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 3mls_1_I 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 0.000 176.652 176.600 0.086 0.000 1.382 1 E CA 0.000 56.435 56.400 0.059 0.000 0.976 1 E CB 0.000 29.729 29.700 0.048 0.000 0.812 2 V N 4.958 124.936 119.914 0.107 0.000 2.450 2 V HA 0.123 4.243 4.120 0.000 0.000 0.281 2 V C 0.189 176.366 176.094 0.137 0.000 1.019 2 V CA 0.947 63.342 62.300 0.158 0.000 1.062 2 V CB 0.180 32.079 31.823 0.127 0.000 0.979 2 V HN 0.637 nan 8.190 nan 0.000 0.477 3 Q N 4.924 124.826 119.800 0.171 0.000 2.687 3 Q HA 0.725 5.065 4.340 0.000 0.000 0.295 3 Q C -2.029 174.061 176.000 0.149 0.000 0.920 3 Q CA -1.097 54.787 55.803 0.136 0.000 0.766 3 Q CB 2.127 30.922 28.738 0.094 0.000 1.467 3 Q HN 0.462 nan 8.270 nan 0.000 0.415 4 L N 1.538 122.834 121.223 0.121 0.000 2.406 4 L HA 0.626 4.966 4.340 0.000 0.000 0.272 4 L C -1.227 175.685 176.870 0.070 0.000 0.980 4 L CA -1.104 53.792 54.840 0.094 0.000 0.831 4 L CB 2.325 44.437 42.059 0.088 0.000 1.253 4 L HN 0.515 nan 8.230 nan 0.000 0.406 5 V N 3.046 122.981 119.914 0.036 0.000 2.334 5 V HA 0.323 4.443 4.120 0.000 0.000 0.281 5 V C 0.079 176.190 176.094 0.029 0.000 1.016 5 V CA -0.669 61.652 62.300 0.035 0.000 0.832 5 V CB 1.490 33.324 31.823 0.018 0.000 0.999 5 V HN 0.696 nan 8.190 nan 0.000 0.439 6 E N 2.196 122.428 120.200 0.054 0.000 2.283 6 E HA 0.454 4.804 4.350 0.000 0.000 0.267 6 E C 0.139 176.775 176.600 0.060 0.000 1.045 6 E CA -0.452 55.991 56.400 0.071 0.000 0.884 6 E CB 1.399 31.162 29.700 0.104 0.000 1.106 6 E HN 0.770 nan 8.360 nan 0.000 0.408 7 S N 0.172 115.914 115.700 0.071 0.000 2.600 7 S HA 0.283 4.753 4.470 0.000 0.000 0.265 7 S C 0.648 175.277 174.600 0.048 0.000 1.325 7 S CA -0.689 57.544 58.200 0.056 0.000 1.002 7 S CB 0.870 64.109 63.200 0.065 0.000 0.921 7 S HN 0.611 nan 8.310 nan 0.000 0.554 8 G N 0.028 108.850 108.800 0.036 0.000 2.614 8 G HA2 0.456 4.416 3.960 0.000 0.000 0.239 8 G HA3 0.456 4.416 3.960 0.000 0.000 0.239 8 G C 0.515 175.433 174.900 0.030 0.000 1.240 8 G CA -0.357 44.760 45.100 0.029 0.000 0.842 8 G HN 1.017 nan 8.290 nan 0.000 0.584 9 G N -0.351 108.466 108.800 0.028 0.000 2.594 9 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 9 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 9 G C -0.225 174.695 174.900 0.034 0.000 1.229 9 G CA -0.249 44.871 45.100 0.033 0.000 0.843 9 G HN 0.618 nan 8.290 nan 0.000 0.578 10 E N -1.169 119.056 120.200 0.042 0.000 2.433 10 E HA 0.459 4.809 4.350 0.000 0.000 0.278 10 E C -1.465 175.177 176.600 0.070 0.000 0.976 10 E CA -0.812 55.615 56.400 0.046 0.000 0.793 10 E CB 2.783 32.502 29.700 0.030 0.000 1.311 10 E HN 0.249 nan 8.360 nan 0.000 0.460 11 V N 2.412 122.378 119.914 0.087 0.000 2.444 11 V HA 0.412 4.532 4.120 0.000 0.000 0.294 11 V C -0.514 175.642 176.094 0.104 0.000 1.022 11 V CA -0.722 61.658 62.300 0.133 0.000 0.850 11 V CB 1.431 33.383 31.823 0.215 0.000 0.992 11 V HN 0.475 nan 8.190 nan 0.000 0.426 12 K N 3.628 124.077 120.400 0.082 0.000 2.395 12 K HA 0.573 4.893 4.320 0.000 0.000 0.247 12 K C -0.760 175.864 176.600 0.039 0.000 0.973 12 K CA -0.784 55.534 56.287 0.051 0.000 0.828 12 K CB 2.719 35.234 32.500 0.025 0.000 1.272 12 K HN 0.806 nan 8.250 nan 0.000 0.439 13 Q N 0.476 120.289 119.800 0.022 0.000 2.214 13 Q HA 0.461 4.801 4.340 0.000 0.000 0.251 13 Q C -2.490 173.509 176.000 -0.002 0.000 0.936 13 Q CA -2.156 53.649 55.803 0.003 0.000 0.894 13 Q CB 0.315 29.051 28.738 -0.003 0.000 1.252 13 Q HN 0.105 nan 8.270 nan 0.000 0.448 14 P HA -0.017 nan 4.420 nan 0.000 0.264 14 P C 0.542 177.836 177.300 -0.011 0.000 1.183 14 P CA 1.461 64.555 63.100 -0.010 0.000 0.763 14 P CB 0.378 32.069 31.700 -0.016 0.000 0.807 15 G N 1.134 109.928 108.800 -0.011 0.000 2.213 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 15 G C 0.145 175.037 174.900 -0.013 0.000 0.991 15 G CA -0.361 44.731 45.100 -0.013 0.000 0.629 15 G HN 0.562 nan 8.290 nan 0.000 0.517 16 Q N 0.790 120.583 119.800 -0.011 0.000 2.256 16 Q HA 0.577 4.917 4.340 0.000 0.000 0.232 16 Q C 0.676 176.664 176.000 -0.019 0.000 0.965 16 Q CA 0.218 56.014 55.803 -0.012 0.000 0.908 16 Q CB 1.284 30.018 28.738 -0.006 0.000 1.209 16 Q HN 0.598 nan 8.270 nan 0.000 0.489 17 S N 0.621 116.307 115.700 -0.023 0.000 2.646 17 S HA 0.732 5.202 4.470 0.000 0.000 0.276 17 S C -0.748 173.828 174.600 -0.039 0.000 1.222 17 S CA -0.779 57.401 58.200 -0.034 0.000 1.014 17 S CB 1.200 64.379 63.200 -0.035 0.000 0.991 17 S HN 0.452 nan 8.310 nan 0.000 0.533 18 L N 0.111 121.301 121.223 -0.055 0.000 2.556 18 L HA 0.700 5.040 4.340 0.000 0.000 0.257 18 L C -1.468 175.350 176.870 -0.086 0.000 0.955 18 L CA -0.374 54.426 54.840 -0.066 0.000 0.850 18 L CB 2.064 44.077 42.059 -0.078 0.000 1.398 18 L HN 0.990 nan 8.230 nan 0.000 0.412 19 K N 5.142 125.499 120.400 -0.071 0.000 2.615 19 K HA 0.641 4.961 4.320 0.000 0.000 0.249 19 K C -1.449 175.150 176.600 -0.002 0.000 0.977 19 K CA -0.586 55.665 56.287 -0.060 0.000 0.833 19 K CB 1.197 33.654 32.500 -0.071 0.000 1.208 19 K HN 0.715 nan 8.250 nan 0.000 0.443 20 I N 0.292 120.850 120.570 -0.020 0.000 2.707 20 I HA 0.630 4.800 4.170 0.000 0.000 0.309 20 I C -0.191 176.028 176.117 0.171 0.000 1.001 20 I CA -0.613 60.712 61.300 0.041 0.000 1.129 20 I CB 1.990 39.965 38.000 -0.041 0.000 1.308 20 I HN 0.587 nan 8.210 nan 0.000 0.466 21 S N 3.762 119.566 115.700 0.174 0.000 2.677 21 S HA 0.724 5.194 4.470 0.000 0.000 0.304 21 S C -0.892 173.779 174.600 0.119 0.000 1.108 21 S CA -0.666 57.585 58.200 0.085 0.000 0.944 21 S CB 1.797 64.972 63.200 -0.042 0.000 1.127 21 S HN 1.030 nan 8.310 nan 0.000 0.511 22 c N 2.162 120.764 118.600 0.002 0.000 2.679 22 c HA 0.718 5.289 4.570 0.000 0.000 0.354 22 c C -0.975 173.035 174.090 -0.133 0.000 1.067 22 c CA -0.504 55.820 56.329 -0.009 0.000 1.317 22 c CB 0.068 42.574 42.510 -0.007 0.000 1.843 22 c HN 1.084 nan 8.230 nan 0.000 0.459 23 K N 3.848 124.171 120.400 -0.127 0.000 2.248 23 K HA 0.625 4.945 4.320 0.000 0.000 0.281 23 K C 0.245 176.758 176.600 -0.146 0.000 1.054 23 K CA 0.172 56.342 56.287 -0.194 0.000 0.903 23 K CB 1.008 33.424 32.500 -0.140 0.000 1.077 23 K HN 0.853 nan 8.250 nan 0.000 0.474 24 S N 2.403 117.957 115.700 -0.243 0.000 2.617 24 S HA 0.756 5.226 4.470 0.000 0.000 0.283 24 S C -0.651 173.848 174.600 -0.169 0.000 1.189 24 S CA -0.464 57.668 58.200 -0.112 0.000 1.036 24 S CB 1.097 64.268 63.200 -0.049 0.000 1.014 24 S HN 0.727 nan 8.310 nan 0.000 0.522 25 S N 0.053 115.721 115.700 -0.053 0.000 2.537 25 S HA 0.724 5.194 4.470 0.000 0.000 0.271 25 S C 0.448 175.079 174.600 0.052 0.000 1.148 25 S CA -0.302 57.866 58.200 -0.053 0.000 0.868 25 S CB 0.764 63.950 63.200 -0.024 0.000 1.115 25 S HN 2.477 nan 8.310 nan 0.000 0.461 26 G N 0.473 109.287 108.800 0.023 0.000 2.157 26 G HA2 -0.121 3.839 3.960 0.000 0.000 0.248 26 G HA3 -0.121 3.839 3.960 0.000 0.000 0.248 26 G C -0.293 174.717 174.900 0.183 0.000 0.979 26 G CA 1.004 46.162 45.100 0.096 0.000 0.650 26 G HN 2.229 nan 8.290 nan 0.000 0.529 27 Y N -1.853 118.470 120.300 0.039 0.000 2.689 27 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 27 Y C -0.753 175.176 175.900 0.049 0.000 1.208 27 Y CA -1.733 56.390 58.100 0.038 0.000 1.055 27 Y CB 0.266 38.752 38.460 0.042 0.000 1.304 27 Y HN -0.078 nan 8.280 nan 0.000 0.455 28 N N 2.672 121.438 118.700 0.109 0.000 2.406 28 N HA 0.024 4.764 4.740 0.000 0.000 0.269 28 N C 0.369 175.835 175.510 -0.073 0.000 1.210 28 N CA 0.149 53.195 53.050 -0.006 0.000 0.966 28 N CB 0.063 38.573 38.487 0.037 0.000 1.293 28 N HN 0.788 nan 8.380 nan 0.000 0.491 29 F N 2.904 122.591 119.950 -0.438 0.000 2.120 29 F HA -0.153 4.374 4.527 0.000 0.000 0.300 29 F C 1.647 177.379 175.800 -0.114 0.000 1.095 29 F CA 1.404 59.179 58.000 -0.375 0.000 1.249 29 F CB 0.027 38.825 39.000 -0.337 0.000 0.995 29 F HN 0.435 nan 8.300 nan 0.000 0.480 30 L N -0.341 120.750 121.223 -0.220 0.000 2.362 30 L HA -0.133 4.207 4.340 0.000 0.000 0.219 30 L C 0.991 177.694 176.870 -0.278 0.000 1.134 30 L CA 0.988 55.653 54.840 -0.292 0.000 0.807 30 L CB -0.567 41.418 42.059 -0.124 0.000 0.927 30 L HN 0.108 nan 8.230 nan 0.000 0.447 31 D N -1.066 119.223 120.400 -0.185 0.000 2.402 31 D HA 0.137 4.777 4.640 0.000 0.000 0.216 31 D C 0.166 176.365 176.300 -0.168 0.000 1.128 31 D CA 0.250 54.148 54.000 -0.170 0.000 0.833 31 D CB 0.900 41.639 40.800 -0.103 0.000 0.971 31 D HN 0.050 nan 8.370 nan 0.000 0.503 32 S N 0.252 115.856 115.700 -0.160 0.000 2.538 32 S HA 0.310 4.780 4.470 0.000 0.000 0.288 32 S C -0.718 173.821 174.600 -0.102 0.000 1.108 32 S CA -0.821 57.319 58.200 -0.100 0.000 0.971 32 S CB 1.550 64.713 63.200 -0.062 0.000 1.041 32 S HN 0.080 nan 8.310 nan 0.000 0.483 33 W N 2.504 123.742 121.300 -0.104 0.000 2.158 33 W HA 0.425 5.085 4.660 0.000 0.000 0.339 33 W C 0.142 176.644 176.519 -0.027 0.000 1.294 33 W CA -0.212 57.102 57.345 -0.053 0.000 1.231 33 W CB 0.251 29.709 29.460 -0.003 0.000 1.143 33 W HN 0.349 nan 8.180 nan 0.000 0.571 34 I N 2.970 123.676 120.570 0.226 0.000 2.406 34 I HA 0.446 4.616 4.170 0.000 0.000 0.290 34 I C 0.680 176.871 176.117 0.123 0.000 0.999 34 I CA -0.546 60.810 61.300 0.092 0.000 1.124 34 I CB 0.996 38.993 38.000 -0.004 0.000 1.289 34 I HN 0.500 nan 8.210 nan 0.000 0.441 35 G N 4.935 113.746 108.800 0.019 0.000 2.441 35 G HA2 0.554 4.514 3.960 0.000 0.000 0.334 35 G HA3 0.554 4.514 3.960 0.000 0.000 0.334 35 G C -2.071 172.658 174.900 -0.285 0.000 1.161 35 G CA -0.388 44.736 45.100 0.041 0.000 0.935 35 G HN 0.540 nan 8.290 nan 0.000 0.488 36 W N 0.622 121.897 121.300 -0.040 0.000 2.600 36 W HA 0.545 5.205 4.660 0.000 0.000 0.325 36 W C -0.681 175.789 176.519 -0.082 0.000 1.034 36 W CA -0.613 56.697 57.345 -0.059 0.000 1.226 36 W CB 2.495 31.908 29.460 -0.079 0.000 1.379 36 W HN 0.283 nan 8.180 nan 0.000 0.466 37 V N 4.197 124.258 119.914 0.245 0.000 2.487 37 V HA 0.514 4.634 4.120 0.000 0.000 0.298 37 V C -0.054 176.191 176.094 0.251 0.000 1.028 37 V CA -1.260 61.175 62.300 0.226 0.000 0.860 37 V CB 1.545 33.537 31.823 0.281 0.000 0.991 37 V HN 0.540 nan 8.190 nan 0.000 0.427 38 R N 3.181 123.699 120.500 0.030 0.000 2.643 38 R HA 0.668 5.008 4.340 0.000 0.000 0.272 38 R C -0.648 175.651 176.300 -0.002 0.000 0.995 38 R CA -0.568 55.400 56.100 -0.219 0.000 1.032 38 R CB 1.379 31.407 30.300 -0.454 0.000 1.126 38 R HN 0.790 nan 8.270 nan 0.000 0.505 39 Q N 4.254 124.032 119.800 -0.037 0.000 2.878 39 Q HA 0.248 4.588 4.340 0.000 0.000 0.232 39 Q C -1.149 174.874 176.000 0.038 0.000 0.893 39 Q CA -0.417 55.431 55.803 0.076 0.000 0.742 39 Q CB 0.929 29.801 28.738 0.224 0.000 1.354 39 Q HN 0.635 nan 8.270 nan 0.000 0.466 40 I N 4.357 124.948 120.570 0.035 0.000 2.815 40 I HA 0.056 4.226 4.170 0.000 0.000 0.291 40 I C -1.870 174.284 176.117 0.061 0.000 1.209 40 I CA -1.476 59.853 61.300 0.049 0.000 1.431 40 I CB 0.295 38.328 38.000 0.055 0.000 1.351 40 I HN 0.459 nan 8.210 nan 0.000 0.585 41 P HA -0.031 nan 4.420 nan 0.000 0.262 41 P C 0.810 178.147 177.300 0.062 0.000 1.182 41 P CA 1.058 64.200 63.100 0.071 0.000 0.761 41 P CB 0.527 32.274 31.700 0.077 0.000 0.795 42 G N 1.933 110.769 108.800 0.061 0.000 2.347 42 G HA2 -0.258 3.702 3.960 0.000 0.000 0.247 42 G HA3 -0.258 3.702 3.960 0.000 0.000 0.247 42 G C 0.647 175.574 174.900 0.045 0.000 1.037 42 G CA 0.151 45.281 45.100 0.051 0.000 0.622 42 G HN 0.513 nan 8.290 nan 0.000 0.521 43 K N 1.197 121.626 120.400 0.049 0.000 2.440 43 K HA 0.561 4.881 4.320 0.000 0.000 0.252 43 K C 1.334 177.961 176.600 0.045 0.000 1.044 43 K CA 0.289 56.604 56.287 0.046 0.000 0.962 43 K CB 0.172 32.703 32.500 0.050 0.000 1.269 43 K HN 0.333 nan 8.250 nan 0.000 0.505 44 G N -0.109 108.718 108.800 0.045 0.000 2.531 44 G HA2 0.401 4.361 3.960 0.000 0.000 0.281 44 G HA3 0.401 4.361 3.960 0.000 0.000 0.281 44 G C -0.412 174.520 174.900 0.054 0.000 1.382 44 G CA -0.721 44.402 45.100 0.038 0.000 1.045 44 G HN 0.360 nan 8.290 nan 0.000 0.533 45 L N 0.185 121.436 121.223 0.045 0.000 2.331 45 L HA 0.376 4.716 4.340 0.000 0.000 0.278 45 L C 0.212 177.157 176.870 0.126 0.000 1.106 45 L CA -0.083 54.801 54.840 0.074 0.000 0.824 45 L CB 1.115 43.198 42.059 0.039 0.000 1.142 45 L HN 0.562 nan 8.230 nan 0.000 0.443 46 E N 3.097 123.390 120.200 0.155 0.000 2.216 46 E HA 0.133 4.483 4.350 0.000 0.000 0.260 46 E C -1.344 175.394 176.600 0.230 0.000 0.880 46 E CA -0.832 55.692 56.400 0.207 0.000 0.765 46 E CB 1.148 30.972 29.700 0.207 0.000 1.174 46 E HN 0.472 nan 8.360 nan 0.000 0.417 47 W N 6.597 127.954 121.300 0.096 0.000 2.251 47 W HA 0.194 4.855 4.660 0.000 0.000 0.327 47 W C -0.258 176.271 176.519 0.016 0.000 1.361 47 W CA -0.013 57.361 57.345 0.049 0.000 1.234 47 W CB 0.489 29.990 29.460 0.068 0.000 1.212 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 I N 4.210 124.280 120.570 -0.833 0.000 2.947 48 I HA 0.404 4.574 4.170 0.000 0.000 0.263 48 I C 1.358 176.665 176.117 -1.350 0.000 1.130 48 I CA 0.767 61.390 61.300 -1.128 0.000 1.448 48 I CB -0.230 37.244 38.000 -0.876 0.000 1.222 48 I HN 0.577 nan 8.210 nan 0.000 0.453 49 G N 1.329 109.326 108.800 -1.338 0.000 2.316 49 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 49 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 49 G C -1.905 173.129 174.900 0.223 0.000 1.399 49 G CA -0.455 44.209 45.100 -0.726 0.000 0.833 49 G HN 0.012 nan 8.290 nan 0.000 0.565 50 I N -1.149 119.673 120.570 0.418 0.000 2.730 50 I HA 0.866 5.036 4.170 0.000 0.000 0.298 50 I C -1.044 175.358 176.117 0.476 0.000 1.089 50 I CA -1.072 60.519 61.300 0.485 0.000 1.041 50 I CB 1.692 39.990 38.000 0.498 0.000 1.235 50 I HN 0.806 nan 8.210 nan 0.000 0.423 51 I N 4.784 125.645 120.570 0.486 0.000 4.020 51 I HA 0.621 4.791 4.170 0.000 0.000 0.256 51 I C -2.509 173.675 176.117 0.110 0.000 1.058 51 I CA -1.923 59.568 61.300 0.318 0.000 1.397 51 I CB 1.871 39.985 38.000 0.189 0.000 1.298 51 I HN 0.398 nan 8.210 nan 0.000 0.416 52 P HA 0.188 nan 4.420 nan 0.000 0.333 52 P C 0.363 177.514 177.300 -0.248 0.000 0.996 52 P CA 0.244 63.115 63.100 -0.383 0.000 1.466 52 P CB 1.137 32.306 31.700 -0.885 0.000 1.075 53 D N 0.804 121.031 120.400 -0.289 0.000 2.149 53 D HA -0.204 4.436 4.640 0.000 0.000 0.194 53 D C 0.677 176.897 176.300 -0.133 0.000 1.001 53 D CA 2.007 55.895 54.000 -0.185 0.000 0.849 53 D CB -0.145 40.537 40.800 -0.197 0.000 0.939 53 D HN 0.175 nan 8.370 nan 0.000 0.449 54 D N -2.764 117.538 120.400 -0.163 0.000 2.527 54 D HA 0.174 4.814 4.640 0.000 0.000 0.224 54 D C 0.098 176.348 176.300 -0.082 0.000 1.217 54 D CA 0.088 54.027 54.000 -0.103 0.000 0.819 54 D CB 0.073 40.815 40.800 -0.096 0.000 1.061 54 D HN -0.073 nan 8.370 nan 0.000 0.515 55 S N -0.272 115.364 115.700 -0.106 0.000 3.561 55 S HA -0.227 4.243 4.470 0.000 0.000 0.318 55 S C -0.287 174.298 174.600 -0.026 0.000 1.181 55 S CA 0.746 58.917 58.200 -0.048 0.000 0.916 55 S CB -1.842 61.366 63.200 0.014 0.000 0.966 55 S HN 0.636 nan 8.310 nan 0.000 0.550 56 D N 0.635 120.985 120.400 -0.084 0.000 2.414 56 D HA 0.571 5.211 4.640 0.000 0.000 0.242 56 D C 0.101 176.475 176.300 0.123 0.000 1.129 56 D CA 1.178 55.181 54.000 0.006 0.000 0.885 56 D CB 0.559 41.371 40.800 0.020 0.000 1.198 56 D HN 0.513 nan 8.370 nan 0.000 0.437 57 A N 2.975 125.857 122.820 0.103 0.000 2.556 57 A HA 0.602 4.922 4.320 0.000 0.000 0.294 57 A C -1.476 176.046 177.584 -0.103 0.000 1.091 57 A CA -0.682 51.429 52.037 0.123 0.000 0.704 57 A CB 1.536 20.577 19.000 0.069 0.000 1.300 57 A HN 0.674 nan 8.150 nan 0.000 0.406 58 H N 0.452 119.659 119.070 0.229 0.000 3.018 58 H HA 0.403 4.959 4.556 0.000 0.000 0.334 58 H C -1.715 173.738 175.328 0.208 0.000 0.983 58 H CA 0.039 56.263 56.048 0.294 0.000 1.363 58 H CB 1.203 31.141 29.762 0.293 0.000 1.668 58 H HN 0.623 nan 8.280 nan 0.000 0.513 59 Y N 0.593 121.028 120.300 0.225 0.000 2.453 59 Y HA 0.178 4.728 4.550 0.000 0.000 0.326 59 Y C 1.066 176.912 175.900 -0.089 0.000 1.186 59 Y CA -0.501 57.579 58.100 -0.033 0.000 1.200 59 Y CB 1.495 39.962 38.460 0.013 0.000 1.247 59 Y HN 0.460 nan 8.280 nan 0.000 0.482 60 S N 2.161 117.719 115.700 -0.236 0.000 2.548 60 S HA 0.186 4.656 4.470 0.000 0.000 0.277 60 S C -1.944 172.785 174.600 0.214 0.000 1.315 60 S CA -1.209 56.994 58.200 0.005 0.000 1.050 60 S CB 0.853 64.066 63.200 0.022 0.000 0.918 60 S HN 0.444 nan 8.310 nan 0.000 0.497 61 P HA -0.038 nan 4.420 nan 0.000 0.223 61 P C 1.070 178.410 177.300 0.067 0.000 1.144 61 P CA 0.903 64.086 63.100 0.139 0.000 0.783 61 P CB 0.053 31.832 31.700 0.131 0.000 0.771 62 S N -1.747 113.986 115.700 0.056 0.000 2.387 62 S HA -0.011 4.459 4.470 0.000 0.000 0.226 62 S C 1.334 175.738 174.600 -0.327 0.000 1.026 62 S CA 1.089 59.190 58.200 -0.164 0.000 0.972 62 S CB -0.770 62.264 63.200 -0.277 0.000 0.814 62 S HN 0.177 nan 8.310 nan 0.000 0.477 63 F N 1.328 121.284 119.950 0.009 0.000 2.505 63 F HA 0.250 4.777 4.527 0.000 0.000 0.289 63 F C 0.914 176.693 175.800 -0.035 0.000 1.101 63 F CA -0.322 57.685 58.000 0.010 0.000 1.446 63 F CB -0.248 38.773 39.000 0.035 0.000 1.123 63 F HN 0.028 nan 8.300 nan 0.000 0.564 64 E N 1.169 121.437 120.200 0.115 0.000 2.905 64 E HA 0.193 4.543 4.350 0.000 0.000 0.240 64 E C 1.060 177.563 176.600 -0.163 0.000 0.990 64 E CA 1.056 57.363 56.400 -0.154 0.000 0.954 64 E CB -0.343 29.321 29.700 -0.060 0.000 0.908 64 E HN 0.531 nan 8.360 nan 0.000 0.532 65 G N 3.624 112.278 108.800 -0.243 0.000 2.259 65 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 65 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 65 G C 0.703 175.549 174.900 -0.089 0.000 1.001 65 G CA 0.408 45.419 45.100 -0.149 0.000 0.627 65 G HN 0.645 nan 8.290 nan 0.000 0.501 66 Q N -0.596 119.176 119.800 -0.048 0.000 2.246 66 Q HA 0.702 5.042 4.340 0.000 0.000 0.222 66 Q C 0.437 176.455 176.000 0.030 0.000 0.851 66 Q CA 0.402 56.199 55.803 -0.010 0.000 0.945 66 Q CB 1.367 30.100 28.738 -0.008 0.000 1.122 66 Q HN 0.927 nan 8.270 nan 0.000 0.508 67 V N 0.500 120.444 119.914 0.051 0.000 2.971 67 V HA 0.585 4.705 4.120 0.000 0.000 0.309 67 V C -1.608 174.538 176.094 0.088 0.000 1.130 67 V CA -0.302 62.040 62.300 0.071 0.000 0.964 67 V CB 2.653 34.565 31.823 0.149 0.000 1.029 67 V HN 0.249 nan 8.190 nan 0.000 0.427 68 T N 7.031 121.626 114.554 0.068 0.000 2.881 68 T HA 0.533 4.884 4.350 0.000 0.000 0.291 68 T C -0.432 174.326 174.700 0.098 0.000 0.990 68 T CA -0.326 61.863 62.100 0.148 0.000 0.976 68 T CB 1.251 70.149 68.868 0.050 0.000 0.970 68 T HN 0.626 nan 8.240 nan 0.000 0.438 69 M N 2.956 122.664 119.600 0.179 0.000 2.274 69 M HA 0.620 5.100 4.480 0.000 0.000 0.344 69 M C 0.237 176.624 176.300 0.145 0.000 1.161 69 M CA -0.287 55.041 55.300 0.046 0.000 1.126 69 M CB 1.306 33.892 32.600 -0.023 0.000 1.522 69 M HN 0.803 nan 8.290 nan 0.000 0.461 70 S N 1.172 116.993 115.700 0.202 0.000 2.567 70 S HA 0.795 5.265 4.470 0.000 0.000 0.270 70 S C -1.022 173.787 174.600 0.348 0.000 1.152 70 S CA -1.013 57.322 58.200 0.225 0.000 0.835 70 S CB 1.397 64.693 63.200 0.160 0.000 1.115 70 S HN 0.781 nan 8.310 nan 0.000 0.459 71 V N -1.406 118.695 119.914 0.313 0.000 3.102 71 V HA 0.878 4.998 4.120 0.000 0.000 0.312 71 V C -1.635 174.662 176.094 0.337 0.000 1.135 71 V CA -0.666 61.861 62.300 0.379 0.000 1.022 71 V CB 2.019 34.065 31.823 0.372 0.000 1.056 71 V HN 1.043 nan 8.190 nan 0.000 0.436 72 D N 1.105 121.699 120.400 0.324 0.000 2.420 72 D HA 0.395 5.035 4.640 0.000 0.000 0.255 72 D C 0.759 177.150 176.300 0.152 0.000 1.185 72 D CA -0.433 53.707 54.000 0.233 0.000 0.904 72 D CB 1.665 42.643 40.800 0.296 0.000 1.102 72 D HN 0.665 nan 8.370 nan 0.000 0.534 73 K N 0.791 121.292 120.400 0.168 0.000 2.015 73 K HA -0.233 4.087 4.320 0.000 0.000 0.216 73 K C 2.015 178.652 176.600 0.062 0.000 1.052 73 K CA 2.052 58.433 56.287 0.157 0.000 0.937 73 K CB -0.275 32.288 32.500 0.106 0.000 0.719 73 K HN 0.494 nan 8.250 nan 0.000 0.446 74 S N 1.747 117.471 115.700 0.039 0.000 2.399 74 S HA -0.214 4.256 4.470 0.000 0.000 0.235 74 S C 1.808 176.391 174.600 -0.030 0.000 1.063 74 S CA 1.907 60.112 58.200 0.008 0.000 1.070 74 S CB -0.917 62.292 63.200 0.014 0.000 0.904 74 S HN 0.542 nan 8.310 nan 0.000 0.456 75 I N -1.310 119.228 120.570 -0.053 0.000 3.927 75 I HA 0.392 4.562 4.170 0.000 0.000 0.332 75 I C 0.401 176.349 176.117 -0.281 0.000 1.485 75 I CA 0.006 61.235 61.300 -0.119 0.000 1.131 75 I CB -0.287 37.670 38.000 -0.072 0.000 1.092 75 I HN 0.315 nan 8.210 nan 0.000 0.410 76 S N -0.133 115.343 115.700 -0.373 0.000 3.410 76 S HA -0.195 4.275 4.470 0.000 0.000 0.369 76 S C 0.149 173.898 174.600 -1.419 0.000 0.961 76 S CA 1.002 58.582 58.200 -1.033 0.000 1.248 76 S CB -2.929 59.826 63.200 -0.742 0.000 0.914 76 S HN 0.696 nan 8.310 nan 0.000 0.497 77 T N 1.374 115.410 114.554 -0.864 0.000 2.841 77 T HA 0.770 5.120 4.350 0.000 0.000 0.283 77 T C 0.072 174.572 174.700 -0.334 0.000 1.000 77 T CA 0.043 61.767 62.100 -0.627 0.000 0.977 77 T CB 1.848 70.398 68.868 -0.529 0.000 0.979 77 T HN 0.982 nan 8.240 nan 0.000 0.446 78 A N 2.864 125.590 122.820 -0.157 0.000 2.324 78 A HA 0.853 5.173 4.320 0.000 0.000 0.330 78 A C -1.463 176.180 177.584 0.098 0.000 1.165 78 A CA -0.548 51.611 52.037 0.203 0.000 0.813 78 A CB 0.540 19.787 19.000 0.411 0.000 1.197 78 A HN 0.813 nan 8.150 nan 0.000 0.484 79 Y N 0.078 120.588 120.300 0.350 0.000 2.633 79 Y HA 0.752 5.302 4.550 0.000 0.000 0.339 79 Y C -0.508 175.301 175.900 -0.151 0.000 1.045 79 Y CA -1.032 57.153 58.100 0.142 0.000 1.098 79 Y CB 2.123 40.610 38.460 0.044 0.000 1.296 79 Y HN 0.596 nan 8.280 nan 0.000 0.494 80 L N 2.233 123.323 121.223 -0.221 0.000 2.505 80 L HA 0.438 4.778 4.340 0.000 0.000 0.266 80 L C -1.513 175.183 176.870 -0.290 0.000 0.954 80 L CA -0.359 54.163 54.840 -0.530 0.000 0.852 80 L CB 1.895 43.217 42.059 -1.229 0.000 1.282 80 L HN 0.765 nan 8.230 nan 0.000 0.403 81 Q N 4.835 124.521 119.800 -0.190 0.000 2.359 81 Q HA 0.861 5.202 4.340 0.000 0.000 0.274 81 Q C -1.986 173.952 176.000 -0.104 0.000 1.074 81 Q CA -0.953 54.767 55.803 -0.138 0.000 0.810 81 Q CB 2.841 31.518 28.738 -0.102 0.000 1.342 81 Q HN 0.643 nan 8.270 nan 0.000 0.427 82 L N 1.073 122.287 121.223 -0.015 0.000 2.518 82 L HA 0.493 4.833 4.340 0.000 0.000 0.257 82 L C -1.000 175.871 176.870 0.001 0.000 0.980 82 L CA -0.613 54.224 54.840 -0.005 0.000 0.837 82 L CB 2.980 45.035 42.059 -0.006 0.000 1.410 82 L HN 0.762 nan 8.230 nan 0.000 0.410 83 Q N 0.056 119.864 119.800 0.013 0.000 2.458 83 Q HA 0.568 4.908 4.340 0.000 0.000 0.282 83 Q C 0.321 176.335 176.000 0.023 0.000 1.106 83 Q CA -0.506 55.303 55.803 0.010 0.000 0.814 83 Q CB 2.375 31.116 28.738 0.005 0.000 1.425 83 Q HN 0.758 nan 8.270 nan 0.000 0.437 84 A N 0.504 123.332 122.820 0.013 0.000 2.015 84 A HA -0.151 4.169 4.320 0.000 0.000 0.219 84 A C 1.848 179.454 177.584 0.037 0.000 1.163 84 A CA 1.907 53.955 52.037 0.018 0.000 0.646 84 A CB -0.552 18.447 19.000 -0.002 0.000 0.806 84 A HN 0.717 nan 8.150 nan 0.000 0.448 85 S N -0.260 115.459 115.700 0.032 0.000 2.555 85 S HA -0.067 4.403 4.470 0.000 0.000 0.230 85 S C 0.746 175.400 174.600 0.091 0.000 0.978 85 S CA 0.918 59.143 58.200 0.042 0.000 0.934 85 S CB -0.226 62.981 63.200 0.011 0.000 0.766 85 S HN 0.516 nan 8.310 nan 0.000 0.533 86 D N 1.902 122.371 120.400 0.115 0.000 2.349 86 D HA 0.075 4.715 4.640 0.000 0.000 0.224 86 D C 0.109 176.570 176.300 0.268 0.000 1.029 86 D CA 0.375 54.501 54.000 0.210 0.000 0.879 86 D CB -0.118 40.772 40.800 0.151 0.000 0.906 86 D HN 0.346 nan 8.370 nan 0.000 0.528 87 T N 0.624 115.285 114.554 0.179 0.000 2.940 87 T HA 0.447 4.797 4.350 0.000 0.000 0.309 87 T C 0.727 175.546 174.700 0.199 0.000 1.056 87 T CA 0.323 62.531 62.100 0.180 0.000 1.137 87 T CB 1.349 70.286 68.868 0.114 0.000 0.976 87 T HN 0.293 nan 8.240 nan 0.000 0.547 88 G N 1.305 110.233 108.800 0.214 0.000 2.368 88 G HA2 0.255 4.215 3.960 0.000 0.000 0.302 88 G HA3 0.255 4.215 3.960 0.000 0.000 0.302 88 G C -1.602 173.378 174.900 0.133 0.000 1.329 88 G CA -1.047 44.122 45.100 0.116 0.000 0.935 88 G HN 0.700 nan 8.290 nan 0.000 0.590 89 K N 0.207 120.602 120.400 -0.010 0.000 2.240 89 K HA 0.620 4.940 4.320 0.000 0.000 0.271 89 K C -1.192 175.275 176.600 -0.222 0.000 1.018 89 K CA -0.623 55.624 56.287 -0.066 0.000 0.874 89 K CB 0.651 33.069 32.500 -0.137 0.000 1.098 89 K HN 0.406 nan 8.250 nan 0.000 0.458 90 Y N 3.575 123.778 120.300 -0.162 0.000 2.330 90 Y HA 0.366 4.916 4.550 0.000 0.000 0.336 90 Y C -0.493 175.364 175.900 -0.071 0.000 1.036 90 Y CA -0.493 57.614 58.100 0.011 0.000 1.125 90 Y CB 0.905 39.447 38.460 0.137 0.000 1.194 90 Y HN 0.372 nan 8.280 nan 0.000 0.469 91 F N 1.926 122.103 119.950 0.379 0.000 2.508 91 F HA 0.614 5.141 4.527 0.000 0.000 0.325 91 F C -0.184 175.610 175.800 -0.010 0.000 1.090 91 F CA -1.223 56.931 58.000 0.258 0.000 0.945 91 F CB 1.258 40.483 39.000 0.376 0.000 1.156 91 F HN 0.498 nan 8.300 nan 0.000 0.463 92 c N 0.266 118.767 118.600 -0.164 0.000 2.435 92 c HA 0.941 5.511 4.570 0.000 0.000 0.333 92 c C -0.116 173.684 174.090 -0.483 0.000 1.202 92 c CA -0.613 55.209 56.329 -0.846 0.000 1.830 92 c CB 0.904 42.690 42.510 -1.208 0.000 2.326 92 c HN 0.957 nan 8.230 nan 0.000 0.507 93 T N 0.895 115.072 114.554 -0.628 0.000 2.868 93 T HA 0.527 4.877 4.350 0.000 0.000 0.306 93 T C -1.344 173.165 174.700 -0.317 0.000 1.224 93 T CA -0.490 61.192 62.100 -0.698 0.000 1.012 93 T CB 1.543 69.368 68.868 -1.738 0.000 1.221 93 T HN 1.010 nan 8.240 nan 0.000 0.499 94 R N 3.077 123.469 120.500 -0.180 0.000 2.294 94 R HA 0.562 4.902 4.340 0.000 0.000 0.319 94 R C -0.973 175.362 176.300 0.058 0.000 0.984 94 R CA -0.756 55.325 56.100 -0.032 0.000 0.861 94 R CB 0.779 30.984 30.300 -0.158 0.000 1.104 94 R HN 0.497 nan 8.270 nan 0.000 0.451 95 L N 6.072 127.318 121.223 0.038 0.000 2.363 95 L HA 0.183 4.523 4.340 0.000 0.000 0.286 95 L C -1.114 175.663 176.870 -0.155 0.000 1.106 95 L CA -0.113 54.583 54.840 -0.241 0.000 0.859 95 L CB -0.063 41.838 42.059 -0.264 0.000 1.223 95 L HN 0.528 nan 8.230 nan 0.000 0.446 96 Y N 4.508 124.649 120.300 -0.265 0.000 2.346 96 Y HA 0.361 4.911 4.550 0.000 0.000 0.330 96 Y C -0.403 175.291 175.900 -0.343 0.000 1.178 96 Y CA -0.250 57.638 58.100 -0.353 0.000 1.331 96 Y CB 1.152 39.306 38.460 -0.510 0.000 1.253 96 Y HN 0.584 nan 8.280 nan 0.000 0.529 97 L N 7.342 128.194 121.223 -0.618 0.000 2.264 97 L HA 0.421 4.761 4.340 0.000 0.000 0.287 97 L C -1.745 174.998 176.870 -0.213 0.000 1.039 97 L CA -0.152 54.516 54.840 -0.286 0.000 0.829 97 L CB -0.491 41.415 42.059 -0.254 0.000 1.211 97 L HN 0.452 nan 8.230 nan 0.000 0.427 98 F N 3.884 123.915 119.950 0.134 0.000 2.404 98 F HA 0.282 4.809 4.527 0.000 0.000 0.359 98 F C 1.122 176.956 175.800 0.057 0.000 1.134 98 F CA -0.170 57.926 58.000 0.160 0.000 1.160 98 F CB 0.686 39.747 39.000 0.102 0.000 1.186 98 F HN 0.551 nan 8.300 nan 0.000 0.526 99 E N 3.043 123.345 120.200 0.170 0.000 2.368 99 E HA 0.058 4.408 4.350 0.000 0.000 0.188 99 E C -0.590 176.069 176.600 0.098 0.000 1.061 99 E CA -0.197 56.260 56.400 0.094 0.000 0.933 99 E CB -0.043 29.681 29.700 0.039 0.000 1.091 99 E HN 0.381 nan 8.360 nan 0.000 0.458 100 F N 2.924 122.947 119.950 0.121 0.000 2.512 100 F HA -0.003 4.524 4.527 0.000 0.000 0.350 100 F C 1.555 177.461 175.800 0.176 0.000 1.212 100 F CA -0.316 57.694 58.000 0.016 0.000 1.099 100 F CB 0.249 39.156 39.000 -0.154 0.000 1.238 100 F HN 0.086 nan 8.300 nan 0.000 0.600 101 D N 2.302 122.846 120.400 0.240 0.000 2.301 101 D HA -0.031 4.609 4.640 0.000 0.000 0.206 101 D C 0.354 176.792 176.300 0.229 0.000 0.979 101 D CA 0.565 54.702 54.000 0.227 0.000 0.874 101 D CB 0.548 41.393 40.800 0.075 0.000 0.968 101 D HN 0.356 nan 8.370 nan 0.000 0.510 102 L N 0.379 121.664 121.223 0.103 0.000 2.346 102 L HA 0.422 4.762 4.340 0.000 0.000 0.276 102 L C -1.518 175.340 176.870 -0.020 0.000 1.006 102 L CA -0.740 54.157 54.840 0.094 0.000 0.817 102 L CB 1.786 43.835 42.059 -0.016 0.000 1.272 102 L HN -0.067 nan 8.230 nan 0.000 0.421 103 W N 2.000 123.323 121.300 0.039 0.000 2.936 103 W HA 0.613 5.273 4.660 0.000 0.000 0.338 103 W C 0.356 176.926 176.519 0.085 0.000 1.121 103 W CA -0.430 56.938 57.345 0.039 0.000 1.209 103 W CB 1.785 31.235 29.460 -0.016 0.000 1.420 103 W HN 0.507 nan 8.180 nan 0.000 0.516 104 G N 1.351 110.357 108.800 0.344 0.000 2.537 104 G HA2 0.246 4.206 3.960 0.000 0.000 0.273 104 G HA3 0.246 4.206 3.960 0.000 0.000 0.273 104 G C 0.724 175.846 174.900 0.370 0.000 1.189 104 G CA -0.420 44.840 45.100 0.267 0.000 0.881 104 G HN 0.551 nan 8.290 nan 0.000 0.535 105 Q N 0.199 120.141 119.800 0.236 0.000 2.439 105 Q HA 0.139 4.479 4.340 0.000 0.000 0.211 105 Q C 0.913 177.024 176.000 0.186 0.000 0.978 105 Q CA 1.064 56.997 55.803 0.216 0.000 0.897 105 Q CB -0.543 28.268 28.738 0.122 0.000 0.956 105 Q HN 1.810 nan 8.270 nan 0.000 0.483 106 G N 0.060 108.917 108.800 0.096 0.000 2.705 106 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 106 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 106 G C -0.881 173.923 174.900 -0.160 0.000 1.285 106 G CA -0.220 44.673 45.100 -0.345 0.000 0.800 106 G HN 0.244 nan 8.290 nan 0.000 0.611 107 T N 1.889 116.367 114.554 -0.127 0.000 2.812 107 T HA 0.583 4.933 4.350 0.000 0.000 0.282 107 T C 0.188 174.905 174.700 0.028 0.000 0.990 107 T CA -0.343 61.759 62.100 0.003 0.000 0.960 107 T CB 1.553 70.470 68.868 0.082 0.000 0.948 107 T HN 0.836 nan 8.240 nan 0.000 0.438 108 M N 4.189 123.809 119.600 0.033 0.000 2.188 108 M HA 0.594 5.074 4.480 0.000 0.000 0.357 108 M C -1.670 174.691 176.300 0.101 0.000 1.204 108 M CA -0.802 54.541 55.300 0.072 0.000 1.095 108 M CB -0.033 32.599 32.600 0.052 0.000 1.604 108 M HN 0.432 nan 8.290 nan 0.000 0.464 109 I N 6.510 127.172 120.570 0.154 0.000 2.439 109 I HA 0.338 4.508 4.170 0.000 0.000 0.283 109 I C -1.473 174.731 176.117 0.144 0.000 1.023 109 I CA -0.438 60.935 61.300 0.123 0.000 1.100 109 I CB 1.501 39.544 38.000 0.071 0.000 1.238 109 I HN 0.592 nan 8.210 nan 0.000 0.445 110 L N 8.786 130.088 121.223 0.131 0.000 2.265 110 L HA 0.625 4.965 4.340 0.000 0.000 0.289 110 L C -0.810 176.137 176.870 0.129 0.000 1.033 110 L CA -0.237 54.694 54.840 0.151 0.000 0.814 110 L CB 1.115 43.295 42.059 0.203 0.000 1.203 110 L HN 0.304 nan 8.230 nan 0.000 0.423 111 V N 5.424 125.398 119.914 0.100 0.000 2.347 111 V HA 0.837 4.957 4.120 0.000 0.000 0.280 111 V C 0.005 176.118 176.094 0.032 0.000 1.021 111 V CA 0.201 62.539 62.300 0.064 0.000 0.847 111 V CB 0.843 32.697 31.823 0.052 0.000 0.990 111 V HN 1.003 nan 8.190 nan 0.000 0.444 112 S N 2.535 118.237 115.700 0.005 0.000 2.636 112 S HA 0.348 4.818 4.470 0.000 0.000 0.266 112 S C 0.491 175.031 174.600 -0.100 0.000 1.147 112 S CA 0.055 58.217 58.200 -0.064 0.000 0.815 112 S CB 1.553 64.682 63.200 -0.119 0.000 1.119 112 S HN 0.807 nan 8.310 nan 0.000 0.470 113 S N 0.178 115.794 115.700 -0.139 0.000 2.501 113 S HA 0.343 4.813 4.470 0.000 0.000 0.220 113 S C 1.248 175.719 174.600 -0.215 0.000 0.997 113 S CA 0.102 58.223 58.200 -0.132 0.000 0.919 113 S CB -1.037 62.102 63.200 -0.101 0.000 0.778 113 S HN 1.578 nan 8.310 nan 0.000 0.523 114 G N 1.583 110.146 108.800 -0.395 0.000 2.349 114 G HA2 0.316 4.276 3.960 0.000 0.000 0.232 114 G HA3 0.316 4.276 3.960 0.000 0.000 0.232 114 G C -0.283 174.324 174.900 -0.489 0.000 1.240 114 G CA 0.503 45.210 45.100 -0.654 0.000 0.870 114 G HN 0.390 nan 8.290 nan 0.000 0.528 115 T N 0.451 114.865 114.554 -0.233 0.000 2.824 115 T HA 0.460 4.810 4.350 0.000 0.000 0.282 115 T C 0.513 175.361 174.700 0.247 0.000 0.993 115 T CA -0.504 61.619 62.100 0.038 0.000 0.967 115 T CB 0.729 69.613 68.868 0.026 0.000 0.960 115 T HN 0.528 nan 8.240 nan 0.000 0.441 116 T N 6.769 121.565 114.554 0.405 0.000 2.656 116 T HA 0.144 4.494 4.350 0.000 0.000 0.263 116 T C -0.017 174.847 174.700 0.273 0.000 1.017 116 T CA 0.613 62.953 62.100 0.399 0.000 1.216 116 T CB -0.687 68.339 68.868 0.263 0.000 0.989 116 T HN 0.755 nan 8.240 nan 0.000 0.507 117 K N 1.522 122.093 120.400 0.285 0.000 2.562 117 K HA 0.621 4.941 4.320 0.000 0.000 0.267 117 K C -0.028 176.580 176.600 0.014 0.000 0.938 117 K CA -1.312 55.069 56.287 0.156 0.000 0.840 117 K CB 1.326 33.891 32.500 0.109 0.000 1.390 117 K HN 0.449 nan 8.250 nan 0.000 0.428 118 G N 1.791 110.570 108.800 -0.034 0.000 2.606 118 G HA2 0.397 4.357 3.960 0.000 0.000 0.252 118 G HA3 0.397 4.357 3.960 0.000 0.000 0.252 118 G C -2.260 172.552 174.900 -0.148 0.000 1.206 118 G CA -0.953 44.019 45.100 -0.212 0.000 0.861 118 G HN 0.529 nan 8.290 nan 0.000 0.561 119 P HA 0.330 nan 4.420 nan 0.000 0.280 119 P C -0.640 176.589 177.300 -0.119 0.000 1.272 119 P CA -0.526 62.541 63.100 -0.056 0.000 0.819 119 P CB 1.703 33.393 31.700 -0.018 0.000 1.122 120 S N -0.227 115.379 115.700 -0.156 0.000 2.462 120 S HA 0.373 4.843 4.470 0.000 0.000 0.294 120 S C -0.149 174.100 174.600 -0.585 0.000 1.144 120 S CA -0.561 57.411 58.200 -0.379 0.000 1.088 120 S CB 0.593 63.560 63.200 -0.387 0.000 1.009 120 S HN 0.179 nan 8.310 nan 0.000 0.484 121 V N 4.843 124.398 119.914 -0.597 0.000 2.347 121 V HA 0.479 4.599 4.120 0.000 0.000 0.280 121 V C -1.007 174.765 176.094 -0.536 0.000 1.021 121 V CA -0.560 61.466 62.300 -0.457 0.000 0.847 121 V CB 0.194 31.872 31.823 -0.241 0.000 0.990 121 V HN 0.703 nan 8.190 nan 0.000 0.444 122 F N 6.493 126.457 119.950 0.022 0.000 2.443 122 F HA 0.594 5.122 4.527 0.000 0.000 0.335 122 F C -2.028 173.799 175.800 0.044 0.000 1.104 122 F CA -3.028 54.990 58.000 0.029 0.000 1.013 122 F CB 1.747 40.764 39.000 0.029 0.000 1.136 122 F HN 0.284 nan 8.300 nan 0.000 0.470 123 P HA 0.224 nan 4.420 nan 0.000 0.281 123 P C -0.836 176.562 177.300 0.165 0.000 1.252 123 P CA -0.167 63.040 63.100 0.179 0.000 0.778 123 P CB 1.324 33.116 31.700 0.153 0.000 0.895 124 L N 2.809 124.128 121.223 0.160 0.000 2.407 124 L HA 0.388 4.728 4.340 0.000 0.000 0.261 124 L C 1.080 178.001 176.870 0.085 0.000 1.108 124 L CA -0.826 54.080 54.840 0.109 0.000 0.995 124 L CB 0.298 42.416 42.059 0.100 0.000 1.349 124 L HN 0.389 nan 8.230 nan 0.000 0.423 125 A N 4.985 127.849 122.820 0.073 0.000 2.520 125 A HA 0.328 4.648 4.320 0.000 0.000 0.235 125 A C -2.108 175.488 177.584 0.021 0.000 1.065 125 A CA -0.645 51.425 52.037 0.055 0.000 0.764 125 A CB -0.385 18.647 19.000 0.054 0.000 1.002 125 A HN 0.382 nan 8.150 nan 0.000 0.502 126 P HA 0.270 nan 4.420 nan 0.000 0.280 126 P C -0.481 176.815 177.300 -0.007 0.000 1.244 126 P CA 0.045 63.131 63.100 -0.023 0.000 0.784 126 P CB 1.487 33.156 31.700 -0.052 0.000 0.913 127 S N 1.265 116.958 115.700 -0.012 0.000 2.627 127 S HA 0.332 4.802 4.470 0.000 0.000 0.283 127 S C 1.292 175.886 174.600 -0.009 0.000 1.127 127 S CA -0.154 58.042 58.200 -0.006 0.000 0.863 127 S CB 0.867 64.065 63.200 -0.003 0.000 1.121 127 S HN 0.381 nan 8.310 nan 0.000 0.479 128 S N 1.832 117.529 115.700 -0.005 0.000 2.465 128 S HA -0.061 4.409 4.470 0.000 0.000 0.241 128 S C 1.351 175.946 174.600 -0.008 0.000 1.000 128 S CA 0.880 59.077 58.200 -0.006 0.000 0.964 128 S CB -0.455 62.743 63.200 -0.003 0.000 0.763 128 S HN 0.708 nan 8.310 nan 0.000 0.512 129 K N 1.444 121.838 120.400 -0.009 0.000 2.167 129 K HA 0.035 4.355 4.320 0.000 0.000 0.203 129 K C 1.844 178.435 176.600 -0.015 0.000 1.052 129 K CA 1.296 57.576 56.287 -0.011 0.000 0.956 129 K CB -0.118 32.376 32.500 -0.011 0.000 0.735 129 K HN 0.607 nan 8.250 nan 0.000 0.451 130 S N 0.192 115.881 115.700 -0.019 0.000 2.582 130 S HA 0.029 4.499 4.470 0.000 0.000 0.234 130 S C 0.311 174.893 174.600 -0.029 0.000 0.961 130 S CA -0.633 57.552 58.200 -0.025 0.000 0.953 130 S CB -0.081 63.100 63.200 -0.031 0.000 0.800 130 S HN 0.160 nan 8.310 nan 0.000 0.471 131 T N -0.991 113.549 114.554 -0.023 0.000 2.856 131 T HA 0.723 5.073 4.350 0.000 0.000 0.283 131 T C -0.649 174.042 174.700 -0.016 0.000 1.008 131 T CA -0.660 61.426 62.100 -0.024 0.000 0.997 131 T CB 1.753 70.609 68.868 -0.020 0.000 0.992 131 T HN 0.102 nan 8.240 nan 0.000 0.454 132 S N 1.482 117.172 115.700 -0.016 0.000 2.603 132 S HA 0.581 5.051 4.470 0.000 0.000 0.274 132 S C 0.604 175.198 174.600 -0.009 0.000 1.168 132 S CA 0.190 58.384 58.200 -0.010 0.000 0.963 132 S CB 0.525 63.720 63.200 -0.008 0.000 1.078 132 S HN 2.206 nan 8.310 nan 0.000 0.477 133 G N 2.900 111.696 108.800 -0.006 0.000 2.386 133 G HA2 0.090 4.050 3.960 0.000 0.000 0.295 133 G HA3 0.090 4.050 3.960 0.000 0.000 0.295 133 G C 1.386 176.282 174.900 -0.006 0.000 0.979 133 G CA 1.033 46.130 45.100 -0.005 0.000 1.193 133 G HN 2.291 nan 8.290 nan 0.000 0.508 134 G N -1.449 107.347 108.800 -0.006 0.000 2.212 134 G HA2 -0.076 3.884 3.960 0.000 0.000 0.266 134 G HA3 -0.076 3.884 3.960 0.000 0.000 0.266 134 G C 0.699 175.592 174.900 -0.012 0.000 0.978 134 G CA 1.444 46.541 45.100 -0.006 0.000 0.632 134 G HN 2.062 nan 8.290 nan 0.000 0.537 135 T N 0.293 114.836 114.554 -0.018 0.000 2.797 135 T HA 0.764 5.114 4.350 0.000 0.000 0.279 135 T C 0.092 174.767 174.700 -0.043 0.000 0.991 135 T CA 0.802 62.883 62.100 -0.032 0.000 0.979 135 T CB 1.126 69.976 68.868 -0.031 0.000 0.943 135 T HN 1.472 nan 8.240 nan 0.000 0.444 136 A N 3.188 125.968 122.820 -0.066 0.000 2.337 136 A HA 0.926 5.246 4.320 0.000 0.000 0.331 136 A C -0.325 177.185 177.584 -0.124 0.000 1.137 136 A CA -0.760 51.229 52.037 -0.080 0.000 0.807 136 A CB 1.293 20.247 19.000 -0.076 0.000 1.250 136 A HN 1.147 nan 8.150 nan 0.000 0.468 137 A N 1.193 123.947 122.820 -0.110 0.000 2.318 137 A HA 0.714 5.034 4.320 0.000 0.000 0.317 137 A C -0.713 176.789 177.584 -0.135 0.000 1.159 137 A CA -0.446 51.511 52.037 -0.132 0.000 0.799 137 A CB 0.406 19.360 19.000 -0.077 0.000 1.194 137 A HN 1.818 nan 8.150 nan 0.000 0.479 138 L N 0.372 121.472 121.223 -0.205 0.000 2.371 138 L HA 1.086 5.426 4.340 0.000 0.000 0.262 138 L C 0.098 176.905 176.870 -0.105 0.000 1.006 138 L CA -0.206 54.548 54.840 -0.143 0.000 0.818 138 L CB 1.689 43.631 42.059 -0.196 0.000 1.354 138 L HN 0.937 nan 8.230 nan 0.000 0.415 139 G N -0.847 108.014 108.800 0.101 0.000 2.815 139 G HA2 0.646 4.606 3.960 0.000 0.000 0.305 139 G HA3 0.646 4.606 3.960 0.000 0.000 0.305 139 G C -1.872 173.285 174.900 0.428 0.000 1.277 139 G CA -0.575 44.715 45.100 0.315 0.000 0.795 139 G HN 0.795 nan 8.290 nan 0.000 0.528 140 c N -0.639 118.184 118.600 0.371 0.000 2.686 140 c HA 0.668 5.238 4.570 0.000 0.000 0.318 140 c C -0.779 173.406 174.090 0.158 0.000 1.160 140 c CA -0.535 55.916 56.329 0.205 0.000 1.396 140 c CB 0.803 43.341 42.510 0.047 0.000 1.924 140 c HN 0.753 nan 8.230 nan 0.000 0.471 141 L N 4.521 125.834 121.223 0.151 0.000 2.280 141 L HA 0.670 5.010 4.340 0.000 0.000 0.287 141 L C -0.599 176.342 176.870 0.118 0.000 1.023 141 L CA 0.165 55.104 54.840 0.166 0.000 0.819 141 L CB 1.104 43.309 42.059 0.243 0.000 1.212 141 L HN 0.507 nan 8.230 nan 0.000 0.420 142 V N 6.110 126.091 119.914 0.112 0.000 2.288 142 V HA 0.371 4.491 4.120 0.000 0.000 0.266 142 V C 0.357 176.576 176.094 0.209 0.000 1.048 142 V CA -0.591 61.757 62.300 0.080 0.000 0.842 142 V CB 0.325 32.169 31.823 0.034 0.000 1.064 142 V HN 0.665 nan 8.190 nan 0.000 0.472 143 K N 2.423 122.920 120.400 0.161 0.000 2.098 143 K HA 0.305 4.625 4.320 0.000 0.000 0.258 143 K C -0.259 176.455 176.600 0.190 0.000 0.973 143 K CA -0.699 55.713 56.287 0.207 0.000 0.898 143 K CB 0.947 33.608 32.500 0.269 0.000 1.057 143 K HN 0.636 nan 8.250 nan 0.000 0.447 144 D N 2.086 122.570 120.400 0.140 0.000 2.980 144 D HA -0.232 4.408 4.640 0.000 0.000 0.218 144 D C -0.758 175.616 176.300 0.124 0.000 1.225 144 D CA 1.242 55.290 54.000 0.080 0.000 0.804 144 D CB -1.186 39.655 40.800 0.069 0.000 0.906 144 D HN 0.410 nan 8.370 nan 0.000 0.396 145 Y N -1.058 119.297 120.300 0.092 0.000 2.598 145 Y HA 0.807 5.357 4.550 0.000 0.000 0.340 145 Y C -0.991 175.086 175.900 0.294 0.000 1.038 145 Y CA -1.849 56.249 58.100 -0.004 0.000 1.100 145 Y CB 1.646 39.955 38.460 -0.251 0.000 1.281 145 Y HN 0.001 nan 8.280 nan 0.000 0.488 146 F N 3.180 123.284 119.950 0.258 0.000 2.652 146 F HA 0.588 5.115 4.527 0.000 0.000 0.320 146 F C -3.099 172.950 175.800 0.414 0.000 1.115 146 F CA -1.760 56.447 58.000 0.344 0.000 1.053 146 F CB 2.183 41.307 39.000 0.206 0.000 1.297 146 F HN 0.472 nan 8.300 nan 0.000 0.471 147 P HA 0.298 nan 4.420 nan 0.000 0.336 147 P C -1.023 176.164 177.300 -0.189 0.000 1.288 147 P CA -0.210 62.428 63.100 -0.771 0.000 0.766 147 P CB 1.065 32.131 31.700 -1.056 0.000 1.461 148 E N 0.506 120.440 120.200 -0.443 0.000 2.392 148 E HA 0.294 4.644 4.350 0.000 0.000 0.259 148 E C -1.898 174.591 176.600 -0.186 0.000 1.108 148 E CA -1.293 54.942 56.400 -0.275 0.000 0.916 148 E CB -0.450 29.020 29.700 -0.384 0.000 0.989 148 E HN 0.298 nan 8.360 nan 0.000 0.432 149 P HA 0.390 nan 4.420 nan 0.000 0.290 149 P C -1.456 175.760 177.300 -0.140 0.000 1.307 149 P CA -0.734 62.301 63.100 -0.107 0.000 0.948 149 P CB 1.553 33.193 31.700 -0.100 0.000 1.312 150 V N -2.746 117.073 119.914 -0.158 0.000 2.789 150 V HA 0.834 4.954 4.120 0.000 0.000 0.311 150 V C -0.257 175.756 176.094 -0.136 0.000 1.073 150 V CA -0.669 61.500 62.300 -0.218 0.000 0.921 150 V CB 1.216 32.752 31.823 -0.479 0.000 1.009 150 V HN 0.773 nan 8.190 nan 0.000 0.426 151 T N 0.571 115.054 114.554 -0.117 0.000 2.888 151 T HA 0.864 5.214 4.350 0.000 0.000 0.284 151 T C -0.633 174.013 174.700 -0.091 0.000 1.017 151 T CA -0.800 61.253 62.100 -0.079 0.000 1.022 151 T CB 1.755 70.583 68.868 -0.066 0.000 1.013 151 T HN 1.014 nan 8.240 nan 0.000 0.465 152 V N 2.279 122.155 119.914 -0.064 0.000 2.623 152 V HA 0.745 4.865 4.120 0.000 0.000 0.304 152 V C -0.137 175.906 176.094 -0.085 0.000 1.054 152 V CA -0.773 61.461 62.300 -0.111 0.000 0.882 152 V CB 1.713 33.489 31.823 -0.079 0.000 1.002 152 V HN 1.319 nan 8.190 nan 0.000 0.424 153 S N 2.537 118.133 115.700 -0.174 0.000 2.704 153 S HA 0.863 5.333 4.470 0.000 0.000 0.296 153 S C -1.722 172.726 174.600 -0.254 0.000 1.138 153 S CA -0.820 57.340 58.200 -0.068 0.000 0.875 153 S CB 2.055 65.247 63.200 -0.014 0.000 1.151 153 S HN 0.511 nan 8.310 nan 0.000 0.500 154 W N 0.495 121.822 121.300 0.044 0.000 2.736 154 W HA 0.536 5.196 4.660 0.000 0.000 0.335 154 W C -0.291 176.262 176.519 0.056 0.000 1.059 154 W CA -0.316 57.067 57.345 0.064 0.000 1.226 154 W CB 0.730 30.246 29.460 0.093 0.000 1.416 154 W HN 0.819 nan 8.180 nan 0.000 0.505 155 N N 1.579 120.434 118.700 0.258 0.000 2.707 155 N HA -0.237 4.503 4.740 0.000 0.000 0.253 155 N C -0.030 175.533 175.510 0.087 0.000 0.998 155 N CA 1.585 54.726 53.050 0.152 0.000 0.751 155 N CB -1.692 36.894 38.487 0.166 0.000 0.920 155 N HN 0.518 nan 8.380 nan 0.000 0.539 156 S N -2.304 113.424 115.700 0.047 0.000 3.550 156 S HA -0.102 4.369 4.470 0.000 0.000 0.372 156 S C 1.484 176.108 174.600 0.039 0.000 0.966 156 S CA 1.728 59.942 58.200 0.023 0.000 1.229 156 S CB -1.577 61.630 63.200 0.011 0.000 0.917 156 S HN 1.532 nan 8.310 nan 0.000 0.496 157 G N -0.262 108.576 108.800 0.063 0.000 2.234 157 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 157 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 157 G C 1.026 175.972 174.900 0.077 0.000 0.987 157 G CA 1.017 46.157 45.100 0.066 0.000 0.625 157 G HN 1.694 nan 8.290 nan 0.000 0.532 158 A N -0.452 122.416 122.820 0.081 0.000 1.873 158 A HA 0.447 4.767 4.320 0.000 0.000 0.215 158 A C 1.392 179.034 177.584 0.096 0.000 1.186 158 A CA 1.750 53.831 52.037 0.073 0.000 0.616 158 A CB -0.146 18.890 19.000 0.060 0.000 0.823 158 A HN 1.349 nan 8.150 nan 0.000 0.442 159 L N -0.166 121.148 121.223 0.152 0.000 2.313 159 L HA 0.451 4.791 4.340 0.000 0.000 0.282 159 L C 0.882 177.845 176.870 0.155 0.000 1.092 159 L CA 1.109 56.047 54.840 0.165 0.000 0.831 159 L CB 1.048 43.259 42.059 0.252 0.000 1.159 159 L HN 0.186 nan 8.230 nan 0.000 0.442 160 T N 1.026 115.634 114.554 0.091 0.000 3.010 160 T HA 0.238 4.588 4.350 0.000 0.000 0.253 160 T C 0.450 175.170 174.700 0.034 0.000 0.939 160 T CA 0.232 62.377 62.100 0.075 0.000 0.910 160 T CB 0.221 69.123 68.868 0.058 0.000 1.226 160 T HN 0.603 nan 8.240 nan 0.000 0.508 161 S N 0.402 116.110 115.700 0.014 0.000 2.562 161 S HA 0.518 4.988 4.470 0.000 0.000 0.275 161 S C 1.244 175.821 174.600 -0.039 0.000 1.281 161 S CA 0.170 58.364 58.200 -0.009 0.000 1.045 161 S CB 1.083 64.280 63.200 -0.006 0.000 0.962 161 S HN 0.732 nan 8.310 nan 0.000 0.503 162 G N 1.005 109.779 108.800 -0.043 0.000 2.162 162 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 162 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 162 G C 0.036 174.894 174.900 -0.071 0.000 0.976 162 G CA 0.017 45.081 45.100 -0.059 0.000 0.655 162 G HN 0.702 nan 8.290 nan 0.000 0.533 163 V N 1.957 121.841 119.914 -0.050 0.000 2.408 163 V HA 0.486 4.606 4.120 0.000 0.000 0.267 163 V C 0.275 176.416 176.094 0.080 0.000 1.047 163 V CA -0.502 61.792 62.300 -0.010 0.000 0.937 163 V CB 1.313 33.179 31.823 0.071 0.000 0.999 163 V HN 0.423 nan 8.190 nan 0.000 0.472 164 H N 3.423 122.501 119.070 0.014 0.000 2.887 164 H HA 0.416 4.972 4.556 0.000 0.000 0.300 164 H C -0.459 174.895 175.328 0.045 0.000 1.038 164 H CA -0.583 55.436 56.048 -0.047 0.000 1.352 164 H CB 1.282 30.965 29.762 -0.130 0.000 1.473 164 H HN 0.579 nan 8.280 nan 0.000 0.503 165 T N 6.706 121.483 114.554 0.372 0.000 2.733 165 T HA 0.243 4.593 4.350 0.000 0.000 0.294 165 T C 0.080 174.934 174.700 0.257 0.000 0.956 165 T CA -0.300 61.998 62.100 0.330 0.000 0.987 165 T CB -0.213 68.800 68.868 0.242 0.000 0.920 165 T HN 0.226 nan 8.240 nan 0.000 0.470 166 F N 3.902 123.927 119.950 0.125 0.000 2.399 166 F HA 0.381 4.908 4.527 0.000 0.000 0.342 166 F C -1.688 174.182 175.800 0.117 0.000 1.106 166 F CA -2.496 55.553 58.000 0.082 0.000 1.196 166 F CB -0.072 38.912 39.000 -0.026 0.000 1.163 166 F HN 0.334 nan 8.300 nan 0.000 0.547 167 P HA 0.164 nan 4.420 nan 0.000 0.268 167 P C -0.719 176.726 177.300 0.241 0.000 1.205 167 P CA -0.117 63.111 63.100 0.215 0.000 0.771 167 P CB 0.554 32.357 31.700 0.172 0.000 0.858 168 A N 2.695 125.661 122.820 0.244 0.000 2.366 168 A HA 0.423 4.743 4.320 0.000 0.000 0.250 168 A C -0.140 177.588 177.584 0.239 0.000 1.099 168 A CA -0.196 52.007 52.037 0.276 0.000 0.794 168 A CB -0.003 19.219 19.000 0.369 0.000 1.056 168 A HN 0.420 nan 8.150 nan 0.000 0.499 169 V N -0.522 119.511 119.914 0.197 0.000 2.448 169 V HA 0.560 4.680 4.120 0.000 0.000 0.295 169 V C -0.395 175.717 176.094 0.028 0.000 1.025 169 V CA -0.852 61.514 62.300 0.109 0.000 0.859 169 V CB 0.974 32.832 31.823 0.057 0.000 0.988 169 V HN 0.804 nan 8.190 nan 0.000 0.431 170 L N 6.313 127.499 121.223 -0.062 0.000 2.261 170 L HA 0.445 4.785 4.340 0.000 0.000 0.289 170 L C 0.531 177.285 176.870 -0.194 0.000 1.059 170 L CA 0.238 54.873 54.840 -0.341 0.000 0.816 170 L CB 0.788 42.633 42.059 -0.357 0.000 1.191 170 L HN 0.971 nan 8.230 nan 0.000 0.431 171 Q N 2.508 122.194 119.800 -0.191 0.000 2.316 171 Q HA 0.266 4.606 4.340 0.000 0.000 0.215 171 Q C 0.929 176.859 176.000 -0.117 0.000 1.020 171 Q CA 0.065 55.799 55.803 -0.115 0.000 0.970 171 Q CB 0.357 29.046 28.738 -0.082 0.000 1.187 171 Q HN 0.738 nan 8.270 nan 0.000 0.546 172 S N 0.461 116.113 115.700 -0.080 0.000 2.387 172 S HA -0.233 4.237 4.470 0.000 0.000 0.230 172 S C 1.924 176.471 174.600 -0.088 0.000 1.035 172 S CA 1.695 59.852 58.200 -0.071 0.000 1.014 172 S CB -0.877 62.293 63.200 -0.050 0.000 0.836 172 S HN 0.752 nan 8.310 nan 0.000 0.466 173 S N 0.714 116.357 115.700 -0.095 0.000 2.547 173 S HA 0.348 4.818 4.470 0.000 0.000 0.235 173 S C 1.729 176.233 174.600 -0.160 0.000 0.980 173 S CA 0.677 58.813 58.200 -0.107 0.000 0.941 173 S CB -0.861 62.287 63.200 -0.087 0.000 0.763 173 S HN 1.540 nan 8.310 nan 0.000 0.532 174 G N 0.424 109.109 108.800 -0.191 0.000 2.199 174 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 174 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 174 G C -0.039 174.654 174.900 -0.346 0.000 0.982 174 G CA 0.294 45.231 45.100 -0.271 0.000 0.632 174 G HN 0.537 nan 8.290 nan 0.000 0.529 175 L N -0.220 120.848 121.223 -0.259 0.000 2.399 175 L HA 0.681 5.021 4.340 0.000 0.000 0.265 175 L C 0.596 177.296 176.870 -0.282 0.000 1.089 175 L CA -1.362 53.370 54.840 -0.180 0.000 0.802 175 L CB 0.711 42.717 42.059 -0.088 0.000 1.180 175 L HN 0.097 nan 8.230 nan 0.000 0.454 176 Y N -0.190 119.943 120.300 -0.279 0.000 2.403 176 Y HA 0.480 5.030 4.550 0.000 0.000 0.323 176 Y C 0.295 175.900 175.900 -0.492 0.000 1.226 176 Y CA -0.224 57.570 58.100 -0.511 0.000 1.235 176 Y CB 1.940 39.775 38.460 -1.041 0.000 1.248 176 Y HN 0.424 nan 8.280 nan 0.000 0.489 177 S N 1.954 117.654 115.700 -0.000 0.000 2.543 177 S HA 0.720 5.191 4.470 0.000 0.000 0.271 177 S C -1.791 172.968 174.600 0.266 0.000 1.148 177 S CA -0.730 57.581 58.200 0.184 0.000 0.914 177 S CB 1.399 64.669 63.200 0.118 0.000 1.096 177 S HN 0.542 nan 8.310 nan 0.000 0.471 178 L N -0.183 121.232 121.223 0.320 0.000 2.502 178 L HA 1.006 5.346 4.340 0.000 0.000 0.253 178 L C -0.758 176.229 176.870 0.195 0.000 1.070 178 L CA -0.472 54.523 54.840 0.258 0.000 0.871 178 L CB 1.421 43.667 42.059 0.311 0.000 1.487 178 L HN 0.463 nan 8.230 nan 0.000 0.408 179 S N -0.310 115.500 115.700 0.183 0.000 2.570 179 S HA 0.812 5.282 4.470 0.000 0.000 0.286 179 S C -1.179 173.587 174.600 0.277 0.000 1.099 179 S CA -0.595 57.703 58.200 0.163 0.000 0.913 179 S CB 1.721 64.940 63.200 0.032 0.000 1.085 179 S HN 0.855 nan 8.310 nan 0.000 0.480 180 S N 1.702 117.585 115.700 0.305 0.000 2.756 180 S HA 0.626 5.096 4.470 0.000 0.000 0.303 180 S C -0.992 173.893 174.600 0.476 0.000 1.135 180 S CA -0.477 57.985 58.200 0.436 0.000 1.066 180 S CB 0.904 64.374 63.200 0.451 0.000 1.008 180 S HN 0.567 nan 8.310 nan 0.000 0.482 181 V N 5.538 125.667 119.914 0.358 0.000 2.732 181 V HA 0.879 4.999 4.120 0.000 0.000 0.310 181 V C -1.093 174.975 176.094 -0.044 0.000 1.053 181 V CA -0.288 62.106 62.300 0.156 0.000 0.957 181 V CB 1.994 33.904 31.823 0.144 0.000 1.018 181 V HN 0.709 nan 8.190 nan 0.000 0.452 182 V N 4.253 123.981 119.914 -0.309 0.000 2.612 182 V HA 0.428 4.548 4.120 0.000 0.000 0.301 182 V C -0.142 175.741 176.094 -0.351 0.000 1.059 182 V CA -0.310 61.715 62.300 -0.457 0.000 0.886 182 V CB 2.198 33.428 31.823 -0.988 0.000 1.007 182 V HN 1.043 nan 8.190 nan 0.000 0.426 183 T N 2.344 116.767 114.554 -0.218 0.000 2.817 183 T HA 0.794 5.144 4.350 0.000 0.000 0.293 183 T C -0.320 174.266 174.700 -0.190 0.000 0.964 183 T CA -0.406 61.593 62.100 -0.168 0.000 1.085 183 T CB 1.426 70.244 68.868 -0.084 0.000 0.921 183 T HN 1.174 nan 8.240 nan 0.000 0.502 184 V N -0.381 119.414 119.914 -0.198 0.000 3.181 184 V HA 0.771 4.891 4.120 0.000 0.000 0.308 184 V C -3.246 172.800 176.094 -0.080 0.000 1.214 184 V CA -3.333 58.875 62.300 -0.154 0.000 1.053 184 V CB 1.406 33.060 31.823 -0.280 0.000 1.069 184 V HN 0.603 nan 8.190 nan 0.000 0.441 185 P HA 0.157 nan 4.420 nan 0.000 0.262 185 P C 0.826 178.131 177.300 0.009 0.000 1.199 185 P CA 0.669 63.772 63.100 0.006 0.000 0.763 185 P CB 1.027 32.748 31.700 0.035 0.000 0.790 186 S N 2.983 118.681 115.700 -0.004 0.000 2.382 186 S HA -0.128 4.342 4.470 0.000 0.000 0.228 186 S C 1.818 176.431 174.600 0.022 0.000 1.027 186 S CA 1.796 59.995 58.200 -0.001 0.000 0.991 186 S CB -0.604 62.592 63.200 -0.008 0.000 0.823 186 S HN 0.552 nan 8.310 nan 0.000 0.469 187 S N 0.276 115.990 115.700 0.023 0.000 2.507 187 S HA 0.033 4.503 4.470 0.000 0.000 0.235 187 S C 1.718 176.344 174.600 0.044 0.000 0.988 187 S CA 1.077 59.294 58.200 0.028 0.000 0.944 187 S CB -0.384 62.829 63.200 0.021 0.000 0.762 187 S HN 0.431 nan 8.310 nan 0.000 0.526 188 S N 1.438 117.177 115.700 0.066 0.000 2.478 188 S HA 0.224 4.694 4.470 0.000 0.000 0.222 188 S C 1.464 176.142 174.600 0.131 0.000 1.008 188 S CA 0.113 58.370 58.200 0.094 0.000 0.928 188 S CB -0.380 62.901 63.200 0.135 0.000 0.781 188 S HN 0.276 nan 8.310 nan 0.000 0.518 189 L N 2.018 123.324 121.223 0.139 0.000 2.103 189 L HA -0.176 4.164 4.340 0.000 0.000 0.215 189 L C 2.429 179.369 176.870 0.117 0.000 1.080 189 L CA 1.871 56.807 54.840 0.160 0.000 0.764 189 L CB -1.528 40.585 42.059 0.091 0.000 0.890 189 L HN 0.429 nan 8.230 nan 0.000 0.435 190 G N -2.932 105.911 108.800 0.073 0.000 2.430 190 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 190 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 190 G C 1.413 176.333 174.900 0.034 0.000 1.146 190 G CA 1.046 46.176 45.100 0.049 0.000 0.793 190 G HN 0.432 nan 8.290 nan 0.000 0.537 191 T N -0.797 113.773 114.554 0.027 0.000 3.001 191 T HA 0.214 4.564 4.350 0.000 0.000 0.251 191 T C 0.640 175.318 174.700 -0.038 0.000 1.040 191 T CA -0.052 62.048 62.100 -0.000 0.000 0.985 191 T CB 0.551 69.419 68.868 0.000 0.000 1.011 191 T HN 0.187 nan 8.240 nan 0.000 0.509 192 Q N 2.078 121.844 119.800 -0.056 0.000 2.256 192 Q HA 0.430 4.770 4.340 0.000 0.000 0.257 192 Q C -0.851 174.926 176.000 -0.372 0.000 0.936 192 Q CA -0.024 55.637 55.803 -0.237 0.000 0.903 192 Q CB 1.015 29.570 28.738 -0.305 0.000 1.263 192 Q HN 0.044 nan 8.270 nan 0.000 0.440 193 T N 4.253 118.569 114.554 -0.395 0.000 2.845 193 T HA 0.442 4.792 4.350 0.000 0.000 0.288 193 T C -1.089 173.338 174.700 -0.455 0.000 0.980 193 T CA -0.014 61.925 62.100 -0.269 0.000 1.071 193 T CB 0.186 68.986 68.868 -0.113 0.000 0.941 193 T HN 0.347 nan 8.240 nan 0.000 0.487 194 Y N 2.470 122.846 120.300 0.126 0.000 2.326 194 Y HA 0.577 5.127 4.550 0.000 0.000 0.329 194 Y C 0.008 176.079 175.900 0.284 0.000 0.973 194 Y CA -1.142 57.092 58.100 0.224 0.000 1.162 194 Y CB 1.010 39.588 38.460 0.196 0.000 1.147 194 Y HN 0.455 nan 8.280 nan 0.000 0.456 195 I N 3.931 124.751 120.570 0.415 0.000 2.478 195 I HA 0.377 4.547 4.170 0.000 0.000 0.287 195 I C -0.582 175.493 176.117 -0.069 0.000 1.042 195 I CA -0.946 60.458 61.300 0.173 0.000 1.067 195 I CB 1.394 39.433 38.000 0.066 0.000 1.233 195 I HN 0.650 nan 8.210 nan 0.000 0.431 196 c N 3.079 121.385 118.600 -0.490 0.000 2.350 196 c HA 0.599 5.169 4.570 0.000 0.000 0.348 196 c C -0.156 173.623 174.090 -0.520 0.000 1.260 196 c CA -0.727 54.952 56.329 -1.083 0.000 1.966 196 c CB -0.260 41.305 42.510 -1.574 0.000 2.380 196 c HN 0.799 nan 8.230 nan 0.000 0.535 197 N N 2.321 120.755 118.700 -0.443 0.000 2.501 197 N HA 0.532 5.272 4.740 0.000 0.000 0.245 197 N C -0.876 174.493 175.510 -0.235 0.000 0.974 197 N CA -0.436 52.464 53.050 -0.251 0.000 0.941 197 N CB 1.587 39.975 38.487 -0.164 0.000 1.122 197 N HN 0.643 nan 8.380 nan 0.000 0.507 198 V N 2.012 121.806 119.914 -0.200 0.000 2.427 198 V HA 0.430 4.550 4.120 0.000 0.000 0.286 198 V C -0.197 175.821 176.094 -0.126 0.000 1.034 198 V CA -0.685 61.511 62.300 -0.173 0.000 0.893 198 V CB 1.301 33.016 31.823 -0.180 0.000 0.982 198 V HN 0.671 nan 8.190 nan 0.000 0.452 199 N N 2.188 120.820 118.700 -0.113 0.000 2.346 199 N HA 0.323 5.063 4.740 0.000 0.000 0.289 199 N C -1.016 174.456 175.510 -0.063 0.000 1.027 199 N CA -0.517 52.485 53.050 -0.079 0.000 0.864 199 N CB 1.267 39.707 38.487 -0.078 0.000 1.370 199 N HN 0.793 nan 8.380 nan 0.000 0.481 200 H N 3.586 122.567 119.070 -0.148 0.000 2.569 200 H HA 0.255 4.811 4.556 0.000 0.000 0.247 200 H C 0.045 175.317 175.328 -0.093 0.000 1.346 200 H CA -0.219 55.735 56.048 -0.157 0.000 1.502 200 H CB 0.660 30.312 29.762 -0.182 0.000 1.512 200 H HN 0.599 nan 8.280 nan 0.000 0.502 201 K N 2.349 122.589 120.400 -0.268 0.000 2.074 201 K HA -0.110 4.210 4.320 0.000 0.000 0.209 201 K C -1.003 175.444 176.600 -0.256 0.000 1.048 201 K CA 1.640 57.801 56.287 -0.210 0.000 0.926 201 K CB -0.630 31.770 32.500 -0.167 0.000 0.713 201 K HN 0.418 nan 8.250 nan 0.000 0.444 202 P HA -0.208 nan 4.420 nan 0.000 0.217 202 P C 0.890 178.132 177.300 -0.097 0.000 1.148 202 P CA 1.724 64.634 63.100 -0.317 0.000 0.834 202 P CB 0.062 31.484 31.700 -0.464 0.000 0.783 203 S N -3.772 111.932 115.700 0.007 0.000 2.650 203 S HA 0.164 4.634 4.470 0.000 0.000 0.240 203 S C 0.543 175.202 174.600 0.098 0.000 1.007 203 S CA -0.459 57.836 58.200 0.158 0.000 0.984 203 S CB -0.924 62.464 63.200 0.314 0.000 0.910 203 S HN -0.013 nan 8.310 nan 0.000 0.509 204 N N 1.482 120.202 118.700 0.033 0.000 2.725 204 N HA -0.117 4.623 4.740 0.000 0.000 0.251 204 N C -1.246 174.283 175.510 0.032 0.000 1.031 204 N CA 1.209 54.267 53.050 0.014 0.000 0.720 204 N CB -1.330 37.162 38.487 0.007 0.000 0.930 204 N HN 0.556 nan 8.380 nan 0.000 0.543 205 T N 1.338 115.930 114.554 0.062 0.000 2.809 205 T HA 0.401 4.751 4.350 0.000 0.000 0.296 205 T C 0.104 174.806 174.700 0.002 0.000 1.015 205 T CA -0.530 61.593 62.100 0.039 0.000 0.954 205 T CB 1.578 70.478 68.868 0.053 0.000 0.950 205 T HN 0.009 nan 8.240 nan 0.000 0.450 206 K N 1.994 122.381 120.400 -0.023 0.000 2.221 206 K HA 0.803 5.123 4.320 0.000 0.000 0.258 206 K C -1.092 175.474 176.600 -0.057 0.000 0.944 206 K CA -0.775 55.486 56.287 -0.045 0.000 0.823 206 K CB 2.234 34.709 32.500 -0.042 0.000 1.113 206 K HN 0.374 nan 8.250 nan 0.000 0.431 207 V N 2.050 121.916 119.914 -0.080 0.000 2.891 207 V HA 0.466 4.586 4.120 0.000 0.000 0.304 207 V C -1.948 174.082 176.094 -0.108 0.000 1.171 207 V CA -0.647 61.600 62.300 -0.088 0.000 0.943 207 V CB 2.199 33.962 31.823 -0.101 0.000 1.037 207 V HN 0.751 nan 8.190 nan 0.000 0.427 208 D N 4.574 124.919 120.400 -0.092 0.000 2.278 208 D HA 0.540 5.180 4.640 0.000 0.000 0.245 208 D C -0.935 175.315 176.300 -0.083 0.000 1.052 208 D CA -0.399 53.541 54.000 -0.100 0.000 0.834 208 D CB 2.184 42.942 40.800 -0.071 0.000 1.194 208 D HN 0.471 nan 8.370 nan 0.000 0.481 209 K N 1.404 121.745 120.400 -0.098 0.000 2.413 209 K HA 0.217 4.537 4.320 0.000 0.000 0.257 209 K C -0.680 175.920 176.600 0.001 0.000 0.946 209 K CA -0.723 55.534 56.287 -0.050 0.000 0.823 209 K CB 1.326 33.789 32.500 -0.061 0.000 1.109 209 K HN 0.140 nan 8.250 nan 0.000 0.427 210 K N 3.458 123.881 120.400 0.040 0.000 2.339 210 K HA 0.221 4.541 4.320 0.000 0.000 0.286 210 K C -0.895 175.785 176.600 0.133 0.000 1.050 210 K CA -0.493 55.848 56.287 0.090 0.000 0.956 210 K CB 0.652 33.192 32.500 0.067 0.000 0.990 210 K HN 0.341 nan 8.250 nan 0.000 0.475 211 V N 4.616 124.660 119.914 0.217 0.000 2.304 211 V HA 0.119 4.239 4.120 0.000 0.000 0.262 211 V C -0.155 176.062 176.094 0.204 0.000 1.061 211 V CA -0.649 61.789 62.300 0.230 0.000 0.872 211 V CB 0.489 32.510 31.823 0.330 0.000 1.077 211 V HN 0.786 nan 8.190 nan 0.000 0.480 212 E N 7.256 127.542 120.200 0.143 0.000 2.338 212 E HA 0.316 4.666 4.350 0.000 0.000 0.272 212 E C -2.228 174.434 176.600 0.103 0.000 1.029 212 E CA -1.655 54.816 56.400 0.117 0.000 0.872 212 E CB 0.888 30.639 29.700 0.085 0.000 1.015 212 E HN 0.437 nan 8.360 nan 0.000 0.417 213 P HA 0.011 nan 4.420 nan 0.000 0.271 213 P C -0.815 176.516 177.300 0.051 0.000 1.216 213 P CA -0.366 62.776 63.100 0.070 0.000 0.771 213 P CB 0.552 32.296 31.700 0.073 0.000 0.864 214 K N 1.495 121.919 120.400 0.039 0.000 2.454 214 K HA -0.078 4.242 4.320 0.000 0.000 0.261 214 K C 0.863 177.480 176.600 0.029 0.000 1.053 214 K CA 0.752 57.057 56.287 0.030 0.000 1.159 214 K CB -0.332 32.179 32.500 0.019 0.000 0.786 214 K HN 0.482 nan 8.250 nan 0.000 0.485 215 S N 0.000 115.717 115.700 0.028 0.000 2.498 215 S HA 0.000 4.470 4.470 0.000 0.000 0.327 215 S CA 0.000 58.215 58.200 0.025 0.000 1.107 215 S CB 0.000 63.215 63.200 0.026 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517