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 1shk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEPIFMVGA RGCGKTTVGR ELARALGYEF VDTDIFMQHT SGMTVADVVA DATA SEQUENCE AEGWPGFRRR ESEALQAVAT PNRVVATGGG MVLLEQNRQF MRAHGTVVYL DATA SEQUENCE FAPAEELALR LQXXXXXXXX XXXXXRPIAE EMEAVLRERE ALYQDVAHYV DATA SEQUENCE VDATQPPAAI VCELMQTMRL PA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.620 32.600 0.032 0.000 1.302 2 T N -0.730 113.829 114.554 0.010 0.000 3.037 2 T HA 0.135 4.485 4.350 0.001 0.000 0.251 2 T C 0.693 175.315 174.700 -0.130 0.000 1.079 2 T CA 0.608 62.658 62.100 -0.083 0.000 1.067 2 T CB -0.099 68.731 68.868 -0.063 0.000 0.948 2 T HN 0.708 nan 8.240 nan 0.000 0.496 3 E N 2.879 123.038 120.200 -0.069 0.000 2.374 3 E HA 0.167 4.517 4.350 0.001 0.000 0.260 3 E C -2.932 173.598 176.600 -0.117 0.000 1.101 3 E CA -2.301 54.056 56.400 -0.073 0.000 0.907 3 E CB 0.363 30.047 29.700 -0.026 0.000 1.014 3 E HN 0.028 nan 8.360 nan 0.000 0.427 4 P HA 0.197 nan 4.420 nan 0.000 0.271 4 P C -0.434 176.617 177.300 -0.416 0.000 1.226 4 P CA 0.262 63.152 63.100 -0.349 0.000 0.765 4 P CB 0.252 31.663 31.700 -0.481 0.000 0.835 5 I N 4.395 124.776 120.570 -0.315 0.000 2.315 5 I HA 0.265 4.435 4.170 0.001 0.000 0.291 5 I C 0.113 176.095 176.117 -0.224 0.000 1.006 5 I CA -0.608 60.611 61.300 -0.135 0.000 1.265 5 I CB 0.285 38.307 38.000 0.036 0.000 1.387 5 I HN 0.156 nan 8.210 nan 0.000 0.475 6 F N 6.433 126.473 119.950 0.150 0.000 2.410 6 F HA 0.443 4.970 4.527 0.001 0.000 0.349 6 F C 0.224 176.122 175.800 0.163 0.000 1.117 6 F CA -0.761 57.324 58.000 0.141 0.000 1.104 6 F CB 1.047 40.136 39.000 0.148 0.000 1.122 6 F HN 0.200 nan 8.300 nan 0.000 0.483 7 M N 5.259 125.044 119.600 0.309 0.000 2.157 7 M HA 0.506 4.987 4.480 0.001 0.000 0.354 7 M C -0.448 176.009 176.300 0.260 0.000 1.170 7 M CA -0.762 54.694 55.300 0.260 0.000 1.060 7 M CB 1.025 33.756 32.600 0.217 0.000 1.615 7 M HN 0.424 nan 8.290 nan 0.000 0.460 8 V N 0.377 120.448 119.914 0.262 0.000 2.960 8 V HA 1.152 5.273 4.120 0.001 0.000 0.315 8 V C -0.042 176.149 176.094 0.162 0.000 1.087 8 V CA -0.314 62.137 62.300 0.252 0.000 0.982 8 V CB 1.792 33.801 31.823 0.310 0.000 1.039 8 V HN 1.087 nan 8.190 nan 0.000 0.437 9 G N 0.593 109.382 108.800 -0.017 0.000 2.352 9 G HA2 0.646 4.607 3.960 0.001 0.000 0.302 9 G HA3 0.646 4.607 3.960 0.001 0.000 0.302 9 G C -0.586 174.194 174.900 -0.200 0.000 1.370 9 G CA -0.174 44.666 45.100 -0.433 0.000 0.918 9 G HN 1.851 nan 8.290 nan 0.000 0.610 10 A N -0.133 122.565 122.820 -0.203 0.000 2.313 10 A HA 0.763 5.084 4.320 0.001 0.000 0.261 10 A C 0.895 178.491 177.584 0.020 0.000 1.090 10 A CA -0.092 51.968 52.037 0.038 0.000 0.807 10 A CB 0.236 19.275 19.000 0.065 0.000 1.055 10 A HN 0.877 nan 8.150 nan 0.000 0.492 11 R N -0.204 120.323 120.500 0.045 0.000 2.537 11 R HA 0.303 4.644 4.340 0.001 0.000 0.281 11 R C 1.349 177.651 176.300 0.003 0.000 0.988 11 R CA 1.781 57.900 56.100 0.031 0.000 1.077 11 R CB -0.079 30.236 30.300 0.025 0.000 0.932 11 R HN 1.561 nan 8.270 nan 0.000 0.409 12 G N 1.427 110.229 108.800 0.003 0.000 2.194 12 G HA2 -0.358 3.602 3.960 0.001 0.000 0.236 12 G HA3 -0.358 3.602 3.960 0.001 0.000 0.236 12 G C 1.015 175.893 174.900 -0.036 0.000 0.987 12 G CA 0.169 45.259 45.100 -0.016 0.000 0.635 12 G HN 0.805 nan 8.290 nan 0.000 0.520 13 C N 0.570 119.845 119.300 -0.042 0.000 2.522 13 C HA 0.543 5.004 4.460 0.001 0.000 0.271 13 C C 2.282 177.251 174.990 -0.034 0.000 1.425 13 C CA 0.799 59.776 59.018 -0.067 0.000 1.751 13 C CB -0.999 26.685 27.740 -0.094 0.000 1.775 13 C HN 2.441 nan 8.230 nan 0.000 0.557 14 G N 0.978 109.775 108.800 -0.005 0.000 2.142 14 G HA2 -0.249 3.711 3.960 0.001 0.000 0.225 14 G HA3 -0.249 3.711 3.960 0.001 0.000 0.225 14 G C 0.712 175.632 174.900 0.034 0.000 1.015 14 G CA 0.463 45.567 45.100 0.006 0.000 0.716 14 G HN 0.612 nan 8.290 nan 0.000 0.508 15 K N -0.647 119.795 120.400 0.069 0.000 2.059 15 K HA -0.151 4.170 4.320 0.001 0.000 0.212 15 K C 2.653 179.358 176.600 0.174 0.000 1.050 15 K CA 2.190 58.553 56.287 0.127 0.000 0.927 15 K CB -0.266 32.327 32.500 0.154 0.000 0.714 15 K HN 0.426 nan 8.250 nan 0.000 0.447 16 T N 0.254 114.905 114.554 0.162 0.000 2.770 16 T HA -0.099 4.252 4.350 0.001 0.000 0.263 16 T C 1.952 176.584 174.700 -0.114 0.000 1.039 16 T CA 1.728 63.928 62.100 0.167 0.000 1.142 16 T CB -0.332 68.641 68.868 0.175 0.000 0.868 16 T HN 0.282 nan 8.240 nan 0.000 0.435 17 T N 2.086 116.597 114.554 -0.071 0.000 2.674 17 T HA -0.078 4.273 4.350 0.001 0.000 0.265 17 T C 2.223 176.851 174.700 -0.121 0.000 1.039 17 T CA 1.106 63.136 62.100 -0.117 0.000 1.150 17 T CB -0.635 68.196 68.868 -0.063 0.000 0.864 17 T HN 0.124 nan 8.240 nan 0.000 0.427 18 V N 1.557 121.439 119.914 -0.053 0.000 2.295 18 V HA -0.122 3.998 4.120 0.001 0.000 0.246 18 V C 2.905 178.987 176.094 -0.019 0.000 1.049 18 V CA 1.991 64.274 62.300 -0.029 0.000 1.024 18 V CB -1.506 30.320 31.823 0.005 0.000 0.648 18 V HN 0.619 nan 8.190 nan 0.000 0.447 19 G N 0.534 109.355 108.800 0.036 0.000 2.476 19 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 19 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 19 G C 1.685 176.545 174.900 -0.066 0.000 1.164 19 G CA 1.090 46.285 45.100 0.158 0.000 0.768 19 G HN 0.535 nan 8.290 nan 0.000 0.560 20 R N 0.415 120.573 120.500 -0.571 0.000 2.092 20 R HA 0.047 4.388 4.340 0.001 0.000 0.231 20 R C 2.418 178.591 176.300 -0.212 0.000 1.119 20 R CA 1.242 56.975 56.100 -0.611 0.000 0.970 20 R CB -0.343 29.542 30.300 -0.692 0.000 0.864 20 R HN 0.402 nan 8.270 nan 0.000 0.440 21 E N 0.861 120.968 120.200 -0.155 0.000 2.072 21 E HA -0.175 4.176 4.350 0.001 0.000 0.191 21 E C 1.971 178.535 176.600 -0.060 0.000 0.985 21 E CA 0.882 57.229 56.400 -0.090 0.000 0.801 21 E CB -0.078 29.576 29.700 -0.076 0.000 0.750 21 E HN 0.126 nan 8.360 nan 0.000 0.452 22 L N 1.097 122.298 121.223 -0.038 0.000 2.027 22 L HA -0.097 4.244 4.340 0.001 0.000 0.206 22 L C 2.251 179.107 176.870 -0.023 0.000 1.074 22 L CA 1.983 56.808 54.840 -0.024 0.000 0.745 22 L CB -0.624 41.444 42.059 0.015 0.000 0.898 22 L HN -0.001 nan 8.230 nan 0.000 0.433 23 A N -0.291 122.554 122.820 0.042 0.000 1.908 23 A HA -0.276 4.045 4.320 0.001 0.000 0.218 23 A C 2.547 180.136 177.584 0.008 0.000 1.181 23 A CA 1.957 54.047 52.037 0.088 0.000 0.627 23 A CB -0.701 18.425 19.000 0.211 0.000 0.818 23 A HN 0.528 nan 8.150 nan 0.000 0.445 24 R N -0.398 120.094 120.500 -0.013 0.000 2.073 24 R HA -0.102 4.238 4.340 0.001 0.000 0.234 24 R C 2.283 178.548 176.300 -0.060 0.000 1.134 24 R CA 1.525 57.608 56.100 -0.028 0.000 0.952 24 R CB -0.461 29.817 30.300 -0.038 0.000 0.850 24 R HN 0.424 nan 8.270 nan 0.000 0.433 25 A N 0.718 123.491 122.820 -0.079 0.000 1.978 25 A HA -0.118 4.203 4.320 0.001 0.000 0.220 25 A C 2.011 179.499 177.584 -0.160 0.000 1.170 25 A CA 1.303 53.279 52.037 -0.100 0.000 0.636 25 A CB -0.347 18.596 19.000 -0.095 0.000 0.810 25 A HN 0.389 nan 8.150 nan 0.000 0.448 26 L N -1.832 119.239 121.223 -0.253 0.000 2.585 26 L HA 0.260 4.600 4.340 0.001 0.000 0.226 26 L C 1.559 178.165 176.870 -0.439 0.000 1.113 26 L CA 0.439 54.981 54.840 -0.496 0.000 0.876 26 L CB -0.148 41.329 42.059 -0.970 0.000 1.072 26 L HN 0.540 nan 8.230 nan 0.000 0.468 27 G N -0.711 107.985 108.800 -0.172 0.000 2.147 27 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 27 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 27 G C -0.152 174.872 174.900 0.206 0.000 1.005 27 G CA -0.238 44.863 45.100 0.002 0.000 0.713 27 G HN 0.128 nan 8.290 nan 0.000 0.515 28 Y N 0.557 120.870 120.300 0.021 0.000 2.519 28 Y HA 0.546 5.097 4.550 0.001 0.000 0.324 28 Y C 1.040 176.970 175.900 0.050 0.000 1.214 28 Y CA -2.070 56.045 58.100 0.025 0.000 1.260 28 Y CB 0.635 39.105 38.460 0.017 0.000 1.311 28 Y HN 0.382 nan 8.280 nan 0.000 0.505 29 E N 0.914 121.232 120.200 0.196 0.000 2.343 29 E HA 0.277 4.628 4.350 0.001 0.000 0.269 29 E C -1.469 175.244 176.600 0.190 0.000 1.047 29 E CA -0.407 56.082 56.400 0.148 0.000 0.874 29 E CB 1.099 30.840 29.700 0.067 0.000 1.033 29 E HN 0.369 nan 8.360 nan 0.000 0.409 30 F N 2.316 122.296 119.950 0.050 0.000 2.443 30 F HA 0.431 4.959 4.527 0.001 0.000 0.335 30 F C -0.837 174.984 175.800 0.035 0.000 1.104 30 F CA -0.768 57.257 58.000 0.040 0.000 1.013 30 F CB 1.262 40.287 39.000 0.042 0.000 1.136 30 F HN 0.270 nan 8.300 nan 0.000 0.470 31 V N 2.505 121.852 119.914 -0.944 0.000 2.888 31 V HA 0.539 4.659 4.120 0.001 0.000 0.309 31 V C -1.720 173.786 176.094 -0.980 0.000 1.114 31 V CA -0.746 61.140 62.300 -0.689 0.000 0.940 31 V CB 1.736 33.370 31.823 -0.316 0.000 1.021 31 V HN 0.781 nan 8.190 nan 0.000 0.426 32 D N 2.670 122.765 120.400 -0.509 0.000 2.481 32 D HA 0.328 4.969 4.640 0.001 0.000 0.246 32 D C 1.210 177.478 176.300 -0.054 0.000 1.109 32 D CA 0.410 54.274 54.000 -0.226 0.000 0.845 32 D CB 2.517 43.334 40.800 0.028 0.000 1.160 32 D HN 0.903 nan 8.370 nan 0.000 0.534 33 T N 1.051 115.590 114.554 -0.026 0.000 2.833 33 T HA -0.162 4.188 4.350 0.001 0.000 0.269 33 T C 1.115 175.878 174.700 0.104 0.000 1.054 33 T CA 0.953 63.066 62.100 0.022 0.000 1.135 33 T CB 0.101 68.967 68.868 -0.004 0.000 0.869 33 T HN 0.258 nan 8.240 nan 0.000 0.466 34 D N 1.406 121.877 120.400 0.118 0.000 2.097 34 D HA 0.017 4.657 4.640 0.001 0.000 0.195 34 D C 2.031 178.393 176.300 0.104 0.000 0.989 34 D CA 0.787 54.884 54.000 0.162 0.000 0.827 34 D CB -0.372 40.539 40.800 0.186 0.000 0.966 34 D HN 0.369 nan 8.370 nan 0.000 0.456 35 I N 0.403 121.001 120.570 0.047 0.000 2.179 35 I HA -0.233 3.937 4.170 0.001 0.000 0.242 35 I C 2.202 178.226 176.117 -0.155 0.000 1.088 35 I CA 0.702 61.947 61.300 -0.092 0.000 1.357 35 I CB -0.328 37.609 38.000 -0.106 0.000 1.051 35 I HN -0.078 nan 8.210 nan 0.000 0.409 36 F N 0.626 120.480 119.950 -0.160 0.000 2.091 36 F HA -0.322 4.206 4.527 0.001 0.000 0.299 36 F C 2.530 178.294 175.800 -0.059 0.000 1.103 36 F CA 1.865 59.797 58.000 -0.114 0.000 1.228 36 F CB -0.275 38.676 39.000 -0.083 0.000 0.984 36 F HN -0.039 nan 8.300 nan 0.000 0.477 37 M N -0.319 119.353 119.600 0.120 0.000 2.082 37 M HA -0.296 4.184 4.480 0.001 0.000 0.258 37 M C 2.352 178.631 176.300 -0.034 0.000 1.069 37 M CA 1.791 57.111 55.300 0.032 0.000 1.102 37 M CB -0.684 31.959 32.600 0.071 0.000 1.336 37 M HN 0.283 nan 8.290 nan 0.000 0.404 38 Q N -0.264 119.540 119.800 0.007 0.000 1.935 38 Q HA -0.246 4.094 4.340 0.001 0.000 0.212 38 Q C 1.972 178.019 176.000 0.078 0.000 1.008 38 Q CA 2.066 57.899 55.803 0.051 0.000 0.868 38 Q CB -0.653 28.128 28.738 0.071 0.000 0.946 38 Q HN 0.573 nan 8.270 nan 0.000 0.418 39 H N -0.138 118.869 119.070 -0.106 0.000 2.265 39 H HA -0.127 4.429 4.556 0.001 0.000 0.293 39 H C 2.354 177.556 175.328 -0.211 0.000 1.089 39 H CA 2.250 58.212 56.048 -0.143 0.000 1.244 39 H CB -1.129 28.546 29.762 -0.145 0.000 1.355 39 H HN 0.529 nan 8.280 nan 0.000 0.485 40 T N -1.952 112.460 114.554 -0.236 0.000 2.915 40 T HA -0.122 4.228 4.350 0.001 0.000 0.269 40 T C 2.184 176.794 174.700 -0.150 0.000 1.071 40 T CA 1.578 63.507 62.100 -0.286 0.000 1.132 40 T CB -0.338 68.193 68.868 -0.562 0.000 0.878 40 T HN 0.462 nan 8.240 nan 0.000 0.479 41 S N 0.199 115.836 115.700 -0.106 0.000 2.499 41 S HA 0.472 4.943 4.470 0.001 0.000 0.225 41 S C 2.039 176.618 174.600 -0.035 0.000 1.050 41 S CA 0.621 58.786 58.200 -0.058 0.000 0.928 41 S CB -0.415 62.761 63.200 -0.040 0.000 0.803 41 S HN 1.303 nan 8.310 nan 0.000 0.506 42 G N 1.442 110.229 108.800 -0.021 0.000 2.157 42 G HA2 -0.214 3.747 3.960 0.001 0.000 0.248 42 G HA3 -0.214 3.747 3.960 0.001 0.000 0.248 42 G C -0.086 174.816 174.900 0.002 0.000 0.979 42 G CA 0.447 45.542 45.100 -0.009 0.000 0.650 42 G HN 0.553 nan 8.290 nan 0.000 0.529 43 M N 1.051 120.656 119.600 0.007 0.000 2.436 43 M HA 0.541 5.021 4.480 0.001 0.000 0.331 43 M C 0.641 176.960 176.300 0.031 0.000 1.135 43 M CA -0.463 54.843 55.300 0.010 0.000 0.987 43 M CB 1.890 34.490 32.600 0.001 0.000 1.687 43 M HN 0.184 nan 8.290 nan 0.000 0.445 44 T N 0.381 114.948 114.554 0.021 0.000 2.770 44 T HA 0.258 4.609 4.350 0.001 0.000 0.281 44 T C 1.326 176.033 174.700 0.013 0.000 0.981 44 T CA -0.407 61.710 62.100 0.029 0.000 0.955 44 T CB 0.859 69.733 68.868 0.011 0.000 1.060 44 T HN 0.605 nan 8.240 nan 0.000 0.531 45 V N 1.458 121.367 119.914 -0.009 0.000 2.255 45 V HA -0.027 4.093 4.120 0.001 0.000 0.247 45 V C 2.905 178.866 176.094 -0.222 0.000 1.051 45 V CA 2.171 64.385 62.300 -0.144 0.000 1.018 45 V CB -2.069 29.589 31.823 -0.275 0.000 0.641 45 V HN 1.026 nan 8.190 nan 0.000 0.445 46 A N 0.541 123.266 122.820 -0.158 0.000 1.909 46 A HA -0.400 3.921 4.320 0.001 0.000 0.221 46 A C 2.092 179.600 177.584 -0.127 0.000 1.223 46 A CA 2.773 54.728 52.037 -0.137 0.000 0.658 46 A CB -1.309 17.652 19.000 -0.066 0.000 0.831 46 A HN 0.718 nan 8.150 nan 0.000 0.462 47 D N -0.714 119.637 120.400 -0.082 0.000 2.104 47 D HA -0.107 4.533 4.640 0.001 0.000 0.194 47 D C 2.140 178.392 176.300 -0.080 0.000 0.994 47 D CA 1.744 55.706 54.000 -0.064 0.000 0.830 47 D CB -0.212 40.567 40.800 -0.035 0.000 0.959 47 D HN 0.263 nan 8.370 nan 0.000 0.452 48 V N 1.090 120.954 119.914 -0.083 0.000 2.261 48 V HA -0.219 3.901 4.120 0.001 0.000 0.246 48 V C 2.734 178.733 176.094 -0.158 0.000 1.047 48 V CA 1.097 63.353 62.300 -0.074 0.000 1.015 48 V CB -0.539 31.294 31.823 0.017 0.000 0.642 48 V HN 0.041 nan 8.190 nan 0.000 0.446 49 V N 0.410 120.137 119.914 -0.312 0.000 2.287 49 V HA -0.294 3.826 4.120 0.001 0.000 0.248 49 V C 2.744 178.688 176.094 -0.250 0.000 1.053 49 V CA 2.068 64.090 62.300 -0.463 0.000 1.027 49 V CB -1.366 29.979 31.823 -0.796 0.000 0.646 49 V HN 0.560 nan 8.190 nan 0.000 0.447 50 A N 0.246 122.961 122.820 -0.174 0.000 1.869 50 A HA -0.251 4.070 4.320 0.001 0.000 0.218 50 A C 2.435 179.971 177.584 -0.079 0.000 1.203 50 A CA 2.833 54.808 52.037 -0.103 0.000 0.638 50 A CB -1.032 17.923 19.000 -0.074 0.000 0.831 50 A HN 0.624 nan 8.150 nan 0.000 0.450 51 A N -0.708 122.067 122.820 -0.074 0.000 1.898 51 A HA -0.065 4.256 4.320 0.001 0.000 0.216 51 A C 1.677 179.233 177.584 -0.046 0.000 1.181 51 A CA 1.637 53.643 52.037 -0.051 0.000 0.620 51 A CB -0.303 18.670 19.000 -0.044 0.000 0.819 51 A HN 0.686 nan 8.150 nan 0.000 0.442 52 E N -1.792 118.372 120.200 -0.060 0.000 2.676 52 E HA 0.410 4.761 4.350 0.001 0.000 0.225 52 E C 0.781 177.355 176.600 -0.043 0.000 0.944 52 E CA -0.042 56.336 56.400 -0.038 0.000 1.156 52 E CB 0.301 29.988 29.700 -0.022 0.000 1.117 52 E HN 0.696 nan 8.360 nan 0.000 0.523 53 G N 1.447 110.185 108.800 -0.104 0.000 2.752 53 G HA2 -0.325 3.636 3.960 0.001 0.000 0.234 53 G HA3 -0.325 3.636 3.960 0.001 0.000 0.234 53 G C 0.156 174.951 174.900 -0.175 0.000 1.367 53 G CA 0.062 45.080 45.100 -0.137 0.000 0.879 53 G HN 0.305 nan 8.290 nan 0.000 0.563 54 W N 0.407 121.739 121.300 0.053 0.000 2.363 54 W HA 0.080 4.741 4.660 0.001 0.000 0.296 54 W C 0.162 176.760 176.519 0.132 0.000 1.212 54 W CA 1.979 59.379 57.345 0.091 0.000 1.260 54 W CB -1.051 28.435 29.460 0.043 0.000 1.131 54 W HN 0.499 nan 8.180 nan 0.000 0.530 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C 1.747 179.122 177.300 0.125 0.000 1.150 55 P CA 2.526 65.729 63.100 0.172 0.000 0.837 55 P CB -0.429 31.337 31.700 0.109 0.000 0.786 56 G N -1.242 107.615 108.800 0.095 0.000 2.394 56 G HA2 -0.259 3.702 3.960 0.001 0.000 0.215 56 G HA3 -0.259 3.702 3.960 0.001 0.000 0.215 56 G C 1.385 176.325 174.900 0.067 0.000 1.165 56 G CA 0.183 45.312 45.100 0.049 0.000 0.784 56 G HN 0.201 nan 8.290 nan 0.000 0.535 57 F N 1.875 121.808 119.950 -0.029 0.000 2.134 57 F HA -0.019 4.508 4.527 0.001 0.000 0.299 57 F C 2.745 178.593 175.800 0.079 0.000 1.097 57 F CA 1.340 59.339 58.000 -0.001 0.000 1.264 57 F CB 0.116 39.093 39.000 -0.039 0.000 1.001 57 F HN -0.082 nan 8.300 nan 0.000 0.479 58 R N 0.498 121.116 120.500 0.197 0.000 2.096 58 R HA -0.084 4.257 4.340 0.001 0.000 0.235 58 R C 2.336 178.594 176.300 -0.071 0.000 1.127 58 R CA 1.248 57.385 56.100 0.061 0.000 0.968 58 R CB -0.904 29.489 30.300 0.155 0.000 0.861 58 R HN 0.360 nan 8.270 nan 0.000 0.440 59 R N 0.364 120.836 120.500 -0.046 0.000 2.081 59 R HA -0.039 4.301 4.340 0.001 0.000 0.235 59 R C 2.416 178.644 176.300 -0.121 0.000 1.131 59 R CA 1.372 57.430 56.100 -0.070 0.000 0.960 59 R CB -0.117 30.161 30.300 -0.037 0.000 0.856 59 R HN 0.180 nan 8.270 nan 0.000 0.436 60 R N 0.118 120.522 120.500 -0.160 0.000 2.075 60 R HA -0.140 4.200 4.340 0.001 0.000 0.232 60 R C 2.250 178.409 176.300 -0.236 0.000 1.126 60 R CA 1.428 57.420 56.100 -0.179 0.000 0.963 60 R CB -0.197 29.994 30.300 -0.182 0.000 0.858 60 R HN 0.337 nan 8.270 nan 0.000 0.435 61 E N 0.593 120.561 120.200 -0.387 0.000 2.077 61 E HA -0.165 4.186 4.350 0.001 0.000 0.193 61 E C 1.617 178.082 176.600 -0.225 0.000 0.989 61 E CA 1.528 57.716 56.400 -0.352 0.000 0.800 61 E CB 0.113 29.534 29.700 -0.465 0.000 0.746 61 E HN 0.173 nan 8.360 nan 0.000 0.452 62 S N 0.551 116.130 115.700 -0.202 0.000 2.382 62 S HA -0.169 4.302 4.470 0.001 0.000 0.228 62 S C 1.741 176.181 174.600 -0.267 0.000 1.027 62 S CA 1.319 59.388 58.200 -0.219 0.000 0.991 62 S CB -0.205 62.889 63.200 -0.176 0.000 0.823 62 S HN 0.321 nan 8.310 nan 0.000 0.469 63 E N 1.117 121.200 120.200 -0.196 0.000 2.072 63 E HA -0.048 4.302 4.350 0.001 0.000 0.191 63 E C 2.330 178.826 176.600 -0.173 0.000 0.985 63 E CA 0.947 57.245 56.400 -0.169 0.000 0.801 63 E CB -0.237 29.410 29.700 -0.088 0.000 0.750 63 E HN 0.502 nan 8.360 nan 0.000 0.452 64 A N 0.907 123.650 122.820 -0.127 0.000 1.933 64 A HA -0.174 4.146 4.320 0.001 0.000 0.218 64 A C 2.130 179.514 177.584 -0.333 0.000 1.175 64 A CA 1.031 52.984 52.037 -0.139 0.000 0.628 64 A CB -0.588 18.436 19.000 0.041 0.000 0.814 64 A HN 0.259 nan 8.150 nan 0.000 0.444 65 L N -0.141 120.913 121.223 -0.281 0.000 1.990 65 L HA -0.262 4.078 4.340 0.001 0.000 0.213 65 L C 2.561 179.214 176.870 -0.363 0.000 1.072 65 L CA 2.787 57.465 54.840 -0.270 0.000 0.755 65 L CB -0.666 41.196 42.059 -0.329 0.000 0.889 65 L HN 0.591 nan 8.230 nan 0.000 0.432 66 Q N -0.830 118.587 119.800 -0.638 0.000 2.124 66 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 66 Q C 2.054 177.901 176.000 -0.255 0.000 0.977 66 Q CA 1.849 57.252 55.803 -0.666 0.000 0.850 66 Q CB -0.157 28.171 28.738 -0.683 0.000 0.901 66 Q HN 0.676 nan 8.270 nan 0.000 0.429 67 A N 0.493 123.150 122.820 -0.272 0.000 1.898 67 A HA -0.112 4.209 4.320 0.001 0.000 0.216 67 A C 2.036 179.443 177.584 -0.295 0.000 1.181 67 A CA 1.621 53.520 52.037 -0.229 0.000 0.620 67 A CB -0.632 18.234 19.000 -0.222 0.000 0.819 67 A HN 0.401 nan 8.150 nan 0.000 0.442 68 V N -3.369 116.275 119.914 -0.450 0.000 3.541 68 V HA 0.476 4.596 4.120 0.001 0.000 0.267 68 V C 1.324 177.324 176.094 -0.158 0.000 1.213 68 V CA 0.440 62.511 62.300 -0.381 0.000 1.149 68 V CB -1.109 30.397 31.823 -0.528 0.000 0.822 68 V HN 0.559 nan 8.190 nan 0.000 0.462 69 A N 2.350 125.162 122.820 -0.014 0.000 2.981 69 A HA 0.545 4.865 4.320 0.001 0.000 0.280 69 A C 0.758 178.372 177.584 0.050 0.000 1.743 69 A CA 0.677 52.785 52.037 0.118 0.000 1.430 69 A CB -1.402 17.910 19.000 0.520 0.000 1.085 69 A HN 0.846 nan 8.150 nan 0.000 0.597 70 T N -1.097 113.425 114.554 -0.053 0.000 2.887 70 T HA 0.738 5.089 4.350 0.001 0.000 0.292 70 T C -3.267 171.363 174.700 -0.115 0.000 1.087 70 T CA -2.288 59.782 62.100 -0.051 0.000 1.009 70 T CB 1.554 70.394 68.868 -0.045 0.000 1.203 70 T HN 0.105 nan 8.240 nan 0.000 0.518 71 P HA 0.245 nan 4.420 nan 0.000 0.270 71 P C -0.275 176.850 177.300 -0.292 0.000 1.223 71 P CA 0.028 63.017 63.100 -0.184 0.000 0.785 71 P CB 0.028 31.645 31.700 -0.139 0.000 0.923 72 N N -0.065 118.326 118.700 -0.516 0.000 2.714 72 N HA -0.222 4.519 4.740 0.001 0.000 0.253 72 N C -0.197 174.958 175.510 -0.592 0.000 1.024 72 N CA 1.061 53.484 53.050 -1.044 0.000 0.726 72 N CB -1.050 36.948 38.487 -0.813 0.000 0.908 72 N HN 0.543 nan 8.380 nan 0.000 0.542 73 R N -0.684 119.608 120.500 -0.347 0.000 2.668 73 R HA 0.544 4.884 4.340 0.001 0.000 0.272 73 R C -1.275 174.992 176.300 -0.054 0.000 1.019 73 R CA -0.661 55.372 56.100 -0.113 0.000 0.894 73 R CB 1.686 31.886 30.300 -0.166 0.000 1.228 73 R HN -0.046 nan 8.270 nan 0.000 0.460 74 V N 3.967 123.908 119.914 0.045 0.000 2.394 74 V HA 0.411 4.532 4.120 0.001 0.000 0.282 74 V C -0.449 175.585 176.094 -0.101 0.000 1.031 74 V CA -0.661 61.672 62.300 0.054 0.000 0.881 74 V CB 1.666 33.632 31.823 0.238 0.000 0.982 74 V HN 0.451 nan 8.190 nan 0.000 0.451 75 V N 4.397 124.216 119.914 -0.157 0.000 2.357 75 V HA 0.682 4.803 4.120 0.001 0.000 0.284 75 V C 0.446 176.527 176.094 -0.023 0.000 1.018 75 V CA -0.612 61.573 62.300 -0.192 0.000 0.841 75 V CB 1.474 33.197 31.823 -0.168 0.000 0.991 75 V HN 0.959 nan 8.190 nan 0.000 0.437 76 A N 4.012 126.774 122.820 -0.097 0.000 2.301 76 A HA 0.770 5.091 4.320 0.001 0.000 0.298 76 A C 0.488 178.132 177.584 0.099 0.000 1.185 76 A CA -0.228 51.876 52.037 0.111 0.000 0.830 76 A CB 0.572 19.732 19.000 0.267 0.000 1.112 76 A HN 0.927 nan 8.150 nan 0.000 0.508 77 T N 0.199 114.849 114.554 0.161 0.000 2.918 77 T HA 0.690 5.041 4.350 0.001 0.000 0.286 77 T C 0.491 175.286 174.700 0.159 0.000 1.026 77 T CA -0.039 62.151 62.100 0.150 0.000 1.031 77 T CB 1.509 70.480 68.868 0.172 0.000 1.046 77 T HN 1.143 nan 8.240 nan 0.000 0.479 78 G N 0.151 109.047 108.800 0.159 0.000 2.491 78 G HA2 0.416 4.377 3.960 0.001 0.000 0.242 78 G HA3 0.416 4.377 3.960 0.001 0.000 0.242 78 G C 1.139 176.149 174.900 0.183 0.000 1.266 78 G CA -0.371 44.841 45.100 0.187 0.000 0.844 78 G HN 1.080 nan 8.290 nan 0.000 0.571 79 G N 1.423 110.327 108.800 0.173 0.000 2.599 79 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 79 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 79 G C 1.742 176.762 174.900 0.200 0.000 1.193 79 G CA 1.361 46.580 45.100 0.200 0.000 0.778 79 G HN 1.110 nan 8.290 nan 0.000 0.589 80 G N -0.018 108.859 108.800 0.128 0.000 2.776 80 G HA2 0.061 4.022 3.960 0.001 0.000 0.209 80 G HA3 0.061 4.022 3.960 0.001 0.000 0.209 80 G C 1.540 176.478 174.900 0.064 0.000 1.145 80 G CA 0.895 46.036 45.100 0.067 0.000 0.791 80 G HN 0.425 nan 8.290 nan 0.000 0.530 81 M N 1.463 121.118 119.600 0.093 0.000 2.202 81 M HA -0.086 4.394 4.480 0.001 0.000 0.262 81 M C 2.369 178.665 176.300 -0.007 0.000 1.063 81 M CA 1.682 57.012 55.300 0.049 0.000 1.097 81 M CB -0.127 32.514 32.600 0.069 0.000 1.382 81 M HN 0.176 nan 8.290 nan 0.000 0.413 82 V N -2.297 117.596 119.914 -0.034 0.000 3.380 82 V HA -0.062 4.059 4.120 0.001 0.000 0.268 82 V C 1.967 177.970 176.094 -0.152 0.000 1.168 82 V CA 0.990 63.213 62.300 -0.128 0.000 1.156 82 V CB -1.309 30.340 31.823 -0.289 0.000 0.785 82 V HN 0.541 nan 8.190 nan 0.000 0.487 83 L N -0.248 120.908 121.223 -0.111 0.000 2.083 83 L HA 0.019 4.359 4.340 0.001 0.000 0.209 83 L C 1.478 178.304 176.870 -0.073 0.000 1.083 83 L CA 1.232 56.013 54.840 -0.099 0.000 0.752 83 L CB -0.239 41.783 42.059 -0.062 0.000 0.899 83 L HN 0.301 nan 8.230 nan 0.000 0.433 84 L N 0.542 121.733 121.223 -0.054 0.000 2.331 84 L HA 0.010 4.350 4.340 0.001 0.000 0.278 84 L C 1.628 178.468 176.870 -0.051 0.000 1.106 84 L CA -0.033 54.780 54.840 -0.044 0.000 0.824 84 L CB 1.197 43.233 42.059 -0.037 0.000 1.142 84 L HN 0.139 nan 8.230 nan 0.000 0.443 85 E N 2.295 122.470 120.200 -0.043 0.000 2.110 85 E HA -0.267 4.084 4.350 0.001 0.000 0.193 85 E C 1.536 178.121 176.600 -0.024 0.000 0.988 85 E CA 1.437 57.813 56.400 -0.039 0.000 0.804 85 E CB 0.211 29.892 29.700 -0.033 0.000 0.745 85 E HN 0.756 nan 8.360 nan 0.000 0.458 86 Q N 0.171 119.961 119.800 -0.017 0.000 2.170 86 Q HA -0.164 4.176 4.340 0.001 0.000 0.203 86 Q C 1.571 177.581 176.000 0.015 0.000 0.976 86 Q CA 1.297 57.102 55.803 0.004 0.000 0.858 86 Q CB 0.009 28.742 28.738 -0.008 0.000 0.907 86 Q HN 0.161 nan 8.270 nan 0.000 0.433 87 N N 0.623 119.307 118.700 -0.027 0.000 2.142 87 N HA -0.094 4.646 4.740 0.001 0.000 0.186 87 N C 1.737 177.230 175.510 -0.029 0.000 1.023 87 N CA 1.102 54.127 53.050 -0.042 0.000 0.852 87 N CB -0.250 38.192 38.487 -0.075 0.000 0.998 87 N HN 0.280 nan 8.380 nan 0.000 0.424 88 R N 0.583 121.055 120.500 -0.047 0.000 2.081 88 R HA -0.129 4.212 4.340 0.001 0.000 0.235 88 R C 2.150 178.422 176.300 -0.048 0.000 1.131 88 R CA 1.191 57.251 56.100 -0.068 0.000 0.960 88 R CB -0.280 29.973 30.300 -0.079 0.000 0.856 88 R HN 0.229 nan 8.270 nan 0.000 0.436 89 Q N 0.563 120.357 119.800 -0.010 0.000 2.030 89 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 89 Q C 1.769 177.798 176.000 0.048 0.000 0.986 89 Q CA 1.748 57.559 55.803 0.012 0.000 0.843 89 Q CB -0.435 28.321 28.738 0.029 0.000 0.904 89 Q HN 0.296 nan 8.270 nan 0.000 0.420 90 F N -0.054 119.869 119.950 -0.045 0.000 2.095 90 F HA -0.220 4.307 4.527 0.001 0.000 0.298 90 F C 1.940 177.741 175.800 0.002 0.000 1.104 90 F CA 1.824 59.832 58.000 0.012 0.000 1.232 90 F CB -0.196 38.724 39.000 -0.134 0.000 0.987 90 F HN 0.134 nan 8.300 nan 0.000 0.475 91 M N -0.191 119.319 119.600 -0.149 0.000 2.065 91 M HA -0.240 4.240 4.480 0.001 0.000 0.259 91 M C 2.343 178.559 176.300 -0.141 0.000 1.069 91 M CA 1.935 56.918 55.300 -0.528 0.000 1.110 91 M CB -0.506 31.693 32.600 -0.668 0.000 1.328 91 M HN 0.056 nan 8.290 nan 0.000 0.405 92 R N -0.208 120.258 120.500 -0.057 0.000 2.148 92 R HA -0.017 4.324 4.340 0.001 0.000 0.227 92 R C 2.025 178.342 176.300 0.028 0.000 1.103 92 R CA 1.212 57.351 56.100 0.064 0.000 0.983 92 R CB -0.304 29.979 30.300 -0.029 0.000 0.874 92 R HN 0.350 nan 8.270 nan 0.000 0.451 93 A N -0.318 122.455 122.820 -0.078 0.000 2.208 93 A HA -0.049 4.272 4.320 0.001 0.000 0.209 93 A C 0.761 178.038 177.584 -0.513 0.000 1.161 93 A CA 0.933 52.842 52.037 -0.213 0.000 0.782 93 A CB -0.103 18.789 19.000 -0.181 0.000 0.816 93 A HN 0.299 nan 8.150 nan 0.000 0.477 94 H N -2.700 116.206 119.070 -0.274 0.000 3.457 94 H HA 0.397 4.954 4.556 0.001 0.000 0.255 94 H C 1.099 176.455 175.328 0.047 0.000 1.082 94 H CA 0.350 56.261 56.048 -0.229 0.000 1.189 94 H CB 0.946 30.360 29.762 -0.580 0.000 1.511 94 H HN 0.491 nan 8.280 nan 0.000 0.527 95 G N -1.015 107.969 108.800 0.306 0.000 2.793 95 G HA2 0.386 4.347 3.960 0.001 0.000 0.248 95 G HA3 0.386 4.347 3.960 0.001 0.000 0.248 95 G C -1.149 173.944 174.900 0.323 0.000 1.198 95 G CA -0.480 44.810 45.100 0.316 0.000 0.865 95 G HN 0.006 nan 8.290 nan 0.000 0.534 96 T N 0.394 115.147 114.554 0.333 0.000 2.824 96 T HA 0.586 4.937 4.350 0.001 0.000 0.282 96 T C -0.733 174.287 174.700 0.533 0.000 0.993 96 T CA -0.217 62.083 62.100 0.334 0.000 0.967 96 T CB 1.709 70.676 68.868 0.166 0.000 0.960 96 T HN 0.480 nan 8.240 nan 0.000 0.441 97 V N 3.731 124.063 119.914 0.696 0.000 2.398 97 V HA 0.535 4.656 4.120 0.001 0.000 0.286 97 V C -0.194 176.167 176.094 0.443 0.000 1.026 97 V CA -0.778 61.820 62.300 0.497 0.000 0.868 97 V CB 1.669 33.666 31.823 0.290 0.000 0.982 97 V HN 0.680 nan 8.190 nan 0.000 0.443 98 V N 5.092 125.240 119.914 0.390 0.000 2.384 98 V HA 0.346 4.466 4.120 0.001 0.000 0.287 98 V C -0.878 175.423 176.094 0.344 0.000 1.020 98 V CA -0.743 61.771 62.300 0.357 0.000 0.850 98 V CB 1.578 33.565 31.823 0.272 0.000 0.987 98 V HN 0.759 nan 8.190 nan 0.000 0.436 99 Y N 6.023 126.429 120.300 0.176 0.000 2.367 99 Y HA 0.527 5.078 4.550 0.001 0.000 0.342 99 Y C -0.218 175.741 175.900 0.099 0.000 0.979 99 Y CA -1.632 56.538 58.100 0.117 0.000 1.161 99 Y CB 1.075 39.618 38.460 0.138 0.000 1.155 99 Y HN 0.542 nan 8.280 nan 0.000 0.503 100 L N 8.756 129.985 121.223 0.010 0.000 2.401 100 L HA 0.159 4.500 4.340 0.001 0.000 0.283 100 L C -0.372 176.229 176.870 -0.448 0.000 1.151 100 L CA -0.229 54.521 54.840 -0.149 0.000 0.942 100 L CB -0.444 41.591 42.059 -0.040 0.000 1.283 100 L HN 0.567 nan 8.230 nan 0.000 0.442 101 F N 3.713 123.208 119.950 -0.759 0.000 2.412 101 F HA 0.623 5.150 4.527 0.001 0.000 0.348 101 F C 0.238 175.846 175.800 -0.321 0.000 1.102 101 F CA -0.351 57.179 58.000 -0.783 0.000 1.196 101 F CB 0.857 39.427 39.000 -0.716 0.000 1.144 101 F HN 0.419 nan 8.300 nan 0.000 0.541 102 A N 6.404 128.485 122.820 -1.230 0.000 2.547 102 A HA 0.673 4.994 4.320 0.001 0.000 0.297 102 A C -3.001 173.974 177.584 -1.015 0.000 1.056 102 A CA -1.693 49.821 52.037 -0.872 0.000 0.688 102 A CB 1.144 19.913 19.000 -0.384 0.000 1.282 102 A HN 0.502 nan 8.150 nan 0.000 0.400 103 P HA 0.343 nan 4.420 nan 0.000 0.269 103 P C 1.054 178.236 177.300 -0.198 0.000 1.215 103 P CA 0.494 63.416 63.100 -0.298 0.000 0.780 103 P CB 0.869 32.521 31.700 -0.080 0.000 0.898 104 A N 2.358 125.114 122.820 -0.107 0.000 1.917 104 A HA -0.267 4.054 4.320 0.001 0.000 0.219 104 A C 1.844 179.397 177.584 -0.052 0.000 1.182 104 A CA 2.003 54.002 52.037 -0.063 0.000 0.633 104 A CB -1.330 17.658 19.000 -0.020 0.000 0.819 104 A HN 0.611 nan 8.150 nan 0.000 0.448 105 E N -0.384 119.792 120.200 -0.040 0.000 2.070 105 E HA -0.232 4.119 4.350 0.001 0.000 0.197 105 E C 1.994 178.571 176.600 -0.040 0.000 1.004 105 E CA 1.604 57.986 56.400 -0.029 0.000 0.805 105 E CB -0.243 29.447 29.700 -0.017 0.000 0.744 105 E HN 0.726 nan 8.360 nan 0.000 0.451 106 E N 0.698 120.863 120.200 -0.059 0.000 2.106 106 E HA -0.108 4.243 4.350 0.001 0.000 0.192 106 E C 1.831 178.391 176.600 -0.068 0.000 0.984 106 E CA 0.894 57.256 56.400 -0.063 0.000 0.806 106 E CB -0.190 29.462 29.700 -0.080 0.000 0.750 106 E HN 0.272 nan 8.360 nan 0.000 0.458 107 L N -0.085 121.086 121.223 -0.086 0.000 2.017 107 L HA -0.124 4.216 4.340 0.001 0.000 0.208 107 L C 2.574 179.418 176.870 -0.043 0.000 1.073 107 L CA 1.197 55.994 54.840 -0.072 0.000 0.745 107 L CB -0.752 41.260 42.059 -0.080 0.000 0.894 107 L HN 0.199 nan 8.230 nan 0.000 0.432 108 A N 0.424 123.221 122.820 -0.037 0.000 1.883 108 A HA -0.202 4.119 4.320 0.001 0.000 0.217 108 A C 2.631 180.202 177.584 -0.021 0.000 1.186 108 A CA 2.516 54.538 52.037 -0.024 0.000 0.624 108 A CB -1.349 17.640 19.000 -0.020 0.000 0.822 108 A HN 0.288 nan 8.150 nan 0.000 0.444 109 L N 0.099 121.308 121.223 -0.024 0.000 2.021 109 L HA -0.096 4.245 4.340 0.001 0.000 0.215 109 L C 1.882 178.741 176.870 -0.018 0.000 1.074 109 L CA 2.375 57.203 54.840 -0.019 0.000 0.760 109 L CB -1.749 40.298 42.059 -0.021 0.000 0.889 109 L HN 0.557 nan 8.230 nan 0.000 0.433 110 R N 0.952 121.438 120.500 -0.022 0.000 2.387 110 R HA 0.381 4.722 4.340 0.001 0.000 0.321 110 R C 0.848 177.141 176.300 -0.012 0.000 1.174 110 R CA 0.423 56.512 56.100 -0.018 0.000 1.002 110 R CB -0.054 30.233 30.300 -0.022 0.000 1.028 110 R HN 0.770 nan 8.270 nan 0.000 0.482 111 L N -1.323 119.895 121.223 -0.008 0.000 2.766 111 L HA 0.288 4.629 4.340 0.001 0.000 0.241 111 L C 1.139 178.009 176.870 -0.001 0.000 1.080 111 L CA -0.095 54.742 54.840 -0.004 0.000 0.909 111 L CB -0.919 41.137 42.059 -0.005 0.000 1.277 111 L HN 0.327 nan 8.230 nan 0.000 0.510 127 P HA 0.323 nan 4.420 nan 0.000 0.268 127 P C 0.485 177.781 177.300 -0.007 0.000 1.205 127 P CA -0.431 62.666 63.100 -0.005 0.000 0.771 127 P CB 0.723 32.421 31.700 -0.004 0.000 0.858 128 I N 2.316 122.882 120.570 -0.007 0.000 2.361 128 I HA -0.213 3.958 4.170 0.001 0.000 0.251 128 I C 2.006 178.117 176.117 -0.010 0.000 1.133 128 I CA 1.700 62.994 61.300 -0.009 0.000 1.413 128 I CB -0.997 36.998 38.000 -0.009 0.000 1.073 128 I HN 0.514 nan 8.210 nan 0.000 0.424 129 A N 0.049 122.864 122.820 -0.009 0.000 1.898 129 A HA -0.134 4.186 4.320 0.001 0.000 0.216 129 A C 2.347 179.927 177.584 -0.006 0.000 1.181 129 A CA 1.994 54.026 52.037 -0.009 0.000 0.620 129 A CB -1.209 17.787 19.000 -0.007 0.000 0.819 129 A HN 0.488 nan 8.150 nan 0.000 0.442 130 E N -0.055 120.142 120.200 -0.005 0.000 2.152 130 E HA -0.161 4.190 4.350 0.001 0.000 0.192 130 E C 1.867 178.464 176.600 -0.005 0.000 0.983 130 E CA 1.325 57.723 56.400 -0.003 0.000 0.818 130 E CB -0.644 29.054 29.700 -0.003 0.000 0.758 130 E HN 0.842 nan 8.360 nan 0.000 0.467 131 E N -0.864 119.331 120.200 -0.008 0.000 2.028 131 E HA -0.171 4.179 4.350 0.001 0.000 0.191 131 E C 2.085 178.680 176.600 -0.008 0.000 0.988 131 E CA 1.401 57.793 56.400 -0.013 0.000 0.799 131 E CB -0.085 29.604 29.700 -0.018 0.000 0.755 131 E HN 0.378 nan 8.360 nan 0.000 0.447 132 M N 1.024 120.620 119.600 -0.007 0.000 2.159 132 M HA -0.136 4.345 4.480 0.001 0.000 0.263 132 M C 2.077 178.381 176.300 0.007 0.000 1.063 132 M CA 1.412 56.711 55.300 -0.002 0.000 1.110 132 M CB -1.062 31.530 32.600 -0.012 0.000 1.374 132 M HN 0.222 nan 8.290 nan 0.000 0.411 133 E N -0.104 120.100 120.200 0.006 0.000 2.077 133 E HA -0.157 4.193 4.350 0.001 0.000 0.193 133 E C 1.936 178.550 176.600 0.022 0.000 0.989 133 E CA 1.375 57.784 56.400 0.015 0.000 0.800 133 E CB 0.098 29.805 29.700 0.012 0.000 0.746 133 E HN 0.424 nan 8.360 nan 0.000 0.452 134 A N 0.605 123.432 122.820 0.012 0.000 1.873 134 A HA -0.118 4.203 4.320 0.001 0.000 0.215 134 A C 2.431 180.023 177.584 0.012 0.000 1.186 134 A CA 1.417 53.459 52.037 0.008 0.000 0.616 134 A CB -0.776 18.222 19.000 -0.003 0.000 0.823 134 A HN 0.216 nan 8.150 nan 0.000 0.442 135 V N 0.187 120.108 119.914 0.013 0.000 2.252 135 V HA -0.298 3.823 4.120 0.001 0.000 0.249 135 V C 2.579 178.710 176.094 0.062 0.000 1.056 135 V CA 2.140 64.455 62.300 0.024 0.000 1.022 135 V CB -0.778 31.062 31.823 0.028 0.000 0.641 135 V HN 0.572 nan 8.190 nan 0.000 0.445 136 L N -0.569 120.704 121.223 0.084 0.000 2.083 136 L HA -0.189 4.152 4.340 0.001 0.000 0.209 136 L C 2.787 179.727 176.870 0.117 0.000 1.083 136 L CA 1.771 56.693 54.840 0.136 0.000 0.752 136 L CB -0.539 41.590 42.059 0.116 0.000 0.899 136 L HN 0.322 nan 8.230 nan 0.000 0.433 137 R N 0.003 120.548 120.500 0.075 0.000 2.103 137 R HA -0.201 4.140 4.340 0.001 0.000 0.242 137 R C 1.971 178.296 176.300 0.041 0.000 1.142 137 R CA 1.654 57.790 56.100 0.059 0.000 0.960 137 R CB 0.055 30.377 30.300 0.038 0.000 0.858 137 R HN 0.336 nan 8.270 nan 0.000 0.439 138 E N -0.248 119.964 120.200 0.021 0.000 2.250 138 E HA -0.043 4.307 4.350 0.001 0.000 0.192 138 E C 1.806 178.383 176.600 -0.039 0.000 0.986 138 E CA 0.694 57.089 56.400 -0.010 0.000 0.849 138 E CB 0.188 29.875 29.700 -0.022 0.000 0.797 138 E HN 0.400 nan 8.360 nan 0.000 0.482 139 R N 0.528 121.006 120.500 -0.038 0.000 2.312 139 R HA 0.046 4.386 4.340 0.001 0.000 0.205 139 R C 1.916 178.129 176.300 -0.144 0.000 0.904 139 R CA 0.191 56.194 56.100 -0.161 0.000 1.052 139 R CB 0.237 30.404 30.300 -0.221 0.000 1.014 139 R HN 0.001 nan 8.270 nan 0.000 0.503 140 E N 2.062 122.306 120.200 0.074 0.000 2.070 140 E HA -0.209 4.142 4.350 0.001 0.000 0.197 140 E C 1.826 178.456 176.600 0.050 0.000 1.004 140 E CA 1.989 58.504 56.400 0.191 0.000 0.805 140 E CB -0.145 29.701 29.700 0.244 0.000 0.744 140 E HN 0.269 nan 8.360 nan 0.000 0.451 141 A N 0.491 123.309 122.820 -0.004 0.000 1.978 141 A HA -0.149 4.171 4.320 0.001 0.000 0.220 141 A C 2.324 179.846 177.584 -0.103 0.000 1.170 141 A CA 1.600 53.615 52.037 -0.037 0.000 0.636 141 A CB -0.702 18.276 19.000 -0.037 0.000 0.810 141 A HN 0.373 nan 8.150 nan 0.000 0.448 142 L N -2.383 118.723 121.223 -0.194 0.000 2.044 142 L HA -0.157 4.184 4.340 0.001 0.000 0.205 142 L C 2.574 179.257 176.870 -0.312 0.000 1.075 142 L CA 1.237 55.911 54.840 -0.276 0.000 0.747 142 L CB -0.819 41.007 42.059 -0.388 0.000 0.903 142 L HN 0.385 nan 8.230 nan 0.000 0.435 143 Y N 0.612 120.728 120.300 -0.306 0.000 2.128 143 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 143 Y C 2.947 178.604 175.900 -0.404 0.000 1.154 143 Y CA 1.069 58.821 58.100 -0.580 0.000 1.149 143 Y CB -0.648 36.979 38.460 -1.388 0.000 0.976 143 Y HN 0.197 nan 8.280 nan 0.000 0.505 144 Q N 0.046 119.784 119.800 -0.104 0.000 2.084 144 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 144 Q C 1.699 177.677 176.000 -0.037 0.000 0.978 144 Q CA 1.523 57.331 55.803 0.008 0.000 0.844 144 Q CB -0.459 28.305 28.738 0.044 0.000 0.898 144 Q HN 0.535 nan 8.270 nan 0.000 0.426 145 D N 0.198 120.553 120.400 -0.075 0.000 2.117 145 D HA -0.116 4.524 4.640 0.001 0.000 0.197 145 D C 1.896 178.127 176.300 -0.115 0.000 0.987 145 D CA 0.713 54.660 54.000 -0.088 0.000 0.829 145 D CB -0.122 40.622 40.800 -0.093 0.000 0.961 145 D HN 0.046 nan 8.370 nan 0.000 0.460 146 V N 0.370 120.216 119.914 -0.112 0.000 2.649 146 V HA 0.119 4.239 4.120 0.001 0.000 0.248 146 V C 0.795 176.797 176.094 -0.153 0.000 1.054 146 V CA 0.735 62.960 62.300 -0.125 0.000 1.073 146 V CB -0.319 31.452 31.823 -0.086 0.000 0.699 146 V HN 0.143 nan 8.190 nan 0.000 0.463 147 A N -0.869 121.914 122.820 -0.061 0.000 2.477 147 A HA 0.223 4.543 4.320 0.001 0.000 0.246 147 A C 0.654 178.154 177.584 -0.140 0.000 1.078 147 A CA 0.358 52.401 52.037 0.011 0.000 0.770 147 A CB -0.158 18.951 19.000 0.182 0.000 1.011 147 A HN 0.713 nan 8.150 nan 0.000 0.494 148 H N 0.401 119.463 119.070 -0.012 0.000 2.431 148 H HA 0.171 4.727 4.556 0.001 0.000 0.295 148 H C -0.675 174.361 175.328 -0.486 0.000 1.038 148 H CA 1.531 57.413 56.048 -0.276 0.000 1.360 148 H CB 0.146 29.673 29.762 -0.391 0.000 1.433 148 H HN 0.699 nan 8.280 nan 0.000 0.536 149 Y N -0.476 119.963 120.300 0.230 0.000 2.499 149 Y HA 0.499 5.049 4.550 0.000 0.000 0.347 149 Y C -0.705 175.292 175.900 0.161 0.000 0.987 149 Y CA -1.299 56.897 58.100 0.160 0.000 1.044 149 Y CB 1.857 40.399 38.460 0.136 0.000 1.245 149 Y HN -0.297 nan 8.280 nan 0.000 0.461 150 V N 3.160 123.233 119.914 0.265 0.000 2.656 150 V HA 0.697 4.818 4.120 0.001 0.000 0.307 150 V C -1.028 175.122 176.094 0.093 0.000 1.051 150 V CA -0.832 61.571 62.300 0.171 0.000 0.893 150 V CB 1.930 33.829 31.823 0.126 0.000 0.999 150 V HN 0.581 nan 8.190 nan 0.000 0.426 151 V N 2.632 122.568 119.914 0.037 0.000 2.925 151 V HA 0.553 4.674 4.120 0.001 0.000 0.311 151 V C -1.193 174.904 176.094 0.005 0.000 1.104 151 V CA -0.578 61.735 62.300 0.021 0.000 0.954 151 V CB 2.400 34.242 31.823 0.032 0.000 1.022 151 V HN 1.014 nan 8.190 nan 0.000 0.427 152 D N 4.675 125.091 120.400 0.027 0.000 2.342 152 D HA 0.369 5.009 4.640 0.001 0.000 0.260 152 D C 0.670 176.980 176.300 0.015 0.000 1.278 152 D CA 0.551 54.588 54.000 0.062 0.000 0.910 152 D CB 1.610 42.447 40.800 0.061 0.000 1.079 152 D HN 0.722 nan 8.370 nan 0.000 0.496 153 A N 2.992 125.803 122.820 -0.015 0.000 2.251 153 A HA 0.026 4.347 4.320 0.001 0.000 0.209 153 A C 1.726 179.279 177.584 -0.052 0.000 1.187 153 A CA 0.667 52.673 52.037 -0.051 0.000 0.823 153 A CB -0.397 18.544 19.000 -0.097 0.000 0.846 153 A HN 0.616 nan 8.150 nan 0.000 0.486 154 T N -2.556 111.976 114.554 -0.036 0.000 3.100 154 T HA 0.110 4.461 4.350 0.001 0.000 0.253 154 T C 0.734 175.423 174.700 -0.019 0.000 1.118 154 T CA 0.011 62.091 62.100 -0.033 0.000 1.058 154 T CB -0.248 68.606 68.868 -0.024 0.000 0.953 154 T HN 0.543 nan 8.240 nan 0.000 0.515 155 Q N 2.086 121.878 119.800 -0.014 0.000 2.443 155 Q HA 0.334 4.674 4.340 0.001 0.000 0.232 155 Q C -2.515 173.474 176.000 -0.018 0.000 1.026 155 Q CA -2.085 53.711 55.803 -0.012 0.000 0.924 155 Q CB 0.110 28.842 28.738 -0.009 0.000 1.256 155 Q HN 0.232 nan 8.270 nan 0.000 0.519 156 P HA 0.002 nan 4.420 nan 0.000 0.272 156 P C -2.114 175.172 177.300 -0.023 0.000 1.223 156 P CA -1.028 62.060 63.100 -0.020 0.000 0.784 156 P CB 0.105 31.794 31.700 -0.019 0.000 0.923 157 P HA -0.275 nan 4.420 nan 0.000 0.216 157 P C 1.241 178.523 177.300 -0.030 0.000 1.157 157 P CA 2.247 65.329 63.100 -0.030 0.000 0.880 157 P CB -0.425 31.252 31.700 -0.038 0.000 0.791 158 A N -0.513 122.289 122.820 -0.031 0.000 1.972 158 A HA -0.066 4.254 4.320 0.001 0.000 0.219 158 A C 2.298 179.866 177.584 -0.028 0.000 1.169 158 A CA 1.965 53.984 52.037 -0.031 0.000 0.635 158 A CB -1.470 17.512 19.000 -0.030 0.000 0.810 158 A HN 0.215 nan 8.150 nan 0.000 0.446 159 A N -0.099 122.707 122.820 -0.023 0.000 1.929 159 A HA 0.020 4.340 4.320 0.001 0.000 0.216 159 A C 2.063 179.635 177.584 -0.021 0.000 1.176 159 A CA 1.264 53.289 52.037 -0.020 0.000 0.628 159 A CB -0.508 18.482 19.000 -0.016 0.000 0.816 159 A HN 0.485 nan 8.150 nan 0.000 0.444 160 I N -0.421 120.137 120.570 -0.020 0.000 2.179 160 I HA -0.212 3.958 4.170 0.001 0.000 0.242 160 I C 2.328 178.430 176.117 -0.023 0.000 1.088 160 I CA 1.109 62.399 61.300 -0.017 0.000 1.357 160 I CB -0.374 37.618 38.000 -0.014 0.000 1.051 160 I HN 0.141 nan 8.210 nan 0.000 0.409 161 V N 0.353 120.250 119.914 -0.029 0.000 2.332 161 V HA -0.334 3.787 4.120 0.001 0.000 0.248 161 V C 2.620 178.687 176.094 -0.045 0.000 1.055 161 V CA 1.931 64.209 62.300 -0.038 0.000 1.038 161 V CB -0.669 31.129 31.823 -0.042 0.000 0.651 161 V HN 0.574 nan 8.190 nan 0.000 0.450 162 C N -0.356 118.920 119.300 -0.039 0.000 2.429 162 C HA -0.179 4.281 4.460 0.001 0.000 0.277 162 C C 2.771 177.737 174.990 -0.040 0.000 1.262 162 C CA 1.418 60.412 59.018 -0.039 0.000 1.733 162 C CB -0.896 26.826 27.740 -0.031 0.000 2.010 162 C HN 0.709 nan 8.230 nan 0.000 0.483 163 E N 0.561 120.741 120.200 -0.034 0.000 2.051 163 E HA -0.182 4.169 4.350 0.001 0.000 0.192 163 E C 2.073 178.641 176.600 -0.053 0.000 0.991 163 E CA 1.083 57.464 56.400 -0.032 0.000 0.799 163 E CB -0.166 29.523 29.700 -0.019 0.000 0.748 163 E HN 0.604 nan 8.360 nan 0.000 0.449 164 L N 0.153 121.340 121.223 -0.060 0.000 2.046 164 L HA -0.213 4.127 4.340 0.001 0.000 0.208 164 L C 2.785 179.574 176.870 -0.135 0.000 1.077 164 L CA 1.187 55.966 54.840 -0.103 0.000 0.747 164 L CB -0.363 41.650 42.059 -0.077 0.000 0.896 164 L HN 0.316 nan 8.230 nan 0.000 0.432 165 M N -0.859 118.683 119.600 -0.098 0.000 2.149 165 M HA -0.266 4.214 4.480 0.001 0.000 0.261 165 M C 2.335 178.580 176.300 -0.091 0.000 1.064 165 M CA 1.748 56.989 55.300 -0.097 0.000 1.102 165 M CB -0.293 32.259 32.600 -0.081 0.000 1.369 165 M HN 0.235 nan 8.290 nan 0.000 0.408 166 Q N 0.432 120.188 119.800 -0.074 0.000 1.990 166 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 166 Q C 2.024 177.984 176.000 -0.066 0.000 0.980 166 Q CA 2.843 58.612 55.803 -0.057 0.000 0.832 166 Q CB -0.482 28.233 28.738 -0.039 0.000 0.897 166 Q HN 0.562 nan 8.270 nan 0.000 0.427 167 T N -1.738 112.765 114.554 -0.085 0.000 2.904 167 T HA -0.085 4.266 4.350 0.001 0.000 0.267 167 T C 1.733 176.322 174.700 -0.185 0.000 1.059 167 T CA 1.421 63.474 62.100 -0.079 0.000 1.137 167 T CB -0.235 68.611 68.868 -0.036 0.000 0.879 167 T HN 0.323 nan 8.240 nan 0.000 0.467 168 M N 0.307 119.691 119.600 -0.360 0.000 2.562 168 M HA 0.291 4.772 4.480 0.001 0.000 0.257 168 M C 0.252 176.451 176.300 -0.169 0.000 1.099 168 M CA 0.308 55.335 55.300 -0.455 0.000 1.099 168 M CB -0.189 32.102 32.600 -0.516 0.000 1.427 168 M HN 0.150 nan 8.290 nan 0.000 0.489 169 R N 1.232 121.669 120.500 -0.106 0.000 3.152 169 R HA -0.129 4.211 4.340 0.001 0.000 0.252 169 R C -1.436 174.834 176.300 -0.050 0.000 0.930 169 R CA 0.193 56.261 56.100 -0.053 0.000 0.642 169 R CB -2.440 27.849 30.300 -0.018 0.000 1.205 169 R HN 0.360 nan 8.270 nan 0.000 0.452 170 L N 0.486 121.668 121.223 -0.070 0.000 2.341 170 L HA 0.468 4.809 4.340 0.001 0.000 0.267 170 L C -1.231 175.596 176.870 -0.071 0.000 1.009 170 L CA -2.190 52.610 54.840 -0.066 0.000 0.819 170 L CB 1.697 43.704 42.059 -0.088 0.000 1.323 170 L HN -0.058 nan 8.230 nan 0.000 0.425 171 P HA 0.079 nan 4.420 nan 0.000 0.235 171 P C 0.484 177.772 177.300 -0.020 0.000 1.177 171 P CA 0.311 63.372 63.100 -0.065 0.000 0.785 171 P CB 0.261 31.907 31.700 -0.089 0.000 0.885 172 A N 0.000 122.808 122.820 -0.020 0.000 2.254 172 A HA 0.000 4.321 4.320 0.001 0.000 0.244 172 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 172 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486