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 3l2f_1_I DATA FIRST_RESID 25 DATA SEQUENCE FKAADNFPDL SKHNNVMASQ LTKELYEKYW DKVTPNGVTF DKCIQTGVDN DATA SEQUENCE PGNKFYGKKT GCVFGDEYSY ECYKEFFDKC IEEIHHFKPS DKHPAPDLDH DATA SEQUENCE NKLVGGVFED KYVKSCRIRC GRSVKGVCLP PAMSRAERRL VEKVVSDALG DATA SEQUENCE GLKGDLAGKY YPLTTMNEKD QEQLIEDHFL FEKPTGALLT TSGCARDWPD DATA SEQUENCE GRGIWHNNEK NFLVWINEED HIRVISMQKG GDLKAVFSRF ARGLLEVERL DATA SEQUENCE MKECGHGLMH NDRLGYICTC PTNMGTVVRA SVHLRLAFLE KHPRFDEMLG DATA SEQUENCE KLRLGKRGTG GESSLATDST YDISNWARLG KSERELVQVL VDGVNLLIAC DATA SEQUENCE DKKLEAGQSI DDMIPK 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 25 F HA 0.000 nan 4.527 nan 0.000 0.279 25 F C 0.000 175.932 175.800 0.220 0.000 0.967 25 F CA 0.000 58.103 58.000 0.172 0.000 1.383 25 F CB 0.000 39.110 39.000 0.183 0.000 1.145 26 K N -0.001 120.605 120.400 0.345 0.000 2.240 26 K HA 0.771 5.091 4.320 0.000 0.000 0.237 26 K C 0.501 176.982 176.600 -0.198 0.000 1.027 26 K CA -0.149 56.242 56.287 0.174 0.000 0.937 26 K CB 1.282 33.830 32.500 0.081 0.000 1.171 26 K HN 0.629 nan 8.250 nan 0.000 0.479 27 A N 0.564 123.113 122.820 -0.451 0.000 1.970 27 A HA -0.041 4.279 4.320 0.000 0.000 0.216 27 A C 2.106 179.458 177.584 -0.387 0.000 1.170 27 A CA 1.696 53.057 52.037 -1.125 0.000 0.645 27 A CB -0.733 17.690 19.000 -0.961 0.000 0.816 27 A HN 0.741 nan 8.150 nan 0.000 0.447 28 A N 0.453 123.155 122.820 -0.197 0.000 1.908 28 A HA -0.211 4.109 4.320 0.000 0.000 0.218 28 A C 1.688 179.218 177.584 -0.090 0.000 1.181 28 A CA 1.853 53.819 52.037 -0.119 0.000 0.627 28 A CB -0.602 18.340 19.000 -0.098 0.000 0.818 28 A HN 0.448 nan 8.150 nan 0.000 0.445 29 D N -0.827 119.522 120.400 -0.084 0.000 2.221 29 D HA -0.133 4.507 4.640 0.000 0.000 0.204 29 D C 1.313 177.522 176.300 -0.152 0.000 0.982 29 D CA 1.540 55.508 54.000 -0.053 0.000 0.857 29 D CB -0.252 40.611 40.800 0.105 0.000 0.934 29 D HN 0.621 nan 8.370 nan 0.000 0.475 30 N N -1.323 117.263 118.700 -0.189 0.000 2.171 30 N HA 0.026 4.766 4.740 0.000 0.000 0.212 30 N C -0.404 174.980 175.510 -0.210 0.000 1.184 30 N CA -0.356 52.597 53.050 -0.161 0.000 0.888 30 N CB 0.289 38.728 38.487 -0.081 0.000 1.038 30 N HN -0.124 nan 8.380 nan 0.000 0.517 31 F N 2.895 122.579 119.950 -0.444 0.000 2.572 31 F HA 0.231 4.758 4.527 0.000 0.000 0.370 31 F C -1.722 173.796 175.800 -0.469 0.000 1.103 31 F CA -1.586 55.977 58.000 -0.727 0.000 1.286 31 F CB 0.428 39.115 39.000 -0.521 0.000 1.105 31 F HN 0.107 nan 8.300 nan 0.000 0.583 32 P HA 0.099 nan 4.420 nan 0.000 0.281 32 P C -1.446 175.621 177.300 -0.388 0.000 1.249 32 P CA -0.452 62.284 63.100 -0.606 0.000 0.810 32 P CB 0.988 32.289 31.700 -0.664 0.000 1.008 33 D N 1.755 122.049 120.400 -0.177 0.000 2.393 33 D HA 0.142 4.782 4.640 0.000 0.000 0.232 33 D C 0.170 176.462 176.300 -0.014 0.000 1.192 33 D CA -0.113 53.862 54.000 -0.041 0.000 0.882 33 D CB -0.259 40.545 40.800 0.006 0.000 1.038 33 D HN 0.212 nan 8.370 nan 0.000 0.499 34 L N 3.057 124.272 121.223 -0.012 0.000 2.984 34 L HA 0.146 4.486 4.340 0.000 0.000 0.246 34 L C 1.904 178.898 176.870 0.207 0.000 1.268 34 L CA -0.300 54.577 54.840 0.062 0.000 1.054 34 L CB 0.006 41.990 42.059 -0.125 0.000 1.393 34 L HN 0.242 nan 8.230 nan 0.000 0.532 35 S N 0.811 116.604 115.700 0.155 0.000 2.377 35 S HA -0.238 4.232 4.470 0.000 0.000 0.224 35 S C 1.870 176.517 174.600 0.078 0.000 1.042 35 S CA 1.763 60.019 58.200 0.093 0.000 1.086 35 S CB -0.058 63.172 63.200 0.050 0.000 0.995 35 S HN 0.512 nan 8.310 nan 0.000 0.428 36 K N 0.177 120.595 120.400 0.030 0.000 2.366 36 K HA 0.041 4.361 4.320 0.000 0.000 0.198 36 K C -0.074 176.454 176.600 -0.120 0.000 1.044 36 K CA 0.424 56.646 56.287 -0.109 0.000 0.973 36 K CB -0.125 32.227 32.500 -0.247 0.000 0.767 36 K HN 0.481 nan 8.250 nan 0.000 0.475 37 H N 0.845 119.910 119.070 -0.009 0.000 2.683 37 H HA 0.115 4.671 4.556 0.000 0.000 0.339 37 H C -0.546 174.787 175.328 0.009 0.000 1.081 37 H CA 0.081 56.126 56.048 -0.005 0.000 1.432 37 H CB 0.498 30.251 29.762 -0.015 0.000 1.462 37 H HN 0.009 nan 8.280 nan 0.000 0.557 38 N N 2.262 121.028 118.700 0.110 0.000 2.841 38 N HA 0.119 4.859 4.740 0.000 0.000 0.257 38 N C -1.343 174.225 175.510 0.096 0.000 1.396 38 N CA -0.612 52.490 53.050 0.086 0.000 0.823 38 N CB 0.068 38.584 38.487 0.048 0.000 1.162 38 N HN 0.726 nan 8.380 nan 0.000 0.503 39 N N -1.346 117.420 118.700 0.110 0.000 2.571 39 N HA 0.279 5.019 4.740 0.000 0.000 0.273 39 N C 0.528 176.097 175.510 0.099 0.000 1.340 39 N CA -0.920 52.192 53.050 0.103 0.000 0.789 39 N CB 0.800 39.346 38.487 0.099 0.000 1.514 39 N HN -0.183 nan 8.380 nan 0.000 0.499 40 V N -0.401 119.573 119.914 0.101 0.000 2.295 40 V HA -0.235 3.885 4.120 0.000 0.000 0.246 40 V C 2.453 178.610 176.094 0.105 0.000 1.049 40 V CA 1.742 64.101 62.300 0.098 0.000 1.024 40 V CB -0.806 31.072 31.823 0.092 0.000 0.648 40 V HN 0.760 nan 8.190 nan 0.000 0.447 41 M N 0.810 120.480 119.600 0.117 0.000 2.113 41 M HA -0.291 4.189 4.480 0.000 0.000 0.255 41 M C 2.154 178.539 176.300 0.142 0.000 1.073 41 M CA 2.905 58.312 55.300 0.178 0.000 1.091 41 M CB -0.755 31.899 32.600 0.091 0.000 1.309 41 M HN 0.388 nan 8.290 nan 0.000 0.407 42 A N -1.201 121.660 122.820 0.068 0.000 2.015 42 A HA -0.080 4.240 4.320 0.000 0.000 0.219 42 A C 2.152 179.793 177.584 0.095 0.000 1.163 42 A CA 1.903 53.971 52.037 0.051 0.000 0.646 42 A CB -0.665 18.368 19.000 0.055 0.000 0.806 42 A HN 0.647 nan 8.150 nan 0.000 0.448 43 S N -0.592 115.170 115.700 0.104 0.000 2.461 43 S HA -0.054 4.416 4.470 0.000 0.000 0.228 43 S C 1.853 176.524 174.600 0.118 0.000 1.005 43 S CA 1.014 59.274 58.200 0.100 0.000 0.942 43 S CB -0.014 63.239 63.200 0.088 0.000 0.776 43 S HN 0.595 nan 8.310 nan 0.000 0.514 44 Q N -0.077 119.816 119.800 0.155 0.000 2.402 44 Q HA 0.326 4.666 4.340 0.000 0.000 0.231 44 Q C 0.280 176.466 176.000 0.310 0.000 0.888 44 Q CA -0.043 55.875 55.803 0.191 0.000 0.938 44 Q CB -0.403 28.399 28.738 0.107 0.000 1.086 44 Q HN 0.372 nan 8.270 nan 0.000 0.543 45 L N 2.898 124.332 121.223 0.351 0.000 2.410 45 L HA 0.212 4.552 4.340 0.000 0.000 0.273 45 L C 0.078 177.130 176.870 0.303 0.000 1.144 45 L CA 0.458 55.510 54.840 0.354 0.000 0.863 45 L CB 0.700 42.870 42.059 0.186 0.000 1.140 45 L HN 0.138 nan 8.230 nan 0.000 0.463 46 T N 0.740 115.475 114.554 0.302 0.000 2.930 46 T HA 0.437 4.787 4.350 0.000 0.000 0.290 46 T C 0.867 175.694 174.700 0.212 0.000 1.052 46 T CA -0.744 61.483 62.100 0.211 0.000 1.017 46 T CB 1.345 70.288 68.868 0.124 0.000 1.137 46 T HN 0.633 nan 8.240 nan 0.000 0.511 47 K N 0.165 120.525 120.400 -0.066 0.000 2.211 47 K HA -0.054 4.266 4.320 0.000 0.000 0.203 47 K C 2.131 178.705 176.600 -0.043 0.000 1.050 47 K CA 1.197 57.321 56.287 -0.271 0.000 0.945 47 K CB 0.035 32.201 32.500 -0.557 0.000 0.732 47 K HN 0.792 nan 8.250 nan 0.000 0.451 48 E N 1.239 121.427 120.200 -0.021 0.000 2.072 48 E HA -0.152 4.198 4.350 0.000 0.000 0.190 48 E C 1.923 178.511 176.600 -0.019 0.000 0.982 48 E CA 0.721 57.108 56.400 -0.021 0.000 0.803 48 E CB 0.057 29.743 29.700 -0.024 0.000 0.755 48 E HN 0.258 nan 8.360 nan 0.000 0.453 49 L N 0.142 121.382 121.223 0.029 0.000 2.093 49 L HA -0.170 4.170 4.340 0.000 0.000 0.208 49 L C 2.542 179.392 176.870 -0.034 0.000 1.085 49 L CA 1.176 56.003 54.840 -0.021 0.000 0.755 49 L CB -0.420 41.721 42.059 0.138 0.000 0.904 49 L HN 0.253 nan 8.230 nan 0.000 0.435 50 Y N 0.424 120.751 120.300 0.044 0.000 2.242 50 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 50 Y C 2.666 178.615 175.900 0.083 0.000 1.137 50 Y CA 1.462 59.637 58.100 0.124 0.000 1.181 50 Y CB 0.060 38.725 38.460 0.343 0.000 0.989 50 Y HN 0.120 nan 8.280 nan 0.000 0.527 51 E N 0.818 121.063 120.200 0.075 0.000 2.204 51 E HA -0.225 4.125 4.350 0.000 0.000 0.194 51 E C 1.972 178.619 176.600 0.079 0.000 0.989 51 E CA 1.082 57.513 56.400 0.051 0.000 0.824 51 E CB -0.082 29.628 29.700 0.017 0.000 0.756 51 E HN 0.556 nan 8.360 nan 0.000 0.477 52 K N -1.050 119.290 120.400 -0.100 0.000 2.167 52 K HA -0.087 4.233 4.320 0.000 0.000 0.203 52 K C 1.419 177.876 176.600 -0.238 0.000 1.052 52 K CA 0.850 56.992 56.287 -0.242 0.000 0.956 52 K CB 0.028 32.233 32.500 -0.491 0.000 0.735 52 K HN 0.156 nan 8.250 nan 0.000 0.451 53 Y N -0.843 119.357 120.300 -0.166 0.000 2.483 53 Y HA -0.004 4.546 4.550 0.000 0.000 0.258 53 Y C 1.852 177.656 175.900 -0.159 0.000 1.083 53 Y CA -0.526 57.434 58.100 -0.234 0.000 1.283 53 Y CB 0.214 38.242 38.460 -0.720 0.000 1.178 53 Y HN 0.246 nan 8.280 nan 0.000 0.515 54 W N 2.412 123.545 121.300 -0.277 0.000 2.387 54 W HA -0.175 4.485 4.660 0.000 0.000 0.272 54 W C 0.126 176.591 176.519 -0.090 0.000 1.224 54 W CA 1.632 58.779 57.345 -0.330 0.000 1.210 54 W CB -0.583 28.394 29.460 -0.806 0.000 1.125 54 W HN 0.301 nan 8.180 nan 0.000 0.572 55 D N 0.152 120.176 120.400 -0.626 0.000 2.462 55 D HA 0.108 4.748 4.640 0.000 0.000 0.221 55 D C -0.197 175.980 176.300 -0.205 0.000 1.173 55 D CA -0.205 53.433 54.000 -0.604 0.000 0.831 55 D CB -0.454 39.881 40.800 -0.775 0.000 1.001 55 D HN 0.076 nan 8.370 nan 0.000 0.499 56 K N 1.330 121.720 120.400 -0.017 0.000 2.281 56 K HA 0.363 4.683 4.320 0.000 0.000 0.272 56 K C -0.766 175.926 176.600 0.154 0.000 1.048 56 K CA -0.515 55.824 56.287 0.086 0.000 0.898 56 K CB 1.342 33.959 32.500 0.194 0.000 1.128 56 K HN -0.168 nan 8.250 nan 0.000 0.460 57 V N 2.692 122.644 119.914 0.064 0.000 2.743 57 V HA 0.260 4.380 4.120 0.000 0.000 0.301 57 V C 0.728 176.843 176.094 0.035 0.000 1.057 57 V CA -0.826 61.525 62.300 0.085 0.000 1.006 57 V CB 1.446 33.292 31.823 0.038 0.000 1.024 57 V HN 0.926 nan 8.190 nan 0.000 0.473 58 T N 0.599 115.194 114.554 0.070 0.000 2.881 58 T HA 0.377 4.728 4.350 0.000 0.000 0.278 58 T C -1.957 172.752 174.700 0.014 0.000 0.982 58 T CA -1.947 60.165 62.100 0.020 0.000 0.989 58 T CB 1.516 70.456 68.868 0.120 0.000 1.058 58 T HN 0.470 nan 8.240 nan 0.000 0.529 59 P HA 0.091 nan 4.420 nan 0.000 0.231 59 P C 0.575 177.919 177.300 0.073 0.000 1.158 59 P CA 0.511 63.565 63.100 -0.077 0.000 0.763 59 P CB -0.013 31.489 31.700 -0.330 0.000 0.805 60 N N -1.479 117.322 118.700 0.167 0.000 2.236 60 N HA 0.160 4.900 4.740 0.000 0.000 0.196 60 N C 1.278 176.855 175.510 0.112 0.000 1.114 60 N CA 0.769 53.914 53.050 0.158 0.000 0.859 60 N CB 0.085 38.686 38.487 0.191 0.000 0.982 60 N HN 0.079 nan 8.380 nan 0.000 0.493 61 G N -0.556 108.302 108.800 0.097 0.000 2.175 61 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 61 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 61 G C 0.062 175.023 174.900 0.103 0.000 0.982 61 G CA 0.202 45.351 45.100 0.081 0.000 0.641 61 G HN 0.168 nan 8.290 nan 0.000 0.527 62 V N 1.811 121.809 119.914 0.141 0.000 2.843 62 V HA 0.537 4.657 4.120 0.000 0.000 0.305 62 V C 1.195 177.422 176.094 0.221 0.000 1.065 62 V CA 0.911 63.318 62.300 0.177 0.000 1.116 62 V CB 1.221 33.179 31.823 0.227 0.000 0.968 62 V HN 0.946 nan 8.190 nan 0.000 0.487 63 T N 0.661 115.337 114.554 0.203 0.000 2.910 63 T HA 0.467 4.817 4.350 0.000 0.000 0.287 63 T C 0.363 175.152 174.700 0.147 0.000 1.050 63 T CA -0.449 61.780 62.100 0.216 0.000 1.011 63 T CB 1.270 70.207 68.868 0.114 0.000 1.195 63 T HN 0.300 nan 8.240 nan 0.000 0.540 64 F N 0.509 120.354 119.950 -0.175 0.000 2.367 64 F HA 0.140 4.667 4.527 0.000 0.000 0.298 64 F C 1.780 177.426 175.800 -0.256 0.000 1.094 64 F CA 0.991 58.660 58.000 -0.552 0.000 1.409 64 F CB -0.250 38.354 39.000 -0.660 0.000 1.064 64 F HN 0.595 nan 8.300 nan 0.000 0.528 65 D N -0.020 120.319 120.400 -0.101 0.000 2.224 65 D HA -0.123 4.517 4.640 0.000 0.000 0.205 65 D C 2.144 178.364 176.300 -0.133 0.000 0.965 65 D CA 0.576 54.517 54.000 -0.097 0.000 0.852 65 D CB -0.051 40.794 40.800 0.075 0.000 0.947 65 D HN 0.174 nan 8.370 nan 0.000 0.494 66 K N 0.700 121.054 120.400 -0.077 0.000 2.155 66 K HA -0.027 4.293 4.320 0.000 0.000 0.203 66 K C 2.022 178.589 176.600 -0.054 0.000 1.052 66 K CA 0.248 56.515 56.287 -0.033 0.000 0.948 66 K CB -0.258 32.261 32.500 0.032 0.000 0.728 66 K HN 0.167 nan 8.250 nan 0.000 0.448 67 C N 0.681 119.916 119.300 -0.109 0.000 2.466 67 C HA -0.033 4.427 4.460 0.000 0.000 0.278 67 C C 2.499 177.404 174.990 -0.141 0.000 1.288 67 C CA 0.514 59.503 59.018 -0.048 0.000 1.722 67 C CB -0.786 26.992 27.740 0.064 0.000 2.017 67 C HN 0.558 nan 8.230 nan 0.000 0.488 68 I N -0.504 119.851 120.570 -0.358 0.000 3.603 68 I HA 0.033 4.203 4.170 0.000 0.000 0.297 68 I C 2.333 178.320 176.117 -0.216 0.000 1.269 68 I CA 0.818 61.916 61.300 -0.336 0.000 1.361 68 I CB -0.756 36.883 38.000 -0.601 0.000 1.063 68 I HN 0.140 nan 8.210 nan 0.000 0.448 69 Q N 1.827 121.524 119.800 -0.171 0.000 2.217 69 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 69 Q C 2.239 178.192 176.000 -0.078 0.000 0.988 69 Q CA 2.912 58.648 55.803 -0.112 0.000 0.878 69 Q CB -0.740 27.957 28.738 -0.068 0.000 0.909 69 Q HN 0.593 nan 8.270 nan 0.000 0.424 70 T N -1.694 112.825 114.554 -0.059 0.000 2.737 70 T HA -0.074 4.276 4.350 0.000 0.000 0.265 70 T C 1.607 176.294 174.700 -0.020 0.000 1.038 70 T CA 1.564 63.648 62.100 -0.027 0.000 1.144 70 T CB -0.693 68.168 68.868 -0.012 0.000 0.866 70 T HN 0.542 nan 8.240 nan 0.000 0.434 71 G N 0.706 109.482 108.800 -0.040 0.000 2.418 71 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 71 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 71 G C 1.717 176.568 174.900 -0.080 0.000 1.158 71 G CA 1.142 46.222 45.100 -0.034 0.000 0.771 71 G HN 0.498 nan 8.290 nan 0.000 0.545 72 V N 1.511 121.322 119.914 -0.171 0.000 2.332 72 V HA -0.184 3.936 4.120 0.000 0.000 0.248 72 V C 2.444 178.538 176.094 -0.001 0.000 1.055 72 V CA 2.266 64.427 62.300 -0.231 0.000 1.038 72 V CB -0.517 31.174 31.823 -0.221 0.000 0.651 72 V HN 0.259 nan 8.190 nan 0.000 0.450 73 D N -0.111 120.294 120.400 0.009 0.000 2.224 73 D HA -0.038 4.602 4.640 0.000 0.000 0.205 73 D C 0.742 177.085 176.300 0.071 0.000 0.965 73 D CA 0.830 54.854 54.000 0.040 0.000 0.852 73 D CB -0.153 40.651 40.800 0.006 0.000 0.947 73 D HN 0.438 nan 8.370 nan 0.000 0.494 74 N N 0.733 119.494 118.700 0.101 0.000 2.776 74 N HA 0.126 4.866 4.740 0.000 0.000 0.245 74 N C -2.059 173.531 175.510 0.134 0.000 1.121 74 N CA -0.990 52.108 53.050 0.080 0.000 0.852 74 N CB 2.209 40.729 38.487 0.055 0.000 1.142 74 N HN 0.041 nan 8.380 nan 0.000 0.514 75 P HA -0.007 nan 4.420 nan 0.000 0.221 75 P C 0.687 177.947 177.300 -0.066 0.000 1.150 75 P CA 0.868 63.857 63.100 -0.185 0.000 0.800 75 P CB 0.886 32.191 31.700 -0.659 0.000 0.787 76 G N -0.901 107.871 108.800 -0.048 0.000 3.135 76 G HA2 0.507 4.467 3.960 0.000 0.000 0.278 76 G HA3 0.507 4.467 3.960 0.000 0.000 0.278 76 G C -1.598 173.296 174.900 -0.009 0.000 1.302 76 G CA -0.307 44.775 45.100 -0.031 0.000 0.880 76 G HN 0.062 nan 8.290 nan 0.000 0.574 77 N N -1.033 117.652 118.700 -0.024 0.000 2.578 77 N HA 0.199 4.939 4.740 0.000 0.000 0.282 77 N C 0.293 175.733 175.510 -0.116 0.000 1.119 77 N CA -0.499 52.539 53.050 -0.020 0.000 0.948 77 N CB 2.036 40.565 38.487 0.070 0.000 1.546 77 N HN 0.412 nan 8.380 nan 0.000 0.525 78 K N 1.539 121.739 120.400 -0.333 0.000 2.365 78 K HA 0.095 4.415 4.320 0.000 0.000 0.199 78 K C 0.028 176.252 176.600 -0.626 0.000 1.045 78 K CA 1.041 56.994 56.287 -0.556 0.000 0.962 78 K CB 0.129 32.107 32.500 -0.870 0.000 0.759 78 K HN 0.351 nan 8.250 nan 0.000 0.469 79 F N -0.879 119.040 119.950 -0.052 0.000 2.809 79 F HA 0.295 4.822 4.527 0.000 0.000 0.347 79 F C 0.662 176.467 175.800 0.009 0.000 1.306 79 F CA -1.324 56.578 58.000 -0.162 0.000 1.084 79 F CB -0.278 38.582 39.000 -0.232 0.000 1.761 79 F HN -0.241 nan 8.300 nan 0.000 0.485 80 Y N -0.017 120.460 120.300 0.295 0.000 2.299 80 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 80 Y C 0.705 176.694 175.900 0.149 0.000 1.164 80 Y CA -0.579 57.623 58.100 0.171 0.000 1.234 80 Y CB 0.715 39.270 38.460 0.158 0.000 1.219 80 Y HN 0.726 nan 8.280 nan 0.000 0.497 81 G N 2.479 111.437 108.800 0.263 0.000 2.728 81 G HA2 -0.257 3.703 3.960 0.000 0.000 0.686 81 G HA3 -0.257 3.703 3.960 0.000 0.000 0.686 81 G C -0.906 174.104 174.900 0.182 0.000 1.337 81 G CA -0.856 44.355 45.100 0.185 0.000 0.861 81 G HN 0.740 nan 8.290 nan 0.000 0.597 82 K N 0.804 121.294 120.400 0.148 0.000 2.485 82 K HA 0.244 4.564 4.320 0.000 0.000 0.277 82 K C 0.577 177.304 176.600 0.212 0.000 0.990 82 K CA 0.051 56.431 56.287 0.155 0.000 0.994 82 K CB 0.261 32.837 32.500 0.126 0.000 0.906 82 K HN 0.371 nan 8.250 nan 0.000 0.488 83 K N 1.849 122.341 120.400 0.154 0.000 2.123 83 K HA 0.157 4.477 4.320 0.000 0.000 0.248 83 K C 0.887 177.552 176.600 0.107 0.000 0.969 83 K CA -0.465 55.899 56.287 0.127 0.000 0.882 83 K CB 1.649 34.209 32.500 0.100 0.000 1.080 83 K HN 0.614 nan 8.250 nan 0.000 0.441 84 T N -0.011 114.585 114.554 0.070 0.000 2.851 84 T HA -0.011 4.339 4.350 0.000 0.000 0.262 84 T C 0.915 175.650 174.700 0.060 0.000 1.043 84 T CA 1.413 63.547 62.100 0.056 0.000 1.140 84 T CB -0.240 68.634 68.868 0.011 0.000 0.872 84 T HN 0.878 nan 8.240 nan 0.000 0.446 85 G N 1.167 109.994 108.800 0.046 0.000 2.160 85 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 85 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 85 G C 0.297 175.211 174.900 0.025 0.000 1.022 85 G CA 0.121 45.243 45.100 0.037 0.000 0.741 85 G HN 1.233 nan 8.290 nan 0.000 0.508 86 C N -2.357 116.963 119.300 0.033 0.000 3.275 86 C HA 0.897 5.357 4.460 0.000 0.000 0.345 86 C C -0.187 174.818 174.990 0.024 0.000 1.257 86 C CA -0.191 58.858 59.018 0.051 0.000 1.203 86 C CB 1.556 29.387 27.740 0.153 0.000 1.492 86 C HN 2.011 nan 8.230 nan 0.000 0.484 87 V N -1.721 118.204 119.914 0.018 0.000 3.206 87 V HA 0.785 4.905 4.120 0.000 0.000 0.305 87 V C -0.820 175.192 176.094 -0.137 0.000 1.257 87 V CA -0.930 61.299 62.300 -0.119 0.000 1.057 87 V CB 1.744 33.545 31.823 -0.036 0.000 1.075 87 V HN 0.967 nan 8.190 nan 0.000 0.443 88 F N 1.199 121.140 119.950 -0.014 0.000 2.420 88 F HA 0.646 5.173 4.527 0.000 0.000 0.352 88 F C 1.560 177.365 175.800 0.008 0.000 1.108 88 F CA 0.278 58.253 58.000 -0.042 0.000 1.162 88 F CB 1.829 40.747 39.000 -0.137 0.000 1.118 88 F HN 0.791 nan 8.300 nan 0.000 0.510 89 G N 1.320 110.268 108.800 0.247 0.000 2.683 89 G HA2 0.072 4.032 3.960 0.000 0.000 0.213 89 G HA3 0.072 4.032 3.960 0.000 0.000 0.213 89 G C -0.338 174.632 174.900 0.116 0.000 1.142 89 G CA 0.344 45.538 45.100 0.157 0.000 0.793 89 G HN 0.678 nan 8.290 nan 0.000 0.534 90 D N -2.490 117.978 120.400 0.113 0.000 2.768 90 D HA 0.074 4.714 4.640 0.000 0.000 0.327 90 D C 0.871 177.116 176.300 -0.090 0.000 1.302 90 D CA -0.473 53.532 54.000 0.008 0.000 0.897 90 D CB 0.147 40.962 40.800 0.024 0.000 1.420 90 D HN 0.013 nan 8.370 nan 0.000 0.494 91 E N -0.731 119.323 120.200 -0.243 0.000 2.338 91 E HA -0.180 4.170 4.350 0.000 0.000 0.197 91 E C 0.342 176.764 176.600 -0.296 0.000 1.007 91 E CA 0.820 57.019 56.400 -0.334 0.000 0.849 91 E CB -0.255 29.204 29.700 -0.402 0.000 0.774 91 E HN 0.604 nan 8.360 nan 0.000 0.506 92 Y N -0.033 120.236 120.300 -0.051 0.000 2.482 92 Y HA 0.154 4.704 4.550 0.000 0.000 0.270 92 Y C 2.475 178.328 175.900 -0.077 0.000 1.152 92 Y CA -0.010 58.054 58.100 -0.061 0.000 1.292 92 Y CB 0.598 39.032 38.460 -0.042 0.000 1.070 92 Y HN 0.057 nan 8.280 nan 0.000 0.528 93 S N -0.044 115.715 115.700 0.098 0.000 2.383 93 S HA -0.241 4.229 4.470 0.000 0.000 0.227 93 S C 1.748 176.443 174.600 0.157 0.000 1.026 93 S CA 1.247 59.570 58.200 0.205 0.000 0.981 93 S CB -0.498 62.953 63.200 0.419 0.000 0.818 93 S HN 0.636 nan 8.310 nan 0.000 0.472 94 Y N 2.165 122.327 120.300 -0.230 0.000 2.165 94 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 94 Y C 2.214 178.139 175.900 0.040 0.000 1.155 94 Y CA 1.731 59.706 58.100 -0.208 0.000 1.164 94 Y CB -0.061 38.090 38.460 -0.514 0.000 0.978 94 Y HN 0.253 nan 8.280 nan 0.000 0.513 95 E N -1.177 118.835 120.200 -0.313 0.000 2.230 95 E HA -0.146 4.204 4.350 0.000 0.000 0.192 95 E C 2.313 178.728 176.600 -0.308 0.000 0.987 95 E CA 0.732 56.908 56.400 -0.374 0.000 0.841 95 E CB -0.403 29.209 29.700 -0.147 0.000 0.783 95 E HN 0.492 nan 8.360 nan 0.000 0.481 96 C N 0.247 119.317 119.300 -0.384 0.000 2.413 96 C HA -0.157 4.303 4.460 0.000 0.000 0.277 96 C C 1.410 175.849 174.990 -0.919 0.000 1.265 96 C CA 0.898 59.492 59.018 -0.708 0.000 1.752 96 C CB -0.683 26.352 27.740 -1.176 0.000 1.998 96 C HN 0.406 nan 8.230 nan 0.000 0.489 97 Y N -0.827 119.320 120.300 -0.254 0.000 2.672 97 Y HA 0.214 4.764 4.550 0.000 0.000 0.272 97 Y C 1.477 177.421 175.900 0.073 0.000 1.055 97 Y CA -0.303 57.442 58.100 -0.591 0.000 1.151 97 Y CB -0.249 38.185 38.460 -0.043 0.000 1.190 97 Y HN 0.162 nan 8.280 nan 0.000 0.574 98 K N 1.552 121.997 120.400 0.075 0.000 2.097 98 K HA -0.218 4.102 4.320 0.000 0.000 0.205 98 K C 1.806 178.572 176.600 0.276 0.000 1.050 98 K CA 1.836 58.133 56.287 0.017 0.000 0.938 98 K CB 0.186 32.504 32.500 -0.303 0.000 0.718 98 K HN 0.518 nan 8.250 nan 0.000 0.442 99 E N -0.501 119.927 120.200 0.380 0.000 2.268 99 E HA -0.182 4.168 4.350 0.000 0.000 0.195 99 E C 1.618 178.450 176.600 0.387 0.000 0.995 99 E CA 0.780 57.384 56.400 0.341 0.000 0.836 99 E CB -0.084 29.780 29.700 0.272 0.000 0.763 99 E HN 0.436 nan 8.360 nan 0.000 0.491 100 F N -0.369 119.798 119.950 0.361 0.000 2.220 100 F HA 0.072 4.599 4.527 0.000 0.000 0.290 100 F C 1.394 177.306 175.800 0.188 0.000 1.080 100 F CA 0.666 58.809 58.000 0.239 0.000 1.318 100 F CB -0.346 38.795 39.000 0.235 0.000 1.063 100 F HN -0.067 nan 8.300 nan 0.000 0.498 101 F N 1.364 121.343 119.950 0.048 0.000 2.234 101 F HA -0.111 4.416 4.527 0.000 0.000 0.299 101 F C 2.184 178.058 175.800 0.124 0.000 1.087 101 F CA 1.438 59.427 58.000 -0.018 0.000 1.340 101 F CB -1.008 38.243 39.000 0.419 0.000 1.031 101 F HN -0.007 nan 8.300 nan 0.000 0.500 102 D N 0.354 120.992 120.400 0.397 0.000 2.158 102 D HA -0.162 4.478 4.640 0.000 0.000 0.197 102 D C 2.099 178.529 176.300 0.218 0.000 0.995 102 D CA 1.140 55.346 54.000 0.342 0.000 0.846 102 D CB -0.184 40.794 40.800 0.297 0.000 0.941 102 D HN 0.242 nan 8.370 nan 0.000 0.456 103 K N -0.218 120.251 120.400 0.115 0.000 2.148 103 K HA -0.045 4.275 4.320 0.000 0.000 0.204 103 K C 2.274 178.900 176.600 0.042 0.000 1.050 103 K CA 0.650 56.976 56.287 0.065 0.000 0.942 103 K CB -0.197 32.325 32.500 0.037 0.000 0.724 103 K HN 0.255 nan 8.250 nan 0.000 0.446 104 C N 0.881 120.165 119.300 -0.026 0.000 2.475 104 C HA 0.084 4.544 4.460 0.000 0.000 0.279 104 C C 2.573 177.659 174.990 0.161 0.000 1.322 104 C CA 0.006 59.036 59.018 0.021 0.000 1.734 104 C CB -0.594 27.106 27.740 -0.066 0.000 2.005 104 C HN 0.361 nan 8.230 nan 0.000 0.495 105 I N 1.120 121.834 120.570 0.241 0.000 2.493 105 I HA -0.171 3.999 4.170 0.000 0.000 0.254 105 I C 2.643 178.984 176.117 0.373 0.000 1.160 105 I CA 1.446 62.948 61.300 0.337 0.000 1.445 105 I CB -0.476 37.721 38.000 0.330 0.000 1.086 105 I HN 0.494 nan 8.210 nan 0.000 0.433 106 E N 1.085 121.461 120.200 0.294 0.000 2.170 106 E HA -0.219 4.131 4.350 0.000 0.000 0.191 106 E C 2.084 178.843 176.600 0.266 0.000 0.981 106 E CA 0.636 57.201 56.400 0.275 0.000 0.830 106 E CB 0.186 29.996 29.700 0.183 0.000 0.775 106 E HN 0.492 nan 8.360 nan 0.000 0.470 107 E N 0.449 120.785 120.200 0.226 0.000 2.076 107 E HA -0.130 4.220 4.350 0.000 0.000 0.190 107 E C 2.085 178.874 176.600 0.314 0.000 0.979 107 E CA 0.737 57.277 56.400 0.234 0.000 0.807 107 E CB -0.008 29.789 29.700 0.162 0.000 0.761 107 E HN 0.295 nan 8.360 nan 0.000 0.454 108 I N 0.680 121.400 120.570 0.251 0.000 2.163 108 I HA -0.235 3.935 4.170 0.000 0.000 0.240 108 I C 2.260 178.436 176.117 0.098 0.000 1.081 108 I CA 1.121 62.529 61.300 0.181 0.000 1.353 108 I CB -0.213 37.745 38.000 -0.071 0.000 1.054 108 I HN 0.234 nan 8.210 nan 0.000 0.407 109 H N -1.166 118.067 119.070 0.273 0.000 2.654 109 H HA 0.103 4.659 4.556 0.000 0.000 0.264 109 H C 0.011 175.553 175.328 0.356 0.000 0.954 109 H CA 0.250 56.439 56.048 0.234 0.000 1.199 109 H CB 0.361 30.207 29.762 0.139 0.000 1.446 109 H HN 0.325 nan 8.280 nan 0.000 0.516 110 H N -1.102 118.157 119.070 0.314 0.000 2.880 110 H HA -0.183 4.373 4.556 0.000 0.000 0.304 110 H C -0.896 174.607 175.328 0.292 0.000 1.259 110 H CA 0.600 56.795 56.048 0.244 0.000 1.153 110 H CB -2.550 27.325 29.762 0.188 0.000 1.395 110 H HN 0.323 nan 8.280 nan 0.000 0.420 111 F N 0.644 120.745 119.950 0.251 0.000 2.536 111 F HA 0.468 4.995 4.527 0.000 0.000 0.322 111 F C -0.264 175.618 175.800 0.137 0.000 1.144 111 F CA -0.827 57.278 58.000 0.174 0.000 0.924 111 F CB 0.971 40.069 39.000 0.163 0.000 1.181 111 F HN -0.083 nan 8.300 nan 0.000 0.438 112 K N 6.502 126.711 120.400 -0.318 0.000 2.109 112 K HA 0.358 4.678 4.320 0.000 0.000 0.243 112 K C -1.955 174.505 176.600 -0.233 0.000 1.006 112 K CA -1.741 54.445 56.287 -0.169 0.000 0.917 112 K CB 0.767 33.188 32.500 -0.132 0.000 1.081 112 K HN 0.353 nan 8.250 nan 0.000 0.468 113 P HA -0.100 nan 4.420 nan 0.000 0.239 113 P C 0.341 177.633 177.300 -0.014 0.000 1.184 113 P CA 1.047 64.184 63.100 0.061 0.000 0.760 113 P CB 0.164 31.930 31.700 0.109 0.000 0.884 114 S N -3.204 112.429 115.700 -0.112 0.000 2.523 114 S HA 0.130 4.600 4.470 0.000 0.000 0.217 114 S C 0.662 175.151 174.600 -0.185 0.000 0.996 114 S CA -0.417 57.724 58.200 -0.098 0.000 0.921 114 S CB -0.174 62.986 63.200 -0.067 0.000 0.829 114 S HN -0.054 nan 8.310 nan 0.000 0.495 115 D N 2.155 122.288 120.400 -0.445 0.000 2.354 115 D HA 0.428 5.068 4.640 0.000 0.000 0.247 115 D C -0.394 175.712 176.300 -0.323 0.000 1.138 115 D CA 0.165 53.797 54.000 -0.614 0.000 0.958 115 D CB 0.873 40.900 40.800 -1.288 0.000 1.144 115 D HN 0.170 nan 8.370 nan 0.000 0.458 116 K N 0.562 121.004 120.400 0.071 0.000 2.507 116 K HA 0.143 4.463 4.320 0.000 0.000 0.251 116 K C -1.054 175.797 176.600 0.418 0.000 0.943 116 K CA -0.692 55.795 56.287 0.334 0.000 0.794 116 K CB 1.284 33.874 32.500 0.150 0.000 1.188 116 K HN 0.413 nan 8.250 nan 0.000 0.428 117 H N 4.698 123.931 119.070 0.272 0.000 2.886 117 H HA 0.138 4.694 4.556 0.000 0.000 0.329 117 H C -1.966 173.404 175.328 0.071 0.000 1.044 117 H CA -0.589 55.506 56.048 0.078 0.000 1.456 117 H CB 0.730 30.407 29.762 -0.141 0.000 1.464 117 H HN 0.344 nan 8.280 nan 0.000 0.573 118 P HA 0.144 nan 4.420 nan 0.000 0.273 118 P C -0.799 176.382 177.300 -0.198 0.000 1.250 118 P CA -0.569 62.390 63.100 -0.236 0.000 0.793 118 P CB 0.627 32.202 31.700 -0.208 0.000 1.011 119 A N 2.080 124.868 122.820 -0.053 0.000 2.445 119 A HA 0.398 4.718 4.320 0.000 0.000 0.242 119 A C -1.887 175.712 177.584 0.024 0.000 1.075 119 A CA -0.928 51.117 52.037 0.014 0.000 0.777 119 A CB -1.659 17.355 19.000 0.023 0.000 1.013 119 A HN 0.432 nan 8.150 nan 0.000 0.493 120 P HA 0.182 nan 4.420 nan 0.000 0.269 120 P C -0.792 176.561 177.300 0.089 0.000 1.211 120 P CA 0.329 63.501 63.100 0.120 0.000 0.781 120 P CB 0.390 32.176 31.700 0.142 0.000 0.877 121 D N 1.261 121.733 120.400 0.120 0.000 2.381 121 D HA 0.152 4.792 4.640 0.000 0.000 0.245 121 D C -0.345 176.048 176.300 0.155 0.000 1.297 121 D CA -0.180 53.886 54.000 0.109 0.000 0.931 121 D CB -0.068 40.792 40.800 0.101 0.000 1.334 121 D HN 0.155 nan 8.370 nan 0.000 0.535 122 L N 1.514 122.794 121.223 0.095 0.000 2.783 122 L HA 0.235 4.575 4.340 0.000 0.000 0.236 122 L C 0.534 177.353 176.870 -0.084 0.000 1.225 122 L CA -0.051 54.817 54.840 0.048 0.000 1.026 122 L CB 0.197 42.271 42.059 0.024 0.000 1.314 122 L HN 0.215 nan 8.230 nan 0.000 0.489 123 D N 0.367 120.727 120.400 -0.066 0.000 2.453 123 D HA 0.014 4.654 4.640 0.000 0.000 0.223 123 D C 1.335 177.490 176.300 -0.242 0.000 1.183 123 D CA -0.151 53.752 54.000 -0.161 0.000 0.933 123 D CB 0.678 41.417 40.800 -0.100 0.000 1.038 123 D HN 0.423 nan 8.370 nan 0.000 0.513 124 H N 1.421 120.253 119.070 -0.395 0.000 2.495 124 H HA 0.054 4.610 4.556 0.000 0.000 0.287 124 H C 1.138 176.398 175.328 -0.113 0.000 1.033 124 H CA 0.611 56.373 56.048 -0.476 0.000 1.307 124 H CB 0.130 29.487 29.762 -0.675 0.000 1.401 124 H HN 0.177 nan 8.280 nan 0.000 0.555 125 N N 1.343 119.708 118.700 -0.558 0.000 2.244 125 N HA -0.112 4.628 4.740 0.000 0.000 0.183 125 N C 1.178 176.629 175.510 -0.098 0.000 1.016 125 N CA 0.963 53.848 53.050 -0.276 0.000 0.866 125 N CB 0.003 38.304 38.487 -0.311 0.000 0.980 125 N HN 0.479 nan 8.380 nan 0.000 0.430 126 K N 0.828 121.183 120.400 -0.075 0.000 2.504 126 K HA -0.003 4.317 4.320 0.000 0.000 0.195 126 K C 0.620 177.251 176.600 0.052 0.000 1.036 126 K CA -0.137 56.147 56.287 -0.006 0.000 0.984 126 K CB -0.332 32.171 32.500 0.006 0.000 0.788 126 K HN 0.128 nan 8.250 nan 0.000 0.488 127 L N 2.039 123.322 121.223 0.101 0.000 2.433 127 L HA 0.034 4.374 4.340 0.000 0.000 0.275 127 L C -0.469 176.446 176.870 0.075 0.000 1.128 127 L CA -0.019 54.906 54.840 0.142 0.000 0.875 127 L CB 0.750 42.971 42.059 0.269 0.000 1.171 127 L HN -0.247 nan 8.230 nan 0.000 0.463 128 V N 7.583 127.528 119.914 0.052 0.000 2.408 128 V HA 0.647 4.767 4.120 0.000 0.000 0.267 128 V C 1.032 177.121 176.094 -0.008 0.000 1.047 128 V CA 0.596 62.907 62.300 0.020 0.000 0.937 128 V CB -0.154 31.682 31.823 0.021 0.000 0.999 128 V HN 1.175 nan 8.190 nan 0.000 0.472 129 G N 4.457 113.230 108.800 -0.045 0.000 2.525 129 G HA2 0.246 4.206 3.960 0.000 0.000 0.248 129 G HA3 0.246 4.206 3.960 0.000 0.000 0.248 129 G C 0.834 175.613 174.900 -0.201 0.000 1.238 129 G CA -0.044 44.978 45.100 -0.130 0.000 0.926 129 G HN 2.174 nan 8.290 nan 0.000 0.574 130 G N -3.165 105.353 108.800 -0.469 0.000 2.176 130 G HA2 0.125 4.085 3.960 0.000 0.000 0.232 130 G HA3 0.125 4.085 3.960 0.000 0.000 0.232 130 G C 0.274 174.806 174.900 -0.613 0.000 0.986 130 G CA 0.906 45.696 45.100 -0.516 0.000 0.643 130 G HN 1.938 nan 8.290 nan 0.000 0.522 131 V N 1.696 121.230 119.914 -0.633 0.000 2.313 131 V HA 0.671 4.791 4.120 0.000 0.000 0.278 131 V C 0.054 175.915 176.094 -0.389 0.000 1.017 131 V CA -0.696 61.391 62.300 -0.354 0.000 0.823 131 V CB 0.572 32.305 31.823 -0.150 0.000 1.010 131 V HN 0.245 nan 8.190 nan 0.000 0.443 132 F N 1.440 121.420 119.950 0.050 0.000 2.457 132 F HA 0.451 4.978 4.527 0.000 0.000 0.330 132 F C 0.916 176.761 175.800 0.075 0.000 1.069 132 F CA -0.840 57.193 58.000 0.055 0.000 1.009 132 F CB 0.998 40.034 39.000 0.060 0.000 1.276 132 F HN 0.337 nan 8.300 nan 0.000 0.492 133 E N 1.039 121.446 120.200 0.345 0.000 2.166 133 E HA -0.021 4.329 4.350 0.000 0.000 0.279 133 E C 0.046 176.798 176.600 0.252 0.000 1.095 133 E CA -0.231 56.329 56.400 0.266 0.000 0.888 133 E CB 0.451 30.340 29.700 0.315 0.000 1.041 133 E HN 0.516 nan 8.360 nan 0.000 0.414 134 D N 3.605 124.105 120.400 0.168 0.000 2.254 134 D HA -0.253 4.387 4.640 0.000 0.000 0.201 134 D C 1.499 177.853 176.300 0.089 0.000 0.998 134 D CA 1.233 55.303 54.000 0.118 0.000 0.885 134 D CB 0.133 40.980 40.800 0.079 0.000 0.915 134 D HN 0.447 nan 8.370 nan 0.000 0.460 135 K N -0.860 119.592 120.400 0.087 0.000 2.063 135 K HA -0.187 4.133 4.320 0.000 0.000 0.208 135 K C 1.714 178.230 176.600 -0.139 0.000 1.048 135 K CA 1.218 57.475 56.287 -0.050 0.000 0.928 135 K CB -0.054 32.390 32.500 -0.095 0.000 0.713 135 K HN 0.239 nan 8.250 nan 0.000 0.442 136 Y N -0.252 120.079 120.300 0.052 0.000 2.343 136 Y HA 0.103 4.653 4.550 0.000 0.000 0.294 136 Y C 0.672 176.581 175.900 0.015 0.000 1.122 136 Y CA -0.096 58.022 58.100 0.031 0.000 1.173 136 Y CB 0.496 38.967 38.460 0.018 0.000 1.077 136 Y HN -0.261 nan 8.280 nan 0.000 0.542 137 V N 2.246 122.269 119.914 0.181 0.000 2.394 137 V HA 0.182 4.302 4.120 0.000 0.000 0.282 137 V C 0.365 176.517 176.094 0.097 0.000 1.031 137 V CA -0.666 61.697 62.300 0.106 0.000 0.881 137 V CB 1.660 33.539 31.823 0.094 0.000 0.982 137 V HN 0.195 nan 8.190 nan 0.000 0.451 138 K N 2.211 122.658 120.400 0.078 0.000 2.365 138 K HA 0.255 4.575 4.320 0.000 0.000 0.195 138 K C 0.600 177.191 176.600 -0.015 0.000 1.079 138 K CA 0.484 56.798 56.287 0.044 0.000 0.979 138 K CB 0.885 33.419 32.500 0.056 0.000 0.929 138 K HN 0.758 nan 8.250 nan 0.000 0.523 139 S N -0.525 115.140 115.700 -0.059 0.000 2.596 139 S HA 0.638 5.108 4.470 0.000 0.000 0.270 139 S C -0.817 173.704 174.600 -0.130 0.000 1.155 139 S CA -0.913 57.180 58.200 -0.179 0.000 0.827 139 S CB 1.787 64.695 63.200 -0.487 0.000 1.130 139 S HN 0.130 nan 8.310 nan 0.000 0.467 140 C N 0.530 119.763 119.300 -0.111 0.000 2.888 140 C HA 0.928 5.388 4.460 0.000 0.000 0.308 140 C C -0.490 174.461 174.990 -0.064 0.000 1.213 140 C CA -0.676 58.315 59.018 -0.044 0.000 1.461 140 C CB 1.759 29.524 27.740 0.042 0.000 1.934 140 C HN 1.098 nan 8.230 nan 0.000 0.474 141 R N 1.509 121.970 120.500 -0.066 0.000 2.561 141 R HA 0.751 5.092 4.340 0.000 0.000 0.266 141 R C -2.105 174.105 176.300 -0.151 0.000 1.091 141 R CA -0.402 55.645 56.100 -0.088 0.000 0.927 141 R CB 1.118 31.360 30.300 -0.098 0.000 1.240 141 R HN 0.835 nan 8.270 nan 0.000 0.449 142 I N 4.015 124.450 120.570 -0.225 0.000 2.545 142 I HA 0.537 4.707 4.170 0.000 0.000 0.292 142 I C -0.530 175.238 176.117 -0.581 0.000 1.040 142 I CA -0.956 60.051 61.300 -0.489 0.000 1.068 142 I CB 1.917 39.463 38.000 -0.756 0.000 1.251 142 I HN 0.465 nan 8.210 nan 0.000 0.424 143 R N 6.001 126.181 120.500 -0.532 0.000 2.604 143 R HA 0.696 5.036 4.340 0.000 0.000 0.281 143 R C -1.556 174.636 176.300 -0.180 0.000 1.020 143 R CA -0.373 55.541 56.100 -0.309 0.000 0.899 143 R CB 1.905 32.040 30.300 -0.274 0.000 1.205 143 R HN 0.898 nan 8.270 nan 0.000 0.450 144 C N 0.433 119.772 119.300 0.065 0.000 2.719 144 C HA 0.992 5.452 4.460 0.000 0.000 0.327 144 C C 0.368 175.369 174.990 0.018 0.000 1.238 144 C CA -0.511 58.565 59.018 0.097 0.000 1.727 144 C CB 1.383 29.293 27.740 0.282 0.000 2.256 144 C HN 0.904 nan 8.230 nan 0.000 0.489 145 G N 1.115 109.909 108.800 -0.010 0.000 2.454 145 G HA2 0.824 4.784 3.960 0.000 0.000 0.329 145 G HA3 0.824 4.784 3.960 0.000 0.000 0.329 145 G C -1.248 173.622 174.900 -0.052 0.000 1.177 145 G CA -0.554 44.535 45.100 -0.018 0.000 0.951 145 G HN 0.854 nan 8.290 nan 0.000 0.485 146 R N -0.359 120.121 120.500 -0.032 0.000 2.643 146 R HA 0.606 4.946 4.340 0.000 0.000 0.269 146 R C -1.204 175.111 176.300 0.025 0.000 1.037 146 R CA -0.742 55.334 56.100 -0.039 0.000 0.894 146 R CB 1.855 32.098 30.300 -0.095 0.000 1.238 146 R HN 0.543 nan 8.270 nan 0.000 0.459 147 S N 0.246 115.978 115.700 0.052 0.000 2.536 147 S HA 0.485 4.955 4.470 0.000 0.000 0.298 147 S C -0.398 174.311 174.600 0.182 0.000 1.083 147 S CA -0.758 57.504 58.200 0.102 0.000 0.995 147 S CB 2.365 65.532 63.200 -0.056 0.000 1.058 147 S HN 0.260 nan 8.310 nan 0.000 0.488 148 V N 3.394 123.510 119.914 0.337 0.000 2.353 148 V HA 0.232 4.352 4.120 0.000 0.000 0.264 148 V C 0.629 176.793 176.094 0.117 0.000 1.049 148 V CA -0.587 61.793 62.300 0.133 0.000 0.896 148 V CB 0.214 32.018 31.823 -0.033 0.000 1.025 148 V HN 0.818 nan 8.190 nan 0.000 0.475 149 K N 3.843 124.286 120.400 0.072 0.000 2.518 149 K HA 0.257 4.577 4.320 0.000 0.000 0.276 149 K C 1.169 177.779 176.600 0.017 0.000 0.974 149 K CA 1.106 57.408 56.287 0.026 0.000 0.986 149 K CB 0.182 32.692 32.500 0.017 0.000 0.901 149 K HN 1.000 nan 8.250 nan 0.000 0.497 150 G N 1.133 109.921 108.800 -0.020 0.000 2.195 150 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 150 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 150 G C -0.531 174.370 174.900 0.002 0.000 0.990 150 G CA -0.033 45.063 45.100 -0.007 0.000 0.639 150 G HN 0.584 nan 8.290 nan 0.000 0.514 151 V N 0.642 120.568 119.914 0.020 0.000 2.841 151 V HA 0.534 4.654 4.120 0.000 0.000 0.310 151 V C 1.090 177.249 176.094 0.109 0.000 1.090 151 V CA -0.701 61.631 62.300 0.053 0.000 0.930 151 V CB 1.724 33.556 31.823 0.014 0.000 1.014 151 V HN 0.465 nan 8.190 nan 0.000 0.425 152 C N 3.853 123.206 119.300 0.089 0.000 2.796 152 C HA 0.189 4.649 4.460 0.000 0.000 0.394 152 C C 0.678 175.744 174.990 0.126 0.000 1.276 152 C CA -0.201 58.867 59.018 0.083 0.000 2.038 152 C CB -0.538 27.253 27.740 0.085 0.000 2.709 152 C HN 0.647 nan 8.230 nan 0.000 0.709 153 L N 3.400 124.637 121.223 0.023 0.000 2.418 153 L HA 0.231 4.571 4.340 0.000 0.000 0.265 153 L C -1.211 175.672 176.870 0.022 0.000 1.143 153 L CA -1.191 53.595 54.840 -0.090 0.000 0.809 153 L CB 0.377 42.383 42.059 -0.088 0.000 1.124 153 L HN 0.470 nan 8.230 nan 0.000 0.456 154 P HA -0.210 nan 4.420 nan 0.000 0.222 154 P C -1.500 175.839 177.300 0.066 0.000 1.154 154 P CA 1.551 64.696 63.100 0.075 0.000 0.874 154 P CB -0.822 30.910 31.700 0.052 0.000 0.787 155 P HA -0.063 nan 4.420 nan 0.000 0.222 155 P C 0.655 177.993 177.300 0.063 0.000 1.147 155 P CA 1.847 64.980 63.100 0.055 0.000 0.790 155 P CB -0.209 31.521 31.700 0.050 0.000 0.780 156 A N -0.796 122.067 122.820 0.072 0.000 2.609 156 A HA 0.353 4.673 4.320 0.000 0.000 0.286 156 A C 0.837 178.466 177.584 0.075 0.000 1.138 156 A CA -0.358 51.724 52.037 0.075 0.000 0.960 156 A CB -0.582 18.470 19.000 0.086 0.000 1.208 156 A HN 0.192 nan 8.150 nan 0.000 0.541 157 M N 0.811 120.459 119.600 0.080 0.000 2.209 157 M HA 0.587 5.067 4.480 0.000 0.000 0.355 157 M C 0.284 176.620 176.300 0.060 0.000 1.171 157 M CA -0.343 55.005 55.300 0.080 0.000 1.069 157 M CB 1.112 33.780 32.600 0.114 0.000 1.622 157 M HN 0.261 nan 8.290 nan 0.000 0.459 158 S N 3.296 119.025 115.700 0.049 0.000 2.563 158 S HA 0.089 4.559 4.470 0.000 0.000 0.269 158 S C 0.876 175.493 174.600 0.028 0.000 1.364 158 S CA -0.078 58.144 58.200 0.036 0.000 1.010 158 S CB 0.704 63.922 63.200 0.030 0.000 0.877 158 S HN 0.980 nan 8.310 nan 0.000 0.549 159 R N 1.123 121.637 120.500 0.023 0.000 2.096 159 R HA -0.087 4.253 4.340 0.000 0.000 0.235 159 R C 2.632 178.933 176.300 0.001 0.000 1.127 159 R CA 1.385 57.492 56.100 0.013 0.000 0.968 159 R CB -0.955 29.354 30.300 0.015 0.000 0.861 159 R HN 0.848 nan 8.270 nan 0.000 0.440 160 A N 1.035 123.856 122.820 0.003 0.000 1.898 160 A HA -0.188 4.132 4.320 0.000 0.000 0.216 160 A C 1.876 179.450 177.584 -0.017 0.000 1.181 160 A CA 1.293 53.328 52.037 -0.005 0.000 0.620 160 A CB -0.333 18.668 19.000 0.002 0.000 0.819 160 A HN 0.308 nan 8.150 nan 0.000 0.442 161 E N -0.818 119.375 120.200 -0.012 0.000 2.038 161 E HA -0.233 4.117 4.350 0.000 0.000 0.195 161 E C 2.327 178.887 176.600 -0.067 0.000 1.000 161 E CA 1.277 57.659 56.400 -0.029 0.000 0.803 161 E CB -0.199 29.503 29.700 0.002 0.000 0.750 161 E HN 0.556 nan 8.360 nan 0.000 0.448 162 R N 0.798 121.272 120.500 -0.044 0.000 2.127 162 R HA -0.145 4.195 4.340 0.000 0.000 0.238 162 R C 2.195 178.445 176.300 -0.083 0.000 1.134 162 R CA 1.308 57.371 56.100 -0.063 0.000 0.975 162 R CB 0.064 30.351 30.300 -0.023 0.000 0.865 162 R HN 0.034 nan 8.270 nan 0.000 0.447 163 R N -0.401 120.061 120.500 -0.062 0.000 2.119 163 R HA -0.060 4.280 4.340 0.000 0.000 0.222 163 R C 2.107 178.359 176.300 -0.081 0.000 1.088 163 R CA 0.636 56.702 56.100 -0.058 0.000 0.984 163 R CB -0.238 30.041 30.300 -0.034 0.000 0.884 163 R HN 0.126 nan 8.270 nan 0.000 0.447 164 L N 0.534 121.703 121.223 -0.089 0.000 2.141 164 L HA -0.095 4.245 4.340 0.000 0.000 0.209 164 L C 1.808 178.577 176.870 -0.167 0.000 1.094 164 L CA 1.532 56.308 54.840 -0.105 0.000 0.763 164 L CB -0.054 41.953 42.059 -0.087 0.000 0.908 164 L HN -0.068 nan 8.230 nan 0.000 0.437 165 V N -0.815 118.976 119.914 -0.205 0.000 2.488 165 V HA -0.173 3.947 4.120 0.000 0.000 0.246 165 V C 2.476 178.429 176.094 -0.235 0.000 1.046 165 V CA 1.541 63.672 62.300 -0.281 0.000 1.053 165 V CB -0.363 31.211 31.823 -0.416 0.000 0.679 165 V HN 0.524 nan 8.190 nan 0.000 0.458 166 E N 0.216 120.309 120.200 -0.178 0.000 2.072 166 E HA -0.224 4.126 4.350 0.000 0.000 0.191 166 E C 2.324 178.795 176.600 -0.216 0.000 0.985 166 E CA 0.991 57.286 56.400 -0.175 0.000 0.801 166 E CB 0.016 29.666 29.700 -0.083 0.000 0.750 166 E HN 0.347 nan 8.360 nan 0.000 0.452 167 K N 0.655 120.959 120.400 -0.159 0.000 1.984 167 K HA -0.105 4.215 4.320 0.000 0.000 0.209 167 K C 2.215 178.709 176.600 -0.177 0.000 1.046 167 K CA 1.096 57.301 56.287 -0.137 0.000 0.934 167 K CB -0.601 31.845 32.500 -0.090 0.000 0.717 167 K HN 0.073 nan 8.250 nan 0.000 0.438 168 V N 1.230 121.010 119.914 -0.223 0.000 2.278 168 V HA -0.268 3.852 4.120 0.000 0.000 0.251 168 V C 2.443 178.348 176.094 -0.314 0.000 1.062 168 V CA 1.886 63.983 62.300 -0.337 0.000 1.038 168 V CB -0.287 31.204 31.823 -0.555 0.000 0.646 168 V HN 0.117 nan 8.190 nan 0.000 0.447 169 V N 0.349 120.087 119.914 -0.295 0.000 2.871 169 V HA -0.120 4.000 4.120 0.000 0.000 0.256 169 V C 2.430 178.356 176.094 -0.282 0.000 1.082 169 V CA 1.621 63.761 62.300 -0.266 0.000 1.105 169 V CB -0.248 31.431 31.823 -0.240 0.000 0.713 169 V HN 0.750 nan 8.190 nan 0.000 0.473 170 S N -0.269 115.246 115.700 -0.309 0.000 2.377 170 S HA -0.166 4.304 4.470 0.000 0.000 0.223 170 S C 1.611 176.124 174.600 -0.144 0.000 1.030 170 S CA 1.021 59.039 58.200 -0.303 0.000 0.970 170 S CB -0.382 62.583 63.200 -0.392 0.000 0.830 170 S HN 0.502 nan 8.310 nan 0.000 0.473 171 D N 2.898 123.228 120.400 -0.116 0.000 2.120 171 D HA -0.094 4.547 4.640 0.000 0.000 0.191 171 D C 2.392 178.658 176.300 -0.056 0.000 0.994 171 D CA 1.783 55.750 54.000 -0.056 0.000 0.838 171 D CB -0.985 39.794 40.800 -0.035 0.000 0.976 171 D HN 0.463 nan 8.370 nan 0.000 0.447 172 A N 0.884 123.657 122.820 -0.077 0.000 1.915 172 A HA -0.221 4.099 4.320 0.000 0.000 0.220 172 A C 2.407 179.918 177.584 -0.121 0.000 1.198 172 A CA 1.571 53.562 52.037 -0.077 0.000 0.647 172 A CB -1.098 17.849 19.000 -0.087 0.000 0.825 172 A HN 0.318 nan 8.150 nan 0.000 0.456 173 L N -0.580 120.518 121.223 -0.207 0.000 2.549 173 L HA -0.049 4.291 4.340 0.000 0.000 0.229 173 L C 2.373 179.213 176.870 -0.050 0.000 1.158 173 L CA 0.419 55.058 54.840 -0.335 0.000 0.842 173 L CB -0.411 41.156 42.059 -0.821 0.000 0.952 173 L HN 0.507 nan 8.230 nan 0.000 0.452 174 G N -0.698 108.117 108.800 0.025 0.000 2.813 174 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 174 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 174 G C 1.416 176.353 174.900 0.062 0.000 1.150 174 G CA 0.503 45.660 45.100 0.095 0.000 0.785 174 G HN 0.460 nan 8.290 nan 0.000 0.535 175 G N 0.162 108.973 108.800 0.017 0.000 2.777 175 G HA2 0.237 4.197 3.960 0.000 0.000 0.211 175 G HA3 0.237 4.197 3.960 0.000 0.000 0.211 175 G C 0.668 175.575 174.900 0.011 0.000 1.149 175 G CA -0.436 44.667 45.100 0.006 0.000 0.785 175 G HN 0.355 nan 8.290 nan 0.000 0.536 176 L N 1.172 122.414 121.223 0.032 0.000 2.456 176 L HA 0.300 4.640 4.340 0.000 0.000 0.272 176 L C 0.213 177.134 176.870 0.085 0.000 1.189 176 L CA 0.069 54.941 54.840 0.053 0.000 0.846 176 L CB 0.841 42.968 42.059 0.113 0.000 1.111 176 L HN 0.006 nan 8.230 nan 0.000 0.475 177 K N 1.655 122.080 120.400 0.043 0.000 2.409 177 K HA 0.670 4.990 4.320 0.000 0.000 0.252 177 K C 0.246 176.860 176.600 0.023 0.000 1.036 177 K CA -0.078 56.230 56.287 0.035 0.000 0.871 177 K CB 1.284 33.790 32.500 0.011 0.000 1.374 177 K HN 0.692 nan 8.250 nan 0.000 0.459 178 G N 1.801 110.611 108.800 0.018 0.000 2.574 178 G HA2 -0.360 3.600 3.960 0.000 0.000 0.282 178 G HA3 -0.360 3.600 3.960 0.000 0.000 0.282 178 G C 0.441 175.352 174.900 0.017 0.000 1.257 178 G CA 0.908 46.013 45.100 0.008 0.000 0.956 178 G HN 0.834 nan 8.290 nan 0.000 0.560 179 D N 0.409 120.812 120.400 0.004 0.000 2.403 179 D HA -0.021 4.619 4.640 0.000 0.000 0.227 179 D C 2.040 178.359 176.300 0.032 0.000 0.995 179 D CA 1.302 55.311 54.000 0.015 0.000 0.928 179 D CB -0.150 40.652 40.800 0.004 0.000 0.887 179 D HN 0.479 nan 8.370 nan 0.000 0.529 180 L N -0.480 120.756 121.223 0.023 0.000 2.693 180 L HA 0.374 4.714 4.340 0.000 0.000 0.235 180 L C 1.046 178.095 176.870 0.299 0.000 1.127 180 L CA -0.360 54.513 54.840 0.056 0.000 0.914 180 L CB 0.153 42.105 42.059 -0.178 0.000 1.193 180 L HN -0.021 nan 8.230 nan 0.000 0.502 181 A N 0.200 123.143 122.820 0.205 0.000 2.371 181 A HA 0.646 4.966 4.320 0.000 0.000 0.257 181 A C 0.424 178.088 177.584 0.134 0.000 1.089 181 A CA 0.498 52.685 52.037 0.250 0.000 0.794 181 A CB 0.484 19.560 19.000 0.127 0.000 1.029 181 A HN 0.277 nan 8.150 nan 0.000 0.488 182 G N 0.311 109.151 108.800 0.066 0.000 2.554 182 G HA2 0.522 4.482 3.960 0.000 0.000 0.306 182 G HA3 0.522 4.482 3.960 0.000 0.000 0.306 182 G C -1.283 173.299 174.900 -0.530 0.000 1.320 182 G CA -0.567 44.234 45.100 -0.498 0.000 0.800 182 G HN 0.793 nan 8.290 nan 0.000 0.481 183 K N -0.951 118.963 120.400 -0.810 0.000 2.281 183 K HA 0.606 4.926 4.320 0.000 0.000 0.242 183 K C -1.763 174.342 176.600 -0.825 0.000 0.971 183 K CA -0.869 55.012 56.287 -0.676 0.000 0.834 183 K CB 2.255 34.333 32.500 -0.702 0.000 1.181 183 K HN 0.504 nan 8.250 nan 0.000 0.435 184 Y N 2.581 122.565 120.300 -0.527 0.000 2.331 184 Y HA 0.332 4.882 4.550 0.000 0.000 0.338 184 Y C -1.731 173.913 175.900 -0.427 0.000 0.992 184 Y CA -0.647 57.325 58.100 -0.214 0.000 1.121 184 Y CB 0.678 39.229 38.460 0.152 0.000 1.184 184 Y HN 0.421 nan 8.280 nan 0.000 0.469 185 Y N 7.890 127.739 120.300 -0.753 0.000 2.402 185 Y HA 0.387 4.937 4.550 0.000 0.000 0.332 185 Y C -2.262 173.131 175.900 -0.845 0.000 0.960 185 Y CA -3.171 54.542 58.100 -0.644 0.000 1.228 185 Y CB 0.628 38.884 38.460 -0.340 0.000 1.120 185 Y HN 0.514 nan 8.280 nan 0.000 0.491 186 P HA -0.057 nan 4.420 nan 0.000 0.265 186 P C 0.639 177.844 177.300 -0.159 0.000 1.193 186 P CA -0.113 62.777 63.100 -0.349 0.000 0.765 186 P CB 1.633 33.241 31.700 -0.153 0.000 0.823 187 L N 4.059 125.220 121.223 -0.103 0.000 2.201 187 L HA -0.124 4.216 4.340 0.000 0.000 0.212 187 L C 2.526 179.359 176.870 -0.061 0.000 1.105 187 L CA 2.480 57.271 54.840 -0.082 0.000 0.775 187 L CB -1.484 40.510 42.059 -0.109 0.000 0.913 187 L HN 0.480 nan 8.230 nan 0.000 0.440 188 T N -5.082 109.434 114.554 -0.063 0.000 2.995 188 T HA -0.107 4.243 4.350 0.000 0.000 0.269 188 T C 1.345 176.031 174.700 -0.023 0.000 1.091 188 T CA 1.300 63.377 62.100 -0.039 0.000 1.128 188 T CB -0.662 68.185 68.868 -0.034 0.000 0.891 188 T HN 0.444 nan 8.240 nan 0.000 0.492 189 T N -1.234 113.301 114.554 -0.032 0.000 3.228 189 T HA 0.486 4.836 4.350 0.000 0.000 0.278 189 T C 0.057 174.745 174.700 -0.020 0.000 1.014 189 T CA -0.746 61.341 62.100 -0.022 0.000 0.904 189 T CB -0.381 68.473 68.868 -0.023 0.000 1.110 189 T HN 0.453 nan 8.240 nan 0.000 0.541 190 M N 3.763 123.348 119.600 -0.026 0.000 2.209 190 M HA 0.406 4.886 4.480 0.000 0.000 0.355 190 M C -0.286 176.005 176.300 -0.016 0.000 1.171 190 M CA -0.829 54.456 55.300 -0.025 0.000 1.069 190 M CB 1.044 33.616 32.600 -0.045 0.000 1.622 190 M HN 0.267 nan 8.290 nan 0.000 0.459 191 N N 3.407 122.097 118.700 -0.016 0.000 2.513 191 N HA -0.009 4.731 4.740 0.000 0.000 0.274 191 N C 0.213 175.717 175.510 -0.010 0.000 1.189 191 N CA 0.018 53.062 53.050 -0.009 0.000 0.975 191 N CB 0.936 39.417 38.487 -0.010 0.000 1.157 191 N HN 0.961 nan 8.380 nan 0.000 0.465 192 E N 1.111 121.310 120.200 -0.001 0.000 2.171 192 E HA -0.255 4.095 4.350 0.000 0.000 0.197 192 E C 0.752 177.344 176.600 -0.013 0.000 0.997 192 E CA 1.614 58.014 56.400 0.000 0.000 0.810 192 E CB 0.163 29.866 29.700 0.005 0.000 0.738 192 E HN 0.634 nan 8.360 nan 0.000 0.467 193 K N 0.420 120.810 120.400 -0.017 0.000 2.098 193 K HA -0.043 4.277 4.320 0.000 0.000 0.203 193 K C 1.793 178.374 176.600 -0.031 0.000 1.051 193 K CA 1.253 57.526 56.287 -0.022 0.000 0.957 193 K CB 0.035 32.523 32.500 -0.019 0.000 0.738 193 K HN 0.116 nan 8.250 nan 0.000 0.447 194 D N 0.751 121.128 120.400 -0.038 0.000 2.092 194 D HA -0.223 4.417 4.640 0.000 0.000 0.193 194 D C 1.923 178.186 176.300 -0.062 0.000 0.994 194 D CA 1.200 55.166 54.000 -0.057 0.000 0.828 194 D CB -0.243 40.514 40.800 -0.072 0.000 0.963 194 D HN 0.237 nan 8.370 nan 0.000 0.450 195 Q N 0.586 120.352 119.800 -0.057 0.000 2.096 195 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 195 Q C 1.901 177.867 176.000 -0.057 0.000 0.993 195 Q CA 1.757 57.524 55.803 -0.060 0.000 0.862 195 Q CB 0.022 28.742 28.738 -0.030 0.000 0.915 195 Q HN 0.347 nan 8.270 nan 0.000 0.416 196 E N -0.414 119.761 120.200 -0.043 0.000 2.106 196 E HA -0.236 4.114 4.350 0.000 0.000 0.192 196 E C 2.038 178.607 176.600 -0.052 0.000 0.984 196 E CA 1.086 57.459 56.400 -0.046 0.000 0.806 196 E CB 0.003 29.680 29.700 -0.038 0.000 0.750 196 E HN 0.329 nan 8.360 nan 0.000 0.458 197 Q N 1.002 120.777 119.800 -0.041 0.000 2.079 197 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 197 Q C 2.009 178.005 176.000 -0.007 0.000 0.974 197 Q CA 1.160 56.946 55.803 -0.028 0.000 0.840 197 Q CB -0.116 28.611 28.738 -0.018 0.000 0.898 197 Q HN 0.261 nan 8.270 nan 0.000 0.430 198 L N -0.372 120.851 121.223 0.000 0.000 2.083 198 L HA -0.167 4.173 4.340 0.000 0.000 0.209 198 L C 2.250 179.126 176.870 0.009 0.000 1.083 198 L CA 0.953 55.836 54.840 0.072 0.000 0.752 198 L CB -0.410 41.653 42.059 0.006 0.000 0.899 198 L HN 0.307 nan 8.230 nan 0.000 0.433 199 I N -0.533 119.997 120.570 -0.067 0.000 2.113 199 I HA -0.305 3.865 4.170 0.000 0.000 0.238 199 I C 2.604 178.612 176.117 -0.181 0.000 1.070 199 I CA 1.377 62.612 61.300 -0.108 0.000 1.332 199 I CB -0.397 37.542 38.000 -0.103 0.000 1.044 199 I HN 0.272 nan 8.210 nan 0.000 0.402 200 E N 0.714 120.815 120.200 -0.166 0.000 2.097 200 E HA -0.275 4.075 4.350 0.000 0.000 0.196 200 E C 1.259 177.669 176.600 -0.318 0.000 1.000 200 E CA 1.573 57.841 56.400 -0.221 0.000 0.804 200 E CB -0.106 29.516 29.700 -0.130 0.000 0.740 200 E HN 0.440 nan 8.360 nan 0.000 0.454 201 D N -0.852 119.400 120.400 -0.245 0.000 2.363 201 D HA -0.064 4.576 4.640 0.000 0.000 0.226 201 D C -0.067 175.820 176.300 -0.689 0.000 1.020 201 D CA 0.493 54.281 54.000 -0.353 0.000 0.892 201 D CB -0.023 40.691 40.800 -0.143 0.000 0.900 201 D HN 0.292 nan 8.370 nan 0.000 0.531 202 H N -2.282 116.514 119.070 -0.457 0.000 3.049 202 H HA -0.191 4.365 4.556 0.000 0.000 0.250 202 H C 0.500 175.649 175.328 -0.298 0.000 1.219 202 H CA 0.534 56.375 56.048 -0.346 0.000 1.117 202 H CB -1.702 27.853 29.762 -0.345 0.000 1.251 202 H HN 0.235 nan 8.280 nan 0.000 0.338 203 F N -0.232 119.796 119.950 0.130 0.000 2.390 203 F HA 0.174 4.701 4.527 0.000 0.000 0.281 203 F C 1.500 177.457 175.800 0.261 0.000 1.016 203 F CA 0.086 58.175 58.000 0.148 0.000 1.286 203 F CB -0.126 38.874 39.000 0.001 0.000 1.134 203 F HN 0.025 nan 8.300 nan 0.000 0.597 204 L N 0.552 121.900 121.223 0.209 0.000 2.439 204 L HA 0.348 4.688 4.340 0.000 0.000 0.259 204 L C -0.386 176.259 176.870 -0.375 0.000 1.129 204 L CA -1.213 53.511 54.840 -0.193 0.000 0.803 204 L CB 0.205 42.056 42.059 -0.346 0.000 1.161 204 L HN 0.047 nan 8.230 nan 0.000 0.462 205 F N -0.175 119.354 119.950 -0.701 0.000 2.389 205 F HA 0.472 4.999 4.527 0.000 0.000 0.337 205 F C 0.512 176.146 175.800 -0.277 0.000 1.112 205 F CA -1.091 56.461 58.000 -0.747 0.000 1.192 205 F CB -0.479 37.830 39.000 -1.152 0.000 1.185 205 F HN 0.693 nan 8.300 nan 0.000 0.552 206 E N 1.933 122.160 120.200 0.045 0.000 2.425 206 E HA 0.097 4.447 4.350 0.000 0.000 0.258 206 E C -0.786 175.823 176.600 0.016 0.000 1.151 206 E CA -0.772 55.626 56.400 -0.003 0.000 0.958 206 E CB 0.446 30.121 29.700 -0.042 0.000 0.968 206 E HN 0.659 nan 8.360 nan 0.000 0.451 207 K N 1.939 122.307 120.400 -0.053 0.000 2.484 207 K HA 0.043 4.363 4.320 0.000 0.000 0.280 207 K C -1.779 174.642 176.600 -0.298 0.000 1.013 207 K CA -1.033 55.176 56.287 -0.131 0.000 1.029 207 K CB 0.211 32.644 32.500 -0.111 0.000 0.902 207 K HN 0.470 nan 8.250 nan 0.000 0.481 208 P HA -0.083 nan 4.420 nan 0.000 0.248 208 P C 0.279 177.303 177.300 -0.461 0.000 1.553 208 P CA 0.582 63.177 63.100 -0.842 0.000 0.901 208 P CB -0.578 30.024 31.700 -1.830 0.000 1.816 209 T N -3.421 110.967 114.554 -0.277 0.000 3.069 209 T HA 0.207 4.557 4.350 0.000 0.000 0.252 209 T C 0.959 175.593 174.700 -0.110 0.000 1.053 209 T CA -0.211 61.786 62.100 -0.172 0.000 0.964 209 T CB -0.197 68.597 68.868 -0.122 0.000 1.005 209 T HN 0.135 nan 8.240 nan 0.000 0.532 210 G N 0.316 109.046 108.800 -0.117 0.000 2.406 210 G HA2 0.509 4.469 3.960 0.000 0.000 0.251 210 G HA3 0.509 4.469 3.960 0.000 0.000 0.251 210 G C 1.134 176.014 174.900 -0.034 0.000 1.271 210 G CA -0.207 44.858 45.100 -0.059 0.000 0.859 210 G HN 0.383 nan 8.290 nan 0.000 0.540 211 A N 2.569 125.392 122.820 0.006 0.000 1.908 211 A HA -0.093 4.227 4.320 0.000 0.000 0.218 211 A C 2.262 179.850 177.584 0.007 0.000 1.181 211 A CA 1.834 53.879 52.037 0.013 0.000 0.627 211 A CB -0.404 18.621 19.000 0.041 0.000 0.818 211 A HN 0.852 nan 8.150 nan 0.000 0.445 212 L N -0.732 120.498 121.223 0.012 0.000 2.044 212 L HA 0.007 4.347 4.340 0.000 0.000 0.205 212 L C 2.228 179.097 176.870 -0.002 0.000 1.075 212 L CA 2.051 56.896 54.840 0.008 0.000 0.747 212 L CB -0.662 41.405 42.059 0.014 0.000 0.903 212 L HN 0.349 nan 8.230 nan 0.000 0.435 213 L N -0.673 120.542 121.223 -0.014 0.000 2.261 213 L HA -0.190 4.150 4.340 0.000 0.000 0.216 213 L C 2.157 179.014 176.870 -0.021 0.000 1.114 213 L CA 2.249 57.077 54.840 -0.021 0.000 0.777 213 L CB -0.539 41.486 42.059 -0.056 0.000 0.910 213 L HN 0.690 nan 8.230 nan 0.000 0.440 214 T N -5.872 108.664 114.554 -0.030 0.000 2.980 214 T HA -0.053 4.297 4.350 0.000 0.000 0.239 214 T C 1.788 176.483 174.700 -0.009 0.000 1.011 214 T CA 0.704 62.787 62.100 -0.028 0.000 1.171 214 T CB -0.984 67.855 68.868 -0.049 0.000 0.873 214 T HN 0.384 nan 8.240 nan 0.000 0.431 215 T N 2.149 116.698 114.554 -0.008 0.000 2.849 215 T HA -0.126 4.224 4.350 0.000 0.000 0.270 215 T C 2.250 176.950 174.700 -0.000 0.000 1.066 215 T CA 1.596 63.694 62.100 -0.004 0.000 1.130 215 T CB -0.892 67.974 68.868 -0.004 0.000 0.864 215 T HN 0.611 nan 8.240 nan 0.000 0.481 216 S N 0.838 116.540 115.700 0.003 0.000 2.527 216 S HA 0.376 4.846 4.470 0.000 0.000 0.222 216 S C 1.891 176.504 174.600 0.022 0.000 0.985 216 S CA 0.389 58.595 58.200 0.010 0.000 0.921 216 S CB -0.685 62.521 63.200 0.010 0.000 0.772 216 S HN 1.251 nan 8.310 nan 0.000 0.529 217 G N -0.013 108.801 108.800 0.024 0.000 2.149 217 G HA2 -0.243 3.717 3.960 0.000 0.000 0.235 217 G HA3 -0.243 3.717 3.960 0.000 0.000 0.235 217 G C 0.353 175.288 174.900 0.058 0.000 1.018 217 G CA -0.051 45.072 45.100 0.039 0.000 0.728 217 G HN 0.592 nan 8.290 nan 0.000 0.508 218 C N 0.575 119.909 119.300 0.056 0.000 2.449 218 C HA 0.592 5.052 4.460 0.000 0.000 0.322 218 C C 2.102 177.187 174.990 0.158 0.000 1.309 218 C CA 0.929 59.998 59.018 0.085 0.000 1.657 218 C CB -1.294 26.482 27.740 0.059 0.000 1.718 218 C HN 1.034 nan 8.230 nan 0.000 0.596 219 A N -0.489 122.422 122.820 0.153 0.000 2.600 219 A HA 0.272 4.592 4.320 0.000 0.000 0.252 219 A C 0.625 178.362 177.584 0.254 0.000 1.200 219 A CA -0.358 51.838 52.037 0.264 0.000 0.981 219 A CB -0.001 19.010 19.000 0.020 0.000 1.207 219 A HN 0.546 nan 8.150 nan 0.000 0.577 220 R N 1.733 122.329 120.500 0.161 0.000 2.697 220 R HA 0.119 4.459 4.340 0.000 0.000 0.265 220 R C -0.286 176.108 176.300 0.157 0.000 1.009 220 R CA 0.920 57.098 56.100 0.130 0.000 1.099 220 R CB -0.030 30.323 30.300 0.089 0.000 0.965 220 R HN 0.424 nan 8.270 nan 0.000 0.428 221 D N -0.469 120.010 120.400 0.132 0.000 2.911 221 D HA -0.253 4.387 4.640 0.000 0.000 0.227 221 D C -0.504 175.878 176.300 0.138 0.000 1.164 221 D CA 0.849 54.913 54.000 0.108 0.000 0.782 221 D CB -0.943 39.894 40.800 0.061 0.000 1.094 221 D HN 0.540 nan 8.370 nan 0.000 0.425 222 W N 2.245 123.557 121.300 0.020 0.000 2.210 222 W HA 0.159 4.819 4.660 0.000 0.000 0.330 222 W C -1.491 175.045 176.519 0.029 0.000 1.334 222 W CA -0.700 56.661 57.345 0.026 0.000 1.227 222 W CB 0.451 29.924 29.460 0.020 0.000 1.178 222 W HN -0.020 nan 8.180 nan 0.000 0.560 223 P HA 0.014 nan 4.420 nan 0.000 0.266 223 P C -0.328 176.737 177.300 -0.392 0.000 1.561 223 P CA -0.098 62.570 63.100 -0.720 0.000 1.089 223 P CB -0.055 31.341 31.700 -0.507 0.000 1.534 224 D N 1.402 121.696 120.400 -0.177 0.000 2.412 224 D HA 0.195 4.836 4.640 0.000 0.000 0.257 224 D C 1.429 177.658 176.300 -0.118 0.000 1.217 224 D CA 1.791 55.729 54.000 -0.103 0.000 0.897 224 D CB -0.171 40.608 40.800 -0.036 0.000 1.132 224 D HN 0.340 nan 8.370 nan 0.000 0.493 225 G N 3.581 112.327 108.800 -0.091 0.000 2.195 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.224 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.224 225 G C 0.449 175.310 174.900 -0.065 0.000 0.990 225 G CA -0.109 44.953 45.100 -0.063 0.000 0.639 225 G HN 0.603 nan 8.290 nan 0.000 0.514 226 R N 0.160 120.576 120.500 -0.140 0.000 2.643 226 R HA 0.792 5.132 4.340 0.000 0.000 0.272 226 R C 0.725 177.087 176.300 0.103 0.000 0.995 226 R CA 0.705 56.744 56.100 -0.103 0.000 1.032 226 R CB 1.656 31.684 30.300 -0.454 0.000 1.126 226 R HN 0.910 nan 8.270 nan 0.000 0.505 227 G N -0.093 108.889 108.800 0.302 0.000 2.428 227 G HA2 0.465 4.425 3.960 0.000 0.000 0.304 227 G HA3 0.465 4.425 3.960 0.000 0.000 0.304 227 G C -1.826 173.320 174.900 0.409 0.000 1.303 227 G CA -0.568 44.729 45.100 0.328 0.000 0.825 227 G HN 0.503 nan 8.290 nan 0.000 0.484 228 I N -0.597 120.173 120.570 0.334 0.000 2.692 228 I HA 0.660 4.830 4.170 0.000 0.000 0.293 228 I C -1.990 174.469 176.117 0.570 0.000 1.200 228 I CA -1.041 60.513 61.300 0.423 0.000 1.036 228 I CB 2.191 40.306 38.000 0.192 0.000 1.258 228 I HN 0.776 nan 8.210 nan 0.000 0.421 229 W N 7.914 129.469 121.300 0.424 0.000 2.736 229 W HA 0.662 5.322 4.660 0.000 0.000 0.335 229 W C -1.407 175.272 176.519 0.267 0.000 1.059 229 W CA -0.026 57.512 57.345 0.321 0.000 1.226 229 W CB 1.024 30.646 29.460 0.269 0.000 1.416 229 W HN 0.652 nan 8.180 nan 0.000 0.505 230 H N 2.141 120.968 119.070 -0.404 0.000 3.068 230 H HA 0.403 4.959 4.556 0.000 0.000 0.342 230 H C -0.378 174.550 175.328 -0.667 0.000 1.284 230 H CA -1.151 54.671 56.048 -0.376 0.000 1.181 230 H CB 0.250 29.944 29.762 -0.114 0.000 1.898 230 H HN 0.451 nan 8.280 nan 0.000 0.540 231 N N 1.028 119.649 118.700 -0.132 0.000 2.267 231 N HA 0.000 4.740 4.740 0.000 0.000 0.269 231 N C 0.133 175.681 175.510 0.063 0.000 1.287 231 N CA -0.053 52.963 53.050 -0.057 0.000 0.916 231 N CB 0.027 38.599 38.487 0.141 0.000 1.052 231 N HN 0.718 nan 8.380 nan 0.000 0.496 232 N N -0.378 118.340 118.700 0.029 0.000 2.305 232 N HA -0.030 4.710 4.740 0.000 0.000 0.179 232 N C 1.148 176.649 175.510 -0.015 0.000 1.019 232 N CA 0.644 53.706 53.050 0.020 0.000 0.869 232 N CB -0.146 38.345 38.487 0.007 0.000 1.000 232 N HN 0.605 nan 8.380 nan 0.000 0.431 233 E N 1.042 121.240 120.200 -0.004 0.000 2.204 233 E HA -0.063 4.287 4.350 0.000 0.000 0.195 233 E C -0.037 176.507 176.600 -0.093 0.000 0.990 233 E CA 0.429 56.817 56.400 -0.019 0.000 0.821 233 E CB 0.027 29.742 29.700 0.024 0.000 0.750 233 E HN 0.165 nan 8.360 nan 0.000 0.477 234 K N 0.292 120.610 120.400 -0.136 0.000 3.161 234 K HA -0.165 4.155 4.320 0.000 0.000 0.270 234 K C -0.048 176.475 176.600 -0.128 0.000 1.115 234 K CA 0.628 56.709 56.287 -0.342 0.000 0.789 234 K CB -1.186 30.780 32.500 -0.890 0.000 1.256 234 K HN 0.269 nan 8.250 nan 0.000 0.492 235 N N -0.127 118.607 118.700 0.056 0.000 2.205 235 N HA 0.094 4.834 4.740 0.000 0.000 0.201 235 N C -0.257 175.415 175.510 0.271 0.000 1.128 235 N CA -0.095 53.048 53.050 0.155 0.000 0.867 235 N CB 0.371 38.942 38.487 0.140 0.000 0.996 235 N HN 0.194 nan 8.380 nan 0.000 0.503 236 F N 0.883 120.910 119.950 0.128 0.000 2.562 236 F HA 0.643 5.170 4.527 0.000 0.000 0.319 236 F C -1.943 174.042 175.800 0.308 0.000 1.154 236 F CA -1.068 57.059 58.000 0.212 0.000 0.931 236 F CB 1.072 40.209 39.000 0.230 0.000 1.198 236 F HN -0.169 nan 8.300 nan 0.000 0.444 237 L N 5.656 126.681 121.223 -0.330 0.000 2.479 237 L HA 0.802 5.142 4.340 0.000 0.000 0.255 237 L C -1.288 175.515 176.870 -0.112 0.000 1.026 237 L CA -1.119 53.730 54.840 0.014 0.000 0.842 237 L CB 1.928 44.080 42.059 0.155 0.000 1.444 237 L HN 0.319 nan 8.230 nan 0.000 0.409 238 V N -0.163 119.902 119.914 0.252 0.000 2.577 238 V HA 0.460 4.580 4.120 0.000 0.000 0.303 238 V C -1.308 175.076 176.094 0.484 0.000 1.042 238 V CA -0.442 61.969 62.300 0.184 0.000 0.872 238 V CB 1.909 33.775 31.823 0.071 0.000 0.998 238 V HN 0.573 nan 8.190 nan 0.000 0.423 239 W N 5.037 126.473 121.300 0.226 0.000 2.316 239 W HA 0.631 5.291 4.660 0.000 0.000 0.311 239 W C -0.148 176.526 176.519 0.258 0.000 1.217 239 W CA -1.354 56.205 57.345 0.357 0.000 1.199 239 W CB 0.727 30.442 29.460 0.424 0.000 1.202 239 W HN 0.335 nan 8.180 nan 0.000 0.528 240 I N 5.263 126.140 120.570 0.512 0.000 2.390 240 I HA 0.106 4.276 4.170 0.000 0.000 0.283 240 I C -0.151 176.068 176.117 0.169 0.000 1.016 240 I CA -0.710 60.750 61.300 0.267 0.000 1.151 240 I CB 0.673 38.787 38.000 0.190 0.000 1.293 240 I HN 0.381 nan 8.210 nan 0.000 0.458 241 N N 4.079 122.839 118.700 0.100 0.000 2.806 241 N HA -0.164 4.576 4.740 0.000 0.000 0.248 241 N C 0.345 175.773 175.510 -0.137 0.000 1.081 241 N CA 0.757 53.819 53.050 0.020 0.000 0.680 241 N CB -0.579 37.901 38.487 -0.013 0.000 0.941 241 N HN 0.742 nan 8.380 nan 0.000 0.554 242 E N 0.589 120.667 120.200 -0.204 0.000 2.799 242 E HA 0.100 4.450 4.350 0.000 0.000 0.298 242 E C 1.137 177.685 176.600 -0.086 0.000 0.805 242 E CA -0.063 56.104 56.400 -0.387 0.000 1.265 242 E CB 0.249 29.432 29.700 -0.863 0.000 2.052 242 E HN 0.413 nan 8.360 nan 0.000 0.541 243 E N -0.144 120.036 120.200 -0.033 0.000 2.122 243 E HA -0.053 4.297 4.350 0.000 0.000 0.190 243 E C -0.326 176.288 176.600 0.023 0.000 0.977 243 E CA 0.504 56.915 56.400 0.020 0.000 0.820 243 E CB 0.373 30.099 29.700 0.044 0.000 0.770 243 E HN 0.127 nan 8.360 nan 0.000 0.462 244 D N -1.436 118.994 120.400 0.050 0.000 2.342 244 D HA 0.150 4.790 4.640 0.000 0.000 0.243 244 D C 0.326 176.691 176.300 0.108 0.000 1.019 244 D CA -0.410 53.610 54.000 0.034 0.000 0.864 244 D CB 1.147 41.974 40.800 0.045 0.000 1.315 244 D HN 0.181 nan 8.370 nan 0.000 0.468 245 H N 0.631 119.714 119.070 0.022 0.000 2.325 245 H HA -0.113 4.443 4.556 0.000 0.000 0.293 245 H C 0.423 175.765 175.328 0.023 0.000 1.106 245 H CA 1.007 57.059 56.048 0.006 0.000 1.247 245 H CB 0.342 30.096 29.762 -0.013 0.000 1.359 245 H HN 0.273 nan 8.280 nan 0.000 0.488 246 I N 0.146 120.816 120.570 0.166 0.000 2.647 246 I HA 0.355 4.525 4.170 0.000 0.000 0.295 246 I C -0.529 175.647 176.117 0.097 0.000 1.078 246 I CA -0.830 60.534 61.300 0.107 0.000 1.048 246 I CB 2.387 40.408 38.000 0.036 0.000 1.239 246 I HN 0.019 nan 8.210 nan 0.000 0.421 247 R N 4.449 125.018 120.500 0.115 0.000 2.502 247 R HA 0.550 4.890 4.340 0.000 0.000 0.300 247 R C -1.276 174.976 176.300 -0.080 0.000 0.984 247 R CA -0.799 55.305 56.100 0.008 0.000 0.882 247 R CB 2.368 32.654 30.300 -0.024 0.000 1.180 247 R HN 0.327 nan 8.270 nan 0.000 0.444 248 V N 5.088 124.959 119.914 -0.071 0.000 2.567 248 V HA 0.526 4.646 4.120 0.000 0.000 0.289 248 V C 0.398 176.453 176.094 -0.066 0.000 1.049 248 V CA -0.419 61.828 62.300 -0.089 0.000 0.969 248 V CB 1.502 33.336 31.823 0.018 0.000 0.995 248 V HN 0.567 nan 8.190 nan 0.000 0.471 249 I N 3.345 123.802 120.570 -0.188 0.000 2.571 249 I HA 0.419 4.589 4.170 0.000 0.000 0.289 249 I C -0.468 175.649 176.117 0.000 0.000 1.115 249 I CA -0.047 61.169 61.300 -0.141 0.000 1.045 249 I CB 2.230 40.049 38.000 -0.302 0.000 1.238 249 I HN 0.602 nan 8.210 nan 0.000 0.424 250 S N 8.264 124.050 115.700 0.143 0.000 2.500 250 S HA 0.958 5.428 4.470 0.000 0.000 0.301 250 S C -0.728 173.941 174.600 0.114 0.000 1.092 250 S CA -0.502 57.840 58.200 0.237 0.000 1.030 250 S CB 1.039 64.489 63.200 0.418 0.000 1.031 250 S HN 0.630 nan 8.310 nan 0.000 0.483 251 M N 2.877 122.557 119.600 0.133 0.000 2.643 251 M HA 0.556 5.036 4.480 0.000 0.000 0.276 251 M C -2.023 174.339 176.300 0.103 0.000 1.200 251 M CA -0.834 54.516 55.300 0.083 0.000 0.863 251 M CB 1.873 34.508 32.600 0.058 0.000 1.711 251 M HN 0.704 nan 8.290 nan 0.000 0.492 252 Q N 0.826 120.660 119.800 0.056 0.000 2.594 252 Q HA 0.523 4.863 4.340 0.000 0.000 0.278 252 Q C -2.081 173.924 176.000 0.010 0.000 0.961 252 Q CA -1.107 54.731 55.803 0.059 0.000 0.844 252 Q CB 2.458 31.238 28.738 0.070 0.000 1.475 252 Q HN 0.854 nan 8.270 nan 0.000 0.389 253 K N 0.480 120.885 120.400 0.008 0.000 2.276 253 K HA 0.615 4.935 4.320 0.000 0.000 0.259 253 K C 0.297 176.905 176.600 0.014 0.000 1.001 253 K CA 1.424 57.701 56.287 -0.016 0.000 0.927 253 K CB 0.553 33.049 32.500 -0.007 0.000 0.969 253 K HN 0.952 nan 8.250 nan 0.000 0.490 254 G N -0.335 108.475 108.800 0.018 0.000 2.498 254 G HA2 -0.060 3.901 3.960 0.000 0.000 0.651 254 G HA3 -0.060 3.901 3.960 0.000 0.000 0.651 254 G C 0.183 175.129 174.900 0.078 0.000 1.284 254 G CA -0.549 44.581 45.100 0.049 0.000 0.950 254 G HN 0.715 nan 8.290 nan 0.000 0.511 255 G N -1.007 107.864 108.800 0.118 0.000 3.502 255 G HA2 0.409 4.369 3.960 0.000 0.000 0.267 255 G HA3 0.409 4.369 3.960 0.000 0.000 0.267 255 G C 0.166 175.186 174.900 0.199 0.000 1.090 255 G CA 0.869 46.091 45.100 0.202 0.000 0.795 255 G HN 0.636 nan 8.290 nan 0.000 0.535 256 D N 1.372 121.843 120.400 0.119 0.000 2.558 256 D HA 0.143 4.783 4.640 0.000 0.000 0.221 256 D C 1.607 177.966 176.300 0.099 0.000 1.143 256 D CA -0.325 53.724 54.000 0.081 0.000 1.010 256 D CB 0.246 41.083 40.800 0.062 0.000 1.068 256 D HN 0.083 nan 8.370 nan 0.000 0.511 257 L N 2.367 123.667 121.223 0.129 0.000 1.989 257 L HA -0.206 4.134 4.340 0.000 0.000 0.211 257 L C 2.306 179.259 176.870 0.139 0.000 1.071 257 L CA 1.307 56.228 54.840 0.135 0.000 0.749 257 L CB -0.042 42.130 42.059 0.187 0.000 0.890 257 L HN 0.261 nan 8.230 nan 0.000 0.431 258 K N -0.410 120.058 120.400 0.114 0.000 2.107 258 K HA -0.267 4.053 4.320 0.000 0.000 0.211 258 K C 1.780 178.487 176.600 0.178 0.000 1.049 258 K CA 1.961 58.350 56.287 0.170 0.000 0.927 258 K CB -0.144 32.409 32.500 0.088 0.000 0.714 258 K HN 0.472 nan 8.250 nan 0.000 0.452 259 A N -0.360 122.529 122.820 0.115 0.000 2.021 259 A HA 0.022 4.342 4.320 0.000 0.000 0.216 259 A C 2.081 179.721 177.584 0.094 0.000 1.163 259 A CA 0.745 52.829 52.037 0.077 0.000 0.676 259 A CB -0.019 19.016 19.000 0.058 0.000 0.818 259 A HN 0.146 nan 8.150 nan 0.000 0.453 260 V N -0.917 119.078 119.914 0.135 0.000 2.427 260 V HA -0.173 3.947 4.120 0.000 0.000 0.248 260 V C 2.213 178.466 176.094 0.266 0.000 1.051 260 V CA 1.797 64.194 62.300 0.161 0.000 1.048 260 V CB -0.809 31.083 31.823 0.115 0.000 0.666 260 V HN 0.628 nan 8.190 nan 0.000 0.456 261 F N 1.025 121.021 119.950 0.076 0.000 2.146 261 F HA -0.121 4.406 4.527 0.000 0.000 0.298 261 F C 2.707 178.548 175.800 0.067 0.000 1.096 261 F CA 1.684 59.762 58.000 0.129 0.000 1.275 261 F CB -0.872 38.205 39.000 0.129 0.000 1.008 261 F HN 0.186 nan 8.300 nan 0.000 0.480 262 S N -0.005 115.626 115.700 -0.115 0.000 2.399 262 S HA -0.207 4.263 4.470 0.000 0.000 0.231 262 S C 2.384 176.802 174.600 -0.303 0.000 1.022 262 S CA 1.341 59.133 58.200 -0.680 0.000 0.983 262 S CB -0.399 62.328 63.200 -0.787 0.000 0.803 262 S HN 0.521 nan 8.310 nan 0.000 0.480 263 R N -0.962 119.508 120.500 -0.050 0.000 2.127 263 R HA 0.020 4.360 4.340 0.000 0.000 0.217 263 R C 2.078 178.441 176.300 0.105 0.000 1.074 263 R CA 1.165 57.270 56.100 0.007 0.000 0.991 263 R CB -0.499 29.852 30.300 0.084 0.000 0.895 263 R HN 0.530 nan 8.270 nan 0.000 0.450 264 F N 1.251 121.272 119.950 0.118 0.000 2.216 264 F HA -0.041 4.486 4.527 0.000 0.000 0.300 264 F C 1.889 177.776 175.800 0.146 0.000 1.085 264 F CA 1.312 59.438 58.000 0.211 0.000 1.326 264 F CB -0.244 38.915 39.000 0.264 0.000 1.027 264 F HN 0.086 nan 8.300 nan 0.000 0.497 265 A N 0.637 123.427 122.820 -0.049 0.000 1.872 265 A HA -0.077 4.243 4.320 0.000 0.000 0.214 265 A C 2.385 179.852 177.584 -0.195 0.000 1.187 265 A CA 1.210 53.140 52.037 -0.180 0.000 0.614 265 A CB -0.706 18.215 19.000 -0.131 0.000 0.826 265 A HN 0.368 nan 8.150 nan 0.000 0.442 266 R N -0.711 119.686 120.500 -0.171 0.000 2.096 266 R HA -0.161 4.179 4.340 0.000 0.000 0.240 266 R C 2.385 178.541 176.300 -0.239 0.000 1.139 266 R CA 1.434 57.427 56.100 -0.179 0.000 0.952 266 R CB -0.796 29.398 30.300 -0.177 0.000 0.854 266 R HN 0.548 nan 8.270 nan 0.000 0.436 267 G N 1.425 110.041 108.800 -0.308 0.000 2.545 267 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 267 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 267 G C 1.316 176.117 174.900 -0.165 0.000 1.218 267 G CA 0.838 45.677 45.100 -0.435 0.000 0.787 267 G HN 0.241 nan 8.290 nan 0.000 0.571 268 L N 0.707 121.801 121.223 -0.215 0.000 1.971 268 L HA -0.061 4.279 4.340 0.000 0.000 0.215 268 L C 2.854 179.617 176.870 -0.178 0.000 1.072 268 L CA 1.655 56.342 54.840 -0.256 0.000 0.758 268 L CB -0.685 41.060 42.059 -0.524 0.000 0.889 268 L HN 0.274 nan 8.230 nan 0.000 0.433 269 L N -0.609 120.511 121.223 -0.172 0.000 1.997 269 L HA -0.268 4.073 4.340 0.000 0.000 0.216 269 L C 2.741 179.550 176.870 -0.101 0.000 1.074 269 L CA 1.672 56.444 54.840 -0.115 0.000 0.763 269 L CB -0.869 41.132 42.059 -0.097 0.000 0.890 269 L HN 0.383 nan 8.230 nan 0.000 0.434 270 E N -0.228 119.901 120.200 -0.119 0.000 2.077 270 E HA -0.170 4.180 4.350 0.000 0.000 0.193 270 E C 2.315 178.857 176.600 -0.097 0.000 0.989 270 E CA 1.239 57.575 56.400 -0.108 0.000 0.800 270 E CB -0.269 29.349 29.700 -0.137 0.000 0.746 270 E HN 0.345 nan 8.360 nan 0.000 0.452 271 V N 1.618 121.474 119.914 -0.097 0.000 2.343 271 V HA -0.221 3.899 4.120 0.000 0.000 0.247 271 V C 2.205 178.248 176.094 -0.085 0.000 1.051 271 V CA 1.693 63.938 62.300 -0.093 0.000 1.036 271 V CB -0.429 31.355 31.823 -0.066 0.000 0.654 271 V HN 0.235 nan 8.190 nan 0.000 0.451 272 E N 0.126 120.276 120.200 -0.083 0.000 2.072 272 E HA -0.239 4.111 4.350 0.000 0.000 0.191 272 E C 2.431 179.006 176.600 -0.041 0.000 0.985 272 E CA 1.218 57.580 56.400 -0.062 0.000 0.801 272 E CB -0.241 29.422 29.700 -0.061 0.000 0.750 272 E HN 0.518 nan 8.360 nan 0.000 0.452 273 R N 1.275 121.747 120.500 -0.047 0.000 2.105 273 R HA -0.154 4.186 4.340 0.000 0.000 0.239 273 R C 2.250 178.528 176.300 -0.037 0.000 1.135 273 R CA 1.117 57.193 56.100 -0.040 0.000 0.967 273 R CB -0.247 30.026 30.300 -0.045 0.000 0.861 273 R HN 0.154 nan 8.270 nan 0.000 0.442 274 L N 0.126 121.323 121.223 -0.044 0.000 2.109 274 L HA -0.119 4.221 4.340 0.000 0.000 0.207 274 L C 2.688 179.550 176.870 -0.014 0.000 1.086 274 L CA 0.751 55.568 54.840 -0.037 0.000 0.760 274 L CB -0.300 41.725 42.059 -0.057 0.000 0.910 274 L HN 0.253 nan 8.230 nan 0.000 0.437 275 M N -0.179 119.415 119.600 -0.011 0.000 2.159 275 M HA -0.228 4.252 4.480 0.000 0.000 0.263 275 M C 2.262 178.589 176.300 0.045 0.000 1.063 275 M CA 1.656 56.979 55.300 0.039 0.000 1.110 275 M CB -0.816 31.793 32.600 0.014 0.000 1.374 275 M HN 0.193 nan 8.290 nan 0.000 0.411 276 K N 0.151 120.553 120.400 0.003 0.000 2.155 276 K HA -0.161 4.159 4.320 0.000 0.000 0.203 276 K C 1.868 178.442 176.600 -0.042 0.000 1.052 276 K CA 1.111 57.388 56.287 -0.017 0.000 0.948 276 K CB 0.090 32.580 32.500 -0.018 0.000 0.728 276 K HN 0.282 nan 8.250 nan 0.000 0.448 277 E N -0.021 120.157 120.200 -0.036 0.000 2.077 277 E HA -0.174 4.176 4.350 0.000 0.000 0.193 277 E C 0.746 177.304 176.600 -0.070 0.000 0.989 277 E CA 1.359 57.731 56.400 -0.045 0.000 0.800 277 E CB 0.082 29.761 29.700 -0.034 0.000 0.746 277 E HN 0.389 nan 8.360 nan 0.000 0.452 278 C N 1.317 120.577 119.300 -0.067 0.000 2.379 278 C HA 0.374 4.834 4.460 0.000 0.000 0.346 278 C C 1.090 175.806 174.990 -0.457 0.000 1.305 278 C CA -0.070 58.861 59.018 -0.145 0.000 1.657 278 C CB -1.456 26.309 27.740 0.041 0.000 1.739 278 C HN 0.575 nan 8.230 nan 0.000 0.594 279 G N 1.585 110.210 108.800 -0.292 0.000 2.395 279 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 279 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 279 G C -0.453 174.191 174.900 -0.427 0.000 0.953 279 G CA 0.266 45.185 45.100 -0.302 0.000 1.207 279 G HN 0.880 nan 8.290 nan 0.000 0.503 280 H N -0.559 118.495 119.070 -0.026 0.000 2.860 280 H HA 0.521 5.077 4.556 0.000 0.000 0.312 280 H C 0.906 176.226 175.328 -0.014 0.000 0.995 280 H CA -0.210 55.823 56.048 -0.025 0.000 1.311 280 H CB 1.351 31.090 29.762 -0.038 0.000 1.478 280 H HN 0.472 nan 8.280 nan 0.000 0.508 281 G N 2.748 111.605 108.800 0.096 0.000 2.527 281 G HA2 0.355 4.316 3.960 0.000 0.000 0.248 281 G HA3 0.355 4.316 3.960 0.000 0.000 0.248 281 G C -0.379 174.571 174.900 0.083 0.000 1.231 281 G CA -0.553 44.586 45.100 0.066 0.000 0.838 281 G HN 0.452 nan 8.290 nan 0.000 0.570 282 L N 1.502 122.787 121.223 0.102 0.000 2.325 282 L HA 0.350 4.690 4.340 0.000 0.000 0.278 282 L C 0.669 177.632 176.870 0.154 0.000 1.023 282 L CA -0.784 54.145 54.840 0.149 0.000 0.811 282 L CB 1.951 44.146 42.059 0.227 0.000 1.249 282 L HN 0.383 nan 8.230 nan 0.000 0.431 283 M N 2.934 122.607 119.600 0.121 0.000 2.327 283 M HA 0.041 4.521 4.480 0.000 0.000 0.353 283 M C -0.581 175.761 176.300 0.069 0.000 1.539 283 M CA 0.775 56.103 55.300 0.047 0.000 1.039 283 M CB -0.359 32.224 32.600 -0.028 0.000 1.967 283 M HN 0.457 nan 8.290 nan 0.000 0.459 284 H N 2.454 121.438 119.070 -0.144 0.000 2.954 284 H HA 0.440 4.996 4.556 0.000 0.000 0.361 284 H C -1.593 173.591 175.328 -0.240 0.000 1.122 284 H CA -0.727 55.144 56.048 -0.295 0.000 1.217 284 H CB 1.503 31.029 29.762 -0.394 0.000 1.776 284 H HN 0.734 nan 8.280 nan 0.000 0.533 285 N N 2.654 120.944 118.700 -0.683 0.000 2.321 285 N HA 0.113 4.853 4.740 0.000 0.000 0.299 285 N C -0.012 175.257 175.510 -0.402 0.000 1.048 285 N CA -0.508 52.304 53.050 -0.395 0.000 0.836 285 N CB 1.626 39.881 38.487 -0.386 0.000 1.269 285 N HN 0.701 nan 8.380 nan 0.000 0.486 286 D N 1.321 121.667 120.400 -0.090 0.000 2.219 286 D HA -0.005 4.635 4.640 0.000 0.000 0.205 286 D C 1.516 177.813 176.300 -0.005 0.000 0.970 286 D CA 1.288 55.298 54.000 0.017 0.000 0.851 286 D CB 0.409 41.244 40.800 0.058 0.000 0.943 286 D HN 0.441 nan 8.370 nan 0.000 0.488 287 R N -0.938 119.541 120.500 -0.034 0.000 2.112 287 R HA 0.198 4.538 4.340 0.000 0.000 0.216 287 R C 1.448 177.737 176.300 -0.019 0.000 1.080 287 R CA 0.512 56.638 56.100 0.043 0.000 0.996 287 R CB 0.266 30.625 30.300 0.098 0.000 0.902 287 R HN 0.233 nan 8.270 nan 0.000 0.449 288 L N -0.703 120.367 121.223 -0.255 0.000 2.766 288 L HA 0.309 4.649 4.340 0.000 0.000 0.242 288 L C 1.020 177.505 176.870 -0.641 0.000 1.136 288 L CA 0.102 54.662 54.840 -0.467 0.000 0.933 288 L CB 0.821 42.542 42.059 -0.564 0.000 1.241 288 L HN 0.333 nan 8.230 nan 0.000 0.522 289 G N 0.142 108.537 108.800 -0.675 0.000 2.531 289 G HA2 -0.334 3.626 3.960 0.000 0.000 0.274 289 G HA3 -0.334 3.626 3.960 0.000 0.000 0.274 289 G C -0.488 173.839 174.900 -0.954 0.000 1.159 289 G CA -0.171 44.413 45.100 -0.860 0.000 0.969 289 G HN 0.055 nan 8.290 nan 0.000 0.554 290 Y N 0.472 120.515 120.300 -0.430 0.000 2.310 290 Y HA 0.677 5.227 4.550 0.000 0.000 0.326 290 Y C 1.092 176.832 175.900 -0.266 0.000 1.151 290 Y CA -0.336 57.616 58.100 -0.247 0.000 1.195 290 Y CB 1.103 39.509 38.460 -0.090 0.000 1.210 290 Y HN 0.470 nan 8.280 nan 0.000 0.483 291 I N 3.174 123.709 120.570 -0.058 0.000 2.378 291 I HA 0.421 4.591 4.170 0.000 0.000 0.291 291 I C -0.672 175.412 176.117 -0.056 0.000 0.992 291 I CA -0.215 60.998 61.300 -0.145 0.000 1.154 291 I CB 0.960 38.787 38.000 -0.288 0.000 1.315 291 I HN 0.595 nan 8.210 nan 0.000 0.448 292 C N 2.433 121.735 119.300 0.003 0.000 3.307 292 C HA 0.293 4.753 4.460 0.000 0.000 0.350 292 C C 1.913 176.972 174.990 0.115 0.000 1.549 292 C CA -0.293 58.736 59.018 0.018 0.000 1.396 292 C CB 1.920 29.663 27.740 0.004 0.000 1.970 292 C HN 0.823 nan 8.230 nan 0.000 0.441 293 T N -0.016 114.563 114.554 0.043 0.000 2.720 293 T HA -0.159 4.191 4.350 0.000 0.000 0.268 293 T C 0.588 175.289 174.700 0.002 0.000 1.037 293 T CA 1.504 63.633 62.100 0.048 0.000 1.144 293 T CB -0.091 68.778 68.868 0.001 0.000 0.864 293 T HN 0.777 nan 8.240 nan 0.000 0.444 294 C N 2.302 121.590 119.300 -0.019 0.000 2.319 294 C HA 0.436 4.896 4.460 0.000 0.000 0.335 294 C C -1.535 173.394 174.990 -0.103 0.000 1.274 294 C CA -2.307 56.654 59.018 -0.094 0.000 1.806 294 C CB 1.100 28.806 27.740 -0.058 0.000 2.329 294 C HN 0.261 nan 8.230 nan 0.000 0.524 295 P HA -0.106 nan 4.420 nan 0.000 0.222 295 P C 1.360 178.704 177.300 0.073 0.000 1.142 295 P CA 1.815 64.857 63.100 -0.097 0.000 0.788 295 P CB -0.044 31.595 31.700 -0.101 0.000 0.767 296 T N -6.033 108.512 114.554 -0.016 0.000 3.113 296 T HA 0.060 4.410 4.350 0.000 0.000 0.256 296 T C 0.805 175.519 174.700 0.024 0.000 1.131 296 T CA 0.244 62.299 62.100 -0.075 0.000 1.074 296 T CB -0.517 68.165 68.868 -0.311 0.000 0.944 296 T HN -0.045 nan 8.240 nan 0.000 0.516 297 N N 1.509 120.224 118.700 0.026 0.000 2.936 297 N HA 0.525 5.265 4.740 0.000 0.000 0.243 297 N C -0.892 174.606 175.510 -0.021 0.000 1.149 297 N CA -0.047 53.002 53.050 -0.000 0.000 0.914 297 N CB 0.816 39.295 38.487 -0.013 0.000 1.179 297 N HN 0.469 nan 8.380 nan 0.000 0.502 298 M N -1.433 118.105 119.600 -0.103 0.000 2.744 298 M HA 0.463 4.943 4.480 0.000 0.000 0.283 298 M C 1.171 177.244 176.300 -0.378 0.000 1.275 298 M CA -0.684 54.456 55.300 -0.267 0.000 0.796 298 M CB 1.905 34.263 32.600 -0.403 0.000 1.739 298 M HN 0.443 nan 8.290 nan 0.000 0.454 299 G N 0.744 109.188 108.800 -0.593 0.000 3.024 299 G HA2 -0.396 3.564 3.960 0.000 0.000 0.339 299 G HA3 -0.396 3.564 3.960 0.000 0.000 0.339 299 G C 0.826 175.454 174.900 -0.453 0.000 1.200 299 G CA 1.733 46.212 45.100 -1.035 0.000 0.968 299 G HN 0.928 nan 8.290 nan 0.000 0.593 300 T N -1.571 112.902 114.554 -0.134 0.000 3.051 300 T HA 0.347 4.697 4.350 0.000 0.000 0.255 300 T C 1.613 176.355 174.700 0.071 0.000 1.085 300 T CA 1.470 63.648 62.100 0.130 0.000 1.109 300 T CB 0.119 69.114 68.868 0.211 0.000 0.921 300 T HN 1.984 nan 8.240 nan 0.000 0.488 301 V N 0.356 120.268 119.914 -0.004 0.000 3.883 301 V HA -0.169 3.951 4.120 0.000 0.000 0.217 301 V C 0.469 176.566 176.094 0.005 0.000 0.472 301 V CA 0.626 62.921 62.300 -0.008 0.000 0.955 301 V CB -2.953 28.865 31.823 -0.009 0.000 1.038 301 V HN 0.551 nan 8.190 nan 0.000 1.215 302 V N 0.643 120.568 119.914 0.019 0.000 2.509 302 V HA 0.494 4.614 4.120 0.000 0.000 0.284 302 V C 0.589 176.638 176.094 -0.075 0.000 1.047 302 V CA -0.242 62.042 62.300 -0.026 0.000 0.952 302 V CB 1.779 33.604 31.823 0.002 0.000 0.988 302 V HN 0.563 nan 8.190 nan 0.000 0.469 303 R N 3.646 124.069 120.500 -0.128 0.000 2.412 303 R HA 0.656 4.997 4.340 0.000 0.000 0.304 303 R C -0.389 175.814 176.300 -0.162 0.000 1.066 303 R CA -0.385 55.643 56.100 -0.119 0.000 0.923 303 R CB 1.154 31.395 30.300 -0.098 0.000 1.156 303 R HN 0.837 nan 8.270 nan 0.000 0.513 304 A N 2.667 125.393 122.820 -0.157 0.000 2.363 304 A HA 0.496 4.816 4.320 0.000 0.000 0.270 304 A C -0.364 177.170 177.584 -0.084 0.000 1.121 304 A CA -0.234 51.699 52.037 -0.173 0.000 0.800 304 A CB 0.816 19.697 19.000 -0.199 0.000 1.052 304 A HN 0.781 nan 8.150 nan 0.000 0.493 305 S N 0.927 116.589 115.700 -0.064 0.000 2.556 305 S HA 0.749 5.220 4.470 0.000 0.000 0.271 305 S C -0.646 173.964 174.600 0.017 0.000 1.135 305 S CA -0.005 58.194 58.200 -0.001 0.000 0.858 305 S CB 1.244 64.461 63.200 0.028 0.000 1.114 305 S HN 2.079 nan 8.310 nan 0.000 0.468 306 V N -0.350 119.594 119.914 0.051 0.000 3.001 306 V HA 0.632 4.752 4.120 0.000 0.000 0.314 306 V C -0.817 175.387 176.094 0.183 0.000 1.099 306 V CA -0.868 61.470 62.300 0.063 0.000 0.989 306 V CB 1.510 33.322 31.823 -0.017 0.000 1.040 306 V HN 1.076 nan 8.190 nan 0.000 0.434 307 H N 3.331 122.388 119.070 -0.022 0.000 2.820 307 H HA 0.434 4.990 4.556 0.000 0.000 0.278 307 H C -0.737 174.598 175.328 0.011 0.000 1.142 307 H CA -0.385 55.656 56.048 -0.011 0.000 1.346 307 H CB 1.302 31.026 29.762 -0.064 0.000 1.438 307 H HN 0.502 nan 8.280 nan 0.000 0.473 308 L N 4.918 126.216 121.223 0.126 0.000 2.277 308 L HA 0.252 4.592 4.340 0.000 0.000 0.284 308 L C 0.119 177.070 176.870 0.136 0.000 1.028 308 L CA -0.902 54.005 54.840 0.112 0.000 0.835 308 L CB 0.597 42.707 42.059 0.085 0.000 1.215 308 L HN 0.498 nan 8.230 nan 0.000 0.425 309 R N 4.942 125.502 120.500 0.101 0.000 2.404 309 R HA 0.219 4.559 4.340 0.000 0.000 0.315 309 R C -0.915 175.454 176.300 0.115 0.000 1.032 309 R CA 0.413 56.550 56.100 0.061 0.000 0.992 309 R CB 0.206 30.498 30.300 -0.013 0.000 0.959 309 R HN 0.707 nan 8.270 nan 0.000 0.428 310 L N 5.422 126.703 121.223 0.096 0.000 2.913 310 L HA 0.324 4.664 4.340 0.000 0.000 0.283 310 L C 1.203 178.073 176.870 0.000 0.000 1.336 310 L CA -0.264 54.622 54.840 0.076 0.000 0.815 310 L CB 0.817 42.861 42.059 -0.025 0.000 1.188 310 L HN 0.947 nan 8.230 nan 0.000 0.551 311 A N 0.448 123.247 122.820 -0.034 0.000 1.929 311 A HA -0.254 4.066 4.320 0.000 0.000 0.221 311 A C 1.726 179.114 177.584 -0.327 0.000 1.211 311 A CA 2.216 54.109 52.037 -0.240 0.000 0.657 311 A CB -0.442 18.311 19.000 -0.411 0.000 0.827 311 A HN 0.480 nan 8.150 nan 0.000 0.462 312 F N -1.625 118.313 119.950 -0.020 0.000 2.243 312 F HA 0.187 4.714 4.527 0.000 0.000 0.287 312 F C 2.077 177.854 175.800 -0.039 0.000 1.067 312 F CA 0.776 58.768 58.000 -0.013 0.000 1.304 312 F CB -0.482 38.529 39.000 0.017 0.000 1.087 312 F HN 0.164 nan 8.300 nan 0.000 0.513 313 L N 0.737 122.020 121.223 0.099 0.000 2.083 313 L HA -0.207 4.133 4.340 0.000 0.000 0.209 313 L C 2.583 179.293 176.870 -0.266 0.000 1.083 313 L CA 1.518 56.329 54.840 -0.049 0.000 0.752 313 L CB -0.475 41.517 42.059 -0.112 0.000 0.899 313 L HN 0.300 nan 8.230 nan 0.000 0.433 314 E N 0.280 120.211 120.200 -0.448 0.000 2.219 314 E HA -0.321 4.029 4.350 0.000 0.000 0.198 314 E C 1.674 178.176 176.600 -0.164 0.000 0.998 314 E CA 1.569 57.633 56.400 -0.560 0.000 0.818 314 E CB 0.034 29.595 29.700 -0.231 0.000 0.741 314 E HN 0.376 nan 8.360 nan 0.000 0.477 315 K N 0.053 120.417 120.400 -0.060 0.000 2.459 315 K HA 0.029 4.349 4.320 0.000 0.000 0.193 315 K C 0.568 177.200 176.600 0.053 0.000 1.030 315 K CA 0.135 56.426 56.287 0.007 0.000 1.026 315 K CB 0.060 32.559 32.500 -0.001 0.000 0.809 315 K HN 0.176 nan 8.250 nan 0.000 0.504 316 H N 1.172 120.246 119.070 0.007 0.000 2.690 316 H HA 0.073 4.629 4.556 0.000 0.000 0.314 316 H C -1.806 173.567 175.328 0.073 0.000 1.069 316 H CA -2.062 54.013 56.048 0.044 0.000 1.436 316 H CB 1.398 31.189 29.762 0.048 0.000 1.462 316 H HN -0.072 nan 8.280 nan 0.000 0.511 317 P HA -0.152 nan 4.420 nan 0.000 0.219 317 P C 0.500 177.911 177.300 0.185 0.000 1.144 317 P CA 1.280 64.405 63.100 0.043 0.000 0.806 317 P CB 0.261 31.910 31.700 -0.086 0.000 0.771 318 R N -2.409 118.360 120.500 0.449 0.000 2.468 318 R HA 0.154 4.494 4.340 0.000 0.000 0.280 318 R C 1.685 178.074 176.300 0.148 0.000 0.963 318 R CA -0.428 55.812 56.100 0.234 0.000 1.083 318 R CB -0.473 29.945 30.300 0.196 0.000 1.200 318 R HN 0.073 nan 8.270 nan 0.000 0.541 319 F N 2.515 122.483 119.950 0.031 0.000 2.065 319 F HA -0.250 4.277 4.527 0.000 0.000 0.298 319 F C 1.545 177.267 175.800 -0.129 0.000 1.112 319 F CA 1.696 59.650 58.000 -0.076 0.000 1.212 319 F CB -0.100 38.848 39.000 -0.086 0.000 0.975 319 F HN -0.033 nan 8.300 nan 0.000 0.476 320 D N 0.082 120.225 120.400 -0.428 0.000 2.117 320 D HA -0.203 4.437 4.640 0.000 0.000 0.198 320 D C 2.215 178.304 176.300 -0.352 0.000 0.982 320 D CA 1.397 55.051 54.000 -0.577 0.000 0.828 320 D CB -0.492 40.069 40.800 -0.397 0.000 0.967 320 D HN 0.578 nan 8.370 nan 0.000 0.464 321 E N 0.554 120.636 120.200 -0.197 0.000 2.114 321 E HA -0.252 4.098 4.350 0.000 0.000 0.199 321 E C 2.113 178.621 176.600 -0.153 0.000 1.008 321 E CA 1.155 57.471 56.400 -0.139 0.000 0.810 321 E CB -0.126 29.535 29.700 -0.066 0.000 0.739 321 E HN 0.181 nan 8.360 nan 0.000 0.456 322 M N 0.289 119.797 119.600 -0.153 0.000 2.077 322 M HA -0.128 4.352 4.480 0.000 0.000 0.261 322 M C 2.207 178.407 176.300 -0.167 0.000 1.070 322 M CA 1.266 56.492 55.300 -0.124 0.000 1.125 322 M CB -0.087 32.474 32.600 -0.065 0.000 1.339 322 M HN 0.198 nan 8.290 nan 0.000 0.409 323 L N -0.168 120.892 121.223 -0.272 0.000 1.976 323 L HA -0.259 4.081 4.340 0.000 0.000 0.223 323 L C 2.540 179.266 176.870 -0.240 0.000 1.081 323 L CA 1.835 56.506 54.840 -0.282 0.000 0.784 323 L CB -1.636 40.150 42.059 -0.455 0.000 0.896 323 L HN 0.578 nan 8.230 nan 0.000 0.438 324 G N -0.734 107.895 108.800 -0.284 0.000 2.450 324 G HA2 -0.263 3.698 3.960 0.000 0.000 0.220 324 G HA3 -0.263 3.698 3.960 0.000 0.000 0.220 324 G C 1.649 176.425 174.900 -0.206 0.000 1.130 324 G CA 0.696 45.621 45.100 -0.293 0.000 0.760 324 G HN 0.341 nan 8.290 nan 0.000 0.557 325 K N -0.478 119.833 120.400 -0.150 0.000 2.432 325 K HA 0.218 4.538 4.320 0.000 0.000 0.196 325 K C 1.663 178.219 176.600 -0.074 0.000 1.038 325 K CA 0.164 56.394 56.287 -0.094 0.000 0.986 325 K CB -0.001 32.456 32.500 -0.071 0.000 0.782 325 K HN 0.304 nan 8.250 nan 0.000 0.485 326 L N 0.491 121.661 121.223 -0.088 0.000 2.667 326 L HA 0.179 4.519 4.340 0.000 0.000 0.232 326 L C -0.146 176.697 176.870 -0.046 0.000 1.138 326 L CA -0.303 54.505 54.840 -0.053 0.000 0.921 326 L CB 0.176 42.207 42.059 -0.047 0.000 1.180 326 L HN 0.057 nan 8.230 nan 0.000 0.487 327 R N 0.412 120.860 120.500 -0.088 0.000 3.516 327 R HA -0.157 4.183 4.340 0.000 0.000 0.271 327 R C -0.487 175.827 176.300 0.023 0.000 1.098 327 R CA 0.684 56.738 56.100 -0.076 0.000 0.732 327 R CB -2.624 27.660 30.300 -0.026 0.000 1.152 327 R HN 0.370 nan 8.270 nan 0.000 0.455 328 L N -0.823 120.384 121.223 -0.027 0.000 2.352 328 L HA 0.715 5.055 4.340 0.000 0.000 0.269 328 L C 1.313 178.228 176.870 0.075 0.000 1.034 328 L CA -0.565 54.300 54.840 0.042 0.000 0.806 328 L CB 1.663 43.716 42.059 -0.010 0.000 1.244 328 L HN 0.122 nan 8.230 nan 0.000 0.447 329 G N 0.392 109.312 108.800 0.199 0.000 2.417 329 G HA2 0.523 4.483 3.960 0.000 0.000 0.334 329 G HA3 0.523 4.483 3.960 0.000 0.000 0.334 329 G C -1.402 173.591 174.900 0.154 0.000 1.150 329 G CA -0.433 44.846 45.100 0.299 0.000 0.923 329 G HN 0.517 nan 8.290 nan 0.000 0.485 330 K N 1.206 121.701 120.400 0.158 0.000 2.413 330 K HA 0.542 4.862 4.320 0.000 0.000 0.257 330 K C -0.377 176.439 176.600 0.360 0.000 0.946 330 K CA -0.641 55.736 56.287 0.151 0.000 0.823 330 K CB 1.102 33.550 32.500 -0.088 0.000 1.109 330 K HN 0.556 nan 8.250 nan 0.000 0.427 331 R N 1.658 122.393 120.500 0.391 0.000 2.836 331 R HA 0.398 4.738 4.340 0.000 0.000 0.269 331 R C -0.023 176.468 176.300 0.318 0.000 1.010 331 R CA -1.080 55.222 56.100 0.336 0.000 0.930 331 R CB 1.754 32.153 30.300 0.164 0.000 1.218 331 R HN 0.756 nan 8.270 nan 0.000 0.473 332 G N -0.379 108.468 108.800 0.077 0.000 2.653 332 G HA2 0.059 4.019 3.960 0.000 0.000 0.265 332 G HA3 0.059 4.019 3.960 0.000 0.000 0.265 332 G C 0.551 175.399 174.900 -0.088 0.000 1.237 332 G CA -0.310 44.770 45.100 -0.033 0.000 0.946 332 G HN 0.534 nan 8.290 nan 0.000 0.522 333 T N -0.193 114.266 114.554 -0.158 0.000 2.995 333 T HA 0.023 4.373 4.350 0.000 0.000 0.269 333 T C 2.076 176.770 174.700 -0.010 0.000 1.091 333 T CA 1.148 63.107 62.100 -0.235 0.000 1.128 333 T CB 0.080 68.822 68.868 -0.211 0.000 0.891 333 T HN 0.598 nan 8.240 nan 0.000 0.492 334 G N 0.264 109.045 108.800 -0.032 0.000 3.284 334 G HA2 0.515 4.475 3.960 0.000 0.000 0.236 334 G HA3 0.515 4.475 3.960 0.000 0.000 0.236 334 G C 0.687 175.573 174.900 -0.024 0.000 1.158 334 G CA 0.082 45.169 45.100 -0.021 0.000 0.774 334 G HN 0.805 nan 8.290 nan 0.000 0.545 335 G N 0.335 109.126 108.800 -0.015 0.000 2.447 335 G HA2 -0.192 3.769 3.960 0.000 0.000 0.220 335 G HA3 -0.192 3.769 3.960 0.000 0.000 0.220 335 G C 0.645 175.490 174.900 -0.093 0.000 1.261 335 G CA 0.400 45.499 45.100 -0.001 0.000 1.000 335 G HN 0.386 nan 8.290 nan 0.000 0.515 336 E N -0.277 119.886 120.200 -0.061 0.000 2.171 336 E HA -0.116 4.234 4.350 0.000 0.000 0.197 336 E C 1.911 178.338 176.600 -0.288 0.000 0.997 336 E CA 2.306 58.657 56.400 -0.081 0.000 0.810 336 E CB -0.247 29.448 29.700 -0.009 0.000 0.738 336 E HN 1.229 nan 8.360 nan 0.000 0.467 337 S N 0.100 115.528 115.700 -0.453 0.000 2.526 337 S HA 0.261 4.731 4.470 0.000 0.000 0.247 337 S C -0.275 173.445 174.600 -1.467 0.000 1.076 337 S CA -0.222 57.399 58.200 -0.965 0.000 1.105 337 S CB 0.173 63.113 63.200 -0.433 0.000 0.793 337 S HN 0.304 nan 8.310 nan 0.000 0.458 338 S N 0.197 115.176 115.700 -1.200 0.000 2.688 338 S HA 0.783 5.253 4.470 0.000 0.000 0.275 338 S C -0.946 173.398 174.600 -0.427 0.000 1.175 338 S CA -1.026 56.755 58.200 -0.699 0.000 0.818 338 S CB 0.830 63.823 63.200 -0.345 0.000 1.157 338 S HN 0.327 nan 8.310 nan 0.000 0.482 339 L N 0.496 121.599 121.223 -0.200 0.000 2.271 339 L HA 0.811 5.151 4.340 0.000 0.000 0.265 339 L C 0.478 177.286 176.870 -0.103 0.000 1.013 339 L CA -1.356 53.377 54.840 -0.178 0.000 0.820 339 L CB 1.575 43.615 42.059 -0.032 0.000 1.352 339 L HN 1.015 nan 8.230 nan 0.000 0.443 340 A N 0.512 123.315 122.820 -0.028 0.000 2.520 340 A HA 0.406 4.726 4.320 0.000 0.000 0.245 340 A C 0.096 177.559 177.584 -0.202 0.000 1.072 340 A CA 0.091 51.959 52.037 -0.281 0.000 0.761 340 A CB -0.263 18.296 19.000 -0.734 0.000 1.004 340 A HN 0.635 nan 8.150 nan 0.000 0.499 341 T N 0.233 114.659 114.554 -0.214 0.000 2.791 341 T HA 0.535 4.885 4.350 0.000 0.000 0.288 341 T C -0.233 174.375 174.700 -0.154 0.000 0.999 341 T CA -0.085 61.931 62.100 -0.140 0.000 0.952 341 T CB 1.142 69.954 68.868 -0.095 0.000 0.938 341 T HN 0.793 nan 8.240 nan 0.000 0.444 342 D N 2.041 122.363 120.400 -0.129 0.000 3.027 342 D HA -0.201 4.439 4.640 0.000 0.000 0.219 342 D C 0.405 176.624 176.300 -0.133 0.000 1.110 342 D CA 1.136 55.069 54.000 -0.113 0.000 0.841 342 D CB -1.458 39.288 40.800 -0.090 0.000 1.096 342 D HN 0.981 nan 8.370 nan 0.000 0.435 343 S N -2.360 113.239 115.700 -0.168 0.000 3.146 343 S HA -0.220 4.250 4.470 0.000 0.000 0.285 343 S C 0.414 174.910 174.600 -0.173 0.000 1.293 343 S CA 1.652 59.770 58.200 -0.136 0.000 1.137 343 S CB -1.255 61.897 63.200 -0.081 0.000 1.357 343 S HN 0.497 nan 8.310 nan 0.000 0.678 344 T N 1.851 116.235 114.554 -0.284 0.000 2.771 344 T HA 0.580 4.930 4.350 0.000 0.000 0.291 344 T C -0.378 174.077 174.700 -0.408 0.000 0.954 344 T CA -0.007 61.968 62.100 -0.209 0.000 1.045 344 T CB 0.442 69.225 68.868 -0.141 0.000 0.917 344 T HN 0.237 nan 8.240 nan 0.000 0.484 345 Y N 0.837 121.130 120.300 -0.010 0.000 2.468 345 Y HA 0.346 4.896 4.550 0.000 0.000 0.342 345 Y C 0.396 176.273 175.900 -0.040 0.000 1.021 345 Y CA -1.475 56.641 58.100 0.027 0.000 1.079 345 Y CB 1.152 39.695 38.460 0.138 0.000 1.226 345 Y HN 0.485 nan 8.280 nan 0.000 0.460 346 D N 3.104 123.565 120.400 0.101 0.000 2.435 346 D HA 0.124 4.764 4.640 0.000 0.000 0.230 346 D C -0.767 175.635 176.300 0.169 0.000 1.215 346 D CA 0.141 54.196 54.000 0.090 0.000 0.947 346 D CB 0.050 40.889 40.800 0.065 0.000 1.048 346 D HN 0.288 nan 8.370 nan 0.000 0.512 347 I N 3.065 123.725 120.570 0.150 0.000 2.315 347 I HA 0.185 4.355 4.170 0.000 0.000 0.291 347 I C 0.549 176.710 176.117 0.074 0.000 1.006 347 I CA -0.347 61.019 61.300 0.110 0.000 1.265 347 I CB 0.859 38.909 38.000 0.083 0.000 1.387 347 I HN 0.358 nan 8.210 nan 0.000 0.475 348 S N 6.397 122.142 115.700 0.075 0.000 2.588 348 S HA 0.489 4.959 4.470 0.000 0.000 0.275 348 S C -0.668 173.973 174.600 0.069 0.000 1.130 348 S CA -1.052 57.180 58.200 0.053 0.000 0.855 348 S CB 2.176 65.404 63.200 0.047 0.000 1.116 348 S HN 0.629 nan 8.310 nan 0.000 0.472 349 N N 2.197 120.921 118.700 0.040 0.000 2.492 349 N HA -0.070 4.670 4.740 0.000 0.000 0.262 349 N C 0.524 176.100 175.510 0.109 0.000 1.202 349 N CA -0.518 52.573 53.050 0.067 0.000 0.926 349 N CB 0.439 38.943 38.487 0.029 0.000 1.078 349 N HN 0.955 nan 8.380 nan 0.000 0.454 350 W N 2.110 123.378 121.300 -0.054 0.000 2.481 350 W HA 0.171 4.831 4.660 0.000 0.000 0.293 350 W C -0.105 176.365 176.519 -0.082 0.000 1.201 350 W CA 0.642 57.941 57.345 -0.076 0.000 1.328 350 W CB 0.166 29.561 29.460 -0.107 0.000 1.112 350 W HN 0.607 nan 8.180 nan 0.000 0.546 351 A N 1.733 124.609 122.820 0.092 0.000 2.354 351 A HA 0.352 4.672 4.320 0.000 0.000 0.269 351 A C 0.784 178.437 177.584 0.114 0.000 1.109 351 A CA -0.183 51.907 52.037 0.088 0.000 0.800 351 A CB 0.497 19.611 19.000 0.190 0.000 1.045 351 A HN 0.364 nan 8.150 nan 0.000 0.489 352 R N 1.157 121.817 120.500 0.268 0.000 2.521 352 R HA 0.314 4.654 4.340 0.000 0.000 0.289 352 R C -0.657 175.634 176.300 -0.014 0.000 0.936 352 R CA -0.045 56.136 56.100 0.134 0.000 1.089 352 R CB 0.540 30.907 30.300 0.111 0.000 1.348 352 R HN 0.605 nan 8.270 nan 0.000 0.536 353 L N -0.188 120.976 121.223 -0.099 0.000 2.436 353 L HA 0.474 4.814 4.340 0.000 0.000 0.268 353 L C -0.022 176.810 176.870 -0.063 0.000 0.974 353 L CA 0.072 54.692 54.840 -0.367 0.000 0.826 353 L CB 2.003 43.383 42.059 -1.133 0.000 1.291 353 L HN 0.398 nan 8.230 nan 0.000 0.406 354 G N 3.465 112.367 108.800 0.170 0.000 2.238 354 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 354 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 354 G C 0.005 175.003 174.900 0.164 0.000 0.996 354 G CA -0.004 45.263 45.100 0.277 0.000 0.632 354 G HN 0.529 nan 8.290 nan 0.000 0.503 355 K N 0.310 120.783 120.400 0.121 0.000 2.433 355 K HA 0.688 5.008 4.320 0.000 0.000 0.252 355 K C 0.302 176.920 176.600 0.029 0.000 1.015 355 K CA -0.155 56.166 56.287 0.057 0.000 0.860 355 K CB 2.014 34.571 32.500 0.095 0.000 1.359 355 K HN 0.388 nan 8.250 nan 0.000 0.452 356 S N -0.030 115.683 115.700 0.022 0.000 2.686 356 S HA 0.154 4.624 4.470 0.000 0.000 0.270 356 S C 0.792 175.476 174.600 0.141 0.000 1.194 356 S CA -0.290 57.947 58.200 0.062 0.000 0.990 356 S CB 1.022 64.253 63.200 0.052 0.000 1.029 356 S HN 0.575 nan 8.310 nan 0.000 0.560 357 E N 0.909 121.231 120.200 0.203 0.000 2.023 357 E HA -0.132 4.218 4.350 0.000 0.000 0.196 357 E C 2.193 178.928 176.600 0.225 0.000 1.003 357 E CA 1.614 58.162 56.400 0.247 0.000 0.809 357 E CB -0.352 29.590 29.700 0.403 0.000 0.755 357 E HN 0.704 nan 8.360 nan 0.000 0.449 358 R N 1.067 121.775 120.500 0.346 0.000 2.103 358 R HA -0.214 4.126 4.340 0.000 0.000 0.242 358 R C 1.992 178.393 176.300 0.169 0.000 1.142 358 R CA 1.754 58.065 56.100 0.353 0.000 0.960 358 R CB -0.186 30.300 30.300 0.309 0.000 0.858 358 R HN 0.235 nan 8.270 nan 0.000 0.439 359 E N 0.262 120.538 120.200 0.127 0.000 2.118 359 E HA -0.184 4.166 4.350 0.000 0.000 0.195 359 E C 2.036 178.676 176.600 0.067 0.000 0.992 359 E CA 1.361 57.814 56.400 0.088 0.000 0.804 359 E CB 0.005 29.751 29.700 0.077 0.000 0.741 359 E HN 0.424 nan 8.360 nan 0.000 0.458 360 L N -0.231 121.025 121.223 0.054 0.000 2.209 360 L HA -0.083 4.257 4.340 0.000 0.000 0.207 360 L C 2.294 179.151 176.870 -0.022 0.000 1.094 360 L CA 0.200 55.056 54.840 0.027 0.000 0.790 360 L CB 0.063 42.141 42.059 0.032 0.000 0.932 360 L HN -0.010 nan 8.230 nan 0.000 0.447 361 V N -0.375 119.484 119.914 -0.091 0.000 2.515 361 V HA -0.278 3.842 4.120 0.000 0.000 0.250 361 V C 2.398 178.473 176.094 -0.033 0.000 1.058 361 V CA 1.576 63.778 62.300 -0.164 0.000 1.064 361 V CB -0.359 31.183 31.823 -0.468 0.000 0.675 361 V HN 0.429 nan 8.190 nan 0.000 0.461 362 Q N 0.038 119.849 119.800 0.019 0.000 2.123 362 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 362 Q C 2.074 178.107 176.000 0.056 0.000 0.966 362 Q CA 1.678 57.515 55.803 0.056 0.000 0.845 362 Q CB -0.365 28.414 28.738 0.068 0.000 0.907 362 Q HN 0.455 nan 8.270 nan 0.000 0.439 363 V N 0.608 120.549 119.914 0.044 0.000 2.332 363 V HA -0.257 3.863 4.120 0.000 0.000 0.248 363 V C 2.280 178.400 176.094 0.044 0.000 1.055 363 V CA 1.660 63.987 62.300 0.044 0.000 1.038 363 V CB -0.699 31.151 31.823 0.045 0.000 0.651 363 V HN 0.469 nan 8.190 nan 0.000 0.450 364 L N 0.115 121.361 121.223 0.038 0.000 1.970 364 L HA -0.183 4.157 4.340 0.000 0.000 0.212 364 L C 2.528 179.450 176.870 0.086 0.000 1.071 364 L CA 2.299 57.164 54.840 0.042 0.000 0.751 364 L CB -0.538 41.535 42.059 0.023 0.000 0.889 364 L HN 0.236 nan 8.230 nan 0.000 0.432 365 V N 0.381 120.383 119.914 0.148 0.000 2.287 365 V HA -0.321 3.799 4.120 0.000 0.000 0.248 365 V C 2.297 178.506 176.094 0.193 0.000 1.053 365 V CA 2.109 64.578 62.300 0.281 0.000 1.027 365 V CB -0.780 31.173 31.823 0.218 0.000 0.646 365 V HN 0.452 nan 8.190 nan 0.000 0.447 366 D N 0.713 121.178 120.400 0.109 0.000 2.144 366 D HA -0.113 4.527 4.640 0.000 0.000 0.199 366 D C 2.201 178.532 176.300 0.051 0.000 0.984 366 D CA 1.687 55.731 54.000 0.073 0.000 0.834 366 D CB -0.583 40.248 40.800 0.051 0.000 0.955 366 D HN 0.499 nan 8.370 nan 0.000 0.465 367 G N 0.409 109.232 108.800 0.039 0.000 2.403 367 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 367 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 367 G C 1.863 176.757 174.900 -0.010 0.000 1.154 367 G CA 0.394 45.499 45.100 0.009 0.000 0.784 367 G HN 0.217 nan 8.290 nan 0.000 0.538 368 V N 1.604 121.504 119.914 -0.023 0.000 2.307 368 V HA -0.186 3.934 4.120 0.000 0.000 0.245 368 V C 2.697 178.733 176.094 -0.097 0.000 1.045 368 V CA 1.846 64.065 62.300 -0.134 0.000 1.024 368 V CB -0.472 31.115 31.823 -0.393 0.000 0.651 368 V HN 0.299 nan 8.190 nan 0.000 0.449 369 N N 0.217 118.944 118.700 0.046 0.000 2.036 369 N HA -0.195 4.545 4.740 0.000 0.000 0.195 369 N C 1.671 177.169 175.510 -0.020 0.000 1.037 369 N CA 1.662 54.749 53.050 0.062 0.000 0.855 369 N CB -0.709 37.847 38.487 0.114 0.000 1.033 369 N HN 0.369 nan 8.380 nan 0.000 0.423 370 L N 1.368 122.584 121.223 -0.012 0.000 1.955 370 L HA -0.107 4.233 4.340 0.000 0.000 0.213 370 L C 2.160 179.001 176.870 -0.048 0.000 1.072 370 L CA 1.406 56.230 54.840 -0.028 0.000 0.755 370 L CB -0.943 41.105 42.059 -0.018 0.000 0.888 370 L HN 0.134 nan 8.230 nan 0.000 0.432 371 L N -0.837 120.361 121.223 -0.041 0.000 2.034 371 L HA -0.333 4.007 4.340 0.000 0.000 0.217 371 L C 2.566 179.393 176.870 -0.071 0.000 1.077 371 L CA 2.014 56.835 54.840 -0.032 0.000 0.769 371 L CB -0.660 41.398 42.059 -0.002 0.000 0.890 371 L HN 0.347 nan 8.230 nan 0.000 0.435 372 I N -0.575 119.911 120.570 -0.140 0.000 2.226 372 I HA -0.304 3.866 4.170 0.000 0.000 0.245 372 I C 2.796 178.759 176.117 -0.257 0.000 1.100 372 I CA 1.151 62.273 61.300 -0.298 0.000 1.374 372 I CB -0.452 37.265 38.000 -0.472 0.000 1.057 372 I HN 0.256 nan 8.210 nan 0.000 0.413 373 A N -0.099 122.624 122.820 -0.161 0.000 1.883 373 A HA -0.270 4.050 4.320 0.000 0.000 0.217 373 A C 2.462 179.998 177.584 -0.080 0.000 1.186 373 A CA 1.953 53.925 52.037 -0.108 0.000 0.624 373 A CB -1.319 17.640 19.000 -0.069 0.000 0.822 373 A HN 0.542 nan 8.150 nan 0.000 0.444 374 C N -0.916 118.343 119.300 -0.069 0.000 2.413 374 C HA -0.127 4.333 4.460 0.000 0.000 0.277 374 C C 2.448 177.418 174.990 -0.034 0.000 1.265 374 C CA 1.417 60.400 59.018 -0.059 0.000 1.752 374 C CB -1.306 26.394 27.740 -0.066 0.000 1.998 374 C HN 0.751 nan 8.230 nan 0.000 0.489 375 D N 0.352 120.748 120.400 -0.007 0.000 2.092 375 D HA -0.143 4.497 4.640 0.000 0.000 0.193 375 D C 2.169 178.467 176.300 -0.004 0.000 0.994 375 D CA 1.443 55.492 54.000 0.081 0.000 0.828 375 D CB -0.079 40.854 40.800 0.223 0.000 0.963 375 D HN 0.454 nan 8.370 nan 0.000 0.450 376 K N 0.178 120.564 120.400 -0.024 0.000 2.032 376 K HA -0.165 4.155 4.320 0.000 0.000 0.209 376 K C 2.128 178.661 176.600 -0.112 0.000 1.048 376 K CA 1.012 57.260 56.287 -0.066 0.000 0.927 376 K CB -0.025 32.450 32.500 -0.041 0.000 0.712 376 K HN 0.029 nan 8.250 nan 0.000 0.441 377 K N 1.274 121.627 120.400 -0.078 0.000 1.988 377 K HA -0.169 4.151 4.320 0.000 0.000 0.221 377 K C 2.234 178.785 176.600 -0.082 0.000 1.053 377 K CA 1.538 57.786 56.287 -0.066 0.000 0.959 377 K CB -0.940 31.534 32.500 -0.044 0.000 0.728 377 K HN 0.152 nan 8.250 nan 0.000 0.447 378 L N 0.988 122.175 121.223 -0.060 0.000 2.010 378 L HA -0.266 4.074 4.340 0.000 0.000 0.219 378 L C 2.697 179.456 176.870 -0.186 0.000 1.077 378 L CA 1.826 56.646 54.840 -0.034 0.000 0.773 378 L CB -0.601 41.508 42.059 0.082 0.000 0.892 378 L HN 0.410 nan 8.230 nan 0.000 0.436 379 E N 0.421 120.325 120.200 -0.494 0.000 2.171 379 E HA -0.228 4.122 4.350 0.000 0.000 0.197 379 E C 1.411 177.779 176.600 -0.388 0.000 0.997 379 E CA 1.115 56.966 56.400 -0.916 0.000 0.810 379 E CB 0.011 29.003 29.700 -1.179 0.000 0.738 379 E HN 0.487 nan 8.360 nan 0.000 0.467 380 A N 0.268 122.955 122.820 -0.222 0.000 2.797 380 A HA 0.395 4.715 4.320 0.000 0.000 0.287 380 A C 1.041 178.583 177.584 -0.070 0.000 1.369 380 A CA 0.370 52.336 52.037 -0.117 0.000 0.968 380 A CB -0.698 18.252 19.000 -0.084 0.000 1.069 380 A HN 0.344 nan 8.150 nan 0.000 0.571 381 G N -0.378 108.384 108.800 -0.064 0.000 2.422 381 G HA2 -0.282 3.678 3.960 0.000 0.000 0.301 381 G HA3 -0.282 3.678 3.960 0.000 0.000 0.301 381 G C 0.063 174.958 174.900 -0.008 0.000 0.981 381 G CA 1.014 46.104 45.100 -0.018 0.000 0.994 381 G HN 0.750 nan 8.290 nan 0.000 0.514 382 Q N -0.554 119.238 119.800 -0.013 0.000 2.377 382 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 382 Q C 0.458 176.469 176.000 0.019 0.000 1.077 382 Q CA -0.243 55.558 55.803 -0.002 0.000 0.820 382 Q CB 1.586 30.314 28.738 -0.017 0.000 1.347 382 Q HN 0.563 nan 8.270 nan 0.000 0.444 383 S N 2.491 118.208 115.700 0.029 0.000 2.601 383 S HA 0.368 4.838 4.470 0.000 0.000 0.271 383 S C 0.595 175.212 174.600 0.028 0.000 1.305 383 S CA -0.570 57.663 58.200 0.055 0.000 1.022 383 S CB 0.457 63.691 63.200 0.057 0.000 0.940 383 S HN 0.707 nan 8.310 nan 0.000 0.525 384 I N -1.093 119.491 120.570 0.023 0.000 4.050 384 I HA 0.301 4.471 4.170 0.000 0.000 0.327 384 I C 1.178 177.268 176.117 -0.044 0.000 1.473 384 I CA -0.237 61.039 61.300 -0.041 0.000 1.124 384 I CB -0.008 37.922 38.000 -0.116 0.000 1.129 384 I HN 0.738 nan 8.210 nan 0.000 0.428 385 D N 3.488 123.892 120.400 0.006 0.000 2.158 385 D HA -0.290 4.350 4.640 0.000 0.000 0.197 385 D C 1.350 177.647 176.300 -0.004 0.000 0.995 385 D CA 2.261 56.270 54.000 0.014 0.000 0.846 385 D CB 0.052 40.877 40.800 0.041 0.000 0.941 385 D HN 0.681 nan 8.370 nan 0.000 0.456 386 D N -0.110 120.287 120.400 -0.006 0.000 2.317 386 D HA -0.136 4.504 4.640 0.000 0.000 0.211 386 D C 1.965 178.255 176.300 -0.018 0.000 0.966 386 D CA 0.262 54.257 54.000 -0.009 0.000 0.876 386 D CB -0.371 40.425 40.800 -0.005 0.000 0.927 386 D HN 0.364 nan 8.370 nan 0.000 0.519 387 M N 0.385 119.967 119.600 -0.029 0.000 2.595 387 M HA 0.185 4.665 4.480 0.000 0.000 0.248 387 M C 0.752 177.026 176.300 -0.043 0.000 1.119 387 M CA 0.220 55.499 55.300 -0.036 0.000 1.079 387 M CB 0.126 32.698 32.600 -0.047 0.000 1.472 387 M HN -0.097 nan 8.290 nan 0.000 0.501 388 I N 2.687 123.230 120.570 -0.045 0.000 2.337 388 I HA 0.178 4.348 4.170 0.000 0.000 0.291 388 I C -1.950 174.149 176.117 -0.030 0.000 1.046 388 I CA -1.871 59.401 61.300 -0.046 0.000 1.324 388 I CB 0.579 38.550 38.000 -0.048 0.000 1.409 388 I HN -0.151 nan 8.210 nan 0.000 0.494 389 P HA -0.052 nan 4.420 nan 0.000 0.261 389 P C -0.370 176.921 177.300 -0.017 0.000 1.165 389 P CA 0.058 63.146 63.100 -0.021 0.000 0.759 389 P CB 0.384 32.069 31.700 -0.025 0.000 0.772 390 K N 0.000 120.394 120.400 -0.010 0.000 2.780 390 K HA 0.000 4.320 4.320 0.000 0.000 0.191 390 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 390 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543