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 1laa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STEYGIFQIN 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 0.000 176.591 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 1 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 2 V N 4.490 124.394 119.914 -0.016 0.000 2.350 2 V HA 0.425 4.548 4.120 0.005 0.000 0.276 2 V C -0.251 175.886 176.094 0.072 0.000 1.028 2 V CA -0.582 61.766 62.300 0.080 0.000 0.860 2 V CB 0.305 32.164 31.823 0.059 0.000 0.990 2 V HN 0.550 nan 8.190 nan 0.000 0.453 3 F N 2.448 122.407 119.950 0.014 0.000 2.406 3 F HA 0.318 4.847 4.527 0.004 0.000 0.327 3 F C 1.171 176.947 175.800 -0.041 0.000 1.153 3 F CA -0.109 57.864 58.000 -0.043 0.000 1.218 3 F CB 0.648 39.578 39.000 -0.117 0.000 1.215 3 F HN 0.464 nan 8.300 nan 0.000 0.570 4 E N 1.516 121.787 120.200 0.118 0.000 2.283 4 E HA 0.181 4.534 4.350 0.005 0.000 0.271 4 E C 0.933 177.482 176.600 -0.085 0.000 1.031 4 E CA -0.609 55.815 56.400 0.040 0.000 0.868 4 E CB 1.373 31.084 29.700 0.018 0.000 1.094 4 E HN 0.564 nan 8.360 nan 0.000 0.401 5 R N 1.440 121.851 120.500 -0.148 0.000 2.122 5 R HA -0.222 4.121 4.340 0.005 0.000 0.236 5 R C 1.863 178.048 176.300 -0.191 0.000 1.129 5 R CA 2.398 58.319 56.100 -0.298 0.000 0.925 5 R CB -0.450 29.820 30.300 -0.050 0.000 0.850 5 R HN 0.639 nan 8.270 nan 0.000 0.431 6 c N 0.459 119.016 118.600 -0.072 0.000 2.432 6 c HA -0.014 4.560 4.570 0.005 0.000 0.280 6 c C 2.512 176.585 174.090 -0.028 0.000 1.353 6 c CA 0.580 56.885 56.329 -0.041 0.000 1.766 6 c CB -0.822 41.681 42.510 -0.012 0.000 1.924 6 c HN 0.656 nan 8.230 nan 0.000 0.509 7 E N 0.713 120.912 120.200 -0.002 0.000 2.058 7 E HA -0.251 4.102 4.350 0.005 0.000 0.194 7 E C 2.051 178.703 176.600 0.086 0.000 0.997 7 E CA 1.221 57.660 56.400 0.066 0.000 0.801 7 E CB -0.177 29.590 29.700 0.111 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.450 8 L N 0.843 122.056 121.223 -0.018 0.000 2.056 8 L HA -0.057 4.286 4.340 0.005 0.000 0.207 8 L C 2.296 179.034 176.870 -0.221 0.000 1.078 8 L CA 2.126 56.785 54.840 -0.301 0.000 0.749 8 L CB -0.765 40.929 42.059 -0.608 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.188 122.542 122.820 -0.151 0.000 1.892 9 A HA -0.263 4.060 4.320 0.005 0.000 0.218 9 A C 2.436 179.992 177.584 -0.048 0.000 1.188 9 A CA 2.117 54.109 52.037 -0.075 0.000 0.631 9 A CB -0.614 18.367 19.000 -0.032 0.000 0.822 9 A HN 0.524 nan 8.150 nan 0.000 0.447 10 R N -1.170 119.311 120.500 -0.031 0.000 2.092 10 R HA -0.072 4.271 4.340 0.005 0.000 0.231 10 R C 2.268 178.555 176.300 -0.022 0.000 1.119 10 R CA 1.686 57.777 56.100 -0.015 0.000 0.970 10 R CB -0.704 29.597 30.300 0.001 0.000 0.864 10 R HN 0.565 nan 8.270 nan 0.000 0.440 11 T N 1.743 116.281 114.554 -0.027 0.000 2.746 11 T HA -0.081 4.272 4.350 0.005 0.000 0.267 11 T C 1.911 176.560 174.700 -0.085 0.000 1.039 11 T CA 0.998 63.080 62.100 -0.030 0.000 1.142 11 T CB -0.124 68.745 68.868 0.002 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.444 12 L N 0.851 121.997 121.223 -0.128 0.000 2.056 12 L HA -0.080 4.263 4.340 0.005 0.000 0.207 12 L C 2.806 179.607 176.870 -0.115 0.000 1.078 12 L CA 1.266 56.013 54.840 -0.154 0.000 0.749 12 L CB -0.540 41.425 42.059 -0.158 0.000 0.901 12 L HN 0.228 nan 8.230 nan 0.000 0.433 13 K N 0.778 121.141 120.400 -0.062 0.000 2.032 13 K HA -0.244 4.079 4.320 0.005 0.000 0.209 13 K C 2.292 178.873 176.600 -0.032 0.000 1.048 13 K CA 1.577 57.847 56.287 -0.028 0.000 0.927 13 K CB -0.117 32.378 32.500 -0.008 0.000 0.712 13 K HN 0.152 nan 8.250 nan 0.000 0.441 14 R N 0.434 120.914 120.500 -0.033 0.000 2.105 14 R HA -0.032 4.311 4.340 0.005 0.000 0.239 14 R C 2.117 178.391 176.300 -0.043 0.000 1.135 14 R CA 1.165 57.248 56.100 -0.027 0.000 0.967 14 R CB -0.131 30.158 30.300 -0.019 0.000 0.861 14 R HN 0.265 nan 8.270 nan 0.000 0.442 15 L N -0.316 120.864 121.223 -0.072 0.000 2.627 15 L HA 0.142 4.485 4.340 0.005 0.000 0.233 15 L C 0.903 177.699 176.870 -0.124 0.000 1.144 15 L CA 0.478 55.258 54.840 -0.100 0.000 0.892 15 L CB 0.273 42.253 42.059 -0.131 0.000 1.039 15 L HN 0.511 nan 8.230 nan 0.000 0.442 16 G N -0.553 108.195 108.800 -0.086 0.000 2.137 16 G HA2 -0.270 3.693 3.960 0.005 0.000 0.237 16 G HA3 -0.270 3.693 3.960 0.005 0.000 0.237 16 G C 0.741 175.604 174.900 -0.063 0.000 1.002 16 G CA 0.134 45.205 45.100 -0.049 0.000 0.702 16 G HN 0.155 nan 8.290 nan 0.000 0.515 17 M N 0.153 119.668 119.600 -0.141 0.000 2.514 17 M HA 0.144 4.627 4.480 0.005 0.000 0.258 17 M C 0.852 177.220 176.300 0.112 0.000 1.119 17 M CA 0.325 55.503 55.300 -0.203 0.000 1.111 17 M CB -0.425 31.814 32.600 -0.602 0.000 1.390 17 M HN 0.304 nan 8.290 nan 0.000 0.475 18 D N 0.824 121.291 120.400 0.113 0.000 2.338 18 D HA 0.357 5.000 4.640 0.005 0.000 0.255 18 D C 1.146 177.554 176.300 0.179 0.000 1.237 18 D CA 1.225 55.328 54.000 0.172 0.000 0.883 18 D CB 0.326 41.189 40.800 0.104 0.000 1.087 18 D HN 0.520 nan 8.370 nan 0.000 0.485 19 G N 3.487 112.414 108.800 0.213 0.000 2.157 19 G HA2 -0.325 3.638 3.960 0.005 0.000 0.248 19 G HA3 -0.325 3.638 3.960 0.005 0.000 0.248 19 G C 0.183 175.178 174.900 0.158 0.000 0.979 19 G CA 0.140 45.325 45.100 0.142 0.000 0.650 19 G HN 0.593 nan 8.290 nan 0.000 0.529 20 Y N 2.369 122.772 120.300 0.172 0.000 2.605 20 Y HA 0.390 4.943 4.550 0.005 0.000 0.336 20 Y C 1.400 177.376 175.900 0.127 0.000 1.111 20 Y CA 0.316 58.505 58.100 0.149 0.000 1.422 20 Y CB 0.352 38.922 38.460 0.183 0.000 1.193 20 Y HN 0.320 nan 8.280 nan 0.000 0.526 21 R N 4.059 124.298 120.500 -0.435 0.000 3.531 21 R HA -0.191 4.152 4.340 0.005 0.000 0.280 21 R C 0.960 177.179 176.300 -0.135 0.000 1.130 21 R CA 0.902 56.824 56.100 -0.296 0.000 0.757 21 R CB -2.195 27.970 30.300 -0.227 0.000 1.218 21 R HN 1.443 nan 8.270 nan 0.000 0.454 22 G N -0.678 108.070 108.800 -0.087 0.000 2.162 22 G HA2 -0.326 3.637 3.960 0.005 0.000 0.260 22 G HA3 -0.326 3.637 3.960 0.005 0.000 0.260 22 G C 0.249 175.115 174.900 -0.057 0.000 0.976 22 G CA 0.327 45.392 45.100 -0.058 0.000 0.655 22 G HN 0.401 nan 8.290 nan 0.000 0.533 23 I N 2.469 123.010 120.570 -0.048 0.000 2.312 23 I HA 0.390 4.563 4.170 0.005 0.000 0.290 23 I C 1.153 177.260 176.117 -0.016 0.000 1.008 23 I CA -0.295 60.910 61.300 -0.158 0.000 1.226 23 I CB 1.534 39.254 38.000 -0.467 0.000 1.371 23 I HN 0.320 nan 8.210 nan 0.000 0.468 24 S N 6.141 121.836 115.700 -0.009 0.000 2.579 24 S HA 0.159 4.632 4.470 0.005 0.000 0.275 24 S C 1.270 175.979 174.600 0.182 0.000 1.345 24 S CA -0.607 57.647 58.200 0.091 0.000 1.031 24 S CB 1.131 64.378 63.200 0.079 0.000 0.892 24 S HN 0.679 nan 8.310 nan 0.000 0.529 25 L N 1.724 123.092 121.223 0.242 0.000 2.043 25 L HA -0.197 4.146 4.340 0.005 0.000 0.212 25 L C 2.916 179.932 176.870 0.243 0.000 1.075 25 L CA 2.102 57.115 54.840 0.289 0.000 0.752 25 L CB -1.298 40.862 42.059 0.168 0.000 0.891 25 L HN 1.022 nan 8.230 nan 0.000 0.432 26 A N -0.235 122.697 122.820 0.186 0.000 1.948 26 A HA -0.265 4.058 4.320 0.005 0.000 0.220 26 A C 1.959 179.645 177.584 0.170 0.000 1.177 26 A CA 2.080 54.238 52.037 0.203 0.000 0.636 26 A CB -0.608 18.515 19.000 0.205 0.000 0.815 26 A HN 0.548 nan 8.150 nan 0.000 0.449 27 N N -1.392 117.384 118.700 0.126 0.000 2.216 27 N HA -0.139 4.604 4.740 0.005 0.000 0.183 27 N C 1.594 177.119 175.510 0.025 0.000 1.017 27 N CA 1.272 54.384 53.050 0.104 0.000 0.861 27 N CB -0.340 38.145 38.487 -0.002 0.000 0.986 27 N HN 0.779 nan 8.380 nan 0.000 0.428 28 W N 1.053 122.354 121.300 0.001 0.000 2.402 28 W HA 0.058 4.720 4.660 0.004 0.000 0.286 28 W C 2.350 178.879 176.519 0.016 0.000 1.221 28 W CA 0.113 57.425 57.345 -0.055 0.000 1.257 28 W CB -0.076 29.342 29.460 -0.069 0.000 1.120 28 W HN -0.006 nan 8.180 nan 0.000 0.551 29 M N -0.890 118.849 119.600 0.232 0.000 2.132 29 M HA -0.176 4.307 4.480 0.005 0.000 0.263 29 M C 2.218 178.479 176.300 -0.065 0.000 1.065 29 M CA 1.156 56.536 55.300 0.134 0.000 1.122 29 M CB -1.883 30.802 32.600 0.142 0.000 1.365 29 M HN 0.177 nan 8.290 nan 0.000 0.411 30 c N 0.777 119.176 118.600 -0.334 0.000 2.413 30 c HA -0.170 4.403 4.570 0.005 0.000 0.276 30 c C 2.818 176.878 174.090 -0.050 0.000 1.248 30 c CA 0.929 56.898 56.329 -0.601 0.000 1.742 30 c CB -1.244 41.028 42.510 -0.398 0.000 2.017 30 c HN 0.519 nan 8.230 nan 0.000 0.481 31 L N 2.043 123.320 121.223 0.090 0.000 1.994 31 L HA 0.071 4.415 4.340 0.005 0.000 0.208 31 L C 2.689 179.600 176.870 0.068 0.000 1.071 31 L CA 2.681 57.584 54.840 0.105 0.000 0.745 31 L CB -1.077 40.961 42.059 -0.036 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.564 122.333 122.820 0.128 0.000 1.940 32 A HA -0.270 4.053 4.320 0.005 0.000 0.219 32 A C 2.297 179.778 177.584 -0.171 0.000 1.176 32 A CA 2.001 54.052 52.037 0.024 0.000 0.631 32 A CB -0.656 18.383 19.000 0.065 0.000 0.814 32 A HN 0.489 nan 8.150 nan 0.000 0.446 33 K N -0.512 119.698 120.400 -0.317 0.000 1.978 33 K HA -0.193 4.130 4.320 0.005 0.000 0.214 33 K C 1.547 177.700 176.600 -0.745 0.000 1.049 33 K CA 2.186 57.958 56.287 -0.857 0.000 0.939 33 K CB -0.763 31.250 32.500 -0.811 0.000 0.721 33 K HN 0.630 nan 8.250 nan 0.000 0.441 34 W N 0.984 122.186 121.300 -0.162 0.000 2.584 34 W HA 0.044 4.706 4.660 0.002 0.000 0.264 34 W C 2.071 178.557 176.519 -0.054 0.000 1.264 34 W CA 0.145 57.436 57.345 -0.089 0.000 1.306 34 W CB 0.221 29.649 29.460 -0.053 0.000 1.110 34 W HN 0.160 nan 8.180 nan 0.000 0.606 35 E N -0.218 120.035 120.200 0.088 0.000 2.051 35 E HA -0.098 4.255 4.350 0.005 0.000 0.189 35 E C 2.032 178.645 176.600 0.022 0.000 0.979 35 E CA 1.811 58.262 56.400 0.085 0.000 0.803 35 E CB -0.517 29.227 29.700 0.073 0.000 0.761 35 E HN 0.285 nan 8.360 nan 0.000 0.451 36 S N -2.044 113.614 115.700 -0.070 0.000 2.733 36 S HA 0.314 4.788 4.470 0.005 0.000 0.247 36 S C 1.304 175.814 174.600 -0.149 0.000 1.043 36 S CA 0.435 58.588 58.200 -0.078 0.000 1.066 36 S CB 0.972 64.134 63.200 -0.063 0.000 1.045 36 S HN 0.245 nan 8.310 nan 0.000 0.586 37 G N 1.565 110.175 108.800 -0.315 0.000 2.273 37 G HA2 -0.308 3.655 3.960 0.005 0.000 0.280 37 G HA3 -0.308 3.655 3.960 0.005 0.000 0.280 37 G C 0.165 174.858 174.900 -0.345 0.000 1.047 37 G CA 0.057 44.881 45.100 -0.459 0.000 0.869 37 G HN 0.887 nan 8.290 nan 0.000 0.502 38 Y N -3.186 117.046 120.300 -0.113 0.000 3.589 38 Y HA -0.196 4.358 4.550 0.006 0.000 0.218 38 Y C 0.764 176.665 175.900 0.002 0.000 1.234 38 Y CA 0.496 58.542 58.100 -0.090 0.000 1.576 38 Y CB -2.220 36.219 38.460 -0.035 0.000 1.487 38 Y HN 0.714 nan 8.280 nan 0.000 0.616 39 N N 0.513 119.254 118.700 0.069 0.000 2.446 39 N HA 0.313 5.057 4.740 0.005 0.000 0.265 39 N C 0.915 176.457 175.510 0.053 0.000 0.975 39 N CA 0.170 53.265 53.050 0.075 0.000 0.928 39 N CB 1.201 39.707 38.487 0.031 0.000 1.160 39 N HN 0.213 nan 8.380 nan 0.000 0.495 40 T N 1.235 115.843 114.554 0.090 0.000 3.007 40 T HA -0.031 4.322 4.350 0.005 0.000 0.270 40 T C 1.159 175.900 174.700 0.068 0.000 1.107 40 T CA 0.966 63.107 62.100 0.069 0.000 1.118 40 T CB -0.030 68.904 68.868 0.109 0.000 0.889 40 T HN 0.481 nan 8.240 nan 0.000 0.506 41 R N 1.372 121.908 120.500 0.061 0.000 2.297 41 R HA 0.528 4.871 4.340 0.005 0.000 0.197 41 R C 1.111 177.448 176.300 0.062 0.000 0.943 41 R CA 0.287 56.425 56.100 0.063 0.000 1.038 41 R CB -0.126 30.201 30.300 0.044 0.000 0.957 41 R HN 0.447 nan 8.270 nan 0.000 0.484 42 A N 1.665 124.516 122.820 0.051 0.000 2.540 42 A HA 0.244 4.567 4.320 0.005 0.000 0.239 42 A C 0.338 177.942 177.584 0.033 0.000 1.061 42 A CA 0.405 52.465 52.037 0.037 0.000 0.758 42 A CB 0.010 19.027 19.000 0.029 0.000 0.991 42 A HN 0.312 nan 8.150 nan 0.000 0.502 43 T N -0.182 114.368 114.554 -0.007 0.000 2.909 43 T HA 0.599 4.952 4.350 0.005 0.000 0.299 43 T C -0.888 173.778 174.700 -0.056 0.000 1.073 43 T CA -0.828 61.214 62.100 -0.098 0.000 0.999 43 T CB 1.469 70.239 68.868 -0.163 0.000 1.098 43 T HN 0.748 nan 8.240 nan 0.000 0.477 44 N N 1.169 119.826 118.700 -0.071 0.000 2.519 44 N HA 0.384 5.127 4.740 0.005 0.000 0.286 44 N C -1.664 173.854 175.510 0.014 0.000 1.079 44 N CA -0.737 52.313 53.050 -0.000 0.000 0.878 44 N CB 1.133 39.634 38.487 0.023 0.000 1.375 44 N HN 0.754 nan 8.380 nan 0.000 0.514 45 Y N 3.354 123.612 120.300 -0.071 0.000 2.304 45 Y HA 0.430 4.982 4.550 0.004 0.000 0.328 45 Y C -0.665 175.225 175.900 -0.017 0.000 1.123 45 Y CA -0.549 57.519 58.100 -0.054 0.000 1.218 45 Y CB 0.781 39.216 38.460 -0.042 0.000 1.207 45 Y HN 0.493 nan 8.280 nan 0.000 0.495 46 N N 5.866 124.157 118.700 -0.681 0.000 2.621 46 N HA 0.273 5.016 4.740 0.005 0.000 0.237 46 N C 0.334 175.341 175.510 -0.838 0.000 0.997 46 N CA 0.240 52.982 53.050 -0.514 0.000 0.918 46 N CB 1.772 40.111 38.487 -0.246 0.000 1.122 46 N HN 0.881 nan 8.380 nan 0.000 0.510 47 A N 2.197 124.587 122.820 -0.717 0.000 1.978 47 A HA -0.116 4.207 4.320 0.005 0.000 0.220 47 A C 2.084 179.547 177.584 -0.202 0.000 1.170 47 A CA 2.071 53.850 52.037 -0.431 0.000 0.636 47 A CB -0.689 18.267 19.000 -0.073 0.000 0.810 47 A HN 0.634 nan 8.150 nan 0.000 0.448 48 G N 0.242 108.941 108.800 -0.168 0.000 2.422 48 G HA2 -0.215 3.748 3.960 0.005 0.000 0.218 48 G HA3 -0.215 3.748 3.960 0.005 0.000 0.218 48 G C 1.041 175.893 174.900 -0.081 0.000 1.146 48 G CA 1.466 46.512 45.100 -0.090 0.000 0.769 48 G HN 0.721 nan 8.290 nan 0.000 0.547 49 D N -1.777 118.553 120.400 -0.116 0.000 2.503 49 D HA 0.070 4.713 4.640 0.005 0.000 0.218 49 D C 0.990 177.250 176.300 -0.066 0.000 1.183 49 D CA -0.468 53.487 54.000 -0.074 0.000 0.827 49 D CB -0.183 40.583 40.800 -0.057 0.000 1.034 49 D HN 0.277 nan 8.370 nan 0.000 0.510 50 R N -0.041 120.398 120.500 -0.101 0.000 3.878 50 R HA -0.143 4.200 4.340 0.005 0.000 0.330 50 R C -0.103 176.259 176.300 0.102 0.000 1.186 50 R CA 1.007 57.135 56.100 0.047 0.000 0.885 50 R CB -2.740 27.626 30.300 0.109 0.000 1.377 50 R HN 0.493 nan 8.270 nan 0.000 0.523 51 S N -1.103 114.583 115.700 -0.024 0.000 2.681 51 S HA 0.754 5.227 4.470 0.005 0.000 0.299 51 S C 0.114 174.763 174.600 0.081 0.000 1.113 51 S CA -0.570 57.665 58.200 0.058 0.000 1.013 51 S CB 2.773 65.984 63.200 0.018 0.000 1.076 51 S HN 0.098 nan 8.310 nan 0.000 0.534 52 T N 1.300 115.941 114.554 0.144 0.000 2.900 52 T HA 0.502 4.855 4.350 0.005 0.000 0.295 52 T C -1.202 173.487 174.700 -0.020 0.000 1.044 52 T CA -0.695 61.417 62.100 0.019 0.000 0.995 52 T CB 1.564 70.372 68.868 -0.100 0.000 1.072 52 T HN 0.728 nan 8.240 nan 0.000 0.473 53 E N 0.983 121.124 120.200 -0.097 0.000 2.179 53 E HA 0.490 4.843 4.350 0.005 0.000 0.275 53 E C -1.402 175.148 176.600 -0.083 0.000 0.945 53 E CA -0.677 55.762 56.400 0.065 0.000 0.792 53 E CB 1.539 31.321 29.700 0.137 0.000 1.125 53 E HN 0.529 nan 8.360 nan 0.000 0.397 54 Y N 0.845 121.250 120.300 0.175 0.000 2.376 54 Y HA 0.531 5.084 4.550 0.006 0.000 0.340 54 Y C 0.783 176.762 175.900 0.131 0.000 0.965 54 Y CA -0.119 58.065 58.100 0.140 0.000 1.078 54 Y CB 2.251 40.790 38.460 0.131 0.000 1.193 54 Y HN 0.798 nan 8.280 nan 0.000 0.452 55 G N 1.945 110.886 108.800 0.234 0.000 2.681 55 G HA2 -0.299 3.664 3.960 0.005 0.000 0.220 55 G HA3 -0.299 3.664 3.960 0.005 0.000 0.220 55 G C 0.611 175.531 174.900 0.034 0.000 1.353 55 G CA -0.062 45.115 45.100 0.128 0.000 0.872 55 G HN 0.857 nan 8.290 nan 0.000 0.557 56 I N -0.901 119.605 120.570 -0.106 0.000 2.335 56 I HA -0.013 4.160 4.170 0.005 0.000 0.251 56 I C 1.905 177.774 176.117 -0.414 0.000 1.129 56 I CA 1.761 62.876 61.300 -0.308 0.000 1.402 56 I CB -0.139 37.568 38.000 -0.489 0.000 1.069 56 I HN 0.370 nan 8.210 nan 0.000 0.424 57 F N 0.742 120.717 119.950 0.040 0.000 2.664 57 F HA 0.223 4.753 4.527 0.006 0.000 0.303 57 F C 0.712 176.625 175.800 0.188 0.000 1.092 57 F CA -0.537 57.469 58.000 0.011 0.000 1.305 57 F CB -0.297 38.710 39.000 0.011 0.000 1.054 57 F HN -0.012 nan 8.300 nan 0.000 0.565 58 Q N 1.231 121.224 119.800 0.320 0.000 2.431 58 Q HA -0.206 4.137 4.340 0.005 0.000 0.344 58 Q C -0.309 175.988 176.000 0.495 0.000 1.384 58 Q CA 0.578 56.591 55.803 0.350 0.000 0.984 58 Q CB -1.495 27.413 28.738 0.284 0.000 1.204 58 Q HN 0.266 nan 8.270 nan 0.000 0.392 59 I N 1.486 122.350 120.570 0.489 0.000 2.416 59 I HA 0.102 4.275 4.170 0.005 0.000 0.288 59 I C 1.248 177.648 176.117 0.473 0.000 1.051 59 I CA -0.120 61.464 61.300 0.472 0.000 1.375 59 I CB 0.862 39.099 38.000 0.394 0.000 1.407 59 I HN 0.259 nan 8.210 nan 0.000 0.516 60 N N 4.013 123.010 118.700 0.494 0.000 2.530 60 N HA 0.024 4.767 4.740 0.005 0.000 0.277 60 N C 0.802 176.536 175.510 0.372 0.000 1.168 60 N CA -0.074 53.225 53.050 0.415 0.000 0.979 60 N CB 1.390 40.095 38.487 0.364 0.000 1.141 60 N HN 0.585 nan 8.380 nan 0.000 0.459 61 S N 2.849 118.731 115.700 0.303 0.000 2.561 61 S HA -0.035 4.438 4.470 0.005 0.000 0.225 61 S C 1.682 176.293 174.600 0.018 0.000 0.977 61 S CA 0.127 58.448 58.200 0.202 0.000 0.926 61 S CB 0.017 63.390 63.200 0.288 0.000 0.769 61 S HN 0.746 nan 8.310 nan 0.000 0.533 62 R N -0.046 120.405 120.500 -0.081 0.000 2.075 62 R HA 0.049 4.392 4.340 0.005 0.000 0.226 62 R C 1.335 177.282 176.300 -0.589 0.000 1.114 62 R CA 1.310 57.191 56.100 -0.366 0.000 0.972 62 R CB -0.185 29.803 30.300 -0.519 0.000 0.869 62 R HN 0.517 nan 8.270 nan 0.000 0.437 63 Y N -2.542 117.544 120.300 -0.356 0.000 2.522 63 Y HA 0.112 4.665 4.550 0.005 0.000 0.277 63 Y C 1.259 176.673 175.900 -0.810 0.000 1.104 63 Y CA 0.286 57.921 58.100 -0.775 0.000 1.260 63 Y CB 0.163 37.806 38.460 -1.361 0.000 1.151 63 Y HN 0.070 nan 8.280 nan 0.000 0.539 64 W N -1.253 120.116 121.300 0.116 0.000 3.033 64 W HA 0.238 4.900 4.660 0.005 0.000 0.250 64 W C 0.508 177.030 176.519 0.006 0.000 1.105 64 W CA 0.030 57.410 57.345 0.059 0.000 1.655 64 W CB -0.043 29.467 29.460 0.085 0.000 1.001 64 W HN -0.095 nan 8.180 nan 0.000 0.653 65 c N 0.159 118.882 118.600 0.204 0.000 2.719 65 c HA 0.727 5.300 4.570 0.005 0.000 0.327 65 c C -0.418 173.673 174.090 0.002 0.000 1.238 65 c CA -1.112 55.263 56.329 0.076 0.000 1.727 65 c CB 0.956 43.494 42.510 0.046 0.000 2.256 65 c HN 0.216 nan 8.230 nan 0.000 0.489 66 N N 0.670 119.346 118.700 -0.041 0.000 2.392 66 N HA 0.440 5.183 4.740 0.005 0.000 0.283 66 N C -0.173 175.300 175.510 -0.062 0.000 1.003 66 N CA -0.154 52.869 53.050 -0.045 0.000 0.892 66 N CB 1.319 39.779 38.487 -0.044 0.000 1.193 66 N HN 0.897 nan 8.380 nan 0.000 0.487 67 D N 2.271 122.655 120.400 -0.027 0.000 2.469 67 D HA 0.206 4.849 4.640 0.005 0.000 0.215 67 D C 1.110 177.420 176.300 0.018 0.000 1.154 67 D CA 0.384 54.378 54.000 -0.010 0.000 0.832 67 D CB -0.305 40.533 40.800 0.063 0.000 1.008 67 D HN 0.729 nan 8.370 nan 0.000 0.506 68 G N 2.258 111.062 108.800 0.006 0.000 2.435 68 G HA2 -0.435 3.528 3.960 0.005 0.000 0.245 68 G HA3 -0.435 3.528 3.960 0.005 0.000 0.245 68 G C 1.026 175.936 174.900 0.016 0.000 1.073 68 G CA 0.784 45.888 45.100 0.007 0.000 0.638 68 G HN 0.611 nan 8.290 nan 0.000 0.521 69 K N 0.339 120.761 120.400 0.036 0.000 2.397 69 K HA 0.404 4.727 4.320 0.005 0.000 0.202 69 K C -0.045 176.587 176.600 0.052 0.000 1.022 69 K CA 0.454 56.764 56.287 0.039 0.000 1.141 69 K CB 0.443 32.968 32.500 0.042 0.000 0.857 69 K HN 0.236 nan 8.250 nan 0.000 0.514 70 T N 3.760 118.339 114.554 0.042 0.000 2.749 70 T HA 0.293 4.647 4.350 0.005 0.000 0.287 70 T C -2.592 172.098 174.700 -0.017 0.000 0.970 70 T CA -1.591 60.526 62.100 0.029 0.000 0.980 70 T CB 1.473 70.358 68.868 0.028 0.000 0.924 70 T HN 0.035 nan 8.240 nan 0.000 0.456 71 P HA 0.224 nan 4.420 nan 0.000 0.264 71 P C 0.987 178.235 177.300 -0.087 0.000 1.183 71 P CA 0.614 63.689 63.100 -0.043 0.000 0.763 71 P CB 0.234 31.916 31.700 -0.030 0.000 0.807 72 G N 1.984 110.729 108.800 -0.093 0.000 2.198 72 G HA2 -0.158 3.805 3.960 0.005 0.000 0.260 72 G HA3 -0.158 3.805 3.960 0.005 0.000 0.260 72 G C 0.438 175.221 174.900 -0.196 0.000 1.025 72 G CA -0.061 44.959 45.100 -0.132 0.000 0.769 72 G HN 0.854 nan 8.290 nan 0.000 0.507 73 A N -0.831 121.892 122.820 -0.162 0.000 2.488 73 A HA 0.645 4.968 4.320 0.005 0.000 0.249 73 A C 1.416 178.892 177.584 -0.180 0.000 1.083 73 A CA 0.573 52.497 52.037 -0.188 0.000 0.768 73 A CB 0.855 19.786 19.000 -0.115 0.000 1.017 73 A HN 0.993 nan 8.150 nan 0.000 0.496 74 V N 2.121 121.896 119.914 -0.232 0.000 2.795 74 V HA -0.010 4.113 4.120 0.005 0.000 0.243 74 V C 1.132 177.111 176.094 -0.193 0.000 1.069 74 V CA 0.965 63.148 62.300 -0.195 0.000 1.089 74 V CB -1.241 30.450 31.823 -0.221 0.000 0.756 74 V HN 1.070 nan 8.190 nan 0.000 0.471 75 N N 0.200 118.781 118.700 -0.199 0.000 2.714 75 N HA -0.249 4.495 4.740 0.005 0.000 0.253 75 N C 0.765 176.058 175.510 -0.361 0.000 1.024 75 N CA 0.787 53.714 53.050 -0.205 0.000 0.726 75 N CB -0.941 37.434 38.487 -0.187 0.000 0.908 75 N HN 0.527 nan 8.380 nan 0.000 0.542 76 A N -0.701 121.998 122.820 -0.201 0.000 2.019 76 A HA -0.120 4.203 4.320 0.005 0.000 0.219 76 A C 2.371 180.004 177.584 0.081 0.000 1.164 76 A CA 1.501 53.495 52.037 -0.072 0.000 0.644 76 A CB -0.477 18.586 19.000 0.105 0.000 0.805 76 A HN 0.692 nan 8.150 nan 0.000 0.449 77 c N -1.979 116.721 118.600 0.166 0.000 2.539 77 c HA 0.182 4.755 4.570 0.005 0.000 0.268 77 c C 0.689 174.900 174.090 0.200 0.000 1.395 77 c CA 0.261 56.721 56.329 0.219 0.000 1.757 77 c CB -1.832 40.801 42.510 0.204 0.000 1.851 77 c HN 0.810 nan 8.230 nan 0.000 0.545 78 H N -1.054 118.072 119.070 0.094 0.000 2.756 78 H HA -0.131 4.428 4.556 0.005 0.000 0.315 78 H C -0.442 174.912 175.328 0.043 0.000 1.210 78 H CA 0.546 56.627 56.048 0.055 0.000 1.150 78 H CB -1.715 28.075 29.762 0.047 0.000 1.463 78 H HN 0.456 nan 8.280 nan 0.000 0.427 79 L N -0.074 121.188 121.223 0.065 0.000 2.422 79 L HA 0.422 4.765 4.340 0.005 0.000 0.264 79 L C 0.323 177.194 176.870 0.002 0.000 0.984 79 L CA -0.904 53.964 54.840 0.047 0.000 0.819 79 L CB 2.159 44.251 42.059 0.055 0.000 1.330 79 L HN 0.258 nan 8.230 nan 0.000 0.410 80 S N 0.286 115.977 115.700 -0.015 0.000 2.562 80 S HA 0.029 4.502 4.470 0.005 0.000 0.281 80 S C 1.155 175.688 174.600 -0.113 0.000 1.333 80 S CA -0.617 57.550 58.200 -0.054 0.000 1.052 80 S CB 0.876 64.050 63.200 -0.044 0.000 0.884 80 S HN 0.750 nan 8.310 nan 0.000 0.506 81 c N 3.651 122.113 118.600 -0.230 0.000 2.419 81 c HA -0.026 4.547 4.570 0.005 0.000 0.283 81 c C 3.028 176.866 174.090 -0.420 0.000 1.373 81 c CA 1.007 57.042 56.329 -0.490 0.000 1.781 81 c CB -1.864 39.999 42.510 -1.078 0.000 1.886 81 c HN 1.013 nan 8.230 nan 0.000 0.520 82 S N 1.014 116.577 115.700 -0.229 0.000 2.402 82 S HA -0.172 4.301 4.470 0.005 0.000 0.233 82 S C 1.994 176.566 174.600 -0.046 0.000 1.030 82 S CA 1.574 59.716 58.200 -0.096 0.000 1.003 82 S CB -0.236 62.934 63.200 -0.050 0.000 0.813 82 S HN 0.660 nan 8.310 nan 0.000 0.477 83 A N 0.822 123.616 122.820 -0.042 0.000 2.067 83 A HA 0.166 4.489 4.320 0.005 0.000 0.219 83 A C 1.848 179.442 177.584 0.016 0.000 1.158 83 A CA 0.925 52.959 52.037 -0.005 0.000 0.661 83 A CB -0.490 18.512 19.000 0.003 0.000 0.801 83 A HN 0.612 nan 8.150 nan 0.000 0.452 84 L N -0.927 120.304 121.223 0.013 0.000 2.612 84 L HA 0.178 4.521 4.340 0.005 0.000 0.230 84 L C 0.960 177.887 176.870 0.094 0.000 1.140 84 L CA 0.075 54.955 54.840 0.067 0.000 0.896 84 L CB -0.113 42.010 42.059 0.107 0.000 1.065 84 L HN 0.308 nan 8.230 nan 0.000 0.447 85 L N -0.890 120.381 121.223 0.079 0.000 2.857 85 L HA 0.211 4.554 4.340 0.005 0.000 0.249 85 L C 0.669 177.577 176.870 0.062 0.000 1.172 85 L CA -0.140 54.756 54.840 0.095 0.000 0.980 85 L CB 0.181 42.310 42.059 0.118 0.000 1.299 85 L HN 0.293 nan 8.230 nan 0.000 0.535 86 Q N 0.153 119.983 119.800 0.049 0.000 2.443 86 Q HA 0.011 4.354 4.340 0.005 0.000 0.232 86 Q C 0.155 176.183 176.000 0.047 0.000 1.026 86 Q CA -0.324 55.502 55.803 0.038 0.000 0.924 86 Q CB 1.130 29.887 28.738 0.031 0.000 1.256 86 Q HN 0.035 nan 8.270 nan 0.000 0.519 87 D N 0.056 120.473 120.400 0.027 0.000 2.234 87 D HA -0.079 4.564 4.640 0.005 0.000 0.205 87 D C 0.104 176.439 176.300 0.058 0.000 0.962 87 D CA 0.769 54.779 54.000 0.016 0.000 0.855 87 D CB 0.070 40.844 40.800 -0.044 0.000 0.951 87 D HN 0.379 nan 8.370 nan 0.000 0.500 88 N N 1.346 120.076 118.700 0.051 0.000 2.411 88 N HA 0.046 4.790 4.740 0.005 0.000 0.259 88 N C 0.862 176.417 175.510 0.076 0.000 1.103 88 N CA -0.140 52.950 53.050 0.066 0.000 0.954 88 N CB 0.889 39.396 38.487 0.033 0.000 1.085 88 N HN 0.063 nan 8.380 nan 0.000 0.485 89 I N 1.595 122.222 120.570 0.095 0.000 3.810 89 I HA 0.209 4.382 4.170 0.005 0.000 0.322 89 I C 1.547 177.670 176.117 0.009 0.000 1.288 89 I CA -0.326 60.995 61.300 0.035 0.000 1.143 89 I CB 0.063 38.040 38.000 -0.038 0.000 1.012 89 I HN 0.335 nan 8.210 nan 0.000 0.423 90 A N 1.863 124.687 122.820 0.008 0.000 1.908 90 A HA -0.206 4.117 4.320 0.005 0.000 0.218 90 A C 1.952 179.527 177.584 -0.014 0.000 1.181 90 A CA 2.158 54.186 52.037 -0.015 0.000 0.627 90 A CB -0.538 18.456 19.000 -0.010 0.000 0.818 90 A HN 0.503 nan 8.150 nan 0.000 0.445 91 D N 0.010 120.414 120.400 0.007 0.000 2.117 91 D HA -0.053 4.590 4.640 0.005 0.000 0.197 91 D C 2.270 178.590 176.300 0.033 0.000 0.987 91 D CA 1.491 55.501 54.000 0.017 0.000 0.829 91 D CB -0.458 40.357 40.800 0.026 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.460 92 A N 0.812 123.666 122.820 0.057 0.000 1.902 92 A HA -0.138 4.185 4.320 0.005 0.000 0.217 92 A C 2.568 180.231 177.584 0.133 0.000 1.181 92 A CA 1.167 53.279 52.037 0.126 0.000 0.623 92 A CB -0.768 18.306 19.000 0.123 0.000 0.818 92 A HN 0.140 nan 8.150 nan 0.000 0.443 93 V N -0.229 119.713 119.914 0.046 0.000 2.343 93 V HA -0.233 3.890 4.120 0.005 0.000 0.247 93 V C 3.056 179.026 176.094 -0.206 0.000 1.051 93 V CA 1.878 64.110 62.300 -0.112 0.000 1.036 93 V CB -1.106 30.623 31.823 -0.157 0.000 0.654 93 V HN 0.622 nan 8.190 nan 0.000 0.451 94 A N -1.365 121.380 122.820 -0.125 0.000 1.940 94 A HA -0.297 4.026 4.320 0.005 0.000 0.219 94 A C 2.396 179.925 177.584 -0.091 0.000 1.176 94 A CA 2.192 54.159 52.037 -0.118 0.000 0.631 94 A CB -1.081 17.889 19.000 -0.051 0.000 0.814 94 A HN 0.614 nan 8.150 nan 0.000 0.446 95 c N -1.108 117.467 118.600 -0.042 0.000 2.486 95 c HA 0.281 4.854 4.570 0.005 0.000 0.279 95 c C 3.161 177.181 174.090 -0.117 0.000 1.302 95 c CA 0.840 57.156 56.329 -0.023 0.000 1.720 95 c CB -1.236 41.308 42.510 0.056 0.000 2.030 95 c HN 0.681 nan 8.230 nan 0.000 0.490 96 A N 0.532 123.274 122.820 -0.130 0.000 1.940 96 A HA -0.212 4.111 4.320 0.005 0.000 0.219 96 A C 2.173 179.665 177.584 -0.153 0.000 1.176 96 A CA 1.900 53.832 52.037 -0.175 0.000 0.631 96 A CB -0.575 18.065 19.000 -0.600 0.000 0.814 96 A HN 0.770 nan 8.150 nan 0.000 0.446 97 K N -1.027 119.206 120.400 -0.280 0.000 2.097 97 K HA -0.158 4.165 4.320 0.005 0.000 0.206 97 K C 2.304 178.902 176.600 -0.003 0.000 1.049 97 K CA 1.396 57.528 56.287 -0.258 0.000 0.933 97 K CB -0.122 32.000 32.500 -0.630 0.000 0.717 97 K HN 0.340 nan 8.250 nan 0.000 0.442 98 R N 1.410 121.873 120.500 -0.062 0.000 2.073 98 R HA -0.104 4.239 4.340 0.005 0.000 0.234 98 R C 1.908 178.114 176.300 -0.156 0.000 1.134 98 R CA 1.422 57.511 56.100 -0.018 0.000 0.952 98 R CB -0.860 29.464 30.300 0.040 0.000 0.850 98 R HN -0.042 nan 8.270 nan 0.000 0.433 99 V N 0.742 120.351 119.914 -0.508 0.000 2.282 99 V HA -0.267 3.856 4.120 0.005 0.000 0.249 99 V C 2.230 178.130 176.094 -0.322 0.000 1.057 99 V CA 2.066 63.832 62.300 -0.889 0.000 1.032 99 V CB -0.801 30.362 31.823 -1.101 0.000 0.645 99 V HN 0.471 nan 8.190 nan 0.000 0.447 100 V N -1.875 117.991 119.914 -0.079 0.000 3.510 100 V HA 0.057 4.180 4.120 0.005 0.000 0.270 100 V C 2.060 178.183 176.094 0.048 0.000 1.201 100 V CA 1.064 63.376 62.300 0.020 0.000 1.166 100 V CB -0.961 30.956 31.823 0.157 0.000 0.825 100 V HN 0.405 nan 8.190 nan 0.000 0.484 101 R N 0.349 120.892 120.500 0.072 0.000 2.275 101 R HA 0.107 4.450 4.340 0.005 0.000 0.199 101 R C 0.048 176.373 176.300 0.041 0.000 0.989 101 R CA 0.274 56.413 56.100 0.066 0.000 1.016 101 R CB -0.044 30.319 30.300 0.105 0.000 0.918 101 R HN 0.532 nan 8.270 nan 0.000 0.473 102 D N 0.194 120.617 120.400 0.039 0.000 2.339 102 D HA 0.068 4.711 4.640 0.005 0.000 0.245 102 D C -1.520 174.778 176.300 -0.004 0.000 1.115 102 D CA -2.075 51.949 54.000 0.040 0.000 0.917 102 D CB 0.980 41.828 40.800 0.079 0.000 1.192 102 D HN -0.210 nan 8.370 nan 0.000 0.428 103 P HA -0.201 nan 4.420 nan 0.000 0.217 103 P C 0.787 178.063 177.300 -0.041 0.000 1.151 103 P CA 1.598 64.683 63.100 -0.024 0.000 0.849 103 P CB 0.274 31.963 31.700 -0.018 0.000 0.787 104 Q N -0.996 118.776 119.800 -0.047 0.000 2.167 104 Q HA 0.118 4.461 4.340 0.005 0.000 0.202 104 Q C 1.633 177.573 176.000 -0.099 0.000 0.970 104 Q CA 1.138 56.904 55.803 -0.062 0.000 0.855 104 Q CB -1.198 27.498 28.738 -0.069 0.000 0.911 104 Q HN 0.250 nan 8.270 nan 0.000 0.438 105 G N 1.125 109.861 108.800 -0.108 0.000 2.574 105 G HA2 -0.402 3.561 3.960 0.005 0.000 0.286 105 G HA3 -0.402 3.561 3.960 0.005 0.000 0.286 105 G C 0.720 175.507 174.900 -0.189 0.000 1.212 105 G CA 0.162 45.174 45.100 -0.147 0.000 0.979 105 G HN 0.419 nan 8.290 nan 0.000 0.557 106 I N 1.094 121.462 120.570 -0.335 0.000 2.916 106 I HA 0.038 4.211 4.170 0.005 0.000 0.267 106 I C 2.647 178.600 176.117 -0.274 0.000 1.263 106 I CA 1.459 62.517 61.300 -0.403 0.000 1.471 106 I CB -0.147 37.209 38.000 -1.075 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.468 107 R N 0.293 120.658 120.500 -0.225 0.000 2.285 107 R HA -0.047 4.296 4.340 0.005 0.000 0.213 107 R C 2.218 178.558 176.300 0.068 0.000 1.068 107 R CA 0.862 56.986 56.100 0.041 0.000 1.004 107 R CB -0.191 30.137 30.300 0.047 0.000 0.873 107 R HN 0.465 nan 8.270 nan 0.000 0.467 108 A N 0.240 123.029 122.820 -0.052 0.000 2.024 108 A HA -0.137 4.186 4.320 0.005 0.000 0.220 108 A C 0.267 177.772 177.584 -0.132 0.000 1.164 108 A CA 0.703 52.629 52.037 -0.186 0.000 0.643 108 A CB -0.169 18.544 19.000 -0.477 0.000 0.806 108 A HN 0.292 nan 8.150 nan 0.000 0.451 109 W N -0.050 121.275 121.300 0.042 0.000 2.314 109 W HA 0.397 5.059 4.660 0.005 0.000 0.310 109 W C 0.592 177.204 176.519 0.156 0.000 1.075 109 W CA -0.822 56.588 57.345 0.108 0.000 1.253 109 W CB 1.203 30.737 29.460 0.124 0.000 1.238 109 W HN -0.032 nan 8.180 nan 0.000 0.440 110 V N 3.594 123.693 119.914 0.309 0.000 2.407 110 V HA -0.319 3.804 4.120 0.005 0.000 0.248 110 V C 2.333 178.548 176.094 0.201 0.000 1.055 110 V CA 2.459 64.886 62.300 0.211 0.000 1.049 110 V CB -1.071 30.833 31.823 0.135 0.000 0.662 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -0.765 122.196 122.820 0.236 0.000 1.978 111 A HA -0.297 4.026 4.320 0.005 0.000 0.220 111 A C 1.942 179.617 177.584 0.151 0.000 1.170 111 A CA 2.020 54.158 52.037 0.168 0.000 0.636 111 A CB -0.887 18.241 19.000 0.214 0.000 0.810 111 A HN 0.776 nan 8.150 nan 0.000 0.448 112 W N 0.676 122.024 121.300 0.080 0.000 2.388 112 W HA -0.134 4.529 4.660 0.005 0.000 0.294 112 W C 2.298 178.813 176.519 -0.006 0.000 1.212 112 W CA 1.748 59.106 57.345 0.022 0.000 1.271 112 W CB -0.090 29.388 29.460 0.029 0.000 1.126 112 W HN 0.259 nan 8.180 nan 0.000 0.535 113 R N -0.005 120.563 120.500 0.113 0.000 2.075 113 R HA -0.153 4.190 4.340 0.005 0.000 0.232 113 R C 1.889 178.059 176.300 -0.218 0.000 1.126 113 R CA 1.658 57.703 56.100 -0.092 0.000 0.963 113 R CB -0.820 29.531 30.300 0.085 0.000 0.858 113 R HN 0.200 nan 8.270 nan 0.000 0.435 114 N N 0.586 119.198 118.700 -0.146 0.000 2.120 114 N HA -0.140 4.603 4.740 0.005 0.000 0.188 114 N C 1.568 176.904 175.510 -0.290 0.000 1.024 114 N CA 1.367 54.307 53.050 -0.183 0.000 0.852 114 N CB -0.086 38.314 38.487 -0.146 0.000 1.003 114 N HN 0.116 nan 8.380 nan 0.000 0.424 115 R N -1.369 118.910 120.500 -0.370 0.000 2.307 115 R HA 0.307 4.650 4.340 0.005 0.000 0.200 115 R C 1.106 177.159 176.300 -0.412 0.000 0.893 115 R CA 0.221 56.014 56.100 -0.511 0.000 1.042 115 R CB 0.464 30.259 30.300 -0.843 0.000 1.059 115 R HN 0.211 nan 8.270 nan 0.000 0.530 116 c N -1.486 116.799 118.600 -0.525 0.000 2.854 116 c HA 0.195 4.768 4.570 0.005 0.000 0.524 116 c C 0.704 174.360 174.090 -0.723 0.000 1.332 116 c CA -0.526 55.473 56.329 -0.550 0.000 2.553 116 c CB -0.111 41.992 42.510 -0.679 0.000 3.360 116 c HN 0.377 nan 8.230 nan 0.000 0.541 117 Q N 2.457 121.531 119.800 -1.210 0.000 2.263 117 Q HA 0.011 4.354 4.340 0.005 0.000 0.289 117 Q C -0.185 175.574 176.000 -0.402 0.000 1.061 117 Q CA 0.852 56.086 55.803 -0.948 0.000 0.927 117 Q CB 0.139 28.306 28.738 -0.951 0.000 1.154 117 Q HN 0.579 nan 8.270 nan 0.000 0.378 118 N N 2.200 120.767 118.700 -0.223 0.000 2.776 118 N HA -0.184 4.559 4.740 0.005 0.000 0.250 118 N C -1.227 174.225 175.510 -0.098 0.000 1.112 118 N CA 1.186 54.168 53.050 -0.114 0.000 0.733 118 N CB -0.833 37.595 38.487 -0.099 0.000 1.097 118 N HN 0.638 nan 8.380 nan 0.000 0.558 119 R N 0.025 120.463 120.500 -0.104 0.000 2.873 119 R HA 0.327 4.670 4.340 0.005 0.000 0.264 119 R C -0.465 175.834 176.300 -0.002 0.000 1.026 119 R CA -0.880 55.187 56.100 -0.055 0.000 1.002 119 R CB 1.066 31.327 30.300 -0.066 0.000 1.174 119 R HN -0.089 nan 8.270 nan 0.000 0.488 120 D N 1.602 122.012 120.400 0.016 0.000 2.342 120 D HA 0.044 4.687 4.640 0.005 0.000 0.260 120 D C 0.599 176.951 176.300 0.087 0.000 1.278 120 D CA -0.128 53.895 54.000 0.038 0.000 0.910 120 D CB 1.050 41.860 40.800 0.016 0.000 1.079 120 D HN 0.361 nan 8.370 nan 0.000 0.496 121 V N 2.429 122.431 119.914 0.147 0.000 3.271 121 V HA 0.272 4.395 4.120 0.005 0.000 0.327 121 V C 1.645 177.908 176.094 0.280 0.000 1.389 121 V CA -0.414 62.072 62.300 0.311 0.000 1.156 121 V CB -0.038 32.011 31.823 0.377 0.000 1.103 121 V HN 0.247 nan 8.190 nan 0.000 0.453 122 R N 1.110 121.686 120.500 0.127 0.000 2.148 122 R HA -0.069 4.274 4.340 0.005 0.000 0.227 122 R C 1.989 178.319 176.300 0.049 0.000 1.103 122 R CA 1.381 57.538 56.100 0.094 0.000 0.983 122 R CB -0.734 29.599 30.300 0.055 0.000 0.874 122 R HN 0.640 nan 8.270 nan 0.000 0.451 123 Q N -0.280 119.486 119.800 -0.056 0.000 2.152 123 Q HA -0.155 4.188 4.340 0.005 0.000 0.206 123 Q C 1.674 177.595 176.000 -0.131 0.000 0.985 123 Q CA 1.494 57.201 55.803 -0.160 0.000 0.863 123 Q CB -0.664 27.864 28.738 -0.349 0.000 0.904 123 Q HN 0.422 nan 8.270 nan 0.000 0.422 124 Y N -0.431 119.920 120.300 0.086 0.000 2.352 124 Y HA -0.075 4.478 4.550 0.004 0.000 0.292 124 Y C 1.890 177.828 175.900 0.064 0.000 1.136 124 Y CA 1.017 59.175 58.100 0.098 0.000 1.227 124 Y CB 0.013 38.554 38.460 0.135 0.000 0.991 124 Y HN 0.141 nan 8.280 nan 0.000 0.545 125 V N -2.282 117.737 119.914 0.176 0.000 3.427 125 V HA 0.162 4.285 4.120 0.005 0.000 0.305 125 V C 0.419 176.550 176.094 0.062 0.000 1.412 125 V CA -0.456 61.908 62.300 0.107 0.000 1.086 125 V CB -0.486 31.402 31.823 0.107 0.000 0.964 125 V HN 0.217 nan 8.190 nan 0.000 0.439 126 Q N 1.808 121.635 119.800 0.045 0.000 2.262 126 Q HA 0.409 4.752 4.340 0.005 0.000 0.272 126 Q C 1.217 177.228 176.000 0.018 0.000 1.076 126 Q CA 1.116 56.933 55.803 0.023 0.000 0.905 126 Q CB 0.256 28.996 28.738 0.005 0.000 1.182 126 Q HN 1.007 nan 8.270 nan 0.000 0.390 127 G N 2.938 111.748 108.800 0.017 0.000 2.176 127 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 127 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 127 G C 0.575 175.483 174.900 0.012 0.000 0.979 127 G CA 0.147 45.255 45.100 0.012 0.000 0.641 127 G HN 0.723 nan 8.290 nan 0.000 0.530 128 c N 0.873 119.482 118.600 0.016 0.000 2.562 128 c HA 0.507 5.081 4.570 0.005 0.000 0.266 128 c C 2.313 176.409 174.090 0.011 0.000 1.382 128 c CA 0.690 57.026 56.329 0.011 0.000 1.742 128 c CB -1.081 41.435 42.510 0.010 0.000 1.812 128 c HN 2.114 nan 8.230 nan 0.000 0.559 129 G N 0.811 109.620 108.800 0.014 0.000 2.225 129 G HA2 -0.164 3.799 3.960 0.005 0.000 0.264 129 G HA3 -0.164 3.799 3.960 0.005 0.000 0.264 129 G C -0.126 174.783 174.900 0.015 0.000 1.060 129 G CA 0.449 45.557 45.100 0.013 0.000 0.833 129 G HN 0.426 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556