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 2v8g_1_D DATA FIRST_RESID 27 DATA SEQUENCE PLSIASGRLN QTILETGSQF GGVARWGQES HEFGMRRLAG TALDGAMRDW DATA SEQUENCE FTNECESLGC KVKVDKIGNM FAVYPGKNGG KPTATGSHLD TQPEAGKYDG DATA SEQUENCE ILGVLAGLEV LRTFKDNNYV PNYDVCVVVW FNEEGARFAR SCTGSSVWSH DATA SEQUENCE DLSLEEAYGL MSVGEDKPES VYDSLKNIGY IGDTPASYKE NEIDAHFELH DATA SEQUENCE IEQGPILEDE NKAIGIVTGV QAYNWQKVTV HGVGAHAGTT PWRLRKDALL DATA SEQUENCE MSSKMIVAAS EIAQRHNGLF TCGIIDAKPY SVNIIPGEVS FTLDFRHPSD DATA SEQUENCE DVLATMLKEA AAEFDRLIKI NDGGALSYES ETLQVSPAVN FHEVCIECVS DATA SEQUENCE RSAFAQFKKD QVRQIWSGAG HDSCQTAPHV PTSMIFIPSK DGLSHNYYEY DATA SEQUENCE SSPEEIENGF KVLLQAIINY DNYRVIRGHQ FP 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.288 177.300 -0.020 0.000 1.155 27 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 27 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 28 L N 2.807 124.001 121.223 -0.049 0.000 2.500 28 L HA 0.224 4.563 4.340 -0.002 0.000 0.272 28 L C 0.887 177.748 176.870 -0.015 0.000 1.149 28 L CA 0.162 54.973 54.840 -0.048 0.000 0.897 28 L CB 0.561 42.552 42.059 -0.112 0.000 1.178 28 L HN 0.228 nan 8.230 nan 0.000 0.473 29 S N 4.643 120.350 115.700 0.013 0.000 2.580 29 S HA 0.578 5.047 4.470 -0.002 0.000 0.274 29 S C -0.453 174.174 174.600 0.046 0.000 1.329 29 S CA -0.713 57.501 58.200 0.024 0.000 1.036 29 S CB 1.459 64.675 63.200 0.027 0.000 0.919 29 S HN 0.430 nan 8.310 nan 0.000 0.515 30 I N 1.607 122.211 120.570 0.056 0.000 2.509 30 I HA 0.479 4.648 4.170 -0.002 0.000 0.293 30 I C 0.180 176.329 176.117 0.054 0.000 1.020 30 I CA -0.909 60.447 61.300 0.094 0.000 1.088 30 I CB 1.917 40.011 38.000 0.157 0.000 1.267 30 I HN 0.907 nan 8.210 nan 0.000 0.430 31 A N 4.735 127.574 122.820 0.031 0.000 2.475 31 A HA 0.231 4.550 4.320 -0.002 0.000 0.293 31 A C 0.478 178.057 177.584 -0.008 0.000 1.252 31 A CA 0.002 52.041 52.037 0.004 0.000 0.920 31 A CB -0.187 18.805 19.000 -0.014 0.000 1.125 31 A HN 0.689 nan 8.150 nan 0.000 0.528 32 S N 2.773 118.477 115.700 0.007 0.000 2.546 32 S HA 0.381 4.850 4.470 -0.002 0.000 0.290 32 S C 1.518 176.114 174.600 -0.007 0.000 1.262 32 S CA 0.997 59.201 58.200 0.007 0.000 1.083 32 S CB -0.366 62.843 63.200 0.014 0.000 0.859 32 S HN 2.329 nan 8.310 nan 0.000 0.495 33 G N 4.796 113.585 108.800 -0.018 0.000 2.176 33 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.253 33 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.253 33 G C 0.896 175.773 174.900 -0.039 0.000 0.979 33 G CA 0.586 45.673 45.100 -0.021 0.000 0.641 33 G HN 0.749 nan 8.290 nan 0.000 0.530 34 R N -0.132 120.330 120.500 -0.064 0.000 2.066 34 R HA 0.102 4.441 4.340 -0.002 0.000 0.232 34 R C 2.585 178.831 176.300 -0.091 0.000 1.131 34 R CA 1.938 57.998 56.100 -0.067 0.000 0.955 34 R CB -0.328 29.927 30.300 -0.075 0.000 0.851 34 R HN 0.572 nan 8.270 nan 0.000 0.432 35 L N 1.541 122.658 121.223 -0.178 0.000 2.042 35 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 35 L C 1.771 178.591 176.870 -0.083 0.000 1.076 35 L CA 2.231 56.956 54.840 -0.191 0.000 0.749 35 L CB -0.986 40.864 42.059 -0.347 0.000 0.893 35 L HN 0.258 nan 8.230 nan 0.000 0.432 36 N N -1.426 117.239 118.700 -0.058 0.000 2.120 36 N HA -0.214 4.524 4.740 -0.002 0.000 0.188 36 N C 1.878 177.394 175.510 0.009 0.000 1.024 36 N CA 1.219 54.264 53.050 -0.007 0.000 0.852 36 N CB -0.097 38.388 38.487 -0.005 0.000 1.003 36 N HN 0.358 nan 8.380 nan 0.000 0.424 37 Q N -0.198 119.603 119.800 0.001 0.000 2.050 37 Q HA -0.077 4.262 4.340 -0.002 0.000 0.202 37 Q C 1.985 177.990 176.000 0.009 0.000 0.980 37 Q CA 1.719 57.530 55.803 0.013 0.000 0.840 37 Q CB -0.980 27.765 28.738 0.011 0.000 0.898 37 Q HN 0.471 nan 8.270 nan 0.000 0.424 38 T N 1.552 116.111 114.554 0.009 0.000 2.746 38 T HA -0.077 4.272 4.350 -0.002 0.000 0.267 38 T C 2.028 176.711 174.700 -0.028 0.000 1.039 38 T CA 1.007 63.120 62.100 0.022 0.000 1.142 38 T CB -0.231 68.692 68.868 0.090 0.000 0.866 38 T HN 0.204 nan 8.240 nan 0.000 0.444 39 I N 0.858 121.412 120.570 -0.027 0.000 2.163 39 I HA -0.185 3.984 4.170 -0.002 0.000 0.243 39 I C 2.288 178.362 176.117 -0.071 0.000 1.085 39 I CA 1.420 62.681 61.300 -0.065 0.000 1.347 39 I CB -0.437 37.530 38.000 -0.055 0.000 1.044 39 I HN 0.219 nan 8.210 nan 0.000 0.408 40 L N -0.056 121.160 121.223 -0.011 0.000 2.072 40 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 40 L C 2.473 179.387 176.870 0.074 0.000 1.079 40 L CA 1.341 56.234 54.840 0.088 0.000 0.752 40 L CB -0.676 41.464 42.059 0.135 0.000 0.906 40 L HN 0.238 nan 8.230 nan 0.000 0.436 41 E N 0.068 120.254 120.200 -0.022 0.000 2.051 41 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 41 E C 2.200 178.688 176.600 -0.186 0.000 0.991 41 E CA 2.007 58.346 56.400 -0.101 0.000 0.799 41 E CB -0.120 29.531 29.700 -0.081 0.000 0.748 41 E HN 0.579 nan 8.360 nan 0.000 0.449 42 T N -1.779 112.645 114.554 -0.217 0.000 2.867 42 T HA -0.053 4.296 4.350 -0.002 0.000 0.268 42 T C 2.055 176.721 174.700 -0.056 0.000 1.057 42 T CA 1.025 62.975 62.100 -0.249 0.000 1.136 42 T CB -0.535 68.077 68.868 -0.426 0.000 0.874 42 T HN 0.191 nan 8.240 nan 0.000 0.466 43 G N 0.693 109.485 108.800 -0.013 0.000 2.421 43 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 43 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 43 G C 1.902 176.894 174.900 0.153 0.000 1.171 43 G CA 0.952 46.115 45.100 0.104 0.000 0.775 43 G HN 0.544 nan 8.290 nan 0.000 0.543 44 S N -0.380 115.318 115.700 -0.003 0.000 2.382 44 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 44 S C 2.328 176.716 174.600 -0.353 0.000 1.027 44 S CA 1.893 59.846 58.200 -0.411 0.000 0.991 44 S CB -0.228 62.624 63.200 -0.581 0.000 0.823 44 S HN 0.587 nan 8.310 nan 0.000 0.469 45 Q N -1.097 118.469 119.800 -0.391 0.000 2.137 45 Q HA 0.066 4.405 4.340 -0.002 0.000 0.198 45 Q C -0.443 175.158 176.000 -0.666 0.000 0.960 45 Q CA 0.895 56.319 55.803 -0.630 0.000 0.847 45 Q CB 0.119 28.274 28.738 -0.972 0.000 0.915 45 Q HN 0.579 nan 8.270 nan 0.000 0.448 46 F N -0.261 119.616 119.950 -0.121 0.000 2.389 46 F HA 0.459 4.985 4.527 -0.001 0.000 0.327 46 F C 0.536 176.313 175.800 -0.040 0.000 1.204 46 F CA 0.007 57.961 58.000 -0.076 0.000 1.209 46 F CB 1.559 40.505 39.000 -0.089 0.000 1.460 46 F HN 0.190 nan 8.300 nan 0.000 0.537 47 G N 0.334 109.183 108.800 0.081 0.000 2.175 47 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.182 47 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.182 47 G C 0.487 175.429 174.900 0.071 0.000 1.003 47 G CA -0.549 44.598 45.100 0.078 0.000 0.666 47 G HN 0.932 nan 8.290 nan 0.000 0.506 48 G N 0.041 108.867 108.800 0.043 0.000 2.313 48 G HA2 0.634 4.593 3.960 -0.002 0.000 0.250 48 G HA3 0.634 4.593 3.960 -0.002 0.000 0.250 48 G C 0.372 175.273 174.900 0.003 0.000 1.281 48 G CA 0.859 46.012 45.100 0.088 0.000 0.917 48 G HN 1.644 nan 8.290 nan 0.000 0.501 49 V N -0.871 119.067 119.914 0.040 0.000 3.182 49 V HA 0.849 4.968 4.120 -0.002 0.000 0.308 49 V C 0.889 176.894 176.094 -0.148 0.000 1.240 49 V CA -0.469 61.791 62.300 -0.066 0.000 1.063 49 V CB 0.988 32.777 31.823 -0.058 0.000 1.076 49 V HN 2.509 nan 8.190 nan 0.000 0.446 50 A N -0.173 122.541 122.820 -0.177 0.000 2.783 50 A HA -0.248 4.070 4.320 -0.002 0.000 0.292 50 A C 0.770 178.320 177.584 -0.057 0.000 1.495 50 A CA 1.384 53.293 52.037 -0.213 0.000 0.787 50 A CB -1.935 16.677 19.000 -0.647 0.000 1.017 50 A HN 1.771 nan 8.150 nan 0.000 0.516 51 R N -0.866 119.609 120.500 -0.042 0.000 2.481 51 R HA 0.088 4.426 4.340 -0.002 0.000 0.291 51 R C 0.831 177.161 176.300 0.050 0.000 0.934 51 R CA 1.733 57.796 56.100 -0.060 0.000 1.116 51 R CB -0.172 30.056 30.300 -0.119 0.000 0.895 51 R HN 1.172 nan 8.270 nan 0.000 0.410 52 W N 3.148 124.429 121.300 -0.031 0.000 2.741 52 W HA 0.503 5.162 4.660 -0.002 0.000 0.317 52 W C -0.040 176.485 176.519 0.011 0.000 1.029 52 W CA 0.196 57.545 57.345 0.007 0.000 1.511 52 W CB 0.165 29.668 29.460 0.071 0.000 1.025 52 W HN 0.587 nan 8.180 nan 0.000 0.554 53 G N 0.485 109.089 108.800 -0.326 0.000 2.727 53 G HA2 0.300 4.259 3.960 -0.002 0.000 0.289 53 G HA3 0.300 4.259 3.960 -0.002 0.000 0.289 53 G C -0.215 174.538 174.900 -0.247 0.000 1.418 53 G CA -0.462 44.502 45.100 -0.226 0.000 0.818 53 G HN -0.109 nan 8.290 nan 0.000 0.486 54 Q N -0.309 119.392 119.800 -0.164 0.000 2.384 54 Q HA 0.128 4.467 4.340 -0.002 0.000 0.207 54 Q C 0.392 176.307 176.000 -0.141 0.000 0.904 54 Q CA 0.358 56.081 55.803 -0.134 0.000 0.933 54 Q CB 0.602 29.293 28.738 -0.078 0.000 1.077 54 Q HN 0.659 nan 8.270 nan 0.000 0.522 55 E N 0.980 121.070 120.200 -0.183 0.000 2.344 55 E HA 0.029 4.378 4.350 -0.002 0.000 0.270 55 E C 0.942 177.431 176.600 -0.185 0.000 1.021 55 E CA 0.116 56.426 56.400 -0.150 0.000 0.887 55 E CB 0.916 30.537 29.700 -0.131 0.000 0.997 55 E HN 0.135 nan 8.360 nan 0.000 0.429 56 S N 2.687 118.363 115.700 -0.040 0.000 2.423 56 S HA -0.278 4.191 4.470 -0.002 0.000 0.238 56 S C 1.633 176.316 174.600 0.138 0.000 1.028 56 S CA 1.693 59.901 58.200 0.013 0.000 1.000 56 S CB -0.513 62.718 63.200 0.051 0.000 0.797 56 S HN 0.745 nan 8.310 nan 0.000 0.487 57 H N 0.939 120.057 119.070 0.081 0.000 2.539 57 H HA 0.287 4.842 4.556 -0.002 0.000 0.267 57 H C -0.027 175.186 175.328 -0.191 0.000 0.982 57 H CA 0.274 56.358 56.048 0.059 0.000 1.146 57 H CB -0.322 29.533 29.762 0.154 0.000 1.382 57 H HN 0.513 nan 8.280 nan 0.000 0.577 58 E N 1.462 121.283 120.200 -0.632 0.000 2.232 58 E HA 0.229 4.578 4.350 -0.002 0.000 0.296 58 E C -1.015 174.727 176.600 -1.430 0.000 1.372 58 E CA -0.410 55.161 56.400 -1.382 0.000 1.527 58 E CB -0.199 28.695 29.700 -1.343 0.000 1.424 58 E HN 0.471 nan 8.360 nan 0.000 0.485 59 F N -2.547 116.729 119.950 -1.125 0.000 2.686 59 F HA 0.741 5.267 4.527 -0.002 0.000 0.311 59 F C 0.048 175.772 175.800 -0.126 0.000 1.128 59 F CA -1.302 56.362 58.000 -0.561 0.000 0.946 59 F CB 0.709 39.487 39.000 -0.370 0.000 1.336 59 F HN -0.068 nan 8.300 nan 0.000 0.457 60 G N 1.006 109.776 108.800 -0.050 0.000 2.753 60 G HA2 0.711 4.670 3.960 -0.002 0.000 0.285 60 G HA3 0.711 4.670 3.960 -0.002 0.000 0.285 60 G C -1.343 173.579 174.900 0.036 0.000 1.344 60 G CA -1.073 44.000 45.100 -0.045 0.000 1.050 60 G HN 0.542 nan 8.290 nan 0.000 0.532 61 M N -0.040 119.654 119.600 0.156 0.000 2.457 61 M HA 0.502 4.981 4.480 -0.002 0.000 0.300 61 M C -0.728 175.681 176.300 0.180 0.000 1.141 61 M CA -0.702 54.679 55.300 0.136 0.000 0.901 61 M CB 2.237 34.877 32.600 0.067 0.000 1.687 61 M HN 0.634 nan 8.290 nan 0.000 0.449 62 R N 1.998 122.574 120.500 0.126 0.000 2.575 62 R HA 0.468 4.807 4.340 -0.002 0.000 0.292 62 R C -1.198 175.146 176.300 0.073 0.000 1.246 62 R CA -0.259 55.901 56.100 0.100 0.000 0.973 62 R CB 1.224 31.586 30.300 0.104 0.000 1.187 62 R HN 0.807 nan 8.270 nan 0.000 0.478 63 R N 6.587 127.123 120.500 0.060 0.000 2.721 63 R HA 0.258 4.597 4.340 -0.002 0.000 0.272 63 R C -1.108 175.219 176.300 0.045 0.000 1.721 63 R CA -0.414 55.722 56.100 0.059 0.000 1.325 63 R CB 0.622 30.963 30.300 0.068 0.000 1.271 63 R HN 0.522 nan 8.270 nan 0.000 0.556 64 L N 2.351 123.595 121.223 0.035 0.000 2.417 64 L HA 0.394 4.733 4.340 -0.002 0.000 0.268 64 L C 0.895 177.800 176.870 0.057 0.000 1.158 64 L CA -0.485 54.366 54.840 0.018 0.000 0.819 64 L CB 1.103 43.151 42.059 -0.017 0.000 1.112 64 L HN 0.531 nan 8.230 nan 0.000 0.458 65 A N 1.897 124.752 122.820 0.059 0.000 2.546 65 A HA 0.377 4.696 4.320 -0.002 0.000 0.243 65 A C 1.251 179.044 177.584 0.348 0.000 1.063 65 A CA 0.527 52.643 52.037 0.131 0.000 0.757 65 A CB -0.382 18.591 19.000 -0.046 0.000 0.991 65 A HN 1.148 nan 8.150 nan 0.000 0.503 66 G N 2.098 111.154 108.800 0.427 0.000 2.155 66 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.257 66 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.257 66 G C 0.552 175.607 174.900 0.258 0.000 0.983 66 G CA 1.364 46.719 45.100 0.424 0.000 0.676 66 G HN 2.011 nan 8.290 nan 0.000 0.528 67 T N -2.987 111.676 114.554 0.181 0.000 2.824 67 T HA 0.742 5.091 4.350 -0.002 0.000 0.277 67 T C 1.820 176.589 174.700 0.116 0.000 0.975 67 T CA 0.425 62.600 62.100 0.125 0.000 0.966 67 T CB 1.532 70.452 68.868 0.087 0.000 1.054 67 T HN 1.304 nan 8.240 nan 0.000 0.533 68 A N 0.271 123.152 122.820 0.102 0.000 1.908 68 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 68 A C 2.344 179.995 177.584 0.113 0.000 1.181 68 A CA 1.482 53.581 52.037 0.105 0.000 0.627 68 A CB -1.217 17.838 19.000 0.091 0.000 0.818 68 A HN 0.809 nan 8.150 nan 0.000 0.445 69 L N -0.699 120.590 121.223 0.110 0.000 2.093 69 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 69 L C 2.395 179.310 176.870 0.076 0.000 1.085 69 L CA 1.476 56.395 54.840 0.132 0.000 0.755 69 L CB -0.465 41.674 42.059 0.134 0.000 0.904 69 L HN 0.411 nan 8.230 nan 0.000 0.435 70 D N 0.108 120.544 120.400 0.061 0.000 2.104 70 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 70 D C 2.131 178.411 176.300 -0.033 0.000 0.994 70 D CA 1.622 55.633 54.000 0.019 0.000 0.830 70 D CB -0.222 40.623 40.800 0.074 0.000 0.959 70 D HN 0.217 nan 8.370 nan 0.000 0.452 71 G N 0.129 108.951 108.800 0.036 0.000 2.446 71 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 71 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 71 G C 1.752 176.698 174.900 0.076 0.000 1.168 71 G CA 1.545 46.699 45.100 0.090 0.000 0.771 71 G HN 0.467 nan 8.290 nan 0.000 0.551 72 A N 0.171 123.020 122.820 0.047 0.000 1.902 72 A HA 0.012 4.330 4.320 -0.002 0.000 0.217 72 A C 2.323 179.648 177.584 -0.433 0.000 1.181 72 A CA 2.284 54.330 52.037 0.015 0.000 0.623 72 A CB -0.378 18.771 19.000 0.249 0.000 0.818 72 A HN 0.403 nan 8.150 nan 0.000 0.443 73 M N -0.099 119.099 119.600 -0.671 0.000 2.086 73 M HA -0.108 4.371 4.480 -0.002 0.000 0.261 73 M C 2.017 178.166 176.300 -0.252 0.000 1.067 73 M CA 1.724 56.504 55.300 -0.866 0.000 1.116 73 M CB -0.517 31.788 32.600 -0.491 0.000 1.348 73 M HN 0.374 nan 8.290 nan 0.000 0.407 74 R N 0.151 120.561 120.500 -0.150 0.000 2.091 74 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 74 R C 1.856 178.264 176.300 0.180 0.000 1.136 74 R CA 1.785 57.854 56.100 -0.051 0.000 0.959 74 R CB -0.671 29.371 30.300 -0.430 0.000 0.856 74 R HN 0.459 nan 8.270 nan 0.000 0.437 75 D N -0.564 119.951 120.400 0.192 0.000 2.123 75 D HA -0.220 4.418 4.640 -0.002 0.000 0.196 75 D C 1.474 177.883 176.300 0.182 0.000 0.992 75 D CA 1.000 55.133 54.000 0.221 0.000 0.833 75 D CB -0.386 40.529 40.800 0.192 0.000 0.954 75 D HN 0.319 nan 8.370 nan 0.000 0.455 76 W N 0.758 122.038 121.300 -0.034 0.000 2.335 76 W HA -0.247 4.412 4.660 -0.002 0.000 0.311 76 W C 2.183 178.731 176.519 0.048 0.000 1.213 76 W CA 1.252 58.604 57.345 0.013 0.000 1.274 76 W CB -0.657 28.780 29.460 -0.038 0.000 1.148 76 W HN -0.064 nan 8.180 nan 0.000 0.498 77 F N 1.214 121.269 119.950 0.175 0.000 2.134 77 F HA -0.226 4.299 4.527 -0.002 0.000 0.299 77 F C 2.828 178.561 175.800 -0.112 0.000 1.097 77 F CA 2.664 60.673 58.000 0.015 0.000 1.264 77 F CB -1.139 37.932 39.000 0.118 0.000 1.001 77 F HN -0.064 nan 8.300 nan 0.000 0.479 78 T N -0.965 113.594 114.554 0.007 0.000 2.788 78 T HA -0.218 4.130 4.350 -0.002 0.000 0.268 78 T C 1.793 176.380 174.700 -0.189 0.000 1.044 78 T CA 2.190 64.247 62.100 -0.073 0.000 1.139 78 T CB -0.827 68.106 68.868 0.110 0.000 0.867 78 T HN 0.510 nan 8.240 nan 0.000 0.454 79 N N 0.187 118.768 118.700 -0.197 0.000 2.084 79 N HA -0.097 4.641 4.740 -0.002 0.000 0.190 79 N C 2.140 177.442 175.510 -0.347 0.000 1.030 79 N CA 1.329 54.242 53.050 -0.229 0.000 0.849 79 N CB -0.056 38.309 38.487 -0.203 0.000 1.012 79 N HN 0.398 nan 8.380 nan 0.000 0.423 80 E N 0.658 120.512 120.200 -0.578 0.000 2.070 80 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 80 E C 2.244 178.581 176.600 -0.438 0.000 1.004 80 E CA 0.861 56.893 56.400 -0.615 0.000 0.805 80 E CB -0.546 28.589 29.700 -0.942 0.000 0.744 80 E HN 0.464 nan 8.360 nan 0.000 0.451 81 C N 0.857 119.850 119.300 -0.511 0.000 2.432 81 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 81 C C 2.558 177.449 174.990 -0.166 0.000 1.249 81 C CA 0.556 59.361 59.018 -0.355 0.000 1.725 81 C CB -0.858 26.617 27.740 -0.441 0.000 2.028 81 C HN 0.502 nan 8.230 nan 0.000 0.477 82 E N 1.162 121.268 120.200 -0.157 0.000 2.118 82 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 82 E C 2.201 178.761 176.600 -0.066 0.000 0.992 82 E CA 1.706 58.057 56.400 -0.083 0.000 0.804 82 E CB -0.188 29.467 29.700 -0.075 0.000 0.741 82 E HN 0.811 nan 8.360 nan 0.000 0.458 83 S N 0.411 116.052 115.700 -0.099 0.000 2.474 83 S HA -0.044 4.425 4.470 -0.002 0.000 0.235 83 S C 1.777 176.360 174.600 -0.029 0.000 0.997 83 S CA 0.522 58.680 58.200 -0.070 0.000 0.949 83 S CB -0.159 62.981 63.200 -0.099 0.000 0.766 83 S HN 0.176 nan 8.310 nan 0.000 0.517 84 L N 0.773 121.989 121.223 -0.011 0.000 2.592 84 L HA 0.376 4.715 4.340 -0.002 0.000 0.227 84 L C 1.701 178.668 176.870 0.161 0.000 1.127 84 L CA 0.322 55.217 54.840 0.091 0.000 0.884 84 L CB -0.370 41.747 42.059 0.097 0.000 1.065 84 L HN 0.562 nan 8.230 nan 0.000 0.457 85 G N -0.686 108.152 108.800 0.063 0.000 2.131 85 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.223 85 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.223 85 G C 0.181 175.090 174.900 0.016 0.000 0.990 85 G CA -0.227 44.883 45.100 0.016 0.000 0.671 85 G HN 0.287 nan 8.290 nan 0.000 0.521 86 C N 0.318 119.659 119.300 0.069 0.000 2.539 86 C HA 0.615 5.074 4.460 -0.002 0.000 0.392 86 C C 0.909 175.922 174.990 0.038 0.000 1.269 86 C CA -0.374 58.693 59.018 0.081 0.000 2.250 86 C CB 1.128 28.922 27.740 0.091 0.000 2.584 86 C HN 0.571 nan 8.230 nan 0.000 0.589 87 K N 1.884 122.315 120.400 0.052 0.000 2.248 87 K HA 0.474 4.793 4.320 -0.002 0.000 0.281 87 K C -1.018 175.631 176.600 0.081 0.000 1.054 87 K CA -0.058 56.259 56.287 0.051 0.000 0.903 87 K CB 0.487 33.014 32.500 0.046 0.000 1.077 87 K HN 0.496 nan 8.250 nan 0.000 0.474 88 V N 6.075 126.035 119.914 0.076 0.000 2.333 88 V HA 0.289 4.408 4.120 -0.002 0.000 0.274 88 V C -0.162 176.014 176.094 0.137 0.000 1.028 88 V CA -0.735 61.633 62.300 0.114 0.000 0.851 88 V CB 0.876 32.756 31.823 0.095 0.000 1.000 88 V HN 0.683 nan 8.190 nan 0.000 0.456 89 K N 3.727 124.240 120.400 0.189 0.000 2.130 89 K HA 0.729 5.048 4.320 -0.002 0.000 0.268 89 K C -1.031 175.730 176.600 0.268 0.000 0.983 89 K CA -0.651 55.752 56.287 0.194 0.000 0.893 89 K CB 2.292 34.893 32.500 0.168 0.000 1.066 89 K HN 0.435 nan 8.250 nan 0.000 0.450 90 V N 2.790 122.837 119.914 0.222 0.000 2.487 90 V HA 0.103 4.222 4.120 -0.002 0.000 0.298 90 V C -0.190 176.040 176.094 0.228 0.000 1.028 90 V CA -1.019 61.434 62.300 0.256 0.000 0.860 90 V CB 1.518 33.483 31.823 0.237 0.000 0.991 90 V HN 0.882 nan 8.190 nan 0.000 0.427 91 D N 3.480 124.048 120.400 0.281 0.000 2.506 91 D HA 0.262 4.901 4.640 -0.002 0.000 0.272 91 D C 0.760 177.181 176.300 0.202 0.000 1.214 91 D CA -0.746 53.401 54.000 0.245 0.000 1.067 91 D CB 1.068 42.065 40.800 0.329 0.000 1.117 91 D HN 0.282 nan 8.370 nan 0.000 0.578 92 K N -1.130 119.384 120.400 0.190 0.000 2.283 92 K HA 0.020 4.338 4.320 -0.002 0.000 0.202 92 K C 1.127 177.865 176.600 0.230 0.000 1.048 92 K CA 0.618 57.029 56.287 0.207 0.000 0.948 92 K CB -0.157 32.458 32.500 0.192 0.000 0.742 92 K HN 0.278 nan 8.250 nan 0.000 0.458 93 I N -0.583 120.083 120.570 0.160 0.000 3.941 93 I HA 0.200 4.369 4.170 -0.002 0.000 0.335 93 I C 0.591 176.673 176.117 -0.058 0.000 1.402 93 I CA 0.225 61.571 61.300 0.077 0.000 1.112 93 I CB 0.468 38.524 38.000 0.094 0.000 1.043 93 I HN 0.280 nan 8.210 nan 0.000 0.395 94 G N 0.755 109.572 108.800 0.029 0.000 2.176 94 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 94 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 94 G C 0.196 175.172 174.900 0.127 0.000 0.979 94 G CA 0.054 45.160 45.100 0.009 0.000 0.641 94 G HN 0.403 nan 8.290 nan 0.000 0.530 95 N N 0.693 119.515 118.700 0.203 0.000 2.458 95 N HA 0.443 5.181 4.740 -0.002 0.000 0.258 95 N C 0.612 176.130 175.510 0.014 0.000 1.219 95 N CA 0.679 53.777 53.050 0.081 0.000 0.902 95 N CB 0.388 38.976 38.487 0.168 0.000 1.076 95 N HN 0.441 nan 8.380 nan 0.000 0.455 96 M N 1.866 121.313 119.600 -0.255 0.000 2.364 96 M HA 0.427 4.906 4.480 -0.002 0.000 0.334 96 M C -1.006 175.044 176.300 -0.417 0.000 1.107 96 M CA -0.515 54.718 55.300 -0.112 0.000 0.988 96 M CB 1.218 33.812 32.600 -0.010 0.000 1.673 96 M HN 0.248 nan 8.290 nan 0.000 0.441 97 F N 1.614 121.564 119.950 0.001 0.000 2.513 97 F HA 0.537 5.063 4.527 -0.001 0.000 0.358 97 F C 0.085 175.927 175.800 0.071 0.000 1.118 97 F CA -0.904 57.092 58.000 -0.007 0.000 1.037 97 F CB 1.324 40.316 39.000 -0.013 0.000 1.276 97 F HN 0.623 nan 8.300 nan 0.000 0.446 98 A N 3.651 126.599 122.820 0.214 0.000 2.391 98 A HA 0.621 4.940 4.320 -0.002 0.000 0.316 98 A C -0.492 177.208 177.584 0.193 0.000 1.381 98 A CA -0.455 51.688 52.037 0.177 0.000 0.998 98 A CB -0.186 18.885 19.000 0.117 0.000 1.147 98 A HN 0.475 nan 8.150 nan 0.000 0.545 99 V N 3.624 123.654 119.914 0.193 0.000 2.364 99 V HA 0.157 4.276 4.120 -0.002 0.000 0.272 99 V C -0.502 175.723 176.094 0.219 0.000 1.036 99 V CA -0.303 62.122 62.300 0.208 0.000 0.880 99 V CB 0.540 32.465 31.823 0.170 0.000 0.991 99 V HN 0.729 nan 8.190 nan 0.000 0.460 100 Y N 8.581 128.954 120.300 0.122 0.000 2.335 100 Y HA 0.499 5.048 4.550 -0.002 0.000 0.339 100 Y C -2.101 173.867 175.900 0.114 0.000 0.987 100 Y CA -2.867 55.304 58.100 0.119 0.000 1.140 100 Y CB 1.793 40.354 38.460 0.168 0.000 1.173 100 Y HN 0.471 nan 8.280 nan 0.000 0.486 101 P HA 0.142 nan 4.420 nan 0.000 0.267 101 P C -0.161 177.049 177.300 -0.151 0.000 1.205 101 P CA 0.269 63.267 63.100 -0.169 0.000 0.765 101 P CB 1.085 32.650 31.700 -0.225 0.000 0.828 102 G N 2.386 111.158 108.800 -0.046 0.000 2.552 102 G HA2 0.334 4.293 3.960 -0.002 0.000 0.324 102 G HA3 0.334 4.293 3.960 -0.002 0.000 0.324 102 G C 0.798 175.611 174.900 -0.145 0.000 1.217 102 G CA -0.615 44.438 45.100 -0.078 0.000 0.989 102 G HN 0.394 nan 8.290 nan 0.000 0.490 103 K N -0.567 119.709 120.400 -0.207 0.000 2.152 103 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 103 K C 1.193 177.657 176.600 -0.227 0.000 1.048 103 K CA 2.011 58.168 56.287 -0.216 0.000 0.933 103 K CB 0.082 32.440 32.500 -0.238 0.000 0.721 103 K HN 0.379 nan 8.250 nan 0.000 0.447 104 N N -0.626 117.880 118.700 -0.323 0.000 2.171 104 N HA 0.151 4.890 4.740 -0.002 0.000 0.212 104 N C 0.604 176.045 175.510 -0.114 0.000 1.184 104 N CA 0.625 53.494 53.050 -0.303 0.000 0.888 104 N CB 1.223 39.345 38.487 -0.608 0.000 1.038 104 N HN 0.385 nan 8.380 nan 0.000 0.517 105 G N 1.367 110.140 108.800 -0.046 0.000 2.574 105 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.301 105 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.301 105 G C 0.449 175.464 174.900 0.191 0.000 1.166 105 G CA 0.469 45.605 45.100 0.061 0.000 0.971 105 G HN 0.848 nan 8.290 nan 0.000 0.542 106 G N -0.610 108.295 108.800 0.175 0.000 2.806 106 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.236 106 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.236 106 G C 0.052 175.051 174.900 0.166 0.000 1.387 106 G CA 0.809 46.023 45.100 0.191 0.000 0.884 106 G HN 1.432 nan 8.290 nan 0.000 0.560 107 K N 1.910 122.394 120.400 0.139 0.000 2.484 107 K HA 0.235 4.554 4.320 -0.002 0.000 0.280 107 K C -1.861 174.854 176.600 0.191 0.000 1.013 107 K CA -0.424 55.953 56.287 0.149 0.000 1.029 107 K CB 0.556 33.141 32.500 0.141 0.000 0.902 107 K HN 0.380 nan 8.250 nan 0.000 0.481 108 P HA -0.003 nan 4.420 nan 0.000 0.275 108 P C -0.658 176.810 177.300 0.280 0.000 1.227 108 P CA -0.291 62.959 63.100 0.250 0.000 0.781 108 P CB 0.627 32.473 31.700 0.243 0.000 0.906 109 T N 2.119 116.866 114.554 0.322 0.000 2.769 109 T HA 0.367 4.716 4.350 -0.002 0.000 0.293 109 T C 0.477 175.357 174.700 0.301 0.000 0.931 109 T CA 0.201 62.512 62.100 0.352 0.000 1.139 109 T CB -0.036 69.103 68.868 0.452 0.000 0.881 109 T HN 0.451 nan 8.240 nan 0.000 0.532 110 A N 3.496 126.479 122.820 0.272 0.000 2.305 110 A HA 0.717 5.035 4.320 -0.002 0.000 0.322 110 A C 0.396 178.075 177.584 0.159 0.000 1.187 110 A CA -0.633 51.553 52.037 0.248 0.000 0.825 110 A CB 1.130 20.330 19.000 0.333 0.000 1.164 110 A HN 0.694 nan 8.150 nan 0.000 0.498 111 T N 0.424 115.032 114.554 0.091 0.000 2.900 111 T HA 0.776 5.125 4.350 -0.002 0.000 0.295 111 T C -0.149 174.535 174.700 -0.026 0.000 1.044 111 T CA 0.355 62.434 62.100 -0.035 0.000 0.995 111 T CB 1.401 70.278 68.868 0.014 0.000 1.072 111 T HN 2.069 nan 8.240 nan 0.000 0.473 112 G N 1.701 110.477 108.800 -0.040 0.000 2.322 112 G HA2 0.558 4.517 3.960 -0.002 0.000 0.295 112 G HA3 0.558 4.517 3.960 -0.002 0.000 0.295 112 G C -1.161 173.869 174.900 0.216 0.000 1.369 112 G CA -0.049 45.079 45.100 0.047 0.000 0.821 112 G HN 0.936 nan 8.290 nan 0.000 0.536 113 S N -1.704 114.103 115.700 0.178 0.000 4.078 113 S HA 0.683 5.152 4.470 -0.002 0.000 0.290 113 S C -1.118 173.656 174.600 0.290 0.000 1.069 113 S CA -0.199 58.192 58.200 0.319 0.000 1.246 113 S CB 0.748 64.022 63.200 0.124 0.000 1.659 113 S HN 1.361 nan 8.310 nan 0.000 0.624 114 H N -0.581 118.587 119.070 0.164 0.000 2.679 114 H HA 0.765 5.320 4.556 -0.002 0.000 0.367 114 H C -0.220 175.104 175.328 -0.005 0.000 1.162 114 H CA -1.000 55.101 56.048 0.088 0.000 1.181 114 H CB 0.738 30.581 29.762 0.134 0.000 1.693 114 H HN 0.330 nan 8.280 nan 0.000 0.538 115 L N 0.284 121.529 121.223 0.037 0.000 2.590 115 L HA 0.086 4.425 4.340 -0.002 0.000 0.227 115 L C 0.256 177.162 176.870 0.060 0.000 1.099 115 L CA -0.068 54.749 54.840 -0.039 0.000 0.872 115 L CB 0.069 42.048 42.059 -0.134 0.000 1.088 115 L HN 0.781 nan 8.230 nan 0.000 0.479 116 D N 0.509 121.000 120.400 0.152 0.000 2.339 116 D HA 0.153 4.792 4.640 -0.002 0.000 0.245 116 D C 0.082 176.491 176.300 0.182 0.000 1.115 116 D CA 0.028 54.097 54.000 0.115 0.000 0.917 116 D CB 1.737 42.555 40.800 0.029 0.000 1.192 116 D HN -0.042 nan 8.370 nan 0.000 0.428 117 T N -1.702 112.903 114.554 0.085 0.000 2.858 117 T HA 0.300 4.649 4.350 -0.002 0.000 0.285 117 T C 0.190 174.874 174.700 -0.027 0.000 1.052 117 T CA -0.966 61.174 62.100 0.066 0.000 1.009 117 T CB 1.773 70.675 68.868 0.057 0.000 1.241 117 T HN 0.339 nan 8.240 nan 0.000 0.542 118 Q N 0.565 120.305 119.800 -0.100 0.000 2.471 118 Q HA 0.254 4.592 4.340 -0.002 0.000 0.223 118 Q C -1.645 174.296 176.000 -0.099 0.000 1.045 118 Q CA -1.943 53.752 55.803 -0.180 0.000 0.956 118 Q CB 0.521 29.032 28.738 -0.379 0.000 1.249 118 Q HN 0.459 nan 8.270 nan 0.000 0.549 119 P HA -0.111 nan 4.420 nan 0.000 0.218 119 P C -0.503 176.776 177.300 -0.036 0.000 1.148 119 P CA 1.432 64.495 63.100 -0.061 0.000 0.822 119 P CB 0.394 32.046 31.700 -0.080 0.000 0.784 120 E N -0.648 119.480 120.200 -0.120 0.000 2.325 120 E HA 0.590 4.939 4.350 -0.002 0.000 0.248 120 E C -0.920 175.542 176.600 -0.229 0.000 0.912 120 E CA -0.561 55.690 56.400 -0.248 0.000 0.782 120 E CB 1.718 31.086 29.700 -0.554 0.000 1.264 120 E HN -0.030 nan 8.360 nan 0.000 0.417 121 A N 2.010 124.837 122.820 0.011 0.000 2.485 121 A HA 0.892 5.210 4.320 -0.002 0.000 0.292 121 A C 0.032 177.707 177.584 0.151 0.000 1.147 121 A CA -0.488 51.578 52.037 0.049 0.000 0.750 121 A CB 1.540 20.562 19.000 0.036 0.000 1.331 121 A HN 0.516 nan 8.150 nan 0.000 0.419 122 G N -0.833 108.043 108.800 0.127 0.000 2.502 122 G HA2 0.477 4.436 3.960 -0.002 0.000 0.305 122 G HA3 0.477 4.436 3.960 -0.002 0.000 0.305 122 G C 0.135 175.016 174.900 -0.032 0.000 1.190 122 G CA -0.543 44.625 45.100 0.113 0.000 0.933 122 G HN 0.712 nan 8.290 nan 0.000 0.503 123 K N -0.470 119.766 120.400 -0.273 0.000 2.459 123 K HA 0.073 4.391 4.320 -0.002 0.000 0.193 123 K C 0.846 177.103 176.600 -0.571 0.000 1.030 123 K CA 0.864 56.818 56.287 -0.555 0.000 1.026 123 K CB 0.176 32.105 32.500 -0.952 0.000 0.809 123 K HN 0.632 nan 8.250 nan 0.000 0.504 124 Y N 0.216 120.469 120.300 -0.078 0.000 2.558 124 Y HA 0.086 4.635 4.550 -0.002 0.000 0.273 124 Y C 0.705 176.491 175.900 -0.190 0.000 1.100 124 Y CA -0.844 57.177 58.100 -0.133 0.000 1.276 124 Y CB 0.205 38.578 38.460 -0.145 0.000 1.196 124 Y HN -0.065 nan 8.280 nan 0.000 0.527 125 D N 0.868 121.279 120.400 0.018 0.000 2.451 125 D HA 0.165 4.804 4.640 -0.002 0.000 0.254 125 D C 1.298 177.492 176.300 -0.176 0.000 1.204 125 D CA 1.854 55.835 54.000 -0.032 0.000 0.896 125 D CB 0.731 41.677 40.800 0.243 0.000 1.136 125 D HN 0.564 nan 8.370 nan 0.000 0.499 126 G N 4.353 112.858 108.800 -0.491 0.000 3.078 126 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.227 126 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.227 126 G C 1.555 176.180 174.900 -0.458 0.000 1.306 126 G CA 0.462 45.043 45.100 -0.865 0.000 0.841 126 G HN 0.572 nan 8.290 nan 0.000 0.530 127 I N 1.046 121.428 120.570 -0.313 0.000 2.264 127 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 127 I C 2.660 178.695 176.117 -0.137 0.000 1.111 127 I CA 1.663 62.850 61.300 -0.189 0.000 1.382 127 I CB -0.366 37.544 38.000 -0.149 0.000 1.060 127 I HN 0.386 nan 8.210 nan 0.000 0.418 128 L N 1.248 122.390 121.223 -0.135 0.000 2.013 128 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 128 L C 2.345 179.179 176.870 -0.060 0.000 1.073 128 L CA 2.451 57.245 54.840 -0.076 0.000 0.753 128 L CB -1.332 40.673 42.059 -0.091 0.000 0.890 128 L HN 0.223 nan 8.230 nan 0.000 0.432 129 G N -1.244 107.503 108.800 -0.088 0.000 2.402 129 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 129 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 129 G C 1.665 176.555 174.900 -0.018 0.000 1.162 129 G CA 1.155 46.241 45.100 -0.024 0.000 0.777 129 G HN 0.475 nan 8.290 nan 0.000 0.539 130 V N 0.308 120.182 119.914 -0.067 0.000 2.379 130 V HA 0.059 4.178 4.120 -0.002 0.000 0.245 130 V C 2.616 178.729 176.094 0.033 0.000 1.044 130 V CA 1.520 63.770 62.300 -0.083 0.000 1.036 130 V CB -0.312 31.343 31.823 -0.280 0.000 0.664 130 V HN 0.327 nan 8.190 nan 0.000 0.453 131 L N 0.561 121.805 121.223 0.035 0.000 2.217 131 L HA 0.065 4.404 4.340 -0.002 0.000 0.211 131 L C 2.966 179.858 176.870 0.036 0.000 1.107 131 L CA 1.250 56.147 54.840 0.096 0.000 0.783 131 L CB -0.908 41.193 42.059 0.070 0.000 0.919 131 L HN 0.456 nan 8.230 nan 0.000 0.442 132 A N 0.647 123.484 122.820 0.028 0.000 1.933 132 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 132 A C 2.419 180.084 177.584 0.134 0.000 1.175 132 A CA 1.714 53.803 52.037 0.086 0.000 0.628 132 A CB -1.171 17.919 19.000 0.149 0.000 0.814 132 A HN 0.421 nan 8.150 nan 0.000 0.444 133 G N -0.261 108.591 108.800 0.086 0.000 2.459 133 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 133 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 133 G C 1.577 176.504 174.900 0.046 0.000 1.183 133 G CA 0.961 46.102 45.100 0.067 0.000 0.776 133 G HN 0.414 nan 8.290 nan 0.000 0.552 134 L N 0.002 121.283 121.223 0.097 0.000 2.013 134 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 134 L C 2.978 179.808 176.870 -0.067 0.000 1.073 134 L CA 1.726 56.588 54.840 0.037 0.000 0.753 134 L CB -0.277 41.862 42.059 0.134 0.000 0.890 134 L HN 0.195 nan 8.230 nan 0.000 0.432 135 E N -0.388 119.765 120.200 -0.079 0.000 2.085 135 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 135 E C 2.207 178.788 176.600 -0.031 0.000 0.994 135 E CA 1.191 57.478 56.400 -0.188 0.000 0.801 135 E CB -0.492 28.818 29.700 -0.650 0.000 0.743 135 E HN 0.354 nan 8.360 nan 0.000 0.453 136 V N 1.567 121.530 119.914 0.082 0.000 2.252 136 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 136 V C 2.561 178.224 176.094 -0.718 0.000 1.056 136 V CA 1.737 63.869 62.300 -0.279 0.000 1.022 136 V CB -0.621 31.001 31.823 -0.335 0.000 0.641 136 V HN 0.236 nan 8.190 nan 0.000 0.445 137 L N -0.779 120.132 121.223 -0.520 0.000 2.017 137 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 137 L C 2.770 179.409 176.870 -0.386 0.000 1.073 137 L CA 1.783 56.264 54.840 -0.599 0.000 0.745 137 L CB -0.724 41.057 42.059 -0.463 0.000 0.894 137 L HN 0.244 nan 8.230 nan 0.000 0.432 138 R N -0.514 119.851 120.500 -0.225 0.000 2.091 138 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 138 R C 2.304 178.573 176.300 -0.051 0.000 1.136 138 R CA 1.889 57.923 56.100 -0.109 0.000 0.959 138 R CB -0.587 29.657 30.300 -0.093 0.000 0.856 138 R HN 0.339 nan 8.270 nan 0.000 0.437 139 T N 0.638 115.148 114.554 -0.073 0.000 2.821 139 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 139 T C 1.519 176.302 174.700 0.138 0.000 1.046 139 T CA 1.117 63.227 62.100 0.018 0.000 1.139 139 T CB -0.219 68.680 68.868 0.051 0.000 0.871 139 T HN 0.202 nan 8.240 nan 0.000 0.454 140 F N 1.108 121.065 119.950 0.012 0.000 2.102 140 F HA -0.098 4.427 4.527 -0.002 0.000 0.298 140 F C 2.621 178.513 175.800 0.154 0.000 1.105 140 F CA 0.667 58.733 58.000 0.111 0.000 1.239 140 F CB -0.112 38.934 39.000 0.077 0.000 0.991 140 F HN 0.047 nan 8.300 nan 0.000 0.474 141 K N 0.864 121.436 120.400 0.287 0.000 2.026 141 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 141 K C 1.453 178.153 176.600 0.167 0.000 1.048 141 K CA 1.720 58.151 56.287 0.240 0.000 0.929 141 K CB -0.443 32.162 32.500 0.175 0.000 0.713 141 K HN 0.002 nan 8.250 nan 0.000 0.439 142 D N 0.207 120.682 120.400 0.125 0.000 2.182 142 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 142 D C 0.953 177.317 176.300 0.108 0.000 0.986 142 D CA 0.953 55.010 54.000 0.093 0.000 0.847 142 D CB -0.132 40.709 40.800 0.067 0.000 0.942 142 D HN 0.298 nan 8.370 nan 0.000 0.467 143 N N 0.849 119.639 118.700 0.150 0.000 2.270 143 N HA -0.026 4.713 4.740 -0.002 0.000 0.198 143 N C -0.373 175.243 175.510 0.176 0.000 1.117 143 N CA -0.028 53.112 53.050 0.150 0.000 0.845 143 N CB 0.325 38.906 38.487 0.155 0.000 0.980 143 N HN 0.057 nan 8.380 nan 0.000 0.486 144 N N 0.792 119.597 118.700 0.175 0.000 2.714 144 N HA -0.271 4.468 4.740 -0.002 0.000 0.252 144 N C -0.899 174.712 175.510 0.169 0.000 1.014 144 N CA 0.796 53.937 53.050 0.151 0.000 0.735 144 N CB -1.873 36.669 38.487 0.091 0.000 0.924 144 N HN 0.497 nan 8.380 nan 0.000 0.540 145 Y N -0.100 120.247 120.300 0.079 0.000 2.331 145 Y HA 0.456 5.005 4.550 -0.002 0.000 0.338 145 Y C -0.244 175.604 175.900 -0.087 0.000 0.976 145 Y CA -0.785 57.306 58.100 -0.015 0.000 1.137 145 Y CB 1.101 39.552 38.460 -0.015 0.000 1.172 145 Y HN -0.039 nan 8.280 nan 0.000 0.478 146 V N 9.079 128.666 119.914 -0.545 0.000 2.347 146 V HA 0.370 4.489 4.120 -0.002 0.000 0.280 146 V C -2.114 173.577 176.094 -0.671 0.000 1.021 146 V CA -2.028 60.021 62.300 -0.418 0.000 0.847 146 V CB 0.941 32.607 31.823 -0.262 0.000 0.990 146 V HN 0.742 nan 8.190 nan 0.000 0.444 147 P HA 0.220 nan 4.420 nan 0.000 0.270 147 P C 0.456 177.615 177.300 -0.235 0.000 1.223 147 P CA -0.091 62.804 63.100 -0.341 0.000 0.785 147 P CB 0.657 32.304 31.700 -0.089 0.000 0.923 148 N N -0.442 118.158 118.700 -0.166 0.000 2.244 148 N HA -0.105 4.634 4.740 -0.002 0.000 0.183 148 N C -0.178 175.060 175.510 -0.453 0.000 1.016 148 N CA 1.155 54.045 53.050 -0.266 0.000 0.866 148 N CB -0.239 38.156 38.487 -0.154 0.000 0.980 148 N HN 0.456 nan 8.380 nan 0.000 0.430 149 Y N 0.197 120.488 120.300 -0.014 0.000 2.570 149 Y HA 0.272 4.821 4.550 -0.002 0.000 0.345 149 Y C -0.386 175.566 175.900 0.086 0.000 1.014 149 Y CA -1.472 56.647 58.100 0.030 0.000 1.063 149 Y CB 0.950 39.439 38.460 0.048 0.000 1.272 149 Y HN -0.178 nan 8.280 nan 0.000 0.477 150 D N 1.023 121.577 120.400 0.257 0.000 2.548 150 D HA 0.199 4.838 4.640 -0.002 0.000 0.231 150 D C -0.764 175.717 176.300 0.301 0.000 1.142 150 D CA 0.686 54.826 54.000 0.235 0.000 0.866 150 D CB 0.691 41.607 40.800 0.194 0.000 1.190 150 D HN 0.136 nan 8.370 nan 0.000 0.469 151 V N 1.726 121.844 119.914 0.341 0.000 2.735 151 V HA 0.515 4.634 4.120 -0.002 0.000 0.310 151 V C 0.038 176.323 176.094 0.318 0.000 1.061 151 V CA -0.750 61.765 62.300 0.358 0.000 0.913 151 V CB 1.849 33.943 31.823 0.452 0.000 1.005 151 V HN 0.935 nan 8.190 nan 0.000 0.428 152 C N 3.158 122.618 119.300 0.266 0.000 2.898 152 C HA 0.904 5.362 4.460 -0.002 0.000 0.304 152 C C -0.731 174.360 174.990 0.168 0.000 1.237 152 C CA -0.700 58.458 59.018 0.232 0.000 1.529 152 C CB 1.013 28.911 27.740 0.264 0.000 2.021 152 C HN 0.601 nan 8.230 nan 0.000 0.474 153 V N 3.170 123.169 119.914 0.141 0.000 2.394 153 V HA 0.579 4.697 4.120 -0.002 0.000 0.282 153 V C 0.028 176.102 176.094 -0.033 0.000 1.031 153 V CA -0.261 62.097 62.300 0.096 0.000 0.881 153 V CB 1.308 33.261 31.823 0.217 0.000 0.982 153 V HN 0.842 nan 8.190 nan 0.000 0.451 154 V N 5.493 125.262 119.914 -0.242 0.000 2.435 154 V HA 0.443 4.562 4.120 -0.002 0.000 0.290 154 V C -0.120 175.571 176.094 -0.672 0.000 1.030 154 V CA -0.620 61.251 62.300 -0.715 0.000 0.881 154 V CB 1.919 33.023 31.823 -1.199 0.000 0.983 154 V HN 0.608 nan 8.190 nan 0.000 0.445 155 V N 4.005 123.500 119.914 -0.697 0.000 2.328 155 V HA 0.345 4.464 4.120 -0.002 0.000 0.278 155 V C -0.604 175.227 176.094 -0.439 0.000 1.021 155 V CA -0.690 61.312 62.300 -0.496 0.000 0.838 155 V CB 0.841 32.397 31.823 -0.445 0.000 0.999 155 V HN 0.885 nan 8.190 nan 0.000 0.447 156 W N 3.895 125.132 121.300 -0.106 0.000 2.272 156 W HA 0.464 5.122 4.660 -0.003 0.000 0.318 156 W C 0.191 176.755 176.519 0.073 0.000 1.255 156 W CA -0.588 56.738 57.345 -0.031 0.000 1.200 156 W CB 0.692 30.147 29.460 -0.009 0.000 1.170 156 W HN 0.535 nan 8.180 nan 0.000 0.549 157 F N 4.369 124.462 119.950 0.239 0.000 2.471 157 F HA 0.081 4.607 4.527 -0.001 0.000 0.353 157 F C 1.004 176.898 175.800 0.156 0.000 1.113 157 F CA -0.582 57.509 58.000 0.153 0.000 1.262 157 F CB 0.336 39.415 39.000 0.130 0.000 1.146 157 F HN 0.522 nan 8.300 nan 0.000 0.578 158 N N 3.358 121.505 118.700 -0.921 0.000 2.666 158 N HA -0.260 4.479 4.740 -0.002 0.000 0.274 158 N C 0.984 176.331 175.510 -0.272 0.000 1.043 158 N CA 1.056 53.678 53.050 -0.714 0.000 0.782 158 N CB -0.503 37.363 38.487 -1.035 0.000 0.912 158 N HN 0.811 nan 8.380 nan 0.000 0.556 159 E N 0.580 120.660 120.200 -0.200 0.000 2.112 159 E HA -0.146 4.202 4.350 -0.002 0.000 0.190 159 E C 0.800 177.276 176.600 -0.207 0.000 0.979 159 E CA 0.857 57.136 56.400 -0.202 0.000 0.814 159 E CB 0.179 29.697 29.700 -0.303 0.000 0.762 159 E HN 0.605 nan 8.360 nan 0.000 0.460 160 E N -0.060 120.003 120.200 -0.229 0.000 2.110 160 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 160 E C 1.248 177.890 176.600 0.069 0.000 0.988 160 E CA 1.098 57.434 56.400 -0.107 0.000 0.804 160 E CB -0.342 29.288 29.700 -0.116 0.000 0.745 160 E HN 0.446 nan 8.360 nan 0.000 0.458 161 G N 0.483 109.335 108.800 0.086 0.000 2.198 161 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 161 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 161 G C 0.827 175.827 174.900 0.166 0.000 1.042 161 G CA 0.885 46.130 45.100 0.242 0.000 0.791 161 G HN 0.509 nan 8.290 nan 0.000 0.502 162 A N -0.319 122.524 122.820 0.039 0.000 1.909 162 A HA 0.468 4.786 4.320 -0.002 0.000 0.210 162 A C 2.068 179.602 177.584 -0.085 0.000 1.273 162 A CA 1.648 53.657 52.037 -0.046 0.000 0.654 162 A CB -0.168 18.776 19.000 -0.093 0.000 0.945 162 A HN 0.490 nan 8.150 nan 0.000 0.471 163 R N -1.689 118.728 120.500 -0.138 0.000 2.115 163 R HA 0.038 4.377 4.340 -0.002 0.000 0.226 163 R C -0.835 175.123 176.300 -0.569 0.000 1.100 163 R CA 0.785 56.667 56.100 -0.364 0.000 0.980 163 R CB -0.089 29.942 30.300 -0.449 0.000 0.875 163 R HN 0.391 nan 8.270 nan 0.000 0.445 164 F N -0.425 119.553 119.950 0.047 0.000 2.493 164 F HA 0.445 4.971 4.527 -0.001 0.000 0.329 164 F C 0.174 176.041 175.800 0.110 0.000 1.126 164 F CA -1.217 56.834 58.000 0.085 0.000 0.937 164 F CB 1.890 40.958 39.000 0.113 0.000 1.146 164 F HN -0.107 nan 8.300 nan 0.000 0.442 165 A N 3.576 126.561 122.820 0.274 0.000 3.046 165 A HA 0.408 4.727 4.320 -0.002 0.000 0.259 165 A C 0.241 178.065 177.584 0.400 0.000 1.843 165 A CA 0.201 52.407 52.037 0.282 0.000 1.451 165 A CB -0.854 18.255 19.000 0.182 0.000 1.025 165 A HN 0.599 nan 8.150 nan 0.000 0.625 166 R N 0.352 121.084 120.500 0.387 0.000 2.658 166 R HA 0.269 4.608 4.340 -0.002 0.000 0.287 166 R C -0.379 175.993 176.300 0.120 0.000 1.209 166 R CA 0.327 56.566 56.100 0.232 0.000 1.046 166 R CB 0.253 30.646 30.300 0.156 0.000 1.247 166 R HN 0.417 nan 8.270 nan 0.000 0.405 167 S N 1.898 117.556 115.700 -0.069 0.000 2.603 167 S HA 0.260 4.729 4.470 -0.002 0.000 0.268 167 S C 0.368 174.910 174.600 -0.097 0.000 1.317 167 S CA 0.343 58.495 58.200 -0.080 0.000 1.012 167 S CB 0.710 63.802 63.200 -0.180 0.000 0.926 167 S HN 1.014 nan 8.310 nan 0.000 0.539 168 C N 1.719 120.971 119.300 -0.080 0.000 4.235 168 C HA -0.138 4.321 4.460 -0.002 0.000 0.301 168 C C 1.772 176.744 174.990 -0.030 0.000 1.409 168 C CA 0.591 59.562 59.018 -0.079 0.000 2.024 168 C CB -3.458 24.216 27.740 -0.110 0.000 1.286 168 C HN 1.051 nan 8.230 nan 0.000 0.746 169 T N 0.767 115.324 114.554 0.004 0.000 2.622 169 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 169 T C 2.037 176.849 174.700 0.186 0.000 1.047 169 T CA 2.197 64.349 62.100 0.086 0.000 1.159 169 T CB -0.251 68.679 68.868 0.103 0.000 0.863 169 T HN 0.879 nan 8.240 nan 0.000 0.422 170 G N 1.383 110.359 108.800 0.293 0.000 2.421 170 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 170 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 170 G C 1.950 177.070 174.900 0.368 0.000 1.171 170 G CA 1.452 46.808 45.100 0.427 0.000 0.775 170 G HN 0.629 nan 8.290 nan 0.000 0.543 171 S N 0.267 116.034 115.700 0.112 0.000 2.402 171 S HA -0.047 4.422 4.470 -0.002 0.000 0.229 171 S C 2.400 177.004 174.600 0.008 0.000 1.021 171 S CA 1.686 59.706 58.200 -0.300 0.000 0.974 171 S CB -0.336 62.286 63.200 -0.963 0.000 0.800 171 S HN 0.195 nan 8.310 nan 0.000 0.484 172 S N 1.185 116.908 115.700 0.038 0.000 2.368 172 S HA -0.002 4.467 4.470 -0.002 0.000 0.224 172 S C 1.931 176.626 174.600 0.159 0.000 1.029 172 S CA 1.167 59.411 58.200 0.073 0.000 0.988 172 S CB -0.537 62.676 63.200 0.022 0.000 0.838 172 S HN 0.443 nan 8.310 nan 0.000 0.462 173 V N 0.141 120.170 119.914 0.192 0.000 2.295 173 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 173 V C 1.833 178.125 176.094 0.330 0.000 1.049 173 V CA 1.827 64.247 62.300 0.199 0.000 1.024 173 V CB -0.700 31.220 31.823 0.161 0.000 0.648 173 V HN 0.711 nan 8.190 nan 0.000 0.447 174 W N 1.620 123.064 121.300 0.241 0.000 2.321 174 W HA -0.275 4.384 4.660 -0.001 0.000 0.306 174 W C 2.703 179.417 176.519 0.325 0.000 1.217 174 W CA 2.187 59.725 57.345 0.323 0.000 1.257 174 W CB -0.225 29.498 29.460 0.438 0.000 1.145 174 W HN 0.353 nan 8.180 nan 0.000 0.509 175 S N -1.743 114.188 115.700 0.385 0.000 2.593 175 S HA 0.002 4.471 4.470 -0.002 0.000 0.217 175 S C 0.458 175.198 174.600 0.232 0.000 0.966 175 S CA 0.908 59.201 58.200 0.154 0.000 0.914 175 S CB -0.913 62.465 63.200 0.297 0.000 0.776 175 S HN 0.617 nan 8.310 nan 0.000 0.523 176 H N -0.688 118.447 119.070 0.107 0.000 3.109 176 H HA -0.172 4.383 4.556 -0.002 0.000 0.245 176 H C 0.470 175.836 175.328 0.063 0.000 1.187 176 H CA 0.677 56.771 56.048 0.077 0.000 1.136 176 H CB -1.664 28.159 29.762 0.101 0.000 1.243 176 H HN 0.597 nan 8.280 nan 0.000 0.328 177 D N 0.695 121.196 120.400 0.168 0.000 2.277 177 D HA 0.083 4.722 4.640 -0.002 0.000 0.208 177 D C 0.501 176.824 176.300 0.039 0.000 0.962 177 D CA 0.521 54.566 54.000 0.075 0.000 0.865 177 D CB 0.453 41.275 40.800 0.037 0.000 0.939 177 D HN 0.265 nan 8.370 nan 0.000 0.510 178 L N 0.556 121.809 121.223 0.049 0.000 2.436 178 L HA 0.408 4.747 4.340 -0.002 0.000 0.268 178 L C -0.600 176.270 176.870 -0.001 0.000 0.974 178 L CA -0.674 54.179 54.840 0.021 0.000 0.826 178 L CB 1.785 43.860 42.059 0.026 0.000 1.291 178 L HN -0.021 nan 8.230 nan 0.000 0.406 179 S N 3.634 119.316 115.700 -0.031 0.000 2.592 179 S HA 0.198 4.666 4.470 -0.002 0.000 0.271 179 S C 1.076 175.616 174.600 -0.100 0.000 1.326 179 S CA -0.339 57.814 58.200 -0.077 0.000 1.024 179 S CB 1.033 64.189 63.200 -0.074 0.000 0.921 179 S HN 0.823 nan 8.310 nan 0.000 0.527 180 L N 1.489 122.616 121.223 -0.160 0.000 2.042 180 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 180 L C 2.256 178.917 176.870 -0.349 0.000 1.076 180 L CA 2.040 56.699 54.840 -0.301 0.000 0.749 180 L CB -1.090 40.775 42.059 -0.324 0.000 0.893 180 L HN 0.847 nan 8.230 nan 0.000 0.432 181 E N -0.336 119.769 120.200 -0.158 0.000 2.077 181 E HA -0.235 4.113 4.350 -0.002 0.000 0.193 181 E C 2.163 178.776 176.600 0.023 0.000 0.989 181 E CA 1.421 57.805 56.400 -0.027 0.000 0.800 181 E CB -0.210 29.490 29.700 -0.001 0.000 0.746 181 E HN 0.631 nan 8.360 nan 0.000 0.452 182 E N 0.032 120.231 120.200 -0.002 0.000 2.077 182 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 182 E C 1.962 178.591 176.600 0.049 0.000 0.989 182 E CA 0.959 57.377 56.400 0.030 0.000 0.800 182 E CB -0.084 29.628 29.700 0.020 0.000 0.746 182 E HN 0.254 nan 8.360 nan 0.000 0.452 183 A N 0.392 123.217 122.820 0.009 0.000 1.902 183 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 183 A C 1.918 179.569 177.584 0.112 0.000 1.181 183 A CA 1.310 53.368 52.037 0.034 0.000 0.623 183 A CB -0.870 18.123 19.000 -0.013 0.000 0.818 183 A HN 0.387 nan 8.150 nan 0.000 0.443 184 Y N 0.045 120.374 120.300 0.049 0.000 2.256 184 Y HA -0.061 4.487 4.550 -0.003 0.000 0.288 184 Y C 2.553 178.491 175.900 0.063 0.000 1.155 184 Y CA 0.549 58.690 58.100 0.067 0.000 1.203 184 Y CB -0.974 37.542 38.460 0.093 0.000 0.980 184 Y HN 0.325 nan 8.280 nan 0.000 0.530 185 G N -0.972 107.956 108.800 0.213 0.000 3.189 185 G HA2 0.153 4.112 3.960 -0.002 0.000 0.225 185 G HA3 0.153 4.112 3.960 -0.002 0.000 0.225 185 G C 0.357 175.350 174.900 0.155 0.000 1.159 185 G CA -0.315 44.879 45.100 0.157 0.000 0.763 185 G HN 0.112 nan 8.290 nan 0.000 0.549 186 L N 1.988 123.304 121.223 0.154 0.000 2.513 186 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 186 L C 0.331 177.411 176.870 0.350 0.000 1.187 186 L CA 0.017 54.985 54.840 0.214 0.000 0.895 186 L CB 0.689 42.853 42.059 0.175 0.000 1.147 186 L HN 0.058 nan 8.230 nan 0.000 0.483 187 M N 2.278 122.088 119.600 0.350 0.000 2.423 187 M HA 0.267 4.746 4.480 -0.002 0.000 0.335 187 M C 0.269 176.755 176.300 0.310 0.000 1.177 187 M CA -0.516 54.987 55.300 0.338 0.000 1.038 187 M CB 1.647 34.359 32.600 0.187 0.000 1.641 187 M HN 0.596 nan 8.290 nan 0.000 0.455 188 S N 1.408 117.200 115.700 0.153 0.000 2.576 188 S HA 0.519 4.988 4.470 -0.002 0.000 0.276 188 S C -0.099 174.429 174.600 -0.121 0.000 1.339 188 S CA -0.897 57.163 58.200 -0.233 0.000 1.039 188 S CB 0.494 63.498 63.200 -0.327 0.000 0.902 188 S HN 0.471 nan 8.310 nan 0.000 0.516 189 V N 2.282 122.091 119.914 -0.175 0.000 2.427 189 V HA 0.698 4.817 4.120 -0.002 0.000 0.286 189 V C 1.177 177.211 176.094 -0.101 0.000 1.034 189 V CA 0.166 62.407 62.300 -0.097 0.000 0.893 189 V CB 0.288 32.062 31.823 -0.082 0.000 0.982 189 V HN 1.483 nan 8.190 nan 0.000 0.452 190 G N 3.696 112.454 108.800 -0.070 0.000 2.132 190 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.228 190 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.228 190 G C -0.188 174.678 174.900 -0.055 0.000 1.000 190 G CA 0.086 45.148 45.100 -0.064 0.000 0.693 190 G HN 0.700 nan 8.290 nan 0.000 0.515 191 E N -0.702 119.469 120.200 -0.048 0.000 2.222 191 E HA 0.371 4.719 4.350 -0.002 0.000 0.267 191 E C 0.196 176.784 176.600 -0.021 0.000 0.884 191 E CA -0.958 55.423 56.400 -0.032 0.000 0.764 191 E CB 1.558 31.240 29.700 -0.029 0.000 1.169 191 E HN -0.026 nan 8.360 nan 0.000 0.413 192 D N 1.585 121.975 120.400 -0.017 0.000 2.264 192 D HA -0.107 4.532 4.640 -0.002 0.000 0.208 192 D C 0.172 176.472 176.300 -0.000 0.000 0.966 192 D CA 1.089 55.082 54.000 -0.013 0.000 0.864 192 D CB 0.388 41.180 40.800 -0.013 0.000 0.933 192 D HN 0.158 nan 8.370 nan 0.000 0.499 193 K N 1.338 121.742 120.400 0.006 0.000 2.385 193 K HA 0.230 4.548 4.320 -0.002 0.000 0.229 193 K C -2.715 173.902 176.600 0.029 0.000 1.089 193 K CA -1.745 54.553 56.287 0.019 0.000 1.060 193 K CB 0.943 33.456 32.500 0.022 0.000 1.698 193 K HN -0.095 nan 8.250 nan 0.000 0.469 194 P HA 0.031 nan 4.420 nan 0.000 0.271 194 P C -0.957 176.393 177.300 0.084 0.000 1.226 194 P CA 0.112 63.242 63.100 0.050 0.000 0.765 194 P CB 0.710 32.441 31.700 0.051 0.000 0.835 195 E N 1.268 121.540 120.200 0.119 0.000 2.277 195 E HA 0.540 4.889 4.350 -0.002 0.000 0.266 195 E C -0.693 176.079 176.600 0.288 0.000 0.901 195 E CA -1.007 55.495 56.400 0.170 0.000 0.782 195 E CB 1.453 31.245 29.700 0.153 0.000 1.228 195 E HN 0.329 nan 8.360 nan 0.000 0.424 196 S N 1.352 117.206 115.700 0.258 0.000 2.632 196 S HA 0.095 4.564 4.470 -0.002 0.000 0.267 196 S C 1.242 176.000 174.600 0.264 0.000 1.276 196 S CA -0.540 57.829 58.200 0.282 0.000 0.998 196 S CB 1.359 64.674 63.200 0.191 0.000 0.953 196 S HN 0.466 nan 8.310 nan 0.000 0.547 197 V N 1.395 121.333 119.914 0.040 0.000 2.282 197 V HA -0.206 3.913 4.120 -0.002 0.000 0.249 197 V C 2.007 178.088 176.094 -0.022 0.000 1.057 197 V CA 2.513 64.680 62.300 -0.223 0.000 1.032 197 V CB -1.381 30.269 31.823 -0.288 0.000 0.645 197 V HN 0.943 nan 8.190 nan 0.000 0.447 198 Y N 0.875 121.125 120.300 -0.083 0.000 2.128 198 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 198 Y C 2.500 178.310 175.900 -0.150 0.000 1.154 198 Y CA 2.274 60.203 58.100 -0.285 0.000 1.149 198 Y CB -0.316 37.826 38.460 -0.530 0.000 0.976 198 Y HN 0.305 nan 8.280 nan 0.000 0.505 199 D N -0.763 119.688 120.400 0.085 0.000 2.097 199 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 199 D C 2.217 178.523 176.300 0.010 0.000 0.989 199 D CA 1.734 55.771 54.000 0.061 0.000 0.827 199 D CB -0.152 40.724 40.800 0.128 0.000 0.966 199 D HN 0.406 nan 8.370 nan 0.000 0.456 200 S N 0.084 115.837 115.700 0.088 0.000 2.359 200 S HA -0.122 4.347 4.470 -0.002 0.000 0.224 200 S C 2.262 176.885 174.600 0.039 0.000 1.035 200 S CA 0.692 58.975 58.200 0.138 0.000 1.018 200 S CB -0.358 63.049 63.200 0.345 0.000 0.876 200 S HN 0.311 nan 8.310 nan 0.000 0.448 201 L N 0.938 122.109 121.223 -0.087 0.000 2.083 201 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 201 L C 2.712 179.474 176.870 -0.180 0.000 1.083 201 L CA 0.973 55.719 54.840 -0.156 0.000 0.752 201 L CB -0.414 41.455 42.059 -0.316 0.000 0.899 201 L HN 0.174 nan 8.230 nan 0.000 0.433 202 K N 0.267 120.473 120.400 -0.323 0.000 2.057 202 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 202 K C 1.871 178.404 176.600 -0.111 0.000 1.050 202 K CA 1.029 57.144 56.287 -0.288 0.000 0.935 202 K CB -0.319 31.963 32.500 -0.364 0.000 0.715 202 K HN 0.279 nan 8.250 nan 0.000 0.439 203 N N 1.364 120.033 118.700 -0.052 0.000 2.094 203 N HA -0.187 4.551 4.740 -0.002 0.000 0.191 203 N C 1.757 177.286 175.510 0.031 0.000 1.023 203 N CA 1.617 54.671 53.050 0.007 0.000 0.857 203 N CB -0.191 38.321 38.487 0.042 0.000 1.013 203 N HN 0.468 nan 8.380 nan 0.000 0.426 204 I N -4.062 116.546 120.570 0.064 0.000 3.883 204 I HA 0.361 4.530 4.170 -0.002 0.000 0.326 204 I C 0.740 176.917 176.117 0.100 0.000 1.283 204 I CA 0.155 61.535 61.300 0.134 0.000 1.161 204 I CB -0.139 38.000 38.000 0.231 0.000 1.012 204 I HN 0.000 nan 8.210 nan 0.000 0.421 205 G N 1.636 110.420 108.800 -0.026 0.000 2.256 205 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.272 205 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.272 205 G C -0.223 174.456 174.900 -0.370 0.000 1.076 205 G CA 0.328 45.318 45.100 -0.183 0.000 0.882 205 G HN 0.637 nan 8.290 nan 0.000 0.497 206 Y N -1.071 119.185 120.300 -0.073 0.000 2.715 206 Y HA 0.456 5.005 4.550 -0.002 0.000 0.255 206 Y C 1.223 177.063 175.900 -0.100 0.000 1.139 206 Y CA -0.746 57.316 58.100 -0.063 0.000 1.151 206 Y CB 0.633 39.068 38.460 -0.042 0.000 1.201 206 Y HN 0.302 nan 8.280 nan 0.000 0.556 207 I N 1.293 121.829 120.570 -0.056 0.000 2.294 207 I HA 0.251 4.420 4.170 -0.002 0.000 0.295 207 I C 1.071 177.197 176.117 0.015 0.000 1.098 207 I CA 0.084 61.359 61.300 -0.043 0.000 1.277 207 I CB 0.217 38.111 38.000 -0.177 0.000 1.434 207 I HN 0.249 nan 8.210 nan 0.000 0.498 208 G N 3.407 112.253 108.800 0.077 0.000 2.547 208 G HA2 0.220 4.179 3.960 -0.002 0.000 0.291 208 G HA3 0.220 4.179 3.960 -0.002 0.000 0.291 208 G C 0.045 174.997 174.900 0.088 0.000 1.211 208 G CA -0.377 44.771 45.100 0.080 0.000 0.950 208 G HN 0.622 nan 8.290 nan 0.000 0.504 209 D N -1.218 119.225 120.400 0.072 0.000 2.301 209 D HA 0.077 4.716 4.640 -0.002 0.000 0.206 209 D C 1.692 178.033 176.300 0.069 0.000 0.979 209 D CA 0.750 54.789 54.000 0.065 0.000 0.874 209 D CB 0.109 40.935 40.800 0.043 0.000 0.968 209 D HN 0.482 nan 8.370 nan 0.000 0.510 210 T N 0.355 114.956 114.554 0.078 0.000 2.907 210 T HA 0.315 4.663 4.350 -0.002 0.000 0.298 210 T C -2.687 172.063 174.700 0.084 0.000 1.017 210 T CA -1.926 60.213 62.100 0.065 0.000 1.118 210 T CB 1.244 70.141 68.868 0.048 0.000 0.948 210 T HN -0.268 nan 8.240 nan 0.000 0.531 211 P HA 0.302 nan 4.420 nan 0.000 0.271 211 P C -0.741 176.626 177.300 0.111 0.000 1.216 211 P CA -0.442 62.695 63.100 0.062 0.000 0.776 211 P CB 0.383 32.092 31.700 0.015 0.000 0.881 212 A N 1.915 124.816 122.820 0.135 0.000 3.091 212 A HA 0.444 4.763 4.320 -0.002 0.000 0.264 212 A C 0.267 177.969 177.584 0.196 0.000 1.673 212 A CA 0.259 52.441 52.037 0.242 0.000 1.362 212 A CB -1.008 18.117 19.000 0.208 0.000 1.137 212 A HN 0.394 nan 8.150 nan 0.000 0.617 213 S N 0.079 115.835 115.700 0.093 0.000 2.566 213 S HA 0.387 4.856 4.470 -0.002 0.000 0.273 213 S C 0.377 174.607 174.600 -0.616 0.000 1.157 213 S CA -0.505 57.614 58.200 -0.136 0.000 0.938 213 S CB 0.494 63.689 63.200 -0.008 0.000 1.087 213 S HN 0.936 nan 8.310 nan 0.000 0.474 214 Y N 3.930 123.433 120.300 -1.328 0.000 2.569 214 Y HA 0.214 4.764 4.550 -0.000 0.000 0.293 214 Y C 1.370 176.865 175.900 -0.675 0.000 1.144 214 Y CA 1.215 58.373 58.100 -1.570 0.000 1.321 214 Y CB -0.270 36.871 38.460 -2.198 0.000 0.982 214 Y HN 0.585 nan 8.280 nan 0.000 0.558 215 K N 0.162 119.896 120.400 -1.108 0.000 2.314 215 K HA -0.014 4.305 4.320 -0.002 0.000 0.198 215 K C 1.586 177.992 176.600 -0.324 0.000 1.045 215 K CA 1.054 56.917 56.287 -0.706 0.000 0.988 215 K CB 0.160 32.236 32.500 -0.707 0.000 0.783 215 K HN 0.428 nan 8.250 nan 0.000 0.484 216 E N 0.073 120.122 120.200 -0.251 0.000 2.256 216 E HA -0.021 4.328 4.350 -0.002 0.000 0.198 216 E C 0.193 176.751 176.600 -0.071 0.000 0.908 216 E CA 0.403 56.729 56.400 -0.123 0.000 0.915 216 E CB -0.053 29.594 29.700 -0.088 0.000 0.890 216 E HN 0.023 nan 8.360 nan 0.000 0.484 217 N N 2.128 120.799 118.700 -0.049 0.000 2.936 217 N HA 0.074 4.813 4.740 -0.002 0.000 0.243 217 N C -1.109 174.487 175.510 0.142 0.000 1.149 217 N CA 0.017 53.058 53.050 -0.015 0.000 0.914 217 N CB 0.381 38.819 38.487 -0.081 0.000 1.179 217 N HN -0.033 nan 8.380 nan 0.000 0.502 218 E N 1.698 121.964 120.200 0.110 0.000 2.313 218 E HA 0.380 4.729 4.350 -0.002 0.000 0.272 218 E C 0.098 176.865 176.600 0.278 0.000 1.038 218 E CA -0.532 56.001 56.400 0.221 0.000 0.863 218 E CB 1.587 31.358 29.700 0.119 0.000 1.060 218 E HN 0.577 nan 8.360 nan 0.000 0.402 219 I N -1.746 119.065 120.570 0.403 0.000 3.002 219 I HA 0.400 4.569 4.170 -0.002 0.000 0.310 219 I C -0.081 176.208 176.117 0.286 0.000 1.087 219 I CA -0.707 60.792 61.300 0.332 0.000 1.017 219 I CB 2.172 40.389 38.000 0.361 0.000 1.226 219 I HN 0.359 nan 8.210 nan 0.000 0.443 220 D N 2.074 122.622 120.400 0.247 0.000 2.277 220 D HA 0.452 5.091 4.640 -0.002 0.000 0.209 220 D C 0.310 176.712 176.300 0.169 0.000 0.970 220 D CA 0.898 55.033 54.000 0.224 0.000 0.874 220 D CB 0.614 41.567 40.800 0.255 0.000 0.982 220 D HN 0.845 nan 8.370 nan 0.000 0.504 221 A N -1.106 121.774 122.820 0.100 0.000 2.566 221 A HA 0.462 4.781 4.320 -0.002 0.000 0.290 221 A C -1.755 175.805 177.584 -0.040 0.000 1.071 221 A CA -0.678 51.272 52.037 -0.145 0.000 0.658 221 A CB 1.070 19.683 19.000 -0.645 0.000 1.285 221 A HN 0.224 nan 8.150 nan 0.000 0.427 222 H N 0.563 119.427 119.070 -0.343 0.000 3.108 222 H HA 0.550 5.105 4.556 -0.002 0.000 0.329 222 H C -2.066 173.029 175.328 -0.388 0.000 0.978 222 H CA -0.232 55.703 56.048 -0.188 0.000 1.413 222 H CB 0.651 30.384 29.762 -0.048 0.000 1.670 222 H HN 0.453 nan 8.280 nan 0.000 0.512 223 F N 2.731 122.418 119.950 -0.437 0.000 2.421 223 F HA 0.296 4.822 4.527 -0.002 0.000 0.337 223 F C 0.481 176.001 175.800 -0.466 0.000 1.105 223 F CA -0.529 57.240 58.000 -0.385 0.000 1.049 223 F CB 1.744 40.601 39.000 -0.239 0.000 1.139 223 F HN 0.473 nan 8.300 nan 0.000 0.479 224 E N 3.470 123.564 120.200 -0.177 0.000 2.216 224 E HA 0.389 4.738 4.350 -0.002 0.000 0.260 224 E C -1.757 174.837 176.600 -0.011 0.000 0.880 224 E CA -1.032 55.309 56.400 -0.099 0.000 0.765 224 E CB 1.648 31.328 29.700 -0.033 0.000 1.174 224 E HN 0.552 nan 8.360 nan 0.000 0.417 225 L N 5.193 126.437 121.223 0.035 0.000 2.305 225 L HA 0.421 4.760 4.340 -0.002 0.000 0.281 225 L C -1.137 175.817 176.870 0.139 0.000 1.085 225 L CA 0.085 54.968 54.840 0.073 0.000 0.813 225 L CB 0.918 43.008 42.059 0.050 0.000 1.157 225 L HN 0.624 nan 8.230 nan 0.000 0.436 226 H N 4.323 123.449 119.070 0.093 0.000 3.064 226 H HA 0.374 4.928 4.556 -0.002 0.000 0.352 226 H C -0.882 174.468 175.328 0.036 0.000 1.260 226 H CA -0.592 55.507 56.048 0.085 0.000 1.160 226 H CB 1.865 31.684 29.762 0.096 0.000 1.879 226 H HN 0.747 nan 8.280 nan 0.000 0.544 227 I N -0.145 120.377 120.570 -0.081 0.000 2.754 227 I HA 0.102 4.271 4.170 -0.002 0.000 0.285 227 I C 1.463 177.379 176.117 -0.336 0.000 1.166 227 I CA -0.036 61.186 61.300 -0.131 0.000 1.417 227 I CB 0.834 38.745 38.000 -0.148 0.000 1.382 227 I HN 0.671 nan 8.210 nan 0.000 0.588 228 E N 3.120 122.977 120.200 -0.572 0.000 2.110 228 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 228 E C 0.774 177.014 176.600 -0.599 0.000 0.988 228 E CA 1.888 57.690 56.400 -0.998 0.000 0.804 228 E CB 0.054 29.460 29.700 -0.491 0.000 0.745 228 E HN 0.915 nan 8.360 nan 0.000 0.458 229 Q N -2.215 117.407 119.800 -0.297 0.000 2.282 229 Q HA -0.192 4.147 4.340 -0.002 0.000 0.182 229 Q C 0.256 176.157 176.000 -0.166 0.000 0.609 229 Q CA 0.853 56.549 55.803 -0.178 0.000 1.397 229 Q CB -1.605 27.044 28.738 -0.148 0.000 1.458 229 Q HN 0.386 nan 8.270 nan 0.000 0.852 230 G N -0.361 108.325 108.800 -0.188 0.000 2.788 230 G HA2 0.571 4.529 3.960 -0.002 0.000 0.293 230 G HA3 0.571 4.529 3.960 -0.002 0.000 0.293 230 G C -2.510 172.317 174.900 -0.122 0.000 1.305 230 G CA -0.655 44.360 45.100 -0.142 0.000 1.005 230 G HN -0.089 nan 8.290 nan 0.000 0.496 231 P HA 0.156 nan 4.420 nan 0.000 0.257 231 P C 1.634 178.888 177.300 -0.078 0.000 1.241 231 P CA -0.039 63.014 63.100 -0.079 0.000 0.816 231 P CB 0.489 32.151 31.700 -0.063 0.000 1.150 232 I N 0.056 120.570 120.570 -0.095 0.000 2.127 232 I HA -0.261 3.908 4.170 -0.002 0.000 0.241 232 I C 2.521 178.598 176.117 -0.066 0.000 1.075 232 I CA 1.555 62.802 61.300 -0.088 0.000 1.334 232 I CB -0.745 37.181 38.000 -0.123 0.000 1.040 232 I HN -0.138 nan 8.210 nan 0.000 0.405 233 L N 0.025 121.209 121.223 -0.065 0.000 2.056 233 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 233 L C 2.641 179.477 176.870 -0.056 0.000 1.078 233 L CA 1.345 56.152 54.840 -0.056 0.000 0.749 233 L CB -0.656 41.369 42.059 -0.056 0.000 0.901 233 L HN 0.338 nan 8.230 nan 0.000 0.433 234 E N 0.395 120.560 120.200 -0.058 0.000 2.072 234 E HA -0.239 4.110 4.350 -0.002 0.000 0.191 234 E C 1.576 178.155 176.600 -0.035 0.000 0.985 234 E CA 1.412 57.785 56.400 -0.045 0.000 0.801 234 E CB 0.126 29.801 29.700 -0.042 0.000 0.750 234 E HN 0.424 nan 8.360 nan 0.000 0.452 235 D N 0.549 120.926 120.400 -0.038 0.000 2.178 235 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 235 D C 0.978 177.263 176.300 -0.025 0.000 0.980 235 D CA 0.995 54.977 54.000 -0.031 0.000 0.842 235 D CB -0.023 40.757 40.800 -0.035 0.000 0.948 235 D HN 0.338 nan 8.370 nan 0.000 0.472 236 E N -0.119 120.065 120.200 -0.028 0.000 2.465 236 E HA 0.093 4.442 4.350 -0.002 0.000 0.195 236 E C -0.522 176.068 176.600 -0.017 0.000 1.028 236 E CA -0.233 56.155 56.400 -0.020 0.000 0.899 236 E CB -0.104 29.583 29.700 -0.022 0.000 1.032 236 E HN 0.244 nan 8.360 nan 0.000 0.468 237 N N 2.279 120.967 118.700 -0.021 0.000 2.714 237 N HA -0.166 4.573 4.740 -0.002 0.000 0.252 237 N C -0.886 174.608 175.510 -0.026 0.000 1.014 237 N CA 0.631 53.670 53.050 -0.019 0.000 0.735 237 N CB -0.399 38.085 38.487 -0.006 0.000 0.924 237 N HN 0.057 nan 8.380 nan 0.000 0.540 238 K N -0.087 120.287 120.400 -0.043 0.000 2.118 238 K HA 0.602 4.921 4.320 -0.002 0.000 0.254 238 K C 0.924 177.458 176.600 -0.110 0.000 0.961 238 K CA -0.104 56.144 56.287 -0.066 0.000 0.876 238 K CB 1.621 34.084 32.500 -0.061 0.000 1.077 238 K HN 0.124 nan 8.250 nan 0.000 0.440 239 A N 1.897 124.607 122.820 -0.185 0.000 1.997 239 A HA 0.189 4.508 4.320 -0.002 0.000 0.212 239 A C 0.467 177.843 177.584 -0.348 0.000 1.178 239 A CA 0.795 52.657 52.037 -0.291 0.000 0.698 239 A CB 0.206 18.930 19.000 -0.461 0.000 0.842 239 A HN 0.552 nan 8.150 nan 0.000 0.458 240 I N -1.418 118.946 120.570 -0.344 0.000 2.686 240 I HA 0.549 4.718 4.170 -0.002 0.000 0.295 240 I C 0.087 176.110 176.117 -0.156 0.000 1.114 240 I CA -0.231 60.901 61.300 -0.280 0.000 1.038 240 I CB 2.224 39.976 38.000 -0.414 0.000 1.238 240 I HN 0.090 nan 8.210 nan 0.000 0.420 241 G N 6.274 115.038 108.800 -0.061 0.000 2.417 241 G HA2 0.668 4.627 3.960 -0.002 0.000 0.320 241 G HA3 0.668 4.627 3.960 -0.002 0.000 0.320 241 G C -0.686 174.156 174.900 -0.096 0.000 1.204 241 G CA -0.433 44.651 45.100 -0.027 0.000 0.923 241 G HN 0.483 nan 8.290 nan 0.000 0.466 242 I N 2.726 123.232 120.570 -0.106 0.000 2.291 242 I HA 0.123 4.292 4.170 -0.002 0.000 0.292 242 I C -0.026 176.035 176.117 -0.094 0.000 1.064 242 I CA -0.630 60.607 61.300 -0.104 0.000 1.269 242 I CB 1.407 39.364 38.000 -0.072 0.000 1.418 242 I HN 0.006 nan 8.210 nan 0.000 0.485 243 V N 5.713 125.526 119.914 -0.169 0.000 2.455 243 V HA 0.082 4.201 4.120 -0.002 0.000 0.273 243 V C 1.296 177.485 176.094 0.158 0.000 1.045 243 V CA -0.061 62.156 62.300 -0.138 0.000 0.976 243 V CB 0.940 32.520 31.823 -0.404 0.000 0.993 243 V HN 0.906 nan 8.190 nan 0.000 0.475 244 T N 0.763 115.427 114.554 0.184 0.000 3.037 244 T HA 0.480 4.829 4.350 -0.002 0.000 0.252 244 T C 0.742 175.501 174.700 0.097 0.000 1.073 244 T CA 0.487 62.707 62.100 0.200 0.000 1.091 244 T CB 0.584 69.528 68.868 0.127 0.000 0.935 244 T HN 1.065 nan 8.240 nan 0.000 0.488 245 G N -0.036 108.735 108.800 -0.048 0.000 2.441 245 G HA2 0.510 4.468 3.960 -0.002 0.000 0.294 245 G HA3 0.510 4.468 3.960 -0.002 0.000 0.294 245 G C -2.240 172.505 174.900 -0.258 0.000 1.393 245 G CA -0.531 44.296 45.100 -0.455 0.000 0.796 245 G HN 0.267 nan 8.290 nan 0.000 0.494 246 V N 0.747 120.485 119.914 -0.294 0.000 2.709 246 V HA 0.513 4.632 4.120 -0.002 0.000 0.308 246 V C 0.268 176.336 176.094 -0.043 0.000 1.062 246 V CA -0.838 61.438 62.300 -0.040 0.000 0.901 246 V CB 1.571 33.379 31.823 -0.025 0.000 1.003 246 V HN 1.129 nan 8.190 nan 0.000 0.425 247 Q N 3.544 123.378 119.800 0.057 0.000 2.443 247 Q HA 0.663 5.001 4.340 -0.002 0.000 0.232 247 Q C 0.057 176.098 176.000 0.068 0.000 1.026 247 Q CA -0.209 55.575 55.803 -0.032 0.000 0.924 247 Q CB 1.012 29.742 28.738 -0.014 0.000 1.256 247 Q HN 0.904 nan 8.270 nan 0.000 0.519 248 A N 1.858 124.697 122.820 0.032 0.000 2.340 248 A HA 0.528 4.847 4.320 -0.002 0.000 0.268 248 A C -0.981 176.728 177.584 0.209 0.000 1.100 248 A CA -0.384 51.682 52.037 0.048 0.000 0.803 248 A CB -0.052 18.941 19.000 -0.010 0.000 1.043 248 A HN 0.760 nan 8.150 nan 0.000 0.488 249 Y N -0.569 119.736 120.300 0.009 0.000 2.655 249 Y HA 0.747 5.296 4.550 -0.002 0.000 0.336 249 Y C -0.914 175.022 175.900 0.060 0.000 1.154 249 Y CA -1.321 56.824 58.100 0.075 0.000 1.055 249 Y CB 1.411 39.926 38.460 0.091 0.000 1.295 249 Y HN 0.675 nan 8.280 nan 0.000 0.465 250 N N 0.580 119.480 118.700 0.333 0.000 2.406 250 N HA 0.429 5.168 4.740 -0.002 0.000 0.283 250 N C -2.521 173.338 175.510 0.582 0.000 1.074 250 N CA -0.422 52.787 53.050 0.265 0.000 0.916 250 N CB 1.337 39.964 38.487 0.233 0.000 1.639 250 N HN 0.636 nan 8.380 nan 0.000 0.485 251 W N 2.269 123.676 121.300 0.178 0.000 2.475 251 W HA 0.530 5.189 4.660 -0.002 0.000 0.317 251 W C -0.307 176.299 176.519 0.145 0.000 1.046 251 W CA -0.522 56.925 57.345 0.170 0.000 1.215 251 W CB 1.279 30.827 29.460 0.146 0.000 1.335 251 W HN 0.428 nan 8.180 nan 0.000 0.471 252 Q N 1.716 121.724 119.800 0.346 0.000 2.413 252 Q HA 0.454 4.793 4.340 -0.002 0.000 0.276 252 Q C -0.806 175.272 176.000 0.131 0.000 1.099 252 Q CA -1.110 54.835 55.803 0.238 0.000 0.814 252 Q CB 3.648 32.550 28.738 0.273 0.000 1.379 252 Q HN 0.270 nan 8.270 nan 0.000 0.436 253 K N 1.741 122.186 120.400 0.075 0.000 2.358 253 K HA 0.478 4.797 4.320 -0.002 0.000 0.260 253 K C -1.468 175.081 176.600 -0.085 0.000 0.956 253 K CA -0.431 55.839 56.287 -0.029 0.000 0.834 253 K CB 1.414 33.911 32.500 -0.004 0.000 1.102 253 K HN 0.372 nan 8.250 nan 0.000 0.431 254 V N 3.271 122.993 119.914 -0.319 0.000 2.472 254 V HA 0.352 4.471 4.120 -0.002 0.000 0.290 254 V C -0.343 175.533 176.094 -0.363 0.000 1.037 254 V CA -0.481 61.602 62.300 -0.362 0.000 0.908 254 V CB 1.826 33.218 31.823 -0.718 0.000 0.985 254 V HN 0.823 nan 8.190 nan 0.000 0.454 255 T N 4.106 118.589 114.554 -0.118 0.000 2.812 255 T HA 0.551 4.900 4.350 -0.002 0.000 0.282 255 T C -0.484 174.168 174.700 -0.080 0.000 0.990 255 T CA -0.423 61.600 62.100 -0.129 0.000 0.960 255 T CB 1.599 70.400 68.868 -0.112 0.000 0.948 255 T HN 0.315 nan 8.240 nan 0.000 0.438 256 V N 3.947 123.787 119.914 -0.123 0.000 2.398 256 V HA 0.349 4.468 4.120 -0.002 0.000 0.286 256 V C -0.558 175.431 176.094 -0.175 0.000 1.026 256 V CA -0.842 61.446 62.300 -0.021 0.000 0.868 256 V CB 0.787 32.641 31.823 0.052 0.000 0.982 256 V HN 0.881 nan 8.190 nan 0.000 0.443 257 H N 2.796 121.922 119.070 0.093 0.000 2.541 257 H HA 0.681 5.235 4.556 -0.002 0.000 0.316 257 H C 0.557 175.923 175.328 0.063 0.000 1.043 257 H CA 0.430 56.519 56.048 0.069 0.000 1.232 257 H CB 1.646 31.442 29.762 0.058 0.000 1.406 257 H HN 0.851 nan 8.280 nan 0.000 0.469 258 G N 1.493 110.374 108.800 0.135 0.000 3.135 258 G HA2 0.512 4.471 3.960 -0.002 0.000 0.159 258 G HA3 0.512 4.471 3.960 -0.002 0.000 0.159 258 G C -1.117 173.836 174.900 0.088 0.000 1.244 258 G CA -0.575 44.584 45.100 0.098 0.000 0.965 258 G HN 0.455 nan 8.290 nan 0.000 0.599 259 V N 0.510 120.461 119.914 0.061 0.000 2.525 259 V HA 0.620 4.739 4.120 -0.002 0.000 0.299 259 V C 0.627 176.741 176.094 0.034 0.000 1.034 259 V CA -0.464 61.865 62.300 0.049 0.000 0.863 259 V CB 1.228 33.075 31.823 0.041 0.000 0.999 259 V HN 0.971 nan 8.190 nan 0.000 0.423 260 G N 3.241 112.060 108.800 0.031 0.000 2.378 260 G HA2 0.631 4.590 3.960 -0.002 0.000 0.255 260 G HA3 0.631 4.590 3.960 -0.002 0.000 0.255 260 G C -0.138 174.769 174.900 0.010 0.000 1.270 260 G CA 0.659 45.769 45.100 0.016 0.000 0.876 260 G HN 1.310 nan 8.290 nan 0.000 0.521 261 A N 2.078 124.897 122.820 -0.002 0.000 2.599 261 A HA 0.586 4.905 4.320 -0.002 0.000 0.290 261 A C -0.708 176.879 177.584 0.005 0.000 1.101 261 A CA -0.787 51.256 52.037 0.011 0.000 0.674 261 A CB 0.878 19.886 19.000 0.013 0.000 1.277 261 A HN 0.836 nan 8.150 nan 0.000 0.419 262 H N 1.150 120.193 119.070 -0.045 0.000 2.929 262 H HA 0.327 4.882 4.556 -0.002 0.000 0.317 262 H C 1.355 176.633 175.328 -0.082 0.000 1.031 262 H CA 0.900 56.915 56.048 -0.055 0.000 1.466 262 H CB 1.478 31.210 29.762 -0.049 0.000 1.482 262 H HN 0.756 nan 8.280 nan 0.000 0.561 263 A N 3.763 126.607 122.820 0.040 0.000 2.119 263 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 263 A C 2.161 179.783 177.584 0.063 0.000 1.153 263 A CA 1.191 53.232 52.037 0.007 0.000 0.692 263 A CB -0.120 18.840 19.000 -0.066 0.000 0.799 263 A HN 0.771 nan 8.150 nan 0.000 0.458 264 G N -1.561 107.427 108.800 0.312 0.000 2.833 264 G HA2 0.166 4.125 3.960 -0.002 0.000 0.210 264 G HA3 0.166 4.125 3.960 -0.002 0.000 0.210 264 G C 1.222 176.063 174.900 -0.099 0.000 1.139 264 G CA 1.274 46.415 45.100 0.069 0.000 0.771 264 G HN 0.631 nan 8.290 nan 0.000 0.535 265 T N -2.660 111.807 114.554 -0.145 0.000 3.004 265 T HA 0.193 4.542 4.350 -0.002 0.000 0.266 265 T C 0.588 175.211 174.700 -0.128 0.000 0.986 265 T CA 0.002 61.989 62.100 -0.189 0.000 0.902 265 T CB 0.558 69.249 68.868 -0.296 0.000 1.118 265 T HN -0.062 nan 8.240 nan 0.000 0.522 266 T N 5.697 120.184 114.554 -0.112 0.000 2.727 266 T HA 0.451 4.800 4.350 -0.002 0.000 0.298 266 T C -2.522 172.055 174.700 -0.205 0.000 0.942 266 T CA -1.111 60.919 62.100 -0.116 0.000 0.997 266 T CB 1.204 70.022 68.868 -0.083 0.000 0.917 266 T HN 0.239 nan 8.240 nan 0.000 0.487 267 P HA 0.141 nan 4.420 nan 0.000 0.274 267 P C 0.292 177.492 177.300 -0.166 0.000 1.246 267 P CA -0.658 62.329 63.100 -0.188 0.000 0.795 267 P CB 1.023 32.693 31.700 -0.049 0.000 1.006 268 W N 1.358 122.662 121.300 0.007 0.000 2.304 268 W HA -0.223 4.436 4.660 -0.002 0.000 0.315 268 W C 2.666 179.190 176.519 0.008 0.000 1.233 268 W CA 1.701 59.050 57.345 0.007 0.000 1.261 268 W CB -0.945 28.517 29.460 0.004 0.000 1.150 268 W HN 0.438 nan 8.180 nan 0.000 0.494 269 R N 0.634 121.268 120.500 0.223 0.000 2.293 269 R HA -0.082 4.257 4.340 -0.002 0.000 0.219 269 R C 1.242 177.594 176.300 0.087 0.000 1.091 269 R CA 1.471 57.652 56.100 0.136 0.000 1.004 269 R CB -0.741 29.620 30.300 0.101 0.000 0.865 269 R HN 0.308 nan 8.270 nan 0.000 0.469 270 L N 0.160 121.421 121.223 0.063 0.000 2.858 270 L HA 0.306 4.644 4.340 -0.002 0.000 0.251 270 L C 0.351 177.241 176.870 0.033 0.000 1.149 270 L CA -0.499 54.363 54.840 0.037 0.000 0.955 270 L CB 0.270 42.337 42.059 0.014 0.000 1.289 270 L HN 0.030 nan 8.230 nan 0.000 0.542 271 R N 1.784 122.309 120.500 0.042 0.000 2.543 271 R HA 0.183 4.522 4.340 -0.002 0.000 0.277 271 R C -0.190 176.147 176.300 0.060 0.000 1.074 271 R CA 0.216 56.337 56.100 0.035 0.000 1.076 271 R CB 0.547 30.867 30.300 0.032 0.000 0.993 271 R HN 0.010 nan 8.270 nan 0.000 0.459 272 K N 2.392 122.821 120.400 0.048 0.000 2.679 272 K HA 0.085 4.403 4.320 -0.002 0.000 0.188 272 K C -1.048 175.583 176.600 0.050 0.000 1.055 272 K CA -0.458 55.863 56.287 0.057 0.000 1.006 272 K CB 0.925 33.460 32.500 0.058 0.000 1.317 272 K HN 0.422 nan 8.250 nan 0.000 0.584 273 D N 1.531 121.963 120.400 0.054 0.000 2.352 273 D HA 0.158 4.797 4.640 -0.002 0.000 0.245 273 D C 0.876 177.197 176.300 0.035 0.000 1.224 273 D CA -0.101 53.924 54.000 0.041 0.000 0.879 273 D CB 1.432 42.266 40.800 0.055 0.000 1.057 273 D HN 0.516 nan 8.370 nan 0.000 0.491 274 A N 4.113 126.950 122.820 0.028 0.000 2.014 274 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 274 A C 1.806 179.396 177.584 0.010 0.000 1.163 274 A CA 0.597 52.648 52.037 0.023 0.000 0.652 274 A CB -0.158 18.852 19.000 0.017 0.000 0.808 274 A HN 0.560 nan 8.150 nan 0.000 0.449 275 L N -1.024 120.200 121.223 0.002 0.000 2.162 275 L HA 0.073 4.412 4.340 -0.002 0.000 0.205 275 L C 2.125 178.973 176.870 -0.035 0.000 1.086 275 L CA 1.402 56.231 54.840 -0.018 0.000 0.778 275 L CB -0.645 41.403 42.059 -0.019 0.000 0.928 275 L HN 0.328 nan 8.230 nan 0.000 0.446 276 L N -0.750 120.468 121.223 -0.008 0.000 2.012 276 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 276 L C 2.494 179.344 176.870 -0.034 0.000 1.073 276 L CA 2.265 57.102 54.840 -0.004 0.000 0.748 276 L CB -0.700 41.387 42.059 0.048 0.000 0.891 276 L HN 0.399 nan 8.230 nan 0.000 0.431 277 M N -0.836 118.748 119.600 -0.026 0.000 2.073 277 M HA -0.226 4.253 4.480 -0.002 0.000 0.258 277 M C 2.350 178.574 176.300 -0.127 0.000 1.070 277 M CA 2.269 57.537 55.300 -0.053 0.000 1.103 277 M CB -0.654 31.933 32.600 -0.022 0.000 1.321 277 M HN 0.316 nan 8.290 nan 0.000 0.405 278 S N -0.258 115.361 115.700 -0.134 0.000 2.368 278 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 278 S C 1.956 176.309 174.600 -0.411 0.000 1.030 278 S CA 1.471 59.492 58.200 -0.298 0.000 0.999 278 S CB -0.544 62.521 63.200 -0.226 0.000 0.844 278 S HN 0.599 nan 8.310 nan 0.000 0.459 279 S N 1.608 117.162 115.700 -0.243 0.000 2.365 279 S HA -0.160 4.308 4.470 -0.002 0.000 0.225 279 S C 1.857 176.356 174.600 -0.168 0.000 1.039 279 S CA 1.353 59.439 58.200 -0.190 0.000 1.033 279 S CB -0.272 62.862 63.200 -0.109 0.000 0.887 279 S HN 0.493 nan 8.310 nan 0.000 0.447 280 K N 0.481 120.798 120.400 -0.138 0.000 2.097 280 K HA 0.029 4.348 4.320 -0.002 0.000 0.206 280 K C 2.204 178.734 176.600 -0.116 0.000 1.049 280 K CA 1.194 57.421 56.287 -0.100 0.000 0.933 280 K CB -0.217 32.242 32.500 -0.068 0.000 0.717 280 K HN 0.339 nan 8.250 nan 0.000 0.442 281 M N 0.270 119.736 119.600 -0.223 0.000 2.132 281 M HA -0.135 4.343 4.480 -0.002 0.000 0.263 281 M C 2.110 178.305 176.300 -0.175 0.000 1.065 281 M CA 1.524 56.652 55.300 -0.287 0.000 1.122 281 M CB -0.222 31.962 32.600 -0.693 0.000 1.365 281 M HN 0.093 nan 8.290 nan 0.000 0.411 282 I N -0.538 119.856 120.570 -0.292 0.000 2.226 282 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 282 I C 2.239 178.319 176.117 -0.061 0.000 1.100 282 I CA 1.042 62.250 61.300 -0.154 0.000 1.374 282 I CB -0.315 37.566 38.000 -0.199 0.000 1.057 282 I HN 0.067 nan 8.210 nan 0.000 0.413 283 V N 0.891 120.765 119.914 -0.066 0.000 2.295 283 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 283 V C 2.667 178.746 176.094 -0.025 0.000 1.049 283 V CA 2.056 64.339 62.300 -0.028 0.000 1.024 283 V CB -1.072 30.732 31.823 -0.031 0.000 0.648 283 V HN 0.503 nan 8.190 nan 0.000 0.447 284 A N -0.064 122.749 122.820 -0.012 0.000 1.898 284 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 284 A C 2.416 179.996 177.584 -0.006 0.000 1.181 284 A CA 1.901 53.953 52.037 0.025 0.000 0.620 284 A CB -0.759 18.298 19.000 0.094 0.000 0.819 284 A HN 0.562 nan 8.150 nan 0.000 0.442 285 A N -0.862 121.908 122.820 -0.084 0.000 1.933 285 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 285 A C 2.451 179.805 177.584 -0.384 0.000 1.175 285 A CA 2.112 53.957 52.037 -0.319 0.000 0.628 285 A CB -0.909 17.567 19.000 -0.873 0.000 0.814 285 A HN 0.504 nan 8.150 nan 0.000 0.444 286 S N -0.808 114.722 115.700 -0.284 0.000 2.348 286 S HA -0.218 4.251 4.470 -0.002 0.000 0.221 286 S C 2.008 176.660 174.600 0.088 0.000 1.033 286 S CA 1.815 60.054 58.200 0.065 0.000 1.010 286 S CB -0.302 62.982 63.200 0.139 0.000 0.891 286 S HN 0.672 nan 8.310 nan 0.000 0.442 287 E N 0.144 120.369 120.200 0.042 0.000 2.110 287 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 287 E C 1.930 178.566 176.600 0.061 0.000 0.988 287 E CA 1.322 57.749 56.400 0.045 0.000 0.804 287 E CB -0.175 29.537 29.700 0.020 0.000 0.745 287 E HN 0.585 nan 8.360 nan 0.000 0.458 288 I N 0.418 121.032 120.570 0.073 0.000 2.179 288 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 288 I C 2.445 178.700 176.117 0.230 0.000 1.088 288 I CA 1.049 62.421 61.300 0.121 0.000 1.357 288 I CB -0.320 37.727 38.000 0.078 0.000 1.051 288 I HN 0.172 nan 8.210 nan 0.000 0.409 289 A N -0.029 122.966 122.820 0.292 0.000 1.883 289 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 289 A C 2.279 180.024 177.584 0.268 0.000 1.186 289 A CA 1.706 53.965 52.037 0.369 0.000 0.624 289 A CB -0.717 18.566 19.000 0.473 0.000 0.822 289 A HN 0.462 nan 8.150 nan 0.000 0.444 290 Q N -1.184 118.728 119.800 0.187 0.000 2.096 290 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 290 Q C 2.428 178.476 176.000 0.080 0.000 0.982 290 Q CA 1.590 57.468 55.803 0.125 0.000 0.850 290 Q CB -0.213 28.577 28.738 0.087 0.000 0.901 290 Q HN 0.670 nan 8.270 nan 0.000 0.422 291 R N -0.143 120.374 120.500 0.028 0.000 2.105 291 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 291 R C 0.956 177.149 176.300 -0.178 0.000 1.135 291 R CA 1.651 57.687 56.100 -0.107 0.000 0.967 291 R CB -0.046 30.134 30.300 -0.199 0.000 0.861 291 R HN 0.408 nan 8.270 nan 0.000 0.442 292 H N -1.091 118.031 119.070 0.086 0.000 2.551 292 H HA 0.179 4.734 4.556 -0.002 0.000 0.271 292 H C -0.034 175.429 175.328 0.224 0.000 0.984 292 H CA 0.275 56.382 56.048 0.098 0.000 1.164 292 H CB 0.402 30.182 29.762 0.029 0.000 1.437 292 H HN 0.288 nan 8.280 nan 0.000 0.550 293 N N -0.372 118.488 118.700 0.268 0.000 2.776 293 N HA -0.137 4.602 4.740 -0.002 0.000 0.249 293 N C 0.207 175.851 175.510 0.224 0.000 1.111 293 N CA 0.789 53.974 53.050 0.226 0.000 0.711 293 N CB -0.878 37.733 38.487 0.208 0.000 1.065 293 N HN 0.586 nan 8.380 nan 0.000 0.556 294 G N -1.039 107.973 108.800 0.353 0.000 2.795 294 G HA2 0.803 4.762 3.960 -0.002 0.000 0.267 294 G HA3 0.803 4.762 3.960 -0.002 0.000 0.267 294 G C -0.604 174.454 174.900 0.263 0.000 1.362 294 G CA -0.683 44.622 45.100 0.342 0.000 1.048 294 G HN 0.130 nan 8.290 nan 0.000 0.547 295 L N -0.588 120.807 121.223 0.286 0.000 2.370 295 L HA 0.633 4.972 4.340 -0.002 0.000 0.266 295 L C -1.390 175.664 176.870 0.307 0.000 1.002 295 L CA -0.733 54.250 54.840 0.238 0.000 0.818 295 L CB 2.427 44.569 42.059 0.139 0.000 1.325 295 L HN 0.490 nan 8.230 nan 0.000 0.418 296 F N 0.918 120.891 119.950 0.039 0.000 2.569 296 F HA 0.724 5.250 4.527 -0.002 0.000 0.312 296 F C -0.926 174.788 175.800 -0.143 0.000 1.109 296 F CA -0.075 57.823 58.000 -0.170 0.000 0.919 296 F CB 2.213 41.057 39.000 -0.261 0.000 1.211 296 F HN 0.365 nan 8.300 nan 0.000 0.446 297 T N 4.623 118.409 114.554 -1.280 0.000 2.916 297 T HA 0.334 4.683 4.350 -0.002 0.000 0.298 297 T C -1.673 172.275 174.700 -1.254 0.000 1.031 297 T CA -0.597 60.882 62.100 -1.036 0.000 0.993 297 T CB 1.295 69.875 68.868 -0.480 0.000 1.045 297 T HN 0.774 nan 8.240 nan 0.000 0.454 298 C N 2.620 121.444 119.300 -0.794 0.000 2.271 298 C HA 0.744 5.203 4.460 -0.002 0.000 0.323 298 C C 1.557 176.402 174.990 -0.242 0.000 1.245 298 C CA -0.071 58.720 59.018 -0.378 0.000 1.548 298 C CB -1.028 26.643 27.740 -0.114 0.000 2.214 298 C HN 1.145 nan 8.230 nan 0.000 0.477 299 G N 4.670 113.332 108.800 -0.230 0.000 2.833 299 G HA2 0.279 4.238 3.960 -0.002 0.000 0.210 299 G HA3 0.279 4.238 3.960 -0.002 0.000 0.210 299 G C 0.236 175.058 174.900 -0.129 0.000 1.139 299 G CA 0.220 45.209 45.100 -0.186 0.000 0.771 299 G HN 0.662 nan 8.290 nan 0.000 0.535 300 I N 0.674 121.186 120.570 -0.097 0.000 2.498 300 I HA 0.552 4.720 4.170 -0.002 0.000 0.290 300 I C -1.386 174.747 176.117 0.026 0.000 1.032 300 I CA -0.801 60.469 61.300 -0.050 0.000 1.073 300 I CB 2.643 40.600 38.000 -0.071 0.000 1.251 300 I HN -0.075 nan 8.210 nan 0.000 0.426 301 I N 5.628 126.217 120.570 0.032 0.000 2.656 301 I HA 0.437 4.606 4.170 -0.002 0.000 0.292 301 I C -1.834 174.320 176.117 0.062 0.000 1.144 301 I CA -0.211 61.136 61.300 0.077 0.000 1.038 301 I CB 1.932 39.959 38.000 0.044 0.000 1.244 301 I HN 0.491 nan 8.210 nan 0.000 0.420 302 D N 7.018 127.465 120.400 0.078 0.000 2.896 302 D HA 0.561 5.200 4.640 -0.002 0.000 0.241 302 D C -1.149 175.203 176.300 0.086 0.000 1.188 302 D CA -0.307 53.737 54.000 0.072 0.000 0.879 302 D CB 2.420 43.241 40.800 0.036 0.000 1.553 302 D HN 0.555 nan 8.370 nan 0.000 0.515 303 A N 2.297 125.193 122.820 0.127 0.000 2.330 303 A HA 0.611 4.930 4.320 -0.002 0.000 0.327 303 A C -0.291 177.379 177.584 0.143 0.000 1.155 303 A CA -0.678 51.426 52.037 0.111 0.000 0.803 303 A CB 1.300 20.349 19.000 0.081 0.000 1.208 303 A HN 0.363 nan 8.150 nan 0.000 0.477 304 K N 2.869 123.321 120.400 0.086 0.000 2.259 304 K HA 0.486 4.804 4.320 -0.002 0.000 0.249 304 K C -2.342 174.294 176.600 0.060 0.000 0.942 304 K CA -1.754 54.586 56.287 0.087 0.000 0.816 304 K CB 2.373 34.908 32.500 0.057 0.000 1.155 304 K HN 0.418 nan 8.250 nan 0.000 0.428 305 P HA 0.007 nan 4.420 nan 0.000 0.268 305 P C -0.914 176.491 177.300 0.175 0.000 1.329 305 P CA -0.122 63.031 63.100 0.087 0.000 0.899 305 P CB 0.059 31.790 31.700 0.052 0.000 1.378 306 Y N -0.189 120.101 120.300 -0.017 0.000 2.965 306 Y HA -0.135 4.414 4.550 -0.002 0.000 0.095 306 Y C -0.872 175.013 175.900 -0.025 0.000 2.131 306 Y CA 0.606 58.695 58.100 -0.019 0.000 1.038 306 Y CB -1.730 36.721 38.460 -0.014 0.000 1.689 306 Y HN 0.173 nan 8.280 nan 0.000 0.323 307 S N 1.865 117.473 115.700 -0.154 0.000 2.537 307 S HA 0.566 5.035 4.470 -0.002 0.000 0.271 307 S C 0.234 174.725 174.600 -0.181 0.000 1.148 307 S CA -0.351 57.759 58.200 -0.151 0.000 0.868 307 S CB 1.269 64.428 63.200 -0.068 0.000 1.115 307 S HN 0.516 nan 8.310 nan 0.000 0.461 308 V N 2.908 122.724 119.914 -0.163 0.000 2.324 308 V HA -0.145 3.974 4.120 -0.002 0.000 0.250 308 V C 1.676 177.695 176.094 -0.124 0.000 1.060 308 V CA 2.357 64.573 62.300 -0.139 0.000 1.042 308 V CB -0.924 30.837 31.823 -0.103 0.000 0.650 308 V HN 0.917 nan 8.190 nan 0.000 0.450 309 N N -0.274 118.342 118.700 -0.140 0.000 2.321 309 N HA 0.229 4.968 4.740 -0.002 0.000 0.242 309 N C -0.379 174.990 175.510 -0.236 0.000 1.141 309 N CA 0.003 52.944 53.050 -0.182 0.000 0.864 309 N CB -0.065 38.291 38.487 -0.218 0.000 1.100 309 N HN 0.467 nan 8.380 nan 0.000 0.510 310 I N 0.826 121.299 120.570 -0.161 0.000 2.418 310 I HA 0.352 4.521 4.170 -0.002 0.000 0.287 310 I C -0.011 176.054 176.117 -0.087 0.000 1.008 310 I CA -1.039 60.184 61.300 -0.129 0.000 1.104 310 I CB 2.019 39.962 38.000 -0.096 0.000 1.264 310 I HN -0.143 nan 8.210 nan 0.000 0.438 311 I N 8.152 128.681 120.570 -0.069 0.000 2.662 311 I HA 0.031 4.200 4.170 -0.002 0.000 0.285 311 I C -2.015 174.087 176.117 -0.025 0.000 1.161 311 I CA -1.188 60.085 61.300 -0.045 0.000 1.415 311 I CB -0.023 37.954 38.000 -0.039 0.000 1.385 311 I HN 0.219 nan 8.210 nan 0.000 0.552 312 P HA 0.027 nan 4.420 nan 0.000 0.267 312 P C 0.736 178.044 177.300 0.013 0.000 1.205 312 P CA 0.093 63.192 63.100 -0.001 0.000 0.765 312 P CB 0.842 32.542 31.700 0.000 0.000 0.828 313 G N 2.224 111.038 108.800 0.023 0.000 2.744 313 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.211 313 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.211 313 G C 0.103 175.025 174.900 0.036 0.000 1.146 313 G CA 0.233 45.356 45.100 0.040 0.000 0.787 313 G HN 0.560 nan 8.290 nan 0.000 0.534 314 E N -0.105 120.099 120.200 0.007 0.000 2.291 314 E HA 0.473 4.822 4.350 -0.002 0.000 0.276 314 E C -1.931 174.645 176.600 -0.039 0.000 0.896 314 E CA -0.488 55.873 56.400 -0.064 0.000 0.774 314 E CB 2.541 32.207 29.700 -0.056 0.000 1.227 314 E HN -0.107 nan 8.360 nan 0.000 0.413 315 V N 2.883 122.765 119.914 -0.053 0.000 2.577 315 V HA 0.418 4.537 4.120 -0.002 0.000 0.303 315 V C -0.397 175.716 176.094 0.031 0.000 1.042 315 V CA -0.693 61.624 62.300 0.027 0.000 0.872 315 V CB 1.936 33.807 31.823 0.080 0.000 0.998 315 V HN 0.636 nan 8.190 nan 0.000 0.423 316 S N 4.857 120.581 115.700 0.041 0.000 2.509 316 S HA 0.913 5.382 4.470 -0.002 0.000 0.297 316 S C -0.787 173.886 174.600 0.122 0.000 1.118 316 S CA -0.432 57.766 58.200 -0.004 0.000 1.074 316 S CB 1.083 64.264 63.200 -0.031 0.000 1.038 316 S HN 0.669 nan 8.310 nan 0.000 0.498 317 F N -0.615 119.328 119.950 -0.013 0.000 2.668 317 F HA 0.722 5.248 4.527 -0.002 0.000 0.309 317 F C -0.322 175.482 175.800 0.006 0.000 1.117 317 F CA -1.099 56.892 58.000 -0.016 0.000 0.951 317 F CB 0.711 39.699 39.000 -0.019 0.000 1.323 317 F HN 0.448 nan 8.300 nan 0.000 0.451 318 T N 1.406 116.042 114.554 0.136 0.000 2.875 318 T HA 0.716 5.065 4.350 -0.002 0.000 0.284 318 T C -0.771 173.991 174.700 0.104 0.000 0.995 318 T CA -0.818 61.291 62.100 0.014 0.000 1.060 318 T CB 1.392 70.188 68.868 -0.120 0.000 0.967 318 T HN 0.701 nan 8.240 nan 0.000 0.476 319 L N 3.037 124.333 121.223 0.122 0.000 2.305 319 L HA 0.478 4.817 4.340 -0.002 0.000 0.284 319 L C -0.220 176.669 176.870 0.032 0.000 1.013 319 L CA -0.435 54.524 54.840 0.199 0.000 0.819 319 L CB 1.378 43.733 42.059 0.494 0.000 1.227 319 L HN 0.843 nan 8.230 nan 0.000 0.417 320 D N 4.035 124.284 120.400 -0.251 0.000 2.460 320 D HA 0.347 4.986 4.640 -0.002 0.000 0.232 320 D C -1.252 175.046 176.300 -0.003 0.000 1.079 320 D CA -0.239 53.720 54.000 -0.069 0.000 0.864 320 D CB 0.719 41.368 40.800 -0.252 0.000 1.048 320 D HN 0.190 nan 8.370 nan 0.000 0.523 321 F N 2.982 123.147 119.950 0.360 0.000 2.443 321 F HA 0.511 5.036 4.527 -0.002 0.000 0.335 321 F C 0.854 176.837 175.800 0.306 0.000 1.104 321 F CA -0.721 57.484 58.000 0.343 0.000 1.013 321 F CB 1.492 40.677 39.000 0.308 0.000 1.136 321 F HN 0.004 nan 8.300 nan 0.000 0.470 322 R N 2.439 123.225 120.500 0.477 0.000 2.698 322 R HA 0.487 4.826 4.340 -0.002 0.000 0.275 322 R C -1.654 174.841 176.300 0.325 0.000 1.001 322 R CA -1.055 55.258 56.100 0.354 0.000 0.896 322 R CB 2.742 33.195 30.300 0.255 0.000 1.218 322 R HN 0.648 nan 8.270 nan 0.000 0.462 323 H N 2.334 121.482 119.070 0.130 0.000 3.112 323 H HA 0.142 4.697 4.556 -0.002 0.000 0.347 323 H C -2.234 173.046 175.328 -0.081 0.000 1.188 323 H CA -1.511 54.562 56.048 0.041 0.000 1.240 323 H CB 2.845 32.622 29.762 0.025 0.000 1.920 323 H HN 0.267 nan 8.280 nan 0.000 0.535 324 P HA -0.138 nan 4.420 nan 0.000 0.218 324 P C 0.578 177.777 177.300 -0.168 0.000 1.146 324 P CA 0.899 63.724 63.100 -0.458 0.000 0.813 324 P CB 0.388 31.534 31.700 -0.923 0.000 0.778 325 S N -0.246 115.540 115.700 0.143 0.000 2.442 325 S HA 0.174 4.642 4.470 -0.002 0.000 0.297 325 S C 1.006 175.583 174.600 -0.038 0.000 1.131 325 S CA -0.726 57.485 58.200 0.018 0.000 1.092 325 S CB 0.434 63.637 63.200 0.004 0.000 0.998 325 S HN -0.151 nan 8.310 nan 0.000 0.478 326 D N 3.575 123.929 120.400 -0.077 0.000 2.104 326 D HA -0.125 4.513 4.640 -0.002 0.000 0.194 326 D C 1.012 177.243 176.300 -0.115 0.000 0.994 326 D CA 1.413 55.361 54.000 -0.088 0.000 0.830 326 D CB -0.005 40.740 40.800 -0.092 0.000 0.959 326 D HN 0.667 nan 8.370 nan 0.000 0.452 327 D N 0.213 120.538 120.400 -0.125 0.000 2.117 327 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 327 D C 2.321 178.496 176.300 -0.209 0.000 0.987 327 D CA 0.460 54.374 54.000 -0.144 0.000 0.829 327 D CB -0.160 40.567 40.800 -0.122 0.000 0.961 327 D HN 0.088 nan 8.370 nan 0.000 0.460 328 V N 1.136 120.881 119.914 -0.282 0.000 2.358 328 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 328 V C 2.455 178.293 176.094 -0.427 0.000 1.047 328 V CA 0.823 62.847 62.300 -0.461 0.000 1.035 328 V CB -0.420 30.917 31.823 -0.810 0.000 0.658 328 V HN 0.123 nan 8.190 nan 0.000 0.452 329 L N 1.276 122.336 121.223 -0.271 0.000 2.012 329 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 329 L C 2.471 179.217 176.870 -0.207 0.000 1.073 329 L CA 2.447 57.197 54.840 -0.151 0.000 0.748 329 L CB -1.041 41.007 42.059 -0.019 0.000 0.891 329 L HN 0.232 nan 8.230 nan 0.000 0.431 330 A N -1.867 120.841 122.820 -0.188 0.000 1.933 330 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 330 A C 2.265 179.712 177.584 -0.229 0.000 1.175 330 A CA 2.255 54.184 52.037 -0.179 0.000 0.628 330 A CB -1.166 17.750 19.000 -0.139 0.000 0.814 330 A HN 0.524 nan 8.150 nan 0.000 0.444 331 T N 0.015 114.401 114.554 -0.280 0.000 2.708 331 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 331 T C 1.958 176.414 174.700 -0.407 0.000 1.037 331 T CA 1.800 63.701 62.100 -0.331 0.000 1.146 331 T CB -0.325 68.307 68.868 -0.392 0.000 0.865 331 T HN 0.458 nan 8.240 nan 0.000 0.435 332 M N 0.452 119.756 119.600 -0.493 0.000 2.082 332 M HA -0.092 4.387 4.480 -0.002 0.000 0.258 332 M C 2.226 178.176 176.300 -0.584 0.000 1.069 332 M CA 1.748 56.752 55.300 -0.495 0.000 1.102 332 M CB -0.617 31.725 32.600 -0.430 0.000 1.336 332 M HN 0.195 nan 8.290 nan 0.000 0.404 333 L N -0.455 120.441 121.223 -0.545 0.000 2.093 333 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 333 L C 2.573 179.247 176.870 -0.326 0.000 1.085 333 L CA 1.165 55.711 54.840 -0.490 0.000 0.755 333 L CB -0.598 41.288 42.059 -0.288 0.000 0.904 333 L HN 0.315 nan 8.230 nan 0.000 0.435 334 K N 0.482 120.727 120.400 -0.259 0.000 2.057 334 K HA -0.192 4.126 4.320 -0.002 0.000 0.206 334 K C 1.904 178.390 176.600 -0.190 0.000 1.050 334 K CA 1.466 57.643 56.287 -0.184 0.000 0.935 334 K CB 0.088 32.499 32.500 -0.149 0.000 0.715 334 K HN 0.318 nan 8.250 nan 0.000 0.439 335 E N -0.040 120.029 120.200 -0.218 0.000 2.107 335 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 335 E C 1.939 178.387 176.600 -0.253 0.000 0.982 335 E CA 0.826 57.120 56.400 -0.176 0.000 0.809 335 E CB -0.058 29.575 29.700 -0.111 0.000 0.756 335 E HN 0.402 nan 8.360 nan 0.000 0.459 336 A N 1.710 124.297 122.820 -0.388 0.000 1.865 336 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 336 A C 2.430 179.481 177.584 -0.889 0.000 1.191 336 A CA 1.975 53.622 52.037 -0.650 0.000 0.623 336 A CB -0.886 17.738 19.000 -0.626 0.000 0.826 336 A HN 0.310 nan 8.150 nan 0.000 0.444 337 A N -0.258 122.270 122.820 -0.486 0.000 1.883 337 A HA 0.089 4.408 4.320 -0.002 0.000 0.217 337 A C 2.540 180.086 177.584 -0.064 0.000 1.186 337 A CA 2.483 54.404 52.037 -0.192 0.000 0.624 337 A CB -1.140 17.841 19.000 -0.031 0.000 0.822 337 A HN 1.193 nan 8.150 nan 0.000 0.444 338 A N -0.554 122.211 122.820 -0.091 0.000 1.933 338 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 338 A C 1.974 179.560 177.584 0.003 0.000 1.175 338 A CA 2.177 54.202 52.037 -0.021 0.000 0.628 338 A CB -0.454 18.524 19.000 -0.038 0.000 0.814 338 A HN 0.555 nan 8.150 nan 0.000 0.444 339 E N -0.239 119.925 120.200 -0.060 0.000 2.106 339 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 339 E C 1.633 178.351 176.600 0.197 0.000 0.984 339 E CA 1.322 57.737 56.400 0.026 0.000 0.806 339 E CB -0.500 29.191 29.700 -0.015 0.000 0.750 339 E HN 0.708 nan 8.360 nan 0.000 0.458 340 F N 0.579 120.506 119.950 -0.038 0.000 2.146 340 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 340 F C 1.853 177.643 175.800 -0.018 0.000 1.096 340 F CA 0.483 58.393 58.000 -0.150 0.000 1.275 340 F CB -0.078 38.657 39.000 -0.442 0.000 1.008 340 F HN 0.065 nan 8.300 nan 0.000 0.480 341 D N 0.178 120.772 120.400 0.324 0.000 2.178 341 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 341 D C 2.147 178.552 176.300 0.176 0.000 0.980 341 D CA 0.871 55.047 54.000 0.292 0.000 0.842 341 D CB -0.421 40.509 40.800 0.218 0.000 0.948 341 D HN 0.250 nan 8.370 nan 0.000 0.472 342 R N 0.082 120.662 120.500 0.133 0.000 2.057 342 R HA 0.035 4.374 4.340 -0.002 0.000 0.229 342 R C 2.583 178.936 176.300 0.088 0.000 1.136 342 R CA 0.486 56.641 56.100 0.092 0.000 0.952 342 R CB -0.318 30.022 30.300 0.067 0.000 0.848 342 R HN 0.166 nan 8.270 nan 0.000 0.430 343 L N 0.337 121.617 121.223 0.095 0.000 2.042 343 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 343 L C 2.407 179.310 176.870 0.054 0.000 1.076 343 L CA 0.938 55.815 54.840 0.061 0.000 0.749 343 L CB -0.346 41.740 42.059 0.045 0.000 0.893 343 L HN 0.217 nan 8.230 nan 0.000 0.432 344 I N -0.049 120.567 120.570 0.077 0.000 2.530 344 I HA -0.300 3.869 4.170 -0.002 0.000 0.257 344 I C 2.175 178.350 176.117 0.097 0.000 1.179 344 I CA 1.665 63.025 61.300 0.100 0.000 1.440 344 I CB -0.199 37.923 38.000 0.203 0.000 1.087 344 I HN 0.127 nan 8.210 nan 0.000 0.440 345 K N -0.101 120.352 120.400 0.089 0.000 2.367 345 K HA 0.213 4.532 4.320 -0.002 0.000 0.194 345 K C 0.077 176.710 176.600 0.056 0.000 1.027 345 K CA 0.087 56.418 56.287 0.073 0.000 1.075 345 K CB 0.528 33.070 32.500 0.071 0.000 0.845 345 K HN 0.182 nan 8.250 nan 0.000 0.529 346 I N 2.365 122.965 120.570 0.050 0.000 2.256 346 I HA 0.140 4.309 4.170 -0.002 0.000 0.294 346 I C -0.736 175.405 176.117 0.039 0.000 1.127 346 I CA -0.115 61.208 61.300 0.037 0.000 1.247 346 I CB -0.758 37.258 38.000 0.027 0.000 1.460 346 I HN 0.086 nan 8.210 nan 0.000 0.511 347 N N 3.725 122.451 118.700 0.044 0.000 3.343 347 N HA 0.121 4.860 4.740 -0.002 0.000 0.225 347 N C 0.102 175.646 175.510 0.057 0.000 1.096 347 N CA -0.234 52.849 53.050 0.055 0.000 1.040 347 N CB 1.195 39.719 38.487 0.063 0.000 1.611 347 N HN 0.202 nan 8.380 nan 0.000 0.689 348 D N 1.737 122.175 120.400 0.063 0.000 2.178 348 D HA 0.005 4.644 4.640 -0.002 0.000 0.201 348 D C 1.700 178.038 176.300 0.063 0.000 0.980 348 D CA 1.613 55.650 54.000 0.061 0.000 0.842 348 D CB -0.065 40.777 40.800 0.069 0.000 0.948 348 D HN 0.700 nan 8.370 nan 0.000 0.472 349 G N -0.937 107.906 108.800 0.071 0.000 2.956 349 G HA2 0.355 4.314 3.960 -0.002 0.000 0.207 349 G HA3 0.355 4.314 3.960 -0.002 0.000 0.207 349 G C 0.685 175.617 174.900 0.052 0.000 1.162 349 G CA 0.452 45.589 45.100 0.061 0.000 0.796 349 G HN 0.548 nan 8.290 nan 0.000 0.527 350 G N -1.582 107.250 108.800 0.052 0.000 2.629 350 G HA2 0.426 4.384 3.960 -0.002 0.000 0.686 350 G HA3 0.426 4.384 3.960 -0.002 0.000 0.686 350 G C 0.029 174.963 174.900 0.056 0.000 1.232 350 G CA -0.453 44.676 45.100 0.048 0.000 0.803 350 G HN 1.294 nan 8.290 nan 0.000 0.638 351 A N 0.561 123.415 122.820 0.057 0.000 2.561 351 A HA 0.548 4.867 4.320 -0.002 0.000 0.234 351 A C 0.871 178.502 177.584 0.078 0.000 1.055 351 A CA 0.745 52.823 52.037 0.068 0.000 0.756 351 A CB 0.166 19.206 19.000 0.068 0.000 0.986 351 A HN 1.479 nan 8.150 nan 0.000 0.505 352 L N 1.440 122.719 121.223 0.094 0.000 2.567 352 L HA 0.588 4.927 4.340 -0.002 0.000 0.238 352 L C 1.077 178.034 176.870 0.144 0.000 1.168 352 L CA 0.708 55.616 54.840 0.114 0.000 0.817 352 L CB 1.011 43.137 42.059 0.111 0.000 1.409 352 L HN 0.927 nan 8.230 nan 0.000 0.502 353 S N -1.327 114.483 115.700 0.185 0.000 2.627 353 S HA 0.799 5.268 4.470 -0.002 0.000 0.283 353 S C -1.279 173.518 174.600 0.328 0.000 1.127 353 S CA -0.694 57.633 58.200 0.211 0.000 0.863 353 S CB 1.815 65.088 63.200 0.120 0.000 1.121 353 S HN 0.562 nan 8.310 nan 0.000 0.479 354 Y N -0.872 119.510 120.300 0.137 0.000 2.571 354 Y HA 0.792 5.341 4.550 -0.002 0.000 0.341 354 Y C -1.088 174.887 175.900 0.126 0.000 1.076 354 Y CA -0.938 57.243 58.100 0.134 0.000 1.029 354 Y CB 1.206 39.712 38.460 0.077 0.000 1.308 354 Y HN 0.963 nan 8.280 nan 0.000 0.461 355 E N 1.750 122.015 120.200 0.107 0.000 2.299 355 E HA 0.696 5.045 4.350 -0.002 0.000 0.265 355 E C -1.493 175.162 176.600 0.091 0.000 0.911 355 E CA -1.265 55.126 56.400 -0.015 0.000 0.789 355 E CB 2.361 32.092 29.700 0.052 0.000 1.246 355 E HN 0.550 nan 8.360 nan 0.000 0.427 356 S N 0.342 116.074 115.700 0.053 0.000 2.538 356 S HA 0.258 4.727 4.470 -0.002 0.000 0.288 356 S C -1.389 173.256 174.600 0.076 0.000 1.108 356 S CA -0.702 57.568 58.200 0.115 0.000 0.971 356 S CB 1.326 64.643 63.200 0.194 0.000 1.041 356 S HN 0.589 nan 8.310 nan 0.000 0.483 357 E N 2.790 123.038 120.200 0.080 0.000 2.210 357 E HA 0.419 4.768 4.350 -0.002 0.000 0.266 357 E C -1.146 175.515 176.600 0.101 0.000 0.883 357 E CA -0.560 55.886 56.400 0.076 0.000 0.761 357 E CB 1.434 31.174 29.700 0.067 0.000 1.156 357 E HN 0.479 nan 8.360 nan 0.000 0.412 358 T N 5.316 119.928 114.554 0.098 0.000 2.761 358 T HA 0.187 4.536 4.350 -0.002 0.000 0.296 358 T C 1.162 175.937 174.700 0.126 0.000 0.934 358 T CA -0.132 62.039 62.100 0.118 0.000 1.091 358 T CB 0.548 69.467 68.868 0.085 0.000 0.896 358 T HN 0.504 nan 8.240 nan 0.000 0.515 359 L N 2.295 123.629 121.223 0.186 0.000 2.249 359 L HA 0.275 4.614 4.340 -0.002 0.000 0.207 359 L C 1.081 178.045 176.870 0.157 0.000 1.090 359 L CA 0.572 55.539 54.840 0.212 0.000 0.802 359 L CB 0.174 42.434 42.059 0.334 0.000 0.947 359 L HN 0.569 nan 8.230 nan 0.000 0.453 360 Q N -0.278 119.592 119.800 0.118 0.000 2.403 360 Q HA 0.403 4.742 4.340 -0.002 0.000 0.267 360 Q C -1.941 173.980 176.000 -0.131 0.000 0.991 360 Q CA -0.325 55.434 55.803 -0.075 0.000 0.906 360 Q CB 2.704 31.269 28.738 -0.289 0.000 1.422 360 Q HN -0.172 nan 8.270 nan 0.000 0.400 361 V N 2.500 122.305 119.914 -0.183 0.000 2.409 361 V HA 0.591 4.710 4.120 -0.002 0.000 0.291 361 V C -0.730 175.162 176.094 -0.336 0.000 1.020 361 V CA -0.436 61.738 62.300 -0.209 0.000 0.848 361 V CB 1.687 33.441 31.823 -0.115 0.000 0.990 361 V HN 0.688 nan 8.190 nan 0.000 0.430 362 S N 7.428 122.830 115.700 -0.498 0.000 2.539 362 S HA 0.535 5.004 4.470 -0.002 0.000 0.235 362 S C -2.453 171.918 174.600 -0.383 0.000 1.326 362 S CA -1.235 56.621 58.200 -0.574 0.000 1.183 362 S CB 1.141 63.643 63.200 -1.163 0.000 1.073 362 S HN 0.590 nan 8.310 nan 0.000 0.480 363 P HA 0.279 nan 4.420 nan 0.000 0.272 363 P C -0.327 176.884 177.300 -0.149 0.000 1.240 363 P CA -0.393 62.607 63.100 -0.166 0.000 0.791 363 P CB 0.424 32.040 31.700 -0.139 0.000 0.978 364 A N 1.131 123.876 122.820 -0.125 0.000 2.498 364 A HA 0.316 4.635 4.320 -0.002 0.000 0.239 364 A C -0.031 177.452 177.584 -0.169 0.000 1.068 364 A CA 0.055 52.010 52.037 -0.137 0.000 0.766 364 A CB -0.382 18.531 19.000 -0.145 0.000 1.003 364 A HN 0.355 nan 8.150 nan 0.000 0.497 365 V N 3.207 122.991 119.914 -0.218 0.000 2.540 365 V HA 0.254 4.373 4.120 -0.002 0.000 0.302 365 V C -0.128 175.742 176.094 -0.374 0.000 1.035 365 V CA -0.711 61.419 62.300 -0.283 0.000 0.873 365 V CB 1.788 33.417 31.823 -0.323 0.000 0.992 365 V HN 0.985 nan 8.190 nan 0.000 0.428 366 N N 3.441 121.973 118.700 -0.280 0.000 2.438 366 N HA 0.576 5.315 4.740 -0.002 0.000 0.282 366 N C -0.899 174.506 175.510 -0.175 0.000 1.037 366 N CA -0.520 52.383 53.050 -0.244 0.000 0.942 366 N CB 1.088 39.490 38.487 -0.141 0.000 1.136 366 N HN 0.429 nan 8.380 nan 0.000 0.481 367 F N 0.921 120.853 119.950 -0.031 0.000 2.399 367 F HA 0.140 4.666 4.527 -0.002 0.000 0.313 367 F C 1.296 177.088 175.800 -0.013 0.000 1.202 367 F CA -0.328 57.660 58.000 -0.020 0.000 1.192 367 F CB 0.348 39.331 39.000 -0.027 0.000 1.256 367 F HN 0.378 nan 8.300 nan 0.000 0.558 368 H N 2.259 121.427 119.070 0.162 0.000 2.646 368 H HA 0.076 4.631 4.556 -0.002 0.000 0.325 368 H C 0.855 176.202 175.328 0.031 0.000 1.075 368 H CA -0.016 56.061 56.048 0.049 0.000 1.421 368 H CB 1.111 30.870 29.762 -0.005 0.000 1.461 368 H HN 0.589 nan 8.280 nan 0.000 0.525 369 E N 3.671 123.909 120.200 0.062 0.000 2.209 369 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 369 E C 2.135 178.840 176.600 0.174 0.000 0.993 369 E CA 0.533 56.993 56.400 0.101 0.000 0.819 369 E CB 0.172 29.887 29.700 0.024 0.000 0.745 369 E HN 0.443 nan 8.360 nan 0.000 0.477 370 V N 0.721 120.840 119.914 0.341 0.000 2.295 370 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 370 V C 2.479 178.630 176.094 0.096 0.000 1.049 370 V CA 1.757 64.144 62.300 0.145 0.000 1.024 370 V CB -0.443 31.413 31.823 0.055 0.000 0.648 370 V HN 0.349 nan 8.190 nan 0.000 0.447 371 C N -0.572 118.746 119.300 0.031 0.000 2.450 371 C HA 0.019 4.478 4.460 -0.002 0.000 0.279 371 C C 2.521 177.577 174.990 0.110 0.000 1.335 371 C CA 0.349 59.350 59.018 -0.030 0.000 1.749 371 C CB -0.887 26.584 27.740 -0.448 0.000 1.963 371 C HN 0.525 nan 8.230 nan 0.000 0.501 372 I N 0.662 121.282 120.570 0.083 0.000 2.252 372 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 372 I C 2.702 178.884 176.117 0.108 0.000 1.102 372 I CA 1.280 62.634 61.300 0.090 0.000 1.385 372 I CB -0.506 37.551 38.000 0.095 0.000 1.064 372 I HN 0.318 nan 8.210 nan 0.000 0.414 373 E N 0.462 120.729 120.200 0.112 0.000 2.058 373 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 373 E C 2.405 179.077 176.600 0.121 0.000 0.997 373 E CA 1.577 58.043 56.400 0.110 0.000 0.801 373 E CB -0.313 29.433 29.700 0.077 0.000 0.746 373 E HN 0.535 nan 8.360 nan 0.000 0.450 374 C N 0.139 119.529 119.300 0.151 0.000 2.429 374 C HA -0.081 4.378 4.460 -0.002 0.000 0.277 374 C C 2.868 177.909 174.990 0.086 0.000 1.262 374 C CA 0.380 59.488 59.018 0.149 0.000 1.733 374 C CB -0.993 26.900 27.740 0.256 0.000 2.010 374 C HN 0.198 nan 8.230 nan 0.000 0.483 375 V N 1.222 121.204 119.914 0.113 0.000 2.343 375 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 375 V C 2.483 178.566 176.094 -0.017 0.000 1.051 375 V CA 2.413 64.730 62.300 0.029 0.000 1.036 375 V CB -0.829 31.021 31.823 0.046 0.000 0.654 375 V HN 0.579 nan 8.190 nan 0.000 0.451 376 S N -0.218 115.500 115.700 0.031 0.000 2.356 376 S HA -0.218 4.251 4.470 -0.002 0.000 0.223 376 S C 2.086 176.766 174.600 0.132 0.000 1.032 376 S CA 1.583 59.808 58.200 0.042 0.000 1.005 376 S CB -0.358 62.981 63.200 0.233 0.000 0.867 376 S HN 0.526 nan 8.310 nan 0.000 0.449 377 R N 0.918 121.517 120.500 0.165 0.000 2.091 377 R HA -0.064 4.275 4.340 -0.002 0.000 0.238 377 R C 2.763 179.125 176.300 0.103 0.000 1.136 377 R CA 1.427 57.628 56.100 0.168 0.000 0.959 377 R CB -0.542 29.830 30.300 0.120 0.000 0.856 377 R HN 0.388 nan 8.270 nan 0.000 0.437 378 S N 0.333 116.054 115.700 0.035 0.000 2.356 378 S HA -0.138 4.331 4.470 -0.002 0.000 0.223 378 S C 2.055 176.659 174.600 0.006 0.000 1.032 378 S CA 1.258 59.456 58.200 -0.004 0.000 1.005 378 S CB -0.112 63.056 63.200 -0.054 0.000 0.867 378 S HN 0.431 nan 8.310 nan 0.000 0.449 379 A N 0.285 123.070 122.820 -0.059 0.000 1.873 379 A HA 0.113 4.431 4.320 -0.002 0.000 0.215 379 A C 1.919 179.486 177.584 -0.029 0.000 1.186 379 A CA 1.341 53.324 52.037 -0.091 0.000 0.616 379 A CB -1.020 17.749 19.000 -0.385 0.000 0.823 379 A HN 0.655 nan 8.150 nan 0.000 0.442 380 F N -0.192 119.823 119.950 0.108 0.000 2.456 380 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 380 F C 2.624 178.455 175.800 0.052 0.000 1.104 380 F CA 0.473 58.525 58.000 0.087 0.000 1.435 380 F CB 0.030 39.066 39.000 0.059 0.000 1.078 380 F HN 0.268 nan 8.300 nan 0.000 0.546 381 A N -0.378 122.552 122.820 0.182 0.000 2.066 381 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 381 A C 1.934 179.514 177.584 -0.008 0.000 1.157 381 A CA 1.254 53.338 52.037 0.078 0.000 0.670 381 A CB -0.315 18.713 19.000 0.046 0.000 0.804 381 A HN 0.459 nan 8.150 nan 0.000 0.453 382 Q N -2.531 117.239 119.800 -0.050 0.000 2.316 382 Q HA 0.336 4.675 4.340 -0.002 0.000 0.235 382 Q C -0.925 174.698 176.000 -0.628 0.000 0.863 382 Q CA -0.014 55.597 55.803 -0.319 0.000 0.939 382 Q CB 0.812 29.332 28.738 -0.364 0.000 1.108 382 Q HN 0.590 nan 8.270 nan 0.000 0.522 383 F N 0.553 120.513 119.950 0.016 0.000 2.588 383 F HA 0.390 4.916 4.527 -0.002 0.000 0.314 383 F C -0.130 175.722 175.800 0.085 0.000 1.069 383 F CA -1.260 56.755 58.000 0.025 0.000 0.931 383 F CB 1.469 40.458 39.000 -0.019 0.000 1.260 383 F HN -0.382 nan 8.300 nan 0.000 0.465 384 K N 1.138 121.697 120.400 0.264 0.000 2.319 384 K HA 0.086 4.404 4.320 -0.002 0.000 0.265 384 K C 1.073 177.826 176.600 0.255 0.000 1.000 384 K CA -0.281 56.129 56.287 0.205 0.000 0.943 384 K CB 0.658 33.242 32.500 0.140 0.000 0.950 384 K HN 0.563 nan 8.250 nan 0.000 0.485 385 K N 1.752 122.297 120.400 0.241 0.000 2.074 385 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 385 K C 1.091 177.822 176.600 0.219 0.000 1.048 385 K CA 2.087 58.547 56.287 0.288 0.000 0.926 385 K CB -0.023 32.553 32.500 0.126 0.000 0.713 385 K HN 0.760 nan 8.250 nan 0.000 0.444 386 D N -0.324 120.158 120.400 0.137 0.000 2.363 386 D HA -0.132 4.507 4.640 -0.002 0.000 0.226 386 D C 0.932 177.275 176.300 0.072 0.000 1.020 386 D CA 0.672 54.727 54.000 0.092 0.000 0.892 386 D CB 0.134 40.974 40.800 0.066 0.000 0.900 386 D HN 0.345 nan 8.370 nan 0.000 0.531 387 Q N -0.154 119.697 119.800 0.085 0.000 2.281 387 Q HA 0.198 4.537 4.340 -0.002 0.000 0.215 387 Q C -0.128 175.837 176.000 -0.058 0.000 0.867 387 Q CA 0.054 55.871 55.803 0.022 0.000 0.940 387 Q CB 1.947 30.731 28.738 0.076 0.000 1.111 387 Q HN 0.113 nan 8.270 nan 0.000 0.513 388 V N 0.929 120.841 119.914 -0.004 0.000 2.680 388 V HA 0.498 4.617 4.120 -0.002 0.000 0.309 388 V C -0.437 175.655 176.094 -0.004 0.000 1.052 388 V CA -0.787 61.462 62.300 -0.085 0.000 0.908 388 V CB 2.272 33.968 31.823 -0.211 0.000 1.001 388 V HN 0.062 nan 8.190 nan 0.000 0.431 389 R N 2.507 122.982 120.500 -0.041 0.000 2.604 389 R HA 0.416 4.755 4.340 -0.002 0.000 0.281 389 R C -1.055 175.244 176.300 -0.002 0.000 1.020 389 R CA -0.660 55.444 56.100 0.006 0.000 0.899 389 R CB 2.254 32.551 30.300 -0.006 0.000 1.205 389 R HN 0.805 nan 8.270 nan 0.000 0.450 390 Q N 2.912 122.734 119.800 0.037 0.000 2.327 390 Q HA 0.375 4.714 4.340 -0.002 0.000 0.254 390 Q C -0.430 175.581 176.000 0.017 0.000 0.952 390 Q CA 0.227 56.052 55.803 0.037 0.000 0.884 390 Q CB 1.399 30.183 28.738 0.077 0.000 1.224 390 Q HN 0.492 nan 8.270 nan 0.000 0.422 391 I N 1.975 122.549 120.570 0.006 0.000 2.842 391 I HA 0.376 4.544 4.170 -0.002 0.000 0.297 391 I C -1.646 174.485 176.117 0.024 0.000 1.380 391 I CA -0.815 60.457 61.300 -0.047 0.000 1.018 391 I CB 1.491 39.467 38.000 -0.040 0.000 1.311 391 I HN 0.741 nan 8.210 nan 0.000 0.439 392 W N 4.434 125.756 121.300 0.035 0.000 2.512 392 W HA 0.603 5.262 4.660 -0.002 0.000 0.335 392 W C -0.622 175.966 176.519 0.115 0.000 1.088 392 W CA -1.058 56.301 57.345 0.023 0.000 1.236 392 W CB 0.962 30.418 29.460 -0.007 0.000 1.307 392 W HN 0.516 nan 8.180 nan 0.000 0.567 393 S N 0.997 116.956 115.700 0.432 0.000 2.528 393 S HA 0.338 4.806 4.470 -0.002 0.000 0.277 393 S C 1.160 176.052 174.600 0.487 0.000 1.297 393 S CA 0.334 58.841 58.200 0.512 0.000 1.052 393 S CB 0.836 64.385 63.200 0.581 0.000 0.917 393 S HN 0.679 nan 8.310 nan 0.000 0.492 394 G N 3.336 112.333 108.800 0.328 0.000 2.511 394 G HA2 0.358 4.317 3.960 -0.002 0.000 0.217 394 G HA3 0.358 4.317 3.960 -0.002 0.000 0.217 394 G C 0.436 175.383 174.900 0.079 0.000 1.133 394 G CA 0.439 45.690 45.100 0.252 0.000 0.792 394 G HN 0.982 nan 8.290 nan 0.000 0.539 395 A N -0.187 122.639 122.820 0.010 0.000 2.306 395 A HA 0.735 5.054 4.320 -0.002 0.000 0.330 395 A C 0.630 177.977 177.584 -0.395 0.000 1.146 395 A CA 0.074 51.955 52.037 -0.260 0.000 0.827 395 A CB 0.928 19.722 19.000 -0.343 0.000 1.178 395 A HN 0.482 nan 8.150 nan 0.000 0.490 396 G N 0.516 109.038 108.800 -0.465 0.000 2.467 396 G HA2 0.536 4.495 3.960 -0.002 0.000 0.257 396 G HA3 0.536 4.495 3.960 -0.002 0.000 0.257 396 G C -0.350 174.254 174.900 -0.492 0.000 1.227 396 G CA -0.146 44.821 45.100 -0.221 0.000 0.835 396 G HN 0.752 nan 8.290 nan 0.000 0.556 397 H N 0.132 119.257 119.070 0.091 0.000 2.949 397 H HA 0.223 4.777 4.556 -0.002 0.000 0.356 397 H C 0.136 175.476 175.328 0.020 0.000 1.212 397 H CA -0.726 55.368 56.048 0.077 0.000 1.136 397 H CB 2.171 32.003 29.762 0.116 0.000 1.869 397 H HN 0.460 nan 8.280 nan 0.000 0.556 398 D N 0.301 120.764 120.400 0.106 0.000 2.218 398 D HA -0.097 4.542 4.640 -0.002 0.000 0.204 398 D C 1.459 177.615 176.300 -0.240 0.000 0.976 398 D CA 1.024 54.871 54.000 -0.255 0.000 0.853 398 D CB 0.105 40.542 40.800 -0.605 0.000 0.939 398 D HN 0.297 nan 8.370 nan 0.000 0.481 399 S N 0.262 116.006 115.700 0.073 0.000 2.419 399 S HA -0.157 4.311 4.470 -0.002 0.000 0.235 399 S C 2.206 176.944 174.600 0.231 0.000 1.019 399 S CA 0.469 58.767 58.200 0.163 0.000 0.982 399 S CB -0.281 63.041 63.200 0.203 0.000 0.789 399 S HN 0.409 nan 8.310 nan 0.000 0.490 400 C N 1.356 120.766 119.300 0.183 0.000 2.425 400 C HA -0.030 4.429 4.460 -0.002 0.000 0.277 400 C C 2.720 177.706 174.990 -0.007 0.000 1.280 400 C CA 0.411 59.485 59.018 0.093 0.000 1.744 400 C CB -0.975 26.789 27.740 0.040 0.000 1.989 400 C HN 0.557 nan 8.230 nan 0.000 0.491 401 Q N 0.171 119.927 119.800 -0.073 0.000 2.302 401 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 401 Q C 2.299 178.303 176.000 0.007 0.000 0.936 401 Q CA 1.801 57.558 55.803 -0.077 0.000 0.886 401 Q CB -0.769 27.879 28.738 -0.150 0.000 0.986 401 Q HN 0.868 nan 8.270 nan 0.000 0.487 402 T N -2.064 112.458 114.554 -0.054 0.000 3.014 402 T HA 0.187 4.536 4.350 -0.002 0.000 0.263 402 T C 1.968 176.729 174.700 0.102 0.000 1.078 402 T CA 0.747 62.898 62.100 0.086 0.000 1.135 402 T CB -0.032 68.724 68.868 -0.187 0.000 0.895 402 T HN 0.145 nan 8.240 nan 0.000 0.480 403 A N 3.058 125.917 122.820 0.065 0.000 1.940 403 A HA 0.069 4.388 4.320 -0.002 0.000 0.219 403 A C 0.398 177.960 177.584 -0.036 0.000 1.176 403 A CA 1.212 53.300 52.037 0.085 0.000 0.631 403 A CB -1.683 17.432 19.000 0.193 0.000 0.814 403 A HN 0.494 nan 8.150 nan 0.000 0.446 404 P HA -0.117 nan 4.420 nan 0.000 0.222 404 P C 0.829 177.816 177.300 -0.521 0.000 1.147 404 P CA 1.303 64.148 63.100 -0.424 0.000 0.790 404 P CB -0.067 31.219 31.700 -0.691 0.000 0.780 405 H N -2.202 116.792 119.070 -0.126 0.000 2.594 405 H HA 0.240 4.796 4.556 -0.001 0.000 0.274 405 H C 0.862 176.179 175.328 -0.017 0.000 0.982 405 H CA 0.506 56.437 56.048 -0.194 0.000 1.228 405 H CB 0.403 29.845 29.762 -0.533 0.000 1.447 405 H HN -0.011 nan 8.280 nan 0.000 0.485 406 V N -0.520 119.485 119.914 0.152 0.000 2.876 406 V HA 0.500 4.619 4.120 -0.002 0.000 0.312 406 V C -2.848 173.249 176.094 0.006 0.000 1.085 406 V CA -2.718 59.648 62.300 0.111 0.000 0.945 406 V CB 2.998 34.941 31.823 0.200 0.000 1.017 406 V HN -0.158 nan 8.190 nan 0.000 0.428 407 P HA 0.224 nan 4.420 nan 0.000 0.263 407 P C -0.189 176.933 177.300 -0.296 0.000 1.195 407 P CA 0.849 63.751 63.100 -0.331 0.000 0.762 407 P CB 0.508 31.843 31.700 -0.608 0.000 0.799 408 T N 0.332 114.764 114.554 -0.204 0.000 2.900 408 T HA 0.672 5.021 4.350 -0.002 0.000 0.303 408 T C -0.771 173.621 174.700 -0.515 0.000 1.142 408 T CA -0.424 61.456 62.100 -0.367 0.000 1.007 408 T CB 1.560 70.350 68.868 -0.131 0.000 1.156 408 T HN 0.498 nan 8.240 nan 0.000 0.490 409 S N 2.672 117.902 115.700 -0.784 0.000 2.672 409 S HA 0.807 5.276 4.470 -0.002 0.000 0.271 409 S C -1.431 172.729 174.600 -0.734 0.000 1.171 409 S CA -1.047 56.563 58.200 -0.984 0.000 0.817 409 S CB 1.359 64.303 63.200 -0.427 0.000 1.150 409 S HN 0.914 nan 8.310 nan 0.000 0.478 410 M N 0.845 120.077 119.600 -0.612 0.000 2.619 410 M HA 0.573 5.052 4.480 -0.002 0.000 0.297 410 M C -1.550 174.600 176.300 -0.250 0.000 1.229 410 M CA -0.560 54.514 55.300 -0.377 0.000 0.860 410 M CB 2.223 34.567 32.600 -0.427 0.000 1.741 410 M HN 0.641 nan 8.290 nan 0.000 0.462 411 I N 1.340 121.829 120.570 -0.135 0.000 2.406 411 I HA 0.453 4.621 4.170 -0.002 0.000 0.290 411 I C -1.164 175.018 176.117 0.109 0.000 0.999 411 I CA -0.229 61.031 61.300 -0.066 0.000 1.124 411 I CB 1.342 39.325 38.000 -0.028 0.000 1.289 411 I HN 0.521 nan 8.210 nan 0.000 0.441 412 F N 6.181 126.099 119.950 -0.053 0.000 2.425 412 F HA 0.623 5.149 4.527 -0.002 0.000 0.331 412 F C 0.351 176.098 175.800 -0.087 0.000 1.085 412 F CA -1.089 56.883 58.000 -0.046 0.000 1.028 412 F CB 1.810 40.787 39.000 -0.039 0.000 1.177 412 F HN 0.336 nan 8.300 nan 0.000 0.487 413 I N 0.581 121.200 120.570 0.080 0.000 2.797 413 I HA 0.610 4.779 4.170 -0.002 0.000 0.307 413 I C -2.917 173.134 176.117 -0.111 0.000 1.033 413 I CA -3.070 58.198 61.300 -0.053 0.000 1.071 413 I CB 1.677 39.622 38.000 -0.091 0.000 1.255 413 I HN 0.187 nan 8.210 nan 0.000 0.445 414 P HA 0.140 nan 4.420 nan 0.000 0.269 414 P C -0.910 176.294 177.300 -0.160 0.000 1.209 414 P CA -0.053 62.969 63.100 -0.130 0.000 0.776 414 P CB 0.691 32.327 31.700 -0.107 0.000 0.876 415 S N 1.927 117.543 115.700 -0.140 0.000 2.454 415 S HA 0.231 4.699 4.470 -0.002 0.000 0.306 415 S C -0.204 174.363 174.600 -0.056 0.000 1.100 415 S CA -0.765 57.364 58.200 -0.119 0.000 1.087 415 S CB 0.620 63.750 63.200 -0.117 0.000 1.019 415 S HN 0.268 nan 8.310 nan 0.000 0.480 416 K N 2.392 122.794 120.400 0.002 0.000 2.436 416 K HA -0.022 4.297 4.320 -0.002 0.000 0.282 416 K C -0.396 176.221 176.600 0.028 0.000 1.044 416 K CA 0.631 56.954 56.287 0.061 0.000 1.028 416 K CB -0.019 32.603 32.500 0.204 0.000 0.919 416 K HN 0.661 nan 8.250 nan 0.000 0.474 417 D N 2.879 123.279 120.400 -0.000 0.000 3.059 417 D HA -0.190 4.449 4.640 -0.002 0.000 0.220 417 D C 0.573 176.855 176.300 -0.029 0.000 1.169 417 D CA 1.631 55.620 54.000 -0.018 0.000 0.902 417 D CB -1.361 39.427 40.800 -0.020 0.000 1.116 417 D HN 0.962 nan 8.370 nan 0.000 0.417 418 G N -0.656 108.120 108.800 -0.039 0.000 2.258 418 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.274 418 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.274 418 G C 0.059 174.929 174.900 -0.050 0.000 1.021 418 G CA 0.495 45.559 45.100 -0.059 0.000 0.798 418 G HN 0.550 nan 8.290 nan 0.000 0.507 419 L N 0.920 122.131 121.223 -0.020 0.000 2.276 419 L HA 0.832 5.170 4.340 -0.002 0.000 0.286 419 L C 0.189 177.069 176.870 0.018 0.000 1.061 419 L CA 0.067 54.909 54.840 0.003 0.000 0.807 419 L CB 1.681 43.762 42.059 0.037 0.000 1.177 419 L HN 0.253 nan 8.230 nan 0.000 0.429 420 S N 3.044 118.744 115.700 0.000 0.000 2.651 420 S HA 0.492 4.961 4.470 -0.002 0.000 0.279 420 S C -0.632 174.018 174.600 0.084 0.000 1.148 420 S CA -0.446 57.770 58.200 0.026 0.000 0.837 420 S CB 0.578 63.740 63.200 -0.064 0.000 1.138 420 S HN 0.842 nan 8.310 nan 0.000 0.478 421 H N 0.574 119.657 119.070 0.022 0.000 2.756 421 H HA -0.140 4.415 4.556 -0.002 0.000 0.315 421 H C -0.361 174.927 175.328 -0.067 0.000 1.210 421 H CA 0.840 56.878 56.048 -0.016 0.000 1.150 421 H CB -1.094 28.649 29.762 -0.030 0.000 1.463 421 H HN 0.461 nan 8.280 nan 0.000 0.427 422 N N -0.552 118.180 118.700 0.054 0.000 2.555 422 N HA 0.001 4.740 4.740 -0.002 0.000 0.265 422 N C 0.453 175.961 175.510 -0.003 0.000 1.135 422 N CA -0.541 52.479 53.050 -0.051 0.000 0.925 422 N CB 0.903 39.407 38.487 0.029 0.000 1.662 422 N HN 0.114 nan 8.380 nan 0.000 0.489 423 Y N 1.079 121.306 120.300 -0.122 0.000 2.193 423 Y HA -0.224 4.324 4.550 -0.002 0.000 0.285 423 Y C 1.002 176.761 175.900 -0.235 0.000 1.166 423 Y CA 1.309 59.269 58.100 -0.232 0.000 1.181 423 Y CB -0.003 38.160 38.460 -0.495 0.000 0.976 423 Y HN 0.570 nan 8.280 nan 0.000 0.520 424 Y N 0.493 120.815 120.300 0.036 0.000 2.529 424 Y HA -0.020 4.529 4.550 -0.002 0.000 0.290 424 Y C 0.954 176.969 175.900 0.192 0.000 1.177 424 Y CA -0.199 57.883 58.100 -0.030 0.000 1.305 424 Y CB -0.429 37.881 38.460 -0.250 0.000 1.047 424 Y HN 0.058 nan 8.280 nan 0.000 0.522 425 E N 1.059 121.448 120.200 0.314 0.000 2.608 425 E HA -0.151 4.198 4.350 -0.002 0.000 0.259 425 E C -1.356 175.517 176.600 0.455 0.000 0.951 425 E CA 0.370 56.954 56.400 0.307 0.000 0.945 425 E CB 0.244 30.104 29.700 0.267 0.000 0.916 425 E HN 0.351 nan 8.360 nan 0.000 0.477 426 Y N 2.378 122.732 120.300 0.090 0.000 2.441 426 Y HA 0.288 4.837 4.550 -0.002 0.000 0.334 426 Y C -1.419 174.260 175.900 -0.369 0.000 1.061 426 Y CA -0.551 57.491 58.100 -0.097 0.000 1.032 426 Y CB 1.807 40.305 38.460 0.064 0.000 1.266 426 Y HN 0.391 nan 8.280 nan 0.000 0.441 427 S N 3.251 118.086 115.700 -1.442 0.000 2.521 427 S HA 0.500 4.968 4.470 -0.002 0.000 0.295 427 S C -0.825 172.917 174.600 -1.431 0.000 1.098 427 S CA -0.857 56.663 58.200 -1.133 0.000 0.999 427 S CB 1.422 64.135 63.200 -0.812 0.000 1.034 427 S HN 0.772 nan 8.310 nan 0.000 0.483 428 S N 2.666 117.856 115.700 -0.849 0.000 2.585 428 S HA 0.262 4.731 4.470 -0.002 0.000 0.273 428 S C -1.990 172.419 174.600 -0.319 0.000 1.339 428 S CA -0.778 57.132 58.200 -0.483 0.000 1.028 428 S CB 0.231 63.379 63.200 -0.087 0.000 0.906 428 S HN 0.349 nan 8.310 nan 0.000 0.528 429 P HA -0.157 nan 4.420 nan 0.000 0.216 429 P C 1.407 178.673 177.300 -0.057 0.000 1.150 429 P CA 1.501 64.547 63.100 -0.090 0.000 0.843 429 P CB 0.041 31.721 31.700 -0.032 0.000 0.787 430 E N -0.029 120.148 120.200 -0.039 0.000 2.051 430 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 430 E C 1.831 178.424 176.600 -0.011 0.000 0.991 430 E CA 1.147 57.544 56.400 -0.004 0.000 0.799 430 E CB -0.227 29.481 29.700 0.013 0.000 0.748 430 E HN 0.263 nan 8.360 nan 0.000 0.449 431 E N 0.319 120.478 120.200 -0.070 0.000 2.085 431 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 431 E C 2.158 178.707 176.600 -0.086 0.000 0.994 431 E CA 1.299 57.640 56.400 -0.097 0.000 0.801 431 E CB -0.087 29.514 29.700 -0.164 0.000 0.743 431 E HN 0.362 nan 8.360 nan 0.000 0.453 432 I N 0.796 121.302 120.570 -0.107 0.000 2.179 432 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 432 I C 2.519 178.654 176.117 0.029 0.000 1.088 432 I CA 1.185 62.446 61.300 -0.065 0.000 1.357 432 I CB -0.100 37.846 38.000 -0.090 0.000 1.051 432 I HN 0.091 nan 8.210 nan 0.000 0.409 433 E N 0.885 121.112 120.200 0.045 0.000 2.110 433 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 433 E C 1.918 178.628 176.600 0.184 0.000 0.988 433 E CA 1.254 57.730 56.400 0.126 0.000 0.804 433 E CB 0.107 29.861 29.700 0.091 0.000 0.745 433 E HN 0.393 nan 8.360 nan 0.000 0.458 434 N N -0.136 118.655 118.700 0.152 0.000 2.120 434 N HA -0.125 4.613 4.740 -0.002 0.000 0.188 434 N C 1.756 177.354 175.510 0.146 0.000 1.024 434 N CA 1.340 54.535 53.050 0.242 0.000 0.852 434 N CB -0.795 37.797 38.487 0.174 0.000 1.003 434 N HN 0.277 nan 8.380 nan 0.000 0.424 435 G N 0.075 108.911 108.800 0.060 0.000 2.422 435 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 435 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 435 G C 1.402 176.348 174.900 0.076 0.000 1.146 435 G CA 0.303 45.423 45.100 0.034 0.000 0.769 435 G HN 0.298 nan 8.290 nan 0.000 0.547 436 F N 1.603 121.542 119.950 -0.017 0.000 2.102 436 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 436 F C 2.593 178.375 175.800 -0.029 0.000 1.105 436 F CA 1.695 59.676 58.000 -0.033 0.000 1.239 436 F CB -0.209 38.770 39.000 -0.036 0.000 0.991 436 F HN 0.049 nan 8.300 nan 0.000 0.474 437 K N -0.152 120.145 120.400 -0.170 0.000 2.063 437 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 437 K C 2.008 178.486 176.600 -0.202 0.000 1.048 437 K CA 1.640 57.780 56.287 -0.245 0.000 0.928 437 K CB -0.449 32.031 32.500 -0.032 0.000 0.713 437 K HN 0.206 nan 8.250 nan 0.000 0.442 438 V N 1.222 121.095 119.914 -0.067 0.000 2.358 438 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 438 V C 2.091 178.089 176.094 -0.161 0.000 1.047 438 V CA 1.307 63.570 62.300 -0.061 0.000 1.035 438 V CB -0.360 31.461 31.823 -0.003 0.000 0.658 438 V HN 0.259 nan 8.190 nan 0.000 0.452 439 L N -0.105 121.003 121.223 -0.192 0.000 2.012 439 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 439 L C 2.244 178.917 176.870 -0.330 0.000 1.073 439 L CA 2.007 56.708 54.840 -0.232 0.000 0.748 439 L CB -0.676 41.296 42.059 -0.146 0.000 0.891 439 L HN 0.294 nan 8.230 nan 0.000 0.431 440 L N -0.728 120.214 121.223 -0.469 0.000 1.989 440 L HA -0.236 4.103 4.340 -0.002 0.000 0.211 440 L C 2.492 179.205 176.870 -0.261 0.000 1.071 440 L CA 1.828 56.394 54.840 -0.457 0.000 0.749 440 L CB -0.996 40.634 42.059 -0.715 0.000 0.890 440 L HN 0.362 nan 8.230 nan 0.000 0.431 441 Q N -0.308 119.351 119.800 -0.236 0.000 2.124 441 Q HA -0.075 4.264 4.340 -0.002 0.000 0.202 441 Q C 2.279 178.192 176.000 -0.144 0.000 0.977 441 Q CA 1.742 57.457 55.803 -0.147 0.000 0.850 441 Q CB -0.636 28.034 28.738 -0.113 0.000 0.901 441 Q HN 0.675 nan 8.270 nan 0.000 0.429 442 A N 0.157 122.839 122.820 -0.230 0.000 1.902 442 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 442 A C 2.192 179.482 177.584 -0.490 0.000 1.181 442 A CA 1.179 53.013 52.037 -0.340 0.000 0.623 442 A CB -0.627 18.108 19.000 -0.443 0.000 0.818 442 A HN 0.361 nan 8.150 nan 0.000 0.443 443 I N -0.326 119.964 120.570 -0.467 0.000 2.142 443 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 443 I C 2.309 178.448 176.117 0.037 0.000 1.078 443 I CA 1.402 62.541 61.300 -0.268 0.000 1.343 443 I CB -0.343 37.600 38.000 -0.095 0.000 1.046 443 I HN 0.305 nan 8.210 nan 0.000 0.405 444 I N 0.889 121.496 120.570 0.061 0.000 2.151 444 I HA -0.370 3.799 4.170 -0.002 0.000 0.243 444 I C 2.094 178.282 176.117 0.118 0.000 1.080 444 I CA 2.039 63.413 61.300 0.124 0.000 1.339 444 I CB -0.719 37.319 38.000 0.062 0.000 1.039 444 I HN 0.322 nan 8.210 nan 0.000 0.409 445 N N -0.343 118.401 118.700 0.074 0.000 2.069 445 N HA -0.272 4.467 4.740 -0.002 0.000 0.191 445 N C 1.993 177.624 175.510 0.202 0.000 1.031 445 N CA 1.371 54.490 53.050 0.114 0.000 0.852 445 N CB -0.297 38.241 38.487 0.085 0.000 1.018 445 N HN 0.299 nan 8.380 nan 0.000 0.423 446 Y N 1.842 122.207 120.300 0.108 0.000 2.145 446 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 446 Y C 2.090 178.147 175.900 0.261 0.000 1.145 446 Y CA 1.604 59.849 58.100 0.241 0.000 1.148 446 Y CB -0.462 38.195 38.460 0.328 0.000 0.981 446 Y HN 0.037 nan 8.280 nan 0.000 0.507 447 D N -0.553 119.980 120.400 0.222 0.000 2.123 447 D HA -0.216 4.423 4.640 -0.002 0.000 0.196 447 D C 1.736 178.100 176.300 0.107 0.000 0.992 447 D CA 1.758 55.859 54.000 0.169 0.000 0.833 447 D CB -0.186 40.752 40.800 0.231 0.000 0.954 447 D HN 0.287 nan 8.370 nan 0.000 0.455 448 N N -0.846 117.925 118.700 0.119 0.000 2.166 448 N HA -0.191 4.548 4.740 -0.002 0.000 0.186 448 N C 1.533 177.089 175.510 0.076 0.000 1.019 448 N CA 0.797 53.907 53.050 0.100 0.000 0.856 448 N CB -0.564 37.992 38.487 0.115 0.000 0.993 448 N HN 0.455 nan 8.380 nan 0.000 0.426 449 Y N 1.792 122.060 120.300 -0.053 0.000 2.242 449 Y HA -0.036 4.513 4.550 -0.002 0.000 0.291 449 Y C 2.187 177.988 175.900 -0.166 0.000 1.137 449 Y CA 1.266 59.312 58.100 -0.090 0.000 1.181 449 Y CB -0.014 38.393 38.460 -0.088 0.000 0.989 449 Y HN -0.097 nan 8.280 nan 0.000 0.527 450 R N -0.286 119.926 120.500 -0.480 0.000 2.127 450 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 450 R C 2.099 178.199 176.300 -0.333 0.000 1.134 450 R CA 1.540 57.285 56.100 -0.591 0.000 0.975 450 R CB -0.544 29.361 30.300 -0.657 0.000 0.865 450 R HN 0.299 nan 8.270 nan 0.000 0.447 451 V N 1.319 121.179 119.914 -0.089 0.000 2.261 451 V HA -0.263 3.855 4.120 -0.002 0.000 0.246 451 V C 2.234 178.171 176.094 -0.261 0.000 1.047 451 V CA 1.899 64.153 62.300 -0.078 0.000 1.015 451 V CB -0.400 31.412 31.823 -0.020 0.000 0.642 451 V HN 0.267 nan 8.190 nan 0.000 0.446 452 I N -0.353 120.118 120.570 -0.164 0.000 2.252 452 I HA -0.226 3.942 4.170 -0.002 0.000 0.245 452 I C 2.752 178.763 176.117 -0.176 0.000 1.102 452 I CA 1.701 62.951 61.300 -0.084 0.000 1.385 452 I CB -0.491 37.497 38.000 -0.020 0.000 1.064 452 I HN 0.217 nan 8.210 nan 0.000 0.414 453 R N 1.348 121.633 120.500 -0.358 0.000 2.091 453 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 453 R C 2.308 178.535 176.300 -0.121 0.000 1.136 453 R CA 1.808 57.742 56.100 -0.276 0.000 0.959 453 R CB -0.558 29.408 30.300 -0.557 0.000 0.856 453 R HN 0.420 nan 8.270 nan 0.000 0.437 454 G N -0.314 108.369 108.800 -0.195 0.000 2.432 454 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 454 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 454 G C 1.022 175.870 174.900 -0.087 0.000 1.135 454 G CA 0.634 45.665 45.100 -0.116 0.000 0.767 454 G HN 0.379 nan 8.290 nan 0.000 0.550 455 H N -0.376 118.664 119.070 -0.051 0.000 2.428 455 H HA 0.003 4.558 4.556 -0.002 0.000 0.296 455 H C 2.457 177.697 175.328 -0.146 0.000 1.062 455 H CA 1.458 57.461 56.048 -0.074 0.000 1.350 455 H CB -0.048 29.671 29.762 -0.071 0.000 1.403 455 H HN 0.512 nan 8.280 nan 0.000 0.533 456 Q N -0.256 119.454 119.800 -0.149 0.000 2.123 456 Q HA -0.015 4.324 4.340 -0.002 0.000 0.196 456 Q C -0.437 175.186 176.000 -0.628 0.000 0.958 456 Q CA 0.714 56.228 55.803 -0.483 0.000 0.841 456 Q CB 0.387 28.650 28.738 -0.792 0.000 0.915 456 Q HN 0.146 nan 8.270 nan 0.000 0.455 457 F N 1.511 121.465 119.950 0.007 0.000 2.443 457 F HA 0.449 4.974 4.527 -0.002 0.000 0.369 457 F C -2.011 173.791 175.800 0.004 0.000 1.090 457 F CA -2.596 55.407 58.000 0.006 0.000 1.129 457 F CB 0.791 39.790 39.000 -0.001 0.000 1.367 457 F HN 0.037 nan 8.300 nan 0.000 0.465 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.161 63.100 0.102 0.000 0.800 458 P CB 0.000 31.745 31.700 0.075 0.000 0.726