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 2ht6_1_A DATA FIRST_RESID 72 DATA SEQUENCE GNTYYRVVLI GEQGVGKSTL ANIFAGVXXX XDSDCEVLGE DTYERTLMVD DATA SEQUENCE GESATIILLD MWENKXXNEW LHDHCMQVGD AYLIVYSITD RASFEKASEL DATA SEQUENCE RIQLRRARQT EDIPIILVGN KSDLVRCREV SVSEGRACAV VFDCKFIETS DATA SEQUENCE AAVQHNVKEL FEGIVRQVRL RR 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 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 72 G C 0.000 174.902 174.900 0.003 0.000 0.946 72 G CA 0.000 45.153 45.100 0.089 0.000 0.502 73 N N -0.624 118.023 118.700 -0.088 0.000 2.465 73 N HA -0.229 4.511 4.740 -0.000 0.000 0.162 73 N C 1.433 176.818 175.510 -0.207 0.000 1.661 73 N CA 1.897 54.865 53.050 -0.136 0.000 3.294 73 N CB -0.879 37.585 38.487 -0.038 0.000 1.505 73 N HN 0.285 nan 8.380 nan 0.000 1.131 74 T N -0.928 113.564 114.554 -0.103 0.000 3.085 74 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 74 T C -0.079 174.560 174.700 -0.102 0.000 1.127 74 T CA 0.943 63.028 62.100 -0.025 0.000 1.103 74 T CB -0.244 68.656 68.868 0.053 0.000 0.921 74 T HN 0.352 nan 8.240 nan 0.000 0.510 75 Y N 1.039 121.073 120.300 -0.444 0.000 2.393 75 Y HA 0.562 5.112 4.550 -0.000 0.000 0.341 75 Y C -2.013 173.512 175.900 -0.624 0.000 0.988 75 Y CA -2.032 55.857 58.100 -0.352 0.000 1.078 75 Y CB 1.003 39.381 38.460 -0.136 0.000 1.203 75 Y HN 0.049 nan 8.280 nan 0.000 0.453 76 Y N 4.929 124.841 120.300 -0.646 0.000 2.354 76 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 76 Y C -0.348 175.226 175.900 -0.544 0.000 1.011 76 Y CA -1.060 56.688 58.100 -0.587 0.000 1.099 76 Y CB 1.636 39.965 38.460 -0.218 0.000 1.179 76 Y HN 0.571 nan 8.280 nan 0.000 0.442 77 R N 2.901 123.130 120.500 -0.452 0.000 2.198 77 R HA 0.663 5.003 4.340 -0.000 0.000 0.339 77 R C -1.559 174.642 176.300 -0.166 0.000 1.020 77 R CA -0.391 55.611 56.100 -0.164 0.000 0.864 77 R CB 0.520 30.782 30.300 -0.064 0.000 1.105 77 R HN 0.558 nan 8.270 nan 0.000 0.463 78 V N 5.451 125.286 119.914 -0.132 0.000 2.459 78 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 78 V C -0.434 175.525 176.094 -0.225 0.000 1.029 78 V CA -0.748 61.431 62.300 -0.202 0.000 0.874 78 V CB 1.955 33.699 31.823 -0.131 0.000 0.985 78 V HN 0.435 nan 8.190 nan 0.000 0.438 79 V N 6.173 125.851 119.914 -0.393 0.000 2.487 79 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 79 V C -0.276 175.705 176.094 -0.189 0.000 1.028 79 V CA -0.577 61.536 62.300 -0.313 0.000 0.860 79 V CB 1.810 33.342 31.823 -0.486 0.000 0.991 79 V HN 0.646 nan 8.190 nan 0.000 0.427 80 L N 6.579 127.762 121.223 -0.066 0.000 2.276 80 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 80 L C -0.197 176.623 176.870 -0.083 0.000 1.061 80 L CA -0.079 54.731 54.840 -0.050 0.000 0.807 80 L CB 0.951 43.018 42.059 0.013 0.000 1.177 80 L HN 0.677 nan 8.230 nan 0.000 0.429 81 I N 0.199 120.637 120.570 -0.221 0.000 2.969 81 I HA 1.066 5.235 4.170 -0.000 0.000 0.307 81 I C -0.175 175.697 176.117 -0.409 0.000 1.149 81 I CA -0.573 60.363 61.300 -0.607 0.000 1.008 81 I CB 2.513 39.833 38.000 -1.132 0.000 1.232 81 I HN 0.588 nan 8.210 nan 0.000 0.435 82 G N 2.288 110.826 108.800 -0.435 0.000 2.350 82 G HA2 0.243 4.203 3.960 -0.000 0.000 0.305 82 G HA3 0.243 4.203 3.960 -0.000 0.000 0.305 82 G C -1.593 173.379 174.900 0.119 0.000 1.479 82 G CA -0.919 44.128 45.100 -0.089 0.000 0.949 82 G HN 0.950 nan 8.290 nan 0.000 0.651 83 E N -0.211 120.079 120.200 0.149 0.000 2.458 83 E HA 0.331 4.681 4.350 -0.000 0.000 0.264 83 E C 0.798 177.501 176.600 0.172 0.000 1.097 83 E CA 0.097 56.606 56.400 0.183 0.000 0.973 83 E CB 0.487 30.277 29.700 0.150 0.000 0.963 83 E HN 0.649 nan 8.360 nan 0.000 0.451 84 Q N 1.024 120.919 119.800 0.158 0.000 2.361 84 Q HA 0.287 4.627 4.340 -0.000 0.000 0.276 84 Q C 0.768 176.830 176.000 0.103 0.000 1.022 84 Q CA 1.427 57.306 55.803 0.127 0.000 0.898 84 Q CB 0.322 29.121 28.738 0.103 0.000 1.246 84 Q HN 0.743 nan 8.270 nan 0.000 0.410 85 G N 2.003 110.857 108.800 0.090 0.000 2.184 85 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 85 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 85 G C 0.587 175.528 174.900 0.068 0.000 0.975 85 G CA 0.748 45.891 45.100 0.072 0.000 0.642 85 G HN 1.213 nan 8.290 nan 0.000 0.536 86 V N -2.569 117.391 119.914 0.078 0.000 2.809 86 V HA 0.492 4.612 4.120 -0.000 0.000 0.256 86 V C 1.945 178.058 176.094 0.031 0.000 1.080 86 V CA 1.983 64.321 62.300 0.064 0.000 1.102 86 V CB -0.168 31.707 31.823 0.086 0.000 0.705 86 V HN 2.259 nan 8.190 nan 0.000 0.475 87 G N -0.195 108.627 108.800 0.037 0.000 2.155 87 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.130 87 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.130 87 G C 0.537 175.454 174.900 0.029 0.000 1.027 87 G CA 0.204 45.319 45.100 0.024 0.000 0.705 87 G HN 0.463 nan 8.290 nan 0.000 0.496 88 K N 0.706 121.133 120.400 0.045 0.000 2.002 88 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 88 K C 2.562 179.197 176.600 0.058 0.000 1.048 88 K CA 1.779 58.097 56.287 0.052 0.000 0.930 88 K CB -0.280 32.266 32.500 0.077 0.000 0.714 88 K HN 0.282 nan 8.250 nan 0.000 0.438 89 S N 0.765 116.506 115.700 0.067 0.000 2.382 89 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 89 S C 2.059 176.672 174.600 0.021 0.000 1.027 89 S CA 1.730 59.965 58.200 0.060 0.000 0.991 89 S CB -0.403 62.846 63.200 0.081 0.000 0.823 89 S HN 0.356 nan 8.310 nan 0.000 0.469 90 T N 2.977 117.547 114.554 0.026 0.000 2.777 90 T HA 0.048 4.397 4.350 -0.000 0.000 0.266 90 T C 1.768 176.477 174.700 0.016 0.000 1.040 90 T CA 0.902 63.011 62.100 0.016 0.000 1.141 90 T CB -0.448 68.431 68.868 0.020 0.000 0.868 90 T HN 0.241 nan 8.240 nan 0.000 0.444 91 L N 0.859 122.105 121.223 0.038 0.000 2.017 91 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 91 L C 3.078 180.000 176.870 0.086 0.000 1.073 91 L CA 1.326 56.223 54.840 0.095 0.000 0.745 91 L CB -0.690 41.435 42.059 0.110 0.000 0.894 91 L HN 0.250 nan 8.230 nan 0.000 0.432 92 A N 0.038 122.854 122.820 -0.006 0.000 1.933 92 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 92 A C 2.064 179.433 177.584 -0.359 0.000 1.175 92 A CA 1.846 53.770 52.037 -0.188 0.000 0.628 92 A CB -0.533 18.317 19.000 -0.250 0.000 0.814 92 A HN 0.450 nan 8.150 nan 0.000 0.444 93 N N 0.161 118.713 118.700 -0.246 0.000 2.142 93 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 93 N C 1.650 177.082 175.510 -0.131 0.000 1.023 93 N CA 1.505 54.435 53.050 -0.200 0.000 0.852 93 N CB -0.451 37.986 38.487 -0.084 0.000 0.998 93 N HN 0.567 nan 8.380 nan 0.000 0.424 94 I N 0.342 120.871 120.570 -0.068 0.000 2.226 94 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 94 I C 2.125 178.188 176.117 -0.090 0.000 1.100 94 I CA 0.884 62.157 61.300 -0.045 0.000 1.374 94 I CB -0.310 37.699 38.000 0.015 0.000 1.057 94 I HN -0.022 nan 8.210 nan 0.000 0.413 95 F N 1.714 121.482 119.950 -0.303 0.000 2.161 95 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 95 F C 1.630 177.226 175.800 -0.340 0.000 1.089 95 F CA 0.748 58.452 58.000 -0.494 0.000 1.282 95 F CB -0.333 38.117 39.000 -0.917 0.000 1.010 95 F HN -0.001 nan 8.300 nan 0.000 0.485 96 A N -0.988 121.594 122.820 -0.397 0.000 2.378 96 A HA 0.676 4.995 4.320 -0.000 0.000 0.293 96 A C 1.161 178.614 177.584 -0.217 0.000 1.250 96 A CA 0.002 51.829 52.037 -0.349 0.000 0.915 96 A CB 0.143 19.063 19.000 -0.133 0.000 1.402 96 A HN 0.807 nan 8.150 nan 0.000 0.502 97 G N -2.337 106.389 108.800 -0.124 0.000 4.172 97 G HA2 0.128 4.088 3.960 -0.000 0.000 0.204 97 G HA3 0.128 4.088 3.960 -0.000 0.000 0.204 97 G C 0.317 175.183 174.900 -0.057 0.000 1.256 97 G CA 0.541 45.593 45.100 -0.080 0.000 0.886 97 G HN 1.426 nan 8.290 nan 0.000 0.344 104 S N 0.579 116.280 115.700 0.002 0.000 3.572 104 S HA -0.205 4.265 4.470 -0.000 0.000 0.394 104 S C -0.414 174.186 174.600 0.001 0.000 0.923 104 S CA 1.023 59.222 58.200 -0.000 0.000 1.291 104 S CB -1.050 62.149 63.200 -0.001 0.000 0.914 104 S HN 0.601 nan 8.310 nan 0.000 0.545 105 D N -0.496 119.905 120.400 0.001 0.000 2.229 105 D HA 0.517 5.156 4.640 -0.000 0.000 0.249 105 D C 1.502 177.787 176.300 -0.024 0.000 1.027 105 D CA -0.203 53.793 54.000 -0.008 0.000 0.923 105 D CB 0.869 41.674 40.800 0.009 0.000 1.174 105 D HN 0.388 nan 8.370 nan 0.000 0.443 106 C N 1.778 121.049 119.300 -0.049 0.000 2.456 106 C HA 0.130 4.589 4.460 -0.000 0.000 0.279 106 C C 0.988 175.950 174.990 -0.048 0.000 1.427 106 C CA -0.371 58.616 59.018 -0.051 0.000 1.778 106 C CB -1.236 26.462 27.740 -0.070 0.000 1.842 106 C HN 0.601 nan 8.230 nan 0.000 0.531 107 E N 1.270 121.439 120.200 -0.052 0.000 2.200 107 E HA 0.431 4.780 4.350 -0.000 0.000 0.283 107 E C -0.771 175.821 176.600 -0.013 0.000 1.015 107 E CA -0.361 56.017 56.400 -0.038 0.000 0.819 107 E CB 1.252 30.923 29.700 -0.048 0.000 1.081 107 E HN 0.342 nan 8.360 nan 0.000 0.397 108 V N 6.524 126.432 119.914 -0.009 0.000 2.439 108 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 108 V C 0.422 176.515 176.094 -0.000 0.000 1.040 108 V CA -0.197 62.100 62.300 -0.005 0.000 1.002 108 V CB 0.344 32.165 31.823 -0.005 0.000 1.000 108 V HN 0.630 nan 8.190 nan 0.000 0.477 109 L N 5.225 126.445 121.223 -0.006 0.000 2.367 109 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 109 L C 1.202 178.056 176.870 -0.026 0.000 1.129 109 L CA 0.277 55.108 54.840 -0.015 0.000 0.839 109 L CB 0.562 42.598 42.059 -0.038 0.000 1.133 109 L HN 0.785 nan 8.230 nan 0.000 0.453 110 G N 1.270 110.061 108.800 -0.015 0.000 2.829 110 G HA2 0.141 4.101 3.960 -0.000 0.000 0.173 110 G HA3 0.141 4.101 3.960 -0.000 0.000 0.173 110 G C 0.542 175.416 174.900 -0.043 0.000 1.476 110 G CA -0.115 44.977 45.100 -0.013 0.000 1.072 110 G HN 0.605 nan 8.290 nan 0.000 0.577 111 E N 0.290 120.479 120.200 -0.018 0.000 2.090 111 E HA -0.207 4.142 4.350 -0.000 0.000 0.242 111 E C 0.310 176.868 176.600 -0.070 0.000 0.988 111 E CA 2.191 58.576 56.400 -0.025 0.000 0.921 111 E CB -0.376 29.324 29.700 -0.000 0.000 0.848 111 E HN 0.439 nan 8.360 nan 0.000 0.553 112 D N -0.688 119.679 120.400 -0.056 0.000 2.795 112 D HA 0.289 4.929 4.640 -0.000 0.000 0.335 112 D C -1.373 174.842 176.300 -0.141 0.000 1.262 112 D CA -0.073 53.871 54.000 -0.092 0.000 0.885 112 D CB 1.092 41.936 40.800 0.073 0.000 1.047 112 D HN -0.035 nan 8.370 nan 0.000 0.500 113 T N 0.393 114.744 114.554 -0.339 0.000 2.841 113 T HA 0.484 4.833 4.350 -0.000 0.000 0.283 113 T C -0.847 173.598 174.700 -0.425 0.000 1.000 113 T CA -0.564 61.424 62.100 -0.187 0.000 0.977 113 T CB 0.986 69.828 68.868 -0.044 0.000 0.979 113 T HN -0.005 nan 8.240 nan 0.000 0.446 114 Y N 0.552 120.927 120.300 0.125 0.000 2.536 114 Y HA 0.661 5.211 4.550 -0.000 0.000 0.347 114 Y C 0.198 176.220 175.900 0.203 0.000 1.000 114 Y CA -1.180 57.012 58.100 0.153 0.000 1.051 114 Y CB 1.639 40.222 38.460 0.205 0.000 1.259 114 Y HN 0.448 nan 8.280 nan 0.000 0.468 115 E N 3.024 123.405 120.200 0.303 0.000 2.256 115 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 115 E C -1.647 175.029 176.600 0.126 0.000 0.877 115 E CA -0.813 55.730 56.400 0.239 0.000 0.757 115 E CB 2.210 31.996 29.700 0.142 0.000 1.183 115 E HN 0.872 nan 8.360 nan 0.000 0.418 116 R N 2.207 122.783 120.500 0.127 0.000 2.626 116 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 116 R C -1.327 175.002 176.300 0.048 0.000 1.031 116 R CA -0.432 55.607 56.100 -0.101 0.000 0.898 116 R CB 1.904 31.795 30.300 -0.682 0.000 1.222 116 R HN 0.449 nan 8.270 nan 0.000 0.455 117 T N 4.179 118.737 114.554 0.007 0.000 2.767 117 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 117 T C -0.953 173.761 174.700 0.024 0.000 0.973 117 T CA -0.415 61.720 62.100 0.058 0.000 0.996 117 T CB 0.976 69.877 68.868 0.056 0.000 0.927 117 T HN 0.242 nan 8.240 nan 0.000 0.456 118 L N 3.221 124.482 121.223 0.063 0.000 2.354 118 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 118 L C -0.669 176.227 176.870 0.043 0.000 1.005 118 L CA -0.722 54.142 54.840 0.042 0.000 0.819 118 L CB 1.954 44.060 42.059 0.078 0.000 1.311 118 L HN 0.517 nan 8.230 nan 0.000 0.423 119 M N 4.154 123.768 119.600 0.024 0.000 2.080 119 M HA 0.446 4.925 4.480 -0.000 0.000 0.350 119 M C -1.258 175.052 176.300 0.016 0.000 1.173 119 M CA -0.367 54.947 55.300 0.023 0.000 1.052 119 M CB 1.138 33.747 32.600 0.015 0.000 1.577 119 M HN 0.209 nan 8.290 nan 0.000 0.455 120 V N 4.113 124.036 119.914 0.015 0.000 2.483 120 V HA 0.279 4.399 4.120 -0.000 0.000 0.297 120 V C -0.317 175.779 176.094 0.004 0.000 1.027 120 V CA -0.810 61.489 62.300 -0.001 0.000 0.855 120 V CB 1.797 33.602 31.823 -0.029 0.000 0.995 120 V HN 0.872 nan 8.190 nan 0.000 0.424 121 D N 4.041 124.443 120.400 0.002 0.000 2.686 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 121 D C 1.339 177.647 176.300 0.013 0.000 1.160 121 D CA 1.709 55.713 54.000 0.006 0.000 0.645 121 D CB -1.075 39.727 40.800 0.004 0.000 1.039 121 D HN 1.505 nan 8.370 nan 0.000 0.423 122 G N -0.239 108.570 108.800 0.014 0.000 2.153 122 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 122 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 122 G C 0.061 174.976 174.900 0.026 0.000 0.994 122 G CA 0.703 45.814 45.100 0.018 0.000 0.698 122 G HN 0.630 nan 8.290 nan 0.000 0.521 123 E N -0.018 120.202 120.200 0.034 0.000 2.272 123 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 123 E C -0.307 176.333 176.600 0.067 0.000 0.877 123 E CA -0.432 55.999 56.400 0.051 0.000 0.755 123 E CB 1.479 31.216 29.700 0.062 0.000 1.192 123 E HN 0.131 nan 8.360 nan 0.000 0.422 124 S N 2.046 117.792 115.700 0.077 0.000 2.549 124 S HA 0.488 4.957 4.470 -0.000 0.000 0.279 124 S C -0.715 173.983 174.600 0.163 0.000 1.321 124 S CA -0.101 58.155 58.200 0.094 0.000 1.054 124 S CB 0.459 63.705 63.200 0.077 0.000 0.899 124 S HN 0.498 nan 8.310 nan 0.000 0.497 125 A N 4.531 127.461 122.820 0.184 0.000 2.357 125 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 125 A C -0.140 177.625 177.584 0.302 0.000 1.121 125 A CA -0.684 51.555 52.037 0.337 0.000 0.742 125 A CB 1.111 20.195 19.000 0.140 0.000 1.181 125 A HN 0.694 nan 8.150 nan 0.000 0.454 126 T N 3.687 118.451 114.554 0.351 0.000 2.728 126 T HA 0.437 4.786 4.350 -0.000 0.000 0.296 126 T C 0.039 174.985 174.700 0.411 0.000 0.940 126 T CA 0.362 62.649 62.100 0.311 0.000 1.013 126 T CB -0.174 68.845 68.868 0.251 0.000 0.912 126 T HN 0.450 nan 8.240 nan 0.000 0.484 127 I N 4.578 125.371 120.570 0.370 0.000 2.321 127 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 127 I C -0.150 176.168 176.117 0.336 0.000 0.998 127 I CA -0.868 60.635 61.300 0.339 0.000 1.227 127 I CB 1.198 39.375 38.000 0.295 0.000 1.368 127 I HN 0.344 nan 8.210 nan 0.000 0.466 128 I N 7.509 128.250 120.570 0.284 0.000 2.297 128 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 128 I C -0.153 176.056 176.117 0.153 0.000 1.033 128 I CA -0.293 61.164 61.300 0.262 0.000 1.253 128 I CB 1.198 39.398 38.000 0.335 0.000 1.396 128 I HN 0.426 nan 8.210 nan 0.000 0.476 129 L N 7.440 128.765 121.223 0.170 0.000 2.272 129 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 129 L C -0.604 176.378 176.870 0.187 0.000 1.032 129 L CA -0.632 54.262 54.840 0.090 0.000 0.810 129 L CB 1.222 43.271 42.059 -0.017 0.000 1.205 129 L HN 0.399 nan 8.230 nan 0.000 0.422 130 L N 4.295 125.584 121.223 0.111 0.000 2.275 130 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 130 L C -0.501 176.468 176.870 0.165 0.000 1.046 130 L CA -0.378 54.546 54.840 0.141 0.000 0.805 130 L CB 1.479 43.600 42.059 0.104 0.000 1.193 130 L HN 0.526 nan 8.230 nan 0.000 0.426 131 D N 4.699 125.234 120.400 0.226 0.000 2.749 131 D HA 0.228 4.868 4.640 -0.000 0.000 0.338 131 D C 0.426 176.850 176.300 0.208 0.000 1.236 131 D CA -0.325 53.811 54.000 0.226 0.000 0.845 131 D CB 0.536 41.505 40.800 0.281 0.000 1.080 131 D HN 0.529 nan 8.370 nan 0.000 0.497 132 M N -1.456 118.266 119.600 0.204 0.000 2.596 132 M HA 0.327 4.807 4.480 -0.000 0.000 0.364 132 M C -0.629 175.786 176.300 0.192 0.000 1.158 132 M CA -0.761 54.633 55.300 0.156 0.000 0.940 132 M CB 0.421 33.081 32.600 0.100 0.000 1.388 132 M HN 0.075 nan 8.290 nan 0.000 0.522 133 W N 3.912 125.243 121.300 0.052 0.000 2.342 133 W HA 0.410 5.070 4.660 0.000 0.000 0.310 133 W C -1.052 175.512 176.519 0.075 0.000 1.128 133 W CA 0.254 57.626 57.345 0.045 0.000 1.322 133 W CB 0.912 30.363 29.460 -0.015 0.000 1.251 133 W HN 0.331 nan 8.180 nan 0.000 0.439 134 E N 3.101 123.269 120.200 -0.052 0.000 2.316 134 E HA 0.209 4.558 4.350 -0.000 0.000 0.258 134 E C 0.450 177.024 176.600 -0.044 0.000 0.952 134 E CA -0.671 55.727 56.400 -0.002 0.000 0.818 134 E CB 1.132 30.815 29.700 -0.029 0.000 1.260 134 E HN 0.378 nan 8.360 nan 0.000 0.416 135 N N 0.158 118.865 118.700 0.011 0.000 2.409 135 N HA -0.028 4.712 4.740 -0.000 0.000 0.174 135 N C 0.466 175.940 175.510 -0.059 0.000 1.037 135 N CA 0.577 53.641 53.050 0.023 0.000 0.898 135 N CB 0.628 39.161 38.487 0.077 0.000 1.010 135 N HN 0.257 nan 8.380 nan 0.000 0.445 140 E N 0.415 120.499 120.200 -0.193 0.000 2.150 140 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 140 E C 1.451 177.919 176.600 -0.220 0.000 0.985 140 E CA 0.869 57.114 56.400 -0.259 0.000 0.814 140 E CB -0.013 29.615 29.700 -0.120 0.000 0.752 140 E HN 0.766 nan 8.360 nan 0.000 0.466 141 W N 0.816 122.065 121.300 -0.085 0.000 2.468 141 W HA -0.059 4.600 4.660 -0.000 0.000 0.262 141 W C 1.238 177.784 176.519 0.045 0.000 1.241 141 W CA -0.007 57.329 57.345 -0.015 0.000 1.232 141 W CB -0.772 28.682 29.460 -0.010 0.000 1.124 141 W HN -0.029 nan 8.180 nan 0.000 0.597 142 L N 1.310 122.046 121.223 -0.813 0.000 2.191 142 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 142 L C 2.636 179.460 176.870 -0.077 0.000 1.103 142 L CA 1.870 56.299 54.840 -0.685 0.000 0.769 142 L CB -1.253 40.335 42.059 -0.784 0.000 0.908 142 L HN -0.088 nan 8.230 nan 0.000 0.438 143 H N -0.604 118.285 119.070 -0.302 0.000 2.299 143 H HA -0.096 4.459 4.556 -0.000 0.000 0.302 143 H C 1.929 177.336 175.328 0.132 0.000 1.078 143 H CA 1.575 57.445 56.048 -0.297 0.000 1.323 143 H CB -0.232 29.250 29.762 -0.466 0.000 1.381 143 H HN 0.275 nan 8.280 nan 0.000 0.498 144 D N -0.742 119.819 120.400 0.268 0.000 2.144 144 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 144 D C 2.154 178.638 176.300 0.306 0.000 0.984 144 D CA 1.232 55.392 54.000 0.267 0.000 0.834 144 D CB -0.393 40.549 40.800 0.236 0.000 0.955 144 D HN 0.484 nan 8.370 nan 0.000 0.465 145 H N 0.312 119.539 119.070 0.261 0.000 2.290 145 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 145 H C 2.139 177.619 175.328 0.252 0.000 1.087 145 H CA 2.045 58.260 56.048 0.278 0.000 1.291 145 H CB -0.501 29.447 29.762 0.309 0.000 1.369 145 H HN 0.062 nan 8.280 nan 0.000 0.492 146 C N -0.033 119.401 119.300 0.224 0.000 2.413 146 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 146 C C 2.806 177.981 174.990 0.308 0.000 1.248 146 C CA 1.288 60.451 59.018 0.241 0.000 1.742 146 C CB -1.026 27.015 27.740 0.501 0.000 2.017 146 C HN 0.622 nan 8.230 nan 0.000 0.481 147 M N 0.027 119.815 119.600 0.313 0.000 2.374 147 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 147 M C 1.947 178.335 176.300 0.147 0.000 1.067 147 M CA 1.461 56.867 55.300 0.177 0.000 1.103 147 M CB -0.502 32.188 32.600 0.150 0.000 1.402 147 M HN 0.291 nan 8.290 nan 0.000 0.444 148 Q N -1.545 118.340 119.800 0.141 0.000 2.394 148 Q HA 0.112 4.452 4.340 -0.000 0.000 0.218 148 Q C 1.775 177.823 176.000 0.079 0.000 0.907 148 Q CA 0.884 56.748 55.803 0.101 0.000 0.919 148 Q CB 0.175 28.973 28.738 0.101 0.000 1.051 148 Q HN 0.456 nan 8.270 nan 0.000 0.538 149 V N -2.887 117.032 119.914 0.008 0.000 3.354 149 V HA 0.415 4.535 4.120 -0.000 0.000 0.258 149 V C 0.985 177.074 176.094 -0.008 0.000 1.159 149 V CA 0.480 62.759 62.300 -0.035 0.000 1.125 149 V CB -0.473 31.235 31.823 -0.191 0.000 0.774 149 V HN 0.108 nan 8.190 nan 0.000 0.464 150 G N 0.456 109.260 108.800 0.006 0.000 2.432 150 G HA2 0.320 4.280 3.960 -0.000 0.000 0.257 150 G HA3 0.320 4.280 3.960 -0.000 0.000 0.257 150 G C 0.091 174.957 174.900 -0.057 0.000 1.238 150 G CA 0.119 45.090 45.100 -0.215 0.000 0.838 150 G HN 0.275 nan 8.290 nan 0.000 0.547 151 D N 0.497 120.823 120.400 -0.124 0.000 2.289 151 D HA 0.211 4.851 4.640 -0.000 0.000 0.207 151 D C 1.179 177.470 176.300 -0.014 0.000 0.966 151 D CA 1.296 55.266 54.000 -0.049 0.000 0.868 151 D CB 0.545 41.284 40.800 -0.101 0.000 0.943 151 D HN 0.552 nan 8.370 nan 0.000 0.514 152 A N -0.328 122.400 122.820 -0.154 0.000 2.604 152 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 152 A C -1.927 175.441 177.584 -0.360 0.000 1.067 152 A CA -0.662 51.318 52.037 -0.096 0.000 0.683 152 A CB 1.167 20.118 19.000 -0.083 0.000 1.281 152 A HN -0.020 nan 8.150 nan 0.000 0.407 153 Y N 0.004 120.250 120.300 -0.091 0.000 2.457 153 Y HA 0.604 5.154 4.550 -0.001 0.000 0.343 153 Y C -0.435 175.385 175.900 -0.133 0.000 0.994 153 Y CA -0.601 57.428 58.100 -0.118 0.000 1.031 153 Y CB 2.313 40.691 38.460 -0.136 0.000 1.246 153 Y HN 0.564 nan 8.280 nan 0.000 0.449 154 L N 5.362 126.559 121.223 -0.043 0.000 2.295 154 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 154 L C -0.865 175.968 176.870 -0.062 0.000 1.018 154 L CA -0.388 54.395 54.840 -0.096 0.000 0.841 154 L CB 0.877 42.815 42.059 -0.202 0.000 1.218 154 L HN 0.539 nan 8.230 nan 0.000 0.424 155 I N 4.244 124.802 120.570 -0.020 0.000 2.291 155 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 155 I C -0.196 175.955 176.117 0.056 0.000 1.050 155 I CA -0.548 60.742 61.300 -0.017 0.000 1.245 155 I CB 1.352 39.347 38.000 -0.008 0.000 1.405 155 I HN 0.227 nan 8.210 nan 0.000 0.478 156 V N 7.458 127.384 119.914 0.020 0.000 2.427 156 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 156 V C -0.424 175.759 176.094 0.148 0.000 1.034 156 V CA -0.606 61.710 62.300 0.026 0.000 0.893 156 V CB 1.086 32.888 31.823 -0.034 0.000 0.982 156 V HN 0.621 nan 8.190 nan 0.000 0.452 157 Y N 1.701 122.056 120.300 0.092 0.000 2.665 157 Y HA 0.829 5.379 4.550 -0.001 0.000 0.336 157 Y C -0.076 175.887 175.900 0.106 0.000 1.085 157 Y CA -1.291 56.886 58.100 0.128 0.000 1.096 157 Y CB 1.757 40.359 38.460 0.237 0.000 1.301 157 Y HN 0.463 nan 8.280 nan 0.000 0.493 158 S N 1.006 116.843 115.700 0.229 0.000 2.451 158 S HA 0.330 4.799 4.470 -0.000 0.000 0.301 158 S C 0.810 175.549 174.600 0.231 0.000 1.116 158 S CA -0.586 57.673 58.200 0.097 0.000 1.093 158 S CB 0.225 63.485 63.200 0.100 0.000 1.017 158 S HN 0.866 nan 8.310 nan 0.000 0.482 159 I N 3.169 123.789 120.570 0.083 0.000 2.567 159 I HA 0.013 4.183 4.170 -0.000 0.000 0.257 159 I C 1.774 177.943 176.117 0.086 0.000 1.184 159 I CA 1.669 63.048 61.300 0.132 0.000 1.451 159 I CB -0.815 37.216 38.000 0.050 0.000 1.089 159 I HN 0.695 nan 8.210 nan 0.000 0.441 160 T N -2.270 112.327 114.554 0.070 0.000 3.278 160 T HA 0.159 4.509 4.350 -0.000 0.000 0.251 160 T C 0.195 174.936 174.700 0.069 0.000 1.039 160 T CA -0.293 61.838 62.100 0.052 0.000 0.935 160 T CB -0.566 68.323 68.868 0.035 0.000 1.034 160 T HN 0.462 nan 8.240 nan 0.000 0.575 161 D N 0.291 120.755 120.400 0.107 0.000 2.318 161 D HA 0.242 4.882 4.640 -0.000 0.000 0.233 161 D C 0.939 177.331 176.300 0.153 0.000 1.348 161 D CA -0.545 53.527 54.000 0.119 0.000 0.983 161 D CB 1.086 41.961 40.800 0.126 0.000 1.416 161 D HN -0.143 nan 8.370 nan 0.000 0.558 162 R N 1.711 122.278 120.500 0.111 0.000 2.096 162 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 162 R C 1.725 178.122 176.300 0.163 0.000 1.139 162 R CA 1.652 57.830 56.100 0.131 0.000 0.952 162 R CB -0.463 29.889 30.300 0.087 0.000 0.854 162 R HN 0.494 nan 8.270 nan 0.000 0.436 163 A N 0.852 123.743 122.820 0.118 0.000 1.972 163 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 163 A C 2.308 179.960 177.584 0.112 0.000 1.169 163 A CA 1.986 54.081 52.037 0.098 0.000 0.635 163 A CB -0.496 18.551 19.000 0.077 0.000 0.810 163 A HN 0.521 nan 8.150 nan 0.000 0.446 164 S N -1.124 114.669 115.700 0.155 0.000 2.383 164 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 164 S C 1.810 176.534 174.600 0.207 0.000 1.026 164 S CA 1.348 59.661 58.200 0.187 0.000 0.981 164 S CB -0.700 62.637 63.200 0.228 0.000 0.818 164 S HN 0.540 nan 8.310 nan 0.000 0.472 165 F N 2.758 122.708 119.950 -0.000 0.000 2.146 165 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 165 F C 2.188 177.892 175.800 -0.161 0.000 1.096 165 F CA 1.617 59.452 58.000 -0.274 0.000 1.275 165 F CB -0.458 38.289 39.000 -0.420 0.000 1.008 165 F HN 0.246 nan 8.300 nan 0.000 0.480 166 E N -0.226 119.894 120.200 -0.134 0.000 2.107 166 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 166 E C 1.999 178.524 176.600 -0.126 0.000 0.982 166 E CA 0.939 57.224 56.400 -0.192 0.000 0.809 166 E CB -0.165 29.506 29.700 -0.050 0.000 0.756 166 E HN 0.139 nan 8.360 nan 0.000 0.459 167 K N 1.535 121.910 120.400 -0.041 0.000 2.103 167 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 167 K C 1.871 178.445 176.600 -0.044 0.000 1.048 167 K CA 1.432 57.715 56.287 -0.008 0.000 0.930 167 K CB -0.390 32.144 32.500 0.056 0.000 0.716 167 K HN 0.114 nan 8.250 nan 0.000 0.444 168 A N -0.134 122.652 122.820 -0.058 0.000 1.940 168 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 168 A C 2.184 179.715 177.584 -0.089 0.000 1.176 168 A CA 2.213 54.223 52.037 -0.045 0.000 0.631 168 A CB -0.767 18.254 19.000 0.034 0.000 0.814 168 A HN 0.400 nan 8.150 nan 0.000 0.446 169 S N -0.571 115.068 115.700 -0.101 0.000 2.368 169 S HA -0.167 4.302 4.470 -0.000 0.000 0.224 169 S C 1.893 176.362 174.600 -0.219 0.000 1.029 169 S CA 1.309 59.472 58.200 -0.063 0.000 0.988 169 S CB -0.295 62.957 63.200 0.087 0.000 0.838 169 S HN 0.767 nan 8.310 nan 0.000 0.462 170 E N 1.328 121.446 120.200 -0.138 0.000 2.051 170 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 170 E C 1.922 178.436 176.600 -0.143 0.000 0.991 170 E CA 1.011 57.343 56.400 -0.113 0.000 0.799 170 E CB -0.229 29.441 29.700 -0.049 0.000 0.748 170 E HN 0.438 nan 8.360 nan 0.000 0.449 171 L N 0.474 121.605 121.223 -0.152 0.000 2.083 171 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 171 L C 2.946 179.636 176.870 -0.300 0.000 1.083 171 L CA 0.901 55.618 54.840 -0.206 0.000 0.752 171 L CB -0.516 41.391 42.059 -0.254 0.000 0.899 171 L HN 0.124 nan 8.230 nan 0.000 0.433 172 R N 0.917 121.190 120.500 -0.379 0.000 2.073 172 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 172 R C 2.228 178.256 176.300 -0.454 0.000 1.134 172 R CA 1.740 57.531 56.100 -0.515 0.000 0.952 172 R CB -0.500 29.244 30.300 -0.927 0.000 0.850 172 R HN 0.332 nan 8.270 nan 0.000 0.433 173 I N 0.784 121.107 120.570 -0.413 0.000 2.163 173 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 173 I C 2.828 178.831 176.117 -0.189 0.000 1.085 173 I CA 1.382 62.520 61.300 -0.270 0.000 1.347 173 I CB -0.399 37.479 38.000 -0.202 0.000 1.044 173 I HN 0.296 nan 8.210 nan 0.000 0.408 174 Q N 0.441 120.142 119.800 -0.165 0.000 2.112 174 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 174 Q C 2.322 178.240 176.000 -0.137 0.000 0.987 174 Q CA 1.914 57.653 55.803 -0.107 0.000 0.858 174 Q CB -0.150 28.552 28.738 -0.060 0.000 0.905 174 Q HN 0.429 nan 8.270 nan 0.000 0.420 175 L N 0.573 121.659 121.223 -0.228 0.000 2.056 175 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 175 L C 2.353 179.082 176.870 -0.235 0.000 1.078 175 L CA 1.684 56.345 54.840 -0.299 0.000 0.749 175 L CB -0.432 41.334 42.059 -0.489 0.000 0.901 175 L HN 0.067 nan 8.230 nan 0.000 0.433 176 R N -0.786 119.585 120.500 -0.215 0.000 2.096 176 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 176 R C 2.301 178.537 176.300 -0.106 0.000 1.127 176 R CA 1.197 57.203 56.100 -0.156 0.000 0.968 176 R CB -0.059 30.146 30.300 -0.157 0.000 0.861 176 R HN 0.355 nan 8.270 nan 0.000 0.440 177 R N -0.325 120.117 120.500 -0.096 0.000 2.090 177 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 177 R C 2.047 178.321 176.300 -0.043 0.000 1.110 177 R CA 1.185 57.249 56.100 -0.059 0.000 0.973 177 R CB -0.519 29.753 30.300 -0.047 0.000 0.869 177 R HN 0.213 nan 8.270 nan 0.000 0.440 178 A N 1.212 124.001 122.820 -0.052 0.000 2.067 178 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 178 A C 1.023 178.590 177.584 -0.028 0.000 1.158 178 A CA 0.940 52.960 52.037 -0.029 0.000 0.661 178 A CB 0.114 19.096 19.000 -0.029 0.000 0.801 178 A HN 0.054 nan 8.150 nan 0.000 0.452 179 R N -0.604 119.865 120.500 -0.051 0.000 2.701 179 R HA 0.159 4.499 4.340 -0.000 0.000 0.281 179 R C 0.582 176.861 176.300 -0.035 0.000 1.367 179 R CA -0.166 55.911 56.100 -0.037 0.000 1.510 179 R CB -0.180 30.090 30.300 -0.051 0.000 1.306 179 R HN 0.675 nan 8.270 nan 0.000 0.682 180 Q N 0.883 120.667 119.800 -0.027 0.000 2.112 180 Q HA -0.151 4.188 4.340 -0.000 0.000 0.206 180 Q C 0.913 176.902 176.000 -0.018 0.000 0.987 180 Q CA 2.556 58.344 55.803 -0.025 0.000 0.858 180 Q CB 0.341 29.069 28.738 -0.017 0.000 0.905 180 Q HN 0.383 nan 8.270 nan 0.000 0.420 181 T N -3.083 111.465 114.554 -0.010 0.000 3.069 181 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 181 T C -0.093 174.606 174.700 -0.001 0.000 1.053 181 T CA -0.306 61.792 62.100 -0.004 0.000 0.964 181 T CB 0.250 69.119 68.868 0.001 0.000 1.005 181 T HN 0.151 nan 8.240 nan 0.000 0.532 182 E N 1.467 121.666 120.200 -0.003 0.000 2.195 182 E HA 0.371 4.721 4.350 -0.000 0.000 0.271 182 E C -1.304 175.296 176.600 -0.000 0.000 0.923 182 E CA -0.889 55.513 56.400 0.004 0.000 0.790 182 E CB 1.296 31.004 29.700 0.013 0.000 1.155 182 E HN 0.039 nan 8.360 nan 0.000 0.402 183 D N 3.323 123.727 120.400 0.008 0.000 2.483 183 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 183 D C -0.670 175.642 176.300 0.019 0.000 1.173 183 D CA -0.360 53.645 54.000 0.009 0.000 0.964 183 D CB 0.063 40.871 40.800 0.012 0.000 1.046 183 D HN 0.255 nan 8.370 nan 0.000 0.517 184 I N 4.757 125.336 120.570 0.015 0.000 2.396 184 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 184 I C -1.932 174.214 176.117 0.048 0.000 1.056 184 I CA -2.455 58.872 61.300 0.045 0.000 1.365 184 I CB 0.563 38.584 38.000 0.034 0.000 1.407 184 I HN 0.162 nan 8.210 nan 0.000 0.509 185 P HA 0.330 nan 4.420 nan 0.000 0.267 185 P C -0.547 176.791 177.300 0.062 0.000 1.209 185 P CA 0.191 63.317 63.100 0.044 0.000 0.763 185 P CB 0.567 32.284 31.700 0.028 0.000 0.816 186 I N 3.633 124.231 120.570 0.047 0.000 2.619 186 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 186 I C -0.237 175.903 176.117 0.039 0.000 1.100 186 I CA -0.768 60.565 61.300 0.055 0.000 1.043 186 I CB 2.211 40.240 38.000 0.048 0.000 1.239 186 I HN 0.109 nan 8.210 nan 0.000 0.420 187 I N 5.778 126.356 120.570 0.012 0.000 2.436 187 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 187 I C -0.882 175.262 176.117 0.045 0.000 1.010 187 I CA -0.821 60.481 61.300 0.003 0.000 1.098 187 I CB 2.138 40.081 38.000 -0.096 0.000 1.266 187 I HN 0.304 nan 8.210 nan 0.000 0.434 188 L N 8.556 129.869 121.223 0.151 0.000 2.265 188 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 188 L C -0.699 176.283 176.870 0.187 0.000 1.058 188 L CA -0.036 54.969 54.840 0.275 0.000 0.809 188 L CB 1.186 43.521 42.059 0.460 0.000 1.179 188 L HN 0.319 nan 8.230 nan 0.000 0.429 189 V N 5.128 125.086 119.914 0.074 0.000 2.350 189 V HA 0.508 4.627 4.120 -0.000 0.000 0.285 189 V C 0.663 176.501 176.094 -0.426 0.000 1.014 189 V CA -0.484 61.699 62.300 -0.194 0.000 0.831 189 V CB 1.247 32.946 31.823 -0.206 0.000 1.000 189 V HN 0.902 nan 8.190 nan 0.000 0.433 190 G N 3.274 111.722 108.800 -0.585 0.000 2.530 190 G HA2 0.286 4.246 3.960 -0.000 0.000 0.313 190 G HA3 0.286 4.246 3.960 -0.000 0.000 0.313 190 G C -0.143 174.454 174.900 -0.506 0.000 0.971 190 G CA -0.227 44.273 45.100 -1.000 0.000 1.237 190 G HN 0.630 nan 8.290 nan 0.000 0.446 191 N N 1.309 119.752 118.700 -0.428 0.000 2.434 191 N HA 0.266 5.006 4.740 -0.000 0.000 0.266 191 N C 0.703 176.136 175.510 -0.127 0.000 1.223 191 N CA -0.383 52.542 53.050 -0.207 0.000 0.972 191 N CB 0.402 38.804 38.487 -0.141 0.000 1.207 191 N HN 0.498 nan 8.380 nan 0.000 0.525 192 K N -1.097 119.261 120.400 -0.070 0.000 3.299 192 K HA -0.149 4.171 4.320 -0.000 0.000 0.284 192 K C 0.443 177.023 176.600 -0.034 0.000 1.235 192 K CA 0.741 57.006 56.287 -0.036 0.000 0.833 192 K CB -2.386 30.102 32.500 -0.019 0.000 1.330 192 K HN 0.653 nan 8.250 nan 0.000 0.510 193 S N 0.351 116.026 115.700 -0.041 0.000 2.474 193 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 193 S C 1.516 176.086 174.600 -0.050 0.000 0.997 193 S CA 1.280 59.456 58.200 -0.039 0.000 0.949 193 S CB -0.173 63.007 63.200 -0.033 0.000 0.766 193 S HN 0.497 nan 8.310 nan 0.000 0.517 194 D N 1.226 121.597 120.400 -0.048 0.000 2.219 194 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 194 D C 0.655 176.935 176.300 -0.035 0.000 0.970 194 D CA 0.407 54.377 54.000 -0.051 0.000 0.851 194 D CB -0.353 40.423 40.800 -0.040 0.000 0.943 194 D HN 0.336 nan 8.370 nan 0.000 0.488 195 L N 2.145 123.354 121.223 -0.023 0.000 2.533 195 L HA 0.053 4.393 4.340 -0.000 0.000 0.239 195 L C 1.514 178.376 176.870 -0.014 0.000 1.376 195 L CA -0.235 54.597 54.840 -0.014 0.000 1.240 195 L CB -0.293 41.763 42.059 -0.005 0.000 1.487 195 L HN -0.129 nan 8.230 nan 0.000 0.419 196 V N 0.826 120.727 119.914 -0.021 0.000 2.287 196 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 196 V C 2.275 178.360 176.094 -0.014 0.000 1.053 196 V CA 1.821 64.109 62.300 -0.021 0.000 1.027 196 V CB -0.519 31.288 31.823 -0.027 0.000 0.646 196 V HN 0.609 nan 8.190 nan 0.000 0.447 197 R N -0.681 119.812 120.500 -0.011 0.000 2.280 197 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 197 R C 1.781 178.078 176.300 -0.004 0.000 1.043 197 R CA 1.163 57.258 56.100 -0.008 0.000 1.006 197 R CB -0.648 29.648 30.300 -0.007 0.000 0.885 197 R HN 0.510 nan 8.270 nan 0.000 0.467 198 C N 0.025 119.324 119.300 -0.002 0.000 2.906 198 C HA 0.232 4.692 4.460 -0.000 0.000 0.274 198 C C 0.948 175.940 174.990 0.005 0.000 1.257 198 C CA -0.977 58.043 59.018 0.003 0.000 1.695 198 C CB -1.032 26.712 27.740 0.007 0.000 1.958 198 C HN 0.371 nan 8.230 nan 0.000 0.619 199 R N 2.246 122.746 120.500 -0.001 0.000 2.504 199 R HA -0.040 4.300 4.340 -0.000 0.000 0.291 199 R C 0.577 176.873 176.300 -0.008 0.000 0.974 199 R CA 1.067 57.166 56.100 -0.002 0.000 1.077 199 R CB 0.272 30.567 30.300 -0.009 0.000 0.926 199 R HN 0.556 nan 8.270 nan 0.000 0.407 200 E N 2.379 122.573 120.200 -0.010 0.000 2.453 200 E HA 0.081 4.431 4.350 -0.000 0.000 0.211 200 E C -0.571 175.986 176.600 -0.072 0.000 0.897 200 E CA 0.026 56.412 56.400 -0.023 0.000 1.063 200 E CB 1.130 30.831 29.700 0.002 0.000 1.080 200 E HN 0.316 nan 8.360 nan 0.000 0.512 201 V N 2.549 122.400 119.914 -0.104 0.000 2.417 201 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 201 V C 0.223 176.211 176.094 -0.177 0.000 1.024 201 V CA -0.876 61.268 62.300 -0.261 0.000 0.861 201 V CB 1.433 32.961 31.823 -0.493 0.000 0.985 201 V HN 0.151 nan 8.190 nan 0.000 0.436 202 S N 3.734 119.318 115.700 -0.192 0.000 2.632 202 S HA 0.356 4.826 4.470 -0.000 0.000 0.267 202 S C 1.138 175.675 174.600 -0.106 0.000 1.276 202 S CA -0.499 57.633 58.200 -0.113 0.000 0.998 202 S CB 1.610 64.751 63.200 -0.098 0.000 0.953 202 S HN 0.354 nan 8.310 nan 0.000 0.547 203 V N 2.126 122.025 119.914 -0.025 0.000 2.287 203 V HA -0.181 3.938 4.120 -0.000 0.000 0.248 203 V C 2.804 178.817 176.094 -0.136 0.000 1.053 203 V CA 2.488 64.806 62.300 0.030 0.000 1.027 203 V CB -1.444 30.438 31.823 0.098 0.000 0.646 203 V HN 0.980 nan 8.190 nan 0.000 0.447 204 S N -0.815 114.813 115.700 -0.120 0.000 2.383 204 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 204 S C 1.931 176.404 174.600 -0.213 0.000 1.030 204 S CA 1.652 59.762 58.200 -0.150 0.000 1.002 204 S CB -0.287 62.855 63.200 -0.097 0.000 0.829 204 S HN 0.688 nan 8.310 nan 0.000 0.467 205 E N 0.430 120.494 120.200 -0.226 0.000 2.072 205 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 205 E C 2.433 178.888 176.600 -0.243 0.000 0.985 205 E CA 0.800 57.070 56.400 -0.217 0.000 0.801 205 E CB -0.399 29.122 29.700 -0.299 0.000 0.750 205 E HN 0.552 nan 8.360 nan 0.000 0.452 206 G N 1.308 109.842 108.800 -0.444 0.000 2.446 206 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 206 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 206 G C 1.541 175.806 174.900 -1.058 0.000 1.168 206 G CA 0.661 45.359 45.100 -0.670 0.000 0.771 206 G HN 0.106 nan 8.290 nan 0.000 0.551 207 R N 0.459 120.309 120.500 -1.083 0.000 2.080 207 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 207 R C 3.069 179.165 176.300 -0.339 0.000 1.137 207 R CA 1.374 57.110 56.100 -0.608 0.000 0.943 207 R CB -0.513 29.594 30.300 -0.321 0.000 0.846 207 R HN 0.356 nan 8.270 nan 0.000 0.431 208 A N 0.451 123.104 122.820 -0.279 0.000 1.940 208 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 208 A C 2.430 179.848 177.584 -0.277 0.000 1.176 208 A CA 1.655 53.567 52.037 -0.209 0.000 0.631 208 A CB -1.032 17.876 19.000 -0.154 0.000 0.814 208 A HN 0.599 nan 8.150 nan 0.000 0.446 209 C N -0.777 118.310 119.300 -0.354 0.000 2.453 209 C HA 0.117 4.577 4.460 -0.000 0.000 0.277 209 C C 3.163 177.646 174.990 -0.844 0.000 1.262 209 C CA 1.215 59.840 59.018 -0.655 0.000 1.718 209 C CB -1.327 26.084 27.740 -0.547 0.000 2.031 209 C HN 0.684 nan 8.230 nan 0.000 0.480 210 A N 0.021 122.579 122.820 -0.437 0.000 1.908 210 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 210 A C 2.338 179.857 177.584 -0.110 0.000 1.181 210 A CA 2.292 54.225 52.037 -0.173 0.000 0.627 210 A CB -0.896 18.123 19.000 0.032 0.000 0.818 210 A HN 0.488 nan 8.150 nan 0.000 0.445 211 V N -0.422 119.409 119.914 -0.139 0.000 2.287 211 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 211 V C 2.578 178.635 176.094 -0.063 0.000 1.053 211 V CA 2.054 64.308 62.300 -0.077 0.000 1.027 211 V CB -0.825 30.950 31.823 -0.079 0.000 0.646 211 V HN 0.378 nan 8.190 nan 0.000 0.447 212 V N -0.512 119.319 119.914 -0.138 0.000 2.332 212 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 212 V C 2.101 178.286 176.094 0.152 0.000 1.055 212 V CA 2.273 64.542 62.300 -0.053 0.000 1.038 212 V CB -0.723 31.022 31.823 -0.130 0.000 0.651 212 V HN 0.533 nan 8.190 nan 0.000 0.450 213 F N -0.528 119.396 119.950 -0.043 0.000 2.661 213 F HA 0.006 4.533 4.527 0.000 0.000 0.298 213 F C 1.526 177.310 175.800 -0.028 0.000 1.137 213 F CA 0.589 58.563 58.000 -0.043 0.000 1.454 213 F CB -0.028 38.945 39.000 -0.045 0.000 1.103 213 F HN 0.289 nan 8.300 nan 0.000 0.577 214 D N 0.290 120.785 120.400 0.158 0.000 2.907 214 D HA -0.203 4.437 4.640 -0.000 0.000 0.226 214 D C -0.192 176.165 176.300 0.094 0.000 1.141 214 D CA 0.640 54.694 54.000 0.090 0.000 0.779 214 D CB -1.221 39.619 40.800 0.066 0.000 1.095 214 D HN 0.348 nan 8.370 nan 0.000 0.430 215 C N -1.924 117.452 119.300 0.126 0.000 3.017 215 C HA 0.877 5.337 4.460 -0.000 0.000 0.380 215 C C 0.236 175.291 174.990 0.108 0.000 1.583 215 C CA -1.200 57.887 59.018 0.115 0.000 1.616 215 C CB 1.705 29.536 27.740 0.152 0.000 2.145 215 C HN 0.121 nan 8.230 nan 0.000 0.466 216 K N 0.115 120.576 120.400 0.101 0.000 2.106 216 K HA 0.645 4.965 4.320 -0.000 0.000 0.246 216 K C -1.326 175.384 176.600 0.185 0.000 0.987 216 K CA -0.018 56.331 56.287 0.104 0.000 0.904 216 K CB 1.341 33.865 32.500 0.039 0.000 1.071 216 K HN 0.777 nan 8.250 nan 0.000 0.453 217 F N 1.290 121.245 119.950 0.008 0.000 2.556 217 F HA 0.607 5.133 4.527 -0.001 0.000 0.314 217 F C -1.130 174.666 175.800 -0.007 0.000 1.106 217 F CA -1.073 56.940 58.000 0.022 0.000 0.911 217 F CB 1.131 40.152 39.000 0.036 0.000 1.190 217 F HN 0.428 nan 8.300 nan 0.000 0.448 218 I N 3.954 123.954 120.570 -0.949 0.000 2.913 218 I HA 0.336 4.506 4.170 -0.000 0.000 0.302 218 I C -1.529 173.972 176.117 -1.026 0.000 1.246 218 I CA -0.529 60.240 61.300 -0.884 0.000 1.010 218 I CB 2.377 40.124 38.000 -0.422 0.000 1.259 218 I HN 0.622 nan 8.210 nan 0.000 0.434 219 E N 3.862 123.660 120.200 -0.670 0.000 2.166 219 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 219 E C -1.014 175.465 176.600 -0.201 0.000 0.941 219 E CA -0.519 55.655 56.400 -0.378 0.000 0.784 219 E CB 2.017 31.609 29.700 -0.179 0.000 1.115 219 E HN 0.616 nan 8.360 nan 0.000 0.399 220 T N -0.874 113.578 114.554 -0.170 0.000 2.926 220 T HA 0.520 4.870 4.350 -0.000 0.000 0.289 220 T C -0.252 174.435 174.700 -0.021 0.000 1.054 220 T CA -0.932 61.119 62.100 -0.081 0.000 1.015 220 T CB 1.781 70.576 68.868 -0.121 0.000 1.167 220 T HN 0.207 nan 8.240 nan 0.000 0.526 221 S N -0.358 115.366 115.700 0.040 0.000 2.745 221 S HA 0.570 5.040 4.470 -0.000 0.000 0.283 221 S C 1.071 175.689 174.600 0.029 0.000 1.170 221 S CA -0.252 57.962 58.200 0.025 0.000 1.119 221 S CB 0.287 63.507 63.200 0.033 0.000 1.035 221 S HN 1.050 nan 8.310 nan 0.000 0.483 222 A N 4.454 127.279 122.820 0.008 0.000 2.015 222 A HA 0.227 4.547 4.320 -0.000 0.000 0.219 222 A C 2.252 179.848 177.584 0.020 0.000 1.163 222 A CA 1.579 53.628 52.037 0.019 0.000 0.646 222 A CB -0.882 18.127 19.000 0.015 0.000 0.806 222 A HN 1.169 nan 8.150 nan 0.000 0.448 223 A N -0.585 122.244 122.820 0.015 0.000 1.877 223 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 223 A C 1.826 179.419 177.584 0.016 0.000 1.186 223 A CA 1.935 53.980 52.037 0.013 0.000 0.620 223 A CB -0.556 18.448 19.000 0.007 0.000 0.822 223 A HN 0.548 nan 8.150 nan 0.000 0.443 224 V N -0.704 119.225 119.914 0.024 0.000 3.621 224 V HA 0.053 4.173 4.120 -0.000 0.000 0.285 224 V C 0.390 176.515 176.094 0.051 0.000 1.346 224 V CA 0.595 62.914 62.300 0.031 0.000 1.104 224 V CB -1.016 30.822 31.823 0.025 0.000 0.913 224 V HN 0.691 nan 8.190 nan 0.000 0.432 225 Q N -0.046 119.784 119.800 0.050 0.000 2.487 225 Q HA -0.247 4.093 4.340 -0.000 0.000 0.279 225 Q C 0.345 176.381 176.000 0.061 0.000 1.228 225 Q CA 0.591 56.422 55.803 0.047 0.000 0.873 225 Q CB -1.537 27.218 28.738 0.029 0.000 1.260 225 Q HN 0.810 nan 8.270 nan 0.000 0.471 226 H N 0.971 120.031 119.070 -0.017 0.000 2.668 226 H HA 0.100 4.656 4.556 -0.001 0.000 0.303 226 H C 0.791 176.094 175.328 -0.040 0.000 1.074 226 H CA 0.394 56.425 56.048 -0.027 0.000 1.406 226 H CB 0.573 30.316 29.762 -0.033 0.000 1.442 226 H HN 0.278 nan 8.280 nan 0.000 0.482 227 N N 3.204 121.604 118.700 -0.499 0.000 2.778 227 N HA -0.211 4.528 4.740 -0.000 0.000 0.249 227 N C 1.334 176.750 175.510 -0.156 0.000 1.069 227 N CA 1.071 53.919 53.050 -0.337 0.000 0.831 227 N CB -1.401 36.884 38.487 -0.337 0.000 1.142 227 N HN 0.361 nan 8.380 nan 0.000 0.573 228 V N 0.440 120.314 119.914 -0.066 0.000 2.379 228 V HA -0.182 3.937 4.120 -0.000 0.000 0.245 228 V C 2.460 178.646 176.094 0.153 0.000 1.044 228 V CA 2.152 64.483 62.300 0.051 0.000 1.036 228 V CB -0.291 31.601 31.823 0.115 0.000 0.664 228 V HN 0.419 nan 8.190 nan 0.000 0.453 229 K N 0.351 120.801 120.400 0.084 0.000 2.032 229 K HA -0.276 4.043 4.320 -0.000 0.000 0.209 229 K C 2.090 178.722 176.600 0.053 0.000 1.048 229 K CA 2.148 58.490 56.287 0.091 0.000 0.927 229 K CB -0.112 32.402 32.500 0.023 0.000 0.712 229 K HN 0.400 nan 8.250 nan 0.000 0.441 230 E N 0.824 121.005 120.200 -0.032 0.000 2.153 230 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 230 E C 1.717 178.257 176.600 -0.100 0.000 0.988 230 E CA 0.913 57.271 56.400 -0.070 0.000 0.811 230 E CB -0.214 29.418 29.700 -0.114 0.000 0.746 230 E HN 0.276 nan 8.360 nan 0.000 0.466 231 L N -0.465 120.671 121.223 -0.144 0.000 1.994 231 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 231 L C 1.802 178.463 176.870 -0.348 0.000 1.071 231 L CA 1.813 56.475 54.840 -0.296 0.000 0.745 231 L CB -0.567 41.232 42.059 -0.433 0.000 0.892 231 L HN 0.089 nan 8.230 nan 0.000 0.431 232 F N -0.032 119.864 119.950 -0.091 0.000 2.293 232 F HA -0.047 4.479 4.527 -0.000 0.000 0.297 232 F C 2.405 178.149 175.800 -0.093 0.000 1.089 232 F CA 1.118 59.058 58.000 -0.100 0.000 1.377 232 F CB -0.347 38.638 39.000 -0.024 0.000 1.051 232 F HN 0.175 nan 8.300 nan 0.000 0.511 233 E N 0.148 120.397 120.200 0.082 0.000 2.051 233 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 233 E C 2.621 179.183 176.600 -0.064 0.000 0.991 233 E CA 1.021 57.421 56.400 -0.001 0.000 0.799 233 E CB -0.615 29.084 29.700 -0.002 0.000 0.748 233 E HN 0.446 nan 8.360 nan 0.000 0.449 234 G N 1.323 110.072 108.800 -0.086 0.000 2.440 234 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 234 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 234 G C 1.597 176.426 174.900 -0.119 0.000 1.154 234 G CA 0.747 45.785 45.100 -0.103 0.000 0.767 234 G HN 0.170 nan 8.290 nan 0.000 0.552 235 I N 0.359 120.836 120.570 -0.155 0.000 2.315 235 I HA -0.051 4.118 4.170 -0.000 0.000 0.248 235 I C 2.741 178.751 176.117 -0.178 0.000 1.117 235 I CA 0.697 61.902 61.300 -0.158 0.000 1.404 235 I CB -0.034 37.848 38.000 -0.197 0.000 1.071 235 I HN 0.045 nan 8.210 nan 0.000 0.419 236 V N 0.578 120.347 119.914 -0.242 0.000 2.358 236 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 236 V C 2.676 178.610 176.094 -0.266 0.000 1.047 236 V CA 2.057 64.087 62.300 -0.450 0.000 1.035 236 V CB -0.788 30.725 31.823 -0.517 0.000 0.658 236 V HN 0.390 nan 8.190 nan 0.000 0.452 237 R N -0.550 119.859 120.500 -0.151 0.000 2.091 237 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 237 R C 2.475 178.746 176.300 -0.048 0.000 1.136 237 R CA 1.472 57.525 56.100 -0.079 0.000 0.959 237 R CB -0.114 30.151 30.300 -0.059 0.000 0.856 237 R HN 0.475 nan 8.270 nan 0.000 0.437 238 Q N -0.185 119.582 119.800 -0.054 0.000 2.079 238 Q HA -0.116 4.223 4.340 -0.000 0.000 0.200 238 Q C 2.180 178.181 176.000 0.001 0.000 0.974 238 Q CA 1.495 57.284 55.803 -0.024 0.000 0.840 238 Q CB -0.531 28.191 28.738 -0.027 0.000 0.898 238 Q HN 0.316 nan 8.270 nan 0.000 0.430 239 V N 0.678 120.594 119.914 0.003 0.000 2.626 239 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 239 V C 2.087 178.248 176.094 0.110 0.000 1.067 239 V CA 1.390 63.733 62.300 0.071 0.000 1.081 239 V CB -0.213 31.692 31.823 0.138 0.000 0.686 239 V HN 0.247 nan 8.190 nan 0.000 0.468 240 R N -0.410 120.154 120.500 0.106 0.000 2.092 240 R HA 0.040 4.379 4.340 -0.000 0.000 0.231 240 R C 2.309 178.645 176.300 0.059 0.000 1.119 240 R CA 1.649 57.814 56.100 0.108 0.000 0.970 240 R CB -0.389 29.966 30.300 0.091 0.000 0.864 240 R HN 0.458 nan 8.270 nan 0.000 0.440 241 L N 0.446 121.691 121.223 0.038 0.000 2.265 241 L HA -0.124 4.215 4.340 -0.000 0.000 0.215 241 L C 0.878 177.765 176.870 0.028 0.000 1.117 241 L CA 1.151 56.007 54.840 0.027 0.000 0.782 241 L CB -0.054 42.015 42.059 0.017 0.000 0.914 241 L HN 0.095 nan 8.230 nan 0.000 0.441 242 R N -0.035 120.485 120.500 0.033 0.000 3.863 242 R HA 0.275 4.615 4.340 -0.000 0.000 0.304 242 R C -0.277 176.041 176.300 0.030 0.000 1.485 242 R CA -0.097 56.021 56.100 0.029 0.000 1.355 242 R CB 0.355 30.672 30.300 0.029 0.000 1.457 242 R HN 0.206 nan 8.270 nan 0.000 0.669 243 R N 0.000 120.518 120.500 0.029 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.116 56.100 0.026 0.000 0.921 243 R CB 0.000 30.320 30.300 0.033 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535