REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vps_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSLQRASVSF NKPGHIPFGA VQGYAPGGVP AYSNKHDHYF SGERNIEDNI DATA SEQUENCE FFGFKYQCVE FARRWLLVRK GLLLPDVNWA CHIFQLKEVR DAATTESFAV DATA SEQUENCE LQVRNGTTTK PEADALLVYP STDANPVGHV GTITEVGDDY VCVADQNYRF DATA SEQUENCE HKWESSCAYK LKLDHRDGIW TIIDDIDADE IEIPLGWLTF PGRANRPEGA DATA SEQUENCE PPVALHPSLH FKEPPKPYLL RRNFLPTESK ANWLDMNNPA ERLFVEEFGX DATA SEQUENCE XXXXXXXXXX VVSYYESNHE FHLRCVAYGT QLHAIFMEAT AQVIESDEKL DATA SEQUENCE RLFAIPEEFW PRIRHSWKYQ QTYISGRFDF AFNNETGEVK CFEYNADSAS DATA SEQUENCE TLLECGLIQQ KWAESVGLDK QDTRGSGFAV ERNLKMAWAN SGATGRVHFC DATA SEQUENCE VDEEREEQYT ALYCMQAAEA VGLEGKLCIL FDEFRFDDNG HVVDSDGVRV DATA SEQUENCE RNVWKTWMWE SAITDYYAAR EERGENWKPS PKDKVRLCDL LLGDDWEILY DATA SEQUENCE FEPMWKVIPS NKAILPMIYH NHPEHPAILK AEYELTDELR KHGYAKKPIV DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXNMI YQQLFELKKQ DDYYAIIGGW DATA SEQUENCE MIGDAFSGTG IREDKSVITG VDSPFAAVRI KTXXXXXXXX XXDIDKMAED DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 S N -0.136 115.574 115.700 0.017 0.000 2.524 3 S HA -0.256 4.219 4.470 0.009 0.000 0.249 3 S C -0.068 174.543 174.600 0.019 0.000 1.261 3 S CA 1.497 59.706 58.200 0.015 0.000 1.551 3 S CB -1.473 61.741 63.200 0.024 0.000 1.976 3 S HN 1.098 nan 8.310 nan 0.000 0.639 4 L N 2.158 123.400 121.223 0.032 0.000 2.345 4 L HA 0.514 4.860 4.340 0.009 0.000 0.274 4 L C 0.889 177.787 176.870 0.048 0.000 0.999 4 L CA -0.583 54.283 54.840 0.044 0.000 0.849 4 L CB 0.914 43.015 42.059 0.071 0.000 1.220 4 L HN 0.259 nan 8.230 nan 0.000 0.422 5 Q N 3.176 122.992 119.800 0.028 0.000 2.020 5 Q HA 0.029 4.374 4.340 0.009 0.000 0.198 5 Q C 0.149 176.183 176.000 0.057 0.000 0.974 5 Q CA 1.052 56.872 55.803 0.028 0.000 0.829 5 Q CB 0.048 28.790 28.738 0.005 0.000 0.894 5 Q HN 0.611 nan 8.270 nan 0.000 0.433 6 R N 0.951 121.502 120.500 0.085 0.000 2.438 6 R HA 0.386 4.731 4.340 0.009 0.000 0.287 6 R C -0.471 175.969 176.300 0.235 0.000 1.077 6 R CA -0.371 55.820 56.100 0.152 0.000 1.034 6 R CB 0.750 31.168 30.300 0.197 0.000 0.993 6 R HN 0.159 nan 8.270 nan 0.000 0.459 7 A N 2.400 125.314 122.820 0.158 0.000 2.565 7 A HA 0.036 4.362 4.320 0.009 0.000 0.237 7 A C 0.439 178.091 177.584 0.112 0.000 1.053 7 A CA -0.028 52.075 52.037 0.110 0.000 0.755 7 A CB 0.069 19.091 19.000 0.037 0.000 0.980 7 A HN 0.831 nan 8.150 nan 0.000 0.506 8 S N 1.272 117.011 115.700 0.066 0.000 2.568 8 S HA 0.389 4.864 4.470 0.009 0.000 0.282 8 S C 0.159 174.627 174.600 -0.219 0.000 1.338 8 S CA 0.010 58.126 58.200 -0.140 0.000 1.045 8 S CB 0.426 63.585 63.200 -0.068 0.000 0.873 8 S HN 1.967 nan 8.310 nan 0.000 0.516 9 V N -0.330 119.372 119.914 -0.353 0.000 2.769 9 V HA 0.979 5.105 4.120 0.009 0.000 0.312 9 V C -0.211 175.712 176.094 -0.285 0.000 1.061 9 V CA -0.196 61.941 62.300 -0.273 0.000 0.931 9 V CB 1.230 32.891 31.823 -0.270 0.000 1.010 9 V HN 1.421 nan 8.190 nan 0.000 0.433 10 S N 2.403 117.947 115.700 -0.261 0.000 2.596 10 S HA 0.649 5.124 4.470 0.009 0.000 0.270 10 S C -0.253 174.181 174.600 -0.275 0.000 1.155 10 S CA -0.533 57.499 58.200 -0.279 0.000 0.827 10 S CB 1.516 64.611 63.200 -0.176 0.000 1.130 10 S HN 0.582 nan 8.310 nan 0.000 0.467 11 F N 1.475 121.366 119.950 -0.099 0.000 2.661 11 F HA 0.300 4.833 4.527 0.011 0.000 0.298 11 F C 1.041 176.787 175.800 -0.090 0.000 1.137 11 F CA -0.078 57.852 58.000 -0.116 0.000 1.454 11 F CB -0.371 38.571 39.000 -0.097 0.000 1.103 11 F HN 0.482 nan 8.300 nan 0.000 0.577 12 N N 2.256 121.008 118.700 0.087 0.000 2.466 12 N HA 0.010 4.755 4.740 0.009 0.000 0.263 12 N C 0.011 175.489 175.510 -0.053 0.000 1.178 12 N CA 0.128 53.198 53.050 0.033 0.000 0.983 12 N CB 0.287 38.796 38.487 0.037 0.000 1.331 12 N HN -0.095 nan 8.380 nan 0.000 0.500 13 K N 2.177 122.480 120.400 -0.161 0.000 2.202 13 K HA 0.310 4.636 4.320 0.009 0.000 0.264 13 K C -2.047 174.451 176.600 -0.171 0.000 1.010 13 K CA -1.770 54.357 56.287 -0.266 0.000 0.940 13 K CB 0.180 32.356 32.500 -0.541 0.000 0.983 13 K HN 0.306 nan 8.250 nan 0.000 0.475 14 P HA 0.084 nan 4.420 nan 0.000 0.271 14 P C 0.619 177.976 177.300 0.095 0.000 1.216 14 P CA 0.339 63.442 63.100 0.004 0.000 0.771 14 P CB 0.802 32.501 31.700 -0.001 0.000 0.864 15 G N 2.381 111.284 108.800 0.171 0.000 2.604 15 G HA2 -0.175 3.790 3.960 0.009 0.000 0.205 15 G HA3 -0.175 3.790 3.960 0.009 0.000 0.205 15 G C -0.097 175.019 174.900 0.360 0.000 1.186 15 G CA -0.381 44.883 45.100 0.272 0.000 0.753 15 G HN 0.633 nan 8.290 nan 0.000 0.526 16 H N 2.085 121.242 119.070 0.145 0.000 2.815 16 H HA 0.581 5.142 4.556 0.009 0.000 0.350 16 H C 1.198 176.602 175.328 0.127 0.000 1.080 16 H CA 0.501 56.653 56.048 0.172 0.000 1.433 16 H CB 0.583 30.399 29.762 0.090 0.000 1.432 16 H HN 0.832 nan 8.280 nan 0.000 0.592 17 I N 0.231 120.935 120.570 0.222 0.000 2.707 17 I HA 0.560 4.736 4.170 0.009 0.000 0.309 17 I C -2.501 173.691 176.117 0.124 0.000 1.001 17 I CA -2.774 58.605 61.300 0.132 0.000 1.129 17 I CB 1.887 39.925 38.000 0.064 0.000 1.308 17 I HN 0.260 nan 8.210 nan 0.000 0.466 18 P HA -0.009 nan 4.420 nan 0.000 0.266 18 P C -0.610 176.773 177.300 0.137 0.000 1.193 18 P CA 0.143 63.315 63.100 0.120 0.000 0.770 18 P CB 0.132 31.897 31.700 0.107 0.000 0.836 19 F N 2.510 122.468 119.950 0.014 0.000 2.604 19 F HA 0.161 4.692 4.527 0.007 0.000 0.393 19 F C 1.583 177.448 175.800 0.108 0.000 1.043 19 F CA 2.023 60.052 58.000 0.049 0.000 1.227 19 F CB -0.362 38.627 39.000 -0.018 0.000 1.016 19 F HN 0.682 nan 8.300 nan 0.000 0.556 20 G N 3.415 111.938 108.800 -0.462 0.000 2.205 20 G HA2 -0.184 3.782 3.960 0.009 0.000 0.261 20 G HA3 -0.184 3.782 3.960 0.009 0.000 0.261 20 G C 0.263 175.075 174.900 -0.146 0.000 0.980 20 G CA 0.021 44.896 45.100 -0.375 0.000 0.632 20 G HN 1.423 nan 8.290 nan 0.000 0.533 21 A N 0.102 122.867 122.820 -0.091 0.000 2.407 21 A HA 0.630 4.956 4.320 0.009 0.000 0.248 21 A C 0.790 178.259 177.584 -0.191 0.000 1.082 21 A CA 0.356 52.347 52.037 -0.077 0.000 0.785 21 A CB 0.818 19.790 19.000 -0.045 0.000 1.020 21 A HN 1.171 nan 8.150 nan 0.000 0.489 22 V N 3.703 123.463 119.914 -0.255 0.000 2.446 22 V HA -0.023 4.103 4.120 0.009 0.000 0.276 22 V C 1.206 176.959 176.094 -0.569 0.000 1.030 22 V CA 0.464 62.427 62.300 -0.562 0.000 1.033 22 V CB 0.291 31.774 31.823 -0.566 0.000 0.993 22 V HN 1.093 nan 8.190 nan 0.000 0.477 23 Q N 3.517 122.848 119.800 -0.781 0.000 2.137 23 Q HA 0.269 4.615 4.340 0.009 0.000 0.198 23 Q C 1.013 176.377 176.000 -1.061 0.000 0.960 23 Q CA 0.959 56.256 55.803 -0.844 0.000 0.847 23 Q CB 0.380 28.510 28.738 -1.013 0.000 0.915 23 Q HN 0.969 nan 8.270 nan 0.000 0.448 24 G N -1.212 106.737 108.800 -1.418 0.000 2.320 24 G HA2 0.321 4.287 3.960 0.009 0.000 0.296 24 G HA3 0.321 4.287 3.960 0.009 0.000 0.296 24 G C -2.122 172.127 174.900 -1.085 0.000 1.306 24 G CA -0.950 43.556 45.100 -0.991 0.000 0.836 24 G HN 0.057 nan 8.290 nan 0.000 0.517 25 Y N 0.350 120.502 120.300 -0.246 0.000 2.364 25 Y HA 0.675 5.231 4.550 0.009 0.000 0.340 25 Y C 0.812 176.843 175.900 0.218 0.000 0.975 25 Y CA -0.122 57.940 58.100 -0.064 0.000 1.089 25 Y CB 2.200 40.629 38.460 -0.051 0.000 1.192 25 Y HN 0.822 nan 8.280 nan 0.000 0.454 26 A N 4.622 127.707 122.820 0.442 0.000 2.351 26 A HA 0.521 4.846 4.320 0.009 0.000 0.257 26 A C -2.565 175.215 177.584 0.327 0.000 1.087 26 A CA -1.721 50.589 52.037 0.454 0.000 0.798 26 A CB -0.237 19.117 19.000 0.590 0.000 1.033 26 A HN 0.485 nan 8.150 nan 0.000 0.488 27 P HA 0.174 nan 4.420 nan 0.000 0.261 27 P C 0.951 178.340 177.300 0.148 0.000 1.173 27 P CA 2.079 65.282 63.100 0.173 0.000 0.760 27 P CB 0.389 32.181 31.700 0.153 0.000 0.783 28 G N 2.584 111.427 108.800 0.072 0.000 2.179 28 G HA2 -0.031 3.934 3.960 0.009 0.000 0.220 28 G HA3 -0.031 3.934 3.960 0.009 0.000 0.220 28 G C 0.684 175.589 174.900 0.008 0.000 0.990 28 G CA 0.190 45.297 45.100 0.011 0.000 0.646 28 G HN 1.033 nan 8.290 nan 0.000 0.517 29 G N -1.589 107.247 108.800 0.061 0.000 2.182 29 G HA2 0.065 4.030 3.960 0.009 0.000 0.248 29 G HA3 0.065 4.030 3.960 0.009 0.000 0.248 29 G C 0.184 175.188 174.900 0.173 0.000 1.042 29 G CA 0.470 45.606 45.100 0.060 0.000 0.775 29 G HN 1.636 nan 8.290 nan 0.000 0.501 30 V N 2.381 122.412 119.914 0.194 0.000 2.334 30 V HA 0.437 4.563 4.120 0.009 0.000 0.267 30 V C -1.194 174.967 176.094 0.113 0.000 1.040 30 V CA -1.390 60.980 62.300 0.117 0.000 0.866 30 V CB 1.338 33.217 31.823 0.094 0.000 1.019 30 V HN 0.322 nan 8.190 nan 0.000 0.468 31 P HA 0.425 nan 4.420 nan 0.000 0.282 31 P C -0.788 176.167 177.300 -0.575 0.000 1.249 31 P CA -0.374 62.323 63.100 -0.672 0.000 0.806 31 P CB 1.673 32.831 31.700 -0.904 0.000 0.984 32 A N 3.553 125.867 122.820 -0.844 0.000 2.271 32 A HA 0.582 4.908 4.320 0.009 0.000 0.317 32 A C -0.940 176.079 177.584 -0.941 0.000 1.245 32 A CA -0.556 51.074 52.037 -0.680 0.000 0.857 32 A CB 0.081 18.570 19.000 -0.851 0.000 1.175 32 A HN 0.442 nan 8.150 nan 0.000 0.512 33 Y N 1.205 121.200 120.300 -0.508 0.000 2.352 33 Y HA 0.471 5.026 4.550 0.009 0.000 0.326 33 Y C 1.220 176.839 175.900 -0.469 0.000 1.166 33 Y CA -0.208 57.467 58.100 -0.708 0.000 1.182 33 Y CB 1.518 39.095 38.460 -1.471 0.000 1.216 33 Y HN 0.618 nan 8.280 nan 0.000 0.474 34 S N 1.313 116.872 115.700 -0.236 0.000 2.510 34 S HA -0.010 4.466 4.470 0.009 0.000 0.279 34 S C 0.491 175.134 174.600 0.070 0.000 1.284 34 S CA -0.480 57.709 58.200 -0.019 0.000 1.059 34 S CB -0.110 63.106 63.200 0.028 0.000 0.901 34 S HN 0.742 nan 8.310 nan 0.000 0.491 35 N N 3.604 122.525 118.700 0.368 0.000 2.327 35 N HA 0.160 4.906 4.740 0.009 0.000 0.231 35 N C 0.894 176.609 175.510 0.342 0.000 1.130 35 N CA 0.092 53.442 53.050 0.500 0.000 0.845 35 N CB -0.338 38.508 38.487 0.598 0.000 1.073 35 N HN 0.878 nan 8.380 nan 0.000 0.496 36 K N -1.566 118.934 120.400 0.167 0.000 9.641 36 K HA -0.375 3.950 4.320 0.009 0.000 0.509 36 K C -0.770 175.544 176.600 -0.476 0.000 0.371 36 K CA 2.302 58.488 56.287 -0.168 0.000 1.955 36 K CB -1.005 31.151 32.500 -0.574 0.000 0.718 36 K HN 0.712 nan 8.250 nan 0.000 1.078 37 H N -1.205 117.483 119.070 -0.636 0.000 2.917 37 H HA 0.374 4.936 4.556 0.009 0.000 0.299 37 H C -1.512 173.577 175.328 -0.399 0.000 1.418 37 H CA -0.522 54.891 56.048 -1.058 0.000 1.138 37 H CB 0.247 29.800 29.762 -0.348 0.000 1.830 37 H HN 0.081 nan 8.280 nan 0.000 0.514 38 D N 1.309 121.742 120.400 0.055 0.000 2.506 38 D HA -0.011 4.635 4.640 0.009 0.000 0.234 38 D C 0.108 176.538 176.300 0.217 0.000 1.143 38 D CA 1.195 55.241 54.000 0.076 0.000 0.871 38 D CB 0.085 40.695 40.800 -0.318 0.000 1.190 38 D HN 0.738 nan 8.370 nan 0.000 0.459 39 H N -1.069 118.183 119.070 0.303 0.000 3.179 39 H HA -0.260 4.302 4.556 0.009 0.000 0.250 39 H C -0.111 175.378 175.328 0.268 0.000 1.142 39 H CA 0.584 56.776 56.048 0.239 0.000 1.165 39 H CB -2.451 27.411 29.762 0.166 0.000 1.253 39 H HN 0.559 nan 8.280 nan 0.000 0.325 40 Y N 0.443 120.865 120.300 0.203 0.000 2.346 40 Y HA 0.367 4.923 4.550 0.011 0.000 0.330 40 Y C -0.299 175.762 175.900 0.269 0.000 1.178 40 Y CA -0.676 57.458 58.100 0.058 0.000 1.331 40 Y CB 0.470 38.712 38.460 -0.363 0.000 1.253 40 Y HN 0.083 nan 8.280 nan 0.000 0.529 41 F N 5.560 125.175 119.950 -0.559 0.000 2.612 41 F HA 0.270 4.803 4.527 0.010 0.000 0.332 41 F C 0.594 176.114 175.800 -0.467 0.000 1.167 41 F CA -0.876 56.948 58.000 -0.294 0.000 0.970 41 F CB 1.273 40.197 39.000 -0.126 0.000 1.234 41 F HN 0.545 nan 8.300 nan 0.000 0.453 42 S N 3.038 118.299 115.700 -0.732 0.000 2.436 42 S HA 0.181 4.657 4.470 0.009 0.000 0.228 42 S C 1.747 175.923 174.600 -0.706 0.000 1.014 42 S CA 0.698 58.551 58.200 -0.578 0.000 0.950 42 S CB -0.502 62.597 63.200 -0.168 0.000 0.784 42 S HN 1.914 nan 8.310 nan 0.000 0.504 43 G N 0.878 108.890 108.800 -1.314 0.000 2.189 43 G HA2 -0.262 3.704 3.960 0.009 0.000 0.267 43 G HA3 -0.262 3.704 3.960 0.009 0.000 0.267 43 G C -0.244 174.547 174.900 -0.182 0.000 0.975 43 G CA 0.461 45.056 45.100 -0.842 0.000 0.644 43 G HN 0.643 nan 8.290 nan 0.000 0.537 44 E N 0.258 120.422 120.200 -0.060 0.000 2.166 44 E HA 0.511 4.867 4.350 0.009 0.000 0.275 44 E C 0.422 177.073 176.600 0.086 0.000 0.941 44 E CA -0.826 55.589 56.400 0.025 0.000 0.784 44 E CB 1.223 30.915 29.700 -0.012 0.000 1.115 44 E HN 0.327 nan 8.360 nan 0.000 0.399 45 R N 1.813 122.272 120.500 -0.068 0.000 2.459 45 R HA 0.211 4.556 4.340 0.009 0.000 0.281 45 R C -0.125 176.121 176.300 -0.091 0.000 1.050 45 R CA -0.650 55.333 56.100 -0.195 0.000 1.055 45 R CB 0.497 30.565 30.300 -0.388 0.000 1.045 45 R HN 0.296 nan 8.270 nan 0.000 0.495 46 N N 2.621 121.303 118.700 -0.031 0.000 2.500 46 N HA 0.244 4.989 4.740 0.009 0.000 0.236 46 N C -1.381 174.194 175.510 0.109 0.000 1.022 46 N CA -0.196 52.875 53.050 0.035 0.000 0.935 46 N CB 0.372 38.900 38.487 0.069 0.000 1.147 46 N HN 0.407 nan 8.380 nan 0.000 0.512 47 I N 1.546 122.141 120.570 0.041 0.000 2.439 47 I HA 0.277 4.453 4.170 0.009 0.000 0.285 47 I C 0.007 176.136 176.117 0.020 0.000 1.021 47 I CA -0.553 60.728 61.300 -0.033 0.000 1.091 47 I CB 1.815 39.749 38.000 -0.110 0.000 1.242 47 I HN 0.230 nan 8.210 nan 0.000 0.439 48 E N 5.608 125.833 120.200 0.042 0.000 2.158 48 E HA 0.214 4.570 4.350 0.009 0.000 0.271 48 E C -0.988 175.581 176.600 -0.052 0.000 0.911 48 E CA -0.498 55.938 56.400 0.061 0.000 0.767 48 E CB 1.094 30.929 29.700 0.224 0.000 1.120 48 E HN 0.519 nan 8.360 nan 0.000 0.405 49 D N 3.318 123.680 120.400 -0.064 0.000 2.689 49 D HA -0.245 4.401 4.640 0.009 0.000 0.237 49 D C -0.286 175.846 176.300 -0.279 0.000 1.148 49 D CA 1.177 55.100 54.000 -0.128 0.000 0.656 49 D CB -1.492 39.261 40.800 -0.078 0.000 1.050 49 D HN 0.885 nan 8.370 nan 0.000 0.426 50 N N -1.542 117.014 118.700 -0.240 0.000 2.713 50 N HA -0.226 4.519 4.740 0.009 0.000 0.251 50 N C -0.252 175.151 175.510 -0.178 0.000 1.117 50 N CA 0.535 53.441 53.050 -0.239 0.000 0.770 50 N CB -0.377 37.839 38.487 -0.452 0.000 1.137 50 N HN 0.366 nan 8.380 nan 0.000 0.566 51 I N 1.579 121.994 120.570 -0.259 0.000 2.297 51 I HA 0.158 4.333 4.170 0.009 0.000 0.291 51 I C 0.245 176.031 176.117 -0.550 0.000 1.033 51 I CA -0.441 60.633 61.300 -0.376 0.000 1.253 51 I CB -0.357 37.313 38.000 -0.550 0.000 1.396 51 I HN -0.003 nan 8.210 nan 0.000 0.476 52 F N 7.339 126.992 119.950 -0.495 0.000 2.466 52 F HA 0.241 4.770 4.527 0.003 0.000 0.363 52 F C 0.199 175.740 175.800 -0.431 0.000 1.109 52 F CA -0.403 57.248 58.000 -0.582 0.000 1.161 52 F CB 0.380 38.890 39.000 -0.817 0.000 1.117 52 F HN 0.309 nan 8.300 nan 0.000 0.539 53 F N 3.520 123.172 119.950 -0.496 0.000 2.530 53 F HA 0.429 4.962 4.527 0.010 0.000 0.292 53 F C 1.495 176.893 175.800 -0.669 0.000 1.109 53 F CA 0.631 58.370 58.000 -0.435 0.000 1.450 53 F CB -0.372 38.514 39.000 -0.189 0.000 1.114 53 F HN 0.664 nan 8.300 nan 0.000 0.560 54 G N -1.020 107.218 108.800 -0.937 0.000 2.369 54 G HA2 0.138 4.104 3.960 0.009 0.000 0.295 54 G HA3 0.138 4.104 3.960 0.009 0.000 0.295 54 G C -1.577 173.201 174.900 -0.203 0.000 1.298 54 G CA -1.380 43.378 45.100 -0.570 0.000 0.940 54 G HN -0.169 nan 8.290 nan 0.000 0.536 55 F N 1.488 121.539 119.950 0.167 0.000 2.384 55 F HA 0.517 5.044 4.527 0.000 0.000 0.338 55 F C 1.365 177.192 175.800 0.045 0.000 1.103 55 F CA -0.192 57.939 58.000 0.218 0.000 1.157 55 F CB 1.385 40.635 39.000 0.416 0.000 1.167 55 F HN 0.263 nan 8.300 nan 0.000 0.529 56 K N 2.398 122.804 120.400 0.010 0.000 2.436 56 K HA 0.001 4.326 4.320 0.009 0.000 0.275 56 K C -1.211 175.401 176.600 0.020 0.000 0.999 56 K CA 0.190 56.145 56.287 -0.554 0.000 0.980 56 K CB 0.243 32.364 32.500 -0.633 0.000 0.919 56 K HN 0.451 nan 8.250 nan 0.000 0.484 57 Y N 2.762 123.218 120.300 0.260 0.000 2.594 57 Y HA 0.037 4.593 4.550 0.011 0.000 0.344 57 Y C 0.749 176.829 175.900 0.300 0.000 1.185 57 Y CA -0.147 58.078 58.100 0.207 0.000 1.565 57 Y CB -0.203 38.285 38.460 0.045 0.000 1.415 57 Y HN 0.397 nan 8.280 nan 0.000 0.488 58 Q N 0.558 120.614 119.800 0.428 0.000 2.185 58 Q HA 0.156 4.502 4.340 0.009 0.000 0.225 58 Q C 1.332 177.535 176.000 0.339 0.000 0.983 58 Q CA -0.387 55.656 55.803 0.400 0.000 0.950 58 Q CB 1.102 30.092 28.738 0.419 0.000 1.176 58 Q HN 0.891 nan 8.270 nan 0.000 0.510 59 C N -1.711 117.763 119.300 0.289 0.000 2.440 59 C HA -0.018 4.448 4.460 0.009 0.000 0.278 59 C C 2.097 177.202 174.990 0.192 0.000 1.295 59 C CA 0.095 59.233 59.018 0.199 0.000 1.738 59 C CB -0.934 26.858 27.740 0.086 0.000 1.987 59 C HN 0.626 nan 8.230 nan 0.000 0.492 60 V N 1.465 121.502 119.914 0.204 0.000 2.453 60 V HA -0.145 3.980 4.120 0.009 0.000 0.247 60 V C 3.070 179.284 176.094 0.200 0.000 1.048 60 V CA 2.172 64.588 62.300 0.193 0.000 1.049 60 V CB -0.894 31.051 31.823 0.203 0.000 0.672 60 V HN 0.592 nan 8.190 nan 0.000 0.457 61 E N 0.243 120.578 120.200 0.225 0.000 2.097 61 E HA -0.278 4.078 4.350 0.009 0.000 0.196 61 E C 2.107 178.836 176.600 0.216 0.000 1.000 61 E CA 1.840 58.355 56.400 0.191 0.000 0.804 61 E CB -0.240 29.598 29.700 0.230 0.000 0.740 61 E HN 0.580 nan 8.360 nan 0.000 0.454 62 F N 1.068 121.101 119.950 0.138 0.000 2.084 62 F HA -0.121 4.410 4.527 0.008 0.000 0.296 62 F C 2.338 178.228 175.800 0.150 0.000 1.111 62 F CA 1.838 59.911 58.000 0.121 0.000 1.224 62 F CB -0.631 38.425 39.000 0.095 0.000 0.991 62 F HN 0.075 nan 8.300 nan 0.000 0.471 63 A N 0.736 123.718 122.820 0.270 0.000 1.896 63 A HA -0.338 3.987 4.320 0.009 0.000 0.220 63 A C 2.373 180.063 177.584 0.176 0.000 1.206 63 A CA 2.424 54.583 52.037 0.203 0.000 0.647 63 A CB -1.068 18.050 19.000 0.197 0.000 0.828 63 A HN 0.537 nan 8.150 nan 0.000 0.455 64 R N -1.097 119.483 120.500 0.134 0.000 2.062 64 R HA -0.060 4.285 4.340 0.009 0.000 0.229 64 R C 2.474 178.827 176.300 0.089 0.000 1.128 64 R CA 1.378 57.554 56.100 0.126 0.000 0.960 64 R CB -0.260 30.111 30.300 0.119 0.000 0.855 64 R HN 0.516 nan 8.270 nan 0.000 0.432 65 R N -0.515 119.984 120.500 -0.001 0.000 2.083 65 R HA -0.204 4.142 4.340 0.009 0.000 0.237 65 R C 1.962 178.123 176.300 -0.231 0.000 1.137 65 R CA 2.169 58.138 56.100 -0.218 0.000 0.951 65 R CB -0.523 29.498 30.300 -0.466 0.000 0.851 65 R HN 0.436 nan 8.270 nan 0.000 0.434 66 W N 0.457 121.462 121.300 -0.492 0.000 2.358 66 W HA -0.214 4.450 4.660 0.006 0.000 0.303 66 W C 1.645 177.996 176.519 -0.280 0.000 1.208 66 W CA 1.128 58.173 57.345 -0.501 0.000 1.274 66 W CB -0.394 28.626 29.460 -0.734 0.000 1.138 66 W HN 0.165 nan 8.180 nan 0.000 0.515 67 L N 0.713 121.882 121.223 -0.090 0.000 2.083 67 L HA -0.143 4.202 4.340 0.009 0.000 0.209 67 L C 2.378 178.972 176.870 -0.459 0.000 1.083 67 L CA 1.855 56.465 54.840 -0.384 0.000 0.752 67 L CB -1.109 40.903 42.059 -0.078 0.000 0.899 67 L HN 0.125 nan 8.230 nan 0.000 0.433 68 L N -1.926 119.144 121.223 -0.255 0.000 1.989 68 L HA -0.250 4.095 4.340 0.009 0.000 0.211 68 L C 2.387 179.094 176.870 -0.271 0.000 1.071 68 L CA 1.415 56.140 54.840 -0.191 0.000 0.749 68 L CB -0.559 41.493 42.059 -0.011 0.000 0.890 68 L HN 0.079 nan 8.230 nan 0.000 0.431 69 V N -0.642 119.081 119.914 -0.318 0.000 2.358 69 V HA -0.227 3.899 4.120 0.009 0.000 0.246 69 V C 2.567 178.425 176.094 -0.393 0.000 1.047 69 V CA 1.630 63.752 62.300 -0.296 0.000 1.035 69 V CB -0.507 31.154 31.823 -0.271 0.000 0.658 69 V HN 0.371 nan 8.190 nan 0.000 0.452 70 R N 0.173 120.275 120.500 -0.665 0.000 2.127 70 R HA 0.037 4.383 4.340 0.009 0.000 0.217 70 R C 1.843 177.801 176.300 -0.569 0.000 1.074 70 R CA 1.334 56.995 56.100 -0.732 0.000 0.991 70 R CB 0.044 29.481 30.300 -1.440 0.000 0.895 70 R HN 0.279 nan 8.270 nan 0.000 0.450 71 K N -2.097 117.945 120.400 -0.596 0.000 2.521 71 K HA 0.281 4.607 4.320 0.009 0.000 0.213 71 K C 0.220 176.590 176.600 -0.384 0.000 1.223 71 K CA 0.630 56.634 56.287 -0.471 0.000 1.013 71 K CB 1.355 33.489 32.500 -0.610 0.000 1.017 71 K HN 0.273 nan 8.250 nan 0.000 0.591 72 G N 2.321 110.919 108.800 -0.336 0.000 2.176 72 G HA2 -0.248 3.717 3.960 0.009 0.000 0.252 72 G HA3 -0.248 3.717 3.960 0.009 0.000 0.252 72 G C -0.195 174.556 174.900 -0.248 0.000 1.024 72 G CA 0.261 45.216 45.100 -0.241 0.000 0.755 72 G HN 0.157 nan 8.290 nan 0.000 0.507 73 L N -0.695 120.346 121.223 -0.302 0.000 2.385 73 L HA 0.672 5.017 4.340 0.009 0.000 0.273 73 L C -0.174 176.597 176.870 -0.165 0.000 0.990 73 L CA -1.285 53.387 54.840 -0.281 0.000 0.821 73 L CB 1.989 43.770 42.059 -0.462 0.000 1.279 73 L HN 0.082 nan 8.230 nan 0.000 0.412 74 L N 3.812 124.992 121.223 -0.071 0.000 2.257 74 L HA 0.431 4.776 4.340 0.009 0.000 0.290 74 L C -0.525 176.370 176.870 0.042 0.000 1.044 74 L CA -0.177 54.661 54.840 -0.004 0.000 0.810 74 L CB 1.265 43.334 42.059 0.017 0.000 1.193 74 L HN 0.479 nan 8.230 nan 0.000 0.425 75 L N 9.092 130.357 121.223 0.070 0.000 2.360 75 L HA 0.479 4.824 4.340 0.009 0.000 0.276 75 L C -1.985 174.956 176.870 0.120 0.000 1.121 75 L CA -0.983 53.932 54.840 0.124 0.000 0.845 75 L CB 0.246 42.398 42.059 0.155 0.000 1.143 75 L HN 0.539 nan 8.230 nan 0.000 0.452 76 P HA 0.050 nan 4.420 nan 0.000 0.272 76 P C -1.073 176.316 177.300 0.150 0.000 1.240 76 P CA -0.397 62.781 63.100 0.130 0.000 0.791 76 P CB 0.408 32.182 31.700 0.123 0.000 0.978 77 D N -0.207 120.292 120.400 0.165 0.000 2.533 77 D HA 0.107 4.752 4.640 0.009 0.000 0.236 77 D C -0.225 176.191 176.300 0.193 0.000 1.137 77 D CA 0.794 54.915 54.000 0.202 0.000 0.867 77 D CB 0.550 41.485 40.800 0.226 0.000 1.170 77 D HN -0.007 nan 8.370 nan 0.000 0.474 78 V N 3.142 123.191 119.914 0.226 0.000 2.777 78 V HA 0.062 4.188 4.120 0.009 0.000 0.306 78 V C 0.957 177.224 176.094 0.288 0.000 1.112 78 V CA -0.763 61.685 62.300 0.246 0.000 0.917 78 V CB 1.925 33.903 31.823 0.258 0.000 1.018 78 V HN 0.590 nan 8.190 nan 0.000 0.426 79 N N 3.350 122.225 118.700 0.291 0.000 2.173 79 N HA -0.039 4.706 4.740 0.009 0.000 0.184 79 N C -0.243 175.544 175.510 0.461 0.000 1.025 79 N CA 0.680 53.902 53.050 0.288 0.000 0.852 79 N CB 0.143 38.692 38.487 0.103 0.000 0.998 79 N HN 0.461 nan 8.380 nan 0.000 0.427 80 W N 0.444 121.838 121.300 0.157 0.000 2.529 80 W HA 0.632 5.313 4.660 0.034 0.000 0.321 80 W C 0.747 177.261 176.519 -0.009 0.000 1.047 80 W CA -1.703 55.630 57.345 -0.020 0.000 1.216 80 W CB 1.091 30.376 29.460 -0.292 0.000 1.357 80 W HN 0.095 nan 8.180 nan 0.000 0.489 81 A N 2.221 125.162 122.820 0.202 0.000 1.915 81 A HA -0.326 3.999 4.320 0.009 0.000 0.220 81 A C 2.013 179.692 177.584 0.158 0.000 1.198 81 A CA 3.018 55.148 52.037 0.154 0.000 0.647 81 A CB -1.245 17.809 19.000 0.089 0.000 0.825 81 A HN 0.879 nan 8.150 nan 0.000 0.456 82 C N -2.277 117.087 119.300 0.107 0.000 2.437 82 C HA -0.002 4.463 4.460 0.009 0.000 0.283 82 C C 2.228 177.358 174.990 0.233 0.000 1.424 82 C CA 0.827 59.927 59.018 0.137 0.000 1.782 82 C CB -2.361 25.437 27.740 0.096 0.000 1.833 82 C HN 0.692 nan 8.230 nan 0.000 0.532 83 H N 0.599 119.836 119.070 0.279 0.000 2.524 83 H HA 0.114 4.677 4.556 0.012 0.000 0.282 83 H C 2.067 177.521 175.328 0.211 0.000 1.016 83 H CA 1.034 57.221 56.048 0.233 0.000 1.270 83 H CB -0.088 29.796 29.762 0.202 0.000 1.394 83 H HN 0.455 nan 8.280 nan 0.000 0.568 84 I N 0.192 120.961 120.570 0.332 0.000 2.236 84 I HA -0.336 3.839 4.170 0.009 0.000 0.249 84 I C 1.947 178.232 176.117 0.280 0.000 1.102 84 I CA 1.182 62.648 61.300 0.276 0.000 1.365 84 I CB -0.234 37.917 38.000 0.253 0.000 1.051 84 I HN 0.268 nan 8.210 nan 0.000 0.420 85 F N 1.311 121.341 119.950 0.133 0.000 2.365 85 F HA -0.188 4.343 4.527 0.007 0.000 0.300 85 F C 2.276 178.114 175.800 0.064 0.000 1.090 85 F CA 1.419 59.467 58.000 0.079 0.000 1.408 85 F CB -0.263 38.777 39.000 0.066 0.000 1.060 85 F HN 0.103 nan 8.300 nan 0.000 0.534 86 Q N -0.164 119.715 119.800 0.132 0.000 2.365 86 Q HA 0.052 4.397 4.340 0.009 0.000 0.203 86 Q C -0.335 175.664 176.000 -0.001 0.000 0.929 86 Q CA -0.268 55.551 55.803 0.027 0.000 0.948 86 Q CB 0.115 28.908 28.738 0.092 0.000 1.043 86 Q HN 0.088 nan 8.270 nan 0.000 0.505 87 L N 0.872 122.109 121.223 0.025 0.000 2.410 87 L HA 0.016 4.362 4.340 0.009 0.000 0.273 87 L C 0.947 177.805 176.870 -0.020 0.000 1.152 87 L CA 1.040 55.901 54.840 0.036 0.000 0.855 87 L CB 0.804 42.923 42.059 0.101 0.000 1.129 87 L HN -0.024 nan 8.230 nan 0.000 0.463 88 K N 1.518 121.915 120.400 -0.005 0.000 2.335 88 K HA 0.119 4.444 4.320 0.009 0.000 0.195 88 K C -0.245 176.365 176.600 0.016 0.000 1.058 88 K CA 0.375 56.646 56.287 -0.026 0.000 0.988 88 K CB 0.585 33.066 32.500 -0.033 0.000 0.880 88 K HN 0.755 nan 8.250 nan 0.000 0.513 89 E N 0.121 120.362 120.200 0.067 0.000 2.366 89 E HA 0.329 4.685 4.350 0.009 0.000 0.278 89 E C -0.623 176.088 176.600 0.185 0.000 0.923 89 E CA -1.017 55.459 56.400 0.127 0.000 0.761 89 E CB 1.891 31.643 29.700 0.087 0.000 1.231 89 E HN -0.102 nan 8.360 nan 0.000 0.443 90 V N -0.174 119.909 119.914 0.281 0.000 3.420 90 V HA 0.713 4.838 4.120 0.009 0.000 0.295 90 V C -0.175 176.035 176.094 0.193 0.000 1.201 90 V CA -1.064 61.379 62.300 0.238 0.000 0.995 90 V CB 1.371 33.358 31.823 0.274 0.000 1.244 90 V HN 0.749 nan 8.190 nan 0.000 0.466 91 R N -0.400 120.167 120.500 0.112 0.000 2.854 91 R HA 0.480 4.825 4.340 0.009 0.000 0.271 91 R C -1.628 174.674 176.300 0.003 0.000 0.994 91 R CA -0.638 55.507 56.100 0.074 0.000 0.945 91 R CB 1.993 32.323 30.300 0.051 0.000 1.194 91 R HN 0.977 nan 8.270 nan 0.000 0.476 92 D N 0.533 120.936 120.400 0.004 0.000 2.249 92 D HA 0.236 4.881 4.640 0.009 0.000 0.246 92 D C 0.999 177.283 176.300 -0.027 0.000 1.114 92 D CA -0.018 53.956 54.000 -0.043 0.000 0.854 92 D CB 1.607 42.402 40.800 -0.008 0.000 1.132 92 D HN 0.575 nan 8.370 nan 0.000 0.461 93 A N 3.692 126.485 122.820 -0.045 0.000 1.958 93 A HA -0.167 4.159 4.320 0.009 0.000 0.221 93 A C 1.949 179.553 177.584 0.034 0.000 1.178 93 A CA 2.268 54.299 52.037 -0.009 0.000 0.642 93 A CB -0.707 18.274 19.000 -0.031 0.000 0.816 93 A HN 0.661 nan 8.150 nan 0.000 0.453 94 A N -1.466 121.370 122.820 0.026 0.000 1.887 94 A HA 0.132 4.458 4.320 0.009 0.000 0.210 94 A C 2.328 179.967 177.584 0.091 0.000 1.221 94 A CA 1.896 53.971 52.037 0.063 0.000 0.635 94 A CB -0.843 18.177 19.000 0.033 0.000 0.881 94 A HN 0.784 nan 8.150 nan 0.000 0.456 95 T N -3.330 111.247 114.554 0.038 0.000 3.065 95 T HA 0.073 4.429 4.350 0.009 0.000 0.252 95 T C 1.240 175.902 174.700 -0.063 0.000 1.099 95 T CA 1.952 64.063 62.100 0.018 0.000 1.063 95 T CB -0.623 68.258 68.868 0.023 0.000 0.948 95 T HN 1.476 nan 8.240 nan 0.000 0.506 96 T N -1.527 112.984 114.554 -0.073 0.000 8.709 96 T HA -0.244 4.112 4.350 0.009 0.000 0.337 96 T C -0.037 174.642 174.700 -0.035 0.000 1.937 96 T CA 1.413 63.456 62.100 -0.094 0.000 2.878 96 T CB -2.269 66.465 68.868 -0.223 0.000 2.537 96 T HN 0.546 nan 8.240 nan 0.000 1.198 97 E N 3.091 123.287 120.200 -0.006 0.000 2.465 97 E HA 0.424 4.780 4.350 0.009 0.000 0.260 97 E C 0.997 177.641 176.600 0.074 0.000 0.980 97 E CA 0.662 57.079 56.400 0.028 0.000 0.927 97 E CB 0.999 30.724 29.700 0.042 0.000 0.934 97 E HN 0.883 nan 8.360 nan 0.000 0.459 98 S N 2.558 118.302 115.700 0.074 0.000 2.576 98 S HA 0.338 4.813 4.470 0.009 0.000 0.272 98 S C -0.158 174.556 174.600 0.190 0.000 1.352 98 S CA -0.557 57.712 58.200 0.116 0.000 1.021 98 S CB 0.406 63.650 63.200 0.073 0.000 0.887 98 S HN 0.441 nan 8.310 nan 0.000 0.542 99 F N 0.664 120.640 119.950 0.044 0.000 2.574 99 F HA 0.600 5.131 4.527 0.007 0.000 0.313 99 F C -0.365 175.482 175.800 0.079 0.000 1.130 99 F CA -0.828 57.208 58.000 0.059 0.000 0.936 99 F CB 1.252 40.294 39.000 0.070 0.000 1.219 99 F HN 0.922 nan 8.300 nan 0.000 0.445 100 A N 6.237 128.763 122.820 -0.490 0.000 2.395 100 A HA 0.536 4.861 4.320 0.009 0.000 0.286 100 A C -0.232 177.245 177.584 -0.178 0.000 1.193 100 A CA -0.112 51.763 52.037 -0.270 0.000 0.852 100 A CB -0.333 18.494 19.000 -0.287 0.000 1.118 100 A HN 1.183 nan 8.150 nan 0.000 0.524 101 V N 1.706 121.657 119.914 0.062 0.000 3.133 101 V HA 0.631 4.757 4.120 0.009 0.000 0.305 101 V C 0.025 176.058 176.094 -0.102 0.000 1.084 101 V CA -0.748 61.566 62.300 0.024 0.000 1.089 101 V CB 1.010 32.823 31.823 -0.017 0.000 1.073 101 V HN 0.821 nan 8.190 nan 0.000 0.477 102 L N 2.548 123.680 121.223 -0.152 0.000 2.305 102 L HA 0.507 4.852 4.340 0.009 0.000 0.284 102 L C 0.073 176.815 176.870 -0.214 0.000 1.013 102 L CA -0.075 54.672 54.840 -0.156 0.000 0.819 102 L CB 1.484 43.479 42.059 -0.106 0.000 1.227 102 L HN 0.867 nan 8.230 nan 0.000 0.417 103 Q N 3.875 123.512 119.800 -0.271 0.000 2.293 103 Q HA 0.459 4.804 4.340 0.009 0.000 0.263 103 Q C -1.097 174.704 176.000 -0.332 0.000 1.002 103 Q CA -0.283 55.271 55.803 -0.414 0.000 0.910 103 Q CB 1.582 29.943 28.738 -0.629 0.000 1.185 103 Q HN 0.514 nan 8.270 nan 0.000 0.401 104 V N 4.017 123.711 119.914 -0.368 0.000 2.376 104 V HA 0.338 4.463 4.120 0.009 0.000 0.287 104 V C -0.096 175.604 176.094 -0.657 0.000 1.015 104 V CA -0.808 61.184 62.300 -0.513 0.000 0.834 104 V CB 1.254 32.664 31.823 -0.689 0.000 1.001 104 V HN 0.706 nan 8.190 nan 0.000 0.428 105 R N 2.633 122.940 120.500 -0.323 0.000 2.490 105 R HA 0.266 4.611 4.340 0.009 0.000 0.280 105 R C 0.186 176.240 176.300 -0.409 0.000 1.077 105 R CA -0.552 55.433 56.100 -0.192 0.000 1.065 105 R CB 0.556 30.847 30.300 -0.016 0.000 1.003 105 R HN 0.646 nan 8.270 nan 0.000 0.470 106 N N 0.471 118.980 118.700 -0.319 0.000 2.518 106 N HA 0.077 4.822 4.740 0.009 0.000 0.266 106 N C 0.532 176.055 175.510 0.022 0.000 1.196 106 N CA 1.386 54.393 53.050 -0.070 0.000 0.947 106 N CB 0.919 39.423 38.487 0.029 0.000 1.098 106 N HN 0.738 nan 8.380 nan 0.000 0.450 107 G N 0.810 109.690 108.800 0.133 0.000 2.149 107 G HA2 -0.240 3.725 3.960 0.009 0.000 0.235 107 G HA3 -0.240 3.725 3.960 0.009 0.000 0.235 107 G C 0.304 175.266 174.900 0.103 0.000 1.018 107 G CA 0.726 45.896 45.100 0.117 0.000 0.728 107 G HN 0.949 nan 8.290 nan 0.000 0.508 108 T N -4.196 110.437 114.554 0.132 0.000 2.819 108 T HA 0.677 5.033 4.350 0.009 0.000 0.271 108 T C 1.619 176.445 174.700 0.211 0.000 0.986 108 T CA 0.969 63.140 62.100 0.117 0.000 0.989 108 T CB 1.133 70.036 68.868 0.058 0.000 1.396 108 T HN 0.905 nan 8.240 nan 0.000 0.597 109 T N -1.440 113.231 114.554 0.195 0.000 3.169 109 T HA 0.222 4.577 4.350 0.009 0.000 0.250 109 T C 0.406 175.336 174.700 0.383 0.000 1.111 109 T CA -0.278 61.990 62.100 0.280 0.000 1.010 109 T CB -0.847 68.126 68.868 0.176 0.000 0.984 109 T HN 0.598 nan 8.240 nan 0.000 0.537 110 T N 2.804 117.538 114.554 0.300 0.000 2.743 110 T HA 0.322 4.678 4.350 0.009 0.000 0.293 110 T C -0.120 174.640 174.700 0.101 0.000 0.945 110 T CA -0.696 61.520 62.100 0.195 0.000 1.030 110 T CB 1.533 70.481 68.868 0.133 0.000 0.912 110 T HN 0.292 nan 8.240 nan 0.000 0.483 111 K N 4.452 124.611 120.400 -0.402 0.000 2.382 111 K HA 0.197 4.523 4.320 0.009 0.000 0.275 111 K C -2.118 174.242 176.600 -0.400 0.000 1.009 111 K CA -1.595 54.027 56.287 -1.109 0.000 0.970 111 K CB 0.403 32.005 32.500 -1.497 0.000 0.934 111 K HN 0.285 nan 8.250 nan 0.000 0.479 112 P HA 0.059 nan 4.420 nan 0.000 0.274 112 P C -1.391 175.585 177.300 -0.539 0.000 1.256 112 P CA -0.100 62.570 63.100 -0.716 0.000 0.795 112 P CB 0.658 31.512 31.700 -1.410 0.000 1.038 113 E N -0.640 119.276 120.200 -0.473 0.000 2.383 113 E HA 0.658 5.013 4.350 0.009 0.000 0.275 113 E C -0.943 175.514 176.600 -0.239 0.000 0.918 113 E CA -1.408 54.827 56.400 -0.276 0.000 0.764 113 E CB 1.533 31.161 29.700 -0.121 0.000 1.252 113 E HN 0.398 nan 8.360 nan 0.000 0.449 114 A N 1.776 124.508 122.820 -0.147 0.000 2.475 114 A HA 0.125 4.451 4.320 0.009 0.000 0.239 114 A C 0.151 177.767 177.584 0.053 0.000 1.087 114 A CA 0.676 52.674 52.037 -0.065 0.000 0.779 114 A CB -0.338 18.649 19.000 -0.021 0.000 1.036 114 A HN 0.869 nan 8.150 nan 0.000 0.506 115 D N -2.031 118.453 120.400 0.140 0.000 2.746 115 D HA -0.123 4.522 4.640 0.009 0.000 0.236 115 D C -0.015 176.553 176.300 0.446 0.000 1.129 115 D CA 1.495 55.734 54.000 0.399 0.000 0.691 115 D CB -1.813 39.222 40.800 0.392 0.000 1.077 115 D HN 1.161 nan 8.370 nan 0.000 0.432 116 A N -0.010 122.921 122.820 0.184 0.000 2.380 116 A HA 0.741 5.066 4.320 0.009 0.000 0.315 116 A C 0.028 177.661 177.584 0.082 0.000 1.101 116 A CA -0.683 51.484 52.037 0.217 0.000 0.771 116 A CB 1.346 20.416 19.000 0.115 0.000 1.287 116 A HN 0.158 nan 8.150 nan 0.000 0.436 117 L N 2.448 123.795 121.223 0.205 0.000 2.282 117 L HA 0.234 4.579 4.340 0.009 0.000 0.287 117 L C -0.335 176.641 176.870 0.176 0.000 1.075 117 L CA -0.580 54.340 54.840 0.133 0.000 0.839 117 L CB 0.611 42.823 42.059 0.254 0.000 1.219 117 L HN 0.662 nan 8.230 nan 0.000 0.434 118 L N 5.334 126.609 121.223 0.088 0.000 2.426 118 L HA 0.300 4.646 4.340 0.009 0.000 0.271 118 L C -0.293 176.636 176.870 0.098 0.000 1.169 118 L CA 0.463 55.370 54.840 0.112 0.000 0.836 118 L CB 1.227 43.285 42.059 -0.002 0.000 1.112 118 L HN 0.234 nan 8.230 nan 0.000 0.465 119 V N 5.799 125.752 119.914 0.065 0.000 2.569 119 V HA 0.334 4.459 4.120 0.009 0.000 0.301 119 V C -0.763 175.335 176.094 0.006 0.000 1.044 119 V CA -0.664 61.685 62.300 0.082 0.000 0.874 119 V CB 1.200 33.095 31.823 0.120 0.000 1.002 119 V HN 0.583 nan 8.190 nan 0.000 0.424 120 Y N 6.330 126.628 120.300 -0.003 0.000 2.301 120 Y HA 0.436 4.991 4.550 0.008 0.000 0.325 120 Y C -1.705 174.200 175.900 0.008 0.000 1.203 120 Y CA -2.065 56.047 58.100 0.020 0.000 1.255 120 Y CB 1.432 39.948 38.460 0.093 0.000 1.232 120 Y HN 0.415 nan 8.280 nan 0.000 0.501 121 P HA 0.009 nan 4.420 nan 0.000 0.276 121 P C -0.555 176.808 177.300 0.106 0.000 1.261 121 P CA -0.466 62.690 63.100 0.094 0.000 0.800 121 P CB 1.186 32.919 31.700 0.055 0.000 1.066 122 S N -0.221 115.532 115.700 0.089 0.000 2.548 122 S HA 0.400 4.876 4.470 0.009 0.000 0.277 122 S C -0.046 174.590 174.600 0.060 0.000 1.315 122 S CA -0.021 58.211 58.200 0.054 0.000 1.050 122 S CB -0.723 62.545 63.200 0.114 0.000 0.918 122 S HN 0.664 nan 8.310 nan 0.000 0.497 123 T N 1.469 116.040 114.554 0.030 0.000 2.903 123 T HA 0.400 4.756 4.350 0.009 0.000 0.299 123 T C 0.237 174.950 174.700 0.020 0.000 1.093 123 T CA -0.837 61.286 62.100 0.039 0.000 1.002 123 T CB 1.207 70.103 68.868 0.046 0.000 1.127 123 T HN 0.354 nan 8.240 nan 0.000 0.488 124 D N 1.274 121.692 120.400 0.031 0.000 2.220 124 D HA -0.080 4.565 4.640 0.009 0.000 0.198 124 D C 1.928 178.232 176.300 0.008 0.000 1.001 124 D CA 2.011 56.025 54.000 0.023 0.000 0.875 124 D CB -0.237 40.578 40.800 0.025 0.000 0.921 124 D HN 0.789 nan 8.370 nan 0.000 0.454 125 A N -0.844 121.982 122.820 0.009 0.000 2.169 125 A HA 0.112 4.437 4.320 0.009 0.000 0.210 125 A C 0.804 178.392 177.584 0.007 0.000 1.168 125 A CA -0.007 52.035 52.037 0.007 0.000 0.813 125 A CB 0.298 19.306 19.000 0.013 0.000 0.861 125 A HN 0.134 nan 8.150 nan 0.000 0.481 126 N N -0.522 118.177 118.700 -0.001 0.000 2.653 126 N HA 0.264 5.009 4.740 0.009 0.000 0.261 126 N C -2.585 172.870 175.510 -0.091 0.000 1.216 126 N CA -1.650 51.396 53.050 -0.007 0.000 0.784 126 N CB 1.748 40.261 38.487 0.044 0.000 1.327 126 N HN -0.115 nan 8.380 nan 0.000 0.539 127 P HA -0.052 nan 4.420 nan 0.000 0.221 127 P C 1.225 178.053 177.300 -0.786 0.000 1.155 127 P CA 0.725 63.609 63.100 -0.360 0.000 0.812 127 P CB 0.286 31.791 31.700 -0.326 0.000 0.801 128 V N -4.053 115.343 119.914 -0.865 0.000 3.129 128 V HA 0.389 4.515 4.120 0.009 0.000 0.259 128 V C 1.210 177.097 176.094 -0.344 0.000 1.116 128 V CA 0.732 62.405 62.300 -1.045 0.000 1.127 128 V CB -1.229 30.052 31.823 -0.904 0.000 0.742 128 V HN 0.371 nan 8.190 nan 0.000 0.474 129 G N 0.178 108.887 108.800 -0.152 0.000 2.542 129 G HA2 -0.137 3.828 3.960 0.009 0.000 0.235 129 G HA3 -0.137 3.828 3.960 0.009 0.000 0.235 129 G C -0.352 174.613 174.900 0.109 0.000 1.286 129 G CA 0.511 45.632 45.100 0.035 0.000 0.904 129 G HN 1.531 nan 8.290 nan 0.000 0.577 130 H N -2.297 116.764 119.070 -0.014 0.000 3.037 130 H HA 0.672 5.233 4.556 0.009 0.000 0.336 130 H C -1.424 173.916 175.328 0.020 0.000 1.323 130 H CA 0.259 56.216 56.048 -0.151 0.000 1.159 130 H CB 1.924 31.253 29.762 -0.720 0.000 1.882 130 H HN 1.446 nan 8.280 nan 0.000 0.535 131 V N 3.189 122.680 119.914 -0.706 0.000 2.686 131 V HA 0.872 4.997 4.120 0.009 0.000 0.306 131 V C -0.470 175.321 176.094 -0.504 0.000 1.065 131 V CA 0.503 62.600 62.300 -0.338 0.000 0.894 131 V CB 1.390 33.172 31.823 -0.067 0.000 1.004 131 V HN 1.036 nan 8.190 nan 0.000 0.424 132 G N 3.245 111.921 108.800 -0.207 0.000 2.714 132 G HA2 0.666 4.632 3.960 0.009 0.000 0.292 132 G HA3 0.666 4.632 3.960 0.009 0.000 0.292 132 G C -0.787 174.023 174.900 -0.150 0.000 1.308 132 G CA -0.583 44.422 45.100 -0.158 0.000 0.964 132 G HN 0.704 nan 8.290 nan 0.000 0.484 133 T N 0.747 115.156 114.554 -0.241 0.000 2.824 133 T HA 0.457 4.812 4.350 0.009 0.000 0.280 133 T C 0.120 174.618 174.700 -0.337 0.000 0.995 133 T CA -0.032 61.797 62.100 -0.450 0.000 1.009 133 T CB 1.119 69.475 68.868 -0.853 0.000 0.955 133 T HN 0.306 nan 8.240 nan 0.000 0.452 134 I N 3.238 123.632 120.570 -0.293 0.000 2.337 134 I HA 0.191 4.366 4.170 0.009 0.000 0.291 134 I C 1.742 177.750 176.117 -0.183 0.000 1.046 134 I CA -0.362 60.788 61.300 -0.250 0.000 1.324 134 I CB 1.185 39.007 38.000 -0.296 0.000 1.409 134 I HN 0.798 nan 8.210 nan 0.000 0.494 135 T N 1.017 115.483 114.554 -0.147 0.000 3.037 135 T HA 0.199 4.555 4.350 0.009 0.000 0.251 135 T C 0.408 175.088 174.700 -0.034 0.000 1.079 135 T CA 0.048 62.119 62.100 -0.047 0.000 1.067 135 T CB 0.296 69.149 68.868 -0.025 0.000 0.948 135 T HN 0.671 nan 8.240 nan 0.000 0.496 136 E N -0.193 119.963 120.200 -0.074 0.000 2.388 136 E HA 0.517 4.872 4.350 0.009 0.000 0.280 136 E C -2.260 174.250 176.600 -0.150 0.000 1.019 136 E CA -0.861 55.501 56.400 -0.064 0.000 0.806 136 E CB 2.508 32.223 29.700 0.025 0.000 1.246 136 E HN 0.027 nan 8.360 nan 0.000 0.443 137 V N 2.835 122.608 119.914 -0.235 0.000 2.419 137 V HA 0.511 4.636 4.120 0.009 0.000 0.287 137 V C 0.592 176.385 176.094 -0.502 0.000 1.017 137 V CA -0.179 61.887 62.300 -0.391 0.000 0.844 137 V CB 1.077 32.666 31.823 -0.391 0.000 1.011 137 V HN 0.751 nan 8.190 nan 0.000 0.429 138 G N 2.122 110.346 108.800 -0.961 0.000 2.508 138 G HA2 0.254 4.220 3.960 0.009 0.000 0.278 138 G HA3 0.254 4.220 3.960 0.009 0.000 0.278 138 G C 0.489 175.095 174.900 -0.491 0.000 1.389 138 G CA -0.151 44.372 45.100 -0.962 0.000 1.050 138 G HN 0.576 nan 8.290 nan 0.000 0.522 139 D N -0.146 120.112 120.400 -0.237 0.000 2.117 139 D HA -0.085 4.560 4.640 0.009 0.000 0.197 139 D C 1.169 177.498 176.300 0.047 0.000 0.987 139 D CA 1.714 55.699 54.000 -0.026 0.000 0.829 139 D CB 0.173 41.008 40.800 0.059 0.000 0.961 139 D HN 0.533 nan 8.370 nan 0.000 0.460 140 D N -1.689 118.718 120.400 0.012 0.000 2.636 140 D HA 0.025 4.670 4.640 0.009 0.000 0.270 140 D C -0.218 176.192 176.300 0.184 0.000 1.430 140 D CA -0.618 53.463 54.000 0.134 0.000 0.796 140 D CB -0.642 40.258 40.800 0.166 0.000 1.117 140 D HN 0.310 nan 8.370 nan 0.000 0.480 141 Y N -1.473 118.849 120.300 0.036 0.000 2.689 141 Y HA 0.670 5.226 4.550 0.009 0.000 0.333 141 Y C -1.522 174.346 175.900 -0.053 0.000 1.208 141 Y CA -1.676 56.425 58.100 0.002 0.000 1.055 141 Y CB 0.981 39.438 38.460 -0.006 0.000 1.304 141 Y HN -0.024 nan 8.280 nan 0.000 0.455 142 V N -1.505 118.470 119.914 0.102 0.000 2.823 142 V HA 0.797 4.923 4.120 0.009 0.000 0.312 142 V C -0.624 175.540 176.094 0.117 0.000 1.072 142 V CA -1.115 61.177 62.300 -0.013 0.000 0.937 142 V CB 1.200 32.923 31.823 -0.167 0.000 1.013 142 V HN 1.105 nan 8.190 nan 0.000 0.430 143 C N 2.898 122.216 119.300 0.030 0.000 2.365 143 C HA 0.833 5.298 4.460 0.009 0.000 0.351 143 C C 0.226 175.051 174.990 -0.273 0.000 1.240 143 C CA -0.380 58.572 59.018 -0.110 0.000 2.062 143 C CB 0.746 28.434 27.740 -0.087 0.000 2.387 143 C HN 0.810 nan 8.230 nan 0.000 0.537 144 V N 2.466 122.071 119.914 -0.514 0.000 2.540 144 V HA 0.739 4.864 4.120 0.009 0.000 0.302 144 V C 0.145 175.782 176.094 -0.763 0.000 1.035 144 V CA -0.321 61.598 62.300 -0.635 0.000 0.873 144 V CB 1.630 32.965 31.823 -0.815 0.000 0.992 144 V HN 1.055 nan 8.190 nan 0.000 0.428 145 A N 4.095 126.604 122.820 -0.518 0.000 2.288 145 A HA 0.906 5.231 4.320 0.009 0.000 0.320 145 A C -0.691 176.556 177.584 -0.561 0.000 1.217 145 A CA -0.346 51.393 52.037 -0.497 0.000 0.840 145 A CB 0.723 19.678 19.000 -0.075 0.000 1.179 145 A HN 0.982 nan 8.150 nan 0.000 0.504 146 D N 1.064 121.071 120.400 -0.655 0.000 2.713 146 D HA 0.386 5.031 4.640 0.009 0.000 0.306 146 D C -0.885 175.136 176.300 -0.465 0.000 1.299 146 D CA -0.489 53.104 54.000 -0.678 0.000 0.823 146 D CB 0.378 41.065 40.800 -0.189 0.000 1.353 146 D HN 0.436 nan 8.370 nan 0.000 0.447 147 Q N -0.834 118.836 119.800 -0.215 0.000 2.387 147 Q HA 0.532 4.878 4.340 0.009 0.000 0.273 147 Q C -0.698 175.358 176.000 0.094 0.000 1.089 147 Q CA -0.859 54.919 55.803 -0.041 0.000 0.824 147 Q CB 1.702 30.505 28.738 0.108 0.000 1.367 147 Q HN 0.581 nan 8.270 nan 0.000 0.443 148 N N -0.038 118.657 118.700 -0.009 0.000 2.776 148 N HA -0.226 4.519 4.740 0.009 0.000 0.250 148 N C -1.030 174.541 175.510 0.102 0.000 1.112 148 N CA 0.865 53.986 53.050 0.119 0.000 0.733 148 N CB -0.743 37.950 38.487 0.344 0.000 1.097 148 N HN 0.688 nan 8.380 nan 0.000 0.558 149 Y N -0.955 119.099 120.300 -0.409 0.000 2.701 149 Y HA 0.434 4.990 4.550 0.009 0.000 0.275 149 Y C 0.997 176.601 175.900 -0.493 0.000 1.133 149 Y CA 0.530 58.366 58.100 -0.439 0.000 1.241 149 Y CB 0.497 38.656 38.460 -0.502 0.000 1.389 149 Y HN -0.054 nan 8.280 nan 0.000 0.486 150 R N -1.081 119.116 120.500 -0.504 0.000 2.837 150 R HA 0.429 4.774 4.340 0.009 0.000 0.271 150 R C -1.321 174.469 176.300 -0.850 0.000 0.993 150 R CA -0.447 55.397 56.100 -0.426 0.000 0.931 150 R CB 0.625 30.932 30.300 0.011 0.000 1.206 150 R HN -0.072 nan 8.270 nan 0.000 0.474 151 F N -0.328 119.515 119.950 -0.178 0.000 2.775 151 F HA 0.249 4.781 4.527 0.008 0.000 0.313 151 F C 0.227 175.940 175.800 -0.145 0.000 1.121 151 F CA -0.577 57.268 58.000 -0.259 0.000 1.206 151 F CB 0.065 38.740 39.000 -0.542 0.000 1.052 151 F HN 0.553 nan 8.300 nan 0.000 0.524 152 H N -1.653 117.474 119.070 0.096 0.000 2.509 152 H HA 0.369 4.931 4.556 0.009 0.000 0.359 152 H C 0.126 175.544 175.328 0.150 0.000 1.253 152 H CA -1.171 54.956 56.048 0.131 0.000 1.373 152 H CB 0.574 30.410 29.762 0.123 0.000 1.555 152 H HN -0.132 nan 8.280 nan 0.000 0.586 153 K N 1.519 122.042 120.400 0.205 0.000 2.383 153 K HA 0.008 4.333 4.320 0.009 0.000 0.286 153 K C -0.833 175.990 176.600 0.372 0.000 1.051 153 K CA -0.456 55.908 56.287 0.129 0.000 0.974 153 K CB 0.234 32.790 32.500 0.093 0.000 0.968 153 K HN 0.476 nan 8.250 nan 0.000 0.475 154 W N 2.637 123.929 121.300 -0.014 0.000 2.193 154 W HA 0.007 4.672 4.660 0.008 0.000 0.338 154 W C 0.939 177.508 176.519 0.082 0.000 1.310 154 W CA -0.264 57.120 57.345 0.064 0.000 1.243 154 W CB 0.041 29.471 29.460 -0.050 0.000 1.165 154 W HN 0.631 nan 8.180 nan 0.000 0.566 155 E N 0.840 121.212 120.200 0.287 0.000 2.437 155 E HA 0.121 4.476 4.350 0.009 0.000 0.189 155 E C 0.528 177.204 176.600 0.126 0.000 1.054 155 E CA 0.105 56.599 56.400 0.156 0.000 0.874 155 E CB 0.709 30.458 29.700 0.081 0.000 1.011 155 E HN 0.270 nan 8.360 nan 0.000 0.474 156 S N -0.674 115.132 115.700 0.176 0.000 2.761 156 S HA 0.087 4.562 4.470 0.009 0.000 0.290 156 S C 0.042 174.776 174.600 0.222 0.000 1.222 156 S CA -0.096 58.181 58.200 0.128 0.000 0.954 156 S CB 0.525 63.743 63.200 0.030 0.000 1.281 156 S HN 0.080 nan 8.310 nan 0.000 0.527 157 S N 0.288 116.080 115.700 0.153 0.000 2.634 157 S HA 0.319 4.795 4.470 0.009 0.000 0.221 157 S C 0.638 175.317 174.600 0.132 0.000 0.952 157 S CA 0.201 58.542 58.200 0.234 0.000 0.930 157 S CB -1.657 61.638 63.200 0.159 0.000 0.780 157 S HN 1.167 nan 8.310 nan 0.000 0.498 158 C N -2.012 117.157 119.300 -0.218 0.000 3.213 158 C HA 0.966 5.432 4.460 0.009 0.000 0.319 158 C C 1.573 175.571 174.990 -1.654 0.000 1.386 158 C CA -0.347 58.165 59.018 -0.843 0.000 1.494 158 C CB 1.111 28.539 27.740 -0.521 0.000 1.905 158 C HN 0.244 nan 8.230 nan 0.000 0.456 159 A N -0.152 121.564 122.820 -1.840 0.000 1.935 159 A HA 0.509 4.835 4.320 0.009 0.000 0.214 159 A C 0.482 177.824 177.584 -0.403 0.000 1.178 159 A CA 1.553 52.722 52.037 -1.447 0.000 0.640 159 A CB -0.317 18.224 19.000 -0.765 0.000 0.825 159 A HN 1.605 nan 8.150 nan 0.000 0.447 160 Y N -3.861 116.212 120.300 -0.378 0.000 2.713 160 Y HA 0.664 5.219 4.550 0.008 0.000 0.335 160 Y C -0.954 174.855 175.900 -0.152 0.000 1.222 160 Y CA -1.864 56.120 58.100 -0.194 0.000 1.061 160 Y CB 0.568 38.969 38.460 -0.098 0.000 1.314 160 Y HN -0.135 nan 8.280 nan 0.000 0.453 161 K N 1.795 122.239 120.400 0.073 0.000 2.164 161 K HA 0.726 5.051 4.320 0.009 0.000 0.258 161 K C -1.362 175.350 176.600 0.187 0.000 0.951 161 K CA -0.735 55.583 56.287 0.052 0.000 0.844 161 K CB 1.997 34.458 32.500 -0.064 0.000 1.099 161 K HN 0.610 nan 8.250 nan 0.000 0.435 162 L N 2.179 123.513 121.223 0.185 0.000 2.342 162 L HA 0.406 4.752 4.340 0.009 0.000 0.271 162 L C 0.137 177.100 176.870 0.155 0.000 1.008 162 L CA -1.104 53.847 54.840 0.185 0.000 0.818 162 L CB 1.601 43.777 42.059 0.196 0.000 1.296 162 L HN 0.416 nan 8.230 nan 0.000 0.427 163 K N 1.950 122.428 120.400 0.130 0.000 2.524 163 K HA 0.088 4.413 4.320 0.009 0.000 0.279 163 K C -0.765 175.909 176.600 0.124 0.000 0.993 163 K CA -0.055 56.309 56.287 0.127 0.000 1.030 163 K CB 0.623 33.182 32.500 0.099 0.000 0.891 163 K HN 0.196 nan 8.250 nan 0.000 0.488 164 L N 4.117 125.423 121.223 0.138 0.000 2.316 164 L HA 0.224 4.569 4.340 0.009 0.000 0.280 164 L C -0.548 176.436 176.870 0.190 0.000 1.006 164 L CA -0.211 54.721 54.840 0.154 0.000 0.836 164 L CB 1.174 43.302 42.059 0.115 0.000 1.221 164 L HN 0.527 nan 8.230 nan 0.000 0.418 165 D N 3.526 124.031 120.400 0.175 0.000 2.225 165 D HA 0.209 4.854 4.640 0.009 0.000 0.249 165 D C -1.205 175.166 176.300 0.117 0.000 1.052 165 D CA -0.001 54.072 54.000 0.122 0.000 0.909 165 D CB 0.831 41.680 40.800 0.081 0.000 1.186 165 D HN 0.770 nan 8.370 nan 0.000 0.431 166 H N 3.470 122.445 119.070 -0.159 0.000 3.177 166 H HA 0.264 4.826 4.556 0.009 0.000 0.314 166 H C -0.944 174.200 175.328 -0.305 0.000 1.059 166 H CA -0.735 55.042 56.048 -0.452 0.000 1.515 166 H CB 0.790 30.067 29.762 -0.807 0.000 1.672 166 H HN 0.476 nan 8.280 nan 0.000 0.514 167 R N 3.832 124.122 120.500 -0.350 0.000 2.673 167 R HA 0.250 4.596 4.340 0.009 0.000 0.281 167 R C -1.057 175.063 176.300 -0.299 0.000 0.991 167 R CA -0.726 55.181 56.100 -0.321 0.000 0.896 167 R CB 1.390 31.592 30.300 -0.163 0.000 1.201 167 R HN 0.463 nan 8.270 nan 0.000 0.457 168 D N 2.204 122.433 120.400 -0.284 0.000 2.740 168 D HA -0.227 4.418 4.640 0.009 0.000 0.231 168 D C 0.820 177.009 176.300 -0.186 0.000 1.194 168 D CA 1.832 55.713 54.000 -0.199 0.000 0.673 168 D CB -0.865 39.866 40.800 -0.116 0.000 0.995 168 D HN 1.135 nan 8.370 nan 0.000 0.411 169 G N -0.617 108.019 108.800 -0.273 0.000 2.189 169 G HA2 -0.320 3.645 3.960 0.009 0.000 0.267 169 G HA3 -0.320 3.645 3.960 0.009 0.000 0.267 169 G C 0.389 175.251 174.900 -0.063 0.000 0.975 169 G CA 0.441 45.475 45.100 -0.112 0.000 0.644 169 G HN 0.531 nan 8.290 nan 0.000 0.537 170 I N -0.215 120.283 120.570 -0.120 0.000 2.412 170 I HA 0.502 4.677 4.170 0.009 0.000 0.296 170 I C -0.272 175.816 176.117 -0.048 0.000 0.987 170 I CA -1.117 60.172 61.300 -0.018 0.000 1.180 170 I CB 1.200 39.205 38.000 0.008 0.000 1.340 170 I HN 0.150 nan 8.210 nan 0.000 0.455 171 W N 4.738 126.143 121.300 0.176 0.000 2.391 171 W HA 0.460 5.126 4.660 0.009 0.000 0.311 171 W C -0.237 176.370 176.519 0.147 0.000 1.087 171 W CA -0.386 57.051 57.345 0.153 0.000 1.209 171 W CB 1.627 31.159 29.460 0.120 0.000 1.273 171 W HN 0.300 nan 8.180 nan 0.000 0.482 172 T N 4.758 119.510 114.554 0.330 0.000 2.985 172 T HA 0.381 4.737 4.350 0.009 0.000 0.315 172 T C -0.306 174.508 174.700 0.190 0.000 1.001 172 T CA -0.658 61.579 62.100 0.228 0.000 1.016 172 T CB 0.406 69.355 68.868 0.136 0.000 0.993 172 T HN 0.141 nan 8.240 nan 0.000 0.454 173 I N 3.997 124.675 120.570 0.179 0.000 2.587 173 I HA 0.241 4.417 4.170 0.009 0.000 0.284 173 I C -0.053 176.107 176.117 0.071 0.000 1.134 173 I CA 0.107 61.464 61.300 0.096 0.000 1.410 173 I CB 0.326 38.346 38.000 0.032 0.000 1.392 173 I HN 0.485 nan 8.210 nan 0.000 0.545 174 I N 5.978 126.594 120.570 0.077 0.000 2.436 174 I HA 0.176 4.351 4.170 0.009 0.000 0.289 174 I C -0.235 175.940 176.117 0.098 0.000 1.010 174 I CA -0.486 60.858 61.300 0.075 0.000 1.098 174 I CB 1.854 39.898 38.000 0.073 0.000 1.266 174 I HN 0.466 nan 8.210 nan 0.000 0.434 175 D N 6.211 126.686 120.400 0.126 0.000 2.524 175 D HA 0.090 4.735 4.640 0.009 0.000 0.222 175 D C -0.158 176.206 176.300 0.106 0.000 1.142 175 D CA -0.269 53.833 54.000 0.170 0.000 0.973 175 D CB 0.454 41.464 40.800 0.351 0.000 1.025 175 D HN 0.487 nan 8.370 nan 0.000 0.519 176 D N 2.525 122.966 120.400 0.069 0.000 2.615 176 D HA 0.059 4.705 4.640 0.009 0.000 0.236 176 D C 1.682 177.990 176.300 0.013 0.000 1.233 176 D CA -0.365 53.657 54.000 0.038 0.000 0.829 176 D CB -0.223 40.599 40.800 0.036 0.000 1.024 176 D HN 0.358 nan 8.370 nan 0.000 0.490 177 I N 0.329 120.898 120.570 -0.002 0.000 2.090 177 I HA -0.212 3.963 4.170 0.009 0.000 0.236 177 I C 0.060 176.151 176.117 -0.043 0.000 1.064 177 I CA 1.049 62.329 61.300 -0.033 0.000 1.324 177 I CB -0.228 37.724 38.000 -0.079 0.000 1.044 177 I HN -0.064 nan 8.210 nan 0.000 0.399 178 D N 2.214 122.576 120.400 -0.063 0.000 2.367 178 D HA 0.195 4.840 4.640 0.009 0.000 0.255 178 D C 0.884 177.165 176.300 -0.031 0.000 1.300 178 D CA 0.112 54.078 54.000 -0.056 0.000 0.959 178 D CB 0.953 41.703 40.800 -0.084 0.000 1.064 178 D HN 0.215 nan 8.370 nan 0.000 0.509 179 A N 2.255 125.063 122.820 -0.020 0.000 2.225 179 A HA -0.148 4.178 4.320 0.009 0.000 0.215 179 A C 0.875 178.455 177.584 -0.008 0.000 1.164 179 A CA 0.809 52.841 52.037 -0.009 0.000 0.710 179 A CB 0.071 19.067 19.000 -0.006 0.000 0.780 179 A HN 0.270 nan 8.150 nan 0.000 0.473 180 D N -0.954 119.437 120.400 -0.014 0.000 2.559 180 D HA 0.178 4.824 4.640 0.009 0.000 0.234 180 D C 0.173 176.464 176.300 -0.016 0.000 1.226 180 D CA 0.099 54.092 54.000 -0.012 0.000 0.830 180 D CB 0.387 41.178 40.800 -0.014 0.000 1.028 180 D HN 0.493 nan 8.370 nan 0.000 0.492 181 E N 1.177 121.366 120.200 -0.017 0.000 4.071 181 E HA 0.086 4.442 4.350 0.009 0.000 0.230 181 E C -0.607 175.992 176.600 -0.003 0.000 1.138 181 E CA -0.140 56.248 56.400 -0.020 0.000 1.388 181 E CB 0.294 29.963 29.700 -0.051 0.000 1.220 181 E HN 0.156 nan 8.360 nan 0.000 0.404 182 I N 1.521 122.101 120.570 0.018 0.000 2.648 182 I HA 0.086 4.262 4.170 0.009 0.000 0.284 182 I C 0.535 176.696 176.117 0.074 0.000 1.153 182 I CA 0.795 62.121 61.300 0.044 0.000 1.426 182 I CB 0.572 38.596 38.000 0.039 0.000 1.381 182 I HN 0.131 nan 8.210 nan 0.000 0.571 183 E N 6.198 126.474 120.200 0.125 0.000 2.293 183 E HA 0.505 4.860 4.350 0.009 0.000 0.270 183 E C -1.225 175.469 176.600 0.157 0.000 0.879 183 E CA -0.805 55.706 56.400 0.185 0.000 0.756 183 E CB 3.002 32.906 29.700 0.341 0.000 1.208 183 E HN 0.303 nan 8.360 nan 0.000 0.428 184 I N 3.170 123.798 120.570 0.097 0.000 2.382 184 I HA 0.317 4.492 4.170 0.009 0.000 0.286 184 I C -2.392 173.691 176.117 -0.055 0.000 1.002 184 I CA -2.725 58.586 61.300 0.019 0.000 1.135 184 I CB 0.919 38.933 38.000 0.023 0.000 1.288 184 I HN 0.137 nan 8.210 nan 0.000 0.448 185 P HA 0.255 nan 4.420 nan 0.000 0.272 185 P C 1.141 178.303 177.300 -0.230 0.000 1.223 185 P CA -0.338 62.574 63.100 -0.313 0.000 0.784 185 P CB 1.093 32.508 31.700 -0.475 0.000 0.923 186 L N 0.482 121.498 121.223 -0.345 0.000 2.046 186 L HA 0.046 4.391 4.340 0.009 0.000 0.208 186 L C 1.466 177.923 176.870 -0.689 0.000 1.077 186 L CA 1.936 56.438 54.840 -0.563 0.000 0.747 186 L CB -0.863 40.619 42.059 -0.961 0.000 0.896 186 L HN 0.699 nan 8.230 nan 0.000 0.432 187 G N -2.186 106.218 108.800 -0.660 0.000 2.368 187 G HA2 0.229 4.194 3.960 0.009 0.000 0.269 187 G HA3 0.229 4.194 3.960 0.009 0.000 0.269 187 G C -2.401 172.518 174.900 0.032 0.000 1.291 187 G CA -0.344 44.489 45.100 -0.445 0.000 0.903 187 G HN 0.163 nan 8.290 nan 0.000 0.483 188 W N -0.769 120.671 121.300 0.234 0.000 3.213 188 W HA 0.778 5.443 4.660 0.009 0.000 0.318 188 W C -1.219 175.385 176.519 0.143 0.000 1.248 188 W CA -1.429 56.012 57.345 0.159 0.000 1.187 188 W CB 0.923 30.394 29.460 0.019 0.000 1.403 188 W HN 0.429 nan 8.180 nan 0.000 0.556 189 L N 3.668 125.038 121.223 0.245 0.000 2.276 189 L HA 0.582 4.927 4.340 0.009 0.000 0.286 189 L C 0.748 177.480 176.870 -0.229 0.000 1.061 189 L CA -0.587 54.205 54.840 -0.080 0.000 0.807 189 L CB 1.245 43.208 42.059 -0.160 0.000 1.177 189 L HN 0.681 nan 8.230 nan 0.000 0.429 190 T N -1.192 113.202 114.554 -0.267 0.000 2.936 190 T HA 0.622 4.977 4.350 0.009 0.000 0.282 190 T C -0.397 173.961 174.700 -0.570 0.000 1.003 190 T CA -0.504 61.442 62.100 -0.257 0.000 1.005 190 T CB 1.335 70.231 68.868 0.046 0.000 1.097 190 T HN 0.247 nan 8.240 nan 0.000 0.532 191 F N 1.426 121.528 119.950 0.253 0.000 2.622 191 F HA 0.361 4.892 4.527 0.007 0.000 0.338 191 F C -2.352 173.654 175.800 0.342 0.000 1.334 191 F CA -2.268 55.953 58.000 0.369 0.000 1.179 191 F CB 0.969 40.162 39.000 0.321 0.000 1.471 191 F HN 0.335 nan 8.300 nan 0.000 0.576 192 P HA 0.249 nan 4.420 nan 0.000 0.271 192 P C 0.883 178.319 177.300 0.226 0.000 1.220 192 P CA 0.780 63.995 63.100 0.191 0.000 0.768 192 P CB 1.605 33.347 31.700 0.071 0.000 0.848 193 G N 2.417 111.341 108.800 0.206 0.000 2.254 193 G HA2 -0.215 3.751 3.960 0.009 0.000 0.225 193 G HA3 -0.215 3.751 3.960 0.009 0.000 0.225 193 G C 0.307 175.353 174.900 0.243 0.000 1.003 193 G CA -0.207 45.014 45.100 0.201 0.000 0.622 193 G HN 0.754 nan 8.290 nan 0.000 0.507 194 R N 1.644 122.324 120.500 0.300 0.000 2.229 194 R HA 0.772 5.117 4.340 0.009 0.000 0.332 194 R C 0.510 176.851 176.300 0.068 0.000 0.989 194 R CA 0.389 56.570 56.100 0.134 0.000 0.842 194 R CB 0.556 30.830 30.300 -0.044 0.000 1.119 194 R HN 0.814 nan 8.270 nan 0.000 0.456 195 A N 4.179 127.015 122.820 0.027 0.000 2.332 195 A HA 0.320 4.646 4.320 0.009 0.000 0.258 195 A C -0.324 177.235 177.584 -0.041 0.000 1.087 195 A CA -0.565 51.478 52.037 0.010 0.000 0.802 195 A CB 0.139 19.142 19.000 0.006 0.000 1.042 195 A HN 0.848 nan 8.150 nan 0.000 0.489 196 N N 0.787 119.466 118.700 -0.036 0.000 2.374 196 N HA 0.035 4.780 4.740 0.009 0.000 0.241 196 N C 0.172 175.625 175.510 -0.095 0.000 1.262 196 N CA 0.472 53.472 53.050 -0.083 0.000 0.880 196 N CB 0.197 38.659 38.487 -0.042 0.000 1.105 196 N HN 0.570 nan 8.380 nan 0.000 0.438 197 R N 1.318 121.736 120.500 -0.136 0.000 2.539 197 R HA 0.231 4.576 4.340 0.009 0.000 0.275 197 R C -1.940 174.313 176.300 -0.080 0.000 1.077 197 R CA -1.178 54.856 56.100 -0.111 0.000 1.097 197 R CB -0.093 30.124 30.300 -0.138 0.000 1.018 197 R HN 0.378 nan 8.270 nan 0.000 0.483 198 P HA -0.064 nan 4.420 nan 0.000 0.266 198 P C -0.866 176.407 177.300 -0.046 0.000 1.193 198 P CA 0.243 63.317 63.100 -0.042 0.000 0.770 198 P CB 0.467 32.146 31.700 -0.035 0.000 0.836 199 E N 0.862 121.041 120.200 -0.035 0.000 2.223 199 E HA 0.379 4.735 4.350 0.009 0.000 0.282 199 E C 1.026 177.604 176.600 -0.037 0.000 1.046 199 E CA 0.545 56.925 56.400 -0.034 0.000 0.857 199 E CB -0.094 29.594 29.700 -0.019 0.000 1.055 199 E HN 0.712 nan 8.360 nan 0.000 0.409 200 G N 2.554 111.327 108.800 -0.045 0.000 2.147 200 G HA2 -0.279 3.686 3.960 0.009 0.000 0.244 200 G HA3 -0.279 3.686 3.960 0.009 0.000 0.244 200 G C 0.285 175.159 174.900 -0.043 0.000 1.005 200 G CA -0.034 45.038 45.100 -0.046 0.000 0.713 200 G HN 0.726 nan 8.290 nan 0.000 0.515 201 A N 0.471 123.262 122.820 -0.048 0.000 2.351 201 A HA 0.749 5.075 4.320 0.009 0.000 0.257 201 A C -0.605 176.951 177.584 -0.047 0.000 1.087 201 A CA -0.378 51.631 52.037 -0.046 0.000 0.798 201 A CB 0.390 19.358 19.000 -0.054 0.000 1.033 201 A HN 0.386 nan 8.150 nan 0.000 0.488 202 P HA 0.446 nan 4.420 nan 0.000 0.278 202 P C -2.750 174.528 177.300 -0.036 0.000 1.258 202 P CA -1.303 61.778 63.100 -0.032 0.000 0.811 202 P CB -0.170 31.516 31.700 -0.023 0.000 1.063 203 P HA 0.086 nan 4.420 nan 0.000 0.278 203 P C -0.184 177.105 177.300 -0.019 0.000 1.238 203 P CA -0.300 62.783 63.100 -0.028 0.000 0.794 203 P CB 0.379 32.075 31.700 -0.006 0.000 0.955 204 V N -0.443 119.455 119.914 -0.027 0.000 2.843 204 V HA 0.533 4.658 4.120 0.009 0.000 0.305 204 V C 0.327 176.425 176.094 0.007 0.000 1.065 204 V CA -0.865 61.424 62.300 -0.017 0.000 1.116 204 V CB -0.237 31.566 31.823 -0.033 0.000 0.968 204 V HN 0.732 nan 8.190 nan 0.000 0.487 205 A N 4.648 127.476 122.820 0.013 0.000 2.310 205 A HA 0.757 5.083 4.320 0.009 0.000 0.299 205 A C -0.484 177.125 177.584 0.041 0.000 1.147 205 A CA -0.627 51.427 52.037 0.030 0.000 0.818 205 A CB 0.511 19.525 19.000 0.023 0.000 1.096 205 A HN 0.859 nan 8.150 nan 0.000 0.495 206 L N 2.157 123.422 121.223 0.070 0.000 2.343 206 L HA 0.265 4.611 4.340 0.009 0.000 0.275 206 L C 0.938 177.872 176.870 0.106 0.000 1.056 206 L CA -0.238 54.658 54.840 0.093 0.000 0.804 206 L CB 0.751 42.876 42.059 0.109 0.000 1.203 206 L HN 0.773 nan 8.230 nan 0.000 0.440 207 H N 5.097 124.167 119.070 0.000 0.000 2.964 207 H HA 0.048 4.610 4.556 0.010 0.000 0.328 207 H C -1.791 173.459 175.328 -0.130 0.000 1.030 207 H CA -1.259 54.763 56.048 -0.043 0.000 1.445 207 H CB 1.322 31.062 29.762 -0.037 0.000 1.449 207 H HN 0.380 nan 8.280 nan 0.000 0.581 208 P HA -0.151 nan 4.420 nan 0.000 0.221 208 P C 1.305 178.302 177.300 -0.506 0.000 1.150 208 P CA 1.275 63.903 63.100 -0.786 0.000 0.800 208 P CB 0.032 31.366 31.700 -0.611 0.000 0.787 209 S N -0.625 115.110 115.700 0.059 0.000 2.571 209 S HA -0.071 4.405 4.470 0.009 0.000 0.245 209 S C 1.526 176.140 174.600 0.023 0.000 0.976 209 S CA 0.682 58.913 58.200 0.052 0.000 0.954 209 S CB -1.435 61.808 63.200 0.072 0.000 0.756 209 S HN 0.160 nan 8.310 nan 0.000 0.535 210 L N 0.231 121.478 121.223 0.040 0.000 2.728 210 L HA 0.351 4.697 4.340 0.009 0.000 0.238 210 L C 0.656 177.644 176.870 0.197 0.000 1.143 210 L CA -0.393 54.505 54.840 0.096 0.000 0.937 210 L CB -0.310 41.806 42.059 0.095 0.000 1.225 210 L HN 0.349 nan 8.230 nan 0.000 0.507 211 H N -0.312 118.807 119.070 0.081 0.000 2.836 211 H HA -0.010 4.550 4.556 0.007 0.000 0.368 211 H C -0.303 175.111 175.328 0.145 0.000 1.164 211 H CA -0.859 55.242 56.048 0.089 0.000 1.425 211 H CB 0.813 30.614 29.762 0.064 0.000 1.414 211 H HN -0.077 nan 8.280 nan 0.000 0.614 212 F N 2.660 122.681 119.950 0.118 0.000 2.538 212 F HA 0.023 4.555 4.527 0.009 0.000 0.371 212 F C 0.123 175.948 175.800 0.041 0.000 1.087 212 F CA -0.716 57.321 58.000 0.062 0.000 1.250 212 F CB 0.212 39.211 39.000 -0.003 0.000 1.110 212 F HN 0.318 nan 8.300 nan 0.000 0.570 213 K N 5.851 126.000 120.400 -0.419 0.000 2.383 213 K HA 0.036 4.361 4.320 0.009 0.000 0.286 213 K C 0.055 176.195 176.600 -0.768 0.000 1.051 213 K CA -0.352 55.685 56.287 -0.416 0.000 0.974 213 K CB 0.524 32.863 32.500 -0.268 0.000 0.968 213 K HN 0.686 nan 8.250 nan 0.000 0.475 214 E N 4.477 124.430 120.200 -0.413 0.000 2.529 214 E HA -0.032 4.324 4.350 0.009 0.000 0.259 214 E C -1.922 174.480 176.600 -0.329 0.000 0.966 214 E CA -1.205 54.998 56.400 -0.329 0.000 0.937 214 E CB 0.436 30.062 29.700 -0.124 0.000 0.923 214 E HN 0.282 nan 8.360 nan 0.000 0.468 215 P HA 0.257 nan 4.420 nan 0.000 0.277 215 P C -2.609 174.656 177.300 -0.060 0.000 1.271 215 P CA -1.353 61.645 63.100 -0.170 0.000 0.795 215 P CB -0.306 31.353 31.700 -0.068 0.000 1.101 216 P HA 0.174 nan 4.420 nan 0.000 0.275 216 P C -0.469 176.868 177.300 0.061 0.000 1.228 216 P CA -0.438 62.687 63.100 0.042 0.000 0.786 216 P CB 0.205 31.954 31.700 0.082 0.000 0.927 217 K N 3.473 123.927 120.400 0.089 0.000 2.414 217 K HA 0.274 4.600 4.320 0.009 0.000 0.272 217 K C -2.207 174.492 176.600 0.164 0.000 0.993 217 K CA -1.395 54.960 56.287 0.113 0.000 0.964 217 K CB -0.741 31.830 32.500 0.118 0.000 0.925 217 K HN 0.292 nan 8.250 nan 0.000 0.487 218 P HA 0.033 nan 4.420 nan 0.000 0.274 218 P C -1.404 176.126 177.300 0.383 0.000 1.231 218 P CA -0.109 63.112 63.100 0.202 0.000 0.790 218 P CB 0.128 31.947 31.700 0.198 0.000 0.951 219 Y N 0.271 120.723 120.300 0.254 0.000 2.544 219 Y HA 0.720 5.271 4.550 0.002 0.000 0.342 219 Y C -2.063 173.810 175.900 -0.046 0.000 1.062 219 Y CA -1.624 56.605 58.100 0.215 0.000 1.023 219 Y CB 1.488 40.031 38.460 0.139 0.000 1.308 219 Y HN 0.220 nan 8.280 nan 0.000 0.457 220 L N 5.064 126.436 121.223 0.247 0.000 2.446 220 L HA 0.645 4.990 4.340 0.009 0.000 0.268 220 L C -2.111 174.897 176.870 0.231 0.000 0.975 220 L CA -0.603 54.212 54.840 -0.040 0.000 0.848 220 L CB 1.614 43.310 42.059 -0.605 0.000 1.225 220 L HN 0.888 nan 8.230 nan 0.000 0.410 221 L N 4.350 125.715 121.223 0.236 0.000 2.385 221 L HA 0.604 4.950 4.340 0.009 0.000 0.273 221 L C -0.354 176.473 176.870 -0.072 0.000 0.990 221 L CA -0.687 54.208 54.840 0.091 0.000 0.821 221 L CB 1.885 43.922 42.059 -0.038 0.000 1.279 221 L HN 0.623 nan 8.230 nan 0.000 0.412 222 R N 4.620 124.989 120.500 -0.218 0.000 2.248 222 R HA 0.367 4.713 4.340 0.009 0.000 0.328 222 R C -0.778 175.256 176.300 -0.443 0.000 1.067 222 R CA -0.482 55.248 56.100 -0.616 0.000 0.924 222 R CB 0.400 30.292 30.300 -0.680 0.000 1.013 222 R HN 0.527 nan 8.270 nan 0.000 0.454 223 R N 2.969 123.132 120.500 -0.562 0.000 2.720 223 R HA 0.380 4.725 4.340 0.009 0.000 0.272 223 R C -0.526 175.650 176.300 -0.207 0.000 0.991 223 R CA -0.906 54.961 56.100 -0.389 0.000 1.010 223 R CB 1.460 31.435 30.300 -0.542 0.000 1.141 223 R HN 0.694 nan 8.270 nan 0.000 0.494 224 N N 0.993 119.682 118.700 -0.017 0.000 2.314 224 N HA 0.377 5.123 4.740 0.009 0.000 0.294 224 N C -1.438 174.200 175.510 0.212 0.000 1.029 224 N CA -0.302 52.805 53.050 0.095 0.000 0.845 224 N CB 2.103 40.603 38.487 0.022 0.000 1.321 224 N HN 0.267 nan 8.380 nan 0.000 0.481 225 F N 1.810 121.842 119.950 0.137 0.000 2.563 225 F HA 0.494 5.024 4.527 0.004 0.000 0.316 225 F C -1.279 174.549 175.800 0.048 0.000 1.076 225 F CA -0.872 57.196 58.000 0.114 0.000 0.921 225 F CB 1.265 40.357 39.000 0.153 0.000 1.209 225 F HN 0.231 nan 8.300 nan 0.000 0.462 226 L N 6.459 127.627 121.223 -0.092 0.000 2.337 226 L HA 0.441 4.786 4.340 0.009 0.000 0.269 226 L C -2.365 174.565 176.870 0.101 0.000 1.018 226 L CA -1.629 53.218 54.840 0.012 0.000 0.876 226 L CB 0.530 42.537 42.059 -0.087 0.000 1.236 226 L HN 0.363 nan 8.230 nan 0.000 0.436 227 P HA 0.179 nan 4.420 nan 0.000 0.271 227 P C 0.856 178.208 177.300 0.087 0.000 1.220 227 P CA -0.255 62.988 63.100 0.237 0.000 0.768 227 P CB 0.815 32.533 31.700 0.031 0.000 0.848 228 T N -0.791 113.811 114.554 0.081 0.000 3.009 228 T HA 0.007 4.362 4.350 0.009 0.000 0.258 228 T C 0.446 175.145 174.700 -0.002 0.000 1.063 228 T CA 0.409 62.522 62.100 0.021 0.000 1.139 228 T CB -0.010 68.866 68.868 0.014 0.000 0.890 228 T HN 0.486 nan 8.240 nan 0.000 0.471 229 E N 0.841 121.031 120.200 -0.016 0.000 2.199 229 E HA 0.524 4.879 4.350 0.009 0.000 0.265 229 E C -1.538 175.010 176.600 -0.086 0.000 0.882 229 E CA -0.693 55.680 56.400 -0.044 0.000 0.759 229 E CB 1.660 31.334 29.700 -0.045 0.000 1.148 229 E HN 0.247 nan 8.360 nan 0.000 0.412 230 S N 3.754 119.404 115.700 -0.082 0.000 2.548 230 S HA 0.446 4.921 4.470 0.009 0.000 0.286 230 S C -1.000 173.555 174.600 -0.075 0.000 1.098 230 S CA -1.052 57.075 58.200 -0.123 0.000 0.930 230 S CB 1.636 64.763 63.200 -0.122 0.000 1.070 230 S HN 0.359 nan 8.310 nan 0.000 0.480 231 K N 1.905 122.257 120.400 -0.080 0.000 2.263 231 K HA 0.507 4.832 4.320 0.009 0.000 0.272 231 K C 1.073 177.738 176.600 0.108 0.000 1.033 231 K CA -0.445 55.851 56.287 0.015 0.000 0.884 231 K CB 1.396 33.922 32.500 0.044 0.000 1.107 231 K HN 0.715 nan 8.250 nan 0.000 0.460 232 A N 4.553 127.432 122.820 0.097 0.000 1.873 232 A HA -0.219 4.106 4.320 0.009 0.000 0.219 232 A C 0.660 178.376 177.584 0.220 0.000 1.269 232 A CA 1.502 53.617 52.037 0.131 0.000 0.671 232 A CB -0.314 18.732 19.000 0.076 0.000 0.842 232 A HN 0.798 nan 8.150 nan 0.000 0.460 233 N N -0.013 118.776 118.700 0.148 0.000 2.469 233 N HA 0.268 5.013 4.740 0.009 0.000 0.253 233 N C 0.066 175.638 175.510 0.105 0.000 0.970 233 N CA -0.034 53.065 53.050 0.081 0.000 0.940 233 N CB 0.696 39.182 38.487 -0.002 0.000 1.128 233 N HN 0.827 nan 8.380 nan 0.000 0.503 234 W N 3.007 124.289 121.300 -0.030 0.000 2.998 234 W HA 0.358 5.024 4.660 0.010 0.000 0.336 234 W C -0.719 175.763 176.519 -0.062 0.000 1.112 234 W CA -0.176 57.137 57.345 -0.053 0.000 1.682 234 W CB 0.050 29.471 29.460 -0.066 0.000 1.065 234 W HN 0.155 nan 8.180 nan 0.000 0.570 235 L N 1.922 122.882 121.223 -0.438 0.000 2.334 235 L HA 0.317 4.662 4.340 0.009 0.000 0.270 235 L C -0.074 176.654 176.870 -0.236 0.000 1.018 235 L CA -0.624 53.968 54.840 -0.413 0.000 0.811 235 L CB 1.314 42.974 42.059 -0.665 0.000 1.271 235 L HN -0.351 nan 8.230 nan 0.000 0.443 236 D N 1.964 122.254 120.400 -0.184 0.000 2.468 236 D HA 0.109 4.755 4.640 0.009 0.000 0.218 236 D C 0.730 176.956 176.300 -0.122 0.000 1.155 236 D CA -0.258 53.668 54.000 -0.123 0.000 0.924 236 D CB 1.079 41.822 40.800 -0.096 0.000 1.029 236 D HN 0.342 nan 8.370 nan 0.000 0.515 237 M N 2.944 122.477 119.600 -0.113 0.000 2.346 237 M HA -0.132 4.354 4.480 0.009 0.000 0.263 237 M C 1.401 177.659 176.300 -0.070 0.000 1.064 237 M CA 0.945 56.188 55.300 -0.094 0.000 1.083 237 M CB -0.169 32.383 32.600 -0.079 0.000 1.399 237 M HN 0.267 nan 8.290 nan 0.000 0.435 238 N N 0.429 119.090 118.700 -0.064 0.000 2.058 238 N HA -0.145 4.600 4.740 0.009 0.000 0.191 238 N C 0.523 175.999 175.510 -0.057 0.000 1.037 238 N CA 0.788 53.806 53.050 -0.053 0.000 0.848 238 N CB -0.944 37.514 38.487 -0.048 0.000 1.021 238 N HN 0.355 nan 8.380 nan 0.000 0.422 239 N N 2.426 121.086 118.700 -0.067 0.000 2.386 239 N HA -0.024 4.722 4.740 0.009 0.000 0.273 239 N C -1.786 173.684 175.510 -0.067 0.000 1.331 239 N CA -1.058 51.951 53.050 -0.070 0.000 0.891 239 N CB 0.998 39.436 38.487 -0.081 0.000 1.139 239 N HN 0.046 nan 8.380 nan 0.000 0.487 240 P HA -0.126 nan 4.420 nan 0.000 0.215 240 P C 0.846 178.134 177.300 -0.020 0.000 1.153 240 P CA 1.448 64.526 63.100 -0.038 0.000 0.853 240 P CB 0.052 31.727 31.700 -0.042 0.000 0.788 241 A N 0.702 123.505 122.820 -0.028 0.000 1.859 241 A HA -0.304 4.021 4.320 0.009 0.000 0.218 241 A C 2.139 179.684 177.584 -0.065 0.000 1.209 241 A CA 2.258 54.287 52.037 -0.013 0.000 0.639 241 A CB -1.555 17.417 19.000 -0.046 0.000 0.835 241 A HN 0.235 nan 8.150 nan 0.000 0.450 242 E N -1.119 118.997 120.200 -0.140 0.000 2.265 242 E HA -0.187 4.168 4.350 0.009 0.000 0.196 242 E C 2.235 178.772 176.600 -0.106 0.000 0.996 242 E CA 0.909 57.184 56.400 -0.208 0.000 0.832 242 E CB -0.150 29.401 29.700 -0.248 0.000 0.756 242 E HN 0.617 nan 8.360 nan 0.000 0.491 243 R N 0.986 121.454 120.500 -0.053 0.000 2.064 243 R HA -0.101 4.245 4.340 0.009 0.000 0.228 243 R C 2.346 178.674 176.300 0.048 0.000 1.144 243 R CA 1.014 57.104 56.100 -0.016 0.000 0.932 243 R CB -0.256 30.032 30.300 -0.020 0.000 0.833 243 R HN 0.101 nan 8.270 nan 0.000 0.429 244 L N 0.276 121.553 121.223 0.091 0.000 2.189 244 L HA -0.211 4.135 4.340 0.009 0.000 0.214 244 L C 2.300 179.332 176.870 0.271 0.000 1.097 244 L CA 1.196 56.139 54.840 0.172 0.000 0.764 244 L CB -0.493 41.701 42.059 0.225 0.000 0.900 244 L HN 0.242 nan 8.230 nan 0.000 0.436 245 F N 0.103 120.054 119.950 0.001 0.000 2.069 245 F HA -0.245 4.288 4.527 0.010 0.000 0.298 245 F C 2.299 178.121 175.800 0.035 0.000 1.113 245 F CA 1.843 59.750 58.000 -0.156 0.000 1.214 245 F CB -0.169 38.517 39.000 -0.523 0.000 0.978 245 F HN -0.243 nan 8.300 nan 0.000 0.474 246 V N 1.269 121.291 119.914 0.180 0.000 2.343 246 V HA -0.297 3.829 4.120 0.009 0.000 0.247 246 V C 2.178 178.304 176.094 0.054 0.000 1.051 246 V CA 2.201 64.564 62.300 0.106 0.000 1.036 246 V CB -1.103 30.733 31.823 0.020 0.000 0.654 246 V HN 0.551 nan 8.190 nan 0.000 0.451 247 E N 0.234 120.458 120.200 0.040 0.000 2.482 247 E HA -0.198 4.158 4.350 0.009 0.000 0.196 247 E C 1.812 178.402 176.600 -0.018 0.000 1.047 247 E CA 0.932 57.340 56.400 0.012 0.000 0.869 247 E CB 0.004 29.710 29.700 0.010 0.000 0.836 247 E HN 0.600 nan 8.360 nan 0.000 0.520 248 E N 0.652 120.842 120.200 -0.015 0.000 2.127 248 E HA 0.064 4.420 4.350 0.009 0.000 0.191 248 E C -0.279 176.120 176.600 -0.335 0.000 0.964 248 E CA 0.569 56.883 56.400 -0.142 0.000 0.832 248 E CB 0.144 29.827 29.700 -0.028 0.000 0.790 248 E HN 0.264 nan 8.360 nan 0.000 0.465 249 F N 0.861 120.676 119.950 -0.225 0.000 2.366 249 F HA 0.507 5.041 4.527 0.011 0.000 0.328 249 F C 0.737 176.502 175.800 -0.059 0.000 1.180 249 F CA -0.075 57.819 58.000 -0.176 0.000 1.232 249 F CB 1.059 39.863 39.000 -0.326 0.000 1.513 249 F HN 0.192 nan 8.300 nan 0.000 0.540 263 V N 2.175 122.202 119.914 0.188 0.000 3.240 263 V HA 1.104 5.230 4.120 0.009 0.000 0.306 263 V C -0.070 176.183 176.094 0.266 0.000 1.227 263 V CA -0.380 62.059 62.300 0.232 0.000 1.047 263 V CB 2.376 34.400 31.823 0.334 0.000 1.203 263 V HN 1.352 nan 8.190 nan 0.000 0.471 264 S N 0.359 116.224 115.700 0.275 0.000 2.533 264 S HA 0.881 5.357 4.470 0.009 0.000 0.271 264 S C -1.124 173.587 174.600 0.184 0.000 1.143 264 S CA -0.378 57.914 58.200 0.153 0.000 0.891 264 S CB 1.440 64.600 63.200 -0.067 0.000 1.105 264 S HN 2.253 nan 8.310 nan 0.000 0.468 265 Y N -1.047 119.183 120.300 -0.117 0.000 2.788 265 Y HA 0.779 5.332 4.550 0.005 0.000 0.335 265 Y C -2.285 173.500 175.900 -0.193 0.000 1.287 265 Y CA -1.964 56.072 58.100 -0.107 0.000 1.068 265 Y CB 0.323 38.822 38.460 0.066 0.000 1.340 265 Y HN 0.643 nan 8.280 nan 0.000 0.449 266 Y N 0.823 121.050 120.300 -0.122 0.000 2.409 266 Y HA 0.528 5.082 4.550 0.007 0.000 0.339 266 Y C -0.211 175.624 175.900 -0.108 0.000 1.033 266 Y CA -0.749 57.235 58.100 -0.194 0.000 1.094 266 Y CB 2.112 40.521 38.460 -0.085 0.000 1.210 266 Y HN 0.674 nan 8.280 nan 0.000 0.456 267 E N 1.865 122.076 120.200 0.018 0.000 2.176 267 E HA 0.465 4.820 4.350 0.009 0.000 0.267 267 E C -1.243 175.492 176.600 0.223 0.000 0.893 267 E CA -0.590 55.910 56.400 0.167 0.000 0.761 267 E CB 1.037 30.833 29.700 0.161 0.000 1.133 267 E HN 0.624 nan 8.360 nan 0.000 0.409 268 S N 3.383 119.163 115.700 0.133 0.000 2.537 268 S HA 0.458 4.934 4.470 0.009 0.000 0.301 268 S C -0.148 174.359 174.600 -0.156 0.000 1.092 268 S CA -1.043 57.117 58.200 -0.066 0.000 1.048 268 S CB 1.099 64.314 63.200 0.026 0.000 1.053 268 S HN 0.591 nan 8.310 nan 0.000 0.501 269 N N 0.742 119.082 118.700 -0.599 0.000 2.408 269 N HA 0.136 4.882 4.740 0.009 0.000 0.260 269 N C 0.824 176.328 175.510 -0.010 0.000 1.242 269 N CA -0.547 52.262 53.050 -0.402 0.000 0.959 269 N CB -0.278 37.801 38.487 -0.680 0.000 1.201 269 N HN 0.875 nan 8.380 nan 0.000 0.511 270 H N -0.891 118.180 119.070 0.001 0.000 2.421 270 H HA -0.145 4.422 4.556 0.019 0.000 0.298 270 H C 0.854 176.253 175.328 0.119 0.000 1.087 270 H CA 1.738 57.851 56.048 0.108 0.000 1.330 270 H CB 0.412 30.240 29.762 0.109 0.000 1.388 270 H HN 0.744 nan 8.280 nan 0.000 0.526 271 E N 0.442 120.609 120.200 -0.055 0.000 2.072 271 E HA -0.172 4.184 4.350 0.009 0.000 0.191 271 E C 2.109 178.615 176.600 -0.157 0.000 0.985 271 E CA 1.075 57.402 56.400 -0.122 0.000 0.801 271 E CB -0.676 29.003 29.700 -0.035 0.000 0.750 271 E HN 0.468 nan 8.360 nan 0.000 0.452 272 F N 0.233 120.047 119.950 -0.226 0.000 2.161 272 F HA -0.200 4.330 4.527 0.004 0.000 0.300 272 F C 2.314 177.980 175.800 -0.225 0.000 1.089 272 F CA 2.189 60.016 58.000 -0.288 0.000 1.282 272 F CB -0.456 38.351 39.000 -0.321 0.000 1.010 272 F HN 0.253 nan 8.300 nan 0.000 0.485 273 H N -0.007 118.974 119.070 -0.148 0.000 2.423 273 H HA -0.057 4.503 4.556 0.007 0.000 0.297 273 H C 2.034 177.217 175.328 -0.242 0.000 1.075 273 H CA 2.054 58.031 56.048 -0.118 0.000 1.342 273 H CB -0.327 29.515 29.762 0.134 0.000 1.395 273 H HN 0.388 nan 8.280 nan 0.000 0.530 274 L N -0.255 120.714 121.223 -0.423 0.000 2.072 274 L HA -0.100 4.245 4.340 0.009 0.000 0.205 274 L C 2.743 179.292 176.870 -0.536 0.000 1.079 274 L CA 1.384 55.970 54.840 -0.422 0.000 0.752 274 L CB -0.340 41.553 42.059 -0.275 0.000 0.906 274 L HN 0.250 nan 8.230 nan 0.000 0.436 275 R N -0.596 119.525 120.500 -0.631 0.000 2.127 275 R HA -0.195 4.150 4.340 0.009 0.000 0.238 275 R C 2.292 177.953 176.300 -1.065 0.000 1.134 275 R CA 1.886 57.445 56.100 -0.902 0.000 0.975 275 R CB -0.329 29.419 30.300 -0.920 0.000 0.865 275 R HN 0.409 nan 8.270 nan 0.000 0.447 276 C N -1.003 117.718 119.300 -0.964 0.000 2.475 276 C HA 0.065 4.530 4.460 0.009 0.000 0.279 276 C C 2.527 176.788 174.990 -1.216 0.000 1.322 276 C CA 0.088 58.550 59.018 -0.927 0.000 1.734 276 C CB -0.347 27.037 27.740 -0.594 0.000 2.005 276 C HN 0.343 nan 8.230 nan 0.000 0.495 277 V N 1.685 121.045 119.914 -0.923 0.000 2.295 277 V HA -0.204 3.921 4.120 0.009 0.000 0.246 277 V C 2.736 178.489 176.094 -0.568 0.000 1.049 277 V CA 2.348 64.222 62.300 -0.709 0.000 1.024 277 V CB -1.285 30.320 31.823 -0.363 0.000 0.648 277 V HN 0.583 nan 8.190 nan 0.000 0.447 278 A N -0.958 121.566 122.820 -0.492 0.000 1.873 278 A HA -0.180 4.145 4.320 0.009 0.000 0.215 278 A C 2.155 179.675 177.584 -0.106 0.000 1.186 278 A CA 1.684 53.546 52.037 -0.291 0.000 0.616 278 A CB -0.727 18.121 19.000 -0.254 0.000 0.823 278 A HN 0.516 nan 8.150 nan 0.000 0.442 279 Y N 0.303 120.368 120.300 -0.391 0.000 2.200 279 Y HA -0.067 4.491 4.550 0.013 0.000 0.290 279 Y C 2.804 178.464 175.900 -0.400 0.000 1.137 279 Y CA 0.264 58.173 58.100 -0.317 0.000 1.163 279 Y CB -1.552 36.639 38.460 -0.449 0.000 0.988 279 Y HN 0.300 nan 8.280 nan 0.000 0.518 280 G N -0.638 107.935 108.800 -0.379 0.000 2.511 280 G HA2 -0.279 3.686 3.960 0.009 0.000 0.216 280 G HA3 -0.279 3.686 3.960 0.009 0.000 0.216 280 G C 1.839 176.740 174.900 0.000 0.000 1.218 280 G CA 1.868 46.798 45.100 -0.284 0.000 0.788 280 G HN 0.337 nan 8.290 nan 0.000 0.560 281 T N 0.722 115.277 114.554 0.003 0.000 2.803 281 T HA -0.124 4.232 4.350 0.009 0.000 0.269 281 T C 2.534 177.300 174.700 0.111 0.000 1.052 281 T CA 1.788 63.954 62.100 0.111 0.000 1.136 281 T CB -0.164 68.696 68.868 -0.013 0.000 0.864 281 T HN 0.419 nan 8.240 nan 0.000 0.467 282 Q N 0.140 119.945 119.800 0.009 0.000 2.062 282 Q HA 0.124 4.470 4.340 0.009 0.000 0.196 282 Q C 2.437 178.379 176.000 -0.096 0.000 0.967 282 Q CA 0.899 56.694 55.803 -0.013 0.000 0.832 282 Q CB -0.293 28.490 28.738 0.074 0.000 0.899 282 Q HN 0.420 nan 8.270 nan 0.000 0.442 283 L N 0.021 121.108 121.223 -0.227 0.000 2.013 283 L HA -0.295 4.051 4.340 0.009 0.000 0.212 283 L C 2.520 179.547 176.870 0.261 0.000 1.073 283 L CA 1.718 56.460 54.840 -0.164 0.000 0.753 283 L CB -0.581 41.169 42.059 -0.515 0.000 0.890 283 L HN 0.368 nan 8.230 nan 0.000 0.432 284 H N -0.119 119.091 119.070 0.235 0.000 2.353 284 H HA -0.201 4.360 4.556 0.009 0.000 0.298 284 H C 2.102 177.622 175.328 0.320 0.000 1.103 284 H CA 1.754 58.012 56.048 0.350 0.000 1.293 284 H CB 0.005 29.976 29.762 0.349 0.000 1.372 284 H HN 0.331 nan 8.280 nan 0.000 0.501 285 A N 0.373 123.301 122.820 0.180 0.000 1.902 285 A HA -0.128 4.198 4.320 0.009 0.000 0.217 285 A C 2.605 180.217 177.584 0.047 0.000 1.181 285 A CA 1.741 53.828 52.037 0.083 0.000 0.623 285 A CB -0.848 18.197 19.000 0.075 0.000 0.818 285 A HN 0.516 nan 8.150 nan 0.000 0.443 286 I N -1.988 118.591 120.570 0.016 0.000 2.226 286 I HA -0.229 3.947 4.170 0.009 0.000 0.245 286 I C 2.228 178.369 176.117 0.040 0.000 1.100 286 I CA 1.290 62.559 61.300 -0.052 0.000 1.374 286 I CB -0.281 37.593 38.000 -0.209 0.000 1.057 286 I HN 0.337 nan 8.210 nan 0.000 0.413 287 F N -0.357 119.625 119.950 0.053 0.000 2.186 287 F HA -0.233 4.300 4.527 0.009 0.000 0.299 287 F C 2.475 178.320 175.800 0.075 0.000 1.090 287 F CA 1.034 59.114 58.000 0.134 0.000 1.307 287 F CB -0.248 38.946 39.000 0.324 0.000 1.019 287 F HN 0.006 nan 8.300 nan 0.000 0.489 288 M N -0.216 119.493 119.600 0.182 0.000 2.132 288 M HA -0.182 4.303 4.480 0.009 0.000 0.263 288 M C 2.214 178.559 176.300 0.076 0.000 1.065 288 M CA 1.437 56.801 55.300 0.106 0.000 1.122 288 M CB -1.311 31.308 32.600 0.033 0.000 1.365 288 M HN 0.233 nan 8.290 nan 0.000 0.411 289 E N 0.396 120.639 120.200 0.071 0.000 2.023 289 E HA -0.190 4.165 4.350 0.009 0.000 0.196 289 E C 2.007 178.597 176.600 -0.017 0.000 1.003 289 E CA 1.642 58.072 56.400 0.050 0.000 0.809 289 E CB -0.016 29.738 29.700 0.090 0.000 0.755 289 E HN 0.388 nan 8.360 nan 0.000 0.449 290 A N 0.271 123.085 122.820 -0.012 0.000 1.903 290 A HA -0.256 4.069 4.320 0.009 0.000 0.219 290 A C 2.432 179.932 177.584 -0.140 0.000 1.191 290 A CA 2.484 54.489 52.037 -0.053 0.000 0.638 290 A CB -1.252 17.717 19.000 -0.052 0.000 0.823 290 A HN 0.423 nan 8.150 nan 0.000 0.451 291 T N -0.140 114.323 114.554 -0.151 0.000 2.867 291 T HA 0.069 4.424 4.350 0.009 0.000 0.268 291 T C 2.145 176.415 174.700 -0.717 0.000 1.057 291 T CA 1.333 63.221 62.100 -0.352 0.000 1.136 291 T CB -0.362 68.369 68.868 -0.229 0.000 0.874 291 T HN 0.633 nan 8.240 nan 0.000 0.466 292 A N 1.428 123.882 122.820 -0.611 0.000 1.898 292 A HA -0.150 4.176 4.320 0.009 0.000 0.216 292 A C 2.269 179.586 177.584 -0.444 0.000 1.181 292 A CA 1.383 53.041 52.037 -0.633 0.000 0.620 292 A CB -0.559 18.361 19.000 -0.132 0.000 0.819 292 A HN 0.531 nan 8.150 nan 0.000 0.442 293 Q N -0.497 119.127 119.800 -0.293 0.000 2.084 293 Q HA -0.119 4.227 4.340 0.009 0.000 0.202 293 Q C 2.149 177.968 176.000 -0.300 0.000 0.978 293 Q CA 1.641 57.309 55.803 -0.225 0.000 0.844 293 Q CB -0.404 28.254 28.738 -0.135 0.000 0.898 293 Q HN 0.479 nan 8.270 nan 0.000 0.426 294 V N 1.240 120.915 119.914 -0.398 0.000 2.295 294 V HA -0.272 3.854 4.120 0.009 0.000 0.246 294 V C 2.219 177.981 176.094 -0.552 0.000 1.049 294 V CA 1.384 63.362 62.300 -0.537 0.000 1.024 294 V CB -0.484 30.827 31.823 -0.853 0.000 0.648 294 V HN 0.406 nan 8.190 nan 0.000 0.447 295 I N 0.685 120.883 120.570 -0.619 0.000 2.248 295 I HA -0.242 3.933 4.170 0.009 0.000 0.248 295 I C 2.495 178.355 176.117 -0.429 0.000 1.107 295 I CA 2.146 63.085 61.300 -0.602 0.000 1.373 295 I CB -0.928 36.515 38.000 -0.928 0.000 1.055 295 I HN 0.621 nan 8.210 nan 0.000 0.418 296 E N 0.352 120.339 120.200 -0.355 0.000 2.489 296 E HA -0.061 4.294 4.350 0.009 0.000 0.193 296 E C 0.505 176.976 176.600 -0.214 0.000 1.057 296 E CA 0.038 56.303 56.400 -0.226 0.000 0.866 296 E CB 0.215 29.823 29.700 -0.153 0.000 0.916 296 E HN 0.194 nan 8.360 nan 0.000 0.500 297 S N 0.319 115.849 115.700 -0.283 0.000 2.596 297 S HA 0.178 4.653 4.470 0.009 0.000 0.318 297 S C -0.029 174.351 174.600 -0.366 0.000 1.097 297 S CA -0.734 57.314 58.200 -0.253 0.000 1.080 297 S CB 1.494 64.572 63.200 -0.205 0.000 0.991 297 S HN 0.032 nan 8.310 nan 0.000 0.471 298 D N 3.406 123.606 120.400 -0.332 0.000 2.158 298 D HA -0.120 4.525 4.640 0.009 0.000 0.197 298 D C 1.712 177.827 176.300 -0.309 0.000 0.995 298 D CA 1.546 55.272 54.000 -0.457 0.000 0.846 298 D CB 0.250 40.986 40.800 -0.107 0.000 0.941 298 D HN 0.771 nan 8.370 nan 0.000 0.456 299 E N 0.457 120.563 120.200 -0.157 0.000 2.028 299 E HA -0.116 4.239 4.350 0.009 0.000 0.190 299 E C 2.054 178.613 176.600 -0.069 0.000 0.984 299 E CA 0.699 57.060 56.400 -0.066 0.000 0.800 299 E CB -0.120 29.549 29.700 -0.051 0.000 0.758 299 E HN 0.228 nan 8.360 nan 0.000 0.448 300 K N 0.853 121.184 120.400 -0.115 0.000 2.103 300 K HA -0.117 4.208 4.320 0.009 0.000 0.207 300 K C 2.240 178.792 176.600 -0.080 0.000 1.048 300 K CA 0.886 57.136 56.287 -0.062 0.000 0.930 300 K CB -0.155 32.261 32.500 -0.141 0.000 0.716 300 K HN 0.033 nan 8.250 nan 0.000 0.444 301 L N 0.304 121.338 121.223 -0.315 0.000 2.141 301 L HA -0.152 4.193 4.340 0.009 0.000 0.209 301 L C 2.584 179.472 176.870 0.030 0.000 1.094 301 L CA 1.063 55.693 54.840 -0.350 0.000 0.763 301 L CB -0.201 41.302 42.059 -0.927 0.000 0.908 301 L HN 0.141 nan 8.230 nan 0.000 0.437 302 R N -0.165 120.404 120.500 0.115 0.000 2.115 302 R HA -0.164 4.182 4.340 0.009 0.000 0.226 302 R C 2.237 178.661 176.300 0.206 0.000 1.100 302 R CA 1.016 57.291 56.100 0.291 0.000 0.980 302 R CB -0.113 30.360 30.300 0.287 0.000 0.875 302 R HN 0.193 nan 8.270 nan 0.000 0.445 303 L N 0.063 121.394 121.223 0.179 0.000 2.093 303 L HA -0.047 4.299 4.340 0.009 0.000 0.208 303 L C 1.265 178.244 176.870 0.180 0.000 1.085 303 L CA 1.687 56.617 54.840 0.150 0.000 0.755 303 L CB -0.306 41.821 42.059 0.113 0.000 0.904 303 L HN 0.127 nan 8.230 nan 0.000 0.435 304 F N 0.175 120.140 119.950 0.025 0.000 2.802 304 F HA 0.255 4.787 4.527 0.009 0.000 0.300 304 F C 1.619 177.454 175.800 0.058 0.000 1.168 304 F CA 0.336 58.358 58.000 0.037 0.000 1.433 304 F CB -0.326 38.677 39.000 0.005 0.000 1.115 304 F HN 0.210 nan 8.300 nan 0.000 0.582 305 A N 0.602 123.558 122.820 0.227 0.000 2.872 305 A HA -0.225 4.101 4.320 0.009 0.000 0.273 305 A C 0.275 177.983 177.584 0.206 0.000 1.442 305 A CA 0.168 52.313 52.037 0.181 0.000 0.801 305 A CB -2.650 16.417 19.000 0.112 0.000 1.031 305 A HN 0.191 nan 8.150 nan 0.000 0.582 306 I N 0.899 121.637 120.570 0.279 0.000 2.379 306 I HA 0.223 4.398 4.170 0.009 0.000 0.290 306 I C -1.891 174.480 176.117 0.424 0.000 1.063 306 I CA -2.050 59.435 61.300 0.307 0.000 1.351 306 I CB 0.080 38.270 38.000 0.316 0.000 1.410 306 I HN 0.067 nan 8.210 nan 0.000 0.505 307 P HA 0.014 nan 4.420 nan 0.000 0.265 307 P C 0.927 178.203 177.300 -0.041 0.000 1.193 307 P CA 0.041 63.274 63.100 0.222 0.000 0.765 307 P CB 0.787 32.711 31.700 0.373 0.000 0.823 308 E N 2.419 122.312 120.200 -0.511 0.000 2.147 308 E HA -0.309 4.046 4.350 0.009 0.000 0.199 308 E C 1.532 177.545 176.600 -0.978 0.000 1.005 308 E CA 1.429 56.895 56.400 -1.556 0.000 0.810 308 E CB -0.005 29.006 29.700 -1.149 0.000 0.736 308 E HN 0.587 nan 8.360 nan 0.000 0.460 309 E N -0.873 119.062 120.200 -0.442 0.000 2.265 309 E HA -0.179 4.176 4.350 0.009 0.000 0.196 309 E C 0.941 177.276 176.600 -0.443 0.000 0.996 309 E CA 0.855 57.030 56.400 -0.375 0.000 0.832 309 E CB -0.070 29.433 29.700 -0.327 0.000 0.756 309 E HN 0.322 nan 8.360 nan 0.000 0.491 310 F N -1.185 118.660 119.950 -0.175 0.000 2.693 310 F HA 0.103 4.636 4.527 0.009 0.000 0.303 310 F C 0.916 176.766 175.800 0.083 0.000 1.097 310 F CA -0.466 57.471 58.000 -0.106 0.000 1.330 310 F CB 0.146 39.063 39.000 -0.139 0.000 1.067 310 F HN 0.104 nan 8.300 nan 0.000 0.565 311 W N 1.104 122.427 121.300 0.038 0.000 2.378 311 W HA -0.019 4.647 4.660 0.009 0.000 0.313 311 W C -0.366 176.166 176.519 0.021 0.000 1.197 311 W CA 0.647 58.004 57.345 0.020 0.000 1.304 311 W CB -2.498 26.975 29.460 0.022 0.000 1.148 311 W HN -0.014 nan 8.180 nan 0.000 0.494 312 P HA -0.225 nan 4.420 nan 0.000 0.216 312 P C 1.778 179.173 177.300 0.158 0.000 1.154 312 P CA 2.578 65.849 63.100 0.285 0.000 0.865 312 P CB -0.195 31.727 31.700 0.369 0.000 0.789 313 R N -0.660 119.717 120.500 -0.206 0.000 2.057 313 R HA -0.039 4.307 4.340 0.009 0.000 0.229 313 R C 2.347 178.487 176.300 -0.266 0.000 1.136 313 R CA 1.163 56.797 56.100 -0.777 0.000 0.952 313 R CB -0.917 28.819 30.300 -0.940 0.000 0.848 313 R HN 0.116 nan 8.270 nan 0.000 0.430 314 I N 0.664 121.178 120.570 -0.093 0.000 2.226 314 I HA -0.259 3.917 4.170 0.009 0.000 0.245 314 I C 2.335 178.512 176.117 0.100 0.000 1.100 314 I CA 1.299 62.581 61.300 -0.029 0.000 1.374 314 I CB -0.008 37.973 38.000 -0.032 0.000 1.057 314 I HN 0.190 nan 8.210 nan 0.000 0.413 315 R N -0.473 120.095 120.500 0.113 0.000 2.105 315 R HA -0.245 4.101 4.340 0.009 0.000 0.239 315 R C 2.493 178.948 176.300 0.258 0.000 1.135 315 R CA 1.635 57.831 56.100 0.159 0.000 0.967 315 R CB -0.551 29.830 30.300 0.134 0.000 0.861 315 R HN 0.517 nan 8.270 nan 0.000 0.442 316 H N -0.234 118.940 119.070 0.174 0.000 2.321 316 H HA -0.066 4.495 4.556 0.009 0.000 0.300 316 H C 1.998 177.477 175.328 0.251 0.000 1.087 316 H CA 1.966 58.153 56.048 0.232 0.000 1.319 316 H CB -0.187 29.771 29.762 0.327 0.000 1.379 316 H HN 0.106 nan 8.280 nan 0.000 0.501 317 S N 0.517 116.483 115.700 0.443 0.000 2.380 317 S HA -0.192 4.283 4.470 0.009 0.000 0.229 317 S C 2.054 176.919 174.600 0.441 0.000 1.043 317 S CA 1.658 60.131 58.200 0.454 0.000 1.038 317 S CB -0.790 62.598 63.200 0.314 0.000 0.872 317 S HN 0.712 nan 8.310 nan 0.000 0.456 318 W N 1.517 122.886 121.300 0.115 0.000 2.381 318 W HA -0.083 4.582 4.660 0.009 0.000 0.301 318 W C 1.785 178.200 176.519 -0.172 0.000 1.205 318 W CA 1.186 58.408 57.345 -0.204 0.000 1.285 318 W CB -0.247 29.050 29.460 -0.272 0.000 1.133 318 W HN 0.335 nan 8.180 nan 0.000 0.521 319 K N -0.591 119.739 120.400 -0.116 0.000 2.031 319 K HA -0.233 4.093 4.320 0.009 0.000 0.205 319 K C 2.028 178.524 176.600 -0.174 0.000 1.049 319 K CA 1.782 57.947 56.287 -0.203 0.000 0.939 319 K CB -0.998 31.466 32.500 -0.059 0.000 0.717 319 K HN 0.057 nan 8.250 nan 0.000 0.438 320 Y N 1.538 121.686 120.300 -0.253 0.000 2.200 320 Y HA -0.094 4.462 4.550 0.010 0.000 0.290 320 Y C 0.569 176.411 175.900 -0.098 0.000 1.137 320 Y CA 1.160 59.135 58.100 -0.208 0.000 1.163 320 Y CB 0.288 38.570 38.460 -0.296 0.000 0.988 320 Y HN -0.022 nan 8.280 nan 0.000 0.518 321 Q N 0.838 120.549 119.800 -0.147 0.000 2.347 321 Q HA 0.219 4.565 4.340 0.009 0.000 0.265 321 Q C -0.905 175.128 176.000 0.054 0.000 1.024 321 Q CA -0.518 55.188 55.803 -0.161 0.000 0.731 321 Q CB 1.047 29.762 28.738 -0.039 0.000 1.245 321 Q HN 0.256 nan 8.270 nan 0.000 0.472 322 Q N 2.301 122.032 119.800 -0.116 0.000 2.211 322 Q HA 0.183 4.528 4.340 0.009 0.000 0.301 322 Q C -0.529 175.434 176.000 -0.061 0.000 0.884 322 Q CA 0.086 55.863 55.803 -0.044 0.000 1.115 322 Q CB 1.350 29.924 28.738 -0.273 0.000 1.217 322 Q HN 0.753 nan 8.270 nan 0.000 0.451 323 T N -2.057 112.424 114.554 -0.122 0.000 2.916 323 T HA 0.797 5.152 4.350 0.009 0.000 0.292 323 T C -0.614 174.119 174.700 0.056 0.000 1.064 323 T CA -0.688 61.025 62.100 -0.645 0.000 1.011 323 T CB 1.849 70.225 68.868 -0.820 0.000 1.152 323 T HN 0.193 nan 8.240 nan 0.000 0.510 324 Y N -0.797 119.644 120.300 0.235 0.000 2.661 324 Y HA 0.563 5.118 4.550 0.008 0.000 0.339 324 Y C -0.810 175.247 175.900 0.263 0.000 1.186 324 Y CA -1.453 56.834 58.100 0.312 0.000 1.137 324 Y CB -0.047 38.537 38.460 0.206 0.000 1.354 324 Y HN 0.402 nan 8.280 nan 0.000 0.469 325 I N 1.209 121.930 120.570 0.252 0.000 2.899 325 I HA 0.150 4.326 4.170 0.009 0.000 0.257 325 I C 0.804 177.015 176.117 0.156 0.000 1.115 325 I CA 1.035 62.335 61.300 -0.000 0.000 1.451 325 I CB -0.260 37.592 38.000 -0.247 0.000 1.251 325 I HN 0.682 nan 8.210 nan 0.000 0.456 326 S N -0.139 115.697 115.700 0.226 0.000 2.569 326 S HA 0.866 5.341 4.470 0.009 0.000 0.280 326 S C -0.396 174.326 174.600 0.204 0.000 1.111 326 S CA -0.308 58.059 58.200 0.280 0.000 0.887 326 S CB 2.770 66.184 63.200 0.356 0.000 1.095 326 S HN 0.416 nan 8.310 nan 0.000 0.476 327 G N 0.626 109.548 108.800 0.204 0.000 2.667 327 G HA2 0.619 4.584 3.960 0.009 0.000 0.294 327 G HA3 0.619 4.584 3.960 0.009 0.000 0.294 327 G C -1.977 172.802 174.900 -0.201 0.000 1.467 327 G CA -0.879 44.168 45.100 -0.088 0.000 0.852 327 G HN 0.789 nan 8.290 nan 0.000 0.521 328 R N 0.897 121.115 120.500 -0.471 0.000 2.502 328 R HA 0.550 4.896 4.340 0.009 0.000 0.300 328 R C -1.186 174.796 176.300 -0.530 0.000 0.984 328 R CA -0.692 54.911 56.100 -0.828 0.000 0.882 328 R CB 1.171 30.664 30.300 -1.344 0.000 1.180 328 R HN 0.316 nan 8.270 nan 0.000 0.444 329 F N 1.622 121.322 119.950 -0.418 0.000 2.382 329 F HA 0.233 4.765 4.527 0.009 0.000 0.331 329 F C 0.593 176.073 175.800 -0.533 0.000 1.121 329 F CA 0.164 57.861 58.000 -0.505 0.000 1.183 329 F CB 0.834 39.331 39.000 -0.839 0.000 1.207 329 F HN 0.305 nan 8.300 nan 0.000 0.555 330 D N 2.571 122.915 120.400 -0.092 0.000 2.414 330 D HA 0.285 4.930 4.640 0.009 0.000 0.232 330 D C -0.853 175.580 176.300 0.222 0.000 1.070 330 D CA -0.090 53.923 54.000 0.022 0.000 0.839 330 D CB 0.899 41.788 40.800 0.148 0.000 1.079 330 D HN 0.025 nan 8.370 nan 0.000 0.521 331 F N 0.986 121.085 119.950 0.248 0.000 2.507 331 F HA 0.684 5.216 4.527 0.009 0.000 0.327 331 F C 0.659 176.630 175.800 0.286 0.000 1.068 331 F CA -1.538 56.566 58.000 0.173 0.000 0.965 331 F CB 1.354 40.435 39.000 0.135 0.000 1.192 331 F HN 0.188 nan 8.300 nan 0.000 0.476 332 A N 2.060 125.136 122.820 0.427 0.000 2.340 332 A HA 0.799 5.124 4.320 0.009 0.000 0.331 332 A C -1.931 175.947 177.584 0.490 0.000 1.140 332 A CA -0.483 51.853 52.037 0.498 0.000 0.801 332 A CB 1.095 20.480 19.000 0.642 0.000 1.234 332 A HN 0.581 nan 8.150 nan 0.000 0.469 333 F N 2.041 122.207 119.950 0.360 0.000 2.569 333 F HA 0.567 5.099 4.527 0.009 0.000 0.312 333 F C -0.902 175.082 175.800 0.307 0.000 1.109 333 F CA -1.047 57.148 58.000 0.326 0.000 0.919 333 F CB 1.991 41.191 39.000 0.332 0.000 1.211 333 F HN 0.515 nan 8.300 nan 0.000 0.446 334 N N 5.352 123.736 118.700 -0.526 0.000 2.518 334 N HA 0.238 4.983 4.740 0.009 0.000 0.254 334 N C 0.336 175.341 175.510 -0.840 0.000 0.979 334 N CA -0.188 52.583 53.050 -0.464 0.000 0.930 334 N CB 0.443 38.839 38.487 -0.152 0.000 1.152 334 N HN 0.756 nan 8.380 nan 0.000 0.505 335 N N 2.189 120.502 118.700 -0.646 0.000 2.094 335 N HA -0.188 4.558 4.740 0.009 0.000 0.191 335 N C 0.780 176.202 175.510 -0.146 0.000 1.023 335 N CA 1.306 54.159 53.050 -0.328 0.000 0.857 335 N CB 0.294 38.739 38.487 -0.071 0.000 1.013 335 N HN 0.704 nan 8.380 nan 0.000 0.426 336 E N -0.290 119.833 120.200 -0.128 0.000 2.046 336 E HA -0.107 4.248 4.350 0.009 0.000 0.190 336 E C 1.868 178.442 176.600 -0.044 0.000 0.982 336 E CA 1.497 57.860 56.400 -0.062 0.000 0.800 336 E CB 0.058 29.723 29.700 -0.058 0.000 0.756 336 E HN 0.487 nan 8.360 nan 0.000 0.449 337 T N -3.230 111.285 114.554 -0.065 0.000 3.067 337 T HA 0.105 4.461 4.350 0.009 0.000 0.261 337 T C 1.547 176.263 174.700 0.026 0.000 1.110 337 T CA 0.876 62.968 62.100 -0.014 0.000 1.113 337 T CB 0.327 69.195 68.868 0.001 0.000 0.917 337 T HN 0.316 nan 8.240 nan 0.000 0.499 338 G N 1.152 109.952 108.800 0.001 0.000 2.184 338 G HA2 -0.252 3.714 3.960 0.009 0.000 0.264 338 G HA3 -0.252 3.714 3.960 0.009 0.000 0.264 338 G C -0.199 174.867 174.900 0.277 0.000 0.975 338 G CA 0.214 45.411 45.100 0.162 0.000 0.642 338 G HN 0.675 nan 8.290 nan 0.000 0.536 339 E N -0.090 120.209 120.200 0.166 0.000 2.289 339 E HA 0.462 4.818 4.350 0.009 0.000 0.278 339 E C -0.126 176.655 176.600 0.302 0.000 1.032 339 E CA -0.377 56.154 56.400 0.218 0.000 0.854 339 E CB 1.873 31.735 29.700 0.271 0.000 1.046 339 E HN 0.126 nan 8.360 nan 0.000 0.409 340 V N 4.705 124.721 119.914 0.170 0.000 2.409 340 V HA 0.273 4.398 4.120 0.009 0.000 0.291 340 V C -0.149 175.744 176.094 -0.334 0.000 1.020 340 V CA -0.815 61.496 62.300 0.019 0.000 0.848 340 V CB 1.274 33.041 31.823 -0.093 0.000 0.990 340 V HN 0.510 nan 8.190 nan 0.000 0.430 341 K N 2.460 122.524 120.400 -0.560 0.000 2.270 341 K HA 0.491 4.816 4.320 0.009 0.000 0.255 341 K C -0.788 175.549 176.600 -0.439 0.000 0.936 341 K CA -0.423 55.454 56.287 -0.684 0.000 0.809 341 K CB 2.190 33.949 32.500 -1.234 0.000 1.131 341 K HN 0.725 nan 8.250 nan 0.000 0.427 342 C N 3.974 123.127 119.300 -0.246 0.000 2.325 342 C HA 0.405 4.870 4.460 0.009 0.000 0.347 342 C C 1.353 176.302 174.990 -0.069 0.000 1.263 342 C CA -0.564 58.496 59.018 0.070 0.000 1.806 342 C CB -1.382 26.461 27.740 0.172 0.000 2.405 342 C HN 0.793 nan 8.230 nan 0.000 0.537 343 F N 2.500 122.559 119.950 0.181 0.000 2.179 343 F HA 0.175 4.707 4.527 0.009 0.000 0.292 343 F C 1.465 177.370 175.800 0.174 0.000 1.089 343 F CA 1.034 59.118 58.000 0.140 0.000 1.295 343 F CB 0.007 39.078 39.000 0.119 0.000 1.041 343 F HN 0.722 nan 8.300 nan 0.000 0.487 344 E N -2.168 118.271 120.200 0.398 0.000 2.416 344 E HA 0.175 4.531 4.350 0.009 0.000 0.280 344 E C -1.953 174.807 176.600 0.267 0.000 1.055 344 E CA -0.950 55.650 56.400 0.334 0.000 0.825 344 E CB 1.390 31.231 29.700 0.235 0.000 1.312 344 E HN -0.108 nan 8.360 nan 0.000 0.452 345 Y N 1.906 122.182 120.300 -0.041 0.000 2.388 345 Y HA 0.375 4.930 4.550 0.010 0.000 0.328 345 Y C -1.050 174.694 175.900 -0.260 0.000 0.963 345 Y CA -1.979 55.901 58.100 -0.368 0.000 1.240 345 Y CB 1.055 38.957 38.460 -0.930 0.000 1.118 345 Y HN 0.495 nan 8.280 nan 0.000 0.484 346 N N 5.232 123.855 118.700 -0.130 0.000 2.868 346 N HA 0.232 4.978 4.740 0.009 0.000 0.252 346 N C 0.600 175.893 175.510 -0.362 0.000 1.130 346 N CA 0.241 53.172 53.050 -0.198 0.000 1.026 346 N CB 1.287 39.693 38.487 -0.136 0.000 1.335 346 N HN 0.728 nan 8.380 nan 0.000 0.516 347 A N 0.496 122.994 122.820 -0.537 0.000 2.178 347 A HA -0.052 4.273 4.320 0.009 0.000 0.211 347 A C 1.730 179.122 177.584 -0.321 0.000 1.157 347 A CA 0.465 52.115 52.037 -0.645 0.000 0.780 347 A CB 0.177 18.592 19.000 -0.974 0.000 0.828 347 A HN 0.341 nan 8.150 nan 0.000 0.476 348 D N 0.481 120.763 120.400 -0.197 0.000 2.146 348 D HA 0.007 4.652 4.640 0.009 0.000 0.209 348 D C 0.325 176.574 176.300 -0.085 0.000 0.973 348 D CA 1.709 55.651 54.000 -0.097 0.000 0.860 348 D CB 0.151 40.944 40.800 -0.011 0.000 1.015 348 D HN 0.341 nan 8.370 nan 0.000 0.465 349 S N -0.955 114.706 115.700 -0.064 0.000 2.592 349 S HA 0.749 5.225 4.470 0.009 0.000 0.275 349 S C -0.854 173.764 174.600 0.029 0.000 1.169 349 S CA -0.811 57.375 58.200 -0.024 0.000 0.958 349 S CB 1.516 64.671 63.200 -0.076 0.000 1.095 349 S HN 0.324 nan 8.310 nan 0.000 0.471 350 A N 2.213 125.109 122.820 0.126 0.000 2.324 350 A HA 0.886 5.211 4.320 0.009 0.000 0.330 350 A C 0.493 178.280 177.584 0.339 0.000 1.165 350 A CA -0.454 51.681 52.037 0.164 0.000 0.813 350 A CB 1.001 20.006 19.000 0.009 0.000 1.197 350 A HN 1.618 nan 8.150 nan 0.000 0.484 351 S N 1.127 116.984 115.700 0.261 0.000 2.624 351 S HA 0.561 5.036 4.470 0.009 0.000 0.263 351 S C 0.681 175.560 174.600 0.464 0.000 1.287 351 S CA 0.825 59.203 58.200 0.296 0.000 0.990 351 S CB 1.004 64.331 63.200 0.211 0.000 0.950 351 S HN 1.599 nan 8.310 nan 0.000 0.561 352 T N 0.133 114.926 114.554 0.398 0.000 5.335 352 T HA -0.130 4.225 4.350 0.009 0.000 0.267 352 T C 0.528 175.371 174.700 0.238 0.000 2.218 352 T CA 0.633 62.970 62.100 0.396 0.000 3.802 352 T CB -1.645 67.565 68.868 0.569 0.000 0.272 352 T HN 0.697 nan 8.240 nan 0.000 0.886 353 L N 1.355 122.581 121.223 0.005 0.000 2.017 353 L HA 0.182 4.528 4.340 0.009 0.000 0.208 353 L C 2.069 178.737 176.870 -0.335 0.000 1.073 353 L CA 2.347 56.858 54.840 -0.549 0.000 0.745 353 L CB -0.631 41.098 42.059 -0.550 0.000 0.894 353 L HN 0.474 nan 8.230 nan 0.000 0.432 354 L N -0.427 120.652 121.223 -0.241 0.000 2.046 354 L HA -0.203 4.143 4.340 0.009 0.000 0.208 354 L C 2.365 178.912 176.870 -0.539 0.000 1.077 354 L CA 1.698 56.208 54.840 -0.550 0.000 0.747 354 L CB -0.664 41.140 42.059 -0.425 0.000 0.896 354 L HN 0.311 nan 8.230 nan 0.000 0.432 355 E N -1.293 118.637 120.200 -0.450 0.000 2.085 355 E HA -0.273 4.083 4.350 0.009 0.000 0.194 355 E C 2.401 178.700 176.600 -0.503 0.000 0.994 355 E CA 1.756 57.748 56.400 -0.680 0.000 0.801 355 E CB -0.770 28.247 29.700 -1.139 0.000 0.743 355 E HN 0.662 nan 8.360 nan 0.000 0.453 356 C N -0.450 118.696 119.300 -0.258 0.000 2.500 356 C HA 0.119 4.584 4.460 0.009 0.000 0.279 356 C C 2.547 177.521 174.990 -0.027 0.000 1.288 356 C CA 1.031 60.075 59.018 0.044 0.000 1.710 356 C CB -1.034 26.794 27.740 0.146 0.000 2.052 356 C HN 0.520 nan 8.230 nan 0.000 0.488 357 G N -0.982 107.731 108.800 -0.144 0.000 3.042 357 G HA2 0.285 4.250 3.960 0.009 0.000 0.212 357 G HA3 0.285 4.250 3.960 0.009 0.000 0.212 357 G C 1.041 175.903 174.900 -0.063 0.000 1.166 357 G CA 0.468 45.536 45.100 -0.054 0.000 0.767 357 G HN 0.571 nan 8.290 nan 0.000 0.546 358 L N -1.186 119.915 121.223 -0.203 0.000 2.024 358 L HA 0.234 4.579 4.340 0.009 0.000 0.137 358 L C 1.975 178.722 176.870 -0.205 0.000 1.357 358 L CA -0.116 54.593 54.840 -0.219 0.000 1.059 358 L CB -0.371 41.439 42.059 -0.414 0.000 2.165 358 L HN -0.098 nan 8.230 nan 0.000 0.478 359 I N 1.760 122.112 120.570 -0.363 0.000 2.264 359 I HA -0.309 3.866 4.170 0.009 0.000 0.248 359 I C 2.539 178.639 176.117 -0.027 0.000 1.111 359 I CA 2.133 63.232 61.300 -0.335 0.000 1.382 359 I CB -1.112 36.443 38.000 -0.741 0.000 1.060 359 I HN 0.596 nan 8.210 nan 0.000 0.418 360 Q N 0.875 120.666 119.800 -0.016 0.000 2.119 360 Q HA -0.273 4.073 4.340 0.009 0.000 0.201 360 Q C 2.103 178.253 176.000 0.249 0.000 0.972 360 Q CA 1.679 57.580 55.803 0.163 0.000 0.847 360 Q CB -0.451 28.446 28.738 0.265 0.000 0.903 360 Q HN 0.475 nan 8.270 nan 0.000 0.433 361 Q N 1.051 120.942 119.800 0.152 0.000 2.020 361 Q HA -0.141 4.204 4.340 0.009 0.000 0.198 361 Q C 1.775 177.840 176.000 0.109 0.000 0.974 361 Q CA 1.666 57.542 55.803 0.122 0.000 0.829 361 Q CB -0.034 28.754 28.738 0.084 0.000 0.894 361 Q HN 0.199 nan 8.270 nan 0.000 0.433 362 K N 0.119 120.589 120.400 0.116 0.000 2.052 362 K HA -0.214 4.112 4.320 0.009 0.000 0.215 362 K C 1.529 178.283 176.600 0.257 0.000 1.053 362 K CA 1.901 58.292 56.287 0.174 0.000 0.934 362 K CB -1.098 31.500 32.500 0.163 0.000 0.717 362 K HN 0.544 nan 8.250 nan 0.000 0.450 363 W N 0.627 121.975 121.300 0.080 0.000 2.317 363 W HA -0.275 4.388 4.660 0.006 0.000 0.318 363 W C 2.006 178.318 176.519 -0.346 0.000 1.227 363 W CA 2.778 59.907 57.345 -0.360 0.000 1.269 363 W CB -0.657 28.602 29.460 -0.335 0.000 1.155 363 W HN 0.110 nan 8.180 nan 0.000 0.484 364 A N 0.304 123.059 122.820 -0.108 0.000 1.940 364 A HA -0.261 4.064 4.320 0.009 0.000 0.219 364 A C 1.777 179.046 177.584 -0.525 0.000 1.176 364 A CA 2.089 53.835 52.037 -0.485 0.000 0.631 364 A CB -0.976 17.977 19.000 -0.078 0.000 0.814 364 A HN 0.538 nan 8.150 nan 0.000 0.446 365 E N 0.082 120.108 120.200 -0.290 0.000 2.085 365 E HA -0.186 4.169 4.350 0.009 0.000 0.194 365 E C 2.393 178.808 176.600 -0.309 0.000 0.994 365 E CA 1.614 57.875 56.400 -0.232 0.000 0.801 365 E CB -0.197 29.445 29.700 -0.097 0.000 0.743 365 E HN 0.825 nan 8.360 nan 0.000 0.453 366 S N 0.521 115.983 115.700 -0.398 0.000 2.382 366 S HA -0.136 4.339 4.470 0.009 0.000 0.228 366 S C 2.022 176.292 174.600 -0.550 0.000 1.027 366 S CA 1.302 59.235 58.200 -0.445 0.000 0.991 366 S CB -0.391 62.397 63.200 -0.687 0.000 0.823 366 S HN 0.222 nan 8.310 nan 0.000 0.469 367 V N -2.065 117.362 119.914 -0.812 0.000 3.514 367 V HA 0.669 4.794 4.120 0.009 0.000 0.301 367 V C 1.310 177.048 176.094 -0.593 0.000 1.346 367 V CA -0.044 61.824 62.300 -0.721 0.000 1.156 367 V CB -1.039 30.198 31.823 -0.976 0.000 1.029 367 V HN 0.851 nan 8.190 nan 0.000 0.428 368 G N 0.866 109.377 108.800 -0.483 0.000 2.198 368 G HA2 -0.277 3.689 3.960 0.009 0.000 0.260 368 G HA3 -0.277 3.689 3.960 0.009 0.000 0.260 368 G C 0.432 175.073 174.900 -0.431 0.000 1.025 368 G CA 0.698 45.595 45.100 -0.339 0.000 0.769 368 G HN 0.593 nan 8.290 nan 0.000 0.507 369 L N 0.507 121.359 121.223 -0.619 0.000 2.567 369 L HA 0.152 4.498 4.340 0.009 0.000 0.225 369 L C 1.409 178.060 176.870 -0.366 0.000 1.119 369 L CA 0.778 55.204 54.840 -0.690 0.000 0.871 369 L CB 0.094 41.570 42.059 -0.972 0.000 1.036 369 L HN 0.422 nan 8.230 nan 0.000 0.459 370 D N 0.329 120.571 120.400 -0.264 0.000 3.032 370 D HA -0.010 4.636 4.640 0.009 0.000 0.241 370 D C 0.213 176.452 176.300 -0.103 0.000 1.196 370 D CA -0.150 53.761 54.000 -0.148 0.000 0.927 370 D CB -0.214 40.517 40.800 -0.116 0.000 1.129 370 D HN 0.154 nan 8.370 nan 0.000 0.458 371 K N 0.031 120.378 120.400 -0.088 0.000 2.188 371 K HA 0.019 4.345 4.320 0.009 0.000 0.246 371 K C 1.417 177.998 176.600 -0.032 0.000 1.026 371 K CA -0.170 56.094 56.287 -0.039 0.000 0.871 371 K CB 0.549 33.052 32.500 0.005 0.000 1.042 371 K HN 0.010 nan 8.250 nan 0.000 0.509 372 Q N 0.917 120.703 119.800 -0.023 0.000 2.124 372 Q HA -0.190 4.155 4.340 0.009 0.000 0.202 372 Q C 1.222 177.203 176.000 -0.032 0.000 0.977 372 Q CA 1.834 57.617 55.803 -0.032 0.000 0.850 372 Q CB -0.057 28.663 28.738 -0.031 0.000 0.901 372 Q HN 0.615 nan 8.270 nan 0.000 0.429 373 D N -0.122 120.273 120.400 -0.009 0.000 2.349 373 D HA -0.058 4.587 4.640 0.009 0.000 0.224 373 D C 0.353 176.662 176.300 0.014 0.000 1.029 373 D CA 0.673 54.675 54.000 0.003 0.000 0.879 373 D CB -0.041 40.777 40.800 0.029 0.000 0.906 373 D HN 0.202 nan 8.370 nan 0.000 0.528 374 T N -2.909 111.650 114.554 0.009 0.000 2.906 374 T HA 0.727 5.082 4.350 0.009 0.000 0.295 374 T C -0.317 174.372 174.700 -0.019 0.000 1.075 374 T CA -1.085 61.028 62.100 0.021 0.000 1.005 374 T CB 2.725 71.642 68.868 0.083 0.000 1.136 374 T HN -0.044 nan 8.240 nan 0.000 0.498 375 R N -0.131 120.356 120.500 -0.021 0.000 2.854 375 R HA 0.675 5.020 4.340 0.009 0.000 0.271 375 R C 0.310 176.633 176.300 0.038 0.000 0.994 375 R CA -1.172 54.897 56.100 -0.052 0.000 0.945 375 R CB 1.771 31.948 30.300 -0.206 0.000 1.194 375 R HN 0.941 nan 8.270 nan 0.000 0.476 376 G N 0.094 108.941 108.800 0.079 0.000 2.299 376 G HA2 -0.048 3.917 3.960 0.009 0.000 0.256 376 G HA3 -0.048 3.917 3.960 0.009 0.000 0.256 376 G C 0.861 175.915 174.900 0.256 0.000 1.259 376 G CA -0.152 45.047 45.100 0.165 0.000 0.943 376 G HN 0.567 nan 8.290 nan 0.000 0.479 377 S N 1.782 117.623 115.700 0.236 0.000 2.407 377 S HA -0.105 4.371 4.470 0.009 0.000 0.235 377 S C 2.051 176.804 174.600 0.255 0.000 1.036 377 S CA 1.841 60.190 58.200 0.249 0.000 1.013 377 S CB -0.225 63.133 63.200 0.263 0.000 0.820 377 S HN 0.884 nan 8.310 nan 0.000 0.476 378 G N 0.323 109.252 108.800 0.214 0.000 3.820 378 G HA2 0.357 4.322 3.960 0.009 0.000 0.293 378 G HA3 0.357 4.322 3.960 0.009 0.000 0.293 378 G C 0.599 175.517 174.900 0.030 0.000 1.152 378 G CA -0.035 45.120 45.100 0.091 0.000 0.921 378 G HN 0.594 nan 8.290 nan 0.000 0.544 379 F N 0.357 120.337 119.950 0.051 0.000 2.134 379 F HA 0.062 4.600 4.527 0.018 0.000 0.299 379 F C 2.278 178.099 175.800 0.034 0.000 1.097 379 F CA 0.933 58.955 58.000 0.038 0.000 1.264 379 F CB -0.594 38.424 39.000 0.031 0.000 1.001 379 F HN 0.151 nan 8.300 nan 0.000 0.479 380 A N 1.007 123.178 122.820 -1.081 0.000 2.070 380 A HA -0.023 4.303 4.320 0.009 0.000 0.220 380 A C 2.292 179.705 177.584 -0.284 0.000 1.159 380 A CA 1.547 53.180 52.037 -0.673 0.000 0.656 380 A CB -1.391 17.157 19.000 -0.755 0.000 0.800 380 A HN 0.345 nan 8.150 nan 0.000 0.453 381 V N 0.281 120.068 119.914 -0.212 0.000 2.231 381 V HA -0.359 3.766 4.120 0.009 0.000 0.248 381 V C 2.557 178.578 176.094 -0.121 0.000 1.054 381 V CA 2.501 64.717 62.300 -0.140 0.000 1.015 381 V CB -0.757 31.007 31.823 -0.098 0.000 0.638 381 V HN 0.805 nan 8.190 nan 0.000 0.444 382 E N 0.818 120.975 120.200 -0.072 0.000 2.068 382 E HA -0.375 3.981 4.350 0.009 0.000 0.207 382 E C 2.344 178.883 176.600 -0.103 0.000 1.032 382 E CA 2.578 58.923 56.400 -0.093 0.000 0.839 382 E CB -0.219 29.471 29.700 -0.016 0.000 0.758 382 E HN 0.682 nan 8.360 nan 0.000 0.457 383 R N 0.357 120.807 120.500 -0.082 0.000 2.148 383 R HA -0.050 4.296 4.340 0.009 0.000 0.227 383 R C 1.752 178.008 176.300 -0.074 0.000 1.103 383 R CA 1.856 57.910 56.100 -0.076 0.000 0.983 383 R CB -0.237 30.015 30.300 -0.080 0.000 0.874 383 R HN 0.130 nan 8.270 nan 0.000 0.451 384 N N 0.266 118.911 118.700 -0.092 0.000 2.395 384 N HA 0.046 4.792 4.740 0.009 0.000 0.175 384 N C 1.534 176.986 175.510 -0.095 0.000 1.029 384 N CA 0.742 53.742 53.050 -0.083 0.000 0.897 384 N CB 0.039 38.470 38.487 -0.095 0.000 0.991 384 N HN 0.235 nan 8.380 nan 0.000 0.441 385 L N 0.997 122.155 121.223 -0.108 0.000 2.046 385 L HA -0.125 4.221 4.340 0.009 0.000 0.208 385 L C 2.082 178.961 176.870 0.015 0.000 1.077 385 L CA 1.204 55.981 54.840 -0.104 0.000 0.747 385 L CB -0.156 41.815 42.059 -0.146 0.000 0.896 385 L HN 0.098 nan 8.230 nan 0.000 0.432 386 K N -0.561 119.853 120.400 0.023 0.000 2.026 386 K HA -0.164 4.162 4.320 0.009 0.000 0.208 386 K C 2.140 178.782 176.600 0.071 0.000 1.048 386 K CA 1.343 57.675 56.287 0.075 0.000 0.929 386 K CB -0.110 32.396 32.500 0.011 0.000 0.713 386 K HN 0.219 nan 8.250 nan 0.000 0.439 387 M N 0.203 119.809 119.600 0.010 0.000 2.229 387 M HA -0.092 4.393 4.480 0.009 0.000 0.264 387 M C 2.440 178.711 176.300 -0.047 0.000 1.063 387 M CA 1.222 56.516 55.300 -0.011 0.000 1.114 387 M CB -0.579 32.012 32.600 -0.015 0.000 1.387 387 M HN 0.200 nan 8.290 nan 0.000 0.420 388 A N -0.266 122.496 122.820 -0.096 0.000 1.877 388 A HA -0.191 4.135 4.320 0.009 0.000 0.216 388 A C 1.913 179.476 177.584 -0.035 0.000 1.186 388 A CA 1.336 53.303 52.037 -0.116 0.000 0.620 388 A CB -1.143 17.709 19.000 -0.247 0.000 0.822 388 A HN 0.627 nan 8.150 nan 0.000 0.443 389 W N -0.485 120.785 121.300 -0.050 0.000 2.379 389 W HA -0.027 4.639 4.660 0.009 0.000 0.307 389 W C 2.813 179.291 176.519 -0.068 0.000 1.200 389 W CA 1.056 58.339 57.345 -0.104 0.000 1.297 389 W CB -0.120 29.274 29.460 -0.111 0.000 1.140 389 W HN 0.392 nan 8.180 nan 0.000 0.507 390 A N 0.323 123.264 122.820 0.201 0.000 1.978 390 A HA -0.215 4.111 4.320 0.009 0.000 0.220 390 A C 1.572 179.200 177.584 0.073 0.000 1.170 390 A CA 1.861 53.959 52.037 0.101 0.000 0.636 390 A CB -0.721 18.313 19.000 0.056 0.000 0.810 390 A HN 0.365 nan 8.150 nan 0.000 0.448 391 N N -0.365 118.389 118.700 0.089 0.000 2.230 391 N HA -0.008 4.737 4.740 0.009 0.000 0.202 391 N C 1.390 176.944 175.510 0.073 0.000 1.119 391 N CA 0.838 53.943 53.050 0.091 0.000 0.851 391 N CB 0.295 38.848 38.487 0.111 0.000 0.990 391 N HN 0.621 nan 8.380 nan 0.000 0.497 392 S N -0.157 115.576 115.700 0.054 0.000 2.447 392 S HA 0.028 4.503 4.470 0.009 0.000 0.233 392 S C 1.707 176.292 174.600 -0.025 0.000 1.006 392 S CA 1.073 59.231 58.200 -0.070 0.000 0.957 392 S CB -0.143 62.990 63.200 -0.110 0.000 0.773 392 S HN 0.383 nan 8.310 nan 0.000 0.507 393 G N 0.944 109.753 108.800 0.014 0.000 2.195 393 G HA2 -0.109 3.857 3.960 0.009 0.000 0.246 393 G HA3 -0.109 3.857 3.960 0.009 0.000 0.246 393 G C 0.221 175.183 174.900 0.104 0.000 0.984 393 G CA -0.046 45.066 45.100 0.020 0.000 0.633 393 G HN 1.332 nan 8.290 nan 0.000 0.525 394 A N 0.777 123.713 122.820 0.193 0.000 2.450 394 A HA 0.700 5.025 4.320 0.009 0.000 0.255 394 A C 0.773 178.429 177.584 0.119 0.000 1.096 394 A CA 1.455 53.626 52.037 0.223 0.000 0.778 394 A CB 0.231 19.419 19.000 0.313 0.000 1.031 394 A HN 1.883 nan 8.150 nan 0.000 0.494 395 T N -0.177 114.431 114.554 0.091 0.000 2.906 395 T HA 0.804 5.159 4.350 0.009 0.000 0.295 395 T C 0.520 175.244 174.700 0.041 0.000 1.075 395 T CA 0.321 62.450 62.100 0.049 0.000 1.005 395 T CB 1.279 70.169 68.868 0.037 0.000 1.136 395 T HN 2.583 nan 8.240 nan 0.000 0.498 396 G N 1.605 110.415 108.800 0.016 0.000 2.528 396 G HA2 -0.205 3.761 3.960 0.009 0.000 0.262 396 G HA3 -0.205 3.761 3.960 0.009 0.000 0.262 396 G C -0.284 174.611 174.900 -0.010 0.000 1.200 396 G CA 0.032 45.137 45.100 0.009 0.000 0.951 396 G HN 1.033 nan 8.290 nan 0.000 0.566 397 R N -0.574 119.924 120.500 -0.003 0.000 2.410 397 R HA 0.576 4.921 4.340 0.009 0.000 0.288 397 R C -0.551 175.716 176.300 -0.055 0.000 1.051 397 R CA -0.475 55.590 56.100 -0.058 0.000 1.021 397 R CB 1.040 31.293 30.300 -0.078 0.000 1.032 397 R HN 0.558 nan 8.270 nan 0.000 0.481 398 V N 4.288 124.128 119.914 -0.123 0.000 2.409 398 V HA 0.245 4.371 4.120 0.009 0.000 0.291 398 V C -0.909 175.097 176.094 -0.146 0.000 1.020 398 V CA -0.841 61.392 62.300 -0.112 0.000 0.848 398 V CB 1.378 33.043 31.823 -0.264 0.000 0.990 398 V HN 0.825 nan 8.190 nan 0.000 0.430 399 H N 4.482 123.581 119.070 0.048 0.000 2.594 399 H HA 0.488 5.050 4.556 0.009 0.000 0.304 399 H C -0.808 174.605 175.328 0.143 0.000 1.068 399 H CA -0.084 56.083 56.048 0.198 0.000 1.308 399 H CB 0.608 30.574 29.762 0.339 0.000 1.409 399 H HN 0.533 nan 8.280 nan 0.000 0.460 400 F N 2.885 123.046 119.950 0.352 0.000 2.371 400 F HA 0.299 4.832 4.527 0.009 0.000 0.363 400 F C -0.084 175.974 175.800 0.431 0.000 1.122 400 F CA -0.514 57.739 58.000 0.421 0.000 1.129 400 F CB 0.646 39.734 39.000 0.147 0.000 1.173 400 F HN 0.413 nan 8.300 nan 0.000 0.489 401 C N 4.422 124.114 119.300 0.653 0.000 2.369 401 C HA 0.852 5.317 4.460 0.009 0.000 0.322 401 C C 0.059 175.303 174.990 0.422 0.000 1.258 401 C CA -0.985 58.370 59.018 0.562 0.000 1.487 401 C CB 0.412 28.546 27.740 0.657 0.000 2.165 401 C HN 0.723 nan 8.230 nan 0.000 0.483 402 V N -0.290 119.758 119.914 0.224 0.000 3.182 402 V HA 0.725 4.851 4.120 0.009 0.000 0.308 402 V C -1.136 174.763 176.094 -0.324 0.000 1.240 402 V CA -0.462 61.715 62.300 -0.205 0.000 1.063 402 V CB 1.776 33.564 31.823 -0.059 0.000 1.076 402 V HN 0.650 nan 8.190 nan 0.000 0.446 403 D N -0.286 119.750 120.400 -0.606 0.000 2.437 403 D HA 0.319 4.964 4.640 0.009 0.000 0.259 403 D C 0.106 176.288 176.300 -0.196 0.000 1.118 403 D CA -0.487 53.263 54.000 -0.417 0.000 1.017 403 D CB 1.672 42.101 40.800 -0.619 0.000 1.120 403 D HN 0.762 nan 8.370 nan 0.000 0.541 404 E N 1.312 121.445 120.200 -0.112 0.000 2.323 404 E HA 0.060 4.415 4.350 0.009 0.000 0.313 404 E C -0.400 176.141 176.600 -0.099 0.000 1.236 404 E CA 0.291 56.644 56.400 -0.079 0.000 1.333 404 E CB 0.169 29.845 29.700 -0.040 0.000 1.138 404 E HN 0.159 nan 8.360 nan 0.000 0.492 405 E N 0.910 121.030 120.200 -0.133 0.000 2.287 405 E HA 0.155 4.510 4.350 0.009 0.000 0.274 405 E C 0.367 176.870 176.600 -0.161 0.000 0.896 405 E CA -0.371 55.941 56.400 -0.146 0.000 0.788 405 E CB 1.288 30.882 29.700 -0.178 0.000 1.244 405 E HN 0.234 nan 8.360 nan 0.000 0.408 406 R N 1.275 121.690 120.500 -0.142 0.000 2.120 406 R HA -0.107 4.239 4.340 0.009 0.000 0.234 406 R C 1.753 177.834 176.300 -0.366 0.000 1.123 406 R CA 0.857 56.876 56.100 -0.135 0.000 0.975 406 R CB 0.277 30.557 30.300 -0.033 0.000 0.866 406 R HN 0.534 nan 8.270 nan 0.000 0.446 407 E N 1.531 121.467 120.200 -0.440 0.000 2.085 407 E HA -0.230 4.126 4.350 0.009 0.000 0.194 407 E C 1.506 177.644 176.600 -0.770 0.000 0.994 407 E CA 1.449 57.346 56.400 -0.839 0.000 0.801 407 E CB 0.147 29.656 29.700 -0.318 0.000 0.743 407 E HN 0.439 nan 8.360 nan 0.000 0.453 408 E N 0.032 120.011 120.200 -0.369 0.000 2.106 408 E HA -0.186 4.170 4.350 0.009 0.000 0.192 408 E C 2.274 178.804 176.600 -0.117 0.000 0.984 408 E CA 0.808 57.095 56.400 -0.187 0.000 0.806 408 E CB -0.026 29.563 29.700 -0.185 0.000 0.750 408 E HN 0.319 nan 8.360 nan 0.000 0.458 409 Q N -0.012 119.689 119.800 -0.165 0.000 2.046 409 Q HA -0.188 4.157 4.340 0.009 0.000 0.200 409 Q C 2.144 178.139 176.000 -0.008 0.000 0.975 409 Q CA 1.868 57.632 55.803 -0.064 0.000 0.836 409 Q CB -0.290 28.418 28.738 -0.050 0.000 0.896 409 Q HN 0.587 nan 8.270 nan 0.000 0.428 410 Y N -1.344 118.970 120.300 0.023 0.000 2.314 410 Y HA -0.017 4.538 4.550 0.010 0.000 0.293 410 Y C 2.111 178.024 175.900 0.021 0.000 1.129 410 Y CA 0.878 58.985 58.100 0.012 0.000 1.201 410 Y CB -0.734 37.753 38.460 0.045 0.000 0.999 410 Y HN -0.137 nan 8.280 nan 0.000 0.541 411 T N 1.025 115.673 114.554 0.158 0.000 2.746 411 T HA -0.181 4.174 4.350 0.009 0.000 0.267 411 T C 2.200 176.959 174.700 0.099 0.000 1.039 411 T CA 1.568 63.803 62.100 0.226 0.000 1.142 411 T CB -0.512 68.501 68.868 0.241 0.000 0.866 411 T HN 0.608 nan 8.240 nan 0.000 0.444 412 A N 0.921 123.733 122.820 -0.013 0.000 1.872 412 A HA 0.144 4.469 4.320 0.009 0.000 0.214 412 A C 2.286 179.566 177.584 -0.507 0.000 1.187 412 A CA 0.917 52.733 52.037 -0.369 0.000 0.614 412 A CB -0.825 18.164 19.000 -0.019 0.000 0.826 412 A HN 0.437 nan 8.150 nan 0.000 0.442 413 L N -1.796 119.273 121.223 -0.257 0.000 2.131 413 L HA -0.183 4.162 4.340 0.009 0.000 0.210 413 L C 2.521 179.252 176.870 -0.231 0.000 1.092 413 L CA 1.292 55.964 54.840 -0.280 0.000 0.759 413 L CB -0.371 41.615 42.059 -0.121 0.000 0.903 413 L HN 0.598 nan 8.230 nan 0.000 0.435 414 Y N -0.242 119.906 120.300 -0.254 0.000 2.242 414 Y HA -0.260 4.295 4.550 0.008 0.000 0.291 414 Y C 2.518 178.279 175.900 -0.231 0.000 1.137 414 Y CA 1.197 59.176 58.100 -0.201 0.000 1.181 414 Y CB -0.498 37.891 38.460 -0.119 0.000 0.989 414 Y HN 0.197 nan 8.280 nan 0.000 0.527 415 C N -0.532 118.558 119.300 -0.350 0.000 2.468 415 C HA -0.043 4.423 4.460 0.009 0.000 0.277 415 C C 2.781 177.491 174.990 -0.466 0.000 1.400 415 C CA 0.588 59.435 59.018 -0.286 0.000 1.770 415 C CB -1.297 26.308 27.740 -0.224 0.000 1.905 415 C HN 0.602 nan 8.230 nan 0.000 0.519 416 M N 0.720 119.753 119.600 -0.944 0.000 2.099 416 M HA -0.209 4.276 4.480 0.009 0.000 0.262 416 M C 2.488 178.451 176.300 -0.561 0.000 1.067 416 M CA 1.672 56.328 55.300 -1.073 0.000 1.124 416 M CB -0.303 31.584 32.600 -1.189 0.000 1.353 416 M HN 0.416 nan 8.290 nan 0.000 0.410 417 Q N -0.332 119.222 119.800 -0.409 0.000 2.096 417 Q HA -0.239 4.106 4.340 0.009 0.000 0.208 417 Q C 2.023 177.864 176.000 -0.266 0.000 0.993 417 Q CA 2.114 57.752 55.803 -0.274 0.000 0.862 417 Q CB -0.402 28.224 28.738 -0.186 0.000 0.915 417 Q HN 0.665 nan 8.270 nan 0.000 0.416 418 A N 0.748 123.394 122.820 -0.289 0.000 1.898 418 A HA -0.095 4.231 4.320 0.009 0.000 0.216 418 A C 2.274 179.724 177.584 -0.223 0.000 1.181 418 A CA 1.522 53.450 52.037 -0.182 0.000 0.620 418 A CB -0.820 18.133 19.000 -0.078 0.000 0.819 418 A HN 0.418 nan 8.150 nan 0.000 0.442 419 A N 0.004 122.509 122.820 -0.525 0.000 1.858 419 A HA -0.198 4.128 4.320 0.009 0.000 0.216 419 A C 1.914 179.245 177.584 -0.423 0.000 1.190 419 A CA 1.696 53.232 52.037 -0.836 0.000 0.617 419 A CB -0.642 17.672 19.000 -1.143 0.000 0.827 419 A HN 0.616 nan 8.150 nan 0.000 0.443 420 E N -0.309 119.687 120.200 -0.341 0.000 2.153 420 E HA -0.085 4.270 4.350 0.009 0.000 0.194 420 E C 2.197 178.698 176.600 -0.165 0.000 0.988 420 E CA 0.745 57.008 56.400 -0.228 0.000 0.811 420 E CB -0.281 29.293 29.700 -0.211 0.000 0.746 420 E HN 0.627 nan 8.360 nan 0.000 0.466 421 A N 1.201 123.925 122.820 -0.160 0.000 1.972 421 A HA -0.131 4.195 4.320 0.009 0.000 0.219 421 A C 2.234 179.770 177.584 -0.081 0.000 1.169 421 A CA 1.494 53.467 52.037 -0.107 0.000 0.635 421 A CB -0.365 18.577 19.000 -0.098 0.000 0.810 421 A HN 0.232 nan 8.150 nan 0.000 0.446 422 V N -4.569 115.293 119.914 -0.086 0.000 3.177 422 V HA 0.622 4.747 4.120 0.009 0.000 0.342 422 V C 1.015 177.076 176.094 -0.054 0.000 1.379 422 V CA 0.555 62.827 62.300 -0.047 0.000 1.191 422 V CB -0.745 31.077 31.823 -0.002 0.000 1.167 422 V HN 1.393 nan 8.190 nan 0.000 0.471 423 G N 0.455 109.209 108.800 -0.077 0.000 2.195 423 G HA2 -0.200 3.765 3.960 0.009 0.000 0.224 423 G HA3 -0.200 3.765 3.960 0.009 0.000 0.224 423 G C -0.076 174.773 174.900 -0.085 0.000 0.990 423 G CA 0.103 45.162 45.100 -0.067 0.000 0.639 423 G HN 0.541 nan 8.290 nan 0.000 0.514 424 L N 0.997 122.142 121.223 -0.130 0.000 2.395 424 L HA 0.553 4.899 4.340 0.009 0.000 0.269 424 L C 0.684 177.462 176.870 -0.154 0.000 1.133 424 L CA -0.534 54.214 54.840 -0.154 0.000 0.812 424 L CB 1.356 43.261 42.059 -0.257 0.000 1.125 424 L HN 0.305 nan 8.230 nan 0.000 0.452 425 E N 1.207 121.335 120.200 -0.120 0.000 2.197 425 E HA 0.505 4.861 4.350 0.009 0.000 0.281 425 E C -0.638 175.898 176.600 -0.106 0.000 0.995 425 E CA -0.554 55.782 56.400 -0.108 0.000 0.808 425 E CB 1.634 31.285 29.700 -0.081 0.000 1.093 425 E HN 0.707 nan 8.360 nan 0.000 0.394 426 G N 2.928 111.670 108.800 -0.096 0.000 2.482 426 G HA2 0.468 4.433 3.960 0.009 0.000 0.317 426 G HA3 0.468 4.433 3.960 0.009 0.000 0.317 426 G C -1.349 173.526 174.900 -0.041 0.000 1.241 426 G CA -0.636 44.453 45.100 -0.019 0.000 0.967 426 G HN 0.386 nan 8.290 nan 0.000 0.482 427 K N 1.782 122.206 120.400 0.040 0.000 2.668 427 K HA 0.412 4.737 4.320 0.009 0.000 0.246 427 K C -1.053 175.640 176.600 0.155 0.000 0.976 427 K CA -0.716 55.584 56.287 0.022 0.000 0.902 427 K CB 1.262 33.724 32.500 -0.064 0.000 1.172 427 K HN 0.401 nan 8.250 nan 0.000 0.452 428 L N 4.796 126.069 121.223 0.083 0.000 2.462 428 L HA 0.323 4.668 4.340 0.009 0.000 0.272 428 L C -1.233 175.701 176.870 0.107 0.000 1.166 428 L CA 0.418 55.326 54.840 0.113 0.000 0.880 428 L CB 0.207 42.270 42.059 0.007 0.000 1.142 428 L HN 0.804 nan 8.230 nan 0.000 0.473 429 C N 6.765 126.167 119.300 0.171 0.000 2.386 429 C HA 0.462 4.928 4.460 0.009 0.000 0.318 429 C C 0.133 175.181 174.990 0.097 0.000 1.128 429 C CA -1.141 57.931 59.018 0.089 0.000 1.438 429 C CB -0.510 27.303 27.740 0.122 0.000 1.987 429 C HN 0.669 nan 8.230 nan 0.000 0.426 430 I N 4.886 125.468 120.570 0.020 0.000 2.337 430 I HA 0.322 4.497 4.170 0.009 0.000 0.291 430 I C 0.434 176.520 176.117 -0.051 0.000 1.046 430 I CA 0.351 61.650 61.300 -0.001 0.000 1.324 430 I CB 0.127 38.114 38.000 -0.022 0.000 1.409 430 I HN 0.671 nan 8.210 nan 0.000 0.494 431 L N 4.743 125.908 121.223 -0.097 0.000 7.272 431 L HA -0.336 4.009 4.340 0.009 0.000 0.167 431 L C -0.063 176.575 176.870 -0.387 0.000 1.192 431 L CA 0.818 55.395 54.840 -0.439 0.000 1.417 431 L CB -0.816 41.103 42.059 -0.233 0.000 2.687 431 L HN 0.503 nan 8.230 nan 0.000 1.105 432 F N -1.028 119.000 119.950 0.131 0.000 2.668 432 F HA 0.205 4.737 4.527 0.009 0.000 0.301 432 F C 1.240 177.085 175.800 0.074 0.000 1.106 432 F CA -0.115 57.977 58.000 0.153 0.000 1.289 432 F CB -0.044 39.018 39.000 0.104 0.000 1.006 432 F HN 0.264 nan 8.300 nan 0.000 0.535 433 D N 0.021 120.479 120.400 0.096 0.000 2.367 433 D HA -0.056 4.589 4.640 0.009 0.000 0.207 433 D C 2.153 178.425 176.300 -0.048 0.000 1.034 433 D CA 0.443 54.474 54.000 0.052 0.000 0.861 433 D CB 0.261 41.086 40.800 0.043 0.000 0.943 433 D HN 0.139 nan 8.370 nan 0.000 0.515 434 E N -0.483 119.595 120.200 -0.203 0.000 2.265 434 E HA -0.095 4.260 4.350 0.009 0.000 0.196 434 E C -0.228 176.144 176.600 -0.379 0.000 0.996 434 E CA 0.704 56.896 56.400 -0.347 0.000 0.832 434 E CB -0.090 29.296 29.700 -0.524 0.000 0.756 434 E HN 0.094 nan 8.360 nan 0.000 0.491 435 F N -0.018 119.951 119.950 0.031 0.000 2.403 435 F HA 0.578 5.110 4.527 0.009 0.000 0.326 435 F C 0.633 176.386 175.800 -0.078 0.000 1.081 435 F CA -0.602 57.369 58.000 -0.048 0.000 1.041 435 F CB 1.261 40.200 39.000 -0.101 0.000 1.234 435 F HN -0.267 nan 8.300 nan 0.000 0.503 436 R N 0.164 120.718 120.500 0.089 0.000 2.781 436 R HA 0.538 4.884 4.340 0.009 0.000 0.269 436 R C -1.873 174.348 176.300 -0.131 0.000 1.025 436 R CA -1.036 55.062 56.100 -0.003 0.000 0.914 436 R CB 1.745 32.090 30.300 0.076 0.000 1.236 436 R HN 0.335 nan 8.270 nan 0.000 0.465 437 F N 1.441 121.442 119.950 0.086 0.000 2.404 437 F HA 0.178 4.710 4.527 0.009 0.000 0.339 437 F C 0.721 176.544 175.800 0.038 0.000 1.105 437 F CA -0.391 57.639 58.000 0.050 0.000 1.087 437 F CB 0.859 39.870 39.000 0.019 0.000 1.143 437 F HN 0.496 nan 8.300 nan 0.000 0.491 438 D N 0.579 121.116 120.400 0.228 0.000 2.451 438 D HA 0.080 4.726 4.640 0.009 0.000 0.259 438 D C 0.527 176.882 176.300 0.090 0.000 1.201 438 D CA -0.487 53.598 54.000 0.142 0.000 1.028 438 D CB 0.402 41.283 40.800 0.135 0.000 1.095 438 D HN 0.373 nan 8.370 nan 0.000 0.539 439 D N -0.991 119.443 120.400 0.055 0.000 2.322 439 D HA -0.149 4.497 4.640 0.009 0.000 0.210 439 D C 0.365 176.644 176.300 -0.035 0.000 0.983 439 D CA 0.980 54.986 54.000 0.010 0.000 0.902 439 D CB -0.122 40.688 40.800 0.016 0.000 0.905 439 D HN 0.340 nan 8.370 nan 0.000 0.483 440 N N -1.204 117.471 118.700 -0.042 0.000 2.235 440 N HA 0.201 4.946 4.740 0.009 0.000 0.231 440 N C 1.060 176.335 175.510 -0.392 0.000 1.177 440 N CA 0.575 53.527 53.050 -0.164 0.000 0.874 440 N CB 1.500 39.950 38.487 -0.062 0.000 1.097 440 N HN 0.167 nan 8.380 nan 0.000 0.518 441 G N 0.635 109.281 108.800 -0.257 0.000 2.176 441 G HA2 -0.257 3.709 3.960 0.009 0.000 0.253 441 G HA3 -0.257 3.709 3.960 0.009 0.000 0.253 441 G C -0.195 174.677 174.900 -0.046 0.000 0.979 441 G CA 0.082 45.023 45.100 -0.264 0.000 0.641 441 G HN 0.535 nan 8.290 nan 0.000 0.530 442 H N -0.719 118.450 119.070 0.166 0.000 2.511 442 H HA 0.530 5.091 4.556 0.009 0.000 0.346 442 H C 0.349 175.762 175.328 0.142 0.000 1.128 442 H CA -0.580 55.555 56.048 0.145 0.000 1.342 442 H CB 1.703 31.505 29.762 0.066 0.000 1.470 442 H HN 0.117 nan 8.280 nan 0.000 0.546 443 V N 4.130 124.129 119.914 0.141 0.000 2.488 443 V HA 0.210 4.335 4.120 0.009 0.000 0.277 443 V C 0.175 176.228 176.094 -0.068 0.000 1.046 443 V CA -0.211 62.008 62.300 -0.135 0.000 0.986 443 V CB 0.641 32.274 31.823 -0.317 0.000 0.989 443 V HN 0.578 nan 8.190 nan 0.000 0.475 444 V N 1.828 121.731 119.914 -0.018 0.000 3.141 444 V HA 0.881 5.006 4.120 0.009 0.000 0.312 444 V C -0.644 175.571 176.094 0.200 0.000 1.157 444 V CA -0.895 61.453 62.300 0.079 0.000 1.041 444 V CB 2.220 34.100 31.823 0.095 0.000 1.071 444 V HN 0.795 nan 8.190 nan 0.000 0.441 445 D N 0.444 120.980 120.400 0.226 0.000 2.595 445 D HA 0.411 5.057 4.640 0.009 0.000 0.268 445 D C 1.322 177.697 176.300 0.125 0.000 1.181 445 D CA 0.195 54.340 54.000 0.242 0.000 1.085 445 D CB 0.916 41.952 40.800 0.392 0.000 1.186 445 D HN 0.758 nan 8.370 nan 0.000 0.621 446 S N -1.340 114.401 115.700 0.068 0.000 2.423 446 S HA -0.134 4.341 4.470 0.009 0.000 0.231 446 S C 0.782 175.413 174.600 0.051 0.000 1.014 446 S CA 0.777 59.000 58.200 0.039 0.000 0.965 446 S CB -0.437 62.767 63.200 0.006 0.000 0.785 446 S HN 0.462 nan 8.310 nan 0.000 0.495 447 D N 1.245 121.685 120.400 0.067 0.000 2.340 447 D HA 0.250 4.896 4.640 0.009 0.000 0.220 447 D C 1.400 177.738 176.300 0.064 0.000 1.039 447 D CA 0.795 54.828 54.000 0.056 0.000 0.866 447 D CB 0.097 40.927 40.800 0.050 0.000 0.913 447 D HN 0.637 nan 8.370 nan 0.000 0.523 448 G N 0.413 109.261 108.800 0.080 0.000 2.141 448 G HA2 -0.263 3.703 3.960 0.009 0.000 0.231 448 G HA3 -0.263 3.703 3.960 0.009 0.000 0.231 448 G C 0.296 175.249 174.900 0.088 0.000 0.984 448 G CA -0.015 45.131 45.100 0.078 0.000 0.660 448 G HN 0.276 nan 8.290 nan 0.000 0.525 449 V N 1.322 121.305 119.914 0.114 0.000 2.432 449 V HA 0.442 4.568 4.120 0.009 0.000 0.275 449 V C 1.219 177.394 176.094 0.135 0.000 1.043 449 V CA -0.575 61.798 62.300 0.123 0.000 0.925 449 V CB 1.395 33.304 31.823 0.144 0.000 0.985 449 V HN 0.498 nan 8.190 nan 0.000 0.466 450 R N 3.683 124.237 120.500 0.090 0.000 2.537 450 R HA 0.287 4.632 4.340 0.009 0.000 0.280 450 R C -0.583 175.757 176.300 0.067 0.000 1.058 450 R CA -0.340 55.794 56.100 0.056 0.000 1.057 450 R CB 0.741 31.044 30.300 0.006 0.000 0.973 450 R HN 0.560 nan 8.270 nan 0.000 0.438 451 V N 6.027 125.937 119.914 -0.006 0.000 2.637 451 V HA 0.061 4.186 4.120 0.009 0.000 0.296 451 V C 1.150 177.248 176.094 0.005 0.000 1.046 451 V CA 0.451 62.722 62.300 -0.048 0.000 1.066 451 V CB 1.141 32.792 31.823 -0.287 0.000 0.968 451 V HN 0.972 nan 8.190 nan 0.000 0.483 452 R N 2.216 122.760 120.500 0.074 0.000 2.650 452 R HA 0.329 4.675 4.340 0.009 0.000 0.212 452 R C -0.249 176.074 176.300 0.039 0.000 0.904 452 R CA -0.425 55.702 56.100 0.045 0.000 1.021 452 R CB 0.512 30.855 30.300 0.072 0.000 1.519 452 R HN 0.580 nan 8.270 nan 0.000 0.639 453 N N 1.344 120.113 118.700 0.114 0.000 2.352 453 N HA 0.354 5.099 4.740 0.009 0.000 0.291 453 N C -1.598 174.020 175.510 0.180 0.000 1.040 453 N CA -0.457 52.686 53.050 0.154 0.000 0.864 453 N CB 3.317 41.943 38.487 0.232 0.000 1.440 453 N HN -0.141 nan 8.380 nan 0.000 0.483 454 V N 2.537 122.535 119.914 0.140 0.000 2.419 454 V HA 0.297 4.422 4.120 0.009 0.000 0.287 454 V C -0.751 175.566 176.094 0.371 0.000 1.017 454 V CA -0.894 61.544 62.300 0.228 0.000 0.844 454 V CB 1.626 33.560 31.823 0.184 0.000 1.011 454 V HN 0.651 nan 8.190 nan 0.000 0.429 455 W N 8.059 129.422 121.300 0.106 0.000 2.376 455 W HA 0.673 5.338 4.660 0.009 0.000 0.322 455 W C -0.106 176.539 176.519 0.210 0.000 1.160 455 W CA -0.099 57.353 57.345 0.180 0.000 1.218 455 W CB 0.905 30.297 29.460 -0.113 0.000 1.205 455 W HN 0.494 nan 8.180 nan 0.000 0.559 456 K N 2.570 122.820 120.400 -0.249 0.000 2.568 456 K HA 0.269 4.594 4.320 0.009 0.000 0.273 456 K C -0.223 176.053 176.600 -0.539 0.000 0.951 456 K CA -0.059 56.159 56.287 -0.115 0.000 0.854 456 K CB 0.956 33.541 32.500 0.142 0.000 1.424 456 K HN 0.564 nan 8.250 nan 0.000 0.427 457 T N -3.039 111.338 114.554 -0.294 0.000 3.031 457 T HA 0.138 4.493 4.350 0.009 0.000 0.254 457 T C 0.473 175.029 174.700 -0.240 0.000 1.060 457 T CA -0.158 61.765 62.100 -0.296 0.000 1.135 457 T CB -0.502 68.238 68.868 -0.214 0.000 0.896 457 T HN 0.492 nan 8.240 nan 0.000 0.472 458 W N 2.218 123.437 121.300 -0.134 0.000 2.551 458 W HA 0.127 4.793 4.660 0.010 0.000 0.336 458 W C 0.673 177.014 176.519 -0.296 0.000 1.158 458 W CA -0.505 56.744 57.345 -0.159 0.000 1.258 458 W CB -0.263 29.123 29.460 -0.122 0.000 1.157 458 W HN 0.170 nan 8.180 nan 0.000 0.562 459 M N 3.279 122.911 119.600 0.053 0.000 2.314 459 M HA 0.088 4.573 4.480 0.009 0.000 0.342 459 M C 0.537 176.759 176.300 -0.130 0.000 1.171 459 M CA -0.507 54.749 55.300 -0.074 0.000 1.098 459 M CB 0.891 33.497 32.600 0.010 0.000 1.559 459 M HN 0.633 nan 8.290 nan 0.000 0.459 460 W N 0.709 121.959 121.300 -0.082 0.000 2.350 460 W HA -0.163 4.502 4.660 0.009 0.000 0.289 460 W C 1.799 178.220 176.519 -0.162 0.000 1.215 460 W CA 0.873 58.121 57.345 -0.161 0.000 1.236 460 W CB -0.203 29.133 29.460 -0.208 0.000 1.130 460 W HN 0.675 nan 8.180 nan 0.000 0.541 461 E N -0.062 120.194 120.200 0.092 0.000 2.051 461 E HA -0.173 4.182 4.350 0.009 0.000 0.192 461 E C 2.168 178.782 176.600 0.024 0.000 0.991 461 E CA 1.967 58.388 56.400 0.035 0.000 0.799 461 E CB -0.763 28.965 29.700 0.047 0.000 0.748 461 E HN 0.027 nan 8.360 nan 0.000 0.449 462 S N 0.614 116.339 115.700 0.042 0.000 2.370 462 S HA -0.209 4.266 4.470 0.009 0.000 0.226 462 S C 2.099 176.693 174.600 -0.009 0.000 1.033 462 S CA 1.052 59.287 58.200 0.059 0.000 1.011 462 S CB -0.473 62.823 63.200 0.160 0.000 0.852 462 S HN 0.419 nan 8.310 nan 0.000 0.457 463 A N 1.705 124.482 122.820 -0.071 0.000 1.865 463 A HA -0.074 4.252 4.320 0.009 0.000 0.217 463 A C 2.108 179.640 177.584 -0.087 0.000 1.191 463 A CA 1.417 53.378 52.037 -0.128 0.000 0.623 463 A CB -0.844 18.038 19.000 -0.197 0.000 0.826 463 A HN 0.475 nan 8.150 nan 0.000 0.444 464 I N -0.115 120.375 120.570 -0.134 0.000 2.264 464 I HA -0.246 3.930 4.170 0.009 0.000 0.248 464 I C 2.485 178.569 176.117 -0.056 0.000 1.111 464 I CA 1.738 62.885 61.300 -0.254 0.000 1.382 464 I CB -0.534 37.234 38.000 -0.387 0.000 1.060 464 I HN 0.305 nan 8.210 nan 0.000 0.418 465 T N -0.622 113.958 114.554 0.045 0.000 2.777 465 T HA -0.214 4.142 4.350 0.009 0.000 0.266 465 T C 1.560 176.324 174.700 0.108 0.000 1.040 465 T CA 1.725 63.905 62.100 0.133 0.000 1.141 465 T CB -0.354 68.572 68.868 0.096 0.000 0.868 465 T HN 0.371 nan 8.240 nan 0.000 0.444 466 D N -0.105 120.315 120.400 0.033 0.000 2.178 466 D HA -0.109 4.537 4.640 0.009 0.000 0.202 466 D C 1.730 178.025 176.300 -0.009 0.000 0.974 466 D CA 0.643 54.633 54.000 -0.016 0.000 0.841 466 D CB -0.202 40.538 40.800 -0.100 0.000 0.953 466 D HN 0.508 nan 8.370 nan 0.000 0.478 467 Y N -0.634 119.592 120.300 -0.123 0.000 2.163 467 Y HA -0.252 4.304 4.550 0.009 0.000 0.288 467 Y C 1.525 177.364 175.900 -0.102 0.000 1.136 467 Y CA 1.528 59.545 58.100 -0.137 0.000 1.147 467 Y CB -0.247 38.126 38.460 -0.144 0.000 0.987 467 Y HN -0.005 nan 8.280 nan 0.000 0.509 468 Y N -0.159 120.304 120.300 0.273 0.000 2.200 468 Y HA -0.127 4.428 4.550 0.009 0.000 0.290 468 Y C 2.627 178.529 175.900 0.003 0.000 1.137 468 Y CA 0.852 59.042 58.100 0.151 0.000 1.163 468 Y CB -1.239 37.319 38.460 0.164 0.000 0.988 468 Y HN 0.259 nan 8.280 nan 0.000 0.518 469 A N 0.085 122.983 122.820 0.131 0.000 1.877 469 A HA -0.138 4.187 4.320 0.009 0.000 0.216 469 A C 2.498 180.040 177.584 -0.070 0.000 1.186 469 A CA 1.975 54.027 52.037 0.024 0.000 0.620 469 A CB -1.267 17.738 19.000 0.010 0.000 0.822 469 A HN 0.379 nan 8.150 nan 0.000 0.443 470 A N -0.310 122.424 122.820 -0.143 0.000 1.940 470 A HA -0.203 4.122 4.320 0.009 0.000 0.219 470 A C 2.195 179.587 177.584 -0.319 0.000 1.176 470 A CA 1.846 53.714 52.037 -0.281 0.000 0.631 470 A CB -0.538 18.238 19.000 -0.373 0.000 0.814 470 A HN 0.577 nan 8.150 nan 0.000 0.446 471 R N 0.080 120.427 120.500 -0.255 0.000 2.170 471 R HA -0.206 4.140 4.340 0.009 0.000 0.242 471 R C 1.940 178.150 176.300 -0.149 0.000 1.145 471 R CA 1.946 57.914 56.100 -0.220 0.000 0.984 471 R CB -0.087 30.153 30.300 -0.100 0.000 0.869 471 R HN 0.781 nan 8.270 nan 0.000 0.455 472 E N -0.397 119.734 120.200 -0.116 0.000 2.110 472 E HA -0.135 4.220 4.350 0.009 0.000 0.193 472 E C 1.580 178.108 176.600 -0.121 0.000 0.950 472 E CA 0.375 56.720 56.400 -0.092 0.000 0.840 472 E CB -0.626 29.043 29.700 -0.052 0.000 0.809 472 E HN 0.337 nan 8.360 nan 0.000 0.465 473 E N 0.954 121.073 120.200 -0.135 0.000 2.271 473 E HA -0.264 4.091 4.350 0.009 0.000 0.209 473 E C 1.804 178.295 176.600 -0.181 0.000 1.046 473 E CA 2.540 58.854 56.400 -0.144 0.000 0.840 473 E CB 0.070 29.674 29.700 -0.161 0.000 0.738 473 E HN 0.244 nan 8.360 nan 0.000 0.470 474 R N -2.396 117.939 120.500 -0.275 0.000 2.383 474 R HA 0.362 4.707 4.340 0.009 0.000 0.205 474 R C 0.842 177.072 176.300 -0.117 0.000 0.875 474 R CA 0.291 56.222 56.100 -0.283 0.000 1.039 474 R CB 1.075 30.890 30.300 -0.808 0.000 1.267 474 R HN 0.173 nan 8.270 nan 0.000 0.635 475 G N 0.893 109.615 108.800 -0.129 0.000 2.409 475 G HA2 -0.175 3.790 3.960 0.009 0.000 0.421 475 G HA3 -0.175 3.790 3.960 0.009 0.000 0.421 475 G C -0.608 174.296 174.900 0.008 0.000 1.259 475 G CA -0.245 44.836 45.100 -0.032 0.000 1.011 475 G HN 0.128 nan 8.290 nan 0.000 0.497 476 E N 0.132 120.356 120.200 0.040 0.000 2.434 476 E HA 0.132 4.488 4.350 0.009 0.000 0.207 476 E C 1.877 178.517 176.600 0.067 0.000 0.929 476 E CA 0.747 57.175 56.400 0.046 0.000 1.001 476 E CB 0.082 29.793 29.700 0.017 0.000 1.016 476 E HN 0.464 nan 8.360 nan 0.000 0.502 477 N N 0.264 119.002 118.700 0.063 0.000 2.515 477 N HA -0.086 4.659 4.740 0.009 0.000 0.185 477 N C 0.011 175.556 175.510 0.057 0.000 1.109 477 N CA -0.033 53.040 53.050 0.039 0.000 0.903 477 N CB -0.567 37.927 38.487 0.012 0.000 0.969 477 N HN 0.179 nan 8.380 nan 0.000 0.450 478 W N 2.353 123.602 121.300 -0.086 0.000 2.257 478 W HA 0.142 4.807 4.660 0.009 0.000 0.337 478 W C -0.455 175.987 176.519 -0.129 0.000 1.321 478 W CA 0.160 57.441 57.345 -0.106 0.000 1.267 478 W CB 0.524 29.917 29.460 -0.113 0.000 1.187 478 W HN -0.176 nan 8.180 nan 0.000 0.565 479 K N 7.851 127.619 120.400 -1.054 0.000 2.507 479 K HA 0.267 4.593 4.320 0.009 0.000 0.251 479 K C -2.385 173.235 176.600 -1.632 0.000 0.943 479 K CA -1.871 53.686 56.287 -1.216 0.000 0.794 479 K CB 1.950 34.093 32.500 -0.594 0.000 1.188 479 K HN 0.247 nan 8.250 nan 0.000 0.428 480 P HA -0.025 nan 4.420 nan 0.000 0.268 480 P C -0.648 176.134 177.300 -0.863 0.000 1.204 480 P CA 0.023 62.241 63.100 -1.470 0.000 0.768 480 P CB 0.870 31.559 31.700 -1.685 0.000 0.842 481 S N 1.998 117.360 115.700 -0.564 0.000 2.667 481 S HA 0.562 5.038 4.470 0.009 0.000 0.292 481 S C -2.240 172.330 174.600 -0.051 0.000 1.126 481 S CA -1.721 56.323 58.200 -0.260 0.000 0.881 481 S CB 1.449 64.537 63.200 -0.188 0.000 1.132 481 S HN 0.067 nan 8.310 nan 0.000 0.492 482 P HA -0.104 nan 4.420 nan 0.000 0.220 482 P C 1.057 178.440 177.300 0.139 0.000 1.144 482 P CA 1.118 64.303 63.100 0.141 0.000 0.800 482 P CB 0.050 31.802 31.700 0.087 0.000 0.772 483 K N -0.489 119.963 120.400 0.087 0.000 2.147 483 K HA -0.057 4.268 4.320 0.009 0.000 0.205 483 K C 0.294 176.979 176.600 0.142 0.000 1.049 483 K CA 0.955 57.297 56.287 0.091 0.000 0.936 483 K CB -0.688 31.845 32.500 0.055 0.000 0.722 483 K HN 0.336 nan 8.250 nan 0.000 0.446 484 D N 2.234 122.750 120.400 0.193 0.000 2.312 484 D HA 0.073 4.719 4.640 0.009 0.000 0.252 484 D C -0.010 176.522 176.300 0.386 0.000 1.150 484 D CA 0.088 54.254 54.000 0.278 0.000 0.870 484 D CB 0.982 41.965 40.800 0.306 0.000 1.153 484 D HN -0.108 nan 8.370 nan 0.000 0.457 485 K N 0.975 121.532 120.400 0.262 0.000 2.401 485 K HA 0.136 4.462 4.320 0.009 0.000 0.278 485 K C -0.152 176.598 176.600 0.250 0.000 1.018 485 K CA -0.397 56.020 56.287 0.216 0.000 0.981 485 K CB 0.941 33.527 32.500 0.143 0.000 0.933 485 K HN 0.187 nan 8.250 nan 0.000 0.477 486 V N 4.768 124.757 119.914 0.125 0.000 2.637 486 V HA 0.079 4.205 4.120 0.009 0.000 0.296 486 V C 0.496 176.516 176.094 -0.124 0.000 1.046 486 V CA 0.042 62.316 62.300 -0.043 0.000 1.066 486 V CB 0.632 32.318 31.823 -0.229 0.000 0.968 486 V HN 0.744 nan 8.190 nan 0.000 0.483 487 R N 3.067 123.392 120.500 -0.292 0.000 2.875 487 R HA 0.480 4.826 4.340 0.009 0.000 0.251 487 R C 0.815 176.406 176.300 -1.181 0.000 1.123 487 R CA -1.044 54.636 56.100 -0.700 0.000 1.064 487 R CB 0.480 30.546 30.300 -0.391 0.000 1.205 487 R HN 0.441 nan 8.270 nan 0.000 0.503 488 L N 1.598 121.858 121.223 -1.604 0.000 1.997 488 L HA -0.249 4.097 4.340 0.009 0.000 0.216 488 L C 2.181 178.703 176.870 -0.580 0.000 1.074 488 L CA 2.013 56.145 54.840 -1.181 0.000 0.763 488 L CB -0.681 40.915 42.059 -0.772 0.000 0.890 488 L HN 0.993 nan 8.230 nan 0.000 0.434 489 C N -1.911 117.163 119.300 -0.377 0.000 2.432 489 C HA -0.057 4.408 4.460 0.009 0.000 0.280 489 C C 2.179 177.141 174.990 -0.048 0.000 1.353 489 C CA 0.390 59.325 59.018 -0.137 0.000 1.766 489 C CB -1.416 26.304 27.740 -0.034 0.000 1.924 489 C HN 0.580 nan 8.230 nan 0.000 0.509 490 D N 0.979 121.320 120.400 -0.099 0.000 2.183 490 D HA -0.046 4.600 4.640 0.009 0.000 0.203 490 D C 2.008 178.280 176.300 -0.047 0.000 0.969 490 D CA 0.992 55.020 54.000 0.045 0.000 0.842 490 D CB -0.305 40.598 40.800 0.171 0.000 0.957 490 D HN 0.532 nan 8.370 nan 0.000 0.484 491 L N -0.001 121.088 121.223 -0.222 0.000 2.179 491 L HA -0.029 4.317 4.340 0.009 0.000 0.208 491 L C 1.630 178.488 176.870 -0.020 0.000 1.096 491 L CA 1.239 55.947 54.840 -0.219 0.000 0.779 491 L CB 0.058 41.929 42.059 -0.313 0.000 0.922 491 L HN -0.110 nan 8.230 nan 0.000 0.443 492 L N -1.540 119.615 121.223 -0.113 0.000 2.575 492 L HA 0.240 4.585 4.340 0.009 0.000 0.228 492 L C 0.660 177.512 176.870 -0.031 0.000 1.075 492 L CA 0.623 55.320 54.840 -0.237 0.000 0.867 492 L CB 0.180 41.844 42.059 -0.658 0.000 1.097 492 L HN 0.011 nan 8.230 nan 0.000 0.485 493 L N -0.359 120.913 121.223 0.082 0.000 2.913 493 L HA 0.469 4.815 4.340 0.009 0.000 0.283 493 L C 0.481 177.523 176.870 0.287 0.000 1.336 493 L CA -0.426 54.526 54.840 0.187 0.000 0.815 493 L CB 0.413 42.597 42.059 0.208 0.000 1.188 493 L HN 0.119 nan 8.230 nan 0.000 0.551 494 G N -1.237 107.737 108.800 0.290 0.000 2.557 494 G HA2 0.211 4.177 3.960 0.009 0.000 0.302 494 G HA3 0.211 4.177 3.960 0.009 0.000 0.302 494 G C 0.091 175.224 174.900 0.389 0.000 1.311 494 G CA -0.261 45.028 45.100 0.315 0.000 1.030 494 G HN 0.147 nan 8.290 nan 0.000 0.509 495 D N -0.750 119.826 120.400 0.293 0.000 2.371 495 D HA 0.000 4.646 4.640 0.009 0.000 0.221 495 D C 0.225 176.612 176.300 0.145 0.000 0.986 495 D CA 0.549 54.671 54.000 0.203 0.000 0.899 495 D CB 0.324 41.160 40.800 0.061 0.000 0.902 495 D HN 0.262 nan 8.370 nan 0.000 0.530 496 D N -0.059 120.496 120.400 0.260 0.000 2.494 496 D HA -0.007 4.638 4.640 0.009 0.000 0.217 496 D C 0.144 176.642 176.300 0.331 0.000 1.153 496 D CA -0.570 53.548 54.000 0.196 0.000 0.954 496 D CB -0.041 40.852 40.800 0.156 0.000 1.034 496 D HN -0.015 nan 8.370 nan 0.000 0.518 497 W N 1.940 123.187 121.300 -0.089 0.000 3.077 497 W HA 0.137 4.802 4.660 0.009 0.000 0.245 497 W C 1.171 177.593 176.519 -0.162 0.000 1.316 497 W CA -0.213 57.028 57.345 -0.172 0.000 1.537 497 W CB -0.238 28.866 29.460 -0.594 0.000 1.131 497 W HN 0.503 nan 8.180 nan 0.000 0.695 498 E N -0.194 120.024 120.200 0.030 0.000 2.481 498 E HA 0.102 4.457 4.350 0.009 0.000 0.198 498 E C 0.479 177.127 176.600 0.080 0.000 1.027 498 E CA -0.159 56.118 56.400 -0.205 0.000 0.900 498 E CB 0.320 29.876 29.700 -0.240 0.000 0.993 498 E HN 0.082 nan 8.360 nan 0.000 0.482 499 I N 2.325 122.915 120.570 0.034 0.000 2.683 499 I HA -0.081 4.094 4.170 0.009 0.000 0.286 499 I C 0.218 176.222 176.117 -0.188 0.000 1.175 499 I CA 0.201 61.418 61.300 -0.138 0.000 1.429 499 I CB 0.404 38.158 38.000 -0.409 0.000 1.371 499 I HN -0.042 nan 8.210 nan 0.000 0.569 500 L N 7.607 128.745 121.223 -0.141 0.000 2.319 500 L HA 0.240 4.586 4.340 0.009 0.000 0.280 500 L C -0.824 175.723 176.870 -0.537 0.000 1.099 500 L CA -0.196 54.500 54.840 -0.240 0.000 0.828 500 L CB 0.163 42.138 42.059 -0.142 0.000 1.150 500 L HN 0.407 nan 8.230 nan 0.000 0.442 501 Y N 2.626 122.702 120.300 -0.372 0.000 2.377 501 Y HA 0.382 4.937 4.550 0.009 0.000 0.339 501 Y C -0.312 175.242 175.900 -0.577 0.000 1.011 501 Y CA -0.451 57.506 58.100 -0.238 0.000 1.093 501 Y CB 1.381 39.934 38.460 0.156 0.000 1.201 501 Y HN 0.302 nan 8.280 nan 0.000 0.455 502 F N 2.375 122.446 119.950 0.203 0.000 2.438 502 F HA 0.406 4.939 4.527 0.009 0.000 0.315 502 F C -0.135 175.514 175.800 -0.252 0.000 1.258 502 F CA -0.567 57.443 58.000 0.016 0.000 1.180 502 F CB 0.509 39.573 39.000 0.107 0.000 1.412 502 F HN 0.293 nan 8.300 nan 0.000 0.544 503 E N 2.508 122.702 120.200 -0.010 0.000 2.278 503 E HA 0.343 4.699 4.350 0.009 0.000 0.272 503 E C -2.720 173.916 176.600 0.060 0.000 0.890 503 E CA -2.429 53.967 56.400 -0.008 0.000 0.770 503 E CB 2.817 32.472 29.700 -0.076 0.000 1.212 503 E HN -0.029 nan 8.360 nan 0.000 0.415 504 P HA 0.105 nan 4.420 nan 0.000 0.272 504 P C 0.963 177.913 177.300 -0.584 0.000 1.240 504 P CA -0.237 62.690 63.100 -0.288 0.000 0.791 504 P CB 0.900 32.282 31.700 -0.530 0.000 0.978 505 M N 1.883 120.925 119.600 -0.930 0.000 2.144 505 M HA -0.123 4.362 4.480 0.009 0.000 0.260 505 M C 1.609 177.440 176.300 -0.782 0.000 1.067 505 M CA 1.935 56.222 55.300 -1.688 0.000 1.095 505 M CB -0.473 31.164 32.600 -1.605 0.000 1.365 505 M HN 0.469 nan 8.290 nan 0.000 0.406 506 W N -0.153 120.944 121.300 -0.338 0.000 2.632 506 W HA -0.081 4.584 4.660 0.008 0.000 0.248 506 W C 1.068 177.506 176.519 -0.135 0.000 1.259 506 W CA 0.386 57.631 57.345 -0.166 0.000 1.288 506 W CB -0.955 28.550 29.460 0.076 0.000 1.136 506 W HN 0.161 nan 8.180 nan 0.000 0.640 507 K N 1.948 122.124 120.400 -0.373 0.000 2.432 507 K HA -0.085 4.240 4.320 0.009 0.000 0.196 507 K C 2.111 178.640 176.600 -0.119 0.000 1.038 507 K CA 1.242 57.342 56.287 -0.312 0.000 0.986 507 K CB -0.405 31.794 32.500 -0.502 0.000 0.782 507 K HN 0.188 nan 8.250 nan 0.000 0.485 508 V N -1.701 118.155 119.914 -0.097 0.000 2.490 508 V HA -0.202 3.924 4.120 0.009 0.000 0.250 508 V C 1.830 177.975 176.094 0.086 0.000 1.061 508 V CA 1.431 63.727 62.300 -0.006 0.000 1.064 508 V CB -0.571 31.235 31.823 -0.027 0.000 0.670 508 V HN 0.167 nan 8.190 nan 0.000 0.461 509 I N 1.127 121.755 120.570 0.098 0.000 2.090 509 I HA -0.068 4.107 4.170 0.009 0.000 0.236 509 I C 0.309 176.606 176.117 0.300 0.000 1.064 509 I CA 1.950 63.353 61.300 0.171 0.000 1.324 509 I CB -1.592 36.370 38.000 -0.064 0.000 1.044 509 I HN 0.339 nan 8.210 nan 0.000 0.399 510 P HA -0.070 nan 4.420 nan 0.000 0.220 510 P C 1.492 178.967 177.300 0.293 0.000 1.148 510 P CA 1.317 64.645 63.100 0.380 0.000 0.803 510 P CB -0.074 31.831 31.700 0.340 0.000 0.782 511 S N -0.786 114.973 115.700 0.098 0.000 2.547 511 S HA -0.052 4.424 4.470 0.009 0.000 0.235 511 S C 1.068 175.736 174.600 0.113 0.000 0.980 511 S CA 0.264 58.491 58.200 0.046 0.000 0.941 511 S CB -0.891 62.293 63.200 -0.028 0.000 0.763 511 S HN 0.208 nan 8.310 nan 0.000 0.532 512 N N 1.417 120.224 118.700 0.178 0.000 2.438 512 N HA 0.202 4.948 4.740 0.009 0.000 0.282 512 N C 0.503 176.039 175.510 0.043 0.000 1.037 512 N CA -0.139 52.968 53.050 0.095 0.000 0.942 512 N CB 1.016 39.570 38.487 0.112 0.000 1.136 512 N HN -0.077 nan 8.380 nan 0.000 0.481 513 K N 2.250 122.644 120.400 -0.010 0.000 2.211 513 K HA -0.098 4.227 4.320 0.009 0.000 0.204 513 K C 1.551 178.090 176.600 -0.102 0.000 1.047 513 K CA 1.528 57.807 56.287 -0.014 0.000 0.935 513 K CB -0.043 32.447 32.500 -0.017 0.000 0.728 513 K HN 0.656 nan 8.250 nan 0.000 0.452 514 A N 0.830 123.481 122.820 -0.283 0.000 2.131 514 A HA -0.153 4.172 4.320 0.009 0.000 0.220 514 A C 1.960 179.397 177.584 -0.246 0.000 1.158 514 A CA 1.062 52.848 52.037 -0.420 0.000 0.665 514 A CB -0.536 17.839 19.000 -1.042 0.000 0.795 514 A HN 0.359 nan 8.150 nan 0.000 0.460 515 I N -0.732 119.819 120.570 -0.032 0.000 3.251 515 I HA -0.084 4.091 4.170 0.009 0.000 0.277 515 I C 1.791 177.920 176.117 0.021 0.000 1.268 515 I CA 0.364 61.806 61.300 0.236 0.000 1.449 515 I CB 0.012 38.230 38.000 0.363 0.000 1.083 515 I HN 0.332 nan 8.210 nan 0.000 0.464 516 L N 1.286 122.490 121.223 -0.033 0.000 2.056 516 L HA -0.083 4.262 4.340 0.009 0.000 0.207 516 L C -0.508 176.256 176.870 -0.178 0.000 1.078 516 L CA 1.186 55.978 54.840 -0.079 0.000 0.749 516 L CB -1.979 40.069 42.059 -0.017 0.000 0.901 516 L HN 0.201 nan 8.230 nan 0.000 0.433 517 P HA -0.115 nan 4.420 nan 0.000 0.223 517 P C 1.708 178.688 177.300 -0.532 0.000 1.151 517 P CA 1.360 64.149 63.100 -0.518 0.000 0.787 517 P CB 0.059 31.190 31.700 -0.948 0.000 0.788 518 M N -1.007 118.478 119.600 -0.191 0.000 2.193 518 M HA -0.031 4.455 4.480 0.009 0.000 0.265 518 M C 2.129 178.379 176.300 -0.085 0.000 1.071 518 M CA 1.497 56.779 55.300 -0.029 0.000 1.140 518 M CB -0.641 32.025 32.600 0.110 0.000 1.369 518 M HN -0.067 nan 8.290 nan 0.000 0.423 519 I N -2.187 118.296 120.570 -0.145 0.000 2.439 519 I HA -0.232 3.943 4.170 0.009 0.000 0.251 519 I C 2.441 178.520 176.117 -0.063 0.000 1.139 519 I CA 1.326 62.531 61.300 -0.159 0.000 1.438 519 I CB -0.720 37.028 38.000 -0.421 0.000 1.085 519 I HN 0.157 nan 8.210 nan 0.000 0.427 520 Y N 2.305 122.480 120.300 -0.207 0.000 2.128 520 Y HA -0.283 4.273 4.550 0.009 0.000 0.284 520 Y C 2.453 178.313 175.900 -0.067 0.000 1.154 520 Y CA 2.132 60.138 58.100 -0.157 0.000 1.149 520 Y CB -0.944 37.385 38.460 -0.218 0.000 0.976 520 Y HN 0.318 nan 8.280 nan 0.000 0.505 521 H N -1.015 117.902 119.070 -0.254 0.000 2.357 521 H HA -0.122 4.439 4.556 0.009 0.000 0.301 521 H C 1.738 176.886 175.328 -0.300 0.000 1.082 521 H CA 0.938 56.785 56.048 -0.334 0.000 1.342 521 H CB 0.025 29.705 29.762 -0.136 0.000 1.389 521 H HN 0.311 nan 8.280 nan 0.000 0.511 522 N N 0.066 118.691 118.700 -0.126 0.000 2.216 522 N HA -0.086 4.660 4.740 0.009 0.000 0.183 522 N C 0.042 175.171 175.510 -0.634 0.000 1.017 522 N CA 1.104 53.960 53.050 -0.324 0.000 0.861 522 N CB 0.262 38.608 38.487 -0.234 0.000 0.986 522 N HN 0.479 nan 8.380 nan 0.000 0.428 523 H N -1.263 117.749 119.070 -0.096 0.000 2.600 523 H HA 0.183 4.745 4.556 0.010 0.000 0.224 523 H C -1.866 173.426 175.328 -0.059 0.000 1.413 523 H CA -1.017 54.993 56.048 -0.063 0.000 1.401 523 H CB 1.638 31.379 29.762 -0.034 0.000 1.772 523 H HN 0.140 nan 8.280 nan 0.000 0.528 524 P HA -0.084 nan 4.420 nan 0.000 0.226 524 P C 0.798 178.133 177.300 0.058 0.000 1.153 524 P CA 0.756 63.835 63.100 -0.036 0.000 0.777 524 P CB 0.544 32.098 31.700 -0.244 0.000 0.794 525 E N -1.258 118.967 120.200 0.042 0.000 2.153 525 E HA -0.158 4.197 4.350 0.009 0.000 0.194 525 E C 1.263 177.849 176.600 -0.024 0.000 0.988 525 E CA 0.644 57.052 56.400 0.013 0.000 0.811 525 E CB -1.301 28.401 29.700 0.003 0.000 0.746 525 E HN 0.408 nan 8.360 nan 0.000 0.466 526 H N 1.756 120.786 119.070 -0.066 0.000 2.975 526 H HA 0.013 4.574 4.556 0.009 0.000 0.303 526 H C -1.648 173.535 175.328 -0.243 0.000 1.023 526 H CA -1.699 54.242 56.048 -0.179 0.000 1.473 526 H CB 1.037 30.680 29.762 -0.199 0.000 1.498 526 H HN -0.095 nan 8.280 nan 0.000 0.549 527 P HA -0.109 nan 4.420 nan 0.000 0.220 527 P C 0.756 177.887 177.300 -0.282 0.000 1.144 527 P CA 1.407 64.311 63.100 -0.326 0.000 0.800 527 P CB 0.251 31.699 31.700 -0.419 0.000 0.772 528 A N -1.628 121.059 122.820 -0.223 0.000 2.220 528 A HA 0.157 4.482 4.320 0.009 0.000 0.211 528 A C 1.052 178.508 177.584 -0.214 0.000 1.176 528 A CA -0.058 51.807 52.037 -0.286 0.000 0.834 528 A CB -0.569 18.188 19.000 -0.405 0.000 0.868 528 A HN 0.102 nan 8.150 nan 0.000 0.488 529 I N 0.932 121.438 120.570 -0.107 0.000 2.474 529 I HA 0.210 4.385 4.170 0.009 0.000 0.287 529 I C -0.386 175.682 176.117 -0.082 0.000 1.048 529 I CA -0.119 61.137 61.300 -0.073 0.000 1.383 529 I CB 1.308 39.315 38.000 0.012 0.000 1.412 529 I HN 0.126 nan 8.210 nan 0.000 0.531 530 L N 6.516 127.669 121.223 -0.116 0.000 2.322 530 L HA 0.366 4.711 4.340 0.009 0.000 0.279 530 L C 0.020 176.716 176.870 -0.290 0.000 1.036 530 L CA -0.906 53.836 54.840 -0.164 0.000 0.807 530 L CB 1.030 43.005 42.059 -0.140 0.000 1.226 530 L HN 0.499 nan 8.230 nan 0.000 0.433 531 K N 2.540 122.651 120.400 -0.481 0.000 2.451 531 K HA 0.491 4.817 4.320 0.009 0.000 0.280 531 K C -0.471 175.781 176.600 -0.580 0.000 1.020 531 K CA -0.143 55.487 56.287 -1.094 0.000 1.008 531 K CB 0.516 32.566 32.500 -0.751 0.000 0.917 531 K HN 0.601 nan 8.250 nan 0.000 0.478 532 A N 3.087 125.563 122.820 -0.573 0.000 2.455 532 A HA 0.463 4.789 4.320 0.009 0.000 0.300 532 A C -1.101 176.361 177.584 -0.205 0.000 1.040 532 A CA -0.890 50.998 52.037 -0.248 0.000 0.697 532 A CB 1.432 20.312 19.000 -0.199 0.000 1.265 532 A HN 0.634 nan 8.150 nan 0.000 0.407 533 E N 0.407 120.531 120.200 -0.127 0.000 2.416 533 E HA 0.362 4.718 4.350 0.009 0.000 0.273 533 E C -0.756 175.768 176.600 -0.127 0.000 0.935 533 E CA -0.412 55.938 56.400 -0.084 0.000 0.784 533 E CB 1.016 30.738 29.700 0.035 0.000 1.301 533 E HN 0.613 nan 8.360 nan 0.000 0.454 534 Y N 0.271 120.672 120.300 0.169 0.000 2.544 534 Y HA 0.123 4.679 4.550 0.009 0.000 0.286 534 Y C 0.634 176.645 175.900 0.185 0.000 1.141 534 Y CA 0.573 58.778 58.100 0.175 0.000 1.299 534 Y CB 0.696 39.232 38.460 0.125 0.000 1.030 534 Y HN 0.192 nan 8.280 nan 0.000 0.543 535 E N -0.171 120.107 120.200 0.129 0.000 2.367 535 E HA 0.298 4.653 4.350 0.009 0.000 0.273 535 E C -1.589 174.661 176.600 -0.583 0.000 0.903 535 E CA -1.335 54.967 56.400 -0.162 0.000 0.764 535 E CB 2.612 32.278 29.700 -0.057 0.000 1.252 535 E HN -0.147 nan 8.360 nan 0.000 0.446 536 L N 2.019 122.640 121.223 -1.003 0.000 2.426 536 L HA 0.215 4.561 4.340 0.009 0.000 0.271 536 L C -0.234 176.359 176.870 -0.462 0.000 1.169 536 L CA 0.709 54.966 54.840 -0.971 0.000 0.836 536 L CB 0.681 42.171 42.059 -0.948 0.000 1.112 536 L HN 0.657 nan 8.230 nan 0.000 0.465 537 T N -0.463 113.876 114.554 -0.359 0.000 2.876 537 T HA 0.331 4.687 4.350 0.009 0.000 0.289 537 T C 0.631 175.224 174.700 -0.179 0.000 1.014 537 T CA -0.797 61.181 62.100 -0.204 0.000 0.986 537 T CB 1.238 70.030 68.868 -0.126 0.000 1.021 537 T HN 0.596 nan 8.240 nan 0.000 0.458 538 D N 0.954 121.277 120.400 -0.128 0.000 2.191 538 D HA -0.168 4.478 4.640 0.009 0.000 0.195 538 D C 1.702 177.935 176.300 -0.110 0.000 1.003 538 D CA 1.439 55.379 54.000 -0.100 0.000 0.867 538 D CB 0.247 41.003 40.800 -0.073 0.000 0.926 538 D HN 0.637 nan 8.370 nan 0.000 0.450 539 E N 0.256 120.378 120.200 -0.130 0.000 2.072 539 E HA -0.051 4.304 4.350 0.009 0.000 0.190 539 E C 2.586 179.050 176.600 -0.226 0.000 0.982 539 E CA 0.098 56.373 56.400 -0.209 0.000 0.803 539 E CB -0.222 29.362 29.700 -0.194 0.000 0.755 539 E HN 0.355 nan 8.360 nan 0.000 0.453 540 L N 0.521 121.671 121.223 -0.121 0.000 2.083 540 L HA -0.170 4.176 4.340 0.009 0.000 0.209 540 L C 2.583 179.514 176.870 0.101 0.000 1.083 540 L CA 1.114 55.950 54.840 -0.007 0.000 0.752 540 L CB -0.263 41.760 42.059 -0.060 0.000 0.899 540 L HN 0.018 nan 8.230 nan 0.000 0.433 541 R N -0.229 120.269 120.500 -0.003 0.000 2.193 541 R HA -0.157 4.188 4.340 0.009 0.000 0.229 541 R C 2.135 178.507 176.300 0.120 0.000 1.110 541 R CA 1.064 57.233 56.100 0.115 0.000 0.988 541 R CB -0.110 30.198 30.300 0.013 0.000 0.871 541 R HN 0.419 nan 8.270 nan 0.000 0.458 542 K N -0.872 119.547 120.400 0.031 0.000 2.078 542 K HA -0.008 4.318 4.320 0.009 0.000 0.203 542 K C 1.750 178.425 176.600 0.125 0.000 1.043 542 K CA 0.831 57.136 56.287 0.030 0.000 0.960 542 K CB -0.006 32.458 32.500 -0.061 0.000 0.761 542 K HN 0.359 nan 8.250 nan 0.000 0.448 543 H N -0.147 118.968 119.070 0.076 0.000 2.491 543 H HA 0.029 4.591 4.556 0.010 0.000 0.290 543 H C 0.346 175.727 175.328 0.089 0.000 1.050 543 H CA 0.041 56.132 56.048 0.072 0.000 1.309 543 H CB 0.274 30.075 29.762 0.065 0.000 1.392 543 H HN 0.354 nan 8.280 nan 0.000 0.554 544 G N 0.331 109.282 108.800 0.251 0.000 3.039 544 G HA2 -0.168 3.798 3.960 0.009 0.000 0.686 544 G HA3 -0.168 3.798 3.960 0.009 0.000 0.686 544 G C -1.032 174.006 174.900 0.232 0.000 1.066 544 G CA -0.300 44.908 45.100 0.180 0.000 0.774 544 G HN 0.445 nan 8.290 nan 0.000 0.591 545 Y N -0.718 119.641 120.300 0.100 0.000 2.576 545 Y HA 0.912 5.467 4.550 0.009 0.000 0.346 545 Y C 0.039 175.995 175.900 0.093 0.000 1.018 545 Y CA -1.427 56.741 58.100 0.114 0.000 1.050 545 Y CB 1.400 39.955 38.460 0.158 0.000 1.280 545 Y HN 1.637 nan 8.280 nan 0.000 0.474 546 A N 2.491 125.408 122.820 0.160 0.000 2.342 546 A HA 0.618 4.943 4.320 0.009 0.000 0.323 546 A C -1.070 176.567 177.584 0.088 0.000 1.125 546 A CA -1.142 50.925 52.037 0.049 0.000 0.785 546 A CB 1.261 20.274 19.000 0.022 0.000 1.221 546 A HN 0.757 nan 8.150 nan 0.000 0.463 547 K N 2.569 122.967 120.400 -0.004 0.000 2.300 547 K HA 0.296 4.621 4.320 0.009 0.000 0.264 547 K C -0.900 175.596 176.600 -0.175 0.000 1.083 547 K CA -0.107 56.057 56.287 -0.204 0.000 0.958 547 K CB 0.123 32.544 32.500 -0.131 0.000 1.318 547 K HN 0.605 nan 8.250 nan 0.000 0.448 548 K N 5.671 125.965 120.400 -0.176 0.000 2.389 548 K HA 0.301 4.627 4.320 0.009 0.000 0.261 548 K C -2.473 174.061 176.600 -0.110 0.000 1.014 548 K CA -2.017 54.207 56.287 -0.105 0.000 0.920 548 K CB 1.632 34.098 32.500 -0.057 0.000 1.149 548 K HN 0.385 nan 8.250 nan 0.000 0.444 549 P HA 0.350 nan 4.420 nan 0.000 0.302 549 P C -0.381 176.892 177.300 -0.045 0.000 1.307 549 P CA -0.505 62.556 63.100 -0.064 0.000 0.754 549 P CB 0.643 32.314 31.700 -0.047 0.000 1.298 550 I N -2.877 117.673 120.570 -0.032 0.000 3.145 550 I HA 0.406 4.581 4.170 0.009 0.000 0.313 550 I C 0.259 176.371 176.117 -0.009 0.000 1.122 550 I CA -1.637 59.645 61.300 -0.031 0.000 0.987 550 I CB 1.143 39.108 38.000 -0.059 0.000 1.236 550 I HN -0.018 nan 8.210 nan 0.000 0.453 580 M N 0.981 120.619 119.600 0.063 0.000 2.664 580 M HA 0.555 5.041 4.480 0.009 0.000 0.314 580 M C -0.572 175.758 176.300 0.050 0.000 1.200 580 M CA -0.659 54.633 55.300 -0.013 0.000 0.916 580 M CB 1.426 33.961 32.600 -0.110 0.000 1.717 580 M HN 0.733 nan 8.290 nan 0.000 0.470 581 I N -0.937 119.587 120.570 -0.077 0.000 2.740 581 I HA 0.619 4.794 4.170 0.009 0.000 0.303 581 I C -1.903 174.108 176.117 -0.177 0.000 1.044 581 I CA -0.533 60.742 61.300 -0.041 0.000 1.064 581 I CB 1.966 39.911 38.000 -0.093 0.000 1.249 581 I HN 0.505 nan 8.210 nan 0.000 0.433 582 Y N 3.683 123.962 120.300 -0.036 0.000 2.328 582 Y HA 0.563 5.118 4.550 0.009 0.000 0.336 582 Y C -0.139 175.756 175.900 -0.009 0.000 0.960 582 Y CA -0.521 57.589 58.100 0.017 0.000 1.134 582 Y CB 1.697 40.139 38.460 -0.029 0.000 1.166 582 Y HN 0.693 nan 8.280 nan 0.000 0.464 583 Q N 2.747 122.638 119.800 0.152 0.000 2.387 583 Q HA 0.465 4.810 4.340 0.009 0.000 0.273 583 Q C -1.156 174.931 176.000 0.146 0.000 1.089 583 Q CA -1.270 54.586 55.803 0.089 0.000 0.824 583 Q CB 2.183 30.959 28.738 0.063 0.000 1.367 583 Q HN 0.726 nan 8.270 nan 0.000 0.443 584 Q N 2.011 121.866 119.800 0.093 0.000 2.368 584 Q HA 0.397 4.743 4.340 0.009 0.000 0.237 584 Q C -1.071 175.032 176.000 0.172 0.000 0.987 584 Q CA -0.601 55.286 55.803 0.140 0.000 0.896 584 Q CB 0.821 29.617 28.738 0.097 0.000 1.241 584 Q HN 0.655 nan 8.270 nan 0.000 0.485 585 L N 1.949 123.281 121.223 0.182 0.000 2.399 585 L HA 0.495 4.840 4.340 0.009 0.000 0.266 585 L C -0.512 176.517 176.870 0.265 0.000 1.114 585 L CA -0.652 54.313 54.840 0.208 0.000 0.804 585 L CB 0.501 42.636 42.059 0.126 0.000 1.146 585 L HN 0.641 nan 8.230 nan 0.000 0.451 586 F N 1.282 121.317 119.950 0.141 0.000 2.556 586 F HA 0.321 4.852 4.527 0.008 0.000 0.314 586 F C 0.100 175.979 175.800 0.132 0.000 1.106 586 F CA -0.685 57.368 58.000 0.088 0.000 0.911 586 F CB 1.564 40.576 39.000 0.019 0.000 1.190 586 F HN 0.417 nan 8.300 nan 0.000 0.448 587 E N 4.520 124.420 120.200 -0.500 0.000 2.324 587 E HA 0.181 4.537 4.350 0.009 0.000 0.271 587 E C -1.183 175.286 176.600 -0.217 0.000 1.028 587 E CA -0.468 55.758 56.400 -0.291 0.000 0.890 587 E CB 0.713 30.242 29.700 -0.285 0.000 1.004 587 E HN 0.418 nan 8.360 nan 0.000 0.431 588 L N 5.458 126.723 121.223 0.070 0.000 2.313 588 L HA 0.173 4.519 4.340 0.009 0.000 0.282 588 L C 0.421 177.421 176.870 0.217 0.000 1.092 588 L CA 0.325 55.299 54.840 0.222 0.000 0.831 588 L CB 0.582 42.839 42.059 0.331 0.000 1.159 588 L HN 0.238 nan 8.230 nan 0.000 0.442 589 K N 3.920 124.390 120.400 0.117 0.000 2.138 589 K HA 0.426 4.752 4.320 0.009 0.000 0.263 589 K C -0.333 176.278 176.600 0.019 0.000 0.965 589 K CA -0.690 55.614 56.287 0.030 0.000 0.868 589 K CB 1.848 34.325 32.500 -0.039 0.000 1.083 589 K HN 0.436 nan 8.250 nan 0.000 0.443 590 K N 2.387 122.736 120.400 -0.084 0.000 2.110 590 K HA 0.266 4.591 4.320 0.009 0.000 0.263 590 K C -0.110 176.468 176.600 -0.037 0.000 0.975 590 K CA -0.547 55.651 56.287 -0.149 0.000 0.895 590 K CB 1.290 33.600 32.500 -0.316 0.000 1.060 590 K HN 0.421 nan 8.250 nan 0.000 0.448 591 Q N 1.245 121.065 119.800 0.033 0.000 2.356 591 Q HA 0.126 4.471 4.340 0.009 0.000 0.270 591 Q C -1.059 174.984 176.000 0.072 0.000 1.058 591 Q CA -0.680 55.146 55.803 0.039 0.000 0.802 591 Q CB 1.870 30.645 28.738 0.062 0.000 1.303 591 Q HN 0.574 nan 8.270 nan 0.000 0.444 592 D N 1.940 122.361 120.400 0.034 0.000 2.860 592 D HA -0.223 4.422 4.640 0.009 0.000 0.229 592 D C -0.419 175.944 176.300 0.106 0.000 1.169 592 D CA 1.633 55.680 54.000 0.079 0.000 0.737 592 D CB -0.579 40.282 40.800 0.102 0.000 1.080 592 D HN 0.811 nan 8.370 nan 0.000 0.424 593 D N -3.144 117.245 120.400 -0.018 0.000 2.876 593 D HA -0.236 4.409 4.640 0.009 0.000 0.196 593 D C -0.271 175.855 176.300 -0.290 0.000 1.014 593 D CA 0.749 54.643 54.000 -0.177 0.000 1.012 593 D CB -1.483 39.193 40.800 -0.206 0.000 1.080 593 D HN 0.479 nan 8.370 nan 0.000 0.438 594 Y N 0.027 120.253 120.300 -0.123 0.000 2.326 594 Y HA 0.394 4.950 4.550 0.010 0.000 0.337 594 Y C 0.736 176.580 175.900 -0.092 0.000 1.023 594 Y CA -0.708 57.362 58.100 -0.050 0.000 1.143 594 Y CB 0.616 39.113 38.460 0.062 0.000 1.183 594 Y HN -0.179 nan 8.280 nan 0.000 0.485 595 Y N 1.723 122.144 120.300 0.201 0.000 2.379 595 Y HA 0.454 5.010 4.550 0.009 0.000 0.337 595 Y C 0.292 176.315 175.900 0.205 0.000 1.238 595 Y CA -0.456 57.745 58.100 0.169 0.000 1.405 595 Y CB 0.737 39.261 38.460 0.107 0.000 1.310 595 Y HN 0.586 nan 8.280 nan 0.000 0.569 596 A N 4.107 127.115 122.820 0.313 0.000 2.408 596 A HA 0.661 4.986 4.320 0.009 0.000 0.295 596 A C -1.293 176.393 177.584 0.171 0.000 1.040 596 A CA -0.652 51.485 52.037 0.166 0.000 0.707 596 A CB 0.739 19.740 19.000 0.002 0.000 1.235 596 A HN 0.579 nan 8.150 nan 0.000 0.418 597 I N 3.113 123.767 120.570 0.139 0.000 2.392 597 I HA 0.402 4.577 4.170 0.009 0.000 0.295 597 I C -0.365 175.828 176.117 0.126 0.000 0.985 597 I CA -0.368 61.041 61.300 0.181 0.000 1.221 597 I CB 1.604 39.695 38.000 0.152 0.000 1.366 597 I HN 0.540 nan 8.210 nan 0.000 0.467 598 I N 4.159 124.855 120.570 0.209 0.000 2.412 598 I HA 0.435 4.610 4.170 0.009 0.000 0.296 598 I C 0.630 176.822 176.117 0.126 0.000 0.987 598 I CA -0.498 60.916 61.300 0.190 0.000 1.180 598 I CB 1.883 40.094 38.000 0.352 0.000 1.340 598 I HN 0.571 nan 8.210 nan 0.000 0.455 599 G N 3.246 112.088 108.800 0.070 0.000 2.356 599 G HA2 0.617 4.582 3.960 0.009 0.000 0.322 599 G HA3 0.617 4.582 3.960 0.009 0.000 0.322 599 G C -0.424 174.420 174.900 -0.093 0.000 1.125 599 G CA -0.596 44.454 45.100 -0.082 0.000 0.885 599 G HN 0.818 nan 8.290 nan 0.000 0.467 600 G N 0.831 109.457 108.800 -0.290 0.000 2.675 600 G HA2 0.473 4.438 3.960 0.009 0.000 0.297 600 G HA3 0.473 4.438 3.960 0.009 0.000 0.297 600 G C -0.837 173.858 174.900 -0.342 0.000 1.399 600 G CA -0.747 44.318 45.100 -0.058 0.000 0.981 600 G HN 0.521 nan 8.290 nan 0.000 0.519 601 W N 2.439 123.516 121.300 -0.373 0.000 2.272 601 W HA 0.542 5.206 4.660 0.007 0.000 0.318 601 W C 0.375 176.656 176.519 -0.397 0.000 1.255 601 W CA -0.748 56.415 57.345 -0.303 0.000 1.200 601 W CB 1.312 30.653 29.460 -0.198 0.000 1.170 601 W HN 0.043 nan 8.180 nan 0.000 0.549 602 M N 5.331 124.968 119.600 0.063 0.000 2.129 602 M HA 0.298 4.784 4.480 0.009 0.000 0.348 602 M C -0.850 175.531 176.300 0.136 0.000 1.116 602 M CA -0.877 54.459 55.300 0.060 0.000 1.022 602 M CB 0.836 33.449 32.600 0.022 0.000 1.599 602 M HN 0.158 nan 8.290 nan 0.000 0.449 603 I N 3.004 123.605 120.570 0.053 0.000 2.359 603 I HA 0.465 4.640 4.170 0.009 0.000 0.284 603 I C 1.114 177.199 176.117 -0.053 0.000 1.018 603 I CA 0.036 61.346 61.300 0.015 0.000 1.173 603 I CB 0.126 38.096 38.000 -0.050 0.000 1.326 603 I HN 0.933 nan 8.210 nan 0.000 0.462 604 G N 7.013 115.794 108.800 -0.030 0.000 2.583 604 G HA2 -0.330 3.636 3.960 0.009 0.000 0.292 604 G HA3 -0.330 3.636 3.960 0.009 0.000 0.292 604 G C 0.414 175.235 174.900 -0.131 0.000 1.203 604 G CA 0.685 45.626 45.100 -0.264 0.000 0.987 604 G HN 0.682 nan 8.290 nan 0.000 0.554 605 D N 1.239 121.431 120.400 -0.347 0.000 2.325 605 D HA 0.542 5.188 4.640 0.009 0.000 0.225 605 D C 0.961 177.298 176.300 0.062 0.000 1.096 605 D CA 0.946 54.949 54.000 0.006 0.000 0.844 605 D CB -0.275 40.627 40.800 0.170 0.000 0.925 605 D HN 1.073 nan 8.370 nan 0.000 0.513 606 A N 0.407 123.222 122.820 -0.007 0.000 2.301 606 A HA 0.458 4.783 4.320 0.009 0.000 0.298 606 A C -0.785 176.823 177.584 0.040 0.000 1.185 606 A CA -0.768 51.267 52.037 -0.003 0.000 0.830 606 A CB 0.076 19.069 19.000 -0.013 0.000 1.112 606 A HN 0.248 nan 8.150 nan 0.000 0.508 607 F N 3.218 123.148 119.950 -0.034 0.000 2.471 607 F HA 0.328 4.860 4.527 0.007 0.000 0.365 607 F C 0.766 176.600 175.800 0.058 0.000 1.095 607 F CA 0.525 58.550 58.000 0.042 0.000 1.174 607 F CB 0.940 39.956 39.000 0.026 0.000 1.105 607 F HN 0.387 nan 8.300 nan 0.000 0.535 608 S N 3.702 119.196 115.700 -0.342 0.000 2.749 608 S HA 0.578 5.053 4.470 0.009 0.000 0.246 608 S C 0.139 174.644 174.600 -0.158 0.000 1.023 608 S CA -0.054 58.043 58.200 -0.172 0.000 1.012 608 S CB 0.175 63.291 63.200 -0.141 0.000 0.942 608 S HN 1.159 nan 8.310 nan 0.000 0.531 609 G N 1.215 109.897 108.800 -0.197 0.000 2.339 609 G HA2 0.327 4.292 3.960 0.009 0.000 0.381 609 G HA3 0.327 4.292 3.960 0.009 0.000 0.381 609 G C -0.907 174.108 174.900 0.192 0.000 1.400 609 G CA -0.327 44.838 45.100 0.109 0.000 1.002 609 G HN 0.455 nan 8.290 nan 0.000 0.633 610 T N -1.932 112.837 114.554 0.357 0.000 2.900 610 T HA 0.934 5.289 4.350 0.009 0.000 0.295 610 T C 0.296 175.209 174.700 0.356 0.000 1.044 610 T CA 0.228 62.561 62.100 0.388 0.000 0.995 610 T CB 2.099 71.243 68.868 0.460 0.000 1.072 610 T HN 2.160 nan 8.240 nan 0.000 0.473 611 G N 0.542 109.534 108.800 0.321 0.000 2.798 611 G HA2 0.793 4.758 3.960 0.009 0.000 0.286 611 G HA3 0.793 4.758 3.960 0.009 0.000 0.286 611 G C -1.591 173.246 174.900 -0.104 0.000 1.389 611 G CA -1.088 44.128 45.100 0.194 0.000 0.894 611 G HN 0.897 nan 8.290 nan 0.000 0.488 612 I N -0.362 119.856 120.570 -0.588 0.000 2.865 612 I HA 0.499 4.674 4.170 0.009 0.000 0.302 612 I C -0.597 175.224 176.117 -0.493 0.000 1.140 612 I CA -0.971 60.074 61.300 -0.424 0.000 1.021 612 I CB 2.805 40.531 38.000 -0.457 0.000 1.233 612 I HN 0.358 nan 8.210 nan 0.000 0.427 613 R N 3.850 124.260 120.500 -0.151 0.000 2.670 613 R HA 0.615 4.961 4.340 0.009 0.000 0.289 613 R C -1.279 175.051 176.300 0.051 0.000 0.965 613 R CA -0.904 55.190 56.100 -0.011 0.000 0.899 613 R CB 2.413 32.781 30.300 0.113 0.000 1.173 613 R HN 0.648 nan 8.270 nan 0.000 0.456 614 E N 1.318 121.589 120.200 0.119 0.000 2.393 614 E HA 0.516 4.872 4.350 0.009 0.000 0.273 614 E C -1.432 175.368 176.600 0.332 0.000 0.918 614 E CA -0.993 55.547 56.400 0.233 0.000 0.773 614 E CB 2.884 32.730 29.700 0.242 0.000 1.275 614 E HN 0.410 nan 8.360 nan 0.000 0.451 615 D N 0.339 120.993 120.400 0.423 0.000 2.769 615 D HA 0.101 4.747 4.640 0.009 0.000 0.219 615 D C -0.432 176.009 176.300 0.235 0.000 1.245 615 D CA -0.500 53.700 54.000 0.334 0.000 0.801 615 D CB 2.243 43.173 40.800 0.216 0.000 1.598 615 D HN 0.474 nan 8.370 nan 0.000 0.485 616 K N 0.193 120.574 120.400 -0.033 0.000 2.366 616 K HA 0.066 4.391 4.320 0.009 0.000 0.198 616 K C 1.193 177.854 176.600 0.102 0.000 1.044 616 K CA 0.876 57.050 56.287 -0.189 0.000 0.973 616 K CB 0.398 32.666 32.500 -0.386 0.000 0.767 616 K HN 0.109 nan 8.250 nan 0.000 0.475 617 S N -1.216 114.579 115.700 0.159 0.000 3.334 617 S HA 0.215 4.690 4.470 0.009 0.000 0.224 617 S C -0.643 173.998 174.600 0.069 0.000 0.959 617 S CA -0.274 58.006 58.200 0.133 0.000 0.815 617 S CB 1.158 64.392 63.200 0.058 0.000 0.861 617 S HN -0.126 nan 8.310 nan 0.000 0.596 618 V N 2.789 122.733 119.914 0.051 0.000 2.567 618 V HA 0.449 4.574 4.120 0.009 0.000 0.298 618 V C -1.095 175.023 176.094 0.040 0.000 1.047 618 V CA -0.452 61.843 62.300 -0.007 0.000 0.880 618 V CB 1.510 33.322 31.823 -0.019 0.000 1.009 618 V HN 0.409 nan 8.190 nan 0.000 0.429 619 I N 4.301 124.896 120.570 0.040 0.000 2.366 619 I HA 0.077 4.252 4.170 0.009 0.000 0.302 619 I C 1.246 177.388 176.117 0.042 0.000 1.194 619 I CA 0.378 61.723 61.300 0.074 0.000 1.667 619 I CB 0.134 38.190 38.000 0.094 0.000 1.501 619 I HN 0.776 nan 8.210 nan 0.000 0.776 620 T N 1.272 115.854 114.554 0.045 0.000 2.919 620 T HA 0.282 4.638 4.350 0.009 0.000 0.302 620 T C 1.039 175.787 174.700 0.079 0.000 1.031 620 T CA -0.244 61.883 62.100 0.044 0.000 1.127 620 T CB 1.499 70.392 68.868 0.042 0.000 0.952 620 T HN 0.620 nan 8.240 nan 0.000 0.540 621 G N 2.285 111.136 108.800 0.084 0.000 3.596 621 G HA2 0.334 4.300 3.960 0.009 0.000 0.274 621 G HA3 0.334 4.300 3.960 0.009 0.000 0.274 621 G C 0.958 175.939 174.900 0.135 0.000 1.007 621 G CA 0.136 45.312 45.100 0.126 0.000 0.825 621 G HN 0.675 nan 8.290 nan 0.000 0.508 622 V N 1.470 121.443 119.914 0.098 0.000 2.220 622 V HA -0.107 4.019 4.120 0.009 0.000 0.242 622 V C 1.380 177.546 176.094 0.121 0.000 1.041 622 V CA 1.907 64.261 62.300 0.091 0.000 0.990 622 V CB -0.400 31.452 31.823 0.049 0.000 0.634 622 V HN 0.232 nan 8.190 nan 0.000 0.452 623 D N 0.241 120.701 120.400 0.100 0.000 2.889 623 D HA 0.319 4.965 4.640 0.009 0.000 0.243 623 D C -0.059 176.325 176.300 0.141 0.000 1.270 623 D CA 0.235 54.301 54.000 0.110 0.000 0.838 623 D CB 0.321 41.160 40.800 0.066 0.000 1.040 623 D HN 0.208 nan 8.370 nan 0.000 0.480 624 S N 0.814 116.619 115.700 0.175 0.000 2.532 624 S HA 0.565 5.040 4.470 0.009 0.000 0.301 624 S C -2.473 172.258 174.600 0.218 0.000 1.083 624 S CA -1.463 56.847 58.200 0.183 0.000 1.025 624 S CB 1.454 64.754 63.200 0.167 0.000 1.056 624 S HN -0.014 nan 8.310 nan 0.000 0.494 625 P HA 0.198 nan 4.420 nan 0.000 0.271 625 P C -0.779 176.634 177.300 0.187 0.000 1.226 625 P CA -0.209 63.005 63.100 0.190 0.000 0.765 625 P CB 0.011 31.803 31.700 0.153 0.000 0.835 626 F N 3.070 123.046 119.950 0.043 0.000 2.418 626 F HA 0.458 4.990 4.527 0.008 0.000 0.341 626 F C -0.021 175.758 175.800 -0.034 0.000 1.120 626 F CA -0.035 57.978 58.000 0.022 0.000 1.232 626 F CB 0.701 39.704 39.000 0.004 0.000 1.175 626 F HN 0.386 nan 8.300 nan 0.000 0.569 627 A N 4.523 126.976 122.820 -0.611 0.000 2.356 627 A HA 0.766 5.092 4.320 0.009 0.000 0.310 627 A C -0.875 176.480 177.584 -0.382 0.000 1.075 627 A CA -0.458 51.385 52.037 -0.323 0.000 0.746 627 A CB 0.681 19.660 19.000 -0.034 0.000 1.221 627 A HN 1.185 nan 8.150 nan 0.000 0.443 628 A N 1.522 124.248 122.820 -0.158 0.000 2.477 628 A HA 0.540 4.866 4.320 0.009 0.000 0.246 628 A C -0.113 177.584 177.584 0.190 0.000 1.078 628 A CA -0.023 52.029 52.037 0.027 0.000 0.770 628 A CB 0.039 19.000 19.000 -0.065 0.000 1.011 628 A HN 1.192 nan 8.150 nan 0.000 0.494 629 V N 4.627 124.668 119.914 0.212 0.000 2.448 629 V HA 0.496 4.621 4.120 0.009 0.000 0.295 629 V C -0.162 176.104 176.094 0.288 0.000 1.025 629 V CA -0.748 61.707 62.300 0.258 0.000 0.859 629 V CB 1.373 33.316 31.823 0.200 0.000 0.988 629 V HN 0.934 nan 8.190 nan 0.000 0.431 630 R N 4.648 125.349 120.500 0.336 0.000 2.599 630 R HA 0.650 4.995 4.340 0.009 0.000 0.295 630 R C -1.077 175.357 176.300 0.224 0.000 0.963 630 R CA -0.678 55.587 56.100 0.276 0.000 0.883 630 R CB 2.417 32.915 30.300 0.329 0.000 1.171 630 R HN 0.607 nan 8.270 nan 0.000 0.450 631 I N 1.608 122.270 120.570 0.153 0.000 2.336 631 I HA 0.322 4.498 4.170 0.009 0.000 0.292 631 I C 0.494 176.676 176.117 0.108 0.000 0.991 631 I CA -0.641 60.737 61.300 0.130 0.000 1.227 631 I CB 1.291 39.346 38.000 0.091 0.000 1.366 631 I HN 0.205 nan 8.210 nan 0.000 0.466 632 K N 5.045 125.519 120.400 0.123 0.000 2.276 632 K HA 0.324 4.650 4.320 0.009 0.000 0.283 632 K C 0.208 176.855 176.600 0.080 0.000 1.044 632 K CA -0.359 55.994 56.287 0.111 0.000 0.944 632 K CB 0.844 33.440 32.500 0.160 0.000 1.012 632 K HN 0.797 nan 8.250 nan 0.000 0.472 645 I N 0.744 121.218 120.570 -0.159 0.000 4.082 645 I HA 0.242 4.418 4.170 0.009 0.000 0.337 645 I C 0.262 176.316 176.117 -0.105 0.000 1.352 645 I CA 0.024 61.258 61.300 -0.109 0.000 1.097 645 I CB 0.524 38.481 38.000 -0.073 0.000 1.048 645 I HN 0.063 nan 8.210 nan 0.000 0.393 646 D N 0.569 120.880 120.400 -0.147 0.000 2.599 646 D HA 0.168 4.814 4.640 0.009 0.000 0.249 646 D C 0.167 176.353 176.300 -0.191 0.000 1.313 646 D CA 0.165 54.081 54.000 -0.140 0.000 0.815 646 D CB 0.668 41.402 40.800 -0.111 0.000 1.077 646 D HN -0.149 nan 8.370 nan 0.000 0.492 647 K N 0.338 120.589 120.400 -0.248 0.000 2.267 647 K HA 0.604 4.930 4.320 0.009 0.000 0.246 647 K C -0.143 176.375 176.600 -0.138 0.000 0.954 647 K CA -0.442 55.679 56.287 -0.278 0.000 0.824 647 K CB 1.960 34.080 32.500 -0.634 0.000 1.167 647 K HN 0.016 nan 8.250 nan 0.000 0.431 648 M N 0.152 119.750 119.600 -0.002 0.000 2.872 648 M HA 0.429 4.914 4.480 0.009 0.000 0.290 648 M C 1.084 177.469 176.300 0.143 0.000 1.180 648 M CA -0.609 54.698 55.300 0.012 0.000 0.839 648 M CB 1.194 33.765 32.600 -0.049 0.000 1.667 648 M HN 0.630 nan 8.290 nan 0.000 0.512 649 A N -0.507 122.303 122.820 -0.016 0.000 2.044 649 A HA 0.060 4.385 4.320 0.009 0.000 0.213 649 A C 1.685 178.931 177.584 -0.563 0.000 1.169 649 A CA 0.673 52.592 52.037 -0.196 0.000 0.724 649 A CB -0.417 18.383 19.000 -0.334 0.000 0.840 649 A HN 0.897 nan 8.150 nan 0.000 0.463 650 E N 1.154 120.954 120.200 -0.668 0.000 2.219 650 E HA -0.194 4.162 4.350 0.009 0.000 0.198 650 E C 0.977 177.514 176.600 -0.105 0.000 0.998 650 E CA 1.471 57.551 56.400 -0.532 0.000 0.818 650 E CB -0.194 29.587 29.700 0.135 0.000 0.741 650 E HN 0.528 nan 8.360 nan 0.000 0.477 651 D N 0.331 120.745 120.400 0.024 0.000 2.310 651 D HA -0.081 4.564 4.640 0.009 0.000 0.212 651 D C 0.887 177.143 176.300 -0.074 0.000 0.965 651 D CA 0.435 54.461 54.000 0.043 0.000 0.879 651 D CB -0.104 40.764 40.800 0.112 0.000 0.921 651 D HN 0.351 nan 8.370 nan 0.000 0.510 652 E N 0.000 120.169 120.200 -0.052 0.000 2.725 652 E HA 0.000 4.355 4.350 0.009 0.000 0.291 652 E CA 0.000 56.433 56.400 0.055 0.000 0.976 652 E CB 0.000 29.765 29.700 0.109 0.000 0.812 652 E HN 0.000 nan 8.360 nan 0.000 0.440