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 2clp_1_G DATA FIRST_RESID 38 DATA SEQUENCE RPATVLGAME MGRRMDAPTS AAVTRAFLER GHTEIDTAFV YSEGQSETIL DATA SEQUENCE GGLGLRLGGS DCRVKIDTKA IPLFGNSLKP DSLRFQLETS LKRLQCPRVD DATA SEQUENCE LFYLHMPDHS TPVEETLRAC HQLHQEGKFV ELGLSNYAAW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNAITRQ VETELFPCLR HFGLRFYAFN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNTW AEMYRNRYWK EHHFEGIALV EKALQAAYGA DATA SEQUENCE SAPSMTSATL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAAAEEGPLE DATA SEQUENCE PAVVDAFNQA WHLVAHECPN YFR 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.325 176.300 0.042 0.000 0.893 38 R CA 0.000 56.103 56.100 0.004 0.000 0.921 38 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 39 P HA 0.335 nan 4.420 nan 0.000 0.268 39 P C -0.489 176.897 177.300 0.143 0.000 1.204 39 P CA 0.122 63.264 63.100 0.070 0.000 0.768 39 P CB 1.086 32.781 31.700 -0.008 0.000 0.842 40 A N 3.347 126.221 122.820 0.090 0.000 2.366 40 A HA 0.426 4.746 4.320 -0.000 0.000 0.250 40 A C 0.250 177.890 177.584 0.094 0.000 1.099 40 A CA 0.224 52.319 52.037 0.097 0.000 0.794 40 A CB -0.240 18.782 19.000 0.038 0.000 1.056 40 A HN 0.550 nan 8.150 nan 0.000 0.499 41 T N 0.528 115.132 114.554 0.083 0.000 2.841 41 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 41 T C -0.696 174.043 174.700 0.065 0.000 0.991 41 T CA -0.308 61.795 62.100 0.005 0.000 0.966 41 T CB 1.167 69.871 68.868 -0.273 0.000 0.962 41 T HN 0.504 nan 8.240 nan 0.000 0.438 42 V N 3.663 123.596 119.914 0.031 0.000 2.628 42 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 42 V C -0.378 175.665 176.094 -0.084 0.000 1.045 42 V CA -1.077 61.248 62.300 0.041 0.000 0.905 42 V CB 1.957 33.703 31.823 -0.128 0.000 0.997 42 V HN 0.714 nan 8.190 nan 0.000 0.436 43 L N 3.861 124.845 121.223 -0.399 0.000 2.278 43 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 43 L C 0.805 177.491 176.870 -0.307 0.000 1.072 43 L CA 0.357 54.792 54.840 -0.674 0.000 0.819 43 L CB 0.567 41.793 42.059 -1.388 0.000 1.176 43 L HN 0.786 nan 8.230 nan 0.000 0.435 44 G N 4.434 113.115 108.800 -0.198 0.000 2.396 44 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 44 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 44 G C 0.397 175.206 174.900 -0.152 0.000 1.106 44 G CA 0.071 45.092 45.100 -0.132 0.000 1.055 44 G HN 1.017 nan 8.290 nan 0.000 0.424 45 A N 3.495 126.245 122.820 -0.118 0.000 2.532 45 A HA 0.279 4.599 4.320 -0.000 0.000 0.273 45 A C 1.600 179.102 177.584 -0.136 0.000 1.342 45 A CA -0.096 51.884 52.037 -0.094 0.000 0.929 45 A CB -0.151 18.834 19.000 -0.024 0.000 1.051 45 A HN 0.737 nan 8.150 nan 0.000 0.521 46 M N -1.048 118.353 119.600 -0.331 0.000 2.200 46 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 46 M C 1.502 177.595 176.300 -0.343 0.000 1.066 46 M CA 1.672 56.575 55.300 -0.660 0.000 1.127 46 M CB 0.164 32.215 32.600 -0.915 0.000 1.379 46 M HN 0.349 nan 8.290 nan 0.000 0.420 47 E N 0.148 120.216 120.200 -0.219 0.000 2.502 47 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 47 E C -0.192 176.361 176.600 -0.078 0.000 1.062 47 E CA 0.132 56.453 56.400 -0.132 0.000 0.867 47 E CB -0.083 29.555 29.700 -0.103 0.000 0.888 47 E HN 0.466 nan 8.360 nan 0.000 0.510 48 M N -0.343 119.214 119.600 -0.072 0.000 2.227 48 M HA 0.181 4.661 4.480 -0.000 0.000 0.349 48 M C 1.073 177.360 176.300 -0.021 0.000 1.443 48 M CA 0.864 56.142 55.300 -0.036 0.000 1.110 48 M CB 0.727 33.310 32.600 -0.027 0.000 1.773 48 M HN 0.293 nan 8.290 nan 0.000 0.463 49 G N 2.461 111.253 108.800 -0.015 0.000 2.258 49 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 49 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 49 G C 0.804 175.698 174.900 -0.010 0.000 1.006 49 G CA 0.578 45.672 45.100 -0.009 0.000 0.620 49 G HN 0.669 nan 8.290 nan 0.000 0.511 50 R N -0.035 120.456 120.500 -0.016 0.000 1.921 50 R HA 0.463 4.803 4.340 -0.000 0.000 0.190 50 R C 2.403 178.698 176.300 -0.008 0.000 1.595 50 R CA 0.675 56.769 56.100 -0.011 0.000 1.236 50 R CB -0.104 30.185 30.300 -0.019 0.000 1.010 50 R HN 0.191 nan 8.270 nan 0.000 0.482 51 R N -0.551 119.940 120.500 -0.015 0.000 2.173 51 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 51 R C 0.044 176.342 176.300 -0.004 0.000 1.035 51 R CA 0.623 56.720 56.100 -0.005 0.000 1.004 51 R CB 0.298 30.594 30.300 -0.005 0.000 0.917 51 R HN 0.242 nan 8.270 nan 0.000 0.462 52 M N 1.782 121.375 119.600 -0.012 0.000 2.205 52 M HA 0.161 4.641 4.480 -0.000 0.000 0.344 52 M C -0.764 175.533 176.300 -0.005 0.000 1.085 52 M CA -1.072 54.224 55.300 -0.007 0.000 1.001 52 M CB 1.717 34.310 32.600 -0.012 0.000 1.626 52 M HN -0.002 nan 8.290 nan 0.000 0.442 53 D N 2.551 122.951 120.400 -0.000 0.000 2.380 53 D HA 0.244 4.884 4.640 -0.000 0.000 0.254 53 D C 0.999 177.301 176.300 0.002 0.000 1.288 53 D CA -0.353 53.648 54.000 0.001 0.000 1.008 53 D CB 0.363 41.165 40.800 0.003 0.000 1.099 53 D HN 0.602 nan 8.370 nan 0.000 0.537 54 A N -0.117 122.705 122.820 0.003 0.000 1.865 54 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 54 A C -0.297 177.293 177.584 0.009 0.000 1.191 54 A CA 1.851 53.892 52.037 0.006 0.000 0.623 54 A CB -1.903 17.101 19.000 0.006 0.000 0.826 54 A HN 0.567 nan 8.150 nan 0.000 0.444 55 P HA -0.130 nan 4.420 nan 0.000 0.214 55 P C 1.516 178.824 177.300 0.014 0.000 1.163 55 P CA 2.072 65.180 63.100 0.012 0.000 0.889 55 P CB -0.367 31.340 31.700 0.011 0.000 0.790 56 T N -0.930 113.631 114.554 0.011 0.000 2.759 56 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 56 T C 1.967 176.675 174.700 0.012 0.000 1.042 56 T CA 1.756 63.863 62.100 0.012 0.000 1.140 56 T CB -0.867 68.006 68.868 0.009 0.000 0.864 56 T HN 0.103 nan 8.240 nan 0.000 0.455 57 S N 1.255 116.959 115.700 0.007 0.000 2.368 57 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 57 S C 2.613 177.221 174.600 0.014 0.000 1.029 57 S CA 0.867 59.069 58.200 0.003 0.000 0.988 57 S CB -0.534 62.664 63.200 -0.002 0.000 0.838 57 S HN 0.596 nan 8.310 nan 0.000 0.462 58 A N 1.756 124.587 122.820 0.019 0.000 1.902 58 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 58 A C 2.367 179.974 177.584 0.038 0.000 1.181 58 A CA 1.782 53.836 52.037 0.029 0.000 0.623 58 A CB -1.162 17.854 19.000 0.026 0.000 0.818 58 A HN 0.513 nan 8.150 nan 0.000 0.443 59 A N -0.686 122.155 122.820 0.034 0.000 1.908 59 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 59 A C 2.255 179.871 177.584 0.054 0.000 1.181 59 A CA 1.893 53.954 52.037 0.040 0.000 0.627 59 A CB -0.977 18.042 19.000 0.032 0.000 0.818 59 A HN 0.407 nan 8.150 nan 0.000 0.445 60 V N -0.204 119.739 119.914 0.048 0.000 2.358 60 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 60 V C 2.765 178.919 176.094 0.099 0.000 1.047 60 V CA 2.458 64.794 62.300 0.061 0.000 1.035 60 V CB -1.086 30.753 31.823 0.025 0.000 0.658 60 V HN 0.649 nan 8.190 nan 0.000 0.452 61 T N 0.030 114.631 114.554 0.077 0.000 2.746 61 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 61 T C 2.338 177.146 174.700 0.179 0.000 1.039 61 T CA 2.028 64.202 62.100 0.123 0.000 1.142 61 T CB -0.451 68.463 68.868 0.076 0.000 0.866 61 T HN 0.637 nan 8.240 nan 0.000 0.444 62 R N 1.298 121.869 120.500 0.118 0.000 2.083 62 R HA 0.215 4.555 4.340 -0.000 0.000 0.237 62 R C 2.697 179.062 176.300 0.109 0.000 1.137 62 R CA 1.951 58.110 56.100 0.099 0.000 0.951 62 R CB -1.554 28.784 30.300 0.065 0.000 0.851 62 R HN 0.535 nan 8.270 nan 0.000 0.434 63 A N -0.015 122.877 122.820 0.120 0.000 1.877 63 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 63 A C 2.263 179.945 177.584 0.162 0.000 1.186 63 A CA 1.581 53.688 52.037 0.117 0.000 0.620 63 A CB -0.646 18.422 19.000 0.112 0.000 0.822 63 A HN 0.703 nan 8.150 nan 0.000 0.443 64 F N 0.686 120.676 119.950 0.068 0.000 2.095 64 F HA -0.160 4.367 4.527 0.000 0.000 0.298 64 F C 1.880 177.759 175.800 0.131 0.000 1.104 64 F CA 1.921 59.986 58.000 0.108 0.000 1.232 64 F CB -0.265 38.781 39.000 0.077 0.000 0.987 64 F HN 0.140 nan 8.300 nan 0.000 0.475 65 L N 0.236 121.523 121.223 0.107 0.000 2.156 65 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 65 L C 2.723 179.545 176.870 -0.079 0.000 1.095 65 L CA 1.343 56.167 54.840 -0.027 0.000 0.770 65 L CB -1.569 40.552 42.059 0.103 0.000 0.914 65 L HN 0.298 nan 8.230 nan 0.000 0.439 66 E N 0.380 120.564 120.200 -0.026 0.000 2.515 66 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 66 E C 1.896 178.446 176.600 -0.084 0.000 1.071 66 E CA 0.565 56.942 56.400 -0.039 0.000 0.880 66 E CB -0.437 29.262 29.700 -0.002 0.000 0.828 66 E HN 0.307 nan 8.360 nan 0.000 0.540 67 R N -1.132 119.284 120.500 -0.139 0.000 2.388 67 R HA 0.245 4.585 4.340 -0.000 0.000 0.247 67 R C 1.506 177.536 176.300 -0.449 0.000 0.931 67 R CA 0.449 56.413 56.100 -0.226 0.000 1.082 67 R CB 0.149 30.364 30.300 -0.141 0.000 1.135 67 R HN 0.588 nan 8.270 nan 0.000 0.525 68 G N 1.182 109.767 108.800 -0.358 0.000 2.179 68 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 68 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 68 G C 0.230 174.875 174.900 -0.426 0.000 0.977 68 G CA 0.171 45.065 45.100 -0.344 0.000 0.641 68 G HN 0.396 nan 8.290 nan 0.000 0.533 69 H N -0.616 118.212 119.070 -0.404 0.000 2.597 69 H HA 0.536 5.092 4.556 -0.000 0.000 0.370 69 H C 1.171 176.297 175.328 -0.335 0.000 1.281 69 H CA 0.916 56.663 56.048 -0.503 0.000 1.422 69 H CB 1.477 30.587 29.762 -1.088 0.000 1.524 69 H HN 0.175 nan 8.280 nan 0.000 0.607 70 T N -0.881 113.722 114.554 0.082 0.000 3.105 70 T HA 0.029 4.379 4.350 -0.000 0.000 0.257 70 T C 0.188 175.065 174.700 0.296 0.000 0.949 70 T CA -0.053 62.148 62.100 0.169 0.000 0.959 70 T CB 0.482 69.413 68.868 0.105 0.000 1.205 70 T HN 0.597 nan 8.240 nan 0.000 0.496 71 E N 0.753 121.170 120.200 0.362 0.000 2.195 71 E HA 0.624 4.974 4.350 -0.000 0.000 0.271 71 E C -1.338 175.385 176.600 0.204 0.000 0.923 71 E CA -0.693 55.862 56.400 0.258 0.000 0.790 71 E CB 1.335 31.152 29.700 0.196 0.000 1.155 71 E HN 0.383 nan 8.360 nan 0.000 0.402 72 I N 2.675 123.312 120.570 0.111 0.000 2.545 72 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 72 I C -0.998 175.151 176.117 0.053 0.000 1.040 72 I CA -0.878 60.419 61.300 -0.006 0.000 1.068 72 I CB 2.088 40.075 38.000 -0.021 0.000 1.251 72 I HN 0.537 nan 8.210 nan 0.000 0.424 73 D N 3.966 124.380 120.400 0.023 0.000 2.349 73 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 73 D C -0.541 175.819 176.300 0.100 0.000 1.071 73 D CA 0.040 54.090 54.000 0.083 0.000 0.832 73 D CB 1.428 42.267 40.800 0.065 0.000 1.086 73 D HN 0.523 nan 8.370 nan 0.000 0.504 74 T N 1.753 116.385 114.554 0.130 0.000 2.693 74 T HA 0.886 5.236 4.350 -0.000 0.000 0.278 74 T C -1.694 173.010 174.700 0.006 0.000 0.994 74 T CA -0.359 61.860 62.100 0.199 0.000 1.033 74 T CB 1.171 70.126 68.868 0.146 0.000 1.342 74 T HN 0.521 nan 8.240 nan 0.000 0.538 75 A N 0.113 122.831 122.820 -0.170 0.000 2.594 75 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 75 A C 0.009 177.482 177.584 -0.187 0.000 1.061 75 A CA -0.557 51.227 52.037 -0.422 0.000 0.689 75 A CB 0.398 18.651 19.000 -1.245 0.000 1.280 75 A HN 0.872 nan 8.150 nan 0.000 0.406 76 F N 1.886 121.754 119.950 -0.137 0.000 2.184 76 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 76 F C 1.580 177.352 175.800 -0.047 0.000 1.076 76 F CA 2.995 60.973 58.000 -0.037 0.000 1.295 76 F CB 0.227 39.243 39.000 0.027 0.000 1.026 76 F HN 0.332 nan 8.300 nan 0.000 0.494 77 V N -0.480 119.360 119.914 -0.124 0.000 3.354 77 V HA 0.010 4.130 4.120 -0.000 0.000 0.258 77 V C 0.324 176.383 176.094 -0.058 0.000 1.159 77 V CA -0.014 62.201 62.300 -0.142 0.000 1.125 77 V CB -0.596 31.266 31.823 0.066 0.000 0.774 77 V HN 0.172 nan 8.190 nan 0.000 0.464 78 Y N 1.591 121.856 120.300 -0.059 0.000 2.620 78 Y HA 0.090 4.640 4.550 -0.000 0.000 0.330 78 Y C 1.470 177.321 175.900 -0.082 0.000 1.186 78 Y CA 0.322 58.384 58.100 -0.063 0.000 1.467 78 Y CB 0.353 38.783 38.460 -0.051 0.000 1.262 78 Y HN 0.472 nan 8.280 nan 0.000 0.550 79 S N 0.878 116.641 115.700 0.105 0.000 3.378 79 S HA -0.312 4.158 4.470 -0.000 0.000 0.365 79 S C 0.388 174.973 174.600 -0.025 0.000 0.951 79 S CA 0.657 58.874 58.200 0.028 0.000 1.274 79 S CB -2.355 60.853 63.200 0.012 0.000 0.915 79 S HN 1.373 nan 8.310 nan 0.000 0.513 80 E N -0.791 119.371 120.200 -0.063 0.000 2.604 80 E HA -0.002 4.348 4.350 -0.000 0.000 0.255 80 E C 1.535 178.028 176.600 -0.178 0.000 1.164 80 E CA 1.822 58.139 56.400 -0.139 0.000 0.737 80 E CB -2.517 27.121 29.700 -0.104 0.000 1.317 80 E HN 2.816 nan 8.360 nan 0.000 0.417 81 G N -3.957 104.735 108.800 -0.180 0.000 2.194 81 G HA2 0.029 3.988 3.960 -0.000 0.000 0.236 81 G HA3 0.029 3.988 3.960 -0.000 0.000 0.236 81 G C 1.355 176.208 174.900 -0.077 0.000 0.987 81 G CA 1.464 46.455 45.100 -0.181 0.000 0.635 81 G HN 2.085 nan 8.290 nan 0.000 0.520 82 Q N 0.236 120.007 119.800 -0.047 0.000 2.224 82 Q HA 0.275 4.615 4.340 -0.000 0.000 0.203 82 Q C 2.713 178.713 176.000 -0.001 0.000 0.970 82 Q CA 2.443 58.233 55.803 -0.021 0.000 0.865 82 Q CB -0.626 28.101 28.738 -0.018 0.000 0.922 82 Q HN 1.384 nan 8.270 nan 0.000 0.445 83 S N 0.296 116.005 115.700 0.016 0.000 2.344 83 S HA -0.224 4.246 4.470 -0.000 0.000 0.217 83 S C 1.966 176.589 174.600 0.038 0.000 1.033 83 S CA 1.647 59.871 58.200 0.039 0.000 1.017 83 S CB -0.281 62.980 63.200 0.102 0.000 0.941 83 S HN 0.771 nan 8.310 nan 0.000 0.430 84 E N -0.219 120.005 120.200 0.039 0.000 2.130 84 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 84 E C 2.134 178.751 176.600 0.030 0.000 0.998 84 E CA 1.727 58.152 56.400 0.041 0.000 0.806 84 E CB -0.327 29.398 29.700 0.043 0.000 0.738 84 E HN 0.588 nan 8.360 nan 0.000 0.459 85 T N 1.004 115.567 114.554 0.015 0.000 2.857 85 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 85 T C 1.960 176.669 174.700 0.015 0.000 1.048 85 T CA 0.599 62.707 62.100 0.013 0.000 1.139 85 T CB -0.081 68.788 68.868 0.002 0.000 0.874 85 T HN 0.102 nan 8.240 nan 0.000 0.455 86 I N 0.918 121.496 120.570 0.013 0.000 2.113 86 I HA -0.156 4.014 4.170 -0.000 0.000 0.238 86 I C 2.307 178.436 176.117 0.020 0.000 1.070 86 I CA 1.350 62.658 61.300 0.014 0.000 1.332 86 I CB -0.397 37.609 38.000 0.010 0.000 1.044 86 I HN 0.186 nan 8.210 nan 0.000 0.402 87 L N 0.357 121.594 121.223 0.024 0.000 2.042 87 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 87 L C 2.633 179.523 176.870 0.033 0.000 1.076 87 L CA 1.639 56.497 54.840 0.030 0.000 0.749 87 L CB -1.269 40.811 42.059 0.035 0.000 0.893 87 L HN 0.362 nan 8.230 nan 0.000 0.432 88 G N -0.542 108.277 108.800 0.033 0.000 2.470 88 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 88 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 88 G C 1.314 176.230 174.900 0.027 0.000 1.121 88 G CA 0.697 45.816 45.100 0.032 0.000 0.766 88 G HN 0.511 nan 8.290 nan 0.000 0.553 89 G N -0.135 108.680 108.800 0.024 0.000 3.434 89 G HA2 0.346 4.306 3.960 -0.000 0.000 0.258 89 G HA3 0.346 4.306 3.960 -0.000 0.000 0.258 89 G C 1.002 175.915 174.900 0.022 0.000 1.128 89 G CA -0.378 44.735 45.100 0.021 0.000 0.792 89 G HN 0.374 nan 8.290 nan 0.000 0.539 90 L N 0.429 121.668 121.223 0.027 0.000 2.628 90 L HA 0.243 4.583 4.340 -0.000 0.000 0.229 90 L C 1.778 178.666 176.870 0.031 0.000 1.137 90 L CA 0.179 55.036 54.840 0.029 0.000 0.909 90 L CB 0.147 42.227 42.059 0.035 0.000 1.137 90 L HN 0.276 nan 8.230 nan 0.000 0.470 91 G N 1.030 109.846 108.800 0.028 0.000 2.356 91 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.296 91 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.296 91 G C 0.634 175.552 174.900 0.031 0.000 1.022 91 G CA 0.231 45.347 45.100 0.026 0.000 0.961 91 G HN 0.414 nan 8.290 nan 0.000 0.510 92 L N -0.899 120.346 121.223 0.036 0.000 2.612 92 L HA 0.283 4.623 4.340 -0.000 0.000 0.230 92 L C 2.224 179.117 176.870 0.038 0.000 1.140 92 L CA 0.416 55.281 54.840 0.042 0.000 0.896 92 L CB -0.414 41.677 42.059 0.053 0.000 1.065 92 L HN 0.783 nan 8.230 nan 0.000 0.447 93 R N 0.649 121.168 120.500 0.032 0.000 3.301 93 R HA -0.200 4.140 4.340 -0.000 0.000 0.249 93 R C 0.118 176.437 176.300 0.032 0.000 0.964 93 R CA 1.077 57.193 56.100 0.027 0.000 0.653 93 R CB -3.382 26.932 30.300 0.023 0.000 1.043 93 R HN 0.378 nan 8.270 nan 0.000 0.454 94 L N -0.355 120.890 121.223 0.037 0.000 2.499 94 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 94 L C 2.180 179.072 176.870 0.037 0.000 1.234 94 L CA 1.440 56.306 54.840 0.044 0.000 0.839 94 L CB 0.609 42.697 42.059 0.050 0.000 1.104 94 L HN 1.014 nan 8.230 nan 0.000 0.500 95 G N 1.422 110.247 108.800 0.042 0.000 2.228 95 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.270 95 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.270 95 G C 0.604 175.517 174.900 0.022 0.000 0.976 95 G CA 0.174 45.294 45.100 0.034 0.000 0.636 95 G HN 1.059 nan 8.290 nan 0.000 0.542 96 G N -0.639 108.175 108.800 0.022 0.000 2.616 96 G HA2 0.517 4.476 3.960 -0.000 0.000 0.268 96 G HA3 0.517 4.476 3.960 -0.000 0.000 0.268 96 G C 1.098 176.008 174.900 0.017 0.000 1.213 96 G CA 0.873 45.982 45.100 0.015 0.000 0.926 96 G HN 0.580 nan 8.290 nan 0.000 0.523 97 S N -0.445 115.262 115.700 0.011 0.000 2.377 97 S HA 0.042 4.512 4.470 -0.000 0.000 0.223 97 S C 1.707 176.316 174.600 0.015 0.000 1.030 97 S CA 1.028 59.235 58.200 0.012 0.000 0.970 97 S CB -0.308 62.895 63.200 0.005 0.000 0.830 97 S HN 0.898 nan 8.310 nan 0.000 0.473 98 D N 0.825 121.233 120.400 0.013 0.000 2.662 98 D HA 0.417 5.057 4.640 -0.000 0.000 0.228 98 D C -0.338 175.975 176.300 0.020 0.000 1.093 98 D CA 0.031 54.040 54.000 0.015 0.000 1.075 98 D CB -0.827 39.980 40.800 0.012 0.000 1.122 98 D HN 0.415 nan 8.370 nan 0.000 0.475 99 C N 0.315 119.630 119.300 0.025 0.000 2.832 99 C HA 0.738 5.198 4.460 -0.000 0.000 0.383 99 C C 1.432 176.445 174.990 0.039 0.000 1.046 99 C CA 0.292 59.330 59.018 0.033 0.000 1.242 99 C CB 0.603 28.365 27.740 0.037 0.000 1.693 99 C HN 0.720 nan 8.230 nan 0.000 0.497 100 R N 2.952 123.477 120.500 0.042 0.000 2.127 100 R HA 0.355 4.695 4.340 -0.000 0.000 0.217 100 R C 0.662 177.001 176.300 0.064 0.000 1.074 100 R CA 1.619 57.746 56.100 0.045 0.000 0.991 100 R CB -0.573 29.748 30.300 0.035 0.000 0.895 100 R HN 0.753 nan 8.270 nan 0.000 0.450 101 V N 2.245 122.205 119.914 0.077 0.000 2.583 101 V HA 0.233 4.353 4.120 -0.000 0.000 0.287 101 V C -0.263 175.893 176.094 0.105 0.000 1.051 101 V CA -0.446 61.918 62.300 0.107 0.000 1.010 101 V CB 1.647 33.540 31.823 0.116 0.000 0.988 101 V HN 0.430 nan 8.190 nan 0.000 0.478 102 K N 4.839 125.315 120.400 0.126 0.000 2.159 102 K HA 0.598 4.918 4.320 -0.000 0.000 0.266 102 K C -0.606 176.072 176.600 0.130 0.000 0.975 102 K CA -0.562 55.799 56.287 0.122 0.000 0.865 102 K CB 1.905 34.484 32.500 0.132 0.000 1.087 102 K HN 0.545 nan 8.250 nan 0.000 0.446 103 I N 1.898 122.539 120.570 0.118 0.000 2.509 103 I HA 0.443 4.612 4.170 -0.000 0.000 0.293 103 I C -1.317 174.879 176.117 0.131 0.000 1.020 103 I CA -0.800 60.570 61.300 0.116 0.000 1.088 103 I CB 1.848 39.906 38.000 0.097 0.000 1.267 103 I HN 0.613 nan 8.210 nan 0.000 0.430 104 D N 4.718 125.209 120.400 0.151 0.000 2.498 104 D HA 0.605 5.244 4.640 -0.000 0.000 0.247 104 D C -0.531 175.879 176.300 0.183 0.000 1.070 104 D CA -0.185 53.928 54.000 0.189 0.000 0.842 104 D CB 2.062 43.044 40.800 0.303 0.000 1.361 104 D HN 0.497 nan 8.370 nan 0.000 0.484 105 T N 0.379 115.053 114.554 0.200 0.000 2.804 105 T HA 0.708 5.058 4.350 -0.000 0.000 0.290 105 T C -1.515 173.279 174.700 0.156 0.000 1.099 105 T CA -0.687 61.513 62.100 0.165 0.000 1.011 105 T CB 1.231 70.207 68.868 0.181 0.000 1.291 105 T HN 0.294 nan 8.240 nan 0.000 0.523 106 K N 0.337 120.764 120.400 0.045 0.000 2.512 106 K HA 0.794 5.114 4.320 -0.000 0.000 0.263 106 K C -1.533 175.068 176.600 0.002 0.000 0.966 106 K CA -1.180 55.035 56.287 -0.119 0.000 0.851 106 K CB 2.248 34.545 32.500 -0.338 0.000 1.395 106 K HN 0.626 nan 8.250 nan 0.000 0.440 107 A N 2.326 125.067 122.820 -0.133 0.000 2.331 107 A HA 0.715 5.035 4.320 -0.000 0.000 0.320 107 A C -0.315 177.255 177.584 -0.023 0.000 1.138 107 A CA -0.887 51.123 52.037 -0.046 0.000 0.790 107 A CB 0.348 19.330 19.000 -0.030 0.000 1.206 107 A HN 0.766 nan 8.150 nan 0.000 0.470 108 I N 0.266 120.841 120.570 0.008 0.000 2.750 108 I HA 0.713 4.883 4.170 -0.000 0.000 0.308 108 I C -2.387 173.692 176.117 -0.064 0.000 1.016 108 I CA -2.780 58.494 61.300 -0.043 0.000 1.098 108 I CB 2.707 40.642 38.000 -0.109 0.000 1.279 108 I HN 0.328 nan 8.210 nan 0.000 0.454 109 P HA 0.367 nan 4.420 nan 0.000 0.257 109 P C -0.452 176.734 177.300 -0.191 0.000 1.737 109 P CA -0.003 63.023 63.100 -0.123 0.000 1.130 109 P CB 0.334 31.952 31.700 -0.136 0.000 1.572 110 L N -0.501 120.550 121.223 -0.287 0.000 2.365 110 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 110 L C 0.912 177.491 176.870 -0.485 0.000 1.033 110 L CA -0.804 53.649 54.840 -0.645 0.000 0.802 110 L CB 0.122 41.400 42.059 -1.302 0.000 1.267 110 L HN 0.019 nan 8.230 nan 0.000 0.457 111 F N -0.645 119.321 119.950 0.027 0.000 2.183 111 F HA -0.301 4.226 4.527 -0.000 0.000 0.318 111 F C 1.629 177.440 175.800 0.017 0.000 0.130 111 F CA 0.755 58.774 58.000 0.031 0.000 0.912 111 F CB -1.628 37.406 39.000 0.057 0.000 4.135 111 F HN 0.611 nan 8.300 nan 0.000 0.137 112 G N 0.745 109.682 108.800 0.230 0.000 2.501 112 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.220 112 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.220 112 G C 0.336 175.275 174.900 0.066 0.000 1.114 112 G CA 0.944 46.106 45.100 0.102 0.000 0.757 112 G HN 0.496 nan 8.290 nan 0.000 0.559 113 N N 0.366 119.123 118.700 0.094 0.000 2.515 113 N HA 0.380 5.120 4.740 -0.000 0.000 0.279 113 N C 0.013 175.522 175.510 -0.002 0.000 1.164 113 N CA 0.179 53.256 53.050 0.045 0.000 0.982 113 N CB 1.661 40.193 38.487 0.076 0.000 1.170 113 N HN 0.298 nan 8.380 nan 0.000 0.474 114 S N -0.383 115.312 115.700 -0.009 0.000 2.810 114 S HA 0.509 4.979 4.470 -0.000 0.000 0.315 114 S C 0.297 174.883 174.600 -0.023 0.000 1.138 114 S CA -0.837 57.350 58.200 -0.021 0.000 0.889 114 S CB 0.953 64.150 63.200 -0.005 0.000 1.236 114 S HN 0.427 nan 8.310 nan 0.000 0.548 115 L N 0.245 121.453 121.223 -0.026 0.000 2.872 115 L HA 0.332 4.672 4.340 -0.000 0.000 0.245 115 L C 0.384 177.251 176.870 -0.004 0.000 1.211 115 L CA -0.187 54.643 54.840 -0.018 0.000 1.013 115 L CB -0.301 41.743 42.059 -0.025 0.000 1.326 115 L HN 0.541 nan 8.230 nan 0.000 0.525 116 K N 0.809 121.212 120.400 0.004 0.000 2.276 116 K HA 0.084 4.404 4.320 -0.000 0.000 0.259 116 K C -1.418 175.189 176.600 0.012 0.000 1.001 116 K CA -1.464 54.828 56.287 0.009 0.000 0.927 116 K CB 0.598 33.109 32.500 0.018 0.000 0.969 116 K HN -0.238 nan 8.250 nan 0.000 0.490 117 P HA -0.217 nan 4.420 nan 0.000 0.215 117 P C 0.334 177.631 177.300 -0.006 0.000 1.163 117 P CA 1.455 64.547 63.100 -0.013 0.000 0.894 117 P CB 0.206 31.890 31.700 -0.026 0.000 0.791 118 D N -1.372 119.040 120.400 0.020 0.000 2.084 118 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 118 D C 2.186 178.580 176.300 0.158 0.000 0.990 118 D CA 1.434 55.460 54.000 0.045 0.000 0.826 118 D CB -1.045 39.825 40.800 0.117 0.000 0.971 118 D HN 0.041 nan 8.370 nan 0.000 0.453 119 S N -0.383 115.427 115.700 0.184 0.000 2.370 119 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 119 S C 2.064 176.724 174.600 0.100 0.000 1.033 119 S CA 0.632 58.947 58.200 0.193 0.000 1.011 119 S CB -0.455 62.789 63.200 0.072 0.000 0.852 119 S HN 0.237 nan 8.310 nan 0.000 0.457 120 L N 1.122 122.374 121.223 0.048 0.000 2.013 120 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 120 L C 2.857 179.739 176.870 0.020 0.000 1.073 120 L CA 2.016 56.884 54.840 0.047 0.000 0.753 120 L CB -0.378 41.715 42.059 0.057 0.000 0.890 120 L HN 0.377 nan 8.230 nan 0.000 0.432 121 R N -0.783 119.693 120.500 -0.040 0.000 2.070 121 R HA -0.214 4.126 4.340 -0.000 0.000 0.233 121 R C 2.350 178.577 176.300 -0.121 0.000 1.137 121 R CA 1.964 57.986 56.100 -0.130 0.000 0.945 121 R CB -0.546 29.615 30.300 -0.231 0.000 0.845 121 R HN 0.231 nan 8.270 nan 0.000 0.430 122 F N 1.282 121.188 119.950 -0.074 0.000 2.115 122 F HA -0.321 4.206 4.527 -0.000 0.000 0.300 122 F C 2.722 178.447 175.800 -0.124 0.000 1.092 122 F CA 1.890 59.847 58.000 -0.072 0.000 1.245 122 F CB -0.165 38.797 39.000 -0.062 0.000 0.995 122 F HN 0.231 nan 8.300 nan 0.000 0.481 123 Q N -0.612 119.147 119.800 -0.069 0.000 2.046 123 Q HA -0.194 4.145 4.340 -0.000 0.000 0.200 123 Q C 2.198 178.136 176.000 -0.103 0.000 0.975 123 Q CA 1.343 56.882 55.803 -0.440 0.000 0.836 123 Q CB -0.443 27.895 28.738 -0.667 0.000 0.896 123 Q HN 0.359 nan 8.270 nan 0.000 0.428 124 L N 1.404 122.598 121.223 -0.048 0.000 2.005 124 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 124 L C 1.920 178.768 176.870 -0.037 0.000 1.072 124 L CA 1.836 56.625 54.840 -0.085 0.000 0.744 124 L CB -0.452 41.385 42.059 -0.370 0.000 0.895 124 L HN 0.143 nan 8.230 nan 0.000 0.433 125 E N -1.136 119.039 120.200 -0.041 0.000 2.118 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 125 E C 1.908 178.543 176.600 0.058 0.000 0.992 125 E CA 1.809 58.200 56.400 -0.015 0.000 0.804 125 E CB -0.191 29.482 29.700 -0.046 0.000 0.741 125 E HN 0.563 nan 8.360 nan 0.000 0.458 126 T N 0.477 115.110 114.554 0.130 0.000 2.777 126 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 126 T C 2.143 176.955 174.700 0.186 0.000 1.040 126 T CA 1.180 63.400 62.100 0.199 0.000 1.141 126 T CB -0.144 68.935 68.868 0.353 0.000 0.868 126 T HN 0.055 nan 8.240 nan 0.000 0.444 127 S N 1.561 117.393 115.700 0.220 0.000 2.374 127 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 127 S C 2.017 176.678 174.600 0.101 0.000 1.037 127 S CA 1.025 59.334 58.200 0.181 0.000 1.024 127 S CB -0.549 62.770 63.200 0.197 0.000 0.861 127 S HN 0.356 nan 8.310 nan 0.000 0.456 128 L N 1.384 122.646 121.223 0.066 0.000 1.994 128 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 128 L C 3.072 179.967 176.870 0.041 0.000 1.071 128 L CA 1.775 56.638 54.840 0.038 0.000 0.745 128 L CB -0.942 41.120 42.059 0.006 0.000 0.892 128 L HN 0.392 nan 8.230 nan 0.000 0.431 129 K N 0.522 120.950 120.400 0.046 0.000 2.152 129 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 129 K C 2.100 178.726 176.600 0.043 0.000 1.048 129 K CA 1.687 57.999 56.287 0.042 0.000 0.933 129 K CB -0.785 31.745 32.500 0.050 0.000 0.721 129 K HN 0.380 nan 8.250 nan 0.000 0.447 130 R N -0.483 120.049 120.500 0.054 0.000 2.062 130 R HA 0.167 4.507 4.340 -0.000 0.000 0.229 130 R C 2.420 178.745 176.300 0.040 0.000 1.128 130 R CA 1.281 57.407 56.100 0.044 0.000 0.960 130 R CB -0.377 29.952 30.300 0.048 0.000 0.855 130 R HN 0.356 nan 8.270 nan 0.000 0.432 131 L N 1.176 122.428 121.223 0.048 0.000 2.551 131 L HA -0.060 4.280 4.340 -0.000 0.000 0.228 131 L C 0.267 177.159 176.870 0.037 0.000 1.153 131 L CA 0.507 55.375 54.840 0.046 0.000 0.851 131 L CB -0.349 41.743 42.059 0.056 0.000 0.959 131 L HN 0.294 nan 8.230 nan 0.000 0.451 132 Q N -0.385 119.434 119.800 0.032 0.000 2.463 132 Q HA -0.234 4.106 4.340 -0.000 0.000 0.299 132 Q C -0.348 175.666 176.000 0.023 0.000 1.353 132 Q CA 0.643 56.461 55.803 0.025 0.000 0.828 132 Q CB -1.865 26.887 28.738 0.023 0.000 1.157 132 Q HN 0.704 nan 8.270 nan 0.000 0.436 133 C N -3.698 115.615 119.300 0.023 0.000 3.090 133 C HA 0.733 5.193 4.460 -0.000 0.000 0.305 133 C C -1.687 173.308 174.990 0.009 0.000 1.292 133 C CA -1.254 57.775 59.018 0.019 0.000 1.482 133 C CB 1.774 29.532 27.740 0.029 0.000 1.897 133 C HN 0.200 nan 8.230 nan 0.000 0.469 134 P HA 0.098 nan 4.420 nan 0.000 0.226 134 P C -0.036 177.251 177.300 -0.021 0.000 1.161 134 P CA 0.962 64.052 63.100 -0.015 0.000 0.804 134 P CB 0.234 31.922 31.700 -0.021 0.000 0.829 135 R N -0.741 119.758 120.500 -0.003 0.000 2.663 135 R HA 0.522 4.862 4.340 -0.000 0.000 0.267 135 R C -1.169 175.158 176.300 0.045 0.000 1.038 135 R CA -0.953 55.151 56.100 0.008 0.000 0.886 135 R CB 1.371 31.665 30.300 -0.010 0.000 1.249 135 R HN -0.178 nan 8.270 nan 0.000 0.463 136 V N -0.641 119.320 119.914 0.078 0.000 2.837 136 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 136 V C 0.175 176.354 176.094 0.142 0.000 1.059 136 V CA -0.478 61.886 62.300 0.107 0.000 1.004 136 V CB 1.845 33.739 31.823 0.119 0.000 1.045 136 V HN 0.916 nan 8.190 nan 0.000 0.465 137 D N 0.753 121.227 120.400 0.124 0.000 2.249 137 D HA 0.151 4.791 4.640 -0.000 0.000 0.205 137 D C 0.011 176.383 176.300 0.119 0.000 0.962 137 D CA 1.133 55.206 54.000 0.121 0.000 0.860 137 D CB 0.873 41.738 40.800 0.107 0.000 0.955 137 D HN 0.398 nan 8.370 nan 0.000 0.505 138 L N 0.045 121.320 121.223 0.086 0.000 2.455 138 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 138 L C -2.017 174.813 176.870 -0.068 0.000 0.968 138 L CA -0.892 53.918 54.840 -0.051 0.000 0.827 138 L CB 2.340 44.303 42.059 -0.159 0.000 1.317 138 L HN -0.255 nan 8.230 nan 0.000 0.407 139 F N 4.968 124.637 119.950 -0.467 0.000 2.500 139 F HA 0.572 5.099 4.527 -0.000 0.000 0.349 139 F C -1.498 173.969 175.800 -0.556 0.000 1.127 139 F CA -0.637 57.048 58.000 -0.526 0.000 0.998 139 F CB 0.817 39.272 39.000 -0.908 0.000 1.237 139 F HN 0.416 nan 8.300 nan 0.000 0.439 140 Y N 5.099 124.964 120.300 -0.726 0.000 2.320 140 Y HA 0.476 5.026 4.550 -0.000 0.000 0.324 140 Y C 0.048 175.437 175.900 -0.852 0.000 1.190 140 Y CA -0.791 56.902 58.100 -0.678 0.000 1.215 140 Y CB 1.114 39.283 38.460 -0.486 0.000 1.221 140 Y HN 0.340 nan 8.280 nan 0.000 0.486 141 L N 3.301 124.287 121.223 -0.396 0.000 2.283 141 L HA 0.165 4.505 4.340 -0.000 0.000 0.287 141 L C 1.149 178.004 176.870 -0.025 0.000 1.073 141 L CA -0.077 54.628 54.840 -0.225 0.000 0.822 141 L CB 0.342 42.327 42.059 -0.123 0.000 1.186 141 L HN 0.875 nan 8.230 nan 0.000 0.436 142 H N 3.742 122.715 119.070 -0.161 0.000 2.387 142 H HA 0.053 4.609 4.556 -0.000 0.000 0.299 142 H C 0.251 175.490 175.328 -0.150 0.000 1.090 142 H CA 1.217 57.152 56.048 -0.187 0.000 1.332 142 H CB 0.399 30.039 29.762 -0.204 0.000 1.386 142 H HN 0.495 nan 8.280 nan 0.000 0.516 143 M N -1.113 118.498 119.600 0.019 0.000 2.578 143 M HA 0.291 4.771 4.480 -0.000 0.000 0.276 143 M C -2.630 173.409 176.300 -0.436 0.000 1.245 143 M CA -2.080 53.097 55.300 -0.205 0.000 0.871 143 M CB 2.849 35.308 32.600 -0.234 0.000 1.722 143 M HN -0.200 nan 8.290 nan 0.000 0.473 144 P HA 0.042 nan 4.420 nan 0.000 0.268 144 P C -1.177 175.740 177.300 -0.638 0.000 1.204 144 P CA 0.176 62.666 63.100 -1.016 0.000 0.768 144 P CB 0.347 31.308 31.700 -1.232 0.000 0.842 145 D N 1.771 121.929 120.400 -0.404 0.000 2.499 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.225 145 D C 0.726 176.913 176.300 -0.190 0.000 1.124 145 D CA -0.275 53.576 54.000 -0.247 0.000 0.938 145 D CB -0.213 40.519 40.800 -0.113 0.000 1.014 145 D HN 0.329 nan 8.370 nan 0.000 0.517 146 H N 0.958 119.989 119.070 -0.065 0.000 2.560 146 H HA -0.061 4.495 4.556 -0.000 0.000 0.283 146 H C 1.530 176.854 175.328 -0.008 0.000 1.028 146 H CA 1.028 57.057 56.048 -0.031 0.000 1.221 146 H CB 0.134 29.879 29.762 -0.028 0.000 1.363 146 H HN 0.361 nan 8.280 nan 0.000 0.594 147 S N -0.802 114.941 115.700 0.071 0.000 2.540 147 S HA 0.089 4.559 4.470 -0.000 0.000 0.218 147 S C 0.638 175.259 174.600 0.035 0.000 0.977 147 S CA -0.423 57.807 58.200 0.050 0.000 0.918 147 S CB 0.412 63.628 63.200 0.028 0.000 0.806 147 S HN 0.029 nan 8.310 nan 0.000 0.496 148 T N 4.391 118.962 114.554 0.028 0.000 2.840 148 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 148 T C -3.059 171.665 174.700 0.039 0.000 0.991 148 T CA -1.311 60.804 62.100 0.025 0.000 0.964 148 T CB 1.641 70.514 68.868 0.008 0.000 0.954 148 T HN 0.010 nan 8.240 nan 0.000 0.438 149 P HA 0.039 nan 4.420 nan 0.000 0.262 149 P C 1.080 178.417 177.300 0.062 0.000 1.182 149 P CA -0.138 63.000 63.100 0.064 0.000 0.761 149 P CB 0.629 32.367 31.700 0.065 0.000 0.795 150 V N 3.592 123.552 119.914 0.076 0.000 2.594 150 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 150 V C 1.936 178.076 176.094 0.077 0.000 1.069 150 V CA 1.819 64.162 62.300 0.072 0.000 1.082 150 V CB -0.716 31.157 31.823 0.083 0.000 0.680 150 V HN 0.560 nan 8.190 nan 0.000 0.469 151 E N -0.224 120.045 120.200 0.114 0.000 2.049 151 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 151 E C 2.160 178.791 176.600 0.052 0.000 1.007 151 E CA 2.009 58.514 56.400 0.175 0.000 0.809 151 E CB -0.145 29.674 29.700 0.198 0.000 0.749 151 E HN 0.730 nan 8.360 nan 0.000 0.450 152 E N -0.263 119.953 120.200 0.027 0.000 2.070 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 152 E C 2.173 178.722 176.600 -0.085 0.000 1.004 152 E CA 1.747 58.132 56.400 -0.025 0.000 0.805 152 E CB -0.108 29.594 29.700 0.002 0.000 0.744 152 E HN 0.222 nan 8.360 nan 0.000 0.451 153 T N 1.596 116.117 114.554 -0.055 0.000 2.674 153 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 153 T C 2.017 176.644 174.700 -0.122 0.000 1.039 153 T CA 0.993 63.056 62.100 -0.061 0.000 1.150 153 T CB -0.291 68.562 68.868 -0.026 0.000 0.864 153 T HN 0.076 nan 8.240 nan 0.000 0.427 154 L N 0.449 121.576 121.223 -0.159 0.000 2.017 154 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 154 L C 2.885 179.389 176.870 -0.611 0.000 1.073 154 L CA 1.377 56.078 54.840 -0.232 0.000 0.745 154 L CB -0.532 41.509 42.059 -0.030 0.000 0.894 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 R N 0.352 120.233 120.500 -1.033 0.000 2.103 155 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 155 R C 2.278 178.290 176.300 -0.480 0.000 1.142 155 R CA 1.658 57.060 56.100 -1.163 0.000 0.960 155 R CB -0.257 29.605 30.300 -0.729 0.000 0.858 155 R HN 0.377 nan 8.270 nan 0.000 0.439 156 A N 0.051 122.706 122.820 -0.274 0.000 1.930 156 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 156 A C 2.449 180.011 177.584 -0.037 0.000 1.175 156 A CA 1.436 53.401 52.037 -0.121 0.000 0.627 156 A CB -0.749 18.209 19.000 -0.071 0.000 0.815 156 A HN 0.589 nan 8.150 nan 0.000 0.443 157 C N -1.759 117.538 119.300 -0.005 0.000 2.429 157 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 157 C C 2.599 177.735 174.990 0.243 0.000 1.262 157 C CA 1.255 60.391 59.018 0.197 0.000 1.733 157 C CB -1.468 26.375 27.740 0.173 0.000 2.010 157 C HN 0.819 nan 8.230 nan 0.000 0.483 158 H N 0.764 119.793 119.070 -0.067 0.000 2.290 158 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 158 H C 2.282 177.587 175.328 -0.037 0.000 1.087 158 H CA 2.292 58.304 56.048 -0.059 0.000 1.291 158 H CB -0.455 29.144 29.762 -0.272 0.000 1.369 158 H HN 0.479 nan 8.280 nan 0.000 0.492 159 Q N -0.345 119.397 119.800 -0.096 0.000 2.181 159 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 159 Q C 2.298 178.207 176.000 -0.150 0.000 0.980 159 Q CA 1.595 57.316 55.803 -0.137 0.000 0.862 159 Q CB -0.047 28.639 28.738 -0.087 0.000 0.905 159 Q HN 0.529 nan 8.270 nan 0.000 0.429 160 L N -1.142 120.034 121.223 -0.079 0.000 2.156 160 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 160 L C 2.344 179.058 176.870 -0.259 0.000 1.095 160 L CA 1.100 55.891 54.840 -0.082 0.000 0.770 160 L CB -0.371 41.731 42.059 0.072 0.000 0.914 160 L HN 0.344 nan 8.230 nan 0.000 0.439 161 H N -0.128 118.637 119.070 -0.509 0.000 2.357 161 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 161 H C 2.270 177.279 175.328 -0.532 0.000 1.082 161 H CA 1.372 56.890 56.048 -0.883 0.000 1.342 161 H CB 0.195 29.470 29.762 -0.811 0.000 1.389 161 H HN 0.160 nan 8.280 nan 0.000 0.511 162 Q N 0.447 119.945 119.800 -0.504 0.000 2.181 162 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 162 Q C 1.521 177.310 176.000 -0.351 0.000 0.980 162 Q CA 1.610 57.150 55.803 -0.438 0.000 0.862 162 Q CB -0.039 28.492 28.738 -0.345 0.000 0.905 162 Q HN 0.742 nan 8.270 nan 0.000 0.429 163 E N -0.799 119.213 120.200 -0.314 0.000 2.489 163 E HA 0.144 4.494 4.350 -0.000 0.000 0.193 163 E C 0.639 177.086 176.600 -0.255 0.000 1.057 163 E CA 0.268 56.526 56.400 -0.238 0.000 0.866 163 E CB 0.285 29.875 29.700 -0.182 0.000 0.916 163 E HN 0.457 nan 8.360 nan 0.000 0.500 164 G N 2.171 110.751 108.800 -0.367 0.000 2.176 164 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 164 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 164 G C 0.871 175.627 174.900 -0.240 0.000 1.024 164 G CA 0.401 45.299 45.100 -0.338 0.000 0.755 164 G HN 0.143 nan 8.290 nan 0.000 0.507 165 K N -1.034 119.222 120.400 -0.239 0.000 2.296 165 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 165 K C 0.852 177.458 176.600 0.010 0.000 1.048 165 K CA 1.329 57.548 56.287 -0.114 0.000 0.966 165 K CB 0.091 32.529 32.500 -0.103 0.000 0.754 165 K HN 0.939 nan 8.250 nan 0.000 0.466 166 F N -4.346 115.543 119.950 -0.102 0.000 2.668 166 F HA 0.309 4.835 4.527 -0.000 0.000 0.309 166 F C 0.539 176.398 175.800 0.099 0.000 1.117 166 F CA -1.214 56.773 58.000 -0.022 0.000 0.951 166 F CB 0.618 39.595 39.000 -0.039 0.000 1.323 166 F HN -0.381 nan 8.300 nan 0.000 0.451 167 V N -0.135 119.960 119.914 0.301 0.000 2.403 167 V HA 0.169 4.289 4.120 -0.000 0.000 0.239 167 V C 0.342 176.614 176.094 0.296 0.000 1.041 167 V CA 0.970 63.401 62.300 0.219 0.000 1.051 167 V CB -0.248 31.661 31.823 0.143 0.000 0.704 167 V HN 0.771 nan 8.190 nan 0.000 0.472 168 E N 0.042 120.442 120.200 0.334 0.000 2.212 168 E HA 0.480 4.829 4.350 -0.000 0.000 0.268 168 E C -1.460 175.226 176.600 0.143 0.000 0.902 168 E CA -0.749 55.761 56.400 0.184 0.000 0.779 168 E CB 2.499 32.214 29.700 0.025 0.000 1.172 168 E HN 0.115 nan 8.360 nan 0.000 0.409 169 L N 1.711 122.965 121.223 0.052 0.000 2.357 169 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 169 L C -0.142 176.529 176.870 -0.332 0.000 1.080 169 L CA 0.199 54.939 54.840 -0.167 0.000 0.803 169 L CB 1.394 43.435 42.059 -0.029 0.000 1.174 169 L HN 0.574 nan 8.230 nan 0.000 0.443 170 G N 4.456 112.947 108.800 -0.515 0.000 2.605 170 G HA2 0.678 4.638 3.960 -0.000 0.000 0.296 170 G HA3 0.678 4.638 3.960 -0.000 0.000 0.296 170 G C -1.781 172.925 174.900 -0.323 0.000 1.304 170 G CA -0.715 44.051 45.100 -0.556 0.000 0.941 170 G HN 0.651 nan 8.290 nan 0.000 0.475 171 L N 0.116 121.225 121.223 -0.190 0.000 2.354 171 L HA 0.809 5.148 4.340 -0.000 0.000 0.264 171 L C -0.170 176.501 176.870 -0.332 0.000 1.008 171 L CA -0.989 53.696 54.840 -0.258 0.000 0.819 171 L CB 2.454 44.291 42.059 -0.370 0.000 1.339 171 L HN 0.580 nan 8.230 nan 0.000 0.420 172 S N 0.970 116.537 115.700 -0.222 0.000 2.546 172 S HA 0.392 4.862 4.470 -0.000 0.000 0.272 172 S C -0.313 174.287 174.600 0.000 0.000 1.140 172 S CA -0.535 57.447 58.200 -0.363 0.000 0.920 172 S CB 0.937 63.910 63.200 -0.378 0.000 1.083 172 S HN 0.795 nan 8.310 nan 0.000 0.476 173 N N 1.120 119.881 118.700 0.101 0.000 2.741 173 N HA -0.179 4.560 4.740 -0.000 0.000 0.251 173 N C -1.043 174.618 175.510 0.252 0.000 1.112 173 N CA 1.095 54.319 53.050 0.291 0.000 0.750 173 N CB -1.680 36.884 38.487 0.128 0.000 1.119 173 N HN 0.668 nan 8.380 nan 0.000 0.561 174 Y N 0.693 121.146 120.300 0.254 0.000 2.301 174 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 174 Y C 1.212 177.244 175.900 0.220 0.000 1.203 174 Y CA -0.296 57.896 58.100 0.153 0.000 1.255 174 Y CB 0.904 39.410 38.460 0.077 0.000 1.232 174 Y HN 0.146 nan 8.280 nan 0.000 0.501 175 A N 1.844 124.623 122.820 -0.067 0.000 2.425 175 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 175 A C 1.361 178.869 177.584 -0.127 0.000 1.077 175 A CA 0.149 51.955 52.037 -0.384 0.000 0.781 175 A CB -0.061 18.335 19.000 -1.007 0.000 1.020 175 A HN 1.048 nan 8.150 nan 0.000 0.494 176 A N 2.062 124.950 122.820 0.114 0.000 1.903 176 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 176 A C 1.905 179.532 177.584 0.071 0.000 1.191 176 A CA 2.139 54.247 52.037 0.117 0.000 0.638 176 A CB -0.998 18.113 19.000 0.184 0.000 0.823 176 A HN 1.297 nan 8.150 nan 0.000 0.451 177 W N -0.002 121.310 121.300 0.019 0.000 2.425 177 W HA -0.054 4.606 4.660 -0.000 0.000 0.277 177 W C 1.257 177.787 176.519 0.019 0.000 1.231 177 W CA 1.006 58.356 57.345 0.008 0.000 1.248 177 W CB -0.884 28.567 29.460 -0.015 0.000 1.117 177 W HN 0.490 nan 8.180 nan 0.000 0.568 178 E N 1.199 121.021 120.200 -0.629 0.000 2.106 178 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 178 E C 2.410 178.910 176.600 -0.167 0.000 0.984 178 E CA 1.593 57.716 56.400 -0.462 0.000 0.806 178 E CB -0.201 29.209 29.700 -0.483 0.000 0.750 178 E HN 0.094 nan 8.360 nan 0.000 0.458 179 V N 1.579 121.416 119.914 -0.128 0.000 2.295 179 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 179 V C 2.404 178.314 176.094 -0.306 0.000 1.049 179 V CA 1.808 64.011 62.300 -0.163 0.000 1.024 179 V CB -0.809 30.975 31.823 -0.066 0.000 0.648 179 V HN 0.301 nan 8.190 nan 0.000 0.447 180 A N -0.185 122.489 122.820 -0.244 0.000 1.883 180 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 180 A C 2.298 179.736 177.584 -0.243 0.000 1.186 180 A CA 2.273 54.099 52.037 -0.353 0.000 0.624 180 A CB -0.588 18.449 19.000 0.061 0.000 0.822 180 A HN 0.649 nan 8.150 nan 0.000 0.444 181 E N -0.277 119.885 120.200 -0.062 0.000 2.038 181 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 181 E C 1.918 178.481 176.600 -0.062 0.000 1.000 181 E CA 1.479 57.879 56.400 0.000 0.000 0.803 181 E CB -0.258 29.492 29.700 0.082 0.000 0.750 181 E HN 0.656 nan 8.360 nan 0.000 0.448 182 I N 0.590 121.091 120.570 -0.116 0.000 2.163 182 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 182 I C 2.625 178.670 176.117 -0.120 0.000 1.085 182 I CA 1.017 62.253 61.300 -0.107 0.000 1.347 182 I CB -0.275 37.617 38.000 -0.180 0.000 1.044 182 I HN 0.372 nan 8.210 nan 0.000 0.408 183 C N 0.104 119.249 119.300 -0.258 0.000 2.429 183 C HA -0.141 4.318 4.460 -0.000 0.000 0.277 183 C C 2.983 177.916 174.990 -0.095 0.000 1.262 183 C CA 1.462 60.335 59.018 -0.242 0.000 1.733 183 C CB -1.205 26.192 27.740 -0.571 0.000 2.010 183 C HN 0.519 nan 8.230 nan 0.000 0.483 184 T N 1.400 115.904 114.554 -0.084 0.000 2.867 184 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 184 T C 1.708 176.395 174.700 -0.022 0.000 1.057 184 T CA 1.041 63.160 62.100 0.033 0.000 1.136 184 T CB -0.249 68.666 68.868 0.078 0.000 0.874 184 T HN 0.468 nan 8.240 nan 0.000 0.466 185 L N 0.342 121.543 121.223 -0.036 0.000 2.093 185 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 185 L C 2.771 179.539 176.870 -0.171 0.000 1.085 185 L CA 0.872 55.669 54.840 -0.072 0.000 0.755 185 L CB -0.535 41.539 42.059 0.025 0.000 0.904 185 L HN 0.391 nan 8.230 nan 0.000 0.435 186 C N -0.932 118.333 119.300 -0.059 0.000 2.453 186 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 186 C C 3.042 177.940 174.990 -0.152 0.000 1.262 186 C CA 0.496 59.483 59.018 -0.052 0.000 1.718 186 C CB -0.610 27.176 27.740 0.077 0.000 2.031 186 C HN 0.375 nan 8.230 nan 0.000 0.480 187 K N 1.424 121.776 120.400 -0.080 0.000 2.034 187 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 187 K C 2.324 178.838 176.600 -0.143 0.000 1.051 187 K CA 2.023 58.268 56.287 -0.070 0.000 0.931 187 K CB -1.155 31.343 32.500 -0.003 0.000 0.715 187 K HN 0.870 nan 8.250 nan 0.000 0.446 188 S N 0.395 115.994 115.700 -0.169 0.000 2.453 188 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 188 S C 1.478 175.882 174.600 -0.327 0.000 1.005 188 S CA 1.039 59.123 58.200 -0.193 0.000 0.949 188 S CB -0.212 62.903 63.200 -0.143 0.000 0.774 188 S HN 0.370 nan 8.310 nan 0.000 0.510 189 N N 1.183 119.545 118.700 -0.564 0.000 2.236 189 N HA 0.225 4.965 4.740 -0.000 0.000 0.196 189 N C 1.068 176.026 175.510 -0.921 0.000 1.114 189 N CA 0.670 53.154 53.050 -0.944 0.000 0.859 189 N CB 0.376 37.694 38.487 -1.948 0.000 0.982 189 N HN 0.627 nan 8.380 nan 0.000 0.493 190 G N 0.556 109.041 108.800 -0.525 0.000 2.249 190 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.273 190 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.273 190 G C -0.347 174.383 174.900 -0.283 0.000 1.036 190 G CA 0.008 44.929 45.100 -0.299 0.000 0.824 190 G HN 0.189 nan 8.290 nan 0.000 0.504 191 W N -0.852 120.266 121.300 -0.303 0.000 2.332 191 W HA 0.672 5.332 4.660 -0.000 0.000 0.351 191 W C 0.985 177.440 176.519 -0.107 0.000 1.195 191 W CA -2.578 54.510 57.345 -0.429 0.000 1.334 191 W CB 0.243 29.535 29.460 -0.281 0.000 1.206 191 W HN 0.196 nan 8.180 nan 0.000 0.637 192 I N 2.454 123.218 120.570 0.323 0.000 2.683 192 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 192 I C -0.308 175.867 176.117 0.097 0.000 1.175 192 I CA -0.109 61.267 61.300 0.127 0.000 1.429 192 I CB 0.261 38.224 38.000 -0.062 0.000 1.371 192 I HN 0.043 nan 8.210 nan 0.000 0.569 193 L N 10.056 131.302 121.223 0.038 0.000 2.350 193 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 193 L C -1.968 174.890 176.870 -0.020 0.000 1.099 193 L CA -1.424 53.425 54.840 0.015 0.000 0.808 193 L CB 0.259 42.328 42.059 0.016 0.000 1.149 193 L HN 0.505 nan 8.230 nan 0.000 0.442 194 P HA 0.125 nan 4.420 nan 0.000 0.271 194 P C -0.064 177.190 177.300 -0.075 0.000 1.216 194 P CA -0.188 62.852 63.100 -0.099 0.000 0.776 194 P CB 0.746 32.358 31.700 -0.148 0.000 0.881 195 T N -1.603 112.891 114.554 -0.100 0.000 3.004 195 T HA 0.258 4.608 4.350 -0.000 0.000 0.266 195 T C 0.292 174.923 174.700 -0.115 0.000 0.986 195 T CA -0.079 61.975 62.100 -0.076 0.000 0.902 195 T CB 0.014 68.848 68.868 -0.057 0.000 1.118 195 T HN 0.177 nan 8.240 nan 0.000 0.522 196 V N 1.511 121.311 119.914 -0.189 0.000 2.638 196 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 196 V C -1.675 174.336 176.094 -0.138 0.000 1.052 196 V CA -1.374 60.765 62.300 -0.269 0.000 0.885 196 V CB 2.000 33.505 31.823 -0.529 0.000 0.999 196 V HN 0.445 nan 8.190 nan 0.000 0.424 197 Y N 3.338 123.527 120.300 -0.184 0.000 2.352 197 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 197 Y C 0.034 175.795 175.900 -0.231 0.000 0.992 197 Y CA -0.287 57.755 58.100 -0.096 0.000 1.100 197 Y CB 1.796 40.249 38.460 -0.013 0.000 1.192 197 Y HN 0.695 nan 8.280 nan 0.000 0.458 198 Q N 4.640 124.193 119.800 -0.411 0.000 2.347 198 Q HA 0.637 4.977 4.340 -0.000 0.000 0.262 198 Q C -1.061 174.849 176.000 -0.150 0.000 0.980 198 Q CA -0.658 54.961 55.803 -0.307 0.000 0.867 198 Q CB 1.231 29.711 28.738 -0.429 0.000 1.242 198 Q HN 0.957 nan 8.270 nan 0.000 0.453 199 G N 2.935 111.670 108.800 -0.108 0.000 2.619 199 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 199 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 199 G C -1.261 173.451 174.900 -0.312 0.000 1.334 199 G CA -0.915 44.352 45.100 0.279 0.000 0.934 199 G HN 0.674 nan 8.290 nan 0.000 0.476 200 M N 1.986 121.275 119.600 -0.517 0.000 2.292 200 M HA 0.413 4.893 4.480 -0.000 0.000 0.342 200 M C -1.699 174.616 176.300 0.024 0.000 1.538 200 M CA -0.219 54.631 55.300 -0.750 0.000 1.163 200 M CB 0.098 32.552 32.600 -0.242 0.000 1.823 200 M HN 0.505 nan 8.290 nan 0.000 0.462 201 Y N 5.890 126.132 120.300 -0.097 0.000 2.401 201 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 201 Y C -1.480 174.428 175.900 0.014 0.000 1.071 201 Y CA -1.343 56.779 58.100 0.035 0.000 1.049 201 Y CB 1.215 39.806 38.460 0.218 0.000 1.239 201 Y HN 0.891 nan 8.280 nan 0.000 0.437 202 N N 1.925 120.514 118.700 -0.184 0.000 3.020 202 N HA 0.547 5.287 4.740 -0.000 0.000 0.248 202 N C -0.095 174.987 175.510 -0.713 0.000 1.480 202 N CA -0.302 52.521 53.050 -0.379 0.000 0.874 202 N CB 0.580 38.939 38.487 -0.213 0.000 1.433 202 N HN 0.455 nan 8.380 nan 0.000 0.530 203 A N -0.320 121.889 122.820 -1.019 0.000 1.986 203 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 203 A C 1.932 178.954 177.584 -0.937 0.000 1.171 203 A CA 2.854 53.818 52.037 -1.788 0.000 0.640 203 A CB -1.313 16.558 19.000 -1.881 0.000 0.811 203 A HN 1.262 nan 8.150 nan 0.000 0.451 204 I N -1.721 118.592 120.570 -0.429 0.000 3.941 204 I HA 0.430 4.600 4.170 -0.000 0.000 0.335 204 I C 0.646 176.844 176.117 0.134 0.000 1.402 204 I CA 0.903 62.163 61.300 -0.067 0.000 1.112 204 I CB -0.748 37.238 38.000 -0.023 0.000 1.043 204 I HN 0.123 nan 8.210 nan 0.000 0.395 205 T N 0.869 115.370 114.554 -0.089 0.000 3.089 205 T HA 0.474 4.824 4.350 -0.000 0.000 0.340 205 T C 0.298 174.893 174.700 -0.176 0.000 1.008 205 T CA -0.353 61.780 62.100 0.055 0.000 1.096 205 T CB 0.390 69.417 68.868 0.265 0.000 1.024 205 T HN 0.572 nan 8.240 nan 0.000 0.477 206 R N 1.286 121.399 120.500 -0.646 0.000 2.690 206 R HA 0.226 4.566 4.340 -0.000 0.000 0.419 206 R C 1.562 177.663 176.300 -0.332 0.000 1.090 206 R CA -0.295 55.440 56.100 -0.609 0.000 1.064 206 R CB 0.572 30.125 30.300 -1.245 0.000 1.391 206 R HN 0.486 nan 8.270 nan 0.000 0.586 207 Q N 1.323 121.118 119.800 -0.008 0.000 2.167 207 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 207 Q C 1.965 177.943 176.000 -0.036 0.000 0.970 207 Q CA 1.793 57.702 55.803 0.176 0.000 0.855 207 Q CB 0.254 29.225 28.738 0.388 0.000 0.911 207 Q HN 0.344 nan 8.270 nan 0.000 0.438 208 V N -1.526 118.204 119.914 -0.307 0.000 2.469 208 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 208 V C 1.669 177.364 176.094 -0.664 0.000 1.064 208 V CA 2.088 63.993 62.300 -0.658 0.000 1.066 208 V CB -0.828 30.587 31.823 -0.681 0.000 0.667 208 V HN 0.303 nan 8.190 nan 0.000 0.461 209 E N 0.787 120.514 120.200 -0.789 0.000 2.097 209 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 209 E C 2.330 178.749 176.600 -0.302 0.000 1.000 209 E CA 2.076 58.028 56.400 -0.747 0.000 0.804 209 E CB -0.457 28.919 29.700 -0.540 0.000 0.740 209 E HN 0.753 nan 8.360 nan 0.000 0.454 210 T N 0.512 114.984 114.554 -0.136 0.000 2.737 210 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 210 T C 1.623 176.330 174.700 0.012 0.000 1.038 210 T CA 1.338 63.432 62.100 -0.009 0.000 1.144 210 T CB -0.047 68.868 68.868 0.078 0.000 0.866 210 T HN 0.207 nan 8.240 nan 0.000 0.434 211 E N -0.598 119.617 120.200 0.025 0.000 2.406 211 E HA 0.219 4.569 4.350 -0.000 0.000 0.204 211 E C 1.880 178.502 176.600 0.036 0.000 0.820 211 E CA -0.164 56.273 56.400 0.061 0.000 1.136 211 E CB -0.035 29.744 29.700 0.131 0.000 1.129 211 E HN 0.092 nan 8.360 nan 0.000 0.530 212 L N 0.927 122.122 121.223 -0.047 0.000 2.017 212 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 212 L C 1.928 178.779 176.870 -0.031 0.000 1.073 212 L CA 1.763 56.530 54.840 -0.122 0.000 0.745 212 L CB -0.460 41.333 42.059 -0.444 0.000 0.894 212 L HN 0.006 nan 8.230 nan 0.000 0.432 213 F N 0.153 119.915 119.950 -0.313 0.000 2.051 213 F HA -0.089 4.438 4.527 -0.000 0.000 0.296 213 F C -0.108 175.613 175.800 -0.132 0.000 1.122 213 F CA 1.427 59.268 58.000 -0.264 0.000 1.201 213 F CB -2.469 36.336 39.000 -0.324 0.000 0.978 213 F HN 0.149 nan 8.300 nan 0.000 0.472 214 P HA -0.232 nan 4.420 nan 0.000 0.218 214 P C 2.135 179.468 177.300 0.056 0.000 1.154 214 P CA 1.941 65.072 63.100 0.051 0.000 0.872 214 P CB -0.327 31.396 31.700 0.039 0.000 0.790 215 C N -1.223 118.121 119.300 0.074 0.000 2.432 215 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 215 C C 2.648 177.766 174.990 0.213 0.000 1.249 215 C CA 0.681 59.798 59.018 0.165 0.000 1.725 215 C CB -1.822 26.009 27.740 0.151 0.000 2.028 215 C HN 0.078 nan 8.230 nan 0.000 0.477 216 L N 0.643 121.895 121.223 0.050 0.000 2.042 216 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 216 L C 3.036 179.897 176.870 -0.015 0.000 1.076 216 L CA 1.477 56.317 54.840 0.001 0.000 0.749 216 L CB -0.728 41.231 42.059 -0.168 0.000 0.893 216 L HN 0.321 nan 8.230 nan 0.000 0.432 217 R N -1.006 119.449 120.500 -0.074 0.000 2.120 217 R HA -0.163 4.176 4.340 -0.000 0.000 0.234 217 R C 2.163 178.408 176.300 -0.092 0.000 1.123 217 R CA 1.138 57.151 56.100 -0.146 0.000 0.975 217 R CB -0.985 29.222 30.300 -0.155 0.000 0.866 217 R HN 0.540 nan 8.270 nan 0.000 0.446 218 H N -0.295 118.700 119.070 -0.125 0.000 2.357 218 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 218 H C 0.952 176.082 175.328 -0.330 0.000 1.082 218 H CA 1.364 57.267 56.048 -0.242 0.000 1.342 218 H CB 0.070 29.645 29.762 -0.313 0.000 1.389 218 H HN 0.084 nan 8.280 nan 0.000 0.511 219 F N -0.200 119.742 119.950 -0.012 0.000 2.765 219 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 219 F C 1.776 177.525 175.800 -0.084 0.000 1.111 219 F CA 0.715 58.683 58.000 -0.052 0.000 1.359 219 F CB 0.515 39.532 39.000 0.027 0.000 1.097 219 F HN 0.341 nan 8.300 nan 0.000 0.577 220 G N 1.015 109.827 108.800 0.019 0.000 2.160 220 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 220 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 220 G C -0.202 174.694 174.900 -0.007 0.000 1.022 220 G CA -0.380 44.700 45.100 -0.033 0.000 0.741 220 G HN 0.157 nan 8.290 nan 0.000 0.508 221 L N 0.565 121.795 121.223 0.011 0.000 2.350 221 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 221 L C 1.289 178.150 176.870 -0.016 0.000 1.099 221 L CA -0.663 54.177 54.840 0.001 0.000 0.808 221 L CB 0.974 43.051 42.059 0.031 0.000 1.149 221 L HN 0.462 nan 8.230 nan 0.000 0.442 222 R N 1.818 122.315 120.500 -0.005 0.000 2.486 222 R HA 0.530 4.870 4.340 -0.000 0.000 0.286 222 R C -1.104 175.239 176.300 0.071 0.000 0.999 222 R CA -0.550 55.581 56.100 0.051 0.000 0.993 222 R CB 0.934 31.300 30.300 0.109 0.000 1.084 222 R HN 0.400 nan 8.270 nan 0.000 0.487 223 F N 2.630 122.580 119.950 -0.000 0.000 2.427 223 F HA 0.385 4.912 4.527 -0.000 0.000 0.346 223 F C -1.319 174.690 175.800 0.349 0.000 1.120 223 F CA -0.920 57.108 58.000 0.047 0.000 1.033 223 F CB 1.040 39.876 39.000 -0.273 0.000 1.126 223 F HN 0.394 nan 8.300 nan 0.000 0.462 224 Y N 4.780 124.860 120.300 -0.365 0.000 2.331 224 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 224 Y C 0.226 175.925 175.900 -0.335 0.000 0.976 224 Y CA -1.879 56.118 58.100 -0.171 0.000 1.137 224 Y CB 1.135 39.568 38.460 -0.044 0.000 1.172 224 Y HN 0.715 nan 8.280 nan 0.000 0.478 225 A N 5.522 128.447 122.820 0.175 0.000 2.328 225 A HA 0.647 4.967 4.320 -0.000 0.000 0.284 225 A C -0.671 177.035 177.584 0.204 0.000 1.160 225 A CA -0.317 51.889 52.037 0.281 0.000 0.818 225 A CB -0.355 18.912 19.000 0.445 0.000 1.087 225 A HN 0.611 nan 8.150 nan 0.000 0.504 226 F N 0.470 120.513 119.950 0.155 0.000 2.594 226 F HA 0.613 5.140 4.527 -0.000 0.000 0.335 226 F C 0.380 176.287 175.800 0.178 0.000 1.058 226 F CA -1.365 56.704 58.000 0.115 0.000 0.981 226 F CB 0.668 39.702 39.000 0.057 0.000 1.289 226 F HN 0.723 nan 8.300 nan 0.000 0.490 227 N N 0.280 119.247 118.700 0.445 0.000 2.735 227 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 227 N C -2.144 173.437 175.510 0.118 0.000 1.083 227 N CA 0.432 53.671 53.050 0.314 0.000 0.703 227 N CB -0.841 37.905 38.487 0.432 0.000 1.005 227 N HN 0.579 nan 8.380 nan 0.000 0.550 228 P HA -0.130 nan 4.420 nan 0.000 0.222 228 P C 0.852 178.139 177.300 -0.022 0.000 1.147 228 P CA 1.108 64.217 63.100 0.016 0.000 0.790 228 P CB 0.215 31.933 31.700 0.030 0.000 0.780 229 L N -1.253 119.974 121.223 0.007 0.000 2.818 229 L HA 0.426 4.765 4.340 -0.000 0.000 0.243 229 L C 0.703 177.533 176.870 -0.066 0.000 1.185 229 L CA -0.325 54.508 54.840 -0.011 0.000 0.988 229 L CB -0.510 41.576 42.059 0.044 0.000 1.292 229 L HN -0.137 nan 8.230 nan 0.000 0.519 230 A N 0.487 123.200 122.820 -0.178 0.000 2.560 230 A HA -0.141 4.179 4.320 -0.000 0.000 0.299 230 A C 1.470 178.988 177.584 -0.109 0.000 1.484 230 A CA 0.795 52.479 52.037 -0.589 0.000 0.749 230 A CB -1.871 16.559 19.000 -0.951 0.000 1.072 230 A HN 1.038 nan 8.150 nan 0.000 0.426 231 G N -2.051 106.841 108.800 0.154 0.000 2.155 231 G HA2 0.213 4.173 3.960 -0.000 0.000 0.257 231 G HA3 0.213 4.173 3.960 -0.000 0.000 0.257 231 G C 1.180 176.279 174.900 0.332 0.000 0.983 231 G CA 0.976 46.189 45.100 0.188 0.000 0.676 231 G HN 3.003 nan 8.290 nan 0.000 0.528 232 G N -1.650 107.313 108.800 0.272 0.000 2.213 232 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.226 232 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.226 232 G C 1.159 176.268 174.900 0.348 0.000 0.992 232 G CA 0.931 46.221 45.100 0.316 0.000 0.632 232 G HN 1.437 nan 8.290 nan 0.000 0.511 233 L N 0.781 122.170 121.223 0.276 0.000 2.079 233 L HA 0.221 4.561 4.340 -0.000 0.000 0.210 233 L C 2.552 179.405 176.870 -0.029 0.000 1.081 233 L CA 2.340 57.199 54.840 0.032 0.000 0.752 233 L CB -0.225 41.689 42.059 -0.242 0.000 0.896 233 L HN 0.407 nan 8.230 nan 0.000 0.433 234 L N -0.942 120.261 121.223 -0.033 0.000 2.610 234 L HA -0.070 4.270 4.340 -0.000 0.000 0.232 234 L C 2.162 179.041 176.870 0.015 0.000 1.149 234 L CA 0.916 55.739 54.840 -0.027 0.000 0.872 234 L CB -0.892 41.145 42.059 -0.037 0.000 0.992 234 L HN 0.460 nan 8.230 nan 0.000 0.447 235 T N -3.784 110.789 114.554 0.032 0.000 3.035 235 T HA 0.015 4.364 4.350 -0.000 0.000 0.268 235 T C 1.594 176.290 174.700 -0.007 0.000 1.109 235 T CA 0.659 62.769 62.100 0.017 0.000 1.119 235 T CB -0.021 68.854 68.868 0.011 0.000 0.900 235 T HN 0.448 nan 8.240 nan 0.000 0.503 236 G N 2.415 111.213 108.800 -0.004 0.000 2.143 236 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 236 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 236 G C 0.685 175.580 174.900 -0.009 0.000 0.991 236 G CA 0.588 45.690 45.100 0.003 0.000 0.689 236 G HN 0.806 nan 8.290 nan 0.000 0.522 237 K N -0.930 119.409 120.400 -0.102 0.000 2.400 237 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 237 K C 0.429 176.908 176.600 -0.202 0.000 1.033 237 K CA 0.156 56.319 56.287 -0.206 0.000 1.021 237 K CB 0.229 32.524 32.500 -0.340 0.000 0.808 237 K HN 0.378 nan 8.250 nan 0.000 0.505 238 Y N 1.441 121.822 120.300 0.134 0.000 2.453 238 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 238 Y C 0.511 176.529 175.900 0.195 0.000 1.186 238 Y CA -0.723 57.499 58.100 0.203 0.000 1.200 238 Y CB 1.238 39.840 38.460 0.238 0.000 1.247 238 Y HN -0.021 nan 8.280 nan 0.000 0.482 239 K N 0.317 120.840 120.400 0.206 0.000 2.371 239 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 239 K C -0.085 176.187 176.600 -0.546 0.000 0.934 239 K CA -0.876 55.321 56.287 -0.152 0.000 0.798 239 K CB 0.457 32.934 32.500 -0.038 0.000 1.204 239 K HN 0.828 nan 8.250 nan 0.000 0.427 240 Y N 1.282 120.698 120.300 -1.474 0.000 2.181 240 Y HA -0.272 4.277 4.550 -0.000 0.000 0.284 240 Y C 1.993 177.834 175.900 -0.098 0.000 1.179 240 Y CA 3.275 60.661 58.100 -1.191 0.000 1.179 240 Y CB 0.107 38.044 38.460 -0.872 0.000 0.973 240 Y HN 0.683 nan 8.280 nan 0.000 0.519 241 E N -0.466 119.688 120.200 -0.077 0.000 2.516 241 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 241 E C 1.285 177.879 176.600 -0.010 0.000 1.069 241 E CA 0.824 57.209 56.400 -0.024 0.000 0.876 241 E CB -0.477 29.233 29.700 0.017 0.000 0.843 241 E HN 0.648 nan 8.360 nan 0.000 0.530 242 D N 0.892 121.348 120.400 0.093 0.000 2.269 242 D HA -0.128 4.511 4.640 -0.000 0.000 0.208 242 D C 2.106 178.335 176.300 -0.119 0.000 0.963 242 D CA 1.494 55.525 54.000 0.052 0.000 0.864 242 D CB -0.309 40.637 40.800 0.242 0.000 0.936 242 D HN 0.480 nan 8.370 nan 0.000 0.505 243 K N 0.655 121.017 120.400 -0.063 0.000 2.147 243 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 243 K C 1.243 177.762 176.600 -0.135 0.000 1.049 243 K CA 1.245 57.432 56.287 -0.167 0.000 0.936 243 K CB -0.659 31.632 32.500 -0.349 0.000 0.722 243 K HN 0.145 nan 8.250 nan 0.000 0.446 244 D N -0.258 120.072 120.400 -0.116 0.000 2.305 244 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 244 D C 1.652 177.901 176.300 -0.085 0.000 0.974 244 D CA 1.288 55.239 54.000 -0.081 0.000 0.871 244 D CB 0.403 41.173 40.800 -0.050 0.000 0.947 244 D HN 0.558 nan 8.370 nan 0.000 0.516 245 G N 0.264 108.998 108.800 -0.110 0.000 2.465 245 G HA2 0.151 4.111 3.960 -0.000 0.000 0.178 245 G HA3 0.151 4.111 3.960 -0.000 0.000 0.178 245 G C 1.620 176.431 174.900 -0.148 0.000 1.591 245 G CA 0.684 45.723 45.100 -0.102 0.000 0.689 245 G HN 0.238 nan 8.290 nan 0.000 0.708 246 K N 0.227 120.536 120.400 -0.152 0.000 2.057 246 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 246 K C 1.229 177.653 176.600 -0.294 0.000 1.049 246 K CA 1.836 58.026 56.287 -0.161 0.000 0.931 246 K CB -1.293 31.151 32.500 -0.093 0.000 0.714 246 K HN 0.604 nan 8.250 nan 0.000 0.440 247 Q N 0.419 119.868 119.800 -0.586 0.000 2.437 247 Q HA -0.106 4.234 4.340 -0.000 0.000 0.354 247 Q C -2.235 173.339 176.000 -0.709 0.000 1.402 247 Q CA 0.119 55.207 55.803 -1.193 0.000 1.020 247 Q CB -1.564 26.751 28.738 -0.705 0.000 1.220 247 Q HN 0.577 nan 8.270 nan 0.000 0.368 248 P HA 0.145 nan 4.420 nan 0.000 0.276 248 P C 0.328 177.753 177.300 0.207 0.000 1.264 248 P CA 0.248 63.349 63.100 0.003 0.000 0.769 248 P CB 0.491 32.285 31.700 0.158 0.000 0.840 249 V N 3.379 123.382 119.914 0.148 0.000 2.536 249 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 249 V C 1.093 177.330 176.094 0.239 0.000 0.979 249 V CA 1.558 63.969 62.300 0.186 0.000 1.161 249 V CB -1.109 30.776 31.823 0.105 0.000 0.915 249 V HN 0.827 nan 8.190 nan 0.000 0.467 250 G N 3.470 112.451 108.800 0.302 0.000 2.588 250 G HA2 0.420 4.380 3.960 -0.000 0.000 0.281 250 G HA3 0.420 4.380 3.960 -0.000 0.000 0.281 250 G C 0.470 175.485 174.900 0.192 0.000 1.223 250 G CA 0.193 45.470 45.100 0.294 0.000 0.871 250 G HN 0.799 nan 8.290 nan 0.000 0.492 251 R N -0.621 119.981 120.500 0.169 0.000 2.096 251 R HA 0.148 4.488 4.340 -0.000 0.000 0.235 251 R C 1.687 177.800 176.300 -0.311 0.000 1.127 251 R CA 1.952 57.961 56.100 -0.153 0.000 0.968 251 R CB -0.633 29.491 30.300 -0.293 0.000 0.861 251 R HN 0.371 nan 8.270 nan 0.000 0.440 252 F N -1.584 118.277 119.950 -0.147 0.000 2.727 252 F HA 0.334 4.861 4.527 -0.000 0.000 0.302 252 F C -0.331 174.880 175.800 -0.981 0.000 1.097 252 F CA -0.167 57.522 58.000 -0.517 0.000 1.330 252 F CB 0.458 39.050 39.000 -0.680 0.000 1.084 252 F HN -0.191 nan 8.300 nan 0.000 0.578 253 F N -0.414 119.582 119.950 0.076 0.000 2.574 253 F HA 0.549 5.075 4.527 -0.000 0.000 0.313 253 F C 0.644 176.453 175.800 0.015 0.000 1.130 253 F CA -1.583 56.424 58.000 0.012 0.000 0.936 253 F CB 1.727 40.731 39.000 0.006 0.000 1.219 253 F HN -0.106 nan 8.300 nan 0.000 0.445 254 G N 2.314 111.209 108.800 0.159 0.000 2.182 254 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 254 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 254 G C -0.736 174.193 174.900 0.048 0.000 1.042 254 G CA 0.290 45.445 45.100 0.092 0.000 0.775 254 G HN 1.098 nan 8.290 nan 0.000 0.501 255 N N -3.170 115.544 118.700 0.023 0.000 2.732 255 N HA 0.640 5.380 4.740 -0.000 0.000 0.259 255 N C 0.928 176.408 175.510 -0.049 0.000 1.402 255 N CA -0.118 52.936 53.050 0.007 0.000 0.829 255 N CB 0.311 38.828 38.487 0.050 0.000 1.495 255 N HN -0.120 nan 8.380 nan 0.000 0.511 256 T N -0.960 113.522 114.554 -0.120 0.000 2.685 256 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 256 T C 0.295 174.715 174.700 -0.466 0.000 1.034 256 T CA 1.769 63.649 62.100 -0.367 0.000 1.149 256 T CB -0.383 68.141 68.868 -0.573 0.000 0.860 256 T HN 0.614 nan 8.240 nan 0.000 0.449 257 W N 0.744 122.045 121.300 0.002 0.000 3.316 257 W HA 0.634 5.294 4.660 0.000 0.000 0.327 257 W C 2.241 178.773 176.519 0.021 0.000 1.232 257 W CA -0.303 57.064 57.345 0.036 0.000 1.805 257 W CB -0.389 29.132 29.460 0.102 0.000 1.090 257 W HN 0.201 nan 8.180 nan 0.000 0.654 258 A N 0.925 123.792 122.820 0.079 0.000 1.884 258 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 258 A C 1.879 179.427 177.584 -0.059 0.000 1.197 258 A CA 2.345 54.353 52.037 -0.048 0.000 0.637 258 A CB -0.724 18.220 19.000 -0.094 0.000 0.827 258 A HN 0.413 nan 8.150 nan 0.000 0.450 259 E N -0.917 119.255 120.200 -0.046 0.000 2.106 259 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 259 E C 2.028 178.625 176.600 -0.005 0.000 0.984 259 E CA 1.234 57.602 56.400 -0.053 0.000 0.806 259 E CB -0.226 29.439 29.700 -0.059 0.000 0.750 259 E HN 0.649 nan 8.360 nan 0.000 0.458 260 M N -0.466 119.162 119.600 0.047 0.000 2.080 260 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 260 M C 1.548 177.803 176.300 -0.074 0.000 1.068 260 M CA 1.650 56.962 55.300 0.020 0.000 1.109 260 M CB -0.180 32.495 32.600 0.125 0.000 1.342 260 M HN 0.221 nan 8.290 nan 0.000 0.405 261 Y N 0.235 120.491 120.300 -0.073 0.000 2.293 261 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 261 Y C 2.494 178.420 175.900 0.042 0.000 1.137 261 Y CA 1.564 59.567 58.100 -0.161 0.000 1.202 261 Y CB -0.221 37.925 38.460 -0.522 0.000 0.990 261 Y HN 0.244 nan 8.280 nan 0.000 0.537 262 R N -0.104 120.505 120.500 0.181 0.000 2.066 262 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 262 R C 1.774 178.192 176.300 0.197 0.000 1.131 262 R CA 1.419 57.674 56.100 0.258 0.000 0.955 262 R CB -0.314 29.968 30.300 -0.029 0.000 0.851 262 R HN 0.356 nan 8.270 nan 0.000 0.432 263 N N 0.531 119.269 118.700 0.063 0.000 2.289 263 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 263 N C 1.657 177.145 175.510 -0.037 0.000 1.016 263 N CA 0.922 53.986 53.050 0.024 0.000 0.872 263 N CB -0.145 38.333 38.487 -0.016 0.000 0.973 263 N HN 0.265 nan 8.380 nan 0.000 0.433 264 R N -0.518 119.904 120.500 -0.130 0.000 2.055 264 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 264 R C 1.081 177.165 176.300 -0.361 0.000 1.135 264 R CA 1.230 57.108 56.100 -0.369 0.000 0.959 264 R CB 0.052 29.921 30.300 -0.719 0.000 0.854 264 R HN 0.263 nan 8.270 nan 0.000 0.431 265 Y N -2.837 117.506 120.300 0.072 0.000 2.467 265 Y HA 0.102 4.652 4.550 -0.000 0.000 0.259 265 Y C 0.558 176.312 175.900 -0.242 0.000 1.084 265 Y CA -0.927 57.081 58.100 -0.154 0.000 1.275 265 Y CB 0.487 39.045 38.460 0.163 0.000 1.208 265 Y HN 0.165 nan 8.280 nan 0.000 0.511 266 W N 3.861 125.218 121.300 0.095 0.000 1.438 266 W HA 0.351 5.011 4.660 -0.000 0.000 0.455 266 W C -0.326 176.362 176.519 0.281 0.000 0.656 266 W CA 0.140 57.586 57.345 0.168 0.000 2.049 266 W CB -0.546 29.012 29.460 0.165 0.000 1.683 266 W HN -0.116 nan 8.180 nan 0.000 0.228 267 K N 0.213 120.772 120.400 0.265 0.000 2.221 267 K HA 0.549 4.869 4.320 -0.000 0.000 0.243 267 K C 0.930 177.726 176.600 0.327 0.000 0.968 267 K CA 0.330 56.834 56.287 0.362 0.000 0.846 267 K CB 0.567 33.253 32.500 0.311 0.000 1.141 267 K HN 0.300 nan 8.250 nan 0.000 0.434 268 E N 0.168 120.376 120.200 0.013 0.000 2.051 268 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 268 E C 1.704 178.258 176.600 -0.076 0.000 0.991 268 E CA 1.979 58.161 56.400 -0.363 0.000 0.799 268 E CB -0.855 28.479 29.700 -0.611 0.000 0.748 268 E HN 0.725 nan 8.360 nan 0.000 0.449 269 H N -0.642 118.472 119.070 0.074 0.000 2.456 269 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 269 H C 2.104 177.456 175.328 0.040 0.000 1.079 269 H CA 1.641 57.728 56.048 0.066 0.000 1.322 269 H CB -0.105 29.712 29.762 0.092 0.000 1.388 269 H HN 0.629 nan 8.280 nan 0.000 0.538 270 H N -0.666 118.461 119.070 0.095 0.000 2.326 270 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 270 H C 1.950 177.190 175.328 -0.147 0.000 1.081 270 H CA 1.340 57.358 56.048 -0.049 0.000 1.334 270 H CB -0.377 29.297 29.762 -0.147 0.000 1.385 270 H HN 0.203 nan 8.280 nan 0.000 0.504 271 F N 0.944 120.917 119.950 0.037 0.000 2.234 271 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 271 F C 2.312 178.086 175.800 -0.042 0.000 1.087 271 F CA 1.031 59.003 58.000 -0.047 0.000 1.340 271 F CB -0.151 38.793 39.000 -0.094 0.000 1.031 271 F HN 0.220 nan 8.300 nan 0.000 0.500 272 E N -0.076 120.199 120.200 0.124 0.000 2.070 272 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 272 E C 2.602 179.218 176.600 0.027 0.000 1.004 272 E CA 1.185 57.621 56.400 0.061 0.000 0.805 272 E CB -0.680 29.062 29.700 0.071 0.000 0.744 272 E HN 0.482 nan 8.360 nan 0.000 0.451 273 G N 0.983 109.788 108.800 0.008 0.000 2.402 273 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 273 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 273 G C 1.592 176.451 174.900 -0.069 0.000 1.162 273 G CA 0.485 45.562 45.100 -0.037 0.000 0.777 273 G HN 0.119 nan 8.290 nan 0.000 0.539 274 I N 1.380 121.911 120.570 -0.065 0.000 2.226 274 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 274 I C 3.288 179.365 176.117 -0.068 0.000 1.100 274 I CA 0.969 62.222 61.300 -0.079 0.000 1.374 274 I CB -0.165 37.787 38.000 -0.080 0.000 1.057 274 I HN 0.241 nan 8.210 nan 0.000 0.413 275 A N 0.619 123.427 122.820 -0.020 0.000 1.908 275 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 275 A C 2.370 179.922 177.584 -0.053 0.000 1.181 275 A CA 1.577 53.604 52.037 -0.018 0.000 0.627 275 A CB -0.948 18.059 19.000 0.012 0.000 0.818 275 A HN 0.443 nan 8.150 nan 0.000 0.445 276 L N -0.509 120.677 121.223 -0.062 0.000 2.042 276 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 276 L C 2.459 179.245 176.870 -0.140 0.000 1.076 276 L CA 1.362 56.154 54.840 -0.079 0.000 0.749 276 L CB -0.144 41.875 42.059 -0.065 0.000 0.893 276 L HN 0.254 nan 8.230 nan 0.000 0.432 277 V N -0.346 119.437 119.914 -0.218 0.000 2.379 277 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 277 V C 2.293 178.230 176.094 -0.260 0.000 1.044 277 V CA 1.791 63.870 62.300 -0.368 0.000 1.036 277 V CB -0.332 31.097 31.823 -0.656 0.000 0.664 277 V HN 0.475 nan 8.190 nan 0.000 0.453 278 E N 0.307 120.404 120.200 -0.172 0.000 2.110 278 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 278 E C 2.472 179.022 176.600 -0.084 0.000 0.988 278 E CA 1.720 58.051 56.400 -0.114 0.000 0.804 278 E CB -0.222 29.436 29.700 -0.069 0.000 0.745 278 E HN 0.680 nan 8.360 nan 0.000 0.458 279 K N 0.864 121.221 120.400 -0.073 0.000 2.057 279 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 279 K C 2.103 178.675 176.600 -0.046 0.000 1.050 279 K CA 1.240 57.499 56.287 -0.047 0.000 0.935 279 K CB -0.915 31.562 32.500 -0.037 0.000 0.715 279 K HN 0.203 nan 8.250 nan 0.000 0.439 280 A N 0.639 123.415 122.820 -0.073 0.000 1.969 280 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 280 A C 2.427 179.991 177.584 -0.034 0.000 1.169 280 A CA 1.306 53.309 52.037 -0.058 0.000 0.635 280 A CB -0.295 18.646 19.000 -0.099 0.000 0.810 280 A HN 0.431 nan 8.150 nan 0.000 0.445 281 L N -1.159 120.014 121.223 -0.083 0.000 2.005 281 L HA -0.211 4.128 4.340 -0.000 0.000 0.207 281 L C 3.155 180.031 176.870 0.010 0.000 1.072 281 L CA 1.617 56.404 54.840 -0.088 0.000 0.744 281 L CB -0.716 41.241 42.059 -0.171 0.000 0.895 281 L HN 0.415 nan 8.230 nan 0.000 0.433 282 Q N -0.764 119.035 119.800 -0.002 0.000 2.135 282 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 282 Q C 2.346 178.378 176.000 0.054 0.000 0.981 282 Q CA 1.278 57.098 55.803 0.029 0.000 0.856 282 Q CB -0.725 28.017 28.738 0.007 0.000 0.902 282 Q HN 0.710 nan 8.270 nan 0.000 0.425 283 A N 0.483 123.329 122.820 0.042 0.000 1.877 283 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 283 A C 2.321 179.945 177.584 0.066 0.000 1.186 283 A CA 1.871 53.933 52.037 0.042 0.000 0.620 283 A CB -0.807 18.208 19.000 0.024 0.000 0.822 283 A HN 0.571 nan 8.150 nan 0.000 0.443 284 A N -3.116 119.778 122.820 0.123 0.000 2.081 284 A HA 0.316 4.636 4.320 -0.000 0.000 0.214 284 A C 1.710 179.361 177.584 0.112 0.000 1.158 284 A CA 1.015 53.129 52.037 0.129 0.000 0.724 284 A CB -0.225 18.891 19.000 0.193 0.000 0.826 284 A HN 0.544 nan 8.150 nan 0.000 0.463 285 Y N -1.690 118.607 120.300 -0.005 0.000 2.512 285 Y HA 0.386 4.936 4.550 -0.000 0.000 0.268 285 Y C 1.850 177.749 175.900 -0.001 0.000 1.102 285 Y CA 0.047 58.147 58.100 -0.000 0.000 1.261 285 Y CB 0.090 38.551 38.460 0.003 0.000 1.250 285 Y HN 0.452 nan 8.280 nan 0.000 0.506 286 G N 1.163 110.054 108.800 0.152 0.000 2.531 286 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.274 286 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.274 286 G C 1.452 176.395 174.900 0.072 0.000 1.159 286 G CA 0.705 45.853 45.100 0.080 0.000 0.969 286 G HN 0.642 nan 8.290 nan 0.000 0.554 287 A N -0.762 122.090 122.820 0.053 0.000 1.933 287 A HA 0.368 4.688 4.320 -0.000 0.000 0.218 287 A C 2.861 180.479 177.584 0.056 0.000 1.175 287 A CA 3.114 55.176 52.037 0.043 0.000 0.628 287 A CB -1.072 17.947 19.000 0.031 0.000 0.814 287 A HN 2.420 nan 8.150 nan 0.000 0.444 288 S N -0.374 115.374 115.700 0.080 0.000 2.720 288 S HA 0.572 5.042 4.470 -0.000 0.000 0.222 288 S C 0.912 175.602 174.600 0.150 0.000 0.958 288 S CA 0.478 58.740 58.200 0.103 0.000 0.943 288 S CB -0.805 62.457 63.200 0.103 0.000 0.779 288 S HN 0.964 nan 8.310 nan 0.000 0.526 289 A N 2.871 125.763 122.820 0.120 0.000 2.511 289 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 289 A C -1.752 175.812 177.584 -0.033 0.000 1.069 289 A CA -0.918 51.145 52.037 0.042 0.000 0.763 289 A CB -0.100 18.904 19.000 0.007 0.000 1.001 289 A HN 0.392 nan 8.150 nan 0.000 0.498 290 P HA 0.269 nan 4.420 nan 0.000 0.279 290 P C 0.028 177.284 177.300 -0.073 0.000 1.252 290 P CA -0.366 62.685 63.100 -0.080 0.000 0.811 290 P CB 0.877 32.514 31.700 -0.105 0.000 1.035 291 S N 0.814 116.496 115.700 -0.030 0.000 2.573 291 S HA 0.058 4.528 4.470 -0.000 0.000 0.277 291 S C 1.191 175.783 174.600 -0.014 0.000 1.346 291 S CA -0.341 57.848 58.200 -0.019 0.000 1.034 291 S CB -0.039 63.160 63.200 -0.000 0.000 0.879 291 S HN 0.630 nan 8.310 nan 0.000 0.528 292 M N 0.527 120.121 119.600 -0.009 0.000 2.495 292 M HA 0.156 4.636 4.480 -0.000 0.000 0.237 292 M C 1.112 177.449 176.300 0.062 0.000 1.131 292 M CA 0.231 55.541 55.300 0.018 0.000 1.032 292 M CB -0.694 31.894 32.600 -0.020 0.000 1.513 292 M HN 0.620 nan 8.290 nan 0.000 0.488 293 T N 0.268 114.847 114.554 0.043 0.000 2.684 293 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 293 T C 1.959 176.707 174.700 0.080 0.000 1.036 293 T CA 2.118 64.252 62.100 0.056 0.000 1.148 293 T CB -0.288 68.605 68.868 0.042 0.000 0.863 293 T HN 0.607 nan 8.240 nan 0.000 0.436 294 S N 0.643 116.383 115.700 0.067 0.000 2.355 294 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 294 S C 2.430 177.103 174.600 0.122 0.000 1.031 294 S CA 1.218 59.467 58.200 0.080 0.000 0.993 294 S CB -0.586 62.642 63.200 0.047 0.000 0.859 294 S HN 0.517 nan 8.310 nan 0.000 0.453 295 A N 0.522 123.415 122.820 0.121 0.000 1.908 295 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 295 A C 2.349 180.132 177.584 0.333 0.000 1.181 295 A CA 2.359 54.526 52.037 0.216 0.000 0.627 295 A CB -1.542 17.559 19.000 0.168 0.000 0.818 295 A HN 0.579 nan 8.150 nan 0.000 0.445 296 T N 0.393 115.111 114.554 0.274 0.000 2.708 296 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 296 T C 1.827 176.585 174.700 0.095 0.000 1.037 296 T CA 1.450 63.617 62.100 0.111 0.000 1.146 296 T CB -0.365 68.548 68.868 0.075 0.000 0.865 296 T HN 0.359 nan 8.240 nan 0.000 0.435 297 L N 0.270 121.590 121.223 0.160 0.000 2.056 297 L HA -0.056 4.283 4.340 -0.000 0.000 0.207 297 L C 2.865 179.948 176.870 0.354 0.000 1.078 297 L CA 1.344 56.326 54.840 0.237 0.000 0.749 297 L CB -0.417 41.791 42.059 0.248 0.000 0.901 297 L HN 0.140 nan 8.230 nan 0.000 0.433 298 R N -1.187 119.505 120.500 0.320 0.000 2.152 298 R HA -0.230 4.110 4.340 -0.000 0.000 0.232 298 R C 2.026 178.578 176.300 0.421 0.000 1.117 298 R CA 1.749 58.086 56.100 0.395 0.000 0.981 298 R CB -0.406 30.100 30.300 0.344 0.000 0.870 298 R HN 0.424 nan 8.270 nan 0.000 0.451 299 W N 0.760 122.121 121.300 0.102 0.000 2.358 299 W HA -0.189 4.471 4.660 0.000 0.000 0.303 299 W C 1.816 178.298 176.519 -0.061 0.000 1.208 299 W CA 1.243 58.572 57.345 -0.027 0.000 1.274 299 W CB 0.053 29.177 29.460 -0.559 0.000 1.138 299 W HN -0.053 nan 8.180 nan 0.000 0.515 300 M N -0.782 118.904 119.600 0.143 0.000 2.099 300 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 300 M C 1.893 178.031 176.300 -0.270 0.000 1.067 300 M CA 1.767 56.989 55.300 -0.131 0.000 1.124 300 M CB -1.788 30.727 32.600 -0.141 0.000 1.353 300 M HN 0.111 nan 8.290 nan 0.000 0.410 301 Y N -0.709 119.509 120.300 -0.135 0.000 2.242 301 Y HA -0.180 4.369 4.550 -0.000 0.000 0.291 301 Y C 2.608 178.241 175.900 -0.444 0.000 1.137 301 Y CA 1.352 59.288 58.100 -0.273 0.000 1.181 301 Y CB -0.339 37.933 38.460 -0.312 0.000 0.989 301 Y HN 0.354 nan 8.280 nan 0.000 0.527 302 H N -3.036 115.982 119.070 -0.087 0.000 2.545 302 H HA 0.171 4.727 4.556 -0.000 0.000 0.283 302 H C 0.874 175.827 175.328 -0.625 0.000 0.997 302 H CA 0.979 56.816 56.048 -0.352 0.000 1.269 302 H CB 0.385 29.888 29.762 -0.432 0.000 1.451 302 H HN 0.416 nan 8.280 nan 0.000 0.508 303 H N 0.264 119.126 119.070 -0.347 0.000 2.784 303 H HA 0.186 4.742 4.556 -0.000 0.000 0.273 303 H C 0.995 175.745 175.328 -0.965 0.000 1.112 303 H CA 0.133 55.843 56.048 -0.563 0.000 1.162 303 H CB 1.141 30.559 29.762 -0.573 0.000 1.586 303 H HN 0.163 nan 8.280 nan 0.000 0.548 304 S N 0.251 115.389 115.700 -0.937 0.000 2.666 304 S HA 0.092 4.562 4.470 -0.000 0.000 0.279 304 S C 1.204 175.624 174.600 -0.301 0.000 1.149 304 S CA -0.622 57.026 58.200 -0.920 0.000 1.020 304 S CB 1.555 64.263 63.200 -0.820 0.000 1.127 304 S HN 0.093 nan 8.310 nan 0.000 0.537 305 Q N -0.191 119.580 119.800 -0.048 0.000 2.403 305 Q HA 0.291 4.631 4.340 -0.000 0.000 0.203 305 Q C 0.069 176.204 176.000 0.225 0.000 0.932 305 Q CA 0.015 55.860 55.803 0.070 0.000 0.945 305 Q CB -0.449 28.274 28.738 -0.026 0.000 1.045 305 Q HN 0.568 nan 8.270 nan 0.000 0.511 306 L N 1.728 123.083 121.223 0.219 0.000 2.485 306 L HA -0.026 4.314 4.340 -0.000 0.000 0.275 306 L C 0.330 177.242 176.870 0.071 0.000 1.207 306 L CA 0.748 55.701 54.840 0.188 0.000 0.855 306 L CB 0.197 42.339 42.059 0.138 0.000 1.114 306 L HN -0.001 nan 8.230 nan 0.000 0.485 307 Q N 1.272 121.117 119.800 0.075 0.000 2.294 307 Q HA 0.192 4.532 4.340 -0.000 0.000 0.264 307 Q C 0.844 176.825 176.000 -0.032 0.000 0.992 307 Q CA -0.243 55.546 55.803 -0.023 0.000 0.747 307 Q CB 1.985 30.659 28.738 -0.107 0.000 1.262 307 Q HN 0.854 nan 8.270 nan 0.000 0.452 308 G N 1.910 110.689 108.800 -0.035 0.000 2.505 308 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.220 308 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.220 308 G C 1.322 176.201 174.900 -0.035 0.000 1.145 308 G CA 1.277 46.371 45.100 -0.009 0.000 0.761 308 G HN 0.707 nan 8.290 nan 0.000 0.571 309 A N 0.590 123.334 122.820 -0.127 0.000 1.940 309 A HA -0.223 4.096 4.320 -0.000 0.000 0.221 309 A C 2.034 179.545 177.584 -0.122 0.000 1.190 309 A CA 2.104 54.033 52.037 -0.180 0.000 0.647 309 A CB -0.794 18.007 19.000 -0.332 0.000 0.821 309 A HN 0.655 nan 8.150 nan 0.000 0.457 310 H N -2.032 117.059 119.070 0.034 0.000 2.539 310 H HA 0.379 4.934 4.556 -0.000 0.000 0.269 310 H C 1.421 176.788 175.328 0.064 0.000 0.980 310 H CA 0.156 56.225 56.048 0.036 0.000 1.152 310 H CB 0.241 30.014 29.762 0.018 0.000 1.407 310 H HN 0.708 nan 8.280 nan 0.000 0.564 311 G N 1.170 110.067 108.800 0.161 0.000 2.136 311 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.242 311 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.242 311 G C -0.499 174.548 174.900 0.246 0.000 0.989 311 G CA 0.015 45.221 45.100 0.177 0.000 0.682 311 G HN 0.325 nan 8.290 nan 0.000 0.522 312 D N 0.572 121.105 120.400 0.221 0.000 2.382 312 D HA 0.617 5.257 4.640 -0.000 0.000 0.240 312 D C 0.701 177.108 176.300 0.177 0.000 1.146 312 D CA 1.249 55.412 54.000 0.273 0.000 0.897 312 D CB 1.371 42.312 40.800 0.235 0.000 1.197 312 D HN 0.979 nan 8.370 nan 0.000 0.432 313 A N 0.614 123.521 122.820 0.145 0.000 2.566 313 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 313 A C -1.230 176.304 177.584 -0.083 0.000 1.112 313 A CA -0.687 51.282 52.037 -0.114 0.000 0.707 313 A CB 1.525 20.185 19.000 -0.567 0.000 1.302 313 A HN 0.275 nan 8.150 nan 0.000 0.409 314 V N 1.492 121.306 119.914 -0.165 0.000 2.417 314 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 314 V C -0.458 175.593 176.094 -0.071 0.000 1.024 314 V CA -0.183 62.032 62.300 -0.141 0.000 0.861 314 V CB 1.341 32.933 31.823 -0.386 0.000 0.985 314 V HN 0.648 nan 8.190 nan 0.000 0.436 315 I N 5.964 126.530 120.570 -0.007 0.000 2.301 315 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 315 I C -0.142 175.994 176.117 0.031 0.000 1.046 315 I CA -0.141 61.163 61.300 0.006 0.000 1.282 315 I CB 0.726 38.758 38.000 0.052 0.000 1.409 315 I HN 0.358 nan 8.210 nan 0.000 0.484 316 L N 5.942 127.175 121.223 0.016 0.000 2.349 316 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 316 L C 0.830 177.699 176.870 -0.001 0.000 1.115 316 L CA -0.211 54.650 54.840 0.035 0.000 0.820 316 L CB 1.006 43.103 42.059 0.063 0.000 1.135 316 L HN 0.648 nan 8.230 nan 0.000 0.445 317 G N 4.704 113.514 108.800 0.017 0.000 2.417 317 G HA2 0.783 4.743 3.960 -0.000 0.000 0.334 317 G HA3 0.783 4.743 3.960 -0.000 0.000 0.334 317 G C -0.755 174.144 174.900 -0.002 0.000 1.150 317 G CA -0.454 44.639 45.100 -0.010 0.000 0.923 317 G HN 0.443 nan 8.290 nan 0.000 0.485 318 M N -0.016 119.570 119.600 -0.023 0.000 2.605 318 M HA 0.416 4.896 4.480 -0.000 0.000 0.281 318 M C -0.538 175.750 176.300 -0.020 0.000 1.166 318 M CA -0.882 54.415 55.300 -0.006 0.000 0.875 318 M CB 0.967 33.569 32.600 0.004 0.000 1.732 318 M HN 0.606 nan 8.290 nan 0.000 0.504 319 S N -0.234 115.465 115.700 -0.001 0.000 2.603 319 S HA 0.472 4.942 4.470 -0.000 0.000 0.232 319 S C 0.367 174.971 174.600 0.006 0.000 1.016 319 S CA 0.375 58.573 58.200 -0.003 0.000 0.976 319 S CB -0.317 62.889 63.200 0.011 0.000 0.921 319 S HN 1.289 nan 8.310 nan 0.000 0.516 320 S N 0.100 115.806 115.700 0.011 0.000 2.625 320 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 320 S C 0.122 174.733 174.600 0.019 0.000 1.161 320 S CA -0.778 57.431 58.200 0.015 0.000 0.820 320 S CB 0.959 64.171 63.200 0.019 0.000 1.137 320 S HN 0.081 nan 8.310 nan 0.000 0.470 321 L N 1.489 122.726 121.223 0.022 0.000 2.072 321 L HA 0.255 4.595 4.340 -0.000 0.000 0.205 321 L C 2.885 179.774 176.870 0.033 0.000 1.079 321 L CA 2.794 57.652 54.840 0.030 0.000 0.752 321 L CB -1.418 40.659 42.059 0.030 0.000 0.906 321 L HN 1.048 nan 8.230 nan 0.000 0.436 322 E N -0.661 119.555 120.200 0.027 0.000 2.160 322 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 322 E C 2.010 178.628 176.600 0.029 0.000 0.991 322 E CA 1.839 58.255 56.400 0.026 0.000 0.810 322 E CB -0.826 28.886 29.700 0.021 0.000 0.742 322 E HN 0.802 nan 8.360 nan 0.000 0.466 323 Q N -1.270 118.548 119.800 0.030 0.000 2.083 323 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 323 Q C 2.416 178.441 176.000 0.042 0.000 0.969 323 Q CA 1.200 57.023 55.803 0.033 0.000 0.838 323 Q CB -0.108 28.649 28.738 0.031 0.000 0.900 323 Q HN 0.523 nan 8.270 nan 0.000 0.436 324 L N 1.522 122.772 121.223 0.045 0.000 2.005 324 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 324 L C 2.409 179.322 176.870 0.071 0.000 1.072 324 L CA 2.725 57.602 54.840 0.062 0.000 0.744 324 L CB -0.982 41.118 42.059 0.068 0.000 0.895 324 L HN 0.236 nan 8.230 nan 0.000 0.433 325 E N -0.487 119.750 120.200 0.061 0.000 2.097 325 E HA -0.364 3.986 4.350 -0.000 0.000 0.196 325 E C 2.168 178.797 176.600 0.048 0.000 1.000 325 E CA 1.804 58.237 56.400 0.056 0.000 0.804 325 E CB -1.042 28.685 29.700 0.044 0.000 0.740 325 E HN 0.783 nan 8.360 nan 0.000 0.454 326 Q N -0.109 119.716 119.800 0.043 0.000 2.096 326 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 326 Q C 2.059 178.086 176.000 0.046 0.000 0.982 326 Q CA 1.885 57.711 55.803 0.039 0.000 0.850 326 Q CB -0.063 28.695 28.738 0.034 0.000 0.901 326 Q HN 0.537 nan 8.270 nan 0.000 0.422 327 N N 0.139 118.872 118.700 0.056 0.000 2.173 327 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 327 N C 1.817 177.363 175.510 0.061 0.000 1.025 327 N CA 0.823 53.913 53.050 0.068 0.000 0.852 327 N CB -0.269 38.266 38.487 0.079 0.000 0.998 327 N HN 0.242 nan 8.380 nan 0.000 0.427 328 L N 0.850 122.114 121.223 0.068 0.000 2.127 328 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 328 L C 2.301 179.189 176.870 0.029 0.000 1.089 328 L CA 0.950 55.829 54.840 0.065 0.000 0.757 328 L CB -0.394 41.729 42.059 0.107 0.000 0.899 328 L HN 0.129 nan 8.230 nan 0.000 0.434 329 A N 0.005 122.842 122.820 0.029 0.000 1.858 329 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 329 A C 2.548 180.132 177.584 -0.000 0.000 1.190 329 A CA 1.663 53.709 52.037 0.015 0.000 0.617 329 A CB -0.802 18.212 19.000 0.024 0.000 0.827 329 A HN 0.384 nan 8.150 nan 0.000 0.443 330 A N -0.128 122.700 122.820 0.012 0.000 1.940 330 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 330 A C 2.475 180.021 177.584 -0.063 0.000 1.176 330 A CA 2.246 54.294 52.037 0.018 0.000 0.631 330 A CB -1.016 18.020 19.000 0.061 0.000 0.814 330 A HN 1.125 nan 8.150 nan 0.000 0.446 331 A N -0.604 122.112 122.820 -0.173 0.000 1.908 331 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 331 A C 1.983 179.268 177.584 -0.498 0.000 1.181 331 A CA 1.983 53.650 52.037 -0.615 0.000 0.627 331 A CB -0.602 18.087 19.000 -0.518 0.000 0.818 331 A HN 0.466 nan 8.150 nan 0.000 0.445 332 E N -0.035 120.045 120.200 -0.200 0.000 2.371 332 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 332 E C 0.512 177.103 176.600 -0.014 0.000 1.012 332 E CA 0.322 56.663 56.400 -0.098 0.000 0.860 332 E CB -0.258 29.414 29.700 -0.047 0.000 0.811 332 E HN 0.831 nan 8.360 nan 0.000 0.502 333 E N -0.158 120.047 120.200 0.008 0.000 2.442 333 E HA 0.310 4.660 4.350 -0.000 0.000 0.260 333 E C 0.764 177.451 176.600 0.146 0.000 1.148 333 E CA 0.166 56.604 56.400 0.064 0.000 0.976 333 E CB 0.518 30.258 29.700 0.066 0.000 0.967 333 E HN 0.363 nan 8.360 nan 0.000 0.454 334 G N 1.412 110.243 108.800 0.052 0.000 2.535 334 G HA2 0.289 4.249 3.960 -0.000 0.000 0.282 334 G HA3 0.289 4.249 3.960 -0.000 0.000 0.282 334 G C -2.311 172.336 174.900 -0.421 0.000 1.350 334 G CA -0.873 44.139 45.100 -0.146 0.000 1.039 334 G HN 0.338 nan 8.290 nan 0.000 0.509 335 P HA 0.277 nan 4.420 nan 0.000 0.275 335 P C -0.445 176.922 177.300 0.111 0.000 1.266 335 P CA -0.295 62.572 63.100 -0.389 0.000 0.793 335 P CB 0.906 32.373 31.700 -0.388 0.000 1.074 336 L N 0.017 121.483 121.223 0.405 0.000 2.334 336 L HA 0.347 4.687 4.340 -0.000 0.000 0.270 336 L C 1.027 178.031 176.870 0.223 0.000 1.018 336 L CA -1.140 53.872 54.840 0.288 0.000 0.811 336 L CB 0.549 42.719 42.059 0.184 0.000 1.271 336 L HN 0.268 nan 8.230 nan 0.000 0.443 337 E N 1.729 122.090 120.200 0.269 0.000 2.437 337 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 337 E C -1.690 174.974 176.600 0.107 0.000 1.030 337 E CA -1.235 55.257 56.400 0.154 0.000 0.934 337 E CB 0.615 30.400 29.700 0.142 0.000 0.943 337 E HN 0.332 nan 8.360 nan 0.000 0.444 338 P HA -0.132 nan 4.420 nan 0.000 0.218 338 P C 0.971 178.305 177.300 0.056 0.000 1.149 338 P CA 1.578 64.714 63.100 0.061 0.000 0.817 338 P CB 0.187 31.923 31.700 0.060 0.000 0.785 339 A N -0.595 122.259 122.820 0.058 0.000 1.972 339 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 339 A C 2.303 179.911 177.584 0.040 0.000 1.169 339 A CA 1.624 53.690 52.037 0.048 0.000 0.635 339 A CB -1.598 17.428 19.000 0.045 0.000 0.810 339 A HN 0.065 nan 8.150 nan 0.000 0.446 340 V N -0.646 119.303 119.914 0.058 0.000 2.407 340 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 340 V C 2.538 178.668 176.094 0.060 0.000 1.041 340 V CA 1.724 64.032 62.300 0.014 0.000 1.040 340 V CB -0.472 31.374 31.823 0.040 0.000 0.671 340 V HN 0.360 nan 8.190 nan 0.000 0.455 341 V N 0.348 120.321 119.914 0.098 0.000 2.490 341 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 341 V C 2.239 178.443 176.094 0.182 0.000 1.061 341 V CA 2.056 64.459 62.300 0.172 0.000 1.064 341 V CB -0.704 31.086 31.823 -0.054 0.000 0.670 341 V HN 0.575 nan 8.190 nan 0.000 0.461 342 D N 0.490 120.950 120.400 0.100 0.000 2.144 342 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 342 D C 2.247 178.578 176.300 0.052 0.000 0.984 342 D CA 1.613 55.661 54.000 0.080 0.000 0.834 342 D CB -0.239 40.596 40.800 0.059 0.000 0.955 342 D HN 0.462 nan 8.370 nan 0.000 0.465 343 A N 0.344 123.167 122.820 0.006 0.000 1.898 343 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 343 A C 2.037 179.573 177.584 -0.079 0.000 1.181 343 A CA 0.833 52.828 52.037 -0.069 0.000 0.620 343 A CB -0.901 18.006 19.000 -0.154 0.000 0.819 343 A HN 0.084 nan 8.150 nan 0.000 0.442 344 F N 0.452 120.360 119.950 -0.069 0.000 2.095 344 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 344 F C 2.235 177.956 175.800 -0.132 0.000 1.104 344 F CA 1.745 59.651 58.000 -0.157 0.000 1.232 344 F CB -0.784 38.062 39.000 -0.257 0.000 0.987 344 F HN 0.297 nan 8.300 nan 0.000 0.475 345 N N 0.013 118.799 118.700 0.142 0.000 2.104 345 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 345 N C 1.739 177.135 175.510 -0.190 0.000 1.024 345 N CA 1.458 54.509 53.050 0.002 0.000 0.853 345 N CB -0.198 38.306 38.487 0.028 0.000 1.008 345 N HN 0.353 nan 8.380 nan 0.000 0.424 346 Q N -0.760 118.997 119.800 -0.072 0.000 2.124 346 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 346 Q C 1.984 177.970 176.000 -0.023 0.000 0.977 346 Q CA 1.422 57.207 55.803 -0.030 0.000 0.850 346 Q CB -0.129 28.616 28.738 0.011 0.000 0.901 346 Q HN 0.486 nan 8.270 nan 0.000 0.429 347 A N 0.884 123.694 122.820 -0.018 0.000 1.929 347 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 347 A C 1.736 179.327 177.584 0.010 0.000 1.176 347 A CA 0.821 52.850 52.037 -0.014 0.000 0.628 347 A CB -1.036 17.950 19.000 -0.024 0.000 0.816 347 A HN 0.740 nan 8.150 nan 0.000 0.444 348 W N 0.566 121.773 121.300 -0.155 0.000 2.358 348 W HA -0.236 4.424 4.660 -0.000 0.000 0.303 348 W C 1.762 178.262 176.519 -0.031 0.000 1.208 348 W CA 1.808 59.066 57.345 -0.145 0.000 1.274 348 W CB -0.605 28.745 29.460 -0.182 0.000 1.138 348 W HN 0.629 nan 8.180 nan 0.000 0.515 349 H N 0.287 119.169 119.070 -0.313 0.000 2.456 349 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 349 H C 2.179 177.305 175.328 -0.338 0.000 1.079 349 H CA 1.222 57.013 56.048 -0.430 0.000 1.322 349 H CB -0.068 29.589 29.762 -0.174 0.000 1.388 349 H HN 0.099 nan 8.280 nan 0.000 0.538 350 L N 0.740 121.894 121.223 -0.115 0.000 2.056 350 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 350 L C 2.241 179.000 176.870 -0.184 0.000 1.078 350 L CA 1.325 56.087 54.840 -0.130 0.000 0.749 350 L CB -0.159 41.867 42.059 -0.054 0.000 0.901 350 L HN 0.300 nan 8.230 nan 0.000 0.433 351 V N -4.461 115.300 119.914 -0.255 0.000 3.621 351 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 351 V C 2.098 177.944 176.094 -0.412 0.000 1.346 351 V CA 0.549 62.658 62.300 -0.318 0.000 1.104 351 V CB -0.582 30.942 31.823 -0.498 0.000 0.913 351 V HN 0.223 nan 8.190 nan 0.000 0.432 352 A N 2.036 124.478 122.820 -0.629 0.000 1.940 352 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 352 A C 2.064 179.452 177.584 -0.326 0.000 1.176 352 A CA 2.378 53.887 52.037 -0.880 0.000 0.631 352 A CB -1.089 17.184 19.000 -1.211 0.000 0.814 352 A HN 1.036 nan 8.150 nan 0.000 0.446 353 H N -0.065 118.847 119.070 -0.263 0.000 2.457 353 H HA 0.006 4.562 4.556 -0.000 0.000 0.294 353 H C 1.340 176.640 175.328 -0.047 0.000 1.064 353 H CA 1.279 57.249 56.048 -0.130 0.000 1.330 353 H CB -0.233 29.447 29.762 -0.137 0.000 1.395 353 H HN 0.667 nan 8.280 nan 0.000 0.541 354 E N 0.579 120.294 120.200 -0.808 0.000 2.499 354 E HA 0.136 4.486 4.350 -0.000 0.000 0.207 354 E C -0.602 175.940 176.600 -0.096 0.000 1.034 354 E CA -0.587 55.557 56.400 -0.425 0.000 1.098 354 E CB -0.293 29.123 29.700 -0.473 0.000 1.148 354 E HN 0.363 nan 8.360 nan 0.000 0.447 355 C N 3.020 122.302 119.300 -0.029 0.000 2.527 355 C HA 0.431 4.891 4.460 -0.000 0.000 0.396 355 C C -1.831 173.223 174.990 0.107 0.000 1.289 355 C CA -1.805 57.298 59.018 0.142 0.000 2.047 355 C CB 0.244 28.148 27.740 0.274 0.000 2.568 355 C HN 0.442 nan 8.230 nan 0.000 0.573 356 P HA 0.157 nan 4.420 nan 0.000 0.271 356 P C -0.724 176.579 177.300 0.004 0.000 1.216 356 P CA 0.036 63.130 63.100 -0.011 0.000 0.776 356 P CB 0.454 32.093 31.700 -0.102 0.000 0.881 357 N N 1.388 120.004 118.700 -0.140 0.000 2.492 357 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 357 N C 1.008 176.415 175.510 -0.173 0.000 1.215 357 N CA -0.034 52.827 53.050 -0.315 0.000 0.923 357 N CB -0.089 37.846 38.487 -0.920 0.000 1.092 357 N HN 0.530 nan 8.380 nan 0.000 0.448 358 Y N 0.269 120.578 120.300 0.014 0.000 2.529 358 Y HA 0.229 4.779 4.550 -0.000 0.000 0.290 358 Y C -0.196 175.882 175.900 0.298 0.000 1.177 358 Y CA -0.581 57.643 58.100 0.207 0.000 1.305 358 Y CB -0.533 38.122 38.460 0.325 0.000 1.047 358 Y HN 0.322 nan 8.280 nan 0.000 0.522 359 F N -0.737 119.092 119.950 -0.201 0.000 2.565 359 F HA 0.787 5.313 4.527 -0.000 0.000 0.313 359 F C -0.278 175.463 175.800 -0.099 0.000 1.091 359 F CA -2.087 55.807 58.000 -0.175 0.000 0.915 359 F CB 1.364 40.124 39.000 -0.400 0.000 1.208 359 F HN -0.326 nan 8.300 nan 0.000 0.453 360 R N 0.000 120.522 120.500 0.037 0.000 2.786 360 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 360 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 360 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535