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 2mea_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGFFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.585 176.600 -0.025 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 V N 5.251 125.137 119.914 -0.047 0.000 2.293 2 V HA 0.387 4.505 4.120 -0.003 0.000 0.275 2 V C -0.280 175.838 176.094 0.040 0.000 1.021 2 V CA -0.599 61.736 62.300 0.058 0.000 0.815 2 V CB 0.027 31.880 31.823 0.050 0.000 1.025 2 V HN 0.565 nan 8.190 nan 0.000 0.448 3 F N 3.091 123.005 119.950 -0.060 0.000 2.496 3 F HA 0.294 4.818 4.527 -0.005 0.000 0.344 3 F C 0.982 176.742 175.800 -0.067 0.000 1.155 3 F CA -0.146 57.775 58.000 -0.131 0.000 1.302 3 F CB 0.687 39.506 39.000 -0.302 0.000 1.159 3 F HN 0.636 nan 8.300 nan 0.000 0.595 4 E N 1.744 122.004 120.200 0.100 0.000 2.231 4 E HA 0.326 4.674 4.350 -0.003 0.000 0.277 4 E C 0.962 177.544 176.600 -0.030 0.000 0.999 4 E CA -0.764 55.677 56.400 0.068 0.000 0.827 4 E CB 1.125 30.843 29.700 0.031 0.000 1.101 4 E HN 0.558 nan 8.360 nan 0.000 0.393 5 R N 2.314 122.803 120.500 -0.018 0.000 2.234 5 R HA -0.314 4.024 4.340 -0.003 0.000 0.241 5 R C 1.265 177.486 176.300 -0.131 0.000 1.115 5 R CA 2.905 58.933 56.100 -0.119 0.000 0.913 5 R CB -0.970 29.393 30.300 0.104 0.000 0.911 5 R HN 0.831 nan 8.270 nan 0.000 0.430 6 c N 0.166 118.743 118.600 -0.038 0.000 2.432 6 c HA -0.009 4.559 4.570 -0.003 0.000 0.282 6 c C 2.488 176.558 174.090 -0.034 0.000 1.388 6 c CA 0.650 56.962 56.329 -0.027 0.000 1.777 6 c CB -0.930 41.579 42.510 -0.001 0.000 1.882 6 c HN 0.664 nan 8.230 nan 0.000 0.520 7 E N 0.739 120.927 120.200 -0.019 0.000 2.072 7 E HA -0.209 4.139 4.350 -0.003 0.000 0.191 7 E C 2.056 178.668 176.600 0.019 0.000 0.985 7 E CA 0.973 57.393 56.400 0.033 0.000 0.801 7 E CB -0.126 29.623 29.700 0.082 0.000 0.750 7 E HN 0.507 nan 8.360 nan 0.000 0.452 8 L N 0.867 122.016 121.223 -0.123 0.000 2.072 8 L HA 0.014 4.353 4.340 -0.003 0.000 0.205 8 L C 2.289 178.983 176.870 -0.293 0.000 1.079 8 L CA 2.005 56.580 54.840 -0.441 0.000 0.752 8 L CB -0.740 40.856 42.059 -0.771 0.000 0.906 8 L HN 0.167 nan 8.230 nan 0.000 0.436 9 A N -0.104 122.607 122.820 -0.182 0.000 1.892 9 A HA -0.257 4.062 4.320 -0.003 0.000 0.218 9 A C 2.418 179.970 177.584 -0.054 0.000 1.188 9 A CA 2.071 54.062 52.037 -0.077 0.000 0.631 9 A CB -0.601 18.385 19.000 -0.022 0.000 0.822 9 A HN 0.513 nan 8.150 nan 0.000 0.447 10 R N -1.107 119.364 120.500 -0.047 0.000 2.096 10 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 10 R C 2.254 178.529 176.300 -0.042 0.000 1.127 10 R CA 1.766 57.850 56.100 -0.028 0.000 0.968 10 R CB -0.731 29.561 30.300 -0.014 0.000 0.861 10 R HN 0.570 nan 8.270 nan 0.000 0.440 11 T N 1.697 116.208 114.554 -0.072 0.000 2.770 11 T HA -0.032 4.317 4.350 -0.003 0.000 0.263 11 T C 1.956 176.586 174.700 -0.116 0.000 1.039 11 T CA 0.847 62.895 62.100 -0.086 0.000 1.142 11 T CB -0.138 68.668 68.868 -0.103 0.000 0.868 11 T HN 0.108 nan 8.240 nan 0.000 0.435 12 L N 0.954 122.085 121.223 -0.155 0.000 2.042 12 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 12 L C 2.705 179.519 176.870 -0.093 0.000 1.076 12 L CA 1.501 56.255 54.840 -0.143 0.000 0.749 12 L CB -0.526 41.463 42.059 -0.117 0.000 0.893 12 L HN 0.278 nan 8.230 nan 0.000 0.432 13 K N 1.225 121.597 120.400 -0.047 0.000 2.026 13 K HA -0.220 4.098 4.320 -0.003 0.000 0.208 13 K C 2.268 178.858 176.600 -0.017 0.000 1.048 13 K CA 1.775 58.056 56.287 -0.010 0.000 0.929 13 K CB -0.102 32.404 32.500 0.010 0.000 0.713 13 K HN 0.332 nan 8.250 nan 0.000 0.439 14 R N 0.529 121.014 120.500 -0.026 0.000 2.237 14 R HA -0.053 4.285 4.340 -0.003 0.000 0.219 14 R C 1.558 177.839 176.300 -0.032 0.000 1.080 14 R CA 1.046 57.134 56.100 -0.021 0.000 0.995 14 R CB -0.389 29.900 30.300 -0.017 0.000 0.875 14 R HN 0.233 nan 8.270 nan 0.000 0.462 15 L N 1.054 122.243 121.223 -0.058 0.000 2.629 15 L HA 0.287 4.626 4.340 -0.003 0.000 0.230 15 L C 0.623 177.437 176.870 -0.093 0.000 1.151 15 L CA 0.349 55.141 54.840 -0.079 0.000 0.924 15 L CB 0.219 42.215 42.059 -0.106 0.000 1.137 15 L HN 0.599 nan 8.230 nan 0.000 0.457 16 G N 0.019 108.789 108.800 -0.050 0.000 2.225 16 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.264 16 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.264 16 G C 0.732 175.627 174.900 -0.009 0.000 1.060 16 G CA 0.191 45.287 45.100 -0.008 0.000 0.833 16 G HN 0.169 nan 8.290 nan 0.000 0.498 17 M N -0.191 119.369 119.600 -0.068 0.000 2.510 17 M HA 0.150 4.628 4.480 -0.003 0.000 0.256 17 M C 0.872 177.308 176.300 0.227 0.000 1.132 17 M CA 0.229 55.460 55.300 -0.116 0.000 1.105 17 M CB -0.330 31.983 32.600 -0.479 0.000 1.375 17 M HN 0.298 nan 8.290 nan 0.000 0.477 18 D N 0.951 121.463 120.400 0.186 0.000 2.344 18 D HA 0.359 4.997 4.640 -0.003 0.000 0.253 18 D C 1.135 177.567 176.300 0.220 0.000 1.255 18 D CA 1.235 55.372 54.000 0.229 0.000 0.894 18 D CB 0.211 41.096 40.800 0.142 0.000 1.067 18 D HN 0.541 nan 8.370 nan 0.000 0.492 19 G N 3.584 112.532 108.800 0.246 0.000 2.157 19 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.248 19 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.248 19 G C 0.192 175.196 174.900 0.175 0.000 0.979 19 G CA 0.086 45.281 45.100 0.158 0.000 0.650 19 G HN 0.590 nan 8.290 nan 0.000 0.529 20 Y N 1.284 121.709 120.300 0.208 0.000 2.713 20 Y HA 0.350 4.899 4.550 -0.000 0.000 0.341 20 Y C 1.363 177.349 175.900 0.145 0.000 1.167 20 Y CA 0.666 58.878 58.100 0.187 0.000 1.503 20 Y CB 0.113 38.719 38.460 0.243 0.000 1.199 20 Y HN 0.447 nan 8.280 nan 0.000 0.525 21 R N 4.196 124.419 120.500 -0.461 0.000 3.531 21 R HA -0.207 4.132 4.340 -0.003 0.000 0.280 21 R C 0.951 177.152 176.300 -0.165 0.000 1.130 21 R CA 1.093 56.976 56.100 -0.361 0.000 0.757 21 R CB -1.528 28.520 30.300 -0.421 0.000 1.218 21 R HN 1.435 nan 8.270 nan 0.000 0.454 22 G N -1.281 107.460 108.800 -0.099 0.000 2.179 22 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.260 22 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.260 22 G C 0.278 175.134 174.900 -0.073 0.000 0.977 22 G CA 0.263 45.322 45.100 -0.067 0.000 0.641 22 G HN 0.400 nan 8.290 nan 0.000 0.533 23 I N 2.686 123.204 120.570 -0.086 0.000 2.325 23 I HA 0.390 4.558 4.170 -0.003 0.000 0.291 23 I C 1.201 177.272 176.117 -0.077 0.000 1.019 23 I CA -0.198 60.971 61.300 -0.218 0.000 1.302 23 I CB 1.406 39.064 38.000 -0.571 0.000 1.401 23 I HN 0.318 nan 8.210 nan 0.000 0.485 24 S N 5.585 121.247 115.700 -0.063 0.000 2.593 24 S HA 0.121 4.590 4.470 -0.003 0.000 0.269 24 S C 0.878 175.563 174.600 0.141 0.000 1.334 24 S CA -0.735 57.502 58.200 0.062 0.000 1.015 24 S CB 1.371 64.612 63.200 0.069 0.000 0.912 24 S HN 0.615 nan 8.310 nan 0.000 0.541 25 L N 1.936 123.302 121.223 0.238 0.000 2.083 25 L HA 0.050 4.388 4.340 -0.003 0.000 0.209 25 L C 2.549 179.576 176.870 0.261 0.000 1.083 25 L CA 2.302 57.332 54.840 0.317 0.000 0.752 25 L CB -1.542 40.642 42.059 0.209 0.000 0.899 25 L HN 0.944 nan 8.230 nan 0.000 0.433 26 A N -0.745 122.194 122.820 0.198 0.000 2.019 26 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 26 A C 2.143 179.838 177.584 0.185 0.000 1.164 26 A CA 1.803 53.972 52.037 0.221 0.000 0.644 26 A CB -0.707 18.423 19.000 0.217 0.000 0.805 26 A HN 0.628 nan 8.150 nan 0.000 0.449 27 N N -1.375 117.399 118.700 0.125 0.000 2.250 27 N HA -0.117 4.621 4.740 -0.003 0.000 0.181 27 N C 1.585 177.100 175.510 0.007 0.000 1.017 27 N CA 1.047 54.148 53.050 0.084 0.000 0.866 27 N CB -0.273 38.207 38.487 -0.012 0.000 0.985 27 N HN 0.765 nan 8.380 nan 0.000 0.429 28 W N 1.106 122.427 121.300 0.035 0.000 2.388 28 W HA 0.018 4.680 4.660 0.002 0.000 0.294 28 W C 2.343 178.941 176.519 0.132 0.000 1.212 28 W CA 0.147 57.505 57.345 0.022 0.000 1.271 28 W CB -0.053 29.454 29.460 0.078 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.862 118.929 119.600 0.319 0.000 2.132 29 M HA -0.190 4.289 4.480 -0.003 0.000 0.263 29 M C 2.208 178.493 176.300 -0.025 0.000 1.065 29 M CA 1.192 56.610 55.300 0.197 0.000 1.122 29 M CB -1.942 30.774 32.600 0.193 0.000 1.365 29 M HN 0.185 nan 8.290 nan 0.000 0.411 30 c N 0.704 119.126 118.600 -0.297 0.000 2.429 30 c HA -0.159 4.410 4.570 -0.003 0.000 0.277 30 c C 2.840 176.922 174.090 -0.014 0.000 1.262 30 c CA 0.942 56.913 56.329 -0.597 0.000 1.733 30 c CB -1.262 41.036 42.510 -0.355 0.000 2.010 30 c HN 0.544 nan 8.230 nan 0.000 0.483 31 L N 2.212 123.516 121.223 0.135 0.000 2.012 31 L HA 0.028 4.366 4.340 -0.003 0.000 0.210 31 L C 2.632 179.595 176.870 0.155 0.000 1.073 31 L CA 2.798 57.719 54.840 0.136 0.000 0.748 31 L CB -1.060 40.937 42.059 -0.104 0.000 0.891 31 L HN 0.343 nan 8.230 nan 0.000 0.431 32 A N -0.541 122.441 122.820 0.270 0.000 1.933 32 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 32 A C 2.337 180.028 177.584 0.178 0.000 1.175 32 A CA 2.015 54.237 52.037 0.308 0.000 0.628 32 A CB -0.669 18.608 19.000 0.462 0.000 0.814 32 A HN 0.497 nan 8.150 nan 0.000 0.444 33 K N -0.775 119.656 120.400 0.052 0.000 2.002 33 K HA -0.173 4.145 4.320 -0.003 0.000 0.209 33 K C 1.561 177.936 176.600 -0.374 0.000 1.048 33 K CA 1.956 58.011 56.287 -0.386 0.000 0.930 33 K CB -0.618 31.681 32.500 -0.334 0.000 0.714 33 K HN 0.622 nan 8.250 nan 0.000 0.438 34 W N 1.168 122.433 121.300 -0.059 0.000 2.467 34 W HA 0.027 4.686 4.660 -0.003 0.000 0.275 34 W C 2.031 178.551 176.519 0.003 0.000 1.239 34 W CA 0.420 57.752 57.345 -0.022 0.000 1.266 34 W CB 0.193 29.647 29.460 -0.011 0.000 1.112 34 W HN 0.124 nan 8.180 nan 0.000 0.576 35 E N -0.476 119.838 120.200 0.191 0.000 2.112 35 E HA -0.092 4.257 4.350 -0.003 0.000 0.190 35 E C 1.860 178.528 176.600 0.115 0.000 0.979 35 E CA 1.752 58.245 56.400 0.155 0.000 0.814 35 E CB -0.308 29.463 29.700 0.119 0.000 0.762 35 E HN 0.352 nan 8.360 nan 0.000 0.460 36 S N -2.824 112.920 115.700 0.073 0.000 2.700 36 S HA 0.312 4.780 4.470 -0.003 0.000 0.272 36 S C 1.328 175.918 174.600 -0.016 0.000 1.052 36 S CA 0.385 58.625 58.200 0.067 0.000 1.317 36 S CB 0.976 64.266 63.200 0.152 0.000 1.212 36 S HN 0.233 nan 8.310 nan 0.000 0.675 37 G N 1.356 110.054 108.800 -0.171 0.000 2.160 37 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.251 37 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.251 37 G C 0.311 175.042 174.900 -0.282 0.000 1.008 37 G CA 0.172 45.052 45.100 -0.366 0.000 0.724 37 G HN 0.929 nan 8.290 nan 0.000 0.514 38 Y N -2.818 117.507 120.300 0.042 0.000 4.644 38 Y HA -0.170 4.379 4.550 -0.002 0.000 0.241 38 Y C 0.764 176.706 175.900 0.069 0.000 1.077 38 Y CA 0.212 58.331 58.100 0.030 0.000 2.080 38 Y CB -2.232 36.242 38.460 0.023 0.000 1.613 38 Y HN 0.638 nan 8.280 nan 0.000 0.686 39 N N 1.206 120.032 118.700 0.210 0.000 2.439 39 N HA 0.252 4.990 4.740 -0.003 0.000 0.249 39 N C 1.101 176.734 175.510 0.204 0.000 1.003 39 N CA 0.627 53.777 53.050 0.167 0.000 0.942 39 N CB 1.161 39.712 38.487 0.107 0.000 1.115 39 N HN 0.284 nan 8.380 nan 0.000 0.505 40 T N 1.055 115.726 114.554 0.195 0.000 3.051 40 T HA -0.003 4.345 4.350 -0.003 0.000 0.269 40 T C 1.101 175.918 174.700 0.195 0.000 1.127 40 T CA 0.943 63.181 62.100 0.229 0.000 1.107 40 T CB -0.013 68.972 68.868 0.195 0.000 0.898 40 T HN 0.476 nan 8.240 nan 0.000 0.517 41 R N 0.996 121.585 120.500 0.148 0.000 2.388 41 R HA 0.544 4.882 4.340 -0.003 0.000 0.247 41 R C 0.754 177.130 176.300 0.127 0.000 0.931 41 R CA -0.107 56.072 56.100 0.132 0.000 1.082 41 R CB 0.195 30.551 30.300 0.094 0.000 1.135 41 R HN 0.425 nan 8.270 nan 0.000 0.525 42 A N 1.554 124.456 122.820 0.136 0.000 2.462 42 A HA 0.293 4.612 4.320 -0.003 0.000 0.243 42 A C 0.442 178.082 177.584 0.094 0.000 1.076 42 A CA 0.285 52.388 52.037 0.109 0.000 0.773 42 A CB 0.273 19.344 19.000 0.118 0.000 1.010 42 A HN 0.283 nan 8.150 nan 0.000 0.493 43 T N -0.538 114.041 114.554 0.043 0.000 2.894 43 T HA 0.636 4.984 4.350 -0.003 0.000 0.309 43 T C -1.042 173.644 174.700 -0.022 0.000 1.208 43 T CA -0.902 61.171 62.100 -0.045 0.000 1.016 43 T CB 1.624 70.439 68.868 -0.087 0.000 1.192 43 T HN 0.734 nan 8.240 nan 0.000 0.491 44 N N 0.313 118.981 118.700 -0.054 0.000 2.503 44 N HA 0.373 5.111 4.740 -0.003 0.000 0.287 44 N C -2.086 173.441 175.510 0.028 0.000 1.096 44 N CA -0.616 52.444 53.050 0.017 0.000 0.936 44 N CB 1.409 39.920 38.487 0.041 0.000 1.570 44 N HN 0.799 nan 8.380 nan 0.000 0.504 45 Y N 2.935 123.204 120.300 -0.053 0.000 2.299 45 Y HA 0.504 5.051 4.550 -0.003 0.000 0.326 45 Y C -0.579 175.316 175.900 -0.007 0.000 1.164 45 Y CA -0.353 57.723 58.100 -0.040 0.000 1.234 45 Y CB 0.827 39.269 38.460 -0.030 0.000 1.219 45 Y HN 0.455 nan 8.280 nan 0.000 0.497 46 N N 5.448 123.688 118.700 -0.767 0.000 2.564 46 N HA 0.280 5.019 4.740 -0.003 0.000 0.248 46 N C 0.214 175.230 175.510 -0.824 0.000 0.986 46 N CA 0.200 52.920 53.050 -0.550 0.000 0.921 46 N CB 1.859 40.179 38.487 -0.278 0.000 1.136 46 N HN 0.885 nan 8.380 nan 0.000 0.509 47 A N 2.423 124.931 122.820 -0.520 0.000 1.940 47 A HA -0.084 4.235 4.320 -0.003 0.000 0.219 47 A C 2.060 179.562 177.584 -0.136 0.000 1.176 47 A CA 2.016 53.916 52.037 -0.228 0.000 0.631 47 A CB -0.776 18.248 19.000 0.041 0.000 0.814 47 A HN 0.649 nan 8.150 nan 0.000 0.446 48 G N 0.774 109.501 108.800 -0.121 0.000 2.514 48 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 48 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 48 G C 1.062 175.920 174.900 -0.071 0.000 1.198 48 G CA 1.426 46.484 45.100 -0.069 0.000 0.780 48 G HN 0.707 nan 8.290 nan 0.000 0.565 49 D N -1.187 119.150 120.400 -0.105 0.000 2.402 49 D HA 0.123 4.761 4.640 -0.003 0.000 0.216 49 D C 1.043 177.283 176.300 -0.099 0.000 1.128 49 D CA -0.525 53.423 54.000 -0.085 0.000 0.833 49 D CB -0.133 40.625 40.800 -0.070 0.000 0.971 49 D HN 0.246 nan 8.370 nan 0.000 0.503 50 R N -0.206 120.206 120.500 -0.146 0.000 3.758 50 R HA -0.171 4.168 4.340 -0.003 0.000 0.299 50 R C -0.181 176.096 176.300 -0.038 0.000 1.182 50 R CA 1.001 57.062 56.100 -0.065 0.000 0.809 50 R CB -2.296 28.044 30.300 0.066 0.000 1.249 50 R HN 0.515 nan 8.270 nan 0.000 0.497 51 S N -2.059 113.542 115.700 -0.164 0.000 2.722 51 S HA 0.778 5.246 4.470 -0.003 0.000 0.292 51 S C 0.098 174.666 174.600 -0.053 0.000 1.135 51 S CA -0.609 57.563 58.200 -0.048 0.000 1.003 51 S CB 2.646 65.819 63.200 -0.044 0.000 1.067 51 S HN 0.067 nan 8.310 nan 0.000 0.546 52 T N 1.380 115.971 114.554 0.062 0.000 2.912 52 T HA 0.488 4.837 4.350 -0.003 0.000 0.299 52 T C -1.721 172.916 174.700 -0.106 0.000 1.052 52 T CA -0.723 61.347 62.100 -0.050 0.000 0.996 52 T CB 1.438 70.217 68.868 -0.148 0.000 1.070 52 T HN 0.627 nan 8.240 nan 0.000 0.465 53 D N 1.576 121.889 120.400 -0.146 0.000 2.168 53 D HA 0.436 5.074 4.640 -0.003 0.000 0.246 53 D C -0.882 175.341 176.300 -0.128 0.000 1.050 53 D CA -0.031 53.980 54.000 0.018 0.000 0.857 53 D CB 1.267 42.132 40.800 0.108 0.000 1.169 53 D HN 0.408 nan 8.370 nan 0.000 0.453 54 Y N 0.045 120.446 120.300 0.169 0.000 2.485 54 Y HA 0.522 5.071 4.550 -0.002 0.000 0.345 54 Y C 1.111 177.103 175.900 0.153 0.000 0.998 54 Y CA -0.453 57.738 58.100 0.151 0.000 1.059 54 Y CB 2.175 40.718 38.460 0.138 0.000 1.234 54 Y HN 0.642 nan 8.280 nan 0.000 0.461 55 G N 1.239 110.224 108.800 0.308 0.000 2.725 55 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.220 55 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.220 55 G C 0.111 175.141 174.900 0.217 0.000 1.357 55 G CA 0.003 45.259 45.100 0.260 0.000 0.866 55 G HN 1.015 nan 8.290 nan 0.000 0.548 56 F N -2.014 117.947 119.950 0.018 0.000 2.407 56 F HA 0.408 4.933 4.527 -0.003 0.000 0.299 56 F C 1.861 177.631 175.800 -0.049 0.000 1.097 56 F CA 1.428 59.389 58.000 -0.065 0.000 1.422 56 F CB -0.260 38.628 39.000 -0.187 0.000 1.067 56 F HN 0.209 nan 8.300 nan 0.000 0.539 57 F N 0.710 120.300 119.950 -0.600 0.000 2.776 57 F HA 0.248 4.773 4.527 -0.003 0.000 0.300 57 F C 0.713 176.487 175.800 -0.044 0.000 1.116 57 F CA -0.450 57.253 58.000 -0.494 0.000 1.375 57 F CB -0.723 37.921 39.000 -0.593 0.000 1.109 57 F HN -0.019 nan 8.300 nan 0.000 0.585 58 Q N 0.959 120.904 119.800 0.243 0.000 2.454 58 Q HA -0.213 4.125 4.340 -0.003 0.000 0.341 58 Q C -0.319 175.942 176.000 0.435 0.000 1.437 58 Q CA 0.551 56.541 55.803 0.313 0.000 0.935 58 Q CB -1.875 27.032 28.738 0.283 0.000 1.164 58 Q HN 0.400 nan 8.270 nan 0.000 0.373 59 I N 1.330 122.133 120.570 0.389 0.000 2.396 59 I HA 0.079 4.247 4.170 -0.003 0.000 0.289 59 I C 1.289 177.648 176.117 0.403 0.000 1.056 59 I CA -0.093 61.416 61.300 0.348 0.000 1.365 59 I CB 0.564 38.725 38.000 0.269 0.000 1.407 59 I HN 0.182 nan 8.210 nan 0.000 0.509 60 N N 4.246 123.198 118.700 0.421 0.000 2.513 60 N HA -0.029 4.709 4.740 -0.003 0.000 0.268 60 N C 1.105 176.839 175.510 0.373 0.000 1.180 60 N CA 0.052 53.336 53.050 0.390 0.000 0.948 60 N CB 1.209 39.904 38.487 0.346 0.000 1.083 60 N HN 0.717 nan 8.380 nan 0.000 0.455 61 S N 3.396 119.276 115.700 0.300 0.000 2.481 61 S HA -0.105 4.364 4.470 -0.003 0.000 0.231 61 S C 1.735 176.338 174.600 0.005 0.000 0.996 61 S CA 0.331 58.655 58.200 0.206 0.000 0.942 61 S CB 0.051 63.440 63.200 0.314 0.000 0.768 61 S HN 0.669 nan 8.310 nan 0.000 0.520 62 R N 0.406 120.848 120.500 -0.096 0.000 2.092 62 R HA 0.070 4.409 4.340 -0.003 0.000 0.231 62 R C 1.034 176.927 176.300 -0.679 0.000 1.119 62 R CA 1.598 57.458 56.100 -0.400 0.000 0.970 62 R CB -0.508 29.464 30.300 -0.546 0.000 0.864 62 R HN 0.606 nan 8.270 nan 0.000 0.440 63 Y N -3.585 116.497 120.300 -0.363 0.000 2.589 63 Y HA 0.199 4.747 4.550 -0.004 0.000 0.271 63 Y C 1.162 176.516 175.900 -0.910 0.000 1.107 63 Y CA -0.154 57.484 58.100 -0.770 0.000 1.273 63 Y CB -0.028 37.689 38.460 -1.239 0.000 1.266 63 Y HN -0.002 nan 8.280 nan 0.000 0.504 64 W N -0.485 120.861 121.300 0.077 0.000 2.699 64 W HA 0.274 4.932 4.660 -0.004 0.000 0.265 64 W C 0.543 177.043 176.519 -0.032 0.000 1.210 64 W CA 0.034 57.383 57.345 0.007 0.000 1.414 64 W CB 0.007 29.477 29.460 0.018 0.000 1.043 64 W HN -0.039 nan 8.180 nan 0.000 0.599 65 c N -0.238 118.455 118.600 0.156 0.000 2.971 65 c HA 0.687 5.255 4.570 -0.003 0.000 0.310 65 c C -0.535 173.550 174.090 -0.008 0.000 1.285 65 c CA -1.296 55.065 56.329 0.053 0.000 1.593 65 c CB 1.020 43.550 42.510 0.033 0.000 2.076 65 c HN 0.185 nan 8.230 nan 0.000 0.472 66 N N 0.935 119.612 118.700 -0.038 0.000 2.424 66 N HA 0.423 5.161 4.740 -0.003 0.000 0.271 66 N C 0.068 175.540 175.510 -0.062 0.000 0.985 66 N CA -0.123 52.904 53.050 -0.039 0.000 0.921 66 N CB 1.055 39.526 38.487 -0.026 0.000 1.149 66 N HN 0.862 nan 8.380 nan 0.000 0.492 67 D N 2.284 122.666 120.400 -0.031 0.000 2.433 67 D HA 0.177 4.815 4.640 -0.003 0.000 0.211 67 D C 1.034 177.349 176.300 0.025 0.000 1.114 67 D CA 0.242 54.229 54.000 -0.021 0.000 0.837 67 D CB -0.403 40.443 40.800 0.076 0.000 0.984 67 D HN 0.701 nan 8.370 nan 0.000 0.505 68 G N 1.982 110.791 108.800 0.014 0.000 2.175 68 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.265 68 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.265 68 G C 0.565 175.483 174.900 0.028 0.000 0.979 68 G CA 0.809 45.918 45.100 0.016 0.000 0.663 68 G HN 0.646 nan 8.290 nan 0.000 0.533 69 K N -1.012 119.418 120.400 0.049 0.000 2.895 69 K HA 0.444 4.763 4.320 -0.003 0.000 0.200 69 K C -0.344 176.296 176.600 0.068 0.000 1.133 69 K CA -0.235 56.086 56.287 0.056 0.000 1.060 69 K CB 0.536 33.077 32.500 0.067 0.000 0.735 69 K HN 0.118 nan 8.250 nan 0.000 0.451 70 T N 2.719 117.298 114.554 0.041 0.000 2.809 70 T HA 0.376 4.725 4.350 -0.003 0.000 0.284 70 T C -2.770 171.915 174.700 -0.026 0.000 0.992 70 T CA -1.606 60.506 62.100 0.020 0.000 0.957 70 T CB 1.803 70.678 68.868 0.012 0.000 0.942 70 T HN 0.003 nan 8.240 nan 0.000 0.439 71 P HA 0.284 nan 4.420 nan 0.000 0.268 71 P C 0.951 178.197 177.300 -0.090 0.000 1.204 71 P CA 0.416 63.488 63.100 -0.047 0.000 0.768 71 P CB 0.304 31.984 31.700 -0.033 0.000 0.842 72 G N 2.152 110.901 108.800 -0.085 0.000 2.341 72 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.292 72 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.292 72 G C 0.458 175.249 174.900 -0.182 0.000 1.021 72 G CA 0.055 45.087 45.100 -0.114 0.000 0.905 72 G HN 0.834 nan 8.290 nan 0.000 0.508 73 A N -1.138 121.584 122.820 -0.163 0.000 2.371 73 A HA 0.771 5.090 4.320 -0.003 0.000 0.257 73 A C 0.471 177.942 177.584 -0.189 0.000 1.089 73 A CA 0.267 52.178 52.037 -0.210 0.000 0.794 73 A CB 1.219 20.139 19.000 -0.134 0.000 1.029 73 A HN 1.222 nan 8.150 nan 0.000 0.488 74 V N 1.481 121.251 119.914 -0.240 0.000 2.864 74 V HA 0.410 4.528 4.120 -0.003 0.000 0.314 74 V C -0.073 175.908 176.094 -0.188 0.000 1.073 74 V CA -0.819 61.369 62.300 -0.185 0.000 0.956 74 V CB 2.078 33.789 31.823 -0.187 0.000 1.023 74 V HN 0.893 nan 8.190 nan 0.000 0.435 75 N N 1.495 120.096 118.700 -0.165 0.000 2.914 75 N HA 0.367 5.105 4.740 -0.003 0.000 0.304 75 N C 0.870 176.137 175.510 -0.406 0.000 1.727 75 N CA 0.246 53.183 53.050 -0.188 0.000 0.986 75 N CB 1.027 39.456 38.487 -0.098 0.000 1.297 75 N HN 0.781 nan 8.380 nan 0.000 0.490 76 A N -0.171 122.457 122.820 -0.320 0.000 1.986 76 A HA -0.170 4.149 4.320 -0.003 0.000 0.220 76 A C 2.031 179.410 177.584 -0.342 0.000 1.171 76 A CA 1.371 53.227 52.037 -0.301 0.000 0.640 76 A CB -0.556 18.371 19.000 -0.121 0.000 0.811 76 A HN 0.619 nan 8.150 nan 0.000 0.451 77 c N -2.272 116.255 118.600 -0.122 0.000 2.594 77 c HA 0.230 4.798 4.570 -0.003 0.000 0.265 77 c C 0.577 174.658 174.090 -0.015 0.000 1.351 77 c CA 0.175 56.510 56.329 0.011 0.000 1.744 77 c CB -1.763 40.828 42.510 0.135 0.000 1.890 77 c HN 0.812 nan 8.230 nan 0.000 0.551 78 H N -0.348 118.770 119.070 0.079 0.000 2.672 78 H HA -0.053 4.500 4.556 -0.004 0.000 0.325 78 H C -0.716 174.635 175.328 0.038 0.000 1.158 78 H CA 0.680 56.755 56.048 0.046 0.000 1.134 78 H CB -1.794 27.991 29.762 0.039 0.000 1.553 78 H HN 0.490 nan 8.280 nan 0.000 0.419 79 L N -3.392 117.873 121.223 0.071 0.000 2.582 79 L HA 0.677 5.016 4.340 -0.003 0.000 0.257 79 L C -0.024 176.851 176.870 0.008 0.000 0.974 79 L CA -0.989 53.881 54.840 0.049 0.000 0.851 79 L CB 1.863 43.954 42.059 0.054 0.000 1.424 79 L HN 0.054 nan 8.230 nan 0.000 0.412 80 S N -0.279 115.416 115.700 -0.009 0.000 2.562 80 S HA 0.217 4.686 4.470 -0.003 0.000 0.281 80 S C 1.208 175.745 174.600 -0.106 0.000 1.333 80 S CA -0.185 57.985 58.200 -0.049 0.000 1.052 80 S CB 0.527 63.705 63.200 -0.035 0.000 0.884 80 S HN 0.797 nan 8.310 nan 0.000 0.506 81 c N 3.278 121.744 118.600 -0.223 0.000 2.419 81 c HA -0.047 4.521 4.570 -0.003 0.000 0.283 81 c C 2.946 176.799 174.090 -0.396 0.000 1.373 81 c CA 1.007 57.059 56.329 -0.461 0.000 1.781 81 c CB -1.904 39.950 42.510 -1.093 0.000 1.886 81 c HN 1.025 nan 8.230 nan 0.000 0.520 82 S N 1.730 117.293 115.700 -0.228 0.000 2.419 82 S HA -0.090 4.378 4.470 -0.003 0.000 0.233 82 S C 1.895 176.480 174.600 -0.024 0.000 1.016 82 S CA 1.321 59.468 58.200 -0.089 0.000 0.974 82 S CB -0.425 62.752 63.200 -0.039 0.000 0.786 82 S HN 0.617 nan 8.310 nan 0.000 0.492 83 A N 1.444 124.249 122.820 -0.026 0.000 2.067 83 A HA 0.266 4.584 4.320 -0.003 0.000 0.219 83 A C 1.990 179.602 177.584 0.047 0.000 1.158 83 A CA 0.950 52.996 52.037 0.015 0.000 0.661 83 A CB -0.636 18.373 19.000 0.016 0.000 0.801 83 A HN 0.615 nan 8.150 nan 0.000 0.452 84 L N -1.045 120.205 121.223 0.045 0.000 2.629 84 L HA 0.245 4.584 4.340 -0.003 0.000 0.230 84 L C 0.909 177.881 176.870 0.170 0.000 1.151 84 L CA -0.002 54.906 54.840 0.114 0.000 0.924 84 L CB 0.052 42.186 42.059 0.125 0.000 1.137 84 L HN 0.270 nan 8.230 nan 0.000 0.457 85 L N -0.707 120.600 121.223 0.140 0.000 2.959 85 L HA 0.219 4.557 4.340 -0.003 0.000 0.259 85 L C 0.351 177.295 176.870 0.124 0.000 1.185 85 L CA -0.134 54.805 54.840 0.165 0.000 0.998 85 L CB 0.279 42.441 42.059 0.172 0.000 1.337 85 L HN 0.245 nan 8.230 nan 0.000 0.555 86 Q N 0.024 119.890 119.800 0.109 0.000 2.221 86 Q HA 0.126 4.464 4.340 -0.003 0.000 0.242 86 Q C 0.198 176.251 176.000 0.088 0.000 0.940 86 Q CA -0.282 55.570 55.803 0.081 0.000 0.896 86 Q CB 1.443 30.219 28.738 0.063 0.000 1.226 86 Q HN 0.018 nan 8.270 nan 0.000 0.463 87 D N 0.316 120.746 120.400 0.050 0.000 2.219 87 D HA -0.114 4.524 4.640 -0.003 0.000 0.205 87 D C 0.366 176.707 176.300 0.068 0.000 0.970 87 D CA 0.911 54.928 54.000 0.027 0.000 0.851 87 D CB 0.186 40.959 40.800 -0.045 0.000 0.943 87 D HN 0.379 nan 8.370 nan 0.000 0.488 88 N N 1.403 120.139 118.700 0.060 0.000 2.406 88 N HA 0.029 4.767 4.740 -0.003 0.000 0.251 88 N C 1.010 176.569 175.510 0.082 0.000 1.069 88 N CA -0.145 52.944 53.050 0.065 0.000 0.947 88 N CB 0.893 39.402 38.487 0.036 0.000 1.111 88 N HN 0.114 nan 8.380 nan 0.000 0.497 89 I N 1.573 122.192 120.570 0.081 0.000 3.684 89 I HA 0.147 4.316 4.170 -0.003 0.000 0.304 89 I C 1.611 177.764 176.117 0.060 0.000 1.278 89 I CA -0.100 61.244 61.300 0.074 0.000 1.272 89 I CB -0.014 37.952 38.000 -0.057 0.000 1.029 89 I HN 0.332 nan 8.210 nan 0.000 0.458 90 A N 1.961 124.800 122.820 0.032 0.000 1.927 90 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 90 A C 1.913 179.508 177.584 0.018 0.000 1.185 90 A CA 2.437 54.480 52.037 0.011 0.000 0.639 90 A CB -0.656 18.349 19.000 0.007 0.000 0.820 90 A HN 0.511 nan 8.150 nan 0.000 0.451 91 D N -0.516 119.908 120.400 0.041 0.000 2.183 91 D HA 0.065 4.703 4.640 -0.003 0.000 0.203 91 D C 2.221 178.557 176.300 0.060 0.000 0.969 91 D CA 1.290 55.317 54.000 0.045 0.000 0.842 91 D CB -0.341 40.490 40.800 0.051 0.000 0.957 91 D HN 0.436 nan 8.370 nan 0.000 0.484 92 A N 0.480 123.359 122.820 0.098 0.000 1.898 92 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 92 A C 2.478 180.127 177.584 0.109 0.000 1.181 92 A CA 0.887 53.001 52.037 0.129 0.000 0.620 92 A CB -0.623 18.501 19.000 0.206 0.000 0.819 92 A HN 0.124 nan 8.150 nan 0.000 0.442 93 V N -0.139 119.817 119.914 0.070 0.000 2.358 93 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 93 V C 3.050 179.049 176.094 -0.158 0.000 1.047 93 V CA 1.885 64.157 62.300 -0.047 0.000 1.035 93 V CB -1.078 30.691 31.823 -0.091 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.284 121.479 122.820 -0.094 0.000 1.902 94 A HA -0.284 4.034 4.320 -0.003 0.000 0.217 94 A C 2.379 179.919 177.584 -0.074 0.000 1.181 94 A CA 2.063 54.043 52.037 -0.095 0.000 0.623 94 A CB -1.133 17.847 19.000 -0.033 0.000 0.818 94 A HN 0.608 nan 8.150 nan 0.000 0.443 95 c N -0.867 117.716 118.600 -0.030 0.000 2.446 95 c HA 0.290 4.858 4.570 -0.003 0.000 0.279 95 c C 3.051 177.077 174.090 -0.107 0.000 1.366 95 c CA 0.801 57.119 56.329 -0.018 0.000 1.763 95 c CB -1.288 41.248 42.510 0.044 0.000 1.929 95 c HN 0.645 nan 8.230 nan 0.000 0.509 96 A N 0.347 123.094 122.820 -0.122 0.000 1.929 96 A HA -0.078 4.240 4.320 -0.003 0.000 0.216 96 A C 2.223 179.724 177.584 -0.138 0.000 1.176 96 A CA 1.349 53.287 52.037 -0.165 0.000 0.628 96 A CB -0.494 18.229 19.000 -0.463 0.000 0.816 96 A HN 0.712 nan 8.150 nan 0.000 0.444 97 K N -0.694 119.561 120.400 -0.241 0.000 2.097 97 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 97 K C 2.281 178.905 176.600 0.039 0.000 1.049 97 K CA 1.516 57.679 56.287 -0.206 0.000 0.933 97 K CB -0.107 32.055 32.500 -0.564 0.000 0.717 97 K HN 0.343 nan 8.250 nan 0.000 0.442 98 R N 1.254 121.735 120.500 -0.032 0.000 2.075 98 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 98 R C 1.858 178.098 176.300 -0.100 0.000 1.126 98 R CA 1.221 57.333 56.100 0.020 0.000 0.963 98 R CB -0.665 29.680 30.300 0.075 0.000 0.858 98 R HN -0.062 nan 8.270 nan 0.000 0.435 99 V N 0.820 120.482 119.914 -0.421 0.000 2.287 99 V HA -0.232 3.887 4.120 -0.003 0.000 0.248 99 V C 2.213 178.084 176.094 -0.372 0.000 1.053 99 V CA 1.889 63.659 62.300 -0.885 0.000 1.027 99 V CB -0.614 30.470 31.823 -1.231 0.000 0.646 99 V HN 0.458 nan 8.190 nan 0.000 0.447 100 V N -1.816 118.036 119.914 -0.103 0.000 3.510 100 V HA 0.025 4.143 4.120 -0.003 0.000 0.270 100 V C 2.107 178.220 176.094 0.032 0.000 1.201 100 V CA 1.177 63.480 62.300 0.006 0.000 1.166 100 V CB -0.997 30.924 31.823 0.163 0.000 0.825 100 V HN 0.392 nan 8.190 nan 0.000 0.484 101 R N 0.209 120.746 120.500 0.061 0.000 2.275 101 R HA 0.098 4.436 4.340 -0.003 0.000 0.199 101 R C 0.274 176.593 176.300 0.032 0.000 0.989 101 R CA 0.326 56.463 56.100 0.062 0.000 1.016 101 R CB -0.037 30.327 30.300 0.107 0.000 0.918 101 R HN 0.529 nan 8.270 nan 0.000 0.473 102 D N 0.175 120.591 120.400 0.026 0.000 2.344 102 D HA 0.024 4.662 4.640 -0.003 0.000 0.244 102 D C -1.220 175.072 176.300 -0.014 0.000 1.134 102 D CA -1.776 52.241 54.000 0.028 0.000 0.930 102 D CB 0.724 41.568 40.800 0.072 0.000 1.175 102 D HN -0.096 nan 8.370 nan 0.000 0.437 103 P HA -0.258 nan 4.420 nan 0.000 0.217 103 P C 1.118 178.393 177.300 -0.042 0.000 1.151 103 P CA 1.411 64.494 63.100 -0.028 0.000 0.849 103 P CB 0.372 32.058 31.700 -0.024 0.000 0.787 104 Q N -0.295 119.475 119.800 -0.050 0.000 2.297 104 Q HA 0.075 4.413 4.340 -0.003 0.000 0.204 104 Q C 1.190 177.135 176.000 -0.092 0.000 0.962 104 Q CA 0.927 56.694 55.803 -0.061 0.000 0.879 104 Q CB -0.396 28.303 28.738 -0.066 0.000 0.947 104 Q HN 0.257 nan 8.270 nan 0.000 0.462 105 G N 0.860 109.595 108.800 -0.109 0.000 2.552 105 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.265 105 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.265 105 G C 0.405 175.178 174.900 -0.212 0.000 1.234 105 G CA 0.026 45.033 45.100 -0.155 0.000 0.944 105 G HN 0.460 nan 8.290 nan 0.000 0.568 106 I N 1.293 121.647 120.570 -0.361 0.000 3.083 106 I HA 0.009 4.177 4.170 -0.003 0.000 0.273 106 I C 2.562 178.505 176.117 -0.291 0.000 1.297 106 I CA 1.150 62.179 61.300 -0.452 0.000 1.452 106 I CB -0.205 37.108 38.000 -1.145 0.000 1.078 106 I HN 0.480 nan 8.210 nan 0.000 0.484 107 R N 0.405 120.795 120.500 -0.183 0.000 2.357 107 R HA -0.018 4.320 4.340 -0.003 0.000 0.202 107 R C 2.174 178.515 176.300 0.068 0.000 1.047 107 R CA 0.730 56.882 56.100 0.087 0.000 1.034 107 R CB -0.256 30.104 30.300 0.100 0.000 0.875 107 R HN 0.397 nan 8.270 nan 0.000 0.473 108 A N 0.694 123.477 122.820 -0.062 0.000 1.972 108 A HA -0.118 4.201 4.320 -0.003 0.000 0.219 108 A C 0.386 177.900 177.584 -0.116 0.000 1.169 108 A CA 0.549 52.475 52.037 -0.185 0.000 0.635 108 A CB -0.126 18.596 19.000 -0.463 0.000 0.810 108 A HN 0.286 nan 8.150 nan 0.000 0.446 109 W N 0.524 121.821 121.300 -0.004 0.000 2.332 109 W HA 0.365 5.023 4.660 -0.004 0.000 0.306 109 W C 0.768 177.358 176.519 0.119 0.000 1.149 109 W CA -0.660 56.720 57.345 0.057 0.000 1.271 109 W CB 0.966 30.456 29.460 0.050 0.000 1.243 109 W HN 0.056 nan 8.180 nan 0.000 0.459 110 V N 3.555 123.638 119.914 0.282 0.000 2.343 110 V HA -0.321 3.797 4.120 -0.003 0.000 0.247 110 V C 2.331 178.511 176.094 0.142 0.000 1.051 110 V CA 2.385 64.790 62.300 0.174 0.000 1.036 110 V CB -1.327 30.560 31.823 0.107 0.000 0.654 110 V HN 0.699 nan 8.190 nan 0.000 0.451 111 A N -0.518 122.406 122.820 0.173 0.000 1.940 111 A HA -0.292 4.026 4.320 -0.003 0.000 0.219 111 A C 1.951 179.550 177.584 0.025 0.000 1.176 111 A CA 2.092 54.177 52.037 0.080 0.000 0.631 111 A CB -0.951 18.145 19.000 0.159 0.000 0.814 111 A HN 0.754 nan 8.150 nan 0.000 0.446 112 W N 0.611 121.910 121.300 -0.002 0.000 2.355 112 W HA -0.173 4.485 4.660 -0.002 0.000 0.309 112 W C 2.322 178.797 176.519 -0.074 0.000 1.206 112 W CA 1.993 59.304 57.345 -0.056 0.000 1.284 112 W CB -0.182 29.254 29.460 -0.041 0.000 1.145 112 W HN 0.259 nan 8.180 nan 0.000 0.502 113 R N 0.013 120.515 120.500 0.004 0.000 2.081 113 R HA -0.160 4.179 4.340 -0.003 0.000 0.235 113 R C 1.936 178.057 176.300 -0.297 0.000 1.131 113 R CA 1.805 57.788 56.100 -0.195 0.000 0.960 113 R CB -0.663 29.663 30.300 0.045 0.000 0.856 113 R HN 0.175 nan 8.270 nan 0.000 0.436 114 N N 0.188 118.752 118.700 -0.227 0.000 2.300 114 N HA -0.072 4.666 4.740 -0.003 0.000 0.179 114 N C 1.189 176.468 175.510 -0.385 0.000 1.016 114 N CA 1.090 53.986 53.050 -0.257 0.000 0.876 114 N CB 0.125 38.490 38.487 -0.204 0.000 0.979 114 N HN 0.274 nan 8.380 nan 0.000 0.432 115 R N -1.294 118.901 120.500 -0.508 0.000 2.446 115 R HA 0.338 4.676 4.340 -0.003 0.000 0.254 115 R C 0.830 176.825 176.300 -0.508 0.000 0.918 115 R CA 0.138 55.831 56.100 -0.677 0.000 1.069 115 R CB 0.439 29.930 30.300 -1.348 0.000 1.194 115 R HN 0.197 nan 8.270 nan 0.000 0.534 116 c N -0.076 118.159 118.600 -0.609 0.000 2.854 116 c HA 0.116 4.684 4.570 -0.003 0.000 0.524 116 c C 1.120 174.753 174.090 -0.761 0.000 1.332 116 c CA -0.365 55.595 56.329 -0.614 0.000 2.553 116 c CB -0.028 42.033 42.510 -0.750 0.000 3.360 116 c HN 0.398 nan 8.230 nan 0.000 0.541 117 Q N 2.217 121.253 119.800 -1.273 0.000 2.308 117 Q HA -0.028 4.311 4.340 -0.003 0.000 0.313 117 Q C 0.116 175.856 176.000 -0.432 0.000 1.075 117 Q CA 1.158 56.340 55.803 -1.034 0.000 0.995 117 Q CB -0.279 27.845 28.738 -1.024 0.000 1.107 117 Q HN 0.669 nan 8.270 nan 0.000 0.380 118 N N 1.477 120.032 118.700 -0.240 0.000 2.828 118 N HA -0.233 4.505 4.740 -0.003 0.000 0.248 118 N C -0.749 174.701 175.510 -0.100 0.000 1.044 118 N CA 0.672 53.649 53.050 -0.123 0.000 0.851 118 N CB -0.378 38.043 38.487 -0.111 0.000 1.136 118 N HN 0.550 nan 8.380 nan 0.000 0.572 119 R N 0.548 120.980 120.500 -0.113 0.000 2.828 119 R HA 0.278 4.617 4.340 -0.003 0.000 0.264 119 R C -0.912 175.385 176.300 -0.004 0.000 1.022 119 R CA -0.701 55.362 56.100 -0.062 0.000 1.021 119 R CB 0.898 31.150 30.300 -0.081 0.000 1.163 119 R HN 0.008 nan 8.270 nan 0.000 0.494 120 D N 1.661 122.073 120.400 0.019 0.000 2.339 120 D HA 0.055 4.694 4.640 -0.003 0.000 0.256 120 D C 0.318 176.678 176.300 0.100 0.000 1.214 120 D CA 0.198 54.225 54.000 0.046 0.000 0.877 120 D CB 1.225 42.041 40.800 0.027 0.000 1.111 120 D HN 0.354 nan 8.370 nan 0.000 0.478 121 V N 1.868 121.874 119.914 0.154 0.000 3.176 121 V HA 0.278 4.396 4.120 -0.003 0.000 0.332 121 V C 1.770 178.027 176.094 0.272 0.000 1.414 121 V CA -0.333 62.161 62.300 0.322 0.000 1.133 121 V CB -0.039 32.008 31.823 0.374 0.000 1.088 121 V HN 0.305 nan 8.190 nan 0.000 0.473 122 R N 1.833 122.409 120.500 0.126 0.000 2.152 122 R HA -0.155 4.183 4.340 -0.003 0.000 0.232 122 R C 2.403 178.730 176.300 0.045 0.000 1.117 122 R CA 2.091 58.246 56.100 0.092 0.000 0.981 122 R CB -0.345 29.988 30.300 0.055 0.000 0.870 122 R HN 0.897 nan 8.270 nan 0.000 0.451 123 Q N -0.615 119.150 119.800 -0.058 0.000 2.181 123 Q HA -0.230 4.109 4.340 -0.003 0.000 0.205 123 Q C 1.054 176.959 176.000 -0.157 0.000 0.980 123 Q CA 1.672 57.377 55.803 -0.163 0.000 0.862 123 Q CB -0.531 28.024 28.738 -0.305 0.000 0.905 123 Q HN 0.398 nan 8.270 nan 0.000 0.429 124 Y N 1.125 121.484 120.300 0.098 0.000 2.403 124 Y HA -0.098 4.451 4.550 -0.003 0.000 0.291 124 Y C 2.077 178.034 175.900 0.094 0.000 1.143 124 Y CA 1.227 59.399 58.100 0.121 0.000 1.257 124 Y CB 0.217 38.775 38.460 0.162 0.000 0.984 124 Y HN 0.259 nan 8.280 nan 0.000 0.550 125 V N -4.345 115.680 119.914 0.184 0.000 3.398 125 V HA 0.231 4.349 4.120 -0.003 0.000 0.298 125 V C 0.224 176.363 176.094 0.074 0.000 1.496 125 V CA -0.473 61.901 62.300 0.125 0.000 1.044 125 V CB -0.057 31.843 31.823 0.129 0.000 0.880 125 V HN -0.102 nan 8.190 nan 0.000 0.443 126 Q N 2.001 121.833 119.800 0.054 0.000 2.311 126 Q HA 0.437 4.776 4.340 -0.003 0.000 0.272 126 Q C 1.396 177.411 176.000 0.026 0.000 1.012 126 Q CA 1.364 57.187 55.803 0.032 0.000 0.891 126 Q CB 0.753 29.500 28.738 0.015 0.000 1.201 126 Q HN 0.955 nan 8.270 nan 0.000 0.391 127 G N 1.563 110.377 108.800 0.023 0.000 2.217 127 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.246 127 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.246 127 G C 0.836 175.747 174.900 0.019 0.000 0.990 127 G CA 0.125 45.236 45.100 0.018 0.000 0.627 127 G HN 0.642 nan 8.290 nan 0.000 0.522 128 c N 1.189 119.804 118.600 0.026 0.000 2.539 128 c HA 0.514 5.082 4.570 -0.003 0.000 0.268 128 c C 2.318 176.420 174.090 0.019 0.000 1.395 128 c CA 0.737 57.079 56.329 0.021 0.000 1.757 128 c CB -0.968 41.557 42.510 0.026 0.000 1.851 128 c HN 2.107 nan 8.230 nan 0.000 0.545 129 G N 1.472 110.285 108.800 0.022 0.000 2.295 129 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.287 129 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.287 129 G C 0.008 174.921 174.900 0.023 0.000 1.055 129 G CA 0.588 45.701 45.100 0.020 0.000 0.922 129 G HN 0.917 nan 8.290 nan 0.000 0.503 130 V N 0.000 119.932 119.914 0.030 0.000 2.409 130 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 130 V CA 0.000 62.321 62.300 0.034 0.000 1.235 130 V CB 0.000 31.846 31.823 0.039 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556