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 1ghl_1_B DATA FIRST_RESID 0 DATA SEQUENCE GKVYGRcELA AAMKRMGLDN YRGYSLGNWV cAAKFESNFN TGATNRNTDG DATA SEQUENCE STDYGILQIN SRWWcNDGRT PGSKNLcHIP cSALLSSDIT ASVNcAKKIV DATA SEQUENCE SDGNGMNAWV AWRKHcKGTD VNVWIRGcRL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.926 174.900 0.043 0.000 0.946 0 G CA 0.000 45.125 45.100 0.042 0.000 0.502 1 K N 0.577 121.008 120.400 0.051 0.000 2.349 1 K HA 0.510 4.830 4.320 0.000 0.000 0.289 1 K C -0.428 176.222 176.600 0.084 0.000 1.064 1 K CA -0.151 56.158 56.287 0.037 0.000 0.947 1 K CB 0.754 33.267 32.500 0.022 0.000 1.007 1 K HN 0.353 nan 8.250 nan 0.000 0.478 2 V N 6.457 126.407 119.914 0.060 0.000 2.407 2 V HA 0.210 4.330 4.120 0.000 0.000 0.278 2 V C -0.445 175.707 176.094 0.096 0.000 1.037 2 V CA -0.734 61.641 62.300 0.125 0.000 0.900 2 V CB 0.229 32.112 31.823 0.100 0.000 0.983 2 V HN 0.639 nan 8.190 nan 0.000 0.459 3 Y N 2.639 122.975 120.300 0.060 0.000 2.359 3 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 3 Y C 1.253 177.073 175.900 -0.134 0.000 1.143 3 Y CA 0.624 58.723 58.100 -0.001 0.000 1.318 3 Y CB 0.964 39.450 38.460 0.043 0.000 1.234 3 Y HN 0.759 nan 8.280 nan 0.000 0.522 4 G N 4.164 112.941 108.800 -0.038 0.000 2.441 4 G HA2 0.053 4.013 3.960 0.000 0.000 0.243 4 G HA3 0.053 4.013 3.960 0.000 0.000 0.243 4 G C 1.030 175.809 174.900 -0.201 0.000 1.281 4 G CA -0.632 44.377 45.100 -0.151 0.000 0.854 4 G HN 0.834 nan 8.290 nan 0.000 0.560 5 R N 1.213 121.445 120.500 -0.446 0.000 2.096 5 R HA -0.097 4.243 4.340 0.000 0.000 0.235 5 R C 1.812 178.061 176.300 -0.085 0.000 1.127 5 R CA 1.946 57.801 56.100 -0.408 0.000 0.968 5 R CB -1.217 28.798 30.300 -0.475 0.000 0.861 5 R HN 0.477 nan 8.270 nan 0.000 0.440 6 c N 1.277 119.845 118.600 -0.052 0.000 2.450 6 c HA 0.053 4.623 4.570 0.000 0.000 0.279 6 c C 2.625 176.733 174.090 0.031 0.000 1.335 6 c CA 0.674 57.007 56.329 0.006 0.000 1.749 6 c CB -0.660 41.850 42.510 0.001 0.000 1.963 6 c HN 0.641 nan 8.230 nan 0.000 0.501 7 E N 0.887 121.113 120.200 0.045 0.000 2.051 7 E HA -0.241 4.109 4.350 0.000 0.000 0.192 7 E C 2.066 178.770 176.600 0.173 0.000 0.991 7 E CA 1.147 57.612 56.400 0.109 0.000 0.799 7 E CB -0.193 29.571 29.700 0.107 0.000 0.748 7 E HN 0.487 nan 8.360 nan 0.000 0.449 8 L N 1.050 122.382 121.223 0.183 0.000 1.989 8 L HA -0.146 4.194 4.340 0.000 0.000 0.211 8 L C 2.374 179.247 176.870 0.005 0.000 1.071 8 L CA 2.374 57.227 54.840 0.023 0.000 0.749 8 L CB -0.796 41.272 42.059 0.016 0.000 0.890 8 L HN 0.205 nan 8.230 nan 0.000 0.431 9 A N -0.762 122.087 122.820 0.048 0.000 1.940 9 A HA -0.124 4.196 4.320 0.000 0.000 0.219 9 A C 2.402 180.007 177.584 0.035 0.000 1.176 9 A CA 1.868 53.940 52.037 0.059 0.000 0.631 9 A CB -1.115 17.936 19.000 0.084 0.000 0.814 9 A HN 0.589 nan 8.150 nan 0.000 0.446 10 A N -0.390 122.451 122.820 0.036 0.000 1.929 10 A HA 0.276 4.596 4.320 0.000 0.000 0.216 10 A C 2.456 180.045 177.584 0.010 0.000 1.176 10 A CA 1.714 53.767 52.037 0.026 0.000 0.628 10 A CB -0.844 18.175 19.000 0.032 0.000 0.816 10 A HN 0.978 nan 8.150 nan 0.000 0.444 11 A N -0.340 122.485 122.820 0.008 0.000 1.930 11 A HA -0.078 4.242 4.320 0.000 0.000 0.217 11 A C 2.225 179.763 177.584 -0.077 0.000 1.175 11 A CA 1.712 53.736 52.037 -0.020 0.000 0.627 11 A CB -0.519 18.470 19.000 -0.018 0.000 0.815 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.890 118.649 119.600 -0.102 0.000 2.175 12 M HA -0.097 4.383 4.480 0.000 0.000 0.264 12 M C 2.237 178.456 176.300 -0.135 0.000 1.063 12 M CA 1.718 56.920 55.300 -0.164 0.000 1.119 12 M CB -0.267 32.230 32.600 -0.171 0.000 1.377 12 M HN 0.434 nan 8.290 nan 0.000 0.415 13 K N 0.824 121.189 120.400 -0.059 0.000 2.026 13 K HA -0.196 4.124 4.320 0.000 0.000 0.208 13 K C 2.183 178.761 176.600 -0.037 0.000 1.048 13 K CA 1.455 57.726 56.287 -0.026 0.000 0.929 13 K CB -0.149 32.357 32.500 0.010 0.000 0.713 13 K HN 0.172 nan 8.250 nan 0.000 0.439 14 R N 0.352 120.831 120.500 -0.036 0.000 2.117 14 R HA -0.110 4.231 4.340 0.000 0.000 0.243 14 R C 1.776 178.041 176.300 -0.057 0.000 1.143 14 R CA 1.813 57.893 56.100 -0.034 0.000 0.968 14 R CB -0.117 30.168 30.300 -0.025 0.000 0.863 14 R HN 0.273 nan 8.270 nan 0.000 0.444 15 M N -0.460 119.082 119.600 -0.097 0.000 2.563 15 M HA 0.146 4.626 4.480 0.000 0.000 0.231 15 M C 0.673 176.872 176.300 -0.169 0.000 1.136 15 M CA 0.723 55.941 55.300 -0.136 0.000 1.026 15 M CB 1.023 33.516 32.600 -0.179 0.000 1.597 15 M HN 0.486 nan 8.290 nan 0.000 0.495 16 G N 0.856 109.584 108.800 -0.120 0.000 2.160 16 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 16 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 16 G C 0.474 175.309 174.900 -0.108 0.000 1.022 16 G CA -0.179 44.879 45.100 -0.070 0.000 0.741 16 G HN 0.501 nan 8.290 nan 0.000 0.508 17 L N -0.279 120.793 121.223 -0.252 0.000 2.492 17 L HA 0.152 4.492 4.340 0.000 0.000 0.223 17 L C 1.254 178.107 176.870 -0.030 0.000 1.132 17 L CA 0.364 54.943 54.840 -0.434 0.000 0.850 17 L CB 0.048 41.508 42.059 -0.998 0.000 0.966 17 L HN 0.272 nan 8.230 nan 0.000 0.454 18 D N 0.705 121.153 120.400 0.079 0.000 2.338 18 D HA 0.003 4.643 4.640 0.000 0.000 0.255 18 D C 0.535 176.966 176.300 0.217 0.000 1.237 18 D CA 0.314 54.431 54.000 0.196 0.000 0.883 18 D CB 0.319 41.194 40.800 0.126 0.000 1.087 18 D HN 0.011 nan 8.370 nan 0.000 0.485 19 N N 2.305 121.182 118.700 0.295 0.000 2.901 19 N HA -0.276 4.464 4.740 0.000 0.000 0.248 19 N C -1.145 174.497 175.510 0.220 0.000 1.044 19 N CA 0.312 53.491 53.050 0.215 0.000 0.847 19 N CB -1.922 36.631 38.487 0.111 0.000 1.127 19 N HN 0.482 nan 8.380 nan 0.000 0.562 20 Y N 2.049 122.499 120.300 0.250 0.000 2.496 20 Y HA 0.207 4.757 4.550 0.000 0.000 0.334 20 Y C 0.792 176.893 175.900 0.336 0.000 1.080 20 Y CA 0.154 58.382 58.100 0.214 0.000 1.355 20 Y CB 0.406 38.929 38.460 0.105 0.000 1.193 20 Y HN 0.098 nan 8.280 nan 0.000 0.523 21 R N 3.690 124.046 120.500 -0.240 0.000 3.627 21 R HA -0.202 4.138 4.340 0.000 0.000 0.281 21 R C 0.927 177.205 176.300 -0.037 0.000 1.140 21 R CA 0.883 56.956 56.100 -0.045 0.000 0.761 21 R CB -2.474 27.926 30.300 0.166 0.000 1.181 21 R HN 1.405 nan 8.270 nan 0.000 0.472 22 G N -1.282 107.477 108.800 -0.068 0.000 2.179 22 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 22 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 22 G C -0.347 174.385 174.900 -0.280 0.000 1.010 22 G CA 0.665 45.665 45.100 -0.167 0.000 0.736 22 G HN 0.431 nan 8.290 nan 0.000 0.513 23 Y N 1.425 121.804 120.300 0.132 0.000 2.328 23 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 23 Y C 1.041 177.061 175.900 0.199 0.000 0.966 23 Y CA -0.413 57.736 58.100 0.081 0.000 1.136 23 Y CB 1.533 39.904 38.460 -0.149 0.000 1.170 23 Y HN 0.371 nan 8.280 nan 0.000 0.470 24 S N 2.468 118.322 115.700 0.256 0.000 2.579 24 S HA 0.027 4.497 4.470 0.000 0.000 0.275 24 S C 1.205 176.008 174.600 0.338 0.000 1.345 24 S CA -0.750 57.602 58.200 0.254 0.000 1.031 24 S CB 0.841 64.146 63.200 0.175 0.000 0.892 24 S HN 0.767 nan 8.310 nan 0.000 0.529 25 L N 3.003 124.434 121.223 0.347 0.000 2.054 25 L HA -0.096 4.244 4.340 0.000 0.000 0.220 25 L C 2.480 179.539 176.870 0.314 0.000 1.081 25 L CA 2.640 57.699 54.840 0.365 0.000 0.780 25 L CB -1.604 40.586 42.059 0.218 0.000 0.893 25 L HN 1.027 nan 8.230 nan 0.000 0.438 26 G N -1.164 107.787 108.800 0.251 0.000 2.475 26 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 26 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 26 G C 1.499 176.550 174.900 0.251 0.000 1.125 26 G CA 0.896 46.158 45.100 0.269 0.000 0.755 26 G HN 0.515 nan 8.290 nan 0.000 0.565 27 N N 0.269 119.076 118.700 0.178 0.000 2.104 27 N HA -0.126 4.614 4.740 0.000 0.000 0.190 27 N C 1.996 177.421 175.510 -0.143 0.000 1.024 27 N CA 1.328 54.423 53.050 0.076 0.000 0.853 27 N CB -0.315 38.125 38.487 -0.079 0.000 1.008 27 N HN 0.626 nan 8.380 nan 0.000 0.424 28 W N 1.098 122.380 121.300 -0.029 0.000 2.381 28 W HA -0.042 4.618 4.660 0.000 0.000 0.301 28 W C 2.372 178.805 176.519 -0.144 0.000 1.205 28 W CA 0.047 57.285 57.345 -0.179 0.000 1.285 28 W CB -0.708 28.659 29.460 -0.156 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.333 119.688 119.914 0.179 0.000 2.343 29 V HA -0.342 3.778 4.120 0.000 0.000 0.247 29 V C 2.164 178.217 176.094 -0.068 0.000 1.051 29 V CA 1.738 64.118 62.300 0.135 0.000 1.036 29 V CB -1.241 30.729 31.823 0.246 0.000 0.654 29 V HN 0.433 nan 8.190 nan 0.000 0.451 30 c N 0.323 118.850 118.600 -0.122 0.000 2.429 30 c HA -0.079 4.491 4.570 0.000 0.000 0.277 30 c C 3.094 177.028 174.090 -0.261 0.000 1.262 30 c CA 0.806 56.882 56.329 -0.422 0.000 1.733 30 c CB -1.210 41.221 42.510 -0.132 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 A N 0.471 123.218 122.820 -0.122 0.000 1.883 31 A HA 0.046 4.367 4.320 0.000 0.000 0.217 31 A C 2.484 179.903 177.584 -0.275 0.000 1.186 31 A CA 2.333 54.271 52.037 -0.166 0.000 0.624 31 A CB -1.272 17.464 19.000 -0.440 0.000 0.822 31 A HN 0.867 nan 8.150 nan 0.000 0.444 32 A N -0.685 121.942 122.820 -0.322 0.000 1.972 32 A HA -0.155 4.165 4.320 0.000 0.000 0.219 32 A C 2.155 179.277 177.584 -0.770 0.000 1.169 32 A CA 1.951 53.749 52.037 -0.397 0.000 0.635 32 A CB -0.382 18.461 19.000 -0.261 0.000 0.810 32 A HN 0.409 nan 8.150 nan 0.000 0.446 33 K N -0.708 119.058 120.400 -1.056 0.000 1.984 33 K HA -0.095 4.225 4.320 0.000 0.000 0.209 33 K C 1.526 177.496 176.600 -1.051 0.000 1.046 33 K CA 1.615 56.997 56.287 -1.508 0.000 0.934 33 K CB -0.449 31.070 32.500 -1.635 0.000 0.717 33 K HN 0.428 nan 8.250 nan 0.000 0.438 34 F N 1.687 121.359 119.950 -0.463 0.000 2.512 34 F HA 0.018 4.545 4.527 0.000 0.000 0.296 34 F C 2.422 178.136 175.800 -0.144 0.000 1.110 34 F CA 0.561 58.409 58.000 -0.252 0.000 1.446 34 F CB 0.007 38.941 39.000 -0.110 0.000 1.092 34 F HN 0.071 nan 8.300 nan 0.000 0.554 35 E N -0.065 120.111 120.200 -0.040 0.000 2.021 35 E HA -0.091 4.259 4.350 0.000 0.000 0.189 35 E C 2.080 178.653 176.600 -0.047 0.000 0.980 35 E CA 1.811 58.213 56.400 0.003 0.000 0.803 35 E CB -0.529 29.175 29.700 0.007 0.000 0.766 35 E HN 0.363 nan 8.360 nan 0.000 0.449 36 S N -0.299 115.319 115.700 -0.136 0.000 2.666 36 S HA 0.092 4.562 4.470 0.000 0.000 0.239 36 S C 0.471 174.983 174.600 -0.147 0.000 1.031 36 S CA 0.159 58.297 58.200 -0.103 0.000 1.015 36 S CB 0.185 63.346 63.200 -0.064 0.000 0.981 36 S HN 0.124 nan 8.310 nan 0.000 0.547 37 N N 1.431 119.945 118.700 -0.310 0.000 2.725 37 N HA -0.252 4.488 4.740 0.000 0.000 0.251 37 N C -0.368 175.053 175.510 -0.149 0.000 1.031 37 N CA 0.816 53.657 53.050 -0.349 0.000 0.720 37 N CB -2.542 35.863 38.487 -0.138 0.000 0.930 37 N HN 0.614 nan 8.380 nan 0.000 0.543 38 F N -4.277 115.626 119.950 -0.078 0.000 2.973 38 F HA -0.318 4.209 4.527 0.000 0.000 0.299 38 F C 0.878 176.704 175.800 0.044 0.000 0.737 38 F CA 0.874 58.862 58.000 -0.020 0.000 1.151 38 F CB -1.983 37.023 39.000 0.010 0.000 1.440 38 F HN 0.453 nan 8.300 nan 0.000 0.367 39 N N 1.076 119.850 118.700 0.123 0.000 2.414 39 N HA 0.274 5.014 4.740 0.000 0.000 0.256 39 N C 1.091 176.662 175.510 0.101 0.000 1.029 39 N CA 0.504 53.624 53.050 0.117 0.000 0.948 39 N CB 1.233 39.761 38.487 0.070 0.000 1.102 39 N HN 0.197 nan 8.380 nan 0.000 0.496 40 T N -0.023 114.614 114.554 0.139 0.000 2.867 40 T HA -0.026 4.324 4.350 0.000 0.000 0.268 40 T C 1.465 176.224 174.700 0.098 0.000 1.057 40 T CA 0.983 63.157 62.100 0.123 0.000 1.136 40 T CB -0.404 68.567 68.868 0.170 0.000 0.874 40 T HN 0.450 nan 8.240 nan 0.000 0.466 41 G N 0.931 109.783 108.800 0.086 0.000 3.383 41 G HA2 0.542 4.502 3.960 0.000 0.000 0.251 41 G HA3 0.542 4.502 3.960 0.000 0.000 0.251 41 G C 0.400 175.333 174.900 0.056 0.000 1.203 41 G CA -0.103 45.044 45.100 0.077 0.000 0.852 41 G HN 0.818 nan 8.290 nan 0.000 0.531 42 A N 0.174 123.020 122.820 0.043 0.000 2.425 42 A HA 0.622 4.942 4.320 0.000 0.000 0.249 42 A C 0.223 177.793 177.584 -0.024 0.000 1.084 42 A CA 0.309 52.353 52.037 0.011 0.000 0.781 42 A CB 0.513 19.515 19.000 0.003 0.000 1.019 42 A HN 0.131 nan 8.150 nan 0.000 0.490 43 T N 2.948 117.463 114.554 -0.065 0.000 2.881 43 T HA 0.404 4.754 4.350 0.000 0.000 0.290 43 T C -0.585 174.029 174.700 -0.144 0.000 1.000 43 T CA -0.652 61.343 62.100 -0.175 0.000 0.978 43 T CB 0.757 69.536 68.868 -0.148 0.000 0.997 43 T HN 0.732 nan 8.240 nan 0.000 0.443 44 N N 3.030 121.625 118.700 -0.176 0.000 2.491 44 N HA 0.227 4.967 4.740 0.000 0.000 0.274 44 N C -0.645 174.800 175.510 -0.109 0.000 1.023 44 N CA -0.724 52.266 53.050 -0.099 0.000 0.902 44 N CB 0.965 39.423 38.487 -0.049 0.000 1.267 44 N HN 0.339 nan 8.380 nan 0.000 0.503 45 R N 2.333 122.787 120.500 -0.076 0.000 2.539 45 R HA 0.273 4.613 4.340 0.000 0.000 0.275 45 R C -0.305 175.980 176.300 -0.025 0.000 1.077 45 R CA -0.033 56.035 56.100 -0.053 0.000 1.097 45 R CB 0.367 30.647 30.300 -0.032 0.000 1.018 45 R HN 0.668 nan 8.270 nan 0.000 0.483 46 N N -1.158 117.535 118.700 -0.013 0.000 2.457 46 N HA 0.160 4.900 4.740 0.000 0.000 0.290 46 N C 0.996 176.507 175.510 0.002 0.000 1.232 46 N CA -0.466 52.585 53.050 0.002 0.000 0.852 46 N CB 1.578 40.075 38.487 0.016 0.000 1.313 46 N HN 0.470 nan 8.380 nan 0.000 0.522 47 T N -2.196 112.361 114.554 0.006 0.000 2.720 47 T HA -0.222 4.128 4.350 0.000 0.000 0.268 47 T C 1.000 175.700 174.700 -0.001 0.000 1.037 47 T CA 1.347 63.449 62.100 0.004 0.000 1.144 47 T CB -0.421 68.451 68.868 0.007 0.000 0.864 47 T HN 0.706 nan 8.240 nan 0.000 0.444 48 D N 1.621 122.020 120.400 -0.002 0.000 2.494 48 D HA 0.222 4.862 4.640 0.000 0.000 0.249 48 D C 1.574 177.861 176.300 -0.022 0.000 1.223 48 D CA 0.572 54.564 54.000 -0.013 0.000 0.865 48 D CB -0.738 40.053 40.800 -0.015 0.000 0.974 48 D HN 0.629 nan 8.370 nan 0.000 0.491 49 G N 1.103 109.895 108.800 -0.013 0.000 2.779 49 G HA2 -0.395 3.565 3.960 0.000 0.000 0.230 49 G HA3 -0.395 3.565 3.960 0.000 0.000 0.230 49 G C 0.539 175.437 174.900 -0.004 0.000 1.243 49 G CA 0.643 45.736 45.100 -0.012 0.000 0.769 49 G HN 0.974 nan 8.290 nan 0.000 0.516 50 S N 1.065 116.757 115.700 -0.012 0.000 2.642 50 S HA 0.413 4.883 4.470 0.000 0.000 0.308 50 S C 0.162 174.776 174.600 0.023 0.000 1.255 50 S CA 1.142 59.346 58.200 0.007 0.000 1.057 50 S CB 1.016 64.210 63.200 -0.010 0.000 0.785 50 S HN 0.995 nan 8.310 nan 0.000 0.500 51 T N 2.985 117.573 114.554 0.057 0.000 2.885 51 T HA 0.416 4.766 4.350 0.000 0.000 0.285 51 T C -0.809 173.809 174.700 -0.136 0.000 1.019 51 T CA -0.789 61.254 62.100 -0.094 0.000 1.010 51 T CB 1.139 69.908 68.868 -0.164 0.000 1.022 51 T HN 0.668 nan 8.240 nan 0.000 0.466 52 D N 1.567 121.819 120.400 -0.248 0.000 2.198 52 D HA 0.325 4.965 4.640 0.000 0.000 0.245 52 D C -0.933 175.139 176.300 -0.380 0.000 1.079 52 D CA -0.026 53.894 54.000 -0.132 0.000 0.854 52 D CB 1.235 42.020 40.800 -0.026 0.000 1.148 52 D HN 0.440 nan 8.370 nan 0.000 0.456 53 Y N 0.276 120.628 120.300 0.086 0.000 2.376 53 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 53 Y C 1.081 177.024 175.900 0.073 0.000 0.965 53 Y CA -0.241 57.902 58.100 0.072 0.000 1.078 53 Y CB 2.116 40.618 38.460 0.069 0.000 1.193 53 Y HN 0.673 nan 8.280 nan 0.000 0.452 54 G N 2.059 110.955 108.800 0.159 0.000 2.725 54 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 54 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 54 G C 0.628 175.572 174.900 0.074 0.000 1.357 54 G CA -0.138 45.036 45.100 0.124 0.000 0.866 54 G HN 0.836 nan 8.290 nan 0.000 0.548 55 I N -0.255 120.345 120.570 0.049 0.000 2.264 55 I HA -0.057 4.113 4.170 0.000 0.000 0.248 55 I C 2.085 178.189 176.117 -0.022 0.000 1.111 55 I CA 1.625 62.924 61.300 -0.001 0.000 1.382 55 I CB -0.121 37.861 38.000 -0.030 0.000 1.060 55 I HN 0.384 nan 8.210 nan 0.000 0.418 56 L N 0.590 121.832 121.223 0.033 0.000 2.700 56 L HA 0.143 4.483 4.340 0.000 0.000 0.234 56 L C 0.162 177.190 176.870 0.264 0.000 1.156 56 L CA -0.131 54.758 54.840 0.082 0.000 0.946 56 L CB 0.071 42.180 42.059 0.082 0.000 1.216 56 L HN 0.242 nan 8.230 nan 0.000 0.493 57 Q N 0.895 120.803 119.800 0.180 0.000 2.439 57 Q HA -0.196 4.144 4.340 0.000 0.000 0.325 57 Q C -0.109 176.021 176.000 0.216 0.000 1.372 57 Q CA 1.010 56.919 55.803 0.177 0.000 0.909 57 Q CB -1.762 27.064 28.738 0.147 0.000 1.167 57 Q HN 0.517 nan 8.270 nan 0.000 0.418 58 I N 1.036 121.749 120.570 0.238 0.000 2.529 58 I HA 0.092 4.262 4.170 0.000 0.000 0.284 58 I C 1.143 177.450 176.117 0.316 0.000 1.082 58 I CA -0.055 61.380 61.300 0.225 0.000 1.406 58 I CB 0.653 38.774 38.000 0.201 0.000 1.405 58 I HN 0.109 nan 8.210 nan 0.000 0.548 59 N N 3.820 122.747 118.700 0.378 0.000 2.421 59 N HA 0.073 4.813 4.740 0.000 0.000 0.285 59 N C 0.964 176.691 175.510 0.362 0.000 1.027 59 N CA -0.213 53.056 53.050 0.365 0.000 0.918 59 N CB 1.706 40.393 38.487 0.333 0.000 1.152 59 N HN 0.703 nan 8.380 nan 0.000 0.485 60 S N 3.935 119.807 115.700 0.286 0.000 2.392 60 S HA -0.261 4.209 4.470 0.000 0.000 0.232 60 S C 1.776 176.328 174.600 -0.079 0.000 1.041 60 S CA 1.046 59.325 58.200 0.132 0.000 1.026 60 S CB -0.230 63.079 63.200 0.181 0.000 0.845 60 S HN 0.722 nan 8.310 nan 0.000 0.465 61 R N 0.168 120.536 120.500 -0.220 0.000 2.159 61 R HA -0.079 4.261 4.340 0.000 0.000 0.237 61 R C 1.140 176.863 176.300 -0.961 0.000 1.131 61 R CA 2.009 57.713 56.100 -0.660 0.000 0.982 61 R CB -0.226 29.519 30.300 -0.925 0.000 0.868 61 R HN 0.735 nan 8.270 nan 0.000 0.453 62 W N -4.364 116.746 121.300 -0.317 0.000 2.974 62 W HA 0.289 4.949 4.660 0.000 0.000 0.250 62 W C 1.031 177.079 176.519 -0.784 0.000 1.074 62 W CA -0.744 56.181 57.345 -0.700 0.000 1.410 62 W CB -0.179 28.573 29.460 -1.181 0.000 0.846 62 W HN -0.029 nan 8.180 nan 0.000 0.680 63 W N -0.083 121.282 121.300 0.108 0.000 2.968 63 W HA 0.288 4.948 4.660 0.000 0.000 0.253 63 W C 0.608 177.108 176.519 -0.032 0.000 1.150 63 W CA 0.100 57.472 57.345 0.046 0.000 1.463 63 W CB 0.171 29.674 29.460 0.072 0.000 0.906 63 W HN -0.301 nan 8.180 nan 0.000 0.650 64 c N -0.382 118.281 118.600 0.105 0.000 2.994 64 c HA 0.680 5.250 4.570 0.000 0.000 0.304 64 c C -0.560 173.486 174.090 -0.074 0.000 1.273 64 c CA -1.281 55.049 56.329 0.003 0.000 1.537 64 c CB 0.918 43.420 42.510 -0.013 0.000 2.001 64 c HN 0.177 nan 8.230 nan 0.000 0.471 65 N N 1.177 119.819 118.700 -0.098 0.000 2.422 65 N HA 0.410 5.150 4.740 0.000 0.000 0.266 65 N C 0.228 175.658 175.510 -0.133 0.000 1.007 65 N CA 0.007 52.996 53.050 -0.101 0.000 0.941 65 N CB 0.915 39.358 38.487 -0.074 0.000 1.115 65 N HN 0.861 nan 8.380 nan 0.000 0.492 66 D N 2.468 122.799 120.400 -0.116 0.000 2.469 66 D HA 0.143 4.783 4.640 0.000 0.000 0.215 66 D C 0.623 176.897 176.300 -0.043 0.000 1.154 66 D CA -0.127 53.809 54.000 -0.107 0.000 0.832 66 D CB -0.563 40.187 40.800 -0.083 0.000 1.008 66 D HN 0.706 nan 8.370 nan 0.000 0.506 67 G N 1.489 110.262 108.800 -0.045 0.000 2.338 67 G HA2 -0.348 3.612 3.960 0.000 0.000 0.296 67 G HA3 -0.348 3.612 3.960 0.000 0.000 0.296 67 G C 0.648 175.536 174.900 -0.019 0.000 1.040 67 G CA 0.717 45.798 45.100 -0.032 0.000 1.004 67 G HN 0.547 nan 8.290 nan 0.000 0.509 68 R N -2.091 118.397 120.500 -0.020 0.000 2.424 68 R HA 0.038 4.378 4.340 0.000 0.000 0.175 68 R C 0.229 176.517 176.300 -0.020 0.000 0.929 68 R CA 0.591 56.686 56.100 -0.008 0.000 1.790 68 R CB 0.137 30.450 30.300 0.021 0.000 1.653 68 R HN 0.304 nan 8.270 nan 0.000 0.487 69 T N 4.545 119.077 114.554 -0.038 0.000 2.749 69 T HA 0.246 4.596 4.350 0.000 0.000 0.295 69 T C -2.527 172.117 174.700 -0.093 0.000 0.936 69 T CA -1.049 61.012 62.100 -0.065 0.000 1.060 69 T CB 1.629 70.448 68.868 -0.081 0.000 0.904 69 T HN 0.073 nan 8.240 nan 0.000 0.500 70 P HA 0.228 nan 4.420 nan 0.000 0.244 70 P C 0.356 177.588 177.300 -0.114 0.000 1.723 70 P CA 0.058 63.107 63.100 -0.085 0.000 1.110 70 P CB -0.549 31.112 31.700 -0.066 0.000 1.972 71 G N 1.056 109.780 108.800 -0.126 0.000 3.043 71 G HA2 0.011 3.971 3.960 0.000 0.000 0.239 71 G HA3 0.011 3.971 3.960 0.000 0.000 0.239 71 G C -0.290 174.482 174.900 -0.213 0.000 1.042 71 G CA -0.267 44.749 45.100 -0.139 0.000 1.189 71 G HN 0.669 nan 8.290 nan 0.000 0.578 72 S N -0.868 114.701 115.700 -0.218 0.000 2.627 72 S HA 0.907 5.377 4.470 0.000 0.000 0.283 72 S C -0.456 173.995 174.600 -0.249 0.000 1.127 72 S CA -1.126 56.882 58.200 -0.319 0.000 0.863 72 S CB 2.858 65.865 63.200 -0.321 0.000 1.121 72 S HN 0.479 nan 8.310 nan 0.000 0.479 73 K N 0.500 120.725 120.400 -0.292 0.000 2.245 73 K HA 0.618 4.938 4.320 0.000 0.000 0.234 73 K C -0.839 175.628 176.600 -0.221 0.000 1.021 73 K CA -0.751 55.411 56.287 -0.209 0.000 0.898 73 K CB 0.716 33.110 32.500 -0.177 0.000 1.163 73 K HN 0.679 nan 8.250 nan 0.000 0.459 74 N N 2.336 120.905 118.700 -0.218 0.000 2.752 74 N HA 0.133 4.873 4.740 0.000 0.000 0.260 74 N C -0.499 174.724 175.510 -0.478 0.000 1.562 74 N CA -0.049 52.847 53.050 -0.256 0.000 0.788 74 N CB 0.127 38.502 38.487 -0.186 0.000 1.192 74 N HN 0.339 nan 8.380 nan 0.000 0.503 75 L N 0.285 121.304 121.223 -0.340 0.000 2.201 75 L HA 0.067 4.407 4.340 0.000 0.000 0.212 75 L C 1.895 178.684 176.870 -0.134 0.000 1.105 75 L CA 0.945 55.626 54.840 -0.265 0.000 0.775 75 L CB -0.803 41.118 42.059 -0.229 0.000 0.913 75 L HN 0.553 nan 8.230 nan 0.000 0.440 76 c N -1.713 116.900 118.600 0.021 0.000 2.539 76 c HA 0.081 4.651 4.570 0.000 0.000 0.268 76 c C 0.803 174.934 174.090 0.069 0.000 1.395 76 c CA -0.220 56.184 56.329 0.125 0.000 1.757 76 c CB -1.408 41.217 42.510 0.191 0.000 1.851 76 c HN 0.678 nan 8.230 nan 0.000 0.545 77 H N -0.347 118.770 119.070 0.079 0.000 2.819 77 H HA -0.125 4.431 4.556 0.000 0.000 0.323 77 H C -0.569 174.777 175.328 0.029 0.000 1.243 77 H CA 0.853 56.925 56.048 0.040 0.000 1.163 77 H CB -1.869 27.914 29.762 0.036 0.000 1.493 77 H HN 0.632 nan 8.280 nan 0.000 0.434 78 I N -3.514 117.078 120.570 0.038 0.000 3.006 78 I HA 0.639 4.809 4.170 0.000 0.000 0.306 78 I C -2.824 173.280 176.117 -0.022 0.000 1.250 78 I CA -2.622 58.693 61.300 0.024 0.000 0.996 78 I CB 2.138 40.156 38.000 0.030 0.000 1.261 78 I HN -0.247 nan 8.210 nan 0.000 0.442 79 P HA 0.190 nan 4.420 nan 0.000 0.284 79 P C 0.368 177.579 177.300 -0.148 0.000 1.253 79 P CA -0.257 62.790 63.100 -0.088 0.000 0.800 79 P CB 1.419 33.080 31.700 -0.065 0.000 0.961 80 c N 1.705 120.131 118.600 -0.290 0.000 2.403 80 c HA -0.131 4.439 4.570 0.000 0.000 0.282 80 c C 2.847 176.683 174.090 -0.423 0.000 1.297 80 c CA 1.912 57.902 56.329 -0.564 0.000 1.785 80 c CB -1.923 39.791 42.510 -1.328 0.000 1.963 80 c HN 0.694 nan 8.230 nan 0.000 0.507 81 S N 1.504 117.062 115.700 -0.236 0.000 2.428 81 S HA 0.001 4.472 4.470 0.000 0.000 0.230 81 S C 1.958 176.545 174.600 -0.021 0.000 1.014 81 S CA 1.072 59.227 58.200 -0.076 0.000 0.957 81 S CB -0.460 62.715 63.200 -0.041 0.000 0.784 81 S HN 0.637 nan 8.310 nan 0.000 0.499 82 A N 1.999 124.799 122.820 -0.034 0.000 2.019 82 A HA 0.186 4.506 4.320 0.000 0.000 0.219 82 A C 2.035 179.631 177.584 0.021 0.000 1.164 82 A CA 1.011 53.047 52.037 -0.002 0.000 0.644 82 A CB -0.788 18.208 19.000 -0.006 0.000 0.805 82 A HN 0.567 nan 8.150 nan 0.000 0.449 83 L N -0.705 120.534 121.223 0.027 0.000 2.650 83 L HA 0.104 4.444 4.340 0.000 0.000 0.235 83 L C 1.157 178.092 176.870 0.108 0.000 1.149 83 L CA 0.084 54.967 54.840 0.072 0.000 0.887 83 L CB -0.174 41.952 42.059 0.111 0.000 1.021 83 L HN 0.328 nan 8.230 nan 0.000 0.441 84 L N -1.169 120.114 121.223 0.100 0.000 2.693 84 L HA 0.153 4.493 4.340 0.000 0.000 0.235 84 L C 1.225 178.148 176.870 0.088 0.000 1.127 84 L CA -0.228 54.681 54.840 0.114 0.000 0.914 84 L CB 0.193 42.332 42.059 0.134 0.000 1.193 84 L HN 0.224 nan 8.230 nan 0.000 0.502 85 S N -1.588 114.155 115.700 0.072 0.000 2.603 85 S HA 0.123 4.593 4.470 0.000 0.000 0.268 85 S C 1.270 175.928 174.600 0.096 0.000 1.317 85 S CA -0.453 57.788 58.200 0.069 0.000 1.012 85 S CB 1.522 64.753 63.200 0.051 0.000 0.926 85 S HN 0.129 nan 8.310 nan 0.000 0.539 86 S N 0.292 116.052 115.700 0.099 0.000 2.469 86 S HA -0.083 4.387 4.470 0.000 0.000 0.238 86 S C 0.440 175.164 174.600 0.206 0.000 0.998 86 S CA 1.245 59.535 58.200 0.149 0.000 0.957 86 S CB -0.645 62.597 63.200 0.070 0.000 0.764 86 S HN 0.920 nan 8.310 nan 0.000 0.514 87 D N 1.027 121.501 120.400 0.124 0.000 2.317 87 D HA 0.246 4.886 4.640 0.000 0.000 0.234 87 D C 1.110 177.447 176.300 0.062 0.000 1.112 87 D CA -0.532 53.531 54.000 0.105 0.000 0.840 87 D CB 0.481 41.316 40.800 0.059 0.000 1.078 87 D HN 0.259 nan 8.370 nan 0.000 0.486 88 I N 0.758 121.343 120.570 0.025 0.000 3.176 88 I HA -0.058 4.112 4.170 0.000 0.000 0.275 88 I C 1.294 177.372 176.117 -0.065 0.000 1.298 88 I CA 0.230 61.492 61.300 -0.063 0.000 1.445 88 I CB -0.460 37.419 38.000 -0.203 0.000 1.075 88 I HN 0.222 nan 8.210 nan 0.000 0.482 89 T N 1.826 116.355 114.554 -0.042 0.000 2.665 89 T HA -0.225 4.125 4.350 0.000 0.000 0.268 89 T C 2.175 176.845 174.700 -0.051 0.000 1.035 89 T CA 2.013 64.081 62.100 -0.054 0.000 1.151 89 T CB -0.388 68.460 68.868 -0.032 0.000 0.862 89 T HN 0.642 nan 8.240 nan 0.000 0.438 90 A N 1.255 124.060 122.820 -0.024 0.000 1.877 90 A HA -0.101 4.219 4.320 0.000 0.000 0.216 90 A C 2.645 180.220 177.584 -0.015 0.000 1.186 90 A CA 2.012 54.043 52.037 -0.011 0.000 0.620 90 A CB -0.933 18.071 19.000 0.008 0.000 0.822 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.577 115.113 115.700 -0.018 0.000 2.382 91 S HA -0.123 4.347 4.470 0.000 0.000 0.228 91 S C 1.891 176.452 174.600 -0.065 0.000 1.027 91 S CA 1.417 59.609 58.200 -0.014 0.000 0.991 91 S CB -0.400 62.794 63.200 -0.011 0.000 0.823 91 S HN 0.345 nan 8.310 nan 0.000 0.469 92 V N 2.903 122.741 119.914 -0.127 0.000 2.307 92 V HA -0.145 3.975 4.120 0.000 0.000 0.245 92 V C 2.148 178.109 176.094 -0.222 0.000 1.045 92 V CA 1.457 63.622 62.300 -0.226 0.000 1.024 92 V CB -0.677 30.989 31.823 -0.262 0.000 0.651 92 V HN 0.453 nan 8.190 nan 0.000 0.449 93 N N -0.531 118.081 118.700 -0.147 0.000 2.120 93 N HA -0.190 4.550 4.740 0.000 0.000 0.188 93 N C 1.896 177.364 175.510 -0.071 0.000 1.024 93 N CA 1.800 54.781 53.050 -0.115 0.000 0.852 93 N CB -0.693 37.758 38.487 -0.060 0.000 1.003 93 N HN 0.548 nan 8.380 nan 0.000 0.424 94 c N 1.234 119.812 118.600 -0.037 0.000 2.446 94 c HA 0.103 4.673 4.570 0.000 0.000 0.277 94 c C 2.867 176.910 174.090 -0.077 0.000 1.275 94 c CA 1.011 57.331 56.329 -0.014 0.000 1.727 94 c CB -1.187 41.341 42.510 0.030 0.000 2.010 94 c HN 0.469 nan 8.230 nan 0.000 0.486 95 A N 0.454 123.252 122.820 -0.037 0.000 1.940 95 A HA -0.204 4.116 4.320 0.000 0.000 0.219 95 A C 2.182 179.801 177.584 0.059 0.000 1.176 95 A CA 1.929 54.028 52.037 0.105 0.000 0.631 95 A CB -0.607 18.443 19.000 0.083 0.000 0.814 95 A HN 0.779 nan 8.150 nan 0.000 0.446 96 K N -0.486 119.828 120.400 -0.143 0.000 2.103 96 K HA -0.186 4.134 4.320 0.000 0.000 0.207 96 K C 2.038 178.689 176.600 0.085 0.000 1.048 96 K CA 1.720 57.922 56.287 -0.141 0.000 0.930 96 K CB -0.152 32.099 32.500 -0.416 0.000 0.716 96 K HN 0.244 nan 8.250 nan 0.000 0.444 97 K N 1.071 121.477 120.400 0.010 0.000 2.026 97 K HA -0.044 4.276 4.320 0.000 0.000 0.208 97 K C 1.913 178.451 176.600 -0.103 0.000 1.048 97 K CA 1.181 57.487 56.287 0.031 0.000 0.929 97 K CB -0.221 32.327 32.500 0.081 0.000 0.713 97 K HN 0.113 nan 8.250 nan 0.000 0.439 98 I N -0.291 120.035 120.570 -0.406 0.000 2.226 98 I HA -0.234 3.936 4.170 0.000 0.000 0.245 98 I C 2.167 178.097 176.117 -0.312 0.000 1.100 98 I CA 0.911 61.747 61.300 -0.773 0.000 1.374 98 I CB -0.301 36.985 38.000 -1.189 0.000 1.057 98 I HN -0.044 nan 8.210 nan 0.000 0.413 99 V N -0.032 119.881 119.914 -0.001 0.000 2.667 99 V HA -0.164 3.956 4.120 0.000 0.000 0.252 99 V C 2.221 178.402 176.094 0.145 0.000 1.065 99 V CA 1.886 64.275 62.300 0.148 0.000 1.083 99 V CB 0.031 32.123 31.823 0.448 0.000 0.692 99 V HN 0.358 nan 8.190 nan 0.000 0.468 100 S N -0.407 115.388 115.700 0.159 0.000 2.607 100 S HA -0.061 4.409 4.470 0.000 0.000 0.224 100 S C 1.046 175.694 174.600 0.081 0.000 0.969 100 S CA 0.723 58.997 58.200 0.125 0.000 0.927 100 S CB -0.321 62.972 63.200 0.155 0.000 0.772 100 S HN 0.737 nan 8.310 nan 0.000 0.533 101 D N 0.716 121.148 120.400 0.053 0.000 3.038 101 D HA 0.345 4.985 4.640 0.000 0.000 0.243 101 D C 1.325 177.646 176.300 0.034 0.000 1.245 101 D CA 0.495 54.538 54.000 0.072 0.000 0.871 101 D CB -0.814 40.065 40.800 0.132 0.000 1.089 101 D HN 0.258 nan 8.370 nan 0.000 0.464 102 G N 1.730 110.550 108.800 0.033 0.000 2.377 102 G HA2 -0.427 3.533 3.960 0.000 0.000 0.250 102 G HA3 -0.427 3.533 3.960 0.000 0.000 0.250 102 G C 1.223 176.132 174.900 0.015 0.000 1.039 102 G CA 0.494 45.607 45.100 0.021 0.000 0.625 102 G HN 0.506 nan 8.290 nan 0.000 0.526 103 N N 0.904 119.601 118.700 -0.005 0.000 2.187 103 N HA 0.438 5.178 4.740 0.000 0.000 0.212 103 N C 1.532 177.040 175.510 -0.003 0.000 1.152 103 N CA 1.619 54.664 53.050 -0.007 0.000 0.872 103 N CB 0.105 38.566 38.487 -0.043 0.000 1.025 103 N HN 1.589 nan 8.380 nan 0.000 0.514 104 G N 1.372 110.180 108.800 0.013 0.000 2.596 104 G HA2 -0.359 3.601 3.960 0.000 0.000 0.295 104 G HA3 -0.359 3.601 3.960 0.000 0.000 0.295 104 G C 0.713 175.469 174.900 -0.240 0.000 1.240 104 G CA 0.483 45.597 45.100 0.023 0.000 0.985 104 G HN 0.299 nan 8.290 nan 0.000 0.555 105 M N 1.129 120.323 119.600 -0.677 0.000 2.618 105 M HA 0.100 4.580 4.480 0.000 0.000 0.240 105 M C 1.947 177.961 176.300 -0.476 0.000 1.123 105 M CA 0.605 55.324 55.300 -0.969 0.000 1.060 105 M CB -0.289 30.829 32.600 -2.470 0.000 1.535 105 M HN 0.521 nan 8.290 nan 0.000 0.507 106 N N 0.944 119.560 118.700 -0.140 0.000 2.453 106 N HA -0.051 4.689 4.740 0.000 0.000 0.183 106 N C 1.720 177.232 175.510 0.004 0.000 1.041 106 N CA 0.829 53.947 53.050 0.114 0.000 0.900 106 N CB -0.041 38.520 38.487 0.123 0.000 0.961 106 N HN 0.331 nan 8.380 nan 0.000 0.443 107 A N 0.324 123.037 122.820 -0.178 0.000 2.024 107 A HA -0.127 4.193 4.320 0.000 0.000 0.220 107 A C 0.181 177.568 177.584 -0.328 0.000 1.164 107 A CA 0.732 52.553 52.037 -0.360 0.000 0.643 107 A CB -0.184 18.365 19.000 -0.752 0.000 0.806 107 A HN 0.350 nan 8.150 nan 0.000 0.451 108 W N 0.367 121.617 121.300 -0.083 0.000 2.288 108 W HA 0.392 5.052 4.660 0.000 0.000 0.325 108 W C 0.601 177.162 176.519 0.071 0.000 1.019 108 W CA -0.856 56.477 57.345 -0.020 0.000 1.403 108 W CB 0.880 30.296 29.460 -0.073 0.000 1.226 108 W HN 0.003 nan 8.180 nan 0.000 0.391 109 V N 3.463 123.497 119.914 0.199 0.000 2.332 109 V HA -0.339 3.781 4.120 0.000 0.000 0.248 109 V C 2.316 178.469 176.094 0.098 0.000 1.055 109 V CA 2.629 65.003 62.300 0.122 0.000 1.038 109 V CB -1.104 30.759 31.823 0.066 0.000 0.651 109 V HN 0.663 nan 8.190 nan 0.000 0.450 110 A N -0.838 122.070 122.820 0.148 0.000 1.933 110 A HA -0.264 4.056 4.320 0.000 0.000 0.218 110 A C 1.947 179.598 177.584 0.111 0.000 1.175 110 A CA 1.764 53.875 52.037 0.123 0.000 0.628 110 A CB -0.872 18.264 19.000 0.226 0.000 0.814 110 A HN 0.769 nan 8.150 nan 0.000 0.444 111 W N 0.560 121.865 121.300 0.008 0.000 2.358 111 W HA -0.170 4.490 4.660 0.000 0.000 0.303 111 W C 2.317 178.787 176.519 -0.082 0.000 1.208 111 W CA 1.923 59.235 57.345 -0.056 0.000 1.274 111 W CB -0.157 29.236 29.460 -0.111 0.000 1.138 111 W HN 0.259 nan 8.180 nan 0.000 0.515 112 R N 0.607 121.181 120.500 0.125 0.000 2.115 112 R HA -0.159 4.181 4.340 0.000 0.000 0.230 112 R C 2.265 178.385 176.300 -0.300 0.000 1.111 112 R CA 1.771 57.813 56.100 -0.097 0.000 0.976 112 R CB -0.322 30.052 30.300 0.123 0.000 0.870 112 R HN 0.164 nan 8.270 nan 0.000 0.445 113 K N -1.350 118.855 120.400 -0.325 0.000 2.137 113 K HA -0.077 4.243 4.320 0.000 0.000 0.202 113 K C 0.828 177.027 176.600 -0.669 0.000 1.052 113 K CA 1.308 57.289 56.287 -0.509 0.000 0.961 113 K CB 0.227 32.347 32.500 -0.632 0.000 0.741 113 K HN 0.355 nan 8.250 nan 0.000 0.452 114 H N -2.569 116.242 119.070 -0.431 0.000 2.986 114 H HA 0.203 4.759 4.556 0.000 0.000 0.267 114 H C 0.962 176.011 175.328 -0.464 0.000 1.072 114 H CA -0.251 55.435 56.048 -0.603 0.000 1.202 114 H CB 0.796 29.753 29.762 -1.340 0.000 1.535 114 H HN 0.125 nan 8.280 nan 0.000 0.522 115 c N -0.383 117.976 118.600 -0.400 0.000 2.683 115 c HA 0.137 4.708 4.570 0.000 0.000 0.491 115 c C 0.880 174.613 174.090 -0.596 0.000 1.342 115 c CA -0.434 55.667 56.329 -0.380 0.000 2.476 115 c CB 0.161 42.420 42.510 -0.418 0.000 3.150 115 c HN 0.296 nan 8.230 nan 0.000 0.551 116 K N 1.469 121.218 120.400 -1.085 0.000 2.491 116 K HA 0.290 4.610 4.320 0.000 0.000 0.279 116 K C 1.077 177.434 176.600 -0.404 0.000 1.026 116 K CA 1.255 56.953 56.287 -0.982 0.000 1.070 116 K CB -0.153 31.706 32.500 -1.067 0.000 0.887 116 K HN 0.661 nan 8.250 nan 0.000 0.481 117 G N 2.794 111.465 108.800 -0.215 0.000 2.203 117 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 117 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 117 G C 0.130 174.985 174.900 -0.075 0.000 1.012 117 G CA 0.870 45.908 45.100 -0.103 0.000 0.749 117 G HN 0.831 nan 8.290 nan 0.000 0.512 118 T N -3.103 111.413 114.554 -0.062 0.000 2.937 118 T HA 0.569 4.919 4.350 0.000 0.000 0.283 118 T C -0.197 174.523 174.700 0.033 0.000 1.012 118 T CA 0.036 62.133 62.100 -0.006 0.000 0.997 118 T CB 2.153 71.038 68.868 0.028 0.000 1.136 118 T HN 0.105 nan 8.240 nan 0.000 0.551 119 D N 1.257 121.679 120.400 0.037 0.000 2.435 119 D HA 0.141 4.781 4.640 0.000 0.000 0.230 119 D C 1.580 177.932 176.300 0.088 0.000 1.215 119 D CA -0.565 53.461 54.000 0.042 0.000 0.947 119 D CB 0.092 40.895 40.800 0.006 0.000 1.048 119 D HN 0.525 nan 8.370 nan 0.000 0.512 120 V N 1.623 121.632 119.914 0.159 0.000 3.078 120 V HA -0.114 4.006 4.120 0.000 0.000 0.265 120 V C 1.444 177.707 176.094 0.281 0.000 1.122 120 V CA 0.884 63.368 62.300 0.306 0.000 1.141 120 V CB -0.600 31.404 31.823 0.302 0.000 0.735 120 V HN 0.314 nan 8.190 nan 0.000 0.498 121 N N 0.633 119.417 118.700 0.139 0.000 2.459 121 N HA -0.049 4.691 4.740 0.000 0.000 0.181 121 N C 1.819 177.341 175.510 0.019 0.000 1.046 121 N CA 1.306 54.416 53.050 0.100 0.000 0.904 121 N CB 0.080 38.608 38.487 0.068 0.000 0.964 121 N HN 0.522 nan 8.380 nan 0.000 0.444 122 V N -0.401 119.447 119.914 -0.109 0.000 2.380 122 V HA -0.208 3.912 4.120 0.000 0.000 0.251 122 V C 1.314 177.199 176.094 -0.348 0.000 1.063 122 V CA 1.608 63.728 62.300 -0.300 0.000 1.055 122 V CB -0.439 31.096 31.823 -0.480 0.000 0.657 122 V HN 0.347 nan 8.190 nan 0.000 0.455 123 W N 0.218 121.570 121.300 0.086 0.000 2.678 123 W HA 0.144 4.804 4.660 0.000 0.000 0.256 123 W C 1.993 178.559 176.519 0.079 0.000 1.280 123 W CA 0.968 58.373 57.345 0.099 0.000 1.345 123 W CB -0.188 29.355 29.460 0.138 0.000 1.118 123 W HN 0.433 nan 8.180 nan 0.000 0.629 124 I N -2.383 118.310 120.570 0.205 0.000 4.018 124 I HA 0.306 4.476 4.170 0.000 0.000 0.337 124 I C 0.790 176.946 176.117 0.065 0.000 1.327 124 I CA -0.442 60.942 61.300 0.139 0.000 1.100 124 I CB -0.304 37.781 38.000 0.142 0.000 1.025 124 I HN -0.328 nan 8.210 nan 0.000 0.396 125 R N 2.510 123.023 120.500 0.023 0.000 2.421 125 R HA 0.320 4.660 4.340 0.000 0.000 0.305 125 R C 1.081 177.380 176.300 -0.002 0.000 1.039 125 R CA 1.104 57.203 56.100 -0.003 0.000 1.003 125 R CB 0.473 30.751 30.300 -0.036 0.000 0.959 125 R HN 0.619 nan 8.270 nan 0.000 0.427 126 G N 1.951 110.753 108.800 0.003 0.000 2.195 126 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 126 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 126 G C 0.161 175.065 174.900 0.006 0.000 0.990 126 G CA -0.359 44.741 45.100 -0.000 0.000 0.639 126 G HN 0.629 nan 8.290 nan 0.000 0.514 127 c N 1.067 119.676 118.600 0.016 0.000 2.539 127 c HA 0.670 5.240 4.570 0.000 0.000 0.392 127 c C 1.058 175.159 174.090 0.018 0.000 1.269 127 c CA -0.506 55.834 56.329 0.018 0.000 2.250 127 c CB 0.821 43.350 42.510 0.031 0.000 2.584 127 c HN 0.567 nan 8.230 nan 0.000 0.589 128 R N 2.131 122.640 120.500 0.014 0.000 2.198 128 R HA 0.584 4.925 4.340 0.000 0.000 0.339 128 R C -0.947 175.364 176.300 0.019 0.000 1.020 128 R CA -0.372 55.737 56.100 0.015 0.000 0.864 128 R CB 0.103 30.409 30.300 0.010 0.000 1.105 128 R HN 0.599 nan 8.270 nan 0.000 0.463 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.857 54.840 0.028 0.000 0.813 129 L CB 0.000 42.083 42.059 0.039 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502