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 1xdn_1_A DATA FIRST_RESID 52 DATA SEQUENCE QSDFSPYIEI DLPSESRIQS LHKSGLAAQE WVACEKVHGT NFGIYLINQG DATA SEQUENCE DHEVVRFAKR SGIXDPNENF FGYHILIDEF TAQIRILNDL LKQKYGLSRV DATA SEQUENCE GRLVLNGELF GAKYKHPLVP KSEKWCTLPN GKKFPIAGVQ IQREPFPQYS DATA SEQUENCE PELHFFAFDI KYSVSGAEED FVLLGYDEFV EFSSKVPNLL YARALVRGTL DATA SEQUENCE DECLAFDVEN FXTPLPALLG LGNYPLEGNL AEGVVIRHVR RGDPAVEKHN DATA SEQUENCE VSTIIKLRCS SFXEL 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 176.040 176.000 0.067 0.000 1.003 52 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 52 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 53 S N -0.114 115.609 115.700 0.038 0.000 2.440 53 S HA -0.118 4.355 4.470 0.004 0.000 0.238 53 S C 1.121 175.759 174.600 0.063 0.000 1.010 53 S CA 1.492 59.720 58.200 0.048 0.000 0.972 53 S CB 0.011 63.225 63.200 0.022 0.000 0.774 53 S HN 0.132 nan 8.310 nan 0.000 0.501 54 D N 0.209 120.637 120.400 0.048 0.000 2.348 54 D HA 0.205 4.847 4.640 0.004 0.000 0.211 54 D C 0.055 176.422 176.300 0.111 0.000 0.998 54 D CA 0.021 54.061 54.000 0.067 0.000 0.873 54 D CB -0.178 40.627 40.800 0.007 0.000 0.925 54 D HN 0.478 nan 8.370 nan 0.000 0.524 55 F N 1.653 121.544 119.950 -0.098 0.000 2.443 55 F HA 0.240 4.769 4.527 0.004 0.000 0.353 55 F C 0.181 176.052 175.800 0.120 0.000 1.101 55 F CA -0.608 57.331 58.000 -0.102 0.000 1.226 55 F CB 1.137 40.048 39.000 -0.149 0.000 1.140 55 F HN -0.388 nan 8.300 nan 0.000 0.557 56 S N 7.681 123.093 115.700 -0.480 0.000 2.669 56 S HA 0.520 4.992 4.470 0.004 0.000 0.315 56 S C -2.705 171.376 174.600 -0.866 0.000 1.106 56 S CA -1.617 56.283 58.200 -0.501 0.000 1.107 56 S CB 0.500 63.585 63.200 -0.192 0.000 0.990 56 S HN 0.423 nan 8.310 nan 0.000 0.471 57 P HA 0.088 nan 4.420 nan 0.000 0.266 57 P C -0.789 176.421 177.300 -0.149 0.000 1.195 57 P CA -0.025 62.804 63.100 -0.452 0.000 0.768 57 P CB 0.198 31.810 31.700 -0.146 0.000 0.838 58 Y N 3.614 123.865 120.300 -0.083 0.000 2.378 58 Y HA 0.454 5.006 4.550 0.004 0.000 0.351 58 Y C 0.726 176.621 175.900 -0.007 0.000 1.351 58 Y CA -0.484 57.603 58.100 -0.021 0.000 1.616 58 Y CB 0.421 38.941 38.460 0.100 0.000 1.622 58 Y HN 0.273 nan 8.280 nan 0.000 0.568 59 I N -1.127 119.103 120.570 -0.567 0.000 2.863 59 I HA 0.554 4.726 4.170 0.004 0.000 0.311 59 I C -0.963 175.078 176.117 -0.126 0.000 1.026 59 I CA -1.019 60.072 61.300 -0.348 0.000 1.077 59 I CB 2.015 39.723 38.000 -0.488 0.000 1.262 59 I HN 0.509 nan 8.210 nan 0.000 0.461 60 E N 2.975 123.137 120.200 -0.063 0.000 2.318 60 E HA 0.615 4.967 4.350 0.004 0.000 0.265 60 E C -1.042 175.529 176.600 -0.049 0.000 1.069 60 E CA -0.694 55.698 56.400 -0.013 0.000 0.893 60 E CB 2.201 31.914 29.700 0.022 0.000 1.076 60 E HN 0.452 nan 8.360 nan 0.000 0.414 61 I N 1.700 122.258 120.570 -0.020 0.000 2.498 61 I HA 0.221 4.393 4.170 0.004 0.000 0.290 61 I C -0.777 175.340 176.117 0.000 0.000 1.032 61 I CA -0.918 60.367 61.300 -0.026 0.000 1.073 61 I CB 1.800 39.779 38.000 -0.034 0.000 1.251 61 I HN 0.311 nan 8.210 nan 0.000 0.426 62 D N 6.029 126.429 120.400 0.001 0.000 2.225 62 D HA 0.442 5.084 4.640 0.004 0.000 0.249 62 D C 0.056 176.365 176.300 0.015 0.000 1.052 62 D CA -0.374 53.633 54.000 0.012 0.000 0.909 62 D CB 1.665 42.472 40.800 0.010 0.000 1.186 62 D HN 0.252 nan 8.370 nan 0.000 0.431 63 L N 2.207 123.442 121.223 0.020 0.000 2.483 63 L HA 0.122 4.464 4.340 0.004 0.000 0.275 63 L C -1.732 175.144 176.870 0.010 0.000 1.220 63 L CA -1.226 53.625 54.840 0.019 0.000 0.833 63 L CB -0.225 41.849 42.059 0.025 0.000 1.102 63 L HN 0.155 nan 8.230 nan 0.000 0.490 64 P HA 0.064 nan 4.420 nan 0.000 0.271 64 P C -0.688 176.611 177.300 -0.001 0.000 1.233 64 P CA -0.312 62.784 63.100 -0.006 0.000 0.764 64 P CB 0.922 32.607 31.700 -0.025 0.000 0.825 65 S N 1.317 117.019 115.700 0.004 0.000 2.672 65 S HA 0.158 4.630 4.470 0.004 0.000 0.276 65 S C 1.305 175.908 174.600 0.006 0.000 1.207 65 S CA -0.576 57.628 58.200 0.006 0.000 1.002 65 S CB 1.642 64.848 63.200 0.010 0.000 0.998 65 S HN 0.542 nan 8.310 nan 0.000 0.542 66 E N 1.043 121.246 120.200 0.005 0.000 2.058 66 E HA -0.213 4.139 4.350 0.004 0.000 0.194 66 E C 1.939 178.546 176.600 0.011 0.000 0.997 66 E CA 1.836 58.239 56.400 0.004 0.000 0.801 66 E CB -0.388 29.312 29.700 0.001 0.000 0.746 66 E HN 0.841 nan 8.360 nan 0.000 0.450 67 S N 0.132 115.840 115.700 0.013 0.000 2.383 67 S HA -0.167 4.305 4.470 0.004 0.000 0.227 67 S C 2.047 176.663 174.600 0.027 0.000 1.026 67 S CA 1.002 59.214 58.200 0.019 0.000 0.981 67 S CB -0.297 62.913 63.200 0.017 0.000 0.818 67 S HN 0.152 nan 8.310 nan 0.000 0.472 68 R N 1.432 121.946 120.500 0.024 0.000 2.073 68 R HA 0.093 4.435 4.340 0.004 0.000 0.234 68 R C 2.135 178.454 176.300 0.032 0.000 1.134 68 R CA 1.646 57.763 56.100 0.028 0.000 0.952 68 R CB -0.792 29.521 30.300 0.022 0.000 0.850 68 R HN 0.406 nan 8.270 nan 0.000 0.433 69 I N 1.015 121.602 120.570 0.029 0.000 2.226 69 I HA -0.248 3.924 4.170 0.004 0.000 0.245 69 I C 2.186 178.385 176.117 0.136 0.000 1.100 69 I CA 1.542 62.877 61.300 0.059 0.000 1.374 69 I CB -1.228 36.800 38.000 0.046 0.000 1.057 69 I HN 0.377 nan 8.210 nan 0.000 0.413 70 Q N 0.136 119.986 119.800 0.082 0.000 2.084 70 Q HA -0.162 4.180 4.340 0.004 0.000 0.202 70 Q C 2.440 178.497 176.000 0.094 0.000 0.978 70 Q CA 1.958 57.808 55.803 0.080 0.000 0.844 70 Q CB -0.114 28.645 28.738 0.035 0.000 0.898 70 Q HN 0.404 nan 8.270 nan 0.000 0.426 71 S N 0.750 116.491 115.700 0.068 0.000 2.383 71 S HA -0.057 4.415 4.470 0.004 0.000 0.227 71 S C 1.921 176.554 174.600 0.056 0.000 1.026 71 S CA 0.738 58.975 58.200 0.062 0.000 0.981 71 S CB -0.117 63.116 63.200 0.055 0.000 0.818 71 S HN 0.263 nan 8.310 nan 0.000 0.472 72 L N 0.658 121.905 121.223 0.041 0.000 2.083 72 L HA -0.138 4.205 4.340 0.004 0.000 0.209 72 L C 2.534 179.350 176.870 -0.090 0.000 1.083 72 L CA 1.169 56.003 54.840 -0.009 0.000 0.752 72 L CB -0.608 41.416 42.059 -0.058 0.000 0.899 72 L HN 0.412 nan 8.230 nan 0.000 0.433 73 H N -0.357 118.707 119.070 -0.010 0.000 2.326 73 H HA -0.152 4.405 4.556 0.003 0.000 0.301 73 H C 2.190 177.518 175.328 0.001 0.000 1.081 73 H CA 1.506 57.547 56.048 -0.013 0.000 1.334 73 H CB 0.170 29.916 29.762 -0.026 0.000 1.385 73 H HN 0.080 nan 8.280 nan 0.000 0.504 74 K N 1.460 121.936 120.400 0.126 0.000 2.097 74 K HA -0.101 4.221 4.320 0.004 0.000 0.206 74 K C 2.304 178.942 176.600 0.062 0.000 1.049 74 K CA 1.468 57.805 56.287 0.084 0.000 0.933 74 K CB -0.242 32.301 32.500 0.072 0.000 0.717 74 K HN 0.237 nan 8.250 nan 0.000 0.442 75 S N -1.532 114.189 115.700 0.035 0.000 2.515 75 S HA 0.076 4.548 4.470 0.004 0.000 0.231 75 S C 1.593 176.131 174.600 -0.104 0.000 0.987 75 S CA 0.778 58.969 58.200 -0.015 0.000 0.936 75 S CB -0.360 62.764 63.200 -0.126 0.000 0.766 75 S HN 0.550 nan 8.310 nan 0.000 0.528 76 G N 1.016 109.789 108.800 -0.045 0.000 2.199 76 G HA2 -0.261 3.701 3.960 0.004 0.000 0.254 76 G HA3 -0.261 3.701 3.960 0.004 0.000 0.254 76 G C 0.638 175.521 174.900 -0.029 0.000 0.982 76 G CA 0.356 45.439 45.100 -0.027 0.000 0.632 76 G HN 0.507 nan 8.290 nan 0.000 0.529 77 L N 0.362 121.551 121.223 -0.057 0.000 2.141 77 L HA 0.129 4.471 4.340 0.004 0.000 0.209 77 L C 3.248 180.301 176.870 0.305 0.000 1.094 77 L CA 1.605 56.517 54.840 0.120 0.000 0.763 77 L CB -0.523 41.620 42.059 0.141 0.000 0.908 77 L HN 0.412 nan 8.230 nan 0.000 0.437 78 A N 0.107 122.949 122.820 0.036 0.000 1.972 78 A HA -0.117 4.205 4.320 0.004 0.000 0.219 78 A C 2.399 179.932 177.584 -0.084 0.000 1.169 78 A CA 1.590 53.495 52.037 -0.220 0.000 0.635 78 A CB -0.504 17.968 19.000 -0.880 0.000 0.810 78 A HN 0.389 nan 8.150 nan 0.000 0.446 79 A N -1.049 121.768 122.820 -0.005 0.000 2.206 79 A HA 0.148 4.470 4.320 0.004 0.000 0.211 79 A C 1.400 179.023 177.584 0.066 0.000 1.158 79 A CA 0.357 52.409 52.037 0.026 0.000 0.761 79 A CB -0.149 18.870 19.000 0.031 0.000 0.801 79 A HN 0.699 nan 8.150 nan 0.000 0.473 80 Q N -0.184 119.685 119.800 0.115 0.000 2.214 80 Q HA 0.306 4.648 4.340 0.004 0.000 0.168 80 Q C -0.532 175.471 176.000 0.004 0.000 1.047 80 Q CA -0.461 55.357 55.803 0.025 0.000 1.102 80 Q CB 0.336 29.077 28.738 0.004 0.000 1.458 80 Q HN 0.434 nan 8.270 nan 0.000 0.561 81 E N 0.002 120.056 120.200 -0.244 0.000 2.197 81 E HA 0.219 4.571 4.350 0.004 0.000 0.281 81 E C -1.417 174.921 176.600 -0.437 0.000 0.995 81 E CA -0.149 56.145 56.400 -0.177 0.000 0.808 81 E CB 0.828 30.445 29.700 -0.137 0.000 1.093 81 E HN 0.276 nan 8.360 nan 0.000 0.394 82 W N 1.656 122.786 121.300 -0.283 0.000 2.962 82 W HA 0.452 5.113 4.660 0.002 0.000 0.341 82 W C -0.689 175.684 176.519 -0.243 0.000 1.155 82 W CA -0.656 56.538 57.345 -0.250 0.000 1.165 82 W CB 1.171 30.507 29.460 -0.206 0.000 1.435 82 W HN 0.225 nan 8.180 nan 0.000 0.546 83 V N -0.316 119.568 119.914 -0.050 0.000 2.914 83 V HA 0.968 5.090 4.120 0.004 0.000 0.314 83 V C -0.631 175.386 176.094 -0.128 0.000 1.084 83 V CA -1.583 60.595 62.300 -0.202 0.000 0.963 83 V CB 1.138 32.627 31.823 -0.557 0.000 1.025 83 V HN 0.802 nan 8.190 nan 0.000 0.432 84 A N 1.950 124.649 122.820 -0.201 0.000 2.303 84 A HA 0.841 5.163 4.320 0.004 0.000 0.320 84 A C -0.264 177.150 177.584 -0.284 0.000 1.192 84 A CA -0.365 51.517 52.037 -0.258 0.000 0.821 84 A CB 0.718 19.467 19.000 -0.419 0.000 1.188 84 A HN 1.152 nan 8.150 nan 0.000 0.492 85 C N 0.689 119.888 119.300 -0.168 0.000 2.719 85 C HA 0.597 5.059 4.460 0.004 0.000 0.327 85 C C 0.432 175.421 174.990 -0.002 0.000 1.238 85 C CA -0.664 58.327 59.018 -0.045 0.000 1.727 85 C CB 1.431 29.239 27.740 0.113 0.000 2.256 85 C HN 0.968 nan 8.230 nan 0.000 0.489 86 E N 1.372 121.655 120.200 0.139 0.000 2.384 86 E HA 0.064 4.416 4.350 0.004 0.000 0.266 86 E C -0.338 176.293 176.600 0.053 0.000 1.012 86 E CA 0.146 56.645 56.400 0.165 0.000 0.901 86 E CB 0.482 30.279 29.700 0.162 0.000 0.967 86 E HN 0.488 nan 8.360 nan 0.000 0.435 87 K N 4.053 124.458 120.400 0.007 0.000 2.267 87 K HA 0.208 4.531 4.320 0.004 0.000 0.282 87 K C -1.260 175.236 176.600 -0.173 0.000 1.078 87 K CA -0.598 55.646 56.287 -0.070 0.000 0.903 87 K CB 0.906 33.370 32.500 -0.059 0.000 1.111 87 K HN 0.291 nan 8.250 nan 0.000 0.475 88 V N 4.198 123.936 119.914 -0.294 0.000 2.465 88 V HA 0.064 4.186 4.120 0.004 0.000 0.279 88 V C -0.190 175.848 176.094 -0.093 0.000 1.045 88 V CA -0.708 61.336 62.300 -0.427 0.000 0.938 88 V CB 0.958 32.136 31.823 -1.075 0.000 0.986 88 V HN 0.704 nan 8.190 nan 0.000 0.467 89 H N 3.640 122.699 119.070 -0.017 0.000 2.914 89 H HA 0.591 5.149 4.556 0.003 0.000 0.264 89 H C 0.340 175.773 175.328 0.174 0.000 1.433 89 H CA 0.448 56.550 56.048 0.090 0.000 1.342 89 H CB 0.190 30.021 29.762 0.115 0.000 1.582 89 H HN 0.770 nan 8.280 nan 0.000 0.525 90 G N 1.407 110.189 108.800 -0.030 0.000 3.340 90 G HA2 0.317 4.279 3.960 0.004 0.000 0.176 90 G HA3 0.317 4.279 3.960 0.004 0.000 0.176 90 G C -0.775 174.082 174.900 -0.071 0.000 1.103 90 G CA -0.229 44.848 45.100 -0.038 0.000 0.779 90 G HN 0.490 nan 8.290 nan 0.000 0.673 91 T N 0.218 114.804 114.554 0.052 0.000 2.909 91 T HA 0.414 4.766 4.350 0.004 0.000 0.299 91 T C -0.882 174.028 174.700 0.350 0.000 1.073 91 T CA -0.672 61.536 62.100 0.180 0.000 0.999 91 T CB 1.326 70.290 68.868 0.160 0.000 1.098 91 T HN 0.471 nan 8.240 nan 0.000 0.477 92 N N 2.967 121.895 118.700 0.381 0.000 2.458 92 N HA 0.214 4.956 4.740 0.004 0.000 0.258 92 N C -1.301 174.499 175.510 0.484 0.000 1.219 92 N CA 0.455 53.750 53.050 0.408 0.000 0.902 92 N CB 0.272 38.978 38.487 0.364 0.000 1.076 92 N HN 0.500 nan 8.380 nan 0.000 0.455 93 F N 0.859 120.947 119.950 0.231 0.000 2.601 93 F HA 0.546 5.075 4.527 0.003 0.000 0.309 93 F C -0.261 175.626 175.800 0.146 0.000 1.089 93 F CA -0.484 57.640 58.000 0.207 0.000 0.940 93 F CB 1.919 41.097 39.000 0.296 0.000 1.273 93 F HN 0.416 nan 8.300 nan 0.000 0.450 94 G N 4.996 113.575 108.800 -0.368 0.000 2.662 94 G HA2 0.640 4.602 3.960 0.004 0.000 0.302 94 G HA3 0.640 4.602 3.960 0.004 0.000 0.302 94 G C -1.884 172.819 174.900 -0.329 0.000 1.389 94 G CA -0.673 44.314 45.100 -0.189 0.000 0.998 94 G HN 0.643 nan 8.290 nan 0.000 0.502 95 I N 1.523 121.919 120.570 -0.290 0.000 2.362 95 I HA 0.351 4.523 4.170 0.004 0.000 0.289 95 I C -0.980 174.971 176.117 -0.276 0.000 0.994 95 I CA -0.723 60.419 61.300 -0.264 0.000 1.158 95 I CB 1.450 39.262 38.000 -0.313 0.000 1.315 95 I HN 0.398 nan 8.210 nan 0.000 0.451 96 Y N 6.154 126.250 120.300 -0.341 0.000 2.377 96 Y HA 0.579 5.131 4.550 0.004 0.000 0.339 96 Y C -0.511 175.268 175.900 -0.201 0.000 1.011 96 Y CA -0.969 57.004 58.100 -0.211 0.000 1.093 96 Y CB 2.093 40.446 38.460 -0.178 0.000 1.201 96 Y HN 0.366 nan 8.280 nan 0.000 0.455 97 L N 5.229 126.454 121.223 0.004 0.000 2.349 97 L HA 0.575 4.917 4.340 0.004 0.000 0.278 97 L C -1.578 175.311 176.870 0.032 0.000 0.996 97 L CA -0.581 54.257 54.840 -0.003 0.000 0.825 97 L CB 0.821 42.868 42.059 -0.019 0.000 1.243 97 L HN 0.446 nan 8.230 nan 0.000 0.412 98 I N 4.836 125.422 120.570 0.025 0.000 2.382 98 I HA 0.308 4.480 4.170 0.004 0.000 0.286 98 I C 0.003 176.109 176.117 -0.018 0.000 1.002 98 I CA -0.447 60.867 61.300 0.022 0.000 1.135 98 I CB 1.373 39.391 38.000 0.028 0.000 1.288 98 I HN 0.646 nan 8.210 nan 0.000 0.448 99 N N 6.314 124.991 118.700 -0.039 0.000 2.497 99 N HA 0.155 4.897 4.740 0.004 0.000 0.271 99 N C -0.557 174.872 175.510 -0.134 0.000 1.142 99 N CA 0.042 53.042 53.050 -0.083 0.000 0.965 99 N CB 1.006 39.450 38.487 -0.072 0.000 1.077 99 N HN 0.570 nan 8.380 nan 0.000 0.462 100 Q N 2.799 122.444 119.800 -0.259 0.000 2.831 100 Q HA 0.270 4.612 4.340 0.004 0.000 0.366 100 Q C 0.647 176.289 176.000 -0.597 0.000 0.899 100 Q CA -0.482 55.080 55.803 -0.401 0.000 0.987 100 Q CB 0.840 29.314 28.738 -0.441 0.000 1.382 100 Q HN 1.004 nan 8.270 nan 0.000 0.403 101 G N 1.710 110.336 108.800 -0.291 0.000 2.559 101 G HA2 -0.330 3.632 3.960 0.004 0.000 0.282 101 G HA3 -0.330 3.632 3.960 0.004 0.000 0.282 101 G C 0.226 175.043 174.900 -0.138 0.000 1.177 101 G CA 0.256 45.246 45.100 -0.183 0.000 0.960 101 G HN 0.542 nan 8.290 nan 0.000 0.540 102 D N 2.361 122.730 120.400 -0.051 0.000 2.340 102 D HA 0.127 4.769 4.640 0.004 0.000 0.220 102 D C 1.024 177.390 176.300 0.109 0.000 1.039 102 D CA 1.255 55.281 54.000 0.043 0.000 0.866 102 D CB -0.135 40.718 40.800 0.088 0.000 0.913 102 D HN 0.847 nan 8.370 nan 0.000 0.523 103 H N -0.461 118.610 119.070 0.002 0.000 2.908 103 H HA 0.674 5.232 4.556 0.004 0.000 0.350 103 H C -0.329 175.001 175.328 0.004 0.000 1.217 103 H CA -0.817 55.234 56.048 0.005 0.000 1.168 103 H CB 1.751 31.516 29.762 0.006 0.000 1.891 103 H HN 0.035 nan 8.280 nan 0.000 0.566 104 E N -0.032 120.222 120.200 0.091 0.000 2.437 104 E HA 0.580 4.932 4.350 0.004 0.000 0.280 104 E C -1.796 174.842 176.600 0.063 0.000 1.044 104 E CA -1.099 55.315 56.400 0.023 0.000 0.826 104 E CB 2.838 32.539 29.700 0.003 0.000 1.358 104 E HN 0.373 nan 8.360 nan 0.000 0.459 105 V N 0.968 120.901 119.914 0.032 0.000 2.971 105 V HA 0.485 4.607 4.120 0.004 0.000 0.309 105 V C -1.489 174.596 176.094 -0.015 0.000 1.130 105 V CA -0.616 61.700 62.300 0.026 0.000 0.964 105 V CB 2.103 33.945 31.823 0.032 0.000 1.029 105 V HN 0.633 nan 8.190 nan 0.000 0.427 106 V N 7.219 127.110 119.914 -0.039 0.000 2.427 106 V HA 0.748 4.871 4.120 0.004 0.000 0.286 106 V C -0.015 175.908 176.094 -0.286 0.000 1.034 106 V CA -0.632 61.576 62.300 -0.154 0.000 0.893 106 V CB 1.566 33.325 31.823 -0.107 0.000 0.982 106 V HN 0.867 nan 8.190 nan 0.000 0.452 107 R N 3.135 123.363 120.500 -0.453 0.000 2.837 107 R HA 0.658 5.001 4.340 0.004 0.000 0.271 107 R C -1.665 174.157 176.300 -0.797 0.000 0.993 107 R CA -0.647 55.169 56.100 -0.473 0.000 0.931 107 R CB 2.358 32.492 30.300 -0.276 0.000 1.206 107 R HN 0.522 nan 8.270 nan 0.000 0.474 108 F N -0.119 119.757 119.950 -0.124 0.000 2.540 108 F HA 0.699 5.228 4.527 0.004 0.000 0.317 108 F C 0.070 175.574 175.800 -0.492 0.000 1.104 108 F CA -0.839 56.958 58.000 -0.339 0.000 0.913 108 F CB 2.260 41.100 39.000 -0.268 0.000 1.170 108 F HN 0.549 nan 8.300 nan 0.000 0.450 109 A N 3.182 125.716 122.820 -0.476 0.000 2.401 109 A HA 0.783 5.105 4.320 0.004 0.000 0.310 109 A C -0.640 176.648 177.584 -0.493 0.000 1.075 109 A CA -0.876 50.927 52.037 -0.390 0.000 0.746 109 A CB 1.506 20.485 19.000 -0.034 0.000 1.277 109 A HN 0.811 nan 8.150 nan 0.000 0.425 110 K N 0.363 120.502 120.400 -0.434 0.000 2.526 110 K HA 0.514 4.836 4.320 0.004 0.000 0.256 110 K C 0.947 177.542 176.600 -0.009 0.000 1.035 110 K CA -0.642 55.467 56.287 -0.297 0.000 1.011 110 K CB 0.431 32.511 32.500 -0.701 0.000 1.343 110 K HN 0.450 nan 8.250 nan 0.000 0.510 111 R N 0.713 121.290 120.500 0.128 0.000 2.103 111 R HA -0.138 4.204 4.340 0.004 0.000 0.242 111 R C 1.702 178.131 176.300 0.215 0.000 1.142 111 R CA 2.551 58.788 56.100 0.228 0.000 0.960 111 R CB -0.799 29.640 30.300 0.230 0.000 0.858 111 R HN 0.766 nan 8.270 nan 0.000 0.439 112 S N -2.025 113.681 115.700 0.010 0.000 2.556 112 S HA 0.431 4.903 4.470 0.004 0.000 0.216 112 S C 0.481 174.771 174.600 -0.516 0.000 0.970 112 S CA -0.074 58.071 58.200 -0.092 0.000 0.912 112 S CB 0.614 63.782 63.200 -0.054 0.000 0.790 112 S HN 0.619 nan 8.310 nan 0.000 0.504 113 G N 0.426 108.646 108.800 -0.967 0.000 2.352 113 G HA2 0.316 4.279 3.960 0.004 0.000 0.302 113 G HA3 0.316 4.279 3.960 0.004 0.000 0.302 113 G C -0.830 173.496 174.900 -0.955 0.000 1.370 113 G CA -0.999 43.128 45.100 -1.623 0.000 0.918 113 G HN 0.223 nan 8.290 nan 0.000 0.610 117 P HA 0.025 nan 4.420 nan 0.000 0.223 117 P C 0.646 178.133 177.300 0.312 0.000 1.144 117 P CA 0.689 63.953 63.100 0.274 0.000 0.783 117 P CB 0.258 32.085 31.700 0.212 0.000 0.771 118 N N -0.393 118.424 118.700 0.194 0.000 2.235 118 N HA -0.000 4.742 4.740 0.004 0.000 0.209 118 N C 0.190 175.785 175.510 0.143 0.000 1.122 118 N CA 0.104 53.236 53.050 0.136 0.000 0.845 118 N CB 0.149 38.685 38.487 0.081 0.000 1.004 118 N HN 0.364 nan 8.380 nan 0.000 0.499 119 E N 1.522 121.844 120.200 0.204 0.000 2.217 119 E HA 0.011 4.363 4.350 0.004 0.000 0.279 119 E C -0.371 176.405 176.600 0.294 0.000 1.068 119 E CA -0.468 56.045 56.400 0.188 0.000 0.882 119 E CB 0.324 30.115 29.700 0.152 0.000 1.039 119 E HN -0.027 nan 8.360 nan 0.000 0.418 120 N N 4.544 123.312 118.700 0.114 0.000 2.452 120 N HA 0.013 4.756 4.740 0.004 0.000 0.266 120 N C -1.742 173.830 175.510 0.103 0.000 1.175 120 N CA 0.163 53.217 53.050 0.006 0.000 0.945 120 N CB 0.169 38.364 38.487 -0.486 0.000 1.063 120 N HN 0.437 nan 8.380 nan 0.000 0.472 121 F N 6.196 126.207 119.950 0.103 0.000 2.810 121 F HA 0.317 4.846 4.527 0.003 0.000 0.373 121 F C -0.695 175.208 175.800 0.171 0.000 1.174 121 F CA -0.854 57.157 58.000 0.018 0.000 1.141 121 F CB -0.159 38.970 39.000 0.215 0.000 1.420 121 F HN 0.426 nan 8.300 nan 0.000 0.518 122 F N 2.968 122.788 119.950 -0.218 0.000 3.093 122 F HA -0.177 4.352 4.527 0.004 0.000 0.287 122 F C 1.501 177.256 175.800 -0.076 0.000 0.882 122 F CA 0.969 58.825 58.000 -0.239 0.000 1.063 122 F CB -1.557 37.184 39.000 -0.430 0.000 1.097 122 F HN 0.883 nan 8.300 nan 0.000 0.604 123 G N -0.925 107.947 108.800 0.120 0.000 2.153 123 G HA2 -0.432 3.531 3.960 0.004 0.000 0.252 123 G HA3 -0.432 3.531 3.960 0.004 0.000 0.252 123 G C 0.676 175.629 174.900 0.088 0.000 0.994 123 G CA 0.596 45.754 45.100 0.097 0.000 0.698 123 G HN 1.157 nan 8.290 nan 0.000 0.521 124 Y N -0.809 119.547 120.300 0.093 0.000 2.483 124 Y HA 0.046 4.599 4.550 0.004 0.000 0.291 124 Y C 2.190 177.994 175.900 -0.160 0.000 1.143 124 Y CA 1.616 59.683 58.100 -0.055 0.000 1.289 124 Y CB -0.479 37.980 38.460 -0.001 0.000 0.983 124 Y HN 0.378 nan 8.280 nan 0.000 0.556 125 H N 0.160 118.772 119.070 -0.763 0.000 2.460 125 H HA -0.152 4.407 4.556 0.004 0.000 0.297 125 H C 1.921 177.051 175.328 -0.332 0.000 1.103 125 H CA 1.853 57.534 56.048 -0.613 0.000 1.292 125 H CB -0.345 29.174 29.762 -0.405 0.000 1.376 125 H HN 0.484 nan 8.280 nan 0.000 0.531 126 I N 0.073 120.559 120.570 -0.140 0.000 2.567 126 I HA -0.185 3.987 4.170 0.004 0.000 0.257 126 I C 1.250 177.218 176.117 -0.249 0.000 1.184 126 I CA 1.292 62.508 61.300 -0.140 0.000 1.451 126 I CB 0.019 37.953 38.000 -0.109 0.000 1.089 126 I HN 0.229 nan 8.210 nan 0.000 0.441 127 L N -0.929 120.044 121.223 -0.417 0.000 2.640 127 L HA 0.159 4.501 4.340 0.004 0.000 0.230 127 L C 2.043 178.413 176.870 -0.835 0.000 1.123 127 L CA -0.041 54.355 54.840 -0.741 0.000 0.900 127 L CB -0.122 41.212 42.059 -1.209 0.000 1.146 127 L HN 0.144 nan 8.230 nan 0.000 0.484 128 I N 0.359 120.654 120.570 -0.458 0.000 2.226 128 I HA -0.277 3.895 4.170 0.004 0.000 0.245 128 I C 1.971 178.084 176.117 -0.006 0.000 1.100 128 I CA 1.251 62.432 61.300 -0.199 0.000 1.374 128 I CB -0.108 37.797 38.000 -0.158 0.000 1.057 128 I HN 0.292 nan 8.210 nan 0.000 0.413 129 D N 0.483 120.851 120.400 -0.053 0.000 2.117 129 D HA -0.236 4.406 4.640 0.004 0.000 0.197 129 D C 1.981 178.299 176.300 0.030 0.000 0.987 129 D CA 1.269 55.278 54.000 0.016 0.000 0.829 129 D CB -0.199 40.598 40.800 -0.005 0.000 0.961 129 D HN 0.427 nan 8.370 nan 0.000 0.460 130 E N -0.429 119.739 120.200 -0.054 0.000 2.051 130 E HA -0.178 4.174 4.350 0.004 0.000 0.192 130 E C 1.921 178.613 176.600 0.153 0.000 0.991 130 E CA 0.803 57.201 56.400 -0.004 0.000 0.799 130 E CB -0.096 29.545 29.700 -0.099 0.000 0.748 130 E HN 0.076 nan 8.360 nan 0.000 0.449 131 F N 1.168 121.173 119.950 0.092 0.000 2.126 131 F HA -0.154 4.375 4.527 0.004 0.000 0.299 131 F C 2.583 178.486 175.800 0.171 0.000 1.096 131 F CA 1.479 59.562 58.000 0.138 0.000 1.255 131 F CB -1.216 37.938 39.000 0.258 0.000 0.997 131 F HN 0.084 nan 8.300 nan 0.000 0.479 132 T N -0.018 114.770 114.554 0.389 0.000 2.737 132 T HA -0.112 4.240 4.350 0.004 0.000 0.265 132 T C 2.317 177.117 174.700 0.168 0.000 1.038 132 T CA 1.361 63.621 62.100 0.267 0.000 1.144 132 T CB -0.638 68.376 68.868 0.243 0.000 0.866 132 T HN 0.253 nan 8.240 nan 0.000 0.434 133 A N 1.367 124.274 122.820 0.145 0.000 1.902 133 A HA -0.175 4.148 4.320 0.004 0.000 0.217 133 A C 2.284 179.932 177.584 0.106 0.000 1.181 133 A CA 1.573 53.673 52.037 0.105 0.000 0.623 133 A CB -0.646 18.406 19.000 0.086 0.000 0.818 133 A HN 0.547 nan 8.150 nan 0.000 0.443 134 Q N -1.274 118.609 119.800 0.139 0.000 2.050 134 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 134 Q C 2.038 178.094 176.000 0.093 0.000 0.980 134 Q CA 1.502 57.382 55.803 0.128 0.000 0.840 134 Q CB -0.294 28.553 28.738 0.181 0.000 0.898 134 Q HN 0.640 nan 8.270 nan 0.000 0.424 135 I N 0.777 121.404 120.570 0.095 0.000 2.394 135 I HA -0.220 3.952 4.170 0.004 0.000 0.251 135 I C 2.010 178.145 176.117 0.030 0.000 1.136 135 I CA 1.251 62.577 61.300 0.042 0.000 1.425 135 I CB -0.016 37.995 38.000 0.019 0.000 1.079 135 I HN 0.037 nan 8.210 nan 0.000 0.425 136 R N -0.030 120.499 120.500 0.048 0.000 2.081 136 R HA -0.104 4.239 4.340 0.004 0.000 0.235 136 R C 2.316 178.635 176.300 0.032 0.000 1.131 136 R CA 1.798 57.920 56.100 0.036 0.000 0.960 136 R CB -0.460 29.868 30.300 0.047 0.000 0.856 136 R HN 0.356 nan 8.270 nan 0.000 0.436 137 I N 0.570 121.166 120.570 0.042 0.000 2.226 137 I HA -0.276 3.896 4.170 0.004 0.000 0.245 137 I C 2.303 178.445 176.117 0.041 0.000 1.100 137 I CA 0.793 62.118 61.300 0.041 0.000 1.374 137 I CB -0.206 37.822 38.000 0.048 0.000 1.057 137 I HN 0.134 nan 8.210 nan 0.000 0.413 138 L N 1.145 122.389 121.223 0.034 0.000 2.046 138 L HA -0.234 4.108 4.340 0.004 0.000 0.208 138 L C 2.097 178.954 176.870 -0.021 0.000 1.077 138 L CA 1.982 56.834 54.840 0.020 0.000 0.747 138 L CB -0.992 41.062 42.059 -0.008 0.000 0.896 138 L HN 0.201 nan 8.230 nan 0.000 0.432 139 N N -0.438 118.245 118.700 -0.029 0.000 2.120 139 N HA -0.203 4.539 4.740 0.004 0.000 0.188 139 N C 1.535 177.024 175.510 -0.035 0.000 1.024 139 N CA 1.584 54.602 53.050 -0.054 0.000 0.852 139 N CB -0.164 38.302 38.487 -0.035 0.000 1.003 139 N HN 0.390 nan 8.380 nan 0.000 0.424 140 D N -0.080 120.319 120.400 -0.000 0.000 2.117 140 D HA -0.092 4.550 4.640 0.004 0.000 0.197 140 D C 2.001 178.323 176.300 0.037 0.000 0.987 140 D CA 0.605 54.613 54.000 0.013 0.000 0.829 140 D CB -0.256 40.557 40.800 0.021 0.000 0.961 140 D HN 0.311 nan 8.370 nan 0.000 0.460 141 L N 0.155 121.424 121.223 0.076 0.000 2.017 141 L HA -0.160 4.183 4.340 0.004 0.000 0.208 141 L C 2.573 179.589 176.870 0.244 0.000 1.073 141 L CA 0.753 55.700 54.840 0.179 0.000 0.745 141 L CB -0.348 41.889 42.059 0.296 0.000 0.894 141 L HN 0.048 nan 8.230 nan 0.000 0.432 142 L N -0.537 120.722 121.223 0.061 0.000 2.027 142 L HA -0.221 4.121 4.340 0.004 0.000 0.206 142 L C 2.674 179.528 176.870 -0.026 0.000 1.074 142 L CA 1.399 56.169 54.840 -0.116 0.000 0.745 142 L CB -0.428 41.355 42.059 -0.459 0.000 0.898 142 L HN 0.192 nan 8.230 nan 0.000 0.433 143 K N -0.433 119.938 120.400 -0.047 0.000 2.057 143 K HA -0.262 4.060 4.320 0.004 0.000 0.207 143 K C 2.156 178.770 176.600 0.024 0.000 1.049 143 K CA 1.565 57.839 56.287 -0.022 0.000 0.931 143 K CB -0.161 32.324 32.500 -0.025 0.000 0.714 143 K HN 0.308 nan 8.250 nan 0.000 0.440 144 Q N 0.895 120.716 119.800 0.036 0.000 2.050 144 Q HA -0.160 4.182 4.340 0.004 0.000 0.202 144 Q C 1.844 177.858 176.000 0.023 0.000 0.980 144 Q CA 1.363 57.183 55.803 0.027 0.000 0.840 144 Q CB 0.247 29.000 28.738 0.025 0.000 0.898 144 Q HN 0.058 nan 8.270 nan 0.000 0.424 145 K N -0.292 120.144 120.400 0.060 0.000 2.057 145 K HA -0.133 4.189 4.320 0.004 0.000 0.206 145 K C 1.621 178.127 176.600 -0.156 0.000 1.050 145 K CA 1.226 57.499 56.287 -0.024 0.000 0.935 145 K CB -0.160 32.391 32.500 0.085 0.000 0.715 145 K HN 0.351 nan 8.250 nan 0.000 0.439 146 Y N 0.169 120.469 120.300 0.000 0.000 2.466 146 Y HA 0.158 4.710 4.550 0.003 0.000 0.272 146 Y C 1.026 176.914 175.900 -0.019 0.000 1.169 146 Y CA 0.361 58.450 58.100 -0.019 0.000 1.285 146 Y CB 0.346 38.746 38.460 -0.099 0.000 1.078 146 Y HN 0.281 nan 8.280 nan 0.000 0.523 147 G N 1.268 110.112 108.800 0.072 0.000 2.272 147 G HA2 -0.282 3.680 3.960 0.004 0.000 0.280 147 G HA3 -0.282 3.680 3.960 0.004 0.000 0.280 147 G C -0.372 174.557 174.900 0.047 0.000 1.067 147 G CA 0.006 45.132 45.100 0.044 0.000 0.902 147 G HN 0.283 nan 8.290 nan 0.000 0.500 148 L N 0.427 121.673 121.223 0.039 0.000 2.307 148 L HA 0.473 4.815 4.340 0.004 0.000 0.284 148 L C 1.746 178.616 176.870 0.001 0.000 1.023 148 L CA -0.263 54.587 54.840 0.016 0.000 0.810 148 L CB 1.685 43.737 42.059 -0.012 0.000 1.231 148 L HN 0.288 nan 8.230 nan 0.000 0.423 149 S N 2.083 117.783 115.700 -0.000 0.000 2.436 149 S HA 0.038 4.510 4.470 0.004 0.000 0.228 149 S C 0.768 175.359 174.600 -0.014 0.000 1.014 149 S CA 0.214 58.410 58.200 -0.005 0.000 0.950 149 S CB 0.170 63.368 63.200 -0.004 0.000 0.784 149 S HN 0.704 nan 8.310 nan 0.000 0.504 150 R N -0.289 120.200 120.500 -0.018 0.000 2.604 150 R HA 0.581 4.923 4.340 0.004 0.000 0.270 150 R C -2.395 173.888 176.300 -0.029 0.000 1.052 150 R CA -0.504 55.580 56.100 -0.027 0.000 0.902 150 R CB 2.193 32.475 30.300 -0.030 0.000 1.233 150 R HN 0.118 nan 8.270 nan 0.000 0.455 151 V N 3.545 123.439 119.914 -0.033 0.000 2.376 151 V HA 0.287 4.410 4.120 0.004 0.000 0.287 151 V C 1.157 177.236 176.094 -0.025 0.000 1.015 151 V CA -0.195 62.092 62.300 -0.021 0.000 0.834 151 V CB 1.390 33.192 31.823 -0.035 0.000 1.001 151 V HN 1.086 nan 8.190 nan 0.000 0.428 152 G N 4.800 113.576 108.800 -0.040 0.000 2.446 152 G HA2 -0.101 3.861 3.960 0.004 0.000 0.217 152 G HA3 -0.101 3.861 3.960 0.004 0.000 0.217 152 G C 0.740 175.618 174.900 -0.038 0.000 1.168 152 G CA 0.596 45.659 45.100 -0.060 0.000 0.771 152 G HN 0.520 nan 8.290 nan 0.000 0.551 153 R N -0.992 119.495 120.500 -0.021 0.000 2.522 153 R HA 0.425 4.767 4.340 0.004 0.000 0.283 153 R C -2.070 174.318 176.300 0.145 0.000 1.074 153 R CA -0.765 55.374 56.100 0.066 0.000 0.925 153 R CB 2.060 32.411 30.300 0.086 0.000 1.205 153 R HN 0.162 nan 8.270 nan 0.000 0.436 154 L N 3.635 124.917 121.223 0.098 0.000 2.333 154 L HA 0.570 4.912 4.340 0.004 0.000 0.280 154 L C -1.337 175.484 176.870 -0.081 0.000 1.004 154 L CA -0.536 54.338 54.840 0.057 0.000 0.820 154 L CB 2.093 44.149 42.059 -0.005 0.000 1.247 154 L HN 0.336 nan 8.230 nan 0.000 0.416 155 V N 6.152 125.967 119.914 -0.165 0.000 2.443 155 V HA 0.407 4.530 4.120 0.004 0.000 0.293 155 V C -0.727 175.187 176.094 -0.299 0.000 1.021 155 V CA -0.540 61.480 62.300 -0.467 0.000 0.848 155 V CB 1.484 32.903 31.823 -0.674 0.000 0.998 155 V HN 0.660 nan 8.190 nan 0.000 0.424 156 L N 5.445 126.505 121.223 -0.271 0.000 2.283 156 L HA 0.573 4.915 4.340 0.004 0.000 0.281 156 L C -0.209 176.612 176.870 -0.081 0.000 1.033 156 L CA 0.229 55.009 54.840 -0.100 0.000 0.848 156 L CB 0.515 42.551 42.059 -0.040 0.000 1.226 156 L HN 0.637 nan 8.230 nan 0.000 0.429 157 N N 2.868 121.494 118.700 -0.123 0.000 2.473 157 N HA 0.863 5.605 4.740 0.004 0.000 0.291 157 N C -0.078 175.022 175.510 -0.684 0.000 1.083 157 N CA 0.129 53.021 53.050 -0.262 0.000 0.951 157 N CB 1.645 39.941 38.487 -0.318 0.000 1.164 157 N HN 0.786 nan 8.380 nan 0.000 0.480 158 G N 0.155 108.427 108.800 -0.880 0.000 2.561 158 G HA2 0.326 4.288 3.960 0.004 0.000 0.310 158 G HA3 0.326 4.288 3.960 0.004 0.000 0.310 158 G C -1.724 172.740 174.900 -0.727 0.000 1.292 158 G CA -0.456 43.600 45.100 -1.740 0.000 0.811 158 G HN 0.439 nan 8.290 nan 0.000 0.482 159 E N -0.469 119.501 120.200 -0.384 0.000 2.158 159 E HA 0.592 4.944 4.350 0.004 0.000 0.271 159 E C -0.931 175.840 176.600 0.286 0.000 0.911 159 E CA -0.618 55.887 56.400 0.175 0.000 0.767 159 E CB 1.642 31.497 29.700 0.259 0.000 1.120 159 E HN 0.473 nan 8.360 nan 0.000 0.405 160 L N 6.767 128.196 121.223 0.344 0.000 2.319 160 L HA 0.518 4.860 4.340 0.004 0.000 0.280 160 L C -1.175 175.824 176.870 0.215 0.000 1.099 160 L CA 0.122 55.103 54.840 0.235 0.000 0.828 160 L CB -0.173 41.916 42.059 0.049 0.000 1.150 160 L HN 0.566 nan 8.230 nan 0.000 0.442 161 F N 3.188 123.134 119.950 -0.006 0.000 2.711 161 F HA 0.957 5.486 4.527 0.004 0.000 0.313 161 F C 0.199 176.021 175.800 0.038 0.000 1.141 161 F CA -0.111 57.864 58.000 -0.041 0.000 0.941 161 F CB 0.806 39.705 39.000 -0.170 0.000 1.349 161 F HN 0.888 nan 8.300 nan 0.000 0.464 162 G N 0.487 109.414 108.800 0.211 0.000 2.445 162 G HA2 0.382 4.344 3.960 0.004 0.000 0.212 162 G HA3 0.382 4.344 3.960 0.004 0.000 0.212 162 G C 0.304 175.243 174.900 0.065 0.000 1.217 162 G CA 0.817 46.015 45.100 0.164 0.000 1.002 162 G HN 2.822 nan 8.290 nan 0.000 0.574 163 A N -0.951 121.875 122.820 0.009 0.000 2.822 163 A HA 0.110 4.432 4.320 0.004 0.000 0.287 163 A C 0.451 178.062 177.584 0.046 0.000 1.479 163 A CA 3.084 55.115 52.037 -0.009 0.000 0.779 163 A CB -1.701 17.262 19.000 -0.061 0.000 1.022 163 A HN 2.109 nan 8.150 nan 0.000 0.532 164 K N -1.485 118.989 120.400 0.124 0.000 2.587 164 K HA 0.556 4.878 4.320 0.004 0.000 0.256 164 K C -1.789 174.954 176.600 0.239 0.000 0.974 164 K CA -0.584 55.782 56.287 0.131 0.000 0.855 164 K CB 1.099 33.652 32.500 0.088 0.000 1.292 164 K HN 0.820 nan 8.250 nan 0.000 0.444 165 Y N 3.506 123.841 120.300 0.058 0.000 2.283 165 Y HA 0.232 4.785 4.550 0.003 0.000 0.329 165 Y C -1.334 174.611 175.900 0.075 0.000 1.181 165 Y CA -0.551 57.594 58.100 0.075 0.000 1.283 165 Y CB 1.195 39.710 38.460 0.091 0.000 1.186 165 Y HN 0.469 nan 8.280 nan 0.000 0.436 166 K N 4.622 124.940 120.400 -0.137 0.000 2.502 166 K HA 0.141 4.463 4.320 0.004 0.000 0.244 166 K C -0.706 175.868 176.600 -0.043 0.000 1.249 166 K CA -0.113 56.142 56.287 -0.053 0.000 1.193 166 K CB -0.109 32.350 32.500 -0.068 0.000 1.674 166 K HN 0.429 nan 8.250 nan 0.000 0.302 167 H N 1.842 120.899 119.070 -0.022 0.000 2.529 167 H HA 0.175 4.733 4.556 0.004 0.000 0.348 167 H C -2.038 173.302 175.328 0.020 0.000 1.079 167 H CA -2.252 53.812 56.048 0.026 0.000 1.198 167 H CB 2.126 31.985 29.762 0.161 0.000 1.521 167 H HN 0.109 nan 8.280 nan 0.000 0.514 168 P HA -0.053 nan 4.420 nan 0.000 0.225 168 P C 1.104 178.467 177.300 0.106 0.000 1.148 168 P CA 0.646 63.765 63.100 0.032 0.000 0.779 168 P CB 0.563 32.231 31.700 -0.054 0.000 0.780 169 L N -0.965 120.422 121.223 0.274 0.000 2.592 169 L HA 0.131 4.473 4.340 0.004 0.000 0.227 169 L C 0.420 177.105 176.870 -0.307 0.000 1.127 169 L CA 0.010 54.815 54.840 -0.058 0.000 0.884 169 L CB 0.241 42.199 42.059 -0.169 0.000 1.065 169 L HN -0.268 nan 8.230 nan 0.000 0.457 170 V N 0.910 120.754 119.914 -0.117 0.000 2.266 170 V HA 0.297 4.419 4.120 0.004 0.000 0.271 170 V C -2.122 173.970 176.094 -0.003 0.000 1.032 170 V CA -1.518 60.712 62.300 -0.117 0.000 0.806 170 V CB 0.859 32.687 31.823 0.009 0.000 1.052 170 V HN 0.030 nan 8.190 nan 0.000 0.449 171 P HA 0.125 nan 4.420 nan 0.000 0.267 171 P C 0.138 177.447 177.300 0.017 0.000 1.200 171 P CA -0.056 63.045 63.100 0.002 0.000 0.772 171 P CB 0.595 32.292 31.700 -0.006 0.000 0.855 172 K N 0.842 121.254 120.400 0.021 0.000 2.336 172 K HA 0.107 4.429 4.320 0.004 0.000 0.262 172 K C 0.756 177.354 176.600 -0.003 0.000 0.992 172 K CA -0.030 56.265 56.287 0.013 0.000 0.927 172 K CB 0.127 32.629 32.500 0.003 0.000 0.956 172 K HN 0.389 nan 8.250 nan 0.000 0.495 173 S N 0.928 116.614 115.700 -0.023 0.000 2.552 173 S HA -0.053 4.419 4.470 0.004 0.000 0.289 173 S C 0.555 175.136 174.600 -0.030 0.000 1.304 173 S CA -0.019 58.159 58.200 -0.037 0.000 1.063 173 S CB 0.292 63.447 63.200 -0.075 0.000 0.848 173 S HN 0.504 nan 8.310 nan 0.000 0.499 174 E N 2.356 122.562 120.200 0.010 0.000 2.474 174 E HA 0.089 4.441 4.350 0.004 0.000 0.195 174 E C 0.011 176.696 176.600 0.141 0.000 1.039 174 E CA 0.086 56.533 56.400 0.079 0.000 0.881 174 E CB 0.342 30.095 29.700 0.088 0.000 0.970 174 E HN 0.542 nan 8.360 nan 0.000 0.486 175 K N 0.383 120.809 120.400 0.043 0.000 2.154 175 K HA 0.245 4.567 4.320 0.004 0.000 0.264 175 K C -0.852 175.767 176.600 0.032 0.000 1.008 175 K CA -0.073 56.267 56.287 0.089 0.000 0.937 175 K CB 0.756 33.258 32.500 0.003 0.000 1.002 175 K HN -0.107 nan 8.250 nan 0.000 0.469 176 W N 1.721 123.006 121.300 -0.025 0.000 2.839 176 W HA 0.277 4.939 4.660 0.004 0.000 0.334 176 W C -0.133 176.372 176.519 -0.023 0.000 1.064 176 W CA -0.726 56.608 57.345 -0.018 0.000 1.236 176 W CB 0.937 30.374 29.460 -0.038 0.000 1.405 176 W HN 0.660 nan 8.180 nan 0.000 0.478 177 C N 0.777 120.178 119.300 0.170 0.000 2.422 177 C HA 0.924 5.386 4.460 0.004 0.000 0.364 177 C C 0.260 175.312 174.990 0.102 0.000 1.251 177 C CA -0.216 58.866 59.018 0.107 0.000 2.441 177 C CB 0.562 28.354 27.740 0.087 0.000 2.393 177 C HN 0.641 nan 8.230 nan 0.000 0.606 178 T N 3.043 117.616 114.554 0.031 0.000 2.841 178 T HA 0.557 4.909 4.350 0.004 0.000 0.285 178 T C -0.457 174.182 174.700 -0.103 0.000 0.991 178 T CA -0.197 61.889 62.100 -0.024 0.000 0.966 178 T CB 1.089 69.947 68.868 -0.016 0.000 0.962 178 T HN 0.563 nan 8.240 nan 0.000 0.438 179 L N 4.513 125.630 121.223 -0.176 0.000 2.456 179 L HA 0.381 4.723 4.340 0.004 0.000 0.257 179 L C -1.256 175.561 176.870 -0.088 0.000 1.162 179 L CA -2.063 52.602 54.840 -0.291 0.000 0.808 179 L CB 0.242 42.139 42.059 -0.270 0.000 1.136 179 L HN 0.350 nan 8.230 nan 0.000 0.466 180 P HA -0.143 nan 4.420 nan 0.000 0.217 180 P C 0.558 177.862 177.300 0.007 0.000 1.148 180 P CA 1.208 64.323 63.100 0.025 0.000 0.828 180 P CB -0.002 31.740 31.700 0.069 0.000 0.783 181 N N -1.503 117.196 118.700 -0.002 0.000 2.461 181 N HA 0.066 4.808 4.740 0.004 0.000 0.188 181 N C 1.264 176.761 175.510 -0.022 0.000 1.134 181 N CA 0.914 53.962 53.050 -0.003 0.000 0.878 181 N CB -0.894 37.599 38.487 0.009 0.000 0.972 181 N HN 0.208 nan 8.380 nan 0.000 0.456 182 G N -0.455 108.323 108.800 -0.038 0.000 2.213 182 G HA2 -0.303 3.659 3.960 0.004 0.000 0.236 182 G HA3 -0.303 3.659 3.960 0.004 0.000 0.236 182 G C -0.147 174.702 174.900 -0.086 0.000 0.991 182 G CA 0.060 45.127 45.100 -0.054 0.000 0.629 182 G HN 0.463 nan 8.290 nan 0.000 0.517 183 K N 1.048 121.392 120.400 -0.092 0.000 2.436 183 K HA 0.422 4.744 4.320 0.004 0.000 0.275 183 K C 0.248 176.701 176.600 -0.245 0.000 0.999 183 K CA 0.492 56.669 56.287 -0.182 0.000 0.980 183 K CB 0.475 32.901 32.500 -0.123 0.000 0.919 183 K HN 0.278 nan 8.250 nan 0.000 0.484 184 K N 2.251 122.413 120.400 -0.396 0.000 2.318 184 K HA 0.481 4.803 4.320 0.004 0.000 0.249 184 K C -1.072 175.238 176.600 -0.483 0.000 0.942 184 K CA -0.722 55.432 56.287 -0.220 0.000 0.808 184 K CB 1.310 33.807 32.500 -0.004 0.000 1.189 184 K HN 0.264 nan 8.250 nan 0.000 0.428 185 F N 1.849 121.925 119.950 0.210 0.000 2.578 185 F HA 0.357 4.887 4.527 0.004 0.000 0.311 185 F C -2.277 173.342 175.800 -0.300 0.000 1.094 185 F CA -2.328 55.683 58.000 0.018 0.000 0.923 185 F CB 1.954 40.924 39.000 -0.050 0.000 1.230 185 F HN 0.303 nan 8.300 nan 0.000 0.450 186 P HA 0.181 nan 4.420 nan 0.000 0.285 186 P C 0.630 177.618 177.300 -0.521 0.000 1.259 186 P CA -0.267 62.068 63.100 -1.274 0.000 0.794 186 P CB 1.244 31.993 31.700 -1.586 0.000 0.940 187 I N 2.609 122.934 120.570 -0.409 0.000 2.454 187 I HA -0.186 3.986 4.170 0.004 0.000 0.254 187 I C 2.279 178.284 176.117 -0.188 0.000 1.156 187 I CA 1.292 62.463 61.300 -0.215 0.000 1.433 187 I CB -1.964 35.938 38.000 -0.163 0.000 1.082 187 I HN 0.362 nan 8.210 nan 0.000 0.432 188 A N 0.728 123.404 122.820 -0.241 0.000 2.125 188 A HA -0.036 4.287 4.320 0.004 0.000 0.219 188 A C 2.313 179.823 177.584 -0.124 0.000 1.156 188 A CA 1.578 53.523 52.037 -0.154 0.000 0.671 188 A CB -1.007 17.906 19.000 -0.145 0.000 0.794 188 A HN 0.450 nan 8.150 nan 0.000 0.459 189 G N -1.210 107.496 108.800 -0.157 0.000 3.042 189 G HA2 0.351 4.313 3.960 0.004 0.000 0.212 189 G HA3 0.351 4.313 3.960 0.004 0.000 0.212 189 G C 0.262 175.137 174.900 -0.042 0.000 1.166 189 G CA 0.182 45.228 45.100 -0.090 0.000 0.767 189 G HN 0.214 nan 8.290 nan 0.000 0.546 190 V N 0.906 120.797 119.914 -0.038 0.000 2.488 190 V HA 0.285 4.407 4.120 0.004 0.000 0.277 190 V C -0.003 176.109 176.094 0.030 0.000 1.046 190 V CA -0.119 62.198 62.300 0.028 0.000 0.986 190 V CB 1.384 33.220 31.823 0.022 0.000 0.989 190 V HN 0.347 nan 8.190 nan 0.000 0.475 191 Q N 4.375 124.222 119.800 0.078 0.000 2.616 191 Q HA 0.416 4.758 4.340 0.004 0.000 0.250 191 Q C 0.365 176.340 176.000 -0.042 0.000 0.991 191 Q CA -0.381 55.436 55.803 0.022 0.000 0.707 191 Q CB 1.121 29.881 28.738 0.036 0.000 1.247 191 Q HN 0.791 nan 8.270 nan 0.000 0.491 192 I N 0.840 121.243 120.570 -0.278 0.000 2.286 192 I HA -0.144 4.029 4.170 0.004 0.000 0.245 192 I C 0.615 176.530 176.117 -0.338 0.000 1.104 192 I CA 0.999 61.882 61.300 -0.695 0.000 1.397 192 I CB 0.214 37.775 38.000 -0.731 0.000 1.072 192 I HN 0.504 nan 8.210 nan 0.000 0.417 193 Q N -0.009 119.696 119.800 -0.158 0.000 2.389 193 Q HA 0.282 4.625 4.340 0.004 0.000 0.277 193 Q C 0.149 176.160 176.000 0.019 0.000 1.082 193 Q CA -0.455 55.316 55.803 -0.053 0.000 0.810 193 Q CB 2.270 30.985 28.738 -0.037 0.000 1.374 193 Q HN 0.298 nan 8.270 nan 0.000 0.422 194 R N -0.566 119.956 120.500 0.036 0.000 2.280 194 R HA 0.215 4.557 4.340 0.004 0.000 0.195 194 R C -0.398 175.894 176.300 -0.013 0.000 0.935 194 R CA 0.059 56.165 56.100 0.011 0.000 1.033 194 R CB 0.374 30.675 30.300 0.002 0.000 0.964 194 R HN 0.298 nan 8.270 nan 0.000 0.489 195 E N 2.632 122.829 120.200 -0.004 0.000 2.392 195 E HA 0.040 4.392 4.350 0.004 0.000 0.264 195 E C -1.670 174.856 176.600 -0.123 0.000 1.024 195 E CA -1.837 54.485 56.400 -0.130 0.000 0.903 195 E CB 0.813 30.382 29.700 -0.218 0.000 0.963 195 E HN 0.064 nan 8.360 nan 0.000 0.432 196 P HA -0.050 nan 4.420 nan 0.000 0.229 196 P C -0.454 176.884 177.300 0.063 0.000 1.160 196 P CA 0.888 63.964 63.100 -0.039 0.000 0.777 196 P CB 0.039 31.755 31.700 0.028 0.000 0.814 197 F N -2.408 117.514 119.950 -0.046 0.000 2.654 197 F HA 0.742 5.271 4.527 0.003 0.000 0.308 197 F C -3.240 172.556 175.800 -0.006 0.000 1.108 197 F CA -3.415 54.542 58.000 -0.073 0.000 0.957 197 F CB 0.173 39.126 39.000 -0.078 0.000 1.309 197 F HN -0.400 nan 8.300 nan 0.000 0.446 198 P HA 0.213 nan 4.420 nan 0.000 0.274 198 P C -1.610 175.467 177.300 -0.371 0.000 1.231 198 P CA -0.101 62.895 63.100 -0.174 0.000 0.790 198 P CB 1.362 32.803 31.700 -0.433 0.000 0.951 199 Q N 1.093 120.674 119.800 -0.365 0.000 2.353 199 Q HA 0.329 4.671 4.340 0.004 0.000 0.268 199 Q C -0.434 175.501 176.000 -0.109 0.000 1.045 199 Q CA -0.408 55.258 55.803 -0.227 0.000 0.811 199 Q CB 1.839 30.506 28.738 -0.118 0.000 1.305 199 Q HN 0.453 nan 8.270 nan 0.000 0.447 200 Y N -0.311 120.229 120.300 0.399 0.000 2.673 200 Y HA 0.310 4.862 4.550 0.003 0.000 0.278 200 Y C 0.752 176.822 175.900 0.284 0.000 1.127 200 Y CA -0.089 58.234 58.100 0.371 0.000 1.261 200 Y CB 1.303 40.045 38.460 0.469 0.000 1.412 200 Y HN 0.526 nan 8.280 nan 0.000 0.496 201 S N -0.462 115.505 115.700 0.446 0.000 2.586 201 S HA 0.240 4.712 4.470 0.004 0.000 0.277 201 S C -2.672 172.050 174.600 0.204 0.000 1.131 201 S CA -0.990 57.329 58.200 0.199 0.000 0.848 201 S CB 1.325 64.724 63.200 0.333 0.000 1.091 201 S HN -0.127 nan 8.310 nan 0.000 0.453 202 P HA 0.128 nan 4.420 nan 0.000 0.229 202 P C -0.072 177.224 177.300 -0.007 0.000 1.160 202 P CA 0.697 63.844 63.100 0.079 0.000 0.777 202 P CB 0.109 31.840 31.700 0.051 0.000 0.814 203 E N -0.160 120.008 120.200 -0.052 0.000 2.232 203 E HA 0.321 4.673 4.350 0.004 0.000 0.265 203 E C -0.164 176.144 176.600 -0.487 0.000 1.001 203 E CA -1.226 55.023 56.400 -0.251 0.000 0.870 203 E CB 0.927 30.450 29.700 -0.296 0.000 1.175 203 E HN -0.055 nan 8.360 nan 0.000 0.407 204 L N 1.393 122.287 121.223 -0.548 0.000 2.371 204 L HA 0.228 4.570 4.340 0.004 0.000 0.272 204 L C -0.587 175.745 176.870 -0.896 0.000 1.124 204 L CA 0.412 54.923 54.840 -0.550 0.000 0.816 204 L CB 0.287 42.161 42.059 -0.307 0.000 1.129 204 L HN 0.485 nan 8.230 nan 0.000 0.448 205 H N 2.687 121.461 119.070 -0.493 0.000 2.977 205 H HA 0.522 5.080 4.556 0.004 0.000 0.350 205 H C -1.701 173.508 175.328 -0.198 0.000 1.238 205 H CA -0.541 55.226 56.048 -0.469 0.000 1.124 205 H CB 1.719 30.938 29.762 -0.905 0.000 1.866 205 H HN 0.463 nan 8.280 nan 0.000 0.550 206 F N 1.958 122.026 119.950 0.196 0.000 2.518 206 F HA 0.418 4.947 4.527 0.004 0.000 0.323 206 F C -1.857 174.250 175.800 0.512 0.000 1.129 206 F CA -1.157 57.051 58.000 0.347 0.000 0.920 206 F CB 0.951 40.159 39.000 0.347 0.000 1.160 206 F HN 0.437 nan 8.300 nan 0.000 0.440 207 F N 6.410 126.195 119.950 -0.276 0.000 2.308 207 F HA 0.741 5.270 4.527 0.003 0.000 0.370 207 F C -0.147 175.186 175.800 -0.777 0.000 1.100 207 F CA -0.694 57.116 58.000 -0.316 0.000 1.108 207 F CB 0.383 39.214 39.000 -0.282 0.000 1.293 207 F HN 0.676 nan 8.300 nan 0.000 0.478 208 A N 6.118 128.455 122.820 -0.805 0.000 2.440 208 A HA 0.361 4.683 4.320 0.004 0.000 0.251 208 A C -0.173 177.206 177.584 -0.341 0.000 1.089 208 A CA -0.095 51.584 52.037 -0.595 0.000 0.779 208 A CB -0.325 18.666 19.000 -0.015 0.000 1.022 208 A HN 1.011 nan 8.150 nan 0.000 0.492 209 F N -1.454 118.402 119.950 -0.155 0.000 2.915 209 F HA 0.475 5.004 4.527 0.004 0.000 0.347 209 F C -0.429 175.053 175.800 -0.530 0.000 1.104 209 F CA -0.661 57.148 58.000 -0.318 0.000 1.126 209 F CB 0.865 39.756 39.000 -0.181 0.000 1.145 209 F HN 0.347 nan 8.300 nan 0.000 0.541 210 D N 1.361 121.725 120.400 -0.059 0.000 2.706 210 D HA 0.514 5.156 4.640 0.004 0.000 0.225 210 D C -1.346 175.027 176.300 0.121 0.000 1.241 210 D CA -0.169 53.795 54.000 -0.059 0.000 0.784 210 D CB 3.381 44.280 40.800 0.165 0.000 1.521 210 D HN 0.065 nan 8.370 nan 0.000 0.461 211 I N 1.835 122.502 120.570 0.162 0.000 2.499 211 I HA 0.334 4.507 4.170 0.004 0.000 0.288 211 I C -0.356 175.776 176.117 0.026 0.000 1.048 211 I CA -0.653 60.712 61.300 0.110 0.000 1.062 211 I CB 1.932 40.029 38.000 0.161 0.000 1.238 211 I HN 0.182 nan 8.210 nan 0.000 0.426 212 K N 5.801 126.171 120.400 -0.049 0.000 2.477 212 K HA 0.704 5.026 4.320 0.004 0.000 0.255 212 K C -1.759 174.907 176.600 0.110 0.000 0.952 212 K CA -0.883 55.365 56.287 -0.066 0.000 0.826 212 K CB 2.517 34.854 32.500 -0.271 0.000 1.331 212 K HN 0.528 nan 8.250 nan 0.000 0.437 213 Y N -2.099 118.266 120.300 0.109 0.000 2.492 213 Y HA 0.595 5.148 4.550 0.004 0.000 0.346 213 Y C -1.154 174.812 175.900 0.110 0.000 0.997 213 Y CA -1.024 57.145 58.100 0.116 0.000 1.025 213 Y CB 2.352 40.759 38.460 -0.088 0.000 1.263 213 Y HN 0.588 nan 8.280 nan 0.000 0.454 214 S N 2.911 118.597 115.700 -0.023 0.000 2.640 214 S HA 0.424 4.896 4.470 0.004 0.000 0.320 214 S C 0.311 174.832 174.600 -0.131 0.000 1.097 214 S CA -0.552 57.441 58.200 -0.345 0.000 1.092 214 S CB 0.963 63.591 63.200 -0.953 0.000 0.988 214 S HN 0.714 nan 8.310 nan 0.000 0.470 215 V N 5.075 124.960 119.914 -0.047 0.000 2.261 215 V HA -0.134 3.988 4.120 0.004 0.000 0.246 215 V C 2.748 178.802 176.094 -0.066 0.000 1.047 215 V CA 2.435 64.732 62.300 -0.006 0.000 1.015 215 V CB -1.078 30.761 31.823 0.026 0.000 0.642 215 V HN 0.989 nan 8.190 nan 0.000 0.446 216 S N -0.115 115.522 115.700 -0.105 0.000 2.428 216 S HA 0.100 4.572 4.470 0.004 0.000 0.230 216 S C 1.809 176.330 174.600 -0.132 0.000 1.014 216 S CA 1.431 59.567 58.200 -0.106 0.000 0.957 216 S CB 0.250 63.384 63.200 -0.109 0.000 0.784 216 S HN 1.251 nan 8.310 nan 0.000 0.499 217 G N 0.884 109.564 108.800 -0.200 0.000 2.234 217 G HA2 -0.089 3.873 3.960 0.004 0.000 0.235 217 G HA3 -0.089 3.873 3.960 0.004 0.000 0.235 217 G C 0.293 175.014 174.900 -0.299 0.000 0.997 217 G CA -0.012 44.952 45.100 -0.226 0.000 0.623 217 G HN 1.360 nan 8.290 nan 0.000 0.514 218 A N 0.333 122.992 122.820 -0.268 0.000 2.462 218 A HA 0.629 4.951 4.320 0.004 0.000 0.243 218 A C 1.189 178.559 177.584 -0.357 0.000 1.076 218 A CA 1.337 53.234 52.037 -0.233 0.000 0.773 218 A CB 0.454 19.361 19.000 -0.155 0.000 1.010 218 A HN 0.605 nan 8.150 nan 0.000 0.493 219 E N 1.020 121.098 120.200 -0.204 0.000 2.085 219 E HA -0.229 4.123 4.350 0.004 0.000 0.194 219 E C 1.848 178.429 176.600 -0.033 0.000 0.994 219 E CA 2.020 58.378 56.400 -0.070 0.000 0.801 219 E CB -0.019 29.718 29.700 0.062 0.000 0.743 219 E HN 0.801 nan 8.360 nan 0.000 0.453 220 E N -0.100 120.058 120.200 -0.070 0.000 2.418 220 E HA -0.173 4.179 4.350 0.004 0.000 0.197 220 E C 0.368 176.917 176.600 -0.084 0.000 1.026 220 E CA 1.041 57.411 56.400 -0.050 0.000 0.862 220 E CB -0.020 29.651 29.700 -0.049 0.000 0.799 220 E HN 0.285 nan 8.360 nan 0.000 0.518 221 D N 0.208 120.507 120.400 -0.169 0.000 2.340 221 D HA 0.109 4.751 4.640 0.004 0.000 0.217 221 D C -0.377 175.782 176.300 -0.235 0.000 1.081 221 D CA -0.162 53.723 54.000 -0.192 0.000 0.842 221 D CB -0.314 40.361 40.800 -0.208 0.000 0.934 221 D HN 0.026 nan 8.370 nan 0.000 0.511 222 F N 1.057 120.903 119.950 -0.173 0.000 2.572 222 F HA 0.016 4.545 4.527 0.003 0.000 0.370 222 F C 0.859 176.463 175.800 -0.327 0.000 1.103 222 F CA -0.085 57.768 58.000 -0.244 0.000 1.286 222 F CB 0.606 39.496 39.000 -0.184 0.000 1.105 222 F HN -0.324 nan 8.300 nan 0.000 0.583 223 V N 5.891 125.619 119.914 -0.310 0.000 2.409 223 V HA 0.290 4.412 4.120 0.004 0.000 0.291 223 V C -0.547 175.309 176.094 -0.396 0.000 1.020 223 V CA -0.907 61.108 62.300 -0.474 0.000 0.848 223 V CB 1.579 32.871 31.823 -0.886 0.000 0.990 223 V HN 0.475 nan 8.190 nan 0.000 0.430 224 L N 6.196 127.295 121.223 -0.206 0.000 2.292 224 L HA 0.499 4.841 4.340 0.004 0.000 0.284 224 L C -0.137 176.702 176.870 -0.052 0.000 1.065 224 L CA 0.162 54.929 54.840 -0.122 0.000 0.806 224 L CB 0.979 42.976 42.059 -0.103 0.000 1.175 224 L HN 0.499 nan 8.230 nan 0.000 0.431 225 L N 5.074 126.311 121.223 0.024 0.000 2.453 225 L HA 0.246 4.588 4.340 0.004 0.000 0.272 225 L C 1.206 178.135 176.870 0.098 0.000 1.182 225 L CA 0.005 54.908 54.840 0.105 0.000 0.858 225 L CB 0.198 42.365 42.059 0.180 0.000 1.120 225 L HN 0.816 nan 8.230 nan 0.000 0.474 226 G N 1.137 110.006 108.800 0.115 0.000 2.667 226 G HA2 -0.086 3.876 3.960 0.004 0.000 0.250 226 G HA3 -0.086 3.876 3.960 0.004 0.000 0.250 226 G C 0.322 175.327 174.900 0.175 0.000 1.212 226 G CA -0.174 44.998 45.100 0.120 0.000 0.874 226 G HN 0.739 nan 8.290 nan 0.000 0.561 227 Y N -0.162 120.190 120.300 0.087 0.000 2.097 227 Y HA -0.209 4.343 4.550 0.004 0.000 0.282 227 Y C 2.415 178.435 175.900 0.199 0.000 1.152 227 Y CA 2.664 60.843 58.100 0.132 0.000 1.136 227 Y CB 0.019 38.519 38.460 0.067 0.000 0.975 227 Y HN 0.476 nan 8.280 nan 0.000 0.498 228 D N 0.066 120.505 120.400 0.064 0.000 2.117 228 D HA -0.163 4.479 4.640 0.004 0.000 0.197 228 D C 1.985 178.259 176.300 -0.043 0.000 0.987 228 D CA 1.780 55.758 54.000 -0.036 0.000 0.829 228 D CB -0.220 40.634 40.800 0.090 0.000 0.961 228 D HN 0.617 nan 8.370 nan 0.000 0.460 229 E N -0.174 120.077 120.200 0.085 0.000 2.106 229 E HA -0.141 4.211 4.350 0.004 0.000 0.192 229 E C 1.940 178.671 176.600 0.218 0.000 0.984 229 E CA 0.316 56.833 56.400 0.194 0.000 0.806 229 E CB -0.227 29.667 29.700 0.323 0.000 0.750 229 E HN 0.242 nan 8.360 nan 0.000 0.458 230 F N 1.534 121.477 119.950 -0.012 0.000 2.095 230 F HA -0.248 4.282 4.527 0.004 0.000 0.298 230 F C 2.074 177.729 175.800 -0.242 0.000 1.104 230 F CA 1.244 59.195 58.000 -0.082 0.000 1.232 230 F CB -0.292 38.647 39.000 -0.102 0.000 0.987 230 F HN -0.210 nan 8.300 nan 0.000 0.475 231 V N 0.719 120.369 119.914 -0.440 0.000 2.358 231 V HA -0.280 3.842 4.120 0.004 0.000 0.246 231 V C 2.428 178.196 176.094 -0.543 0.000 1.047 231 V CA 2.183 64.095 62.300 -0.646 0.000 1.035 231 V CB -0.761 30.810 31.823 -0.420 0.000 0.658 231 V HN 0.492 nan 8.190 nan 0.000 0.452 232 E N -0.142 119.860 120.200 -0.330 0.000 2.038 232 E HA -0.247 4.105 4.350 0.004 0.000 0.195 232 E C 2.150 178.513 176.600 -0.396 0.000 1.000 232 E CA 1.853 58.058 56.400 -0.325 0.000 0.803 232 E CB -0.225 29.290 29.700 -0.309 0.000 0.750 232 E HN 0.550 nan 8.360 nan 0.000 0.448 233 F N 0.942 120.721 119.950 -0.285 0.000 2.113 233 F HA -0.133 4.396 4.527 0.003 0.000 0.297 233 F C 2.847 178.424 175.800 -0.371 0.000 1.103 233 F CA 1.310 59.156 58.000 -0.258 0.000 1.248 233 F CB -0.410 38.480 39.000 -0.183 0.000 0.999 233 F HN 0.008 nan 8.300 nan 0.000 0.475 234 S N -0.399 115.011 115.700 -0.483 0.000 2.382 234 S HA -0.197 4.275 4.470 0.004 0.000 0.228 234 S C 2.222 176.504 174.600 -0.530 0.000 1.027 234 S CA 1.391 59.189 58.200 -0.671 0.000 0.991 234 S CB -0.683 61.698 63.200 -1.365 0.000 0.823 234 S HN 0.498 nan 8.310 nan 0.000 0.469 235 S N 1.369 116.726 115.700 -0.573 0.000 2.474 235 S HA 0.024 4.496 4.470 0.004 0.000 0.235 235 S C 1.335 175.873 174.600 -0.103 0.000 0.997 235 S CA 0.696 58.764 58.200 -0.220 0.000 0.949 235 S CB -0.258 62.846 63.200 -0.160 0.000 0.766 235 S HN 0.453 nan 8.310 nan 0.000 0.517 236 K N 0.607 120.927 120.400 -0.134 0.000 2.374 236 K HA 0.284 4.606 4.320 0.004 0.000 0.196 236 K C -0.583 176.003 176.600 -0.024 0.000 1.023 236 K CA -0.045 56.197 56.287 -0.075 0.000 1.103 236 K CB 0.687 33.123 32.500 -0.106 0.000 0.848 236 K HN 0.219 nan 8.250 nan 0.000 0.528 237 V N 4.806 124.709 119.914 -0.019 0.000 2.364 237 V HA 0.143 4.265 4.120 0.004 0.000 0.272 237 V C -2.209 173.919 176.094 0.056 0.000 1.036 237 V CA -2.115 60.201 62.300 0.026 0.000 0.880 237 V CB 0.788 32.628 31.823 0.028 0.000 0.991 237 V HN 0.079 nan 8.190 nan 0.000 0.460 238 P HA 0.129 nan 4.420 nan 0.000 0.267 238 P C 0.101 177.459 177.300 0.096 0.000 1.209 238 P CA 0.227 63.368 63.100 0.069 0.000 0.763 238 P CB 0.133 31.867 31.700 0.057 0.000 0.816 239 N N -1.132 117.629 118.700 0.102 0.000 2.782 239 N HA -0.219 4.523 4.740 0.004 0.000 0.251 239 N C -0.184 175.429 175.510 0.172 0.000 1.101 239 N CA 0.125 53.248 53.050 0.122 0.000 0.764 239 N CB -1.514 37.037 38.487 0.106 0.000 1.122 239 N HN 0.336 nan 8.380 nan 0.000 0.561 240 L N 1.262 122.598 121.223 0.188 0.000 2.313 240 L HA 0.434 4.776 4.340 0.004 0.000 0.282 240 L C -0.144 176.886 176.870 0.267 0.000 1.092 240 L CA -0.357 54.631 54.840 0.247 0.000 0.831 240 L CB 0.597 42.778 42.059 0.202 0.000 1.159 240 L HN 0.181 nan 8.230 nan 0.000 0.442 241 L N 7.363 128.730 121.223 0.241 0.000 2.349 241 L HA 0.459 4.801 4.340 0.004 0.000 0.275 241 L C -0.858 176.042 176.870 0.049 0.000 1.115 241 L CA 0.188 55.108 54.840 0.133 0.000 0.820 241 L CB 0.539 42.723 42.059 0.209 0.000 1.135 241 L HN 0.651 nan 8.230 nan 0.000 0.445 242 Y N 2.827 123.027 120.300 -0.167 0.000 2.597 242 Y HA 0.809 5.361 4.550 0.003 0.000 0.340 242 Y C -0.437 175.230 175.900 -0.388 0.000 1.097 242 Y CA -1.435 56.461 58.100 -0.340 0.000 1.037 242 Y CB 0.571 38.887 38.460 -0.240 0.000 1.305 242 Y HN 0.779 nan 8.280 nan 0.000 0.463 243 A N 3.374 125.992 122.820 -0.337 0.000 2.491 243 A HA 0.515 4.837 4.320 0.004 0.000 0.261 243 A C -0.111 177.672 177.584 0.333 0.000 1.101 243 A CA -0.365 51.627 52.037 -0.076 0.000 0.772 243 A CB -0.174 18.854 19.000 0.046 0.000 1.043 243 A HN 0.757 nan 8.150 nan 0.000 0.501 244 R N 1.766 122.411 120.500 0.242 0.000 2.670 244 R HA 0.564 4.906 4.340 0.004 0.000 0.289 244 R C -0.107 176.332 176.300 0.232 0.000 0.965 244 R CA -0.571 55.712 56.100 0.304 0.000 0.899 244 R CB 2.119 32.486 30.300 0.112 0.000 1.173 244 R HN 0.844 nan 8.270 nan 0.000 0.456 245 A N 3.296 126.262 122.820 0.244 0.000 2.524 245 A HA 0.092 4.414 4.320 0.004 0.000 0.250 245 A C 1.031 178.595 177.584 -0.033 0.000 1.078 245 A CA 0.001 52.027 52.037 -0.018 0.000 0.761 245 A CB 0.070 18.971 19.000 -0.164 0.000 1.012 245 A HN 0.805 nan 8.150 nan 0.000 0.500 246 L N 2.659 123.788 121.223 -0.156 0.000 2.307 246 L HA 0.181 4.523 4.340 0.004 0.000 0.211 246 L C 0.569 177.361 176.870 -0.131 0.000 1.099 246 L CA 0.574 55.297 54.840 -0.196 0.000 0.816 246 L CB -0.065 41.653 42.059 -0.568 0.000 0.952 246 L HN 0.535 nan 8.230 nan 0.000 0.455 247 V N -0.533 119.279 119.914 -0.171 0.000 3.120 247 V HA 0.527 4.649 4.120 0.004 0.000 0.303 247 V C -1.608 174.424 176.094 -0.103 0.000 1.238 247 V CA -0.647 61.607 62.300 -0.076 0.000 1.008 247 V CB 2.709 34.530 31.823 -0.004 0.000 1.064 247 V HN 0.219 nan 8.190 nan 0.000 0.434 248 R N 2.870 123.335 120.500 -0.059 0.000 2.604 248 R HA 0.817 5.160 4.340 0.004 0.000 0.281 248 R C -0.326 175.960 176.300 -0.022 0.000 1.020 248 R CA 0.406 56.466 56.100 -0.066 0.000 0.899 248 R CB 2.050 32.308 30.300 -0.070 0.000 1.205 248 R HN 1.432 nan 8.270 nan 0.000 0.450 249 G N 0.767 109.565 108.800 -0.002 0.000 2.399 249 G HA2 0.083 4.045 3.960 0.004 0.000 0.256 249 G HA3 0.083 4.045 3.960 0.004 0.000 0.256 249 G C -0.780 174.149 174.900 0.047 0.000 1.236 249 G CA -0.222 44.886 45.100 0.012 0.000 0.914 249 G HN 0.691 nan 8.290 nan 0.000 0.482 250 T N -0.750 113.812 114.554 0.013 0.000 2.748 250 T HA 0.352 4.704 4.350 0.004 0.000 0.304 250 T C 1.721 176.312 174.700 -0.181 0.000 1.041 250 T CA 0.571 62.662 62.100 -0.014 0.000 1.033 250 T CB 0.937 69.776 68.868 -0.049 0.000 0.995 250 T HN 1.393 nan 8.240 nan 0.000 0.536 251 L N 0.548 121.443 121.223 -0.547 0.000 2.013 251 L HA -0.095 4.247 4.340 0.004 0.000 0.212 251 L C 2.133 178.733 176.870 -0.450 0.000 1.073 251 L CA 2.055 56.314 54.840 -0.969 0.000 0.753 251 L CB -1.120 40.094 42.059 -1.408 0.000 0.890 251 L HN 0.727 nan 8.230 nan 0.000 0.432 252 D N -0.466 119.771 120.400 -0.271 0.000 2.144 252 D HA -0.186 4.456 4.640 0.004 0.000 0.199 252 D C 2.076 178.319 176.300 -0.095 0.000 0.984 252 D CA 1.424 55.344 54.000 -0.134 0.000 0.834 252 D CB 0.055 40.825 40.800 -0.050 0.000 0.955 252 D HN 0.575 nan 8.370 nan 0.000 0.465 253 E N -0.147 120.003 120.200 -0.084 0.000 2.077 253 E HA -0.136 4.216 4.350 0.004 0.000 0.193 253 E C 2.297 178.878 176.600 -0.032 0.000 0.989 253 E CA 0.750 57.124 56.400 -0.043 0.000 0.800 253 E CB 0.030 29.714 29.700 -0.027 0.000 0.746 253 E HN 0.252 nan 8.360 nan 0.000 0.452 254 C N 0.475 119.735 119.300 -0.067 0.000 2.440 254 C HA -0.045 4.417 4.460 0.004 0.000 0.278 254 C C 2.491 177.463 174.990 -0.029 0.000 1.295 254 C CA 0.277 59.264 59.018 -0.052 0.000 1.738 254 C CB -0.764 26.933 27.740 -0.072 0.000 1.987 254 C HN 0.404 nan 8.230 nan 0.000 0.492 255 L N 0.993 122.169 121.223 -0.079 0.000 2.265 255 L HA -0.111 4.231 4.340 0.004 0.000 0.215 255 L C 2.556 179.424 176.870 -0.002 0.000 1.117 255 L CA 1.180 55.989 54.840 -0.052 0.000 0.782 255 L CB -0.452 41.548 42.059 -0.097 0.000 0.914 255 L HN 0.335 nan 8.230 nan 0.000 0.441 256 A N -0.655 122.167 122.820 0.003 0.000 2.238 256 A HA -0.048 4.274 4.320 0.004 0.000 0.208 256 A C 0.766 178.362 177.584 0.021 0.000 1.177 256 A CA -0.347 51.692 52.037 0.002 0.000 0.804 256 A CB -0.496 18.496 19.000 -0.014 0.000 0.823 256 A HN 0.250 nan 8.150 nan 0.000 0.482 257 F N 1.284 121.182 119.950 -0.086 0.000 2.607 257 F HA 0.152 4.680 4.527 0.003 0.000 0.374 257 F C 0.419 176.169 175.800 -0.084 0.000 1.104 257 F CA -0.521 57.415 58.000 -0.107 0.000 1.296 257 F CB 0.483 39.391 39.000 -0.153 0.000 1.085 257 F HN 0.143 nan 8.300 nan 0.000 0.584 258 D N 5.807 125.693 120.400 -0.857 0.000 2.508 258 D HA 0.057 4.699 4.640 0.004 0.000 0.224 258 D C 1.158 177.193 176.300 -0.441 0.000 1.171 258 D CA 0.022 53.707 54.000 -0.525 0.000 1.006 258 D CB 0.137 40.674 40.800 -0.438 0.000 1.073 258 D HN 0.387 nan 8.370 nan 0.000 0.513 259 V N 1.028 120.891 119.914 -0.084 0.000 2.667 259 V HA -0.089 4.033 4.120 0.004 0.000 0.252 259 V C 1.854 178.029 176.094 0.135 0.000 1.065 259 V CA 0.875 63.277 62.300 0.170 0.000 1.083 259 V CB -0.344 31.615 31.823 0.227 0.000 0.692 259 V HN 0.229 nan 8.190 nan 0.000 0.468 260 E N 1.543 121.769 120.200 0.043 0.000 2.204 260 E HA -0.120 4.233 4.350 0.004 0.000 0.195 260 E C 1.313 177.924 176.600 0.019 0.000 0.990 260 E CA 1.232 57.653 56.400 0.035 0.000 0.821 260 E CB -0.295 29.409 29.700 0.005 0.000 0.750 260 E HN 0.718 nan 8.360 nan 0.000 0.477 261 N N -0.287 118.416 118.700 0.005 0.000 2.204 261 N HA 0.023 4.765 4.740 0.004 0.000 0.219 261 N C 0.069 175.622 175.510 0.072 0.000 1.151 261 N CA -0.178 52.871 53.050 -0.001 0.000 0.867 261 N CB 0.393 38.856 38.487 -0.039 0.000 1.043 261 N HN 0.012 nan 8.380 nan 0.000 0.516 265 P HA 0.233 nan 4.420 nan 0.000 0.245 265 P C 1.603 178.943 177.300 0.067 0.000 1.206 265 P CA 0.073 63.210 63.100 0.061 0.000 0.781 265 P CB 0.259 32.041 31.700 0.136 0.000 0.994 266 L N 0.174 121.447 121.223 0.083 0.000 2.056 266 L HA -0.048 4.294 4.340 0.004 0.000 0.207 266 L C -0.309 176.632 176.870 0.119 0.000 1.078 266 L CA 1.715 56.618 54.840 0.105 0.000 0.749 266 L CB -2.189 39.931 42.059 0.102 0.000 0.901 266 L HN 0.026 nan 8.230 nan 0.000 0.433 267 P HA -0.229 nan 4.420 nan 0.000 0.215 267 P C 1.452 178.755 177.300 0.005 0.000 1.157 267 P CA 1.999 65.139 63.100 0.068 0.000 0.874 267 P CB -0.013 31.782 31.700 0.158 0.000 0.790 268 A N -0.928 121.907 122.820 0.025 0.000 1.930 268 A HA -0.141 4.181 4.320 0.004 0.000 0.217 268 A C 2.190 179.773 177.584 -0.001 0.000 1.175 268 A CA 1.331 53.369 52.037 0.001 0.000 0.627 268 A CB -1.645 17.361 19.000 0.010 0.000 0.815 268 A HN 0.120 nan 8.150 nan 0.000 0.443 269 L N -0.863 120.368 121.223 0.013 0.000 2.191 269 L HA -0.063 4.279 4.340 0.004 0.000 0.212 269 L C 1.359 178.221 176.870 -0.013 0.000 1.103 269 L CA 0.708 55.551 54.840 0.006 0.000 0.769 269 L CB -0.252 41.818 42.059 0.018 0.000 0.908 269 L HN 0.325 nan 8.230 nan 0.000 0.438 270 L N -0.584 120.623 121.223 -0.027 0.000 2.791 270 L HA 0.307 4.649 4.340 0.004 0.000 0.239 270 L C 1.147 177.996 176.870 -0.034 0.000 1.203 270 L CA 0.287 55.094 54.840 -0.055 0.000 1.002 270 L CB -0.008 41.984 42.059 -0.112 0.000 1.295 270 L HN 0.362 nan 8.230 nan 0.000 0.504 271 G N 0.351 109.137 108.800 -0.024 0.000 2.157 271 G HA2 -0.255 3.707 3.960 0.004 0.000 0.239 271 G HA3 -0.255 3.707 3.960 0.004 0.000 0.239 271 G C 0.390 175.286 174.900 -0.006 0.000 0.982 271 G CA -0.101 44.994 45.100 -0.008 0.000 0.650 271 G HN 0.316 nan 8.290 nan 0.000 0.527 272 L N 0.905 122.101 121.223 -0.046 0.000 2.965 272 L HA 0.385 4.727 4.340 0.004 0.000 0.254 272 L C 2.342 179.156 176.870 -0.093 0.000 1.220 272 L CA 0.347 55.168 54.840 -0.031 0.000 1.023 272 L CB 0.218 42.135 42.059 -0.236 0.000 1.355 272 L HN 0.195 nan 8.230 nan 0.000 0.545 273 G N 0.471 109.195 108.800 -0.127 0.000 2.462 273 G HA2 -0.258 3.704 3.960 0.004 0.000 0.220 273 G HA3 -0.258 3.704 3.960 0.004 0.000 0.220 273 G C 1.121 175.880 174.900 -0.236 0.000 1.121 273 G CA 0.707 45.729 45.100 -0.129 0.000 0.758 273 G HN 0.479 nan 8.290 nan 0.000 0.559 274 N N -0.922 117.469 118.700 -0.517 0.000 2.461 274 N HA 0.086 4.828 4.740 0.004 0.000 0.188 274 N C -0.478 174.588 175.510 -0.741 0.000 1.134 274 N CA 0.042 52.679 53.050 -0.687 0.000 0.878 274 N CB 0.210 38.163 38.487 -0.889 0.000 0.972 274 N HN 0.362 nan 8.380 nan 0.000 0.456 275 Y N 0.283 120.516 120.300 -0.110 0.000 2.495 275 Y HA 0.356 4.908 4.550 0.004 0.000 0.362 275 Y C -2.404 173.505 175.900 0.015 0.000 0.956 275 Y CA -3.183 54.732 58.100 -0.309 0.000 1.127 275 Y CB -0.192 37.917 38.460 -0.586 0.000 1.173 275 Y HN -0.058 nan 8.280 nan 0.000 0.639 276 P HA 0.151 nan 4.420 nan 0.000 0.271 276 P C -0.414 177.028 177.300 0.237 0.000 1.218 276 P CA 0.035 63.253 63.100 0.197 0.000 0.780 276 P CB 1.852 33.612 31.700 0.101 0.000 0.901 277 L N 2.071 123.366 121.223 0.121 0.000 2.313 277 L HA 0.322 4.665 4.340 0.004 0.000 0.283 277 L C 0.681 177.537 176.870 -0.023 0.000 1.013 277 L CA -0.912 53.935 54.840 0.011 0.000 0.816 277 L CB 1.124 43.099 42.059 -0.141 0.000 1.236 277 L HN 0.283 nan 8.230 nan 0.000 0.419 278 E N 1.752 121.934 120.200 -0.031 0.000 2.414 278 E HA 0.245 4.597 4.350 0.004 0.000 0.263 278 E C 0.990 177.521 176.600 -0.115 0.000 1.000 278 E CA 1.134 57.499 56.400 -0.059 0.000 0.914 278 E CB 0.487 30.157 29.700 -0.049 0.000 0.948 278 E HN 0.782 nan 8.360 nan 0.000 0.444 279 G N 3.269 111.969 108.800 -0.166 0.000 2.179 279 G HA2 -0.358 3.604 3.960 0.004 0.000 0.257 279 G HA3 -0.358 3.604 3.960 0.004 0.000 0.257 279 G C 0.262 174.893 174.900 -0.448 0.000 1.010 279 G CA 0.223 45.133 45.100 -0.317 0.000 0.736 279 G HN 0.524 nan 8.290 nan 0.000 0.513 280 N N 0.521 119.074 118.700 -0.245 0.000 3.178 280 N HA 0.318 5.060 4.740 0.004 0.000 0.300 280 N C 0.792 176.186 175.510 -0.193 0.000 1.242 280 N CA -0.089 52.859 53.050 -0.171 0.000 1.192 280 N CB -0.411 38.024 38.487 -0.086 0.000 1.463 280 N HN 0.485 nan 8.380 nan 0.000 0.539 281 L N 1.025 122.069 121.223 -0.297 0.000 2.426 281 L HA 0.278 4.620 4.340 0.004 0.000 0.271 281 L C 1.079 177.897 176.870 -0.086 0.000 1.169 281 L CA -0.701 54.020 54.840 -0.199 0.000 0.836 281 L CB 0.558 42.489 42.059 -0.214 0.000 1.112 281 L HN 0.274 nan 8.230 nan 0.000 0.465 282 A N 2.346 125.006 122.820 -0.267 0.000 2.448 282 A HA -0.001 4.321 4.320 0.004 0.000 0.239 282 A C 1.291 178.800 177.584 -0.124 0.000 1.080 282 A CA 0.035 51.906 52.037 -0.278 0.000 0.779 282 A CB 0.187 18.784 19.000 -0.672 0.000 1.026 282 A HN 0.956 nan 8.150 nan 0.000 0.499 283 E N 0.659 120.715 120.200 -0.240 0.000 2.058 283 E HA 0.086 4.438 4.350 0.004 0.000 0.194 283 E C 0.942 177.373 176.600 -0.281 0.000 0.997 283 E CA 1.356 57.397 56.400 -0.599 0.000 0.801 283 E CB -0.034 29.168 29.700 -0.830 0.000 0.746 283 E HN 1.064 nan 8.360 nan 0.000 0.450 284 G N -1.120 107.650 108.800 -0.048 0.000 2.404 284 G HA2 0.272 4.234 3.960 0.004 0.000 0.253 284 G HA3 0.272 4.234 3.960 0.004 0.000 0.253 284 G C -1.130 173.873 174.900 0.171 0.000 1.253 284 G CA -0.317 44.852 45.100 0.116 0.000 0.917 284 G HN 0.572 nan 8.290 nan 0.000 0.480 285 V N -2.430 117.532 119.914 0.080 0.000 3.040 285 V HA 0.910 5.032 4.120 0.004 0.000 0.312 285 V C -0.564 175.513 176.094 -0.028 0.000 1.115 285 V CA -1.080 61.212 62.300 -0.013 0.000 0.998 285 V CB 1.595 33.308 31.823 -0.183 0.000 1.042 285 V HN 1.051 nan 8.190 nan 0.000 0.433 286 V N 3.826 123.715 119.914 -0.041 0.000 2.435 286 V HA 0.560 4.682 4.120 0.004 0.000 0.290 286 V C -0.179 175.895 176.094 -0.033 0.000 1.030 286 V CA -0.316 61.965 62.300 -0.033 0.000 0.881 286 V CB 1.448 33.244 31.823 -0.044 0.000 0.983 286 V HN 0.785 nan 8.190 nan 0.000 0.445 287 I N 6.382 126.957 120.570 0.008 0.000 2.404 287 I HA 0.676 4.848 4.170 0.004 0.000 0.293 287 I C -0.000 176.238 176.117 0.202 0.000 0.992 287 I CA -0.492 60.849 61.300 0.068 0.000 1.149 287 I CB 1.457 39.478 38.000 0.036 0.000 1.315 287 I HN 0.712 nan 8.210 nan 0.000 0.446 288 R N 4.131 124.769 120.500 0.231 0.000 2.707 288 R HA 0.451 4.793 4.340 0.004 0.000 0.272 288 R C -0.965 175.251 176.300 -0.140 0.000 1.011 288 R CA -0.945 55.233 56.100 0.130 0.000 0.893 288 R CB 1.424 31.721 30.300 -0.005 0.000 1.233 288 R HN 0.480 nan 8.270 nan 0.000 0.464 289 H N 2.119 120.662 119.070 -0.878 0.000 2.848 289 H HA 0.031 4.589 4.556 0.003 0.000 0.341 289 H C 1.256 176.264 175.328 -0.534 0.000 1.060 289 H CA 0.702 55.992 56.048 -1.264 0.000 1.444 289 H CB 1.639 30.605 29.762 -1.327 0.000 1.446 289 H HN 0.606 nan 8.280 nan 0.000 0.583 290 V N 3.717 123.482 119.914 -0.249 0.000 2.913 290 V HA -0.024 4.098 4.120 0.004 0.000 0.260 290 V C 1.288 177.462 176.094 0.133 0.000 1.098 290 V CA 1.228 63.533 62.300 0.009 0.000 1.121 290 V CB -0.214 31.610 31.823 0.002 0.000 0.714 290 V HN 0.520 nan 8.190 nan 0.000 0.487 291 R N 0.805 121.453 120.500 0.246 0.000 2.613 291 R HA 0.350 4.692 4.340 0.004 0.000 0.361 291 R C 0.685 176.876 176.300 -0.181 0.000 1.072 291 R CA -0.453 55.657 56.100 0.016 0.000 1.089 291 R CB -0.330 29.972 30.300 0.002 0.000 1.343 291 R HN 0.621 nan 8.270 nan 0.000 0.571 292 R N 0.349 120.741 120.500 -0.180 0.000 2.523 292 R HA -0.014 4.328 4.340 0.004 0.000 0.281 292 R C 0.825 177.041 176.300 -0.140 0.000 0.969 292 R CA 1.824 57.799 56.100 -0.208 0.000 1.093 292 R CB 0.001 30.209 30.300 -0.153 0.000 0.917 292 R HN 0.468 nan 8.270 nan 0.000 0.408 293 G N 2.802 111.515 108.800 -0.145 0.000 2.258 293 G HA2 -0.277 3.685 3.960 0.004 0.000 0.233 293 G HA3 -0.277 3.685 3.960 0.004 0.000 0.233 293 G C -0.082 174.758 174.900 -0.101 0.000 1.006 293 G CA 0.202 45.234 45.100 -0.112 0.000 0.620 293 G HN 0.764 nan 8.290 nan 0.000 0.511 294 D N 1.648 121.984 120.400 -0.108 0.000 2.389 294 D HA 0.293 4.935 4.640 0.004 0.000 0.247 294 D C -0.537 175.715 176.300 -0.079 0.000 1.128 294 D CA -1.159 52.793 54.000 -0.080 0.000 0.884 294 D CB 1.467 42.222 40.800 -0.074 0.000 1.194 294 D HN 0.084 nan 8.370 nan 0.000 0.441 295 P HA -0.152 nan 4.420 nan 0.000 0.216 295 P C 0.866 178.135 177.300 -0.051 0.000 1.150 295 P CA 1.431 64.498 63.100 -0.055 0.000 0.843 295 P CB 0.120 31.793 31.700 -0.045 0.000 0.787 296 A N -1.085 121.712 122.820 -0.039 0.000 2.015 296 A HA -0.091 4.232 4.320 0.004 0.000 0.219 296 A C 2.260 179.860 177.584 0.027 0.000 1.163 296 A CA 1.363 53.390 52.037 -0.017 0.000 0.646 296 A CB -1.403 17.599 19.000 0.003 0.000 0.806 296 A HN 0.061 nan 8.150 nan 0.000 0.448 297 V N -0.063 119.825 119.914 -0.044 0.000 2.379 297 V HA -0.107 4.015 4.120 0.004 0.000 0.243 297 V C 2.342 178.448 176.094 0.019 0.000 1.035 297 V CA 1.697 63.950 62.300 -0.080 0.000 1.035 297 V CB -0.546 31.048 31.823 -0.381 0.000 0.673 297 V HN 0.461 nan 8.190 nan 0.000 0.457 298 E N 0.982 121.154 120.200 -0.046 0.000 2.268 298 E HA -0.213 4.139 4.350 0.004 0.000 0.195 298 E C 2.141 178.727 176.600 -0.023 0.000 0.995 298 E CA 1.078 57.455 56.400 -0.038 0.000 0.836 298 E CB -0.336 29.327 29.700 -0.062 0.000 0.763 298 E HN 0.788 nan 8.360 nan 0.000 0.491 299 K N 0.373 120.739 120.400 -0.057 0.000 2.209 299 K HA -0.138 4.184 4.320 0.004 0.000 0.204 299 K C 1.515 178.011 176.600 -0.173 0.000 1.048 299 K CA 1.244 57.448 56.287 -0.138 0.000 0.940 299 K CB -0.320 32.053 32.500 -0.213 0.000 0.729 299 K HN 0.233 nan 8.250 nan 0.000 0.451 300 H N 0.729 119.780 119.070 -0.031 0.000 2.546 300 H HA -0.017 4.541 4.556 0.002 0.000 0.277 300 H C 0.313 175.635 175.328 -0.009 0.000 1.004 300 H CA 0.826 56.866 56.048 -0.013 0.000 1.231 300 H CB -0.090 29.669 29.762 -0.004 0.000 1.382 300 H HN 0.392 nan 8.280 nan 0.000 0.580 301 N N 0.385 119.129 118.700 0.074 0.000 2.735 301 N HA -0.194 4.548 4.740 0.004 0.000 0.248 301 N C -1.193 174.347 175.510 0.050 0.000 1.083 301 N CA 0.616 53.688 53.050 0.038 0.000 0.703 301 N CB -1.320 37.178 38.487 0.019 0.000 1.005 301 N HN 0.163 nan 8.380 nan 0.000 0.550 302 V N 0.119 120.072 119.914 0.065 0.000 2.577 302 V HA 0.607 4.729 4.120 0.004 0.000 0.303 302 V C 0.099 176.222 176.094 0.047 0.000 1.042 302 V CA -0.228 62.107 62.300 0.059 0.000 0.872 302 V CB 1.661 33.531 31.823 0.078 0.000 0.998 302 V HN 0.380 nan 8.190 nan 0.000 0.423 303 S N 4.143 119.865 115.700 0.037 0.000 2.549 303 S HA 0.155 4.628 4.470 0.004 0.000 0.286 303 S C 0.875 175.525 174.600 0.084 0.000 1.314 303 S CA 0.464 58.681 58.200 0.027 0.000 1.062 303 S CB 0.638 63.844 63.200 0.011 0.000 0.865 303 S HN 1.234 nan 8.310 nan 0.000 0.498 304 T N 3.555 118.140 114.554 0.052 0.000 3.275 304 T HA 0.458 4.810 4.350 0.004 0.000 0.265 304 T C -0.059 174.719 174.700 0.129 0.000 0.978 304 T CA -0.453 61.716 62.100 0.115 0.000 0.923 304 T CB -0.794 67.990 68.868 -0.141 0.000 1.126 304 T HN 0.561 nan 8.240 nan 0.000 0.538 305 I N 1.714 122.358 120.570 0.124 0.000 2.569 305 I HA 0.692 4.864 4.170 0.004 0.000 0.290 305 I C -1.471 174.695 176.117 0.082 0.000 1.088 305 I CA -1.747 59.610 61.300 0.096 0.000 1.047 305 I CB 1.905 39.898 38.000 -0.011 0.000 1.237 305 I HN 0.445 nan 8.210 nan 0.000 0.421 306 I N 4.205 124.824 120.570 0.082 0.000 3.191 306 I HA 0.603 4.775 4.170 0.004 0.000 0.313 306 I C -1.739 174.388 176.117 0.017 0.000 1.193 306 I CA -0.865 60.457 61.300 0.038 0.000 0.968 306 I CB 2.325 40.340 38.000 0.024 0.000 1.262 306 I HN 0.524 nan 8.210 nan 0.000 0.456 307 K N 2.424 122.829 120.400 0.009 0.000 2.443 307 K HA 0.810 5.133 4.320 0.004 0.000 0.251 307 K C -1.993 174.617 176.600 0.015 0.000 0.972 307 K CA -0.936 55.355 56.287 0.006 0.000 0.833 307 K CB 2.768 35.272 32.500 0.006 0.000 1.317 307 K HN 0.760 nan 8.250 nan 0.000 0.441 308 L N 1.716 122.954 121.223 0.024 0.000 2.386 308 L HA 0.583 4.925 4.340 0.004 0.000 0.271 308 L C -0.530 176.377 176.870 0.062 0.000 0.993 308 L CA -0.988 53.880 54.840 0.047 0.000 0.819 308 L CB 2.329 44.424 42.059 0.061 0.000 1.294 308 L HN 0.638 nan 8.230 nan 0.000 0.414 309 R N 0.667 121.213 120.500 0.076 0.000 2.778 309 R HA 0.563 4.905 4.340 0.004 0.000 0.277 309 R C -0.602 175.775 176.300 0.128 0.000 0.977 309 R CA -0.681 55.472 56.100 0.089 0.000 0.950 309 R CB 2.116 32.491 30.300 0.125 0.000 1.165 309 R HN 0.822 nan 8.270 nan 0.000 0.474 310 C N 0.565 119.958 119.300 0.154 0.000 2.652 310 C HA 0.169 4.631 4.460 0.004 0.000 0.412 310 C C 2.131 177.239 174.990 0.197 0.000 1.294 310 C CA -0.298 58.823 59.018 0.171 0.000 2.127 310 C CB 0.824 28.670 27.740 0.177 0.000 2.691 310 C HN 1.023 nan 8.230 nan 0.000 0.615 311 S N 2.230 118.014 115.700 0.140 0.000 2.382 311 S HA -0.150 4.322 4.470 0.004 0.000 0.228 311 S C 1.691 176.379 174.600 0.147 0.000 1.027 311 S CA 1.673 59.944 58.200 0.118 0.000 0.991 311 S CB -0.892 62.352 63.200 0.073 0.000 0.823 311 S HN 0.898 nan 8.310 nan 0.000 0.469 312 S N 1.252 117.067 115.700 0.192 0.000 2.370 312 S HA 0.097 4.569 4.470 0.004 0.000 0.226 312 S C 0.658 175.484 174.600 0.377 0.000 1.033 312 S CA 0.795 59.165 58.200 0.283 0.000 1.011 312 S CB -0.593 62.757 63.200 0.249 0.000 0.852 312 S HN 0.628 nan 8.310 nan 0.000 0.457 316 L N 0.000 121.068 121.223 -0.258 0.000 2.949 316 L HA 0.000 4.342 4.340 0.004 0.000 0.249 316 L CA 0.000 54.645 54.840 -0.325 0.000 0.813 316 L CB 0.000 41.715 42.059 -0.573 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502