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 3c2x_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 D N 4.428 124.809 120.400 -0.032 0.000 2.193 2 D HA 0.386 5.047 4.640 0.035 0.000 0.249 2 D C -2.298 173.980 176.300 -0.037 0.000 1.034 2 D CA -1.193 52.787 54.000 -0.033 0.000 0.902 2 D CB 1.438 42.216 40.800 -0.036 0.000 1.182 2 D HN 0.101 nan 8.370 nan 0.000 0.436 3 P HA 0.383 nan 4.420 nan 0.000 0.190 3 P C -2.582 174.705 177.300 -0.022 0.000 1.887 3 P CA -1.256 61.829 63.100 -0.025 0.000 1.194 3 P CB 0.686 32.377 31.700 -0.016 0.000 1.732 4 P HA 0.405 nan 4.420 nan 0.000 0.274 4 P C -0.111 177.180 177.300 -0.015 0.000 1.256 4 P CA -0.434 62.650 63.100 -0.026 0.000 0.795 4 P CB 0.762 32.439 31.700 -0.039 0.000 1.038 5 A N 0.687 123.500 122.820 -0.012 0.000 3.290 5 A HA 0.371 4.712 4.320 0.035 0.000 0.297 5 A C 0.306 177.885 177.584 -0.008 0.000 1.285 5 A CA -0.525 51.510 52.037 -0.004 0.000 1.060 5 A CB -1.044 17.953 19.000 -0.003 0.000 1.114 5 A HN 0.666 nan 8.150 nan 0.000 0.601 6 c N -0.305 118.287 118.600 -0.012 0.000 2.388 6 c HA 0.896 5.487 4.570 0.035 0.000 0.362 6 c C 0.712 174.804 174.090 0.003 0.000 1.266 6 c CA 0.032 56.349 56.329 -0.019 0.000 2.028 6 c CB -0.397 42.089 42.510 -0.040 0.000 2.440 6 c HN 2.065 nan 8.230 nan 0.000 0.547 7 G N 2.648 111.445 108.800 -0.005 0.000 3.438 7 G HA2 0.265 4.245 3.960 0.035 0.000 0.684 7 G HA3 0.265 4.245 3.960 0.035 0.000 0.684 7 G C -0.688 174.210 174.900 -0.004 0.000 1.192 7 G CA -0.368 44.735 45.100 0.005 0.000 1.013 7 G HN 1.232 nan 8.290 nan 0.000 0.530 8 S N 1.614 117.298 115.700 -0.027 0.000 2.539 8 S HA 0.649 5.140 4.470 0.035 0.000 0.235 8 S C 0.138 174.701 174.600 -0.062 0.000 1.326 8 S CA -0.445 57.733 58.200 -0.036 0.000 1.183 8 S CB 0.343 63.518 63.200 -0.042 0.000 1.073 8 S HN 0.630 nan 8.310 nan 0.000 0.480 9 I N 2.180 122.724 120.570 -0.043 0.000 2.608 9 I HA 0.423 4.614 4.170 0.035 0.000 0.295 9 I C -0.396 175.690 176.117 -0.052 0.000 1.049 9 I CA -1.036 60.230 61.300 -0.058 0.000 1.063 9 I CB 2.152 40.163 38.000 0.019 0.000 1.248 9 I HN 0.150 nan 8.210 nan 0.000 0.424 10 V N 7.856 127.687 119.914 -0.138 0.000 2.405 10 V HA 0.176 4.317 4.120 0.035 0.000 0.264 10 V C -1.926 174.249 176.094 0.135 0.000 1.048 10 V CA -1.384 60.868 62.300 -0.080 0.000 0.966 10 V CB 0.181 31.794 31.823 -0.351 0.000 1.015 10 V HN 0.536 nan 8.190 nan 0.000 0.477 11 P HA 0.195 nan 4.420 nan 0.000 0.272 11 P C 0.685 178.004 177.300 0.032 0.000 1.223 11 P CA -0.261 62.893 63.100 0.091 0.000 0.784 11 P CB 0.919 32.636 31.700 0.030 0.000 0.923 12 R N 1.177 121.592 120.500 -0.142 0.000 2.096 12 R HA -0.191 4.170 4.340 0.035 0.000 0.240 12 R C 2.433 178.344 176.300 -0.649 0.000 1.139 12 R CA 1.788 57.480 56.100 -0.680 0.000 0.952 12 R CB -0.481 29.541 30.300 -0.462 0.000 0.854 12 R HN 0.496 nan 8.270 nan 0.000 0.436 13 R N 1.132 121.453 120.500 -0.299 0.000 2.105 13 R HA -0.196 4.165 4.340 0.035 0.000 0.239 13 R C 2.020 178.244 176.300 -0.126 0.000 1.135 13 R CA 1.809 57.790 56.100 -0.197 0.000 0.967 13 R CB -0.072 30.167 30.300 -0.103 0.000 0.861 13 R HN 0.300 nan 8.270 nan 0.000 0.442 14 E N -0.053 120.113 120.200 -0.058 0.000 2.150 14 E HA -0.153 4.218 4.350 0.035 0.000 0.193 14 E C 1.178 177.885 176.600 0.180 0.000 0.985 14 E CA 1.219 57.656 56.400 0.061 0.000 0.814 14 E CB -0.091 29.668 29.700 0.098 0.000 0.752 14 E HN 0.632 nan 8.360 nan 0.000 0.466 15 W N 0.051 121.412 121.300 0.102 0.000 3.353 15 W HA 0.317 4.998 4.660 0.034 0.000 0.304 15 W C -0.507 176.054 176.519 0.071 0.000 1.273 15 W CA -0.309 57.112 57.345 0.127 0.000 1.773 15 W CB -0.204 29.391 29.460 0.225 0.000 1.095 15 W HN -0.098 nan 8.180 nan 0.000 0.676 16 R N 0.618 121.095 120.500 -0.037 0.000 3.332 16 R HA -0.149 4.212 4.340 0.035 0.000 0.263 16 R C 0.409 176.585 176.300 -0.207 0.000 1.053 16 R CA 0.654 56.697 56.100 -0.095 0.000 0.705 16 R CB -2.148 28.172 30.300 0.033 0.000 1.166 16 R HN 0.251 nan 8.270 nan 0.000 0.427 17 A N 0.892 123.306 122.820 -0.677 0.000 2.386 17 A HA 0.436 4.777 4.320 0.035 0.000 0.248 17 A C 0.852 178.237 177.584 -0.331 0.000 1.082 17 A CA -0.263 51.286 52.037 -0.814 0.000 0.789 17 A CB 0.405 18.478 19.000 -1.544 0.000 1.025 17 A HN 0.335 nan 8.150 nan 0.000 0.490 18 L N 1.312 122.442 121.223 -0.155 0.000 2.417 18 L HA 0.410 4.771 4.340 0.035 0.000 0.268 18 L C 1.133 177.948 176.870 -0.091 0.000 1.158 18 L CA -0.389 54.407 54.840 -0.074 0.000 0.819 18 L CB 0.756 42.814 42.059 -0.001 0.000 1.112 18 L HN 0.845 nan 8.230 nan 0.000 0.458 19 A N 2.280 125.058 122.820 -0.069 0.000 2.531 19 A HA 0.184 4.525 4.320 0.035 0.000 0.236 19 A C 0.330 177.896 177.584 -0.029 0.000 1.062 19 A CA 0.058 52.059 52.037 -0.059 0.000 0.760 19 A CB 0.314 19.289 19.000 -0.041 0.000 0.995 19 A HN 0.657 nan 8.150 nan 0.000 0.501 20 S N 0.388 116.072 115.700 -0.027 0.000 2.562 20 S HA 0.285 4.776 4.470 0.035 0.000 0.275 20 S C 0.500 175.100 174.600 -0.000 0.000 1.281 20 S CA -0.398 57.800 58.200 -0.003 0.000 1.045 20 S CB 0.527 63.723 63.200 -0.006 0.000 0.962 20 S HN 0.668 nan 8.310 nan 0.000 0.503 21 E N 1.958 122.164 120.200 0.011 0.000 2.501 21 E HA 0.168 4.538 4.350 0.035 0.000 0.200 21 E C -0.391 176.208 176.600 -0.002 0.000 1.016 21 E CA -0.257 56.147 56.400 0.006 0.000 0.921 21 E CB 0.357 30.066 29.700 0.015 0.000 1.034 21 E HN 0.586 nan 8.360 nan 0.000 0.468 22 c N 0.829 119.425 118.600 -0.006 0.000 2.534 22 c HA 0.340 4.931 4.570 0.035 0.000 0.385 22 c C 1.494 175.573 174.090 -0.018 0.000 1.264 22 c CA -0.544 55.773 56.329 -0.021 0.000 2.342 22 c CB 0.570 43.064 42.510 -0.028 0.000 2.564 22 c HN 0.414 nan 8.230 nan 0.000 0.603 23 R N -0.205 120.281 120.500 -0.023 0.000 2.635 23 R HA 0.099 4.460 4.340 0.035 0.000 0.241 23 R C -0.127 176.164 176.300 -0.015 0.000 0.941 23 R CA -0.123 55.968 56.100 -0.015 0.000 1.014 23 R CB -0.203 30.089 30.300 -0.013 0.000 1.517 23 R HN 0.731 nan 8.270 nan 0.000 0.594 24 E N 2.964 123.149 120.200 -0.025 0.000 2.465 24 E HA 0.028 4.399 4.350 0.035 0.000 0.260 24 E C -0.048 176.549 176.600 -0.006 0.000 0.980 24 E CA 0.482 56.869 56.400 -0.021 0.000 0.927 24 E CB 0.943 30.620 29.700 -0.038 0.000 0.934 24 E HN 0.005 nan 8.360 nan 0.000 0.459 25 R N 2.028 122.531 120.500 0.005 0.000 2.536 25 R HA 0.475 4.836 4.340 0.035 0.000 0.279 25 R C 0.243 176.564 176.300 0.035 0.000 1.001 25 R CA -0.777 55.337 56.100 0.024 0.000 1.027 25 R CB 1.083 31.398 30.300 0.026 0.000 1.096 25 R HN 0.335 nan 8.270 nan 0.000 0.502 26 L N 0.561 121.820 121.223 0.060 0.000 2.416 26 L HA 0.344 4.705 4.340 0.035 0.000 0.262 26 L C 0.619 177.532 176.870 0.071 0.000 1.093 26 L CA -0.485 54.403 54.840 0.079 0.000 0.801 26 L CB 1.695 43.828 42.059 0.123 0.000 1.191 26 L HN 0.664 nan 8.230 nan 0.000 0.459 27 T N 0.045 114.641 114.554 0.070 0.000 2.788 27 T HA 0.423 4.794 4.350 0.035 0.000 0.296 27 T C -0.191 174.546 174.700 0.061 0.000 1.009 27 T CA -0.969 61.164 62.100 0.055 0.000 0.949 27 T CB 0.667 69.559 68.868 0.040 0.000 0.946 27 T HN 0.663 nan 8.240 nan 0.000 0.453 28 R N 4.014 124.546 120.500 0.053 0.000 2.539 28 R HA 0.582 4.943 4.340 0.035 0.000 0.275 28 R C -2.175 174.138 176.300 0.021 0.000 1.077 28 R CA -1.415 54.709 56.100 0.039 0.000 1.097 28 R CB -0.199 30.113 30.300 0.021 0.000 1.018 28 R HN 0.427 nan 8.270 nan 0.000 0.483 29 P HA 0.080 nan 4.420 nan 0.000 0.282 29 P C -0.570 176.755 177.300 0.043 0.000 1.262 29 P CA -0.479 62.627 63.100 0.010 0.000 0.773 29 P CB 1.284 32.982 31.700 -0.003 0.000 0.879 30 V N 5.205 125.159 119.914 0.068 0.000 2.555 30 V HA 0.092 4.233 4.120 0.035 0.000 0.286 30 V C 2.194 178.349 176.094 0.102 0.000 1.044 30 V CA 0.018 62.390 62.300 0.120 0.000 1.026 30 V CB 0.643 32.576 31.823 0.184 0.000 0.981 30 V HN 0.657 nan 8.190 nan 0.000 0.480 31 R N 3.289 123.842 120.500 0.088 0.000 2.153 31 R HA 0.038 4.399 4.340 0.035 0.000 0.218 31 R C -0.273 175.915 176.300 -0.188 0.000 1.072 31 R CA 0.822 56.865 56.100 -0.096 0.000 0.990 31 R CB 0.196 30.334 30.300 -0.270 0.000 0.889 31 R HN 0.667 nan 8.270 nan 0.000 0.452 32 Y N -1.035 119.430 120.300 0.276 0.000 2.524 32 Y HA 0.495 5.065 4.550 0.034 0.000 0.344 32 Y C -0.617 175.455 175.900 0.288 0.000 1.012 32 Y CA -1.131 57.165 58.100 0.327 0.000 1.068 32 Y CB 2.297 41.023 38.460 0.442 0.000 1.249 32 Y HN -0.368 nan 8.280 nan 0.000 0.468 33 V N 2.947 123.131 119.914 0.450 0.000 2.531 33 V HA 0.480 4.620 4.120 0.035 0.000 0.301 33 V C -0.999 175.270 176.094 0.291 0.000 1.034 33 V CA -0.888 61.602 62.300 0.315 0.000 0.865 33 V CB 1.723 33.699 31.823 0.254 0.000 0.995 33 V HN 0.523 nan 8.190 nan 0.000 0.424 34 V N 5.430 125.472 119.914 0.214 0.000 2.384 34 V HA 0.456 4.597 4.120 0.035 0.000 0.287 34 V C -0.124 176.041 176.094 0.118 0.000 1.020 34 V CA -0.653 61.739 62.300 0.154 0.000 0.850 34 V CB 1.894 33.813 31.823 0.160 0.000 0.987 34 V HN 0.608 nan 8.190 nan 0.000 0.436 35 V N 5.101 125.113 119.914 0.163 0.000 2.407 35 V HA 0.641 4.781 4.120 0.035 0.000 0.278 35 V C 0.406 176.609 176.094 0.183 0.000 1.037 35 V CA -0.002 62.410 62.300 0.187 0.000 0.900 35 V CB 1.506 33.459 31.823 0.216 0.000 0.983 35 V HN 1.062 nan 8.190 nan 0.000 0.459 36 S N 3.404 119.209 115.700 0.176 0.000 2.704 36 S HA 0.774 5.265 4.470 0.035 0.000 0.296 36 S C -0.811 173.984 174.600 0.325 0.000 1.138 36 S CA -0.902 57.443 58.200 0.241 0.000 0.875 36 S CB 1.987 65.281 63.200 0.157 0.000 1.151 36 S HN 0.980 nan 8.310 nan 0.000 0.500 37 H N -2.370 116.844 119.070 0.238 0.000 2.747 37 H HA 0.611 5.188 4.556 0.035 0.000 0.371 37 H C 0.708 176.151 175.328 0.190 0.000 1.161 37 H CA -0.551 55.655 56.048 0.264 0.000 1.167 37 H CB 1.642 31.633 29.762 0.381 0.000 1.732 37 H HN 0.678 nan 8.280 nan 0.000 0.544 38 T N -0.520 114.091 114.554 0.094 0.000 3.072 38 T HA 0.132 4.502 4.350 0.035 0.000 0.266 38 T C 1.596 176.235 174.700 -0.102 0.000 1.127 38 T CA 0.394 62.536 62.100 0.070 0.000 1.107 38 T CB -0.348 68.558 68.868 0.063 0.000 0.910 38 T HN 1.196 nan 8.240 nan 0.000 0.513 39 A N -0.126 122.348 122.820 -0.576 0.000 3.153 39 A HA -0.031 4.310 4.320 0.035 0.000 0.265 39 A C 1.141 178.527 177.584 -0.330 0.000 1.212 39 A CA 1.381 52.959 52.037 -0.765 0.000 1.018 39 A CB -2.201 16.569 19.000 -0.384 0.000 1.130 39 A HN 1.154 nan 8.150 nan 0.000 0.873 40 G N -0.753 107.915 108.800 -0.221 0.000 2.940 40 G HA2 0.658 4.638 3.960 0.035 0.000 0.164 40 G HA3 0.658 4.638 3.960 0.035 0.000 0.164 40 G C 0.445 175.242 174.900 -0.173 0.000 1.326 40 G CA 0.670 45.674 45.100 -0.160 0.000 1.020 40 G HN 1.733 nan 8.290 nan 0.000 0.586 41 S N -1.027 114.575 115.700 -0.163 0.000 2.614 41 S HA 0.506 4.997 4.470 0.035 0.000 0.265 41 S C -0.012 174.491 174.600 -0.161 0.000 1.303 41 S CA -0.156 57.909 58.200 -0.225 0.000 1.000 41 S CB 0.896 63.964 63.200 -0.220 0.000 0.935 41 S HN 0.994 nan 8.310 nan 0.000 0.551 42 H N -2.022 117.001 119.070 -0.079 0.000 2.771 42 H HA 0.820 5.390 4.556 0.023 0.000 0.344 42 H C -0.250 175.062 175.328 -0.026 0.000 1.260 42 H CA -1.049 54.979 56.048 -0.033 0.000 1.276 42 H CB 0.584 30.354 29.762 0.014 0.000 1.881 42 H HN 1.022 nan 8.280 nan 0.000 0.615 43 c N 0.144 118.880 118.600 0.226 0.000 2.888 43 c HA 0.565 5.156 4.570 0.035 0.000 0.308 43 c C -0.735 173.442 174.090 0.145 0.000 1.213 43 c CA -0.589 55.813 56.329 0.123 0.000 1.461 43 c CB 1.571 44.081 42.510 0.001 0.000 1.934 43 c HN 1.060 nan 8.230 nan 0.000 0.474 44 D N 0.181 120.652 120.400 0.117 0.000 2.599 44 D HA 0.311 4.971 4.640 0.035 0.000 0.249 44 D C 0.209 176.555 176.300 0.077 0.000 1.313 44 D CA 0.188 54.246 54.000 0.097 0.000 0.815 44 D CB 0.160 41.017 40.800 0.095 0.000 1.077 44 D HN 1.008 nan 8.370 nan 0.000 0.492 45 T N -4.675 109.922 114.554 0.073 0.000 2.883 45 T HA 0.481 4.852 4.350 0.035 0.000 0.301 45 T C -2.459 172.297 174.700 0.093 0.000 1.158 45 T CA -1.752 60.391 62.100 0.072 0.000 1.007 45 T CB 2.345 71.247 68.868 0.056 0.000 1.186 45 T HN -0.419 nan 8.240 nan 0.000 0.499 46 P HA -0.016 nan 4.420 nan 0.000 0.215 46 P C 1.653 179.036 177.300 0.137 0.000 1.153 46 P CA 1.699 64.891 63.100 0.152 0.000 0.853 46 P CB -0.179 31.589 31.700 0.114 0.000 0.788 47 A N -0.094 122.780 122.820 0.090 0.000 1.898 47 A HA -0.162 4.179 4.320 0.035 0.000 0.216 47 A C 2.356 179.969 177.584 0.048 0.000 1.181 47 A CA 2.236 54.317 52.037 0.073 0.000 0.620 47 A CB -1.557 17.476 19.000 0.054 0.000 0.819 47 A HN 0.329 nan 8.150 nan 0.000 0.442 48 S N -1.378 114.341 115.700 0.030 0.000 2.428 48 S HA -0.134 4.357 4.470 0.035 0.000 0.230 48 S C 1.856 176.425 174.600 -0.051 0.000 1.014 48 S CA 1.213 59.411 58.200 -0.002 0.000 0.957 48 S CB -1.041 62.161 63.200 0.003 0.000 0.784 48 S HN 0.529 nan 8.310 nan 0.000 0.499 49 c N 1.793 120.356 118.600 -0.062 0.000 2.467 49 c HA 0.388 4.979 4.570 0.035 0.000 0.279 49 c C 3.261 177.088 174.090 -0.438 0.000 1.347 49 c CA 0.316 56.494 56.329 -0.251 0.000 1.748 49 c CB -1.499 40.893 42.510 -0.197 0.000 1.977 49 c HN 0.758 nan 8.230 nan 0.000 0.501 50 A N 0.158 122.901 122.820 -0.129 0.000 1.933 50 A HA -0.253 4.087 4.320 0.035 0.000 0.218 50 A C 2.065 179.637 177.584 -0.020 0.000 1.175 50 A CA 2.142 54.191 52.037 0.021 0.000 0.628 50 A CB -0.627 18.516 19.000 0.238 0.000 0.814 50 A HN 0.588 nan 8.150 nan 0.000 0.444 51 Q N -0.696 119.089 119.800 -0.026 0.000 2.079 51 Q HA -0.204 4.157 4.340 0.035 0.000 0.200 51 Q C 2.153 178.104 176.000 -0.081 0.000 0.974 51 Q CA 2.197 57.991 55.803 -0.015 0.000 0.840 51 Q CB -0.359 28.373 28.738 -0.010 0.000 0.898 51 Q HN 0.612 nan 8.270 nan 0.000 0.430 52 Q N -0.332 119.371 119.800 -0.161 0.000 2.084 52 Q HA -0.032 4.329 4.340 0.035 0.000 0.202 52 Q C 1.874 177.715 176.000 -0.265 0.000 0.978 52 Q CA 1.991 57.681 55.803 -0.189 0.000 0.844 52 Q CB -0.712 27.904 28.738 -0.203 0.000 0.898 52 Q HN 0.471 nan 8.270 nan 0.000 0.426 53 A N 0.014 122.554 122.820 -0.466 0.000 1.908 53 A HA -0.281 4.060 4.320 0.035 0.000 0.218 53 A C 2.030 179.369 177.584 -0.409 0.000 1.181 53 A CA 1.773 53.382 52.037 -0.714 0.000 0.627 53 A CB -0.617 17.534 19.000 -1.415 0.000 0.818 53 A HN 0.546 nan 8.150 nan 0.000 0.445 54 Q N -0.395 119.370 119.800 -0.059 0.000 2.061 54 Q HA -0.192 4.168 4.340 0.035 0.000 0.204 54 Q C 1.927 177.978 176.000 0.084 0.000 0.984 54 Q CA 1.644 57.575 55.803 0.213 0.000 0.846 54 Q CB -0.218 28.637 28.738 0.194 0.000 0.902 54 Q HN 0.674 nan 8.270 nan 0.000 0.421 55 N N -0.168 118.531 118.700 -0.001 0.000 2.120 55 N HA -0.128 4.633 4.740 0.035 0.000 0.188 55 N C 1.833 177.341 175.510 -0.003 0.000 1.024 55 N CA 1.100 54.147 53.050 -0.006 0.000 0.852 55 N CB -0.448 38.016 38.487 -0.038 0.000 1.003 55 N HN 0.053 nan 8.380 nan 0.000 0.424 56 V N 1.518 121.396 119.914 -0.060 0.000 2.343 56 V HA -0.216 3.925 4.120 0.035 0.000 0.247 56 V C 2.569 178.537 176.094 -0.210 0.000 1.051 56 V CA 1.576 63.821 62.300 -0.092 0.000 1.036 56 V CB -0.610 31.142 31.823 -0.118 0.000 0.654 56 V HN 0.384 nan 8.190 nan 0.000 0.451 57 Q N -0.381 119.363 119.800 -0.094 0.000 2.124 57 Q HA -0.222 4.138 4.340 0.035 0.000 0.202 57 Q C 2.472 178.505 176.000 0.054 0.000 0.977 57 Q CA 2.002 57.811 55.803 0.009 0.000 0.850 57 Q CB -0.200 28.696 28.738 0.263 0.000 0.901 57 Q HN 0.587 nan 8.270 nan 0.000 0.429 58 S N -0.558 115.189 115.700 0.079 0.000 2.382 58 S HA -0.181 4.310 4.470 0.035 0.000 0.228 58 S C 1.729 176.406 174.600 0.128 0.000 1.027 58 S CA 1.117 59.373 58.200 0.092 0.000 0.991 58 S CB -0.511 62.735 63.200 0.076 0.000 0.823 58 S HN 0.637 nan 8.310 nan 0.000 0.469 59 Y N 2.121 122.405 120.300 -0.026 0.000 2.097 59 Y HA -0.158 4.412 4.550 0.034 0.000 0.282 59 Y C 2.074 177.979 175.900 0.009 0.000 1.152 59 Y CA 2.116 60.211 58.100 -0.009 0.000 1.136 59 Y CB -1.346 37.124 38.460 0.016 0.000 0.975 59 Y HN 0.551 nan 8.280 nan 0.000 0.498 60 H N -1.771 117.143 119.070 -0.260 0.000 2.357 60 H HA -0.096 4.482 4.556 0.037 0.000 0.301 60 H C 2.307 177.490 175.328 -0.241 0.000 1.082 60 H CA 1.293 57.050 56.048 -0.485 0.000 1.342 60 H CB 0.058 29.681 29.762 -0.232 0.000 1.389 60 H HN 0.237 nan 8.280 nan 0.000 0.511 61 V N 0.723 120.691 119.914 0.090 0.000 2.331 61 V HA -0.144 3.997 4.120 0.035 0.000 0.242 61 V C 2.269 178.393 176.094 0.050 0.000 1.034 61 V CA 1.490 63.848 62.300 0.097 0.000 1.027 61 V CB -0.225 31.664 31.823 0.110 0.000 0.667 61 V HN 0.289 nan 8.190 nan 0.000 0.457 62 R N 0.155 120.684 120.500 0.048 0.000 2.093 62 R HA -0.025 4.336 4.340 0.035 0.000 0.224 62 R C 2.070 178.385 176.300 0.025 0.000 1.101 62 R CA 1.682 57.805 56.100 0.039 0.000 0.979 62 R CB -0.249 30.079 30.300 0.047 0.000 0.877 62 R HN 0.572 nan 8.270 nan 0.000 0.441 63 N N 0.189 118.907 118.700 0.031 0.000 2.258 63 N HA 0.014 4.775 4.740 0.035 0.000 0.183 63 N C 1.454 176.920 175.510 -0.073 0.000 1.029 63 N CA 0.728 53.795 53.050 0.028 0.000 0.857 63 N CB 0.116 38.703 38.487 0.167 0.000 1.008 63 N HN 0.018 nan 8.380 nan 0.000 0.433 64 L N -0.381 120.691 121.223 -0.252 0.000 2.492 64 L HA 0.224 4.584 4.340 0.035 0.000 0.223 64 L C 0.922 177.645 176.870 -0.244 0.000 1.132 64 L CA 0.253 54.824 54.840 -0.449 0.000 0.850 64 L CB -0.381 40.969 42.059 -1.182 0.000 0.966 64 L HN 0.336 nan 8.230 nan 0.000 0.454 65 G N -1.016 107.728 108.800 -0.093 0.000 2.176 65 G HA2 -0.244 3.736 3.960 0.035 0.000 0.252 65 G HA3 -0.244 3.736 3.960 0.035 0.000 0.252 65 G C -0.142 174.892 174.900 0.223 0.000 1.024 65 G CA -0.303 44.833 45.100 0.061 0.000 0.755 65 G HN 0.144 nan 8.290 nan 0.000 0.507 66 W N -0.826 120.456 121.300 -0.029 0.000 2.129 66 W HA 0.507 5.187 4.660 0.034 0.000 0.349 66 W C 2.036 178.548 176.519 -0.011 0.000 1.279 66 W CA -0.948 56.376 57.345 -0.036 0.000 1.306 66 W CB -0.245 29.176 29.460 -0.066 0.000 1.140 66 W HN 0.538 nan 8.180 nan 0.000 0.613 67 c N -1.308 117.397 118.600 0.176 0.000 2.437 67 c HA 0.034 4.624 4.570 0.035 0.000 0.283 67 c C 0.346 174.498 174.090 0.104 0.000 1.424 67 c CA 0.848 57.231 56.329 0.089 0.000 1.782 67 c CB -1.177 41.340 42.510 0.013 0.000 1.833 67 c HN 0.593 nan 8.230 nan 0.000 0.532 68 D N -2.095 118.403 120.400 0.165 0.000 2.764 68 D HA 0.209 4.870 4.640 0.035 0.000 0.293 68 D C -1.031 175.425 176.300 0.260 0.000 1.287 68 D CA -0.354 53.744 54.000 0.163 0.000 0.768 68 D CB 1.272 42.128 40.800 0.094 0.000 1.288 68 D HN 0.070 nan 8.370 nan 0.000 0.426 69 V N 1.360 121.413 119.914 0.232 0.000 2.814 69 V HA 0.391 4.531 4.120 0.035 0.000 0.307 69 V C 1.580 177.836 176.094 0.270 0.000 1.089 69 V CA 1.542 63.980 62.300 0.229 0.000 1.212 69 V CB 1.009 32.914 31.823 0.137 0.000 0.912 69 V HN 0.707 nan 8.190 nan 0.000 0.497 70 G N 5.358 114.413 108.800 0.426 0.000 2.448 70 G HA2 -0.106 3.875 3.960 0.035 0.000 0.218 70 G HA3 -0.106 3.875 3.960 0.035 0.000 0.218 70 G C 0.341 175.213 174.900 -0.047 0.000 1.135 70 G CA 0.285 45.431 45.100 0.076 0.000 0.784 70 G HN 0.738 nan 8.290 nan 0.000 0.543 71 Y N -0.065 120.371 120.300 0.227 0.000 2.301 71 Y HA 0.275 4.846 4.550 0.035 0.000 0.328 71 Y C 1.398 177.252 175.900 -0.077 0.000 1.242 71 Y CA -0.681 57.452 58.100 0.055 0.000 1.323 71 Y CB 0.873 39.341 38.460 0.013 0.000 1.266 71 Y HN -0.081 nan 8.280 nan 0.000 0.527 72 N N 0.704 119.379 118.700 -0.042 0.000 2.216 72 N HA 0.032 4.793 4.740 0.035 0.000 0.183 72 N C -1.121 173.883 175.510 -0.842 0.000 1.017 72 N CA 1.019 53.823 53.050 -0.409 0.000 0.861 72 N CB 0.121 38.399 38.487 -0.349 0.000 0.986 72 N HN 0.389 nan 8.380 nan 0.000 0.428 73 F N -0.821 119.068 119.950 -0.101 0.000 2.631 73 F HA 0.493 5.040 4.527 0.032 0.000 0.308 73 F C -1.216 174.499 175.800 -0.142 0.000 1.097 73 F CA -1.113 56.801 58.000 -0.144 0.000 0.952 73 F CB 1.417 40.248 39.000 -0.281 0.000 1.307 73 F HN -0.334 nan 8.300 nan 0.000 0.450 74 L N 3.747 125.010 121.223 0.067 0.000 2.362 74 L HA 0.615 4.976 4.340 0.035 0.000 0.271 74 L C -0.989 175.845 176.870 -0.060 0.000 1.002 74 L CA -0.560 54.228 54.840 -0.088 0.000 0.818 74 L CB 1.705 43.682 42.059 -0.136 0.000 1.298 74 L HN 0.305 nan 8.230 nan 0.000 0.420 75 I N 1.615 122.057 120.570 -0.213 0.000 2.378 75 I HA 0.589 4.780 4.170 0.035 0.000 0.291 75 I C 0.646 176.743 176.117 -0.033 0.000 0.992 75 I CA -0.377 60.800 61.300 -0.205 0.000 1.154 75 I CB 1.177 38.775 38.000 -0.669 0.000 1.315 75 I HN 0.649 nan 8.210 nan 0.000 0.448 76 G N 4.039 112.903 108.800 0.107 0.000 2.461 76 G HA2 0.424 4.405 3.960 0.035 0.000 0.329 76 G HA3 0.424 4.405 3.960 0.035 0.000 0.329 76 G C 0.284 175.267 174.900 0.138 0.000 1.170 76 G CA -0.347 44.822 45.100 0.116 0.000 0.935 76 G HN 0.674 nan 8.290 nan 0.000 0.492 77 E N -0.062 120.220 120.200 0.137 0.000 2.502 77 E HA -0.063 4.308 4.350 0.035 0.000 0.194 77 E C 0.799 177.455 176.600 0.094 0.000 1.062 77 E CA 0.339 56.808 56.400 0.114 0.000 0.867 77 E CB 0.356 30.104 29.700 0.080 0.000 0.888 77 E HN 0.639 nan 8.360 nan 0.000 0.510 78 D N -0.318 120.149 120.400 0.112 0.000 2.349 78 D HA -0.013 4.648 4.640 0.035 0.000 0.224 78 D C 1.311 177.662 176.300 0.086 0.000 1.029 78 D CA 0.658 54.719 54.000 0.102 0.000 0.879 78 D CB 0.019 40.899 40.800 0.133 0.000 0.906 78 D HN 0.146 nan 8.370 nan 0.000 0.528 79 G N 0.113 108.964 108.800 0.086 0.000 2.136 79 G HA2 -0.235 3.746 3.960 0.035 0.000 0.242 79 G HA3 -0.235 3.746 3.960 0.035 0.000 0.242 79 G C -0.106 174.810 174.900 0.028 0.000 0.989 79 G CA 0.352 45.485 45.100 0.055 0.000 0.682 79 G HN 0.406 nan 8.290 nan 0.000 0.522 80 L N -0.177 121.076 121.223 0.050 0.000 2.333 80 L HA 0.729 5.090 4.340 0.035 0.000 0.269 80 L C 0.420 177.232 176.870 -0.098 0.000 1.010 80 L CA -1.429 53.375 54.840 -0.060 0.000 0.818 80 L CB 2.117 44.094 42.059 -0.137 0.000 1.306 80 L HN -0.089 nan 8.230 nan 0.000 0.430 81 V N 1.462 121.244 119.914 -0.219 0.000 2.439 81 V HA 0.301 4.442 4.120 0.035 0.000 0.282 81 V C -0.920 174.978 176.094 -0.326 0.000 1.039 81 V CA -0.462 61.734 62.300 -0.172 0.000 0.913 81 V CB 1.255 32.970 31.823 -0.180 0.000 0.983 81 V HN 0.371 nan 8.190 nan 0.000 0.460 82 Y N 2.029 122.308 120.300 -0.034 0.000 2.331 82 Y HA 0.343 4.907 4.550 0.024 0.000 0.338 82 Y C 0.573 176.559 175.900 0.143 0.000 0.992 82 Y CA -0.753 57.331 58.100 -0.026 0.000 1.121 82 Y CB 1.173 39.421 38.460 -0.354 0.000 1.184 82 Y HN 0.673 nan 8.280 nan 0.000 0.469 83 E N 2.445 122.882 120.200 0.394 0.000 2.351 83 E HA 0.255 4.625 4.350 0.035 0.000 0.266 83 E C 0.270 177.078 176.600 0.347 0.000 1.031 83 E CA 0.158 56.760 56.400 0.337 0.000 0.911 83 E CB 0.468 30.334 29.700 0.276 0.000 0.986 83 E HN 0.945 nan 8.360 nan 0.000 0.446 84 G N 4.138 112.921 108.800 -0.029 0.000 3.434 84 G HA2 0.028 4.009 3.960 0.035 0.000 0.192 84 G HA3 0.028 4.009 3.960 0.035 0.000 0.192 84 G C 0.674 175.521 174.900 -0.089 0.000 1.704 84 G CA -0.381 44.746 45.100 0.044 0.000 0.936 84 G HN 0.576 nan 8.290 nan 0.000 0.623 85 R N 0.287 120.684 120.500 -0.172 0.000 2.280 85 R HA 0.233 4.594 4.340 0.035 0.000 0.207 85 R C 1.341 177.482 176.300 -0.266 0.000 1.043 85 R CA 0.642 56.653 56.100 -0.149 0.000 1.006 85 R CB -0.341 29.908 30.300 -0.085 0.000 0.885 85 R HN 0.796 nan 8.270 nan 0.000 0.467 86 G N 0.020 108.444 108.800 -0.627 0.000 2.725 86 G HA2 -0.285 3.695 3.960 0.035 0.000 0.220 86 G HA3 -0.285 3.695 3.960 0.035 0.000 0.220 86 G C 0.002 174.630 174.900 -0.453 0.000 1.357 86 G CA -0.144 44.516 45.100 -0.733 0.000 0.866 86 G HN 0.394 nan 8.290 nan 0.000 0.548 87 W N 0.136 121.473 121.300 0.062 0.000 2.519 87 W HA 0.118 4.800 4.660 0.036 0.000 0.266 87 W C 2.348 178.911 176.519 0.073 0.000 1.253 87 W CA 0.670 58.108 57.345 0.154 0.000 1.274 87 W CB 0.038 29.610 29.460 0.186 0.000 1.114 87 W HN 0.458 nan 8.180 nan 0.000 0.596 88 N N -0.369 118.476 118.700 0.241 0.000 2.254 88 N HA 0.077 4.837 4.740 0.035 0.000 0.190 88 N C 0.161 175.723 175.510 0.086 0.000 1.107 88 N CA 0.580 53.723 53.050 0.155 0.000 0.869 88 N CB 0.751 39.316 38.487 0.129 0.000 0.983 88 N HN -0.034 nan 8.380 nan 0.000 0.487 89 I N 1.584 122.184 120.570 0.050 0.000 2.377 89 I HA 0.174 4.365 4.170 0.035 0.000 0.293 89 I C 0.688 176.818 176.117 0.022 0.000 0.987 89 I CA -0.815 60.496 61.300 0.019 0.000 1.185 89 I CB 1.841 39.834 38.000 -0.010 0.000 1.341 89 I HN -0.164 nan 8.210 nan 0.000 0.455 90 K N 4.011 124.420 120.400 0.016 0.000 2.447 90 K HA 0.263 4.604 4.320 0.035 0.000 0.281 90 K C 0.395 176.990 176.600 -0.008 0.000 1.031 90 K CA 0.002 56.298 56.287 0.016 0.000 1.019 90 K CB 0.644 33.134 32.500 -0.017 0.000 0.918 90 K HN 0.877 nan 8.250 nan 0.000 0.476 91 G N 1.785 110.616 108.800 0.052 0.000 2.557 91 G HA2 0.532 4.513 3.960 0.035 0.000 0.292 91 G HA3 0.532 4.513 3.960 0.035 0.000 0.292 91 G C -1.065 173.752 174.900 -0.139 0.000 1.237 91 G CA -0.592 44.550 45.100 0.069 0.000 0.978 91 G HN 0.701 nan 8.290 nan 0.000 0.498 92 A N -0.238 122.465 122.820 -0.195 0.000 2.842 92 A HA 0.616 4.957 4.320 0.035 0.000 0.339 92 A C -0.031 177.388 177.584 -0.275 0.000 1.177 92 A CA -0.339 51.416 52.037 -0.469 0.000 0.797 92 A CB -0.070 18.345 19.000 -0.976 0.000 1.094 92 A HN 1.056 nan 8.150 nan 0.000 0.474 93 H N -2.205 116.811 119.070 -0.091 0.000 3.935 93 H HA 0.552 5.129 4.556 0.036 0.000 0.264 93 H C 0.423 175.753 175.328 0.004 0.000 1.148 93 H CA 0.648 56.692 56.048 -0.007 0.000 1.177 93 H CB 0.437 30.252 29.762 0.088 0.000 1.511 93 H HN 0.540 nan 8.280 nan 0.000 0.745 94 A N 0.643 123.318 122.820 -0.241 0.000 2.622 94 A HA 0.699 5.040 4.320 0.035 0.000 0.283 94 A C 0.994 178.643 177.584 0.107 0.000 0.998 94 A CA 0.199 52.266 52.037 0.049 0.000 0.985 94 A CB -0.213 18.862 19.000 0.125 0.000 1.236 94 A HN 1.115 nan 8.150 nan 0.000 0.559 95 G N -0.157 108.652 108.800 0.016 0.000 2.707 95 G HA2 -0.030 3.951 3.960 0.035 0.000 0.686 95 G HA3 -0.030 3.951 3.960 0.035 0.000 0.686 95 G C -2.029 172.866 174.900 -0.009 0.000 1.315 95 G CA -0.229 44.895 45.100 0.040 0.000 0.832 95 G HN 0.008 nan 8.290 nan 0.000 0.573 96 P HA 0.060 nan 4.420 nan 0.000 0.223 96 P C 1.792 179.046 177.300 -0.077 0.000 1.151 96 P CA 2.031 65.096 63.100 -0.059 0.000 0.787 96 P CB 0.143 31.812 31.700 -0.052 0.000 0.788 97 T N -2.626 111.883 114.554 -0.075 0.000 2.976 97 T HA -0.030 4.340 4.350 0.035 0.000 0.257 97 T C 1.067 175.529 174.700 -0.398 0.000 1.051 97 T CA 0.953 62.908 62.100 -0.243 0.000 1.141 97 T CB -0.535 68.161 68.868 -0.286 0.000 0.881 97 T HN 0.172 nan 8.240 nan 0.000 0.461 98 W N 1.510 122.764 121.300 -0.076 0.000 2.762 98 W HA 0.268 4.949 4.660 0.035 0.000 0.265 98 W C 2.080 178.561 176.519 -0.062 0.000 1.263 98 W CA -0.582 56.718 57.345 -0.075 0.000 1.411 98 W CB -0.242 29.186 29.460 -0.054 0.000 1.065 98 W HN 0.088 nan 8.180 nan 0.000 0.609 99 N N 0.894 119.613 118.700 0.031 0.000 2.061 99 N HA -0.154 4.607 4.740 0.035 0.000 0.193 99 N C -1.052 174.468 175.510 0.017 0.000 1.030 99 N CA 1.546 54.542 53.050 -0.090 0.000 0.856 99 N CB -1.961 36.404 38.487 -0.203 0.000 1.023 99 N HN 0.066 nan 8.380 nan 0.000 0.424 100 P HA -0.026 nan 4.420 nan 0.000 0.222 100 P C 1.039 178.379 177.300 0.067 0.000 1.147 100 P CA 0.941 64.048 63.100 0.012 0.000 0.790 100 P CB -0.025 31.655 31.700 -0.034 0.000 0.780 101 I N -5.368 115.267 120.570 0.108 0.000 3.833 101 I HA 0.379 4.570 4.170 0.035 0.000 0.328 101 I C -0.137 176.212 176.117 0.386 0.000 1.554 101 I CA -0.479 60.946 61.300 0.207 0.000 1.116 101 I CB 0.270 38.356 38.000 0.144 0.000 1.182 101 I HN -0.188 nan 8.210 nan 0.000 0.459 102 S N 0.473 116.391 115.700 0.363 0.000 2.625 102 S HA 0.673 5.164 4.470 0.035 0.000 0.271 102 S C -1.074 173.759 174.600 0.387 0.000 1.161 102 S CA -0.791 57.677 58.200 0.447 0.000 0.820 102 S CB 2.495 66.026 63.200 0.551 0.000 1.137 102 S HN 0.095 nan 8.310 nan 0.000 0.470 103 I N 1.595 122.366 120.570 0.336 0.000 2.378 103 I HA 0.510 4.700 4.170 0.035 0.000 0.291 103 I C 0.658 176.813 176.117 0.064 0.000 0.992 103 I CA -0.211 61.235 61.300 0.242 0.000 1.154 103 I CB 1.053 39.232 38.000 0.298 0.000 1.315 103 I HN 1.027 nan 8.210 nan 0.000 0.448 104 G N 7.642 116.255 108.800 -0.312 0.000 2.335 104 G HA2 0.637 4.618 3.960 0.035 0.000 0.314 104 G HA3 0.637 4.618 3.960 0.035 0.000 0.314 104 G C -0.431 174.321 174.900 -0.248 0.000 1.129 104 G CA -0.401 44.235 45.100 -0.773 0.000 0.912 104 G HN 0.614 nan 8.290 nan 0.000 0.443 105 I N 0.126 120.631 120.570 -0.108 0.000 2.433 105 I HA 0.773 4.964 4.170 0.035 0.000 0.292 105 I C -0.428 175.591 176.117 -0.163 0.000 1.001 105 I CA -0.796 60.454 61.300 -0.083 0.000 1.119 105 I CB 2.497 40.464 38.000 -0.054 0.000 1.289 105 I HN 0.304 nan 8.210 nan 0.000 0.438 106 S N 5.548 121.045 115.700 -0.339 0.000 2.519 106 S HA 0.632 5.122 4.470 0.035 0.000 0.309 106 S C -0.888 173.552 174.600 -0.266 0.000 1.100 106 S CA -0.467 57.489 58.200 -0.408 0.000 1.059 106 S CB 0.681 63.134 63.200 -1.246 0.000 1.008 106 S HN 0.461 nan 8.310 nan 0.000 0.478 107 F N 4.082 124.009 119.950 -0.040 0.000 2.438 107 F HA 0.378 4.923 4.527 0.031 0.000 0.356 107 F C 0.926 176.831 175.800 0.174 0.000 1.099 107 F CA -0.345 57.691 58.000 0.060 0.000 1.185 107 F CB 0.812 39.810 39.000 -0.004 0.000 1.115 107 F HN 0.367 nan 8.300 nan 0.000 0.526 108 M N 4.025 123.766 119.600 0.234 0.000 2.266 108 M HA 0.444 4.944 4.480 0.035 0.000 0.340 108 M C 0.507 176.972 176.300 0.275 0.000 1.486 108 M CA 0.255 55.645 55.300 0.150 0.000 1.209 108 M CB -0.204 32.394 32.600 -0.004 0.000 1.714 108 M HN 0.849 nan 8.290 nan 0.000 0.459 109 G N 2.489 111.370 108.800 0.135 0.000 2.369 109 G HA2 -0.062 3.919 3.960 0.035 0.000 0.293 109 G HA3 -0.062 3.919 3.960 0.035 0.000 0.293 109 G C -2.031 172.603 174.900 -0.443 0.000 1.301 109 G CA -0.946 44.079 45.100 -0.125 0.000 0.913 109 G HN 0.607 nan 8.290 nan 0.000 0.540 110 N N -0.267 118.050 118.700 -0.638 0.000 2.442 110 N HA 0.452 5.213 4.740 0.035 0.000 0.274 110 N C -1.095 174.140 175.510 -0.458 0.000 1.002 110 N CA -0.497 52.303 53.050 -0.418 0.000 0.910 110 N CB 1.233 39.573 38.487 -0.245 0.000 1.244 110 N HN 0.477 nan 8.380 nan 0.000 0.492 111 Y N 3.493 124.038 120.300 0.409 0.000 2.839 111 Y HA 0.277 4.844 4.550 0.029 0.000 0.361 111 Y C 1.708 177.638 175.900 0.051 0.000 1.008 111 Y CA -0.437 57.745 58.100 0.136 0.000 1.534 111 Y CB 0.399 38.875 38.460 0.027 0.000 1.395 111 Y HN 0.423 nan 8.280 nan 0.000 0.534 112 M N 0.090 119.763 119.600 0.122 0.000 2.160 112 M HA -0.044 4.457 4.480 0.035 0.000 0.264 112 M C 0.509 176.837 176.300 0.046 0.000 1.073 112 M CA 1.340 56.681 55.300 0.069 0.000 1.142 112 M CB -0.130 32.510 32.600 0.066 0.000 1.358 112 M HN 0.394 nan 8.290 nan 0.000 0.422 113 N N 0.281 119.006 118.700 0.042 0.000 2.291 113 N HA 0.242 5.003 4.740 0.035 0.000 0.244 113 N C -0.383 175.153 175.510 0.044 0.000 1.216 113 N CA 0.048 53.118 53.050 0.032 0.000 0.879 113 N CB 1.375 39.873 38.487 0.019 0.000 1.167 113 N HN 0.233 nan 8.380 nan 0.000 0.515 114 R N 0.207 120.754 120.500 0.078 0.000 2.680 114 R HA 0.464 4.825 4.340 0.035 0.000 0.269 114 R C -1.112 175.308 176.300 0.200 0.000 1.026 114 R CA -0.746 55.418 56.100 0.107 0.000 0.889 114 R CB 2.621 32.976 30.300 0.091 0.000 1.241 114 R HN -0.029 nan 8.270 nan 0.000 0.463 115 V N -0.302 119.692 119.914 0.134 0.000 2.881 115 V HA 0.712 4.853 4.120 0.035 0.000 0.316 115 V C -2.598 173.505 176.094 0.015 0.000 1.070 115 V CA -2.529 59.797 62.300 0.043 0.000 0.976 115 V CB 1.601 33.397 31.823 -0.045 0.000 1.038 115 V HN 0.590 nan 8.190 nan 0.000 0.446 116 P HA 0.353 nan 4.420 nan 0.000 0.274 116 P C -2.638 174.620 177.300 -0.070 0.000 1.231 116 P CA -1.140 61.820 63.100 -0.233 0.000 0.790 116 P CB -0.104 31.289 31.700 -0.512 0.000 0.951 117 P HA 0.099 nan 4.420 nan 0.000 0.272 117 P C -2.083 175.229 177.300 0.020 0.000 1.240 117 P CA -1.380 61.724 63.100 0.007 0.000 0.791 117 P CB -0.327 31.382 31.700 0.016 0.000 0.978 118 P HA -0.159 nan 4.420 nan 0.000 0.217 118 P C 1.595 178.918 177.300 0.038 0.000 1.148 118 P CA 1.740 64.856 63.100 0.027 0.000 0.828 118 P CB -0.185 31.526 31.700 0.018 0.000 0.783 119 R N -0.530 119.992 120.500 0.037 0.000 2.189 119 R HA 0.072 4.432 4.340 0.035 0.000 0.218 119 R C 1.838 178.173 176.300 0.059 0.000 1.074 119 R CA 1.437 57.559 56.100 0.038 0.000 0.991 119 R CB -0.983 29.335 30.300 0.031 0.000 0.883 119 R HN 0.051 nan 8.270 nan 0.000 0.457 120 A N 1.940 124.815 122.820 0.092 0.000 1.898 120 A HA 0.072 4.413 4.320 0.035 0.000 0.214 120 A C 2.288 180.018 177.584 0.243 0.000 1.183 120 A CA 0.588 52.719 52.037 0.157 0.000 0.622 120 A CB -0.325 18.802 19.000 0.211 0.000 0.824 120 A HN 0.258 nan 8.150 nan 0.000 0.444 121 L N -0.871 120.483 121.223 0.218 0.000 2.046 121 L HA -0.173 4.188 4.340 0.035 0.000 0.208 121 L C 2.852 179.796 176.870 0.124 0.000 1.077 121 L CA 1.279 56.272 54.840 0.255 0.000 0.747 121 L CB -0.518 41.645 42.059 0.175 0.000 0.896 121 L HN 0.353 nan 8.230 nan 0.000 0.432 122 R N 0.007 120.540 120.500 0.055 0.000 2.081 122 R HA -0.146 4.215 4.340 0.035 0.000 0.235 122 R C 2.460 178.748 176.300 -0.019 0.000 1.131 122 R CA 1.375 57.473 56.100 -0.003 0.000 0.960 122 R CB -0.499 29.799 30.300 -0.004 0.000 0.856 122 R HN 0.359 nan 8.270 nan 0.000 0.436 123 A N 1.291 124.110 122.820 -0.001 0.000 1.908 123 A HA -0.161 4.179 4.320 0.035 0.000 0.218 123 A C 2.380 179.919 177.584 -0.075 0.000 1.181 123 A CA 1.852 53.864 52.037 -0.042 0.000 0.627 123 A CB -0.653 18.324 19.000 -0.038 0.000 0.818 123 A HN 0.418 nan 8.150 nan 0.000 0.445 124 A N -1.311 121.488 122.820 -0.036 0.000 1.877 124 A HA -0.176 4.165 4.320 0.035 0.000 0.216 124 A C 2.143 179.686 177.584 -0.070 0.000 1.186 124 A CA 1.618 53.627 52.037 -0.046 0.000 0.620 124 A CB -0.492 18.615 19.000 0.178 0.000 0.822 124 A HN 0.508 nan 8.150 nan 0.000 0.443 125 Q N -0.409 119.321 119.800 -0.117 0.000 2.124 125 Q HA -0.187 4.174 4.340 0.035 0.000 0.202 125 Q C 1.932 177.853 176.000 -0.131 0.000 0.977 125 Q CA 1.711 57.386 55.803 -0.213 0.000 0.850 125 Q CB -0.523 28.036 28.738 -0.299 0.000 0.901 125 Q HN 0.770 nan 8.270 nan 0.000 0.429 126 N N 0.845 119.484 118.700 -0.101 0.000 2.188 126 N HA -0.146 4.615 4.740 0.035 0.000 0.184 126 N C 1.672 177.133 175.510 -0.082 0.000 1.018 126 N CA 0.557 53.559 53.050 -0.081 0.000 0.858 126 N CB -0.223 38.224 38.487 -0.068 0.000 0.989 126 N HN 0.137 nan 8.380 nan 0.000 0.426 127 L N 0.589 121.748 121.223 -0.108 0.000 2.012 127 L HA -0.040 4.321 4.340 0.035 0.000 0.210 127 L C 2.002 178.855 176.870 -0.029 0.000 1.073 127 L CA 1.559 56.325 54.840 -0.123 0.000 0.748 127 L CB -0.689 41.203 42.059 -0.277 0.000 0.891 127 L HN 0.261 nan 8.230 nan 0.000 0.431 128 L N -0.681 120.491 121.223 -0.085 0.000 2.046 128 L HA -0.176 4.184 4.340 0.035 0.000 0.208 128 L C 2.699 179.460 176.870 -0.180 0.000 1.077 128 L CA 1.173 55.913 54.840 -0.168 0.000 0.747 128 L CB -1.118 40.806 42.059 -0.225 0.000 0.896 128 L HN 0.402 nan 8.230 nan 0.000 0.432 129 A N -0.717 122.047 122.820 -0.094 0.000 1.933 129 A HA -0.277 4.063 4.320 0.035 0.000 0.218 129 A C 2.513 180.038 177.584 -0.098 0.000 1.175 129 A CA 1.813 53.814 52.037 -0.059 0.000 0.628 129 A CB -1.244 17.732 19.000 -0.041 0.000 0.814 129 A HN 0.586 nan 8.150 nan 0.000 0.444 130 c N -0.502 118.040 118.600 -0.096 0.000 2.413 130 c HA -0.007 4.584 4.570 0.035 0.000 0.276 130 c C 2.952 176.873 174.090 -0.282 0.000 1.236 130 c CA 1.279 57.541 56.329 -0.113 0.000 1.735 130 c CB -1.599 40.902 42.510 -0.016 0.000 2.031 130 c HN 0.616 nan 8.230 nan 0.000 0.474 131 G N -0.078 108.473 108.800 -0.415 0.000 2.440 131 G HA2 -0.160 3.820 3.960 0.035 0.000 0.218 131 G HA3 -0.160 3.820 3.960 0.035 0.000 0.218 131 G C 1.721 176.284 174.900 -0.562 0.000 1.154 131 G CA 1.381 45.907 45.100 -0.958 0.000 0.767 131 G HN 0.473 nan 8.290 nan 0.000 0.552 132 V N 1.499 121.223 119.914 -0.318 0.000 2.307 132 V HA -0.109 4.031 4.120 0.035 0.000 0.245 132 V C 3.338 179.341 176.094 -0.153 0.000 1.045 132 V CA 2.002 64.203 62.300 -0.164 0.000 1.024 132 V CB -0.899 30.910 31.823 -0.023 0.000 0.651 132 V HN 0.471 nan 8.190 nan 0.000 0.449 133 A N -0.420 122.312 122.820 -0.147 0.000 1.978 133 A HA -0.157 4.184 4.320 0.035 0.000 0.220 133 A C 2.131 179.627 177.584 -0.145 0.000 1.170 133 A CA 1.729 53.696 52.037 -0.117 0.000 0.636 133 A CB -0.527 18.416 19.000 -0.095 0.000 0.810 133 A HN 0.536 nan 8.150 nan 0.000 0.448 134 L N -1.715 119.369 121.223 -0.231 0.000 2.492 134 L HA 0.150 4.511 4.340 0.035 0.000 0.223 134 L C 1.813 178.551 176.870 -0.220 0.000 1.132 134 L CA 0.582 55.278 54.840 -0.242 0.000 0.850 134 L CB -0.219 41.614 42.059 -0.376 0.000 0.966 134 L HN 0.608 nan 8.230 nan 0.000 0.454 135 G N -0.532 108.140 108.800 -0.214 0.000 2.176 135 G HA2 -0.345 3.636 3.960 0.035 0.000 0.253 135 G HA3 -0.345 3.636 3.960 0.035 0.000 0.253 135 G C 1.045 175.836 174.900 -0.182 0.000 0.979 135 G CA 0.493 45.501 45.100 -0.154 0.000 0.641 135 G HN 0.408 nan 8.290 nan 0.000 0.530 136 A N -0.726 121.895 122.820 -0.331 0.000 1.968 136 A HA 0.585 4.926 4.320 0.035 0.000 0.217 136 A C 1.210 178.682 177.584 -0.187 0.000 1.169 136 A CA 1.362 53.204 52.037 -0.325 0.000 0.638 136 A CB 0.030 18.563 19.000 -0.778 0.000 0.812 136 A HN 0.786 nan 8.150 nan 0.000 0.446 137 L N -0.754 120.328 121.223 -0.235 0.000 2.333 137 L HA 0.425 4.786 4.340 0.035 0.000 0.269 137 L C 0.084 176.935 176.870 -0.031 0.000 1.010 137 L CA -1.010 53.762 54.840 -0.114 0.000 0.818 137 L CB 1.759 43.669 42.059 -0.250 0.000 1.306 137 L HN 0.159 nan 8.230 nan 0.000 0.430 138 R N 0.127 120.659 120.500 0.053 0.000 2.643 138 R HA 0.045 4.405 4.340 0.035 0.000 0.270 138 R C 1.279 177.673 176.300 0.156 0.000 1.061 138 R CA 0.254 56.398 56.100 0.074 0.000 1.107 138 R CB 0.828 31.164 30.300 0.059 0.000 0.999 138 R HN 0.825 nan 8.270 nan 0.000 0.460 139 S N 1.338 117.104 115.700 0.109 0.000 2.419 139 S HA -0.156 4.335 4.470 0.035 0.000 0.235 139 S C 0.908 175.621 174.600 0.190 0.000 1.019 139 S CA 1.187 59.472 58.200 0.142 0.000 0.982 139 S CB -0.203 63.039 63.200 0.070 0.000 0.789 139 S HN 0.762 nan 8.310 nan 0.000 0.490 140 N N 1.071 119.846 118.700 0.126 0.000 2.453 140 N HA 0.110 4.871 4.740 0.035 0.000 0.270 140 N C -0.184 175.372 175.510 0.076 0.000 1.195 140 N CA -0.863 52.229 53.050 0.071 0.000 0.902 140 N CB -1.118 37.369 38.487 0.000 0.000 1.186 140 N HN 0.677 nan 8.380 nan 0.000 0.510 141 Y N -0.041 120.336 120.300 0.130 0.000 2.652 141 Y HA 0.258 4.829 4.550 0.035 0.000 0.344 141 Y C -0.098 175.905 175.900 0.171 0.000 1.254 141 Y CA -0.714 57.410 58.100 0.040 0.000 1.480 141 Y CB 0.411 38.845 38.460 -0.043 0.000 1.345 141 Y HN 0.025 nan 8.280 nan 0.000 0.617 142 E N 2.449 122.761 120.200 0.188 0.000 2.171 142 E HA 0.504 4.875 4.350 0.035 0.000 0.271 142 E C -1.301 175.524 176.600 0.375 0.000 0.916 142 E CA -1.100 55.419 56.400 0.198 0.000 0.774 142 E CB 2.252 32.018 29.700 0.110 0.000 1.128 142 E HN 0.549 nan 8.360 nan 0.000 0.403 143 V N 4.207 124.333 119.914 0.353 0.000 2.439 143 V HA 0.282 4.423 4.120 0.035 0.000 0.282 143 V C 0.063 176.270 176.094 0.188 0.000 1.039 143 V CA -0.456 62.078 62.300 0.390 0.000 0.913 143 V CB 1.020 33.179 31.823 0.561 0.000 0.983 143 V HN 0.533 nan 8.190 nan 0.000 0.460 144 K N 2.695 123.201 120.400 0.176 0.000 2.375 144 K HA 0.594 4.935 4.320 0.035 0.000 0.249 144 K C 0.081 176.792 176.600 0.185 0.000 0.942 144 K CA -0.488 55.828 56.287 0.049 0.000 0.806 144 K CB 2.536 34.939 32.500 -0.162 0.000 1.227 144 K HN 0.811 nan 8.250 nan 0.000 0.430 145 G N -0.207 108.771 108.800 0.298 0.000 2.448 145 G HA2 0.076 4.057 3.960 0.035 0.000 0.285 145 G HA3 0.076 4.057 3.960 0.035 0.000 0.285 145 G C 0.695 175.720 174.900 0.208 0.000 1.176 145 G CA -0.167 45.132 45.100 0.331 0.000 0.852 145 G HN 0.851 nan 8.290 nan 0.000 0.530 146 H N 1.202 120.317 119.070 0.076 0.000 2.353 146 H HA -0.190 4.386 4.556 0.034 0.000 0.298 146 H C 2.592 177.903 175.328 -0.028 0.000 1.103 146 H CA 1.678 57.750 56.048 0.041 0.000 1.293 146 H CB 0.300 30.123 29.762 0.101 0.000 1.372 146 H HN 0.608 nan 8.280 nan 0.000 0.501 147 R N 0.290 120.774 120.500 -0.025 0.000 2.285 147 R HA -0.075 4.286 4.340 0.035 0.000 0.213 147 R C 0.746 176.973 176.300 -0.121 0.000 1.068 147 R CA 1.573 57.567 56.100 -0.177 0.000 1.004 147 R CB 0.054 30.153 30.300 -0.336 0.000 0.873 147 R HN 0.364 nan 8.270 nan 0.000 0.467 148 D N 0.870 121.246 120.400 -0.040 0.000 2.348 148 D HA -0.036 4.625 4.640 0.035 0.000 0.211 148 D C 1.667 177.896 176.300 -0.119 0.000 0.998 148 D CA 1.100 55.083 54.000 -0.029 0.000 0.873 148 D CB 0.876 41.700 40.800 0.040 0.000 0.925 148 D HN 0.365 nan 8.370 nan 0.000 0.524 149 V N -3.512 116.303 119.914 -0.165 0.000 3.562 149 V HA 0.289 4.430 4.120 0.035 0.000 0.270 149 V C 0.418 176.489 176.094 -0.038 0.000 1.418 149 V CA -0.132 62.022 62.300 -0.244 0.000 1.033 149 V CB 0.667 32.011 31.823 -0.799 0.000 0.820 149 V HN -0.163 nan 8.190 nan 0.000 0.441 150 Q N 0.224 120.011 119.800 -0.021 0.000 2.495 150 Q HA 0.489 4.849 4.340 0.035 0.000 0.287 150 Q C -2.972 172.970 176.000 -0.096 0.000 1.078 150 Q CA -2.140 53.653 55.803 -0.018 0.000 0.793 150 Q CB 2.472 31.217 28.738 0.011 0.000 1.459 150 Q HN 0.050 nan 8.270 nan 0.000 0.422 151 P HA 0.055 nan 4.420 nan 0.000 0.263 151 P C -0.801 176.416 177.300 -0.137 0.000 1.276 151 P CA 0.946 63.996 63.100 -0.083 0.000 0.986 151 P CB 0.107 31.783 31.700 -0.040 0.000 1.105 152 T N 1.488 115.937 114.554 -0.175 0.000 2.722 152 T HA 0.198 4.569 4.350 0.035 0.000 0.314 152 T C 0.576 175.178 174.700 -0.164 0.000 1.675 152 T CA -0.593 61.403 62.100 -0.174 0.000 1.003 152 T CB 0.335 69.033 68.868 -0.285 0.000 1.602 152 T HN -0.025 nan 8.240 nan 0.000 0.496 153 L N 1.255 122.423 121.223 -0.093 0.000 2.341 153 L HA 0.208 4.569 4.340 0.035 0.000 0.214 153 L C 1.673 178.452 176.870 -0.150 0.000 1.115 153 L CA 0.382 55.166 54.840 -0.093 0.000 0.820 153 L CB -0.193 41.864 42.059 -0.003 0.000 0.944 153 L HN 0.637 nan 8.230 nan 0.000 0.452 154 S N 1.201 116.854 115.700 -0.078 0.000 2.558 154 S HA 0.038 4.529 4.470 0.035 0.000 0.288 154 S C -1.483 173.042 174.600 -0.125 0.000 1.318 154 S CA -0.990 57.145 58.200 -0.108 0.000 1.056 154 S CB 0.625 64.029 63.200 0.340 0.000 0.853 154 S HN 0.051 nan 8.310 nan 0.000 0.505 155 P HA 0.226 nan 4.420 nan 0.000 0.255 155 P C 0.363 177.247 177.300 -0.692 0.000 1.427 155 P CA 0.397 63.295 63.100 -0.337 0.000 0.863 155 P CB -0.922 30.761 31.700 -0.029 0.000 1.444 156 G N 0.845 109.261 108.800 -0.639 0.000 2.907 156 G HA2 -0.160 3.821 3.960 0.035 0.000 0.686 156 G HA3 -0.160 3.821 3.960 0.035 0.000 0.686 156 G C 0.004 174.846 174.900 -0.096 0.000 1.115 156 G CA -0.462 44.458 45.100 -0.300 0.000 0.760 156 G HN -0.040 nan 8.290 nan 0.000 0.620 157 D N 0.746 121.121 120.400 -0.042 0.000 2.127 157 D HA -0.154 4.507 4.640 0.035 0.000 0.190 157 D C 2.620 178.932 176.300 0.020 0.000 1.000 157 D CA 1.784 55.783 54.000 -0.001 0.000 0.839 157 D CB 0.047 40.846 40.800 -0.002 0.000 0.955 157 D HN 0.556 nan 8.370 nan 0.000 0.446 158 R N -0.049 120.457 120.500 0.010 0.000 2.115 158 R HA -0.036 4.325 4.340 0.035 0.000 0.226 158 R C 2.291 178.541 176.300 -0.084 0.000 1.100 158 R CA 0.326 56.416 56.100 -0.018 0.000 0.980 158 R CB -0.806 29.500 30.300 0.009 0.000 0.875 158 R HN 0.251 nan 8.270 nan 0.000 0.445 159 L N 0.199 121.363 121.223 -0.097 0.000 2.109 159 L HA -0.089 4.271 4.340 0.035 0.000 0.207 159 L C 2.230 178.931 176.870 -0.283 0.000 1.086 159 L CA 1.415 56.093 54.840 -0.271 0.000 0.760 159 L CB -0.784 41.056 42.059 -0.366 0.000 0.910 159 L HN 0.030 nan 8.230 nan 0.000 0.437 160 Y N 0.807 120.936 120.300 -0.285 0.000 2.224 160 Y HA -0.271 4.299 4.550 0.034 0.000 0.289 160 Y C 2.596 178.294 175.900 -0.336 0.000 1.146 160 Y CA 2.165 60.090 58.100 -0.292 0.000 1.182 160 Y CB -0.212 38.128 38.460 -0.199 0.000 0.983 160 Y HN 0.513 nan 8.280 nan 0.000 0.524 161 E N -0.005 120.049 120.200 -0.242 0.000 2.118 161 E HA -0.215 4.156 4.350 0.035 0.000 0.195 161 E C 2.072 178.434 176.600 -0.398 0.000 0.992 161 E CA 1.855 58.078 56.400 -0.296 0.000 0.804 161 E CB -0.343 29.273 29.700 -0.140 0.000 0.741 161 E HN 0.623 nan 8.360 nan 0.000 0.458 162 I N 1.483 121.817 120.570 -0.393 0.000 2.163 162 I HA -0.226 3.965 4.170 0.035 0.000 0.240 162 I C 2.633 178.291 176.117 -0.765 0.000 1.081 162 I CA 1.083 62.138 61.300 -0.410 0.000 1.353 162 I CB -0.437 37.380 38.000 -0.305 0.000 1.054 162 I HN 0.310 nan 8.210 nan 0.000 0.407 163 I N -0.988 118.926 120.570 -1.094 0.000 2.454 163 I HA -0.260 3.931 4.170 0.035 0.000 0.254 163 I C 2.184 177.596 176.117 -1.176 0.000 1.156 163 I CA 1.393 61.728 61.300 -1.608 0.000 1.433 163 I CB -0.641 36.597 38.000 -1.272 0.000 1.082 163 I HN 0.304 nan 8.210 nan 0.000 0.432 164 Q N 1.302 120.356 119.800 -1.244 0.000 2.291 164 Q HA -0.157 4.204 4.340 0.035 0.000 0.206 164 Q C 2.233 177.851 176.000 -0.637 0.000 0.976 164 Q CA 2.218 57.150 55.803 -1.452 0.000 0.875 164 Q CB -0.196 27.872 28.738 -1.117 0.000 0.927 164 Q HN 0.817 nan 8.270 nan 0.000 0.450 165 T N -3.042 111.277 114.554 -0.392 0.000 3.067 165 T HA -0.061 4.310 4.350 0.035 0.000 0.261 165 T C 0.268 175.066 174.700 0.163 0.000 1.110 165 T CA -0.370 61.682 62.100 -0.080 0.000 1.113 165 T CB -0.050 68.804 68.868 -0.023 0.000 0.917 165 T HN 0.088 nan 8.240 nan 0.000 0.499 166 W N 2.651 123.919 121.300 -0.054 0.000 2.257 166 W HA 0.414 5.093 4.660 0.031 0.000 0.337 166 W C 1.951 178.510 176.519 0.067 0.000 1.321 166 W CA -1.077 56.293 57.345 0.042 0.000 1.267 166 W CB -0.015 29.511 29.460 0.110 0.000 1.187 166 W HN 0.178 nan 8.180 nan 0.000 0.565 167 S N 1.656 117.487 115.700 0.218 0.000 2.380 167 S HA -0.257 4.234 4.470 0.035 0.000 0.229 167 S C 1.574 176.139 174.600 -0.059 0.000 1.043 167 S CA 1.679 59.894 58.200 0.024 0.000 1.038 167 S CB -0.348 62.802 63.200 -0.083 0.000 0.872 167 S HN 0.502 nan 8.310 nan 0.000 0.456 168 H N -1.562 117.549 119.070 0.068 0.000 2.548 168 H HA 0.128 4.705 4.556 0.035 0.000 0.265 168 H C 0.141 175.542 175.328 0.122 0.000 0.969 168 H CA 0.146 56.168 56.048 -0.043 0.000 1.155 168 H CB -0.166 29.407 29.762 -0.315 0.000 1.394 168 H HN 0.509 nan 8.280 nan 0.000 0.570 169 Y N 2.069 122.498 120.300 0.215 0.000 2.578 169 Y HA 0.107 4.678 4.550 0.035 0.000 0.339 169 Y C 0.338 176.293 175.900 0.091 0.000 1.231 169 Y CA 0.205 58.394 58.100 0.149 0.000 1.461 169 Y CB 0.384 38.882 38.460 0.064 0.000 1.323 169 Y HN -0.031 nan 8.280 nan 0.000 0.590 170 R N 4.239 124.315 120.500 -0.707 0.000 2.564 170 R HA 0.632 4.993 4.340 0.035 0.000 0.284 170 R C -0.429 175.479 176.300 -0.653 0.000 1.031 170 R CA -0.287 55.556 56.100 -0.430 0.000 0.904 170 R CB 1.200 31.427 30.300 -0.121 0.000 1.199 170 R HN 1.004 nan 8.270 nan 0.000 0.443 171 A N 0.000 122.665 122.820 -0.258 0.000 2.254 171 A HA 0.000 4.341 4.320 0.035 0.000 0.244 171 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 171 A CB 0.000 19.016 19.000 0.026 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486