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 2isz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLVELGV 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 1.663 120.353 118.700 -0.017 0.000 2.294 2 N HA -0.065 4.671 4.740 -0.006 0.000 0.248 2 N C 0.362 175.866 175.510 -0.010 0.000 1.242 2 N CA 1.202 54.240 53.050 -0.019 0.000 0.848 2 N CB 1.166 39.629 38.487 -0.039 0.000 1.084 2 N HN 0.953 nan 8.380 nan 0.000 0.457 3 E N 2.992 123.193 120.200 0.001 0.000 2.072 3 E HA -0.098 4.248 4.350 -0.006 0.000 0.191 3 E C 1.535 178.142 176.600 0.011 0.000 0.985 3 E CA 0.863 57.272 56.400 0.014 0.000 0.801 3 E CB -0.004 29.710 29.700 0.023 0.000 0.750 3 E HN 0.670 nan 8.360 nan 0.000 0.452 4 L N -0.094 121.125 121.223 -0.007 0.000 2.362 4 L HA -0.114 4.223 4.340 -0.006 0.000 0.219 4 L C 1.467 178.238 176.870 -0.166 0.000 1.134 4 L CA 0.430 55.246 54.840 -0.039 0.000 0.807 4 L CB -0.089 41.961 42.059 -0.016 0.000 0.927 4 L HN 0.141 nan 8.230 nan 0.000 0.447 5 V N -2.570 117.270 119.914 -0.124 0.000 0.550 5 V HA -0.403 3.713 4.120 -0.006 0.000 0.092 5 V C 0.404 176.366 176.094 -0.220 0.000 2.065 5 V CA 2.128 64.337 62.300 -0.150 0.000 3.496 5 V CB -0.827 30.928 31.823 -0.112 0.000 0.788 5 V HN 0.605 nan 8.190 nan 0.000 0.820 6 D N -0.584 119.551 120.400 -0.442 0.000 2.469 6 D HA 0.465 5.101 4.640 -0.006 0.000 0.251 6 D C 0.815 176.984 176.300 -0.219 0.000 1.173 6 D CA 0.517 54.344 54.000 -0.288 0.000 0.882 6 D CB 2.035 42.707 40.800 -0.214 0.000 1.129 6 D HN 0.309 nan 8.370 nan 0.000 0.549 7 T N 1.912 116.395 114.554 -0.117 0.000 2.708 7 T HA -0.109 4.237 4.350 -0.006 0.000 0.266 7 T C 1.722 176.401 174.700 -0.035 0.000 1.037 7 T CA 1.579 63.642 62.100 -0.062 0.000 1.146 7 T CB 0.077 68.863 68.868 -0.137 0.000 0.865 7 T HN 0.431 nan 8.240 nan 0.000 0.435 8 T N 2.011 116.517 114.554 -0.081 0.000 2.708 8 T HA -0.098 4.248 4.350 -0.006 0.000 0.266 8 T C 1.943 176.693 174.700 0.084 0.000 1.037 8 T CA 1.227 63.303 62.100 -0.040 0.000 1.146 8 T CB -0.274 68.567 68.868 -0.045 0.000 0.865 8 T HN 0.523 nan 8.240 nan 0.000 0.435 9 E N 0.387 120.642 120.200 0.092 0.000 2.110 9 E HA -0.068 4.278 4.350 -0.006 0.000 0.193 9 E C 2.206 178.941 176.600 0.226 0.000 0.988 9 E CA 0.837 57.338 56.400 0.169 0.000 0.804 9 E CB -0.107 29.760 29.700 0.278 0.000 0.745 9 E HN 0.310 nan 8.360 nan 0.000 0.458 10 M N -0.396 119.346 119.600 0.237 0.000 2.296 10 M HA -0.109 4.367 4.480 -0.006 0.000 0.265 10 M C 1.732 178.162 176.300 0.217 0.000 1.064 10 M CA 1.336 56.777 55.300 0.234 0.000 1.109 10 M CB -0.622 32.087 32.600 0.182 0.000 1.396 10 M HN 0.145 nan 8.290 nan 0.000 0.430 11 Y N 0.524 120.848 120.300 0.039 0.000 2.184 11 Y HA -0.100 4.449 4.550 -0.003 0.000 0.290 11 Y C 2.341 178.267 175.900 0.044 0.000 1.129 11 Y CA 1.185 59.305 58.100 0.033 0.000 1.144 11 Y CB -0.875 37.599 38.460 0.022 0.000 0.995 11 Y HN 0.092 nan 8.280 nan 0.000 0.513 12 L N -0.552 120.797 121.223 0.210 0.000 1.990 12 L HA -0.293 4.043 4.340 -0.006 0.000 0.213 12 L C 2.689 179.627 176.870 0.114 0.000 1.072 12 L CA 1.730 56.651 54.840 0.133 0.000 0.755 12 L CB -0.554 41.562 42.059 0.095 0.000 0.889 12 L HN 0.113 nan 8.230 nan 0.000 0.432 13 R N -0.524 120.033 120.500 0.094 0.000 2.096 13 R HA -0.138 4.198 4.340 -0.006 0.000 0.235 13 R C 2.222 178.577 176.300 0.091 0.000 1.127 13 R CA 1.847 57.989 56.100 0.069 0.000 0.968 13 R CB -0.212 30.098 30.300 0.016 0.000 0.861 13 R HN 0.342 nan 8.270 nan 0.000 0.440 14 T N 1.179 115.764 114.554 0.051 0.000 2.777 14 T HA -0.090 4.256 4.350 -0.006 0.000 0.266 14 T C 1.838 176.545 174.700 0.010 0.000 1.040 14 T CA 1.317 63.417 62.100 0.001 0.000 1.141 14 T CB -0.098 68.722 68.868 -0.079 0.000 0.868 14 T HN 0.179 nan 8.240 nan 0.000 0.444 15 I N -0.122 120.469 120.570 0.035 0.000 2.163 15 I HA -0.218 3.948 4.170 -0.006 0.000 0.243 15 I C 2.189 178.346 176.117 0.067 0.000 1.085 15 I CA 1.594 62.917 61.300 0.040 0.000 1.347 15 I CB -0.423 37.619 38.000 0.069 0.000 1.044 15 I HN 0.224 nan 8.210 nan 0.000 0.408 16 Y N 1.882 122.176 120.300 -0.010 0.000 2.114 16 Y HA -0.391 4.156 4.550 -0.006 0.000 0.282 16 Y C 2.364 178.251 175.900 -0.021 0.000 1.165 16 Y CA 2.057 60.151 58.100 -0.009 0.000 1.148 16 Y CB -0.235 38.224 38.460 -0.002 0.000 0.972 16 Y HN 0.220 nan 8.280 nan 0.000 0.504 17 D N 0.232 120.681 120.400 0.082 0.000 2.127 17 D HA -0.249 4.387 4.640 -0.006 0.000 0.190 17 D C 2.269 178.518 176.300 -0.086 0.000 1.000 17 D CA 2.064 56.055 54.000 -0.015 0.000 0.839 17 D CB -0.606 40.191 40.800 -0.004 0.000 0.955 17 D HN 0.408 nan 8.370 nan 0.000 0.446 18 L N 0.810 121.991 121.223 -0.071 0.000 2.079 18 L HA -0.190 4.146 4.340 -0.006 0.000 0.210 18 L C 2.397 179.200 176.870 -0.112 0.000 1.081 18 L CA 1.207 55.995 54.840 -0.086 0.000 0.752 18 L CB -0.376 41.637 42.059 -0.077 0.000 0.896 18 L HN 0.054 nan 8.230 nan 0.000 0.433 19 E N -0.194 119.921 120.200 -0.142 0.000 2.072 19 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 19 E C 2.130 178.608 176.600 -0.203 0.000 0.985 19 E CA 0.935 57.233 56.400 -0.170 0.000 0.801 19 E CB 0.003 29.585 29.700 -0.196 0.000 0.750 19 E HN 0.506 nan 8.360 nan 0.000 0.452 20 E N 0.735 120.773 120.200 -0.270 0.000 2.085 20 E HA -0.212 4.134 4.350 -0.006 0.000 0.194 20 E C 1.752 178.278 176.600 -0.124 0.000 0.994 20 E CA 1.071 57.343 56.400 -0.214 0.000 0.801 20 E CB -0.008 29.567 29.700 -0.208 0.000 0.743 20 E HN 0.301 nan 8.360 nan 0.000 0.453 21 E N -0.711 119.424 120.200 -0.108 0.000 2.427 21 E HA -0.002 4.344 4.350 -0.006 0.000 0.196 21 E C 0.969 177.525 176.600 -0.074 0.000 1.028 21 E CA 0.344 56.696 56.400 -0.080 0.000 0.864 21 E CB 0.251 29.906 29.700 -0.074 0.000 0.813 21 E HN 0.367 nan 8.360 nan 0.000 0.514 22 G N 1.717 110.467 108.800 -0.084 0.000 2.176 22 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.252 22 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.252 22 G C 0.236 175.091 174.900 -0.074 0.000 1.024 22 G CA 0.406 45.462 45.100 -0.073 0.000 0.755 22 G HN 0.358 nan 8.290 nan 0.000 0.507 23 V N -1.667 118.197 119.914 -0.084 0.000 2.532 23 V HA 0.830 4.946 4.120 -0.006 0.000 0.295 23 V C 0.691 176.712 176.094 -0.122 0.000 1.041 23 V CA 0.006 62.252 62.300 -0.091 0.000 0.926 23 V CB 1.665 33.440 31.823 -0.080 0.000 0.992 23 V HN 0.404 nan 8.190 nan 0.000 0.457 24 T N 7.737 122.195 114.554 -0.160 0.000 2.793 24 T HA 0.213 4.559 4.350 -0.006 0.000 0.289 24 T C -2.432 172.134 174.700 -0.224 0.000 0.956 24 T CA 0.155 62.090 62.100 -0.275 0.000 1.177 24 T CB 0.222 68.856 68.868 -0.390 0.000 0.897 24 T HN 0.781 nan 8.240 nan 0.000 0.533 25 P HA 0.280 nan 4.420 nan 0.000 0.273 25 P C -0.601 176.649 177.300 -0.083 0.000 1.319 25 P CA -0.007 63.029 63.100 -0.106 0.000 0.885 25 P CB 0.213 31.878 31.700 -0.058 0.000 1.015 26 L N 3.064 124.246 121.223 -0.068 0.000 2.319 26 L HA 0.457 4.793 4.340 -0.006 0.000 0.267 26 L C 1.815 178.671 176.870 -0.023 0.000 1.011 26 L CA -1.043 53.782 54.840 -0.025 0.000 0.818 26 L CB 1.858 43.904 42.059 -0.023 0.000 1.316 26 L HN 0.181 nan 8.230 nan 0.000 0.432 27 R N 0.773 121.274 120.500 0.002 0.000 2.127 27 R HA -0.155 4.181 4.340 -0.006 0.000 0.238 27 R C 2.040 178.327 176.300 -0.023 0.000 1.134 27 R CA 1.658 57.757 56.100 -0.001 0.000 0.975 27 R CB -0.280 30.040 30.300 0.033 0.000 0.865 27 R HN 0.837 nan 8.270 nan 0.000 0.447 28 A N 0.792 123.603 122.820 -0.016 0.000 1.940 28 A HA -0.198 4.118 4.320 -0.006 0.000 0.219 28 A C 2.056 179.615 177.584 -0.041 0.000 1.176 28 A CA 1.389 53.413 52.037 -0.022 0.000 0.631 28 A CB -0.314 18.678 19.000 -0.014 0.000 0.814 28 A HN 0.070 nan 8.150 nan 0.000 0.446 29 R N 0.048 120.516 120.500 -0.053 0.000 2.073 29 R HA 0.013 4.349 4.340 -0.006 0.000 0.234 29 R C 1.865 178.109 176.300 -0.093 0.000 1.134 29 R CA 1.556 57.615 56.100 -0.068 0.000 0.952 29 R CB -0.766 29.490 30.300 -0.073 0.000 0.850 29 R HN 0.644 nan 8.270 nan 0.000 0.433 30 I N -0.113 120.381 120.570 -0.127 0.000 2.226 30 I HA -0.268 3.898 4.170 -0.006 0.000 0.245 30 I C 2.274 178.282 176.117 -0.182 0.000 1.100 30 I CA 1.383 62.551 61.300 -0.220 0.000 1.374 30 I CB -0.501 37.273 38.000 -0.376 0.000 1.057 30 I HN 0.175 nan 8.210 nan 0.000 0.413 31 A N 0.445 123.200 122.820 -0.109 0.000 1.892 31 A HA -0.292 4.024 4.320 -0.006 0.000 0.218 31 A C 2.265 179.822 177.584 -0.046 0.000 1.188 31 A CA 2.114 54.118 52.037 -0.055 0.000 0.631 31 A CB -0.731 18.256 19.000 -0.021 0.000 0.822 31 A HN 0.459 nan 8.150 nan 0.000 0.447 32 E N -0.732 119.439 120.200 -0.048 0.000 2.033 32 E HA -0.215 4.131 4.350 -0.006 0.000 0.199 32 E C 2.384 178.961 176.600 -0.040 0.000 1.011 32 E CA 1.509 57.886 56.400 -0.038 0.000 0.815 32 E CB -0.090 29.585 29.700 -0.042 0.000 0.755 32 E HN 0.536 nan 8.360 nan 0.000 0.451 33 R N -0.329 120.137 120.500 -0.057 0.000 2.153 33 R HA 0.003 4.339 4.340 -0.006 0.000 0.218 33 R C 2.079 178.358 176.300 -0.036 0.000 1.072 33 R CA 0.668 56.739 56.100 -0.048 0.000 0.990 33 R CB 0.056 30.319 30.300 -0.062 0.000 0.889 33 R HN 0.262 nan 8.270 nan 0.000 0.452 34 L N 0.277 121.468 121.223 -0.054 0.000 2.640 34 L HA 0.146 4.482 4.340 -0.006 0.000 0.230 34 L C -0.187 176.682 176.870 -0.001 0.000 1.123 34 L CA -0.228 54.598 54.840 -0.024 0.000 0.900 34 L CB -0.110 41.922 42.059 -0.046 0.000 1.146 34 L HN 0.076 nan 8.230 nan 0.000 0.484 35 D N 1.821 122.215 120.400 -0.009 0.000 2.812 35 D HA -0.193 4.443 4.640 -0.006 0.000 0.237 35 D C -0.027 176.282 176.300 0.015 0.000 1.162 35 D CA 0.864 54.865 54.000 0.003 0.000 0.740 35 D CB -0.367 40.439 40.800 0.010 0.000 1.000 35 D HN 0.451 nan 8.370 nan 0.000 0.416 36 Q N -0.530 119.280 119.800 0.016 0.000 2.552 36 Q HA 0.631 4.968 4.340 -0.006 0.000 0.289 36 Q C 0.082 176.099 176.000 0.030 0.000 1.097 36 Q CA -0.834 54.991 55.803 0.036 0.000 0.812 36 Q CB 1.625 30.408 28.738 0.074 0.000 1.460 36 Q HN 0.322 nan 8.270 nan 0.000 0.452 37 S N -0.974 114.748 115.700 0.037 0.000 2.601 37 S HA 0.318 4.784 4.470 -0.006 0.000 0.271 37 S C 1.097 175.718 174.600 0.036 0.000 1.305 37 S CA -0.208 58.010 58.200 0.030 0.000 1.022 37 S CB 1.121 64.337 63.200 0.026 0.000 0.940 37 S HN 0.844 nan 8.310 nan 0.000 0.525 38 G N 1.998 110.814 108.800 0.027 0.000 2.553 38 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.218 38 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.218 38 G C -0.996 173.928 174.900 0.040 0.000 1.195 38 G CA 1.082 46.200 45.100 0.030 0.000 0.779 38 G HN 0.666 nan 8.290 nan 0.000 0.577 39 P HA -0.107 nan 4.420 nan 0.000 0.216 39 P C 2.153 179.478 177.300 0.042 0.000 1.157 39 P CA 2.224 65.343 63.100 0.032 0.000 0.880 39 P CB -0.391 31.323 31.700 0.023 0.000 0.791 40 T N -0.255 114.329 114.554 0.050 0.000 2.635 40 T HA -0.180 4.166 4.350 -0.006 0.000 0.267 40 T C 1.813 176.576 174.700 0.105 0.000 1.040 40 T CA 1.874 64.012 62.100 0.063 0.000 1.156 40 T CB -1.311 67.602 68.868 0.074 0.000 0.863 40 T HN 0.041 nan 8.240 nan 0.000 0.430 41 V N 0.705 120.712 119.914 0.156 0.000 2.515 41 V HA -0.105 4.011 4.120 -0.006 0.000 0.250 41 V C 2.354 178.562 176.094 0.189 0.000 1.058 41 V CA 2.206 64.669 62.300 0.272 0.000 1.064 41 V CB -0.766 31.179 31.823 0.203 0.000 0.675 41 V HN 0.409 nan 8.190 nan 0.000 0.461 42 S N -0.320 115.442 115.700 0.104 0.000 2.368 42 S HA -0.188 4.278 4.470 -0.006 0.000 0.225 42 S C 1.989 176.620 174.600 0.052 0.000 1.030 42 S CA 1.788 60.031 58.200 0.071 0.000 0.999 42 S CB -0.339 62.889 63.200 0.047 0.000 0.844 42 S HN 0.701 nan 8.310 nan 0.000 0.459 43 Q N 0.447 120.269 119.800 0.036 0.000 2.079 43 Q HA -0.039 4.297 4.340 -0.006 0.000 0.200 43 Q C 2.376 178.364 176.000 -0.022 0.000 0.974 43 Q CA 1.364 57.171 55.803 0.006 0.000 0.840 43 Q CB -0.996 27.741 28.738 -0.002 0.000 0.898 43 Q HN 0.483 nan 8.270 nan 0.000 0.430 44 T N 0.966 115.493 114.554 -0.044 0.000 2.777 44 T HA -0.081 4.265 4.350 -0.006 0.000 0.266 44 T C 2.081 176.708 174.700 -0.122 0.000 1.040 44 T CA 1.127 63.120 62.100 -0.180 0.000 1.141 44 T CB -0.219 68.364 68.868 -0.475 0.000 0.868 44 T HN 0.020 nan 8.240 nan 0.000 0.444 45 V N 2.398 122.329 119.914 0.028 0.000 2.332 45 V HA -0.206 3.910 4.120 -0.006 0.000 0.248 45 V C 2.739 178.852 176.094 0.032 0.000 1.055 45 V CA 2.172 64.520 62.300 0.080 0.000 1.038 45 V CB -0.904 31.000 31.823 0.134 0.000 0.651 45 V HN 0.617 nan 8.190 nan 0.000 0.450 46 S N -0.056 115.655 115.700 0.017 0.000 2.402 46 S HA -0.153 4.313 4.470 -0.006 0.000 0.229 46 S C 1.983 176.579 174.600 -0.006 0.000 1.021 46 S CA 0.880 59.086 58.200 0.009 0.000 0.974 46 S CB -0.425 62.781 63.200 0.009 0.000 0.800 46 S HN 0.553 nan 8.310 nan 0.000 0.484 47 R N 0.819 121.303 120.500 -0.026 0.000 2.096 47 R HA 0.073 4.409 4.340 -0.006 0.000 0.235 47 R C 2.354 178.637 176.300 -0.028 0.000 1.127 47 R CA 1.690 57.769 56.100 -0.035 0.000 0.968 47 R CB -0.458 29.805 30.300 -0.062 0.000 0.861 47 R HN 0.487 nan 8.270 nan 0.000 0.440 48 M N -0.273 119.311 119.600 -0.027 0.000 2.193 48 M HA -0.091 4.385 4.480 -0.006 0.000 0.265 48 M C 2.219 178.525 176.300 0.010 0.000 1.071 48 M CA 1.326 56.621 55.300 -0.010 0.000 1.140 48 M CB -0.188 32.413 32.600 0.003 0.000 1.369 48 M HN 0.121 nan 8.290 nan 0.000 0.423 49 E N 1.101 121.311 120.200 0.016 0.000 2.038 49 E HA -0.262 4.084 4.350 -0.006 0.000 0.195 49 E C 2.157 178.764 176.600 0.011 0.000 1.000 49 E CA 1.456 57.867 56.400 0.019 0.000 0.803 49 E CB -0.059 29.655 29.700 0.023 0.000 0.750 49 E HN 0.312 nan 8.360 nan 0.000 0.448 50 R N 0.327 120.829 120.500 0.004 0.000 2.113 50 R HA -0.186 4.150 4.340 -0.006 0.000 0.244 50 R C 0.858 177.158 176.300 -0.000 0.000 1.142 50 R CA 2.101 58.201 56.100 0.000 0.000 0.953 50 R CB -0.221 30.075 30.300 -0.006 0.000 0.860 50 R HN 0.212 nan 8.270 nan 0.000 0.438 51 D N -0.960 119.439 120.400 -0.002 0.000 2.324 51 D HA 0.106 4.743 4.640 -0.006 0.000 0.235 51 D C 0.666 176.969 176.300 0.005 0.000 1.095 51 D CA 0.939 54.938 54.000 -0.002 0.000 0.871 51 D CB 0.321 41.117 40.800 -0.007 0.000 0.906 51 D HN 0.558 nan 8.370 nan 0.000 0.522 52 G N 0.970 109.776 108.800 0.009 0.000 2.221 52 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.265 52 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.265 52 G C 0.906 175.818 174.900 0.019 0.000 1.041 52 G CA 0.324 45.433 45.100 0.014 0.000 0.807 52 G HN 0.427 nan 8.290 nan 0.000 0.502 53 L N -1.612 119.624 121.223 0.022 0.000 2.298 53 L HA 0.405 4.741 4.340 -0.006 0.000 0.209 53 L C 1.180 178.075 176.870 0.042 0.000 1.084 53 L CA 0.933 55.791 54.840 0.030 0.000 0.816 53 L CB -0.102 41.975 42.059 0.029 0.000 0.967 53 L HN 0.477 nan 8.230 nan 0.000 0.460 54 L N -2.942 118.306 121.223 0.043 0.000 2.600 54 L HA 0.582 4.918 4.340 -0.006 0.000 0.257 54 L C -1.040 175.855 176.870 0.043 0.000 1.048 54 L CA -1.139 53.731 54.840 0.051 0.000 0.869 54 L CB 1.621 43.721 42.059 0.068 0.000 1.482 54 L HN -0.081 nan 8.230 nan 0.000 0.408 55 R N 0.207 120.734 120.500 0.045 0.000 2.637 55 R HA 0.842 5.178 4.340 -0.006 0.000 0.291 55 R C -1.376 174.951 176.300 0.046 0.000 0.963 55 R CA -1.042 55.081 56.100 0.038 0.000 0.901 55 R CB 2.231 32.550 30.300 0.032 0.000 1.160 55 R HN 0.421 nan 8.270 nan 0.000 0.457 56 V N 2.468 122.406 119.914 0.040 0.000 2.334 56 V HA 0.332 4.449 4.120 -0.006 0.000 0.267 56 V C 0.662 176.773 176.094 0.029 0.000 1.040 56 V CA -0.630 61.696 62.300 0.044 0.000 0.866 56 V CB 0.807 32.655 31.823 0.041 0.000 1.019 56 V HN 0.952 nan 8.190 nan 0.000 0.468 57 A N 4.102 126.939 122.820 0.029 0.000 2.386 57 A HA 0.547 4.863 4.320 -0.006 0.000 0.246 57 A C 1.742 179.309 177.584 -0.029 0.000 1.089 57 A CA 0.379 52.412 52.037 -0.006 0.000 0.790 57 A CB 0.094 19.079 19.000 -0.026 0.000 1.042 57 A HN 1.043 nan 8.150 nan 0.000 0.497 58 G N 0.344 109.118 108.800 -0.043 0.000 2.503 58 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.221 58 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.221 58 G C 0.613 175.474 174.900 -0.065 0.000 1.131 58 G CA 1.510 46.583 45.100 -0.045 0.000 0.756 58 G HN 0.902 nan 8.290 nan 0.000 0.572 59 D N -1.258 119.063 120.400 -0.132 0.000 2.328 59 D HA 0.132 4.769 4.640 -0.006 0.000 0.226 59 D C 1.370 177.615 176.300 -0.092 0.000 1.066 59 D CA -0.293 53.602 54.000 -0.175 0.000 0.861 59 D CB -0.080 40.502 40.800 -0.363 0.000 0.912 59 D HN 0.423 nan 8.370 nan 0.000 0.521 60 R N -1.337 119.152 120.500 -0.019 0.000 3.728 60 R HA -0.171 4.165 4.340 -0.006 0.000 0.478 60 R C -0.400 176.002 176.300 0.171 0.000 0.932 60 R CA 0.673 56.816 56.100 0.072 0.000 1.317 60 R CB -2.523 27.823 30.300 0.075 0.000 1.987 60 R HN 0.521 nan 8.270 nan 0.000 0.509 61 H N 1.572 120.646 119.070 0.006 0.000 2.964 61 H HA 0.161 4.713 4.556 -0.007 0.000 0.328 61 H C 0.574 175.909 175.328 0.012 0.000 1.030 61 H CA -0.268 55.783 56.048 0.006 0.000 1.445 61 H CB 0.508 30.271 29.762 0.002 0.000 1.449 61 H HN 0.030 nan 8.280 nan 0.000 0.581 62 L N 3.268 124.564 121.223 0.122 0.000 2.380 62 L HA 0.181 4.517 4.340 -0.006 0.000 0.273 62 L C 0.476 177.393 176.870 0.080 0.000 1.138 62 L CA 0.351 55.242 54.840 0.084 0.000 0.832 62 L CB 0.505 42.602 42.059 0.062 0.000 1.124 62 L HN 0.649 nan 8.230 nan 0.000 0.454 63 E N 3.483 123.727 120.200 0.073 0.000 2.241 63 E HA 0.387 4.733 4.350 -0.006 0.000 0.263 63 E C -1.206 175.432 176.600 0.062 0.000 0.882 63 E CA -0.708 55.731 56.400 0.066 0.000 0.769 63 E CB 1.697 31.434 29.700 0.062 0.000 1.185 63 E HN 0.482 nan 8.360 nan 0.000 0.415 64 L N 3.597 124.860 121.223 0.067 0.000 2.416 64 L HA 0.196 4.533 4.340 -0.006 0.000 0.272 64 L C 1.059 177.963 176.870 0.056 0.000 1.161 64 L CA -0.214 54.667 54.840 0.069 0.000 0.845 64 L CB 0.551 42.663 42.059 0.089 0.000 1.119 64 L HN 0.651 nan 8.230 nan 0.000 0.464 65 T N -1.601 112.981 114.554 0.048 0.000 2.754 65 T HA 0.058 4.404 4.350 -0.006 0.000 0.286 65 T C 0.910 175.633 174.700 0.039 0.000 0.997 65 T CA -0.648 61.475 62.100 0.039 0.000 0.982 65 T CB 1.249 70.136 68.868 0.031 0.000 1.027 65 T HN 0.551 nan 8.240 nan 0.000 0.529 66 E N -0.032 120.188 120.200 0.033 0.000 2.204 66 E HA -0.083 4.263 4.350 -0.006 0.000 0.195 66 E C 2.019 178.635 176.600 0.028 0.000 0.990 66 E CA 1.229 57.648 56.400 0.032 0.000 0.821 66 E CB -0.173 29.543 29.700 0.026 0.000 0.750 66 E HN 0.754 nan 8.360 nan 0.000 0.477 67 K N -1.086 119.328 120.400 0.024 0.000 2.076 67 K HA -0.033 4.283 4.320 -0.006 0.000 0.204 67 K C 2.060 178.673 176.600 0.023 0.000 1.051 67 K CA 1.125 57.424 56.287 0.020 0.000 0.949 67 K CB -0.298 32.212 32.500 0.017 0.000 0.726 67 K HN 0.208 nan 8.250 nan 0.000 0.443 68 G N 1.208 110.026 108.800 0.031 0.000 2.418 68 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.217 68 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.217 68 G C 1.563 176.487 174.900 0.041 0.000 1.158 68 G CA 0.747 45.871 45.100 0.039 0.000 0.771 68 G HN 0.307 nan 8.290 nan 0.000 0.545 69 R N 0.554 121.084 120.500 0.049 0.000 2.073 69 R HA 0.042 4.378 4.340 -0.006 0.000 0.234 69 R C 2.820 179.128 176.300 0.013 0.000 1.134 69 R CA 1.567 57.703 56.100 0.060 0.000 0.952 69 R CB -0.429 29.919 30.300 0.080 0.000 0.850 69 R HN 0.257 nan 8.270 nan 0.000 0.433 70 A N 0.990 123.816 122.820 0.010 0.000 1.972 70 A HA -0.141 4.175 4.320 -0.006 0.000 0.219 70 A C 2.159 179.726 177.584 -0.028 0.000 1.169 70 A CA 1.150 53.183 52.037 -0.007 0.000 0.635 70 A CB -0.528 18.474 19.000 0.003 0.000 0.810 70 A HN 0.448 nan 8.150 nan 0.000 0.446 71 L N -1.138 120.075 121.223 -0.018 0.000 2.131 71 L HA -0.071 4.265 4.340 -0.006 0.000 0.206 71 L C 2.888 179.726 176.870 -0.053 0.000 1.087 71 L CA 1.159 55.987 54.840 -0.020 0.000 0.767 71 L CB -0.445 41.617 42.059 0.005 0.000 0.917 71 L HN 0.437 nan 8.230 nan 0.000 0.441 72 A N 0.280 123.055 122.820 -0.074 0.000 1.902 72 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 72 A C 2.083 179.433 177.584 -0.389 0.000 1.181 72 A CA 1.473 53.413 52.037 -0.162 0.000 0.623 72 A CB -0.610 18.335 19.000 -0.093 0.000 0.818 72 A HN 0.418 nan 8.150 nan 0.000 0.443 73 I N -0.207 120.133 120.570 -0.384 0.000 2.163 73 I HA -0.309 3.858 4.170 -0.006 0.000 0.243 73 I C 2.943 178.924 176.117 -0.227 0.000 1.085 73 I CA 1.184 62.241 61.300 -0.406 0.000 1.347 73 I CB -0.237 37.651 38.000 -0.186 0.000 1.044 73 I HN 0.359 nan 8.210 nan 0.000 0.408 74 A N -0.019 122.721 122.820 -0.133 0.000 1.972 74 A HA -0.125 4.191 4.320 -0.006 0.000 0.219 74 A C 2.347 179.891 177.584 -0.067 0.000 1.169 74 A CA 1.630 53.623 52.037 -0.073 0.000 0.635 74 A CB -0.742 18.233 19.000 -0.041 0.000 0.810 74 A HN 0.279 nan 8.150 nan 0.000 0.446 75 V N -0.955 118.906 119.914 -0.088 0.000 2.407 75 V HA -0.200 3.916 4.120 -0.006 0.000 0.245 75 V C 2.479 178.532 176.094 -0.068 0.000 1.041 75 V CA 1.988 64.242 62.300 -0.077 0.000 1.040 75 V CB -0.625 31.159 31.823 -0.065 0.000 0.671 75 V HN 0.610 nan 8.190 nan 0.000 0.455 76 M N 0.535 120.061 119.600 -0.123 0.000 2.086 76 M HA -0.143 4.333 4.480 -0.006 0.000 0.261 76 M C 2.231 178.547 176.300 0.027 0.000 1.067 76 M CA 1.858 57.121 55.300 -0.061 0.000 1.116 76 M CB -0.729 31.761 32.600 -0.183 0.000 1.348 76 M HN 0.165 nan 8.290 nan 0.000 0.407 77 R N -0.165 120.322 120.500 -0.021 0.000 2.091 77 R HA -0.192 4.144 4.340 -0.006 0.000 0.238 77 R C 2.048 178.368 176.300 0.033 0.000 1.136 77 R CA 1.968 58.076 56.100 0.014 0.000 0.959 77 R CB -0.156 30.139 30.300 -0.007 0.000 0.856 77 R HN 0.409 nan 8.270 nan 0.000 0.437 78 K N -1.296 119.118 120.400 0.023 0.000 2.057 78 K HA -0.200 4.117 4.320 -0.006 0.000 0.206 78 K C 2.083 178.713 176.600 0.051 0.000 1.050 78 K CA 1.668 57.974 56.287 0.031 0.000 0.935 78 K CB -0.339 32.167 32.500 0.010 0.000 0.715 78 K HN 0.325 nan 8.250 nan 0.000 0.439 79 H N 1.079 120.126 119.070 -0.039 0.000 2.319 79 H HA -0.039 4.513 4.556 -0.007 0.000 0.299 79 H C 1.872 177.204 175.328 0.006 0.000 1.092 79 H CA 1.802 57.827 56.048 -0.040 0.000 1.302 79 H CB 0.267 29.997 29.762 -0.054 0.000 1.373 79 H HN 0.024 nan 8.280 nan 0.000 0.497 80 R N -0.533 120.013 120.500 0.077 0.000 2.127 80 R HA 0.064 4.401 4.340 -0.006 0.000 0.217 80 R C 2.417 178.730 176.300 0.023 0.000 1.074 80 R CA 0.821 56.957 56.100 0.061 0.000 0.991 80 R CB 0.069 30.456 30.300 0.145 0.000 0.895 80 R HN 0.320 nan 8.270 nan 0.000 0.450 81 L N 0.189 121.426 121.223 0.023 0.000 2.201 81 L HA -0.107 4.229 4.340 -0.006 0.000 0.212 81 L C 2.483 179.351 176.870 -0.002 0.000 1.105 81 L CA 0.960 55.810 54.840 0.017 0.000 0.775 81 L CB -0.375 41.700 42.059 0.027 0.000 0.913 81 L HN 0.241 nan 8.230 nan 0.000 0.440 82 A N -0.150 122.654 122.820 -0.026 0.000 1.872 82 A HA -0.176 4.141 4.320 -0.006 0.000 0.214 82 A C 2.132 179.620 177.584 -0.161 0.000 1.187 82 A CA 1.199 53.206 52.037 -0.050 0.000 0.614 82 A CB -0.332 18.643 19.000 -0.041 0.000 0.826 82 A HN 0.368 nan 8.150 nan 0.000 0.442 83 E N -0.380 119.708 120.200 -0.187 0.000 2.049 83 E HA -0.224 4.122 4.350 -0.006 0.000 0.198 83 E C 2.360 178.886 176.600 -0.123 0.000 1.007 83 E CA 1.191 57.506 56.400 -0.141 0.000 0.809 83 E CB -0.206 29.500 29.700 0.009 0.000 0.749 83 E HN 0.355 nan 8.360 nan 0.000 0.450 84 R N 0.402 120.862 120.500 -0.066 0.000 2.115 84 R HA -0.213 4.123 4.340 -0.006 0.000 0.239 84 R C 2.563 178.804 176.300 -0.098 0.000 1.133 84 R CA 1.258 57.318 56.100 -0.068 0.000 0.935 84 R CB -0.948 29.339 30.300 -0.021 0.000 0.853 84 R HN 0.206 nan 8.270 nan 0.000 0.433 85 L N 1.236 122.414 121.223 -0.075 0.000 2.079 85 L HA -0.151 4.185 4.340 -0.006 0.000 0.210 85 L C 2.210 179.009 176.870 -0.119 0.000 1.081 85 L CA 1.548 56.351 54.840 -0.061 0.000 0.752 85 L CB -0.302 41.758 42.059 0.002 0.000 0.896 85 L HN 0.138 nan 8.230 nan 0.000 0.433 86 L N -2.195 118.908 121.223 -0.200 0.000 2.156 86 L HA -0.123 4.213 4.340 -0.006 0.000 0.208 86 L C 2.223 178.918 176.870 -0.291 0.000 1.095 86 L CA 0.537 55.213 54.840 -0.273 0.000 0.770 86 L CB -0.303 41.530 42.059 -0.376 0.000 0.914 86 L HN 0.111 nan 8.230 nan 0.000 0.439 87 V N -0.652 119.060 119.914 -0.336 0.000 2.374 87 V HA -0.162 3.954 4.120 -0.006 0.000 0.241 87 V C 1.883 177.815 176.094 -0.269 0.000 1.034 87 V CA 1.554 63.591 62.300 -0.439 0.000 1.037 87 V CB -0.261 31.179 31.823 -0.638 0.000 0.682 87 V HN 0.335 nan 8.190 nan 0.000 0.463 88 D N -0.132 120.156 120.400 -0.186 0.000 2.149 88 D HA -0.086 4.550 4.640 -0.006 0.000 0.201 88 D C 1.920 178.169 176.300 -0.085 0.000 0.972 88 D CA 1.167 55.100 54.000 -0.112 0.000 0.835 88 D CB 0.019 40.773 40.800 -0.075 0.000 0.966 88 D HN 0.326 nan 8.370 nan 0.000 0.476 89 V N -0.019 119.845 119.914 -0.083 0.000 2.627 89 V HA 0.079 4.196 4.120 -0.006 0.000 0.239 89 V C 2.256 178.316 176.094 -0.056 0.000 1.077 89 V CA 0.300 62.568 62.300 -0.053 0.000 1.103 89 V CB 0.030 31.836 31.823 -0.028 0.000 0.802 89 V HN 0.037 nan 8.190 nan 0.000 0.482 90 I N 0.866 121.392 120.570 -0.073 0.000 2.333 90 I HA 0.176 4.342 4.170 -0.006 0.000 0.246 90 I C 1.663 177.725 176.117 -0.090 0.000 1.106 90 I CA 1.357 62.618 61.300 -0.065 0.000 1.411 90 I CB -0.318 37.644 38.000 -0.063 0.000 1.082 90 I HN 0.536 nan 8.210 nan 0.000 0.420 91 G N 1.995 110.710 108.800 -0.142 0.000 2.204 91 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.244 91 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.244 91 G C -0.182 174.622 174.900 -0.161 0.000 1.062 91 G CA -0.327 44.680 45.100 -0.155 0.000 0.798 91 G HN 0.190 nan 8.290 nan 0.000 0.496 92 L N 1.081 122.182 121.223 -0.203 0.000 2.367 92 L HA 0.604 4.940 4.340 -0.006 0.000 0.275 92 L C -1.423 175.324 176.870 -0.204 0.000 1.129 92 L CA -1.650 53.084 54.840 -0.176 0.000 0.839 92 L CB 0.297 42.238 42.059 -0.196 0.000 1.133 92 L HN 0.012 nan 8.230 nan 0.000 0.453 93 P HA -0.121 nan 4.420 nan 0.000 0.264 93 P C -0.109 177.176 177.300 -0.026 0.000 1.173 93 P CA 0.543 63.616 63.100 -0.045 0.000 0.761 93 P CB 0.241 31.953 31.700 0.020 0.000 0.794 94 W N 2.338 123.634 121.300 -0.006 0.000 2.321 94 W HA -0.220 4.437 4.660 -0.006 0.000 0.306 94 W C 2.245 178.820 176.519 0.095 0.000 1.217 94 W CA 1.535 58.892 57.345 0.021 0.000 1.257 94 W CB -0.476 28.980 29.460 -0.006 0.000 1.145 94 W HN 0.474 nan 8.180 nan 0.000 0.509 95 E N 0.448 120.830 120.200 0.303 0.000 2.409 95 E HA -0.183 4.163 4.350 -0.006 0.000 0.198 95 E C 0.998 177.695 176.600 0.161 0.000 1.024 95 E CA 1.409 57.938 56.400 0.216 0.000 0.861 95 E CB -0.422 29.365 29.700 0.144 0.000 0.788 95 E HN 0.457 nan 8.360 nan 0.000 0.521 96 E N 0.282 120.554 120.200 0.120 0.000 2.511 96 E HA 0.006 4.352 4.350 -0.006 0.000 0.209 96 E C 1.981 178.588 176.600 0.012 0.000 0.986 96 E CA 0.431 56.864 56.400 0.054 0.000 0.974 96 E CB 0.942 30.648 29.700 0.010 0.000 1.030 96 E HN 0.213 nan 8.360 nan 0.000 0.490 97 V N -0.892 119.044 119.914 0.037 0.000 2.548 97 V HA -0.199 3.917 4.120 -0.006 0.000 0.249 97 V C 2.162 178.236 176.094 -0.033 0.000 1.055 97 V CA 2.045 64.310 62.300 -0.058 0.000 1.065 97 V CB -0.451 31.312 31.823 -0.099 0.000 0.681 97 V HN 0.251 nan 8.190 nan 0.000 0.462 98 H N 1.388 120.470 119.070 0.020 0.000 2.353 98 H HA 0.064 4.616 4.556 -0.006 0.000 0.300 98 H C 2.202 177.545 175.328 0.026 0.000 1.090 98 H CA 2.148 58.194 56.048 -0.005 0.000 1.327 98 H CB -0.336 29.408 29.762 -0.030 0.000 1.383 98 H HN 0.514 nan 8.280 nan 0.000 0.508 99 A N 0.215 123.033 122.820 -0.004 0.000 1.933 99 A HA -0.184 4.132 4.320 -0.006 0.000 0.218 99 A C 2.313 179.841 177.584 -0.093 0.000 1.175 99 A CA 1.874 53.891 52.037 -0.033 0.000 0.628 99 A CB -0.513 18.506 19.000 0.032 0.000 0.814 99 A HN 0.577 nan 8.150 nan 0.000 0.444 100 E N -0.019 120.076 120.200 -0.176 0.000 2.072 100 E HA 0.023 4.369 4.350 -0.006 0.000 0.190 100 E C 1.933 178.251 176.600 -0.470 0.000 0.982 100 E CA 1.328 57.529 56.400 -0.332 0.000 0.803 100 E CB -0.363 29.024 29.700 -0.520 0.000 0.755 100 E HN 0.461 nan 8.360 nan 0.000 0.453 101 A N -0.276 122.271 122.820 -0.454 0.000 2.119 101 A HA -0.107 4.210 4.320 -0.006 0.000 0.217 101 A C 2.298 179.825 177.584 -0.095 0.000 1.153 101 A CA 1.015 52.814 52.037 -0.396 0.000 0.692 101 A CB -0.928 17.674 19.000 -0.663 0.000 0.799 101 A HN 0.515 nan 8.150 nan 0.000 0.458 102 C N -0.803 118.453 119.300 -0.074 0.000 2.472 102 C HA 0.115 4.572 4.460 -0.006 0.000 0.278 102 C C 2.654 177.748 174.990 0.174 0.000 1.447 102 C CA 0.814 59.846 59.018 0.024 0.000 1.773 102 C CB -1.300 26.370 27.740 -0.116 0.000 1.793 102 C HN 0.625 nan 8.230 nan 0.000 0.544 103 R N -1.826 118.806 120.500 0.220 0.000 2.167 103 R HA 0.066 4.402 4.340 -0.006 0.000 0.201 103 R C 1.860 178.408 176.300 0.414 0.000 1.024 103 R CA 0.745 57.070 56.100 0.374 0.000 1.053 103 R CB -0.374 30.134 30.300 0.346 0.000 0.987 103 R HN 0.450 nan 8.270 nan 0.000 0.493 104 W N 2.755 124.058 121.300 0.004 0.000 2.425 104 W HA -0.079 4.578 4.660 -0.006 0.000 0.277 104 W C 1.886 178.365 176.519 -0.068 0.000 1.231 104 W CA 0.911 58.241 57.345 -0.025 0.000 1.248 104 W CB -0.417 29.013 29.460 -0.050 0.000 1.117 104 W HN 0.265 nan 8.180 nan 0.000 0.568 105 E N -0.961 119.277 120.200 0.063 0.000 2.265 105 E HA -0.215 4.131 4.350 -0.006 0.000 0.196 105 E C 1.168 177.648 176.600 -0.201 0.000 0.996 105 E CA 1.479 57.809 56.400 -0.117 0.000 0.832 105 E CB -0.761 28.803 29.700 -0.226 0.000 0.756 105 E HN 0.368 nan 8.360 nan 0.000 0.491 106 H N 0.336 119.462 119.070 0.093 0.000 2.539 106 H HA 0.129 4.683 4.556 -0.005 0.000 0.269 106 H C 1.703 177.042 175.328 0.018 0.000 0.980 106 H CA 1.051 57.128 56.048 0.049 0.000 1.152 106 H CB 1.217 31.007 29.762 0.047 0.000 1.407 106 H HN 0.318 nan 8.280 nan 0.000 0.564 107 V N -3.702 116.260 119.914 0.079 0.000 3.411 107 V HA 0.284 4.401 4.120 -0.006 0.000 0.287 107 V C 0.665 176.742 176.094 -0.029 0.000 1.543 107 V CA -0.211 62.094 62.300 0.007 0.000 1.028 107 V CB 0.358 32.150 31.823 -0.052 0.000 0.840 107 V HN -0.043 nan 8.190 nan 0.000 0.435 108 M N 3.467 123.061 119.600 -0.010 0.000 2.188 108 M HA 0.393 4.869 4.480 -0.006 0.000 0.354 108 M C 0.707 177.003 176.300 -0.008 0.000 1.342 108 M CA 0.338 55.629 55.300 -0.014 0.000 1.117 108 M CB 1.385 33.999 32.600 0.023 0.000 1.670 108 M HN 0.630 nan 8.290 nan 0.000 0.466 109 S N 2.296 117.986 115.700 -0.016 0.000 2.603 109 S HA 0.162 4.629 4.470 -0.006 0.000 0.268 109 S C 0.707 175.304 174.600 -0.004 0.000 1.317 109 S CA -0.671 57.523 58.200 -0.010 0.000 1.012 109 S CB 0.984 64.175 63.200 -0.016 0.000 0.926 109 S HN 0.763 nan 8.310 nan 0.000 0.539 110 E N 0.618 120.817 120.200 -0.002 0.000 2.204 110 E HA -0.158 4.188 4.350 -0.006 0.000 0.195 110 E C 0.964 177.564 176.600 -0.000 0.000 0.990 110 E CA 1.212 57.612 56.400 0.000 0.000 0.821 110 E CB -0.191 29.509 29.700 -0.000 0.000 0.750 110 E HN 0.662 nan 8.360 nan 0.000 0.477 111 D N 0.333 120.731 120.400 -0.003 0.000 2.123 111 D HA -0.136 4.501 4.640 -0.006 0.000 0.196 111 D C 1.940 178.238 176.300 -0.003 0.000 0.992 111 D CA 0.740 54.737 54.000 -0.004 0.000 0.833 111 D CB -0.165 40.631 40.800 -0.008 0.000 0.954 111 D HN 0.006 nan 8.370 nan 0.000 0.455 112 V N 0.705 120.617 119.914 -0.004 0.000 2.548 112 V HA -0.152 3.965 4.120 -0.006 0.000 0.249 112 V C 2.191 178.291 176.094 0.009 0.000 1.055 112 V CA 1.330 63.630 62.300 0.000 0.000 1.065 112 V CB -0.243 31.577 31.823 -0.005 0.000 0.681 112 V HN 0.193 nan 8.190 nan 0.000 0.462 113 E N -0.166 120.040 120.200 0.010 0.000 2.077 113 E HA -0.219 4.127 4.350 -0.006 0.000 0.193 113 E C 2.456 179.063 176.600 0.012 0.000 0.989 113 E CA 1.124 57.532 56.400 0.014 0.000 0.800 113 E CB -0.122 29.585 29.700 0.012 0.000 0.746 113 E HN 0.524 nan 8.360 nan 0.000 0.452 114 R N 0.259 120.764 120.500 0.008 0.000 2.115 114 R HA -0.015 4.321 4.340 -0.006 0.000 0.230 114 R C 2.307 178.611 176.300 0.008 0.000 1.111 114 R CA 0.595 56.700 56.100 0.008 0.000 0.976 114 R CB 0.011 30.314 30.300 0.005 0.000 0.870 114 R HN -0.013 nan 8.270 nan 0.000 0.445 115 R N 0.757 121.261 120.500 0.007 0.000 2.092 115 R HA -0.021 4.315 4.340 -0.006 0.000 0.231 115 R C 2.225 178.531 176.300 0.010 0.000 1.119 115 R CA 0.974 57.078 56.100 0.007 0.000 0.970 115 R CB -0.560 29.743 30.300 0.005 0.000 0.864 115 R HN 0.284 nan 8.270 nan 0.000 0.440 116 L N 0.283 121.514 121.223 0.013 0.000 2.141 116 L HA -0.118 4.218 4.340 -0.006 0.000 0.209 116 L C 2.353 179.231 176.870 0.013 0.000 1.094 116 L CA 0.752 55.602 54.840 0.016 0.000 0.763 116 L CB -0.373 41.700 42.059 0.023 0.000 0.908 116 L HN -0.066 nan 8.230 nan 0.000 0.437 117 V N -0.039 119.883 119.914 0.013 0.000 2.343 117 V HA -0.292 3.825 4.120 -0.006 0.000 0.247 117 V C 2.458 178.558 176.094 0.010 0.000 1.051 117 V CA 1.740 64.048 62.300 0.013 0.000 1.036 117 V CB -0.447 31.384 31.823 0.013 0.000 0.654 117 V HN 0.404 nan 8.190 nan 0.000 0.451 118 K N -0.257 120.148 120.400 0.009 0.000 1.985 118 K HA -0.122 4.195 4.320 -0.006 0.000 0.210 118 K C 2.024 178.627 176.600 0.006 0.000 1.047 118 K CA 1.522 57.813 56.287 0.007 0.000 0.932 118 K CB -0.454 32.049 32.500 0.006 0.000 0.716 118 K HN 0.279 nan 8.250 nan 0.000 0.439 119 V N 1.515 121.432 119.914 0.006 0.000 2.626 119 V HA -0.141 3.976 4.120 -0.006 0.000 0.252 119 V C 1.548 177.644 176.094 0.003 0.000 1.067 119 V CA 1.315 63.618 62.300 0.004 0.000 1.081 119 V CB -0.319 31.508 31.823 0.005 0.000 0.686 119 V HN 0.273 nan 8.190 nan 0.000 0.468 120 L N 0.317 121.542 121.223 0.004 0.000 2.848 120 L HA 0.314 4.650 4.340 -0.006 0.000 0.240 120 L C 0.409 177.281 176.870 0.004 0.000 1.232 120 L CA -0.133 54.707 54.840 0.001 0.000 1.031 120 L CB -0.618 41.442 42.059 0.001 0.000 1.338 120 L HN 0.359 nan 8.230 nan 0.000 0.509 121 N N 2.831 121.534 118.700 0.004 0.000 2.669 121 N HA -0.228 4.508 4.740 -0.006 0.000 0.266 121 N C -0.551 174.965 175.510 0.009 0.000 1.024 121 N CA 0.651 53.704 53.050 0.006 0.000 0.766 121 N CB -0.795 37.695 38.487 0.005 0.000 0.898 121 N HN 0.527 nan 8.380 nan 0.000 0.548 122 N N -2.575 116.131 118.700 0.010 0.000 2.671 122 N HA -0.129 4.607 4.740 -0.006 0.000 0.261 122 N C -2.322 173.198 175.510 0.017 0.000 1.053 122 N CA 0.583 53.641 53.050 0.013 0.000 0.732 122 N CB -0.646 37.848 38.487 0.012 0.000 0.887 122 N HN 0.446 nan 8.380 nan 0.000 0.546 123 P HA 0.117 nan 4.420 nan 0.000 0.271 123 P C 0.912 178.230 177.300 0.030 0.000 1.216 123 P CA 0.074 63.188 63.100 0.023 0.000 0.776 123 P CB 0.786 32.499 31.700 0.022 0.000 0.881 124 T N -2.525 112.050 114.554 0.035 0.000 2.975 124 T HA 0.168 4.514 4.350 -0.006 0.000 0.257 124 T C 0.619 175.351 174.700 0.054 0.000 1.003 124 T CA 0.213 62.338 62.100 0.041 0.000 0.932 124 T CB -0.276 68.614 68.868 0.036 0.000 1.087 124 T HN 0.607 nan 8.240 nan 0.000 0.512 125 T N 0.341 114.931 114.554 0.059 0.000 2.903 125 T HA 0.657 5.003 4.350 -0.006 0.000 0.299 125 T C -0.206 174.551 174.700 0.095 0.000 1.093 125 T CA -0.339 61.809 62.100 0.081 0.000 1.002 125 T CB 1.888 70.803 68.868 0.078 0.000 1.127 125 T HN 0.326 nan 8.240 nan 0.000 0.488 126 S N 1.621 117.405 115.700 0.141 0.000 2.593 126 S HA 0.355 4.821 4.470 -0.006 0.000 0.269 126 S C -1.493 173.218 174.600 0.185 0.000 1.334 126 S CA -1.036 57.276 58.200 0.187 0.000 1.015 126 S CB 0.311 63.689 63.200 0.297 0.000 0.912 126 S HN 0.684 nan 8.310 nan 0.000 0.541 127 P HA -0.024 nan 4.420 nan 0.000 0.234 127 P C 0.228 177.536 177.300 0.014 0.000 1.162 127 P CA 0.941 64.072 63.100 0.051 0.000 0.759 127 P CB -0.294 31.325 31.700 -0.136 0.000 0.813 128 F N -1.072 119.012 119.950 0.223 0.000 2.695 128 F HA 0.403 4.927 4.527 -0.006 0.000 0.303 128 F C 1.943 177.789 175.800 0.076 0.000 1.091 128 F CA 0.617 58.707 58.000 0.150 0.000 1.300 128 F CB -0.203 38.885 39.000 0.146 0.000 1.071 128 F HN 0.045 nan 8.300 nan 0.000 0.578 129 G N 0.217 109.148 108.800 0.219 0.000 2.213 129 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.236 129 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.236 129 G C -0.039 174.939 174.900 0.129 0.000 0.991 129 G CA -0.299 44.881 45.100 0.134 0.000 0.629 129 G HN 0.376 nan 8.290 nan 0.000 0.517 130 N N 3.012 121.813 118.700 0.167 0.000 2.520 130 N HA 0.501 5.237 4.740 -0.006 0.000 0.273 130 N C -2.289 173.296 175.510 0.125 0.000 1.155 130 N CA -0.924 52.205 53.050 0.132 0.000 0.967 130 N CB 1.077 39.646 38.487 0.137 0.000 1.092 130 N HN 0.224 nan 8.380 nan 0.000 0.457 131 P HA 0.098 nan 4.420 nan 0.000 0.271 131 P C -0.394 176.972 177.300 0.109 0.000 1.216 131 P CA 0.023 63.179 63.100 0.093 0.000 0.776 131 P CB 0.677 32.423 31.700 0.077 0.000 0.881 132 I N 5.131 125.757 120.570 0.094 0.000 2.396 132 I HA 0.204 4.370 4.170 -0.006 0.000 0.289 132 I C -1.696 174.469 176.117 0.080 0.000 1.056 132 I CA -1.969 59.384 61.300 0.089 0.000 1.365 132 I CB 0.582 38.624 38.000 0.069 0.000 1.407 132 I HN 0.211 nan 8.210 nan 0.000 0.509 133 P HA 0.282 nan 4.420 nan 0.000 0.280 133 P C 0.538 177.857 177.300 0.032 0.000 1.272 133 P CA -0.244 62.903 63.100 0.078 0.000 0.819 133 P CB 1.107 32.881 31.700 0.123 0.000 1.122 134 G N 0.000 108.818 108.800 0.029 0.000 2.179 134 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.257 134 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.257 134 G C 0.697 175.606 174.900 0.014 0.000 1.010 134 G CA 0.414 45.521 45.100 0.012 0.000 0.736 134 G HN 0.473 nan 8.290 nan 0.000 0.513 135 L N -0.650 120.587 121.223 0.023 0.000 2.141 135 L HA -0.060 4.276 4.340 -0.006 0.000 0.209 135 L C 2.915 179.795 176.870 0.017 0.000 1.094 135 L CA 1.285 56.138 54.840 0.020 0.000 0.763 135 L CB -0.437 41.637 42.059 0.025 0.000 0.908 135 L HN 0.290 nan 8.230 nan 0.000 0.437 136 V N -0.119 119.807 119.914 0.019 0.000 2.261 136 V HA -0.271 3.845 4.120 -0.006 0.000 0.246 136 V C 2.372 178.474 176.094 0.013 0.000 1.047 136 V CA 1.854 64.164 62.300 0.016 0.000 1.015 136 V CB -0.473 31.361 31.823 0.019 0.000 0.642 136 V HN 0.386 nan 8.190 nan 0.000 0.446 137 E N 0.277 120.484 120.200 0.012 0.000 2.058 137 E HA -0.229 4.117 4.350 -0.006 0.000 0.194 137 E C 2.143 178.747 176.600 0.006 0.000 0.997 137 E CA 1.200 57.605 56.400 0.008 0.000 0.801 137 E CB -0.529 29.174 29.700 0.006 0.000 0.746 137 E HN 0.423 nan 8.360 nan 0.000 0.450 138 L N -0.289 120.938 121.223 0.006 0.000 2.103 138 L HA -0.200 4.137 4.340 -0.006 0.000 0.215 138 L C 0.598 177.472 176.870 0.006 0.000 1.080 138 L CA 1.566 56.409 54.840 0.005 0.000 0.764 138 L CB -0.557 41.506 42.059 0.007 0.000 0.890 138 L HN 0.473 nan 8.230 nan 0.000 0.435 139 G N -0.246 108.559 108.800 0.007 0.000 2.963 139 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.262 139 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.262 139 G C -0.698 174.207 174.900 0.008 0.000 1.043 139 G CA -0.033 45.072 45.100 0.007 0.000 1.223 139 G HN 0.181 nan 8.290 nan 0.000 0.574 140 V N 0.000 119.919 119.914 0.009 0.000 2.409 140 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 140 V CA 0.000 62.306 62.300 0.010 0.000 1.235 140 V CB 0.000 31.830 31.823 0.012 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556