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 2aeq_1_A DATA FIRST_RESID 82 DATA SEQUENCE AEYRNWSKPQ cKITGFAPFS KDNSIRLSAG GDIWVTREPY VScDPDKcYQ DATA SEQUENCE FALGQGTTLN NRHSNDTVHD RTPYRTLLMN ELGVPFHLGT KQVcIAWSSS DATA SEQUENCE ScHDGKAWLH VcVTGHDENA TASFIYDGRL VDSIGSWSKK ILRTQESEcV DATA SEQUENCE cINGTcTVVM TDGSASGRAD TKILFIEEGK IVHISPLSGS AQHVEEcScY DATA SEQUENCE PRYPGVRcVc RDNWKGSNRP IVDINVKDYS IVSSYVcSGL VGDTPRKNDS DATA SEQUENCE SSSSHcLNPN NEEGGHGVKG WAFDDGNDVW MGRTISEKFR SGYETFKVIE DATA SEQUENCE GWSKPNSKLQ INRQVIVDRG NRSGYSGIFS VEGKScINRc FYVELIRGRK DATA SEQUENCE QETEVWWTSN SIVVFcGTSG TYGTGSWPDG ADINLMPI 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.498 177.584 -0.144 0.000 1.274 82 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 82 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 83 E N -1.267 118.840 120.200 -0.155 0.000 2.449 83 E HA 0.568 4.918 4.350 -0.000 0.000 0.278 83 E C -1.695 174.796 176.600 -0.181 0.000 0.992 83 E CA -0.725 55.522 56.400 -0.254 0.000 0.807 83 E CB 1.234 30.830 29.700 -0.173 0.000 1.350 83 E HN 0.500 nan 8.360 nan 0.000 0.462 84 Y N 0.957 121.251 120.300 -0.011 0.000 2.578 84 Y HA 0.063 4.613 4.550 -0.000 0.000 0.339 84 Y C 0.737 176.610 175.900 -0.045 0.000 1.231 84 Y CA 0.280 58.377 58.100 -0.005 0.000 1.461 84 Y CB 0.311 38.785 38.460 0.024 0.000 1.323 84 Y HN 0.111 nan 8.280 nan 0.000 0.590 85 R N 2.215 122.788 120.500 0.123 0.000 2.308 85 R HA 0.146 4.486 4.340 -0.000 0.000 0.305 85 R C -0.022 176.270 176.300 -0.014 0.000 1.053 85 R CA -0.329 55.682 56.100 -0.149 0.000 0.957 85 R CB 0.415 30.481 30.300 -0.391 0.000 1.022 85 R HN 0.748 nan 8.270 nan 0.000 0.461 86 N N 0.774 119.429 118.700 -0.075 0.000 2.197 86 N HA -0.008 4.732 4.740 -0.000 0.000 0.228 86 N C -0.797 174.842 175.510 0.214 0.000 1.212 86 N CA -0.686 52.460 53.050 0.160 0.000 0.883 86 N CB 0.088 38.641 38.487 0.109 0.000 1.107 86 N HN 0.613 nan 8.380 nan 0.000 0.519 87 W N 1.749 123.065 121.300 0.028 0.000 7.245 87 W HA -0.238 4.422 4.660 -0.000 0.000 0.405 87 W C -0.125 176.350 176.519 -0.073 0.000 1.514 87 W CA 0.570 57.925 57.345 0.017 0.000 1.171 87 W CB -2.647 26.870 29.460 0.095 0.000 2.684 87 W HN 0.320 nan 8.180 nan 0.000 1.666 88 S N -0.305 115.281 115.700 -0.191 0.000 3.965 88 S HA 0.563 5.033 4.470 -0.000 0.000 0.195 88 S C 0.238 174.727 174.600 -0.186 0.000 1.449 88 S CA -0.671 57.253 58.200 -0.461 0.000 0.965 88 S CB 0.375 63.002 63.200 -0.956 0.000 1.459 88 S HN 0.285 nan 8.310 nan 0.000 0.476 89 K N 0.914 121.297 120.400 -0.029 0.000 2.512 89 K HA 0.559 4.879 4.320 -0.000 0.000 0.263 89 K C -3.191 173.439 176.600 0.051 0.000 0.966 89 K CA -2.267 54.018 56.287 -0.002 0.000 0.851 89 K CB 1.560 34.056 32.500 -0.007 0.000 1.395 89 K HN 0.135 nan 8.250 nan 0.000 0.440 90 P HA 0.019 nan 4.420 nan 0.000 0.274 90 P C -1.243 176.084 177.300 0.046 0.000 1.231 90 P CA -0.425 62.706 63.100 0.051 0.000 0.790 90 P CB 0.513 32.235 31.700 0.037 0.000 0.951 91 Q N 1.910 121.740 119.800 0.050 0.000 2.307 91 Q HA 0.128 4.468 4.340 -0.000 0.000 0.261 91 Q C -0.585 175.418 176.000 0.005 0.000 1.051 91 Q CA -0.377 55.438 55.803 0.020 0.000 0.911 91 Q CB -0.103 28.658 28.738 0.038 0.000 1.227 91 Q HN 0.495 nan 8.270 nan 0.000 0.418 92 c N 4.286 122.868 118.600 -0.029 0.000 2.740 92 c HA -0.044 4.526 4.570 -0.000 0.000 0.399 92 c C 0.541 174.623 174.090 -0.013 0.000 1.257 92 c CA -0.162 56.148 56.329 -0.032 0.000 1.844 92 c CB -0.278 42.190 42.510 -0.069 0.000 2.682 92 c HN 0.677 nan 8.230 nan 0.000 0.661 93 K N 3.069 123.471 120.400 0.003 0.000 2.322 93 K HA 0.456 4.776 4.320 -0.000 0.000 0.283 93 K C -0.197 176.401 176.600 -0.004 0.000 1.042 93 K CA 0.435 56.743 56.287 0.035 0.000 0.958 93 K CB 0.415 32.939 32.500 0.040 0.000 0.984 93 K HN 0.693 nan 8.250 nan 0.000 0.473 94 I N -0.436 120.140 120.570 0.009 0.000 2.478 94 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 94 I C 0.281 176.362 176.117 -0.060 0.000 1.042 94 I CA -0.756 60.458 61.300 -0.145 0.000 1.067 94 I CB 2.001 39.750 38.000 -0.418 0.000 1.233 94 I HN 0.259 nan 8.210 nan 0.000 0.431 95 T N 3.232 117.787 114.554 0.002 0.000 3.100 95 T HA 0.484 4.834 4.350 -0.000 0.000 0.253 95 T C 0.802 175.665 174.700 0.272 0.000 1.118 95 T CA 0.459 62.688 62.100 0.215 0.000 1.058 95 T CB 0.151 69.130 68.868 0.184 0.000 0.953 95 T HN 1.055 nan 8.240 nan 0.000 0.515 96 G N 0.591 109.188 108.800 -0.339 0.000 2.398 96 G HA2 0.420 4.379 3.960 -0.000 0.000 0.251 96 G HA3 0.420 4.379 3.960 -0.000 0.000 0.251 96 G C -2.083 172.085 174.900 -1.221 0.000 1.277 96 G CA -1.030 43.592 45.100 -0.797 0.000 0.927 96 G HN 0.124 nan 8.290 nan 0.000 0.477 97 F N 0.447 120.219 119.950 -0.297 0.000 2.603 97 F HA 0.886 5.413 4.527 -0.000 0.000 0.317 97 F C 0.582 176.376 175.800 -0.010 0.000 1.066 97 F CA -0.275 57.683 58.000 -0.070 0.000 0.941 97 F CB 2.385 41.496 39.000 0.185 0.000 1.291 97 F HN 0.869 nan 8.300 nan 0.000 0.472 98 A N 1.264 124.219 122.820 0.225 0.000 2.413 98 A HA 0.876 5.196 4.320 -0.000 0.000 0.307 98 A C -2.969 174.431 177.584 -0.307 0.000 1.087 98 A CA -2.211 49.868 52.037 0.069 0.000 0.750 98 A CB 1.351 20.370 19.000 0.032 0.000 1.296 98 A HN 0.439 nan 8.150 nan 0.000 0.423 99 P HA 0.131 nan 4.420 nan 0.000 0.264 99 P C -0.340 176.592 177.300 -0.613 0.000 1.183 99 P CA 0.584 62.846 63.100 -1.396 0.000 0.763 99 P CB 0.212 31.293 31.700 -1.032 0.000 0.807 100 F N 1.605 121.095 119.950 -0.766 0.000 2.658 100 F HA 0.366 4.893 4.527 -0.000 0.000 0.293 100 F C 0.189 175.814 175.800 -0.291 0.000 0.986 100 F CA 0.473 58.242 58.000 -0.385 0.000 1.182 100 F CB 0.517 39.367 39.000 -0.250 0.000 0.965 100 F HN 0.299 nan 8.300 nan 0.000 0.659 101 S N 0.396 115.840 115.700 -0.428 0.000 2.580 101 S HA 0.492 4.962 4.470 -0.000 0.000 0.281 101 S C -1.793 172.658 174.600 -0.248 0.000 1.129 101 S CA -0.690 57.259 58.200 -0.418 0.000 0.862 101 S CB 1.311 64.187 63.200 -0.540 0.000 1.090 101 S HN 0.259 nan 8.310 nan 0.000 0.451 102 K N 1.661 121.942 120.400 -0.198 0.000 2.543 102 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 102 K C -1.225 175.313 176.600 -0.103 0.000 0.934 102 K CA -0.496 55.732 56.287 -0.097 0.000 0.810 102 K CB 1.192 33.667 32.500 -0.042 0.000 1.315 102 K HN 0.609 nan 8.250 nan 0.000 0.433 103 D N 2.220 122.570 120.400 -0.084 0.000 2.440 103 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 103 D C -0.599 175.665 176.300 -0.061 0.000 1.150 103 D CA -0.218 53.715 54.000 -0.111 0.000 0.832 103 D CB -0.295 40.389 40.800 -0.192 0.000 0.992 103 D HN 0.685 nan 8.370 nan 0.000 0.502 104 N N 0.418 119.112 118.700 -0.009 0.000 2.664 104 N HA -0.265 4.474 4.740 -0.000 0.000 0.253 104 N C 0.837 176.354 175.510 0.011 0.000 0.998 104 N CA 0.884 53.945 53.050 0.019 0.000 0.796 104 N CB -1.189 37.311 38.487 0.020 0.000 0.955 104 N HN 0.098 nan 8.380 nan 0.000 0.545 105 S N 0.076 115.779 115.700 0.006 0.000 2.389 105 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 105 S C 1.900 176.508 174.600 0.013 0.000 1.048 105 S CA 1.280 59.488 58.200 0.013 0.000 1.117 105 S CB -0.049 63.178 63.200 0.046 0.000 1.020 105 S HN 0.380 nan 8.310 nan 0.000 0.430 106 I N 1.721 122.308 120.570 0.028 0.000 2.118 106 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 106 I C 2.446 178.564 176.117 0.002 0.000 1.070 106 I CA 1.614 62.914 61.300 0.001 0.000 1.327 106 I CB -1.455 36.593 38.000 0.080 0.000 1.034 106 I HN 0.324 nan 8.210 nan 0.000 0.405 107 R N 0.409 120.931 120.500 0.036 0.000 2.096 107 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 107 R C 2.381 178.688 176.300 0.011 0.000 1.139 107 R CA 1.224 57.346 56.100 0.036 0.000 0.952 107 R CB -0.541 29.785 30.300 0.045 0.000 0.854 107 R HN 0.353 nan 8.270 nan 0.000 0.436 108 L N 0.499 121.723 121.223 0.002 0.000 2.131 108 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 108 L C 2.314 179.171 176.870 -0.022 0.000 1.092 108 L CA 1.061 55.896 54.840 -0.007 0.000 0.759 108 L CB -0.319 41.737 42.059 -0.006 0.000 0.903 108 L HN 0.168 nan 8.230 nan 0.000 0.435 109 S N 0.115 115.787 115.700 -0.046 0.000 2.419 109 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 109 S C 2.140 176.692 174.600 -0.080 0.000 1.016 109 S CA 1.048 59.195 58.200 -0.089 0.000 0.974 109 S CB -0.300 62.789 63.200 -0.185 0.000 0.786 109 S HN 0.517 nan 8.310 nan 0.000 0.492 110 A N 0.853 123.645 122.820 -0.047 0.000 2.186 110 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 110 A C 1.322 178.900 177.584 -0.010 0.000 1.159 110 A CA 1.232 53.260 52.037 -0.015 0.000 0.680 110 A CB -0.348 18.662 19.000 0.017 0.000 0.787 110 A HN 0.533 nan 8.150 nan 0.000 0.467 111 G N -1.592 107.197 108.800 -0.018 0.000 4.220 111 G HA2 0.569 4.529 3.960 -0.000 0.000 0.256 111 G HA3 0.569 4.529 3.960 -0.000 0.000 0.256 111 G C -0.180 174.708 174.900 -0.020 0.000 1.520 111 G CA 0.435 45.526 45.100 -0.014 0.000 0.608 111 G HN 1.318 nan 8.290 nan 0.000 0.415 112 G N 0.596 109.379 108.800 -0.028 0.000 2.270 112 G HA2 0.342 4.302 3.960 -0.000 0.000 0.295 112 G HA3 0.342 4.302 3.960 -0.000 0.000 0.295 112 G C -1.206 173.676 174.900 -0.031 0.000 1.732 112 G CA -0.990 44.095 45.100 -0.025 0.000 0.909 112 G HN 0.078 nan 8.290 nan 0.000 0.730 113 D N 2.140 122.521 120.400 -0.033 0.000 2.357 113 D HA 0.196 4.836 4.640 -0.000 0.000 0.265 113 D C 0.686 176.976 176.300 -0.016 0.000 1.334 113 D CA 0.459 54.427 54.000 -0.054 0.000 0.984 113 D CB 0.794 41.550 40.800 -0.072 0.000 1.077 113 D HN 0.182 nan 8.370 nan 0.000 0.514 114 I N 1.551 122.110 120.570 -0.019 0.000 2.530 114 I HA 0.249 4.419 4.170 -0.000 0.000 0.297 114 I C 0.494 176.655 176.117 0.074 0.000 1.011 114 I CA -0.950 60.394 61.300 0.073 0.000 1.107 114 I CB 0.918 38.951 38.000 0.055 0.000 1.285 114 I HN 0.205 nan 8.210 nan 0.000 0.436 115 W N 4.198 125.508 121.300 0.016 0.000 2.089 115 W HA 0.217 4.877 4.660 -0.000 0.000 0.355 115 W C 0.248 176.753 176.519 -0.024 0.000 1.305 115 W CA 0.172 57.511 57.345 -0.010 0.000 1.281 115 W CB 0.282 29.731 29.460 -0.018 0.000 1.183 115 W HN 0.086 nan 8.180 nan 0.000 0.604 116 V N 2.491 122.567 119.914 0.269 0.000 2.394 116 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 116 V C 0.384 176.589 176.094 0.184 0.000 1.031 116 V CA -0.444 61.953 62.300 0.161 0.000 0.881 116 V CB 0.689 32.590 31.823 0.129 0.000 0.982 116 V HN 0.664 nan 8.190 nan 0.000 0.451 117 T N 3.194 117.825 114.554 0.128 0.000 2.626 117 T HA 0.845 5.195 4.350 -0.000 0.000 0.279 117 T C -0.507 174.233 174.700 0.066 0.000 0.983 117 T CA -0.966 61.167 62.100 0.054 0.000 1.059 117 T CB 2.458 71.299 68.868 -0.045 0.000 1.396 117 T HN 0.551 nan 8.240 nan 0.000 0.519 118 R N -0.806 119.709 120.500 0.025 0.000 3.288 118 R HA 0.269 4.609 4.340 -0.000 0.000 0.284 118 R C -1.531 174.788 176.300 0.031 0.000 0.967 118 R CA -0.652 55.465 56.100 0.029 0.000 0.836 118 R CB 0.445 30.756 30.300 0.019 0.000 1.344 118 R HN 0.879 nan 8.270 nan 0.000 0.534 119 E N -0.471 119.755 120.200 0.043 0.000 2.320 119 E HA -0.146 4.203 4.350 -0.000 0.000 0.234 119 E C -2.480 174.245 176.600 0.209 0.000 1.183 119 E CA 0.979 57.486 56.400 0.178 0.000 0.713 119 E CB -1.068 28.745 29.700 0.189 0.000 1.226 119 E HN 0.295 nan 8.360 nan 0.000 0.382 120 P HA 0.360 nan 4.420 nan 0.000 0.277 120 P C -0.480 176.766 177.300 -0.091 0.000 1.271 120 P CA -0.188 62.915 63.100 0.006 0.000 0.795 120 P CB 0.719 32.420 31.700 0.001 0.000 1.101 121 Y N -3.287 116.741 120.300 -0.453 0.000 2.851 121 Y HA 0.567 5.117 4.550 -0.000 0.000 0.359 121 Y C -2.278 173.391 175.900 -0.385 0.000 1.231 121 Y CA -1.365 56.217 58.100 -0.863 0.000 1.106 121 Y CB 0.264 38.562 38.460 -0.269 0.000 1.409 121 Y HN 0.305 nan 8.280 nan 0.000 0.454 122 V N 1.771 121.645 119.914 -0.067 0.000 2.612 122 V HA 0.755 4.875 4.120 -0.000 0.000 0.301 122 V C -1.461 174.643 176.094 0.015 0.000 1.059 122 V CA 0.167 62.405 62.300 -0.105 0.000 0.886 122 V CB 1.358 32.849 31.823 -0.553 0.000 1.007 122 V HN 1.138 nan 8.190 nan 0.000 0.426 123 S N 5.581 121.553 115.700 0.453 0.000 2.532 123 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 123 S C -0.891 174.143 174.600 0.724 0.000 1.083 123 S CA -0.406 58.146 58.200 0.586 0.000 1.025 123 S CB 1.478 65.112 63.200 0.723 0.000 1.056 123 S HN 1.104 nan 8.310 nan 0.000 0.494 124 c N 4.039 123.004 118.600 0.608 0.000 2.396 124 c HA 0.692 5.262 4.570 -0.000 0.000 0.321 124 c C -0.291 174.010 174.090 0.351 0.000 1.233 124 c CA -0.641 56.005 56.329 0.530 0.000 1.440 124 c CB 0.158 42.954 42.510 0.476 0.000 2.110 124 c HN 1.075 nan 8.230 nan 0.000 0.473 125 D N 5.416 125.976 120.400 0.267 0.000 2.478 125 D HA 0.364 5.004 4.640 -0.000 0.000 0.274 125 D C -1.760 174.487 176.300 -0.088 0.000 1.234 125 D CA -1.286 52.614 54.000 -0.167 0.000 1.069 125 D CB -0.021 40.412 40.800 -0.612 0.000 1.113 125 D HN 0.334 nan 8.370 nan 0.000 0.571 126 P HA 0.007 nan 4.420 nan 0.000 0.239 126 P C -0.308 176.955 177.300 -0.063 0.000 1.184 126 P CA 0.744 63.775 63.100 -0.116 0.000 0.760 126 P CB 0.342 31.962 31.700 -0.132 0.000 0.884 127 D N -0.432 119.948 120.400 -0.034 0.000 2.526 127 D HA 0.082 4.722 4.640 -0.000 0.000 0.293 127 D C 0.792 177.094 176.300 0.003 0.000 1.081 127 D CA 0.722 54.716 54.000 -0.010 0.000 0.924 127 D CB 0.970 41.768 40.800 -0.003 0.000 1.498 127 D HN 0.366 nan 8.370 nan 0.000 0.497 128 K N -0.581 119.829 120.400 0.017 0.000 2.556 128 K HA 0.568 4.888 4.320 -0.000 0.000 0.274 128 K C -1.069 175.497 176.600 -0.056 0.000 0.966 128 K CA -0.703 55.545 56.287 -0.066 0.000 0.865 128 K CB 1.673 34.045 32.500 -0.213 0.000 1.444 128 K HN -0.155 nan 8.250 nan 0.000 0.433 129 c N 0.533 119.081 118.600 -0.086 0.000 2.396 129 c HA 0.605 5.175 4.570 -0.000 0.000 0.359 129 c C -0.884 173.002 174.090 -0.340 0.000 1.307 129 c CA -0.110 56.243 56.329 0.041 0.000 2.392 129 c CB -0.455 42.140 42.510 0.141 0.000 2.245 129 c HN 0.724 nan 8.230 nan 0.000 0.615 130 Y N -0.472 119.837 120.300 0.016 0.000 2.513 130 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 130 Y C -0.410 175.289 175.900 -0.336 0.000 1.055 130 Y CA -0.764 57.194 58.100 -0.236 0.000 1.020 130 Y CB 1.033 39.229 38.460 -0.439 0.000 1.301 130 Y HN 0.622 nan 8.280 nan 0.000 0.453 131 Q N 1.898 121.524 119.800 -0.290 0.000 2.290 131 Q HA 0.715 5.055 4.340 -0.000 0.000 0.259 131 Q C -1.650 174.180 176.000 -0.283 0.000 0.941 131 Q CA -0.557 55.096 55.803 -0.250 0.000 0.912 131 Q CB 1.510 30.089 28.738 -0.265 0.000 1.244 131 Q HN 0.439 nan 8.270 nan 0.000 0.441 132 F N 0.971 120.706 119.950 -0.359 0.000 2.483 132 F HA 0.880 5.407 4.527 -0.000 0.000 0.329 132 F C 0.161 175.650 175.800 -0.517 0.000 1.064 132 F CA -0.755 56.904 58.000 -0.568 0.000 0.986 132 F CB 2.089 40.349 39.000 -1.232 0.000 1.218 132 F HN 0.820 nan 8.300 nan 0.000 0.484 133 A N 0.868 123.430 122.820 -0.430 0.000 2.586 133 A HA 0.739 5.058 4.320 -0.000 0.000 0.290 133 A C -2.290 175.058 177.584 -0.392 0.000 1.086 133 A CA -0.611 51.183 52.037 -0.405 0.000 0.665 133 A CB 1.201 19.850 19.000 -0.584 0.000 1.279 133 A HN 0.552 nan 8.150 nan 0.000 0.423 134 L N 2.180 123.270 121.223 -0.221 0.000 2.360 134 L HA 0.525 4.864 4.340 -0.000 0.000 0.265 134 L C 1.084 177.866 176.870 -0.146 0.000 1.066 134 L CA 0.336 55.087 54.840 -0.150 0.000 0.929 134 L CB 0.473 42.532 42.059 0.001 0.000 1.306 134 L HN 1.006 nan 8.230 nan 0.000 0.434 135 G N 1.558 110.195 108.800 -0.272 0.000 2.732 135 G HA2 0.115 4.075 3.960 -0.000 0.000 0.244 135 G HA3 0.115 4.075 3.960 -0.000 0.000 0.244 135 G C 0.268 175.236 174.900 0.113 0.000 1.226 135 G CA -0.273 44.764 45.100 -0.105 0.000 0.860 135 G HN 0.565 nan 8.290 nan 0.000 0.583 136 Q N 0.030 119.987 119.800 0.261 0.000 2.165 136 Q HA 0.218 4.558 4.340 -0.000 0.000 0.245 136 Q C 1.232 177.402 176.000 0.283 0.000 0.841 136 Q CA 0.300 56.252 55.803 0.249 0.000 1.078 136 Q CB 0.889 29.756 28.738 0.216 0.000 1.169 136 Q HN 1.158 nan 8.270 nan 0.000 0.475 137 G N 1.712 110.742 108.800 0.383 0.000 2.249 137 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.273 137 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.273 137 G C 0.145 175.016 174.900 -0.048 0.000 1.036 137 G CA 1.235 46.479 45.100 0.241 0.000 0.824 137 G HN 0.419 nan 8.290 nan 0.000 0.504 138 T N -1.720 112.764 114.554 -0.118 0.000 2.722 138 T HA 0.672 5.022 4.350 -0.000 0.000 0.314 138 T C 0.060 174.574 174.700 -0.310 0.000 1.675 138 T CA 0.890 62.828 62.100 -0.270 0.000 1.003 138 T CB 1.002 69.830 68.868 -0.068 0.000 1.602 138 T HN 1.263 nan 8.240 nan 0.000 0.496 139 T N 1.134 115.500 114.554 -0.314 0.000 2.944 139 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 139 T C 1.485 176.099 174.700 -0.144 0.000 1.010 139 T CA -0.638 61.309 62.100 -0.255 0.000 1.025 139 T CB 1.293 69.985 68.868 -0.294 0.000 1.079 139 T HN 0.608 nan 8.240 nan 0.000 0.516 140 L N 0.517 121.638 121.223 -0.170 0.000 1.994 140 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 140 L C 1.319 178.060 176.870 -0.215 0.000 1.071 140 L CA 1.347 56.018 54.840 -0.283 0.000 0.745 140 L CB -0.200 41.569 42.059 -0.484 0.000 0.892 140 L HN 0.673 nan 8.230 nan 0.000 0.431 141 N N 1.555 120.161 118.700 -0.157 0.000 2.807 141 N HA 0.071 4.811 4.740 -0.000 0.000 0.259 141 N C -1.368 174.114 175.510 -0.047 0.000 1.149 141 N CA 0.228 53.232 53.050 -0.078 0.000 1.042 141 N CB -0.636 37.811 38.487 -0.066 0.000 1.367 141 N HN 0.469 nan 8.380 nan 0.000 0.516 142 N N 1.233 119.927 118.700 -0.010 0.000 2.555 142 N HA 0.162 4.902 4.740 -0.000 0.000 0.265 142 N C 0.378 175.925 175.510 0.062 0.000 1.135 142 N CA -0.514 52.551 53.050 0.025 0.000 0.925 142 N CB 1.221 39.711 38.487 0.005 0.000 1.662 142 N HN 0.063 nan 8.380 nan 0.000 0.489 143 R N 0.458 120.982 120.500 0.039 0.000 2.241 143 R HA -0.092 4.248 4.340 -0.000 0.000 0.224 143 R C 0.757 176.997 176.300 -0.101 0.000 1.101 143 R CA 1.368 57.438 56.100 -0.050 0.000 0.995 143 R CB -0.200 30.017 30.300 -0.139 0.000 0.870 143 R HN 0.598 nan 8.270 nan 0.000 0.463 144 H N -1.211 117.850 119.070 -0.016 0.000 2.495 144 H HA -0.026 4.530 4.556 -0.000 0.000 0.287 144 H C 2.173 177.533 175.328 0.054 0.000 1.033 144 H CA 1.390 57.435 56.048 -0.005 0.000 1.307 144 H CB 0.137 29.870 29.762 -0.049 0.000 1.401 144 H HN 0.196 nan 8.280 nan 0.000 0.555 145 S N 0.248 116.055 115.700 0.179 0.000 2.442 145 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 145 S C 1.269 176.032 174.600 0.270 0.000 1.007 145 S CA 0.232 58.563 58.200 0.219 0.000 0.965 145 S CB -0.408 62.918 63.200 0.211 0.000 0.773 145 S HN 0.325 nan 8.310 nan 0.000 0.504 146 N N 3.060 121.880 118.700 0.201 0.000 2.365 146 N HA -0.051 4.689 4.740 -0.000 0.000 0.265 146 N C -0.430 175.197 175.510 0.195 0.000 1.288 146 N CA 1.159 54.316 53.050 0.179 0.000 0.869 146 N CB -0.517 37.952 38.487 -0.030 0.000 1.071 146 N HN 0.396 nan 8.380 nan 0.000 0.480 147 D N 2.005 122.573 120.400 0.281 0.000 2.956 147 D HA -0.159 4.480 4.640 -0.000 0.000 0.240 147 D C -0.577 175.878 176.300 0.259 0.000 1.141 147 D CA 1.266 55.424 54.000 0.263 0.000 0.820 147 D CB -1.070 39.878 40.800 0.246 0.000 0.988 147 D HN 0.600 nan 8.370 nan 0.000 0.417 148 T N -1.945 112.742 114.554 0.223 0.000 3.293 148 T HA 0.331 4.681 4.350 -0.000 0.000 0.276 148 T C 1.750 176.523 174.700 0.121 0.000 1.003 148 T CA 0.123 62.350 62.100 0.212 0.000 0.916 148 T CB 0.298 69.308 68.868 0.236 0.000 1.134 148 T HN 0.359 nan 8.240 nan 0.000 0.530 149 V N -1.910 117.994 119.914 -0.017 0.000 2.788 149 V HA 0.134 4.254 4.120 -0.000 0.000 0.251 149 V C 0.871 176.889 176.094 -0.126 0.000 1.068 149 V CA 0.204 62.445 62.300 -0.098 0.000 1.090 149 V CB -0.975 30.738 31.823 -0.183 0.000 0.710 149 V HN 0.525 nan 8.190 nan 0.000 0.467 150 H N 2.112 121.213 119.070 0.051 0.000 3.107 150 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 150 H C 0.655 175.986 175.328 0.006 0.000 0.981 150 H CA 1.318 57.375 56.048 0.016 0.000 1.443 150 H CB 0.883 30.655 29.762 0.017 0.000 1.479 150 H HN 0.529 nan 8.280 nan 0.000 0.564 151 D N 2.796 123.231 120.400 0.058 0.000 2.084 151 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 151 D C 0.422 176.705 176.300 -0.029 0.000 0.985 151 D CA 1.228 55.237 54.000 0.015 0.000 0.826 151 D CB 0.294 41.085 40.800 -0.016 0.000 0.978 151 D HN 0.383 nan 8.370 nan 0.000 0.456 152 R N 0.167 120.550 120.500 -0.196 0.000 2.229 152 R HA 0.558 4.898 4.340 -0.000 0.000 0.328 152 R C -0.823 175.343 176.300 -0.224 0.000 1.009 152 R CA -0.013 55.825 56.100 -0.436 0.000 0.864 152 R CB 1.749 31.379 30.300 -1.116 0.000 1.085 152 R HN -0.065 nan 8.270 nan 0.000 0.453 153 T N 3.483 118.010 114.554 -0.045 0.000 2.956 153 T HA 0.235 4.585 4.350 -0.000 0.000 0.312 153 T C -2.110 172.541 174.700 -0.082 0.000 1.151 153 T CA -1.176 60.872 62.100 -0.087 0.000 1.024 153 T CB 2.126 70.978 68.868 -0.026 0.000 1.140 153 T HN 0.381 nan 8.240 nan 0.000 0.473 154 P HA -0.013 nan 4.420 nan 0.000 0.239 154 P C 0.079 177.240 177.300 -0.233 0.000 1.184 154 P CA 0.810 63.728 63.100 -0.303 0.000 0.760 154 P CB 0.010 31.466 31.700 -0.407 0.000 0.884 155 Y N -0.674 119.680 120.300 0.089 0.000 2.467 155 Y HA 0.300 4.850 4.550 -0.000 0.000 0.250 155 Y C 1.296 177.252 175.900 0.094 0.000 1.155 155 Y CA -0.969 57.177 58.100 0.077 0.000 1.249 155 Y CB -0.334 38.168 38.460 0.070 0.000 1.146 155 Y HN -0.199 nan 8.280 nan 0.000 0.524 156 R N 1.243 121.847 120.500 0.173 0.000 2.357 156 R HA 0.484 4.824 4.340 -0.000 0.000 0.296 156 R C 0.067 176.396 176.300 0.047 0.000 1.052 156 R CA 0.122 56.304 56.100 0.136 0.000 0.988 156 R CB 0.800 31.194 30.300 0.157 0.000 1.025 156 R HN 0.183 nan 8.270 nan 0.000 0.469 157 T N -0.735 113.801 114.554 -0.030 0.000 2.883 157 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 157 T C -0.793 173.765 174.700 -0.237 0.000 1.117 157 T CA -0.984 61.041 62.100 -0.125 0.000 1.006 157 T CB 1.320 70.117 68.868 -0.118 0.000 1.191 157 T HN 0.254 nan 8.240 nan 0.000 0.508 158 L N 1.694 122.764 121.223 -0.255 0.000 2.281 158 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 158 L C -0.862 175.754 176.870 -0.422 0.000 1.074 158 L CA -0.591 54.068 54.840 -0.301 0.000 0.817 158 L CB -0.038 41.877 42.059 -0.239 0.000 1.168 158 L HN 0.614 nan 8.230 nan 0.000 0.434 159 L N 6.088 126.969 121.223 -0.570 0.000 2.309 159 L HA 0.565 4.905 4.340 -0.000 0.000 0.282 159 L C -0.145 176.398 176.870 -0.545 0.000 1.036 159 L CA -0.256 54.157 54.840 -0.712 0.000 0.806 159 L CB 1.502 42.815 42.059 -1.243 0.000 1.220 159 L HN 0.674 nan 8.230 nan 0.000 0.429 160 M N 3.754 123.078 119.600 -0.461 0.000 2.393 160 M HA 0.471 4.951 4.480 -0.000 0.000 0.299 160 M C -1.638 174.461 176.300 -0.335 0.000 1.103 160 M CA -0.182 54.763 55.300 -0.592 0.000 0.910 160 M CB 2.094 34.267 32.600 -0.712 0.000 1.659 160 M HN 0.679 nan 8.290 nan 0.000 0.445 161 N N 1.643 120.165 118.700 -0.297 0.000 2.598 161 N HA 0.200 4.940 4.740 -0.000 0.000 0.263 161 N C -1.854 173.581 175.510 -0.125 0.000 1.254 161 N CA -0.874 52.070 53.050 -0.176 0.000 0.863 161 N CB 2.443 40.758 38.487 -0.287 0.000 1.586 161 N HN 0.658 nan 8.380 nan 0.000 0.491 162 E N 1.284 121.398 120.200 -0.144 0.000 2.414 162 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 162 E C -0.349 176.044 176.600 -0.345 0.000 1.000 162 E CA -0.287 55.889 56.400 -0.373 0.000 0.914 162 E CB 0.703 30.217 29.700 -0.310 0.000 0.948 162 E HN 0.241 nan 8.360 nan 0.000 0.444 163 L N 3.020 124.019 121.223 -0.374 0.000 2.615 163 L HA -0.029 4.311 4.340 -0.000 0.000 0.284 163 L C 1.190 177.868 176.870 -0.319 0.000 1.237 163 L CA 2.170 56.816 54.840 -0.323 0.000 0.905 163 L CB -0.064 41.824 42.059 -0.285 0.000 1.149 163 L HN 0.813 nan 8.230 nan 0.000 0.499 164 G N 2.835 111.446 108.800 -0.316 0.000 2.238 164 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 164 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 164 G C -0.003 174.750 174.900 -0.245 0.000 0.996 164 G CA -0.048 44.887 45.100 -0.276 0.000 0.632 164 G HN 0.996 nan 8.290 nan 0.000 0.503 165 V N 4.036 123.787 119.914 -0.272 0.000 2.328 165 V HA 0.666 4.785 4.120 -0.000 0.000 0.278 165 V C -1.779 174.106 176.094 -0.349 0.000 1.021 165 V CA -1.997 60.172 62.300 -0.218 0.000 0.838 165 V CB 1.507 33.251 31.823 -0.131 0.000 0.999 165 V HN 0.214 nan 8.190 nan 0.000 0.447 166 P HA 0.048 nan 4.420 nan 0.000 0.269 166 P C -0.591 176.492 177.300 -0.361 0.000 1.217 166 P CA 0.024 62.911 63.100 -0.355 0.000 0.783 166 P CB 0.378 32.005 31.700 -0.121 0.000 0.898 167 F N 1.777 121.668 119.950 -0.098 0.000 2.556 167 F HA 0.112 4.639 4.527 -0.000 0.000 0.344 167 F C 1.642 177.496 175.800 0.090 0.000 1.255 167 F CA 0.292 58.195 58.000 -0.161 0.000 1.091 167 F CB -1.384 37.481 39.000 -0.224 0.000 1.325 167 F HN 0.372 nan 8.300 nan 0.000 0.627 168 H N -0.248 118.977 119.070 0.258 0.000 2.580 168 H HA 0.427 4.983 4.556 -0.000 0.000 0.324 168 H C 0.954 176.475 175.328 0.321 0.000 1.436 168 H CA -1.102 55.079 56.048 0.222 0.000 1.464 168 H CB 0.414 30.221 29.762 0.076 0.000 1.752 168 H HN 0.364 nan 8.280 nan 0.000 0.726 169 L N -0.283 121.160 121.223 0.367 0.000 2.450 169 L HA -0.012 4.328 4.340 -0.000 0.000 0.224 169 L C 2.014 179.069 176.870 0.308 0.000 1.149 169 L CA 1.211 56.204 54.840 0.255 0.000 0.816 169 L CB -0.450 41.657 42.059 0.080 0.000 0.932 169 L HN 0.997 nan 8.230 nan 0.000 0.449 170 G N -1.079 108.012 108.800 0.485 0.000 3.042 170 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.212 170 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.212 170 G C 0.598 175.551 174.900 0.088 0.000 1.166 170 G CA -0.146 45.144 45.100 0.317 0.000 0.767 170 G HN 0.195 nan 8.290 nan 0.000 0.546 171 T N 2.059 116.563 114.554 -0.084 0.000 2.888 171 T HA 0.256 4.606 4.350 -0.000 0.000 0.301 171 T C 0.407 175.044 174.700 -0.105 0.000 1.001 171 T CA -0.036 61.958 62.100 -0.176 0.000 1.147 171 T CB 0.916 69.636 68.868 -0.247 0.000 0.931 171 T HN 0.432 nan 8.240 nan 0.000 0.541 172 K N 3.499 123.807 120.400 -0.153 0.000 2.312 172 K HA 0.218 4.538 4.320 -0.000 0.000 0.287 172 K C -0.419 176.037 176.600 -0.240 0.000 1.062 172 K CA -0.578 55.620 56.287 -0.148 0.000 0.934 172 K CB 0.845 33.264 32.500 -0.136 0.000 1.027 172 K HN 0.550 nan 8.250 nan 0.000 0.478 173 Q N 2.916 122.596 119.800 -0.200 0.000 2.389 173 Q HA 0.062 4.402 4.340 -0.000 0.000 0.244 173 Q C 0.877 176.747 176.000 -0.216 0.000 1.056 173 Q CA -0.451 55.201 55.803 -0.252 0.000 0.908 173 Q CB 1.247 29.887 28.738 -0.164 0.000 1.273 173 Q HN 0.518 nan 8.270 nan 0.000 0.471 174 V N 1.412 121.155 119.914 -0.285 0.000 2.343 174 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 174 V C 1.002 176.959 176.094 -0.229 0.000 1.051 174 V CA 1.471 63.592 62.300 -0.298 0.000 1.036 174 V CB -0.421 31.094 31.823 -0.514 0.000 0.654 174 V HN 0.995 nan 8.190 nan 0.000 0.451 175 c N -2.441 116.025 118.600 -0.224 0.000 3.321 175 c HA 0.601 5.171 4.570 -0.000 0.000 0.329 175 c C -0.589 173.408 174.090 -0.156 0.000 1.394 175 c CA -1.633 54.596 56.329 -0.167 0.000 1.291 175 c CB 0.790 43.199 42.510 -0.168 0.000 1.606 175 c HN 0.196 nan 8.230 nan 0.000 0.463 176 I N 2.447 122.935 120.570 -0.137 0.000 2.337 176 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 176 I C 0.536 176.535 176.117 -0.198 0.000 1.046 176 I CA 0.433 61.657 61.300 -0.128 0.000 1.324 176 I CB 0.754 38.692 38.000 -0.103 0.000 1.409 176 I HN 1.057 nan 8.210 nan 0.000 0.494 177 A N 7.889 130.599 122.820 -0.184 0.000 2.512 177 A HA 0.360 4.680 4.320 -0.000 0.000 0.294 177 A C -0.461 177.051 177.584 -0.121 0.000 1.054 177 A CA -0.833 51.040 52.037 -0.273 0.000 0.756 177 A CB 0.755 19.607 19.000 -0.247 0.000 1.293 177 A HN 0.905 nan 8.150 nan 0.000 0.395 178 W N 1.808 123.072 121.300 -0.059 0.000 3.239 178 W HA 0.538 5.198 4.660 -0.000 0.000 0.368 178 W C 0.011 176.520 176.519 -0.016 0.000 1.154 178 W CA 0.218 57.543 57.345 -0.034 0.000 1.860 178 W CB 0.072 29.513 29.460 -0.033 0.000 1.094 178 W HN 0.850 nan 8.180 nan 0.000 0.643 179 S N 1.251 117.001 115.700 0.083 0.000 2.556 179 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 179 S C -0.634 173.915 174.600 -0.084 0.000 1.141 179 S CA 0.037 58.291 58.200 0.090 0.000 0.883 179 S CB 1.213 64.513 63.200 0.166 0.000 1.103 179 S HN 0.267 nan 8.310 nan 0.000 0.453 180 S N 2.070 117.761 115.700 -0.016 0.000 2.790 180 S HA 0.917 5.387 4.470 -0.000 0.000 0.292 180 S C -0.852 173.695 174.600 -0.088 0.000 1.197 180 S CA -0.357 57.813 58.200 -0.050 0.000 0.851 180 S CB 1.315 64.529 63.200 0.024 0.000 1.217 180 S HN 1.581 nan 8.310 nan 0.000 0.526 181 S N -0.517 115.127 115.700 -0.093 0.000 2.579 181 S HA 0.687 5.157 4.470 -0.000 0.000 0.290 181 S C -1.759 172.819 174.600 -0.036 0.000 1.123 181 S CA -0.393 57.688 58.200 -0.198 0.000 0.894 181 S CB 1.019 64.136 63.200 -0.139 0.000 1.095 181 S HN 1.085 nan 8.310 nan 0.000 0.450 182 S N 1.682 117.355 115.700 -0.044 0.000 2.579 182 S HA 0.932 5.402 4.470 -0.000 0.000 0.272 182 S C -1.104 173.628 174.600 0.220 0.000 1.141 182 S CA -0.507 57.765 58.200 0.120 0.000 0.843 182 S CB 1.349 64.576 63.200 0.046 0.000 1.122 182 S HN 1.723 nan 8.310 nan 0.000 0.468 183 c N 0.427 119.247 118.600 0.367 0.000 3.289 183 c HA 0.703 5.273 4.570 -0.000 0.000 0.354 183 c C -1.203 172.923 174.090 0.059 0.000 1.201 183 c CA -0.929 55.572 56.329 0.285 0.000 1.199 183 c CB 0.109 42.709 42.510 0.151 0.000 1.511 183 c HN 1.066 nan 8.230 nan 0.000 0.506 184 H N 1.104 119.955 119.070 -0.364 0.000 2.488 184 H HA 0.515 5.071 4.556 -0.000 0.000 0.322 184 H C 0.782 176.052 175.328 -0.096 0.000 1.078 184 H CA 0.387 56.104 56.048 -0.552 0.000 1.260 184 H CB 1.357 30.505 29.762 -1.024 0.000 1.425 184 H HN 0.824 nan 8.280 nan 0.000 0.471 185 D N 2.600 122.867 120.400 -0.222 0.000 2.340 185 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 185 D C 1.434 177.832 176.300 0.162 0.000 1.039 185 D CA 0.667 54.704 54.000 0.063 0.000 0.866 185 D CB 0.295 41.157 40.800 0.104 0.000 0.913 185 D HN 0.820 nan 8.370 nan 0.000 0.523 186 G N 0.012 108.862 108.800 0.083 0.000 2.255 186 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.196 186 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.196 186 G C 1.077 176.053 174.900 0.128 0.000 0.998 186 G CA 0.228 45.435 45.100 0.180 0.000 0.656 186 G HN 0.416 nan 8.290 nan 0.000 0.490 187 K N -0.537 119.832 120.400 -0.053 0.000 2.494 187 K HA 0.674 4.994 4.320 -0.000 0.000 0.201 187 K C 0.837 177.348 176.600 -0.148 0.000 1.338 187 K CA 0.740 57.015 56.287 -0.020 0.000 0.935 187 K CB 1.116 33.621 32.500 0.008 0.000 1.514 187 K HN 0.656 nan 8.250 nan 0.000 0.490 188 A N 0.249 122.797 122.820 -0.454 0.000 2.530 188 A HA 0.630 4.950 4.320 -0.000 0.000 0.288 188 A C -1.959 175.214 177.584 -0.686 0.000 1.172 188 A CA -0.643 51.102 52.037 -0.486 0.000 0.733 188 A CB 0.459 19.095 19.000 -0.607 0.000 1.320 188 A HN 0.213 nan 8.150 nan 0.000 0.419 189 W N -0.212 120.839 121.300 -0.415 0.000 2.417 189 W HA 0.560 5.220 4.660 -0.000 0.000 0.317 189 W C -0.357 175.918 176.519 -0.406 0.000 1.121 189 W CA -0.060 57.087 57.345 -0.331 0.000 1.208 189 W CB 1.727 31.017 29.460 -0.283 0.000 1.253 189 W HN 0.516 nan 8.180 nan 0.000 0.533 190 L N 5.276 126.524 121.223 0.042 0.000 2.305 190 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 190 L C -1.058 175.797 176.870 -0.025 0.000 1.013 190 L CA -0.562 54.356 54.840 0.129 0.000 0.819 190 L CB 0.281 42.486 42.059 0.244 0.000 1.227 190 L HN 0.352 nan 8.230 nan 0.000 0.417 191 H N 4.988 124.180 119.070 0.204 0.000 2.646 191 H HA 0.465 5.021 4.556 -0.000 0.000 0.328 191 H C -0.756 174.581 175.328 0.015 0.000 0.998 191 H CA -0.563 55.534 56.048 0.081 0.000 1.225 191 H CB 2.100 31.874 29.762 0.020 0.000 1.457 191 H HN 0.527 nan 8.280 nan 0.000 0.505 192 V N 3.031 122.978 119.914 0.056 0.000 2.394 192 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 192 V C -0.390 175.562 176.094 -0.237 0.000 1.031 192 V CA -0.293 61.886 62.300 -0.203 0.000 0.881 192 V CB 0.491 32.216 31.823 -0.164 0.000 0.982 192 V HN 0.790 nan 8.190 nan 0.000 0.451 193 c N 5.118 123.504 118.600 -0.357 0.000 2.626 193 c HA 0.837 5.407 4.570 -0.000 0.000 0.310 193 c C -0.247 173.568 174.090 -0.459 0.000 1.191 193 c CA -0.735 55.395 56.329 -0.331 0.000 1.517 193 c CB 1.288 43.645 42.510 -0.256 0.000 2.102 193 c HN 0.840 nan 8.230 nan 0.000 0.479 194 V N 2.708 122.279 119.914 -0.571 0.000 2.531 194 V HA 0.831 4.951 4.120 -0.000 0.000 0.301 194 V C 0.036 175.337 176.094 -1.320 0.000 1.034 194 V CA -0.101 61.688 62.300 -0.851 0.000 0.865 194 V CB 1.799 33.044 31.823 -0.965 0.000 0.995 194 V HN 1.115 nan 8.190 nan 0.000 0.424 195 T N 0.454 114.425 114.554 -0.971 0.000 2.841 195 T HA 0.990 5.340 4.350 -0.000 0.000 0.296 195 T C -0.029 174.566 174.700 -0.175 0.000 1.166 195 T CA -0.310 61.334 62.100 -0.759 0.000 1.007 195 T CB 2.003 70.677 68.868 -0.324 0.000 1.253 195 T HN 1.884 nan 8.240 nan 0.000 0.511 196 G N 0.004 108.930 108.800 0.209 0.000 2.353 196 G HA2 0.194 4.154 3.960 -0.000 0.000 0.615 196 G HA3 0.194 4.154 3.960 -0.000 0.000 0.615 196 G C -1.238 173.783 174.900 0.201 0.000 1.280 196 G CA -1.068 44.083 45.100 0.086 0.000 1.000 196 G HN 1.075 nan 8.290 nan 0.000 0.516 197 H N 0.300 119.440 119.070 0.117 0.000 2.871 197 H HA 0.198 4.754 4.556 -0.000 0.000 0.355 197 H C 1.326 176.692 175.328 0.064 0.000 1.092 197 H CA 0.651 56.730 56.048 0.052 0.000 1.420 197 H CB 0.848 30.620 29.762 0.018 0.000 1.400 197 H HN 0.558 nan 8.280 nan 0.000 0.604 198 D N 0.784 121.246 120.400 0.103 0.000 2.097 198 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 198 D C 1.889 178.207 176.300 0.030 0.000 0.989 198 D CA 1.378 55.368 54.000 -0.016 0.000 0.827 198 D CB 0.070 40.807 40.800 -0.105 0.000 0.966 198 D HN 0.728 nan 8.370 nan 0.000 0.456 199 E N -0.007 120.213 120.200 0.034 0.000 2.516 199 E HA -0.141 4.208 4.350 -0.000 0.000 0.199 199 E C -0.022 176.604 176.600 0.043 0.000 1.069 199 E CA 0.653 57.062 56.400 0.017 0.000 0.876 199 E CB -0.136 29.556 29.700 -0.013 0.000 0.843 199 E HN 0.134 nan 8.360 nan 0.000 0.530 200 N N -0.011 118.747 118.700 0.096 0.000 2.820 200 N HA 0.232 4.972 4.740 -0.000 0.000 0.209 200 N C -1.117 174.443 175.510 0.083 0.000 1.406 200 N CA 0.234 53.331 53.050 0.079 0.000 0.916 200 N CB 0.971 39.514 38.487 0.094 0.000 1.532 200 N HN 0.278 nan 8.380 nan 0.000 0.559 201 A N 0.217 123.088 122.820 0.085 0.000 2.327 201 A HA 0.673 4.993 4.320 -0.000 0.000 0.255 201 A C 0.364 177.916 177.584 -0.053 0.000 1.099 201 A CA 0.052 52.134 52.037 0.075 0.000 0.801 201 A CB 0.535 19.665 19.000 0.216 0.000 1.062 201 A HN 0.367 nan 8.150 nan 0.000 0.496 202 T N -1.214 113.262 114.554 -0.131 0.000 2.952 202 T HA 0.614 4.964 4.350 -0.000 0.000 0.305 202 T C -0.760 173.786 174.700 -0.257 0.000 1.064 202 T CA 0.134 62.147 62.100 -0.146 0.000 1.008 202 T CB 1.097 69.907 68.868 -0.097 0.000 1.078 202 T HN 1.675 nan 8.240 nan 0.000 0.459 203 A N 3.336 126.005 122.820 -0.253 0.000 2.288 203 A HA 0.755 5.075 4.320 -0.000 0.000 0.320 203 A C 0.050 177.346 177.584 -0.481 0.000 1.217 203 A CA -0.652 51.129 52.037 -0.426 0.000 0.840 203 A CB 0.995 19.720 19.000 -0.459 0.000 1.179 203 A HN 0.840 nan 8.150 nan 0.000 0.504 204 S N 1.076 116.466 115.700 -0.518 0.000 2.475 204 S HA 0.670 5.140 4.470 -0.000 0.000 0.298 204 S C -1.045 173.245 174.600 -0.516 0.000 1.119 204 S CA -0.185 57.803 58.200 -0.353 0.000 1.085 204 S CB 0.510 63.601 63.200 -0.182 0.000 1.028 204 S HN 0.455 nan 8.310 nan 0.000 0.489 205 F N 2.308 122.266 119.950 0.014 0.000 2.311 205 F HA 0.462 4.989 4.527 -0.000 0.000 0.371 205 F C -0.332 175.523 175.800 0.091 0.000 1.083 205 F CA -0.842 57.188 58.000 0.050 0.000 1.113 205 F CB 0.114 39.136 39.000 0.038 0.000 1.349 205 F HN 0.291 nan 8.300 nan 0.000 0.470 206 I N 3.863 124.561 120.570 0.214 0.000 2.342 206 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 206 I C -0.706 175.581 176.117 0.283 0.000 1.010 206 I CA -0.793 60.635 61.300 0.213 0.000 1.308 206 I CB 0.479 38.575 38.000 0.159 0.000 1.400 206 I HN 0.426 nan 8.210 nan 0.000 0.488 207 Y N 5.296 125.673 120.300 0.128 0.000 2.391 207 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 207 Y C 0.459 176.418 175.900 0.097 0.000 0.965 207 Y CA -1.190 56.971 58.100 0.101 0.000 1.067 207 Y CB 1.205 39.713 38.460 0.080 0.000 1.199 207 Y HN 0.748 nan 8.280 nan 0.000 0.450 208 D N 3.924 123.964 120.400 -0.600 0.000 2.882 208 D HA -0.198 4.442 4.640 -0.000 0.000 0.229 208 D C 0.985 177.233 176.300 -0.085 0.000 1.167 208 D CA 2.564 56.328 54.000 -0.394 0.000 0.759 208 D CB -1.054 39.457 40.800 -0.482 0.000 1.088 208 D HN 1.363 nan 8.370 nan 0.000 0.425 209 G N -0.985 107.814 108.800 -0.001 0.000 2.475 209 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.209 209 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.209 209 G C 0.364 175.297 174.900 0.055 0.000 1.127 209 G CA 0.180 45.303 45.100 0.038 0.000 0.681 209 G HN 0.725 nan 8.290 nan 0.000 0.517 210 R N 0.791 121.333 120.500 0.069 0.000 2.596 210 R HA 0.787 5.127 4.340 -0.000 0.000 0.267 210 R C -0.093 176.273 176.300 0.111 0.000 1.026 210 R CA -0.837 55.310 56.100 0.079 0.000 1.087 210 R CB 1.637 31.982 30.300 0.075 0.000 1.132 210 R HN 0.482 nan 8.270 nan 0.000 0.531 211 L N 2.047 123.326 121.223 0.093 0.000 2.290 211 L HA 0.143 4.483 4.340 -0.000 0.000 0.284 211 L C 0.138 177.080 176.870 0.119 0.000 1.078 211 L CA -0.298 54.606 54.840 0.107 0.000 0.815 211 L CB 1.284 43.386 42.059 0.072 0.000 1.162 211 L HN 0.588 nan 8.230 nan 0.000 0.435 212 V N 3.158 123.164 119.914 0.154 0.000 3.212 212 V HA 0.282 4.402 4.120 -0.000 0.000 0.244 212 V C 0.193 176.344 176.094 0.095 0.000 1.151 212 V CA 0.427 62.800 62.300 0.122 0.000 1.119 212 V CB 0.244 32.146 31.823 0.131 0.000 0.838 212 V HN 0.807 nan 8.190 nan 0.000 0.470 213 D N -0.763 119.729 120.400 0.153 0.000 2.615 213 D HA 0.575 5.215 4.640 -0.000 0.000 0.267 213 D C -1.283 175.224 176.300 0.345 0.000 1.236 213 D CA 0.276 54.358 54.000 0.136 0.000 0.839 213 D CB 2.645 43.415 40.800 -0.050 0.000 1.380 213 D HN 0.250 nan 8.370 nan 0.000 0.433 214 S N 0.256 116.133 115.700 0.295 0.000 2.550 214 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 214 S C -1.124 173.659 174.600 0.304 0.000 1.145 214 S CA -0.829 57.575 58.200 0.341 0.000 0.852 214 S CB 1.489 64.776 63.200 0.145 0.000 1.119 214 S HN 0.516 nan 8.310 nan 0.000 0.465 215 I N 0.728 121.487 120.570 0.315 0.000 2.827 215 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 215 I C -0.238 175.954 176.117 0.125 0.000 1.235 215 I CA -0.496 60.952 61.300 0.246 0.000 1.021 215 I CB 1.973 40.198 38.000 0.376 0.000 1.259 215 I HN 1.045 nan 8.210 nan 0.000 0.427 216 G N 2.796 111.660 108.800 0.106 0.000 2.441 216 G HA2 0.384 4.344 3.960 -0.000 0.000 0.334 216 G HA3 0.384 4.344 3.960 -0.000 0.000 0.334 216 G C -0.743 174.155 174.900 -0.003 0.000 1.161 216 G CA -0.555 44.564 45.100 0.031 0.000 0.935 216 G HN 0.606 nan 8.290 nan 0.000 0.488 217 S N -0.194 115.440 115.700 -0.109 0.000 2.673 217 S HA -0.045 4.425 4.470 -0.000 0.000 0.308 217 S C 1.095 175.644 174.600 -0.086 0.000 1.246 217 S CA 0.524 58.577 58.200 -0.245 0.000 1.077 217 S CB -0.060 63.044 63.200 -0.160 0.000 0.814 217 S HN 0.623 nan 8.310 nan 0.000 0.503 218 W N 3.351 124.668 121.300 0.029 0.000 2.737 218 W HA 0.374 5.034 4.660 -0.000 0.000 0.262 218 W C 1.376 177.905 176.519 0.017 0.000 1.282 218 W CA 0.229 57.585 57.345 0.018 0.000 1.386 218 W CB -0.607 28.859 29.460 0.010 0.000 1.099 218 W HN 0.567 nan 8.180 nan 0.000 0.621 219 S N 0.610 116.356 115.700 0.076 0.000 2.603 219 S HA 0.064 4.534 4.470 -0.000 0.000 0.232 219 S C 0.318 174.924 174.600 0.010 0.000 1.016 219 S CA -0.356 57.903 58.200 0.099 0.000 0.976 219 S CB -0.115 63.169 63.200 0.142 0.000 0.921 219 S HN 0.063 nan 8.310 nan 0.000 0.516 220 K N 1.574 121.952 120.400 -0.036 0.000 3.148 220 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 220 K C -0.659 175.922 176.600 -0.031 0.000 0.996 220 K CA 0.761 57.033 56.287 -0.026 0.000 0.737 220 K CB -2.085 30.417 32.500 0.003 0.000 1.308 220 K HN 0.469 nan 8.250 nan 0.000 0.470 221 K N 0.395 120.759 120.400 -0.058 0.000 3.350 221 K HA 0.324 4.643 4.320 -0.000 0.000 0.181 221 K C -0.199 176.372 176.600 -0.048 0.000 1.064 221 K CA -0.500 55.761 56.287 -0.044 0.000 0.839 221 K CB 0.380 32.864 32.500 -0.027 0.000 0.819 221 K HN 0.262 nan 8.250 nan 0.000 0.523 222 I N 1.518 122.069 120.570 -0.032 0.000 7.533 222 I HA -0.294 3.876 4.170 -0.000 0.000 0.126 222 I C -0.330 175.817 176.117 0.050 0.000 1.830 222 I CA 0.046 61.355 61.300 0.017 0.000 2.068 222 I CB -0.785 37.177 38.000 -0.063 0.000 3.648 222 I HN 0.369 nan 8.210 nan 0.000 0.179 223 L N 7.098 128.323 121.223 0.002 0.000 2.559 223 L HA 0.264 4.604 4.340 -0.000 0.000 0.274 223 L C 0.835 177.724 176.870 0.031 0.000 1.205 223 L CA 0.884 55.617 54.840 -0.179 0.000 0.907 223 L CB 0.231 42.076 42.059 -0.356 0.000 1.153 223 L HN 0.558 nan 8.230 nan 0.000 0.490 224 R N 2.491 122.988 120.500 -0.004 0.000 2.774 224 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 224 R C -0.960 175.351 176.300 0.017 0.000 1.000 224 R CA -0.814 55.338 56.100 0.086 0.000 0.906 224 R CB 1.563 31.968 30.300 0.175 0.000 1.227 224 R HN 0.533 nan 8.270 nan 0.000 0.468 225 T N -1.037 113.525 114.554 0.013 0.000 2.724 225 T HA 0.171 4.521 4.350 -0.000 0.000 0.274 225 T C 0.795 175.491 174.700 -0.007 0.000 0.984 225 T CA -0.460 61.636 62.100 -0.007 0.000 1.024 225 T CB 1.680 70.523 68.868 -0.042 0.000 1.320 225 T HN 0.697 nan 8.240 nan 0.000 0.555 226 Q N 0.224 120.001 119.800 -0.038 0.000 2.082 226 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 226 Q C -0.123 175.849 176.000 -0.048 0.000 1.002 226 Q CA 1.994 57.764 55.803 -0.055 0.000 0.868 226 Q CB -0.055 28.629 28.738 -0.090 0.000 0.931 226 Q HN 0.643 nan 8.270 nan 0.000 0.414 227 E N -0.864 119.279 120.200 -0.095 0.000 3.169 227 E HA -0.122 4.228 4.350 -0.000 0.000 0.305 227 E C -0.762 175.713 176.600 -0.209 0.000 0.912 227 E CA 1.008 57.392 56.400 -0.026 0.000 1.029 227 E CB -1.996 27.812 29.700 0.180 0.000 1.514 227 E HN 0.475 nan 8.360 nan 0.000 0.412 228 S N -1.788 113.545 115.700 -0.612 0.000 2.615 228 S HA 0.338 4.808 4.470 -0.000 0.000 0.268 228 S C -0.438 173.763 174.600 -0.665 0.000 1.146 228 S CA -0.724 57.027 58.200 -0.748 0.000 0.818 228 S CB 2.082 65.298 63.200 0.026 0.000 1.111 228 S HN 0.166 nan 8.310 nan 0.000 0.465 229 E N 0.386 120.393 120.200 -0.321 0.000 2.708 229 E HA 0.108 4.457 4.350 -0.000 0.000 0.260 229 E C 0.263 176.837 176.600 -0.043 0.000 0.937 229 E CA 0.184 56.556 56.400 -0.047 0.000 0.953 229 E CB -0.193 29.619 29.700 0.187 0.000 0.915 229 E HN 0.738 nan 8.360 nan 0.000 0.487 230 c N 2.859 121.445 118.600 -0.023 0.000 2.345 230 c HA 0.804 5.374 4.570 -0.000 0.000 0.370 230 c C 0.327 174.405 174.090 -0.020 0.000 1.209 230 c CA -0.893 55.419 56.329 -0.028 0.000 2.133 230 c CB 0.244 42.744 42.510 -0.016 0.000 2.293 230 c HN 0.565 nan 8.230 nan 0.000 0.544 231 V N -1.281 118.600 119.914 -0.054 0.000 2.588 231 V HA 0.747 4.867 4.120 -0.000 0.000 0.304 231 V C -0.386 175.706 176.094 -0.004 0.000 1.042 231 V CA -0.275 61.968 62.300 -0.095 0.000 0.877 231 V CB 0.314 31.994 31.823 -0.238 0.000 0.996 231 V HN 1.143 nan 8.190 nan 0.000 0.425 232 c N 5.252 123.917 118.600 0.109 0.000 2.454 232 c HA 0.824 5.394 4.570 -0.000 0.000 0.336 232 c C -0.073 174.197 174.090 0.300 0.000 1.189 232 c CA -0.612 55.815 56.329 0.163 0.000 1.877 232 c CB 0.701 43.299 42.510 0.147 0.000 2.348 232 c HN 0.911 nan 8.230 nan 0.000 0.508 233 I N 2.483 123.187 120.570 0.223 0.000 2.560 233 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 233 I C -0.705 175.504 176.117 0.153 0.000 1.115 233 I CA -0.129 61.344 61.300 0.289 0.000 1.066 233 I CB 1.172 39.351 38.000 0.298 0.000 1.221 233 I HN 0.792 nan 8.210 nan 0.000 0.450 234 N N 4.664 123.447 118.700 0.139 0.000 2.771 234 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 234 N C 0.926 176.260 175.510 -0.294 0.000 1.069 234 N CA 1.337 54.419 53.050 0.053 0.000 0.688 234 N CB -0.714 37.825 38.487 0.088 0.000 0.928 234 N HN 1.148 nan 8.380 nan 0.000 0.551 235 G N -1.954 106.437 108.800 -0.681 0.000 2.238 235 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.270 235 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.270 235 G C 0.333 174.971 174.900 -0.437 0.000 0.977 235 G CA 1.071 45.500 45.100 -1.119 0.000 0.639 235 G HN 0.582 nan 8.290 nan 0.000 0.544 236 T N 1.097 115.532 114.554 -0.198 0.000 2.744 236 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 236 T C 0.248 174.966 174.700 0.029 0.000 0.957 236 T CA -0.028 62.046 62.100 -0.044 0.000 1.002 236 T CB 1.321 70.218 68.868 0.049 0.000 0.919 236 T HN 0.389 nan 8.240 nan 0.000 0.468 237 c N 2.671 121.284 118.600 0.022 0.000 2.376 237 c HA 0.779 5.349 4.570 -0.000 0.000 0.335 237 c C 0.872 174.963 174.090 0.001 0.000 1.229 237 c CA -0.723 55.623 56.329 0.028 0.000 1.867 237 c CB 1.193 43.712 42.510 0.016 0.000 2.319 237 c HN 0.820 nan 8.230 nan 0.000 0.515 238 T N 1.763 116.287 114.554 -0.049 0.000 2.812 238 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 238 T C -1.076 173.520 174.700 -0.173 0.000 0.990 238 T CA -0.227 61.746 62.100 -0.212 0.000 0.960 238 T CB 0.966 69.691 68.868 -0.238 0.000 0.948 238 T HN 0.727 nan 8.240 nan 0.000 0.438 239 V N 5.610 125.406 119.914 -0.197 0.000 2.789 239 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 239 V C -1.021 175.001 176.094 -0.121 0.000 1.073 239 V CA -0.619 61.618 62.300 -0.104 0.000 0.921 239 V CB 2.020 33.838 31.823 -0.009 0.000 1.009 239 V HN 0.686 nan 8.190 nan 0.000 0.426 240 V N 7.951 127.819 119.914 -0.077 0.000 2.409 240 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 240 V C -0.381 175.722 176.094 0.014 0.000 1.020 240 V CA -0.386 61.884 62.300 -0.050 0.000 0.848 240 V CB 1.467 33.253 31.823 -0.062 0.000 0.990 240 V HN 1.004 nan 8.190 nan 0.000 0.430 241 M N 5.343 124.999 119.600 0.093 0.000 2.664 241 M HA 0.623 5.102 4.480 -0.000 0.000 0.314 241 M C -0.397 176.027 176.300 0.207 0.000 1.200 241 M CA -0.553 54.832 55.300 0.142 0.000 0.916 241 M CB 2.437 35.167 32.600 0.216 0.000 1.717 241 M HN 0.729 nan 8.290 nan 0.000 0.470 242 T N -0.896 113.740 114.554 0.135 0.000 2.928 242 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 242 T C -1.837 172.901 174.700 0.064 0.000 1.000 242 T CA -0.772 61.421 62.100 0.155 0.000 0.989 242 T CB 1.326 70.216 68.868 0.037 0.000 1.005 242 T HN 0.663 nan 8.240 nan 0.000 0.442 243 D N 2.222 122.694 120.400 0.120 0.000 2.408 243 D HA 0.728 5.368 4.640 -0.000 0.000 0.243 243 D C 0.263 176.596 176.300 0.055 0.000 1.075 243 D CA 0.531 54.461 54.000 -0.116 0.000 0.832 243 D CB 1.380 41.726 40.800 -0.757 0.000 1.162 243 D HN 1.191 nan 8.370 nan 0.000 0.515 244 G N 1.360 110.168 108.800 0.012 0.000 2.352 244 G HA2 0.245 4.205 3.960 -0.000 0.000 0.283 244 G HA3 0.245 4.205 3.960 -0.000 0.000 0.283 244 G C -1.014 173.899 174.900 0.022 0.000 1.308 244 G CA -0.204 44.917 45.100 0.034 0.000 0.892 244 G HN 0.475 nan 8.290 nan 0.000 0.504 245 S N -0.641 115.062 115.700 0.004 0.000 2.601 245 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 245 S C 1.484 176.113 174.600 0.049 0.000 1.305 245 S CA 0.925 59.115 58.200 -0.015 0.000 1.022 245 S CB 1.348 64.493 63.200 -0.090 0.000 0.940 245 S HN 2.086 nan 8.310 nan 0.000 0.525 246 A N 2.120 124.964 122.820 0.040 0.000 2.238 246 A HA 0.267 4.587 4.320 -0.000 0.000 0.210 246 A C 1.394 178.928 177.584 -0.083 0.000 1.179 246 A CA 0.578 52.686 52.037 0.119 0.000 0.827 246 A CB -0.406 18.673 19.000 0.132 0.000 0.856 246 A HN 1.317 nan 8.150 nan 0.000 0.488 247 S N -1.591 113.987 115.700 -0.205 0.000 2.835 247 S HA 0.576 5.046 4.470 -0.000 0.000 0.248 247 S C 0.281 174.484 174.600 -0.663 0.000 1.070 247 S CA 0.231 58.285 58.200 -0.244 0.000 1.090 247 S CB -0.135 63.047 63.200 -0.031 0.000 0.978 247 S HN 1.115 nan 8.310 nan 0.000 0.510 248 G N 0.971 109.088 108.800 -1.138 0.000 2.550 248 G HA2 0.527 4.486 3.960 -0.000 0.000 0.293 248 G HA3 0.527 4.486 3.960 -0.000 0.000 0.293 248 G C -1.455 172.653 174.900 -1.320 0.000 1.402 248 G CA -1.139 43.022 45.100 -1.565 0.000 0.784 248 G HN 0.359 nan 8.290 nan 0.000 0.482 249 R N -0.016 119.830 120.500 -1.090 0.000 2.538 249 R HA 0.558 4.898 4.340 -0.000 0.000 0.282 249 R C 0.318 176.521 176.300 -0.163 0.000 1.009 249 R CA 1.126 56.969 56.100 -0.428 0.000 1.063 249 R CB 0.041 30.228 30.300 -0.187 0.000 0.945 249 R HN 1.063 nan 8.270 nan 0.000 0.414 250 A N 2.912 125.747 122.820 0.026 0.000 2.414 250 A HA 0.520 4.840 4.320 -0.000 0.000 0.278 250 A C -1.220 176.419 177.584 0.092 0.000 1.228 250 A CA -0.738 51.340 52.037 0.067 0.000 0.857 250 A CB 1.177 20.242 19.000 0.109 0.000 1.389 250 A HN 0.738 nan 8.150 nan 0.000 0.452 251 D N 1.340 121.831 120.400 0.151 0.000 2.432 251 D HA 0.329 4.968 4.640 -0.000 0.000 0.265 251 D C -0.728 175.742 176.300 0.283 0.000 1.160 251 D CA 0.179 54.299 54.000 0.200 0.000 0.911 251 D CB 1.056 42.024 40.800 0.279 0.000 1.052 251 D HN 0.347 nan 8.370 nan 0.000 0.508 252 T N 1.526 116.165 114.554 0.142 0.000 2.904 252 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 252 T C 0.312 175.036 174.700 0.040 0.000 1.018 252 T CA -0.179 61.996 62.100 0.126 0.000 1.075 252 T CB 1.422 70.313 68.868 0.038 0.000 0.986 252 T HN 0.106 nan 8.240 nan 0.000 0.523 253 K N 1.482 121.906 120.400 0.039 0.000 2.527 253 K HA 0.502 4.822 4.320 -0.000 0.000 0.260 253 K C -1.521 175.032 176.600 -0.079 0.000 0.937 253 K CA -0.813 55.404 56.287 -0.116 0.000 0.826 253 K CB 1.962 34.214 32.500 -0.413 0.000 1.359 253 K HN 0.280 nan 8.250 nan 0.000 0.434 254 I N 2.962 123.451 120.570 -0.135 0.000 2.339 254 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 254 I C -0.585 175.311 176.117 -0.369 0.000 0.994 254 I CA -0.460 60.696 61.300 -0.240 0.000 1.191 254 I CB 0.965 38.807 38.000 -0.263 0.000 1.343 254 I HN 0.283 nan 8.210 nan 0.000 0.458 255 L N 6.440 127.438 121.223 -0.376 0.000 2.325 255 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 255 L C -0.784 175.734 176.870 -0.587 0.000 1.054 255 L CA -0.367 54.270 54.840 -0.338 0.000 0.804 255 L CB 1.034 43.019 42.059 -0.124 0.000 1.200 255 L HN 0.386 nan 8.230 nan 0.000 0.436 256 F N 3.855 123.708 119.950 -0.162 0.000 2.477 256 F HA 0.518 5.045 4.527 -0.000 0.000 0.335 256 F C 0.329 176.018 175.800 -0.185 0.000 1.130 256 F CA -0.730 57.170 58.000 -0.166 0.000 0.948 256 F CB 1.600 40.442 39.000 -0.263 0.000 1.154 256 F HN 0.140 nan 8.300 nan 0.000 0.439 257 I N 0.932 121.487 120.570 -0.025 0.000 2.569 257 I HA 0.526 4.696 4.170 -0.000 0.000 0.296 257 I C -0.935 175.107 176.117 -0.125 0.000 1.028 257 I CA -0.834 60.393 61.300 -0.121 0.000 1.082 257 I CB 1.869 39.771 38.000 -0.164 0.000 1.264 257 I HN 0.599 nan 8.210 nan 0.000 0.429 258 E N 4.405 124.497 120.200 -0.180 0.000 2.235 258 E HA 0.313 4.663 4.350 -0.000 0.000 0.252 258 E C -0.880 175.511 176.600 -0.348 0.000 0.886 258 E CA -0.397 55.864 56.400 -0.232 0.000 0.767 258 E CB 1.178 30.785 29.700 -0.156 0.000 1.205 258 E HN 0.600 nan 8.360 nan 0.000 0.421 259 E N 1.530 121.369 120.200 -0.603 0.000 2.416 259 E HA -0.290 4.060 4.350 -0.000 0.000 0.249 259 E C 0.644 176.671 176.600 -0.955 0.000 1.124 259 E CA 0.423 56.140 56.400 -1.138 0.000 0.732 259 E CB -1.377 28.020 29.700 -0.506 0.000 1.286 259 E HN 1.100 nan 8.360 nan 0.000 0.394 260 G N 0.446 108.845 108.800 -0.668 0.000 2.205 260 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.261 260 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.261 260 G C 0.226 175.041 174.900 -0.141 0.000 0.980 260 G CA 0.849 45.859 45.100 -0.151 0.000 0.632 260 G HN 0.318 nan 8.290 nan 0.000 0.533 261 K N 0.864 121.136 120.400 -0.213 0.000 2.235 261 K HA 0.609 4.929 4.320 -0.000 0.000 0.266 261 K C 0.753 177.203 176.600 -0.250 0.000 0.980 261 K CA -1.105 55.062 56.287 -0.199 0.000 0.849 261 K CB 0.452 32.873 32.500 -0.132 0.000 1.098 261 K HN 0.201 nan 8.250 nan 0.000 0.445 262 I N 5.111 125.478 120.570 -0.339 0.000 2.769 262 I HA -0.118 4.052 4.170 -0.000 0.000 0.285 262 I C 1.091 177.104 176.117 -0.173 0.000 1.173 262 I CA 0.044 61.153 61.300 -0.319 0.000 1.389 262 I CB 0.659 38.445 38.000 -0.357 0.000 1.404 262 I HN 0.510 nan 8.210 nan 0.000 0.544 263 V N 6.397 126.241 119.914 -0.116 0.000 3.431 263 V HA 0.131 4.251 4.120 -0.000 0.000 0.253 263 V C 0.195 176.277 176.094 -0.020 0.000 1.184 263 V CA 0.867 63.133 62.300 -0.056 0.000 1.104 263 V CB -0.102 31.704 31.823 -0.028 0.000 0.799 263 V HN 0.799 nan 8.190 nan 0.000 0.462 264 H N -0.445 118.519 119.070 -0.178 0.000 3.140 264 H HA 0.373 4.929 4.556 -0.000 0.000 0.336 264 H C -1.721 173.545 175.328 -0.104 0.000 1.142 264 H CA -0.500 55.403 56.048 -0.242 0.000 1.308 264 H CB 1.625 30.982 29.762 -0.675 0.000 1.970 264 H HN 0.139 nan 8.280 nan 0.000 0.521 265 I N 3.051 123.322 120.570 -0.498 0.000 2.436 265 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 265 I C -0.150 175.853 176.117 -0.190 0.000 1.010 265 I CA -0.543 60.612 61.300 -0.242 0.000 1.098 265 I CB 1.969 39.789 38.000 -0.299 0.000 1.266 265 I HN 0.306 nan 8.210 nan 0.000 0.434 266 S N 7.004 122.734 115.700 0.049 0.000 2.482 266 S HA 0.553 5.023 4.470 -0.000 0.000 0.303 266 S C -2.525 172.064 174.600 -0.018 0.000 1.091 266 S CA -1.228 57.040 58.200 0.113 0.000 1.057 266 S CB 2.001 65.387 63.200 0.310 0.000 1.031 266 S HN 0.426 nan 8.310 nan 0.000 0.485 267 P HA 0.284 nan 4.420 nan 0.000 0.282 267 P C -0.495 176.793 177.300 -0.019 0.000 1.249 267 P CA -0.710 62.347 63.100 -0.070 0.000 0.806 267 P CB 0.689 32.343 31.700 -0.077 0.000 0.984 268 L N 2.558 123.768 121.223 -0.022 0.000 2.483 268 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 268 L C 0.129 177.009 176.870 0.017 0.000 1.220 268 L CA 1.359 56.200 54.840 0.002 0.000 0.833 268 L CB 0.056 42.118 42.059 0.005 0.000 1.102 268 L HN 0.746 nan 8.230 nan 0.000 0.490 269 S N 1.724 117.439 115.700 0.026 0.000 2.578 269 S HA 0.889 5.358 4.470 -0.000 0.000 0.272 269 S C -0.492 174.130 174.600 0.038 0.000 1.145 269 S CA -0.233 57.988 58.200 0.035 0.000 0.835 269 S CB 0.980 64.200 63.200 0.033 0.000 1.104 269 S HN 1.966 nan 8.310 nan 0.000 0.458 270 G N 0.939 109.767 108.800 0.048 0.000 2.384 270 G HA2 0.220 4.179 3.960 -0.000 0.000 0.668 270 G HA3 0.220 4.179 3.960 -0.000 0.000 0.668 270 G C 0.384 175.332 174.900 0.078 0.000 1.280 270 G CA 0.274 45.405 45.100 0.052 0.000 0.992 270 G HN 2.022 nan 8.290 nan 0.000 0.512 271 S N -0.510 115.249 115.700 0.099 0.000 2.555 271 S HA 0.402 4.872 4.470 -0.000 0.000 0.230 271 S C 1.449 176.213 174.600 0.273 0.000 0.978 271 S CA 1.471 59.766 58.200 0.158 0.000 0.934 271 S CB -0.009 63.285 63.200 0.157 0.000 0.766 271 S HN 2.242 nan 8.310 nan 0.000 0.533 272 A N 2.267 125.184 122.820 0.161 0.000 2.496 272 A HA 0.191 4.511 4.320 -0.000 0.000 0.278 272 A C 1.441 179.158 177.584 0.222 0.000 1.137 272 A CA -0.405 51.684 52.037 0.087 0.000 0.805 272 A CB 0.085 19.023 19.000 -0.103 0.000 1.077 272 A HN 0.391 nan 8.150 nan 0.000 0.513 273 Q N 0.924 120.965 119.800 0.402 0.000 2.020 273 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 273 Q C 0.093 176.382 176.000 0.482 0.000 0.974 273 Q CA 1.475 57.527 55.803 0.415 0.000 0.829 273 Q CB -0.017 28.956 28.738 0.391 0.000 0.894 273 Q HN 0.944 nan 8.270 nan 0.000 0.433 274 H N -0.536 118.731 119.070 0.329 0.000 3.013 274 H HA 0.412 4.968 4.556 -0.000 0.000 0.326 274 H C -1.643 173.765 175.328 0.133 0.000 0.973 274 H CA -0.455 55.747 56.048 0.256 0.000 1.369 274 H CB 0.936 30.929 29.762 0.386 0.000 1.598 274 H HN -0.220 nan 8.280 nan 0.000 0.518 275 V N 5.976 125.768 119.914 -0.204 0.000 2.347 275 V HA 0.371 4.491 4.120 -0.000 0.000 0.280 275 V C -0.323 175.629 176.094 -0.236 0.000 1.021 275 V CA -0.477 61.717 62.300 -0.177 0.000 0.847 275 V CB 1.248 33.011 31.823 -0.101 0.000 0.990 275 V HN 0.763 nan 8.190 nan 0.000 0.444 276 E N 3.089 123.192 120.200 -0.162 0.000 2.331 276 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 276 E C -0.640 175.915 176.600 -0.074 0.000 0.895 276 E CA -0.743 55.586 56.400 -0.117 0.000 0.753 276 E CB 2.286 31.927 29.700 -0.098 0.000 1.216 276 E HN 0.762 nan 8.360 nan 0.000 0.434 277 E N 0.358 120.524 120.200 -0.057 0.000 2.246 277 E HA -0.213 4.137 4.350 -0.000 0.000 0.173 277 E C -0.596 175.975 176.600 -0.048 0.000 1.532 277 E CA 0.184 56.548 56.400 -0.060 0.000 0.672 277 E CB -1.529 28.095 29.700 -0.127 0.000 1.078 277 E HN 0.369 nan 8.360 nan 0.000 0.338 278 c N 1.416 119.998 118.600 -0.030 0.000 2.652 278 c HA 0.238 4.808 4.570 -0.000 0.000 0.412 278 c C 1.199 175.309 174.090 0.033 0.000 1.294 278 c CA -0.265 56.063 56.329 -0.002 0.000 2.127 278 c CB 0.939 43.442 42.510 -0.011 0.000 2.691 278 c HN 0.493 nan 8.230 nan 0.000 0.615 279 S N 1.412 117.170 115.700 0.096 0.000 2.520 279 S HA 0.389 4.859 4.470 -0.000 0.000 0.324 279 S C -0.301 174.418 174.600 0.199 0.000 1.069 279 S CA -0.424 57.873 58.200 0.161 0.000 1.121 279 S CB 0.273 63.624 63.200 0.252 0.000 0.971 279 S HN 0.831 nan 8.310 nan 0.000 0.463 280 c N 3.427 122.107 118.600 0.133 0.000 2.349 280 c HA 0.903 5.473 4.570 -0.000 0.000 0.361 280 c C -0.477 173.715 174.090 0.169 0.000 1.189 280 c CA -0.802 55.583 56.329 0.093 0.000 2.155 280 c CB 0.006 42.500 42.510 -0.027 0.000 2.336 280 c HN 0.910 nan 8.230 nan 0.000 0.540 281 Y N -0.969 119.298 120.300 -0.056 0.000 2.624 281 Y HA 0.664 5.214 4.550 -0.000 0.000 0.334 281 Y C -3.225 172.572 175.900 -0.173 0.000 1.155 281 Y CA -2.842 55.170 58.100 -0.147 0.000 1.046 281 Y CB 0.412 38.809 38.460 -0.105 0.000 1.316 281 Y HN 0.452 nan 8.280 nan 0.000 0.457 282 P HA 0.332 nan 4.420 nan 0.000 0.287 282 P C -1.017 176.307 177.300 0.041 0.000 1.281 282 P CA -0.259 62.736 63.100 -0.175 0.000 0.781 282 P CB 1.709 33.166 31.700 -0.406 0.000 0.903 283 R N 3.576 124.079 120.500 0.004 0.000 2.629 283 R HA 0.197 4.537 4.340 -0.000 0.000 0.277 283 R C -0.465 175.899 176.300 0.106 0.000 1.637 283 R CA -0.898 55.253 56.100 0.084 0.000 1.663 283 R CB -0.321 29.978 30.300 -0.002 0.000 1.228 283 R HN 0.337 nan 8.270 nan 0.000 0.632 284 Y N 3.032 123.377 120.300 0.074 0.000 3.167 284 Y HA -0.128 4.422 4.550 -0.000 0.000 0.354 284 Y C -1.310 174.621 175.900 0.052 0.000 1.253 284 Y CA 0.028 58.176 58.100 0.080 0.000 1.580 284 Y CB 0.795 39.319 38.460 0.107 0.000 1.164 284 Y HN 0.451 nan 8.280 nan 0.000 0.617 285 P HA 0.225 nan 4.420 nan 0.000 0.258 285 P C -0.027 177.038 177.300 -0.392 0.000 1.416 285 P CA 0.539 62.968 63.100 -1.120 0.000 0.927 285 P CB 0.269 31.320 31.700 -1.081 0.000 1.444 286 G N -0.469 108.220 108.800 -0.185 0.000 3.175 286 G HA2 0.551 4.511 3.960 -0.000 0.000 0.255 286 G HA3 0.551 4.511 3.960 -0.000 0.000 0.255 286 G C -1.470 173.390 174.900 -0.068 0.000 1.352 286 G CA -0.401 44.647 45.100 -0.088 0.000 1.037 286 G HN -0.074 nan 8.290 nan 0.000 0.556 287 V N 0.025 119.895 119.914 -0.073 0.000 2.588 287 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 287 V C -0.276 175.699 176.094 -0.200 0.000 1.042 287 V CA -0.757 61.458 62.300 -0.143 0.000 0.877 287 V CB 1.619 33.388 31.823 -0.090 0.000 0.996 287 V HN 0.775 nan 8.190 nan 0.000 0.425 288 R N 2.946 123.196 120.500 -0.416 0.000 2.514 288 R HA 0.808 5.148 4.340 -0.000 0.000 0.301 288 R C -1.443 174.630 176.300 -0.378 0.000 0.962 288 R CA -0.004 55.824 56.100 -0.452 0.000 0.882 288 R CB 1.420 31.256 30.300 -0.774 0.000 1.143 288 R HN 0.808 nan 8.270 nan 0.000 0.452 289 c N 3.228 121.780 118.600 -0.079 0.000 2.535 289 c HA 0.550 5.120 4.570 -0.000 0.000 0.319 289 c C -0.656 173.519 174.090 0.140 0.000 1.171 289 c CA -1.060 55.301 56.329 0.053 0.000 1.394 289 c CB 1.480 43.992 42.510 0.004 0.000 1.990 289 c HN 0.567 nan 8.230 nan 0.000 0.466 290 V N 1.863 121.914 119.914 0.228 0.000 2.532 290 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 290 V C 0.223 176.369 176.094 0.087 0.000 1.041 290 V CA 0.137 62.542 62.300 0.175 0.000 0.926 290 V CB 1.622 33.595 31.823 0.251 0.000 0.992 290 V HN 1.163 nan 8.190 nan 0.000 0.457 291 c N 4.710 123.313 118.600 0.005 0.000 3.277 291 c HA 0.721 5.291 4.570 -0.000 0.000 0.367 291 c C -0.209 173.858 174.090 -0.038 0.000 1.949 291 c CA -0.748 55.566 56.329 -0.025 0.000 1.428 291 c CB 2.099 44.572 42.510 -0.060 0.000 2.409 291 c HN 0.961 nan 8.230 nan 0.000 0.460 292 R N 1.260 121.734 120.500 -0.043 0.000 2.562 292 R HA 0.461 4.801 4.340 -0.000 0.000 0.298 292 R C -1.811 174.514 176.300 0.041 0.000 0.961 292 R CA -0.169 55.921 56.100 -0.017 0.000 0.881 292 R CB 1.366 31.636 30.300 -0.050 0.000 1.159 292 R HN 0.764 nan 8.270 nan 0.000 0.450 293 D N 2.725 123.201 120.400 0.126 0.000 2.414 293 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 293 D C -0.438 176.053 176.300 0.318 0.000 1.070 293 D CA -0.314 53.855 54.000 0.282 0.000 0.839 293 D CB 1.469 42.465 40.800 0.327 0.000 1.079 293 D HN 0.644 nan 8.370 nan 0.000 0.521 294 N N 3.056 122.086 118.700 0.549 0.000 2.230 294 N HA 0.074 4.814 4.740 -0.000 0.000 0.202 294 N C 0.536 176.172 175.510 0.211 0.000 1.119 294 N CA -0.103 53.144 53.050 0.329 0.000 0.851 294 N CB 0.236 38.921 38.487 0.330 0.000 0.990 294 N HN 0.462 nan 8.380 nan 0.000 0.497 295 W N 0.412 121.653 121.300 -0.098 0.000 3.008 295 W HA 0.351 5.011 4.660 -0.000 0.000 0.259 295 W C 0.752 177.234 176.519 -0.062 0.000 1.045 295 W CA 0.932 58.146 57.345 -0.218 0.000 1.814 295 W CB 0.258 29.446 29.460 -0.453 0.000 1.089 295 W HN -0.165 nan 8.180 nan 0.000 0.606 296 K N -1.074 119.247 120.400 -0.132 0.000 2.521 296 K HA 0.379 4.699 4.320 -0.000 0.000 0.213 296 K C 0.508 177.014 176.600 -0.156 0.000 1.223 296 K CA 0.231 56.324 56.287 -0.324 0.000 1.013 296 K CB 1.560 33.661 32.500 -0.664 0.000 1.017 296 K HN -0.016 nan 8.250 nan 0.000 0.591 297 G N -0.065 108.721 108.800 -0.025 0.000 2.482 297 G HA2 0.251 4.211 3.960 -0.000 0.000 0.317 297 G HA3 0.251 4.211 3.960 -0.000 0.000 0.317 297 G C -0.177 174.749 174.900 0.043 0.000 1.241 297 G CA -0.403 44.688 45.100 -0.014 0.000 0.967 297 G HN -0.054 nan 8.290 nan 0.000 0.482 298 S N 0.323 116.028 115.700 0.009 0.000 2.503 298 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 298 S C 0.867 175.484 174.600 0.028 0.000 1.003 298 S CA -0.064 58.147 58.200 0.018 0.000 0.910 298 S CB -0.284 62.913 63.200 -0.004 0.000 0.790 298 S HN 0.731 nan 8.310 nan 0.000 0.514 299 N N 1.950 120.677 118.700 0.045 0.000 2.479 299 N HA 0.177 4.917 4.740 -0.000 0.000 0.285 299 N C -0.831 174.806 175.510 0.213 0.000 1.075 299 N CA -0.432 52.667 53.050 0.082 0.000 0.967 299 N CB 0.361 38.875 38.487 0.045 0.000 1.137 299 N HN 0.139 nan 8.380 nan 0.000 0.472 300 R N 1.409 121.966 120.500 0.095 0.000 2.537 300 R HA 0.199 4.538 4.340 -0.000 0.000 0.280 300 R C -2.140 174.111 176.300 -0.081 0.000 1.058 300 R CA -1.009 55.109 56.100 0.031 0.000 1.057 300 R CB 0.057 30.339 30.300 -0.031 0.000 0.973 300 R HN 0.461 nan 8.270 nan 0.000 0.438 301 P HA 0.235 nan 4.420 nan 0.000 0.276 301 P C -0.382 176.729 177.300 -0.314 0.000 1.244 301 P CA -0.098 62.609 63.100 -0.654 0.000 0.801 301 P CB 0.728 32.112 31.700 -0.526 0.000 1.006 302 I N 0.398 120.788 120.570 -0.300 0.000 2.646 302 I HA 0.518 4.688 4.170 -0.000 0.000 0.299 302 I C -0.793 175.272 176.117 -0.085 0.000 1.036 302 I CA -1.138 60.094 61.300 -0.114 0.000 1.074 302 I CB 2.378 40.315 38.000 -0.106 0.000 1.258 302 I HN -0.071 nan 8.210 nan 0.000 0.430 303 V N 3.176 123.079 119.914 -0.018 0.000 2.532 303 V HA 0.264 4.384 4.120 -0.000 0.000 0.294 303 V C -1.154 174.938 176.094 -0.002 0.000 1.036 303 V CA -0.671 61.617 62.300 -0.020 0.000 0.876 303 V CB 1.880 33.681 31.823 -0.038 0.000 1.012 303 V HN 0.629 nan 8.190 nan 0.000 0.432 304 D N 5.125 125.535 120.400 0.016 0.000 2.317 304 D HA 0.543 5.183 4.640 -0.000 0.000 0.234 304 D C -0.296 176.017 176.300 0.022 0.000 1.112 304 D CA 0.048 54.058 54.000 0.016 0.000 0.840 304 D CB 2.127 42.953 40.800 0.043 0.000 1.078 304 D HN 0.383 nan 8.370 nan 0.000 0.486 305 I N 2.168 122.747 120.570 0.015 0.000 2.437 305 I HA 0.185 4.355 4.170 -0.000 0.000 0.298 305 I C 0.571 176.747 176.117 0.097 0.000 0.984 305 I CA -0.749 60.599 61.300 0.080 0.000 1.214 305 I CB 1.419 39.457 38.000 0.063 0.000 1.365 305 I HN 0.084 nan 8.210 nan 0.000 0.469 306 N N 4.870 123.662 118.700 0.153 0.000 2.511 306 N HA 0.180 4.920 4.740 -0.000 0.000 0.249 306 N C 0.567 176.134 175.510 0.096 0.000 0.971 306 N CA -0.228 52.863 53.050 0.068 0.000 0.938 306 N CB 1.877 40.365 38.487 0.003 0.000 1.131 306 N HN 0.406 nan 8.380 nan 0.000 0.505 307 V N 4.222 124.192 119.914 0.094 0.000 2.469 307 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 307 V C 2.071 178.086 176.094 -0.131 0.000 1.064 307 V CA 1.756 64.115 62.300 0.098 0.000 1.066 307 V CB -0.228 31.650 31.823 0.093 0.000 0.667 307 V HN 0.607 nan 8.190 nan 0.000 0.461 308 K N -0.418 119.854 120.400 -0.213 0.000 2.017 308 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 308 K C 2.054 178.273 176.600 -0.634 0.000 1.035 308 K CA 1.268 57.328 56.287 -0.379 0.000 0.947 308 K CB -0.298 32.051 32.500 -0.250 0.000 0.749 308 K HN 0.328 nan 8.250 nan 0.000 0.443 309 D N -0.640 119.519 120.400 -0.401 0.000 2.178 309 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 309 D C -0.051 176.030 176.300 -0.365 0.000 0.980 309 D CA 1.141 54.921 54.000 -0.367 0.000 0.842 309 D CB 0.237 40.932 40.800 -0.174 0.000 0.948 309 D HN 0.197 nan 8.370 nan 0.000 0.472 310 Y N -1.076 119.009 120.300 -0.359 0.000 4.929 310 Y HA -0.258 4.292 4.550 -0.000 0.000 0.252 310 Y C 0.664 176.524 175.900 -0.066 0.000 0.950 310 Y CA -0.035 57.797 58.100 -0.448 0.000 1.935 310 Y CB -2.622 35.410 38.460 -0.712 0.000 1.440 310 Y HN -0.085 nan 8.280 nan 0.000 0.567 311 S N 1.574 117.321 115.700 0.079 0.000 2.562 311 S HA 0.606 5.076 4.470 -0.000 0.000 0.281 311 S C 0.188 174.855 174.600 0.111 0.000 1.333 311 S CA -0.534 57.711 58.200 0.075 0.000 1.052 311 S CB 1.807 65.017 63.200 0.016 0.000 0.884 311 S HN 0.200 nan 8.310 nan 0.000 0.506 312 I N 1.827 122.452 120.570 0.092 0.000 2.689 312 I HA 0.642 4.812 4.170 -0.000 0.000 0.299 312 I C -0.447 175.699 176.117 0.049 0.000 1.059 312 I CA -0.925 60.422 61.300 0.078 0.000 1.055 312 I CB 1.622 39.669 38.000 0.078 0.000 1.243 312 I HN 0.534 nan 8.210 nan 0.000 0.425 313 V N 3.347 123.284 119.914 0.038 0.000 3.048 313 V HA 0.684 4.804 4.120 -0.000 0.000 0.303 313 V C -0.682 175.424 176.094 0.019 0.000 1.214 313 V CA -0.436 61.883 62.300 0.032 0.000 0.984 313 V CB 2.622 34.466 31.823 0.036 0.000 1.054 313 V HN 0.996 nan 8.190 nan 0.000 0.430 314 S N 2.013 117.720 115.700 0.013 0.000 2.550 314 S HA 0.984 5.453 4.470 -0.000 0.000 0.270 314 S C -0.663 173.928 174.600 -0.014 0.000 1.145 314 S CA -0.047 58.142 58.200 -0.018 0.000 0.852 314 S CB 2.185 65.361 63.200 -0.039 0.000 1.119 314 S HN 1.639 nan 8.310 nan 0.000 0.465 315 S N 0.458 116.117 115.700 -0.070 0.000 2.755 315 S HA 0.769 5.238 4.470 -0.000 0.000 0.286 315 S C -2.149 172.363 174.600 -0.147 0.000 1.207 315 S CA -0.839 57.359 58.200 -0.002 0.000 0.892 315 S CB 0.171 63.380 63.200 0.014 0.000 1.240 315 S HN 0.789 nan 8.310 nan 0.000 0.525 316 Y N 0.794 121.031 120.300 -0.105 0.000 2.485 316 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 316 Y C 0.371 176.126 175.900 -0.242 0.000 0.998 316 Y CA -0.794 57.225 58.100 -0.134 0.000 1.059 316 Y CB 1.685 40.092 38.460 -0.088 0.000 1.234 316 Y HN 0.773 nan 8.280 nan 0.000 0.461 317 V N 0.063 119.885 119.914 -0.153 0.000 2.673 317 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 317 V C 0.566 176.538 176.094 -0.203 0.000 1.046 317 V CA -0.580 61.517 62.300 -0.338 0.000 1.126 317 V CB 0.154 31.814 31.823 -0.272 0.000 0.934 317 V HN 1.100 nan 8.190 nan 0.000 0.487 318 c N 3.123 121.571 118.600 -0.253 0.000 2.432 318 c HA -0.048 4.522 4.570 -0.000 0.000 0.277 318 c C 2.196 176.201 174.090 -0.141 0.000 1.249 318 c CA 1.329 57.560 56.329 -0.163 0.000 1.725 318 c CB -1.065 41.361 42.510 -0.140 0.000 2.028 318 c HN 1.254 nan 8.230 nan 0.000 0.477 319 S N 0.800 116.433 115.700 -0.112 0.000 3.332 319 S HA 0.010 4.480 4.470 -0.000 0.000 0.398 319 S C 1.152 175.689 174.600 -0.105 0.000 1.174 319 S CA 0.647 58.798 58.200 -0.082 0.000 0.953 319 S CB 0.259 63.435 63.200 -0.040 0.000 0.664 319 S HN 0.666 nan 8.310 nan 0.000 0.491 320 G N 4.190 112.919 108.800 -0.117 0.000 2.623 320 G HA2 0.046 4.006 3.960 -0.000 0.000 0.214 320 G HA3 0.046 4.006 3.960 -0.000 0.000 0.214 320 G C 1.236 176.082 174.900 -0.089 0.000 1.138 320 G CA 0.357 45.375 45.100 -0.136 0.000 0.794 320 G HN 0.717 nan 8.290 nan 0.000 0.535 321 L N 0.013 121.199 121.223 -0.063 0.000 2.083 321 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 321 L C 1.050 177.919 176.870 -0.000 0.000 1.083 321 L CA 0.117 54.939 54.840 -0.030 0.000 0.752 321 L CB -0.419 41.645 42.059 0.008 0.000 0.899 321 L HN -0.000 nan 8.230 nan 0.000 0.433 322 V N -0.695 119.209 119.914 -0.016 0.000 3.718 322 V HA -0.245 3.875 4.120 -0.000 0.000 0.530 322 V C 0.859 176.928 176.094 -0.042 0.000 0.682 322 V CA 0.866 63.147 62.300 -0.033 0.000 2.090 322 V CB -0.917 30.886 31.823 -0.034 0.000 2.494 322 V HN 0.477 nan 8.190 nan 0.000 0.517 323 G N 0.888 109.639 108.800 -0.083 0.000 3.581 323 G HA2 0.368 4.328 3.960 -0.000 0.000 0.248 323 G HA3 0.368 4.328 3.960 -0.000 0.000 0.248 323 G C -0.178 174.657 174.900 -0.109 0.000 1.037 323 G CA 0.671 45.687 45.100 -0.141 0.000 0.902 323 G HN 0.872 nan 8.290 nan 0.000 0.512 324 D N 0.721 121.089 120.400 -0.054 0.000 2.447 324 D HA 0.616 5.256 4.640 -0.000 0.000 0.265 324 D C -0.248 176.050 176.300 -0.003 0.000 1.250 324 D CA 0.418 54.403 54.000 -0.026 0.000 1.046 324 D CB 1.200 42.003 40.800 0.005 0.000 1.095 324 D HN -0.057 nan 8.370 nan 0.000 0.555 325 T N 1.164 115.731 114.554 0.022 0.000 3.172 325 T HA 0.401 4.751 4.350 -0.000 0.000 0.320 325 T C -2.640 172.111 174.700 0.085 0.000 1.085 325 T CA -0.863 61.270 62.100 0.056 0.000 1.052 325 T CB 1.955 70.866 68.868 0.072 0.000 1.107 325 T HN 0.169 nan 8.240 nan 0.000 0.458 326 P HA 0.456 nan 4.420 nan 0.000 0.271 326 P C -0.010 177.324 177.300 0.058 0.000 1.233 326 P CA -0.405 62.748 63.100 0.089 0.000 0.789 326 P CB 0.784 32.538 31.700 0.090 0.000 0.951 327 R N -0.019 120.510 120.500 0.048 0.000 2.929 327 R HA 0.487 4.827 4.340 -0.000 0.000 0.259 327 R C -0.440 175.873 176.300 0.022 0.000 1.141 327 R CA -0.888 55.228 56.100 0.025 0.000 0.991 327 R CB 1.431 31.740 30.300 0.015 0.000 1.287 327 R HN 0.350 nan 8.270 nan 0.000 0.450 328 K N 0.608 121.012 120.400 0.006 0.000 2.316 328 K HA 0.392 4.712 4.320 -0.000 0.000 0.234 328 K C -0.570 176.027 176.600 -0.005 0.000 1.054 328 K CA -1.028 55.260 56.287 0.001 0.000 0.879 328 K CB 0.618 33.112 32.500 -0.009 0.000 1.252 328 K HN 0.377 nan 8.250 nan 0.000 0.471 329 N N 1.808 120.503 118.700 -0.009 0.000 2.344 329 N HA -0.076 4.663 4.740 -0.000 0.000 0.236 329 N C 0.395 175.888 175.510 -0.029 0.000 1.279 329 N CA 0.356 53.396 53.050 -0.017 0.000 0.882 329 N CB 0.292 38.767 38.487 -0.019 0.000 1.110 329 N HN 0.508 nan 8.380 nan 0.000 0.436 330 D N -0.164 120.213 120.400 -0.039 0.000 2.265 330 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 330 D C 1.149 177.414 176.300 -0.058 0.000 0.977 330 D CA 1.220 55.185 54.000 -0.058 0.000 0.871 330 D CB 0.031 40.781 40.800 -0.083 0.000 0.925 330 D HN 0.554 nan 8.370 nan 0.000 0.485 331 S N -1.134 114.538 115.700 -0.047 0.000 2.556 331 S HA 0.120 4.590 4.470 -0.000 0.000 0.216 331 S C 1.650 176.229 174.600 -0.035 0.000 0.970 331 S CA -0.189 57.985 58.200 -0.043 0.000 0.912 331 S CB 0.610 63.788 63.200 -0.037 0.000 0.790 331 S HN -0.027 nan 8.310 nan 0.000 0.504 332 S N 1.593 117.274 115.700 -0.032 0.000 2.539 332 S HA 0.228 4.698 4.470 -0.000 0.000 0.226 332 S C 0.918 175.501 174.600 -0.029 0.000 1.054 332 S CA 0.028 58.213 58.200 -0.025 0.000 0.910 332 S CB 0.144 63.333 63.200 -0.019 0.000 0.818 332 S HN 0.682 nan 8.310 nan 0.000 0.490 333 S N 2.544 118.223 115.700 -0.035 0.000 2.593 333 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 333 S C 0.060 174.624 174.600 -0.061 0.000 1.334 333 S CA -0.197 57.978 58.200 -0.042 0.000 1.015 333 S CB 0.967 64.143 63.200 -0.041 0.000 0.912 333 S HN 0.523 nan 8.310 nan 0.000 0.541 334 S N -0.317 115.339 115.700 -0.074 0.000 2.615 334 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 334 S C -0.065 174.444 174.600 -0.153 0.000 1.161 334 S CA -0.092 58.030 58.200 -0.130 0.000 0.817 334 S CB 1.168 64.323 63.200 -0.075 0.000 1.131 334 S HN 0.911 nan 8.310 nan 0.000 0.467 335 S N -1.044 114.481 115.700 -0.291 0.000 4.198 335 S HA 0.249 4.719 4.470 -0.000 0.000 0.202 335 S C 0.180 174.690 174.600 -0.151 0.000 1.124 335 S CA 0.714 58.793 58.200 -0.201 0.000 1.050 335 S CB -0.378 62.727 63.200 -0.157 0.000 1.401 335 S HN 1.034 nan 8.310 nan 0.000 0.589 336 H N 0.242 119.267 119.070 -0.076 0.000 3.641 336 H HA -0.205 4.351 4.556 -0.000 0.000 0.193 336 H C 1.386 176.672 175.328 -0.070 0.000 1.013 336 H CA 1.074 57.079 56.048 -0.071 0.000 1.212 336 H CB -2.732 26.984 29.762 -0.076 0.000 1.089 336 H HN 0.881 nan 8.280 nan 0.000 0.339 337 c N -2.051 116.544 118.600 -0.009 0.000 4.882 337 c HA -0.291 4.279 4.570 -0.000 0.000 0.300 337 c C 2.282 176.401 174.090 0.049 0.000 1.954 337 c CA 1.153 57.481 56.329 -0.002 0.000 2.033 337 c CB -2.203 40.263 42.510 -0.072 0.000 2.432 337 c HN 0.585 nan 8.230 nan 0.000 0.582 338 L N 1.195 122.434 121.223 0.027 0.000 2.168 338 L HA 0.216 4.556 4.340 -0.000 0.000 0.203 338 L C 1.037 177.909 176.870 0.003 0.000 1.078 338 L CA 1.899 56.757 54.840 0.029 0.000 0.780 338 L CB -0.366 41.695 42.059 0.003 0.000 0.939 338 L HN 0.676 nan 8.230 nan 0.000 0.451 339 N N -0.698 117.908 118.700 -0.156 0.000 2.697 339 N HA 0.378 5.118 4.740 -0.000 0.000 0.272 339 N C -2.694 172.351 175.510 -0.775 0.000 1.381 339 N CA -1.342 51.486 53.050 -0.369 0.000 0.797 339 N CB 0.954 39.312 38.487 -0.214 0.000 1.523 339 N HN -0.125 nan 8.380 nan 0.000 0.518 340 P HA 0.076 nan 4.420 nan 0.000 0.276 340 P C 0.246 177.318 177.300 -0.380 0.000 1.243 340 P CA -0.098 62.518 63.100 -0.807 0.000 0.768 340 P CB 0.288 31.675 31.700 -0.521 0.000 0.856 341 N N 3.342 121.882 118.700 -0.266 0.000 2.580 341 N HA -0.280 4.460 4.740 -0.000 0.000 0.193 341 N C 0.684 176.120 175.510 -0.123 0.000 1.075 341 N CA 1.035 54.001 53.050 -0.140 0.000 0.921 341 N CB -1.292 37.140 38.487 -0.092 0.000 0.950 341 N HN 0.589 nan 8.380 nan 0.000 0.449 342 N N -0.779 117.826 118.700 -0.158 0.000 2.708 342 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 342 N C -1.534 173.919 175.510 -0.096 0.000 1.097 342 N CA 0.546 53.508 53.050 -0.147 0.000 0.710 342 N CB -0.711 37.683 38.487 -0.155 0.000 1.032 342 N HN 0.603 nan 8.380 nan 0.000 0.551 343 E N 0.629 120.787 120.200 -0.071 0.000 2.158 343 E HA 0.162 4.511 4.350 -0.000 0.000 0.271 343 E C -0.518 176.069 176.600 -0.022 0.000 0.911 343 E CA -0.720 55.655 56.400 -0.042 0.000 0.767 343 E CB 1.038 30.717 29.700 -0.035 0.000 1.120 343 E HN 0.125 nan 8.360 nan 0.000 0.405 344 E N 1.552 121.746 120.200 -0.010 0.000 2.246 344 E HA -0.203 4.147 4.350 -0.000 0.000 0.173 344 E C -0.229 176.386 176.600 0.025 0.000 1.532 344 E CA 0.967 57.375 56.400 0.013 0.000 0.672 344 E CB -1.152 28.563 29.700 0.025 0.000 1.078 344 E HN 0.800 nan 8.360 nan 0.000 0.338 345 G N 0.082 108.890 108.800 0.014 0.000 4.959 345 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 345 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 345 G C 0.703 175.644 174.900 0.070 0.000 1.351 345 G CA 0.073 45.193 45.100 0.034 0.000 1.016 345 G HN 0.313 nan 8.290 nan 0.000 0.592 346 G N -0.561 108.304 108.800 0.108 0.000 3.377 346 G HA2 0.429 4.389 3.960 -0.000 0.000 0.257 346 G HA3 0.429 4.389 3.960 -0.000 0.000 0.257 346 G C 0.090 175.120 174.900 0.216 0.000 1.038 346 G CA -0.060 45.126 45.100 0.143 0.000 0.809 346 G HN 0.511 nan 8.290 nan 0.000 0.526 347 H N -1.168 117.944 119.070 0.070 0.000 3.393 347 H HA 0.747 5.303 4.556 -0.000 0.000 0.302 347 H C 0.307 175.687 175.328 0.087 0.000 1.650 347 H CA 0.404 56.495 56.048 0.072 0.000 1.208 347 H CB 1.529 31.315 29.762 0.039 0.000 1.770 347 H HN 0.445 nan 8.280 nan 0.000 0.662 348 G N -0.751 107.837 108.800 -0.354 0.000 2.344 348 G HA2 0.430 4.390 3.960 -0.000 0.000 0.282 348 G HA3 0.430 4.390 3.960 -0.000 0.000 0.282 348 G C -1.844 172.925 174.900 -0.217 0.000 1.281 348 G CA 0.091 45.087 45.100 -0.175 0.000 0.877 348 G HN 1.034 nan 8.290 nan 0.000 0.494 349 V N -0.372 119.489 119.914 -0.089 0.000 3.108 349 V HA 0.656 4.776 4.120 -0.000 0.000 0.287 349 V C -0.584 175.423 176.094 -0.145 0.000 1.436 349 V CA -0.627 61.654 62.300 -0.031 0.000 1.001 349 V CB 1.908 33.797 31.823 0.110 0.000 1.141 349 V HN 1.139 nan 8.190 nan 0.000 0.443 350 K N 3.434 123.570 120.400 -0.440 0.000 2.451 350 K HA 0.582 4.902 4.320 -0.000 0.000 0.280 350 K C 0.163 176.707 176.600 -0.093 0.000 1.020 350 K CA 1.029 57.074 56.287 -0.404 0.000 1.008 350 K CB 0.660 32.675 32.500 -0.809 0.000 0.917 350 K HN 1.045 nan 8.250 nan 0.000 0.478 351 G N 3.464 112.250 108.800 -0.023 0.000 2.947 351 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 351 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 351 G C -1.738 173.247 174.900 0.141 0.000 1.243 351 G CA -0.639 44.483 45.100 0.036 0.000 0.802 351 G HN 0.792 nan 8.290 nan 0.000 0.560 352 W N -2.301 118.991 121.300 -0.013 0.000 2.937 352 W HA 0.766 5.426 4.660 -0.000 0.000 0.360 352 W C -1.122 175.412 176.519 0.025 0.000 1.215 352 W CA -1.050 56.313 57.345 0.031 0.000 1.183 352 W CB 1.039 30.524 29.460 0.042 0.000 1.458 352 W HN 1.676 nan 8.180 nan 0.000 0.574 353 A N 1.577 124.615 122.820 0.364 0.000 2.580 353 A HA 0.674 4.994 4.320 -0.000 0.000 0.301 353 A C -2.057 175.813 177.584 0.478 0.000 1.054 353 A CA -0.745 51.424 52.037 0.220 0.000 0.751 353 A CB 0.385 19.428 19.000 0.071 0.000 1.275 353 A HN 1.136 nan 8.150 nan 0.000 0.403 354 F N 0.876 121.010 119.950 0.306 0.000 2.551 354 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 354 F C -0.082 175.733 175.800 0.025 0.000 1.089 354 F CA -1.189 56.815 58.000 0.007 0.000 0.915 354 F CB 1.200 39.986 39.000 -0.356 0.000 1.186 354 F HN 0.561 nan 8.300 nan 0.000 0.456 355 D N 0.676 120.967 120.400 -0.181 0.000 2.362 355 D HA 0.296 4.936 4.640 -0.000 0.000 0.242 355 D C -1.092 175.173 176.300 -0.059 0.000 1.132 355 D CA -0.016 53.677 54.000 -0.511 0.000 0.907 355 D CB 1.624 41.562 40.800 -1.437 0.000 1.195 355 D HN 0.718 nan 8.370 nan 0.000 0.429 356 D N -0.324 120.044 120.400 -0.054 0.000 2.337 356 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 356 D C 0.793 177.106 176.300 0.022 0.000 1.331 356 D CA 0.421 54.477 54.000 0.093 0.000 0.967 356 D CB 0.445 41.399 40.800 0.257 0.000 1.382 356 D HN 0.664 nan 8.370 nan 0.000 0.549 357 G N 3.951 112.749 108.800 -0.002 0.000 2.565 357 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.295 357 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.295 357 G C 0.813 175.723 174.900 0.016 0.000 1.165 357 G CA 0.308 45.416 45.100 0.013 0.000 0.977 357 G HN 0.509 nan 8.290 nan 0.000 0.546 358 N N 2.463 121.197 118.700 0.057 0.000 2.236 358 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 358 N C -0.017 175.572 175.510 0.132 0.000 1.114 358 N CA 0.747 53.869 53.050 0.121 0.000 0.859 358 N CB 0.253 38.798 38.487 0.098 0.000 0.982 358 N HN 0.594 nan 8.380 nan 0.000 0.493 359 D N 0.292 120.723 120.400 0.051 0.000 2.432 359 D HA 0.269 4.909 4.640 -0.000 0.000 0.258 359 D C -0.234 176.066 176.300 0.001 0.000 1.146 359 D CA -0.347 53.647 54.000 -0.010 0.000 1.015 359 D CB 2.409 43.132 40.800 -0.128 0.000 1.107 359 D HN -0.303 nan 8.370 nan 0.000 0.529 360 V N 0.512 120.374 119.914 -0.086 0.000 2.808 360 V HA 0.345 4.465 4.120 -0.000 0.000 0.308 360 V C -1.808 174.088 176.094 -0.329 0.000 1.099 360 V CA -0.762 61.496 62.300 -0.069 0.000 0.920 360 V CB 1.771 33.715 31.823 0.201 0.000 1.014 360 V HN 0.505 nan 8.190 nan 0.000 0.425 361 W N 7.814 128.857 121.300 -0.427 0.000 2.361 361 W HA 0.758 5.418 4.660 -0.000 0.000 0.309 361 W C 0.167 176.334 176.519 -0.587 0.000 1.122 361 W CA -0.424 56.586 57.345 -0.558 0.000 1.208 361 W CB 1.561 30.337 29.460 -1.141 0.000 1.246 361 W HN 0.654 nan 8.180 nan 0.000 0.490 362 M N 2.834 122.165 119.600 -0.448 0.000 2.644 362 M HA 0.896 5.376 4.480 -0.000 0.000 0.273 362 M C -0.469 175.057 176.300 -1.290 0.000 1.253 362 M CA -0.861 53.840 55.300 -0.997 0.000 0.852 362 M CB 1.854 34.027 32.600 -0.711 0.000 1.708 362 M HN 0.381 nan 8.290 nan 0.000 0.471 363 G N 0.770 108.573 108.800 -1.661 0.000 2.685 363 G HA2 0.989 4.949 3.960 -0.000 0.000 0.298 363 G HA3 0.989 4.949 3.960 -0.000 0.000 0.298 363 G C -1.499 172.778 174.900 -1.037 0.000 1.277 363 G CA -0.971 43.385 45.100 -1.239 0.000 0.986 363 G HN 1.169 nan 8.290 nan 0.000 0.487 364 R N -2.092 117.735 120.500 -1.122 0.000 2.993 364 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 364 R C -0.327 175.551 176.300 -0.703 0.000 0.982 364 R CA -0.494 55.196 56.100 -0.684 0.000 0.832 364 R CB -0.031 30.033 30.300 -0.392 0.000 1.340 364 R HN 0.840 nan 8.270 nan 0.000 0.516 365 T N -1.421 112.971 114.554 -0.269 0.000 2.754 365 T HA 0.393 4.743 4.350 -0.000 0.000 0.286 365 T C 1.142 175.807 174.700 -0.058 0.000 0.997 365 T CA -0.685 61.366 62.100 -0.082 0.000 0.982 365 T CB 0.543 69.457 68.868 0.077 0.000 1.027 365 T HN 0.515 nan 8.240 nan 0.000 0.529 366 I N 0.007 120.590 120.570 0.020 0.000 2.429 366 I HA 0.046 4.216 4.170 -0.000 0.000 0.247 366 I C 1.889 178.033 176.117 0.045 0.000 1.099 366 I CA 0.244 61.563 61.300 0.032 0.000 1.422 366 I CB -0.203 37.829 38.000 0.053 0.000 1.112 366 I HN 0.629 nan 8.210 nan 0.000 0.430 367 S N 0.593 116.337 115.700 0.073 0.000 2.572 367 S HA -0.007 4.463 4.470 -0.000 0.000 0.279 367 S C 0.783 175.440 174.600 0.095 0.000 1.341 367 S CA -0.118 58.135 58.200 0.088 0.000 1.043 367 S CB 0.767 64.048 63.200 0.135 0.000 0.887 367 S HN 0.193 nan 8.310 nan 0.000 0.516 368 E N 2.559 122.813 120.200 0.090 0.000 2.415 368 E HA 0.154 4.504 4.350 -0.000 0.000 0.197 368 E C 1.426 178.098 176.600 0.119 0.000 1.007 368 E CA 0.466 56.914 56.400 0.080 0.000 0.890 368 E CB 0.262 29.993 29.700 0.052 0.000 0.891 368 E HN 0.549 nan 8.360 nan 0.000 0.496 369 K N -0.655 119.861 120.400 0.193 0.000 2.225 369 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 369 K C 0.193 176.968 176.600 0.291 0.000 1.047 369 K CA 0.221 56.662 56.287 0.257 0.000 0.970 369 K CB 0.260 32.981 32.500 0.368 0.000 0.939 369 K HN -0.072 nan 8.250 nan 0.000 0.472 370 F N 1.215 121.202 119.950 0.062 0.000 2.294 370 F HA 0.311 4.838 4.527 -0.000 0.000 0.319 370 F C 0.626 176.483 175.800 0.095 0.000 1.107 370 F CA -0.602 57.444 58.000 0.076 0.000 1.094 370 F CB 0.467 39.502 39.000 0.058 0.000 1.508 370 F HN -0.310 nan 8.300 nan 0.000 0.506 371 R N 0.309 120.983 120.500 0.291 0.000 3.301 371 R HA 0.401 4.740 4.340 -0.000 0.000 0.286 371 R C -1.178 175.261 176.300 0.232 0.000 1.386 371 R CA -0.150 56.086 56.100 0.227 0.000 1.607 371 R CB 0.477 30.892 30.300 0.191 0.000 1.305 371 R HN 0.366 nan 8.270 nan 0.000 0.637 372 S N 0.277 116.108 115.700 0.218 0.000 2.503 372 S HA 0.703 5.173 4.470 -0.000 0.000 0.301 372 S C 0.282 174.985 174.600 0.171 0.000 1.087 372 S CA -0.396 57.912 58.200 0.179 0.000 1.042 372 S CB 1.986 65.269 63.200 0.138 0.000 1.043 372 S HN 0.741 nan 8.310 nan 0.000 0.489 373 G N 0.995 109.903 108.800 0.179 0.000 2.960 373 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.267 373 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.267 373 G C -1.156 173.903 174.900 0.265 0.000 1.492 373 G CA -0.161 45.057 45.100 0.196 0.000 0.953 373 G HN 0.872 nan 8.290 nan 0.000 0.555 374 Y N 0.478 120.847 120.300 0.115 0.000 2.442 374 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 374 Y C -0.289 175.660 175.900 0.081 0.000 1.100 374 Y CA -0.250 57.907 58.100 0.095 0.000 1.034 374 Y CB 1.562 40.100 38.460 0.131 0.000 1.285 374 Y HN 1.002 nan 8.280 nan 0.000 0.440 375 E N 2.954 123.002 120.200 -0.253 0.000 2.317 375 E HA 0.699 5.049 4.350 -0.000 0.000 0.270 375 E C -1.465 174.988 176.600 -0.244 0.000 0.885 375 E CA -0.996 55.365 56.400 -0.064 0.000 0.760 375 E CB 2.669 32.401 29.700 0.052 0.000 1.227 375 E HN 0.553 nan 8.360 nan 0.000 0.434 376 T N -0.526 114.008 114.554 -0.033 0.000 2.910 376 T HA 0.852 5.202 4.350 -0.000 0.000 0.287 376 T C -0.382 174.368 174.700 0.084 0.000 1.050 376 T CA -0.587 61.423 62.100 -0.150 0.000 1.011 376 T CB 0.952 69.906 68.868 0.144 0.000 1.195 376 T HN 0.748 nan 8.240 nan 0.000 0.540 377 F N -2.898 117.192 119.950 0.232 0.000 3.093 377 F HA 0.646 5.173 4.527 -0.000 0.000 0.335 377 F C -1.740 173.974 175.800 -0.143 0.000 1.096 377 F CA -1.470 56.614 58.000 0.141 0.000 0.861 377 F CB 0.769 39.768 39.000 -0.003 0.000 1.485 377 F HN 0.889 nan 8.300 nan 0.000 0.448 378 K N 1.356 121.664 120.400 -0.153 0.000 2.259 378 K HA 0.822 5.142 4.320 -0.000 0.000 0.252 378 K C -2.009 174.490 176.600 -0.169 0.000 0.936 378 K CA -0.860 55.046 56.287 -0.635 0.000 0.810 378 K CB 2.186 33.859 32.500 -1.378 0.000 1.143 378 K HN 0.695 nan 8.250 nan 0.000 0.427 379 V N 5.723 125.553 119.914 -0.139 0.000 2.398 379 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 379 V C 0.113 176.139 176.094 -0.113 0.000 1.026 379 V CA -0.849 61.407 62.300 -0.073 0.000 0.868 379 V CB 1.288 33.111 31.823 0.001 0.000 0.982 379 V HN 0.738 nan 8.190 nan 0.000 0.443 380 I N 4.750 125.259 120.570 -0.102 0.000 2.517 380 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 380 I C 1.013 177.107 176.117 -0.038 0.000 1.106 380 I CA 0.411 61.665 61.300 -0.076 0.000 1.402 380 I CB 0.051 38.012 38.000 -0.064 0.000 1.399 380 I HN 0.851 nan 8.210 nan 0.000 0.535 381 E N 2.922 123.116 120.200 -0.009 0.000 3.286 381 E HA -0.225 4.125 4.350 -0.000 0.000 0.292 381 E C 1.413 178.040 176.600 0.045 0.000 0.928 381 E CA 0.456 56.874 56.400 0.029 0.000 0.982 381 E CB -1.598 28.111 29.700 0.014 0.000 1.500 381 E HN 1.031 nan 8.360 nan 0.000 0.441 382 G N 0.168 108.991 108.800 0.039 0.000 2.498 382 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 382 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 382 G C 0.886 175.841 174.900 0.092 0.000 1.119 382 G CA 0.779 45.902 45.100 0.039 0.000 0.766 382 G HN 0.478 nan 8.290 nan 0.000 0.552 383 W N 0.449 121.734 121.300 -0.024 0.000 2.576 383 W HA 0.158 4.818 4.660 -0.000 0.000 0.275 383 W C 1.802 178.331 176.519 0.016 0.000 1.241 383 W CA 0.964 58.313 57.345 0.006 0.000 1.328 383 W CB 0.365 29.841 29.460 0.027 0.000 1.092 383 W HN 0.241 nan 8.180 nan 0.000 0.586 384 S N -0.628 115.179 115.700 0.178 0.000 2.566 384 S HA 0.048 4.518 4.470 -0.000 0.000 0.234 384 S C 0.526 175.149 174.600 0.037 0.000 1.075 384 S CA 0.003 58.267 58.200 0.106 0.000 0.926 384 S CB 0.454 63.741 63.200 0.144 0.000 0.811 384 S HN -0.039 nan 8.310 nan 0.000 0.518 385 K N 3.113 123.531 120.400 0.029 0.000 2.312 385 K HA 0.248 4.568 4.320 -0.000 0.000 0.287 385 K C -3.063 173.521 176.600 -0.027 0.000 1.062 385 K CA -2.213 54.077 56.287 0.006 0.000 0.934 385 K CB 0.723 33.225 32.500 0.003 0.000 1.027 385 K HN -0.045 nan 8.250 nan 0.000 0.478 386 P HA 0.002 nan 4.420 nan 0.000 0.271 386 P C -0.699 176.509 177.300 -0.153 0.000 1.220 386 P CA 0.376 63.436 63.100 -0.066 0.000 0.768 386 P CB 0.431 32.158 31.700 0.044 0.000 0.848 387 N N 0.279 118.818 118.700 -0.267 0.000 2.753 387 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 387 N C -0.456 174.958 175.510 -0.160 0.000 1.097 387 N CA 0.108 52.979 53.050 -0.299 0.000 0.786 387 N CB -0.623 37.577 38.487 -0.479 0.000 1.137 387 N HN 0.561 nan 8.380 nan 0.000 0.566 388 S N 0.277 115.911 115.700 -0.110 0.000 2.568 388 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 388 S C 0.449 174.998 174.600 -0.085 0.000 1.338 388 S CA 0.038 58.191 58.200 -0.077 0.000 1.045 388 S CB 1.567 64.736 63.200 -0.052 0.000 0.873 388 S HN 0.283 nan 8.310 nan 0.000 0.516 389 K N 1.511 121.859 120.400 -0.085 0.000 2.972 389 K HA 0.285 4.605 4.320 -0.000 0.000 0.209 389 K C -0.989 175.539 176.600 -0.121 0.000 1.128 389 K CA -0.126 56.098 56.287 -0.105 0.000 1.024 389 K CB 0.333 32.769 32.500 -0.105 0.000 0.754 389 K HN 0.547 nan 8.250 nan 0.000 0.454 390 L N 2.474 123.634 121.223 -0.105 0.000 2.312 390 L HA 0.188 4.528 4.340 -0.000 0.000 0.287 390 L C 0.009 176.791 176.870 -0.146 0.000 1.091 390 L CA -0.143 54.631 54.840 -0.110 0.000 0.846 390 L CB 0.686 42.697 42.059 -0.080 0.000 1.219 390 L HN 0.247 nan 8.230 nan 0.000 0.439 391 Q N 4.818 124.497 119.800 -0.201 0.000 2.340 391 Q HA 0.495 4.835 4.340 -0.000 0.000 0.259 391 Q C -1.078 174.820 176.000 -0.171 0.000 0.964 391 Q CA -0.602 55.031 55.803 -0.283 0.000 0.900 391 Q CB 1.182 29.598 28.738 -0.537 0.000 1.228 391 Q HN 0.450 nan 8.270 nan 0.000 0.449 392 I N 2.182 122.686 120.570 -0.110 0.000 2.892 392 I HA 0.276 4.446 4.170 -0.000 0.000 0.306 392 I C 0.059 176.206 176.117 0.050 0.000 1.078 392 I CA -0.988 60.289 61.300 -0.038 0.000 1.032 392 I CB 1.424 39.393 38.000 -0.051 0.000 1.229 392 I HN 0.931 nan 8.210 nan 0.000 0.435 393 N N 1.484 120.267 118.700 0.137 0.000 2.705 393 N HA -0.249 4.491 4.740 -0.000 0.000 0.255 393 N C -0.051 175.682 175.510 0.372 0.000 1.008 393 N CA 0.283 53.510 53.050 0.296 0.000 0.742 393 N CB -0.771 37.970 38.487 0.423 0.000 0.906 393 N HN 0.566 nan 8.380 nan 0.000 0.541 394 R N 0.918 121.593 120.500 0.293 0.000 2.340 394 R HA 0.284 4.624 4.340 -0.000 0.000 0.300 394 R C -0.543 175.948 176.300 0.319 0.000 1.069 394 R CA -0.111 56.199 56.100 0.349 0.000 0.984 394 R CB 0.879 31.318 30.300 0.231 0.000 1.003 394 R HN 0.187 nan 8.270 nan 0.000 0.459 395 Q N 2.538 122.536 119.800 0.330 0.000 2.365 395 Q HA 0.355 4.695 4.340 -0.000 0.000 0.269 395 Q C -1.178 174.973 176.000 0.251 0.000 1.061 395 Q CA -1.224 54.750 55.803 0.284 0.000 0.816 395 Q CB 2.946 31.841 28.738 0.261 0.000 1.325 395 Q HN 0.465 nan 8.270 nan 0.000 0.446 396 V N 4.669 124.727 119.914 0.239 0.000 2.304 396 V HA 0.059 4.179 4.120 -0.000 0.000 0.262 396 V C 0.951 177.204 176.094 0.265 0.000 1.061 396 V CA 0.014 62.442 62.300 0.213 0.000 0.872 396 V CB 0.425 32.347 31.823 0.166 0.000 1.077 396 V HN 0.803 nan 8.190 nan 0.000 0.480 397 I N 4.507 125.236 120.570 0.264 0.000 2.439 397 I HA 0.032 4.202 4.170 -0.000 0.000 0.251 397 I C 0.682 177.016 176.117 0.361 0.000 1.139 397 I CA 1.401 62.857 61.300 0.260 0.000 1.438 397 I CB -0.017 38.102 38.000 0.198 0.000 1.085 397 I HN 0.322 nan 8.210 nan 0.000 0.427 398 V N 1.746 121.844 119.914 0.306 0.000 2.610 398 V HA 0.112 4.232 4.120 -0.000 0.000 0.298 398 V C -0.999 175.205 176.094 0.184 0.000 1.067 398 V CA -1.527 60.929 62.300 0.260 0.000 0.894 398 V CB 1.955 33.948 31.823 0.284 0.000 1.015 398 V HN 0.295 nan 8.190 nan 0.000 0.432 399 D N 3.444 123.919 120.400 0.126 0.000 2.506 399 D HA -0.006 4.634 4.640 -0.000 0.000 0.234 399 D C 1.269 177.625 176.300 0.094 0.000 1.143 399 D CA -0.170 53.883 54.000 0.089 0.000 0.871 399 D CB 0.905 41.735 40.800 0.050 0.000 1.190 399 D HN 0.554 nan 8.370 nan 0.000 0.459 400 R N 2.072 122.618 120.500 0.077 0.000 2.153 400 R HA -0.201 4.138 4.340 -0.000 0.000 0.252 400 R C 1.886 178.224 176.300 0.062 0.000 1.158 400 R CA 1.817 57.958 56.100 0.068 0.000 0.975 400 R CB -0.830 29.497 30.300 0.045 0.000 0.871 400 R HN 0.717 nan 8.270 nan 0.000 0.450 401 G N -0.371 108.459 108.800 0.051 0.000 2.956 401 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.207 401 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.207 401 G C -0.277 174.660 174.900 0.060 0.000 1.162 401 G CA -0.111 45.014 45.100 0.042 0.000 0.796 401 G HN 0.420 nan 8.290 nan 0.000 0.527 402 N N -0.395 118.357 118.700 0.087 0.000 2.265 402 N HA 0.436 5.176 4.740 -0.000 0.000 0.300 402 N C -0.406 175.185 175.510 0.135 0.000 1.148 402 N CA -0.930 52.183 53.050 0.106 0.000 0.772 402 N CB 1.654 40.209 38.487 0.114 0.000 1.434 402 N HN 0.135 nan 8.380 nan 0.000 0.481 403 R N -0.173 120.413 120.500 0.142 0.000 2.536 403 R HA 0.557 4.897 4.340 -0.000 0.000 0.279 403 R C -0.343 176.068 176.300 0.185 0.000 1.001 403 R CA -0.495 55.704 56.100 0.165 0.000 1.027 403 R CB 1.149 31.540 30.300 0.153 0.000 1.096 403 R HN 0.648 nan 8.270 nan 0.000 0.502 404 S N 0.146 115.971 115.700 0.210 0.000 3.565 404 S HA 0.903 5.373 4.470 -0.000 0.000 0.242 404 S C 0.403 175.135 174.600 0.219 0.000 1.023 404 S CA -0.156 58.181 58.200 0.228 0.000 1.300 404 S CB 1.234 64.615 63.200 0.301 0.000 1.198 404 S HN 0.959 nan 8.310 nan 0.000 0.697 405 G N -0.675 108.281 108.800 0.260 0.000 2.566 405 G HA2 0.330 4.290 3.960 -0.000 0.000 0.138 405 G HA3 0.330 4.290 3.960 -0.000 0.000 0.138 405 G C -1.624 173.515 174.900 0.398 0.000 1.133 405 G CA -0.733 44.525 45.100 0.264 0.000 1.037 405 G HN 0.502 nan 8.290 nan 0.000 0.491 406 Y N 0.988 121.415 120.300 0.210 0.000 2.607 406 Y HA 0.554 5.103 4.550 -0.000 0.000 0.348 406 Y C 1.098 177.138 175.900 0.234 0.000 1.261 406 Y CA -0.003 58.236 58.100 0.230 0.000 1.480 406 Y CB 1.142 39.767 38.460 0.275 0.000 1.358 406 Y HN 0.638 nan 8.280 nan 0.000 0.630 407 S N 0.108 115.986 115.700 0.297 0.000 2.564 407 S HA 0.904 5.374 4.470 -0.000 0.000 0.274 407 S C -0.486 174.014 174.600 -0.167 0.000 1.124 407 S CA 0.132 58.359 58.200 0.045 0.000 0.869 407 S CB 1.884 65.270 63.200 0.309 0.000 1.105 407 S HN 1.071 nan 8.310 nan 0.000 0.472 408 G N 1.318 109.642 108.800 -0.793 0.000 2.682 408 G HA2 0.691 4.651 3.960 -0.000 0.000 0.303 408 G HA3 0.691 4.651 3.960 -0.000 0.000 0.303 408 G C -1.912 172.751 174.900 -0.395 0.000 1.341 408 G CA -0.511 44.307 45.100 -0.470 0.000 0.784 408 G HN 0.995 nan 8.290 nan 0.000 0.497 409 I N -0.531 120.035 120.570 -0.007 0.000 2.969 409 I HA 0.825 4.995 4.170 -0.000 0.000 0.307 409 I C -1.662 174.630 176.117 0.291 0.000 1.149 409 I CA -1.391 59.882 61.300 -0.046 0.000 1.008 409 I CB 2.268 40.186 38.000 -0.138 0.000 1.232 409 I HN 0.652 nan 8.210 nan 0.000 0.435 410 F N 2.528 122.453 119.950 -0.043 0.000 2.668 410 F HA 0.761 5.288 4.527 -0.000 0.000 0.309 410 F C -1.569 174.192 175.800 -0.065 0.000 1.117 410 F CA -0.801 57.214 58.000 0.025 0.000 0.951 410 F CB 1.235 40.333 39.000 0.163 0.000 1.323 410 F HN 0.229 nan 8.300 nan 0.000 0.451 411 S N 1.191 116.890 115.700 -0.001 0.000 2.526 411 S HA 0.808 5.278 4.470 -0.000 0.000 0.293 411 S C -0.858 173.856 174.600 0.189 0.000 1.092 411 S CA -0.640 57.499 58.200 -0.102 0.000 0.980 411 S CB 1.838 64.943 63.200 -0.159 0.000 1.048 411 S HN 1.265 nan 8.310 nan 0.000 0.483 412 V N -0.457 119.528 119.914 0.118 0.000 2.680 412 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 412 V C -0.407 175.784 176.094 0.161 0.000 1.052 412 V CA -0.823 61.596 62.300 0.199 0.000 0.908 412 V CB 1.709 33.566 31.823 0.056 0.000 1.001 412 V HN 0.957 nan 8.190 nan 0.000 0.431 413 E N 3.118 123.384 120.200 0.111 0.000 2.129 413 E HA 0.486 4.836 4.350 -0.000 0.000 0.283 413 E C 0.562 177.140 176.600 -0.037 0.000 1.080 413 E CA 0.055 56.452 56.400 -0.006 0.000 0.867 413 E CB 0.898 30.476 29.700 -0.204 0.000 1.056 413 E HN 1.104 nan 8.360 nan 0.000 0.404 414 G N 3.072 111.853 108.800 -0.031 0.000 2.588 414 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.278 414 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.278 414 G C 0.664 175.536 174.900 -0.047 0.000 1.307 414 G CA -0.377 44.697 45.100 -0.043 0.000 1.016 414 G HN 0.619 nan 8.290 nan 0.000 0.503 415 K N -1.251 119.124 120.400 -0.042 0.000 2.283 415 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 415 K C 1.666 178.242 176.600 -0.041 0.000 1.048 415 K CA 1.770 58.032 56.287 -0.042 0.000 0.948 415 K CB -0.043 32.436 32.500 -0.034 0.000 0.742 415 K HN 0.459 nan 8.250 nan 0.000 0.458 416 S N -1.499 114.180 115.700 -0.034 0.000 2.817 416 S HA 0.154 4.624 4.470 -0.000 0.000 0.262 416 S C -0.033 174.555 174.600 -0.021 0.000 1.051 416 S CA -0.346 57.837 58.200 -0.029 0.000 1.185 416 S CB -0.566 62.621 63.200 -0.022 0.000 1.152 416 S HN 0.369 nan 8.310 nan 0.000 0.653 417 c N 0.865 119.453 118.600 -0.020 0.000 3.284 417 c HA 0.768 5.338 4.570 -0.000 0.000 0.338 417 c C -0.487 173.602 174.090 -0.001 0.000 1.237 417 c CA -1.698 54.628 56.329 -0.007 0.000 1.276 417 c CB 0.264 42.768 42.510 -0.010 0.000 1.601 417 c HN 0.624 nan 8.230 nan 0.000 0.494 418 I N 0.990 121.578 120.570 0.031 0.000 2.441 418 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 418 I C 0.089 176.182 176.117 -0.040 0.000 1.049 418 I CA 0.218 61.556 61.300 0.064 0.000 1.381 418 I CB 0.369 38.465 38.000 0.161 0.000 1.409 418 I HN 0.848 nan 8.210 nan 0.000 0.523 419 N N 5.047 123.697 118.700 -0.083 0.000 2.472 419 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 419 N C -0.916 174.396 175.510 -0.330 0.000 1.156 419 N CA -0.925 52.001 53.050 -0.206 0.000 0.940 419 N CB 1.102 39.464 38.487 -0.208 0.000 1.200 419 N HN 0.549 nan 8.380 nan 0.000 0.511 420 R N 1.320 121.527 120.500 -0.488 0.000 2.562 420 R HA 0.536 4.876 4.340 -0.000 0.000 0.298 420 R C -1.043 174.884 176.300 -0.623 0.000 0.961 420 R CA -0.438 55.251 56.100 -0.684 0.000 0.881 420 R CB 0.843 30.407 30.300 -1.226 0.000 1.159 420 R HN 0.556 nan 8.270 nan 0.000 0.450 421 c N 2.033 120.130 118.600 -0.838 0.000 3.080 421 c HA 0.771 5.341 4.570 -0.000 0.000 0.307 421 c C -0.782 172.803 174.090 -0.841 0.000 1.311 421 c CA -1.000 54.774 56.329 -0.926 0.000 1.533 421 c CB 1.396 43.044 42.510 -1.437 0.000 1.970 421 c HN 0.863 nan 8.230 nan 0.000 0.467 422 F N 0.090 119.628 119.950 -0.687 0.000 2.613 422 F HA 0.871 5.397 4.527 -0.000 0.000 0.314 422 F C -1.014 174.783 175.800 -0.006 0.000 1.075 422 F CA -1.206 56.443 58.000 -0.585 0.000 0.945 422 F CB 0.915 39.127 39.000 -1.313 0.000 1.310 422 F HN 0.719 nan 8.300 nan 0.000 0.467 423 Y N 0.781 121.164 120.300 0.138 0.000 2.536 423 Y HA 0.816 5.366 4.550 -0.000 0.000 0.347 423 Y C -1.853 174.141 175.900 0.156 0.000 1.000 423 Y CA -2.207 55.956 58.100 0.105 0.000 1.051 423 Y CB 1.478 40.032 38.460 0.155 0.000 1.259 423 Y HN 0.823 nan 8.280 nan 0.000 0.468 424 V N 2.821 122.898 119.914 0.273 0.000 2.482 424 V HA 0.371 4.490 4.120 -0.000 0.000 0.295 424 V C -0.817 175.434 176.094 0.263 0.000 1.026 424 V CA -0.620 61.756 62.300 0.125 0.000 0.856 424 V CB 1.310 32.968 31.823 -0.275 0.000 1.001 424 V HN 1.011 nan 8.190 nan 0.000 0.424 425 E N 5.968 126.375 120.200 0.345 0.000 2.366 425 E HA 0.256 4.606 4.350 -0.000 0.000 0.266 425 E C -0.952 175.776 176.600 0.213 0.000 1.015 425 E CA -0.328 56.244 56.400 0.288 0.000 0.906 425 E CB 0.756 30.643 29.700 0.311 0.000 0.979 425 E HN 0.791 nan 8.360 nan 0.000 0.443 426 L N 7.594 128.929 121.223 0.187 0.000 2.360 426 L HA 0.292 4.632 4.340 -0.000 0.000 0.265 426 L C 0.162 177.133 176.870 0.167 0.000 1.066 426 L CA -0.909 54.038 54.840 0.177 0.000 0.929 426 L CB -0.017 42.147 42.059 0.175 0.000 1.306 426 L HN 0.607 nan 8.230 nan 0.000 0.434 427 I N 1.708 122.372 120.570 0.156 0.000 2.634 427 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 427 I C -0.126 176.083 176.117 0.154 0.000 1.124 427 I CA 0.476 61.861 61.300 0.142 0.000 1.417 427 I CB 0.404 38.461 38.000 0.095 0.000 1.396 427 I HN 0.438 nan 8.210 nan 0.000 0.571 428 R N 4.499 125.112 120.500 0.188 0.000 2.774 428 R HA 0.783 5.123 4.340 -0.000 0.000 0.272 428 R C -0.128 176.266 176.300 0.156 0.000 1.000 428 R CA -0.376 55.837 56.100 0.189 0.000 0.906 428 R CB 1.324 31.799 30.300 0.291 0.000 1.227 428 R HN 1.194 nan 8.270 nan 0.000 0.468 429 G N 1.045 109.790 108.800 -0.092 0.000 2.447 429 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.220 429 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.220 429 G C -0.987 173.753 174.900 -0.268 0.000 1.261 429 G CA -0.897 43.967 45.100 -0.394 0.000 1.000 429 G HN 0.364 nan 8.290 nan 0.000 0.515 430 R N 0.870 121.202 120.500 -0.280 0.000 2.697 430 R HA 0.392 4.732 4.340 -0.000 0.000 0.265 430 R C 1.320 177.550 176.300 -0.117 0.000 1.009 430 R CA 1.301 57.279 56.100 -0.204 0.000 1.099 430 R CB 0.166 30.376 30.300 -0.151 0.000 0.965 430 R HN 0.944 nan 8.270 nan 0.000 0.428 431 K N 0.857 121.185 120.400 -0.121 0.000 8.174 431 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 431 K C 1.489 178.044 176.600 -0.074 0.000 1.574 431 K CA 0.678 56.916 56.287 -0.083 0.000 0.982 431 K CB -0.950 31.516 32.500 -0.057 0.000 0.381 431 K HN 0.380 nan 8.250 nan 0.000 0.468 432 Q N 1.582 121.358 119.800 -0.040 0.000 2.084 432 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 432 Q C -0.213 175.759 176.000 -0.046 0.000 0.978 432 Q CA 1.484 57.288 55.803 0.001 0.000 0.844 432 Q CB 0.155 28.932 28.738 0.065 0.000 0.898 432 Q HN 0.241 nan 8.270 nan 0.000 0.426 433 E N -0.106 120.031 120.200 -0.105 0.000 2.102 433 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 433 E C -0.122 176.318 176.600 -0.267 0.000 0.894 433 E CA 0.042 56.347 56.400 -0.159 0.000 0.746 433 E CB 1.214 30.819 29.700 -0.158 0.000 1.129 433 E HN 0.216 nan 8.360 nan 0.000 0.416 434 T N -0.526 113.872 114.554 -0.260 0.000 3.107 434 T HA 0.032 4.382 4.350 -0.000 0.000 0.249 434 T C 1.065 175.516 174.700 -0.416 0.000 1.096 434 T CA -0.017 61.858 62.100 -0.374 0.000 1.012 434 T CB 0.057 68.734 68.868 -0.319 0.000 0.977 434 T HN 0.147 nan 8.240 nan 0.000 0.527 435 E N 1.387 121.399 120.200 -0.313 0.000 2.204 435 E HA 0.042 4.391 4.350 -0.000 0.000 0.195 435 E C 1.122 177.537 176.600 -0.308 0.000 0.990 435 E CA 0.795 57.048 56.400 -0.246 0.000 0.821 435 E CB -0.167 29.442 29.700 -0.152 0.000 0.750 435 E HN 0.763 nan 8.360 nan 0.000 0.477 436 V N -4.749 114.875 119.914 -0.483 0.000 3.155 436 V HA 0.433 4.553 4.120 -0.000 0.000 0.313 436 V C -0.361 175.331 176.094 -0.671 0.000 1.162 436 V CA -1.056 60.917 62.300 -0.544 0.000 1.048 436 V CB 1.132 32.413 31.823 -0.903 0.000 1.092 436 V HN 0.108 nan 8.190 nan 0.000 0.447 437 W N -0.194 120.904 121.300 -0.336 0.000 3.127 437 W HA 0.397 5.057 4.660 -0.000 0.000 0.344 437 W C 0.734 177.207 176.519 -0.076 0.000 1.151 437 W CA -0.519 56.735 57.345 -0.152 0.000 1.765 437 W CB 0.359 29.817 29.460 -0.004 0.000 1.085 437 W HN 0.750 nan 8.180 nan 0.000 0.596 438 W N 0.134 121.550 121.300 0.194 0.000 2.353 438 W HA 0.736 5.396 4.660 -0.000 0.000 0.377 438 W C -0.604 175.969 176.519 0.091 0.000 1.375 438 W CA -0.827 56.604 57.345 0.143 0.000 1.503 438 W CB -0.227 29.307 29.460 0.124 0.000 1.345 438 W HN -0.460 nan 8.180 nan 0.000 0.683 439 T N 1.144 115.995 114.554 0.493 0.000 3.187 439 T HA 0.282 4.632 4.350 -0.000 0.000 0.328 439 T C -0.685 174.225 174.700 0.351 0.000 0.951 439 T CA -0.316 61.980 62.100 0.327 0.000 1.049 439 T CB 1.232 70.191 68.868 0.151 0.000 1.015 439 T HN 0.522 nan 8.240 nan 0.000 0.461 440 S N 2.511 118.470 115.700 0.432 0.000 2.851 440 S HA 0.878 5.348 4.470 -0.000 0.000 0.317 440 S C -1.417 173.319 174.600 0.226 0.000 1.144 440 S CA -0.675 57.685 58.200 0.265 0.000 0.862 440 S CB 1.297 64.595 63.200 0.164 0.000 1.259 440 S HN 0.854 nan 8.310 nan 0.000 0.564 441 N N -0.602 118.201 118.700 0.172 0.000 3.020 441 N HA 0.488 5.228 4.740 -0.000 0.000 0.248 441 N C -1.575 174.023 175.510 0.147 0.000 1.480 441 N CA -0.413 52.734 53.050 0.162 0.000 0.874 441 N CB 1.258 39.830 38.487 0.141 0.000 1.433 441 N HN 0.738 nan 8.380 nan 0.000 0.530 442 S N -0.767 115.018 115.700 0.142 0.000 2.720 442 S HA 0.828 5.298 4.470 -0.000 0.000 0.287 442 S C -0.305 174.368 174.600 0.122 0.000 1.168 442 S CA -0.855 57.414 58.200 0.116 0.000 0.832 442 S CB 1.291 64.552 63.200 0.101 0.000 1.166 442 S HN 0.806 nan 8.310 nan 0.000 0.493 443 I N -1.966 118.658 120.570 0.091 0.000 2.969 443 I HA 0.924 5.093 4.170 -0.000 0.000 0.307 443 I C -1.479 174.698 176.117 0.100 0.000 1.149 443 I CA -1.310 60.057 61.300 0.111 0.000 1.008 443 I CB 1.898 39.946 38.000 0.080 0.000 1.232 443 I HN 0.635 nan 8.210 nan 0.000 0.435 444 V N 4.731 124.729 119.914 0.140 0.000 2.733 444 V HA 0.756 4.876 4.120 -0.000 0.000 0.306 444 V C -1.571 174.619 176.094 0.161 0.000 1.084 444 V CA -0.423 61.968 62.300 0.151 0.000 0.905 444 V CB 2.010 33.989 31.823 0.260 0.000 1.010 444 V HN 0.778 nan 8.190 nan 0.000 0.424 445 V N 7.452 127.431 119.914 0.108 0.000 2.789 445 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 445 V C -1.786 174.350 176.094 0.071 0.000 1.073 445 V CA -0.366 61.997 62.300 0.106 0.000 0.921 445 V CB 2.042 33.978 31.823 0.188 0.000 1.009 445 V HN 0.787 nan 8.190 nan 0.000 0.426 446 F N 3.879 123.500 119.950 -0.549 0.000 2.593 446 F HA 0.821 5.348 4.527 -0.000 0.000 0.320 446 F C 0.274 175.776 175.800 -0.496 0.000 1.060 446 F CA -0.798 56.925 58.000 -0.463 0.000 0.940 446 F CB 1.900 40.593 39.000 -0.511 0.000 1.268 446 F HN 0.620 nan 8.300 nan 0.000 0.475 447 c N 0.555 119.078 118.600 -0.129 0.000 2.667 447 c HA 0.797 5.367 4.570 -0.000 0.000 0.323 447 c C 0.589 174.730 174.090 0.086 0.000 1.214 447 c CA -0.883 55.301 56.329 -0.241 0.000 1.721 447 c CB 1.580 43.740 42.510 -0.583 0.000 2.275 447 c HN 0.994 nan 8.230 nan 0.000 0.491 448 G N 1.104 109.956 108.800 0.087 0.000 2.483 448 G HA2 0.503 4.463 3.960 -0.000 0.000 0.248 448 G HA3 0.503 4.463 3.960 -0.000 0.000 0.248 448 G C -0.324 174.478 174.900 -0.163 0.000 1.248 448 G CA 0.345 45.423 45.100 -0.036 0.000 0.838 448 G HN 0.795 nan 8.290 nan 0.000 0.566 449 T N -1.924 112.504 114.554 -0.210 0.000 2.883 449 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 449 T C 1.066 175.721 174.700 -0.074 0.000 1.117 449 T CA 0.164 62.205 62.100 -0.097 0.000 1.006 449 T CB 1.556 70.427 68.868 0.006 0.000 1.191 449 T HN 0.879 nan 8.240 nan 0.000 0.508 450 S N 0.792 116.475 115.700 -0.027 0.000 2.559 450 S HA 0.415 4.885 4.470 -0.000 0.000 0.226 450 S C 1.027 175.639 174.600 0.020 0.000 1.000 450 S CA 0.132 58.330 58.200 -0.003 0.000 0.948 450 S CB 0.145 63.340 63.200 -0.008 0.000 0.870 450 S HN 0.902 nan 8.310 nan 0.000 0.497 451 G N 1.686 110.506 108.800 0.034 0.000 2.543 451 G HA2 0.534 4.493 3.960 -0.000 0.000 0.267 451 G HA3 0.534 4.493 3.960 -0.000 0.000 0.267 451 G C 0.021 174.935 174.900 0.023 0.000 1.406 451 G CA -0.001 45.118 45.100 0.032 0.000 1.048 451 G HN 0.473 nan 8.290 nan 0.000 0.548 452 T N -2.582 111.963 114.554 -0.015 0.000 2.884 452 T HA 0.683 5.033 4.350 -0.000 0.000 0.277 452 T C -0.680 174.004 174.700 -0.027 0.000 0.976 452 T CA -0.293 61.710 62.100 -0.162 0.000 0.956 452 T CB 1.438 70.232 68.868 -0.124 0.000 1.113 452 T HN 1.102 nan 8.240 nan 0.000 0.554 453 Y N -3.407 116.948 120.300 0.093 0.000 2.741 453 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 453 Y C 0.132 176.124 175.900 0.153 0.000 1.226 453 Y CA -1.377 56.800 58.100 0.128 0.000 1.072 453 Y CB 0.490 39.044 38.460 0.156 0.000 1.331 453 Y HN 0.904 nan 8.280 nan 0.000 0.453 454 G N -0.373 108.700 108.800 0.455 0.000 3.227 454 G HA2 0.542 4.502 3.960 -0.000 0.000 0.171 454 G HA3 0.542 4.502 3.960 -0.000 0.000 0.171 454 G C -1.003 174.146 174.900 0.415 0.000 1.463 454 G CA -0.139 45.174 45.100 0.355 0.000 1.016 454 G HN 0.852 nan 8.290 nan 0.000 0.594 455 T N -2.237 112.518 114.554 0.335 0.000 2.894 455 T HA 0.642 4.992 4.350 -0.000 0.000 0.309 455 T C -0.329 174.483 174.700 0.186 0.000 1.208 455 T CA 0.623 62.898 62.100 0.293 0.000 1.016 455 T CB 1.434 70.421 68.868 0.200 0.000 1.192 455 T HN 1.694 nan 8.240 nan 0.000 0.491 456 G N 0.963 109.795 108.800 0.053 0.000 2.341 456 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 456 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 456 G C -1.466 173.087 174.900 -0.579 0.000 1.274 456 G CA 0.108 44.940 45.100 -0.446 0.000 0.853 456 G HN 1.026 nan 8.290 nan 0.000 0.493 457 S N -0.789 114.296 115.700 -1.026 0.000 2.592 457 S HA 0.603 5.073 4.470 -0.000 0.000 0.275 457 S C -2.063 172.219 174.600 -0.531 0.000 1.169 457 S CA -0.506 57.431 58.200 -0.439 0.000 0.958 457 S CB 0.756 63.858 63.200 -0.164 0.000 1.095 457 S HN 0.630 nan 8.310 nan 0.000 0.471 458 W N 6.362 127.785 121.300 0.205 0.000 2.483 458 W HA 0.310 4.970 4.660 -0.000 0.000 0.291 458 W C -2.706 173.914 176.519 0.169 0.000 0.997 458 W CA -1.431 56.031 57.345 0.195 0.000 1.591 458 W CB 1.360 30.980 29.460 0.267 0.000 1.434 458 W HN 0.511 nan 8.180 nan 0.000 0.420 459 P HA 0.119 nan 4.420 nan 0.000 0.297 459 P C 0.585 178.003 177.300 0.198 0.000 1.307 459 P CA -0.068 63.161 63.100 0.215 0.000 0.773 459 P CB 1.806 33.596 31.700 0.149 0.000 1.265 460 D N -0.654 119.848 120.400 0.169 0.000 2.084 460 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 460 D C 1.376 177.755 176.300 0.132 0.000 0.990 460 D CA 2.656 56.746 54.000 0.151 0.000 0.826 460 D CB -0.829 40.062 40.800 0.151 0.000 0.971 460 D HN 0.695 nan 8.370 nan 0.000 0.453 461 G N -0.879 107.993 108.800 0.120 0.000 2.157 461 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.248 461 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.248 461 G C 0.303 175.258 174.900 0.091 0.000 0.979 461 G CA 0.517 45.677 45.100 0.099 0.000 0.650 461 G HN 0.804 nan 8.290 nan 0.000 0.529 462 A N 0.234 123.118 122.820 0.107 0.000 2.301 462 A HA 0.563 4.883 4.320 -0.000 0.000 0.298 462 A C 0.145 177.796 177.584 0.111 0.000 1.185 462 A CA 0.042 52.146 52.037 0.112 0.000 0.830 462 A CB 0.639 19.724 19.000 0.142 0.000 1.112 462 A HN 0.292 nan 8.150 nan 0.000 0.508 463 D N 3.394 123.851 120.400 0.096 0.000 2.352 463 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 463 D C 1.182 177.544 176.300 0.102 0.000 1.224 463 D CA -0.357 53.693 54.000 0.083 0.000 0.879 463 D CB 0.368 41.207 40.800 0.065 0.000 1.057 463 D HN 0.386 nan 8.370 nan 0.000 0.491 464 I N 3.976 124.603 120.570 0.095 0.000 2.300 464 I HA -0.318 3.852 4.170 -0.000 0.000 0.252 464 I C 1.002 177.167 176.117 0.081 0.000 1.119 464 I CA 1.299 62.654 61.300 0.091 0.000 1.384 464 I CB -0.588 37.426 38.000 0.024 0.000 1.062 464 I HN 0.410 nan 8.210 nan 0.000 0.426 465 N N 0.069 118.805 118.700 0.060 0.000 2.362 465 N HA 0.084 4.824 4.740 -0.000 0.000 0.204 465 N C 0.706 176.257 175.510 0.068 0.000 1.166 465 N CA 0.212 53.293 53.050 0.052 0.000 0.831 465 N CB 0.119 38.625 38.487 0.032 0.000 1.008 465 N HN 0.318 nan 8.380 nan 0.000 0.472 466 L N -0.576 120.701 121.223 0.090 0.000 3.267 466 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 466 L C -0.488 176.448 176.870 0.110 0.000 1.260 466 L CA -0.079 54.811 54.840 0.085 0.000 1.034 466 L CB 0.125 42.225 42.059 0.069 0.000 1.413 466 L HN 0.141 nan 8.230 nan 0.000 0.594 467 M N 1.030 120.728 119.600 0.163 0.000 2.598 467 M HA 0.520 5.000 4.480 -0.000 0.000 0.317 467 M C -2.135 174.302 176.300 0.229 0.000 1.201 467 M CA -1.850 53.584 55.300 0.224 0.000 0.971 467 M CB 1.024 33.890 32.600 0.443 0.000 1.657 467 M HN -0.197 nan 8.290 nan 0.000 0.470 468 P HA 0.382 nan 4.420 nan 0.000 0.282 468 P C 0.164 177.669 177.300 0.341 0.000 1.286 468 P CA -0.357 62.859 63.100 0.193 0.000 0.777 468 P CB 0.720 32.483 31.700 0.105 0.000 1.184 469 I N 0.000 120.744 120.570 0.291 0.000 2.984 469 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 469 I CA 0.000 61.518 61.300 0.364 0.000 1.566 469 I CB 0.000 38.362 38.000 0.604 0.000 1.214 469 I HN 0.000 nan 8.210 nan 0.000 0.494