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 2h5n_1_D DATA FIRST_RESID 11 DATA SEQUENCE MTFSGQELTA IIKMAKSMVM ADGKIKPAEI AVMTREFMRF GILQDQVDLL DATA SEQUENCE LKASDSIEAS QAVALIARMD EERKKYVASY LGVIMASDGD IDDNELALWT DATA SEQUENCE LISTLCGLPT MTVMEAINNM KNL 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.107 176.300 -0.322 0.000 1.140 11 M CA 0.000 55.130 55.300 -0.284 0.000 0.988 11 M CB 0.000 32.451 32.600 -0.248 0.000 1.302 12 T N -0.150 114.192 114.554 -0.355 0.000 2.918 12 T HA 0.836 5.186 4.350 -0.000 0.000 0.283 12 T C -0.570 173.833 174.700 -0.495 0.000 1.001 12 T CA -0.319 61.621 62.100 -0.268 0.000 1.041 12 T CB 1.237 70.016 68.868 -0.149 0.000 1.028 12 T HN 0.307 nan 8.240 nan 0.000 0.511 13 F N 0.620 120.536 119.950 -0.058 0.000 2.581 13 F HA 0.498 5.024 4.527 -0.001 0.000 0.311 13 F C 0.721 176.485 175.800 -0.060 0.000 1.113 13 F CA -0.896 57.061 58.000 -0.073 0.000 0.935 13 F CB 2.278 41.191 39.000 -0.144 0.000 1.232 13 F HN 0.920 nan 8.300 nan 0.000 0.445 14 S N 0.739 116.527 115.700 0.146 0.000 2.608 14 S HA 0.369 4.839 4.470 -0.000 0.000 0.261 14 S C 1.302 175.944 174.600 0.070 0.000 1.314 14 S CA -0.148 58.099 58.200 0.079 0.000 0.992 14 S CB 1.144 64.377 63.200 0.056 0.000 0.935 14 S HN 0.927 nan 8.310 nan 0.000 0.564 15 G N 0.419 109.245 108.800 0.044 0.000 2.440 15 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 15 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 15 G C 1.274 176.196 174.900 0.036 0.000 1.154 15 G CA 0.977 46.098 45.100 0.036 0.000 0.767 15 G HN 0.731 nan 8.290 nan 0.000 0.552 16 Q N 0.282 120.103 119.800 0.035 0.000 2.061 16 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 16 Q C 2.487 178.507 176.000 0.034 0.000 0.984 16 Q CA 1.687 57.509 55.803 0.031 0.000 0.846 16 Q CB -0.202 28.554 28.738 0.030 0.000 0.902 16 Q HN 0.622 nan 8.270 nan 0.000 0.421 17 E N 0.079 120.311 120.200 0.053 0.000 2.072 17 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 17 E C 1.930 178.515 176.600 -0.025 0.000 0.985 17 E CA 0.866 57.301 56.400 0.058 0.000 0.801 17 E CB -0.114 29.692 29.700 0.177 0.000 0.750 17 E HN 0.304 nan 8.360 nan 0.000 0.452 18 L N 0.614 121.817 121.223 -0.034 0.000 2.131 18 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 18 L C 2.471 179.394 176.870 0.088 0.000 1.092 18 L CA 1.060 55.894 54.840 -0.009 0.000 0.759 18 L CB -0.495 41.566 42.059 0.002 0.000 0.903 18 L HN 0.168 nan 8.230 nan 0.000 0.435 19 T N -0.165 114.410 114.554 0.036 0.000 2.777 19 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 19 T C 2.068 176.754 174.700 -0.023 0.000 1.040 19 T CA 1.158 63.261 62.100 0.005 0.000 1.141 19 T CB -0.159 68.715 68.868 0.010 0.000 0.868 19 T HN 0.433 nan 8.240 nan 0.000 0.444 20 A N 1.391 124.204 122.820 -0.012 0.000 1.865 20 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 20 A C 2.264 179.832 177.584 -0.026 0.000 1.191 20 A CA 1.415 53.445 52.037 -0.012 0.000 0.623 20 A CB -0.891 18.113 19.000 0.006 0.000 0.826 20 A HN 0.493 nan 8.150 nan 0.000 0.444 21 I N -0.994 119.548 120.570 -0.046 0.000 2.127 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 21 I C 2.354 178.431 176.117 -0.067 0.000 1.075 21 I CA 1.623 62.902 61.300 -0.035 0.000 1.334 21 I CB -0.265 37.661 38.000 -0.123 0.000 1.040 21 I HN 0.367 nan 8.210 nan 0.000 0.405 22 I N 0.880 121.277 120.570 -0.288 0.000 2.361 22 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 22 I C 2.353 178.362 176.117 -0.180 0.000 1.133 22 I CA 1.546 62.588 61.300 -0.431 0.000 1.413 22 I CB -0.250 37.322 38.000 -0.713 0.000 1.073 22 I HN 0.054 nan 8.210 nan 0.000 0.424 23 K N 0.019 120.355 120.400 -0.108 0.000 2.057 23 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 23 K C 1.939 178.517 176.600 -0.037 0.000 1.049 23 K CA 1.754 58.006 56.287 -0.059 0.000 0.931 23 K CB -0.196 32.284 32.500 -0.034 0.000 0.714 23 K HN 0.161 nan 8.250 nan 0.000 0.440 24 M N -0.007 119.583 119.600 -0.018 0.000 2.099 24 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 24 M C 2.275 178.572 176.300 -0.006 0.000 1.067 24 M CA 1.771 57.077 55.300 0.009 0.000 1.124 24 M CB -1.324 31.304 32.600 0.047 0.000 1.353 24 M HN 0.261 nan 8.290 nan 0.000 0.410 25 A N 0.461 123.271 122.820 -0.018 0.000 1.865 25 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 25 A C 2.326 179.864 177.584 -0.078 0.000 1.191 25 A CA 2.312 54.301 52.037 -0.080 0.000 0.623 25 A CB -0.816 18.133 19.000 -0.085 0.000 0.826 25 A HN 0.526 nan 8.150 nan 0.000 0.444 26 K N -0.265 120.092 120.400 -0.072 0.000 2.063 26 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 26 K C 2.206 178.782 176.600 -0.041 0.000 1.048 26 K CA 1.801 58.053 56.287 -0.059 0.000 0.928 26 K CB -0.239 32.225 32.500 -0.060 0.000 0.713 26 K HN 0.432 nan 8.250 nan 0.000 0.442 27 S N 1.009 116.691 115.700 -0.030 0.000 2.368 27 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 27 S C 1.810 176.402 174.600 -0.014 0.000 1.030 27 S CA 1.619 59.809 58.200 -0.017 0.000 0.999 27 S CB -0.227 62.969 63.200 -0.007 0.000 0.844 27 S HN 0.394 nan 8.310 nan 0.000 0.459 28 M N 1.698 121.288 119.600 -0.016 0.000 2.067 28 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 28 M C 2.183 178.468 176.300 -0.025 0.000 1.069 28 M CA 1.833 57.126 55.300 -0.011 0.000 1.117 28 M CB -0.319 32.273 32.600 -0.013 0.000 1.334 28 M HN 0.323 nan 8.290 nan 0.000 0.407 29 V N -1.491 118.397 119.914 -0.045 0.000 2.626 29 V HA -0.183 3.936 4.120 -0.000 0.000 0.252 29 V C 1.923 177.999 176.094 -0.030 0.000 1.067 29 V CA 1.588 63.861 62.300 -0.045 0.000 1.081 29 V CB -0.952 30.834 31.823 -0.061 0.000 0.686 29 V HN 0.550 nan 8.190 nan 0.000 0.468 30 M N 0.406 119.990 119.600 -0.026 0.000 2.562 30 M HA 0.198 4.677 4.480 -0.000 0.000 0.257 30 M C 2.395 178.687 176.300 -0.013 0.000 1.099 30 M CA 1.133 56.422 55.300 -0.019 0.000 1.099 30 M CB -0.368 32.221 32.600 -0.018 0.000 1.427 30 M HN 0.510 nan 8.290 nan 0.000 0.489 31 A N 1.618 124.432 122.820 -0.010 0.000 1.917 31 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 31 A C 1.626 179.208 177.584 -0.004 0.000 1.182 31 A CA 2.385 54.420 52.037 -0.004 0.000 0.633 31 A CB -0.733 18.268 19.000 0.001 0.000 0.819 31 A HN 0.634 nan 8.150 nan 0.000 0.448 32 D N -2.640 117.757 120.400 -0.006 0.000 2.349 32 D HA 0.276 4.916 4.640 -0.000 0.000 0.215 32 D C 1.199 177.496 176.300 -0.006 0.000 1.016 32 D CA 0.984 54.982 54.000 -0.005 0.000 0.870 32 D CB -0.643 40.154 40.800 -0.005 0.000 0.917 32 D HN 0.889 nan 8.370 nan 0.000 0.524 33 G N 0.104 108.899 108.800 -0.008 0.000 2.155 33 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.257 33 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.257 33 G C 0.171 175.066 174.900 -0.008 0.000 0.983 33 G CA 0.484 45.579 45.100 -0.008 0.000 0.676 33 G HN 0.497 nan 8.290 nan 0.000 0.528 34 K N -0.757 119.637 120.400 -0.010 0.000 2.139 34 K HA 0.683 5.003 4.320 -0.000 0.000 0.243 34 K C -0.286 176.307 176.600 -0.012 0.000 0.983 34 K CA -1.104 55.178 56.287 -0.010 0.000 0.890 34 K CB 1.232 33.726 32.500 -0.010 0.000 1.090 34 K HN 0.037 nan 8.250 nan 0.000 0.445 35 I N 2.317 122.881 120.570 -0.011 0.000 2.297 35 I HA 0.124 4.293 4.170 -0.000 0.000 0.291 35 I C -0.313 175.797 176.117 -0.013 0.000 1.033 35 I CA 0.129 61.422 61.300 -0.011 0.000 1.253 35 I CB 0.599 38.594 38.000 -0.009 0.000 1.396 35 I HN 0.287 nan 8.210 nan 0.000 0.476 36 K N 7.585 127.976 120.400 -0.016 0.000 2.624 36 K HA 0.327 4.646 4.320 -0.000 0.000 0.200 36 K C -2.119 174.471 176.600 -0.018 0.000 1.036 36 K CA -1.277 54.999 56.287 -0.018 0.000 1.029 36 K CB 1.191 33.677 32.500 -0.024 0.000 1.317 36 K HN 0.199 nan 8.250 nan 0.000 0.555 37 P HA -0.237 nan 4.420 nan 0.000 0.215 37 P C 1.167 178.460 177.300 -0.012 0.000 1.157 37 P CA 1.216 64.309 63.100 -0.011 0.000 0.868 37 P CB 0.336 32.031 31.700 -0.008 0.000 0.788 38 A N -0.383 122.429 122.820 -0.014 0.000 1.930 38 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 38 A C 2.329 179.900 177.584 -0.022 0.000 1.175 38 A CA 1.630 53.658 52.037 -0.015 0.000 0.627 38 A CB -1.242 17.748 19.000 -0.016 0.000 0.815 38 A HN 0.190 nan 8.150 nan 0.000 0.443 39 E N -0.109 120.073 120.200 -0.030 0.000 2.051 39 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 39 E C 1.800 178.375 176.600 -0.041 0.000 0.991 39 E CA 1.371 57.745 56.400 -0.044 0.000 0.799 39 E CB -0.147 29.523 29.700 -0.051 0.000 0.748 39 E HN 0.483 nan 8.360 nan 0.000 0.449 40 I N 1.343 121.896 120.570 -0.029 0.000 2.264 40 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 40 I C 2.539 178.655 176.117 -0.002 0.000 1.111 40 I CA 1.413 62.701 61.300 -0.020 0.000 1.382 40 I CB -1.735 36.256 38.000 -0.015 0.000 1.060 40 I HN 0.160 nan 8.210 nan 0.000 0.418 41 A N 0.538 123.359 122.820 0.001 0.000 1.930 41 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 41 A C 2.568 180.167 177.584 0.026 0.000 1.175 41 A CA 1.426 53.472 52.037 0.015 0.000 0.627 41 A CB -0.803 18.201 19.000 0.008 0.000 0.815 41 A HN 0.244 nan 8.150 nan 0.000 0.443 42 V N -0.019 119.900 119.914 0.010 0.000 2.261 42 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 42 V C 2.582 178.715 176.094 0.066 0.000 1.047 42 V CA 2.288 64.599 62.300 0.018 0.000 1.015 42 V CB -0.765 31.042 31.823 -0.028 0.000 0.642 42 V HN 0.747 nan 8.190 nan 0.000 0.446 43 M N 0.957 120.575 119.600 0.030 0.000 2.089 43 M HA -0.274 4.206 4.480 -0.000 0.000 0.257 43 M C 2.332 178.767 176.300 0.224 0.000 1.071 43 M CA 2.983 58.333 55.300 0.083 0.000 1.096 43 M CB -0.501 32.092 32.600 -0.012 0.000 1.330 43 M HN 0.638 nan 8.290 nan 0.000 0.403 44 T N -1.807 112.827 114.554 0.132 0.000 2.770 44 T HA -0.155 4.195 4.350 -0.000 0.000 0.263 44 T C 1.951 176.759 174.700 0.179 0.000 1.039 44 T CA 1.383 63.570 62.100 0.146 0.000 1.142 44 T CB -0.627 68.289 68.868 0.081 0.000 0.868 44 T HN 0.525 nan 8.240 nan 0.000 0.435 45 R N 0.967 121.546 120.500 0.132 0.000 2.073 45 R HA -0.088 4.251 4.340 -0.000 0.000 0.234 45 R C 2.501 178.877 176.300 0.125 0.000 1.134 45 R CA 1.486 57.648 56.100 0.103 0.000 0.952 45 R CB -0.162 30.176 30.300 0.063 0.000 0.850 45 R HN 0.350 nan 8.270 nan 0.000 0.433 46 E N -0.035 120.276 120.200 0.186 0.000 2.150 46 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 46 E C 1.652 178.348 176.600 0.161 0.000 0.985 46 E CA 0.704 57.220 56.400 0.193 0.000 0.814 46 E CB -0.277 29.598 29.700 0.292 0.000 0.752 46 E HN 0.297 nan 8.360 nan 0.000 0.466 47 F N 1.146 121.141 119.950 0.076 0.000 2.269 47 F HA -0.090 4.436 4.527 -0.001 0.000 0.301 47 F C 2.139 177.949 175.800 0.016 0.000 1.082 47 F CA 0.974 58.935 58.000 -0.064 0.000 1.360 47 F CB -0.168 38.814 39.000 -0.031 0.000 1.041 47 F HN -0.048 nan 8.300 nan 0.000 0.512 48 M N -0.601 119.021 119.600 0.036 0.000 2.460 48 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 48 M C 1.807 178.031 176.300 -0.126 0.000 1.071 48 M CA 0.885 56.159 55.300 -0.044 0.000 1.096 48 M CB -0.270 32.336 32.600 0.010 0.000 1.408 48 M HN -0.072 nan 8.290 nan 0.000 0.463 49 R N -0.075 120.305 120.500 -0.201 0.000 2.237 49 R HA -0.045 4.294 4.340 -0.000 0.000 0.219 49 R C 1.617 177.674 176.300 -0.406 0.000 1.080 49 R CA 1.106 57.036 56.100 -0.283 0.000 0.995 49 R CB -0.815 29.302 30.300 -0.303 0.000 0.875 49 R HN 0.380 nan 8.270 nan 0.000 0.462 50 F N 0.463 120.238 119.950 -0.291 0.000 2.365 50 F HA 0.085 4.612 4.527 -0.001 0.000 0.300 50 F C 1.462 177.140 175.800 -0.203 0.000 1.090 50 F CA 1.194 59.015 58.000 -0.297 0.000 1.408 50 F CB -0.157 38.488 39.000 -0.590 0.000 1.060 50 F HN 0.256 nan 8.300 nan 0.000 0.534 51 G N 1.152 109.908 108.800 -0.072 0.000 2.455 51 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.169 51 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.169 51 G C -0.064 174.806 174.900 -0.050 0.000 1.074 51 G CA -0.089 44.979 45.100 -0.054 0.000 0.796 51 G HN 0.366 nan 8.290 nan 0.000 0.489 52 I N -2.670 117.855 120.570 -0.075 0.000 3.100 52 I HA 0.880 5.050 4.170 -0.000 0.000 0.312 52 I C 0.093 176.199 176.117 -0.018 0.000 1.063 52 I CA -1.627 59.647 61.300 -0.043 0.000 1.031 52 I CB 1.195 39.169 38.000 -0.043 0.000 1.243 52 I HN -0.117 nan 8.210 nan 0.000 0.483 53 L N 1.227 122.452 121.223 0.004 0.000 2.431 53 L HA 0.287 4.627 4.340 -0.000 0.000 0.260 53 L C 1.541 178.433 176.870 0.036 0.000 1.098 53 L CA 0.046 54.895 54.840 0.015 0.000 0.800 53 L CB 0.478 42.545 42.059 0.013 0.000 1.210 53 L HN 0.799 nan 8.230 nan 0.000 0.465 54 Q N -0.051 119.771 119.800 0.037 0.000 2.096 54 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 54 Q C 0.830 176.861 176.000 0.051 0.000 0.982 54 Q CA 2.067 57.900 55.803 0.050 0.000 0.850 54 Q CB 0.178 28.939 28.738 0.038 0.000 0.901 54 Q HN 0.715 nan 8.270 nan 0.000 0.422 55 D N -0.128 120.294 120.400 0.037 0.000 2.178 55 D HA -0.136 4.503 4.640 -0.000 0.000 0.202 55 D C 1.797 178.122 176.300 0.042 0.000 0.974 55 D CA 1.008 55.028 54.000 0.034 0.000 0.841 55 D CB -0.059 40.755 40.800 0.024 0.000 0.953 55 D HN 0.405 nan 8.370 nan 0.000 0.478 56 Q N -0.040 119.787 119.800 0.046 0.000 2.167 56 Q HA -0.061 4.278 4.340 -0.000 0.000 0.202 56 Q C 2.223 178.280 176.000 0.095 0.000 0.970 56 Q CA 0.594 56.431 55.803 0.056 0.000 0.855 56 Q CB 0.218 28.982 28.738 0.043 0.000 0.911 56 Q HN 0.180 nan 8.270 nan 0.000 0.438 57 V N 1.504 121.493 119.914 0.125 0.000 2.307 57 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 57 V C 1.466 177.620 176.094 0.100 0.000 1.045 57 V CA 2.005 64.422 62.300 0.194 0.000 1.024 57 V CB -0.476 31.485 31.823 0.231 0.000 0.651 57 V HN 0.305 nan 8.190 nan 0.000 0.449 58 D N 0.013 120.452 120.400 0.065 0.000 2.123 58 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 58 D C 2.024 178.341 176.300 0.027 0.000 0.992 58 D CA 1.322 55.343 54.000 0.035 0.000 0.833 58 D CB -0.412 40.406 40.800 0.029 0.000 0.954 58 D HN 0.391 nan 8.370 nan 0.000 0.455 59 L N 0.181 121.425 121.223 0.035 0.000 1.989 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 59 L C 2.277 179.163 176.870 0.027 0.000 1.071 59 L CA 1.236 56.093 54.840 0.028 0.000 0.749 59 L CB -0.210 41.867 42.059 0.031 0.000 0.890 59 L HN 0.030 nan 8.230 nan 0.000 0.431 60 L N -0.793 120.458 121.223 0.048 0.000 2.046 60 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 60 L C 2.531 179.399 176.870 -0.003 0.000 1.077 60 L CA 0.913 55.781 54.840 0.047 0.000 0.747 60 L CB -0.530 41.605 42.059 0.128 0.000 0.896 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 L N 0.273 121.482 121.223 -0.024 0.000 2.012 61 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 61 L C 2.518 179.367 176.870 -0.034 0.000 1.073 61 L CA 1.894 56.700 54.840 -0.058 0.000 0.748 61 L CB -0.617 41.407 42.059 -0.058 0.000 0.891 61 L HN 0.138 nan 8.230 nan 0.000 0.431 62 K N -0.889 119.502 120.400 -0.014 0.000 2.097 62 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 62 K C 2.009 178.604 176.600 -0.008 0.000 1.050 62 K CA 1.098 57.379 56.287 -0.009 0.000 0.938 62 K CB -0.205 32.294 32.500 -0.002 0.000 0.718 62 K HN 0.445 nan 8.250 nan 0.000 0.442 63 A N 1.185 124.003 122.820 -0.003 0.000 1.908 63 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 63 A C 2.096 179.675 177.584 -0.008 0.000 1.181 63 A CA 2.357 54.394 52.037 -0.001 0.000 0.627 63 A CB -0.957 18.047 19.000 0.006 0.000 0.818 63 A HN 0.587 nan 8.150 nan 0.000 0.445 64 S N 0.073 115.762 115.700 -0.018 0.000 2.419 64 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 64 S C 1.307 175.895 174.600 -0.020 0.000 1.019 64 S CA 1.624 59.809 58.200 -0.025 0.000 0.982 64 S CB -0.619 62.553 63.200 -0.048 0.000 0.789 64 S HN 0.511 nan 8.310 nan 0.000 0.490 65 D N 1.293 121.682 120.400 -0.017 0.000 2.263 65 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 65 D C 1.454 177.749 176.300 -0.008 0.000 0.971 65 D CA 0.928 54.920 54.000 -0.013 0.000 0.867 65 D CB -0.313 40.481 40.800 -0.011 0.000 0.929 65 D HN 0.466 nan 8.370 nan 0.000 0.492 66 S N -0.366 115.330 115.700 -0.006 0.000 2.577 66 S HA 0.179 4.649 4.470 -0.000 0.000 0.219 66 S C 0.851 175.450 174.600 -0.002 0.000 0.962 66 S CA -0.429 57.769 58.200 -0.003 0.000 0.921 66 S CB 0.234 63.434 63.200 -0.001 0.000 0.789 66 S HN 0.331 nan 8.310 nan 0.000 0.497 67 I N -1.770 118.798 120.570 -0.004 0.000 2.846 67 I HA 0.616 4.786 4.170 -0.000 0.000 0.307 67 I C -0.667 175.449 176.117 -0.003 0.000 1.053 67 I CA -0.959 60.340 61.300 -0.002 0.000 1.050 67 I CB 1.362 39.362 38.000 -0.001 0.000 1.239 67 I HN -0.300 nan 8.210 nan 0.000 0.439 68 E N 3.059 123.259 120.200 -0.000 0.000 2.338 68 E HA 0.223 4.572 4.350 -0.000 0.000 0.272 68 E C 0.815 177.415 176.600 0.001 0.000 1.029 68 E CA 0.142 56.542 56.400 0.000 0.000 0.872 68 E CB 1.846 31.547 29.700 0.002 0.000 1.015 68 E HN 0.821 nan 8.360 nan 0.000 0.417 69 A N 3.125 125.945 122.820 -0.000 0.000 1.940 69 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 69 A C 2.133 179.721 177.584 0.006 0.000 1.176 69 A CA 2.185 54.223 52.037 0.001 0.000 0.631 69 A CB -0.506 18.494 19.000 0.000 0.000 0.814 69 A HN 0.633 nan 8.150 nan 0.000 0.446 70 S N -0.322 115.381 115.700 0.006 0.000 2.399 70 S HA -0.265 4.205 4.470 -0.000 0.000 0.231 70 S C 1.908 176.515 174.600 0.010 0.000 1.022 70 S CA 1.426 59.631 58.200 0.008 0.000 0.983 70 S CB -0.573 62.631 63.200 0.007 0.000 0.803 70 S HN 0.715 nan 8.310 nan 0.000 0.480 71 Q N 1.321 121.127 119.800 0.009 0.000 2.079 71 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 71 Q C 2.664 178.673 176.000 0.014 0.000 0.974 71 Q CA 1.346 57.156 55.803 0.011 0.000 0.840 71 Q CB -0.583 28.160 28.738 0.009 0.000 0.898 71 Q HN 0.759 nan 8.270 nan 0.000 0.430 72 A N 0.639 123.466 122.820 0.012 0.000 1.908 72 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 72 A C 2.382 179.980 177.584 0.023 0.000 1.181 72 A CA 1.497 53.543 52.037 0.015 0.000 0.627 72 A CB -0.875 18.130 19.000 0.007 0.000 0.818 72 A HN 0.209 nan 8.150 nan 0.000 0.445 73 V N -0.069 119.859 119.914 0.022 0.000 2.252 73 V HA -0.323 3.796 4.120 -0.000 0.000 0.249 73 V C 3.080 179.191 176.094 0.029 0.000 1.056 73 V CA 2.225 64.541 62.300 0.027 0.000 1.022 73 V CB -1.378 30.458 31.823 0.021 0.000 0.641 73 V HN 0.647 nan 8.190 nan 0.000 0.445 74 A N -0.558 122.276 122.820 0.024 0.000 1.883 74 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 74 A C 2.145 179.748 177.584 0.031 0.000 1.186 74 A CA 2.060 54.111 52.037 0.025 0.000 0.624 74 A CB -0.605 18.407 19.000 0.020 0.000 0.822 74 A HN 0.437 nan 8.150 nan 0.000 0.444 75 L N -0.451 120.792 121.223 0.033 0.000 2.083 75 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 75 L C 2.374 179.279 176.870 0.058 0.000 1.083 75 L CA 1.484 56.349 54.840 0.042 0.000 0.752 75 L CB -0.397 41.685 42.059 0.039 0.000 0.899 75 L HN 0.412 nan 8.230 nan 0.000 0.433 76 I N -1.192 119.413 120.570 0.058 0.000 2.286 76 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 76 I C 2.487 178.648 176.117 0.075 0.000 1.104 76 I CA 1.086 62.431 61.300 0.076 0.000 1.397 76 I CB -0.486 37.557 38.000 0.073 0.000 1.072 76 I HN 0.189 nan 8.210 nan 0.000 0.417 77 A N 1.536 124.389 122.820 0.056 0.000 2.067 77 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 77 A C 2.210 179.821 177.584 0.045 0.000 1.158 77 A CA 1.354 53.420 52.037 0.047 0.000 0.661 77 A CB -0.634 18.387 19.000 0.035 0.000 0.801 77 A HN 0.564 nan 8.150 nan 0.000 0.452 78 R N -1.185 119.342 120.500 0.046 0.000 2.310 78 R HA 0.319 4.659 4.340 -0.000 0.000 0.202 78 R C 0.448 176.777 176.300 0.048 0.000 0.933 78 R CA -0.116 56.008 56.100 0.041 0.000 1.054 78 R CB -0.421 29.899 30.300 0.033 0.000 0.985 78 R HN 0.395 nan 8.270 nan 0.000 0.489 79 M N 2.820 122.460 119.600 0.068 0.000 2.250 79 M HA 0.022 4.502 4.480 -0.000 0.000 0.325 79 M C -0.140 176.199 176.300 0.065 0.000 1.084 79 M CA -0.056 55.292 55.300 0.080 0.000 1.161 79 M CB 0.412 33.092 32.600 0.133 0.000 1.481 79 M HN 0.197 nan 8.290 nan 0.000 0.449 80 D N 0.713 121.145 120.400 0.054 0.000 2.361 80 D HA 0.009 4.648 4.640 -0.000 0.000 0.239 80 D C 0.525 176.869 176.300 0.072 0.000 1.200 80 D CA -0.391 53.638 54.000 0.047 0.000 0.915 80 D CB 0.642 41.458 40.800 0.027 0.000 1.170 80 D HN 0.449 nan 8.370 nan 0.000 0.444 81 E N 0.371 120.609 120.200 0.063 0.000 2.118 81 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 81 E C 1.661 178.324 176.600 0.106 0.000 0.992 81 E CA 0.954 57.398 56.400 0.073 0.000 0.804 81 E CB -0.123 29.607 29.700 0.050 0.000 0.741 81 E HN 0.561 nan 8.360 nan 0.000 0.458 82 E N 0.819 121.089 120.200 0.116 0.000 2.038 82 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 82 E C 2.176 178.951 176.600 0.293 0.000 1.000 82 E CA 0.818 57.330 56.400 0.187 0.000 0.803 82 E CB -0.217 29.574 29.700 0.151 0.000 0.750 82 E HN 0.239 nan 8.360 nan 0.000 0.448 83 R N 0.637 121.267 120.500 0.216 0.000 2.081 83 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 83 R C 2.426 178.956 176.300 0.384 0.000 1.131 83 R CA 1.285 57.571 56.100 0.311 0.000 0.960 83 R CB -0.179 30.229 30.300 0.180 0.000 0.856 83 R HN 0.109 nan 8.270 nan 0.000 0.436 84 K N 0.729 121.281 120.400 0.253 0.000 2.097 84 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 84 K C 2.093 178.820 176.600 0.211 0.000 1.049 84 K CA 1.295 57.710 56.287 0.214 0.000 0.933 84 K CB -0.106 32.476 32.500 0.137 0.000 0.717 84 K HN 0.099 nan 8.250 nan 0.000 0.442 85 K N 0.490 120.994 120.400 0.173 0.000 2.063 85 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 85 K C 1.711 178.336 176.600 0.042 0.000 1.048 85 K CA 1.614 57.934 56.287 0.056 0.000 0.928 85 K CB -0.127 32.342 32.500 -0.052 0.000 0.713 85 K HN 0.144 nan 8.250 nan 0.000 0.442 86 Y N 0.122 120.574 120.300 0.252 0.000 2.395 86 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 86 Y C 2.118 178.261 175.900 0.406 0.000 1.123 86 Y CA 0.470 58.753 58.100 0.306 0.000 1.227 86 Y CB 0.137 38.797 38.460 0.334 0.000 1.012 86 Y HN -0.130 nan 8.280 nan 0.000 0.552 87 V N -0.330 119.886 119.914 0.504 0.000 2.358 87 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 87 V C 2.468 178.810 176.094 0.413 0.000 1.047 87 V CA 1.773 64.334 62.300 0.436 0.000 1.035 87 V CB -1.192 30.801 31.823 0.283 0.000 0.658 87 V HN 0.446 nan 8.190 nan 0.000 0.452 88 A N -0.518 122.508 122.820 0.344 0.000 1.930 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 88 A C 2.475 180.334 177.584 0.460 0.000 1.175 88 A CA 2.111 54.392 52.037 0.407 0.000 0.627 88 A CB -0.547 18.622 19.000 0.281 0.000 0.815 88 A HN 0.506 nan 8.150 nan 0.000 0.443 89 S N -1.545 114.343 115.700 0.313 0.000 2.355 89 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 89 S C 1.845 176.532 174.600 0.145 0.000 1.031 89 S CA 1.300 59.623 58.200 0.205 0.000 0.993 89 S CB -0.611 62.659 63.200 0.117 0.000 0.859 89 S HN 0.707 nan 8.310 nan 0.000 0.453 90 Y N 2.537 122.925 120.300 0.147 0.000 2.114 90 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 90 Y C 1.833 177.743 175.900 0.016 0.000 1.165 90 Y CA 1.371 59.550 58.100 0.132 0.000 1.148 90 Y CB -0.629 38.049 38.460 0.362 0.000 0.972 90 Y HN 0.156 nan 8.280 nan 0.000 0.504 91 L N -0.612 120.506 121.223 -0.176 0.000 2.141 91 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 91 L C 2.725 179.138 176.870 -0.761 0.000 1.094 91 L CA 1.091 55.698 54.840 -0.389 0.000 0.763 91 L CB -1.167 40.893 42.059 0.001 0.000 0.908 91 L HN 0.414 nan 8.230 nan 0.000 0.437 92 G N 0.170 108.348 108.800 -1.036 0.000 2.418 92 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 92 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 92 G C 1.611 175.962 174.900 -0.915 0.000 1.158 92 G CA 1.101 45.105 45.100 -1.827 0.000 0.771 92 G HN 0.351 nan 8.290 nan 0.000 0.545 93 V N -1.037 118.575 119.914 -0.504 0.000 2.809 93 V HA 0.084 4.204 4.120 -0.000 0.000 0.256 93 V C 2.526 178.454 176.094 -0.275 0.000 1.080 93 V CA 0.897 63.020 62.300 -0.296 0.000 1.102 93 V CB -0.428 31.313 31.823 -0.138 0.000 0.705 93 V HN 0.364 nan 8.190 nan 0.000 0.475 94 I N 0.097 120.453 120.570 -0.358 0.000 2.163 94 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 94 I C 2.602 178.590 176.117 -0.214 0.000 1.085 94 I CA 2.461 63.589 61.300 -0.288 0.000 1.347 94 I CB -0.178 37.597 38.000 -0.375 0.000 1.044 94 I HN 0.293 nan 8.210 nan 0.000 0.408 95 M N 0.158 119.611 119.600 -0.245 0.000 2.495 95 M HA 0.187 4.667 4.480 -0.000 0.000 0.237 95 M C 0.748 176.967 176.300 -0.136 0.000 1.131 95 M CA -0.249 54.953 55.300 -0.163 0.000 1.032 95 M CB 0.065 32.581 32.600 -0.140 0.000 1.513 95 M HN 0.120 nan 8.290 nan 0.000 0.488 96 A N 1.077 123.799 122.820 -0.163 0.000 2.477 96 A HA 0.328 4.647 4.320 -0.000 0.000 0.246 96 A C 0.255 177.794 177.584 -0.075 0.000 1.078 96 A CA 0.041 52.009 52.037 -0.116 0.000 0.770 96 A CB 0.231 19.153 19.000 -0.130 0.000 1.011 96 A HN 0.268 nan 8.150 nan 0.000 0.494 97 S N 2.153 117.823 115.700 -0.051 0.000 2.659 97 S HA 0.453 4.922 4.470 -0.000 0.000 0.312 97 S C -0.259 174.326 174.600 -0.026 0.000 1.114 97 S CA -0.473 57.706 58.200 -0.035 0.000 1.063 97 S CB 0.249 63.432 63.200 -0.028 0.000 0.996 97 S HN 0.746 nan 8.310 nan 0.000 0.478 98 D N 3.615 124.002 120.400 -0.023 0.000 2.792 98 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 98 D C 1.064 177.355 176.300 -0.016 0.000 1.160 98 D CA 1.862 55.852 54.000 -0.016 0.000 0.697 98 D CB -1.366 39.427 40.800 -0.011 0.000 1.070 98 D HN 1.411 nan 8.370 nan 0.000 0.426 99 G N -0.533 108.253 108.800 -0.024 0.000 2.225 99 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.254 99 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.254 99 G C -0.078 174.812 174.900 -0.018 0.000 0.988 99 G CA 0.448 45.535 45.100 -0.022 0.000 0.625 99 G HN 0.437 nan 8.290 nan 0.000 0.527 100 D N 1.006 121.397 120.400 -0.015 0.000 2.225 100 D HA 0.627 5.267 4.640 -0.000 0.000 0.249 100 D C 0.990 177.282 176.300 -0.014 0.000 1.052 100 D CA 0.087 54.083 54.000 -0.006 0.000 0.909 100 D CB 1.617 42.416 40.800 -0.002 0.000 1.186 100 D HN 0.747 nan 8.370 nan 0.000 0.431 101 I N -1.790 118.782 120.570 0.003 0.000 2.646 101 I HA 0.493 4.663 4.170 -0.000 0.000 0.299 101 I C -0.281 175.851 176.117 0.025 0.000 1.036 101 I CA -1.112 60.192 61.300 0.006 0.000 1.074 101 I CB 2.118 40.125 38.000 0.012 0.000 1.258 101 I HN 0.099 nan 8.210 nan 0.000 0.430 102 D N 2.744 123.156 120.400 0.019 0.000 2.433 102 D HA 0.141 4.780 4.640 -0.000 0.000 0.255 102 D C 0.399 176.720 176.300 0.035 0.000 1.226 102 D CA -0.145 53.868 54.000 0.022 0.000 1.015 102 D CB 0.595 41.402 40.800 0.012 0.000 1.091 102 D HN 0.546 nan 8.370 nan 0.000 0.527 103 D N -0.825 119.592 120.400 0.029 0.000 2.104 103 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 103 D C 1.525 177.846 176.300 0.035 0.000 0.994 103 D CA 1.298 55.317 54.000 0.031 0.000 0.830 103 D CB -0.483 40.329 40.800 0.020 0.000 0.959 103 D HN 0.506 nan 8.370 nan 0.000 0.452 104 N N 0.613 119.330 118.700 0.028 0.000 2.223 104 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 104 N C 1.436 176.972 175.510 0.043 0.000 1.016 104 N CA 0.966 54.033 53.050 0.028 0.000 0.863 104 N CB 0.123 38.621 38.487 0.018 0.000 0.983 104 N HN 0.223 nan 8.380 nan 0.000 0.429 105 E N -0.487 119.741 120.200 0.046 0.000 2.072 105 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 105 E C 1.712 178.393 176.600 0.134 0.000 0.985 105 E CA 0.697 57.134 56.400 0.061 0.000 0.801 105 E CB -0.129 29.588 29.700 0.028 0.000 0.750 105 E HN 0.265 nan 8.360 nan 0.000 0.452 106 L N 1.082 122.391 121.223 0.144 0.000 2.083 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 106 L C 2.174 179.128 176.870 0.139 0.000 1.083 106 L CA 1.902 56.868 54.840 0.210 0.000 0.752 106 L CB -0.643 41.502 42.059 0.143 0.000 0.899 106 L HN 0.043 nan 8.230 nan 0.000 0.433 107 A N -0.584 122.285 122.820 0.081 0.000 1.902 107 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 107 A C 2.252 179.869 177.584 0.055 0.000 1.181 107 A CA 2.011 54.074 52.037 0.043 0.000 0.623 107 A CB -0.815 18.202 19.000 0.028 0.000 0.818 107 A HN 0.501 nan 8.150 nan 0.000 0.443 108 L N -2.596 118.679 121.223 0.086 0.000 2.027 108 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 108 L C 2.531 179.496 176.870 0.158 0.000 1.074 108 L CA 1.368 56.262 54.840 0.091 0.000 0.745 108 L CB -0.581 41.521 42.059 0.072 0.000 0.898 108 L HN 0.717 nan 8.230 nan 0.000 0.433 109 W N 1.265 122.551 121.300 -0.023 0.000 2.321 109 W HA -0.218 4.442 4.660 0.000 0.000 0.306 109 W C 2.491 179.002 176.519 -0.013 0.000 1.217 109 W CA 2.073 59.404 57.345 -0.023 0.000 1.257 109 W CB -0.791 28.653 29.460 -0.027 0.000 1.145 109 W HN 0.019 nan 8.180 nan 0.000 0.509 110 T N 1.269 115.776 114.554 -0.078 0.000 2.708 110 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 110 T C 1.722 176.358 174.700 -0.107 0.000 1.037 110 T CA 1.690 63.667 62.100 -0.204 0.000 1.146 110 T CB -0.803 67.975 68.868 -0.151 0.000 0.865 110 T HN 0.107 nan 8.240 nan 0.000 0.435 111 L N 0.978 122.181 121.223 -0.033 0.000 2.017 111 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 111 L C 2.171 179.039 176.870 -0.003 0.000 1.073 111 L CA 1.518 56.349 54.840 -0.015 0.000 0.745 111 L CB -0.640 41.422 42.059 0.006 0.000 0.894 111 L HN 0.272 nan 8.230 nan 0.000 0.432 112 I N -1.675 118.912 120.570 0.028 0.000 2.315 112 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 112 I C 2.288 178.426 176.117 0.035 0.000 1.117 112 I CA 1.132 62.460 61.300 0.046 0.000 1.404 112 I CB -0.003 38.049 38.000 0.086 0.000 1.071 112 I HN 0.263 nan 8.210 nan 0.000 0.419 113 S N 0.199 115.899 115.700 -0.000 0.000 2.359 113 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 113 S C 1.866 176.440 174.600 -0.044 0.000 1.035 113 S CA 2.142 60.315 58.200 -0.046 0.000 1.018 113 S CB -0.414 62.656 63.200 -0.216 0.000 0.876 113 S HN 0.538 nan 8.310 nan 0.000 0.448 114 T N 2.364 116.884 114.554 -0.057 0.000 2.674 114 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 114 T C 1.718 176.408 174.700 -0.017 0.000 1.039 114 T CA 1.056 63.130 62.100 -0.043 0.000 1.150 114 T CB -0.397 68.444 68.868 -0.045 0.000 0.864 114 T HN 0.110 nan 8.240 nan 0.000 0.427 115 L N 0.646 121.865 121.223 -0.006 0.000 2.083 115 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 115 L C 2.521 179.400 176.870 0.014 0.000 1.083 115 L CA 1.264 56.107 54.840 0.004 0.000 0.752 115 L CB -0.788 41.276 42.059 0.009 0.000 0.899 115 L HN 0.374 nan 8.230 nan 0.000 0.433 116 C N -0.407 118.906 119.300 0.022 0.000 2.562 116 C HA 0.364 4.823 4.460 -0.000 0.000 0.266 116 C C 1.732 176.743 174.990 0.034 0.000 1.382 116 C CA 0.276 59.315 59.018 0.036 0.000 1.742 116 C CB -1.512 26.262 27.740 0.056 0.000 1.812 116 C HN 0.795 nan 8.230 nan 0.000 0.559 117 G N 0.944 109.755 108.800 0.018 0.000 2.182 117 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 117 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 117 G C -0.114 174.798 174.900 0.019 0.000 1.042 117 G CA -0.110 44.998 45.100 0.014 0.000 0.775 117 G HN 0.538 nan 8.290 nan 0.000 0.501 118 L N 0.873 122.105 121.223 0.015 0.000 2.399 118 L HA 0.523 4.862 4.340 -0.000 0.000 0.266 118 L C -1.116 175.745 176.870 -0.015 0.000 1.114 118 L CA -2.199 52.657 54.840 0.026 0.000 0.804 118 L CB 0.748 42.841 42.059 0.057 0.000 1.146 118 L HN 0.010 nan 8.230 nan 0.000 0.451 119 P HA 0.098 nan 4.420 nan 0.000 0.274 119 P C -0.679 176.563 177.300 -0.096 0.000 1.231 119 P CA -0.342 62.737 63.100 -0.036 0.000 0.790 119 P CB 0.638 32.331 31.700 -0.012 0.000 0.951 120 T N 3.613 118.093 114.554 -0.123 0.000 2.884 120 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 120 T C 0.471 175.081 174.700 -0.150 0.000 0.998 120 T CA -0.026 61.954 62.100 -0.199 0.000 1.124 120 T CB -0.087 68.684 68.868 -0.162 0.000 0.931 120 T HN 0.474 nan 8.240 nan 0.000 0.531 121 M N 0.455 119.932 119.600 -0.206 0.000 2.683 121 M HA 0.625 5.104 4.480 -0.000 0.000 0.274 121 M C -0.168 176.132 176.300 -0.000 0.000 1.272 121 M CA -1.195 54.074 55.300 -0.050 0.000 0.833 121 M CB 1.775 34.419 32.600 0.073 0.000 1.708 121 M HN 0.514 nan 8.290 nan 0.000 0.463 122 T N -1.244 113.372 114.554 0.104 0.000 2.849 122 T HA 0.305 4.655 4.350 -0.000 0.000 0.284 122 T C 0.814 175.710 174.700 0.326 0.000 1.004 122 T CA -0.384 61.819 62.100 0.172 0.000 1.021 122 T CB 1.658 70.584 68.868 0.097 0.000 1.013 122 T HN 0.638 nan 8.240 nan 0.000 0.527 123 V N 1.860 121.951 119.914 0.295 0.000 2.427 123 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 123 V C 2.462 178.596 176.094 0.068 0.000 1.051 123 V CA 2.174 64.565 62.300 0.152 0.000 1.048 123 V CB -0.868 30.994 31.823 0.065 0.000 0.666 123 V HN 0.978 nan 8.190 nan 0.000 0.456 124 M N -0.316 119.327 119.600 0.071 0.000 2.080 124 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 124 M C 2.074 178.402 176.300 0.046 0.000 1.068 124 M CA 2.464 57.790 55.300 0.043 0.000 1.109 124 M CB -0.226 32.396 32.600 0.037 0.000 1.342 124 M HN 0.471 nan 8.290 nan 0.000 0.405 125 E N 0.084 120.325 120.200 0.068 0.000 2.077 125 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 125 E C 1.971 178.605 176.600 0.056 0.000 0.989 125 E CA 1.275 57.710 56.400 0.057 0.000 0.800 125 E CB -0.281 29.456 29.700 0.062 0.000 0.746 125 E HN 0.631 nan 8.360 nan 0.000 0.452 126 A N 1.484 124.363 122.820 0.098 0.000 1.858 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 126 A C 2.244 179.835 177.584 0.012 0.000 1.190 126 A CA 1.246 53.322 52.037 0.065 0.000 0.617 126 A CB -0.721 18.287 19.000 0.014 0.000 0.827 126 A HN 0.134 nan 8.150 nan 0.000 0.443 127 I N 0.150 120.714 120.570 -0.010 0.000 2.151 127 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 127 I C 2.208 178.335 176.117 0.017 0.000 1.080 127 I CA 1.544 62.840 61.300 -0.007 0.000 1.339 127 I CB -0.543 37.448 38.000 -0.015 0.000 1.039 127 I HN 0.305 nan 8.210 nan 0.000 0.409 128 N N 0.874 119.588 118.700 0.022 0.000 2.166 128 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 128 N C 1.602 177.140 175.510 0.046 0.000 1.019 128 N CA 1.107 54.174 53.050 0.029 0.000 0.856 128 N CB -0.566 37.936 38.487 0.025 0.000 0.993 128 N HN 0.350 nan 8.380 nan 0.000 0.426 129 N N 0.586 119.307 118.700 0.034 0.000 2.069 129 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 129 N C 1.501 177.127 175.510 0.194 0.000 1.031 129 N CA 0.885 53.964 53.050 0.049 0.000 0.852 129 N CB -0.199 38.208 38.487 -0.132 0.000 1.018 129 N HN 0.203 nan 8.380 nan 0.000 0.423 130 M N 0.767 120.441 119.600 0.124 0.000 2.374 130 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 130 M C 1.616 177.946 176.300 0.050 0.000 1.067 130 M CA 0.814 56.174 55.300 0.099 0.000 1.103 130 M CB -0.530 32.107 32.600 0.062 0.000 1.402 130 M HN -0.046 nan 8.290 nan 0.000 0.444 131 K N 0.658 121.089 120.400 0.053 0.000 2.155 131 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 131 K C 1.191 177.812 176.600 0.035 0.000 1.052 131 K CA 0.972 57.278 56.287 0.031 0.000 0.948 131 K CB -0.480 32.036 32.500 0.027 0.000 0.728 131 K HN 0.515 nan 8.250 nan 0.000 0.448 132 N N 0.170 118.915 118.700 0.075 0.000 2.398 132 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 132 N C 0.376 175.904 175.510 0.030 0.000 1.122 132 N CA -0.267 52.824 53.050 0.070 0.000 0.866 132 N CB 0.274 38.829 38.487 0.114 0.000 0.970 132 N HN -0.033 nan 8.380 nan 0.000 0.462 133 L N 0.000 121.223 121.223 0.001 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 133 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502