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 1s78_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFT DYTMDWVRQA PGKGLEWVAD DATA SEQUENCE VPNSGGSIYN QRFKGRFTLS VDRSKNTLYL QLRAEDTAVY YcARNLGPYF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.534 176.600 -0.110 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 V N 4.195 123.939 119.914 -0.284 0.000 2.637 2 V HA 0.146 4.266 4.120 0.000 0.000 0.296 2 V C 0.050 175.988 176.094 -0.260 0.000 1.046 2 V CA 0.603 62.685 62.300 -0.364 0.000 1.066 2 V CB 1.042 32.249 31.823 -1.027 0.000 0.968 2 V HN 0.594 nan 8.190 nan 0.000 0.483 3 Q N 5.082 124.842 119.800 -0.067 0.000 2.377 3 Q HA 0.811 5.151 4.340 0.000 0.000 0.279 3 Q C -1.853 174.175 176.000 0.046 0.000 1.049 3 Q CA -1.013 54.781 55.803 -0.016 0.000 0.825 3 Q CB 2.417 31.150 28.738 -0.009 0.000 1.401 3 Q HN 0.529 nan 8.270 nan 0.000 0.404 4 L N 1.210 122.462 121.223 0.049 0.000 2.408 4 L HA 0.784 5.124 4.340 0.000 0.000 0.268 4 L C -1.028 175.860 176.870 0.029 0.000 0.986 4 L CA -1.229 53.635 54.840 0.039 0.000 0.820 4 L CB 2.406 44.484 42.059 0.032 0.000 1.303 4 L HN 0.476 nan 8.230 nan 0.000 0.411 5 V N 1.629 121.547 119.914 0.007 0.000 2.447 5 V HA 0.283 4.403 4.120 0.000 0.000 0.292 5 V C -0.408 175.703 176.094 0.029 0.000 1.021 5 V CA -0.666 61.648 62.300 0.024 0.000 0.850 5 V CB 1.687 33.519 31.823 0.015 0.000 1.005 5 V HN 0.697 nan 8.190 nan 0.000 0.426 6 E N 2.749 122.988 120.200 0.065 0.000 2.354 6 E HA 0.616 4.966 4.350 0.000 0.000 0.269 6 E C 0.138 176.803 176.600 0.109 0.000 1.036 6 E CA -0.002 56.479 56.400 0.136 0.000 0.876 6 E CB 1.183 31.010 29.700 0.212 0.000 1.009 6 E HN 0.854 nan 8.360 nan 0.000 0.416 7 S N 0.280 116.049 115.700 0.115 0.000 2.607 7 S HA 0.751 5.221 4.470 0.000 0.000 0.273 7 S C 0.482 175.109 174.600 0.046 0.000 1.148 7 S CA -0.451 57.788 58.200 0.064 0.000 0.833 7 S CB 1.760 64.986 63.200 0.044 0.000 1.130 7 S HN 0.940 nan 8.310 nan 0.000 0.470 8 G N -0.361 108.444 108.800 0.008 0.000 2.168 8 G HA2 0.101 4.061 3.960 0.000 0.000 0.197 8 G HA3 0.101 4.061 3.960 0.000 0.000 0.197 8 G C 0.573 175.429 174.900 -0.074 0.000 0.997 8 G CA -0.043 45.040 45.100 -0.028 0.000 0.658 8 G HN 1.459 nan 8.290 nan 0.000 0.513 9 G N -0.488 108.273 108.800 -0.065 0.000 2.606 9 G HA2 0.766 4.726 3.960 0.000 0.000 0.252 9 G HA3 0.766 4.726 3.960 0.000 0.000 0.252 9 G C 0.627 175.489 174.900 -0.064 0.000 1.206 9 G CA 0.812 45.860 45.100 -0.088 0.000 0.861 9 G HN 1.608 nan 8.290 nan 0.000 0.561 10 G N -1.127 107.634 108.800 -0.065 0.000 2.356 10 G HA2 0.502 4.462 3.960 0.000 0.000 0.281 10 G HA3 0.502 4.462 3.960 0.000 0.000 0.281 10 G C -1.711 173.176 174.900 -0.021 0.000 1.246 10 G CA -0.244 44.834 45.100 -0.036 0.000 0.889 10 G HN 1.403 nan 8.290 nan 0.000 0.486 11 L N 0.985 122.214 121.223 0.011 0.000 2.305 11 L HA 0.830 5.170 4.340 0.000 0.000 0.284 11 L C -0.163 176.736 176.870 0.048 0.000 1.013 11 L CA -0.802 54.071 54.840 0.055 0.000 0.819 11 L CB 1.597 43.728 42.059 0.120 0.000 1.227 11 L HN 1.021 nan 8.230 nan 0.000 0.417 12 V N 1.587 121.526 119.914 0.041 0.000 2.769 12 V HA 0.586 4.706 4.120 0.000 0.000 0.312 12 V C -0.186 175.933 176.094 0.041 0.000 1.061 12 V CA -0.840 61.474 62.300 0.024 0.000 0.931 12 V CB 1.482 33.296 31.823 -0.015 0.000 1.010 12 V HN 0.860 nan 8.190 nan 0.000 0.433 13 Q N 2.424 122.240 119.800 0.027 0.000 2.332 13 Q HA 0.329 4.669 4.340 0.000 0.000 0.263 13 Q C -2.400 173.611 176.000 0.018 0.000 0.979 13 Q CA -1.554 54.262 55.803 0.022 0.000 0.885 13 Q CB 0.869 29.612 28.738 0.009 0.000 1.218 13 Q HN 0.557 nan 8.270 nan 0.000 0.405 14 P HA -0.149 nan 4.420 nan 0.000 0.260 14 P C 0.558 177.867 177.300 0.015 0.000 1.172 14 P CA 1.393 64.507 63.100 0.023 0.000 0.760 14 P CB 0.332 32.043 31.700 0.019 0.000 0.773 15 G N 2.070 110.881 108.800 0.019 0.000 2.345 15 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 15 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 15 G C 0.714 175.618 174.900 0.006 0.000 1.058 15 G CA -0.133 44.975 45.100 0.013 0.000 0.632 15 G HN 0.879 nan 8.290 nan 0.000 0.508 16 G N 0.325 109.125 108.800 -0.000 0.000 2.732 16 G HA2 0.454 4.414 3.960 0.000 0.000 0.244 16 G HA3 0.454 4.414 3.960 0.000 0.000 0.244 16 G C 0.339 175.224 174.900 -0.025 0.000 1.226 16 G CA 1.279 46.371 45.100 -0.012 0.000 0.860 16 G HN 1.229 nan 8.290 nan 0.000 0.583 17 S N -1.490 114.186 115.700 -0.040 0.000 2.690 17 S HA 0.765 5.235 4.470 0.000 0.000 0.291 17 S C -0.925 173.618 174.600 -0.094 0.000 1.138 17 S CA -0.583 57.579 58.200 -0.064 0.000 1.013 17 S CB 1.172 64.337 63.200 -0.058 0.000 1.053 17 S HN 0.632 nan 8.310 nan 0.000 0.539 18 L N 2.025 123.164 121.223 -0.141 0.000 2.653 18 L HA 0.584 4.924 4.340 0.000 0.000 0.257 18 L C -1.136 175.596 176.870 -0.229 0.000 0.969 18 L CA -0.268 54.465 54.840 -0.179 0.000 0.869 18 L CB 2.094 44.023 42.059 -0.217 0.000 1.439 18 L HN 0.776 nan 8.230 nan 0.000 0.414 19 R N 3.589 123.966 120.500 -0.204 0.000 2.575 19 R HA 0.786 5.126 4.340 0.000 0.000 0.293 19 R C -2.007 174.184 176.300 -0.181 0.000 0.983 19 R CA -0.611 55.370 56.100 -0.199 0.000 0.887 19 R CB 1.337 31.562 30.300 -0.124 0.000 1.184 19 R HN 0.708 nan 8.270 nan 0.000 0.445 20 L N 2.376 123.446 121.223 -0.256 0.000 2.334 20 L HA 0.535 4.875 4.340 0.000 0.000 0.276 20 L C -0.237 176.663 176.870 0.049 0.000 1.014 20 L CA -0.909 53.811 54.840 -0.200 0.000 0.815 20 L CB 2.231 43.975 42.059 -0.524 0.000 1.268 20 L HN 0.604 nan 8.230 nan 0.000 0.428 21 S N 0.432 116.233 115.700 0.168 0.000 2.537 21 S HA 0.481 4.951 4.470 0.000 0.000 0.301 21 S C -0.909 173.823 174.600 0.219 0.000 1.092 21 S CA -0.616 57.672 58.200 0.146 0.000 1.048 21 S CB 1.924 65.175 63.200 0.084 0.000 1.053 21 S HN 0.698 nan 8.310 nan 0.000 0.501 22 c N 3.231 121.875 118.600 0.073 0.000 2.407 22 c HA 0.785 5.355 4.570 0.000 0.000 0.328 22 c C 0.184 174.204 174.090 -0.116 0.000 1.137 22 c CA -0.463 55.844 56.329 -0.037 0.000 1.390 22 c CB -1.307 41.065 42.510 -0.230 0.000 1.989 22 c HN 0.979 nan 8.230 nan 0.000 0.432 23 A N 4.516 127.273 122.820 -0.104 0.000 2.310 23 A HA 0.895 5.215 4.320 0.000 0.000 0.299 23 A C 0.042 177.556 177.584 -0.116 0.000 1.147 23 A CA 0.102 52.049 52.037 -0.150 0.000 0.818 23 A CB 0.829 19.755 19.000 -0.124 0.000 1.096 23 A HN 1.839 nan 8.150 nan 0.000 0.495 24 A N 1.527 124.234 122.820 -0.188 0.000 2.435 24 A HA 0.894 5.214 4.320 0.000 0.000 0.304 24 A C -0.129 177.313 177.584 -0.236 0.000 1.064 24 A CA 0.121 52.089 52.037 -0.114 0.000 0.727 24 A CB 1.348 20.372 19.000 0.041 0.000 1.284 24 A HN 2.211 nan 8.150 nan 0.000 0.415 25 S N -0.418 115.198 115.700 -0.141 0.000 2.625 25 S HA 0.757 5.227 4.470 0.000 0.000 0.271 25 S C 0.449 175.034 174.600 -0.025 0.000 1.161 25 S CA 0.116 58.219 58.200 -0.161 0.000 0.820 25 S CB 1.026 64.164 63.200 -0.103 0.000 1.137 25 S HN 2.680 nan 8.310 nan 0.000 0.470 26 G N -0.021 108.764 108.800 -0.027 0.000 2.157 26 G HA2 -0.055 3.905 3.960 0.000 0.000 0.248 26 G HA3 -0.055 3.905 3.960 0.000 0.000 0.248 26 G C -0.221 174.795 174.900 0.192 0.000 0.979 26 G CA 0.626 45.760 45.100 0.057 0.000 0.650 26 G HN 2.023 nan 8.290 nan 0.000 0.529 27 F N -2.128 117.800 119.950 -0.036 0.000 2.713 27 F HA 0.710 5.237 4.527 0.000 0.000 0.311 27 F C -0.121 175.746 175.800 0.112 0.000 1.141 27 F CA -0.982 57.028 58.000 0.018 0.000 0.939 27 F CB 0.434 39.388 39.000 -0.076 0.000 1.325 27 F HN 0.028 nan 8.300 nan 0.000 0.453 28 T N 3.311 118.039 114.554 0.289 0.000 2.771 28 T HA 0.039 4.389 4.350 0.000 0.000 0.277 28 T C 0.638 175.499 174.700 0.268 0.000 0.919 28 T CA 0.208 62.432 62.100 0.207 0.000 1.163 28 T CB -0.358 68.644 68.868 0.223 0.000 0.876 28 T HN 0.586 nan 8.240 nan 0.000 0.545 29 F N 3.781 123.634 119.950 -0.161 0.000 2.171 29 F HA -0.117 4.410 4.527 0.000 0.000 0.300 29 F C 2.545 178.407 175.800 0.103 0.000 1.090 29 F CA 1.656 59.551 58.000 -0.175 0.000 1.293 29 F CB -0.413 38.429 39.000 -0.264 0.000 1.013 29 F HN 0.582 nan 8.300 nan 0.000 0.486 30 T N -3.440 111.179 114.554 0.108 0.000 3.160 30 T HA -0.009 4.341 4.350 0.000 0.000 0.257 30 T C 0.928 175.622 174.700 -0.011 0.000 1.147 30 T CA 0.850 62.962 62.100 0.020 0.000 1.064 30 T CB -0.431 68.483 68.868 0.076 0.000 0.949 30 T HN 0.116 nan 8.240 nan 0.000 0.526 31 D N -0.065 120.354 120.400 0.032 0.000 2.398 31 D HA 0.256 4.896 4.640 0.000 0.000 0.210 31 D C -0.885 175.175 176.300 -0.399 0.000 1.094 31 D CA 0.017 53.926 54.000 -0.152 0.000 0.839 31 D CB 0.283 40.971 40.800 -0.186 0.000 0.963 31 D HN 0.509 nan 8.370 nan 0.000 0.506 32 Y N -0.586 119.698 120.300 -0.026 0.000 2.534 32 Y HA 0.291 4.841 4.550 0.000 0.000 0.345 32 Y C 0.469 176.303 175.900 -0.111 0.000 1.031 32 Y CA -1.362 56.713 58.100 -0.041 0.000 1.022 32 Y CB 1.298 39.772 38.460 0.022 0.000 1.292 32 Y HN -0.319 nan 8.280 nan 0.000 0.459 33 T N 0.745 115.343 114.554 0.073 0.000 2.882 33 T HA 0.656 5.006 4.350 0.000 0.000 0.287 33 T C -0.182 174.547 174.700 0.047 0.000 1.014 33 T CA -0.757 61.362 62.100 0.030 0.000 1.049 33 T CB 0.765 69.662 68.868 0.050 0.000 1.001 33 T HN 0.396 nan 8.240 nan 0.000 0.525 34 M N 1.363 120.974 119.600 0.018 0.000 2.619 34 M HA 0.560 5.040 4.480 0.000 0.000 0.297 34 M C -1.364 174.930 176.300 -0.009 0.000 1.229 34 M CA -0.637 54.651 55.300 -0.020 0.000 0.860 34 M CB 2.156 34.722 32.600 -0.056 0.000 1.741 34 M HN 0.741 nan 8.290 nan 0.000 0.462 35 D N -0.459 119.846 120.400 -0.158 0.000 2.581 35 D HA 0.576 5.216 4.640 0.000 0.000 0.232 35 D C -1.719 174.336 176.300 -0.408 0.000 1.143 35 D CA -0.053 53.869 54.000 -0.130 0.000 0.881 35 D CB 1.727 42.476 40.800 -0.086 0.000 1.500 35 D HN 0.373 nan 8.370 nan 0.000 0.458 36 W N 0.992 122.217 121.300 -0.126 0.000 2.529 36 W HA 0.632 5.292 4.660 0.000 0.000 0.321 36 W C -0.949 175.458 176.519 -0.187 0.000 1.047 36 W CA -0.612 56.652 57.345 -0.135 0.000 1.216 36 W CB 1.490 30.904 29.460 -0.077 0.000 1.357 36 W HN -0.011 nan 8.180 nan 0.000 0.489 37 V N 4.518 124.475 119.914 0.072 0.000 2.588 37 V HA 0.582 4.702 4.120 0.000 0.000 0.304 37 V C -0.169 176.037 176.094 0.187 0.000 1.042 37 V CA -1.255 61.110 62.300 0.109 0.000 0.877 37 V CB 1.601 33.453 31.823 0.049 0.000 0.996 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 3.076 123.592 120.500 0.027 0.000 2.873 38 R HA 0.838 5.178 4.340 0.000 0.000 0.264 38 R C -0.799 175.473 176.300 -0.046 0.000 1.026 38 R CA -0.906 55.042 56.100 -0.254 0.000 1.002 38 R CB 1.964 31.712 30.300 -0.920 0.000 1.174 38 R HN 0.611 nan 8.270 nan 0.000 0.488 39 Q N 1.312 121.043 119.800 -0.114 0.000 2.650 39 Q HA 0.377 4.717 4.340 0.000 0.000 0.239 39 Q C -1.492 174.500 176.000 -0.015 0.000 0.893 39 Q CA -0.500 55.317 55.803 0.024 0.000 0.755 39 Q CB 1.971 30.804 28.738 0.158 0.000 1.349 39 Q HN 0.872 nan 8.270 nan 0.000 0.461 40 A N 4.563 127.389 122.820 0.011 0.000 2.477 40 A HA 0.430 4.750 4.320 0.000 0.000 0.246 40 A C -2.233 175.378 177.584 0.046 0.000 1.078 40 A CA -0.912 51.145 52.037 0.033 0.000 0.770 40 A CB -0.170 18.863 19.000 0.056 0.000 1.011 40 A HN 0.522 nan 8.150 nan 0.000 0.494 41 P HA 0.070 nan 4.420 nan 0.000 0.257 41 P C 1.163 178.496 177.300 0.055 0.000 1.162 41 P CA 2.249 65.380 63.100 0.052 0.000 0.762 41 P CB 0.235 31.975 31.700 0.065 0.000 0.753 42 G N 2.067 110.898 108.800 0.051 0.000 2.212 42 G HA2 -0.287 3.673 3.960 0.000 0.000 0.266 42 G HA3 -0.287 3.673 3.960 0.000 0.000 0.266 42 G C 0.485 175.414 174.900 0.048 0.000 0.978 42 G CA 0.288 45.416 45.100 0.048 0.000 0.632 42 G HN 0.545 nan 8.290 nan 0.000 0.537 43 K N -0.057 120.375 120.400 0.053 0.000 2.583 43 K HA 0.621 4.941 4.320 0.000 0.000 0.263 43 K C 1.190 177.828 176.600 0.064 0.000 1.038 43 K CA -0.158 56.163 56.287 0.057 0.000 1.031 43 K CB 0.954 33.491 32.500 0.062 0.000 1.399 43 K HN 0.206 nan 8.250 nan 0.000 0.531 44 G N 0.067 108.911 108.800 0.073 0.000 2.736 44 G HA2 0.451 4.411 3.960 0.000 0.000 0.229 44 G HA3 0.451 4.411 3.960 0.000 0.000 0.229 44 G C -0.870 174.101 174.900 0.117 0.000 1.380 44 G CA -0.763 44.387 45.100 0.083 0.000 1.040 44 G HN 0.321 nan 8.290 nan 0.000 0.568 45 L N 0.672 121.981 121.223 0.143 0.000 2.257 45 L HA 0.401 4.741 4.340 0.000 0.000 0.290 45 L C 0.011 177.029 176.870 0.246 0.000 1.044 45 L CA -0.271 54.697 54.840 0.213 0.000 0.810 45 L CB 1.423 43.629 42.059 0.246 0.000 1.193 45 L HN 0.562 nan 8.230 nan 0.000 0.425 46 E N 3.160 123.506 120.200 0.244 0.000 2.151 46 E HA 0.140 4.490 4.350 0.000 0.000 0.275 46 E C -1.192 175.615 176.600 0.345 0.000 0.936 46 E CA -0.853 55.721 56.400 0.289 0.000 0.777 46 E CB 1.199 31.052 29.700 0.255 0.000 1.108 46 E HN 0.453 nan 8.360 nan 0.000 0.401 47 W N 5.658 127.105 121.300 0.245 0.000 2.218 47 W HA 0.225 4.885 4.660 0.000 0.000 0.326 47 W C -0.446 176.261 176.519 0.314 0.000 1.276 47 W CA -0.248 57.237 57.345 0.234 0.000 1.210 47 W CB 0.866 30.485 29.460 0.265 0.000 1.143 47 W HN 0.390 nan 8.180 nan 0.000 0.563 48 V N 4.121 123.666 119.914 -0.615 0.000 2.735 48 V HA 0.564 4.684 4.120 0.000 0.000 0.234 48 V C 0.780 176.299 176.094 -0.958 0.000 1.121 48 V CA 0.847 62.831 62.300 -0.525 0.000 1.160 48 V CB -0.909 30.803 31.823 -0.186 0.000 0.908 48 V HN 0.800 nan 8.190 nan 0.000 0.495 49 A N -0.246 122.129 122.820 -0.741 0.000 2.540 49 A HA 0.653 4.973 4.320 0.000 0.000 0.291 49 A C -2.169 175.607 177.584 0.320 0.000 1.083 49 A CA -0.112 51.813 52.037 -0.187 0.000 0.650 49 A CB 1.540 20.592 19.000 0.087 0.000 1.292 49 A HN 0.308 nan 8.150 nan 0.000 0.435 50 D N -0.170 120.491 120.400 0.436 0.000 2.402 50 D HA 0.480 5.120 4.640 0.000 0.000 0.252 50 D C -0.518 175.941 176.300 0.265 0.000 1.294 50 D CA -0.135 54.098 54.000 0.389 0.000 0.948 50 D CB 1.560 42.633 40.800 0.456 0.000 1.202 50 D HN 0.658 nan 8.370 nan 0.000 0.561 51 V N 4.576 124.617 119.914 0.212 0.000 3.653 51 V HA 0.730 4.850 4.120 0.000 0.000 0.281 51 V C -2.061 174.093 176.094 0.100 0.000 1.132 51 V CA -1.337 61.065 62.300 0.170 0.000 0.915 51 V CB 1.872 33.811 31.823 0.193 0.000 1.241 51 V HN 0.596 nan 8.190 nan 0.000 0.441 52 P HA 0.255 nan 4.420 nan 0.000 0.411 52 P C 0.526 177.854 177.300 0.046 0.000 1.133 52 P CA -0.125 62.980 63.100 0.008 0.000 1.549 52 P CB 0.733 32.358 31.700 -0.126 0.000 1.380 53 N N 0.293 119.005 118.700 0.020 0.000 2.148 53 N HA -0.076 4.664 4.740 0.000 0.000 0.186 53 N C 1.734 177.267 175.510 0.039 0.000 1.031 53 N CA 2.072 55.140 53.050 0.029 0.000 0.848 53 N CB -0.768 37.725 38.487 0.011 0.000 1.005 53 N HN 0.163 nan 8.380 nan 0.000 0.427 54 S N -0.593 115.130 115.700 0.039 0.000 2.425 54 S HA 0.171 4.641 4.470 0.000 0.000 0.225 54 S C 1.618 176.255 174.600 0.062 0.000 1.024 54 S CA 1.059 59.287 58.200 0.046 0.000 0.951 54 S CB -0.010 63.216 63.200 0.043 0.000 0.796 54 S HN 0.469 nan 8.310 nan 0.000 0.498 55 G N 0.534 109.379 108.800 0.074 0.000 2.179 55 G HA2 -0.100 3.860 3.960 0.000 0.000 0.260 55 G HA3 -0.100 3.860 3.960 0.000 0.000 0.260 55 G C 0.336 175.300 174.900 0.106 0.000 0.977 55 G CA -0.031 45.126 45.100 0.094 0.000 0.641 55 G HN 1.163 nan 8.290 nan 0.000 0.533 56 G N 0.136 108.996 108.800 0.099 0.000 2.356 56 G HA2 0.692 4.652 3.960 0.000 0.000 0.298 56 G HA3 0.692 4.652 3.960 0.000 0.000 0.298 56 G C 0.225 175.212 174.900 0.145 0.000 1.145 56 G CA 0.826 45.997 45.100 0.117 0.000 0.850 56 G HN 1.446 nan 8.290 nan 0.000 0.487 57 S N 0.783 116.599 115.700 0.193 0.000 2.593 57 S HA 0.694 5.164 4.470 0.000 0.000 0.297 57 S C -0.394 174.355 174.600 0.248 0.000 1.112 57 S CA -0.813 57.536 58.200 0.247 0.000 1.043 57 S CB 1.779 65.158 63.200 0.300 0.000 1.054 57 S HN 0.432 nan 8.310 nan 0.000 0.516 58 I N 3.086 123.813 120.570 0.262 0.000 2.354 58 I HA 0.354 4.524 4.170 0.000 0.000 0.286 58 I C -1.053 175.275 176.117 0.352 0.000 1.007 58 I CA -0.813 60.614 61.300 0.211 0.000 1.167 58 I CB 0.676 38.821 38.000 0.242 0.000 1.320 58 I HN 0.772 nan 8.210 nan 0.000 0.458 59 Y N 3.931 124.383 120.300 0.253 0.000 2.487 59 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 59 Y C -0.027 175.925 175.900 0.086 0.000 1.076 59 Y CA -1.644 56.508 58.100 0.086 0.000 1.115 59 Y CB 0.479 38.989 38.460 0.084 0.000 1.235 59 Y HN 0.439 nan 8.280 nan 0.000 0.468 60 N N 2.363 121.071 118.700 0.013 0.000 2.475 60 N HA -0.027 4.713 4.740 0.000 0.000 0.267 60 N C 0.815 176.403 175.510 0.130 0.000 1.169 60 N CA 0.239 53.359 53.050 0.116 0.000 0.947 60 N CB 0.937 39.441 38.487 0.029 0.000 1.061 60 N HN 0.783 nan 8.380 nan 0.000 0.466 61 Q N 2.967 122.823 119.800 0.093 0.000 2.268 61 Q HA -0.171 4.169 4.340 0.000 0.000 0.210 61 Q C 1.286 177.187 176.000 -0.165 0.000 0.988 61 Q CA 1.023 56.853 55.803 0.045 0.000 0.883 61 Q CB -0.100 28.652 28.738 0.024 0.000 0.911 61 Q HN 0.594 nan 8.270 nan 0.000 0.430 62 R N -0.524 119.692 120.500 -0.474 0.000 2.211 62 R HA -0.129 4.211 4.340 0.000 0.000 0.240 62 R C 1.139 176.888 176.300 -0.918 0.000 1.144 62 R CA 1.051 56.636 56.100 -0.859 0.000 0.992 62 R CB -0.064 29.354 30.300 -1.470 0.000 0.869 62 R HN 0.329 nan 8.270 nan 0.000 0.462 63 F N -0.016 119.790 119.950 -0.240 0.000 2.706 63 F HA 0.204 4.731 4.527 0.000 0.000 0.313 63 F C 0.720 176.298 175.800 -0.369 0.000 1.096 63 F CA -0.718 56.977 58.000 -0.507 0.000 1.219 63 F CB 0.200 38.729 39.000 -0.785 0.000 1.051 63 F HN -0.304 nan 8.300 nan 0.000 0.568 64 K N 2.089 122.422 120.400 -0.112 0.000 2.438 64 K HA -0.040 4.280 4.320 0.000 0.000 0.270 64 K C 1.057 177.562 176.600 -0.159 0.000 1.095 64 K CA 1.374 57.560 56.287 -0.168 0.000 1.174 64 K CB -0.246 32.281 32.500 0.046 0.000 0.830 64 K HN 0.593 nan 8.250 nan 0.000 0.487 65 G N 4.166 112.843 108.800 -0.205 0.000 2.141 65 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 65 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 65 G C 0.649 175.509 174.900 -0.067 0.000 0.982 65 G CA 0.552 45.585 45.100 -0.112 0.000 0.662 65 G HN 0.750 nan 8.290 nan 0.000 0.527 66 R N -1.583 118.879 120.500 -0.063 0.000 2.306 66 R HA 0.380 4.720 4.340 0.000 0.000 0.183 66 R C 0.332 176.779 176.300 0.246 0.000 0.937 66 R CA 0.018 56.145 56.100 0.046 0.000 1.118 66 R CB 0.202 30.495 30.300 -0.013 0.000 1.224 66 R HN 0.200 nan 8.270 nan 0.000 0.597 67 F N 2.614 122.506 119.950 -0.096 0.000 2.396 67 F HA 0.402 4.929 4.527 0.000 0.000 0.343 67 F C 0.373 176.074 175.800 -0.166 0.000 1.104 67 F CA -0.989 56.913 58.000 -0.164 0.000 1.161 67 F CB 1.234 40.103 39.000 -0.218 0.000 1.146 67 F HN -0.088 nan 8.300 nan 0.000 0.522 68 T N 3.612 118.182 114.554 0.026 0.000 2.876 68 T HA 0.697 5.047 4.350 0.000 0.000 0.289 68 T C -0.479 174.229 174.700 0.014 0.000 1.014 68 T CA -0.769 61.328 62.100 -0.004 0.000 0.986 68 T CB 2.162 71.020 68.868 -0.015 0.000 1.021 68 T HN 0.313 nan 8.240 nan 0.000 0.458 69 L N 2.292 123.560 121.223 0.075 0.000 2.334 69 L HA 0.766 5.106 4.340 0.000 0.000 0.276 69 L C -0.231 176.736 176.870 0.163 0.000 1.014 69 L CA -0.711 54.213 54.840 0.140 0.000 0.815 69 L CB 1.977 44.157 42.059 0.203 0.000 1.268 69 L HN 0.896 nan 8.230 nan 0.000 0.428 70 S N 1.393 117.228 115.700 0.225 0.000 2.541 70 S HA 0.761 5.231 4.470 0.000 0.000 0.271 70 S C -0.794 174.000 174.600 0.324 0.000 1.133 70 S CA -0.871 57.478 58.200 0.248 0.000 0.876 70 S CB 1.985 65.321 63.200 0.227 0.000 1.105 70 S HN 0.327 nan 8.310 nan 0.000 0.470 71 V N -0.904 119.176 119.914 0.277 0.000 2.715 71 V HA 0.802 4.922 4.120 0.000 0.000 0.310 71 V C -1.114 175.150 176.094 0.284 0.000 1.054 71 V CA -0.662 61.809 62.300 0.285 0.000 0.928 71 V CB 1.818 33.800 31.823 0.266 0.000 1.007 71 V HN 0.954 nan 8.190 nan 0.000 0.437 72 D N 2.282 122.837 120.400 0.257 0.000 2.400 72 D HA 0.278 4.918 4.640 0.000 0.000 0.272 72 D C 1.299 177.650 176.300 0.085 0.000 1.220 72 D CA -0.569 53.550 54.000 0.199 0.000 0.897 72 D CB 1.091 42.072 40.800 0.301 0.000 1.134 72 D HN 0.712 nan 8.370 nan 0.000 0.507 73 R N 1.148 121.729 120.500 0.135 0.000 2.237 73 R HA -0.096 4.244 4.340 0.000 0.000 0.219 73 R C 1.468 177.758 176.300 -0.016 0.000 1.080 73 R CA 1.019 57.191 56.100 0.119 0.000 0.995 73 R CB -0.458 29.985 30.300 0.238 0.000 0.875 73 R HN 0.246 nan 8.270 nan 0.000 0.462 74 S N 1.964 117.661 115.700 -0.004 0.000 2.419 74 S HA -0.136 4.334 4.470 0.000 0.000 0.233 74 S C 1.096 175.647 174.600 -0.082 0.000 1.016 74 S CA 1.048 59.232 58.200 -0.027 0.000 0.974 74 S CB 0.005 63.205 63.200 0.000 0.000 0.786 74 S HN 0.666 nan 8.310 nan 0.000 0.492 75 K N 0.682 121.005 120.400 -0.128 0.000 2.676 75 K HA 0.366 4.686 4.320 0.000 0.000 0.205 75 K C -0.338 176.032 176.600 -0.382 0.000 1.084 75 K CA -0.322 55.852 56.287 -0.188 0.000 1.057 75 K CB -0.656 31.783 32.500 -0.101 0.000 0.791 75 K HN 0.322 nan 8.250 nan 0.000 0.484 76 N N 1.728 120.046 118.700 -0.637 0.000 2.689 76 N HA -0.167 4.573 4.740 0.000 0.000 0.263 76 N C -1.138 173.689 175.510 -1.137 0.000 0.987 76 N CA 0.774 52.909 53.050 -1.526 0.000 0.782 76 N CB -0.686 37.038 38.487 -1.272 0.000 0.903 76 N HN 0.337 nan 8.380 nan 0.000 0.547 77 T N 0.820 114.994 114.554 -0.634 0.000 2.848 77 T HA 0.549 4.899 4.350 0.000 0.000 0.285 77 T C 0.046 174.574 174.700 -0.288 0.000 0.995 77 T CA -0.674 61.180 62.100 -0.409 0.000 0.970 77 T CB 1.949 70.547 68.868 -0.449 0.000 0.976 77 T HN 0.030 nan 8.240 nan 0.000 0.441 78 L N 2.415 123.522 121.223 -0.194 0.000 2.387 78 L HA 0.631 4.971 4.340 0.000 0.000 0.266 78 L C -0.993 175.713 176.870 -0.272 0.000 1.059 78 L CA -0.697 54.118 54.840 -0.041 0.000 0.801 78 L CB 0.584 42.746 42.059 0.171 0.000 1.223 78 L HN 0.633 nan 8.230 nan 0.000 0.456 79 Y N 1.418 121.882 120.300 0.272 0.000 2.386 79 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 79 Y C -0.866 175.052 175.900 0.029 0.000 1.002 79 Y CA -0.759 57.427 58.100 0.144 0.000 1.068 79 Y CB 1.899 40.389 38.460 0.050 0.000 1.203 79 Y HN 0.255 nan 8.280 nan 0.000 0.443 80 L N 4.145 125.291 121.223 -0.128 0.000 2.298 80 L HA 0.569 4.909 4.340 0.000 0.000 0.284 80 L C -0.758 175.844 176.870 -0.446 0.000 1.013 80 L CA -0.581 53.957 54.840 -0.503 0.000 0.824 80 L CB 1.378 42.601 42.059 -1.395 0.000 1.221 80 L HN 0.712 nan 8.230 nan 0.000 0.418 81 Q N 4.603 124.226 119.800 -0.296 0.000 2.274 81 Q HA 0.867 5.207 4.340 0.000 0.000 0.260 81 Q C -1.910 173.926 176.000 -0.273 0.000 0.974 81 Q CA -0.224 55.432 55.803 -0.244 0.000 0.876 81 Q CB 1.478 30.140 28.738 -0.126 0.000 1.297 81 Q HN 0.762 nan 8.270 nan 0.000 0.446 82 L N 3.270 124.531 121.223 0.064 0.000 2.830 82 L HA 0.484 4.824 4.340 0.000 0.000 0.259 82 L C -1.041 175.873 176.870 0.074 0.000 0.926 82 L CA -0.641 54.248 54.840 0.082 0.000 0.993 82 L CB 1.602 43.677 42.059 0.027 0.000 1.589 82 L HN 0.821 nan 8.230 nan 0.000 0.460 83 R N 2.294 122.854 120.500 0.101 0.000 2.950 83 R HA 0.826 5.166 4.340 0.000 0.000 0.253 83 R C 0.505 176.862 176.300 0.096 0.000 1.168 83 R CA -0.009 56.141 56.100 0.084 0.000 1.014 83 R CB 1.260 31.604 30.300 0.074 0.000 1.228 83 R HN 0.559 nan 8.270 nan 0.000 0.487 84 A N 1.241 124.109 122.820 0.080 0.000 1.869 84 A HA -0.287 4.033 4.320 0.000 0.000 0.218 84 A C 1.823 179.470 177.584 0.104 0.000 1.203 84 A CA 2.324 54.411 52.037 0.084 0.000 0.638 84 A CB -1.058 17.980 19.000 0.063 0.000 0.831 84 A HN 0.866 nan 8.150 nan 0.000 0.450 85 E N 0.031 120.295 120.200 0.107 0.000 2.273 85 E HA -0.202 4.148 4.350 0.000 0.000 0.198 85 E C 0.878 177.580 176.600 0.171 0.000 1.002 85 E CA 1.118 57.594 56.400 0.125 0.000 0.828 85 E CB -0.311 29.461 29.700 0.120 0.000 0.747 85 E HN 0.622 nan 8.360 nan 0.000 0.491 86 D N 0.595 121.115 120.400 0.200 0.000 2.347 86 D HA -0.032 4.608 4.640 0.000 0.000 0.213 86 D C 0.238 176.688 176.300 0.250 0.000 0.985 86 D CA 0.518 54.682 54.000 0.273 0.000 0.879 86 D CB -0.062 40.918 40.800 0.301 0.000 0.919 86 D HN -0.011 nan 8.370 nan 0.000 0.526 87 T N 1.670 116.328 114.554 0.173 0.000 2.765 87 T HA 0.389 4.739 4.350 0.000 0.000 0.284 87 T C 0.167 174.949 174.700 0.138 0.000 0.946 87 T CA 0.114 62.305 62.100 0.152 0.000 1.185 87 T CB 0.280 69.220 68.868 0.120 0.000 0.887 87 T HN 0.150 nan 8.240 nan 0.000 0.532 88 A N 3.483 126.406 122.820 0.172 0.000 2.566 88 A HA 0.624 4.944 4.320 0.000 0.000 0.290 88 A C -0.838 176.792 177.584 0.075 0.000 1.071 88 A CA -0.803 51.265 52.037 0.053 0.000 0.658 88 A CB 0.831 19.752 19.000 -0.132 0.000 1.285 88 A HN 0.509 nan 8.150 nan 0.000 0.427 89 V N 0.784 120.656 119.914 -0.070 0.000 2.555 89 V HA 0.288 4.408 4.120 0.000 0.000 0.286 89 V C -1.022 174.929 176.094 -0.239 0.000 1.044 89 V CA 0.418 62.630 62.300 -0.147 0.000 1.026 89 V CB 0.356 31.988 31.823 -0.318 0.000 0.981 89 V HN 0.639 nan 8.190 nan 0.000 0.480 90 Y N 4.569 124.761 120.300 -0.180 0.000 2.587 90 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 90 Y C -0.028 175.954 175.900 0.137 0.000 0.980 90 Y CA -0.753 57.352 58.100 0.009 0.000 1.272 90 Y CB 0.486 38.940 38.460 -0.010 0.000 1.094 90 Y HN 0.533 nan 8.280 nan 0.000 0.503 91 Y N 1.428 121.915 120.300 0.312 0.000 2.346 91 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 91 Y C 0.730 176.600 175.900 -0.050 0.000 1.178 91 Y CA -0.442 57.780 58.100 0.204 0.000 1.331 91 Y CB 0.759 39.426 38.460 0.346 0.000 1.253 91 Y HN 0.556 nan 8.280 nan 0.000 0.529 92 c N 3.748 122.229 118.600 -0.197 0.000 2.303 92 c HA 0.942 5.512 4.570 0.000 0.000 0.326 92 c C -0.214 173.572 174.090 -0.508 0.000 1.285 92 c CA -0.333 55.532 56.329 -0.773 0.000 1.675 92 c CB -1.092 40.735 42.510 -1.137 0.000 2.289 92 c HN 0.902 nan 8.230 nan 0.000 0.512 93 A N 5.440 127.856 122.820 -0.674 0.000 2.527 93 A HA 0.847 5.167 4.320 0.000 0.000 0.293 93 A C -0.803 176.524 177.584 -0.428 0.000 1.117 93 A CA -0.823 50.793 52.037 -0.702 0.000 0.723 93 A CB 1.093 19.177 19.000 -1.526 0.000 1.313 93 A HN 1.001 nan 8.150 nan 0.000 0.411 94 R N 1.733 122.076 120.500 -0.260 0.000 2.202 94 R HA 0.164 4.504 4.340 0.000 0.000 0.334 94 R C -0.571 175.750 176.300 0.034 0.000 1.036 94 R CA -0.458 55.558 56.100 -0.141 0.000 0.878 94 R CB 0.383 30.496 30.300 -0.312 0.000 1.067 94 R HN 0.786 nan 8.270 nan 0.000 0.457 95 N N 5.253 124.028 118.700 0.125 0.000 2.438 95 N HA -0.069 4.671 4.740 0.000 0.000 0.267 95 N C 0.369 175.838 175.510 -0.069 0.000 1.222 95 N CA -0.012 53.096 53.050 0.096 0.000 0.930 95 N CB 0.779 39.336 38.487 0.117 0.000 1.083 95 N HN 0.527 nan 8.380 nan 0.000 0.476 96 L N 4.738 125.780 121.223 -0.302 0.000 2.035 96 L HA 0.332 4.672 4.340 0.000 0.000 0.207 96 L C 1.282 178.037 176.870 -0.192 0.000 1.173 96 L CA 1.090 55.788 54.840 -0.237 0.000 0.852 96 L CB -1.418 40.425 42.059 -0.360 0.000 0.946 96 L HN 0.580 nan 8.230 nan 0.000 0.483 97 G N 0.136 108.707 108.800 -0.383 0.000 2.432 97 G HA2 0.274 4.234 3.960 0.000 0.000 0.239 97 G HA3 0.274 4.234 3.960 0.000 0.000 0.239 97 G C -2.377 172.352 174.900 -0.284 0.000 1.291 97 G CA -0.642 44.314 45.100 -0.240 0.000 0.863 97 G HN 0.406 nan 8.290 nan 0.000 0.560 98 P HA 0.122 nan 4.420 nan 0.000 0.252 98 P C -0.179 177.022 177.300 -0.164 0.000 1.694 98 P CA -0.248 62.765 63.100 -0.146 0.000 1.163 98 P CB -0.963 30.680 31.700 -0.095 0.000 1.934 99 Y N 0.060 119.825 120.300 -0.892 0.000 2.708 99 Y HA -0.254 4.296 4.550 0.000 0.000 0.391 99 Y C -1.322 174.089 175.900 -0.815 0.000 1.609 99 Y CA -0.547 57.026 58.100 -0.878 0.000 1.408 99 Y CB -2.169 36.091 38.460 -0.333 0.000 1.823 99 Y HN 0.115 nan 8.280 nan 0.000 0.347 100 F N 2.584 122.640 119.950 0.176 0.000 2.507 100 F HA 0.438 4.965 4.527 0.000 0.000 0.325 100 F C 0.668 176.572 175.800 0.173 0.000 1.116 100 F CA -0.699 57.299 58.000 -0.003 0.000 0.930 100 F CB 1.495 40.305 39.000 -0.317 0.000 1.146 100 F HN 0.618 nan 8.300 nan 0.000 0.447 101 D N 0.992 121.495 120.400 0.171 0.000 2.454 101 D HA -0.037 4.603 4.640 0.000 0.000 0.247 101 D C -0.115 176.223 176.300 0.064 0.000 1.143 101 D CA 0.794 54.826 54.000 0.054 0.000 0.972 101 D CB -0.876 39.831 40.800 -0.157 0.000 1.070 101 D HN 0.399 nan 8.370 nan 0.000 0.433 102 Y N -0.194 120.135 120.300 0.049 0.000 2.436 102 Y HA 0.301 4.851 4.550 0.000 0.000 0.336 102 Y C -0.271 175.675 175.900 0.077 0.000 1.049 102 Y CA -0.604 57.532 58.100 0.060 0.000 1.294 102 Y CB 0.400 38.812 38.460 -0.080 0.000 1.179 102 Y HN 0.028 nan 8.280 nan 0.000 0.520 103 W N 1.972 123.293 121.300 0.035 0.000 2.573 103 W HA 0.602 5.262 4.660 0.000 0.000 0.326 103 W C 0.475 177.008 176.519 0.022 0.000 1.049 103 W CA -1.273 56.051 57.345 -0.035 0.000 1.220 103 W CB 1.250 30.602 29.460 -0.181 0.000 1.373 103 W HN 0.658 nan 8.180 nan 0.000 0.507 104 G N 0.959 109.900 108.800 0.235 0.000 2.653 104 G HA2 0.090 4.050 3.960 0.000 0.000 0.265 104 G HA3 0.090 4.050 3.960 0.000 0.000 0.265 104 G C 0.544 175.641 174.900 0.327 0.000 1.237 104 G CA -0.213 45.014 45.100 0.213 0.000 0.946 104 G HN 0.506 nan 8.290 nan 0.000 0.522 105 Q N -0.543 119.405 119.800 0.247 0.000 2.167 105 Q HA 0.231 4.571 4.340 0.000 0.000 0.202 105 Q C 1.189 177.382 176.000 0.322 0.000 0.970 105 Q CA 1.489 57.450 55.803 0.264 0.000 0.855 105 Q CB -0.484 28.343 28.738 0.148 0.000 0.911 105 Q HN 1.704 nan 8.270 nan 0.000 0.438 106 G N -0.533 108.403 108.800 0.228 0.000 3.039 106 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 106 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 106 G C -0.610 174.288 174.900 -0.003 0.000 1.066 106 G CA -0.138 44.971 45.100 0.015 0.000 0.774 106 G HN 0.296 nan 8.290 nan 0.000 0.591 107 T N 1.386 115.972 114.554 0.054 0.000 2.867 107 T HA 0.643 4.993 4.350 0.000 0.000 0.282 107 T C 0.405 175.122 174.700 0.029 0.000 1.000 107 T CA -0.326 61.800 62.100 0.044 0.000 1.042 107 T CB 1.050 69.960 68.868 0.069 0.000 0.973 107 T HN 1.355 nan 8.240 nan 0.000 0.465 108 L N 5.860 127.084 121.223 0.001 0.000 2.292 108 L HA 0.742 5.082 4.340 0.000 0.000 0.284 108 L C -1.047 175.825 176.870 0.004 0.000 1.065 108 L CA -0.473 54.375 54.840 0.013 0.000 0.806 108 L CB 1.104 43.151 42.059 -0.019 0.000 1.175 108 L HN 0.436 nan 8.230 nan 0.000 0.431 109 V N 3.937 123.880 119.914 0.048 0.000 2.417 109 V HA 0.463 4.583 4.120 0.000 0.000 0.291 109 V C -0.136 175.979 176.094 0.035 0.000 1.024 109 V CA -0.401 61.888 62.300 -0.018 0.000 0.861 109 V CB 1.776 33.504 31.823 -0.158 0.000 0.985 109 V HN 0.844 nan 8.190 nan 0.000 0.436 110 T N 4.512 119.076 114.554 0.017 0.000 2.791 110 T HA 0.468 4.818 4.350 0.000 0.000 0.288 110 T C -0.410 174.341 174.700 0.085 0.000 0.999 110 T CA -0.311 61.822 62.100 0.055 0.000 0.952 110 T CB 1.403 70.281 68.868 0.016 0.000 0.938 110 T HN 0.313 nan 8.240 nan 0.000 0.444 111 V N 3.634 123.610 119.914 0.104 0.000 2.294 111 V HA 0.712 4.832 4.120 0.000 0.000 0.272 111 V C 0.042 176.211 176.094 0.125 0.000 1.027 111 V CA -0.307 62.051 62.300 0.097 0.000 0.823 111 V CB 0.955 32.823 31.823 0.076 0.000 1.030 111 V HN 0.898 nan 8.190 nan 0.000 0.457 112 S N 2.758 118.545 115.700 0.145 0.000 2.547 112 S HA 0.392 4.862 4.470 0.000 0.000 0.270 112 S C 0.812 175.430 174.600 0.030 0.000 1.150 112 S CA -0.017 58.251 58.200 0.114 0.000 0.850 112 S CB 2.260 65.611 63.200 0.251 0.000 1.118 112 S HN 0.595 nan 8.310 nan 0.000 0.461 113 S N 1.843 117.513 115.700 -0.051 0.000 2.489 113 S HA 0.241 4.711 4.470 0.000 0.000 0.228 113 S C 0.999 175.505 174.600 -0.157 0.000 0.995 113 S CA 0.392 58.546 58.200 -0.076 0.000 0.934 113 S CB -0.377 62.782 63.200 -0.069 0.000 0.771 113 S HN 1.088 nan 8.310 nan 0.000 0.522 114 A N 2.222 124.845 122.820 -0.328 0.000 2.548 114 A HA 0.354 4.674 4.320 0.000 0.000 0.247 114 A C 0.562 177.913 177.584 -0.388 0.000 1.067 114 A CA -0.042 51.666 52.037 -0.547 0.000 0.757 114 A CB -0.013 18.250 19.000 -1.228 0.000 0.996 114 A HN 0.226 nan 8.150 nan 0.000 0.504 115 S N 1.494 117.061 115.700 -0.221 0.000 2.564 115 S HA 0.290 4.760 4.470 0.000 0.000 0.278 115 S C 0.682 175.273 174.600 -0.015 0.000 1.333 115 S CA -0.216 57.937 58.200 -0.079 0.000 1.048 115 S CB 0.207 63.375 63.200 -0.053 0.000 0.900 115 S HN 0.824 nan 8.310 nan 0.000 0.505 116 T N 4.607 119.222 114.554 0.103 0.000 2.738 116 T HA 0.058 4.408 4.350 0.000 0.000 0.277 116 T C -0.050 174.699 174.700 0.081 0.000 0.981 116 T CA 0.371 62.576 62.100 0.175 0.000 1.211 116 T CB -0.237 68.712 68.868 0.134 0.000 0.932 116 T HN 0.353 nan 8.240 nan 0.000 0.522 117 K N 2.202 122.664 120.400 0.104 0.000 2.471 117 K HA 0.464 4.784 4.320 0.000 0.000 0.252 117 K C 0.401 177.004 176.600 0.004 0.000 0.938 117 K CA -0.650 55.663 56.287 0.044 0.000 0.796 117 K CB 2.055 34.589 32.500 0.055 0.000 1.161 117 K HN 0.772 nan 8.250 nan 0.000 0.425 118 G N 4.087 112.848 108.800 -0.066 0.000 2.441 118 G HA2 0.185 4.145 3.960 0.000 0.000 0.243 118 G HA3 0.185 4.145 3.960 0.000 0.000 0.243 118 G C -2.347 172.558 174.900 0.009 0.000 1.281 118 G CA -0.775 44.252 45.100 -0.123 0.000 0.854 118 G HN 0.320 nan 8.290 nan 0.000 0.560 119 P HA 0.140 nan 4.420 nan 0.000 0.271 119 P C -0.408 176.844 177.300 -0.080 0.000 1.216 119 P CA -0.169 62.969 63.100 0.064 0.000 0.771 119 P CB 1.087 32.755 31.700 -0.053 0.000 0.864 120 S N 1.709 117.318 115.700 -0.151 0.000 2.422 120 S HA 0.347 4.817 4.470 0.000 0.000 0.308 120 S C 0.201 174.226 174.600 -0.957 0.000 1.097 120 S CA -0.817 57.139 58.200 -0.407 0.000 1.099 120 S CB 0.532 63.616 63.200 -0.193 0.000 0.976 120 S HN 0.222 nan 8.310 nan 0.000 0.471 121 V N 3.630 123.118 119.914 -0.710 0.000 2.432 121 V HA 0.447 4.567 4.120 0.000 0.000 0.271 121 V C -0.857 174.873 176.094 -0.606 0.000 1.046 121 V CA -0.511 61.438 62.300 -0.586 0.000 0.945 121 V CB -0.656 31.001 31.823 -0.276 0.000 0.992 121 V HN 0.726 nan 8.190 nan 0.000 0.471 122 F N 6.301 126.282 119.950 0.051 0.000 2.460 122 F HA 0.568 5.095 4.527 0.000 0.000 0.341 122 F C -2.092 173.754 175.800 0.076 0.000 1.130 122 F CA -3.270 54.764 58.000 0.058 0.000 0.962 122 F CB 1.466 40.502 39.000 0.060 0.000 1.171 122 F HN 0.301 nan 8.300 nan 0.000 0.436 123 P HA 0.160 nan 4.420 nan 0.000 0.271 123 P C -0.721 176.693 177.300 0.190 0.000 1.218 123 P CA -0.148 63.069 63.100 0.196 0.000 0.780 123 P CB 1.286 33.088 31.700 0.170 0.000 0.901 124 L N 1.946 123.277 121.223 0.181 0.000 2.321 124 L HA 0.456 4.796 4.340 0.000 0.000 0.272 124 L C 0.772 177.709 176.870 0.112 0.000 1.050 124 L CA -0.703 54.221 54.840 0.141 0.000 0.893 124 L CB 0.554 42.696 42.059 0.137 0.000 1.272 124 L HN 0.333 nan 8.230 nan 0.000 0.435 125 A N 4.945 127.826 122.820 0.101 0.000 2.366 125 A HA 0.643 4.963 4.320 0.000 0.000 0.272 125 A C -1.994 175.628 177.584 0.063 0.000 1.135 125 A CA -1.083 51.005 52.037 0.085 0.000 0.804 125 A CB -0.234 18.816 19.000 0.083 0.000 1.064 125 A HN 0.417 nan 8.150 nan 0.000 0.499 126 P HA 0.196 nan 4.420 nan 0.000 0.272 126 P C -0.017 177.304 177.300 0.036 0.000 1.223 126 P CA -0.075 63.048 63.100 0.038 0.000 0.784 126 P CB 0.782 32.500 31.700 0.030 0.000 0.923 127 S N 0.307 116.025 115.700 0.030 0.000 2.671 127 S HA 0.133 4.603 4.470 0.000 0.000 0.272 127 S C 1.522 176.136 174.600 0.023 0.000 1.174 127 S CA -0.360 57.856 58.200 0.026 0.000 1.004 127 S CB 0.659 63.873 63.200 0.024 0.000 1.077 127 S HN 0.613 nan 8.310 nan 0.000 0.553 128 S N -0.264 115.448 115.700 0.020 0.000 2.446 128 S HA 0.063 4.533 4.470 0.000 0.000 0.225 128 S C 0.553 175.162 174.600 0.015 0.000 1.016 128 S CA 0.676 58.887 58.200 0.018 0.000 0.943 128 S CB -0.166 63.044 63.200 0.016 0.000 0.786 128 S HN 0.530 nan 8.310 nan 0.000 0.508 129 K N 1.006 121.414 120.400 0.015 0.000 2.965 129 K HA 0.361 4.681 4.320 0.000 0.000 0.216 129 K C 0.182 176.790 176.600 0.013 0.000 1.164 129 K CA -0.074 56.220 56.287 0.013 0.000 1.153 129 K CB 0.712 33.219 32.500 0.012 0.000 1.045 129 K HN -0.055 nan 8.250 nan 0.000 0.460 130 S N 1.213 116.921 115.700 0.014 0.000 2.573 130 S HA 0.034 4.504 4.470 0.000 0.000 0.244 130 S C 0.017 174.622 174.600 0.009 0.000 0.984 130 S CA -0.378 57.830 58.200 0.013 0.000 1.001 130 S CB 0.072 63.281 63.200 0.015 0.000 0.788 130 S HN 0.422 nan 8.310 nan 0.000 0.456 131 T N -0.419 114.140 114.554 0.008 0.000 2.795 131 T HA 0.364 4.714 4.350 0.000 0.000 0.282 131 T C 0.744 175.447 174.700 0.005 0.000 0.980 131 T CA -0.672 61.431 62.100 0.006 0.000 1.012 131 T CB 1.707 70.579 68.868 0.006 0.000 0.936 131 T HN -0.072 nan 8.240 nan 0.000 0.457 132 S N 1.443 117.145 115.700 0.003 0.000 2.575 132 S HA 0.412 4.882 4.470 0.000 0.000 0.215 132 S C 1.662 176.263 174.600 0.003 0.000 0.966 132 S CA 0.072 58.274 58.200 0.004 0.000 0.911 132 S CB 0.049 63.251 63.200 0.003 0.000 0.780 132 S HN 1.229 nan 8.310 nan 0.000 0.514 133 G N -0.025 108.777 108.800 0.002 0.000 2.870 133 G HA2 0.244 4.204 3.960 0.000 0.000 0.216 133 G HA3 0.244 4.204 3.960 0.000 0.000 0.216 133 G C 0.443 175.343 174.900 0.001 0.000 0.973 133 G CA -0.208 44.893 45.100 0.002 0.000 0.807 133 G HN 0.944 nan 8.290 nan 0.000 0.573 134 G N -0.818 107.982 108.800 0.001 0.000 2.665 134 G HA2 0.398 4.358 3.960 0.000 0.000 0.220 134 G HA3 0.398 4.358 3.960 0.000 0.000 0.220 134 G C -0.249 174.650 174.900 -0.002 0.000 1.002 134 G CA 0.655 45.755 45.100 0.000 0.000 0.893 134 G HN 1.253 nan 8.290 nan 0.000 0.586 135 T N 0.084 114.636 114.554 -0.004 0.000 2.881 135 T HA 0.851 5.201 4.350 0.000 0.000 0.290 135 T C 0.025 174.718 174.700 -0.012 0.000 1.000 135 T CA 0.183 62.276 62.100 -0.011 0.000 0.978 135 T CB 2.322 71.180 68.868 -0.017 0.000 0.997 135 T HN 1.319 nan 8.240 nan 0.000 0.443 136 A N 1.750 124.559 122.820 -0.018 0.000 2.389 136 A HA 1.076 5.396 4.320 0.000 0.000 0.293 136 A C -0.889 176.665 177.584 -0.050 0.000 1.186 136 A CA -0.930 51.095 52.037 -0.020 0.000 0.828 136 A CB 1.398 20.395 19.000 -0.005 0.000 1.369 136 A HN 1.366 nan 8.150 nan 0.000 0.446 137 A N -0.693 122.096 122.820 -0.051 0.000 2.572 137 A HA 0.805 5.125 4.320 0.000 0.000 0.295 137 A C -0.841 176.691 177.584 -0.087 0.000 1.072 137 A CA -0.048 51.933 52.037 -0.093 0.000 0.691 137 A CB 0.959 19.921 19.000 -0.064 0.000 1.291 137 A HN 2.233 nan 8.150 nan 0.000 0.404 138 L N -1.333 119.794 121.223 -0.161 0.000 2.630 138 L HA 1.100 5.440 4.340 0.000 0.000 0.249 138 L C 0.196 176.970 176.870 -0.159 0.000 1.130 138 L CA -0.123 54.644 54.840 -0.122 0.000 0.987 138 L CB 1.016 43.004 42.059 -0.118 0.000 1.575 138 L HN 2.122 nan 8.230 nan 0.000 0.386 139 G N -1.668 107.121 108.800 -0.018 0.000 2.352 139 G HA2 0.372 4.332 3.960 0.000 0.000 0.283 139 G HA3 0.372 4.332 3.960 0.000 0.000 0.283 139 G C -1.970 173.197 174.900 0.446 0.000 1.308 139 G CA -0.155 45.060 45.100 0.192 0.000 0.892 139 G HN 0.850 nan 8.290 nan 0.000 0.504 140 c N -0.075 118.835 118.600 0.516 0.000 2.455 140 c HA 0.770 5.340 4.570 0.000 0.000 0.320 140 c C -0.038 174.167 174.090 0.191 0.000 1.226 140 c CA -0.533 55.955 56.329 0.265 0.000 1.569 140 c CB 0.202 42.761 42.510 0.083 0.000 2.200 140 c HN 1.023 nan 8.230 nan 0.000 0.491 141 L N 4.550 125.867 121.223 0.156 0.000 2.296 141 L HA 0.851 5.191 4.340 0.000 0.000 0.286 141 L C -0.436 176.470 176.870 0.060 0.000 1.023 141 L CA 0.048 54.983 54.840 0.157 0.000 0.812 141 L CB 1.185 43.378 42.059 0.225 0.000 1.223 141 L HN 0.498 nan 8.230 nan 0.000 0.421 142 V N 2.345 122.293 119.914 0.057 0.000 2.277 142 V HA 0.522 4.642 4.120 0.000 0.000 0.269 142 V C 0.305 176.517 176.094 0.198 0.000 1.036 142 V CA -0.661 61.629 62.300 -0.017 0.000 0.821 142 V CB 0.001 31.721 31.823 -0.172 0.000 1.052 142 V HN 0.857 nan 8.190 nan 0.000 0.462 143 K N 2.129 122.636 120.400 0.178 0.000 2.087 143 K HA 0.294 4.614 4.320 0.000 0.000 0.255 143 K C -0.089 176.701 176.600 0.317 0.000 0.988 143 K CA -0.487 55.989 56.287 0.314 0.000 0.915 143 K CB 0.736 33.487 32.500 0.418 0.000 1.043 143 K HN 0.793 nan 8.250 nan 0.000 0.457 144 D N 1.591 122.160 120.400 0.281 0.000 2.697 144 D HA -0.229 4.411 4.640 0.000 0.000 0.238 144 D C -0.748 175.714 176.300 0.271 0.000 1.152 144 D CA 1.140 55.266 54.000 0.210 0.000 0.666 144 D CB -1.340 39.563 40.800 0.172 0.000 1.037 144 D HN 0.432 nan 8.370 nan 0.000 0.423 145 Y N -1.380 119.058 120.300 0.231 0.000 2.602 145 Y HA 0.792 5.342 4.550 0.000 0.000 0.330 145 Y C -0.811 175.385 175.900 0.493 0.000 1.114 145 Y CA -1.696 56.571 58.100 0.277 0.000 1.182 145 Y CB 1.374 40.000 38.460 0.277 0.000 1.305 145 Y HN -0.054 nan 8.280 nan 0.000 0.502 146 F N 1.959 122.134 119.950 0.375 0.000 2.669 146 F HA 0.544 5.071 4.527 0.000 0.000 0.315 146 F C -2.910 173.174 175.800 0.473 0.000 1.109 146 F CA -1.691 56.511 58.000 0.337 0.000 1.028 146 F CB 2.088 41.165 39.000 0.130 0.000 1.287 146 F HN 0.457 nan 8.300 nan 0.000 0.452 147 P HA 0.293 nan 4.420 nan 0.000 0.347 147 P C -1.040 176.120 177.300 -0.232 0.000 1.277 147 P CA -0.146 62.582 63.100 -0.621 0.000 0.796 147 P CB 0.765 31.865 31.700 -1.000 0.000 1.787 148 E N 0.295 120.253 120.200 -0.405 0.000 2.354 148 E HA 0.303 4.653 4.350 0.000 0.000 0.269 148 E C -1.766 174.688 176.600 -0.244 0.000 1.036 148 E CA -0.914 55.265 56.400 -0.368 0.000 0.876 148 E CB -0.344 29.097 29.700 -0.432 0.000 1.009 148 E HN 0.365 nan 8.360 nan 0.000 0.416 149 P HA 0.422 nan 4.420 nan 0.000 0.332 149 P C -1.088 176.046 177.300 -0.277 0.000 1.256 149 P CA -0.675 62.313 63.100 -0.187 0.000 0.819 149 P CB 0.881 32.493 31.700 -0.146 0.000 1.377 150 V N -3.091 116.671 119.914 -0.254 0.000 2.487 150 V HA 0.673 4.793 4.120 0.000 0.000 0.298 150 V C -0.086 175.886 176.094 -0.203 0.000 1.028 150 V CA -0.646 61.453 62.300 -0.334 0.000 0.860 150 V CB 0.598 32.097 31.823 -0.541 0.000 0.991 150 V HN 0.687 nan 8.190 nan 0.000 0.427 151 T N 1.727 116.185 114.554 -0.160 0.000 2.723 151 T HA 0.585 4.935 4.350 0.000 0.000 0.297 151 T C -0.258 174.376 174.700 -0.110 0.000 0.925 151 T CA -0.391 61.645 62.100 -0.106 0.000 1.030 151 T CB 0.928 69.749 68.868 -0.080 0.000 0.905 151 T HN 0.780 nan 8.240 nan 0.000 0.502 152 V N 3.931 123.792 119.914 -0.087 0.000 2.481 152 V HA 0.644 4.764 4.120 0.000 0.000 0.286 152 V C -0.016 176.053 176.094 -0.041 0.000 1.042 152 V CA -0.109 62.134 62.300 -0.096 0.000 0.928 152 V CB 1.765 33.544 31.823 -0.074 0.000 0.986 152 V HN 1.192 nan 8.190 nan 0.000 0.462 153 S N 3.775 119.414 115.700 -0.102 0.000 2.704 153 S HA 0.696 5.166 4.470 0.000 0.000 0.296 153 S C -1.744 172.786 174.600 -0.116 0.000 1.138 153 S CA -0.629 57.566 58.200 -0.009 0.000 0.875 153 S CB 1.781 64.973 63.200 -0.013 0.000 1.151 153 S HN 0.655 nan 8.310 nan 0.000 0.500 154 W N 1.362 122.652 121.300 -0.018 0.000 2.883 154 W HA 0.507 5.167 4.660 0.000 0.000 0.335 154 W C -0.391 176.144 176.519 0.026 0.000 1.083 154 W CA -0.312 57.032 57.345 -0.000 0.000 1.233 154 W CB 0.748 30.195 29.460 -0.023 0.000 1.412 154 W HN 0.673 nan 8.180 nan 0.000 0.490 155 N N 2.440 121.289 118.700 0.248 0.000 2.705 155 N HA -0.276 4.464 4.740 0.000 0.000 0.255 155 N C 0.824 176.387 175.510 0.089 0.000 1.008 155 N CA 1.667 54.823 53.050 0.176 0.000 0.742 155 N CB -1.267 37.364 38.487 0.239 0.000 0.906 155 N HN 0.656 nan 8.380 nan 0.000 0.541 156 S N -2.513 113.205 115.700 0.030 0.000 1.998 156 S HA -0.304 4.166 4.470 0.000 0.000 0.225 156 S C 1.199 175.810 174.600 0.019 0.000 1.062 156 S CA 2.803 61.008 58.200 0.008 0.000 1.630 156 S CB -1.173 62.032 63.200 0.009 0.000 2.147 156 S HN 1.554 nan 8.310 nan 0.000 0.569 157 G N -1.342 107.485 108.800 0.046 0.000 4.386 157 G HA2 0.399 4.359 3.960 0.000 0.000 0.219 157 G HA3 0.399 4.359 3.960 0.000 0.000 0.219 157 G C 0.608 175.539 174.900 0.053 0.000 0.758 157 G CA 0.894 46.020 45.100 0.044 0.000 0.861 157 G HN 1.319 nan 8.290 nan 0.000 0.642 158 A N -0.134 122.725 122.820 0.064 0.000 2.218 158 A HA 0.660 4.980 4.320 0.000 0.000 0.209 158 A C 0.724 178.348 177.584 0.067 0.000 1.168 158 A CA 0.599 52.669 52.037 0.056 0.000 0.804 158 A CB 0.088 19.118 19.000 0.050 0.000 0.834 158 A HN 0.868 nan 8.150 nan 0.000 0.482 159 L N 0.899 122.181 121.223 0.098 0.000 2.294 159 L HA 0.516 4.856 4.340 0.000 0.000 0.283 159 L C 0.683 177.589 176.870 0.060 0.000 1.015 159 L CA 0.755 55.646 54.840 0.086 0.000 0.831 159 L CB 1.399 43.539 42.059 0.135 0.000 1.217 159 L HN 0.212 nan 8.230 nan 0.000 0.420 160 T N -1.147 113.412 114.554 0.009 0.000 2.992 160 T HA 0.147 4.497 4.350 0.000 0.000 0.255 160 T C 0.749 175.408 174.700 -0.068 0.000 0.938 160 T CA 0.180 62.271 62.100 -0.015 0.000 0.895 160 T CB -0.044 68.823 68.868 -0.001 0.000 1.221 160 T HN 0.438 nan 8.240 nan 0.000 0.512 161 S N 1.520 117.178 115.700 -0.071 0.000 2.457 161 S HA 0.449 4.919 4.470 0.000 0.000 0.294 161 S C 1.519 176.020 174.600 -0.164 0.000 1.201 161 S CA 0.761 58.902 58.200 -0.097 0.000 1.112 161 S CB -0.775 62.385 63.200 -0.066 0.000 1.018 161 S HN 1.185 nan 8.310 nan 0.000 0.511 162 G N 3.209 111.878 108.800 -0.218 0.000 2.157 162 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 162 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 162 G C 0.061 174.690 174.900 -0.452 0.000 0.982 162 G CA -0.055 44.847 45.100 -0.330 0.000 0.650 162 G HN 0.845 nan 8.290 nan 0.000 0.527 163 V N 0.762 120.465 119.914 -0.352 0.000 2.555 163 V HA 0.421 4.541 4.120 0.000 0.000 0.286 163 V C 0.492 176.415 176.094 -0.286 0.000 1.044 163 V CA 0.097 62.220 62.300 -0.295 0.000 1.026 163 V CB 1.064 32.807 31.823 -0.134 0.000 0.981 163 V HN 0.415 nan 8.190 nan 0.000 0.480 164 H N 1.818 120.764 119.070 -0.207 0.000 2.716 164 H HA 0.252 4.808 4.556 0.000 0.000 0.260 164 H C -0.275 174.893 175.328 -0.267 0.000 1.280 164 H CA -0.619 55.255 56.048 -0.290 0.000 1.506 164 H CB 0.923 30.418 29.762 -0.446 0.000 1.514 164 H HN 0.638 nan 8.280 nan 0.000 0.502 165 T N 3.970 118.519 114.554 -0.008 0.000 2.848 165 T HA 0.039 4.389 4.350 0.000 0.000 0.283 165 T C 0.324 175.051 174.700 0.046 0.000 0.919 165 T CA -0.085 62.040 62.100 0.041 0.000 1.071 165 T CB -0.488 68.417 68.868 0.062 0.000 0.912 165 T HN 0.330 nan 8.240 nan 0.000 0.570 166 F N 5.739 125.735 119.950 0.076 0.000 2.578 166 F HA 0.161 4.688 4.527 0.000 0.000 0.381 166 F C -1.151 174.682 175.800 0.054 0.000 1.069 166 F CA -2.220 55.810 58.000 0.050 0.000 1.231 166 F CB 0.554 39.588 39.000 0.056 0.000 1.086 166 F HN 0.344 nan 8.300 nan 0.000 0.564 167 P HA 0.038 nan 4.420 nan 0.000 0.265 167 P C -0.696 176.700 177.300 0.160 0.000 1.193 167 P CA -0.235 62.968 63.100 0.171 0.000 0.765 167 P CB 0.612 32.391 31.700 0.133 0.000 0.823 168 A N 3.326 126.227 122.820 0.135 0.000 2.346 168 A HA 0.471 4.791 4.320 0.000 0.000 0.252 168 A C 0.189 177.874 177.584 0.168 0.000 1.089 168 A CA -0.224 51.914 52.037 0.168 0.000 0.797 168 A CB 0.126 19.219 19.000 0.155 0.000 1.047 168 A HN 0.477 nan 8.150 nan 0.000 0.494 169 V N -0.458 119.576 119.914 0.200 0.000 2.638 169 V HA 0.600 4.720 4.120 0.000 0.000 0.306 169 V C -0.402 175.798 176.094 0.177 0.000 1.052 169 V CA -0.911 61.491 62.300 0.170 0.000 0.885 169 V CB 1.121 32.992 31.823 0.080 0.000 0.999 169 V HN 0.897 nan 8.190 nan 0.000 0.424 170 L N 4.439 125.733 121.223 0.119 0.000 2.418 170 L HA 0.366 4.706 4.340 0.000 0.000 0.274 170 L C 0.666 177.480 176.870 -0.094 0.000 1.135 170 L CA 0.801 55.554 54.840 -0.146 0.000 0.870 170 L CB 0.532 42.449 42.059 -0.236 0.000 1.154 170 L HN 0.864 nan 8.230 nan 0.000 0.462 171 Q N 2.351 122.082 119.800 -0.114 0.000 2.396 171 Q HA 0.137 4.477 4.340 0.000 0.000 0.221 171 Q C 1.387 177.340 176.000 -0.077 0.000 1.025 171 Q CA 0.288 56.053 55.803 -0.063 0.000 0.946 171 Q CB 0.604 29.317 28.738 -0.041 0.000 1.224 171 Q HN 0.853 nan 8.270 nan 0.000 0.539 172 S N -0.305 115.365 115.700 -0.051 0.000 2.400 172 S HA -0.179 4.291 4.470 0.000 0.000 0.232 172 S C 1.698 176.257 174.600 -0.068 0.000 1.025 172 S CA 1.500 59.670 58.200 -0.050 0.000 0.993 172 S CB -0.403 62.777 63.200 -0.033 0.000 0.808 172 S HN 0.603 nan 8.310 nan 0.000 0.478 173 S N 1.301 116.958 115.700 -0.072 0.000 2.500 173 S HA 0.245 4.715 4.470 0.000 0.000 0.239 173 S C 1.803 176.317 174.600 -0.144 0.000 0.989 173 S CA 0.648 58.795 58.200 -0.088 0.000 0.951 173 S CB -1.132 62.029 63.200 -0.065 0.000 0.759 173 S HN 1.333 nan 8.310 nan 0.000 0.523 174 G N 0.381 109.081 108.800 -0.165 0.000 2.162 174 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 174 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 174 G C -0.082 174.632 174.900 -0.311 0.000 0.976 174 G CA 0.433 45.392 45.100 -0.236 0.000 0.655 174 G HN 0.478 nan 8.290 nan 0.000 0.533 175 L N -1.006 120.079 121.223 -0.230 0.000 2.332 175 L HA 0.784 5.124 4.340 0.000 0.000 0.269 175 L C 0.256 176.990 176.870 -0.226 0.000 1.016 175 L CA -1.524 53.227 54.840 -0.147 0.000 0.809 175 L CB 0.933 42.962 42.059 -0.050 0.000 1.280 175 L HN 0.040 nan 8.230 nan 0.000 0.447 176 Y N -0.061 120.154 120.300 -0.142 0.000 2.387 176 Y HA 0.595 5.145 4.550 0.000 0.000 0.330 176 Y C 0.259 176.061 175.900 -0.163 0.000 1.133 176 Y CA -0.294 57.593 58.100 -0.354 0.000 1.152 176 Y CB 2.067 39.905 38.460 -1.037 0.000 1.215 176 Y HN 0.450 nan 8.280 nan 0.000 0.466 177 S N 3.685 119.520 115.700 0.225 0.000 2.536 177 S HA 0.847 5.317 4.470 0.000 0.000 0.271 177 S C -1.487 173.289 174.600 0.293 0.000 1.134 177 S CA -0.577 57.801 58.200 0.296 0.000 0.897 177 S CB 0.537 63.857 63.200 0.199 0.000 1.094 177 S HN 0.667 nan 8.310 nan 0.000 0.473 178 L N 1.256 122.661 121.223 0.304 0.000 2.332 178 L HA 1.000 5.340 4.340 0.000 0.000 0.242 178 L C -1.136 175.866 176.870 0.220 0.000 1.127 178 L CA -0.721 54.266 54.840 0.244 0.000 0.948 178 L CB 1.557 43.778 42.059 0.269 0.000 1.553 178 L HN 0.465 nan 8.230 nan 0.000 0.419 179 S N 0.090 115.943 115.700 0.254 0.000 2.706 179 S HA 0.450 4.920 4.470 0.000 0.000 0.270 179 S C -1.089 173.719 174.600 0.346 0.000 1.163 179 S CA -0.472 57.892 58.200 0.273 0.000 1.042 179 S CB 1.228 64.574 63.200 0.243 0.000 1.079 179 S HN 0.792 nan 8.310 nan 0.000 0.474 180 S N 3.105 118.961 115.700 0.261 0.000 2.430 180 S HA 0.611 5.081 4.470 0.000 0.000 0.289 180 S C 0.012 174.720 174.600 0.180 0.000 1.143 180 S CA -0.511 57.825 58.200 0.226 0.000 1.067 180 S CB -0.238 63.120 63.200 0.265 0.000 0.964 180 S HN 0.753 nan 8.310 nan 0.000 0.485 181 V N 3.288 123.238 119.914 0.061 0.000 2.715 181 V HA 0.915 5.035 4.120 0.000 0.000 0.310 181 V C -0.355 175.618 176.094 -0.202 0.000 1.054 181 V CA -0.800 61.476 62.300 -0.040 0.000 0.928 181 V CB 1.496 33.341 31.823 0.036 0.000 1.007 181 V HN 0.581 nan 8.190 nan 0.000 0.437 182 V N 3.400 123.104 119.914 -0.350 0.000 2.709 182 V HA 0.722 4.842 4.120 0.000 0.000 0.308 182 V C 0.077 175.951 176.094 -0.368 0.000 1.062 182 V CA 0.135 62.161 62.300 -0.458 0.000 0.901 182 V CB 2.664 34.037 31.823 -0.750 0.000 1.003 182 V HN 1.212 nan 8.190 nan 0.000 0.425 183 T N 5.071 119.441 114.554 -0.305 0.000 2.738 183 T HA 0.674 5.024 4.350 0.000 0.000 0.298 183 T C -0.429 174.147 174.700 -0.208 0.000 0.962 183 T CA -0.508 61.463 62.100 -0.215 0.000 0.972 183 T CB 0.860 69.635 68.868 -0.154 0.000 0.928 183 T HN 1.030 nan 8.240 nan 0.000 0.474 184 V N 0.364 120.169 119.914 -0.182 0.000 2.876 184 V HA 0.706 4.826 4.120 0.000 0.000 0.312 184 V C -2.999 173.068 176.094 -0.045 0.000 1.085 184 V CA -3.390 58.839 62.300 -0.119 0.000 0.945 184 V CB 1.362 33.098 31.823 -0.144 0.000 1.017 184 V HN 0.455 nan 8.190 nan 0.000 0.428 185 P HA 0.045 nan 4.420 nan 0.000 0.263 185 P C 0.828 178.138 177.300 0.017 0.000 1.175 185 P CA 0.557 63.658 63.100 0.001 0.000 0.761 185 P CB 0.754 32.459 31.700 0.008 0.000 0.794 186 S N 1.684 117.390 115.700 0.010 0.000 2.527 186 S HA -0.061 4.409 4.470 0.000 0.000 0.222 186 S C 1.542 176.153 174.600 0.019 0.000 0.985 186 S CA 0.901 59.111 58.200 0.016 0.000 0.921 186 S CB -0.600 62.605 63.200 0.009 0.000 0.772 186 S HN 0.511 nan 8.310 nan 0.000 0.529 187 S N 0.987 116.696 115.700 0.014 0.000 2.603 187 S HA 0.077 4.547 4.470 0.000 0.000 0.229 187 S C 0.548 175.155 174.600 0.011 0.000 0.972 187 S CA 0.292 58.499 58.200 0.011 0.000 0.935 187 S CB -0.300 62.904 63.200 0.006 0.000 0.769 187 S HN 0.558 nan 8.310 nan 0.000 0.536 188 S N -0.199 115.512 115.700 0.019 0.000 2.381 188 S HA 0.593 5.063 4.470 0.000 0.000 0.193 188 S C -0.174 174.442 174.600 0.026 0.000 1.287 188 S CA -0.804 57.403 58.200 0.012 0.000 1.199 188 S CB 0.536 63.736 63.200 -0.000 0.000 1.214 188 S HN 0.220 nan 8.310 nan 0.000 0.444 189 L N 1.929 123.168 121.223 0.027 0.000 2.547 189 L HA 0.464 4.804 4.340 0.000 0.000 0.218 189 L C 1.837 178.718 176.870 0.017 0.000 1.048 189 L CA 0.528 55.397 54.840 0.049 0.000 0.859 189 L CB 0.164 42.258 42.059 0.059 0.000 1.128 189 L HN 0.799 nan 8.230 nan 0.000 0.483 190 G N -1.400 107.402 108.800 0.004 0.000 3.882 190 G HA2 0.325 4.285 3.960 0.000 0.000 0.283 190 G HA3 0.325 4.285 3.960 0.000 0.000 0.283 190 G C 0.301 175.187 174.900 -0.024 0.000 1.283 190 G CA 0.329 45.426 45.100 -0.004 0.000 1.402 190 G HN 0.195 nan 8.290 nan 0.000 0.618 191 T N -1.059 113.464 114.554 -0.053 0.000 3.525 191 T HA 0.102 4.452 4.350 0.000 0.000 0.286 191 T C 0.625 175.258 174.700 -0.113 0.000 0.944 191 T CA -0.194 61.867 62.100 -0.065 0.000 1.063 191 T CB 0.326 69.163 68.868 -0.052 0.000 1.179 191 T HN 0.247 nan 8.240 nan 0.000 0.493 192 Q N 3.607 123.288 119.800 -0.198 0.000 2.314 192 Q HA 0.375 4.715 4.340 0.000 0.000 0.257 192 Q C -0.628 175.120 176.000 -0.420 0.000 0.975 192 Q CA -0.135 55.468 55.803 -0.334 0.000 0.933 192 Q CB 0.646 29.088 28.738 -0.492 0.000 1.195 192 Q HN 0.411 nan 8.270 nan 0.000 0.426 193 T N 2.223 116.633 114.554 -0.241 0.000 2.743 193 T HA 0.186 4.536 4.350 0.000 0.000 0.290 193 T C -0.562 174.101 174.700 -0.063 0.000 0.908 193 T CA -0.337 61.693 62.100 -0.117 0.000 1.092 193 T CB -0.044 68.804 68.868 -0.033 0.000 0.882 193 T HN 0.301 nan 8.240 nan 0.000 0.531 194 Y N 3.709 124.096 120.300 0.145 0.000 2.425 194 Y HA 0.462 5.012 4.550 0.000 0.000 0.347 194 Y C 0.363 176.465 175.900 0.337 0.000 0.976 194 Y CA -1.876 56.393 58.100 0.281 0.000 1.190 194 Y CB -0.038 38.585 38.460 0.272 0.000 1.136 194 Y HN 0.593 nan 8.280 nan 0.000 0.517 195 I N 3.048 123.856 120.570 0.396 0.000 2.433 195 I HA 0.506 4.676 4.170 0.000 0.000 0.292 195 I C -0.376 175.546 176.117 -0.326 0.000 1.001 195 I CA -0.964 60.367 61.300 0.051 0.000 1.119 195 I CB 1.155 39.161 38.000 0.010 0.000 1.289 195 I HN 0.481 nan 8.210 nan 0.000 0.438 196 c N 2.339 120.444 118.600 -0.826 0.000 2.341 196 c HA 0.649 5.219 4.570 0.000 0.000 0.338 196 c C -0.144 173.582 174.090 -0.608 0.000 1.257 196 c CA -0.809 54.746 56.329 -1.290 0.000 1.883 196 c CB -0.170 41.302 42.510 -1.729 0.000 2.334 196 c HN 0.841 nan 8.230 nan 0.000 0.524 197 N N 1.845 120.253 118.700 -0.486 0.000 2.699 197 N HA 0.463 5.203 4.740 0.000 0.000 0.232 197 N C -0.643 174.725 175.510 -0.236 0.000 1.027 197 N CA -0.360 52.529 53.050 -0.270 0.000 0.920 197 N CB 1.247 39.631 38.487 -0.172 0.000 1.148 197 N HN 0.644 nan 8.380 nan 0.000 0.509 198 V N 1.917 121.700 119.914 -0.219 0.000 2.546 198 V HA 0.254 4.374 4.120 0.000 0.000 0.284 198 V C 0.210 176.226 176.094 -0.130 0.000 1.050 198 V CA -0.452 61.736 62.300 -0.186 0.000 0.981 198 V CB 0.918 32.626 31.823 -0.192 0.000 0.990 198 V HN 0.710 nan 8.190 nan 0.000 0.474 199 N N 2.422 121.050 118.700 -0.120 0.000 2.609 199 N HA 0.178 4.918 4.740 0.000 0.000 0.268 199 N C -1.363 174.106 175.510 -0.068 0.000 1.106 199 N CA -0.429 52.575 53.050 -0.077 0.000 0.823 199 N CB 0.835 39.276 38.487 -0.076 0.000 1.263 199 N HN 0.776 nan 8.380 nan 0.000 0.533 200 H N 3.123 122.133 119.070 -0.101 0.000 2.552 200 H HA 0.233 4.789 4.556 0.000 0.000 0.311 200 H C 0.619 175.926 175.328 -0.035 0.000 1.071 200 H CA 0.178 56.184 56.048 -0.071 0.000 1.307 200 H CB 1.243 30.975 29.762 -0.051 0.000 1.416 200 H HN 0.416 nan 8.280 nan 0.000 0.464 201 K N 4.126 124.553 120.400 0.044 0.000 2.021 201 K HA 0.013 4.333 4.320 0.000 0.000 0.205 201 K C -0.965 175.732 176.600 0.161 0.000 1.047 201 K CA 0.605 56.932 56.287 0.068 0.000 0.943 201 K CB -0.796 31.691 32.500 -0.022 0.000 0.725 201 K HN 0.487 nan 8.250 nan 0.000 0.439 202 P HA -0.054 nan 4.420 nan 0.000 0.228 202 P C 1.151 178.547 177.300 0.159 0.000 1.151 202 P CA 1.065 64.297 63.100 0.220 0.000 0.770 202 P CB 0.168 32.031 31.700 0.272 0.000 0.786 203 S N -1.092 114.709 115.700 0.168 0.000 2.492 203 S HA 0.017 4.487 4.470 0.000 0.000 0.218 203 S C 0.816 175.416 174.600 0.001 0.000 1.016 203 S CA 0.399 58.559 58.200 -0.067 0.000 0.916 203 S CB -0.943 62.038 63.200 -0.365 0.000 0.791 203 S HN 0.007 nan 8.310 nan 0.000 0.513 204 N N 0.661 119.392 118.700 0.052 0.000 2.778 204 N HA -0.138 4.602 4.740 0.000 0.000 0.249 204 N C -0.108 175.407 175.510 0.008 0.000 1.069 204 N CA 1.298 54.364 53.050 0.027 0.000 0.831 204 N CB -1.976 36.520 38.487 0.014 0.000 1.142 204 N HN 0.371 nan 8.380 nan 0.000 0.573 205 T N -0.304 114.254 114.554 0.007 0.000 2.913 205 T HA 0.480 4.830 4.350 0.000 0.000 0.287 205 T C 0.113 174.802 174.700 -0.018 0.000 1.008 205 T CA -0.062 62.029 62.100 -0.015 0.000 1.067 205 T CB 0.725 69.570 68.868 -0.038 0.000 0.996 205 T HN 0.147 nan 8.240 nan 0.000 0.513 206 K N 3.014 123.391 120.400 -0.038 0.000 3.262 206 K HA 0.297 4.617 4.320 0.000 0.000 0.166 206 K C -1.118 175.438 176.600 -0.072 0.000 1.091 206 K CA -0.302 55.952 56.287 -0.055 0.000 0.798 206 K CB 0.942 33.414 32.500 -0.046 0.000 0.953 206 K HN 0.383 nan 8.250 nan 0.000 0.588 207 V N 1.845 121.707 119.914 -0.087 0.000 2.381 207 V HA 0.069 4.189 4.120 0.000 0.000 0.257 207 V C 0.178 176.198 176.094 -0.123 0.000 1.057 207 V CA -0.186 62.057 62.300 -0.096 0.000 1.013 207 V CB 0.045 31.804 31.823 -0.106 0.000 1.069 207 V HN 0.376 nan 8.190 nan 0.000 0.484 208 D N 4.637 124.973 120.400 -0.107 0.000 2.264 208 D HA 0.402 5.042 4.640 0.000 0.000 0.250 208 D C -0.075 176.163 176.300 -0.103 0.000 1.113 208 D CA -0.341 53.582 54.000 -0.128 0.000 0.871 208 D CB 2.203 42.941 40.800 -0.103 0.000 1.167 208 D HN 0.378 nan 8.370 nan 0.000 0.447 209 K N 2.004 122.327 120.400 -0.129 0.000 2.507 209 K HA 0.247 4.567 4.320 0.000 0.000 0.252 209 K C -0.971 175.610 176.600 -0.031 0.000 0.943 209 K CA -0.685 55.564 56.287 -0.063 0.000 0.808 209 K CB 1.318 33.791 32.500 -0.046 0.000 1.142 209 K HN 0.024 nan 8.250 nan 0.000 0.426 210 K N 1.598 122.014 120.400 0.027 0.000 2.326 210 K HA 0.272 4.592 4.320 0.000 0.000 0.275 210 K C -0.736 175.948 176.600 0.140 0.000 1.018 210 K CA -0.493 55.848 56.287 0.090 0.000 0.962 210 K CB 1.077 33.620 32.500 0.072 0.000 0.953 210 K HN 0.205 nan 8.250 nan 0.000 0.475 211 V N 3.264 123.316 119.914 0.230 0.000 2.275 211 V HA 0.208 4.328 4.120 0.000 0.000 0.272 211 V C -0.224 175.990 176.094 0.200 0.000 1.028 211 V CA -0.604 61.839 62.300 0.238 0.000 0.810 211 V CB 0.553 32.581 31.823 0.342 0.000 1.043 211 V HN 0.716 nan 8.190 nan 0.000 0.453 212 E N 4.402 124.685 120.200 0.139 0.000 2.221 212 E HA 0.533 4.883 4.350 0.000 0.000 0.268 212 E C -2.406 174.248 176.600 0.089 0.000 0.933 212 E CA -2.003 54.461 56.400 0.107 0.000 0.809 212 E CB 1.951 31.699 29.700 0.079 0.000 1.190 212 E HN 0.445 nan 8.360 nan 0.000 0.406 213 P HA -0.056 nan 4.420 nan 0.000 0.267 213 P C -0.659 176.672 177.300 0.052 0.000 1.201 213 P CA 0.273 63.409 63.100 0.060 0.000 0.775 213 P CB 0.493 32.222 31.700 0.049 0.000 0.854 214 K N 0.652 121.080 120.400 0.046 0.000 2.098 214 K HA 0.237 4.557 4.320 0.000 0.000 0.257 214 K C 0.240 176.859 176.600 0.032 0.000 0.999 214 K CA -0.317 55.994 56.287 0.040 0.000 0.924 214 K CB 0.774 33.298 32.500 0.039 0.000 1.028 214 K HN 0.227 nan 8.250 nan 0.000 0.466 215 S N 1.732 117.449 115.700 0.028 0.000 4.139 215 S HA 0.126 4.596 4.470 0.000 0.000 0.215 215 S C -0.395 174.216 174.600 0.019 0.000 1.390 215 S CA -0.544 57.670 58.200 0.022 0.000 0.885 215 S CB -0.752 62.460 63.200 0.021 0.000 1.560 215 S HN 0.398 nan 8.310 nan 0.000 0.449 216 C N 0.000 119.312 119.300 0.019 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.028 59.018 0.017 0.000 1.963 216 C CB 0.000 27.751 27.740 0.018 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568