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 1u8r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV GXXXXXXXXX DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 0.599 119.290 118.700 -0.015 0.000 4.937 2 N HA 0.070 4.804 4.740 -0.009 0.000 0.165 2 N C -0.499 175.000 175.510 -0.018 0.000 1.017 2 N CA 0.364 53.402 53.050 -0.020 0.000 1.167 2 N CB 1.760 40.226 38.487 -0.035 0.000 1.558 2 N HN 0.391 nan 8.380 nan 0.000 0.908 3 E N 3.014 123.208 120.200 -0.010 0.000 2.035 3 E HA -0.117 4.227 4.350 -0.009 0.000 0.204 3 E C 1.356 177.948 176.600 -0.012 0.000 1.025 3 E CA 2.168 58.567 56.400 -0.003 0.000 0.835 3 E CB -0.189 29.513 29.700 0.004 0.000 0.764 3 E HN 0.692 nan 8.360 nan 0.000 0.457 4 L N -0.940 120.264 121.223 -0.030 0.000 2.376 4 L HA -0.053 4.282 4.340 -0.009 0.000 0.219 4 L C 1.444 178.196 176.870 -0.197 0.000 1.133 4 L CA 0.590 55.386 54.840 -0.074 0.000 0.816 4 L CB -0.011 42.016 42.059 -0.054 0.000 0.933 4 L HN 0.128 nan 8.230 nan 0.000 0.449 5 V N -2.723 117.106 119.914 -0.141 0.000 0.434 5 V HA -0.355 3.759 4.120 -0.009 0.000 0.092 5 V C 0.108 176.080 176.094 -0.203 0.000 2.581 5 V CA 1.952 64.159 62.300 -0.155 0.000 3.733 5 V CB -0.823 30.907 31.823 -0.155 0.000 1.002 5 V HN 0.624 nan 8.190 nan 0.000 1.053 6 D N -0.999 119.189 120.400 -0.354 0.000 2.478 6 D HA 0.469 5.104 4.640 -0.009 0.000 0.240 6 D C 0.739 176.939 176.300 -0.166 0.000 1.364 6 D CA 0.532 54.394 54.000 -0.230 0.000 0.987 6 D CB 1.937 42.621 40.800 -0.194 0.000 1.328 6 D HN 0.206 nan 8.370 nan 0.000 0.584 7 T N 1.602 116.107 114.554 -0.082 0.000 2.607 7 T HA -0.150 4.195 4.350 -0.009 0.000 0.267 7 T C 1.695 176.412 174.700 0.028 0.000 1.049 7 T CA 2.095 64.187 62.100 -0.013 0.000 1.162 7 T CB -0.205 68.614 68.868 -0.082 0.000 0.863 7 T HN 0.461 nan 8.240 nan 0.000 0.424 8 T N 1.882 116.401 114.554 -0.058 0.000 2.597 8 T HA -0.174 4.170 4.350 -0.009 0.000 0.267 8 T C 1.946 176.695 174.700 0.081 0.000 1.053 8 T CA 1.709 63.790 62.100 -0.031 0.000 1.165 8 T CB -0.476 68.366 68.868 -0.043 0.000 0.863 8 T HN 0.509 nan 8.240 nan 0.000 0.427 9 E N 0.162 120.408 120.200 0.076 0.000 2.070 9 E HA -0.147 4.198 4.350 -0.009 0.000 0.197 9 E C 2.310 179.016 176.600 0.177 0.000 1.004 9 E CA 1.166 57.648 56.400 0.136 0.000 0.805 9 E CB -0.143 29.691 29.700 0.224 0.000 0.744 9 E HN 0.283 nan 8.360 nan 0.000 0.451 10 M N -0.538 119.166 119.600 0.174 0.000 2.279 10 M HA -0.159 4.315 4.480 -0.009 0.000 0.264 10 M C 1.835 178.227 176.300 0.154 0.000 1.062 10 M CA 1.431 56.831 55.300 0.165 0.000 1.099 10 M CB -0.755 31.907 32.600 0.103 0.000 1.394 10 M HN 0.183 nan 8.290 nan 0.000 0.426 11 Y N 0.352 120.660 120.300 0.014 0.000 2.184 11 Y HA -0.096 4.449 4.550 -0.009 0.000 0.290 11 Y C 2.350 178.263 175.900 0.022 0.000 1.129 11 Y CA 1.183 59.289 58.100 0.010 0.000 1.144 11 Y CB -0.743 37.717 38.460 0.000 0.000 0.995 11 Y HN 0.099 nan 8.280 nan 0.000 0.513 12 L N -0.597 120.741 121.223 0.191 0.000 1.989 12 L HA -0.290 4.045 4.340 -0.009 0.000 0.211 12 L C 2.646 179.576 176.870 0.101 0.000 1.071 12 L CA 1.628 56.541 54.840 0.122 0.000 0.749 12 L CB -0.529 41.584 42.059 0.090 0.000 0.890 12 L HN 0.116 nan 8.230 nan 0.000 0.431 13 R N -0.589 119.954 120.500 0.071 0.000 2.152 13 R HA -0.129 4.206 4.340 -0.009 0.000 0.232 13 R C 2.179 178.517 176.300 0.063 0.000 1.117 13 R CA 1.712 57.834 56.100 0.036 0.000 0.981 13 R CB -0.157 30.129 30.300 -0.022 0.000 0.870 13 R HN 0.362 nan 8.270 nan 0.000 0.451 14 T N 1.332 115.903 114.554 0.027 0.000 2.821 14 T HA -0.060 4.285 4.350 -0.009 0.000 0.267 14 T C 1.801 176.500 174.700 -0.001 0.000 1.046 14 T CA 0.748 62.836 62.100 -0.020 0.000 1.139 14 T CB 0.008 68.811 68.868 -0.107 0.000 0.871 14 T HN 0.086 nan 8.240 nan 0.000 0.454 15 I N 0.495 121.084 120.570 0.032 0.000 2.127 15 I HA -0.169 3.995 4.170 -0.009 0.000 0.241 15 I C 2.174 178.330 176.117 0.065 0.000 1.075 15 I CA 1.647 62.971 61.300 0.039 0.000 1.334 15 I CB -1.165 36.877 38.000 0.070 0.000 1.040 15 I HN 0.258 nan 8.210 nan 0.000 0.405 16 Y N 2.089 122.376 120.300 -0.021 0.000 2.128 16 Y HA -0.298 4.246 4.550 -0.010 0.000 0.284 16 Y C 2.503 178.382 175.900 -0.035 0.000 1.154 16 Y CA 1.995 60.083 58.100 -0.020 0.000 1.149 16 Y CB -0.285 38.167 38.460 -0.013 0.000 0.976 16 Y HN 0.236 nan 8.280 nan 0.000 0.505 17 D N 0.114 120.622 120.400 0.179 0.000 2.123 17 D HA -0.224 4.411 4.640 -0.009 0.000 0.196 17 D C 2.318 178.586 176.300 -0.053 0.000 0.992 17 D CA 1.725 55.762 54.000 0.062 0.000 0.833 17 D CB -0.356 40.459 40.800 0.024 0.000 0.954 17 D HN 0.405 nan 8.370 nan 0.000 0.455 18 L N 0.958 122.135 121.223 -0.077 0.000 2.083 18 L HA -0.178 4.156 4.340 -0.009 0.000 0.209 18 L C 2.399 179.194 176.870 -0.125 0.000 1.083 18 L CA 1.144 55.909 54.840 -0.124 0.000 0.752 18 L CB -0.370 41.621 42.059 -0.114 0.000 0.899 18 L HN 0.049 nan 8.230 nan 0.000 0.433 19 E N -0.081 120.040 120.200 -0.132 0.000 2.051 19 E HA -0.277 4.068 4.350 -0.009 0.000 0.192 19 E C 2.029 178.528 176.600 -0.169 0.000 0.991 19 E CA 1.146 57.451 56.400 -0.158 0.000 0.799 19 E CB -0.086 29.482 29.700 -0.220 0.000 0.748 19 E HN 0.463 nan 8.360 nan 0.000 0.449 20 E N 0.888 120.963 120.200 -0.208 0.000 2.160 20 E HA -0.217 4.128 4.350 -0.009 0.000 0.195 20 E C 1.567 178.126 176.600 -0.068 0.000 0.991 20 E CA 1.059 57.372 56.400 -0.145 0.000 0.810 20 E CB 0.131 29.770 29.700 -0.101 0.000 0.742 20 E HN 0.256 nan 8.360 nan 0.000 0.466 21 E N -1.329 118.829 120.200 -0.070 0.000 2.435 21 E HA 0.026 4.370 4.350 -0.009 0.000 0.195 21 E C 0.924 177.521 176.600 -0.004 0.000 1.029 21 E CA 0.350 56.728 56.400 -0.036 0.000 0.865 21 E CB 0.392 30.034 29.700 -0.097 0.000 0.833 21 E HN 0.404 nan 8.360 nan 0.000 0.510 22 G N 1.587 110.359 108.800 -0.046 0.000 2.147 22 G HA2 -0.272 3.682 3.960 -0.009 0.000 0.244 22 G HA3 -0.272 3.682 3.960 -0.009 0.000 0.244 22 G C 0.265 175.113 174.900 -0.086 0.000 1.005 22 G CA 0.398 45.485 45.100 -0.022 0.000 0.713 22 G HN 0.329 nan 8.290 nan 0.000 0.515 23 V N -2.524 117.282 119.914 -0.180 0.000 2.732 23 V HA 0.890 5.004 4.120 -0.009 0.000 0.310 23 V C 0.590 176.600 176.094 -0.140 0.000 1.053 23 V CA -0.182 61.973 62.300 -0.241 0.000 0.957 23 V CB 1.731 33.334 31.823 -0.367 0.000 1.018 23 V HN 0.423 nan 8.190 nan 0.000 0.452 24 T N 5.320 119.807 114.554 -0.111 0.000 2.817 24 T HA 0.275 4.620 4.350 -0.009 0.000 0.295 24 T C -2.428 172.250 174.700 -0.036 0.000 0.958 24 T CA -0.176 61.888 62.100 -0.060 0.000 1.157 24 T CB 0.506 69.342 68.868 -0.053 0.000 0.898 24 T HN 0.753 nan 8.240 nan 0.000 0.536 25 P HA 0.206 nan 4.420 nan 0.000 0.259 25 P C -0.491 176.823 177.300 0.024 0.000 1.635 25 P CA 0.070 63.174 63.100 0.008 0.000 1.199 25 P CB -0.085 31.636 31.700 0.034 0.000 1.850 26 L N 2.054 123.275 121.223 -0.005 0.000 2.375 26 L HA 0.384 4.718 4.340 -0.009 0.000 0.268 26 L C 1.931 178.793 176.870 -0.014 0.000 1.058 26 L CA -0.862 53.980 54.840 0.003 0.000 0.803 26 L CB 1.387 43.445 42.059 -0.002 0.000 1.212 26 L HN 0.175 nan 8.230 nan 0.000 0.451 27 R N 1.091 121.591 120.500 -0.001 0.000 2.096 27 R HA -0.135 4.199 4.340 -0.009 0.000 0.235 27 R C 2.035 178.323 176.300 -0.020 0.000 1.127 27 R CA 1.416 57.516 56.100 0.000 0.000 0.968 27 R CB -0.288 30.026 30.300 0.024 0.000 0.861 27 R HN 0.841 nan 8.270 nan 0.000 0.440 28 A N 1.349 124.159 122.820 -0.017 0.000 1.940 28 A HA -0.187 4.127 4.320 -0.009 0.000 0.219 28 A C 1.945 179.503 177.584 -0.044 0.000 1.176 28 A CA 1.223 53.246 52.037 -0.023 0.000 0.631 28 A CB -0.280 18.711 19.000 -0.016 0.000 0.814 28 A HN 0.102 nan 8.150 nan 0.000 0.446 29 R N -0.049 120.415 120.500 -0.060 0.000 2.082 29 R HA -0.097 4.237 4.340 -0.009 0.000 0.234 29 R C 2.057 178.292 176.300 -0.108 0.000 1.136 29 R CA 1.642 57.689 56.100 -0.088 0.000 0.935 29 R CB -1.232 29.005 30.300 -0.106 0.000 0.842 29 R HN 0.667 nan 8.270 nan 0.000 0.430 30 I N 0.969 121.457 120.570 -0.136 0.000 2.145 30 I HA -0.335 3.830 4.170 -0.009 0.000 0.244 30 I C 2.558 178.558 176.117 -0.195 0.000 1.075 30 I CA 1.692 62.855 61.300 -0.228 0.000 1.332 30 I CB -0.629 37.170 38.000 -0.335 0.000 1.033 30 I HN 0.138 nan 8.210 nan 0.000 0.410 31 A N 0.647 123.397 122.820 -0.117 0.000 1.883 31 A HA -0.255 4.060 4.320 -0.009 0.000 0.217 31 A C 2.209 179.762 177.584 -0.051 0.000 1.186 31 A CA 2.033 54.031 52.037 -0.065 0.000 0.624 31 A CB -0.693 18.292 19.000 -0.025 0.000 0.822 31 A HN 0.511 nan 8.150 nan 0.000 0.444 32 E N -0.463 119.709 120.200 -0.046 0.000 2.023 32 E HA -0.217 4.128 4.350 -0.009 0.000 0.196 32 E C 2.329 178.916 176.600 -0.022 0.000 1.003 32 E CA 1.390 57.775 56.400 -0.026 0.000 0.809 32 E CB -0.276 29.410 29.700 -0.022 0.000 0.755 32 E HN 0.546 nan 8.360 nan 0.000 0.449 33 R N 0.383 120.859 120.500 -0.040 0.000 2.120 33 R HA -0.053 4.281 4.340 -0.009 0.000 0.234 33 R C 2.131 178.411 176.300 -0.034 0.000 1.123 33 R CA 0.894 56.982 56.100 -0.021 0.000 0.975 33 R CB -0.153 30.122 30.300 -0.042 0.000 0.866 33 R HN 0.217 nan 8.270 nan 0.000 0.446 34 L N 0.342 121.520 121.223 -0.074 0.000 2.640 34 L HA 0.107 4.442 4.340 -0.009 0.000 0.230 34 L C 0.147 177.001 176.870 -0.026 0.000 1.123 34 L CA -0.160 54.642 54.840 -0.062 0.000 0.900 34 L CB -0.039 41.941 42.059 -0.132 0.000 1.146 34 L HN 0.207 nan 8.230 nan 0.000 0.484 35 D N 2.270 122.657 120.400 -0.022 0.000 2.737 35 D HA -0.183 4.451 4.640 -0.009 0.000 0.238 35 D C -0.163 176.139 176.300 0.005 0.000 1.157 35 D CA 0.869 54.866 54.000 -0.005 0.000 0.694 35 D CB -0.265 40.537 40.800 0.002 0.000 1.021 35 D HN 0.478 nan 8.370 nan 0.000 0.420 36 Q N -0.286 119.517 119.800 0.005 0.000 2.433 36 Q HA 0.501 4.835 4.340 -0.009 0.000 0.279 36 Q C 0.296 176.311 176.000 0.025 0.000 1.105 36 Q CA -0.876 54.943 55.803 0.028 0.000 0.815 36 Q CB 1.756 30.532 28.738 0.063 0.000 1.403 36 Q HN 0.292 nan 8.270 nan 0.000 0.435 37 S N -0.440 115.277 115.700 0.029 0.000 2.593 37 S HA 0.202 4.666 4.470 -0.009 0.000 0.269 37 S C 1.174 175.792 174.600 0.030 0.000 1.334 37 S CA -0.130 58.084 58.200 0.024 0.000 1.015 37 S CB 0.880 64.092 63.200 0.020 0.000 0.912 37 S HN 0.847 nan 8.310 nan 0.000 0.541 38 G N 1.603 110.416 108.800 0.022 0.000 2.491 38 G HA2 -0.132 3.823 3.960 -0.009 0.000 0.218 38 G HA3 -0.132 3.823 3.960 -0.009 0.000 0.218 38 G C -0.987 173.932 174.900 0.032 0.000 1.180 38 G CA 0.894 46.009 45.100 0.024 0.000 0.774 38 G HN 0.669 nan 8.290 nan 0.000 0.562 39 P HA -0.066 nan 4.420 nan 0.000 0.216 39 P C 2.068 179.387 177.300 0.031 0.000 1.150 39 P CA 1.831 64.944 63.100 0.023 0.000 0.843 39 P CB -0.207 31.503 31.700 0.015 0.000 0.787 40 T N -0.233 114.345 114.554 0.041 0.000 2.643 40 T HA -0.149 4.196 4.350 -0.009 0.000 0.264 40 T C 1.818 176.575 174.700 0.095 0.000 1.045 40 T CA 1.980 64.113 62.100 0.054 0.000 1.155 40 T CB -1.266 67.641 68.868 0.065 0.000 0.863 40 T HN 0.038 nan 8.240 nan 0.000 0.420 41 V N 0.593 120.595 119.914 0.147 0.000 2.469 41 V HA -0.149 3.966 4.120 -0.009 0.000 0.251 41 V C 2.289 178.487 176.094 0.174 0.000 1.064 41 V CA 2.073 64.531 62.300 0.264 0.000 1.066 41 V CB -1.112 30.818 31.823 0.180 0.000 0.667 41 V HN 0.344 nan 8.190 nan 0.000 0.461 42 S N -0.086 115.666 115.700 0.086 0.000 2.338 42 S HA -0.236 4.229 4.470 -0.009 0.000 0.218 42 S C 1.984 176.597 174.600 0.021 0.000 1.032 42 S CA 1.835 60.065 58.200 0.049 0.000 0.999 42 S CB -0.528 62.690 63.200 0.030 0.000 0.905 42 S HN 0.795 nan 8.310 nan 0.000 0.439 43 Q N 0.482 120.287 119.800 0.008 0.000 2.152 43 Q HA -0.164 4.170 4.340 -0.009 0.000 0.206 43 Q C 1.876 177.844 176.000 -0.053 0.000 0.985 43 Q CA 1.707 57.500 55.803 -0.018 0.000 0.863 43 Q CB -0.319 28.409 28.738 -0.017 0.000 0.904 43 Q HN 0.476 nan 8.270 nan 0.000 0.422 44 T N 0.162 114.668 114.554 -0.080 0.000 2.777 44 T HA -0.095 4.250 4.350 -0.009 0.000 0.266 44 T C 1.876 176.451 174.700 -0.209 0.000 1.040 44 T CA 1.227 63.194 62.100 -0.223 0.000 1.141 44 T CB -0.199 68.385 68.868 -0.473 0.000 0.868 44 T HN 0.105 nan 8.240 nan 0.000 0.444 45 V N 1.579 121.445 119.914 -0.080 0.000 2.287 45 V HA -0.215 3.900 4.120 -0.009 0.000 0.248 45 V C 2.675 178.746 176.094 -0.038 0.000 1.053 45 V CA 1.948 64.238 62.300 -0.018 0.000 1.027 45 V CB -0.884 30.973 31.823 0.057 0.000 0.646 45 V HN 0.457 nan 8.190 nan 0.000 0.447 46 S N -0.335 115.345 115.700 -0.033 0.000 2.377 46 S HA -0.322 4.142 4.470 -0.009 0.000 0.224 46 S C 2.022 176.595 174.600 -0.045 0.000 1.042 46 S CA 2.056 60.237 58.200 -0.032 0.000 1.086 46 S CB -0.504 62.679 63.200 -0.027 0.000 0.995 46 S HN 0.506 nan 8.310 nan 0.000 0.428 47 R N 0.433 120.895 120.500 -0.063 0.000 2.140 47 R HA -0.163 4.171 4.340 -0.009 0.000 0.250 47 R C 2.458 178.719 176.300 -0.064 0.000 1.150 47 R CA 1.890 57.950 56.100 -0.067 0.000 0.966 47 R CB -0.508 29.738 30.300 -0.090 0.000 0.869 47 R HN 0.478 nan 8.270 nan 0.000 0.445 48 M N -0.516 119.039 119.600 -0.076 0.000 2.132 48 M HA -0.148 4.327 4.480 -0.009 0.000 0.263 48 M C 2.228 178.509 176.300 -0.031 0.000 1.065 48 M CA 1.498 56.764 55.300 -0.056 0.000 1.122 48 M CB -0.261 32.305 32.600 -0.058 0.000 1.365 48 M HN 0.189 nan 8.290 nan 0.000 0.411 49 E N 0.851 121.035 120.200 -0.028 0.000 2.028 49 E HA -0.216 4.129 4.350 -0.009 0.000 0.191 49 E C 2.137 178.724 176.600 -0.020 0.000 0.988 49 E CA 1.013 57.401 56.400 -0.021 0.000 0.799 49 E CB -0.049 29.639 29.700 -0.020 0.000 0.755 49 E HN 0.296 nan 8.360 nan 0.000 0.447 50 R N 0.319 120.804 120.500 -0.024 0.000 2.261 50 R HA -0.152 4.182 4.340 -0.009 0.000 0.236 50 R C 0.231 176.519 176.300 -0.020 0.000 1.141 50 R CA 1.622 57.709 56.100 -0.021 0.000 1.001 50 R CB 0.024 30.309 30.300 -0.025 0.000 0.866 50 R HN 0.169 nan 8.270 nan 0.000 0.468 51 D N -0.679 119.707 120.400 -0.022 0.000 2.424 51 D HA 0.127 4.761 4.640 -0.009 0.000 0.220 51 D C 0.276 176.568 176.300 -0.013 0.000 1.150 51 D CA 0.644 54.633 54.000 -0.019 0.000 0.831 51 D CB 0.703 41.489 40.800 -0.024 0.000 0.981 51 D HN 0.387 nan 8.370 nan 0.000 0.500 52 G N 1.633 110.426 108.800 -0.012 0.000 2.371 52 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.299 52 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.299 52 G C 0.750 175.648 174.900 -0.003 0.000 1.014 52 G CA 0.227 45.322 45.100 -0.008 0.000 1.097 52 G HN 0.425 nan 8.290 nan 0.000 0.512 53 L N -1.526 119.695 121.223 -0.003 0.000 2.642 53 L HA 0.461 4.796 4.340 -0.009 0.000 0.233 53 L C 0.844 177.720 176.870 0.010 0.000 1.077 53 L CA 0.425 55.268 54.840 0.006 0.000 0.879 53 L CB 0.151 42.213 42.059 0.005 0.000 1.151 53 L HN 0.521 nan 8.230 nan 0.000 0.495 54 L N -3.230 117.993 121.223 0.000 0.000 2.940 54 L HA 0.593 4.928 4.340 -0.009 0.000 0.270 54 L C -1.264 175.593 176.870 -0.023 0.000 1.030 54 L CA -0.970 53.866 54.840 -0.007 0.000 0.928 54 L CB 1.642 43.704 42.059 0.005 0.000 1.506 54 L HN -0.139 nan 8.230 nan 0.000 0.405 55 R N 0.012 120.485 120.500 -0.045 0.000 2.725 55 R HA 0.823 5.157 4.340 -0.009 0.000 0.277 55 R C -1.603 174.642 176.300 -0.092 0.000 0.987 55 R CA -1.099 54.967 56.100 -0.056 0.000 0.901 55 R CB 2.678 32.946 30.300 -0.053 0.000 1.207 55 R HN 0.472 nan 8.270 nan 0.000 0.463 56 V N 2.724 122.594 119.914 -0.073 0.000 2.348 56 V HA 0.320 4.435 4.120 -0.009 0.000 0.270 56 V C 0.748 176.790 176.094 -0.087 0.000 1.037 56 V CA -0.404 61.844 62.300 -0.086 0.000 0.872 56 V CB 0.790 32.589 31.823 -0.039 0.000 1.002 56 V HN 0.959 nan 8.190 nan 0.000 0.464 57 A N 4.456 127.184 122.820 -0.153 0.000 2.261 57 A HA 0.539 4.854 4.320 -0.009 0.000 0.275 57 A C 1.776 179.371 177.584 0.019 0.000 1.246 57 A CA 0.547 52.544 52.037 -0.067 0.000 0.810 57 A CB -0.424 18.532 19.000 -0.073 0.000 1.168 57 A HN 0.924 nan 8.150 nan 0.000 0.506 58 G N -0.627 108.208 108.800 0.059 0.000 2.404 58 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.215 58 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.215 58 G C 0.748 175.686 174.900 0.062 0.000 1.174 58 G CA 1.402 46.532 45.100 0.050 0.000 0.780 58 G HN 0.898 nan 8.290 nan 0.000 0.537 59 D N -1.176 119.287 120.400 0.104 0.000 2.363 59 D HA 0.074 4.708 4.640 -0.009 0.000 0.226 59 D C 1.329 177.687 176.300 0.096 0.000 1.020 59 D CA -0.046 54.005 54.000 0.086 0.000 0.892 59 D CB -0.062 40.781 40.800 0.070 0.000 0.900 59 D HN 0.380 nan 8.370 nan 0.000 0.531 60 R N -1.144 119.415 120.500 0.098 0.000 3.854 60 R HA -0.159 4.175 4.340 -0.009 0.000 0.430 60 R C -0.227 176.117 176.300 0.074 0.000 1.068 60 R CA 0.834 56.969 56.100 0.058 0.000 1.104 60 R CB -2.829 27.495 30.300 0.040 0.000 1.729 60 R HN 0.685 nan 8.270 nan 0.000 0.533 61 H N 1.500 120.566 119.070 -0.007 0.000 2.551 61 H HA 0.382 4.933 4.556 -0.009 0.000 0.358 61 H C 0.083 175.408 175.328 -0.004 0.000 1.151 61 H CA -0.461 55.580 56.048 -0.011 0.000 1.374 61 H CB 0.753 30.505 29.762 -0.017 0.000 1.473 61 H HN 0.080 nan 8.280 nan 0.000 0.574 62 L N 2.163 123.306 121.223 -0.133 0.000 2.319 62 L HA 0.191 4.526 4.340 -0.009 0.000 0.280 62 L C 0.304 177.046 176.870 -0.213 0.000 1.099 62 L CA -0.141 54.600 54.840 -0.165 0.000 0.828 62 L CB 0.546 42.582 42.059 -0.040 0.000 1.150 62 L HN 0.635 nan 8.230 nan 0.000 0.442 63 E N 3.403 123.465 120.200 -0.230 0.000 2.165 63 E HA 0.411 4.755 4.350 -0.009 0.000 0.266 63 E C -1.031 175.539 176.600 -0.051 0.000 0.889 63 E CA -0.447 55.868 56.400 -0.142 0.000 0.756 63 E CB 1.285 30.877 29.700 -0.180 0.000 1.131 63 E HN 0.408 nan 8.360 nan 0.000 0.411 64 L N 4.109 125.329 121.223 -0.004 0.000 2.360 64 L HA 0.260 4.595 4.340 -0.009 0.000 0.276 64 L C 0.974 177.854 176.870 0.017 0.000 1.121 64 L CA -0.432 54.420 54.840 0.021 0.000 0.845 64 L CB 0.591 42.683 42.059 0.055 0.000 1.143 64 L HN 0.668 nan 8.230 nan 0.000 0.452 65 T N -1.406 113.156 114.554 0.014 0.000 2.726 65 T HA 0.028 4.373 4.350 -0.009 0.000 0.294 65 T C 1.049 175.761 174.700 0.021 0.000 1.013 65 T CA -0.409 61.698 62.100 0.012 0.000 0.996 65 T CB 1.238 70.110 68.868 0.006 0.000 1.016 65 T HN 0.657 nan 8.240 nan 0.000 0.529 66 E N 0.681 120.892 120.200 0.018 0.000 2.065 66 E HA -0.229 4.116 4.350 -0.009 0.000 0.201 66 E C 2.103 178.717 176.600 0.023 0.000 1.016 66 E CA 2.146 58.559 56.400 0.021 0.000 0.818 66 E CB -0.348 29.362 29.700 0.016 0.000 0.749 66 E HN 0.772 nan 8.360 nan 0.000 0.453 67 K N -0.891 119.520 120.400 0.018 0.000 1.985 67 K HA -0.109 4.206 4.320 -0.009 0.000 0.210 67 K C 2.221 178.835 176.600 0.022 0.000 1.047 67 K CA 1.515 57.812 56.287 0.017 0.000 0.932 67 K CB -0.748 31.759 32.500 0.011 0.000 0.716 67 K HN 0.272 nan 8.250 nan 0.000 0.439 68 G N 1.229 110.043 108.800 0.024 0.000 2.469 68 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.219 68 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.219 68 G C 1.581 176.510 174.900 0.048 0.000 1.150 68 G CA 1.175 46.295 45.100 0.033 0.000 0.763 68 G HN 0.377 nan 8.290 nan 0.000 0.561 69 R N 0.492 121.025 120.500 0.056 0.000 2.075 69 R HA 0.122 4.457 4.340 -0.009 0.000 0.232 69 R C 2.900 179.238 176.300 0.064 0.000 1.126 69 R CA 1.393 57.545 56.100 0.086 0.000 0.963 69 R CB -0.429 29.924 30.300 0.090 0.000 0.858 69 R HN 0.262 nan 8.270 nan 0.000 0.435 70 A N 1.378 124.224 122.820 0.042 0.000 1.917 70 A HA -0.199 4.116 4.320 -0.009 0.000 0.219 70 A C 2.175 179.764 177.584 0.009 0.000 1.182 70 A CA 1.444 53.497 52.037 0.027 0.000 0.633 70 A CB -0.695 18.318 19.000 0.022 0.000 0.819 70 A HN 0.451 nan 8.150 nan 0.000 0.448 71 L N -1.008 120.221 121.223 0.010 0.000 2.027 71 L HA -0.130 4.205 4.340 -0.009 0.000 0.206 71 L C 2.997 179.853 176.870 -0.024 0.000 1.074 71 L CA 1.261 56.101 54.840 0.001 0.000 0.745 71 L CB -0.499 41.568 42.059 0.013 0.000 0.898 71 L HN 0.438 nan 8.230 nan 0.000 0.433 72 A N 0.299 123.107 122.820 -0.020 0.000 1.917 72 A HA -0.264 4.051 4.320 -0.009 0.000 0.219 72 A C 2.081 179.512 177.584 -0.256 0.000 1.182 72 A CA 2.016 54.005 52.037 -0.080 0.000 0.633 72 A CB -0.782 18.231 19.000 0.021 0.000 0.819 72 A HN 0.503 nan 8.150 nan 0.000 0.448 73 I N -0.552 119.901 120.570 -0.194 0.000 2.163 73 I HA -0.255 3.910 4.170 -0.009 0.000 0.240 73 I C 3.029 179.047 176.117 -0.164 0.000 1.081 73 I CA 0.943 62.098 61.300 -0.242 0.000 1.353 73 I CB -0.540 37.424 38.000 -0.060 0.000 1.054 73 I HN 0.363 nan 8.210 nan 0.000 0.407 74 A N 0.797 123.567 122.820 -0.084 0.000 1.896 74 A HA -0.234 4.081 4.320 -0.009 0.000 0.220 74 A C 2.432 179.979 177.584 -0.061 0.000 1.206 74 A CA 2.537 54.544 52.037 -0.051 0.000 0.647 74 A CB -1.233 17.753 19.000 -0.024 0.000 0.828 74 A HN 0.269 nan 8.150 nan 0.000 0.455 75 V N -0.859 119.008 119.914 -0.079 0.000 2.295 75 V HA -0.302 3.813 4.120 -0.009 0.000 0.246 75 V C 2.561 178.597 176.094 -0.097 0.000 1.049 75 V CA 2.426 64.676 62.300 -0.083 0.000 1.024 75 V CB -0.733 31.044 31.823 -0.077 0.000 0.648 75 V HN 0.666 nan 8.190 nan 0.000 0.447 76 M N 0.168 119.662 119.600 -0.177 0.000 2.149 76 M HA -0.164 4.310 4.480 -0.009 0.000 0.261 76 M C 2.171 178.447 176.300 -0.040 0.000 1.064 76 M CA 1.829 57.026 55.300 -0.170 0.000 1.102 76 M CB -0.712 31.634 32.600 -0.423 0.000 1.369 76 M HN 0.222 nan 8.290 nan 0.000 0.408 77 R N -0.071 120.394 120.500 -0.058 0.000 2.070 77 R HA -0.178 4.157 4.340 -0.009 0.000 0.233 77 R C 2.060 178.367 176.300 0.011 0.000 1.137 77 R CA 2.076 58.169 56.100 -0.012 0.000 0.945 77 R CB -0.206 30.083 30.300 -0.018 0.000 0.845 77 R HN 0.391 nan 8.270 nan 0.000 0.430 78 K N -0.914 119.489 120.400 0.006 0.000 2.032 78 K HA -0.245 4.069 4.320 -0.009 0.000 0.209 78 K C 2.147 178.758 176.600 0.018 0.000 1.048 78 K CA 1.930 58.227 56.287 0.016 0.000 0.927 78 K CB -0.532 31.975 32.500 0.012 0.000 0.712 78 K HN 0.365 nan 8.250 nan 0.000 0.441 79 H N 1.300 120.328 119.070 -0.070 0.000 2.265 79 H HA -0.117 4.433 4.556 -0.009 0.000 0.293 79 H C 2.015 177.314 175.328 -0.048 0.000 1.089 79 H CA 2.109 58.109 56.048 -0.080 0.000 1.244 79 H CB 0.107 29.811 29.762 -0.097 0.000 1.355 79 H HN 0.052 nan 8.280 nan 0.000 0.485 80 R N -0.369 120.121 120.500 -0.015 0.000 2.115 80 R HA -0.016 4.318 4.340 -0.009 0.000 0.226 80 R C 2.656 178.922 176.300 -0.057 0.000 1.100 80 R CA 1.170 57.247 56.100 -0.039 0.000 0.980 80 R CB -0.142 30.207 30.300 0.081 0.000 0.875 80 R HN 0.346 nan 8.270 nan 0.000 0.445 81 L N 0.031 121.234 121.223 -0.032 0.000 2.083 81 L HA -0.154 4.180 4.340 -0.009 0.000 0.209 81 L C 2.564 179.401 176.870 -0.053 0.000 1.083 81 L CA 1.122 55.950 54.840 -0.020 0.000 0.752 81 L CB -0.456 41.606 42.059 0.005 0.000 0.899 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 A N -0.020 122.740 122.820 -0.099 0.000 1.873 82 A HA -0.215 4.100 4.320 -0.009 0.000 0.215 82 A C 2.119 179.538 177.584 -0.275 0.000 1.186 82 A CA 1.552 53.487 52.037 -0.171 0.000 0.616 82 A CB -0.448 18.434 19.000 -0.197 0.000 0.823 82 A HN 0.439 nan 8.150 nan 0.000 0.442 83 E N -0.559 119.463 120.200 -0.296 0.000 2.130 83 E HA -0.219 4.126 4.350 -0.009 0.000 0.196 83 E C 2.329 178.857 176.600 -0.120 0.000 0.998 83 E CA 0.935 57.201 56.400 -0.224 0.000 0.806 83 E CB -0.209 29.400 29.700 -0.151 0.000 0.738 83 E HN 0.374 nan 8.360 nan 0.000 0.459 84 R N 0.618 121.070 120.500 -0.080 0.000 2.088 84 R HA -0.157 4.178 4.340 -0.009 0.000 0.232 84 R C 2.541 178.811 176.300 -0.049 0.000 1.136 84 R CA 1.011 57.088 56.100 -0.038 0.000 0.926 84 R CB -0.950 29.340 30.300 -0.017 0.000 0.837 84 R HN 0.187 nan 8.270 nan 0.000 0.429 85 L N 1.567 122.755 121.223 -0.059 0.000 2.081 85 L HA -0.182 4.152 4.340 -0.009 0.000 0.212 85 L C 2.219 179.040 176.870 -0.081 0.000 1.080 85 L CA 1.617 56.429 54.840 -0.046 0.000 0.754 85 L CB -0.548 41.501 42.059 -0.017 0.000 0.893 85 L HN 0.158 nan 8.230 nan 0.000 0.433 86 L N -2.133 118.989 121.223 -0.167 0.000 2.056 86 L HA -0.189 4.145 4.340 -0.009 0.000 0.207 86 L C 2.392 179.209 176.870 -0.088 0.000 1.078 86 L CA 1.054 55.780 54.840 -0.189 0.000 0.749 86 L CB -0.620 41.248 42.059 -0.318 0.000 0.901 86 L HN 0.106 nan 8.230 nan 0.000 0.433 87 V N -0.399 119.480 119.914 -0.058 0.000 2.283 87 V HA -0.225 3.890 4.120 -0.009 0.000 0.243 87 V C 2.094 178.187 176.094 -0.001 0.000 1.039 87 V CA 1.782 64.081 62.300 -0.003 0.000 1.016 87 V CB -0.375 31.468 31.823 0.034 0.000 0.650 87 V HN 0.409 nan 8.190 nan 0.000 0.449 88 D N -0.067 120.328 120.400 -0.008 0.000 2.077 88 D HA -0.101 4.533 4.640 -0.009 0.000 0.196 88 D C 2.058 178.357 176.300 -0.002 0.000 0.986 88 D CA 1.590 55.588 54.000 -0.004 0.000 0.829 88 D CB -0.337 40.461 40.800 -0.003 0.000 0.983 88 D HN 0.326 nan 8.370 nan 0.000 0.453 89 V N 1.642 121.555 119.914 -0.002 0.000 2.326 89 V HA -0.103 4.012 4.120 -0.009 0.000 0.237 89 V C 2.501 178.601 176.094 0.010 0.000 1.044 89 V CA 0.545 62.849 62.300 0.007 0.000 1.035 89 V CB -0.344 31.489 31.823 0.016 0.000 0.675 89 V HN 0.085 nan 8.190 nan 0.000 0.470 90 I N 1.230 121.805 120.570 0.008 0.000 2.315 90 I HA -0.146 4.019 4.170 -0.009 0.000 0.251 90 I C 1.970 178.092 176.117 0.009 0.000 1.125 90 I CA 1.857 63.166 61.300 0.015 0.000 1.392 90 I CB -1.907 36.093 38.000 0.001 0.000 1.065 90 I HN 0.691 nan 8.210 nan 0.000 0.424 91 G N 1.224 110.023 108.800 -0.000 0.000 2.149 91 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.235 91 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.235 91 G C 0.029 174.935 174.900 0.009 0.000 1.018 91 G CA 0.183 45.287 45.100 0.006 0.000 0.728 91 G HN 0.321 nan 8.290 nan 0.000 0.508 92 L N 2.060 123.281 121.223 -0.003 0.000 2.380 92 L HA 0.578 4.913 4.340 -0.009 0.000 0.273 92 L C -1.178 175.710 176.870 0.030 0.000 1.138 92 L CA -2.176 52.664 54.840 0.001 0.000 0.832 92 L CB 0.122 42.157 42.059 -0.040 0.000 1.124 92 L HN 0.055 nan 8.230 nan 0.000 0.454 93 P HA -0.145 nan 4.420 nan 0.000 0.265 93 P C 0.117 177.509 177.300 0.153 0.000 1.187 93 P CA 0.170 63.327 63.100 0.095 0.000 0.766 93 P CB 0.288 32.037 31.700 0.082 0.000 0.820 94 W N 3.849 125.132 121.300 -0.028 0.000 2.298 94 W HA -0.235 4.425 4.660 0.001 0.000 0.328 94 W C 1.991 178.571 176.519 0.102 0.000 1.259 94 W CA 2.376 59.703 57.345 -0.030 0.000 1.251 94 W CB -0.575 28.823 29.460 -0.104 0.000 1.161 94 W HN 0.452 nan 8.180 nan 0.000 0.466 95 E N 0.701 121.079 120.200 0.296 0.000 2.428 95 E HA -0.150 4.194 4.350 -0.009 0.000 0.199 95 E C 0.615 177.268 176.600 0.088 0.000 1.172 95 E CA 1.233 57.733 56.400 0.166 0.000 0.941 95 E CB -0.528 29.293 29.700 0.202 0.000 1.001 95 E HN 0.584 nan 8.360 nan 0.000 0.501 96 E N -0.574 119.666 120.200 0.067 0.000 2.535 96 E HA -0.007 4.338 4.350 -0.009 0.000 0.216 96 E C 1.864 178.450 176.600 -0.023 0.000 0.845 96 E CA 0.644 57.059 56.400 0.026 0.000 1.306 96 E CB 0.676 30.392 29.700 0.027 0.000 1.291 96 E HN 0.195 nan 8.360 nan 0.000 0.635 97 V N -0.161 119.736 119.914 -0.029 0.000 2.490 97 V HA -0.247 3.868 4.120 -0.009 0.000 0.250 97 V C 2.283 178.294 176.094 -0.137 0.000 1.061 97 V CA 2.274 64.507 62.300 -0.111 0.000 1.064 97 V CB -0.764 31.005 31.823 -0.090 0.000 0.670 97 V HN 0.241 nan 8.190 nan 0.000 0.461 98 H N 1.925 120.907 119.070 -0.147 0.000 2.290 98 H HA -0.031 4.520 4.556 -0.009 0.000 0.298 98 H C 2.197 177.484 175.328 -0.069 0.000 1.087 98 H CA 2.466 58.414 56.048 -0.166 0.000 1.291 98 H CB -0.567 29.019 29.762 -0.294 0.000 1.369 98 H HN 0.471 nan 8.280 nan 0.000 0.492 99 A N -0.031 122.636 122.820 -0.256 0.000 2.019 99 A HA -0.153 4.161 4.320 -0.009 0.000 0.219 99 A C 2.325 179.815 177.584 -0.157 0.000 1.164 99 A CA 1.815 53.720 52.037 -0.220 0.000 0.644 99 A CB -0.474 18.484 19.000 -0.070 0.000 0.805 99 A HN 0.586 nan 8.150 nan 0.000 0.449 100 E N 0.176 120.271 120.200 -0.175 0.000 2.046 100 E HA 0.048 4.393 4.350 -0.009 0.000 0.190 100 E C 1.994 178.422 176.600 -0.287 0.000 0.982 100 E CA 1.398 57.685 56.400 -0.188 0.000 0.800 100 E CB -0.443 29.074 29.700 -0.305 0.000 0.756 100 E HN 0.422 nan 8.360 nan 0.000 0.449 101 A N -0.086 122.495 122.820 -0.399 0.000 2.015 101 A HA -0.153 4.161 4.320 -0.009 0.000 0.219 101 A C 2.421 179.972 177.584 -0.056 0.000 1.163 101 A CA 1.218 53.033 52.037 -0.371 0.000 0.646 101 A CB -1.112 17.519 19.000 -0.615 0.000 0.806 101 A HN 0.512 nan 8.150 nan 0.000 0.448 102 C N -0.945 118.320 119.300 -0.059 0.000 2.430 102 C HA 0.062 4.516 4.460 -0.009 0.000 0.288 102 C C 2.685 177.755 174.990 0.134 0.000 1.448 102 C CA 0.976 59.997 59.018 0.005 0.000 1.784 102 C CB -1.438 26.195 27.740 -0.177 0.000 1.776 102 C HN 0.601 nan 8.230 nan 0.000 0.547 103 R N -1.939 118.673 120.500 0.187 0.000 2.164 103 R HA 0.061 4.395 4.340 -0.009 0.000 0.198 103 R C 1.917 178.429 176.300 0.354 0.000 1.028 103 R CA 0.741 57.039 56.100 0.330 0.000 1.083 103 R CB -0.371 30.102 30.300 0.289 0.000 1.026 103 R HN 0.473 nan 8.270 nan 0.000 0.514 104 W N 2.645 123.938 121.300 -0.012 0.000 2.374 104 W HA -0.141 4.515 4.660 -0.007 0.000 0.288 104 W C 1.909 178.378 176.519 -0.083 0.000 1.218 104 W CA 1.220 58.545 57.345 -0.034 0.000 1.245 104 W CB -0.535 28.893 29.460 -0.053 0.000 1.126 104 W HN 0.284 nan 8.180 nan 0.000 0.545 105 E N -0.660 119.570 120.200 0.051 0.000 2.396 105 E HA -0.229 4.116 4.350 -0.009 0.000 0.200 105 E C 0.925 177.358 176.600 -0.278 0.000 1.023 105 E CA 1.498 57.805 56.400 -0.155 0.000 0.857 105 E CB -0.699 28.841 29.700 -0.266 0.000 0.775 105 E HN 0.389 nan 8.360 nan 0.000 0.525 106 H N 0.151 119.276 119.070 0.091 0.000 2.549 106 H HA 0.168 4.718 4.556 -0.009 0.000 0.279 106 H C 1.362 176.703 175.328 0.021 0.000 1.018 106 H CA 0.826 56.901 56.048 0.046 0.000 1.175 106 H CB 1.319 31.104 29.762 0.038 0.000 1.485 106 H HN 0.302 nan 8.280 nan 0.000 0.543 107 V N -4.026 115.936 119.914 0.079 0.000 3.380 107 V HA 0.254 4.369 4.120 -0.009 0.000 0.277 107 V C 0.707 176.795 176.094 -0.010 0.000 1.590 107 V CA -0.258 62.052 62.300 0.016 0.000 1.019 107 V CB 0.319 32.117 31.823 -0.042 0.000 0.828 107 V HN -0.033 nan 8.190 nan 0.000 0.427 108 M N 3.648 123.258 119.600 0.016 0.000 2.246 108 M HA 0.306 4.780 4.480 -0.009 0.000 0.350 108 M C 0.824 177.131 176.300 0.013 0.000 1.406 108 M CA 0.566 55.879 55.300 0.021 0.000 1.089 108 M CB 1.077 33.717 32.600 0.067 0.000 1.782 108 M HN 0.656 nan 8.290 nan 0.000 0.457 109 S N 1.746 117.447 115.700 0.003 0.000 2.600 109 S HA 0.095 4.559 4.470 -0.009 0.000 0.265 109 S C 0.776 175.382 174.600 0.009 0.000 1.325 109 S CA -0.710 57.492 58.200 0.003 0.000 1.002 109 S CB 1.190 64.388 63.200 -0.004 0.000 0.921 109 S HN 0.812 nan 8.310 nan 0.000 0.554 110 E N 0.151 120.355 120.200 0.008 0.000 2.274 110 E HA -0.137 4.208 4.350 -0.009 0.000 0.194 110 E C 0.645 177.251 176.600 0.010 0.000 0.996 110 E CA 0.931 57.337 56.400 0.009 0.000 0.840 110 E CB -0.047 29.657 29.700 0.007 0.000 0.772 110 E HN 0.692 nan 8.360 nan 0.000 0.491 111 D N -0.268 120.137 120.400 0.008 0.000 2.077 111 D HA -0.136 4.498 4.640 -0.009 0.000 0.196 111 D C 1.949 178.256 176.300 0.012 0.000 0.986 111 D CA 0.943 54.948 54.000 0.008 0.000 0.829 111 D CB -0.328 40.475 40.800 0.004 0.000 0.983 111 D HN 0.022 nan 8.370 nan 0.000 0.453 112 V N 1.398 121.320 119.914 0.013 0.000 2.453 112 V HA -0.251 3.864 4.120 -0.009 0.000 0.252 112 V C 2.188 178.300 176.094 0.030 0.000 1.068 112 V CA 1.594 63.907 62.300 0.022 0.000 1.070 112 V CB -0.465 31.373 31.823 0.025 0.000 0.664 112 V HN 0.239 nan 8.190 nan 0.000 0.461 113 E N -0.048 120.168 120.200 0.026 0.000 2.001 113 E HA -0.228 4.116 4.350 -0.009 0.000 0.195 113 E C 2.472 179.085 176.600 0.022 0.000 1.002 113 E CA 1.385 57.801 56.400 0.026 0.000 0.819 113 E CB -0.253 29.460 29.700 0.020 0.000 0.769 113 E HN 0.515 nan 8.360 nan 0.000 0.454 114 R N 0.543 121.054 120.500 0.017 0.000 2.162 114 R HA -0.208 4.127 4.340 -0.009 0.000 0.245 114 R C 2.449 178.760 176.300 0.017 0.000 1.129 114 R CA 1.724 57.834 56.100 0.015 0.000 0.940 114 R CB -0.407 29.900 30.300 0.013 0.000 0.875 114 R HN 0.140 nan 8.270 nan 0.000 0.437 115 R N 0.509 121.020 120.500 0.017 0.000 2.127 115 R HA -0.126 4.208 4.340 -0.009 0.000 0.238 115 R C 2.351 178.664 176.300 0.022 0.000 1.134 115 R CA 1.073 57.184 56.100 0.018 0.000 0.975 115 R CB -0.348 29.963 30.300 0.018 0.000 0.865 115 R HN 0.319 nan 8.270 nan 0.000 0.447 116 L N 0.002 121.241 121.223 0.027 0.000 2.156 116 L HA -0.127 4.207 4.340 -0.009 0.000 0.208 116 L C 2.337 179.220 176.870 0.022 0.000 1.095 116 L CA 0.589 55.447 54.840 0.029 0.000 0.770 116 L CB -0.171 41.910 42.059 0.037 0.000 0.914 116 L HN -0.003 nan 8.230 nan 0.000 0.439 117 V N -0.193 119.733 119.914 0.020 0.000 2.295 117 V HA -0.278 3.836 4.120 -0.009 0.000 0.246 117 V C 2.537 178.640 176.094 0.015 0.000 1.049 117 V CA 1.572 63.882 62.300 0.017 0.000 1.024 117 V CB -0.408 31.425 31.823 0.016 0.000 0.648 117 V HN 0.381 nan 8.190 nan 0.000 0.447 118 K N -0.198 120.211 120.400 0.015 0.000 2.148 118 K HA -0.027 4.287 4.320 -0.009 0.000 0.204 118 K C 1.943 178.551 176.600 0.013 0.000 1.050 118 K CA 0.967 57.262 56.287 0.013 0.000 0.942 118 K CB -0.598 31.909 32.500 0.012 0.000 0.724 118 K HN 0.421 nan 8.250 nan 0.000 0.446 119 V N 1.192 121.115 119.914 0.015 0.000 3.041 119 V HA -0.069 4.045 4.120 -0.009 0.000 0.260 119 V C 1.830 177.932 176.094 0.014 0.000 1.105 119 V CA 1.019 63.328 62.300 0.015 0.000 1.125 119 V CB -0.290 31.544 31.823 0.020 0.000 0.730 119 V HN 0.168 nan 8.190 nan 0.000 0.479 120 L N -0.559 120.672 121.223 0.013 0.000 2.728 120 L HA 0.361 4.695 4.340 -0.009 0.000 0.238 120 L C 0.273 177.149 176.870 0.010 0.000 1.143 120 L CA 0.042 54.889 54.840 0.011 0.000 0.937 120 L CB -0.414 41.651 42.059 0.011 0.000 1.225 120 L HN 0.403 nan 8.230 nan 0.000 0.507 121 N N 2.215 120.921 118.700 0.011 0.000 2.753 121 N HA -0.187 4.548 4.740 -0.009 0.000 0.252 121 N C -0.750 174.766 175.510 0.011 0.000 1.071 121 N CA 0.112 53.168 53.050 0.010 0.000 0.690 121 N CB -0.851 37.641 38.487 0.008 0.000 0.906 121 N HN 0.432 nan 8.380 nan 0.000 0.552 122 N N -2.365 116.342 118.700 0.013 0.000 2.699 122 N HA -0.133 4.601 4.740 -0.009 0.000 0.256 122 N C -2.186 173.334 175.510 0.016 0.000 0.993 122 N CA 0.866 53.925 53.050 0.014 0.000 0.759 122 N CB -0.744 37.751 38.487 0.014 0.000 0.906 122 N HN 0.511 nan 8.380 nan 0.000 0.541 123 P HA -0.000 nan 4.420 nan 0.000 0.270 123 P C 0.828 178.143 177.300 0.024 0.000 1.227 123 P CA 0.433 63.545 63.100 0.020 0.000 0.788 123 P CB 0.572 32.284 31.700 0.019 0.000 0.926 124 T N -4.513 110.059 114.554 0.029 0.000 3.087 124 T HA 0.217 4.561 4.350 -0.009 0.000 0.283 124 T C 0.565 175.292 174.700 0.045 0.000 0.956 124 T CA 0.224 62.345 62.100 0.034 0.000 0.894 124 T CB -0.343 68.544 68.868 0.031 0.000 1.160 124 T HN 0.724 nan 8.240 nan 0.000 0.532 125 T N -0.083 114.500 114.554 0.049 0.000 2.787 125 T HA 0.706 5.051 4.350 -0.009 0.000 0.297 125 T C -0.518 174.226 174.700 0.073 0.000 1.221 125 T CA -0.125 62.014 62.100 0.066 0.000 1.006 125 T CB 1.689 70.598 68.868 0.068 0.000 1.328 125 T HN 0.376 nan 8.240 nan 0.000 0.509 126 S N -0.275 115.489 115.700 0.107 0.000 2.730 126 S HA 0.583 5.047 4.470 -0.009 0.000 0.284 126 S C -2.169 172.511 174.600 0.134 0.000 1.153 126 S CA -1.482 56.797 58.200 0.131 0.000 0.995 126 S CB 0.847 64.168 63.200 0.202 0.000 1.058 126 S HN 0.537 nan 8.310 nan 0.000 0.552 127 P HA 0.115 nan 4.420 nan 0.000 0.236 127 P C -0.177 177.041 177.300 -0.137 0.000 1.172 127 P CA 0.901 63.993 63.100 -0.012 0.000 0.759 127 P CB -0.203 31.429 31.700 -0.112 0.000 0.843 128 F N -2.710 117.314 119.950 0.124 0.000 2.706 128 F HA 0.404 4.927 4.527 -0.006 0.000 0.313 128 F C 1.798 177.664 175.800 0.111 0.000 1.096 128 F CA 0.327 58.404 58.000 0.129 0.000 1.219 128 F CB -0.069 38.896 39.000 -0.058 0.000 1.051 128 F HN -0.058 nan 8.300 nan 0.000 0.568 129 G N 0.505 109.437 108.800 0.220 0.000 2.195 129 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.246 129 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.246 129 G C -0.007 174.970 174.900 0.128 0.000 0.984 129 G CA -0.190 44.999 45.100 0.148 0.000 0.633 129 G HN 0.405 nan 8.290 nan 0.000 0.525 130 N N 2.940 121.729 118.700 0.149 0.000 2.520 130 N HA 0.500 5.235 4.740 -0.009 0.000 0.273 130 N C -2.110 173.465 175.510 0.108 0.000 1.155 130 N CA -0.858 52.264 53.050 0.119 0.000 0.967 130 N CB 1.289 39.848 38.487 0.120 0.000 1.092 130 N HN 0.229 nan 8.380 nan 0.000 0.457 131 P HA 0.068 nan 4.420 nan 0.000 0.272 131 P C -0.520 176.833 177.300 0.088 0.000 1.223 131 P CA 0.075 63.225 63.100 0.083 0.000 0.784 131 P CB 0.872 32.616 31.700 0.074 0.000 0.923 132 I N 4.466 125.078 120.570 0.070 0.000 2.291 132 I HA 0.169 4.334 4.170 -0.009 0.000 0.292 132 I C -1.305 174.845 176.117 0.055 0.000 1.064 132 I CA -2.175 59.160 61.300 0.059 0.000 1.269 132 I CB 0.761 38.787 38.000 0.044 0.000 1.418 132 I HN 0.224 nan 8.210 nan 0.000 0.485 133 P HA 0.045 nan 4.420 nan 0.000 0.274 133 P C 0.723 178.043 177.300 0.033 0.000 1.260 133 P CA 0.016 63.153 63.100 0.062 0.000 0.793 133 P CB 0.533 32.282 31.700 0.080 0.000 1.048 134 G N 0.012 108.835 108.800 0.038 0.000 2.402 134 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.300 134 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.300 134 G C 0.859 175.772 174.900 0.021 0.000 0.987 134 G CA 0.555 45.670 45.100 0.025 0.000 0.881 134 G HN 0.500 nan 8.290 nan 0.000 0.512 135 L N -0.093 121.145 121.223 0.025 0.000 2.141 135 L HA -0.034 4.300 4.340 -0.009 0.000 0.209 135 L C 2.857 179.739 176.870 0.020 0.000 1.094 135 L CA 1.903 56.756 54.840 0.022 0.000 0.763 135 L CB -0.202 41.872 42.059 0.025 0.000 0.908 135 L HN 0.627 nan 8.230 nan 0.000 0.437 136 D N -0.367 120.046 120.400 0.021 0.000 2.137 136 D HA -0.210 4.424 4.640 -0.009 0.000 0.202 136 D C 1.459 177.769 176.300 0.016 0.000 0.970 136 D CA 0.971 54.983 54.000 0.018 0.000 0.837 136 D CB -0.401 40.411 40.800 0.019 0.000 0.981 136 D HN 0.406 nan 8.370 nan 0.000 0.475 137 E N 1.052 121.263 120.200 0.017 0.000 2.472 137 E HA -0.096 4.248 4.350 -0.009 0.000 0.200 137 E C 2.275 178.882 176.600 0.012 0.000 1.046 137 E CA 0.057 56.466 56.400 0.015 0.000 0.871 137 E CB -0.465 29.244 29.700 0.016 0.000 0.806 137 E HN 0.405 nan 8.360 nan 0.000 0.533 138 L N 0.215 121.446 121.223 0.013 0.000 2.102 138 L HA 0.120 4.455 4.340 -0.009 0.000 0.202 138 L C 0.895 177.772 176.870 0.011 0.000 1.076 138 L CA 1.428 56.275 54.840 0.011 0.000 0.761 138 L CB 0.068 42.134 42.059 0.012 0.000 0.921 138 L HN 0.369 nan 8.230 nan 0.000 0.444 139 G N -0.500 108.308 108.800 0.012 0.000 2.398 139 G HA2 0.099 4.054 3.960 -0.009 0.000 0.221 139 G HA3 0.099 4.054 3.960 -0.009 0.000 0.221 139 G C -0.437 174.470 174.900 0.012 0.000 1.112 139 G CA -0.173 44.934 45.100 0.011 0.000 0.823 139 G HN 0.377 nan 8.290 nan 0.000 0.487 140 V N -3.496 116.425 119.914 0.013 0.000 4.333 140 V HA 0.941 5.055 4.120 -0.009 0.000 0.324 140 V C 1.578 177.681 176.094 0.015 0.000 1.780 140 V CA 0.325 62.633 62.300 0.014 0.000 0.864 140 V CB 0.045 31.877 31.823 0.014 0.000 1.009 140 V HN 2.256 nan 8.190 nan 0.000 0.464 152 V N 1.965 121.882 119.914 0.004 0.000 3.158 152 V HA 0.760 4.874 4.120 -0.009 0.000 0.315 152 V C -0.510 175.582 176.094 -0.003 0.000 1.148 152 V CA -0.965 61.334 62.300 -0.001 0.000 1.042 152 V CB 2.045 33.865 31.823 -0.004 0.000 1.101 152 V HN 0.934 nan 8.190 nan 0.000 0.448 153 R N 0.434 120.926 120.500 -0.013 0.000 2.445 153 R HA 0.575 4.910 4.340 -0.009 0.000 0.308 153 R C 0.729 177.002 176.300 -0.046 0.000 0.961 153 R CA -0.749 55.336 56.100 -0.025 0.000 0.862 153 R CB 1.551 31.833 30.300 -0.030 0.000 1.144 153 R HN 0.923 nan 8.270 nan 0.000 0.447 154 L N 2.363 123.560 121.223 -0.042 0.000 2.283 154 L HA -0.271 4.064 4.340 -0.009 0.000 0.217 154 L C 2.032 178.863 176.870 -0.066 0.000 1.104 154 L CA 2.140 56.955 54.840 -0.042 0.000 0.772 154 L CB -0.564 41.479 42.059 -0.028 0.000 0.899 154 L HN 0.838 nan 8.230 nan 0.000 0.439 155 T N -4.149 110.322 114.554 -0.138 0.000 2.942 155 T HA -0.123 4.222 4.350 -0.009 0.000 0.265 155 T C 1.261 175.910 174.700 -0.084 0.000 1.062 155 T CA 0.472 62.474 62.100 -0.162 0.000 1.139 155 T CB -0.209 68.366 68.868 -0.487 0.000 0.883 155 T HN 0.376 nan 8.240 nan 0.000 0.468 156 E N 0.780 120.937 120.200 -0.072 0.000 2.321 156 E HA 0.290 4.634 4.350 -0.009 0.000 0.189 156 E C -0.795 175.792 176.600 -0.022 0.000 1.125 156 E CA -0.315 56.064 56.400 -0.035 0.000 1.005 156 E CB -0.074 29.610 29.700 -0.025 0.000 1.140 156 E HN 0.296 nan 8.360 nan 0.000 0.457 157 L N 2.420 123.629 121.223 -0.022 0.000 2.305 157 L HA 0.310 4.645 4.340 -0.009 0.000 0.284 157 L C -2.171 174.693 176.870 -0.010 0.000 1.013 157 L CA -2.467 52.365 54.840 -0.013 0.000 0.819 157 L CB 0.856 42.908 42.059 -0.011 0.000 1.227 157 L HN -0.090 nan 8.230 nan 0.000 0.417 158 P HA 0.162 nan 4.420 nan 0.000 0.266 158 P C -0.679 176.617 177.300 -0.006 0.000 1.195 158 P CA -0.281 62.815 63.100 -0.007 0.000 0.768 158 P CB 0.893 32.589 31.700 -0.006 0.000 0.838 159 A N 2.027 124.844 122.820 -0.007 0.000 2.250 159 A HA 0.682 4.996 4.320 -0.009 0.000 0.283 159 A C 1.067 178.649 177.584 -0.004 0.000 1.206 159 A CA 0.513 52.547 52.037 -0.005 0.000 0.840 159 A CB -0.495 18.501 19.000 -0.007 0.000 1.220 159 A HN 0.886 nan 8.150 nan 0.000 0.505 160 G N -1.380 107.418 108.800 -0.003 0.000 3.110 160 G HA2 -0.017 3.937 3.960 -0.009 0.000 0.238 160 G HA3 -0.017 3.937 3.960 -0.009 0.000 0.238 160 G C 0.540 175.440 174.900 -0.001 0.000 1.647 160 G CA 0.530 45.629 45.100 -0.002 0.000 1.146 160 G HN 1.842 nan 8.290 nan 0.000 0.545 161 S N 2.692 118.392 115.700 -0.001 0.000 2.554 161 S HA 0.693 5.157 4.470 -0.009 0.000 0.278 161 S C -1.821 172.779 174.600 0.001 0.000 1.242 161 S CA -0.465 57.735 58.200 0.000 0.000 1.051 161 S CB 1.069 64.269 63.200 0.000 0.000 0.986 161 S HN 0.470 nan 8.310 nan 0.000 0.502 162 P HA 0.116 nan 4.420 nan 0.000 0.272 162 P C -1.321 175.981 177.300 0.002 0.000 1.239 162 P CA -0.247 62.855 63.100 0.003 0.000 0.807 162 P CB 0.356 32.059 31.700 0.004 0.000 0.951 163 V N -0.400 119.516 119.914 0.003 0.000 2.851 163 V HA 0.566 4.680 4.120 -0.009 0.000 0.307 163 V C -0.410 175.686 176.094 0.003 0.000 1.129 163 V CA -0.956 61.346 62.300 0.002 0.000 0.932 163 V CB 2.005 33.828 31.823 0.001 0.000 1.024 163 V HN 0.662 nan 8.190 nan 0.000 0.426 164 A N 3.984 126.806 122.820 0.003 0.000 2.320 164 A HA 0.873 5.187 4.320 -0.009 0.000 0.287 164 A C -0.278 177.308 177.584 0.003 0.000 1.181 164 A CA -0.208 51.831 52.037 0.003 0.000 0.831 164 A CB 0.743 19.744 19.000 0.003 0.000 1.102 164 A HN 1.645 nan 8.150 nan 0.000 0.513 165 V N 0.135 120.051 119.914 0.003 0.000 3.182 165 V HA 0.856 4.970 4.120 -0.009 0.000 0.308 165 V C -0.730 175.366 176.094 0.004 0.000 1.240 165 V CA -0.799 61.503 62.300 0.004 0.000 1.063 165 V CB 1.338 33.164 31.823 0.005 0.000 1.076 165 V HN 1.215 nan 8.190 nan 0.000 0.446 166 V N 1.587 121.504 119.914 0.005 0.000 2.443 166 V HA 0.559 4.673 4.120 -0.009 0.000 0.293 166 V C -0.115 175.985 176.094 0.011 0.000 1.021 166 V CA -0.464 61.839 62.300 0.004 0.000 0.848 166 V CB 1.606 33.431 31.823 0.002 0.000 0.998 166 V HN 0.969 nan 8.190 nan 0.000 0.424 167 V N 9.126 129.047 119.914 0.013 0.000 2.539 167 V HA 0.128 4.243 4.120 -0.009 0.000 0.300 167 V C 1.421 177.536 176.094 0.035 0.000 1.019 167 V CA 0.539 62.855 62.300 0.027 0.000 1.160 167 V CB 0.338 32.180 31.823 0.031 0.000 0.901 167 V HN 0.907 nan 8.190 nan 0.000 0.481 168 R N 2.685 123.211 120.500 0.044 0.000 2.225 168 R HA 0.277 4.612 4.340 -0.009 0.000 0.194 168 R C 0.307 176.652 176.300 0.075 0.000 0.949 168 R CA 0.494 56.624 56.100 0.050 0.000 1.088 168 R CB 0.564 30.887 30.300 0.038 0.000 1.106 168 R HN 0.747 nan 8.270 nan 0.000 0.566 169 Q N 0.181 120.030 119.800 0.082 0.000 2.379 169 Q HA 0.486 4.820 4.340 -0.009 0.000 0.278 169 Q C -1.158 174.910 176.000 0.114 0.000 1.068 169 Q CA -0.491 55.376 55.803 0.106 0.000 0.816 169 Q CB 3.086 31.872 28.738 0.080 0.000 1.387 169 Q HN -0.025 nan 8.270 nan 0.000 0.413 170 L N 2.468 123.780 121.223 0.149 0.000 2.470 170 L HA 0.294 4.629 4.340 -0.009 0.000 0.253 170 L C -0.019 176.851 176.870 0.001 0.000 1.163 170 L CA -0.618 54.287 54.840 0.109 0.000 0.932 170 L CB 1.266 43.460 42.059 0.226 0.000 1.213 170 L HN 0.751 nan 8.230 nan 0.000 0.485 171 T N -2.973 111.573 114.554 -0.012 0.000 2.906 171 T HA 0.008 4.353 4.350 -0.009 0.000 0.320 171 T C 1.310 175.910 174.700 -0.167 0.000 1.088 171 T CA -0.646 61.423 62.100 -0.051 0.000 1.120 171 T CB 1.144 70.010 68.868 -0.003 0.000 1.000 171 T HN 0.405 nan 8.240 nan 0.000 0.550 172 E N 0.935 121.011 120.200 -0.207 0.000 2.197 172 E HA -0.320 4.025 4.350 -0.009 0.000 0.205 172 E C 1.698 178.111 176.600 -0.312 0.000 1.029 172 E CA 2.211 58.391 56.400 -0.366 0.000 0.828 172 E CB -0.713 28.867 29.700 -0.201 0.000 0.737 172 E HN 0.956 nan 8.360 nan 0.000 0.464 173 H N 0.632 119.572 119.070 -0.217 0.000 2.352 173 H HA -0.072 4.478 4.556 -0.009 0.000 0.299 173 H C 2.086 177.308 175.328 -0.176 0.000 1.097 173 H CA 1.730 57.682 56.048 -0.161 0.000 1.311 173 H CB -0.295 29.404 29.762 -0.105 0.000 1.377 173 H HN 0.069 nan 8.280 nan 0.000 0.504 174 V N 0.338 120.103 119.914 -0.248 0.000 2.453 174 V HA -0.201 3.913 4.120 -0.009 0.000 0.247 174 V C 1.892 177.787 176.094 -0.331 0.000 1.048 174 V CA 2.050 64.185 62.300 -0.274 0.000 1.049 174 V CB -0.360 31.384 31.823 -0.133 0.000 0.672 174 V HN 0.567 nan 8.190 nan 0.000 0.457 175 Q N -0.020 119.482 119.800 -0.496 0.000 2.297 175 Q HA -0.140 4.195 4.340 -0.009 0.000 0.208 175 Q C 2.138 177.857 176.000 -0.469 0.000 0.981 175 Q CA 1.490 56.865 55.803 -0.714 0.000 0.876 175 Q CB -0.526 27.368 28.738 -1.405 0.000 0.921 175 Q HN 0.784 nan 8.270 nan 0.000 0.446 176 G N 1.210 109.789 108.800 -0.369 0.000 2.453 176 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.215 176 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.215 176 G C 0.487 175.318 174.900 -0.116 0.000 1.201 176 G CA 0.421 45.433 45.100 -0.146 0.000 0.784 176 G HN 0.245 nan 8.290 nan 0.000 0.545 177 D N 0.640 120.934 120.400 -0.177 0.000 2.367 177 D HA 0.064 4.698 4.640 -0.009 0.000 0.255 177 D C 1.533 177.791 176.300 -0.071 0.000 1.300 177 D CA -0.294 53.638 54.000 -0.113 0.000 0.959 177 D CB 0.189 40.910 40.800 -0.132 0.000 1.064 177 D HN 0.203 nan 8.370 nan 0.000 0.509 178 I N 3.130 123.680 120.570 -0.033 0.000 2.286 178 I HA -0.256 3.908 4.170 -0.009 0.000 0.248 178 I C 1.181 177.306 176.117 0.012 0.000 1.115 178 I CA 1.121 62.418 61.300 -0.004 0.000 1.392 178 I CB 0.273 38.281 38.000 0.013 0.000 1.065 178 I HN 0.292 nan 8.210 nan 0.000 0.418 179 D N 0.674 121.077 120.400 0.006 0.000 2.123 179 D HA -0.222 4.413 4.640 -0.009 0.000 0.196 179 D C 2.004 178.317 176.300 0.020 0.000 0.992 179 D CA 1.478 55.487 54.000 0.015 0.000 0.833 179 D CB -0.206 40.599 40.800 0.008 0.000 0.954 179 D HN 0.357 nan 8.370 nan 0.000 0.455 180 L N 0.719 121.944 121.223 0.004 0.000 2.044 180 L HA -0.030 4.305 4.340 -0.009 0.000 0.205 180 L C 2.116 179.009 176.870 0.039 0.000 1.075 180 L CA 1.034 55.880 54.840 0.010 0.000 0.747 180 L CB -0.548 41.499 42.059 -0.019 0.000 0.903 180 L HN -0.139 nan 8.230 nan 0.000 0.435 181 I N -0.530 120.059 120.570 0.032 0.000 2.530 181 I HA -0.246 3.919 4.170 -0.009 0.000 0.257 181 I C 1.995 178.222 176.117 0.183 0.000 1.179 181 I CA 1.643 63.001 61.300 0.096 0.000 1.440 181 I CB -0.531 37.480 38.000 0.017 0.000 1.087 181 I HN 0.348 nan 8.210 nan 0.000 0.440 182 T N 0.119 114.746 114.554 0.122 0.000 2.770 182 T HA -0.042 4.302 4.350 -0.009 0.000 0.258 182 T C 2.041 176.801 174.700 0.100 0.000 1.039 182 T CA 0.824 63.000 62.100 0.127 0.000 1.143 182 T CB -0.095 68.824 68.868 0.085 0.000 0.866 182 T HN 0.296 nan 8.240 nan 0.000 0.428 183 R N 0.860 121.403 120.500 0.071 0.000 2.091 183 R HA -0.018 4.317 4.340 -0.009 0.000 0.238 183 R C 2.454 178.781 176.300 0.045 0.000 1.136 183 R CA 1.102 57.232 56.100 0.050 0.000 0.959 183 R CB -0.828 29.496 30.300 0.039 0.000 0.856 183 R HN 0.383 nan 8.270 nan 0.000 0.437 184 L N 0.773 122.039 121.223 0.072 0.000 2.079 184 L HA -0.205 4.129 4.340 -0.009 0.000 0.210 184 L C 2.723 179.614 176.870 0.036 0.000 1.081 184 L CA 1.434 56.316 54.840 0.069 0.000 0.752 184 L CB -0.448 41.692 42.059 0.135 0.000 0.896 184 L HN 0.210 nan 8.230 nan 0.000 0.433 185 K N 0.173 120.625 120.400 0.086 0.000 2.025 185 K HA -0.184 4.131 4.320 -0.009 0.000 0.207 185 K C 1.658 178.201 176.600 -0.094 0.000 1.049 185 K CA 1.707 57.978 56.287 -0.027 0.000 0.933 185 K CB 0.031 32.577 32.500 0.077 0.000 0.714 185 K HN 0.194 nan 8.250 nan 0.000 0.438 186 D N 0.374 120.754 120.400 -0.033 0.000 2.149 186 D HA -0.143 4.491 4.640 -0.009 0.000 0.198 186 D C 1.287 177.507 176.300 -0.134 0.000 0.990 186 D CA 1.361 55.340 54.000 -0.035 0.000 0.839 186 D CB -0.081 40.734 40.800 0.025 0.000 0.948 186 D HN 0.335 nan 8.370 nan 0.000 0.460 187 A N -0.601 122.114 122.820 -0.176 0.000 2.302 187 A HA 0.476 4.790 4.320 -0.009 0.000 0.219 187 A C 1.793 179.060 177.584 -0.528 0.000 1.243 187 A CA 0.819 52.641 52.037 -0.359 0.000 0.856 187 A CB -0.416 18.521 19.000 -0.105 0.000 0.893 187 A HN 0.220 nan 8.150 nan 0.000 0.491 188 G N -1.132 107.418 108.800 -0.416 0.000 2.196 188 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.268 188 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.268 188 G C 0.409 175.188 174.900 -0.201 0.000 0.975 188 G CA 0.389 45.294 45.100 -0.325 0.000 0.648 188 G HN 0.901 nan 8.290 nan 0.000 0.538 189 V N 1.709 121.541 119.914 -0.136 0.000 2.399 189 V HA 0.395 4.510 4.120 -0.009 0.000 0.245 189 V C 1.024 177.106 176.094 -0.020 0.000 1.089 189 V CA 0.646 62.914 62.300 -0.054 0.000 1.196 189 V CB -0.263 31.555 31.823 -0.007 0.000 1.221 189 V HN 1.252 nan 8.190 nan 0.000 0.482 190 V N 2.914 122.792 119.914 -0.060 0.000 3.182 190 V HA 0.750 4.864 4.120 -0.009 0.000 0.308 190 V C -2.963 173.116 176.094 -0.023 0.000 1.240 190 V CA -3.051 59.222 62.300 -0.044 0.000 1.063 190 V CB 2.286 33.936 31.823 -0.288 0.000 1.076 190 V HN 0.392 nan 8.190 nan 0.000 0.446 191 P HA 0.121 nan 4.420 nan 0.000 0.263 191 P C -0.517 176.768 177.300 -0.025 0.000 1.175 191 P CA 0.926 64.037 63.100 0.018 0.000 0.761 191 P CB -0.148 31.577 31.700 0.041 0.000 0.794 192 N N 0.141 118.835 118.700 -0.010 0.000 2.681 192 N HA -0.151 4.583 4.740 -0.009 0.000 0.259 192 N C -0.762 174.728 175.510 -0.034 0.000 1.066 192 N CA 1.307 54.345 53.050 -0.020 0.000 0.717 192 N CB -1.372 37.100 38.487 -0.026 0.000 0.885 192 N HN 0.533 nan 8.380 nan 0.000 0.547 193 A N 1.218 124.022 122.820 -0.027 0.000 2.476 193 A HA 0.502 4.817 4.320 -0.009 0.000 0.280 193 A C 0.238 177.811 177.584 -0.019 0.000 1.081 193 A CA -0.674 51.342 52.037 -0.034 0.000 0.753 193 A CB 1.274 20.242 19.000 -0.054 0.000 1.248 193 A HN 0.281 nan 8.150 nan 0.000 0.424 194 R N 0.840 121.332 120.500 -0.014 0.000 2.537 194 R HA 0.480 4.814 4.340 -0.009 0.000 0.280 194 R C -0.563 175.735 176.300 -0.003 0.000 1.058 194 R CA 0.361 56.458 56.100 -0.006 0.000 1.057 194 R CB 1.087 31.385 30.300 -0.003 0.000 0.973 194 R HN 0.623 nan 8.270 nan 0.000 0.438 195 V N 1.750 121.664 119.914 0.000 0.000 3.264 195 V HA 0.377 4.491 4.120 -0.009 0.000 0.294 195 V C -1.163 174.935 176.094 0.006 0.000 1.429 195 V CA -0.531 61.771 62.300 0.004 0.000 1.053 195 V CB 2.808 34.632 31.823 0.001 0.000 1.128 195 V HN 0.965 nan 8.190 nan 0.000 0.452 196 T N 1.239 115.798 114.554 0.009 0.000 2.888 196 T HA 0.858 5.202 4.350 -0.009 0.000 0.284 196 T C -0.620 174.085 174.700 0.009 0.000 1.017 196 T CA -0.304 61.801 62.100 0.008 0.000 1.022 196 T CB 1.500 70.373 68.868 0.008 0.000 1.013 196 T HN 1.662 nan 8.240 nan 0.000 0.465 197 V N -0.645 119.274 119.914 0.007 0.000 2.789 197 V HA 0.841 4.956 4.120 -0.009 0.000 0.311 197 V C -0.795 175.303 176.094 0.006 0.000 1.073 197 V CA -0.991 61.313 62.300 0.008 0.000 0.921 197 V CB 1.602 33.429 31.823 0.007 0.000 1.009 197 V HN 1.196 nan 8.190 nan 0.000 0.426 198 E N 1.526 121.731 120.200 0.008 0.000 2.275 198 E HA 0.482 4.826 4.350 -0.009 0.000 0.270 198 E C -0.874 175.731 176.600 0.007 0.000 0.882 198 E CA -0.646 55.758 56.400 0.006 0.000 0.758 198 E CB 2.264 31.968 29.700 0.006 0.000 1.195 198 E HN 0.841 nan 8.360 nan 0.000 0.419 199 T N 3.070 117.627 114.554 0.005 0.000 2.817 199 T HA 0.037 4.381 4.350 -0.009 0.000 0.295 199 T C 0.227 174.931 174.700 0.006 0.000 0.958 199 T CA 0.359 62.462 62.100 0.006 0.000 1.157 199 T CB 0.844 69.713 68.868 0.001 0.000 0.898 199 T HN 0.389 nan 8.240 nan 0.000 0.536 200 T N 4.026 118.587 114.554 0.011 0.000 2.788 200 T HA 0.204 4.548 4.350 -0.009 0.000 0.287 200 T C -1.108 173.594 174.700 0.003 0.000 1.007 200 T CA -1.798 60.308 62.100 0.010 0.000 1.005 200 T CB 0.529 69.407 68.868 0.016 0.000 1.012 200 T HN 0.296 nan 8.240 nan 0.000 0.530 201 P HA 0.070 nan 4.420 nan 0.000 0.215 201 P C 0.746 178.040 177.300 -0.010 0.000 1.157 201 P CA 0.637 63.735 63.100 -0.004 0.000 0.868 201 P CB -0.100 31.599 31.700 -0.002 0.000 0.788 202 G N -0.891 107.907 108.800 -0.003 0.000 3.401 202 G HA2 0.313 4.268 3.960 -0.009 0.000 0.251 202 G HA3 0.313 4.268 3.960 -0.009 0.000 0.251 202 G C 1.088 175.982 174.900 -0.010 0.000 0.960 202 G CA 0.165 45.261 45.100 -0.006 0.000 1.900 202 G HN 0.396 nan 8.290 nan 0.000 0.645 203 G N -0.273 108.505 108.800 -0.037 0.000 2.243 203 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.276 203 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.276 203 G C 1.016 175.947 174.900 0.052 0.000 0.997 203 G CA 0.888 45.952 45.100 -0.061 0.000 0.693 203 G HN 1.096 nan 8.290 nan 0.000 0.529 204 G N -1.836 106.998 108.800 0.057 0.000 2.494 204 G HA2 0.622 4.576 3.960 -0.009 0.000 0.270 204 G HA3 0.622 4.576 3.960 -0.009 0.000 0.270 204 G C -0.628 174.303 174.900 0.052 0.000 1.423 204 G CA 0.189 45.335 45.100 0.077 0.000 1.055 204 G HN 1.051 nan 8.290 nan 0.000 0.536 205 V N -1.074 118.864 119.914 0.040 0.000 2.891 205 V HA 0.470 4.584 4.120 -0.009 0.000 0.304 205 V C -0.598 175.509 176.094 0.022 0.000 1.171 205 V CA -0.672 61.643 62.300 0.026 0.000 0.943 205 V CB 2.258 34.093 31.823 0.020 0.000 1.037 205 V HN 0.805 nan 8.190 nan 0.000 0.427 206 T N 5.612 120.177 114.554 0.018 0.000 2.779 206 T HA 0.657 5.002 4.350 -0.009 0.000 0.280 206 T C -0.323 174.386 174.700 0.016 0.000 0.987 206 T CA -0.170 61.940 62.100 0.017 0.000 0.966 206 T CB 0.877 69.755 68.868 0.016 0.000 0.933 206 T HN 0.413 nan 8.240 nan 0.000 0.442 207 I N 3.103 123.683 120.570 0.017 0.000 2.321 207 I HA 0.368 4.532 4.170 -0.009 0.000 0.291 207 I C -0.272 175.856 176.117 0.019 0.000 0.998 207 I CA -1.008 60.302 61.300 0.016 0.000 1.227 207 I CB 1.380 39.389 38.000 0.015 0.000 1.368 207 I HN 0.250 nan 8.210 nan 0.000 0.466 208 V N 7.646 127.571 119.914 0.018 0.000 2.318 208 V HA 0.312 4.426 4.120 -0.009 0.000 0.271 208 V C -0.023 176.088 176.094 0.028 0.000 1.030 208 V CA -0.434 61.880 62.300 0.023 0.000 0.844 208 V CB 0.801 32.636 31.823 0.019 0.000 1.015 208 V HN 0.419 nan 8.190 nan 0.000 0.460 209 I N 8.076 128.672 120.570 0.042 0.000 2.304 209 I HA 0.351 4.515 4.170 -0.009 0.000 0.291 209 I C -1.903 174.272 176.117 0.096 0.000 1.018 209 I CA -2.395 58.940 61.300 0.058 0.000 1.260 209 I CB 1.218 39.249 38.000 0.051 0.000 1.390 209 I HN 0.413 nan 8.210 nan 0.000 0.475 210 P HA 0.133 nan 4.420 nan 0.000 0.263 210 P C 0.821 178.176 177.300 0.092 0.000 1.247 210 P CA 0.605 63.743 63.100 0.062 0.000 0.876 210 P CB 0.614 32.337 31.700 0.038 0.000 0.928 211 G N 2.987 111.811 108.800 0.039 0.000 2.481 211 G HA2 -0.133 3.821 3.960 -0.009 0.000 0.200 211 G HA3 -0.133 3.821 3.960 -0.009 0.000 0.200 211 G C -0.204 174.535 174.900 -0.268 0.000 1.012 211 G CA -0.433 44.604 45.100 -0.105 0.000 0.676 211 G HN 0.618 nan 8.290 nan 0.000 0.488 212 H N 1.241 120.307 119.070 -0.008 0.000 2.670 212 H HA 0.688 5.235 4.556 -0.015 0.000 0.361 212 H C 0.156 175.484 175.328 -0.001 0.000 1.169 212 H CA -0.803 55.242 56.048 -0.005 0.000 1.198 212 H CB 0.788 30.546 29.762 -0.006 0.000 1.700 212 H HN 0.156 nan 8.280 nan 0.000 0.542 213 E N 1.077 121.348 120.200 0.119 0.000 2.485 213 E HA -0.085 4.260 4.350 -0.009 0.000 0.266 213 E C 0.047 176.687 176.600 0.066 0.000 1.137 213 E CA 0.240 56.680 56.400 0.068 0.000 1.010 213 E CB 0.503 30.236 29.700 0.055 0.000 0.986 213 E HN 0.477 nan 8.360 nan 0.000 0.460 214 N N -0.020 118.706 118.700 0.043 0.000 2.424 214 N HA 0.218 4.953 4.740 -0.009 0.000 0.257 214 N C -0.752 174.777 175.510 0.032 0.000 1.250 214 N CA -0.281 52.791 53.050 0.036 0.000 0.946 214 N CB 1.260 39.763 38.487 0.027 0.000 1.175 214 N HN 0.164 nan 8.380 nan 0.000 0.477 215 V N 0.627 120.557 119.914 0.027 0.000 2.612 215 V HA 0.383 4.498 4.120 -0.009 0.000 0.301 215 V C -0.911 175.196 176.094 0.022 0.000 1.059 215 V CA -0.378 61.937 62.300 0.024 0.000 0.886 215 V CB 1.563 33.400 31.823 0.023 0.000 1.007 215 V HN 0.652 nan 8.190 nan 0.000 0.426 216 T N 8.302 122.869 114.554 0.022 0.000 2.794 216 T HA 0.637 4.981 4.350 -0.009 0.000 0.280 216 T C -0.447 174.267 174.700 0.024 0.000 0.987 216 T CA -0.287 61.826 62.100 0.022 0.000 0.993 216 T CB 1.167 70.048 68.868 0.022 0.000 0.939 216 T HN 0.559 nan 8.240 nan 0.000 0.449 217 L N 4.724 125.963 121.223 0.026 0.000 2.329 217 L HA 0.472 4.806 4.340 -0.009 0.000 0.279 217 L C -2.336 174.560 176.870 0.042 0.000 1.014 217 L CA -2.445 52.412 54.840 0.028 0.000 0.814 217 L CB 1.764 43.837 42.059 0.023 0.000 1.257 217 L HN 0.333 nan 8.230 nan 0.000 0.424 218 P HA 0.060 nan 4.420 nan 0.000 0.274 218 P C 0.314 177.678 177.300 0.108 0.000 1.246 218 P CA -0.273 62.874 63.100 0.078 0.000 0.795 218 P CB 0.566 32.309 31.700 0.071 0.000 1.006 219 H N 1.808 120.908 119.070 0.051 0.000 2.321 219 H HA -0.256 4.294 4.556 -0.009 0.000 0.295 219 H C 1.652 177.069 175.328 0.147 0.000 1.102 219 H CA 2.700 58.789 56.048 0.069 0.000 1.266 219 H CB -0.209 29.598 29.762 0.075 0.000 1.363 219 H HN 0.590 nan 8.280 nan 0.000 0.492 220 E N -0.526 119.687 120.200 0.020 0.000 2.031 220 E HA -0.211 4.134 4.350 -0.009 0.000 0.193 220 E C 2.053 178.699 176.600 0.077 0.000 0.994 220 E CA 1.566 57.970 56.400 0.006 0.000 0.800 220 E CB -0.282 29.465 29.700 0.078 0.000 0.752 220 E HN 0.333 nan 8.360 nan 0.000 0.447 221 M N 0.965 120.617 119.600 0.088 0.000 2.159 221 M HA -0.036 4.439 4.480 -0.009 0.000 0.263 221 M C 2.497 178.826 176.300 0.048 0.000 1.063 221 M CA 1.657 57.003 55.300 0.077 0.000 1.110 221 M CB -1.208 31.404 32.600 0.019 0.000 1.374 221 M HN 0.391 nan 8.290 nan 0.000 0.411 222 A N -0.783 122.042 122.820 0.008 0.000 1.908 222 A HA -0.202 4.112 4.320 -0.009 0.000 0.218 222 A C 1.987 179.535 177.584 -0.059 0.000 1.181 222 A CA 1.463 53.481 52.037 -0.030 0.000 0.627 222 A CB -1.140 17.832 19.000 -0.046 0.000 0.818 222 A HN 0.498 nan 8.150 nan 0.000 0.445 223 H N -0.681 118.305 119.070 -0.141 0.000 2.518 223 H HA -0.012 4.538 4.556 -0.009 0.000 0.292 223 H C 1.706 176.995 175.328 -0.064 0.000 1.068 223 H CA 1.209 57.176 56.048 -0.136 0.000 1.275 223 H CB 0.015 29.649 29.762 -0.215 0.000 1.375 223 H HN 0.494 nan 8.280 nan 0.000 0.563 224 A N 0.591 123.463 122.820 0.087 0.000 2.507 224 A HA 0.344 4.659 4.320 -0.009 0.000 0.270 224 A C 0.125 177.732 177.584 0.038 0.000 1.318 224 A CA -0.131 51.947 52.037 0.067 0.000 0.924 224 A CB 0.361 19.428 19.000 0.112 0.000 1.061 224 A HN 0.012 nan 8.150 nan 0.000 0.516 225 V N 0.779 120.709 119.914 0.027 0.000 2.483 225 V HA 0.291 4.406 4.120 -0.009 0.000 0.297 225 V C -0.446 175.661 176.094 0.021 0.000 1.027 225 V CA -0.722 61.596 62.300 0.028 0.000 0.855 225 V CB 1.697 33.535 31.823 0.026 0.000 0.995 225 V HN 0.395 nan 8.190 nan 0.000 0.424 226 K N 3.629 124.047 120.400 0.031 0.000 2.182 226 K HA 0.820 5.134 4.320 -0.009 0.000 0.262 226 K C -0.575 176.041 176.600 0.027 0.000 0.957 226 K CA -0.557 55.745 56.287 0.024 0.000 0.842 226 K CB 2.292 34.810 32.500 0.029 0.000 1.099 226 K HN 0.619 nan 8.250 nan 0.000 0.438 227 V N -1.208 118.717 119.914 0.017 0.000 3.158 227 V HA 0.534 4.649 4.120 -0.009 0.000 0.311 227 V C -1.060 175.042 176.094 0.012 0.000 1.181 227 V CA -0.960 61.350 62.300 0.016 0.000 1.054 227 V CB 1.956 33.786 31.823 0.012 0.000 1.085 227 V HN 0.857 nan 8.190 nan 0.000 0.446 228 E N 0.675 120.882 120.200 0.011 0.000 2.191 228 E HA 0.393 4.738 4.350 -0.009 0.000 0.263 228 E C -0.765 175.839 176.600 0.006 0.000 0.881 228 E CA -0.760 55.645 56.400 0.009 0.000 0.757 228 E CB 1.647 31.353 29.700 0.010 0.000 1.147 228 E HN 0.700 nan 8.360 nan 0.000 0.414 229 K N 2.986 123.389 120.400 0.004 0.000 2.315 229 K HA 0.156 4.470 4.320 -0.009 0.000 0.281 229 K C -0.769 175.833 176.600 0.003 0.000 1.086 229 K CA 0.164 56.453 56.287 0.003 0.000 1.042 229 K CB 0.490 32.991 32.500 0.002 0.000 0.949 229 K HN 0.252 nan 8.250 nan 0.000 0.450 230 V N 0.000 119.916 119.914 0.003 0.000 2.409 230 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 230 V CA 0.000 62.301 62.300 0.002 0.000 1.235 230 V CB 0.000 31.824 31.823 0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556