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 3mlr_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 0.000 176.633 176.600 0.055 0.000 1.382 1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 V N 2.671 122.629 119.914 0.072 0.000 2.415 2 V HA 0.382 4.542 4.120 0.067 0.000 0.267 2 V C -0.044 176.119 176.094 0.116 0.000 1.042 2 V CA 0.485 62.861 62.300 0.127 0.000 1.000 2 V CB -0.431 31.453 31.823 0.102 0.000 1.015 2 V HN 0.615 nan 8.190 nan 0.000 0.478 3 Q N 4.829 124.718 119.800 0.148 0.000 2.738 3 Q HA 0.733 5.113 4.340 0.067 0.000 0.301 3 Q C -2.003 174.074 176.000 0.129 0.000 0.901 3 Q CA -1.143 54.731 55.803 0.119 0.000 0.756 3 Q CB 2.178 30.963 28.738 0.078 0.000 1.463 3 Q HN 0.449 nan 8.270 nan 0.000 0.432 4 L N 1.306 122.589 121.223 0.100 0.000 2.376 4 L HA 0.694 5.074 4.340 0.067 0.000 0.275 4 L C -1.154 175.746 176.870 0.050 0.000 0.987 4 L CA -1.152 53.729 54.840 0.068 0.000 0.828 4 L CB 2.237 44.327 42.059 0.051 0.000 1.249 4 L HN 0.470 nan 8.230 nan 0.000 0.409 5 V N 2.788 122.714 119.914 0.019 0.000 2.378 5 V HA 0.335 4.495 4.120 0.067 0.000 0.288 5 V C -0.037 176.066 176.094 0.014 0.000 1.016 5 V CA -0.682 61.632 62.300 0.023 0.000 0.840 5 V CB 1.693 33.522 31.823 0.009 0.000 0.994 5 V HN 0.712 nan 8.190 nan 0.000 0.431 6 E N 2.119 122.342 120.200 0.039 0.000 2.283 6 E HA 0.474 4.864 4.350 0.067 0.000 0.267 6 E C 0.145 176.776 176.600 0.051 0.000 1.045 6 E CA -0.476 55.956 56.400 0.054 0.000 0.884 6 E CB 1.415 31.165 29.700 0.083 0.000 1.106 6 E HN 0.779 nan 8.360 nan 0.000 0.408 7 S N 0.225 115.965 115.700 0.066 0.000 2.596 7 S HA 0.246 4.756 4.470 0.067 0.000 0.260 7 S C 0.645 175.273 174.600 0.047 0.000 1.336 7 S CA -0.663 57.569 58.200 0.055 0.000 0.993 7 S CB 0.691 63.933 63.200 0.069 0.000 0.923 7 S HN 0.605 nan 8.310 nan 0.000 0.567 8 G N -0.318 108.503 108.800 0.035 0.000 2.544 8 G HA2 0.477 4.477 3.960 0.067 0.000 0.242 8 G HA3 0.477 4.477 3.960 0.067 0.000 0.242 8 G C 0.475 175.392 174.900 0.028 0.000 1.247 8 G CA -0.411 44.705 45.100 0.027 0.000 0.840 8 G HN 1.004 nan 8.290 nan 0.000 0.578 9 G N -0.111 108.703 108.800 0.022 0.000 2.491 9 G HA2 0.472 4.473 3.960 0.067 0.000 0.238 9 G HA3 0.472 4.473 3.960 0.067 0.000 0.238 9 G C -0.230 174.686 174.900 0.026 0.000 1.277 9 G CA -0.227 44.889 45.100 0.027 0.000 0.851 9 G HN 0.613 nan 8.290 nan 0.000 0.573 10 E N -0.352 119.871 120.200 0.038 0.000 2.383 10 E HA 0.393 4.784 4.350 0.067 0.000 0.275 10 E C -1.352 175.286 176.600 0.063 0.000 0.918 10 E CA -0.860 55.564 56.400 0.040 0.000 0.764 10 E CB 2.770 32.490 29.700 0.033 0.000 1.252 10 E HN 0.240 nan 8.360 nan 0.000 0.449 11 V N 2.917 122.875 119.914 0.074 0.000 2.370 11 V HA 0.344 4.504 4.120 0.067 0.000 0.283 11 V C -0.222 175.943 176.094 0.118 0.000 1.023 11 V CA -0.538 61.839 62.300 0.127 0.000 0.857 11 V CB 1.074 32.992 31.823 0.159 0.000 0.985 11 V HN 0.480 nan 8.190 nan 0.000 0.443 12 K N 3.398 123.868 120.400 0.116 0.000 2.340 12 K HA 0.601 4.961 4.320 0.067 0.000 0.244 12 K C -0.922 175.725 176.600 0.077 0.000 0.973 12 K CA -0.938 55.397 56.287 0.080 0.000 0.828 12 K CB 2.225 34.756 32.500 0.052 0.000 1.226 12 K HN 0.474 nan 8.250 nan 0.000 0.437 13 Q N 1.611 121.441 119.800 0.050 0.000 2.222 13 Q HA 0.394 4.774 4.340 0.067 0.000 0.252 13 Q C -2.223 173.789 176.000 0.020 0.000 0.926 13 Q CA -2.113 53.708 55.803 0.030 0.000 0.899 13 Q CB 0.821 29.570 28.738 0.019 0.000 1.250 13 Q HN 0.308 nan 8.270 nan 0.000 0.441 14 P HA 0.018 nan 4.420 nan 0.000 0.269 14 P C 0.525 177.826 177.300 0.002 0.000 1.209 14 P CA 0.762 63.867 63.100 0.008 0.000 0.776 14 P CB 0.637 32.337 31.700 0.001 0.000 0.876 15 G N 1.154 109.954 108.800 0.000 0.000 2.234 15 G HA2 -0.212 3.788 3.960 0.067 0.000 0.235 15 G HA3 -0.212 3.788 3.960 0.067 0.000 0.235 15 G C 0.193 175.090 174.900 -0.005 0.000 0.997 15 G CA -0.217 44.880 45.100 -0.004 0.000 0.623 15 G HN 0.598 nan 8.290 nan 0.000 0.514 16 Q N 1.017 120.816 119.800 -0.002 0.000 2.312 16 Q HA 0.560 4.940 4.340 0.067 0.000 0.236 16 Q C 0.811 176.804 176.000 -0.012 0.000 0.965 16 Q CA 0.261 56.062 55.803 -0.004 0.000 0.894 16 Q CB 1.136 29.876 28.738 0.003 0.000 1.225 16 Q HN 0.620 nan 8.270 nan 0.000 0.478 17 S N 0.746 116.435 115.700 -0.019 0.000 2.652 17 S HA 0.722 5.233 4.470 0.067 0.000 0.270 17 S C -0.758 173.820 174.600 -0.036 0.000 1.243 17 S CA -0.794 57.388 58.200 -0.031 0.000 0.999 17 S CB 1.126 64.306 63.200 -0.034 0.000 0.973 17 S HN 0.461 nan 8.310 nan 0.000 0.544 18 L N 0.033 121.224 121.223 -0.054 0.000 2.591 18 L HA 0.675 5.055 4.340 0.067 0.000 0.257 18 L C -1.437 175.381 176.870 -0.087 0.000 0.935 18 L CA -0.329 54.473 54.840 -0.064 0.000 0.873 18 L CB 2.028 44.042 42.059 -0.075 0.000 1.397 18 L HN 0.980 nan 8.230 nan 0.000 0.414 19 K N 5.296 125.655 120.400 -0.069 0.000 2.565 19 K HA 0.688 5.049 4.320 0.067 0.000 0.249 19 K C -1.459 175.142 176.600 0.002 0.000 0.958 19 K CA -0.614 55.637 56.287 -0.060 0.000 0.806 19 K CB 1.302 33.757 32.500 -0.074 0.000 1.194 19 K HN 0.706 nan 8.250 nan 0.000 0.434 20 I N 0.231 120.798 120.570 -0.004 0.000 2.750 20 I HA 0.646 4.856 4.170 0.067 0.000 0.308 20 I C -0.355 175.882 176.117 0.200 0.000 1.016 20 I CA -0.650 60.688 61.300 0.063 0.000 1.098 20 I CB 2.110 40.105 38.000 -0.008 0.000 1.279 20 I HN 0.589 nan 8.210 nan 0.000 0.454 21 S N 3.230 119.051 115.700 0.203 0.000 2.634 21 S HA 0.714 5.224 4.470 0.067 0.000 0.296 21 S C -0.891 173.787 174.600 0.131 0.000 1.104 21 S CA -0.745 57.521 58.200 0.110 0.000 0.920 21 S CB 1.720 64.894 63.200 -0.044 0.000 1.111 21 S HN 1.006 nan 8.310 nan 0.000 0.493 22 c N 1.881 120.488 118.600 0.010 0.000 2.571 22 c HA 0.628 5.238 4.570 0.067 0.000 0.343 22 c C -0.653 173.362 174.090 -0.125 0.000 1.082 22 c CA -0.504 55.809 56.329 -0.026 0.000 1.339 22 c CB -0.275 42.184 42.510 -0.085 0.000 1.893 22 c HN 1.062 nan 8.230 nan 0.000 0.445 23 K N 3.990 124.316 120.400 -0.123 0.000 2.248 23 K HA 0.516 4.876 4.320 0.067 0.000 0.281 23 K C 0.022 176.536 176.600 -0.143 0.000 1.054 23 K CA 0.144 56.321 56.287 -0.182 0.000 0.903 23 K CB 0.986 33.399 32.500 -0.144 0.000 1.077 23 K HN 0.746 nan 8.250 nan 0.000 0.474 24 S N 2.498 118.060 115.700 -0.229 0.000 2.578 24 S HA 0.568 5.078 4.470 0.067 0.000 0.283 24 S C -1.079 173.398 174.600 -0.206 0.000 1.195 24 S CA -0.453 57.669 58.200 -0.130 0.000 1.050 24 S CB 0.843 64.031 63.200 -0.020 0.000 1.012 24 S HN 0.730 nan 8.310 nan 0.000 0.511 25 S N 1.871 117.498 115.700 -0.121 0.000 2.565 25 S HA 0.726 5.236 4.470 0.067 0.000 0.269 25 S C 0.435 175.017 174.600 -0.029 0.000 1.153 25 S CA -0.108 58.016 58.200 -0.127 0.000 0.835 25 S CB 0.795 63.953 63.200 -0.070 0.000 1.122 25 S HN 2.053 nan 8.310 nan 0.000 0.462 26 G N 0.044 108.828 108.800 -0.028 0.000 2.195 26 G HA2 -0.099 3.901 3.960 0.067 0.000 0.246 26 G HA3 -0.099 3.901 3.960 0.067 0.000 0.246 26 G C -0.243 174.760 174.900 0.171 0.000 0.984 26 G CA 0.928 46.076 45.100 0.081 0.000 0.633 26 G HN 2.177 nan 8.290 nan 0.000 0.525 27 Y N -1.834 118.491 120.300 0.041 0.000 2.764 27 Y HA 0.706 5.296 4.550 0.067 0.000 0.331 27 Y C -0.728 175.214 175.900 0.070 0.000 1.280 27 Y CA -1.545 56.586 58.100 0.051 0.000 1.065 27 Y CB 0.127 38.621 38.460 0.057 0.000 1.319 27 Y HN -0.090 nan 8.280 nan 0.000 0.453 28 N N 2.232 121.025 118.700 0.155 0.000 2.421 28 N HA 0.041 4.821 4.740 0.067 0.000 0.260 28 N C 0.328 175.863 175.510 0.041 0.000 1.173 28 N CA 0.050 53.131 53.050 0.052 0.000 0.960 28 N CB 0.065 38.604 38.487 0.086 0.000 1.273 28 N HN 0.776 nan 8.380 nan 0.000 0.497 29 F N 2.869 122.616 119.950 -0.338 0.000 2.115 29 F HA -0.197 4.369 4.527 0.066 0.000 0.300 29 F C 1.597 177.373 175.800 -0.040 0.000 1.092 29 F CA 1.475 59.320 58.000 -0.258 0.000 1.245 29 F CB 0.011 38.850 39.000 -0.268 0.000 0.995 29 F HN 0.428 nan 8.300 nan 0.000 0.481 30 L N -0.373 120.748 121.223 -0.171 0.000 2.201 30 L HA -0.174 4.206 4.340 0.067 0.000 0.212 30 L C 1.407 178.119 176.870 -0.262 0.000 1.105 30 L CA 1.271 55.945 54.840 -0.277 0.000 0.775 30 L CB -0.749 41.248 42.059 -0.103 0.000 0.913 30 L HN 0.042 nan 8.230 nan 0.000 0.440 31 D N -0.762 119.555 120.400 -0.137 0.000 2.340 31 D HA 0.052 4.732 4.640 0.067 0.000 0.220 31 D C 0.320 176.545 176.300 -0.125 0.000 1.039 31 D CA 0.379 54.307 54.000 -0.121 0.000 0.866 31 D CB 0.457 41.226 40.800 -0.052 0.000 0.913 31 D HN 0.056 nan 8.370 nan 0.000 0.523 32 S N 0.086 115.723 115.700 -0.105 0.000 2.500 32 S HA 0.313 4.824 4.470 0.067 0.000 0.301 32 S C -0.566 173.983 174.600 -0.084 0.000 1.092 32 S CA -0.871 57.291 58.200 -0.064 0.000 1.030 32 S CB 1.290 64.476 63.200 -0.023 0.000 1.031 32 S HN 0.085 nan 8.310 nan 0.000 0.483 33 W N 2.768 124.013 121.300 -0.092 0.000 2.170 33 W HA 0.272 4.972 4.660 0.066 0.000 0.342 33 W C 0.096 176.609 176.519 -0.010 0.000 1.294 33 W CA -0.140 57.182 57.345 -0.039 0.000 1.246 33 W CB 0.284 29.741 29.460 -0.005 0.000 1.156 33 W HN 0.294 nan 8.180 nan 0.000 0.572 34 I N 2.786 123.511 120.570 0.257 0.000 2.433 34 I HA 0.433 4.643 4.170 0.067 0.000 0.292 34 I C 0.612 176.837 176.117 0.181 0.000 1.001 34 I CA -0.508 60.872 61.300 0.134 0.000 1.119 34 I CB 0.793 38.827 38.000 0.057 0.000 1.289 34 I HN 0.498 nan 8.210 nan 0.000 0.438 35 G N 4.806 113.628 108.800 0.036 0.000 2.454 35 G HA2 0.605 4.605 3.960 0.067 0.000 0.329 35 G HA3 0.605 4.605 3.960 0.067 0.000 0.329 35 G C -2.127 172.583 174.900 -0.316 0.000 1.177 35 G CA -0.398 44.721 45.100 0.031 0.000 0.951 35 G HN 0.515 nan 8.290 nan 0.000 0.485 36 W N 0.141 121.401 121.300 -0.067 0.000 2.785 36 W HA 0.601 5.298 4.660 0.061 0.000 0.333 36 W C -0.715 175.737 176.519 -0.110 0.000 1.062 36 W CA -0.601 56.693 57.345 -0.084 0.000 1.233 36 W CB 2.722 32.115 29.460 -0.111 0.000 1.413 36 W HN 0.343 nan 8.180 nan 0.000 0.489 37 V N 3.195 123.251 119.914 0.237 0.000 2.888 37 V HA 0.549 4.709 4.120 0.067 0.000 0.309 37 V C -0.565 175.650 176.094 0.202 0.000 1.114 37 V CA -1.336 61.085 62.300 0.202 0.000 0.940 37 V CB 2.030 34.031 31.823 0.297 0.000 1.021 37 V HN 0.537 nan 8.190 nan 0.000 0.426 38 R N 2.730 123.241 120.500 0.018 0.000 2.664 38 R HA 0.703 5.084 4.340 0.067 0.000 0.286 38 R C -0.982 175.330 176.300 0.021 0.000 0.967 38 R CA -0.569 55.418 56.100 -0.188 0.000 0.933 38 R CB 1.852 31.877 30.300 -0.457 0.000 1.146 38 R HN 0.825 nan 8.270 nan 0.000 0.468 39 Q N 4.881 124.686 119.800 0.009 0.000 2.294 39 Q HA 0.300 4.680 4.340 0.067 0.000 0.264 39 Q C -1.200 174.825 176.000 0.041 0.000 0.992 39 Q CA -0.539 55.324 55.803 0.101 0.000 0.747 39 Q CB 1.368 30.257 28.738 0.253 0.000 1.262 39 Q HN 0.634 nan 8.270 nan 0.000 0.452 40 I N 5.641 126.238 120.570 0.047 0.000 2.556 40 I HA 0.184 4.395 4.170 0.067 0.000 0.284 40 I C -1.940 174.216 176.117 0.065 0.000 1.114 40 I CA -1.994 59.336 61.300 0.050 0.000 1.418 40 I CB 0.784 38.820 38.000 0.059 0.000 1.394 40 I HN 0.490 nan 8.210 nan 0.000 0.552 41 P HA -0.068 nan 4.420 nan 0.000 0.257 41 P C 0.733 178.077 177.300 0.072 0.000 1.162 41 P CA 0.994 64.140 63.100 0.077 0.000 0.762 41 P CB 0.283 32.036 31.700 0.089 0.000 0.753 42 G N 1.729 110.570 108.800 0.068 0.000 2.176 42 G HA2 -0.214 3.787 3.960 0.067 0.000 0.253 42 G HA3 -0.214 3.787 3.960 0.067 0.000 0.253 42 G C 0.304 175.235 174.900 0.052 0.000 0.979 42 G CA -0.039 45.096 45.100 0.059 0.000 0.641 42 G HN 0.494 nan 8.290 nan 0.000 0.530 43 K N 0.090 120.524 120.400 0.057 0.000 2.312 43 K HA 0.695 5.055 4.320 0.067 0.000 0.236 43 K C 1.017 177.649 176.600 0.054 0.000 1.079 43 K CA -0.106 56.214 56.287 0.054 0.000 0.900 43 K CB 0.819 33.355 32.500 0.059 0.000 1.297 43 K HN 0.283 nan 8.250 nan 0.000 0.498 44 G N 0.134 108.967 108.800 0.055 0.000 2.535 44 G HA2 0.422 4.422 3.960 0.067 0.000 0.282 44 G HA3 0.422 4.422 3.960 0.067 0.000 0.282 44 G C -0.401 174.543 174.900 0.073 0.000 1.350 44 G CA -0.722 44.409 45.100 0.051 0.000 1.039 44 G HN 0.291 nan 8.290 nan 0.000 0.509 45 L N 0.056 121.320 121.223 0.069 0.000 2.305 45 L HA 0.391 4.771 4.340 0.067 0.000 0.281 45 L C 0.194 177.158 176.870 0.157 0.000 1.085 45 L CA -0.223 54.679 54.840 0.104 0.000 0.813 45 L CB 1.316 43.416 42.059 0.068 0.000 1.157 45 L HN 0.581 nan 8.230 nan 0.000 0.436 46 E N 2.847 123.163 120.200 0.194 0.000 2.165 46 E HA 0.154 4.544 4.350 0.067 0.000 0.266 46 E C -1.342 175.434 176.600 0.293 0.000 0.889 46 E CA -0.820 55.739 56.400 0.265 0.000 0.756 46 E CB 1.150 31.034 29.700 0.306 0.000 1.131 46 E HN 0.446 nan 8.360 nan 0.000 0.411 47 W N 6.416 127.805 121.300 0.148 0.000 2.216 47 W HA 0.230 4.927 4.660 0.062 0.000 0.326 47 W C -0.257 176.324 176.519 0.104 0.000 1.319 47 W CA -0.130 57.271 57.345 0.094 0.000 1.213 47 W CB 0.498 30.016 29.460 0.096 0.000 1.171 47 W HN 0.687 nan 8.180 nan 0.000 0.557 48 I N 4.039 124.164 120.570 -0.741 0.000 2.947 48 I HA 0.419 4.630 4.170 0.067 0.000 0.263 48 I C 1.323 176.738 176.117 -1.170 0.000 1.130 48 I CA 0.672 61.423 61.300 -0.915 0.000 1.448 48 I CB -0.199 37.328 38.000 -0.787 0.000 1.222 48 I HN 0.557 nan 8.210 nan 0.000 0.453 49 G N 1.270 109.259 108.800 -1.352 0.000 2.322 49 G HA2 0.463 4.463 3.960 0.067 0.000 0.295 49 G HA3 0.463 4.463 3.960 0.067 0.000 0.295 49 G C -1.765 173.190 174.900 0.092 0.000 1.369 49 G CA -0.581 43.964 45.100 -0.926 0.000 0.821 49 G HN 0.165 nan 8.290 nan 0.000 0.536 50 I N -1.735 119.053 120.570 0.364 0.000 2.865 50 I HA 0.916 5.126 4.170 0.067 0.000 0.302 50 I C -0.527 175.900 176.117 0.517 0.000 1.140 50 I CA -1.125 60.489 61.300 0.525 0.000 1.021 50 I CB 2.397 40.741 38.000 0.573 0.000 1.233 50 I HN 0.857 nan 8.210 nan 0.000 0.427 51 I N 3.222 124.125 120.570 0.556 0.000 4.133 51 I HA 0.574 4.784 4.170 0.067 0.000 0.249 51 I C -2.507 173.637 176.117 0.045 0.000 1.015 51 I CA -1.568 59.933 61.300 0.336 0.000 1.470 51 I CB 2.497 40.605 38.000 0.180 0.000 1.230 51 I HN 0.447 nan 8.210 nan 0.000 0.396 52 P HA 0.205 nan 4.420 nan 0.000 0.332 52 P C 0.023 177.155 177.300 -0.279 0.000 1.067 52 P CA 0.205 63.048 63.100 -0.428 0.000 1.316 52 P CB 0.619 31.722 31.700 -0.995 0.000 1.222 53 D N 0.579 120.798 120.400 -0.302 0.000 2.178 53 D HA -0.174 4.506 4.640 0.067 0.000 0.201 53 D C 0.671 176.891 176.300 -0.133 0.000 0.980 53 D CA 1.694 55.582 54.000 -0.187 0.000 0.842 53 D CB -0.012 40.675 40.800 -0.189 0.000 0.948 53 D HN 0.137 nan 8.370 nan 0.000 0.472 54 D N -2.882 117.421 120.400 -0.161 0.000 2.516 54 D HA 0.142 4.822 4.640 0.067 0.000 0.241 54 D C 0.171 176.424 176.300 -0.080 0.000 1.246 54 D CA 0.093 54.033 54.000 -0.100 0.000 0.808 54 D CB 0.029 40.775 40.800 -0.092 0.000 1.147 54 D HN -0.072 nan 8.370 nan 0.000 0.527 55 S N -0.028 115.609 115.700 -0.106 0.000 3.382 55 S HA -0.199 4.311 4.470 0.067 0.000 0.293 55 S C -0.010 174.574 174.600 -0.027 0.000 1.262 55 S CA 0.798 58.969 58.200 -0.048 0.000 0.969 55 S CB -1.561 61.645 63.200 0.010 0.000 1.136 55 S HN 0.666 nan 8.310 nan 0.000 0.635 56 D N 1.271 121.624 120.400 -0.079 0.000 2.455 56 D HA 0.517 5.197 4.640 0.067 0.000 0.241 56 D C 0.039 176.402 176.300 0.105 0.000 1.138 56 D CA 1.172 55.176 54.000 0.007 0.000 0.877 56 D CB 0.869 41.686 40.800 0.028 0.000 1.187 56 D HN 0.547 nan 8.370 nan 0.000 0.451 57 A N 4.078 126.958 122.820 0.099 0.000 2.539 57 A HA 0.562 4.923 4.320 0.067 0.000 0.296 57 A C -1.249 176.298 177.584 -0.062 0.000 1.073 57 A CA -0.692 51.426 52.037 0.136 0.000 0.700 57 A CB 1.566 20.614 19.000 0.080 0.000 1.296 57 A HN 0.687 nan 8.150 nan 0.000 0.405 58 H N 0.562 119.782 119.070 0.250 0.000 2.744 58 H HA 0.461 5.057 4.556 0.067 0.000 0.339 58 H C -1.655 173.777 175.328 0.173 0.000 1.004 58 H CA 0.075 56.303 56.048 0.299 0.000 1.257 58 H CB 1.398 31.352 29.762 0.320 0.000 1.552 58 H HN 0.633 nan 8.280 nan 0.000 0.522 59 Y N 0.375 120.801 120.300 0.210 0.000 2.528 59 Y HA 0.180 4.770 4.550 0.066 0.000 0.335 59 Y C 0.899 176.762 175.900 -0.060 0.000 1.093 59 Y CA -0.557 57.515 58.100 -0.046 0.000 1.134 59 Y CB 1.770 40.230 38.460 -0.000 0.000 1.253 59 Y HN 0.442 nan 8.280 nan 0.000 0.478 60 S N 2.319 117.930 115.700 -0.148 0.000 2.545 60 S HA 0.220 4.730 4.470 0.067 0.000 0.275 60 S C -1.922 172.808 174.600 0.216 0.000 1.299 60 S CA -1.391 56.875 58.200 0.111 0.000 1.048 60 S CB 0.833 64.107 63.200 0.122 0.000 0.938 60 S HN 0.429 nan 8.310 nan 0.000 0.496 61 P HA -0.047 nan 4.420 nan 0.000 0.221 61 P C 1.101 178.433 177.300 0.053 0.000 1.145 61 P CA 0.965 64.139 63.100 0.124 0.000 0.795 61 P CB 0.090 31.861 31.700 0.118 0.000 0.775 62 S N -2.078 113.643 115.700 0.036 0.000 2.453 62 S HA 0.006 4.516 4.470 0.067 0.000 0.231 62 S C 1.108 175.471 174.600 -0.395 0.000 1.005 62 S CA 1.014 59.105 58.200 -0.181 0.000 0.949 62 S CB -0.654 62.401 63.200 -0.243 0.000 0.774 62 S HN 0.177 nan 8.310 nan 0.000 0.510 63 F N 1.103 121.071 119.950 0.031 0.000 2.724 63 F HA 0.291 4.855 4.527 0.061 0.000 0.306 63 F C 0.738 176.545 175.800 0.011 0.000 1.100 63 F CA -0.569 57.450 58.000 0.031 0.000 1.255 63 F CB 0.071 39.091 39.000 0.034 0.000 1.072 63 F HN -0.011 nan 8.300 nan 0.000 0.589 64 E N 0.539 120.813 120.200 0.122 0.000 2.502 64 E HA 0.202 4.593 4.350 0.067 0.000 0.261 64 E C 1.381 177.910 176.600 -0.118 0.000 0.974 64 E CA 0.881 57.231 56.400 -0.083 0.000 0.936 64 E CB 0.163 29.822 29.700 -0.069 0.000 0.926 64 E HN 0.435 nan 8.360 nan 0.000 0.459 65 G N 2.617 111.286 108.800 -0.219 0.000 2.189 65 G HA2 -0.418 3.582 3.960 0.067 0.000 0.267 65 G HA3 -0.418 3.582 3.960 0.067 0.000 0.267 65 G C 0.871 175.726 174.900 -0.075 0.000 0.975 65 G CA 1.012 46.028 45.100 -0.140 0.000 0.644 65 G HN 0.630 nan 8.290 nan 0.000 0.537 66 Q N -1.058 118.723 119.800 -0.033 0.000 2.423 66 Q HA 0.573 4.953 4.340 0.067 0.000 0.231 66 Q C 0.810 176.827 176.000 0.028 0.000 0.894 66 Q CA 0.986 56.794 55.803 0.009 0.000 0.938 66 Q CB 0.606 29.367 28.738 0.038 0.000 1.079 66 Q HN 0.747 nan 8.270 nan 0.000 0.552 67 V N -0.068 119.876 119.914 0.050 0.000 3.078 67 V HA 0.546 4.706 4.120 0.067 0.000 0.311 67 V C -1.418 174.714 176.094 0.064 0.000 1.138 67 V CA -0.436 61.884 62.300 0.034 0.000 1.007 67 V CB 2.558 34.409 31.823 0.046 0.000 1.045 67 V HN 0.133 nan 8.190 nan 0.000 0.432 68 T N 6.292 120.864 114.554 0.031 0.000 2.848 68 T HA 0.576 4.966 4.350 0.067 0.000 0.285 68 T C -0.508 174.226 174.700 0.058 0.000 0.995 68 T CA -0.342 61.826 62.100 0.113 0.000 0.970 68 T CB 1.368 70.255 68.868 0.031 0.000 0.976 68 T HN 0.626 nan 8.240 nan 0.000 0.441 69 M N 2.889 122.577 119.600 0.146 0.000 2.318 69 M HA 0.627 5.147 4.480 0.067 0.000 0.347 69 M C 0.142 176.508 176.300 0.111 0.000 1.175 69 M CA -0.455 54.848 55.300 0.005 0.000 1.075 69 M CB 1.578 34.126 32.600 -0.087 0.000 1.614 69 M HN 0.808 nan 8.290 nan 0.000 0.456 70 S N 1.434 117.233 115.700 0.165 0.000 2.615 70 S HA 0.881 5.392 4.470 0.067 0.000 0.269 70 S C -1.004 173.791 174.600 0.324 0.000 1.161 70 S CA -0.884 57.437 58.200 0.202 0.000 0.817 70 S CB 1.784 65.072 63.200 0.146 0.000 1.131 70 S HN 0.816 nan 8.310 nan 0.000 0.467 71 V N -1.544 118.551 119.914 0.302 0.000 3.114 71 V HA 0.840 5.000 4.120 0.067 0.000 0.308 71 V C -1.945 174.344 176.094 0.324 0.000 1.168 71 V CA -0.658 61.858 62.300 0.359 0.000 1.015 71 V CB 2.013 34.035 31.823 0.331 0.000 1.050 71 V HN 1.047 nan 8.190 nan 0.000 0.433 72 D N 1.735 122.327 120.400 0.319 0.000 2.446 72 D HA 0.408 5.088 4.640 0.067 0.000 0.251 72 D C 0.781 177.182 176.300 0.168 0.000 1.137 72 D CA -0.446 53.692 54.000 0.229 0.000 0.890 72 D CB 1.825 42.782 40.800 0.263 0.000 1.071 72 D HN 0.673 nan 8.370 nan 0.000 0.528 73 K N 0.901 121.419 120.400 0.196 0.000 2.103 73 K HA -0.152 4.208 4.320 0.067 0.000 0.207 73 K C 1.856 178.510 176.600 0.090 0.000 1.048 73 K CA 1.462 57.879 56.287 0.217 0.000 0.930 73 K CB -0.021 32.571 32.500 0.154 0.000 0.716 73 K HN 0.434 nan 8.250 nan 0.000 0.444 74 S N 1.615 117.344 115.700 0.048 0.000 2.419 74 S HA -0.127 4.383 4.470 0.067 0.000 0.233 74 S C 1.744 176.320 174.600 -0.041 0.000 1.016 74 S CA 1.193 59.398 58.200 0.008 0.000 0.974 74 S CB -0.601 62.608 63.200 0.015 0.000 0.786 74 S HN 0.502 nan 8.310 nan 0.000 0.492 75 I N -2.980 117.543 120.570 -0.077 0.000 3.833 75 I HA 0.472 4.682 4.170 0.067 0.000 0.328 75 I C -0.038 175.884 176.117 -0.324 0.000 1.554 75 I CA -0.606 60.608 61.300 -0.144 0.000 1.116 75 I CB -0.104 37.847 38.000 -0.082 0.000 1.182 75 I HN 0.023 nan 8.210 nan 0.000 0.459 76 S N 1.165 116.555 115.700 -0.517 0.000 3.491 76 S HA -0.163 4.348 4.470 0.067 0.000 0.371 76 S C 0.319 174.153 174.600 -1.276 0.000 0.980 76 S CA 1.276 58.697 58.200 -1.300 0.000 1.204 76 S CB -1.742 60.945 63.200 -0.855 0.000 0.915 76 S HN 0.790 nan 8.310 nan 0.000 0.482 77 T N 1.307 115.378 114.554 -0.805 0.000 2.841 77 T HA 0.730 5.120 4.350 0.067 0.000 0.283 77 T C -0.025 174.503 174.700 -0.286 0.000 1.000 77 T CA 0.001 61.784 62.100 -0.528 0.000 0.977 77 T CB 1.938 70.502 68.868 -0.507 0.000 0.979 77 T HN 0.521 nan 8.240 nan 0.000 0.446 78 A N 2.703 125.428 122.820 -0.157 0.000 2.337 78 A HA 0.867 5.227 4.320 0.067 0.000 0.329 78 A C -1.585 176.057 177.584 0.096 0.000 1.146 78 A CA -0.659 51.480 52.037 0.169 0.000 0.800 78 A CB 0.726 19.958 19.000 0.388 0.000 1.220 78 A HN 0.806 nan 8.150 nan 0.000 0.472 79 Y N 0.177 120.676 120.300 0.332 0.000 2.570 79 Y HA 0.689 5.279 4.550 0.067 0.000 0.345 79 Y C -0.531 175.224 175.900 -0.241 0.000 1.014 79 Y CA -1.006 57.163 58.100 0.115 0.000 1.063 79 Y CB 2.125 40.600 38.460 0.025 0.000 1.272 79 Y HN 0.559 nan 8.280 nan 0.000 0.477 80 L N 3.089 124.096 121.223 -0.360 0.000 2.406 80 L HA 0.500 4.881 4.340 0.067 0.000 0.272 80 L C -1.185 175.484 176.870 -0.336 0.000 0.980 80 L CA -0.551 53.883 54.840 -0.675 0.000 0.831 80 L CB 1.673 42.938 42.059 -1.323 0.000 1.253 80 L HN 0.770 nan 8.230 nan 0.000 0.406 81 Q N 5.235 124.898 119.800 -0.228 0.000 2.323 81 Q HA 0.823 5.203 4.340 0.067 0.000 0.271 81 Q C -1.977 173.948 176.000 -0.125 0.000 1.048 81 Q CA -0.889 54.819 55.803 -0.158 0.000 0.792 81 Q CB 2.591 31.258 28.738 -0.118 0.000 1.280 81 Q HN 0.633 nan 8.270 nan 0.000 0.441 82 L N 1.247 122.467 121.223 -0.005 0.000 2.518 82 L HA 0.498 4.878 4.340 0.067 0.000 0.257 82 L C -0.958 175.922 176.870 0.016 0.000 0.980 82 L CA -0.650 54.195 54.840 0.009 0.000 0.837 82 L CB 2.958 45.024 42.059 0.012 0.000 1.410 82 L HN 0.732 nan 8.230 nan 0.000 0.410 83 Q N 0.102 119.920 119.800 0.029 0.000 2.433 83 Q HA 0.523 4.904 4.340 0.067 0.000 0.279 83 Q C 0.399 176.425 176.000 0.042 0.000 1.105 83 Q CA -0.449 55.370 55.803 0.026 0.000 0.815 83 Q CB 2.547 31.297 28.738 0.019 0.000 1.403 83 Q HN 0.797 nan 8.270 nan 0.000 0.435 84 A N 0.755 123.594 122.820 0.031 0.000 1.978 84 A HA -0.197 4.163 4.320 0.067 0.000 0.220 84 A C 1.861 179.480 177.584 0.058 0.000 1.170 84 A CA 2.254 54.315 52.037 0.039 0.000 0.636 84 A CB -0.621 18.389 19.000 0.016 0.000 0.810 84 A HN 0.745 nan 8.150 nan 0.000 0.448 85 S N -0.521 115.208 115.700 0.049 0.000 2.603 85 S HA -0.066 4.444 4.470 0.067 0.000 0.229 85 S C 0.738 175.403 174.600 0.108 0.000 0.972 85 S CA 0.975 59.210 58.200 0.057 0.000 0.935 85 S CB -0.232 62.983 63.200 0.024 0.000 0.769 85 S HN 0.519 nan 8.310 nan 0.000 0.536 86 D N 1.654 122.137 120.400 0.137 0.000 2.349 86 D HA 0.088 4.768 4.640 0.067 0.000 0.215 86 D C 0.135 176.617 176.300 0.302 0.000 1.016 86 D CA 0.340 54.482 54.000 0.237 0.000 0.870 86 D CB -0.085 40.821 40.800 0.176 0.000 0.917 86 D HN 0.324 nan 8.370 nan 0.000 0.524 87 T N 0.685 115.362 114.554 0.205 0.000 2.946 87 T HA 0.423 4.814 4.350 0.067 0.000 0.311 87 T C 0.651 175.464 174.700 0.188 0.000 1.063 87 T CA 0.464 62.685 62.100 0.201 0.000 1.139 87 T CB 1.103 70.057 68.868 0.143 0.000 0.994 87 T HN 0.285 nan 8.240 nan 0.000 0.547 88 G N 1.558 110.468 108.800 0.182 0.000 2.350 88 G HA2 0.276 4.276 3.960 0.067 0.000 0.304 88 G HA3 0.276 4.276 3.960 0.067 0.000 0.304 88 G C -1.529 173.362 174.900 -0.015 0.000 1.421 88 G CA -1.066 44.045 45.100 0.020 0.000 0.934 88 G HN 0.698 nan 8.290 nan 0.000 0.632 89 K N 0.331 120.654 120.400 -0.128 0.000 2.248 89 K HA 0.585 4.945 4.320 0.067 0.000 0.281 89 K C -1.130 175.266 176.600 -0.339 0.000 1.054 89 K CA -0.567 55.614 56.287 -0.176 0.000 0.903 89 K CB 0.457 32.825 32.500 -0.220 0.000 1.077 89 K HN 0.407 nan 8.250 nan 0.000 0.474 90 Y N 4.058 124.263 120.300 -0.159 0.000 2.335 90 Y HA 0.313 4.911 4.550 0.079 0.000 0.339 90 Y C -0.546 175.321 175.900 -0.056 0.000 0.987 90 Y CA -0.462 57.640 58.100 0.002 0.000 1.140 90 Y CB 0.793 39.328 38.460 0.125 0.000 1.173 90 Y HN 0.391 nan 8.280 nan 0.000 0.486 91 F N 2.528 122.665 119.950 0.311 0.000 2.480 91 F HA 0.584 5.134 4.527 0.038 0.000 0.329 91 F C 0.110 175.887 175.800 -0.039 0.000 1.091 91 F CA -1.051 57.073 58.000 0.206 0.000 0.972 91 F CB 1.135 40.336 39.000 0.334 0.000 1.150 91 F HN 0.500 nan 8.300 nan 0.000 0.467 92 c N 0.508 119.016 118.600 -0.153 0.000 2.397 92 c HA 0.948 5.558 4.570 0.067 0.000 0.343 92 c C -0.129 173.672 174.090 -0.481 0.000 1.188 92 c CA -0.599 55.258 56.329 -0.787 0.000 1.992 92 c CB 1.084 42.865 42.510 -1.215 0.000 2.358 92 c HN 0.944 nan 8.230 nan 0.000 0.518 93 T N 0.655 114.841 114.554 -0.613 0.000 2.889 93 T HA 0.513 4.903 4.350 0.067 0.000 0.315 93 T C -1.390 173.138 174.700 -0.287 0.000 1.291 93 T CA -0.481 61.225 62.100 -0.657 0.000 1.028 93 T CB 1.502 69.425 68.868 -1.575 0.000 1.235 93 T HN 1.053 nan 8.240 nan 0.000 0.491 94 R N 3.156 123.552 120.500 -0.173 0.000 2.346 94 R HA 0.616 4.996 4.340 0.067 0.000 0.311 94 R C -1.097 175.207 176.300 0.006 0.000 0.983 94 R CA -0.759 55.316 56.100 -0.042 0.000 0.880 94 R CB 0.912 31.119 30.300 -0.156 0.000 1.100 94 R HN 0.514 nan 8.270 nan 0.000 0.453 95 L N 5.511 126.722 121.223 -0.019 0.000 2.278 95 L HA 0.244 4.624 4.340 0.067 0.000 0.287 95 L C -1.299 175.464 176.870 -0.177 0.000 1.072 95 L CA -0.211 54.436 54.840 -0.322 0.000 0.819 95 L CB 0.461 42.294 42.059 -0.375 0.000 1.176 95 L HN 0.551 nan 8.230 nan 0.000 0.435 96 Y N 5.121 125.210 120.300 -0.352 0.000 2.334 96 Y HA 0.500 5.090 4.550 0.067 0.000 0.328 96 Y C -0.733 174.925 175.900 -0.403 0.000 1.130 96 Y CA -0.764 57.077 58.100 -0.433 0.000 1.163 96 Y CB 1.499 39.568 38.460 -0.651 0.000 1.207 96 Y HN 0.602 nan 8.280 nan 0.000 0.471 97 L N 7.387 128.041 121.223 -0.948 0.000 2.259 97 L HA 0.445 4.826 4.340 0.067 0.000 0.288 97 L C -1.752 174.642 176.870 -0.793 0.000 1.051 97 L CA -0.284 54.195 54.840 -0.602 0.000 0.824 97 L CB -0.653 41.171 42.059 -0.392 0.000 1.206 97 L HN 0.469 nan 8.230 nan 0.000 0.429 98 F N 3.881 123.681 119.950 -0.250 0.000 2.444 98 F HA 0.252 4.818 4.527 0.065 0.000 0.360 98 F C 1.228 176.982 175.800 -0.077 0.000 1.106 98 F CA 0.004 57.974 58.000 -0.050 0.000 1.170 98 F CB 0.645 39.690 39.000 0.075 0.000 1.113 98 F HN 0.562 nan 8.300 nan 0.000 0.521 99 E N 3.175 123.415 120.200 0.066 0.000 2.368 99 E HA 0.052 4.442 4.350 0.067 0.000 0.188 99 E C -0.537 176.103 176.600 0.068 0.000 1.061 99 E CA -0.194 56.225 56.400 0.032 0.000 0.933 99 E CB -0.025 29.664 29.700 -0.018 0.000 1.091 99 E HN 0.396 nan 8.360 nan 0.000 0.458 100 F N 2.642 122.664 119.950 0.120 0.000 2.556 100 F HA -0.006 4.565 4.527 0.073 0.000 0.344 100 F C 1.488 177.380 175.800 0.154 0.000 1.255 100 F CA -0.290 57.709 58.000 -0.001 0.000 1.091 100 F CB 0.211 39.124 39.000 -0.145 0.000 1.325 100 F HN 0.084 nan 8.300 nan 0.000 0.627 101 D N 1.401 121.911 120.400 0.182 0.000 2.305 101 D HA -0.032 4.649 4.640 0.067 0.000 0.206 101 D C 0.346 176.748 176.300 0.170 0.000 0.974 101 D CA 0.431 54.539 54.000 0.180 0.000 0.871 101 D CB 0.306 41.112 40.800 0.011 0.000 0.947 101 D HN 0.289 nan 8.370 nan 0.000 0.516 102 L N 0.313 121.566 121.223 0.050 0.000 2.341 102 L HA 0.516 4.896 4.340 0.067 0.000 0.278 102 L C -1.886 174.969 176.870 -0.026 0.000 1.005 102 L CA -0.700 54.173 54.840 0.055 0.000 0.818 102 L CB 1.646 43.674 42.059 -0.052 0.000 1.259 102 L HN -0.096 nan 8.230 nan 0.000 0.418 103 W N 3.435 124.746 121.300 0.017 0.000 2.883 103 W HA 0.726 5.433 4.660 0.078 0.000 0.335 103 W C 0.531 177.086 176.519 0.060 0.000 1.083 103 W CA -0.568 56.786 57.345 0.014 0.000 1.233 103 W CB 1.915 31.345 29.460 -0.051 0.000 1.412 103 W HN 0.794 nan 8.180 nan 0.000 0.490 104 G N 1.515 110.490 108.800 0.293 0.000 2.616 104 G HA2 0.205 4.205 3.960 0.067 0.000 0.268 104 G HA3 0.205 4.205 3.960 0.067 0.000 0.268 104 G C 0.662 175.777 174.900 0.358 0.000 1.213 104 G CA -0.363 44.878 45.100 0.236 0.000 0.926 104 G HN 0.536 nan 8.290 nan 0.000 0.523 105 Q N -0.147 119.795 119.800 0.237 0.000 2.444 105 Q HA 0.237 4.617 4.340 0.067 0.000 0.206 105 Q C 0.815 176.920 176.000 0.176 0.000 0.948 105 Q CA 0.902 56.842 55.803 0.229 0.000 0.946 105 Q CB -0.371 28.443 28.738 0.126 0.000 1.027 105 Q HN 1.783 nan 8.270 nan 0.000 0.513 106 G N 0.293 109.135 108.800 0.071 0.000 2.705 106 G HA2 -0.155 3.845 3.960 0.067 0.000 0.686 106 G HA3 -0.155 3.845 3.960 0.067 0.000 0.686 106 G C -0.914 173.898 174.900 -0.146 0.000 1.285 106 G CA -0.232 44.647 45.100 -0.369 0.000 0.800 106 G HN 0.211 nan 8.290 nan 0.000 0.611 107 T N 2.149 116.640 114.554 -0.105 0.000 2.864 107 T HA 0.513 4.904 4.350 0.067 0.000 0.299 107 T C 0.269 174.998 174.700 0.048 0.000 1.011 107 T CA -0.339 61.773 62.100 0.020 0.000 0.975 107 T CB 1.341 70.270 68.868 0.102 0.000 0.962 107 T HN 0.820 nan 8.240 nan 0.000 0.448 108 M N 5.572 125.188 119.600 0.027 0.000 2.146 108 M HA 0.408 4.928 4.480 0.067 0.000 0.352 108 M C -1.218 175.146 176.300 0.106 0.000 1.343 108 M CA -0.661 54.674 55.300 0.059 0.000 1.115 108 M CB -0.177 32.440 32.600 0.029 0.000 1.657 108 M HN 0.379 nan 8.290 nan 0.000 0.471 109 I N 6.974 127.652 120.570 0.179 0.000 2.382 109 I HA 0.323 4.533 4.170 0.067 0.000 0.286 109 I C -1.242 174.981 176.117 0.176 0.000 1.002 109 I CA -0.795 60.604 61.300 0.166 0.000 1.135 109 I CB 1.135 39.239 38.000 0.173 0.000 1.288 109 I HN 0.586 nan 8.210 nan 0.000 0.448 110 L N 8.891 130.205 121.223 0.151 0.000 2.294 110 L HA 0.493 4.873 4.340 0.067 0.000 0.283 110 L C -0.676 176.299 176.870 0.176 0.000 1.015 110 L CA -0.407 54.542 54.840 0.181 0.000 0.831 110 L CB 1.478 43.664 42.059 0.212 0.000 1.217 110 L HN 0.252 nan 8.230 nan 0.000 0.420 111 V N 4.617 124.621 119.914 0.151 0.000 2.318 111 V HA 0.662 4.823 4.120 0.067 0.000 0.271 111 V C 0.176 176.327 176.094 0.094 0.000 1.030 111 V CA -0.129 62.238 62.300 0.112 0.000 0.844 111 V CB 0.698 32.574 31.823 0.088 0.000 1.015 111 V HN 0.866 nan 8.190 nan 0.000 0.460 112 S N 2.798 118.548 115.700 0.084 0.000 2.556 112 S HA 0.437 4.948 4.470 0.067 0.000 0.271 112 S C 0.704 175.258 174.600 -0.076 0.000 1.135 112 S CA 0.090 58.285 58.200 -0.009 0.000 0.858 112 S CB 2.235 65.419 63.200 -0.026 0.000 1.114 112 S HN 0.851 nan 8.310 nan 0.000 0.468 113 S N 1.950 117.570 115.700 -0.134 0.000 2.605 113 S HA 0.314 4.824 4.470 0.067 0.000 0.217 113 S C 0.914 175.384 174.600 -0.216 0.000 0.958 113 S CA 0.009 58.133 58.200 -0.126 0.000 0.919 113 S CB -0.366 62.780 63.200 -0.090 0.000 0.780 113 S HN 0.979 nan 8.310 nan 0.000 0.507 114 G N 1.189 109.729 108.800 -0.433 0.000 2.442 114 G HA2 0.443 4.443 3.960 0.067 0.000 0.249 114 G HA3 0.443 4.443 3.960 0.067 0.000 0.249 114 G C -0.370 174.242 174.900 -0.480 0.000 1.263 114 G CA -0.263 44.461 45.100 -0.627 0.000 0.846 114 G HN 0.283 nan 8.290 nan 0.000 0.555 115 T N 1.091 115.525 114.554 -0.200 0.000 2.922 115 T HA 0.352 4.742 4.350 0.067 0.000 0.285 115 T C 0.749 175.581 174.700 0.221 0.000 1.005 115 T CA -0.141 61.973 62.100 0.023 0.000 1.061 115 T CB 1.128 70.014 68.868 0.029 0.000 1.007 115 T HN 0.443 nan 8.240 nan 0.000 0.502 116 T N 3.884 118.629 114.554 0.318 0.000 2.829 116 T HA 0.193 4.584 4.350 0.067 0.000 0.293 116 T C 0.089 174.961 174.700 0.286 0.000 0.970 116 T CA 0.407 62.739 62.100 0.386 0.000 1.168 116 T CB -0.106 68.913 68.868 0.252 0.000 0.911 116 T HN 0.443 nan 8.240 nan 0.000 0.535 117 K N 2.167 122.764 120.400 0.329 0.000 2.501 117 K HA 0.566 4.927 4.320 0.067 0.000 0.252 117 K C 0.016 176.691 176.600 0.126 0.000 0.934 117 K CA -0.793 55.615 56.287 0.202 0.000 0.797 117 K CB 1.754 34.343 32.500 0.149 0.000 1.270 117 K HN 0.684 nan 8.250 nan 0.000 0.431 118 G N 3.321 112.176 108.800 0.090 0.000 2.476 118 G HA2 0.382 4.382 3.960 0.067 0.000 0.269 118 G HA3 0.382 4.382 3.960 0.067 0.000 0.269 118 G C -2.446 172.425 174.900 -0.049 0.000 1.195 118 G CA -1.046 44.050 45.100 -0.007 0.000 0.843 118 G HN 0.450 nan 8.290 nan 0.000 0.545 119 P HA 0.283 nan 4.420 nan 0.000 0.278 119 P C -0.440 176.794 177.300 -0.109 0.000 1.258 119 P CA -0.441 62.640 63.100 -0.031 0.000 0.811 119 P CB 1.656 33.346 31.700 -0.016 0.000 1.063 120 S N -0.053 115.550 115.700 -0.162 0.000 2.508 120 S HA 0.378 4.888 4.470 0.067 0.000 0.284 120 S C -0.184 174.055 174.600 -0.601 0.000 1.192 120 S CA -0.553 57.410 58.200 -0.396 0.000 1.070 120 S CB 0.530 63.465 63.200 -0.442 0.000 1.004 120 S HN 0.179 nan 8.310 nan 0.000 0.493 121 V N 4.888 124.427 119.914 -0.625 0.000 2.384 121 V HA 0.526 4.686 4.120 0.067 0.000 0.287 121 V C -1.074 174.702 176.094 -0.530 0.000 1.020 121 V CA -0.542 61.481 62.300 -0.461 0.000 0.850 121 V CB 0.529 32.206 31.823 -0.245 0.000 0.987 121 V HN 0.706 nan 8.190 nan 0.000 0.436 122 F N 6.159 126.126 119.950 0.029 0.000 2.508 122 F HA 0.650 5.217 4.527 0.066 0.000 0.325 122 F C -2.098 173.733 175.800 0.052 0.000 1.090 122 F CA -2.903 55.119 58.000 0.036 0.000 0.945 122 F CB 1.965 40.987 39.000 0.038 0.000 1.156 122 F HN 0.281 nan 8.300 nan 0.000 0.463 123 P HA 0.284 nan 4.420 nan 0.000 0.278 123 P C -0.999 176.408 177.300 0.179 0.000 1.238 123 P CA -0.238 62.978 63.100 0.193 0.000 0.794 123 P CB 1.581 33.378 31.700 0.162 0.000 0.955 124 L N 2.022 123.348 121.223 0.172 0.000 2.356 124 L HA 0.416 4.797 4.340 0.067 0.000 0.264 124 L C 0.842 177.772 176.870 0.099 0.000 1.029 124 L CA -0.950 53.966 54.840 0.127 0.000 0.897 124 L CB 0.844 42.984 42.059 0.134 0.000 1.256 124 L HN 0.398 nan 8.230 nan 0.000 0.444 125 A N 4.290 127.157 122.820 0.079 0.000 2.565 125 A HA 0.281 4.642 4.320 0.067 0.000 0.237 125 A C -2.101 175.501 177.584 0.029 0.000 1.053 125 A CA -0.696 51.377 52.037 0.060 0.000 0.755 125 A CB -0.573 18.458 19.000 0.052 0.000 0.980 125 A HN 0.433 nan 8.150 nan 0.000 0.506 126 P HA 0.028 nan 4.420 nan 0.000 0.259 126 P C -0.299 176.994 177.300 -0.011 0.000 1.163 126 P CA 0.863 63.949 63.100 -0.024 0.000 0.760 126 P CB 0.449 32.133 31.700 -0.026 0.000 0.762 127 S N 2.495 118.183 115.700 -0.020 0.000 2.547 127 S HA 0.394 4.905 4.470 0.067 0.000 0.281 127 S C -0.356 174.233 174.600 -0.017 0.000 1.118 127 S CA -0.626 57.568 58.200 -0.011 0.000 0.947 127 S CB 0.777 63.975 63.200 -0.004 0.000 1.053 127 S HN 0.349 nan 8.310 nan 0.000 0.482 128 S N 2.863 118.555 115.700 -0.012 0.000 2.593 128 S HA 0.084 4.595 4.470 0.067 0.000 0.300 128 S C 0.877 175.469 174.600 -0.014 0.000 1.267 128 S CA 0.525 58.716 58.200 -0.014 0.000 1.065 128 S CB 0.409 63.604 63.200 -0.008 0.000 0.807 128 S HN 0.838 nan 8.310 nan 0.000 0.499 129 K N 2.539 122.928 120.400 -0.019 0.000 2.353 129 K HA 0.223 4.584 4.320 0.067 0.000 0.206 129 K C 0.354 176.946 176.600 -0.014 0.000 1.191 129 K CA 0.051 56.328 56.287 -0.017 0.000 0.897 129 K CB 0.162 32.647 32.500 -0.025 0.000 1.283 129 K HN 0.511 nan 8.250 nan 0.000 0.477 130 S N 2.336 118.027 115.700 -0.016 0.000 3.965 130 S HA 0.077 4.588 4.470 0.067 0.000 0.195 130 S C -0.875 173.719 174.600 -0.009 0.000 1.449 130 S CA 0.037 58.229 58.200 -0.013 0.000 0.965 130 S CB 0.303 63.495 63.200 -0.014 0.000 1.459 130 S HN 0.395 nan 8.310 nan 0.000 0.476 131 T N 2.415 116.965 114.554 -0.008 0.000 3.473 131 T HA -0.229 4.161 4.350 0.067 0.000 0.403 131 T C 0.792 175.489 174.700 -0.005 0.000 0.768 131 T CA 0.783 62.880 62.100 -0.006 0.000 2.009 131 T CB -2.175 66.690 68.868 -0.005 0.000 1.715 131 T HN 1.170 nan 8.240 nan 0.000 0.666 132 S N -2.677 113.020 115.700 -0.006 0.000 3.420 132 S HA -0.263 4.247 4.470 0.067 0.000 0.367 132 S C 1.599 176.197 174.600 -0.004 0.000 1.063 132 S CA 1.341 59.538 58.200 -0.004 0.000 1.073 132 S CB -1.723 61.476 63.200 -0.003 0.000 0.905 132 S HN 1.334 nan 8.310 nan 0.000 0.485 133 G N 0.535 109.332 108.800 -0.005 0.000 2.437 133 G HA2 0.482 4.482 3.960 0.067 0.000 0.212 133 G HA3 0.482 4.482 3.960 0.067 0.000 0.212 133 G C 0.969 175.866 174.900 -0.004 0.000 1.174 133 G CA 0.270 45.367 45.100 -0.005 0.000 0.811 133 G HN 1.593 nan 8.290 nan 0.000 0.537 134 G N -1.247 107.549 108.800 -0.007 0.000 4.275 134 G HA2 0.249 4.250 3.960 0.067 0.000 0.153 134 G HA3 0.249 4.250 3.960 0.067 0.000 0.153 134 G C 0.385 175.279 174.900 -0.010 0.000 0.977 134 G CA 0.892 45.989 45.100 -0.006 0.000 0.809 134 G HN 0.844 nan 8.290 nan 0.000 0.528 135 T N -0.978 113.567 114.554 -0.016 0.000 2.918 135 T HA 0.841 5.231 4.350 0.067 0.000 0.286 135 T C -0.291 174.389 174.700 -0.034 0.000 1.026 135 T CA 0.085 62.169 62.100 -0.027 0.000 1.031 135 T CB 2.530 71.379 68.868 -0.032 0.000 1.046 135 T HN 1.148 nan 8.240 nan 0.000 0.479 136 A N 0.905 123.693 122.820 -0.053 0.000 2.515 136 A HA 0.948 5.308 4.320 0.067 0.000 0.296 136 A C -0.544 176.983 177.584 -0.094 0.000 1.094 136 A CA -0.896 51.104 52.037 -0.061 0.000 0.718 136 A CB 1.405 20.370 19.000 -0.059 0.000 1.307 136 A HN 1.573 nan 8.150 nan 0.000 0.408 137 A N 0.574 123.345 122.820 -0.081 0.000 2.331 137 A HA 0.777 5.138 4.320 0.067 0.000 0.320 137 A C -0.713 176.812 177.584 -0.099 0.000 1.138 137 A CA -0.397 51.585 52.037 -0.092 0.000 0.790 137 A CB 0.484 19.462 19.000 -0.037 0.000 1.206 137 A HN 2.049 nan 8.150 nan 0.000 0.470 138 L N 0.018 121.146 121.223 -0.159 0.000 2.359 138 L HA 1.101 5.481 4.340 0.067 0.000 0.256 138 L C 0.028 176.853 176.870 -0.074 0.000 1.026 138 L CA -0.015 54.753 54.840 -0.121 0.000 0.828 138 L CB 1.539 43.466 42.059 -0.221 0.000 1.406 138 L HN 1.281 nan 8.230 nan 0.000 0.413 139 G N -1.201 107.673 108.800 0.123 0.000 2.494 139 G HA2 0.551 4.551 3.960 0.067 0.000 0.308 139 G HA3 0.551 4.551 3.960 0.067 0.000 0.308 139 G C -1.986 173.195 174.900 0.468 0.000 1.263 139 G CA -0.283 45.035 45.100 0.363 0.000 0.840 139 G HN 0.822 nan 8.290 nan 0.000 0.479 140 c N -0.411 118.448 118.600 0.430 0.000 2.609 140 c HA 0.696 5.307 4.570 0.067 0.000 0.313 140 c C -0.589 173.616 174.090 0.191 0.000 1.175 140 c CA -0.576 55.891 56.329 0.230 0.000 1.434 140 c CB 0.773 43.305 42.510 0.037 0.000 2.005 140 c HN 0.795 nan 8.230 nan 0.000 0.471 141 L N 4.771 126.100 121.223 0.177 0.000 2.257 141 L HA 0.663 5.043 4.340 0.067 0.000 0.290 141 L C -0.543 176.403 176.870 0.126 0.000 1.044 141 L CA 0.215 55.166 54.840 0.186 0.000 0.810 141 L CB 1.022 43.234 42.059 0.255 0.000 1.193 141 L HN 0.504 nan 8.230 nan 0.000 0.425 142 V N 5.392 125.379 119.914 0.123 0.000 2.288 142 V HA 0.410 4.570 4.120 0.067 0.000 0.266 142 V C 0.148 176.367 176.094 0.209 0.000 1.048 142 V CA -0.659 61.690 62.300 0.082 0.000 0.842 142 V CB 0.604 32.449 31.823 0.036 0.000 1.064 142 V HN 0.728 nan 8.190 nan 0.000 0.472 143 K N 3.033 123.518 120.400 0.142 0.000 2.138 143 K HA 0.434 4.794 4.320 0.067 0.000 0.263 143 K C -0.151 176.545 176.600 0.160 0.000 0.965 143 K CA -0.229 56.166 56.287 0.180 0.000 0.868 143 K CB 0.736 33.386 32.500 0.249 0.000 1.083 143 K HN 0.609 nan 8.250 nan 0.000 0.443 144 D N 2.794 123.257 120.400 0.104 0.000 3.038 144 D HA -0.252 4.428 4.640 0.067 0.000 0.229 144 D C -1.057 175.297 176.300 0.090 0.000 1.182 144 D CA 1.215 55.244 54.000 0.047 0.000 0.852 144 D CB -1.214 39.620 40.800 0.057 0.000 0.932 144 D HN 0.502 nan 8.370 nan 0.000 0.406 145 Y N -1.270 119.056 120.300 0.044 0.000 2.630 145 Y HA 0.819 5.408 4.550 0.064 0.000 0.337 145 Y C -0.869 175.161 175.900 0.217 0.000 1.051 145 Y CA -1.813 56.256 58.100 -0.051 0.000 1.121 145 Y CB 1.605 39.843 38.460 -0.371 0.000 1.299 145 Y HN 0.002 nan 8.280 nan 0.000 0.498 146 F N 3.003 123.069 119.950 0.193 0.000 2.639 146 F HA 0.613 5.179 4.527 0.065 0.000 0.320 146 F C -3.143 172.899 175.800 0.403 0.000 1.128 146 F CA -1.865 56.321 58.000 0.311 0.000 1.037 146 F CB 2.246 41.363 39.000 0.194 0.000 1.288 146 F HN 0.457 nan 8.300 nan 0.000 0.463 147 P HA 0.323 nan 4.420 nan 0.000 0.325 147 P C -1.080 176.143 177.300 -0.128 0.000 1.298 147 P CA -0.304 62.313 63.100 -0.805 0.000 0.771 147 P CB 1.469 32.536 31.700 -1.055 0.000 1.389 148 E N 0.083 120.056 120.200 -0.378 0.000 2.371 148 E HA 0.272 4.662 4.350 0.067 0.000 0.257 148 E C -1.721 174.812 176.600 -0.112 0.000 1.134 148 E CA -1.163 55.128 56.400 -0.182 0.000 0.919 148 E CB -0.104 29.366 29.700 -0.384 0.000 1.025 148 E HN 0.460 nan 8.360 nan 0.000 0.438 149 P HA 0.347 nan 4.420 nan 0.000 0.310 149 P C -1.261 176.015 177.300 -0.041 0.000 1.292 149 P CA -0.573 62.512 63.100 -0.024 0.000 0.861 149 P CB 1.359 33.025 31.700 -0.057 0.000 1.337 150 V N -3.646 116.187 119.914 -0.136 0.000 2.914 150 V HA 0.864 5.025 4.120 0.067 0.000 0.314 150 V C -0.369 175.639 176.094 -0.144 0.000 1.084 150 V CA -0.720 61.450 62.300 -0.217 0.000 0.963 150 V CB 1.184 32.689 31.823 -0.529 0.000 1.025 150 V HN 0.808 nan 8.190 nan 0.000 0.432 151 T N -0.089 114.387 114.554 -0.129 0.000 2.856 151 T HA 0.839 5.230 4.350 0.067 0.000 0.283 151 T C -0.733 173.898 174.700 -0.114 0.000 1.008 151 T CA -0.735 61.306 62.100 -0.097 0.000 0.997 151 T CB 1.614 70.434 68.868 -0.080 0.000 0.992 151 T HN 0.962 nan 8.240 nan 0.000 0.454 152 V N 2.031 121.889 119.914 -0.094 0.000 2.588 152 V HA 0.765 4.925 4.120 0.067 0.000 0.304 152 V C 0.005 176.031 176.094 -0.113 0.000 1.042 152 V CA -0.695 61.522 62.300 -0.140 0.000 0.877 152 V CB 1.678 33.434 31.823 -0.112 0.000 0.996 152 V HN 1.151 nan 8.190 nan 0.000 0.425 153 S N 3.310 118.890 115.700 -0.199 0.000 2.677 153 S HA 0.828 5.338 4.470 0.067 0.000 0.304 153 S C -2.088 172.351 174.600 -0.269 0.000 1.108 153 S CA -0.488 57.655 58.200 -0.096 0.000 0.944 153 S CB 1.566 64.734 63.200 -0.054 0.000 1.127 153 S HN 0.561 nan 8.310 nan 0.000 0.511 154 W N 1.575 122.890 121.300 0.026 0.000 2.739 154 W HA 0.493 5.191 4.660 0.064 0.000 0.331 154 W C -0.057 176.487 176.519 0.041 0.000 1.049 154 W CA -0.416 56.960 57.345 0.052 0.000 1.234 154 W CB 0.953 30.463 29.460 0.084 0.000 1.404 154 W HN 0.796 nan 8.180 nan 0.000 0.477 155 N N 1.995 120.833 118.700 0.232 0.000 2.725 155 N HA -0.237 4.543 4.740 0.067 0.000 0.251 155 N C 0.186 175.738 175.510 0.070 0.000 1.031 155 N CA 1.729 54.857 53.050 0.130 0.000 0.720 155 N CB -1.601 36.964 38.487 0.131 0.000 0.930 155 N HN 0.563 nan 8.380 nan 0.000 0.543 156 S N -2.961 112.759 115.700 0.033 0.000 3.561 156 S HA -0.161 4.349 4.470 0.067 0.000 0.318 156 S C 1.325 175.939 174.600 0.023 0.000 1.181 156 S CA 1.813 60.019 58.200 0.010 0.000 0.916 156 S CB -1.537 61.665 63.200 0.004 0.000 0.966 156 S HN 1.648 nan 8.310 nan 0.000 0.550 157 G N -0.527 108.304 108.800 0.052 0.000 2.176 157 G HA2 -0.109 3.892 3.960 0.067 0.000 0.232 157 G HA3 -0.109 3.892 3.960 0.067 0.000 0.232 157 G C 0.832 175.772 174.900 0.065 0.000 0.986 157 G CA 0.885 46.020 45.100 0.057 0.000 0.643 157 G HN 1.669 nan 8.290 nan 0.000 0.522 158 A N -0.877 121.984 122.820 0.068 0.000 2.014 158 A HA 0.564 4.924 4.320 0.067 0.000 0.218 158 A C 1.185 178.813 177.584 0.073 0.000 1.163 158 A CA 1.669 53.740 52.037 0.057 0.000 0.652 158 A CB 0.055 19.080 19.000 0.042 0.000 0.808 158 A HN 1.305 nan 8.150 nan 0.000 0.449 159 L N 0.825 122.121 121.223 0.121 0.000 2.280 159 L HA 0.485 4.866 4.340 0.067 0.000 0.287 159 L C 0.898 177.847 176.870 0.131 0.000 1.023 159 L CA 0.863 55.781 54.840 0.129 0.000 0.819 159 L CB 1.435 43.607 42.059 0.188 0.000 1.212 159 L HN 0.274 nan 8.230 nan 0.000 0.420 160 T N -1.289 113.310 114.554 0.075 0.000 2.989 160 T HA 0.226 4.616 4.350 0.067 0.000 0.250 160 T C 0.709 175.423 174.700 0.025 0.000 0.981 160 T CA 0.094 62.231 62.100 0.061 0.000 0.980 160 T CB -0.105 68.792 68.868 0.048 0.000 1.133 160 T HN 0.434 nan 8.240 nan 0.000 0.489 161 S N 1.346 117.054 115.700 0.014 0.000 2.533 161 S HA 0.483 4.994 4.470 0.067 0.000 0.282 161 S C 1.463 176.044 174.600 -0.032 0.000 1.304 161 S CA 0.367 58.565 58.200 -0.004 0.000 1.063 161 S CB 0.329 63.530 63.200 0.001 0.000 0.881 161 S HN 1.130 nan 8.310 nan 0.000 0.493 162 G N 1.755 110.532 108.800 -0.039 0.000 2.153 162 G HA2 -0.224 3.776 3.960 0.067 0.000 0.252 162 G HA3 -0.224 3.776 3.960 0.067 0.000 0.252 162 G C 0.005 174.843 174.900 -0.103 0.000 0.994 162 G CA 0.092 45.152 45.100 -0.068 0.000 0.698 162 G HN 0.679 nan 8.290 nan 0.000 0.521 163 V N 0.087 119.956 119.914 -0.076 0.000 2.472 163 V HA 0.705 4.866 4.120 0.067 0.000 0.290 163 V C 0.027 176.129 176.094 0.013 0.000 1.037 163 V CA -0.575 61.674 62.300 -0.085 0.000 0.908 163 V CB 1.820 33.614 31.823 -0.048 0.000 0.985 163 V HN 0.493 nan 8.190 nan 0.000 0.454 164 H N 1.686 120.694 119.070 -0.102 0.000 3.018 164 H HA 0.511 5.105 4.556 0.063 0.000 0.334 164 H C -0.678 174.549 175.328 -0.168 0.000 0.983 164 H CA -0.144 55.791 56.048 -0.189 0.000 1.363 164 H CB 1.522 31.081 29.762 -0.338 0.000 1.668 164 H HN 0.642 nan 8.280 nan 0.000 0.513 165 T N 6.355 120.615 114.554 -0.489 0.000 2.743 165 T HA 0.270 4.661 4.350 0.067 0.000 0.292 165 T C -0.193 174.263 174.700 -0.407 0.000 0.972 165 T CA -0.386 61.582 62.100 -0.220 0.000 0.967 165 T CB -0.113 68.722 68.868 -0.054 0.000 0.926 165 T HN 0.271 nan 8.240 nan 0.000 0.459 166 F N 3.397 123.304 119.950 -0.073 0.000 2.403 166 F HA 0.392 4.953 4.527 0.057 0.000 0.320 166 F C -1.540 174.280 175.800 0.033 0.000 1.176 166 F CA -2.031 55.975 58.000 0.010 0.000 1.206 166 F CB -0.088 38.987 39.000 0.125 0.000 1.235 166 F HN 0.352 nan 8.300 nan 0.000 0.565 167 P HA 0.283 nan 4.420 nan 0.000 0.274 167 P C -1.197 176.233 177.300 0.217 0.000 1.246 167 P CA -0.412 62.800 63.100 0.187 0.000 0.795 167 P CB 0.563 32.364 31.700 0.169 0.000 1.006 168 A N 0.820 123.756 122.820 0.194 0.000 2.286 168 A HA 0.580 4.940 4.320 0.067 0.000 0.286 168 A C -0.121 177.589 177.584 0.211 0.000 1.097 168 A CA -0.392 51.782 52.037 0.227 0.000 0.821 168 A CB 0.226 19.382 19.000 0.260 0.000 1.076 168 A HN 0.423 nan 8.150 nan 0.000 0.490 169 V N -0.776 119.246 119.914 0.181 0.000 2.769 169 V HA 0.770 4.930 4.120 0.067 0.000 0.312 169 V C -0.574 175.567 176.094 0.079 0.000 1.058 169 V CA -0.920 61.451 62.300 0.118 0.000 0.952 169 V CB 1.374 33.230 31.823 0.055 0.000 1.019 169 V HN 0.886 nan 8.190 nan 0.000 0.445 170 L N 4.725 125.939 121.223 -0.015 0.000 2.276 170 L HA 0.503 4.883 4.340 0.067 0.000 0.286 170 L C 0.281 177.049 176.870 -0.171 0.000 1.024 170 L CA 0.037 54.727 54.840 -0.250 0.000 0.826 170 L CB 1.265 43.165 42.059 -0.265 0.000 1.211 170 L HN 1.013 nan 8.230 nan 0.000 0.422 171 Q N 2.372 122.059 119.800 -0.187 0.000 2.318 171 Q HA 0.311 4.692 4.340 0.067 0.000 0.222 171 Q C 0.444 176.372 176.000 -0.120 0.000 1.003 171 Q CA -0.328 55.405 55.803 -0.117 0.000 0.936 171 Q CB 0.729 29.413 28.738 -0.090 0.000 1.204 171 Q HN 0.636 nan 8.270 nan 0.000 0.524 172 S N 0.748 116.399 115.700 -0.081 0.000 2.440 172 S HA -0.168 4.342 4.470 0.067 0.000 0.238 172 S C 1.738 176.287 174.600 -0.084 0.000 1.010 172 S CA 1.440 59.597 58.200 -0.072 0.000 0.972 172 S CB -0.321 62.849 63.200 -0.050 0.000 0.774 172 S HN 0.759 nan 8.310 nan 0.000 0.501 173 S N 0.386 116.030 115.700 -0.094 0.000 2.522 173 S HA 0.298 4.808 4.470 0.067 0.000 0.227 173 S C 1.617 176.133 174.600 -0.140 0.000 0.986 173 S CA 0.712 58.853 58.200 -0.098 0.000 0.929 173 S CB -0.231 62.921 63.200 -0.079 0.000 0.769 173 S HN 0.766 nan 8.310 nan 0.000 0.529 174 G N 0.516 109.209 108.800 -0.177 0.000 2.175 174 G HA2 -0.201 3.800 3.960 0.067 0.000 0.244 174 G HA3 -0.201 3.800 3.960 0.067 0.000 0.244 174 G C -0.099 174.631 174.900 -0.285 0.000 0.982 174 G CA 0.236 45.196 45.100 -0.233 0.000 0.641 174 G HN 0.529 nan 8.290 nan 0.000 0.527 175 L N -0.106 120.972 121.223 -0.243 0.000 2.344 175 L HA 0.705 5.085 4.340 0.067 0.000 0.272 175 L C 0.470 177.126 176.870 -0.357 0.000 1.035 175 L CA -1.469 53.258 54.840 -0.189 0.000 0.807 175 L CB 0.948 42.957 42.059 -0.085 0.000 1.237 175 L HN 0.078 nan 8.230 nan 0.000 0.442 176 Y N -0.050 120.056 120.300 -0.325 0.000 2.403 176 Y HA 0.485 5.067 4.550 0.052 0.000 0.323 176 Y C 0.384 175.913 175.900 -0.619 0.000 1.226 176 Y CA -0.270 57.510 58.100 -0.533 0.000 1.235 176 Y CB 1.815 39.778 38.460 -0.827 0.000 1.248 176 Y HN 0.444 nan 8.280 nan 0.000 0.489 177 S N 1.673 117.308 115.700 -0.107 0.000 2.533 177 S HA 0.755 5.266 4.470 0.067 0.000 0.271 177 S C -1.733 172.999 174.600 0.219 0.000 1.143 177 S CA -0.750 57.509 58.200 0.099 0.000 0.891 177 S CB 1.653 64.899 63.200 0.077 0.000 1.105 177 S HN 0.534 nan 8.310 nan 0.000 0.468 178 L N -0.587 120.819 121.223 0.305 0.000 2.630 178 L HA 1.005 5.386 4.340 0.067 0.000 0.258 178 L C -0.774 176.227 176.870 0.219 0.000 1.072 178 L CA -0.512 54.481 54.840 0.256 0.000 0.885 178 L CB 1.342 43.579 42.059 0.298 0.000 1.502 178 L HN 0.487 nan 8.230 nan 0.000 0.406 179 S N -0.382 115.464 115.700 0.243 0.000 2.569 179 S HA 0.820 5.330 4.470 0.067 0.000 0.280 179 S C -1.209 173.636 174.600 0.408 0.000 1.111 179 S CA -0.613 57.748 58.200 0.267 0.000 0.887 179 S CB 1.747 65.057 63.200 0.185 0.000 1.095 179 S HN 0.882 nan 8.310 nan 0.000 0.476 180 S N 1.390 117.322 115.700 0.388 0.000 2.561 180 S HA 0.703 5.214 4.470 0.067 0.000 0.303 180 S C -1.151 173.747 174.600 0.496 0.000 1.110 180 S CA -0.522 57.943 58.200 0.442 0.000 1.034 180 S CB 1.119 64.590 63.200 0.451 0.000 1.010 180 S HN 0.616 nan 8.310 nan 0.000 0.482 181 V N 5.727 125.853 119.914 0.354 0.000 2.715 181 V HA 0.836 4.996 4.120 0.067 0.000 0.310 181 V C -1.137 174.895 176.094 -0.104 0.000 1.054 181 V CA -0.379 62.020 62.300 0.166 0.000 0.928 181 V CB 1.990 33.964 31.823 0.252 0.000 1.007 181 V HN 0.733 nan 8.190 nan 0.000 0.437 182 V N 4.726 124.430 119.914 -0.349 0.000 2.540 182 V HA 0.494 4.655 4.120 0.067 0.000 0.302 182 V C 0.062 175.960 176.094 -0.327 0.000 1.035 182 V CA -0.458 61.550 62.300 -0.485 0.000 0.873 182 V CB 1.993 33.265 31.823 -0.919 0.000 0.992 182 V HN 0.944 nan 8.190 nan 0.000 0.428 183 T N 4.961 119.383 114.554 -0.220 0.000 2.744 183 T HA 0.639 5.029 4.350 0.067 0.000 0.291 183 T C -0.186 174.418 174.700 -0.160 0.000 0.957 183 T CA -0.305 61.700 62.100 -0.158 0.000 1.002 183 T CB 1.181 69.992 68.868 -0.096 0.000 0.919 183 T HN 0.799 nan 8.240 nan 0.000 0.468 184 V N 1.890 121.707 119.914 -0.163 0.000 3.130 184 V HA 0.787 4.947 4.120 0.067 0.000 0.310 184 V C -3.174 172.888 176.094 -0.054 0.000 1.158 184 V CA -3.387 58.848 62.300 -0.108 0.000 1.029 184 V CB 1.846 33.567 31.823 -0.169 0.000 1.057 184 V HN 0.422 nan 8.190 nan 0.000 0.436 185 P HA 0.238 nan 4.420 nan 0.000 0.271 185 P C 0.971 178.278 177.300 0.013 0.000 1.220 185 P CA 0.388 63.492 63.100 0.006 0.000 0.768 185 P CB 1.142 32.855 31.700 0.022 0.000 0.848 186 S N 0.979 116.681 115.700 0.002 0.000 2.419 186 S HA -0.160 4.350 4.470 0.067 0.000 0.235 186 S C 1.558 176.173 174.600 0.025 0.000 1.019 186 S CA 1.429 59.634 58.200 0.007 0.000 0.982 186 S CB -1.086 62.114 63.200 0.001 0.000 0.789 186 S HN 0.351 nan 8.310 nan 0.000 0.490 187 S N 1.423 117.138 115.700 0.026 0.000 2.555 187 S HA 0.111 4.621 4.470 0.067 0.000 0.230 187 S C 1.644 176.270 174.600 0.044 0.000 0.978 187 S CA 0.737 58.954 58.200 0.029 0.000 0.934 187 S CB -0.277 62.935 63.200 0.021 0.000 0.766 187 S HN 0.643 nan 8.310 nan 0.000 0.533 188 S N 1.107 116.847 115.700 0.067 0.000 2.503 188 S HA 0.205 4.715 4.470 0.067 0.000 0.215 188 S C 1.373 176.059 174.600 0.142 0.000 1.003 188 S CA -0.062 58.197 58.200 0.099 0.000 0.910 188 S CB -0.085 63.201 63.200 0.143 0.000 0.790 188 S HN 0.247 nan 8.310 nan 0.000 0.514 189 L N 1.718 123.021 121.223 0.134 0.000 2.263 189 L HA -0.034 4.347 4.340 0.067 0.000 0.216 189 L C 2.123 179.059 176.870 0.111 0.000 1.111 189 L CA 1.443 56.370 54.840 0.146 0.000 0.773 189 L CB -0.892 41.215 42.059 0.079 0.000 0.906 189 L HN 0.433 nan 8.230 nan 0.000 0.439 190 G N -3.512 105.332 108.800 0.074 0.000 3.277 190 G HA2 0.161 4.161 3.960 0.067 0.000 0.243 190 G HA3 0.161 4.161 3.960 0.067 0.000 0.243 190 G C 1.061 175.984 174.900 0.037 0.000 1.107 190 G CA 0.651 45.782 45.100 0.052 0.000 0.771 190 G HN 0.342 nan 8.290 nan 0.000 0.544 191 T N -0.914 113.661 114.554 0.035 0.000 3.250 191 T HA 0.132 4.522 4.350 0.067 0.000 0.265 191 T C 0.648 175.329 174.700 -0.030 0.000 0.973 191 T CA -0.160 61.943 62.100 0.006 0.000 1.040 191 T CB 0.308 69.179 68.868 0.005 0.000 1.167 191 T HN 0.184 nan 8.240 nan 0.000 0.471 192 Q N 2.638 122.406 119.800 -0.053 0.000 2.327 192 Q HA 0.375 4.756 4.340 0.067 0.000 0.254 192 Q C -0.823 174.967 176.000 -0.349 0.000 0.952 192 Q CA 0.517 56.187 55.803 -0.221 0.000 0.884 192 Q CB 0.576 29.137 28.738 -0.296 0.000 1.224 192 Q HN 0.176 nan 8.270 nan 0.000 0.422 193 T N 4.339 118.652 114.554 -0.401 0.000 2.875 193 T HA 0.476 4.867 4.350 0.067 0.000 0.284 193 T C -1.144 173.272 174.700 -0.474 0.000 0.995 193 T CA -0.105 61.828 62.100 -0.278 0.000 1.060 193 T CB 0.287 69.089 68.868 -0.110 0.000 0.967 193 T HN 0.399 nan 8.240 nan 0.000 0.476 194 Y N 2.039 122.421 120.300 0.136 0.000 2.327 194 Y HA 0.557 5.148 4.550 0.068 0.000 0.325 194 Y C -0.157 175.927 175.900 0.308 0.000 0.999 194 Y CA -0.996 57.253 58.100 0.249 0.000 1.195 194 Y CB 0.890 39.482 38.460 0.220 0.000 1.132 194 Y HN 0.455 nan 8.280 nan 0.000 0.455 195 I N 3.959 124.771 120.570 0.404 0.000 2.418 195 I HA 0.392 4.602 4.170 0.067 0.000 0.287 195 I C -0.512 175.563 176.117 -0.070 0.000 1.008 195 I CA -0.922 60.474 61.300 0.159 0.000 1.104 195 I CB 1.274 39.312 38.000 0.063 0.000 1.264 195 I HN 0.651 nan 8.210 nan 0.000 0.438 196 c N 2.999 121.317 118.600 -0.470 0.000 2.330 196 c HA 0.597 5.207 4.570 0.067 0.000 0.344 196 c C -0.183 173.599 174.090 -0.513 0.000 1.273 196 c CA -0.826 54.881 56.329 -1.037 0.000 1.879 196 c CB -0.516 41.093 42.510 -1.501 0.000 2.376 196 c HN 0.786 nan 8.230 nan 0.000 0.534 197 N N 2.146 120.584 118.700 -0.437 0.000 2.444 197 N HA 0.565 5.345 4.740 0.067 0.000 0.262 197 N C -0.946 174.417 175.510 -0.245 0.000 0.974 197 N CA -0.466 52.432 53.050 -0.253 0.000 0.933 197 N CB 1.686 40.075 38.487 -0.164 0.000 1.137 197 N HN 0.642 nan 8.380 nan 0.000 0.498 198 V N 1.983 121.773 119.914 -0.206 0.000 2.435 198 V HA 0.440 4.601 4.120 0.067 0.000 0.290 198 V C -0.328 175.684 176.094 -0.136 0.000 1.030 198 V CA -0.759 61.431 62.300 -0.184 0.000 0.881 198 V CB 1.329 33.035 31.823 -0.194 0.000 0.983 198 V HN 0.698 nan 8.190 nan 0.000 0.445 199 N N 2.096 120.723 118.700 -0.123 0.000 2.399 199 N HA 0.306 5.086 4.740 0.067 0.000 0.284 199 N C -0.972 174.499 175.510 -0.066 0.000 1.025 199 N CA -0.505 52.493 53.050 -0.086 0.000 0.885 199 N CB 1.196 39.632 38.487 -0.084 0.000 1.339 199 N HN 0.809 nan 8.380 nan 0.000 0.487 200 H N 3.904 122.882 119.070 -0.153 0.000 2.736 200 H HA 0.247 4.842 4.556 0.064 0.000 0.271 200 H C 0.212 175.484 175.328 -0.095 0.000 1.184 200 H CA -0.286 55.667 56.048 -0.158 0.000 1.378 200 H CB 0.800 30.463 29.762 -0.165 0.000 1.428 200 H HN 0.611 nan 8.280 nan 0.000 0.500 201 K N 2.972 123.194 120.400 -0.297 0.000 2.074 201 K HA -0.114 4.246 4.320 0.067 0.000 0.209 201 K C -0.953 175.477 176.600 -0.283 0.000 1.048 201 K CA 1.492 57.636 56.287 -0.239 0.000 0.926 201 K CB -0.622 31.769 32.500 -0.182 0.000 0.713 201 K HN 0.455 nan 8.250 nan 0.000 0.444 202 P HA -0.180 nan 4.420 nan 0.000 0.216 202 P C 1.146 178.365 177.300 -0.136 0.000 1.150 202 P CA 1.661 64.574 63.100 -0.312 0.000 0.843 202 P CB 0.056 31.515 31.700 -0.401 0.000 0.787 203 S N -2.681 112.969 115.700 -0.084 0.000 2.540 203 S HA 0.072 4.583 4.470 0.067 0.000 0.218 203 S C 0.854 175.485 174.600 0.051 0.000 0.977 203 S CA -0.105 58.157 58.200 0.105 0.000 0.918 203 S CB -1.189 62.195 63.200 0.307 0.000 0.806 203 S HN 0.228 nan 8.310 nan 0.000 0.496 204 N N 0.603 119.295 118.700 -0.013 0.000 2.735 204 N HA -0.150 4.630 4.740 0.067 0.000 0.248 204 N C -1.277 174.236 175.510 0.005 0.000 1.083 204 N CA 0.778 53.818 53.050 -0.016 0.000 0.703 204 N CB -1.326 37.155 38.487 -0.009 0.000 1.005 204 N HN 0.450 nan 8.380 nan 0.000 0.550 205 T N 1.558 116.130 114.554 0.031 0.000 2.767 205 T HA 0.363 4.754 4.350 0.067 0.000 0.288 205 T C -0.139 174.556 174.700 -0.009 0.000 0.963 205 T CA -0.074 62.042 62.100 0.027 0.000 1.019 205 T CB 1.579 70.487 68.868 0.065 0.000 0.923 205 T HN 0.115 nan 8.240 nan 0.000 0.468 206 K N 2.539 122.922 120.400 -0.029 0.000 2.471 206 K HA 0.683 5.043 4.320 0.067 0.000 0.252 206 K C -1.414 175.149 176.600 -0.061 0.000 0.938 206 K CA -0.734 55.523 56.287 -0.050 0.000 0.796 206 K CB 2.265 34.738 32.500 -0.046 0.000 1.161 206 K HN 0.301 nan 8.250 nan 0.000 0.425 207 V N 2.273 122.136 119.914 -0.085 0.000 2.760 207 V HA 0.327 4.487 4.120 0.067 0.000 0.309 207 V C -1.126 174.902 176.094 -0.110 0.000 1.077 207 V CA -0.992 61.252 62.300 -0.093 0.000 0.910 207 V CB 2.270 34.025 31.823 -0.113 0.000 1.008 207 V HN 0.715 nan 8.190 nan 0.000 0.424 208 D N 3.196 123.542 120.400 -0.091 0.000 2.408 208 D HA 0.506 5.186 4.640 0.067 0.000 0.243 208 D C -0.645 175.608 176.300 -0.079 0.000 1.075 208 D CA -0.561 53.383 54.000 -0.095 0.000 0.832 208 D CB 2.565 43.327 40.800 -0.063 0.000 1.162 208 D HN 0.370 nan 8.370 nan 0.000 0.515 209 K N 1.959 122.300 120.400 -0.098 0.000 2.413 209 K HA 0.209 4.570 4.320 0.067 0.000 0.257 209 K C -0.633 175.969 176.600 0.003 0.000 0.946 209 K CA -0.804 55.454 56.287 -0.048 0.000 0.823 209 K CB 1.112 33.575 32.500 -0.061 0.000 1.109 209 K HN -0.073 nan 8.250 nan 0.000 0.427 210 K N 3.501 123.929 120.400 0.047 0.000 2.322 210 K HA 0.256 4.616 4.320 0.067 0.000 0.283 210 K C -1.102 175.583 176.600 0.143 0.000 1.042 210 K CA -0.390 55.958 56.287 0.100 0.000 0.958 210 K CB 0.836 33.384 32.500 0.081 0.000 0.984 210 K HN 0.441 nan 8.250 nan 0.000 0.473 211 V N 5.350 125.400 119.914 0.226 0.000 2.334 211 V HA 0.307 4.468 4.120 0.067 0.000 0.281 211 V C 0.023 176.246 176.094 0.215 0.000 1.016 211 V CA -0.665 61.775 62.300 0.234 0.000 0.832 211 V CB 1.053 33.074 31.823 0.330 0.000 0.999 211 V HN 0.698 nan 8.190 nan 0.000 0.439 212 E N 5.982 126.273 120.200 0.152 0.000 2.263 212 E HA 0.500 4.891 4.350 0.067 0.000 0.264 212 E C -2.567 174.091 176.600 0.097 0.000 0.923 212 E CA -2.107 54.370 56.400 0.129 0.000 0.802 212 E CB 2.021 31.781 29.700 0.100 0.000 1.228 212 E HN 0.441 nan 8.360 nan 0.000 0.417 213 P HA -0.025 nan 4.420 nan 0.000 0.269 213 P C -0.707 176.623 177.300 0.049 0.000 1.209 213 P CA 0.100 63.235 63.100 0.059 0.000 0.776 213 P CB 0.663 32.395 31.700 0.054 0.000 0.876 214 K N 1.685 122.108 120.400 0.039 0.000 2.455 214 K HA 0.154 4.514 4.320 0.067 0.000 0.269 214 K C 0.686 177.304 176.600 0.029 0.000 0.972 214 K CA 0.355 56.661 56.287 0.033 0.000 0.938 214 K CB -0.163 32.351 32.500 0.024 0.000 0.931 214 K HN 0.578 nan 8.250 nan 0.000 0.507 215 S N 0.000 115.716 115.700 0.026 0.000 2.498 215 S HA 0.000 4.510 4.470 0.067 0.000 0.327 215 S CA 0.000 58.214 58.200 0.023 0.000 1.107 215 S CB 0.000 63.211 63.200 0.019 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517