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 1rz8_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 0.000 176.526 176.600 -0.124 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.791 29.700 0.152 0.000 0.812 2 V N 0.165 119.832 119.914 -0.412 0.000 3.214 2 V HA 0.576 4.696 4.120 0.000 0.000 0.306 2 V C 0.072 175.994 176.094 -0.287 0.000 1.078 2 V CA -0.498 61.572 62.300 -0.383 0.000 1.077 2 V CB 1.325 32.821 31.823 -0.545 0.000 1.121 2 V HN 0.445 nan 8.190 nan 0.000 0.468 3 Q N 1.674 121.383 119.800 -0.152 0.000 2.340 3 Q HA 0.619 4.959 4.340 0.000 0.000 0.268 3 Q C -1.145 174.826 176.000 -0.049 0.000 1.031 3 Q CA -0.356 55.415 55.803 -0.054 0.000 0.804 3 Q CB 2.128 30.853 28.738 -0.022 0.000 1.286 3 Q HN 0.815 nan 8.270 nan 0.000 0.448 4 L N 2.031 123.254 121.223 0.000 0.000 2.282 4 L HA 0.614 4.954 4.340 0.000 0.000 0.288 4 L C -0.376 176.500 176.870 0.009 0.000 1.033 4 L CA -0.986 53.850 54.840 -0.008 0.000 0.807 4 L CB 1.525 43.592 42.059 0.014 0.000 1.209 4 L HN 0.177 nan 8.230 nan 0.000 0.423 5 V N 2.897 122.800 119.914 -0.018 0.000 2.487 5 V HA 0.360 4.480 4.120 0.000 0.000 0.298 5 V C -0.140 175.957 176.094 0.004 0.000 1.028 5 V CA -0.745 61.556 62.300 0.002 0.000 0.860 5 V CB 1.853 33.669 31.823 -0.012 0.000 0.991 5 V HN 0.719 nan 8.190 nan 0.000 0.427 6 E N 1.925 122.150 120.200 0.042 0.000 2.227 6 E HA 0.519 4.869 4.350 0.000 0.000 0.268 6 E C -0.044 176.593 176.600 0.063 0.000 0.990 6 E CA -0.525 55.920 56.400 0.074 0.000 0.856 6 E CB 1.822 31.598 29.700 0.127 0.000 1.159 6 E HN 0.799 nan 8.360 nan 0.000 0.401 7 S N 0.349 116.095 115.700 0.076 0.000 2.606 7 S HA 0.274 4.745 4.470 0.000 0.000 0.257 7 S C 0.658 175.282 174.600 0.040 0.000 1.327 7 S CA -0.647 57.583 58.200 0.050 0.000 0.984 7 S CB 0.620 63.853 63.200 0.055 0.000 0.941 7 S HN 0.593 nan 8.310 nan 0.000 0.576 8 G N -0.485 108.326 108.800 0.018 0.000 2.539 8 G HA2 0.522 4.482 3.960 0.000 0.000 0.258 8 G HA3 0.522 4.482 3.960 0.000 0.000 0.258 8 G C 0.267 175.167 174.900 0.000 0.000 1.202 8 G CA -0.490 44.613 45.100 0.005 0.000 0.851 8 G HN 1.166 nan 8.290 nan 0.000 0.556 9 A N 0.409 123.222 122.820 -0.010 0.000 2.536 9 A HA 0.459 4.780 4.320 0.000 0.000 0.234 9 A C 0.458 178.031 177.584 -0.018 0.000 1.076 9 A CA 0.380 52.408 52.037 -0.015 0.000 0.769 9 A CB 0.184 19.163 19.000 -0.034 0.000 1.020 9 A HN 0.668 nan 8.150 nan 0.000 0.508 10 E N -0.469 119.722 120.200 -0.014 0.000 2.383 10 E HA 0.508 4.858 4.350 0.000 0.000 0.275 10 E C -1.746 174.860 176.600 0.010 0.000 0.918 10 E CA -0.784 55.611 56.400 -0.009 0.000 0.764 10 E CB 2.126 31.812 29.700 -0.024 0.000 1.252 10 E HN 0.327 nan 8.360 nan 0.000 0.449 11 V N 2.244 122.178 119.914 0.034 0.000 2.448 11 V HA 0.394 4.514 4.120 0.000 0.000 0.295 11 V C -0.404 175.735 176.094 0.075 0.000 1.025 11 V CA -0.758 61.594 62.300 0.087 0.000 0.859 11 V CB 1.532 33.448 31.823 0.154 0.000 0.988 11 V HN 0.426 nan 8.190 nan 0.000 0.431 12 K N 3.753 124.200 120.400 0.078 0.000 2.397 12 K HA 0.510 4.830 4.320 0.000 0.000 0.253 12 K C -0.672 175.963 176.600 0.058 0.000 0.932 12 K CA -0.903 55.412 56.287 0.047 0.000 0.795 12 K CB 2.363 34.870 32.500 0.011 0.000 1.159 12 K HN 0.453 nan 8.250 nan 0.000 0.424 13 K N 2.267 122.690 120.400 0.039 0.000 2.382 13 K HA 0.209 4.529 4.320 0.000 0.000 0.275 13 K C -2.387 174.226 176.600 0.021 0.000 1.009 13 K CA -1.878 54.427 56.287 0.030 0.000 0.970 13 K CB -0.016 32.493 32.500 0.015 0.000 0.934 13 K HN 0.227 nan 8.250 nan 0.000 0.479 14 P HA -0.073 nan 4.420 nan 0.000 0.264 14 P C 0.728 178.031 177.300 0.005 0.000 1.183 14 P CA 1.040 64.150 63.100 0.017 0.000 0.763 14 P CB 0.403 32.112 31.700 0.016 0.000 0.807 15 G N 1.616 110.416 108.800 0.001 0.000 2.234 15 G HA2 -0.239 3.721 3.960 0.000 0.000 0.235 15 G HA3 -0.239 3.721 3.960 0.000 0.000 0.235 15 G C 0.530 175.421 174.900 -0.015 0.000 0.997 15 G CA 0.286 45.382 45.100 -0.007 0.000 0.623 15 G HN 0.757 nan 8.290 nan 0.000 0.514 16 S N -0.253 115.438 115.700 -0.015 0.000 2.652 16 S HA 0.791 5.261 4.470 0.000 0.000 0.267 16 S C 0.253 174.828 174.600 -0.040 0.000 1.201 16 S CA 0.572 58.757 58.200 -0.025 0.000 0.996 16 S CB 1.792 64.980 63.200 -0.020 0.000 1.054 16 S HN 0.877 nan 8.310 nan 0.000 0.561 17 S N -0.649 115.019 115.700 -0.053 0.000 2.536 17 S HA 0.750 5.220 4.470 0.000 0.000 0.298 17 S C -1.139 173.405 174.600 -0.093 0.000 1.083 17 S CA -0.679 57.474 58.200 -0.078 0.000 0.995 17 S CB 1.616 64.768 63.200 -0.080 0.000 1.058 17 S HN 0.799 nan 8.310 nan 0.000 0.488 18 V N 2.259 122.093 119.914 -0.132 0.000 2.876 18 V HA 0.689 4.809 4.120 0.000 0.000 0.312 18 V C -1.404 174.576 176.094 -0.191 0.000 1.085 18 V CA -0.675 61.533 62.300 -0.153 0.000 0.945 18 V CB 2.017 33.731 31.823 -0.182 0.000 1.017 18 V HN 0.831 nan 8.190 nan 0.000 0.428 19 K N 4.942 125.245 120.400 -0.162 0.000 2.616 19 K HA 0.561 4.881 4.320 0.000 0.000 0.241 19 K C -1.032 175.502 176.600 -0.111 0.000 0.961 19 K CA -0.513 55.679 56.287 -0.158 0.000 0.942 19 K CB 1.637 34.060 32.500 -0.128 0.000 1.153 19 K HN 0.738 nan 8.250 nan 0.000 0.452 20 V N 0.984 120.781 119.914 -0.195 0.000 2.567 20 V HA 0.604 4.724 4.120 0.000 0.000 0.289 20 V C -0.000 176.116 176.094 0.037 0.000 1.049 20 V CA -0.458 61.778 62.300 -0.107 0.000 0.969 20 V CB 1.249 32.954 31.823 -0.195 0.000 0.995 20 V HN 0.707 nan 8.190 nan 0.000 0.471 21 S N 3.654 119.451 115.700 0.161 0.000 2.664 21 S HA 0.742 5.212 4.470 0.000 0.000 0.304 21 S C -0.493 174.207 174.600 0.168 0.000 1.099 21 S CA -0.565 57.722 58.200 0.144 0.000 1.003 21 S CB 1.616 64.872 63.200 0.094 0.000 1.092 21 S HN 1.578 nan 8.310 nan 0.000 0.525 22 c N 2.245 120.848 118.600 0.004 0.000 2.522 22 c HA 0.700 5.270 4.570 0.000 0.000 0.344 22 c C -0.770 173.192 174.090 -0.214 0.000 1.104 22 c CA -0.564 55.726 56.329 -0.066 0.000 1.317 22 c CB 0.186 42.611 42.510 -0.141 0.000 1.896 22 c HN 1.085 nan 8.230 nan 0.000 0.443 23 K N 4.304 124.605 120.400 -0.166 0.000 2.276 23 K HA 0.737 5.057 4.320 0.000 0.000 0.285 23 K C -0.252 176.246 176.600 -0.170 0.000 1.062 23 K CA 0.133 56.302 56.287 -0.196 0.000 0.918 23 K CB 1.028 33.445 32.500 -0.138 0.000 1.055 23 K HN 0.842 nan 8.250 nan 0.000 0.477 24 A N 3.422 126.123 122.820 -0.199 0.000 2.318 24 A HA 0.675 4.995 4.320 0.000 0.000 0.324 24 A C -1.069 176.454 177.584 -0.102 0.000 1.170 24 A CA -0.513 51.461 52.037 -0.105 0.000 0.810 24 A CB 0.797 19.811 19.000 0.024 0.000 1.198 24 A HN 0.857 nan 8.150 nan 0.000 0.484 25 S N 0.620 116.263 115.700 -0.095 0.000 2.536 25 S HA 0.777 5.247 4.470 0.000 0.000 0.271 25 S C 0.161 174.710 174.600 -0.085 0.000 1.134 25 S CA 0.003 58.154 58.200 -0.080 0.000 0.897 25 S CB 1.374 64.530 63.200 -0.075 0.000 1.094 25 S HN 2.516 nan 8.310 nan 0.000 0.473 26 G N 0.559 109.324 108.800 -0.059 0.000 2.227 26 G HA2 0.125 4.085 3.960 0.000 0.000 0.168 26 G HA3 0.125 4.085 3.960 0.000 0.000 0.168 26 G C -0.506 174.377 174.900 -0.028 0.000 1.006 26 G CA 0.213 45.281 45.100 -0.053 0.000 0.684 26 G HN 0.993 nan 8.290 nan 0.000 0.489 27 D N -1.173 119.229 120.400 0.004 0.000 2.804 27 D HA 0.369 5.009 4.640 0.000 0.000 0.309 27 D C -0.343 176.063 176.300 0.177 0.000 1.311 27 D CA 0.292 54.355 54.000 0.105 0.000 0.765 27 D CB 0.216 41.123 40.800 0.179 0.000 1.293 27 D HN 0.014 nan 8.370 nan 0.000 0.434 28 T N 2.108 116.826 114.554 0.273 0.000 2.751 28 T HA 0.080 4.430 4.350 0.000 0.000 0.290 28 T C 1.289 176.225 174.700 0.394 0.000 0.919 28 T CA -0.130 62.139 62.100 0.281 0.000 1.136 28 T CB -0.213 68.795 68.868 0.233 0.000 0.875 28 T HN 0.275 nan 8.240 nan 0.000 0.532 29 F N 4.602 124.659 119.950 0.178 0.000 2.063 29 F HA -0.235 4.292 4.527 0.000 0.000 0.298 29 F C 1.998 177.987 175.800 0.316 0.000 1.105 29 F CA 1.717 59.850 58.000 0.223 0.000 1.215 29 F CB -0.439 38.630 39.000 0.115 0.000 0.972 29 F HN 0.720 nan 8.300 nan 0.000 0.483 30 I N -1.433 119.250 120.570 0.187 0.000 3.010 30 I HA -0.157 4.013 4.170 0.000 0.000 0.271 30 I C 1.728 177.831 176.117 -0.023 0.000 1.293 30 I CA 1.129 62.447 61.300 0.030 0.000 1.452 30 I CB -0.672 37.379 38.000 0.085 0.000 1.082 30 I HN 0.121 nan 8.210 nan 0.000 0.484 31 R N -0.274 120.253 120.500 0.045 0.000 2.310 31 R HA 0.194 4.534 4.340 0.000 0.000 0.202 31 R C -0.619 175.426 176.300 -0.425 0.000 0.933 31 R CA 0.146 56.140 56.100 -0.177 0.000 1.054 31 R CB 0.030 30.267 30.300 -0.106 0.000 0.985 31 R HN 0.333 nan 8.270 nan 0.000 0.489 32 Y N -0.201 119.914 120.300 -0.307 0.000 2.468 32 Y HA 0.247 4.797 4.550 0.000 0.000 0.342 32 Y C 0.423 175.884 175.900 -0.732 0.000 1.021 32 Y CA -1.214 56.565 58.100 -0.535 0.000 1.079 32 Y CB 1.860 39.910 38.460 -0.683 0.000 1.226 32 Y HN -0.143 nan 8.280 nan 0.000 0.460 33 S N 1.670 117.013 115.700 -0.596 0.000 2.549 33 S HA 0.810 5.280 4.470 0.000 0.000 0.297 33 S C -1.252 172.907 174.600 -0.736 0.000 1.115 33 S CA -0.627 57.299 58.200 -0.456 0.000 1.059 33 S CB 0.757 63.817 63.200 -0.234 0.000 1.046 33 S HN 0.367 nan 8.310 nan 0.000 0.506 34 F N 0.461 120.350 119.950 -0.102 0.000 2.532 34 F HA 0.623 5.150 4.527 0.000 0.000 0.321 34 F C 0.598 176.289 175.800 -0.182 0.000 1.089 34 F CA -0.531 57.371 58.000 -0.163 0.000 0.926 34 F CB 2.662 41.553 39.000 -0.182 0.000 1.168 34 F HN 0.554 nan 8.300 nan 0.000 0.459 35 T N 1.033 115.498 114.554 -0.149 0.000 2.876 35 T HA 0.345 4.695 4.350 0.000 0.000 0.289 35 T C -1.561 172.911 174.700 -0.380 0.000 1.014 35 T CA -0.668 61.300 62.100 -0.221 0.000 0.986 35 T CB 0.952 69.714 68.868 -0.176 0.000 1.021 35 T HN 0.398 nan 8.240 nan 0.000 0.458 36 W N 1.942 123.139 121.300 -0.172 0.000 2.429 36 W HA 0.650 5.310 4.660 0.000 0.000 0.314 36 W C -0.824 175.650 176.519 -0.075 0.000 1.062 36 W CA -0.554 56.761 57.345 -0.050 0.000 1.211 36 W CB 1.285 30.760 29.460 0.025 0.000 1.305 36 W HN 0.305 nan 8.180 nan 0.000 0.476 37 V N 4.718 124.804 119.914 0.285 0.000 2.588 37 V HA 0.583 4.703 4.120 0.000 0.000 0.304 37 V C -0.153 176.154 176.094 0.356 0.000 1.042 37 V CA -1.295 61.185 62.300 0.301 0.000 0.877 37 V CB 1.626 33.686 31.823 0.395 0.000 0.996 37 V HN 0.581 nan 8.190 nan 0.000 0.425 38 R N 3.240 123.853 120.500 0.188 0.000 2.832 38 R HA 0.838 5.178 4.340 0.000 0.000 0.271 38 R C -0.891 175.427 176.300 0.031 0.000 0.996 38 R CA -0.900 55.159 56.100 -0.068 0.000 0.977 38 R CB 2.127 32.150 30.300 -0.461 0.000 1.168 38 R HN 0.638 nan 8.270 nan 0.000 0.482 39 Q N 1.728 121.497 119.800 -0.052 0.000 2.350 39 Q HA 0.436 4.776 4.340 0.000 0.000 0.255 39 Q C -1.451 174.538 176.000 -0.018 0.000 0.951 39 Q CA -0.558 55.275 55.803 0.050 0.000 0.751 39 Q CB 2.126 30.992 28.738 0.213 0.000 1.296 39 Q HN 0.872 nan 8.270 nan 0.000 0.453 40 A N 4.790 127.610 122.820 0.000 0.000 2.407 40 A HA 0.471 4.791 4.320 0.000 0.000 0.248 40 A C -2.275 175.332 177.584 0.039 0.000 1.082 40 A CA -1.123 50.922 52.037 0.013 0.000 0.785 40 A CB -0.143 18.876 19.000 0.032 0.000 1.020 40 A HN 0.591 nan 8.150 nan 0.000 0.489 41 P HA 0.081 nan 4.420 nan 0.000 0.255 41 P C 1.043 178.381 177.300 0.063 0.000 1.161 41 P CA 2.342 65.479 63.100 0.061 0.000 0.768 41 P CB 0.117 31.866 31.700 0.081 0.000 0.746 42 G N 1.587 110.424 108.800 0.063 0.000 2.184 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 42 G C 0.217 175.149 174.900 0.053 0.000 0.975 42 G CA -0.105 45.029 45.100 0.058 0.000 0.642 42 G HN 0.490 nan 8.290 nan 0.000 0.536 43 Q N 0.045 119.879 119.800 0.056 0.000 2.207 43 Q HA 0.683 5.023 4.340 0.000 0.000 0.237 43 Q C 1.006 177.043 176.000 0.062 0.000 0.998 43 Q CA -0.027 55.809 55.803 0.055 0.000 0.951 43 Q CB 0.314 29.085 28.738 0.055 0.000 1.213 43 Q HN 0.485 nan 8.270 nan 0.000 0.499 44 G N -0.309 108.530 108.800 0.064 0.000 2.588 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.278 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.278 44 G C -0.391 174.567 174.900 0.097 0.000 1.307 44 G CA -0.640 44.502 45.100 0.070 0.000 1.016 44 G HN 0.343 nan 8.290 nan 0.000 0.503 45 L N -0.372 120.916 121.223 0.109 0.000 2.417 45 L HA 0.402 4.742 4.340 0.000 0.000 0.268 45 L C 0.416 177.396 176.870 0.183 0.000 1.158 45 L CA -0.079 54.858 54.840 0.161 0.000 0.819 45 L CB 1.095 43.254 42.059 0.165 0.000 1.112 45 L HN 0.542 nan 8.230 nan 0.000 0.458 46 E N 1.796 122.126 120.200 0.217 0.000 2.265 46 E HA 0.121 4.471 4.350 0.000 0.000 0.262 46 E C -1.608 175.177 176.600 0.308 0.000 0.889 46 E CA -0.736 55.807 56.400 0.238 0.000 0.789 46 E CB 1.117 30.925 29.700 0.178 0.000 1.221 46 E HN 0.480 nan 8.360 nan 0.000 0.414 47 W N 6.757 128.153 121.300 0.161 0.000 2.308 47 W HA 0.085 4.745 4.660 0.000 0.000 0.324 47 W C 0.465 177.100 176.519 0.194 0.000 1.387 47 W CA 0.260 57.706 57.345 0.170 0.000 1.250 47 W CB 0.627 30.165 29.460 0.129 0.000 1.257 47 W HN 0.712 nan 8.180 nan 0.000 0.554 48 M N 4.142 123.639 119.600 -0.173 0.000 2.557 48 M HA 0.326 4.806 4.480 0.000 0.000 0.262 48 M C 1.015 177.105 176.300 -0.349 0.000 1.168 48 M CA 1.105 56.355 55.300 -0.083 0.000 1.194 48 M CB 0.041 32.692 32.600 0.084 0.000 1.311 48 M HN 0.502 nan 8.290 nan 0.000 0.489 49 G N 0.241 108.482 108.800 -0.932 0.000 2.368 49 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 49 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 49 G C -1.984 172.514 174.900 -0.670 0.000 1.467 49 G CA -0.818 43.758 45.100 -0.873 0.000 0.804 49 G HN 0.188 nan 8.290 nan 0.000 0.535 50 R N 0.221 120.544 120.500 -0.295 0.000 2.673 50 R HA 0.751 5.091 4.340 0.000 0.000 0.281 50 R C -0.934 175.385 176.300 0.033 0.000 0.991 50 R CA -0.772 55.315 56.100 -0.021 0.000 0.896 50 R CB 2.083 32.509 30.300 0.211 0.000 1.201 50 R HN 0.655 nan 8.270 nan 0.000 0.457 51 I N 1.013 121.632 120.570 0.081 0.000 4.412 51 I HA 0.483 4.653 4.170 0.000 0.000 0.217 51 I C -0.202 175.965 176.117 0.083 0.000 1.248 51 I CA -0.387 60.968 61.300 0.091 0.000 1.427 51 I CB 2.247 40.337 38.000 0.150 0.000 1.430 51 I HN 0.801 nan 8.210 nan 0.000 0.486 52 T N -0.134 114.434 114.554 0.022 0.000 3.469 52 T HA 0.190 4.540 4.350 0.000 0.000 0.242 52 T C 1.461 176.178 174.700 0.028 0.000 0.994 52 T CA 0.407 62.522 62.100 0.025 0.000 1.152 52 T CB -0.274 68.539 68.868 -0.092 0.000 1.205 52 T HN 0.517 nan 8.240 nan 0.000 0.372 53 I N 1.585 122.151 120.570 -0.006 0.000 2.248 53 I HA -0.143 4.028 4.170 0.000 0.000 0.248 53 I C 1.299 177.433 176.117 0.028 0.000 1.107 53 I CA 1.284 62.593 61.300 0.015 0.000 1.373 53 I CB 0.065 38.057 38.000 -0.013 0.000 1.055 53 I HN 0.150 nan 8.210 nan 0.000 0.418 54 L N -0.422 120.816 121.223 0.024 0.000 2.529 54 L HA 0.011 4.351 4.340 0.000 0.000 0.223 54 L C 0.973 177.869 176.870 0.043 0.000 1.113 54 L CA 0.944 55.802 54.840 0.031 0.000 0.861 54 L CB -1.278 40.798 42.059 0.029 0.000 1.012 54 L HN 0.375 nan 8.230 nan 0.000 0.461 55 D N 0.718 121.151 120.400 0.055 0.000 2.800 55 D HA -0.179 4.461 4.640 0.000 0.000 0.232 55 D C -0.391 175.940 176.300 0.051 0.000 1.137 55 D CA 0.249 54.290 54.000 0.069 0.000 0.718 55 D CB -0.601 40.243 40.800 0.074 0.000 1.084 55 D HN 0.030 nan 8.370 nan 0.000 0.432 56 V N 0.073 120.010 119.914 0.038 0.000 2.667 56 V HA 0.896 5.016 4.120 0.000 0.000 0.308 56 V C 0.574 176.644 176.094 -0.041 0.000 1.048 56 V CA -0.044 62.253 62.300 -0.005 0.000 0.928 56 V CB 1.881 33.714 31.823 0.016 0.000 1.004 56 V HN 0.401 nan 8.190 nan 0.000 0.444 57 A N 2.730 125.432 122.820 -0.198 0.000 2.498 57 A HA 0.900 5.220 4.320 0.000 0.000 0.298 57 A C -1.417 175.729 177.584 -0.731 0.000 1.075 57 A CA -0.544 51.294 52.037 -0.331 0.000 0.714 57 A CB 1.410 20.212 19.000 -0.331 0.000 1.299 57 A HN 0.966 nan 8.150 nan 0.000 0.407 58 H N -0.561 118.233 119.070 -0.459 0.000 2.637 58 H HA 0.654 5.210 4.556 0.000 0.000 0.363 58 H C -1.557 173.537 175.328 -0.390 0.000 1.131 58 H CA -0.131 55.748 56.048 -0.281 0.000 1.183 58 H CB 1.396 31.183 29.762 0.041 0.000 1.637 58 H HN 0.620 nan 8.280 nan 0.000 0.531 59 Y N -0.195 120.272 120.300 0.279 0.000 2.562 59 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 59 Y C 0.217 176.322 175.900 0.341 0.000 1.025 59 Y CA -1.566 56.666 58.100 0.220 0.000 1.082 59 Y CB 1.270 39.791 38.460 0.101 0.000 1.264 59 Y HN 0.747 nan 8.280 nan 0.000 0.478 60 A N 3.143 126.270 122.820 0.511 0.000 2.477 60 A HA 0.217 4.537 4.320 0.000 0.000 0.246 60 A C -1.454 176.279 177.584 0.247 0.000 1.078 60 A CA -1.119 51.178 52.037 0.434 0.000 0.770 60 A CB -0.216 19.041 19.000 0.428 0.000 1.011 60 A HN 0.653 nan 8.150 nan 0.000 0.494 61 P HA -0.252 nan 4.420 nan 0.000 0.216 61 P C 0.794 178.084 177.300 -0.015 0.000 1.157 61 P CA 1.854 64.949 63.100 -0.009 0.000 0.880 61 P CB -0.207 31.398 31.700 -0.159 0.000 0.791 62 H N -1.123 118.022 119.070 0.124 0.000 2.495 62 H HA 0.075 4.631 4.556 0.000 0.000 0.287 62 H C 1.919 177.298 175.328 0.085 0.000 1.033 62 H CA 0.625 56.730 56.048 0.095 0.000 1.307 62 H CB -0.245 29.573 29.762 0.093 0.000 1.401 62 H HN 0.130 nan 8.280 nan 0.000 0.555 63 L N 0.268 121.612 121.223 0.201 0.000 2.529 63 L HA 0.051 4.391 4.340 0.000 0.000 0.223 63 L C 1.015 177.911 176.870 0.044 0.000 1.113 63 L CA 0.360 55.276 54.840 0.127 0.000 0.861 63 L CB -0.532 41.615 42.059 0.146 0.000 1.012 63 L HN 0.152 nan 8.230 nan 0.000 0.461 64 Q N 0.696 120.536 119.800 0.067 0.000 2.262 64 Q HA 0.201 4.541 4.340 0.000 0.000 0.298 64 Q C 1.079 177.056 176.000 -0.038 0.000 1.083 64 Q CA 1.336 57.144 55.803 0.007 0.000 0.962 64 Q CB 0.721 29.504 28.738 0.075 0.000 1.104 64 Q HN 0.537 nan 8.270 nan 0.000 0.376 65 G N 4.243 112.969 108.800 -0.122 0.000 2.981 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.198 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.198 65 G C 0.393 175.221 174.900 -0.121 0.000 1.806 65 G CA -0.006 45.038 45.100 -0.094 0.000 1.374 65 G HN 0.619 nan 8.290 nan 0.000 0.555 66 R N 0.574 121.013 120.500 -0.102 0.000 2.480 66 R HA 0.650 4.990 4.340 0.000 0.000 0.277 66 R C -0.040 176.175 176.300 -0.142 0.000 1.008 66 R CA 0.390 56.430 56.100 -0.101 0.000 1.090 66 R CB 0.673 30.939 30.300 -0.056 0.000 1.234 66 R HN 0.833 nan 8.270 nan 0.000 0.549 67 V N 0.380 120.155 119.914 -0.231 0.000 2.808 67 V HA 0.510 4.630 4.120 0.000 0.000 0.308 67 V C -1.506 174.313 176.094 -0.457 0.000 1.099 67 V CA -0.261 61.871 62.300 -0.281 0.000 0.920 67 V CB 2.638 34.331 31.823 -0.217 0.000 1.014 67 V HN 0.358 nan 8.190 nan 0.000 0.425 68 T N 7.662 122.053 114.554 -0.272 0.000 2.991 68 T HA 0.581 4.931 4.350 0.000 0.000 0.303 68 T C -0.818 173.909 174.700 0.045 0.000 1.015 68 T CA -0.170 61.844 62.100 -0.144 0.000 1.007 68 T CB 1.232 70.039 68.868 -0.102 0.000 1.034 68 T HN 0.546 nan 8.240 nan 0.000 0.446 69 I N 3.706 124.455 120.570 0.298 0.000 2.378 69 I HA 0.543 4.713 4.170 0.000 0.000 0.291 69 I C 0.645 176.910 176.117 0.247 0.000 0.992 69 I CA -0.600 60.853 61.300 0.255 0.000 1.154 69 I CB 1.753 39.959 38.000 0.343 0.000 1.315 69 I HN 0.723 nan 8.210 nan 0.000 0.448 70 T N 2.418 117.128 114.554 0.261 0.000 2.864 70 T HA 0.929 5.279 4.350 0.000 0.000 0.289 70 T C -0.706 174.206 174.700 0.354 0.000 1.082 70 T CA -0.958 61.302 62.100 0.267 0.000 1.009 70 T CB 2.376 71.368 68.868 0.207 0.000 1.234 70 T HN 0.711 nan 8.240 nan 0.000 0.526 71 A N 0.335 123.349 122.820 0.322 0.000 2.549 71 A HA 0.695 5.015 4.320 0.000 0.000 0.297 71 A C -1.729 176.038 177.584 0.306 0.000 1.061 71 A CA -0.772 51.453 52.037 0.314 0.000 0.690 71 A CB 1.833 21.024 19.000 0.318 0.000 1.287 71 A HN 0.909 nan 8.150 nan 0.000 0.402 72 D N 1.095 121.633 120.400 0.230 0.000 2.464 72 D HA 0.416 5.056 4.640 0.000 0.000 0.243 72 D C 0.863 177.157 176.300 -0.011 0.000 1.104 72 D CA -0.363 53.723 54.000 0.143 0.000 0.883 72 D CB 0.785 41.682 40.800 0.161 0.000 1.050 72 D HN 0.453 nan 8.370 nan 0.000 0.524 73 K N 0.691 121.174 120.400 0.140 0.000 2.044 73 K HA -0.164 4.156 4.320 0.000 0.000 0.210 73 K C 1.808 178.354 176.600 -0.091 0.000 1.049 73 K CA 1.307 57.681 56.287 0.144 0.000 0.927 73 K CB -0.058 32.589 32.500 0.245 0.000 0.713 73 K HN 0.241 nan 8.250 nan 0.000 0.443 74 S N 0.459 116.134 115.700 -0.041 0.000 2.374 74 S HA -0.139 4.331 4.470 0.000 0.000 0.227 74 S C 1.958 176.479 174.600 -0.130 0.000 1.037 74 S CA 1.960 60.125 58.200 -0.058 0.000 1.024 74 S CB -0.377 62.811 63.200 -0.020 0.000 0.861 74 S HN 0.602 nan 8.310 nan 0.000 0.456 75 T N -1.586 112.854 114.554 -0.190 0.000 3.105 75 T HA 0.316 4.666 4.350 0.000 0.000 0.253 75 T C 0.425 174.872 174.700 -0.421 0.000 1.047 75 T CA 0.311 62.276 62.100 -0.224 0.000 0.944 75 T CB -0.028 68.757 68.868 -0.137 0.000 1.016 75 T HN 0.096 nan 8.240 nan 0.000 0.544 76 S N 0.832 116.077 115.700 -0.759 0.000 3.631 76 S HA -0.137 4.333 4.470 0.000 0.000 0.366 76 S C 0.134 174.031 174.600 -1.172 0.000 0.993 76 S CA 0.693 57.972 58.200 -1.534 0.000 1.167 76 S CB -2.243 60.480 63.200 -0.794 0.000 0.909 76 S HN 0.798 nan 8.310 nan 0.000 0.478 77 T N 1.244 115.285 114.554 -0.855 0.000 2.841 77 T HA 0.612 4.962 4.350 0.000 0.000 0.283 77 T C 0.178 174.582 174.700 -0.493 0.000 1.000 77 T CA -0.604 61.149 62.100 -0.579 0.000 0.977 77 T CB 1.821 70.375 68.868 -0.523 0.000 0.979 77 T HN 0.142 nan 8.240 nan 0.000 0.446 78 V N 3.083 122.710 119.914 -0.479 0.000 2.667 78 V HA 0.631 4.751 4.120 0.000 0.000 0.308 78 V C -1.258 174.686 176.094 -0.250 0.000 1.048 78 V CA -0.940 61.217 62.300 -0.238 0.000 0.928 78 V CB 1.156 32.872 31.823 -0.178 0.000 1.004 78 V HN 0.816 nan 8.190 nan 0.000 0.444 79 Y N 2.883 123.347 120.300 0.272 0.000 2.536 79 Y HA 0.729 5.279 4.550 0.000 0.000 0.347 79 Y C -0.425 175.393 175.900 -0.136 0.000 1.000 79 Y CA -1.119 57.046 58.100 0.107 0.000 1.051 79 Y CB 1.941 40.402 38.460 0.001 0.000 1.259 79 Y HN 0.389 nan 8.280 nan 0.000 0.468 80 L N 2.797 123.775 121.223 -0.409 0.000 2.406 80 L HA 0.537 4.877 4.340 0.000 0.000 0.272 80 L C -1.133 175.456 176.870 -0.468 0.000 0.980 80 L CA -0.415 53.944 54.840 -0.802 0.000 0.831 80 L CB 1.691 42.590 42.059 -1.933 0.000 1.253 80 L HN 0.961 nan 8.230 nan 0.000 0.406 81 E N 4.909 124.920 120.200 -0.314 0.000 2.244 81 E HA 0.833 5.183 4.350 0.000 0.000 0.266 81 E C -1.811 174.643 176.600 -0.243 0.000 0.914 81 E CA -0.598 55.653 56.400 -0.248 0.000 0.794 81 E CB 2.204 31.800 29.700 -0.173 0.000 1.210 81 E HN 0.663 nan 8.360 nan 0.000 0.414 82 L N 2.471 123.685 121.223 -0.015 0.000 2.672 82 L HA 0.531 4.871 4.340 0.000 0.000 0.256 82 L C -0.998 175.882 176.870 0.018 0.000 0.946 82 L CA -0.995 53.846 54.840 0.002 0.000 0.889 82 L CB 1.907 43.964 42.059 -0.003 0.000 1.441 82 L HN 0.625 nan 8.230 nan 0.000 0.418 83 R N -0.374 120.147 120.500 0.035 0.000 2.836 83 R HA 0.457 4.797 4.340 0.000 0.000 0.269 83 R C 0.522 176.856 176.300 0.056 0.000 1.010 83 R CA -0.282 55.841 56.100 0.038 0.000 0.930 83 R CB 1.426 31.745 30.300 0.032 0.000 1.218 83 R HN 0.670 nan 8.270 nan 0.000 0.473 84 S N -0.496 115.237 115.700 0.054 0.000 2.440 84 S HA -0.201 4.269 4.470 0.000 0.000 0.240 84 S C 0.899 175.544 174.600 0.076 0.000 1.014 84 S CA 1.698 59.940 58.200 0.070 0.000 0.980 84 S CB -0.285 62.950 63.200 0.059 0.000 0.775 84 S HN 0.606 nan 8.310 nan 0.000 0.499 85 D N 1.805 122.244 120.400 0.064 0.000 2.264 85 D HA -0.004 4.636 4.640 0.000 0.000 0.208 85 D C 1.114 177.466 176.300 0.086 0.000 0.966 85 D CA 0.784 54.823 54.000 0.065 0.000 0.864 85 D CB -0.351 40.478 40.800 0.050 0.000 0.933 85 D HN 0.424 nan 8.370 nan 0.000 0.499 86 D N -0.326 120.138 120.400 0.107 0.000 2.363 86 D HA -0.032 4.608 4.640 0.000 0.000 0.226 86 D C 0.134 176.562 176.300 0.214 0.000 1.020 86 D CA 0.363 54.465 54.000 0.170 0.000 0.892 86 D CB -0.096 40.796 40.800 0.155 0.000 0.900 86 D HN 0.050 nan 8.370 nan 0.000 0.531 87 T N 1.461 116.105 114.554 0.150 0.000 2.831 87 T HA 0.386 4.736 4.350 0.000 0.000 0.291 87 T C 0.257 175.021 174.700 0.107 0.000 0.981 87 T CA 0.203 62.392 62.100 0.148 0.000 1.174 87 T CB 0.595 69.540 68.868 0.128 0.000 0.929 87 T HN 0.204 nan 8.240 nan 0.000 0.532 88 A N 3.300 126.185 122.820 0.108 0.000 2.402 88 A HA 0.540 4.860 4.320 0.000 0.000 0.295 88 A C -1.340 176.196 177.584 -0.081 0.000 1.001 88 A CA -0.808 51.200 52.037 -0.048 0.000 0.592 88 A CB 0.603 19.469 19.000 -0.223 0.000 1.404 88 A HN 0.546 nan 8.150 nan 0.000 0.493 89 V N 0.989 120.777 119.914 -0.211 0.000 2.407 89 V HA 0.433 4.553 4.120 0.000 0.000 0.278 89 V C -1.115 174.708 176.094 -0.451 0.000 1.037 89 V CA -0.006 62.126 62.300 -0.280 0.000 0.900 89 V CB 0.653 32.223 31.823 -0.422 0.000 0.983 89 V HN 0.639 nan 8.190 nan 0.000 0.459 90 Y N 4.775 124.977 120.300 -0.164 0.000 2.367 90 Y HA 0.524 5.074 4.550 0.000 0.000 0.342 90 Y C -0.083 175.869 175.900 0.086 0.000 0.979 90 Y CA -0.342 57.796 58.100 0.063 0.000 1.161 90 Y CB 0.879 39.434 38.460 0.157 0.000 1.155 90 Y HN 0.493 nan 8.280 nan 0.000 0.503 91 F N 2.282 122.462 119.950 0.384 0.000 2.399 91 F HA 0.423 4.950 4.527 0.000 0.000 0.334 91 F C 0.254 176.059 175.800 0.009 0.000 1.097 91 F CA -0.988 57.176 58.000 0.273 0.000 1.076 91 F CB 0.938 40.171 39.000 0.388 0.000 1.162 91 F HN 0.393 nan 8.300 nan 0.000 0.495 92 c N 3.559 122.114 118.600 -0.075 0.000 2.319 92 c HA 0.940 5.510 4.570 0.000 0.000 0.335 92 c C -0.216 173.612 174.090 -0.437 0.000 1.274 92 c CA -0.193 55.701 56.329 -0.725 0.000 1.806 92 c CB -0.830 41.212 42.510 -0.780 0.000 2.329 92 c HN 0.947 nan 8.230 nan 0.000 0.524 93 A N 4.071 126.543 122.820 -0.580 0.000 2.566 93 A HA 1.021 5.341 4.320 0.000 0.000 0.292 93 A C -0.335 177.040 177.584 -0.349 0.000 1.112 93 A CA 0.067 51.694 52.037 -0.683 0.000 0.707 93 A CB 1.552 19.734 19.000 -1.363 0.000 1.302 93 A HN 1.808 nan 8.150 nan 0.000 0.409 94 G N -1.471 107.157 108.800 -0.286 0.000 2.649 94 G HA2 0.711 4.671 3.960 0.000 0.000 0.290 94 G HA3 0.711 4.671 3.960 0.000 0.000 0.290 94 G C -1.888 172.970 174.900 -0.069 0.000 1.426 94 G CA -0.043 44.911 45.100 -0.243 0.000 0.794 94 G HN 1.874 nan 8.290 nan 0.000 0.483 95 V N -0.318 119.566 119.914 -0.051 0.000 3.000 95 V HA 0.570 4.690 4.120 0.000 0.000 0.300 95 V C -1.651 174.373 176.094 -0.117 0.000 1.251 95 V CA -1.003 61.326 62.300 0.049 0.000 0.972 95 V CB 1.818 33.606 31.823 -0.058 0.000 1.065 95 V HN 1.007 nan 8.190 nan 0.000 0.431 96 Y N 4.230 124.325 120.300 -0.342 0.000 2.526 96 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 96 Y C 1.227 176.855 175.900 -0.452 0.000 1.156 96 Y CA 0.492 58.107 58.100 -0.808 0.000 1.419 96 Y CB 1.103 39.253 38.460 -0.516 0.000 1.250 96 Y HN 0.748 nan 8.280 nan 0.000 0.540 97 E N 4.025 123.655 120.200 -0.951 0.000 2.498 97 E HA 0.266 4.616 4.350 0.000 0.000 0.203 97 E C 0.952 177.123 176.600 -0.715 0.000 1.013 97 E CA 0.630 56.651 56.400 -0.632 0.000 0.927 97 E CB 0.422 29.851 29.700 -0.451 0.000 1.012 97 E HN 0.989 nan 8.360 nan 0.000 0.482 98 G N 1.829 109.799 108.800 -1.383 0.000 2.384 98 G HA2 -0.201 3.759 3.960 0.000 0.000 0.204 98 G HA3 -0.201 3.759 3.960 0.000 0.000 0.204 98 G C -0.529 174.016 174.900 -0.592 0.000 1.237 98 G CA -0.582 44.006 45.100 -0.854 0.000 1.060 98 G HN 0.107 nan 8.290 nan 0.000 0.514 99 E N 0.371 120.442 120.200 -0.215 0.000 2.304 99 E HA 0.320 4.670 4.350 0.000 0.000 0.212 99 E C 0.083 176.620 176.600 -0.104 0.000 1.185 99 E CA -0.075 56.269 56.400 -0.094 0.000 1.326 99 E CB -0.020 29.674 29.700 -0.010 0.000 1.283 99 E HN 0.334 nan 8.360 nan 0.000 0.440 100 L N 1.410 122.679 121.223 0.077 0.000 2.264 100 L HA 0.241 4.581 4.340 0.000 0.000 0.287 100 L C 1.168 178.109 176.870 0.118 0.000 1.039 100 L CA -0.449 54.387 54.840 -0.007 0.000 0.829 100 L CB 0.941 42.905 42.059 -0.157 0.000 1.211 100 L HN -0.040 nan 8.230 nan 0.000 0.427 101 K N 1.838 122.223 120.400 -0.025 0.000 2.067 101 K HA 0.081 4.402 4.320 0.000 0.000 0.203 101 K C 0.588 177.091 176.600 -0.162 0.000 1.048 101 K CA 1.134 57.355 56.287 -0.110 0.000 0.954 101 K CB 0.335 32.668 32.500 -0.278 0.000 0.737 101 K HN 0.417 nan 8.250 nan 0.000 0.444 102 H N -1.044 118.061 119.070 0.059 0.000 2.458 102 H HA 0.213 4.769 4.556 0.000 0.000 0.330 102 H C -0.854 174.396 175.328 -0.131 0.000 1.111 102 H CA -0.468 55.623 56.048 0.071 0.000 1.245 102 H CB 0.618 30.401 29.762 0.036 0.000 1.456 102 H HN 0.112 nan 8.280 nan 0.000 0.488 103 W N 0.474 121.835 121.300 0.103 0.000 2.936 103 W HA 0.484 5.144 4.660 0.000 0.000 0.338 103 W C 0.520 177.085 176.519 0.076 0.000 1.121 103 W CA -0.749 56.625 57.345 0.047 0.000 1.209 103 W CB 1.446 30.880 29.460 -0.043 0.000 1.420 103 W HN 0.695 nan 8.180 nan 0.000 0.516 104 G N 0.879 109.857 108.800 0.297 0.000 2.557 104 G HA2 0.284 4.244 3.960 0.000 0.000 0.292 104 G HA3 0.284 4.244 3.960 0.000 0.000 0.292 104 G C 0.579 175.687 174.900 0.346 0.000 1.237 104 G CA -0.411 44.829 45.100 0.233 0.000 0.978 104 G HN 0.512 nan 8.290 nan 0.000 0.498 105 Q N -0.454 119.498 119.800 0.253 0.000 2.378 105 Q HA 0.242 4.582 4.340 0.000 0.000 0.205 105 Q C 0.859 177.048 176.000 0.315 0.000 0.954 105 Q CA 1.084 57.043 55.803 0.260 0.000 0.901 105 Q CB -0.184 28.642 28.738 0.146 0.000 0.981 105 Q HN 1.762 nan 8.270 nan 0.000 0.483 106 G N -0.045 108.904 108.800 0.248 0.000 2.619 106 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 106 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 106 G C -1.000 173.883 174.900 -0.029 0.000 1.256 106 G CA -0.318 44.741 45.100 -0.069 0.000 0.826 106 G HN 0.198 nan 8.290 nan 0.000 0.619 107 T N 0.963 115.495 114.554 -0.037 0.000 2.879 107 T HA 0.535 4.886 4.350 0.000 0.000 0.290 107 T C -0.324 174.405 174.700 0.048 0.000 0.993 107 T CA -0.441 61.689 62.100 0.050 0.000 0.975 107 T CB 1.648 70.598 68.868 0.138 0.000 0.981 107 T HN 1.116 nan 8.240 nan 0.000 0.439 108 L N 4.944 126.177 121.223 0.017 0.000 2.305 108 L HA 0.702 5.042 4.340 0.000 0.000 0.281 108 L C -0.963 175.943 176.870 0.060 0.000 1.085 108 L CA -0.125 54.730 54.840 0.025 0.000 0.813 108 L CB 0.805 42.849 42.059 -0.025 0.000 1.157 108 L HN 0.449 nan 8.230 nan 0.000 0.436 109 V N 4.472 124.462 119.914 0.128 0.000 2.409 109 V HA 0.414 4.534 4.120 0.000 0.000 0.290 109 V C -0.181 175.983 176.094 0.116 0.000 1.017 109 V CA -0.497 61.864 62.300 0.101 0.000 0.841 109 V CB 1.631 33.503 31.823 0.081 0.000 1.003 109 V HN 0.869 nan 8.190 nan 0.000 0.426 110 T N 4.423 119.024 114.554 0.077 0.000 2.795 110 T HA 0.526 4.876 4.350 0.000 0.000 0.282 110 T C -0.154 174.633 174.700 0.145 0.000 0.980 110 T CA -0.386 61.781 62.100 0.111 0.000 1.012 110 T CB 1.669 70.575 68.868 0.064 0.000 0.936 110 T HN 0.302 nan 8.240 nan 0.000 0.457 111 V N 3.386 123.394 119.914 0.157 0.000 2.311 111 V HA 0.722 4.842 4.120 0.000 0.000 0.275 111 V C 0.086 176.276 176.094 0.160 0.000 1.022 111 V CA -0.347 62.032 62.300 0.132 0.000 0.830 111 V CB 0.771 32.653 31.823 0.098 0.000 1.012 111 V HN 0.975 nan 8.190 nan 0.000 0.452 112 S N 2.970 118.772 115.700 0.171 0.000 2.565 112 S HA 0.344 4.814 4.470 0.000 0.000 0.274 112 S C 0.485 175.120 174.600 0.058 0.000 1.144 112 S CA -0.185 58.096 58.200 0.135 0.000 0.849 112 S CB 2.218 65.584 63.200 0.276 0.000 1.103 112 S HN 0.459 nan 8.310 nan 0.000 0.455 113 S N 1.474 117.156 115.700 -0.030 0.000 2.558 113 S HA 0.362 4.832 4.470 0.000 0.000 0.217 113 S C 0.953 175.471 174.600 -0.138 0.000 0.975 113 S CA 0.401 58.569 58.200 -0.055 0.000 0.912 113 S CB -0.328 62.840 63.200 -0.053 0.000 0.776 113 S HN 1.016 nan 8.310 nan 0.000 0.526 114 A N 1.688 124.319 122.820 -0.316 0.000 2.555 114 A HA 0.333 4.653 4.320 0.000 0.000 0.233 114 A C 0.536 177.900 177.584 -0.366 0.000 1.060 114 A CA 0.145 51.817 52.037 -0.608 0.000 0.759 114 A CB 0.142 18.158 19.000 -1.641 0.000 0.995 114 A HN 0.302 nan 8.150 nan 0.000 0.506 115 S N 0.448 116.013 115.700 -0.225 0.000 2.616 115 S HA 0.418 4.888 4.470 0.000 0.000 0.277 115 S C 0.479 175.171 174.600 0.152 0.000 1.234 115 S CA -0.433 57.762 58.200 -0.008 0.000 1.028 115 S CB 1.011 64.210 63.200 -0.002 0.000 0.988 115 S HN 0.783 nan 8.310 nan 0.000 0.522 116 T N 3.248 117.952 114.554 0.250 0.000 2.928 116 T HA 0.202 4.552 4.350 0.000 0.000 0.305 116 T C 0.046 174.914 174.700 0.279 0.000 1.035 116 T CA 0.305 62.613 62.100 0.347 0.000 1.145 116 T CB 0.021 69.020 68.868 0.219 0.000 0.963 116 T HN 0.487 nan 8.240 nan 0.000 0.545 117 K N 1.646 122.267 120.400 0.367 0.000 2.553 117 K HA 0.521 4.841 4.320 0.000 0.000 0.250 117 K C 0.012 176.793 176.600 0.301 0.000 0.953 117 K CA -0.714 55.735 56.287 0.269 0.000 0.800 117 K CB 1.445 34.068 32.500 0.205 0.000 1.243 117 K HN 0.737 nan 8.250 nan 0.000 0.435 118 G N 3.889 112.824 108.800 0.225 0.000 2.527 118 G HA2 0.329 4.289 3.960 0.000 0.000 0.248 118 G HA3 0.329 4.289 3.960 0.000 0.000 0.248 118 G C -2.373 172.569 174.900 0.071 0.000 1.231 118 G CA -0.932 44.286 45.100 0.196 0.000 0.838 118 G HN 0.459 nan 8.290 nan 0.000 0.570 119 P HA 0.305 nan 4.420 nan 0.000 0.278 119 P C -0.534 176.707 177.300 -0.098 0.000 1.266 119 P CA -0.468 62.622 63.100 -0.018 0.000 0.807 119 P CB 1.583 33.245 31.700 -0.064 0.000 1.094 120 S N -0.315 115.271 115.700 -0.191 0.000 2.475 120 S HA 0.400 4.870 4.470 0.000 0.000 0.298 120 S C -0.267 173.966 174.600 -0.611 0.000 1.119 120 S CA -0.623 57.313 58.200 -0.441 0.000 1.085 120 S CB 0.967 63.798 63.200 -0.616 0.000 1.028 120 S HN 0.191 nan 8.310 nan 0.000 0.489 121 V N 4.515 124.087 119.914 -0.570 0.000 2.311 121 V HA 0.461 4.581 4.120 0.000 0.000 0.275 121 V C -1.119 174.753 176.094 -0.370 0.000 1.022 121 V CA -0.495 61.572 62.300 -0.389 0.000 0.830 121 V CB -0.093 31.612 31.823 -0.197 0.000 1.012 121 V HN 0.684 nan 8.190 nan 0.000 0.452 122 F N 6.558 126.531 119.950 0.038 0.000 2.450 122 F HA 0.618 5.145 4.527 0.000 0.000 0.332 122 F C -1.891 173.944 175.800 0.058 0.000 1.093 122 F CA -3.101 54.925 58.000 0.043 0.000 1.003 122 F CB 1.537 40.562 39.000 0.042 0.000 1.151 122 F HN 0.277 nan 8.300 nan 0.000 0.474 123 P HA 0.169 nan 4.420 nan 0.000 0.278 123 P C -0.914 176.491 177.300 0.175 0.000 1.238 123 P CA -0.287 62.930 63.100 0.195 0.000 0.794 123 P CB 1.576 33.374 31.700 0.162 0.000 0.955 124 L N 2.796 124.124 121.223 0.175 0.000 2.335 124 L HA 0.502 4.842 4.340 0.000 0.000 0.268 124 L C 0.341 177.278 176.870 0.111 0.000 1.037 124 L CA -0.564 54.357 54.840 0.135 0.000 0.895 124 L CB -0.000 42.148 42.059 0.149 0.000 1.266 124 L HN 0.429 nan 8.230 nan 0.000 0.439 125 A N 4.642 127.513 122.820 0.086 0.000 2.324 125 A HA 0.902 5.222 4.320 0.000 0.000 0.330 125 A C -2.076 175.534 177.584 0.043 0.000 1.165 125 A CA -1.136 50.943 52.037 0.069 0.000 0.813 125 A CB 0.286 19.330 19.000 0.072 0.000 1.197 125 A HN 0.520 nan 8.150 nan 0.000 0.484 126 P HA 0.323 nan 4.420 nan 0.000 0.287 126 P C -0.162 177.148 177.300 0.017 0.000 1.282 126 P CA 0.506 63.616 63.100 0.017 0.000 0.804 126 P CB 0.212 31.919 31.700 0.011 0.000 1.323 127 S N -4.491 111.216 115.700 0.012 0.000 2.727 127 S HA 0.140 4.610 4.470 0.000 0.000 0.275 127 S C 0.680 175.285 174.600 0.007 0.000 0.995 127 S CA -0.106 58.100 58.200 0.010 0.000 0.893 127 S CB -0.218 62.987 63.200 0.008 0.000 1.135 127 S HN 0.479 nan 8.310 nan 0.000 0.460 128 S N 0.673 116.376 115.700 0.006 0.000 2.440 128 S HA -0.115 4.355 4.470 0.000 0.000 0.238 128 S C 1.476 176.078 174.600 0.002 0.000 1.010 128 S CA 0.975 59.178 58.200 0.005 0.000 0.972 128 S CB -0.490 62.712 63.200 0.005 0.000 0.774 128 S HN 0.600 nan 8.310 nan 0.000 0.501 129 K N 1.903 122.305 120.400 0.002 0.000 2.148 129 K HA 0.056 4.376 4.320 0.000 0.000 0.204 129 K C 1.761 178.361 176.600 -0.001 0.000 1.050 129 K CA 1.324 57.611 56.287 0.000 0.000 0.942 129 K CB -0.543 31.956 32.500 -0.000 0.000 0.724 129 K HN 0.686 nan 8.250 nan 0.000 0.446 130 S N 0.044 115.744 115.700 -0.000 0.000 2.624 130 S HA 0.106 4.576 4.470 0.000 0.000 0.246 130 S C 0.082 174.680 174.600 -0.004 0.000 1.072 130 S CA -0.776 57.423 58.200 -0.002 0.000 1.045 130 S CB -0.215 62.985 63.200 -0.001 0.000 0.851 130 S HN 0.125 nan 8.310 nan 0.000 0.480 131 T N -0.996 113.556 114.554 -0.003 0.000 2.823 131 T HA 0.615 4.965 4.350 0.000 0.000 0.279 131 T C -0.250 174.447 174.700 -0.005 0.000 0.998 131 T CA -0.643 61.454 62.100 -0.005 0.000 0.994 131 T CB 1.689 70.555 68.868 -0.004 0.000 0.960 131 T HN 0.063 nan 8.240 nan 0.000 0.448 132 S N 2.400 118.096 115.700 -0.006 0.000 2.222 132 S HA 0.601 5.071 4.470 0.000 0.000 0.173 132 S C 1.040 175.637 174.600 -0.005 0.000 1.466 132 S CA 0.374 58.572 58.200 -0.005 0.000 1.184 132 S CB -1.232 61.965 63.200 -0.004 0.000 1.168 132 S HN 1.609 nan 8.310 nan 0.000 0.475 133 G N 2.548 111.346 108.800 -0.004 0.000 2.650 133 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 133 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 133 G C 0.798 175.696 174.900 -0.003 0.000 1.263 133 G CA -0.008 45.090 45.100 -0.003 0.000 0.960 133 G HN 1.152 nan 8.290 nan 0.000 0.548 134 G N 0.136 108.933 108.800 -0.004 0.000 3.088 134 G HA2 0.451 4.411 3.960 0.000 0.000 0.217 134 G HA3 0.451 4.411 3.960 0.000 0.000 0.217 134 G C 0.466 175.360 174.900 -0.011 0.000 1.159 134 G CA 1.589 46.686 45.100 -0.004 0.000 0.760 134 G HN 0.980 nan 8.290 nan 0.000 0.550 135 T N 1.052 115.596 114.554 -0.017 0.000 2.779 135 T HA 0.663 5.013 4.350 0.000 0.000 0.280 135 T C -0.141 174.537 174.700 -0.038 0.000 0.987 135 T CA -0.172 61.909 62.100 -0.031 0.000 0.966 135 T CB 1.792 70.643 68.868 -0.029 0.000 0.933 135 T HN 0.268 nan 8.240 nan 0.000 0.442 136 A N 2.395 125.179 122.820 -0.060 0.000 2.337 136 A HA 0.944 5.264 4.320 0.000 0.000 0.331 136 A C -0.419 177.099 177.584 -0.110 0.000 1.137 136 A CA -0.897 51.100 52.037 -0.067 0.000 0.807 136 A CB 1.143 20.106 19.000 -0.060 0.000 1.250 136 A HN 1.000 nan 8.150 nan 0.000 0.468 137 A N 1.092 123.857 122.820 -0.092 0.000 2.355 137 A HA 0.782 5.102 4.320 0.000 0.000 0.317 137 A C -0.835 176.684 177.584 -0.109 0.000 1.094 137 A CA -0.374 51.596 52.037 -0.110 0.000 0.764 137 A CB 0.659 19.630 19.000 -0.048 0.000 1.230 137 A HN 0.829 nan 8.150 nan 0.000 0.448 138 L N 1.165 122.281 121.223 -0.177 0.000 2.327 138 L HA 0.942 5.282 4.340 0.000 0.000 0.258 138 L C 0.461 177.298 176.870 -0.055 0.000 1.024 138 L CA -0.619 54.156 54.840 -0.108 0.000 0.825 138 L CB 2.694 44.643 42.059 -0.182 0.000 1.386 138 L HN 0.989 nan 8.230 nan 0.000 0.417 139 G N -0.560 108.356 108.800 0.193 0.000 2.495 139 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 139 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 139 G C -2.281 172.901 174.900 0.470 0.000 1.397 139 G CA -0.401 44.948 45.100 0.414 0.000 0.790 139 G HN 0.577 nan 8.290 nan 0.000 0.486 140 c N 0.005 118.862 118.600 0.428 0.000 2.431 140 c HA 0.626 5.196 4.570 0.000 0.000 0.321 140 c C -0.336 173.864 174.090 0.183 0.000 1.202 140 c CA -0.600 55.862 56.329 0.222 0.000 1.398 140 c CB 0.530 43.063 42.510 0.037 0.000 2.047 140 c HN 0.756 nan 8.230 nan 0.000 0.465 141 L N 5.319 126.644 121.223 0.170 0.000 2.261 141 L HA 0.542 4.882 4.340 0.000 0.000 0.289 141 L C -0.348 176.583 176.870 0.102 0.000 1.059 141 L CA 0.311 55.252 54.840 0.169 0.000 0.816 141 L CB 0.794 42.992 42.059 0.231 0.000 1.191 141 L HN 0.528 nan 8.230 nan 0.000 0.431 142 V N 6.193 126.164 119.914 0.095 0.000 2.284 142 V HA 0.333 4.453 4.120 0.000 0.000 0.260 142 V C 0.403 176.589 176.094 0.154 0.000 1.084 142 V CA -0.557 61.772 62.300 0.049 0.000 0.894 142 V CB 0.256 32.096 31.823 0.028 0.000 1.119 142 V HN 0.697 nan 8.190 nan 0.000 0.484 143 K N 2.774 123.221 120.400 0.079 0.000 2.123 143 K HA 0.330 4.650 4.320 0.000 0.000 0.259 143 K C -0.430 176.235 176.600 0.107 0.000 0.960 143 K CA -0.577 55.785 56.287 0.124 0.000 0.872 143 K CB 0.817 33.428 32.500 0.187 0.000 1.079 143 K HN 0.664 nan 8.250 nan 0.000 0.440 144 D N 2.359 122.799 120.400 0.065 0.000 3.082 144 D HA -0.237 4.403 4.640 0.000 0.000 0.234 144 D C -1.041 175.308 176.300 0.082 0.000 1.159 144 D CA 1.206 55.223 54.000 0.029 0.000 0.875 144 D CB -1.327 39.506 40.800 0.054 0.000 0.946 144 D HN 0.473 nan 8.370 nan 0.000 0.411 145 Y N -1.171 119.151 120.300 0.036 0.000 2.602 145 Y HA 0.824 5.374 4.550 0.000 0.000 0.342 145 Y C -1.124 174.911 175.900 0.225 0.000 1.029 145 Y CA -1.913 56.165 58.100 -0.038 0.000 1.080 145 Y CB 1.625 39.817 38.460 -0.447 0.000 1.284 145 Y HN 0.014 nan 8.280 nan 0.000 0.485 146 F N 3.162 123.308 119.950 0.326 0.000 2.639 146 F HA 0.631 5.158 4.527 0.000 0.000 0.320 146 F C -3.105 172.961 175.800 0.443 0.000 1.128 146 F CA -1.756 56.476 58.000 0.388 0.000 1.037 146 F CB 2.302 41.437 39.000 0.224 0.000 1.288 146 F HN 0.476 nan 8.300 nan 0.000 0.463 147 P HA 0.278 nan 4.420 nan 0.000 0.336 147 P C -0.940 176.274 177.300 -0.143 0.000 1.288 147 P CA -0.230 62.382 63.100 -0.813 0.000 0.766 147 P CB 1.349 32.504 31.700 -0.909 0.000 1.461 148 E N 0.056 119.996 120.200 -0.434 0.000 2.391 148 E HA 0.253 4.603 4.350 0.000 0.000 0.255 148 E C -1.795 174.736 176.600 -0.114 0.000 1.187 148 E CA -0.981 55.277 56.400 -0.236 0.000 0.941 148 E CB -0.175 29.273 29.700 -0.419 0.000 1.010 148 E HN 0.435 nan 8.360 nan 0.000 0.458 149 P HA 0.388 nan 4.420 nan 0.000 0.291 149 P C -1.037 176.216 177.300 -0.078 0.000 1.304 149 P CA -0.635 62.426 63.100 -0.065 0.000 0.929 149 P CB 1.618 33.279 31.700 -0.064 0.000 1.317 150 V N 0.200 120.024 119.914 -0.151 0.000 2.656 150 V HA 0.514 4.634 4.120 0.000 0.000 0.307 150 V C 0.162 176.187 176.094 -0.115 0.000 1.051 150 V CA -0.346 61.816 62.300 -0.230 0.000 0.893 150 V CB 2.010 33.518 31.823 -0.526 0.000 0.999 150 V HN 0.852 nan 8.190 nan 0.000 0.426 151 T N 1.686 116.180 114.554 -0.099 0.000 2.856 151 T HA 0.863 5.213 4.350 0.000 0.000 0.283 151 T C -0.926 173.727 174.700 -0.078 0.000 1.008 151 T CA -0.707 61.355 62.100 -0.063 0.000 0.997 151 T CB 1.785 70.622 68.868 -0.051 0.000 0.992 151 T HN 0.377 nan 8.240 nan 0.000 0.454 152 V N 2.549 122.431 119.914 -0.054 0.000 2.709 152 V HA 0.814 4.934 4.120 0.000 0.000 0.308 152 V C -0.032 176.019 176.094 -0.072 0.000 1.062 152 V CA -0.774 61.464 62.300 -0.103 0.000 0.901 152 V CB 1.817 33.598 31.823 -0.070 0.000 1.003 152 V HN 1.322 nan 8.190 nan 0.000 0.425 153 S N 2.280 117.883 115.700 -0.162 0.000 2.667 153 S HA 0.851 5.321 4.470 0.000 0.000 0.292 153 S C -1.871 172.612 174.600 -0.196 0.000 1.126 153 S CA -0.786 57.386 58.200 -0.047 0.000 0.881 153 S CB 2.050 65.237 63.200 -0.022 0.000 1.132 153 S HN 0.537 nan 8.310 nan 0.000 0.492 154 W N 0.652 121.965 121.300 0.021 0.000 2.785 154 W HA 0.558 5.218 4.660 0.000 0.000 0.333 154 W C -0.339 176.206 176.519 0.043 0.000 1.062 154 W CA -0.216 57.155 57.345 0.044 0.000 1.233 154 W CB 0.979 30.474 29.460 0.059 0.000 1.413 154 W HN 0.839 nan 8.180 nan 0.000 0.489 155 N N 1.916 120.754 118.700 0.230 0.000 2.705 155 N HA -0.235 4.505 4.740 0.000 0.000 0.255 155 N C 0.281 175.838 175.510 0.078 0.000 1.008 155 N CA 1.581 54.714 53.050 0.139 0.000 0.742 155 N CB -1.589 36.993 38.487 0.159 0.000 0.906 155 N HN 0.543 nan 8.380 nan 0.000 0.541 156 S N -2.514 113.207 115.700 0.035 0.000 3.402 156 S HA -0.191 4.279 4.470 0.000 0.000 0.329 156 S C 1.369 175.987 174.600 0.030 0.000 1.194 156 S CA 1.990 60.199 58.200 0.014 0.000 0.951 156 S CB -1.471 61.733 63.200 0.007 0.000 0.975 156 S HN 1.677 nan 8.310 nan 0.000 0.574 157 G N -0.747 108.090 108.800 0.062 0.000 2.175 157 G HA2 -0.112 3.848 3.960 0.000 0.000 0.244 157 G HA3 -0.112 3.848 3.960 0.000 0.000 0.244 157 G C 0.784 175.724 174.900 0.067 0.000 0.982 157 G CA 0.862 46.002 45.100 0.066 0.000 0.641 157 G HN 1.587 nan 8.290 nan 0.000 0.527 158 A N -0.931 121.931 122.820 0.071 0.000 2.014 158 A HA 0.556 4.876 4.320 0.000 0.000 0.218 158 A C 1.202 178.829 177.584 0.071 0.000 1.163 158 A CA 1.632 53.704 52.037 0.058 0.000 0.652 158 A CB 0.062 19.090 19.000 0.048 0.000 0.808 158 A HN 1.289 nan 8.150 nan 0.000 0.449 159 L N 0.978 122.270 121.223 0.115 0.000 2.265 159 L HA 0.486 4.826 4.340 0.000 0.000 0.289 159 L C 0.885 177.812 176.870 0.096 0.000 1.033 159 L CA 0.979 55.889 54.840 0.117 0.000 0.814 159 L CB 1.338 43.513 42.059 0.194 0.000 1.203 159 L HN 0.290 nan 8.230 nan 0.000 0.423 160 T N -1.326 113.246 114.554 0.030 0.000 3.010 160 T HA 0.231 4.581 4.350 0.000 0.000 0.253 160 T C 0.698 175.355 174.700 -0.072 0.000 0.939 160 T CA 0.043 62.142 62.100 -0.002 0.000 0.910 160 T CB -0.098 68.773 68.868 0.005 0.000 1.226 160 T HN 0.419 nan 8.240 nan 0.000 0.508 161 S N 1.240 116.897 115.700 -0.072 0.000 2.528 161 S HA 0.506 4.976 4.470 0.000 0.000 0.277 161 S C 1.429 175.926 174.600 -0.171 0.000 1.297 161 S CA 0.377 58.513 58.200 -0.107 0.000 1.052 161 S CB 0.474 63.635 63.200 -0.065 0.000 0.917 161 S HN 1.126 nan 8.310 nan 0.000 0.492 162 G N 1.858 110.517 108.800 -0.236 0.000 2.148 162 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 162 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 162 G C 0.009 174.649 174.900 -0.433 0.000 0.981 162 G CA -0.020 44.905 45.100 -0.292 0.000 0.670 162 G HN 0.679 nan 8.290 nan 0.000 0.528 163 V N 2.517 122.153 119.914 -0.462 0.000 2.383 163 V HA 0.543 4.663 4.120 0.000 0.000 0.275 163 V C -0.080 175.710 176.094 -0.505 0.000 1.036 163 V CA -0.714 61.335 62.300 -0.419 0.000 0.889 163 V CB 1.378 33.071 31.823 -0.216 0.000 0.985 163 V HN 0.349 nan 8.190 nan 0.000 0.459 164 H N 2.530 121.520 119.070 -0.134 0.000 2.800 164 H HA 0.391 4.947 4.556 0.000 0.000 0.322 164 H C -0.442 174.754 175.328 -0.220 0.000 0.979 164 H CA -0.431 55.465 56.048 -0.253 0.000 1.277 164 H CB 1.953 31.484 29.762 -0.385 0.000 1.484 164 H HN 0.493 nan 8.280 nan 0.000 0.512 165 T N 5.381 119.893 114.554 -0.070 0.000 2.801 165 T HA 0.273 4.623 4.350 0.000 0.000 0.306 165 T C 0.373 175.047 174.700 -0.044 0.000 1.020 165 T CA -0.507 61.628 62.100 0.059 0.000 0.948 165 T CB -0.157 68.779 68.868 0.114 0.000 0.962 165 T HN 0.168 nan 8.240 nan 0.000 0.465 166 F N 3.451 123.481 119.950 0.133 0.000 2.444 166 F HA 0.363 4.890 4.527 0.000 0.000 0.331 166 F C -1.606 174.252 175.800 0.097 0.000 1.167 166 F CA -2.223 55.839 58.000 0.102 0.000 1.262 166 F CB -0.216 38.838 39.000 0.091 0.000 1.196 166 F HN 0.319 nan 8.300 nan 0.000 0.583 167 P HA 0.180 nan 4.420 nan 0.000 0.268 167 P C -0.872 176.555 177.300 0.211 0.000 1.205 167 P CA -0.239 62.975 63.100 0.191 0.000 0.771 167 P CB 0.508 32.304 31.700 0.160 0.000 0.858 168 A N 2.609 125.545 122.820 0.193 0.000 2.448 168 A HA 0.435 4.755 4.320 0.000 0.000 0.239 168 A C 0.137 177.845 177.584 0.206 0.000 1.080 168 A CA -0.069 52.105 52.037 0.228 0.000 0.779 168 A CB -0.148 19.005 19.000 0.254 0.000 1.026 168 A HN 0.468 nan 8.150 nan 0.000 0.499 169 V N -0.535 119.489 119.914 0.185 0.000 2.769 169 V HA 0.727 4.847 4.120 0.000 0.000 0.312 169 V C -0.635 175.508 176.094 0.082 0.000 1.061 169 V CA -1.026 61.346 62.300 0.120 0.000 0.931 169 V CB 1.467 33.327 31.823 0.063 0.000 1.010 169 V HN 0.903 nan 8.190 nan 0.000 0.433 170 L N 3.998 125.220 121.223 -0.001 0.000 2.262 170 L HA 0.544 4.884 4.340 0.000 0.000 0.288 170 L C 0.299 177.069 176.870 -0.167 0.000 1.035 170 L CA 0.206 54.910 54.840 -0.225 0.000 0.820 170 L CB 0.918 42.830 42.059 -0.245 0.000 1.204 170 L HN 0.922 nan 8.230 nan 0.000 0.424 171 Q N 1.919 121.606 119.800 -0.188 0.000 2.382 171 Q HA 0.194 4.534 4.340 0.000 0.000 0.229 171 Q C 1.269 177.199 176.000 -0.116 0.000 1.006 171 Q CA 0.341 56.073 55.803 -0.117 0.000 0.916 171 Q CB 0.609 29.288 28.738 -0.097 0.000 1.235 171 Q HN 0.813 nan 8.270 nan 0.000 0.512 172 S N -0.411 115.243 115.700 -0.077 0.000 2.442 172 S HA -0.181 4.289 4.470 0.000 0.000 0.236 172 S C 1.777 176.330 174.600 -0.078 0.000 1.007 172 S CA 1.251 59.411 58.200 -0.068 0.000 0.965 172 S CB -0.376 62.796 63.200 -0.047 0.000 0.773 172 S HN 0.680 nan 8.310 nan 0.000 0.504 173 S N 0.722 116.371 115.700 -0.084 0.000 2.555 173 S HA 0.357 4.827 4.470 0.000 0.000 0.230 173 S C 1.701 176.228 174.600 -0.121 0.000 0.978 173 S CA 0.561 58.709 58.200 -0.086 0.000 0.934 173 S CB -0.795 62.364 63.200 -0.069 0.000 0.766 173 S HN 1.430 nan 8.310 nan 0.000 0.533 174 G N 0.437 109.146 108.800 -0.152 0.000 2.176 174 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 174 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 174 G C -0.103 174.669 174.900 -0.213 0.000 0.979 174 G CA 0.268 45.254 45.100 -0.190 0.000 0.641 174 G HN 0.537 nan 8.290 nan 0.000 0.530 175 L N -0.051 121.054 121.223 -0.196 0.000 2.334 175 L HA 0.671 5.011 4.340 0.000 0.000 0.275 175 L C 0.559 177.226 176.870 -0.339 0.000 1.036 175 L CA -1.441 53.307 54.840 -0.153 0.000 0.807 175 L CB 0.902 42.917 42.059 -0.073 0.000 1.231 175 L HN 0.086 nan 8.230 nan 0.000 0.438 176 Y N 0.425 120.502 120.300 -0.371 0.000 2.316 176 Y HA 0.418 4.968 4.550 0.000 0.000 0.324 176 Y C 0.546 176.052 175.900 -0.656 0.000 1.267 176 Y CA 0.008 57.735 58.100 -0.621 0.000 1.311 176 Y CB 1.753 39.579 38.460 -1.057 0.000 1.267 176 Y HN 0.454 nan 8.280 nan 0.000 0.516 177 S N 2.506 118.129 115.700 -0.129 0.000 2.548 177 S HA 0.714 5.184 4.470 0.000 0.000 0.276 177 S C -1.890 172.834 174.600 0.207 0.000 1.129 177 S CA -0.713 57.523 58.200 0.060 0.000 0.931 177 S CB 0.806 64.034 63.200 0.047 0.000 1.068 177 S HN 0.666 nan 8.310 nan 0.000 0.480 178 L N 3.070 124.470 121.223 0.294 0.000 2.455 178 L HA 0.785 5.125 4.340 0.000 0.000 0.264 178 L C -1.078 175.924 176.870 0.219 0.000 0.968 178 L CA -0.166 54.835 54.840 0.269 0.000 0.827 178 L CB 2.137 44.380 42.059 0.306 0.000 1.317 178 L HN 0.671 nan 8.230 nan 0.000 0.407 179 S N 1.923 117.766 115.700 0.239 0.000 2.568 179 S HA 0.740 5.210 4.470 0.000 0.000 0.302 179 S C -1.006 173.842 174.600 0.414 0.000 1.082 179 S CA -0.577 57.776 58.200 0.256 0.000 1.009 179 S CB 1.842 65.120 63.200 0.129 0.000 1.069 179 S HN 0.619 nan 8.310 nan 0.000 0.500 180 S N 1.547 117.495 115.700 0.413 0.000 2.614 180 S HA 0.701 5.171 4.470 0.000 0.000 0.275 180 S C -0.748 174.187 174.600 0.558 0.000 1.161 180 S CA -0.604 57.897 58.200 0.502 0.000 0.969 180 S CB 0.523 64.000 63.200 0.463 0.000 1.059 180 S HN 0.772 nan 8.310 nan 0.000 0.482 181 V N 2.073 122.230 119.914 0.405 0.000 3.164 181 V HA 1.041 5.161 4.120 0.000 0.000 0.313 181 V C -0.619 175.322 176.094 -0.255 0.000 1.188 181 V CA -0.710 61.674 62.300 0.141 0.000 1.058 181 V CB 1.485 33.431 31.823 0.206 0.000 1.110 181 V HN 0.959 nan 8.190 nan 0.000 0.453 182 V N 0.827 120.468 119.914 -0.455 0.000 2.924 182 V HA 0.710 4.830 4.120 0.000 0.000 0.300 182 V C -0.415 175.430 176.094 -0.416 0.000 1.227 182 V CA 0.520 62.465 62.300 -0.591 0.000 0.954 182 V CB 2.479 33.649 31.823 -1.089 0.000 1.055 182 V HN 1.482 nan 8.190 nan 0.000 0.429 183 T N 3.859 118.233 114.554 -0.299 0.000 2.795 183 T HA 0.837 5.187 4.350 0.000 0.000 0.282 183 T C -0.376 174.173 174.700 -0.252 0.000 0.980 183 T CA -0.259 61.711 62.100 -0.217 0.000 1.012 183 T CB 1.348 70.151 68.868 -0.107 0.000 0.936 183 T HN 1.658 nan 8.240 nan 0.000 0.457 184 V N -0.917 118.845 119.914 -0.253 0.000 3.159 184 V HA 0.766 4.886 4.120 0.000 0.000 0.308 184 V C -3.291 172.739 176.094 -0.107 0.000 1.190 184 V CA -3.363 58.810 62.300 -0.212 0.000 1.037 184 V CB 1.585 33.161 31.823 -0.411 0.000 1.060 184 V HN 0.587 nan 8.190 nan 0.000 0.437 185 P HA 0.219 nan 4.420 nan 0.000 0.264 185 P C 0.758 178.062 177.300 0.007 0.000 1.193 185 P CA 0.430 63.528 63.100 -0.004 0.000 0.763 185 P CB 0.841 32.555 31.700 0.023 0.000 0.810 186 S N 1.152 116.852 115.700 0.001 0.000 2.442 186 S HA -0.103 4.367 4.470 0.000 0.000 0.236 186 S C 1.239 175.857 174.600 0.031 0.000 1.007 186 S CA 1.288 59.494 58.200 0.010 0.000 0.965 186 S CB -0.596 62.606 63.200 0.004 0.000 0.773 186 S HN 0.614 nan 8.310 nan 0.000 0.504 187 S N 0.380 116.099 115.700 0.032 0.000 2.815 187 S HA 0.374 4.845 4.470 0.000 0.000 0.254 187 S C 0.592 175.225 174.600 0.054 0.000 1.197 187 S CA -0.426 57.796 58.200 0.036 0.000 1.216 187 S CB 0.116 63.331 63.200 0.025 0.000 0.871 187 S HN 0.167 nan 8.310 nan 0.000 0.473 188 S N 0.139 115.890 115.700 0.085 0.000 2.661 188 S HA 0.293 4.763 4.470 0.000 0.000 0.275 188 S C 0.796 175.496 174.600 0.168 0.000 1.075 188 S CA -0.430 57.847 58.200 0.129 0.000 1.251 188 S CB -0.057 63.270 63.200 0.212 0.000 1.167 188 S HN 0.495 nan 8.310 nan 0.000 0.648 189 L N 2.050 123.363 121.223 0.149 0.000 2.821 189 L HA 0.170 4.510 4.340 0.000 0.000 0.254 189 L C 1.582 178.508 176.870 0.093 0.000 1.151 189 L CA 0.593 55.523 54.840 0.150 0.000 0.937 189 L CB -0.546 41.573 42.059 0.102 0.000 1.141 189 L HN 0.468 nan 8.230 nan 0.000 0.425 190 G N -1.446 107.395 108.800 0.069 0.000 2.408 190 G HA2 -0.043 3.917 3.960 0.000 0.000 0.190 190 G HA3 -0.043 3.917 3.960 0.000 0.000 0.190 190 G C 1.116 176.026 174.900 0.016 0.000 1.377 190 G CA 0.737 45.860 45.100 0.038 0.000 0.690 190 G HN 0.308 nan 8.290 nan 0.000 1.014 191 T N -0.394 114.167 114.554 0.012 0.000 3.311 191 T HA 0.218 4.568 4.350 0.000 0.000 0.202 191 T C 1.138 175.799 174.700 -0.065 0.000 0.880 191 T CA 0.818 62.908 62.100 -0.016 0.000 2.029 191 T CB -0.544 68.320 68.868 -0.006 0.000 1.693 191 T HN 0.211 nan 8.240 nan 0.000 0.438 192 Q N 2.977 122.708 119.800 -0.116 0.000 2.432 192 Q HA 0.325 4.665 4.340 0.000 0.000 0.264 192 Q C -0.268 175.460 176.000 -0.453 0.000 1.035 192 Q CA 0.142 55.786 55.803 -0.265 0.000 0.908 192 Q CB 0.387 28.934 28.738 -0.318 0.000 1.280 192 Q HN 0.790 nan 8.270 nan 0.000 0.455 193 T N 0.746 115.037 114.554 -0.437 0.000 2.929 193 T HA 0.591 4.941 4.350 0.000 0.000 0.284 193 T C -0.981 173.405 174.700 -0.524 0.000 1.014 193 T CA -0.579 61.308 62.100 -0.355 0.000 1.051 193 T CB 0.580 69.376 68.868 -0.120 0.000 1.028 193 T HN 0.434 nan 8.240 nan 0.000 0.485 194 Y N 0.814 121.194 120.300 0.133 0.000 2.326 194 Y HA 0.623 5.173 4.550 0.000 0.000 0.331 194 Y C -0.142 175.940 175.900 0.304 0.000 0.962 194 Y CA -1.388 56.856 58.100 0.240 0.000 1.167 194 Y CB 1.313 39.902 38.460 0.215 0.000 1.148 194 Y HN 0.575 nan 8.280 nan 0.000 0.463 195 I N 4.029 124.841 120.570 0.404 0.000 2.466 195 I HA 0.361 4.531 4.170 0.000 0.000 0.289 195 I C -0.574 175.468 176.117 -0.125 0.000 1.026 195 I CA -0.938 60.449 61.300 0.145 0.000 1.078 195 I CB 1.300 39.329 38.000 0.049 0.000 1.249 195 I HN 0.689 nan 8.210 nan 0.000 0.429 196 c N 3.099 121.342 118.600 -0.595 0.000 2.330 196 c HA 0.557 5.127 4.570 0.000 0.000 0.344 196 c C -0.116 173.643 174.090 -0.553 0.000 1.273 196 c CA -0.847 54.766 56.329 -1.193 0.000 1.879 196 c CB -0.615 40.915 42.510 -1.634 0.000 2.376 196 c HN 0.768 nan 8.230 nan 0.000 0.534 197 N N 2.339 120.773 118.700 -0.443 0.000 2.485 197 N HA 0.515 5.256 4.740 0.000 0.000 0.243 197 N C -0.796 174.576 175.510 -0.229 0.000 0.987 197 N CA -0.407 52.495 53.050 -0.246 0.000 0.940 197 N CB 1.491 39.883 38.487 -0.157 0.000 1.122 197 N HN 0.649 nan 8.380 nan 0.000 0.509 198 V N 2.209 122.006 119.914 -0.195 0.000 2.427 198 V HA 0.353 4.473 4.120 0.000 0.000 0.286 198 V C -0.037 175.985 176.094 -0.120 0.000 1.034 198 V CA -0.757 61.444 62.300 -0.165 0.000 0.893 198 V CB 1.140 32.862 31.823 -0.167 0.000 0.982 198 V HN 0.738 nan 8.190 nan 0.000 0.452 199 N N 2.045 120.681 118.700 -0.107 0.000 2.352 199 N HA 0.362 5.102 4.740 0.000 0.000 0.291 199 N C -1.126 174.347 175.510 -0.062 0.000 1.040 199 N CA -0.563 52.440 53.050 -0.079 0.000 0.864 199 N CB 1.056 39.498 38.487 -0.075 0.000 1.440 199 N HN 0.909 nan 8.380 nan 0.000 0.483 200 H N 4.209 123.178 119.070 -0.168 0.000 2.541 200 H HA 0.192 4.748 4.556 0.000 0.000 0.246 200 H C 0.238 175.494 175.328 -0.120 0.000 1.341 200 H CA -0.362 55.567 56.048 -0.200 0.000 1.469 200 H CB 0.652 30.268 29.762 -0.243 0.000 1.472 200 H HN 0.622 nan 8.280 nan 0.000 0.503 201 K N 2.084 122.322 120.400 -0.269 0.000 2.074 201 K HA -0.130 4.190 4.320 0.000 0.000 0.209 201 K C -0.961 175.445 176.600 -0.324 0.000 1.048 201 K CA 1.592 57.735 56.287 -0.240 0.000 0.926 201 K CB -0.679 31.726 32.500 -0.158 0.000 0.713 201 K HN 0.450 nan 8.250 nan 0.000 0.444 202 P HA -0.184 nan 4.420 nan 0.000 0.217 202 P C 1.136 178.268 177.300 -0.281 0.000 1.151 202 P CA 1.689 64.562 63.100 -0.378 0.000 0.849 202 P CB 0.049 31.503 31.700 -0.410 0.000 0.787 203 S N -2.959 112.511 115.700 -0.383 0.000 2.554 203 S HA 0.179 4.649 4.470 0.000 0.000 0.226 203 S C 0.801 175.378 174.600 -0.039 0.000 0.980 203 S CA 0.045 58.208 58.200 -0.061 0.000 0.939 203 S CB -1.065 62.246 63.200 0.186 0.000 0.832 203 S HN 0.026 nan 8.310 nan 0.000 0.486 204 N N 0.833 119.474 118.700 -0.100 0.000 2.725 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -1.087 174.406 175.510 -0.028 0.000 1.103 204 N CA 1.224 54.239 53.050 -0.059 0.000 0.707 204 N CB -1.936 36.530 38.487 -0.035 0.000 1.043 204 N HN 0.529 nan 8.380 nan 0.000 0.553 205 T N 1.046 115.594 114.554 -0.009 0.000 2.733 205 T HA 0.319 4.669 4.350 0.000 0.000 0.294 205 T C 0.088 174.779 174.700 -0.015 0.000 0.956 205 T CA -0.407 61.701 62.100 0.013 0.000 0.987 205 T CB 1.444 70.354 68.868 0.071 0.000 0.920 205 T HN 0.207 nan 8.240 nan 0.000 0.470 206 K N 3.313 123.694 120.400 -0.031 0.000 2.502 206 K HA 0.640 4.960 4.320 0.000 0.000 0.254 206 K C -1.570 174.998 176.600 -0.053 0.000 0.947 206 K CA -0.588 55.670 56.287 -0.047 0.000 0.834 206 K CB 1.165 33.638 32.500 -0.045 0.000 1.112 206 K HN 0.359 nan 8.250 nan 0.000 0.427 207 V N 2.942 122.813 119.914 -0.073 0.000 2.789 207 V HA 0.357 4.477 4.120 0.000 0.000 0.311 207 V C -1.150 174.885 176.094 -0.099 0.000 1.073 207 V CA -0.960 61.292 62.300 -0.079 0.000 0.921 207 V CB 2.148 33.917 31.823 -0.090 0.000 1.009 207 V HN 0.763 nan 8.190 nan 0.000 0.426 208 D N 3.076 123.427 120.400 -0.083 0.000 2.425 208 D HA 0.503 5.143 4.640 0.000 0.000 0.240 208 D C -0.538 175.716 176.300 -0.078 0.000 1.080 208 D CA -0.472 53.473 54.000 -0.092 0.000 0.836 208 D CB 2.129 42.892 40.800 -0.061 0.000 1.125 208 D HN 0.427 nan 8.370 nan 0.000 0.525 209 K N 1.783 122.121 120.400 -0.104 0.000 2.450 209 K HA 0.217 4.537 4.320 0.000 0.000 0.257 209 K C -0.639 175.952 176.600 -0.015 0.000 0.953 209 K CA -0.776 55.477 56.287 -0.057 0.000 0.844 209 K CB 1.107 33.566 32.500 -0.068 0.000 1.103 209 K HN 0.069 nan 8.250 nan 0.000 0.429 210 K N 4.388 124.810 120.400 0.037 0.000 2.312 210 K HA 0.254 4.574 4.320 0.000 0.000 0.287 210 K C -1.012 175.671 176.600 0.138 0.000 1.062 210 K CA -0.513 55.830 56.287 0.094 0.000 0.934 210 K CB 0.776 33.319 32.500 0.072 0.000 1.027 210 K HN 0.411 nan 8.250 nan 0.000 0.478 211 V N 4.800 124.850 119.914 0.227 0.000 2.547 211 V HA 0.392 4.512 4.120 0.000 0.000 0.299 211 V C -0.376 175.849 176.094 0.219 0.000 1.040 211 V CA -0.456 61.984 62.300 0.233 0.000 0.913 211 V CB 1.398 33.414 31.823 0.322 0.000 0.992 211 V HN 1.012 nan 8.190 nan 0.000 0.449 212 E N 3.725 124.020 120.200 0.159 0.000 2.416 212 E HA 0.554 4.904 4.350 0.000 0.000 0.280 212 E C -3.115 173.543 176.600 0.096 0.000 1.055 212 E CA -1.816 54.665 56.400 0.134 0.000 0.825 212 E CB 1.224 30.996 29.700 0.119 0.000 1.312 212 E HN 0.365 nan 8.360 nan 0.000 0.452 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.134 63.100 0.057 0.000 0.800 213 P CB 0.000 31.729 31.700 0.048 0.000 0.726