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 2ewa_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIXXXXXLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXX XXXXXXXXXX TRWYRAPEIM LNXMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPLD 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.348 176.300 0.079 0.000 0.893 5 R CA 0.000 56.161 56.100 0.102 0.000 0.921 5 R CB 0.000 30.367 30.300 0.111 0.000 0.687 6 P HA 0.466 nan 4.420 nan 0.000 0.297 6 P C -0.850 176.455 177.300 0.008 0.000 1.303 6 P CA -0.470 62.585 63.100 -0.075 0.000 0.753 6 P CB 0.693 32.218 31.700 -0.291 0.000 1.281 7 T N 0.352 114.864 114.554 -0.069 0.000 2.770 7 T HA 0.486 5.255 4.350 0.699 0.000 0.283 7 T C -0.464 174.247 174.700 0.018 0.000 0.988 7 T CA -0.148 61.999 62.100 0.079 0.000 0.957 7 T CB -0.044 68.862 68.868 0.063 0.000 0.930 7 T HN 0.062 nan 8.240 nan 0.000 0.443 8 F N 2.594 122.552 119.950 0.013 0.000 2.380 8 F HA 0.642 5.587 4.527 0.697 0.000 0.321 8 F C 0.081 175.940 175.800 0.098 0.000 1.103 8 F CA -1.159 56.831 58.000 -0.015 0.000 1.067 8 F CB 0.740 39.704 39.000 -0.060 0.000 1.265 8 F HN 0.570 nan 8.300 nan 0.000 0.517 9 Y N -1.286 119.132 120.300 0.196 0.000 2.479 9 Y HA 0.726 5.696 4.550 0.700 0.000 0.338 9 Y C -0.975 175.019 175.900 0.157 0.000 1.055 9 Y CA -1.798 56.383 58.100 0.135 0.000 1.023 9 Y CB 1.075 39.580 38.460 0.075 0.000 1.287 9 Y HN 0.525 nan 8.280 nan 0.000 0.447 10 R N 2.636 123.288 120.500 0.254 0.000 2.607 10 R HA 0.677 5.437 4.340 0.699 0.000 0.261 10 R C -1.187 175.270 176.300 0.261 0.000 1.051 10 R CA -1.004 55.214 56.100 0.197 0.000 1.110 10 R CB 1.540 31.939 30.300 0.165 0.000 1.158 10 R HN 0.948 nan 8.270 nan 0.000 0.543 11 Q N -0.199 119.737 119.800 0.227 0.000 2.766 11 Q HA 0.150 4.909 4.340 0.699 0.000 0.240 11 Q C -1.619 174.505 176.000 0.207 0.000 0.993 11 Q CA -0.813 55.114 55.803 0.206 0.000 1.006 11 Q CB 0.921 29.795 28.738 0.227 0.000 1.804 11 Q HN 0.298 nan 8.270 nan 0.000 0.464 12 E N 2.913 123.209 120.200 0.161 0.000 2.259 12 E HA 0.371 5.140 4.350 0.699 0.000 0.281 12 E C -0.740 175.941 176.600 0.134 0.000 1.037 12 E CA -0.210 56.290 56.400 0.167 0.000 0.854 12 E CB 1.107 30.877 29.700 0.117 0.000 1.051 12 E HN 0.506 nan 8.360 nan 0.000 0.409 13 L N 3.781 125.115 121.223 0.186 0.000 2.388 13 L HA 0.257 5.017 4.340 0.699 0.000 0.267 13 L C -0.159 176.793 176.870 0.136 0.000 0.995 13 L CA -0.605 54.284 54.840 0.081 0.000 0.864 13 L CB 0.595 42.559 42.059 -0.159 0.000 1.216 13 L HN 0.405 nan 8.230 nan 0.000 0.430 14 N N 4.439 123.188 118.700 0.081 0.000 2.642 14 N HA -0.215 4.944 4.740 0.699 0.000 0.269 14 N C 0.555 176.116 175.510 0.085 0.000 1.073 14 N CA 1.056 54.150 53.050 0.072 0.000 0.748 14 N CB -0.428 38.097 38.487 0.064 0.000 0.894 14 N HN 0.795 nan 8.380 nan 0.000 0.548 15 K N -3.445 117.001 120.400 0.077 0.000 3.564 15 K HA -0.231 4.509 4.320 0.699 0.000 0.278 15 K C -0.026 176.622 176.600 0.080 0.000 1.048 15 K CA 2.095 58.420 56.287 0.062 0.000 1.109 15 K CB -1.220 31.301 32.500 0.034 0.000 1.405 15 K HN 0.502 nan 8.250 nan 0.000 0.452 16 T N 1.376 116.013 114.554 0.138 0.000 2.856 16 T HA 0.501 5.270 4.350 0.699 0.000 0.292 16 T C 0.189 175.064 174.700 0.293 0.000 0.980 16 T CA -0.513 61.687 62.100 0.167 0.000 1.091 16 T CB 1.513 70.538 68.868 0.262 0.000 0.936 16 T HN 0.231 nan 8.240 nan 0.000 0.503 17 I N 2.567 123.233 120.570 0.159 0.000 2.428 17 I HA 0.585 5.174 4.170 0.699 0.000 0.296 17 I C -1.467 174.785 176.117 0.225 0.000 0.985 17 I CA -0.873 60.568 61.300 0.234 0.000 1.260 17 I CB 0.881 38.953 38.000 0.119 0.000 1.389 17 I HN 0.626 nan 8.210 nan 0.000 0.484 18 W N 5.421 126.805 121.300 0.140 0.000 2.915 18 W HA 0.469 5.548 4.660 0.698 0.000 0.337 18 W C -0.783 175.794 176.519 0.096 0.000 1.102 18 W CA -0.558 56.909 57.345 0.204 0.000 1.224 18 W CB 1.261 30.817 29.460 0.160 0.000 1.416 18 W HN 0.366 nan 8.180 nan 0.000 0.503 19 E N 2.458 122.811 120.200 0.255 0.000 2.914 19 E HA 0.406 5.175 4.350 0.699 0.000 0.246 19 E C -1.151 175.464 176.600 0.025 0.000 1.146 19 E CA -0.350 56.112 56.400 0.103 0.000 0.803 19 E CB 0.701 30.490 29.700 0.148 0.000 1.409 19 E HN 0.348 nan 8.360 nan 0.000 0.392 20 V N 0.601 120.399 119.914 -0.193 0.000 2.966 20 V HA 0.753 5.292 4.120 0.699 0.000 0.317 20 V C -2.559 173.157 176.094 -0.629 0.000 1.070 20 V CA -2.631 59.452 62.300 -0.362 0.000 1.008 20 V CB 1.253 32.959 31.823 -0.194 0.000 1.070 20 V HN 0.359 nan 8.190 nan 0.000 0.457 21 P HA 0.161 nan 4.420 nan 0.000 0.272 21 P C 0.815 177.907 177.300 -0.347 0.000 1.230 21 P CA -0.058 62.459 63.100 -0.971 0.000 0.788 21 P CB 0.438 31.519 31.700 -1.032 0.000 0.949 22 E N 3.794 123.869 120.200 -0.209 0.000 2.097 22 E HA -0.310 4.459 4.350 0.699 0.000 0.196 22 E C 1.549 178.100 176.600 -0.080 0.000 1.000 22 E CA 1.280 57.684 56.400 0.008 0.000 0.804 22 E CB -0.685 28.986 29.700 -0.048 0.000 0.740 22 E HN 0.439 nan 8.360 nan 0.000 0.454 23 R N 0.593 120.909 120.500 -0.306 0.000 2.185 23 R HA -0.162 4.597 4.340 0.699 0.000 0.247 23 R C 0.075 176.113 176.300 -0.437 0.000 1.159 23 R CA 1.095 56.936 56.100 -0.432 0.000 0.988 23 R CB -0.782 29.122 30.300 -0.660 0.000 0.871 23 R HN 0.185 nan 8.270 nan 0.000 0.458 24 Y N 1.724 122.014 120.300 -0.018 0.000 2.341 24 Y HA 0.361 5.330 4.550 0.698 0.000 0.340 24 Y C 0.351 176.363 175.900 0.186 0.000 0.997 24 Y CA -0.749 57.379 58.100 0.047 0.000 1.149 24 Y CB 1.082 39.548 38.460 0.010 0.000 1.171 24 Y HN 0.013 nan 8.280 nan 0.000 0.494 25 Q N 1.301 121.294 119.800 0.322 0.000 2.496 25 Q HA 0.355 5.114 4.340 0.699 0.000 0.286 25 Q C -0.331 175.806 176.000 0.227 0.000 1.103 25 Q CA -0.981 54.981 55.803 0.265 0.000 0.813 25 Q CB 1.785 30.635 28.738 0.186 0.000 1.444 25 Q HN 0.721 nan 8.270 nan 0.000 0.443 26 N N 0.398 119.181 118.700 0.138 0.000 2.738 26 N HA -0.177 4.982 4.740 0.699 0.000 0.249 26 N C -0.650 174.897 175.510 0.062 0.000 1.047 26 N CA 0.429 53.528 53.050 0.080 0.000 0.707 26 N CB -1.252 37.274 38.487 0.065 0.000 0.937 26 N HN 0.480 nan 8.380 nan 0.000 0.545 27 L N 0.481 121.734 121.223 0.050 0.000 2.534 27 L HA 0.066 4.826 4.340 0.699 0.000 0.271 27 L C 0.976 177.781 176.870 -0.109 0.000 1.178 27 L CA 0.699 55.498 54.840 -0.069 0.000 0.907 27 L CB 0.571 42.522 42.059 -0.181 0.000 1.164 27 L HN 0.192 nan 8.230 nan 0.000 0.482 28 S N 5.682 121.316 115.700 -0.110 0.000 2.707 28 S HA 0.461 5.350 4.470 0.699 0.000 0.312 28 S C -2.461 172.076 174.600 -0.104 0.000 1.116 28 S CA -1.463 56.686 58.200 -0.086 0.000 1.078 28 S CB 1.609 64.790 63.200 -0.032 0.000 0.997 28 S HN 0.267 nan 8.310 nan 0.000 0.477 29 P HA 0.005 nan 4.420 nan 0.000 0.256 29 P C 0.353 177.648 177.300 -0.009 0.000 1.173 29 P CA 0.112 63.170 63.100 -0.071 0.000 0.768 29 P CB 0.608 32.285 31.700 -0.039 0.000 0.758 30 V N 2.775 122.701 119.914 0.020 0.000 3.590 30 V HA 0.368 4.907 4.120 0.699 0.000 0.265 30 V C 1.137 177.273 176.094 0.070 0.000 1.239 30 V CA 1.172 63.496 62.300 0.040 0.000 1.117 30 V CB -0.452 31.398 31.823 0.044 0.000 0.818 30 V HN 0.844 nan 8.190 nan 0.000 0.451 31 G N -1.098 107.765 108.800 0.105 0.000 2.324 31 G HA2 0.467 4.847 3.960 0.699 0.000 0.293 31 G HA3 0.467 4.847 3.960 0.699 0.000 0.293 31 G C -1.200 173.818 174.900 0.197 0.000 1.297 31 G CA 0.357 45.542 45.100 0.141 0.000 0.853 31 G HN 0.218 nan 8.290 nan 0.000 0.535 32 S N -2.079 113.736 115.700 0.192 0.000 2.595 32 S HA 0.931 5.820 4.470 0.699 0.000 0.270 32 S C -0.175 174.412 174.600 -0.021 0.000 1.145 32 S CA 0.852 59.084 58.200 0.053 0.000 0.825 32 S CB 1.256 64.471 63.200 0.026 0.000 1.107 32 S HN 2.619 nan 8.310 nan 0.000 0.461 33 G N 0.410 108.952 108.800 -0.430 0.000 2.428 33 G HA2 0.613 4.992 3.960 0.699 0.000 0.304 33 G HA3 0.613 4.992 3.960 0.699 0.000 0.304 33 G C 0.577 175.244 174.900 -0.387 0.000 1.303 33 G CA 0.221 45.173 45.100 -0.246 0.000 0.825 33 G HN 1.341 nan 8.290 nan 0.000 0.484 34 A N -0.981 121.761 122.820 -0.130 0.000 2.019 34 A HA 0.064 4.804 4.320 0.699 0.000 0.219 34 A C 2.060 179.548 177.584 -0.160 0.000 1.164 34 A CA 2.532 54.506 52.037 -0.105 0.000 0.644 34 A CB -1.010 17.985 19.000 -0.009 0.000 0.805 34 A HN 1.433 nan 8.150 nan 0.000 0.449 35 Y N -2.071 118.174 120.300 -0.092 0.000 2.293 35 Y HA 0.334 5.303 4.550 0.699 0.000 0.291 35 Y C 1.331 177.131 175.900 -0.166 0.000 1.137 35 Y CA 0.520 58.533 58.100 -0.144 0.000 1.202 35 Y CB -0.549 37.835 38.460 -0.127 0.000 0.990 35 Y HN 0.478 nan 8.280 nan 0.000 0.537 36 G N -0.171 107.946 108.800 -1.139 0.000 1.930 36 G HA2 0.285 4.665 3.960 0.699 0.000 0.054 36 G HA3 0.285 4.665 3.960 0.699 0.000 0.054 36 G C -0.722 173.636 174.900 -0.903 0.000 0.902 36 G CA -0.155 44.488 45.100 -0.761 0.000 1.168 36 G HN 0.979 nan 8.290 nan 0.000 0.383 37 S N -1.727 113.764 115.700 -0.350 0.000 2.597 37 S HA 0.651 5.541 4.470 0.699 0.000 0.274 37 S C -1.581 173.352 174.600 0.555 0.000 1.132 37 S CA -0.152 58.153 58.200 0.175 0.000 0.835 37 S CB 1.833 65.223 63.200 0.317 0.000 1.092 37 S HN 1.581 nan 8.310 nan 0.000 0.457 38 V N 0.672 120.910 119.914 0.539 0.000 2.540 38 V HA 0.622 5.161 4.120 0.699 0.000 0.302 38 V C -0.522 175.721 176.094 0.249 0.000 1.035 38 V CA -0.488 62.068 62.300 0.428 0.000 0.873 38 V CB 1.289 33.252 31.823 0.234 0.000 0.992 38 V HN 1.182 nan 8.190 nan 0.000 0.428 39 C N 3.880 123.252 119.300 0.119 0.000 2.417 39 C HA 0.839 5.718 4.460 0.699 0.000 0.324 39 C C 0.799 175.752 174.990 -0.061 0.000 1.240 39 C CA -0.765 58.148 59.018 -0.175 0.000 1.632 39 C CB 1.168 28.481 27.740 -0.712 0.000 2.241 39 C HN 1.013 nan 8.230 nan 0.000 0.499 40 A N 2.491 125.284 122.820 -0.044 0.000 2.371 40 A HA 0.827 5.566 4.320 0.699 0.000 0.257 40 A C 0.081 177.677 177.584 0.020 0.000 1.089 40 A CA 0.271 52.314 52.037 0.010 0.000 0.794 40 A CB 0.356 19.369 19.000 0.020 0.000 1.029 40 A HN 1.580 nan 8.150 nan 0.000 0.488 41 A N 0.572 123.440 122.820 0.080 0.000 2.599 41 A HA 0.680 5.419 4.320 0.699 0.000 0.290 41 A C -1.478 176.252 177.584 0.242 0.000 1.101 41 A CA -0.455 51.669 52.037 0.146 0.000 0.674 41 A CB 0.721 19.802 19.000 0.136 0.000 1.277 41 A HN 1.563 nan 8.150 nan 0.000 0.419 42 F N 1.368 121.395 119.950 0.128 0.000 2.449 42 F HA 0.522 5.470 4.527 0.701 0.000 0.342 42 F C -0.422 175.473 175.800 0.158 0.000 1.127 42 F CA -0.800 57.270 58.000 0.117 0.000 0.975 42 F CB 1.408 40.447 39.000 0.066 0.000 1.146 42 F HN 0.523 nan 8.300 nan 0.000 0.444 43 D N 4.321 124.441 120.400 -0.467 0.000 2.393 43 D HA 0.061 5.120 4.640 0.699 0.000 0.232 43 D C 1.368 177.213 176.300 -0.758 0.000 1.192 43 D CA 0.260 54.034 54.000 -0.377 0.000 0.882 43 D CB 1.240 41.961 40.800 -0.131 0.000 1.038 43 D HN 0.745 nan 8.370 nan 0.000 0.499 44 T N 1.360 115.617 114.554 -0.495 0.000 2.881 44 T HA -0.165 4.604 4.350 0.699 0.000 0.270 44 T C 1.625 176.197 174.700 -0.214 0.000 1.068 44 T CA 0.948 62.886 62.100 -0.269 0.000 1.131 44 T CB 0.050 68.889 68.868 -0.047 0.000 0.871 44 T HN 0.299 nan 8.240 nan 0.000 0.479 45 K N 0.910 121.164 120.400 -0.243 0.000 2.057 45 K HA -0.046 4.693 4.320 0.699 0.000 0.206 45 K C 2.745 179.271 176.600 -0.123 0.000 1.050 45 K CA 1.836 58.026 56.287 -0.161 0.000 0.935 45 K CB -0.228 32.172 32.500 -0.167 0.000 0.715 45 K HN 0.668 nan 8.250 nan 0.000 0.439 46 T N -4.138 110.324 114.554 -0.154 0.000 3.015 46 T HA 0.201 4.970 4.350 0.699 0.000 0.250 46 T C 1.455 176.091 174.700 -0.107 0.000 1.057 46 T CA 0.581 62.626 62.100 -0.092 0.000 1.066 46 T CB 0.744 69.588 68.868 -0.039 0.000 0.959 46 T HN 0.328 nan 8.240 nan 0.000 0.488 47 G N 1.224 109.861 108.800 -0.270 0.000 2.199 47 G HA2 -0.169 4.210 3.960 0.699 0.000 0.254 47 G HA3 -0.169 4.210 3.960 0.699 0.000 0.254 47 G C -0.162 174.657 174.900 -0.134 0.000 0.982 47 G CA 0.127 45.102 45.100 -0.208 0.000 0.632 47 G HN 0.517 nan 8.290 nan 0.000 0.529 48 L N 0.510 121.646 121.223 -0.144 0.000 2.421 48 L HA 0.589 5.348 4.340 0.699 0.000 0.263 48 L C 1.190 178.069 176.870 0.015 0.000 1.122 48 L CA -0.763 54.086 54.840 0.014 0.000 0.804 48 L CB 0.548 42.665 42.059 0.097 0.000 1.150 48 L HN 0.184 nan 8.230 nan 0.000 0.457 49 R N 0.817 121.403 120.500 0.143 0.000 2.308 49 R HA 0.569 5.329 4.340 0.699 0.000 0.305 49 R C -0.478 175.907 176.300 0.141 0.000 1.053 49 R CA -0.414 55.791 56.100 0.175 0.000 0.957 49 R CB 1.293 31.700 30.300 0.178 0.000 1.022 49 R HN 0.556 nan 8.270 nan 0.000 0.461 50 V N -0.962 119.025 119.914 0.121 0.000 3.126 50 V HA 0.917 5.456 4.120 0.699 0.000 0.314 50 V C -0.645 175.482 176.094 0.054 0.000 1.138 50 V CA -1.185 61.166 62.300 0.083 0.000 1.034 50 V CB 2.027 33.885 31.823 0.059 0.000 1.075 50 V HN 0.781 nan 8.190 nan 0.000 0.442 51 A N 1.577 124.413 122.820 0.027 0.000 2.303 51 A HA 0.830 5.570 4.320 0.699 0.000 0.320 51 A C -0.721 176.875 177.584 0.021 0.000 1.192 51 A CA -0.614 51.441 52.037 0.031 0.000 0.821 51 A CB 1.275 20.294 19.000 0.032 0.000 1.188 51 A HN 1.295 nan 8.150 nan 0.000 0.492 52 V N 3.090 123.048 119.914 0.074 0.000 2.384 52 V HA 0.429 4.969 4.120 0.699 0.000 0.287 52 V C 0.091 176.390 176.094 0.343 0.000 1.020 52 V CA -0.563 61.828 62.300 0.151 0.000 0.850 52 V CB 1.449 33.390 31.823 0.197 0.000 0.987 52 V HN 0.901 nan 8.190 nan 0.000 0.436 53 K N 4.710 125.225 120.400 0.192 0.000 2.274 53 K HA 0.496 5.235 4.320 0.699 0.000 0.262 53 K C -0.516 176.028 176.600 -0.093 0.000 0.961 53 K CA -0.699 55.680 56.287 0.154 0.000 0.833 53 K CB 1.311 33.845 32.500 0.057 0.000 1.102 53 K HN 0.635 nan 8.250 nan 0.000 0.436 54 K N 6.295 126.482 120.400 -0.355 0.000 2.234 54 K HA 0.254 4.994 4.320 0.699 0.000 0.277 54 K C -0.648 175.625 176.600 -0.545 0.000 1.038 54 K CA -0.586 55.192 56.287 -0.849 0.000 0.888 54 K CB 0.684 32.301 32.500 -1.471 0.000 1.091 54 K HN 0.617 nan 8.250 nan 0.000 0.467 55 L N 3.151 124.068 121.223 -0.510 0.000 2.397 55 L HA 0.143 4.903 4.340 0.699 0.000 0.271 55 L C 0.459 177.087 176.870 -0.403 0.000 1.148 55 L CA -0.385 54.241 54.840 -0.357 0.000 0.825 55 L CB 1.304 43.148 42.059 -0.357 0.000 1.117 55 L HN 0.724 nan 8.230 nan 0.000 0.456 56 S N 3.242 118.749 115.700 -0.322 0.000 2.442 56 S HA 0.432 5.321 4.470 0.699 0.000 0.297 56 S C 0.110 174.581 174.600 -0.215 0.000 1.131 56 S CA -0.861 57.166 58.200 -0.288 0.000 1.092 56 S CB 1.485 64.523 63.200 -0.270 0.000 0.998 56 S HN 0.615 nan 8.310 nan 0.000 0.478 57 R N 1.037 121.430 120.500 -0.179 0.000 3.205 57 R HA -0.099 4.661 4.340 0.699 0.000 0.249 57 R C -2.295 173.937 176.300 -0.112 0.000 0.937 57 R CA 0.528 56.580 56.100 -0.082 0.000 0.641 57 R CB -3.000 27.324 30.300 0.040 0.000 1.114 57 R HN 0.602 nan 8.270 nan 0.000 0.451 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 0.557 177.297 177.300 -0.934 0.000 1.148 58 P CA 1.353 63.960 63.100 -0.821 0.000 0.822 58 P CB 0.064 31.012 31.700 -1.254 0.000 0.784 59 F N -1.748 118.179 119.950 -0.039 0.000 2.841 59 F HA 0.341 5.284 4.527 0.694 0.000 0.358 59 F C 1.880 177.671 175.800 -0.014 0.000 1.261 59 F CA -0.498 57.495 58.000 -0.012 0.000 1.233 59 F CB -0.396 38.562 39.000 -0.070 0.000 1.008 59 F HN -0.166 nan 8.300 nan 0.000 0.507 60 Q N 1.399 121.236 119.800 0.063 0.000 2.170 60 Q HA -0.076 4.683 4.340 0.699 0.000 0.203 60 Q C 0.656 176.604 176.000 -0.087 0.000 0.976 60 Q CA 1.421 57.192 55.803 -0.053 0.000 0.858 60 Q CB 0.365 28.992 28.738 -0.185 0.000 0.907 60 Q HN 0.481 nan 8.270 nan 0.000 0.433 61 S N -2.651 113.004 115.700 -0.074 0.000 2.656 61 S HA 0.317 5.206 4.470 0.699 0.000 0.273 61 S C 0.654 175.298 174.600 0.074 0.000 1.168 61 S CA -0.819 57.359 58.200 -0.037 0.000 0.817 61 S CB 0.090 63.204 63.200 -0.144 0.000 1.146 61 S HN 0.207 nan 8.310 nan 0.000 0.475 62 I N 0.444 121.072 120.570 0.096 0.000 2.208 62 I HA -0.135 4.454 4.170 0.699 0.000 0.245 62 I C 1.885 178.045 176.117 0.072 0.000 1.097 62 I CA 1.281 62.684 61.300 0.172 0.000 1.363 62 I CB -0.406 37.712 38.000 0.196 0.000 1.051 62 I HN 0.534 nan 8.210 nan 0.000 0.413 63 I N 0.102 120.701 120.570 0.048 0.000 2.252 63 I HA -0.291 4.298 4.170 0.699 0.000 0.245 63 I C 2.508 178.648 176.117 0.038 0.000 1.102 63 I CA 1.690 63.000 61.300 0.017 0.000 1.385 63 I CB -0.827 37.204 38.000 0.052 0.000 1.064 63 I HN 0.216 nan 8.210 nan 0.000 0.414 64 H N -0.436 118.586 119.070 -0.079 0.000 2.321 64 H HA -0.132 4.843 4.556 0.700 0.000 0.300 64 H C 2.229 177.471 175.328 -0.143 0.000 1.087 64 H CA 1.089 57.067 56.048 -0.116 0.000 1.319 64 H CB 0.103 29.796 29.762 -0.115 0.000 1.379 64 H HN 0.357 nan 8.280 nan 0.000 0.501 65 A N 1.289 124.167 122.820 0.096 0.000 1.883 65 A HA -0.228 4.511 4.320 0.699 0.000 0.217 65 A C 2.250 179.812 177.584 -0.036 0.000 1.186 65 A CA 1.874 54.026 52.037 0.191 0.000 0.624 65 A CB -0.461 18.791 19.000 0.421 0.000 0.822 65 A HN 0.317 nan 8.150 nan 0.000 0.444 66 K N -0.656 119.496 120.400 -0.413 0.000 2.097 66 K HA -0.102 4.637 4.320 0.699 0.000 0.205 66 K C 2.290 178.701 176.600 -0.315 0.000 1.050 66 K CA 1.125 56.912 56.287 -0.834 0.000 0.938 66 K CB -0.143 31.718 32.500 -1.064 0.000 0.718 66 K HN 0.438 nan 8.250 nan 0.000 0.442 67 R N -0.347 120.036 120.500 -0.194 0.000 2.092 67 R HA -0.067 4.692 4.340 0.699 0.000 0.231 67 R C 2.231 178.455 176.300 -0.126 0.000 1.119 67 R CA 1.643 57.664 56.100 -0.132 0.000 0.970 67 R CB -0.319 29.889 30.300 -0.152 0.000 0.864 67 R HN 0.220 nan 8.270 nan 0.000 0.440 68 T N 0.414 114.882 114.554 -0.144 0.000 2.708 68 T HA -0.194 4.575 4.350 0.699 0.000 0.266 68 T C 1.458 176.153 174.700 -0.007 0.000 1.037 68 T CA 1.351 63.367 62.100 -0.141 0.000 1.146 68 T CB -0.401 68.290 68.868 -0.295 0.000 0.865 68 T HN 0.283 nan 8.240 nan 0.000 0.435 69 Y N 2.249 122.514 120.300 -0.060 0.000 2.181 69 Y HA -0.123 4.856 4.550 0.715 0.000 0.288 69 Y C 2.665 178.465 175.900 -0.167 0.000 1.146 69 Y CA 1.541 59.609 58.100 -0.052 0.000 1.164 69 Y CB -0.297 38.142 38.460 -0.035 0.000 0.982 69 Y HN -0.010 nan 8.280 nan 0.000 0.515 70 R N 0.459 120.867 120.500 -0.155 0.000 2.083 70 R HA -0.243 4.516 4.340 0.699 0.000 0.237 70 R C 2.361 178.591 176.300 -0.116 0.000 1.137 70 R CA 2.076 58.121 56.100 -0.092 0.000 0.951 70 R CB -0.479 29.902 30.300 0.136 0.000 0.851 70 R HN 0.583 nan 8.270 nan 0.000 0.434 71 E N 0.097 120.233 120.200 -0.107 0.000 2.051 71 E HA -0.217 4.553 4.350 0.699 0.000 0.192 71 E C 2.025 178.555 176.600 -0.116 0.000 0.991 71 E CA 1.195 57.536 56.400 -0.098 0.000 0.799 71 E CB -0.125 29.520 29.700 -0.092 0.000 0.748 71 E HN 0.289 nan 8.360 nan 0.000 0.449 72 L N 1.319 122.460 121.223 -0.136 0.000 2.017 72 L HA -0.164 4.595 4.340 0.699 0.000 0.208 72 L C 2.318 179.102 176.870 -0.143 0.000 1.073 72 L CA 1.704 56.470 54.840 -0.122 0.000 0.745 72 L CB -0.489 41.522 42.059 -0.079 0.000 0.894 72 L HN 0.053 nan 8.230 nan 0.000 0.432 73 R N -0.431 119.900 120.500 -0.282 0.000 2.091 73 R HA -0.124 4.635 4.340 0.699 0.000 0.238 73 R C 2.317 178.601 176.300 -0.026 0.000 1.136 73 R CA 1.728 57.698 56.100 -0.216 0.000 0.959 73 R CB -1.017 28.995 30.300 -0.480 0.000 0.856 73 R HN 0.429 nan 8.270 nan 0.000 0.437 74 L N 0.378 121.539 121.223 -0.102 0.000 1.994 74 L HA -0.177 4.583 4.340 0.699 0.000 0.208 74 L C 2.543 179.318 176.870 -0.159 0.000 1.071 74 L CA 1.168 55.855 54.840 -0.256 0.000 0.745 74 L CB -0.504 41.335 42.059 -0.366 0.000 0.892 74 L HN 0.133 nan 8.230 nan 0.000 0.431 75 L N -0.357 120.821 121.223 -0.075 0.000 2.042 75 L HA -0.264 4.495 4.340 0.699 0.000 0.210 75 L C 2.604 179.512 176.870 0.062 0.000 1.076 75 L CA 1.497 56.343 54.840 0.009 0.000 0.749 75 L CB -0.485 41.570 42.059 -0.006 0.000 0.893 75 L HN 0.230 nan 8.230 nan 0.000 0.432 76 K N -1.244 119.204 120.400 0.081 0.000 2.211 76 K HA -0.217 4.523 4.320 0.699 0.000 0.203 76 K C 1.995 178.699 176.600 0.173 0.000 1.050 76 K CA 1.207 57.602 56.287 0.181 0.000 0.945 76 K CB -0.172 32.450 32.500 0.203 0.000 0.732 76 K HN 0.321 nan 8.250 nan 0.000 0.451 77 H N -0.109 118.983 119.070 0.035 0.000 2.448 77 H HA 0.109 4.825 4.556 0.267 0.000 0.292 77 H C 0.160 175.530 175.328 0.070 0.000 1.035 77 H CA 0.396 56.461 56.048 0.030 0.000 1.349 77 H CB 0.326 30.031 29.762 -0.095 0.000 1.425 77 H HN -0.102 nan 8.280 nan 0.000 0.539 78 M N 1.947 121.607 119.600 0.100 0.000 2.307 78 M HA 0.096 4.995 4.480 0.699 0.000 0.346 78 M C -0.602 175.753 176.300 0.093 0.000 1.552 78 M CA 0.824 56.222 55.300 0.164 0.000 1.116 78 M CB 0.193 32.907 32.600 0.189 0.000 1.889 78 M HN 0.204 nan 8.290 nan 0.000 0.460 79 K N 3.245 123.683 120.400 0.063 0.000 2.827 79 K HA 0.318 5.057 4.320 0.699 0.000 0.186 79 K C -0.883 175.604 176.600 -0.188 0.000 1.093 79 K CA -0.362 55.912 56.287 -0.023 0.000 0.993 79 K CB 1.332 33.836 32.500 0.008 0.000 1.199 79 K HN 0.600 nan 8.250 nan 0.000 0.598 80 H N 0.741 119.578 119.070 -0.389 0.000 3.038 80 H HA 0.104 5.078 4.556 0.695 0.000 0.362 80 H C -0.024 175.145 175.328 -0.265 0.000 1.167 80 H CA -0.305 55.434 56.048 -0.517 0.000 1.197 80 H CB 1.835 30.920 29.762 -1.129 0.000 1.840 80 H HN 0.284 nan 8.280 nan 0.000 0.540 81 E N 2.098 122.029 120.200 -0.448 0.000 2.118 81 E HA -0.158 4.611 4.350 0.699 0.000 0.195 81 E C 0.461 177.019 176.600 -0.070 0.000 0.992 81 E CA 1.732 57.996 56.400 -0.226 0.000 0.804 81 E CB 0.051 29.590 29.700 -0.267 0.000 0.741 81 E HN 0.540 nan 8.360 nan 0.000 0.458 82 N N -0.407 118.360 118.700 0.113 0.000 2.295 82 N HA 0.135 5.294 4.740 0.699 0.000 0.221 82 N C -1.349 174.177 175.510 0.027 0.000 1.129 82 N CA -0.150 52.937 53.050 0.060 0.000 0.836 82 N CB 1.085 39.591 38.487 0.031 0.000 1.040 82 N HN -0.137 nan 8.380 nan 0.000 0.494 83 V N 0.990 120.937 119.914 0.055 0.000 2.760 83 V HA 0.268 4.808 4.120 0.699 0.000 0.309 83 V C 0.020 176.148 176.094 0.056 0.000 1.077 83 V CA -1.199 61.124 62.300 0.039 0.000 0.910 83 V CB 2.569 34.452 31.823 0.099 0.000 1.008 83 V HN 0.160 nan 8.190 nan 0.000 0.424 84 I N 3.078 123.675 120.570 0.044 0.000 2.845 84 I HA 0.348 4.937 4.170 0.699 0.000 0.296 84 I C 0.723 176.901 176.117 0.101 0.000 1.216 84 I CA 0.946 62.280 61.300 0.057 0.000 1.438 84 I CB 0.479 38.496 38.000 0.028 0.000 1.342 84 I HN 0.802 nan 8.210 nan 0.000 0.577 85 G N 6.943 115.790 108.800 0.079 0.000 2.481 85 G HA2 0.532 4.911 3.960 0.699 0.000 0.315 85 G HA3 0.532 4.911 3.960 0.699 0.000 0.315 85 G C -1.526 173.399 174.900 0.042 0.000 1.231 85 G CA -0.794 44.352 45.100 0.077 0.000 0.968 85 G HN 0.542 nan 8.290 nan 0.000 0.482 86 L N 1.699 122.967 121.223 0.075 0.000 2.261 86 L HA 0.401 5.160 4.340 0.699 0.000 0.289 86 L C 1.093 178.036 176.870 0.123 0.000 1.059 86 L CA -0.293 54.577 54.840 0.049 0.000 0.816 86 L CB 0.849 42.938 42.059 0.049 0.000 1.191 86 L HN 0.550 nan 8.230 nan 0.000 0.431 87 L N 2.623 123.851 121.223 0.007 0.000 2.270 87 L HA 0.197 4.957 4.340 0.699 0.000 0.210 87 L C -0.015 176.981 176.870 0.211 0.000 1.104 87 L CA 0.497 55.372 54.840 0.059 0.000 0.804 87 L CB 0.003 41.995 42.059 -0.111 0.000 0.937 87 L HN 0.657 nan 8.230 nan 0.000 0.450 88 D N -2.017 118.392 120.400 0.016 0.000 2.720 88 D HA 0.327 5.387 4.640 0.699 0.000 0.239 88 D C -1.690 174.396 176.300 -0.356 0.000 1.218 88 D CA -0.231 53.731 54.000 -0.064 0.000 0.748 88 D CB 2.269 43.232 40.800 0.272 0.000 1.387 88 D HN -0.288 nan 8.370 nan 0.000 0.438 89 V N 3.424 123.058 119.914 -0.468 0.000 2.668 89 V HA 0.895 5.434 4.120 0.699 0.000 0.304 89 V C -1.647 174.437 176.094 -0.017 0.000 1.071 89 V CA -0.423 61.662 62.300 -0.359 0.000 0.894 89 V CB 0.994 32.514 31.823 -0.506 0.000 1.008 89 V HN 0.552 nan 8.190 nan 0.000 0.425 90 F N 2.836 122.843 119.950 0.094 0.000 2.685 90 F HA 0.933 5.880 4.527 0.700 0.000 0.315 90 F C -0.781 175.236 175.800 0.361 0.000 1.126 90 F CA -0.608 57.520 58.000 0.213 0.000 0.950 90 F CB 1.772 40.909 39.000 0.228 0.000 1.360 90 F HN 0.560 nan 8.300 nan 0.000 0.469 91 T N 0.656 115.634 114.554 0.707 0.000 2.956 91 T HA 0.505 5.274 4.350 0.699 0.000 0.312 91 T C -2.576 172.363 174.700 0.399 0.000 1.151 91 T CA -1.590 60.883 62.100 0.621 0.000 1.024 91 T CB 1.965 71.199 68.868 0.610 0.000 1.140 91 T HN 0.456 nan 8.240 nan 0.000 0.473 92 P HA 0.185 nan 4.420 nan 0.000 0.221 92 P C 0.293 177.443 177.300 -0.250 0.000 1.150 92 P CA 0.359 63.114 63.100 -0.575 0.000 0.800 92 P CB -0.104 31.379 31.700 -0.361 0.000 0.787 93 A N 0.460 123.313 122.820 0.056 0.000 2.587 93 A HA -0.095 4.644 4.320 0.699 0.000 0.233 93 A C 1.216 178.865 177.584 0.107 0.000 1.049 93 A CA 0.619 52.726 52.037 0.118 0.000 0.754 93 A CB -0.080 19.093 19.000 0.289 0.000 0.977 93 A HN 0.157 nan 8.150 nan 0.000 0.509 94 R N 0.447 120.991 120.500 0.073 0.000 2.308 94 R HA 0.153 4.912 4.340 0.699 0.000 0.202 94 R C 0.228 176.595 176.300 0.112 0.000 0.898 94 R CA 0.865 57.015 56.100 0.083 0.000 1.046 94 R CB 0.159 30.485 30.300 0.043 0.000 1.026 94 R HN 0.888 nan 8.270 nan 0.000 0.512 95 S N -1.366 114.377 115.700 0.072 0.000 2.688 95 S HA 0.162 5.051 4.470 0.699 0.000 0.275 95 S C 0.237 174.637 174.600 -0.333 0.000 1.175 95 S CA -0.902 57.294 58.200 -0.007 0.000 0.818 95 S CB 1.003 64.190 63.200 -0.022 0.000 1.157 95 S HN -0.027 nan 8.310 nan 0.000 0.482 96 L N 1.362 122.245 121.223 -0.567 0.000 2.046 96 L HA 0.113 4.872 4.340 0.699 0.000 0.208 96 L C 2.214 178.896 176.870 -0.313 0.000 1.077 96 L CA 2.194 56.560 54.840 -0.789 0.000 0.747 96 L CB -1.309 40.436 42.059 -0.524 0.000 0.896 96 L HN 0.829 nan 8.230 nan 0.000 0.432 97 E N 0.254 120.344 120.200 -0.185 0.000 2.097 97 E HA -0.240 4.530 4.350 0.699 0.000 0.196 97 E C 2.116 178.672 176.600 -0.074 0.000 1.000 97 E CA 1.936 58.273 56.400 -0.105 0.000 0.804 97 E CB -0.293 29.365 29.700 -0.070 0.000 0.740 97 E HN 0.638 nan 8.360 nan 0.000 0.454 98 E N -0.578 119.590 120.200 -0.054 0.000 2.371 98 E HA -0.017 4.753 4.350 0.699 0.000 0.194 98 E C -0.084 176.543 176.600 0.044 0.000 1.012 98 E CA -0.376 56.019 56.400 -0.008 0.000 0.860 98 E CB -0.039 29.665 29.700 0.007 0.000 0.811 98 E HN 0.136 nan 8.360 nan 0.000 0.502 99 F N 2.357 122.202 119.950 -0.175 0.000 2.506 99 F HA -0.065 4.880 4.527 0.697 0.000 0.387 99 F C 0.799 176.559 175.800 -0.066 0.000 1.053 99 F CA 0.399 58.320 58.000 -0.131 0.000 1.083 99 F CB -0.028 38.768 39.000 -0.341 0.000 1.010 99 F HN -0.155 nan 8.300 nan 0.000 0.551 100 N N 2.132 120.701 118.700 -0.219 0.000 2.011 100 N HA 0.076 5.235 4.740 0.699 0.000 0.228 100 N C -1.427 174.015 175.510 -0.114 0.000 1.378 100 N CA -0.092 52.849 53.050 -0.182 0.000 0.852 100 N CB 0.496 38.944 38.487 -0.065 0.000 1.111 100 N HN 0.432 nan 8.380 nan 0.000 0.497 101 D N 0.107 120.451 120.400 -0.093 0.000 2.738 101 D HA 0.407 5.466 4.640 0.699 0.000 0.237 101 D C -1.120 175.173 176.300 -0.011 0.000 1.123 101 D CA -0.351 53.583 54.000 -0.110 0.000 0.856 101 D CB 2.931 43.700 40.800 -0.052 0.000 1.552 101 D HN -0.210 nan 8.370 nan 0.000 0.480 102 V N 2.442 122.213 119.914 -0.238 0.000 2.577 102 V HA 0.364 4.903 4.120 0.699 0.000 0.303 102 V C -1.265 174.551 176.094 -0.464 0.000 1.042 102 V CA -0.708 61.510 62.300 -0.136 0.000 0.872 102 V CB 1.395 33.178 31.823 -0.067 0.000 0.998 102 V HN 0.412 nan 8.190 nan 0.000 0.423 103 Y N 4.695 124.738 120.300 -0.428 0.000 2.364 103 Y HA 0.719 5.687 4.550 0.697 0.000 0.340 103 Y C -0.089 175.426 175.900 -0.642 0.000 0.975 103 Y CA -0.757 56.949 58.100 -0.656 0.000 1.089 103 Y CB 1.786 39.525 38.460 -1.200 0.000 1.192 103 Y HN 0.420 nan 8.280 nan 0.000 0.454 104 L N 4.109 125.172 121.223 -0.266 0.000 2.334 104 L HA 0.826 5.585 4.340 0.699 0.000 0.276 104 L C -0.933 175.843 176.870 -0.156 0.000 1.014 104 L CA -1.187 53.521 54.840 -0.221 0.000 0.815 104 L CB 1.720 43.683 42.059 -0.160 0.000 1.268 104 L HN 0.296 nan 8.230 nan 0.000 0.428 105 V N 1.106 120.929 119.914 -0.152 0.000 2.656 105 V HA 0.727 5.267 4.120 0.699 0.000 0.307 105 V C -0.198 175.835 176.094 -0.102 0.000 1.051 105 V CA -0.368 61.864 62.300 -0.114 0.000 0.893 105 V CB 2.046 33.800 31.823 -0.115 0.000 0.999 105 V HN 0.868 nan 8.190 nan 0.000 0.426 106 T N 1.143 115.640 114.554 -0.095 0.000 2.792 106 T HA 0.422 5.191 4.350 0.699 0.000 0.303 106 T C -0.992 173.643 174.700 -0.108 0.000 1.310 106 T CA -0.597 61.425 62.100 -0.130 0.000 1.007 106 T CB 1.252 70.086 68.868 -0.058 0.000 1.335 106 T HN 0.751 nan 8.240 nan 0.000 0.504 107 H N 1.729 120.815 119.070 0.027 0.000 2.928 107 H HA 0.178 5.153 4.556 0.699 0.000 0.338 107 H C 0.251 175.590 175.328 0.018 0.000 1.047 107 H CA -0.128 55.936 56.048 0.026 0.000 1.435 107 H CB 0.455 30.229 29.762 0.019 0.000 1.428 107 H HN 0.339 nan 8.280 nan 0.000 0.590 108 L N 4.045 125.358 121.223 0.149 0.000 2.455 108 L HA 0.039 4.798 4.340 0.699 0.000 0.272 108 L C -0.215 176.698 176.870 0.072 0.000 1.174 108 L CA 0.343 55.237 54.840 0.089 0.000 0.869 108 L CB 0.175 42.285 42.059 0.086 0.000 1.130 108 L HN 0.467 nan 8.230 nan 0.000 0.474 109 M N 4.149 123.774 119.600 0.041 0.000 2.364 109 M HA 0.322 5.222 4.480 0.699 0.000 0.334 109 M C 1.121 177.427 176.300 0.010 0.000 1.107 109 M CA -0.318 54.993 55.300 0.018 0.000 0.988 109 M CB 1.142 33.741 32.600 -0.001 0.000 1.673 109 M HN 0.732 nan 8.290 nan 0.000 0.441 110 G N 2.048 110.851 108.800 0.005 0.000 2.394 110 G HA2 0.267 4.646 3.960 0.699 0.000 0.215 110 G HA3 0.267 4.646 3.960 0.699 0.000 0.215 110 G C 0.380 175.278 174.900 -0.003 0.000 1.165 110 G CA 0.930 46.033 45.100 0.005 0.000 0.784 110 G HN 0.779 nan 8.290 nan 0.000 0.535 111 A N -0.484 122.327 122.820 -0.015 0.000 2.567 111 A HA 0.651 5.390 4.320 0.699 0.000 0.289 111 A C -1.717 175.845 177.584 -0.038 0.000 1.177 111 A CA -0.095 51.930 52.037 -0.020 0.000 0.694 111 A CB 1.265 20.256 19.000 -0.015 0.000 1.292 111 A HN 0.284 nan 8.150 nan 0.000 0.425 112 D N -1.399 118.976 120.400 -0.041 0.000 2.450 112 D HA 0.459 5.518 4.640 0.699 0.000 0.238 112 D C 0.389 176.653 176.300 -0.060 0.000 1.020 112 D CA -0.684 53.279 54.000 -0.062 0.000 1.010 112 D CB 0.693 41.452 40.800 -0.068 0.000 1.342 112 D HN 0.234 nan 8.370 nan 0.000 0.530 113 L N 0.653 121.828 121.223 -0.081 0.000 2.349 113 L HA -0.076 4.683 4.340 0.699 0.000 0.220 113 L C 1.393 178.239 176.870 -0.041 0.000 1.130 113 L CA 1.440 56.237 54.840 -0.071 0.000 0.791 113 L CB -1.026 40.971 42.059 -0.103 0.000 0.918 113 L HN 0.430 nan 8.230 nan 0.000 0.444 114 N N -0.412 118.266 118.700 -0.037 0.000 2.109 114 N HA -0.139 5.021 4.740 0.699 0.000 0.188 114 N C 1.491 177.006 175.510 0.009 0.000 1.034 114 N CA 1.190 54.239 53.050 -0.001 0.000 0.846 114 N CB -0.276 38.212 38.487 0.000 0.000 1.010 114 N HN 0.390 nan 8.380 nan 0.000 0.425 115 N N 1.174 119.874 118.700 -0.001 0.000 2.091 115 N HA -0.130 5.029 4.740 0.699 0.000 0.193 115 N C 1.089 176.606 175.510 0.011 0.000 1.021 115 N CA 0.799 53.852 53.050 0.006 0.000 0.862 115 N CB -0.170 38.316 38.487 -0.002 0.000 1.018 115 N HN 0.324 nan 8.380 nan 0.000 0.429 123 T N -3.232 111.357 114.554 0.059 0.000 2.860 123 T HA 0.094 4.863 4.350 0.699 0.000 0.299 123 T C 0.641 175.392 174.700 0.085 0.000 1.045 123 T CA -0.157 61.951 62.100 0.013 0.000 1.071 123 T CB 1.581 70.383 68.868 -0.110 0.000 0.985 123 T HN 0.728 nan 8.240 nan 0.000 0.537 124 D N -0.016 120.433 120.400 0.081 0.000 2.178 124 D HA -0.154 4.906 4.640 0.699 0.000 0.201 124 D C 1.645 178.031 176.300 0.144 0.000 0.980 124 D CA 1.370 55.451 54.000 0.135 0.000 0.842 124 D CB -0.249 40.626 40.800 0.125 0.000 0.948 124 D HN 0.809 nan 8.370 nan 0.000 0.472 125 D N -1.599 118.862 120.400 0.102 0.000 2.144 125 D HA -0.158 4.901 4.640 0.699 0.000 0.200 125 D C 1.783 178.252 176.300 0.282 0.000 0.978 125 D CA 1.164 55.251 54.000 0.146 0.000 0.833 125 D CB -0.077 40.773 40.800 0.084 0.000 0.961 125 D HN 0.428 nan 8.370 nan 0.000 0.470 126 H N -1.133 118.018 119.070 0.135 0.000 2.357 126 H HA -0.045 4.931 4.556 0.700 0.000 0.301 126 H C 2.151 177.576 175.328 0.161 0.000 1.082 126 H CA 0.874 57.015 56.048 0.156 0.000 1.342 126 H CB 0.385 30.215 29.762 0.113 0.000 1.389 126 H HN 0.053 nan 8.280 nan 0.000 0.511 127 V N 1.117 121.201 119.914 0.284 0.000 2.343 127 V HA -0.287 4.252 4.120 0.699 0.000 0.247 127 V C 2.202 178.476 176.094 0.300 0.000 1.051 127 V CA 1.725 64.171 62.300 0.243 0.000 1.036 127 V CB -0.475 31.492 31.823 0.241 0.000 0.654 127 V HN 0.482 nan 8.190 nan 0.000 0.451 128 Q N -1.154 118.811 119.800 0.275 0.000 2.061 128 Q HA -0.247 4.512 4.340 0.699 0.000 0.204 128 Q C 2.210 178.403 176.000 0.321 0.000 0.984 128 Q CA 2.183 58.127 55.803 0.235 0.000 0.846 128 Q CB -0.323 28.422 28.738 0.011 0.000 0.902 128 Q HN 0.625 nan 8.270 nan 0.000 0.421 129 F N 1.119 121.027 119.950 -0.070 0.000 2.146 129 F HA -0.127 4.820 4.527 0.701 0.000 0.298 129 F C 1.769 177.476 175.800 -0.155 0.000 1.096 129 F CA 1.123 58.880 58.000 -0.405 0.000 1.275 129 F CB -0.255 38.498 39.000 -0.412 0.000 1.008 129 F HN -0.036 nan 8.300 nan 0.000 0.480 130 L N -0.415 120.746 121.223 -0.103 0.000 2.027 130 L HA -0.240 4.520 4.340 0.699 0.000 0.206 130 L C 2.450 179.232 176.870 -0.148 0.000 1.074 130 L CA 0.785 55.500 54.840 -0.209 0.000 0.745 130 L CB -0.738 41.262 42.059 -0.099 0.000 0.898 130 L HN 0.074 nan 8.230 nan 0.000 0.433 131 I N -0.887 119.699 120.570 0.026 0.000 2.315 131 I HA -0.306 4.283 4.170 0.699 0.000 0.248 131 I C 2.521 178.534 176.117 -0.173 0.000 1.117 131 I CA 1.532 62.858 61.300 0.044 0.000 1.404 131 I CB -1.196 36.995 38.000 0.318 0.000 1.071 131 I HN 0.270 nan 8.210 nan 0.000 0.419 132 Y N 2.278 122.373 120.300 -0.343 0.000 2.128 132 Y HA -0.285 4.686 4.550 0.702 0.000 0.284 132 Y C 2.712 178.349 175.900 -0.439 0.000 1.154 132 Y CA 1.937 59.618 58.100 -0.697 0.000 1.149 132 Y CB -0.376 37.819 38.460 -0.443 0.000 0.976 132 Y HN 0.229 nan 8.280 nan 0.000 0.505 133 Q N -0.105 119.425 119.800 -0.450 0.000 2.119 133 Q HA -0.144 4.615 4.340 0.699 0.000 0.201 133 Q C 2.332 178.106 176.000 -0.376 0.000 0.972 133 Q CA 1.923 57.457 55.803 -0.450 0.000 0.847 133 Q CB -0.148 28.317 28.738 -0.456 0.000 0.903 133 Q HN 0.574 nan 8.270 nan 0.000 0.433 134 I N 0.540 120.914 120.570 -0.327 0.000 2.142 134 I HA -0.306 4.284 4.170 0.699 0.000 0.240 134 I C 2.166 178.111 176.117 -0.287 0.000 1.078 134 I CA 1.160 62.301 61.300 -0.266 0.000 1.343 134 I CB -0.320 37.553 38.000 -0.212 0.000 1.046 134 I HN 0.207 nan 8.210 nan 0.000 0.405 135 L N 0.278 121.297 121.223 -0.339 0.000 2.079 135 L HA -0.232 4.528 4.340 0.699 0.000 0.210 135 L C 2.794 179.457 176.870 -0.344 0.000 1.081 135 L CA 1.379 56.024 54.840 -0.325 0.000 0.752 135 L CB -0.572 41.260 42.059 -0.379 0.000 0.896 135 L HN 0.231 nan 8.230 nan 0.000 0.433 136 R N 0.105 120.324 120.500 -0.469 0.000 2.096 136 R HA -0.130 4.629 4.340 0.699 0.000 0.235 136 R C 2.245 178.416 176.300 -0.213 0.000 1.127 136 R CA 1.427 57.327 56.100 -0.333 0.000 0.968 136 R CB -0.397 29.644 30.300 -0.432 0.000 0.861 136 R HN 0.381 nan 8.270 nan 0.000 0.440 137 G N 0.543 109.193 108.800 -0.250 0.000 2.403 137 G HA2 -0.181 4.199 3.960 0.699 0.000 0.216 137 G HA3 -0.181 4.199 3.960 0.699 0.000 0.216 137 G C 1.411 176.145 174.900 -0.276 0.000 1.154 137 G CA 0.316 45.209 45.100 -0.344 0.000 0.784 137 G HN 0.220 nan 8.290 nan 0.000 0.538 138 L N 0.123 121.179 121.223 -0.278 0.000 2.093 138 L HA -0.005 4.754 4.340 0.699 0.000 0.208 138 L C 2.788 179.419 176.870 -0.398 0.000 1.085 138 L CA 1.314 55.906 54.840 -0.414 0.000 0.755 138 L CB -0.254 41.538 42.059 -0.446 0.000 0.904 138 L HN 0.242 nan 8.230 nan 0.000 0.435 139 K N -0.207 120.072 120.400 -0.202 0.000 2.032 139 K HA -0.283 4.456 4.320 0.699 0.000 0.209 139 K C 2.297 178.885 176.600 -0.020 0.000 1.048 139 K CA 1.850 58.101 56.287 -0.060 0.000 0.927 139 K CB -0.355 32.139 32.500 -0.010 0.000 0.712 139 K HN 0.142 nan 8.250 nan 0.000 0.441 140 Y N 1.445 121.622 120.300 -0.205 0.000 2.070 140 Y HA -0.244 4.725 4.550 0.698 0.000 0.280 140 Y C 1.907 177.751 175.900 -0.093 0.000 1.148 140 Y CA 2.071 60.061 58.100 -0.183 0.000 1.125 140 Y CB -0.305 37.855 38.460 -0.500 0.000 0.975 140 Y HN 0.035 nan 8.280 nan 0.000 0.492 141 I N -0.280 120.268 120.570 -0.036 0.000 2.163 141 I HA -0.417 4.173 4.170 0.699 0.000 0.243 141 I C 2.337 178.474 176.117 0.034 0.000 1.085 141 I CA 2.095 63.380 61.300 -0.025 0.000 1.347 141 I CB -0.688 37.368 38.000 0.093 0.000 1.044 141 I HN 0.375 nan 8.210 nan 0.000 0.408 142 H N -0.226 118.835 119.070 -0.015 0.000 2.421 142 H HA -0.133 4.839 4.556 0.694 0.000 0.298 142 H C 2.478 177.791 175.328 -0.025 0.000 1.087 142 H CA 1.160 57.207 56.048 -0.001 0.000 1.330 142 H CB 0.013 29.790 29.762 0.024 0.000 1.388 142 H HN 0.413 nan 8.280 nan 0.000 0.526 143 S N 0.539 116.275 115.700 0.061 0.000 2.474 143 S HA -0.015 4.874 4.470 0.699 0.000 0.235 143 S C 1.925 176.513 174.600 -0.021 0.000 0.997 143 S CA 0.582 58.787 58.200 0.009 0.000 0.949 143 S CB 0.106 63.289 63.200 -0.028 0.000 0.766 143 S HN 0.397 nan 8.310 nan 0.000 0.517 144 A N 0.998 123.786 122.820 -0.054 0.000 2.379 144 A HA 0.325 5.064 4.320 0.699 0.000 0.236 144 A C 0.328 177.931 177.584 0.033 0.000 1.272 144 A CA 0.128 52.152 52.037 -0.022 0.000 0.886 144 A CB -0.333 18.617 19.000 -0.084 0.000 0.962 144 A HN 0.360 nan 8.150 nan 0.000 0.504 145 D N -0.783 119.640 120.400 0.038 0.000 2.837 145 D HA -0.158 4.902 4.640 0.699 0.000 0.230 145 D C -0.269 176.067 176.300 0.061 0.000 1.152 145 D CA 1.111 55.136 54.000 0.043 0.000 0.736 145 D CB -1.489 39.330 40.800 0.031 0.000 1.084 145 D HN 0.573 nan 8.370 nan 0.000 0.429 146 I N 0.671 121.281 120.570 0.068 0.000 2.404 146 I HA 0.388 4.977 4.170 0.699 0.000 0.293 146 I C 0.664 176.875 176.117 0.156 0.000 0.992 146 I CA -0.801 60.533 61.300 0.056 0.000 1.149 146 I CB 1.663 39.616 38.000 -0.079 0.000 1.315 146 I HN -0.173 nan 8.210 nan 0.000 0.446 147 I N 5.036 125.690 120.570 0.141 0.000 2.404 147 I HA 0.199 4.788 4.170 0.699 0.000 0.293 147 I C 1.137 177.387 176.117 0.222 0.000 0.992 147 I CA -0.579 60.845 61.300 0.207 0.000 1.149 147 I CB 1.726 39.815 38.000 0.148 0.000 1.315 147 I HN 0.680 nan 8.210 nan 0.000 0.446 148 H N 6.727 125.940 119.070 0.238 0.000 2.299 148 H HA -0.025 4.951 4.556 0.700 0.000 0.302 148 H C 1.152 176.554 175.328 0.124 0.000 1.078 148 H CA 2.111 58.293 56.048 0.222 0.000 1.323 148 H CB 0.444 30.306 29.762 0.167 0.000 1.381 148 H HN 0.636 nan 8.280 nan 0.000 0.498 149 R N -1.016 119.652 120.500 0.279 0.000 3.746 149 R HA -0.201 4.558 4.340 0.699 0.000 0.465 149 R C -0.237 176.164 176.300 0.169 0.000 0.725 149 R CA 1.496 57.664 56.100 0.114 0.000 1.545 149 R CB -1.483 28.823 30.300 0.010 0.000 2.197 149 R HN 0.377 nan 8.270 nan 0.000 0.438 150 D N 0.377 121.032 120.400 0.425 0.000 2.940 150 D HA 0.271 5.331 4.640 0.699 0.000 0.366 150 D C -0.555 175.823 176.300 0.130 0.000 1.446 150 D CA -0.194 53.960 54.000 0.255 0.000 0.780 150 D CB 0.390 41.299 40.800 0.182 0.000 1.206 150 D HN 0.089 nan 8.370 nan 0.000 0.454 151 L N 1.844 122.999 121.223 -0.112 0.000 2.455 151 L HA 0.239 4.998 4.340 0.699 0.000 0.272 151 L C 0.403 177.125 176.870 -0.247 0.000 1.174 151 L CA 0.635 55.221 54.840 -0.423 0.000 0.869 151 L CB 0.355 42.199 42.059 -0.358 0.000 1.130 151 L HN 0.204 nan 8.230 nan 0.000 0.474 152 K N 2.165 122.345 120.400 -0.367 0.000 2.607 152 K HA 0.382 5.121 4.320 0.699 0.000 0.287 152 K C -2.789 173.520 176.600 -0.485 0.000 0.996 152 K CA -1.515 54.417 56.287 -0.591 0.000 0.876 152 K CB 1.107 33.341 32.500 -0.443 0.000 1.496 152 K HN -0.051 nan 8.250 nan 0.000 0.415 153 P HA -0.264 nan 4.420 nan 0.000 0.216 153 P C 1.231 178.413 177.300 -0.197 0.000 1.154 153 P CA 2.156 65.082 63.100 -0.290 0.000 0.865 153 P CB 0.045 31.624 31.700 -0.201 0.000 0.789 154 S N -2.260 113.333 115.700 -0.177 0.000 2.507 154 S HA -0.051 4.839 4.470 0.699 0.000 0.235 154 S C 1.592 176.110 174.600 -0.138 0.000 0.988 154 S CA 0.828 58.954 58.200 -0.123 0.000 0.944 154 S CB -0.944 62.201 63.200 -0.092 0.000 0.762 154 S HN 0.073 nan 8.310 nan 0.000 0.526 155 N N 0.887 119.481 118.700 -0.177 0.000 2.270 155 N HA 0.329 5.489 4.740 0.699 0.000 0.198 155 N C -0.733 174.652 175.510 -0.209 0.000 1.117 155 N CA 0.140 53.082 53.050 -0.180 0.000 0.845 155 N CB 0.229 38.606 38.487 -0.184 0.000 0.980 155 N HN 0.468 nan 8.380 nan 0.000 0.486 156 L N 0.996 122.102 121.223 -0.195 0.000 2.318 156 L HA 0.535 5.294 4.340 0.699 0.000 0.277 156 L C -0.037 176.746 176.870 -0.145 0.000 1.008 156 L CA -0.762 53.966 54.840 -0.187 0.000 0.846 156 L CB 1.564 43.504 42.059 -0.199 0.000 1.220 156 L HN -0.131 nan 8.230 nan 0.000 0.423 157 A N 3.955 126.696 122.820 -0.132 0.000 2.354 157 A HA 0.769 5.508 4.320 0.699 0.000 0.269 157 A C -0.339 177.184 177.584 -0.100 0.000 1.109 157 A CA -0.306 51.672 52.037 -0.099 0.000 0.800 157 A CB 1.000 19.952 19.000 -0.079 0.000 1.045 157 A HN 0.432 nan 8.150 nan 0.000 0.489 158 V N 3.025 122.890 119.914 -0.081 0.000 2.808 158 V HA 0.357 4.896 4.120 0.699 0.000 0.308 158 V C -0.503 175.559 176.094 -0.053 0.000 1.099 158 V CA -0.853 61.397 62.300 -0.084 0.000 0.920 158 V CB 2.066 33.832 31.823 -0.095 0.000 1.014 158 V HN 1.156 nan 8.190 nan 0.000 0.425 159 N N 2.588 121.261 118.700 -0.045 0.000 2.643 159 N HA 0.325 5.484 4.740 0.699 0.000 0.305 159 N C 0.969 176.472 175.510 -0.013 0.000 1.283 159 N CA -0.479 52.558 53.050 -0.022 0.000 0.946 159 N CB 0.322 38.799 38.487 -0.016 0.000 1.149 159 N HN 0.567 nan 8.380 nan 0.000 0.600 160 E N -0.469 119.731 120.200 0.002 0.000 2.204 160 E HA -0.212 4.557 4.350 0.699 0.000 0.195 160 E C -0.070 176.543 176.600 0.023 0.000 0.990 160 E CA 1.522 57.929 56.400 0.012 0.000 0.821 160 E CB -0.883 28.827 29.700 0.017 0.000 0.750 160 E HN 0.731 nan 8.360 nan 0.000 0.477 161 D N -0.091 120.325 120.400 0.028 0.000 2.363 161 D HA 0.031 5.091 4.640 0.699 0.000 0.226 161 D C 0.229 176.590 176.300 0.101 0.000 1.020 161 D CA 0.856 54.890 54.000 0.058 0.000 0.892 161 D CB -0.117 40.719 40.800 0.059 0.000 0.900 161 D HN 0.302 nan 8.370 nan 0.000 0.531 162 C N 1.083 120.409 119.300 0.043 0.000 4.475 162 C HA -0.199 4.680 4.460 0.699 0.000 0.280 162 C C 0.152 175.143 174.990 0.001 0.000 1.338 162 C CA -0.102 58.928 59.018 0.019 0.000 1.893 162 C CB -2.331 25.449 27.740 0.066 0.000 1.299 162 C HN 0.358 nan 8.230 nan 0.000 0.767 163 E N 0.163 120.354 120.200 -0.015 0.000 2.283 163 E HA 0.557 5.327 4.350 0.699 0.000 0.278 163 E C -0.062 176.441 176.600 -0.163 0.000 1.027 163 E CA -0.098 56.241 56.400 -0.103 0.000 0.843 163 E CB 1.229 30.911 29.700 -0.029 0.000 1.062 163 E HN 0.603 nan 8.360 nan 0.000 0.401 164 L N 2.445 123.526 121.223 -0.236 0.000 2.354 164 L HA 0.532 5.291 4.340 0.699 0.000 0.269 164 L C -1.292 175.481 176.870 -0.162 0.000 1.005 164 L CA -0.587 54.130 54.840 -0.205 0.000 0.819 164 L CB 1.130 43.030 42.059 -0.264 0.000 1.311 164 L HN 0.413 nan 8.230 nan 0.000 0.423 165 K N 5.208 125.526 120.400 -0.137 0.000 2.468 165 K HA 0.500 5.239 4.320 0.699 0.000 0.252 165 K C -1.322 175.186 176.600 -0.153 0.000 0.932 165 K CA -0.571 55.647 56.287 -0.115 0.000 0.794 165 K CB 2.547 35.005 32.500 -0.071 0.000 1.241 165 K HN 0.513 nan 8.250 nan 0.000 0.428 166 I N 5.646 126.112 120.570 -0.174 0.000 2.337 166 I HA 0.116 4.706 4.170 0.699 0.000 0.291 166 I C -0.227 175.675 176.117 -0.359 0.000 1.046 166 I CA -0.366 60.778 61.300 -0.260 0.000 1.324 166 I CB 0.009 37.862 38.000 -0.246 0.000 1.409 166 I HN 0.397 nan 8.210 nan 0.000 0.494 167 L N 3.216 124.249 121.223 -0.317 0.000 2.307 167 L HA 0.608 5.367 4.340 0.699 0.000 0.252 167 L C 0.167 176.776 176.870 -0.434 0.000 1.191 167 L CA -0.935 53.651 54.840 -0.424 0.000 1.206 167 L CB -0.266 41.659 42.059 -0.223 0.000 1.687 167 L HN 0.483 nan 8.230 nan 0.000 0.520 168 D N 0.281 120.487 120.400 -0.323 0.000 3.060 168 D HA -0.245 4.814 4.640 0.699 0.000 0.209 168 D C 0.105 176.302 176.300 -0.172 0.000 1.232 168 D CA 0.469 54.367 54.000 -0.171 0.000 0.841 168 D CB -0.229 40.492 40.800 -0.131 0.000 0.863 168 D HN 0.527 nan 8.370 nan 0.000 0.389 169 F N 1.199 121.040 119.950 -0.183 0.000 2.773 169 F HA 0.127 5.089 4.527 0.725 0.000 0.299 169 F C 2.319 177.825 175.800 -0.490 0.000 1.204 169 F CA 0.564 58.163 58.000 -0.669 0.000 1.454 169 F CB -0.633 38.076 39.000 -0.485 0.000 1.117 169 F HN 0.412 nan 8.300 nan 0.000 0.590 186 R N 0.825 121.329 120.500 0.007 0.000 2.236 186 R HA 0.070 4.829 4.340 0.699 0.000 0.208 186 R C 1.489 177.927 176.300 0.230 0.000 1.036 186 R CA 0.544 56.709 56.100 0.108 0.000 1.001 186 R CB -0.521 29.862 30.300 0.139 0.000 0.896 186 R HN 0.281 nan 8.270 nan 0.000 0.464 187 W N 0.945 122.260 121.300 0.025 0.000 2.341 187 W HA -0.121 4.958 4.660 0.699 0.000 0.283 187 W C 0.785 177.128 176.519 -0.293 0.000 1.215 187 W CA 0.565 57.804 57.345 -0.175 0.000 1.211 187 W CB -0.631 28.589 29.460 -0.401 0.000 1.131 187 W HN 0.189 nan 8.180 nan 0.000 0.552 188 Y N -0.701 119.832 120.300 0.389 0.000 2.467 188 Y HA 0.246 5.216 4.550 0.700 0.000 0.250 188 Y C 1.058 177.169 175.900 0.352 0.000 1.155 188 Y CA -0.447 57.852 58.100 0.331 0.000 1.249 188 Y CB -0.334 38.246 38.460 0.200 0.000 1.146 188 Y HN -0.363 nan 8.280 nan 0.000 0.524 189 R N 1.307 122.013 120.500 0.343 0.000 2.390 189 R HA 0.536 5.295 4.340 0.699 0.000 0.291 189 R C 0.278 176.572 176.300 -0.010 0.000 1.070 189 R CA -0.304 55.895 56.100 0.164 0.000 1.014 189 R CB 0.791 31.103 30.300 0.020 0.000 1.007 189 R HN 0.127 nan 8.270 nan 0.000 0.466 190 A N 5.017 127.710 122.820 -0.213 0.000 2.483 190 A HA 0.135 4.874 4.320 0.699 0.000 0.238 190 A C -1.196 175.984 177.584 -0.674 0.000 1.070 190 A CA -1.142 50.397 52.037 -0.829 0.000 0.770 190 A CB 0.017 18.740 19.000 -0.463 0.000 1.008 190 A HN 0.570 nan 8.150 nan 0.000 0.497 191 P HA -0.213 nan 4.420 nan 0.000 0.217 191 P C 1.071 178.166 177.300 -0.342 0.000 1.150 191 P CA 1.593 64.382 63.100 -0.519 0.000 0.832 191 P CB 0.024 31.402 31.700 -0.535 0.000 0.787 192 E N 0.447 120.451 120.200 -0.327 0.000 2.153 192 E HA -0.161 4.608 4.350 0.699 0.000 0.194 192 E C 1.942 178.465 176.600 -0.128 0.000 0.988 192 E CA 0.935 57.220 56.400 -0.191 0.000 0.811 192 E CB -1.070 28.525 29.700 -0.176 0.000 0.746 192 E HN 0.324 nan 8.360 nan 0.000 0.466 193 I N -0.061 120.390 120.570 -0.199 0.000 3.875 193 I HA 0.124 4.713 4.170 0.699 0.000 0.329 193 I C 1.964 177.974 176.117 -0.179 0.000 1.295 193 I CA -0.060 61.127 61.300 -0.188 0.000 1.129 193 I CB 0.105 37.845 38.000 -0.433 0.000 1.008 193 I HN 0.046 nan 8.210 nan 0.000 0.413 194 M N -0.433 119.035 119.600 -0.220 0.000 2.492 194 M HA 0.114 5.014 4.480 0.699 0.000 0.255 194 M C 0.992 177.161 176.300 -0.219 0.000 1.139 194 M CA 1.042 56.157 55.300 -0.309 0.000 1.096 194 M CB 0.468 32.812 32.600 -0.427 0.000 1.360 194 M HN 0.223 nan 8.290 nan 0.000 0.480 195 L N -0.685 120.470 121.223 -0.113 0.000 2.537 195 L HA 0.215 4.974 4.340 0.699 0.000 0.224 195 L C 0.244 177.116 176.870 0.003 0.000 1.065 195 L CA -0.250 54.568 54.840 -0.036 0.000 0.860 195 L CB -0.154 41.882 42.059 -0.039 0.000 1.086 195 L HN 0.305 nan 8.230 nan 0.000 0.482 199 H N 0.719 119.783 119.070 -0.011 0.000 2.615 199 H HA 0.641 5.616 4.556 0.698 0.000 0.363 199 H C -1.757 173.581 175.328 0.016 0.000 1.148 199 H CA 0.094 56.102 56.048 -0.067 0.000 1.401 199 H CB 0.479 30.190 29.762 -0.086 0.000 1.461 199 H HN 0.707 nan 8.280 nan 0.000 0.588 200 Y N 0.952 121.190 120.300 -0.104 0.000 2.562 200 Y HA 0.443 5.411 4.550 0.695 0.000 0.345 200 Y C -1.265 174.597 175.900 -0.064 0.000 1.045 200 Y CA -1.374 56.633 58.100 -0.156 0.000 1.028 200 Y CB 0.839 39.228 38.460 -0.119 0.000 1.297 200 Y HN 0.824 nan 8.280 nan 0.000 0.463 201 N N 0.002 118.820 118.700 0.197 0.000 3.100 201 N HA 0.305 5.465 4.740 0.699 0.000 0.344 201 N C 0.266 175.832 175.510 0.093 0.000 1.413 201 N CA -0.777 52.343 53.050 0.116 0.000 0.752 201 N CB 0.652 39.163 38.487 0.040 0.000 1.519 201 N HN 0.726 nan 8.380 nan 0.000 0.620 202 Q N -1.002 118.758 119.800 -0.068 0.000 2.234 202 Q HA -0.140 4.619 4.340 0.699 0.000 0.206 202 Q C 1.097 176.990 176.000 -0.180 0.000 0.980 202 Q CA 2.121 57.731 55.803 -0.322 0.000 0.869 202 Q CB -0.619 27.718 28.738 -0.669 0.000 0.912 202 Q HN 0.872 nan 8.270 nan 0.000 0.436 203 T N -1.735 112.805 114.554 -0.023 0.000 3.077 203 T HA -0.069 4.701 4.350 0.699 0.000 0.269 203 T C 1.855 176.632 174.700 0.128 0.000 1.146 203 T CA 0.870 63.020 62.100 0.083 0.000 1.091 203 T CB -0.599 68.326 68.868 0.094 0.000 0.892 203 T HN 0.273 nan 8.240 nan 0.000 0.533 204 V N -0.026 119.932 119.914 0.073 0.000 2.490 204 V HA -0.149 4.390 4.120 0.699 0.000 0.250 204 V C 2.097 178.286 176.094 0.158 0.000 1.061 204 V CA 1.900 64.231 62.300 0.052 0.000 1.064 204 V CB -0.749 31.003 31.823 -0.119 0.000 0.670 204 V HN 0.263 nan 8.190 nan 0.000 0.461 205 D N 0.605 121.115 120.400 0.182 0.000 2.144 205 D HA -0.048 5.011 4.640 0.699 0.000 0.200 205 D C 2.235 178.657 176.300 0.204 0.000 0.978 205 D CA 1.342 55.472 54.000 0.217 0.000 0.833 205 D CB -0.129 40.868 40.800 0.328 0.000 0.961 205 D HN 0.404 nan 8.370 nan 0.000 0.470 206 I N 0.716 121.422 120.570 0.227 0.000 2.264 206 I HA -0.236 4.353 4.170 0.699 0.000 0.248 206 I C 2.341 178.572 176.117 0.191 0.000 1.111 206 I CA 0.775 62.182 61.300 0.179 0.000 1.382 206 I CB -1.036 37.067 38.000 0.173 0.000 1.060 206 I HN 0.298 nan 8.210 nan 0.000 0.418 207 W N 1.988 123.336 121.300 0.079 0.000 2.358 207 W HA -0.225 4.853 4.660 0.697 0.000 0.303 207 W C 2.517 179.110 176.519 0.124 0.000 1.208 207 W CA 1.816 59.219 57.345 0.097 0.000 1.274 207 W CB -0.326 29.181 29.460 0.078 0.000 1.138 207 W HN 0.102 nan 8.180 nan 0.000 0.515 208 S N 0.885 116.793 115.700 0.346 0.000 2.370 208 S HA -0.200 4.689 4.470 0.699 0.000 0.226 208 S C 1.863 176.529 174.600 0.111 0.000 1.033 208 S CA 1.758 60.118 58.200 0.267 0.000 1.011 208 S CB -0.828 62.493 63.200 0.202 0.000 0.852 208 S HN 0.133 nan 8.310 nan 0.000 0.457 209 V N 1.766 121.708 119.914 0.047 0.000 2.392 209 V HA -0.171 4.368 4.120 0.699 0.000 0.249 209 V C 2.612 178.683 176.094 -0.039 0.000 1.059 209 V CA 1.919 64.214 62.300 -0.008 0.000 1.051 209 V CB -1.540 30.278 31.823 -0.009 0.000 0.658 209 V HN 0.596 nan 8.190 nan 0.000 0.455 210 G N -1.085 107.659 108.800 -0.093 0.000 2.446 210 G HA2 -0.277 4.102 3.960 0.699 0.000 0.217 210 G HA3 -0.277 4.102 3.960 0.699 0.000 0.217 210 G C 1.727 176.507 174.900 -0.201 0.000 1.168 210 G CA 1.358 46.343 45.100 -0.192 0.000 0.771 210 G HN 0.549 nan 8.290 nan 0.000 0.551 211 C N 0.282 119.484 119.300 -0.163 0.000 2.425 211 C HA 0.087 4.966 4.460 0.699 0.000 0.277 211 C C 2.821 177.857 174.990 0.077 0.000 1.280 211 C CA 0.309 59.288 59.018 -0.065 0.000 1.744 211 C CB -0.956 26.845 27.740 0.101 0.000 1.989 211 C HN 0.460 nan 8.230 nan 0.000 0.491 212 I N 0.362 121.012 120.570 0.133 0.000 2.233 212 I HA -0.244 4.345 4.170 0.699 0.000 0.243 212 I C 2.675 178.799 176.117 0.011 0.000 1.093 212 I CA 1.592 62.952 61.300 0.100 0.000 1.380 212 I CB -0.465 37.530 38.000 -0.008 0.000 1.067 212 I HN 0.351 nan 8.210 nan 0.000 0.413 213 M N 0.814 120.390 119.600 -0.041 0.000 2.159 213 M HA -0.211 4.688 4.480 0.699 0.000 0.263 213 M C 2.384 178.603 176.300 -0.134 0.000 1.063 213 M CA 2.125 57.383 55.300 -0.068 0.000 1.110 213 M CB -0.109 32.435 32.600 -0.093 0.000 1.374 213 M HN 0.257 nan 8.290 nan 0.000 0.411 214 A N 0.079 122.778 122.820 -0.201 0.000 1.877 214 A HA -0.249 4.490 4.320 0.699 0.000 0.216 214 A C 1.945 179.477 177.584 -0.085 0.000 1.186 214 A CA 2.093 53.974 52.037 -0.261 0.000 0.620 214 A CB -0.954 17.886 19.000 -0.266 0.000 0.822 214 A HN 0.711 nan 8.150 nan 0.000 0.443 215 E N -0.224 119.952 120.200 -0.040 0.000 2.110 215 E HA -0.149 4.620 4.350 0.699 0.000 0.193 215 E C 1.882 178.493 176.600 0.018 0.000 0.988 215 E CA 1.047 57.451 56.400 0.007 0.000 0.804 215 E CB -0.189 29.559 29.700 0.080 0.000 0.745 215 E HN 0.650 nan 8.360 nan 0.000 0.458 216 L N 0.300 121.532 121.223 0.014 0.000 2.156 216 L HA -0.133 4.626 4.340 0.699 0.000 0.208 216 L C 2.405 179.294 176.870 0.032 0.000 1.095 216 L CA 0.597 55.455 54.840 0.030 0.000 0.770 216 L CB -0.261 41.820 42.059 0.038 0.000 0.914 216 L HN 0.248 nan 8.230 nan 0.000 0.439 217 L N -0.550 120.676 121.223 0.004 0.000 2.131 217 L HA -0.108 4.651 4.340 0.699 0.000 0.206 217 L C 2.575 179.470 176.870 0.041 0.000 1.087 217 L CA 1.702 56.548 54.840 0.011 0.000 0.767 217 L CB -0.509 41.514 42.059 -0.061 0.000 0.917 217 L HN 0.421 nan 8.230 nan 0.000 0.441 218 T N -5.168 109.414 114.554 0.047 0.000 2.990 218 T HA 0.242 5.012 4.350 0.699 0.000 0.249 218 T C 1.470 176.181 174.700 0.019 0.000 1.039 218 T CA 0.531 62.661 62.100 0.050 0.000 1.036 218 T CB 0.825 69.736 68.868 0.072 0.000 0.994 218 T HN 0.364 nan 8.240 nan 0.000 0.489 219 G N 1.709 110.520 108.800 0.018 0.000 2.159 219 G HA2 -0.220 4.159 3.960 0.699 0.000 0.256 219 G HA3 -0.220 4.159 3.960 0.699 0.000 0.256 219 G C 0.032 174.929 174.900 -0.004 0.000 0.977 219 G CA 0.022 45.130 45.100 0.014 0.000 0.652 219 G HN 0.752 nan 8.290 nan 0.000 0.531 220 R N -0.308 120.176 120.500 -0.026 0.000 2.744 220 R HA 0.547 5.306 4.340 0.699 0.000 0.279 220 R C -0.379 175.854 176.300 -0.112 0.000 0.977 220 R CA -0.645 55.413 56.100 -0.069 0.000 0.906 220 R CB 1.188 31.431 30.300 -0.095 0.000 1.197 220 R HN 0.103 nan 8.270 nan 0.000 0.463 221 T N 2.908 117.357 114.554 -0.176 0.000 2.871 221 T HA -0.031 4.738 4.350 0.699 0.000 0.296 221 T C 1.328 175.809 174.700 -0.365 0.000 0.998 221 T CA -0.035 61.893 62.100 -0.286 0.000 1.162 221 T CB 0.433 68.965 68.868 -0.560 0.000 0.947 221 T HN 0.344 nan 8.240 nan 0.000 0.536 222 L N 3.505 124.485 121.223 -0.404 0.000 2.027 222 L HA 0.168 4.927 4.340 0.699 0.000 0.206 222 L C 0.290 176.697 176.870 -0.771 0.000 1.074 222 L CA 1.821 56.283 54.840 -0.631 0.000 0.745 222 L CB -0.173 41.395 42.059 -0.817 0.000 0.898 222 L HN 0.625 nan 8.230 nan 0.000 0.433 223 F N 0.926 120.713 119.950 -0.270 0.000 2.660 223 F HA 0.392 5.338 4.527 0.698 0.000 0.352 223 F C -2.083 173.438 175.800 -0.464 0.000 1.257 223 F CA -2.540 55.318 58.000 -0.237 0.000 1.200 223 F CB 0.281 39.248 39.000 -0.057 0.000 1.473 223 F HN 0.012 nan 8.300 nan 0.000 0.561 224 P HA 0.124 nan 4.420 nan 0.000 0.226 224 P C 0.628 177.735 177.300 -0.321 0.000 1.783 224 P CA 0.257 62.657 63.100 -1.167 0.000 0.980 224 P CB 0.257 31.328 31.700 -1.049 0.000 1.967 225 G N 1.294 110.126 108.800 0.055 0.000 2.491 225 G HA2 0.165 4.544 3.960 0.699 0.000 0.242 225 G HA3 0.165 4.544 3.960 0.699 0.000 0.242 225 G C 1.230 176.352 174.900 0.369 0.000 1.266 225 G CA -0.088 45.151 45.100 0.232 0.000 0.844 225 G HN 0.331 nan 8.290 nan 0.000 0.571 226 T N -1.892 112.796 114.554 0.223 0.000 3.043 226 T HA 0.162 4.931 4.350 0.699 0.000 0.263 226 T C 0.478 175.268 174.700 0.151 0.000 1.094 226 T CA 1.089 63.304 62.100 0.192 0.000 1.127 226 T CB -0.219 68.720 68.868 0.118 0.000 0.905 226 T HN 0.743 nan 8.240 nan 0.000 0.490 227 D N -1.966 118.527 120.400 0.154 0.000 2.779 227 D HA 0.215 5.274 4.640 0.699 0.000 0.331 227 D C 0.379 176.804 176.300 0.209 0.000 1.331 227 D CA -0.904 53.169 54.000 0.122 0.000 0.866 227 D CB 0.020 40.842 40.800 0.038 0.000 1.409 227 D HN 0.051 nan 8.370 nan 0.000 0.486 228 H N -0.797 118.287 119.070 0.023 0.000 2.387 228 H HA -0.065 4.910 4.556 0.699 0.000 0.299 228 H C 1.372 176.700 175.328 0.000 0.000 1.099 228 H CA 0.897 56.949 56.048 0.007 0.000 1.315 228 H CB 0.136 29.885 29.762 -0.021 0.000 1.380 228 H HN 0.251 nan 8.280 nan 0.000 0.513 229 I N 0.793 121.436 120.570 0.121 0.000 2.163 229 I HA -0.217 4.372 4.170 0.699 0.000 0.240 229 I C 2.266 178.436 176.117 0.089 0.000 1.081 229 I CA 1.298 62.638 61.300 0.067 0.000 1.353 229 I CB -1.054 36.962 38.000 0.026 0.000 1.054 229 I HN 0.254 nan 8.210 nan 0.000 0.407 230 D N 0.547 121.000 120.400 0.089 0.000 2.123 230 D HA -0.277 4.783 4.640 0.699 0.000 0.196 230 D C 2.164 178.512 176.300 0.080 0.000 0.992 230 D CA 1.482 55.532 54.000 0.084 0.000 0.833 230 D CB 0.057 40.911 40.800 0.088 0.000 0.954 230 D HN 0.194 nan 8.370 nan 0.000 0.455 231 Q N -0.301 119.559 119.800 0.101 0.000 2.077 231 Q HA -0.146 4.614 4.340 0.699 0.000 0.206 231 Q C 2.044 178.034 176.000 -0.017 0.000 0.989 231 Q CA 1.396 57.247 55.803 0.079 0.000 0.853 231 Q CB -0.708 28.094 28.738 0.107 0.000 0.907 231 Q HN 0.419 nan 8.270 nan 0.000 0.418 232 L N 0.420 121.637 121.223 -0.010 0.000 2.083 232 L HA -0.119 4.640 4.340 0.699 0.000 0.209 232 L C 1.768 178.623 176.870 -0.026 0.000 1.083 232 L CA 1.916 56.731 54.840 -0.041 0.000 0.752 232 L CB -0.481 41.594 42.059 0.027 0.000 0.899 232 L HN 0.150 nan 8.230 nan 0.000 0.433 233 K N -0.710 119.706 120.400 0.026 0.000 2.057 233 K HA -0.143 4.597 4.320 0.699 0.000 0.207 233 K C 2.088 178.690 176.600 0.004 0.000 1.049 233 K CA 1.656 57.958 56.287 0.025 0.000 0.931 233 K CB -0.333 32.196 32.500 0.049 0.000 0.714 233 K HN 0.352 nan 8.250 nan 0.000 0.440 234 L N 0.772 121.999 121.223 0.007 0.000 2.046 234 L HA -0.200 4.560 4.340 0.699 0.000 0.208 234 L C 2.390 179.252 176.870 -0.014 0.000 1.077 234 L CA 1.208 56.079 54.840 0.051 0.000 0.747 234 L CB -0.459 41.676 42.059 0.126 0.000 0.896 234 L HN 0.185 nan 8.230 nan 0.000 0.432 235 I N -0.259 120.128 120.570 -0.305 0.000 2.179 235 I HA -0.312 4.277 4.170 0.699 0.000 0.242 235 I C 2.429 178.479 176.117 -0.111 0.000 1.088 235 I CA 1.294 62.261 61.300 -0.555 0.000 1.357 235 I CB -0.217 37.459 38.000 -0.539 0.000 1.051 235 I HN 0.213 nan 8.210 nan 0.000 0.409 236 L N 0.115 121.302 121.223 -0.059 0.000 2.131 236 L HA -0.183 4.576 4.340 0.699 0.000 0.210 236 L C 2.682 179.572 176.870 0.033 0.000 1.092 236 L CA 1.211 56.051 54.840 0.001 0.000 0.759 236 L CB -0.658 41.391 42.059 -0.017 0.000 0.903 236 L HN 0.216 nan 8.230 nan 0.000 0.435 237 R N -0.312 120.207 120.500 0.032 0.000 2.127 237 R HA -0.187 4.572 4.340 0.699 0.000 0.238 237 R C 2.120 178.452 176.300 0.052 0.000 1.134 237 R CA 1.242 57.364 56.100 0.037 0.000 0.975 237 R CB -0.247 30.073 30.300 0.032 0.000 0.865 237 R HN 0.234 nan 8.270 nan 0.000 0.447 238 L N 0.089 121.372 121.223 0.101 0.000 2.200 238 L HA -0.029 4.730 4.340 0.699 0.000 0.200 238 L C 1.933 178.905 176.870 0.170 0.000 1.072 238 L CA 1.181 56.071 54.840 0.084 0.000 0.787 238 L CB 0.062 42.211 42.059 0.151 0.000 0.957 238 L HN -0.003 nan 8.230 nan 0.000 0.459 239 V N -1.956 118.101 119.914 0.238 0.000 3.608 239 V HA 0.545 5.085 4.120 0.699 0.000 0.269 239 V C 0.997 177.204 176.094 0.189 0.000 1.245 239 V CA 0.147 62.629 62.300 0.302 0.000 1.138 239 V CB -1.386 30.652 31.823 0.358 0.000 0.841 239 V HN 0.642 nan 8.190 nan 0.000 0.451 240 G N 1.203 110.077 108.800 0.124 0.000 2.716 240 G HA2 -0.076 4.303 3.960 0.699 0.000 0.686 240 G HA3 -0.076 4.303 3.960 0.699 0.000 0.686 240 G C -0.188 174.742 174.900 0.050 0.000 1.337 240 G CA -0.231 44.915 45.100 0.076 0.000 0.829 240 G HN 1.428 nan 8.290 nan 0.000 0.599 241 T N 0.257 114.824 114.554 0.020 0.000 2.900 241 T HA 0.525 5.294 4.350 0.699 0.000 0.307 241 T C -1.852 172.852 174.700 0.008 0.000 1.065 241 T CA -0.501 61.598 62.100 -0.002 0.000 1.105 241 T CB 0.954 69.808 68.868 -0.024 0.000 0.979 241 T HN 0.549 nan 8.240 nan 0.000 0.544 242 P HA 0.239 nan 4.420 nan 0.000 0.262 242 P C 0.712 178.017 177.300 0.008 0.000 1.182 242 P CA 0.138 63.241 63.100 0.005 0.000 0.761 242 P CB 0.072 31.770 31.700 -0.005 0.000 0.795 243 G N 1.811 110.621 108.800 0.016 0.000 2.553 243 G HA2 0.333 4.712 3.960 0.699 0.000 0.278 243 G HA3 0.333 4.712 3.960 0.699 0.000 0.278 243 G C 1.098 176.005 174.900 0.012 0.000 1.349 243 G CA 0.031 45.140 45.100 0.015 0.000 1.037 243 G HN 0.471 nan 8.290 nan 0.000 0.508 244 A N -1.218 121.609 122.820 0.011 0.000 1.930 244 A HA -0.014 4.725 4.320 0.699 0.000 0.217 244 A C 2.072 179.664 177.584 0.013 0.000 1.175 244 A CA 2.034 54.077 52.037 0.010 0.000 0.627 244 A CB -0.506 18.499 19.000 0.009 0.000 0.815 244 A HN 0.778 nan 8.150 nan 0.000 0.443 245 E N -0.577 119.633 120.200 0.016 0.000 2.072 245 E HA -0.187 4.582 4.350 0.699 0.000 0.191 245 E C 1.865 178.480 176.600 0.024 0.000 0.985 245 E CA 1.325 57.736 56.400 0.020 0.000 0.801 245 E CB -0.183 29.530 29.700 0.022 0.000 0.750 245 E HN 0.419 nan 8.360 nan 0.000 0.452 246 L N 0.888 122.125 121.223 0.024 0.000 2.072 246 L HA -0.056 4.703 4.340 0.699 0.000 0.205 246 L C 2.145 179.030 176.870 0.026 0.000 1.079 246 L CA 1.352 56.209 54.840 0.027 0.000 0.752 246 L CB -0.476 41.597 42.059 0.022 0.000 0.906 246 L HN 0.247 nan 8.230 nan 0.000 0.436 247 L N -0.464 120.770 121.223 0.018 0.000 2.079 247 L HA -0.269 4.491 4.340 0.699 0.000 0.210 247 L C 2.443 179.324 176.870 0.019 0.000 1.081 247 L CA 1.461 56.310 54.840 0.016 0.000 0.752 247 L CB -0.447 41.617 42.059 0.009 0.000 0.896 247 L HN 0.270 nan 8.230 nan 0.000 0.433 248 K N -0.129 120.282 120.400 0.019 0.000 2.442 248 K HA -0.164 4.576 4.320 0.699 0.000 0.198 248 K C 1.495 178.108 176.600 0.022 0.000 1.044 248 K CA 0.935 57.232 56.287 0.017 0.000 0.948 248 K CB 0.028 32.536 32.500 0.014 0.000 0.762 248 K HN 0.345 nan 8.250 nan 0.000 0.472 249 K N 0.322 120.744 120.400 0.036 0.000 2.358 249 K HA 0.193 4.933 4.320 0.699 0.000 0.197 249 K C 0.104 176.748 176.600 0.073 0.000 1.025 249 K CA -0.015 56.306 56.287 0.057 0.000 1.104 249 K CB 0.619 33.176 32.500 0.095 0.000 0.855 249 K HN 0.040 nan 8.250 nan 0.000 0.531 250 I N 2.512 123.113 120.570 0.052 0.000 2.294 250 I HA -0.034 4.555 4.170 0.699 0.000 0.295 250 I C 1.354 177.495 176.117 0.038 0.000 1.098 250 I CA -0.145 61.186 61.300 0.053 0.000 1.277 250 I CB 1.173 39.196 38.000 0.039 0.000 1.434 250 I HN 0.129 nan 8.210 nan 0.000 0.498 251 S N 2.641 118.365 115.700 0.041 0.000 2.406 251 S HA -0.093 4.796 4.470 0.699 0.000 0.228 251 S C 1.215 175.829 174.600 0.022 0.000 1.020 251 S CA 0.012 58.224 58.200 0.020 0.000 0.965 251 S CB -0.037 63.168 63.200 0.008 0.000 0.798 251 S HN 0.592 nan 8.310 nan 0.000 0.488 252 S N 1.825 117.543 115.700 0.031 0.000 2.457 252 S HA 0.147 5.037 4.470 0.699 0.000 0.294 252 S C 1.072 175.689 174.600 0.029 0.000 1.201 252 S CA -0.294 57.923 58.200 0.028 0.000 1.112 252 S CB 0.634 63.853 63.200 0.032 0.000 1.018 252 S HN 0.519 nan 8.310 nan 0.000 0.511 253 E N 4.776 124.990 120.200 0.023 0.000 2.049 253 E HA -0.177 4.593 4.350 0.699 0.000 0.198 253 E C 1.974 178.594 176.600 0.034 0.000 1.007 253 E CA 2.476 58.891 56.400 0.024 0.000 0.809 253 E CB -0.542 29.168 29.700 0.018 0.000 0.749 253 E HN 0.773 nan 8.360 nan 0.000 0.450 254 S N 0.121 115.842 115.700 0.034 0.000 2.368 254 S HA -0.087 4.802 4.470 0.699 0.000 0.225 254 S C 2.269 176.915 174.600 0.077 0.000 1.030 254 S CA 1.151 59.378 58.200 0.045 0.000 0.999 254 S CB -0.706 62.510 63.200 0.025 0.000 0.844 254 S HN 0.433 nan 8.310 nan 0.000 0.459 255 A N 2.306 125.167 122.820 0.069 0.000 1.898 255 A HA -0.002 4.737 4.320 0.699 0.000 0.216 255 A C 2.329 179.982 177.584 0.115 0.000 1.181 255 A CA 1.458 53.557 52.037 0.103 0.000 0.620 255 A CB -0.764 18.275 19.000 0.065 0.000 0.819 255 A HN 0.539 nan 8.150 nan 0.000 0.442 256 R N -0.345 120.197 120.500 0.069 0.000 2.091 256 R HA -0.196 4.564 4.340 0.699 0.000 0.238 256 R C 1.990 178.317 176.300 0.044 0.000 1.136 256 R CA 1.988 58.116 56.100 0.046 0.000 0.959 256 R CB -0.333 29.986 30.300 0.032 0.000 0.856 256 R HN 0.597 nan 8.270 nan 0.000 0.437 257 N N -0.669 118.067 118.700 0.060 0.000 2.058 257 N HA -0.206 4.954 4.740 0.699 0.000 0.191 257 N C 1.408 176.959 175.510 0.068 0.000 1.037 257 N CA 1.534 54.617 53.050 0.055 0.000 0.848 257 N CB -0.458 38.066 38.487 0.062 0.000 1.021 257 N HN 0.229 nan 8.380 nan 0.000 0.422 258 Y N 1.506 121.805 120.300 -0.001 0.000 2.053 258 Y HA -0.201 4.768 4.550 0.699 0.000 0.277 258 Y C 1.979 177.877 175.900 -0.003 0.000 1.159 258 Y CA 1.566 59.665 58.100 -0.001 0.000 1.125 258 Y CB -0.657 37.802 38.460 -0.002 0.000 0.969 258 Y HN 0.076 nan 8.280 nan 0.000 0.492 259 I N 0.253 120.727 120.570 -0.160 0.000 2.151 259 I HA -0.409 4.180 4.170 0.699 0.000 0.243 259 I C 2.453 178.448 176.117 -0.203 0.000 1.080 259 I CA 2.002 63.159 61.300 -0.238 0.000 1.339 259 I CB -0.595 37.372 38.000 -0.055 0.000 1.039 259 I HN 0.393 nan 8.210 nan 0.000 0.409 260 Q N 0.118 119.853 119.800 -0.108 0.000 2.291 260 Q HA -0.158 4.601 4.340 0.699 0.000 0.205 260 Q C 2.261 178.204 176.000 -0.094 0.000 0.970 260 Q CA 1.736 57.492 55.803 -0.078 0.000 0.876 260 Q CB -0.089 28.627 28.738 -0.035 0.000 0.935 260 Q HN 0.621 nan 8.270 nan 0.000 0.455 261 S N -0.469 115.153 115.700 -0.129 0.000 2.496 261 S HA 0.047 4.936 4.470 0.699 0.000 0.224 261 S C 1.002 175.512 174.600 -0.149 0.000 0.996 261 S CA -0.136 57.999 58.200 -0.109 0.000 0.927 261 S CB -0.100 63.060 63.200 -0.068 0.000 0.774 261 S HN 0.124 nan 8.310 nan 0.000 0.524 262 L N 1.571 122.647 121.223 -0.245 0.000 2.475 262 L HA 0.243 5.002 4.340 0.699 0.000 0.250 262 L C 0.698 177.496 176.870 -0.120 0.000 1.224 262 L CA -0.502 54.206 54.840 -0.220 0.000 0.821 262 L CB -0.076 41.792 42.059 -0.318 0.000 1.141 262 L HN 0.040 nan 8.230 nan 0.000 0.494 263 T N 0.831 115.332 114.554 -0.088 0.000 2.888 263 T HA -0.039 4.731 4.350 0.699 0.000 0.301 263 T C 0.152 174.823 174.700 -0.048 0.000 1.001 263 T CA 0.060 62.128 62.100 -0.053 0.000 1.147 263 T CB 0.288 69.135 68.868 -0.035 0.000 0.931 263 T HN 0.421 nan 8.240 nan 0.000 0.541 264 Q N 4.474 124.253 119.800 -0.035 0.000 2.381 264 Q HA 0.229 4.989 4.340 0.699 0.000 0.243 264 Q C -0.602 175.390 176.000 -0.013 0.000 1.154 264 Q CA 0.011 55.798 55.803 -0.025 0.000 0.899 264 Q CB 0.061 28.788 28.738 -0.018 0.000 1.396 264 Q HN 0.596 nan 8.270 nan 0.000 0.485 265 M N 6.272 125.866 119.600 -0.010 0.000 2.264 265 M HA 0.455 5.354 4.480 0.699 0.000 0.352 265 M C -2.094 174.216 176.300 0.017 0.000 1.173 265 M CA -2.043 53.258 55.300 0.003 0.000 1.075 265 M CB 1.546 34.148 32.600 0.003 0.000 1.621 265 M HN 0.465 nan 8.290 nan 0.000 0.457 266 P HA 0.113 nan 4.420 nan 0.000 0.278 266 P C -1.263 176.071 177.300 0.057 0.000 1.238 266 P CA -0.474 62.647 63.100 0.035 0.000 0.794 266 P CB 0.801 32.518 31.700 0.027 0.000 0.955 267 K N 4.158 124.604 120.400 0.078 0.000 2.379 267 K HA 0.156 4.895 4.320 0.699 0.000 0.284 267 K C 0.195 176.876 176.600 0.136 0.000 1.044 267 K CA -0.004 56.360 56.287 0.128 0.000 0.974 267 K CB 0.055 32.637 32.500 0.137 0.000 0.962 267 K HN 0.514 nan 8.250 nan 0.000 0.474 268 M N 2.825 122.516 119.600 0.152 0.000 2.226 268 M HA 0.017 4.916 4.480 0.699 0.000 0.324 268 M C 0.820 177.260 176.300 0.235 0.000 1.112 268 M CA -0.084 55.286 55.300 0.117 0.000 1.176 268 M CB 0.261 32.869 32.600 0.013 0.000 1.430 268 M HN 0.487 nan 8.290 nan 0.000 0.462 269 N N 1.219 120.020 118.700 0.167 0.000 2.406 269 N HA 0.089 5.248 4.740 0.699 0.000 0.251 269 N C 0.106 175.787 175.510 0.285 0.000 1.069 269 N CA 0.035 53.215 53.050 0.216 0.000 0.947 269 N CB 0.457 39.011 38.487 0.111 0.000 1.111 269 N HN 0.439 nan 8.380 nan 0.000 0.497 270 F N 2.519 122.507 119.950 0.063 0.000 2.192 270 F HA -0.153 4.792 4.527 0.698 0.000 0.301 270 F C 2.310 178.192 175.800 0.136 0.000 1.079 270 F CA 1.098 59.182 58.000 0.140 0.000 1.303 270 F CB -0.962 38.166 39.000 0.213 0.000 1.024 270 F HN 0.661 nan 8.300 nan 0.000 0.494 271 A N 0.053 123.032 122.820 0.265 0.000 1.940 271 A HA -0.239 4.500 4.320 0.699 0.000 0.219 271 A C 2.018 179.650 177.584 0.080 0.000 1.176 271 A CA 2.005 54.136 52.037 0.157 0.000 0.631 271 A CB -1.076 17.986 19.000 0.103 0.000 0.814 271 A HN 0.525 nan 8.150 nan 0.000 0.446 272 N N -0.809 117.917 118.700 0.044 0.000 2.494 272 N HA 0.008 5.168 4.740 0.699 0.000 0.182 272 N C 1.176 176.619 175.510 -0.112 0.000 1.076 272 N CA 0.747 53.785 53.050 -0.022 0.000 0.908 272 N CB 0.161 38.639 38.487 -0.015 0.000 0.967 272 N HN 0.327 nan 8.380 nan 0.000 0.449 273 V N -0.375 119.418 119.914 -0.201 0.000 2.672 273 V HA 0.047 4.586 4.120 0.699 0.000 0.242 273 V C 0.144 175.856 176.094 -0.637 0.000 1.059 273 V CA 0.941 62.940 62.300 -0.502 0.000 1.081 273 V CB -0.038 31.292 31.823 -0.821 0.000 0.752 273 V HN 0.127 nan 8.190 nan 0.000 0.472 274 F N 1.866 121.767 119.950 -0.082 0.000 2.975 274 F HA 0.466 5.413 4.527 0.700 0.000 0.311 274 F C 0.423 176.200 175.800 -0.039 0.000 1.239 274 F CA -1.626 56.332 58.000 -0.071 0.000 1.282 274 F CB -0.759 38.201 39.000 -0.067 0.000 1.071 274 F HN 0.022 nan 8.300 nan 0.000 0.516 275 I N -0.733 119.859 120.570 0.038 0.000 2.845 275 I HA 0.388 4.977 4.170 0.699 0.000 0.296 275 I C 1.292 177.436 176.117 0.045 0.000 1.216 275 I CA 0.021 61.341 61.300 0.033 0.000 1.438 275 I CB -0.463 37.532 38.000 -0.008 0.000 1.342 275 I HN 0.493 nan 8.210 nan 0.000 0.577 276 G N 2.691 111.516 108.800 0.043 0.000 2.225 276 G HA2 -0.102 4.278 3.960 0.699 0.000 0.254 276 G HA3 -0.102 4.278 3.960 0.699 0.000 0.254 276 G C 0.420 175.349 174.900 0.047 0.000 0.988 276 G CA 0.144 45.267 45.100 0.038 0.000 0.625 276 G HN 1.383 nan 8.290 nan 0.000 0.527 277 A N 0.076 122.934 122.820 0.063 0.000 2.332 277 A HA 0.599 5.338 4.320 0.699 0.000 0.258 277 A C 0.700 178.308 177.584 0.041 0.000 1.087 277 A CA 0.375 52.443 52.037 0.052 0.000 0.802 277 A CB 0.281 19.310 19.000 0.049 0.000 1.042 277 A HN 0.848 nan 8.150 nan 0.000 0.489 278 N N 1.324 120.052 118.700 0.047 0.000 2.294 278 N HA -0.004 5.155 4.740 0.699 0.000 0.263 278 N C -1.799 173.722 175.510 0.019 0.000 1.281 278 N CA -1.129 51.960 53.050 0.065 0.000 0.846 278 N CB 0.711 39.297 38.487 0.164 0.000 1.061 278 N HN 0.188 nan 8.380 nan 0.000 0.478 279 P HA -0.129 nan 4.420 nan 0.000 0.217 279 P C 1.323 178.626 177.300 0.006 0.000 1.148 279 P CA 0.767 63.880 63.100 0.022 0.000 0.828 279 P CB 0.298 32.017 31.700 0.032 0.000 0.783 280 L N -0.871 120.375 121.223 0.038 0.000 2.141 280 L HA -0.059 4.700 4.340 0.699 0.000 0.209 280 L C 2.430 179.189 176.870 -0.185 0.000 1.094 280 L CA 1.737 56.626 54.840 0.083 0.000 0.763 280 L CB -1.797 40.407 42.059 0.243 0.000 0.908 280 L HN -0.090 nan 8.230 nan 0.000 0.437 281 A N -1.083 121.460 122.820 -0.463 0.000 1.930 281 A HA -0.111 4.628 4.320 0.699 0.000 0.217 281 A C 2.380 179.664 177.584 -0.500 0.000 1.175 281 A CA 1.602 53.077 52.037 -0.936 0.000 0.627 281 A CB -0.791 17.737 19.000 -0.786 0.000 0.815 281 A HN 0.186 nan 8.150 nan 0.000 0.443 282 V N 0.475 120.239 119.914 -0.251 0.000 2.295 282 V HA -0.274 4.265 4.120 0.699 0.000 0.246 282 V C 2.328 178.354 176.094 -0.114 0.000 1.049 282 V CA 2.517 64.752 62.300 -0.109 0.000 1.024 282 V CB -0.803 31.038 31.823 0.030 0.000 0.648 282 V HN 0.728 nan 8.190 nan 0.000 0.447 283 D N -0.301 120.040 120.400 -0.099 0.000 2.104 283 D HA -0.203 4.857 4.640 0.699 0.000 0.194 283 D C 1.974 178.190 176.300 -0.140 0.000 0.994 283 D CA 1.405 55.374 54.000 -0.051 0.000 0.830 283 D CB -0.143 40.717 40.800 0.101 0.000 0.959 283 D HN 0.258 nan 8.370 nan 0.000 0.452 284 L N 0.258 121.271 121.223 -0.350 0.000 2.017 284 L HA -0.064 4.696 4.340 0.699 0.000 0.208 284 L C 2.163 178.843 176.870 -0.316 0.000 1.073 284 L CA 1.504 56.016 54.840 -0.546 0.000 0.745 284 L CB -0.678 40.867 42.059 -0.856 0.000 0.894 284 L HN 0.219 nan 8.230 nan 0.000 0.432 285 L N -0.637 120.405 121.223 -0.302 0.000 2.079 285 L HA -0.245 4.514 4.340 0.699 0.000 0.210 285 L C 2.538 179.321 176.870 -0.147 0.000 1.081 285 L CA 1.587 56.310 54.840 -0.194 0.000 0.752 285 L CB -0.618 41.315 42.059 -0.210 0.000 0.896 285 L HN 0.399 nan 8.230 nan 0.000 0.433 286 E N -0.020 119.981 120.200 -0.331 0.000 2.150 286 E HA -0.205 4.564 4.350 0.699 0.000 0.193 286 E C 2.005 178.414 176.600 -0.319 0.000 0.985 286 E CA 0.880 56.875 56.400 -0.676 0.000 0.814 286 E CB 0.021 29.318 29.700 -0.673 0.000 0.752 286 E HN 0.484 nan 8.360 nan 0.000 0.466 287 K N -0.134 120.157 120.400 -0.182 0.000 2.365 287 K HA 0.074 4.813 4.320 0.699 0.000 0.197 287 K C 1.924 178.507 176.600 -0.029 0.000 1.042 287 K CA 0.571 56.812 56.287 -0.077 0.000 0.987 287 K CB 0.190 32.671 32.500 -0.031 0.000 0.779 287 K HN 0.109 nan 8.250 nan 0.000 0.484 288 M N 0.029 119.597 119.600 -0.054 0.000 2.447 288 M HA 0.055 4.955 4.480 0.699 0.000 0.266 288 M C 0.753 177.065 176.300 0.020 0.000 1.120 288 M CA 0.778 56.074 55.300 -0.007 0.000 1.166 288 M CB 0.353 32.918 32.600 -0.058 0.000 1.349 288 M HN -0.025 nan 8.290 nan 0.000 0.463 289 L N 1.679 122.880 121.223 -0.038 0.000 2.934 289 L HA 0.235 4.995 4.340 0.699 0.000 0.233 289 L C -0.677 176.368 176.870 0.292 0.000 1.358 289 L CA -0.585 54.205 54.840 -0.084 0.000 1.233 289 L CB -0.436 41.576 42.059 -0.080 0.000 1.594 289 L HN -0.056 nan 8.230 nan 0.000 0.439 290 V N 0.477 120.605 119.914 0.358 0.000 2.472 290 V HA 0.108 4.647 4.120 0.699 0.000 0.290 290 V C 1.054 177.369 176.094 0.367 0.000 1.037 290 V CA -0.529 61.951 62.300 0.300 0.000 0.908 290 V CB 2.513 34.427 31.823 0.152 0.000 0.985 290 V HN 0.316 nan 8.190 nan 0.000 0.454 291 L N 2.263 123.631 121.223 0.242 0.000 2.017 291 L HA 0.008 4.767 4.340 0.699 0.000 0.208 291 L C 1.396 178.278 176.870 0.019 0.000 1.073 291 L CA 1.643 56.531 54.840 0.081 0.000 0.745 291 L CB -0.384 41.704 42.059 0.049 0.000 0.894 291 L HN 0.785 nan 8.230 nan 0.000 0.432 292 D N -1.024 119.405 120.400 0.049 0.000 2.348 292 D HA -0.030 5.029 4.640 0.699 0.000 0.259 292 D C 1.385 177.709 176.300 0.039 0.000 1.296 292 D CA 0.662 54.681 54.000 0.030 0.000 0.931 292 D CB 0.987 41.813 40.800 0.043 0.000 1.067 292 D HN 0.342 nan 8.370 nan 0.000 0.503 293 S N 2.745 118.446 115.700 0.002 0.000 2.440 293 S HA -0.199 4.690 4.470 0.699 0.000 0.238 293 S C 1.132 175.756 174.600 0.040 0.000 1.010 293 S CA 0.716 58.925 58.200 0.015 0.000 0.972 293 S CB 0.099 63.272 63.200 -0.046 0.000 0.774 293 S HN 0.447 nan 8.310 nan 0.000 0.501 294 D N 1.579 122.005 120.400 0.045 0.000 2.264 294 D HA 0.015 5.075 4.640 0.699 0.000 0.208 294 D C 1.461 177.795 176.300 0.056 0.000 0.966 294 D CA 0.823 54.858 54.000 0.059 0.000 0.864 294 D CB -0.023 40.818 40.800 0.069 0.000 0.933 294 D HN 0.422 nan 8.370 nan 0.000 0.499 295 K N 0.292 120.726 120.400 0.057 0.000 2.358 295 K HA 0.116 4.856 4.320 0.699 0.000 0.200 295 K C 0.826 177.465 176.600 0.065 0.000 1.030 295 K CA -0.314 56.007 56.287 0.056 0.000 1.097 295 K CB 1.064 33.594 32.500 0.050 0.000 0.862 295 K HN 0.033 nan 8.250 nan 0.000 0.534 296 R N 1.612 122.161 120.500 0.082 0.000 2.590 296 R HA 0.159 4.918 4.340 0.699 0.000 0.274 296 R C 0.114 176.467 176.300 0.088 0.000 1.061 296 R CA -0.122 56.039 56.100 0.102 0.000 1.081 296 R CB 0.313 30.697 30.300 0.140 0.000 0.984 296 R HN 0.063 nan 8.270 nan 0.000 0.448 297 I N 3.256 123.875 120.570 0.082 0.000 2.752 297 I HA -0.042 4.548 4.170 0.699 0.000 0.287 297 I C 0.563 176.737 176.117 0.096 0.000 1.188 297 I CA 0.399 61.748 61.300 0.082 0.000 1.427 297 I CB 0.888 38.933 38.000 0.075 0.000 1.365 297 I HN 0.795 nan 8.210 nan 0.000 0.585 298 T N 3.639 118.251 114.554 0.097 0.000 2.881 298 T HA 0.468 5.237 4.350 0.699 0.000 0.278 298 T C 1.036 175.804 174.700 0.114 0.000 0.982 298 T CA -0.169 61.998 62.100 0.113 0.000 0.989 298 T CB 1.611 70.540 68.868 0.103 0.000 1.058 298 T HN 0.703 nan 8.240 nan 0.000 0.529 299 A N 0.933 123.834 122.820 0.135 0.000 1.902 299 A HA 0.187 4.926 4.320 0.699 0.000 0.217 299 A C 2.638 180.251 177.584 0.048 0.000 1.181 299 A CA 1.889 53.967 52.037 0.069 0.000 0.623 299 A CB -1.583 17.435 19.000 0.031 0.000 0.818 299 A HN 1.243 nan 8.150 nan 0.000 0.443 300 A N -0.638 122.226 122.820 0.074 0.000 1.877 300 A HA -0.213 4.527 4.320 0.699 0.000 0.216 300 A C 2.120 179.751 177.584 0.078 0.000 1.186 300 A CA 1.676 53.758 52.037 0.075 0.000 0.620 300 A CB -0.640 18.413 19.000 0.089 0.000 0.822 300 A HN 0.649 nan 8.150 nan 0.000 0.443 301 Q N -0.607 119.245 119.800 0.087 0.000 2.124 301 Q HA -0.081 4.678 4.340 0.699 0.000 0.202 301 Q C 2.342 178.415 176.000 0.122 0.000 0.977 301 Q CA 1.305 57.164 55.803 0.094 0.000 0.850 301 Q CB -0.389 28.404 28.738 0.093 0.000 0.901 301 Q HN 0.689 nan 8.270 nan 0.000 0.429 302 A N 0.871 123.769 122.820 0.130 0.000 1.930 302 A HA -0.121 4.618 4.320 0.699 0.000 0.217 302 A C 2.035 179.787 177.584 0.280 0.000 1.175 302 A CA 0.881 53.041 52.037 0.206 0.000 0.627 302 A CB -0.571 18.526 19.000 0.162 0.000 0.815 302 A HN 0.289 nan 8.150 nan 0.000 0.443 303 L N -0.929 120.354 121.223 0.100 0.000 2.187 303 L HA -0.186 4.573 4.340 0.699 0.000 0.213 303 L C 2.659 179.447 176.870 -0.137 0.000 1.100 303 L CA 0.998 55.858 54.840 0.034 0.000 0.765 303 L CB -0.322 41.743 42.059 0.010 0.000 0.904 303 L HN 0.442 nan 8.230 nan 0.000 0.437 304 A N -2.343 120.368 122.820 -0.182 0.000 2.275 304 A HA -0.040 4.700 4.320 0.699 0.000 0.212 304 A C 0.871 178.462 177.584 0.011 0.000 1.201 304 A CA -0.171 51.669 52.037 -0.329 0.000 0.843 304 A CB -0.599 18.333 19.000 -0.113 0.000 0.873 304 A HN 0.309 nan 8.150 nan 0.000 0.492 305 H N 0.224 119.354 119.070 0.101 0.000 2.848 305 H HA 0.302 5.277 4.556 0.699 0.000 0.341 305 H C 1.430 176.815 175.328 0.095 0.000 1.060 305 H CA 0.444 56.557 56.048 0.108 0.000 1.444 305 H CB 1.201 31.043 29.762 0.133 0.000 1.446 305 H HN 0.171 nan 8.280 nan 0.000 0.583 306 A N 5.175 127.876 122.820 -0.197 0.000 2.042 306 A HA -0.282 4.458 4.320 0.699 0.000 0.222 306 A C 1.932 179.573 177.584 0.096 0.000 1.167 306 A CA 1.527 53.535 52.037 -0.049 0.000 0.649 306 A CB -0.977 17.935 19.000 -0.146 0.000 0.809 306 A HN 0.860 nan 8.150 nan 0.000 0.457 307 Y N -0.818 119.542 120.300 0.101 0.000 2.403 307 Y HA -0.124 4.845 4.550 0.698 0.000 0.291 307 Y C 0.774 176.491 175.900 -0.304 0.000 1.143 307 Y CA 1.132 59.126 58.100 -0.177 0.000 1.257 307 Y CB -0.212 37.979 38.460 -0.449 0.000 0.984 307 Y HN 0.305 nan 8.280 nan 0.000 0.550 308 F N -1.281 118.786 119.950 0.194 0.000 2.668 308 F HA 0.416 5.364 4.527 0.702 0.000 0.301 308 F C 1.924 177.784 175.800 0.100 0.000 1.106 308 F CA 0.002 58.087 58.000 0.141 0.000 1.289 308 F CB -0.859 38.335 39.000 0.323 0.000 1.006 308 F HN 0.034 nan 8.300 nan 0.000 0.535 309 A N 0.200 123.111 122.820 0.153 0.000 1.940 309 A HA -0.298 4.441 4.320 0.699 0.000 0.221 309 A C 2.140 179.723 177.584 -0.002 0.000 1.190 309 A CA 2.008 54.100 52.037 0.093 0.000 0.647 309 A CB -0.588 18.428 19.000 0.026 0.000 0.821 309 A HN 0.501 nan 8.150 nan 0.000 0.457 310 Q N -2.731 116.996 119.800 -0.123 0.000 2.436 310 Q HA -0.083 4.677 4.340 0.699 0.000 0.209 310 Q C 0.974 176.621 176.000 -0.588 0.000 0.965 310 Q CA 1.281 56.858 55.803 -0.377 0.000 0.910 310 Q CB -0.068 28.339 28.738 -0.552 0.000 0.980 310 Q HN 0.937 nan 8.270 nan 0.000 0.491 311 Y N -2.551 117.661 120.300 -0.147 0.000 2.452 311 Y HA 0.106 5.075 4.550 0.699 0.000 0.262 311 Y C 0.555 176.222 175.900 -0.390 0.000 1.089 311 Y CA -0.665 57.207 58.100 -0.381 0.000 1.262 311 Y CB 0.364 38.374 38.460 -0.750 0.000 1.236 311 Y HN 0.076 nan 8.280 nan 0.000 0.512 312 H N 2.058 121.080 119.070 -0.080 0.000 3.070 312 H HA 0.163 5.138 4.556 0.698 0.000 0.313 312 H C -0.940 174.459 175.328 0.118 0.000 0.997 312 H CA 0.206 56.339 56.048 0.142 0.000 1.438 312 H CB 0.295 30.205 29.762 0.247 0.000 1.455 312 H HN 0.082 nan 8.280 nan 0.000 0.575 313 D N 7.183 127.444 120.400 -0.232 0.000 2.336 313 D HA 0.157 5.216 4.640 0.699 0.000 0.248 313 D C -2.003 174.159 176.300 -0.230 0.000 1.326 313 D CA -2.049 51.795 54.000 -0.260 0.000 0.973 313 D CB 1.339 42.113 40.800 -0.045 0.000 1.255 313 D HN 0.361 nan 8.370 nan 0.000 0.558 314 P HA -0.142 nan 4.420 nan 0.000 0.218 314 P C 0.377 177.686 177.300 0.015 0.000 1.146 314 P CA 0.982 64.042 63.100 -0.067 0.000 0.820 314 P CB 0.529 32.213 31.700 -0.026 0.000 0.778 315 D N -0.798 119.595 120.400 -0.011 0.000 2.340 315 D HA -0.026 5.033 4.640 0.699 0.000 0.220 315 D C 0.334 176.654 176.300 0.033 0.000 1.039 315 D CA 0.740 54.751 54.000 0.017 0.000 0.866 315 D CB -0.002 40.800 40.800 0.004 0.000 0.913 315 D HN 0.227 nan 8.370 nan 0.000 0.523 316 D N 0.602 121.029 120.400 0.046 0.000 2.945 316 D HA 0.088 5.147 4.640 0.699 0.000 0.369 316 D C -0.764 175.597 176.300 0.103 0.000 1.294 316 D CA -0.156 53.880 54.000 0.061 0.000 0.778 316 D CB 0.006 40.836 40.800 0.051 0.000 1.188 316 D HN -0.129 nan 8.370 nan 0.000 0.479 317 E N 1.538 121.811 120.200 0.123 0.000 3.626 317 E HA 0.192 4.961 4.350 0.699 0.000 0.245 317 E C -2.442 174.264 176.600 0.177 0.000 1.236 317 E CA -1.417 55.081 56.400 0.163 0.000 1.072 317 E CB 1.303 31.113 29.700 0.183 0.000 1.309 317 E HN 0.266 nan 8.360 nan 0.000 0.400 318 P HA -0.028 nan 4.420 nan 0.000 0.268 318 P C 0.264 177.751 177.300 0.311 0.000 1.208 318 P CA -0.078 63.157 63.100 0.226 0.000 0.777 318 P CB 1.053 32.879 31.700 0.210 0.000 0.875 319 V N -0.956 119.093 119.914 0.226 0.000 3.211 319 V HA 0.869 5.408 4.120 0.699 0.000 0.319 319 V C 0.008 176.160 176.094 0.096 0.000 1.096 319 V CA -1.057 61.325 62.300 0.136 0.000 1.029 319 V CB 0.790 32.652 31.823 0.065 0.000 1.137 319 V HN 0.761 nan 8.190 nan 0.000 0.453 320 A N 0.324 123.002 122.820 -0.236 0.000 2.294 320 A HA 0.642 5.381 4.320 0.699 0.000 0.330 320 A C -0.258 177.292 177.584 -0.057 0.000 1.133 320 A CA -0.717 51.099 52.037 -0.367 0.000 0.836 320 A CB 0.369 18.752 19.000 -1.029 0.000 1.190 320 A HN 0.944 nan 8.150 nan 0.000 0.492 321 D N 1.080 121.497 120.400 0.028 0.000 2.368 321 D HA 0.315 5.374 4.640 0.699 0.000 0.240 321 D C -2.282 174.148 176.300 0.217 0.000 1.169 321 D CA -0.531 53.538 54.000 0.116 0.000 0.906 321 D CB -0.019 40.855 40.800 0.125 0.000 1.187 321 D HN 0.198 nan 8.370 nan 0.000 0.435 322 P HA -0.009 nan 4.420 nan 0.000 0.266 322 P C -0.840 176.562 177.300 0.170 0.000 1.195 322 P CA 0.220 63.398 63.100 0.129 0.000 0.768 322 P CB 0.190 31.939 31.700 0.081 0.000 0.838 323 Y N 2.067 122.297 120.300 -0.117 0.000 2.331 323 Y HA 0.323 5.145 4.550 0.454 0.000 0.334 323 Y C -0.478 175.342 175.900 -0.133 0.000 0.960 323 Y CA -1.441 56.473 58.100 -0.310 0.000 1.130 323 Y CB 1.026 39.159 38.460 -0.545 0.000 1.164 323 Y HN 0.237 nan 8.280 nan 0.000 0.458 324 D N 4.956 125.028 120.400 -0.546 0.000 2.422 324 D HA 0.124 5.183 4.640 0.699 0.000 0.227 324 D C -0.130 175.864 176.300 -0.509 0.000 1.190 324 D CA 0.280 54.050 54.000 -0.383 0.000 0.905 324 D CB 0.764 41.466 40.800 -0.163 0.000 1.034 324 D HN 0.792 nan 8.370 nan 0.000 0.507 325 Q N 1.412 120.968 119.800 -0.408 0.000 2.280 325 Q HA 0.011 4.771 4.340 0.699 0.000 0.201 325 Q C 1.778 177.594 176.000 -0.307 0.000 0.890 325 Q CA -0.092 55.495 55.803 -0.361 0.000 0.947 325 Q CB 0.374 28.939 28.738 -0.288 0.000 1.081 325 Q HN 0.515 nan 8.270 nan 0.000 0.502 326 S N 0.965 116.593 115.700 -0.120 0.000 2.420 326 S HA -0.252 4.637 4.470 0.699 0.000 0.237 326 S C 1.748 176.339 174.600 -0.015 0.000 1.023 326 S CA 1.326 59.489 58.200 -0.062 0.000 0.991 326 S CB -0.824 62.376 63.200 -0.001 0.000 0.792 326 S HN 0.638 nan 8.310 nan 0.000 0.488 327 F N 2.408 122.411 119.950 0.089 0.000 2.307 327 F HA 0.059 4.990 4.527 0.675 0.000 0.301 327 F C 2.013 177.976 175.800 0.271 0.000 1.076 327 F CA 1.121 59.261 58.000 0.233 0.000 1.383 327 F CB -0.705 38.545 39.000 0.417 0.000 1.055 327 F HN 0.063 nan 8.300 nan 0.000 0.526 328 E N 1.062 120.806 120.200 -0.759 0.000 2.160 328 E HA -0.177 4.593 4.350 0.699 0.000 0.195 328 E C 2.241 178.774 176.600 -0.110 0.000 0.991 328 E CA 1.513 57.607 56.400 -0.510 0.000 0.810 328 E CB -0.512 28.855 29.700 -0.555 0.000 0.742 328 E HN 0.648 nan 8.360 nan 0.000 0.466 329 S N 0.074 115.739 115.700 -0.058 0.000 2.631 329 S HA 0.120 5.010 4.470 0.699 0.000 0.217 329 S C 0.781 175.426 174.600 0.075 0.000 0.958 329 S CA -0.293 57.909 58.200 0.004 0.000 0.920 329 S CB 0.104 63.293 63.200 -0.020 0.000 0.776 329 S HN 0.003 nan 8.310 nan 0.000 0.517 330 R N 1.718 122.320 120.500 0.169 0.000 2.404 330 R HA 0.408 5.167 4.340 0.699 0.000 0.291 330 R C -1.159 175.307 176.300 0.275 0.000 1.025 330 R CA -0.415 55.797 56.100 0.186 0.000 0.991 330 R CB 0.574 30.970 30.300 0.161 0.000 1.053 330 R HN 0.310 nan 8.270 nan 0.000 0.479 331 D N 4.565 125.053 120.400 0.146 0.000 2.460 331 D HA 0.254 5.313 4.640 0.699 0.000 0.232 331 D C -0.164 176.166 176.300 0.051 0.000 1.079 331 D CA -0.113 53.986 54.000 0.164 0.000 0.864 331 D CB 1.254 42.111 40.800 0.095 0.000 1.048 331 D HN 0.202 nan 8.370 nan 0.000 0.523 332 L N 0.737 121.982 121.223 0.037 0.000 2.271 332 L HA 0.535 5.294 4.340 0.699 0.000 0.265 332 L C 0.332 177.137 176.870 -0.109 0.000 1.013 332 L CA -1.186 53.481 54.840 -0.288 0.000 0.820 332 L CB 1.507 42.943 42.059 -1.039 0.000 1.352 332 L HN 0.031 nan 8.230 nan 0.000 0.443 333 L N 1.033 122.159 121.223 -0.163 0.000 2.439 333 L HA 0.231 4.990 4.340 0.699 0.000 0.261 333 L C 1.368 178.269 176.870 0.051 0.000 1.153 333 L CA -0.115 54.711 54.840 -0.024 0.000 0.808 333 L CB 1.260 43.289 42.059 -0.049 0.000 1.126 333 L HN 0.633 nan 8.230 nan 0.000 0.460 334 I N 0.780 121.437 120.570 0.146 0.000 2.194 334 I HA -0.341 4.248 4.170 0.699 0.000 0.246 334 I C 1.565 177.760 176.117 0.131 0.000 1.093 334 I CA 2.066 63.494 61.300 0.214 0.000 1.355 334 I CB 0.142 38.229 38.000 0.146 0.000 1.046 334 I HN 0.800 nan 8.210 nan 0.000 0.413 335 D N 0.405 120.821 120.400 0.026 0.000 2.178 335 D HA -0.202 4.858 4.640 0.699 0.000 0.201 335 D C 2.008 178.273 176.300 -0.058 0.000 0.980 335 D CA 1.278 55.258 54.000 -0.033 0.000 0.842 335 D CB -0.109 40.661 40.800 -0.049 0.000 0.948 335 D HN 0.517 nan 8.370 nan 0.000 0.472 336 E N -0.331 119.805 120.200 -0.106 0.000 2.107 336 E HA -0.121 4.648 4.350 0.699 0.000 0.191 336 E C 1.753 178.233 176.600 -0.200 0.000 0.982 336 E CA 0.629 56.902 56.400 -0.211 0.000 0.809 336 E CB -0.154 29.333 29.700 -0.355 0.000 0.756 336 E HN 0.475 nan 8.360 nan 0.000 0.459 337 W N 1.683 122.948 121.300 -0.059 0.000 2.381 337 W HA -0.114 4.958 4.660 0.687 0.000 0.301 337 W C 2.526 179.055 176.519 0.016 0.000 1.205 337 W CA 0.689 57.997 57.345 -0.062 0.000 1.285 337 W CB 0.043 29.534 29.460 0.052 0.000 1.133 337 W HN -0.015 nan 8.180 nan 0.000 0.521 338 K N 0.301 120.821 120.400 0.200 0.000 2.063 338 K HA -0.243 4.497 4.320 0.699 0.000 0.208 338 K C 2.307 178.949 176.600 0.071 0.000 1.048 338 K CA 1.908 58.101 56.287 -0.156 0.000 0.928 338 K CB -0.559 31.610 32.500 -0.553 0.000 0.713 338 K HN -0.019 nan 8.250 nan 0.000 0.442 339 S N 0.386 116.106 115.700 0.034 0.000 2.368 339 S HA -0.084 4.806 4.470 0.699 0.000 0.225 339 S C 1.920 176.587 174.600 0.111 0.000 1.030 339 S CA 1.129 59.365 58.200 0.061 0.000 0.999 339 S CB -0.268 62.923 63.200 -0.016 0.000 0.844 339 S HN 0.377 nan 8.310 nan 0.000 0.459 340 L N 0.725 121.976 121.223 0.047 0.000 2.083 340 L HA -0.097 4.662 4.340 0.699 0.000 0.209 340 L C 2.779 179.818 176.870 0.282 0.000 1.083 340 L CA 1.593 56.450 54.840 0.029 0.000 0.752 340 L CB -1.022 40.831 42.059 -0.343 0.000 0.899 340 L HN 0.339 nan 8.230 nan 0.000 0.433 341 T N -1.457 113.346 114.554 0.416 0.000 2.746 341 T HA -0.244 4.525 4.350 0.699 0.000 0.267 341 T C 1.706 176.624 174.700 0.363 0.000 1.039 341 T CA 1.322 63.767 62.100 0.575 0.000 1.142 341 T CB -0.356 68.984 68.868 0.787 0.000 0.866 341 T HN 0.261 nan 8.240 nan 0.000 0.444 342 Y N 2.523 122.859 120.300 0.060 0.000 2.128 342 Y HA -0.181 4.790 4.550 0.702 0.000 0.284 342 Y C 2.081 177.873 175.900 -0.181 0.000 1.154 342 Y CA 1.312 59.156 58.100 -0.427 0.000 1.149 342 Y CB -0.519 37.633 38.460 -0.513 0.000 0.976 342 Y HN 0.188 nan 8.280 nan 0.000 0.505 343 D N -0.109 120.278 120.400 -0.022 0.000 2.149 343 D HA -0.169 4.891 4.640 0.699 0.000 0.198 343 D C 1.971 178.250 176.300 -0.035 0.000 0.990 343 D CA 1.387 55.351 54.000 -0.060 0.000 0.839 343 D CB -0.167 40.657 40.800 0.039 0.000 0.948 343 D HN 0.439 nan 8.370 nan 0.000 0.460 344 E N 0.535 120.772 120.200 0.062 0.000 2.110 344 E HA -0.086 4.684 4.350 0.699 0.000 0.193 344 E C 2.462 179.092 176.600 0.051 0.000 0.988 344 E CA 0.224 56.674 56.400 0.083 0.000 0.804 344 E CB -0.174 29.595 29.700 0.116 0.000 0.745 344 E HN 0.180 nan 8.360 nan 0.000 0.458 345 V N 1.806 121.702 119.914 -0.030 0.000 2.270 345 V HA -0.235 4.304 4.120 0.699 0.000 0.245 345 V C 2.379 178.441 176.094 -0.052 0.000 1.043 345 V CA 1.217 63.486 62.300 -0.051 0.000 1.014 345 V CB -0.415 31.323 31.823 -0.141 0.000 0.645 345 V HN 0.188 nan 8.190 nan 0.000 0.447 346 I N 1.497 121.930 120.570 -0.228 0.000 2.208 346 I HA -0.196 4.393 4.170 0.699 0.000 0.245 346 I C 2.584 178.677 176.117 -0.039 0.000 1.097 346 I CA 2.347 63.531 61.300 -0.194 0.000 1.363 346 I CB -1.608 36.195 38.000 -0.328 0.000 1.051 346 I HN 0.560 nan 8.210 nan 0.000 0.413 347 S N 0.187 115.883 115.700 -0.007 0.000 2.607 347 S HA -0.066 4.824 4.470 0.699 0.000 0.224 347 S C 0.806 175.450 174.600 0.075 0.000 0.969 347 S CA -0.402 57.815 58.200 0.028 0.000 0.927 347 S CB -1.017 62.200 63.200 0.029 0.000 0.772 347 S HN 0.223 nan 8.310 nan 0.000 0.533 348 F N 2.947 122.889 119.950 -0.013 0.000 2.608 348 F HA 0.355 5.292 4.527 0.683 0.000 0.380 348 F C -0.279 175.531 175.800 0.016 0.000 1.083 348 F CA -0.398 57.608 58.000 0.010 0.000 1.266 348 F CB 0.578 39.592 39.000 0.023 0.000 1.076 348 F HN -0.073 nan 8.300 nan 0.000 0.574 349 V N 8.594 127.979 119.914 -0.881 0.000 2.357 349 V HA 0.298 4.838 4.120 0.699 0.000 0.284 349 V C -1.969 173.511 176.094 -1.024 0.000 1.018 349 V CA -1.844 60.052 62.300 -0.673 0.000 0.841 349 V CB 1.159 32.777 31.823 -0.342 0.000 0.991 349 V HN 0.685 nan 8.190 nan 0.000 0.437 350 P HA 0.200 nan 4.420 nan 0.000 0.268 350 P C -2.556 174.634 177.300 -0.184 0.000 1.208 350 P CA -0.567 62.368 63.100 -0.274 0.000 0.777 350 P CB -0.060 31.630 31.700 -0.018 0.000 0.875 351 P HA 0.333 nan 4.420 nan 0.000 0.279 351 P C -2.406 174.896 177.300 0.003 0.000 1.252 351 P CA -1.476 61.615 63.100 -0.014 0.000 0.811 351 P CB -0.709 31.021 31.700 0.051 0.000 1.035 352 P HA 0.104 nan 4.420 nan 0.000 0.268 352 P C -0.270 177.046 177.300 0.026 0.000 1.204 352 P CA 0.025 63.129 63.100 0.005 0.000 0.768 352 P CB 0.231 31.931 31.700 0.000 0.000 0.842 353 L N 2.814 124.051 121.223 0.022 0.000 2.573 353 L HA -0.004 4.755 4.340 0.699 0.000 0.290 353 L C 0.826 177.718 176.870 0.037 0.000 1.247 353 L CA 0.960 55.820 54.840 0.033 0.000 0.876 353 L CB -0.094 41.975 42.059 0.017 0.000 1.123 353 L HN 0.411 nan 8.230 nan 0.000 0.505 354 D N 0.000 120.434 120.400 0.056 0.000 6.856 354 D HA 0.000 5.059 4.640 0.699 0.000 0.175 354 D CA 0.000 54.022 54.000 0.037 0.000 0.868 354 D CB 0.000 40.830 40.800 0.049 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683