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_I 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 N N 0.654 119.348 118.700 -0.011 0.000 4.937 2 N HA 0.064 4.804 4.740 0.000 0.000 0.165 2 N C -0.498 175.005 175.510 -0.012 0.000 1.017 2 N CA 0.368 53.408 53.050 -0.016 0.000 1.167 2 N CB 1.690 40.158 38.487 -0.032 0.000 1.558 2 N HN 0.371 nan 8.380 nan 0.000 0.908 3 E N 2.984 123.181 120.200 -0.006 0.000 2.048 3 E HA -0.101 4.249 4.350 0.000 0.000 0.202 3 E C 1.318 177.916 176.600 -0.004 0.000 1.021 3 E CA 2.087 58.489 56.400 0.002 0.000 0.825 3 E CB -0.137 29.567 29.700 0.007 0.000 0.756 3 E HN 0.691 nan 8.360 nan 0.000 0.454 4 L N -0.927 120.282 121.223 -0.023 0.000 2.478 4 L HA -0.022 4.318 4.340 0.000 0.000 0.223 4 L C 1.416 178.185 176.870 -0.169 0.000 1.140 4 L CA 0.481 55.283 54.840 -0.063 0.000 0.842 4 L CB 0.064 42.092 42.059 -0.052 0.000 0.953 4 L HN 0.097 nan 8.230 nan 0.000 0.452 5 V N -2.326 117.519 119.914 -0.115 0.000 0.473 5 V HA -0.375 3.745 4.120 0.000 0.000 0.092 5 V C 0.150 176.134 176.094 -0.185 0.000 2.433 5 V CA 2.080 64.306 62.300 -0.123 0.000 3.661 5 V CB -0.794 30.978 31.823 -0.086 0.000 0.941 5 V HN 0.643 nan 8.190 nan 0.000 0.987 6 D N -1.111 119.082 120.400 -0.345 0.000 2.375 6 D HA 0.462 5.102 4.640 0.000 0.000 0.241 6 D C 0.708 176.883 176.300 -0.208 0.000 1.361 6 D CA 0.529 54.377 54.000 -0.252 0.000 0.995 6 D CB 1.872 42.529 40.800 -0.238 0.000 1.312 6 D HN 0.220 nan 8.370 nan 0.000 0.576 7 T N 1.496 115.983 114.554 -0.113 0.000 2.622 7 T HA -0.144 4.206 4.350 0.000 0.000 0.266 7 T C 1.708 176.394 174.700 -0.025 0.000 1.047 7 T CA 1.995 64.065 62.100 -0.049 0.000 1.159 7 T CB -0.221 68.578 68.868 -0.115 0.000 0.863 7 T HN 0.448 nan 8.240 nan 0.000 0.422 8 T N 1.833 116.324 114.554 -0.105 0.000 2.624 8 T HA -0.169 4.181 4.350 0.000 0.000 0.268 8 T C 1.963 176.692 174.700 0.049 0.000 1.041 8 T CA 1.657 63.716 62.100 -0.068 0.000 1.159 8 T CB -0.421 68.404 68.868 -0.072 0.000 0.863 8 T HN 0.509 nan 8.240 nan 0.000 0.434 9 E N 0.083 120.307 120.200 0.040 0.000 2.058 9 E HA -0.124 4.226 4.350 0.000 0.000 0.194 9 E C 2.300 178.987 176.600 0.146 0.000 0.997 9 E CA 1.049 57.511 56.400 0.103 0.000 0.801 9 E CB -0.112 29.694 29.700 0.176 0.000 0.746 9 E HN 0.293 nan 8.360 nan 0.000 0.450 10 M N -0.524 119.153 119.600 0.128 0.000 2.213 10 M HA -0.153 4.327 4.480 0.000 0.000 0.263 10 M C 1.850 178.239 176.300 0.149 0.000 1.062 10 M CA 1.419 56.804 55.300 0.142 0.000 1.105 10 M CB -0.761 31.891 32.600 0.087 0.000 1.385 10 M HN 0.179 nan 8.290 nan 0.000 0.417 11 Y N 0.426 120.726 120.300 -0.000 0.000 2.163 11 Y HA -0.121 4.430 4.550 0.000 0.000 0.288 11 Y C 2.366 178.276 175.900 0.016 0.000 1.136 11 Y CA 1.243 59.344 58.100 0.002 0.000 1.147 11 Y CB -0.756 37.700 38.460 -0.007 0.000 0.987 11 Y HN 0.115 nan 8.280 nan 0.000 0.509 12 L N -0.765 120.567 121.223 0.182 0.000 2.017 12 L HA -0.241 4.099 4.340 0.000 0.000 0.208 12 L C 2.695 179.627 176.870 0.102 0.000 1.073 12 L CA 1.356 56.267 54.840 0.119 0.000 0.745 12 L CB -0.469 41.643 42.059 0.089 0.000 0.894 12 L HN 0.089 nan 8.230 nan 0.000 0.432 13 R N -0.321 120.224 120.500 0.075 0.000 2.148 13 R HA -0.115 4.225 4.340 0.000 0.000 0.227 13 R C 2.082 178.423 176.300 0.068 0.000 1.103 13 R CA 1.660 57.786 56.100 0.043 0.000 0.983 13 R CB -0.303 29.993 30.300 -0.007 0.000 0.874 13 R HN 0.353 nan 8.270 nan 0.000 0.451 14 T N 1.394 115.967 114.554 0.032 0.000 2.857 14 T HA -0.020 4.330 4.350 0.000 0.000 0.266 14 T C 1.867 176.568 174.700 0.001 0.000 1.048 14 T CA 0.588 62.680 62.100 -0.014 0.000 1.139 14 T CB 0.042 68.852 68.868 -0.098 0.000 0.874 14 T HN 0.069 nan 8.240 nan 0.000 0.455 15 I N 0.502 121.091 120.570 0.032 0.000 2.142 15 I HA -0.152 4.018 4.170 0.000 0.000 0.240 15 I C 2.180 178.335 176.117 0.064 0.000 1.078 15 I CA 1.610 62.932 61.300 0.036 0.000 1.343 15 I CB -1.127 36.910 38.000 0.063 0.000 1.046 15 I HN 0.249 nan 8.210 nan 0.000 0.405 16 Y N 2.152 122.443 120.300 -0.015 0.000 2.128 16 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 16 Y C 2.499 178.385 175.900 -0.024 0.000 1.154 16 Y CA 2.010 60.104 58.100 -0.011 0.000 1.149 16 Y CB -0.300 38.159 38.460 -0.003 0.000 0.976 16 Y HN 0.234 nan 8.280 nan 0.000 0.505 17 D N 0.146 120.657 120.400 0.185 0.000 2.116 17 D HA -0.240 4.401 4.640 0.000 0.000 0.193 17 D C 2.336 178.612 176.300 -0.040 0.000 0.998 17 D CA 1.882 55.927 54.000 0.074 0.000 0.836 17 D CB -0.423 40.399 40.800 0.036 0.000 0.951 17 D HN 0.403 nan 8.370 nan 0.000 0.449 18 L N 0.985 122.167 121.223 -0.068 0.000 2.042 18 L HA -0.198 4.142 4.340 0.000 0.000 0.210 18 L C 2.437 179.238 176.870 -0.115 0.000 1.076 18 L CA 1.250 56.022 54.840 -0.114 0.000 0.749 18 L CB -0.461 41.535 42.059 -0.106 0.000 0.893 18 L HN 0.068 nan 8.230 nan 0.000 0.432 19 E N -0.047 120.079 120.200 -0.124 0.000 2.051 19 E HA -0.289 4.061 4.350 0.000 0.000 0.192 19 E C 2.052 178.558 176.600 -0.157 0.000 0.991 19 E CA 1.282 57.594 56.400 -0.148 0.000 0.799 19 E CB -0.135 29.439 29.700 -0.210 0.000 0.748 19 E HN 0.472 nan 8.360 nan 0.000 0.449 20 E N 0.823 120.904 120.200 -0.198 0.000 2.160 20 E HA -0.222 4.128 4.350 0.000 0.000 0.195 20 E C 1.601 178.167 176.600 -0.058 0.000 0.991 20 E CA 1.097 57.415 56.400 -0.137 0.000 0.810 20 E CB 0.124 29.771 29.700 -0.088 0.000 0.742 20 E HN 0.260 nan 8.360 nan 0.000 0.466 21 E N -1.382 118.784 120.200 -0.057 0.000 2.435 21 E HA 0.036 4.386 4.350 0.000 0.000 0.195 21 E C 0.855 177.465 176.600 0.016 0.000 1.029 21 E CA 0.351 56.739 56.400 -0.020 0.000 0.865 21 E CB 0.445 30.099 29.700 -0.076 0.000 0.833 21 E HN 0.391 nan 8.360 nan 0.000 0.510 22 G N 1.610 110.391 108.800 -0.031 0.000 2.160 22 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 22 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 22 G C 0.197 175.057 174.900 -0.066 0.000 1.022 22 G CA 0.383 45.479 45.100 -0.007 0.000 0.741 22 G HN 0.323 nan 8.290 nan 0.000 0.508 23 V N -2.848 116.969 119.914 -0.162 0.000 2.769 23 V HA 0.901 5.021 4.120 0.000 0.000 0.312 23 V C 0.553 176.570 176.094 -0.130 0.000 1.058 23 V CA -0.261 61.903 62.300 -0.227 0.000 0.952 23 V CB 1.816 33.426 31.823 -0.355 0.000 1.019 23 V HN 0.425 nan 8.190 nan 0.000 0.445 24 T N 5.190 119.683 114.554 -0.103 0.000 2.799 24 T HA 0.285 4.635 4.350 0.000 0.000 0.296 24 T C -2.444 172.238 174.700 -0.030 0.000 0.947 24 T CA -0.195 61.872 62.100 -0.054 0.000 1.141 24 T CB 0.539 69.376 68.868 -0.051 0.000 0.891 24 T HN 0.747 nan 8.240 nan 0.000 0.533 25 P HA 0.193 nan 4.420 nan 0.000 0.259 25 P C -0.551 176.763 177.300 0.024 0.000 1.635 25 P CA 0.127 63.234 63.100 0.010 0.000 1.199 25 P CB -0.095 31.626 31.700 0.034 0.000 1.850 26 L N 2.124 123.343 121.223 -0.006 0.000 2.352 26 L HA 0.404 4.745 4.340 0.000 0.000 0.269 26 L C 1.914 178.772 176.870 -0.021 0.000 1.034 26 L CA -0.927 53.913 54.840 0.000 0.000 0.806 26 L CB 1.494 43.551 42.059 -0.004 0.000 1.244 26 L HN 0.167 nan 8.230 nan 0.000 0.447 27 R N 1.056 121.551 120.500 -0.009 0.000 2.096 27 R HA -0.141 4.199 4.340 0.000 0.000 0.235 27 R C 2.058 178.339 176.300 -0.032 0.000 1.127 27 R CA 1.467 57.559 56.100 -0.013 0.000 0.968 27 R CB -0.295 30.013 30.300 0.013 0.000 0.861 27 R HN 0.848 nan 8.270 nan 0.000 0.440 28 A N 1.438 124.243 122.820 -0.025 0.000 1.948 28 A HA -0.197 4.123 4.320 0.000 0.000 0.220 28 A C 1.971 179.525 177.584 -0.050 0.000 1.177 28 A CA 1.282 53.301 52.037 -0.030 0.000 0.636 28 A CB -0.305 18.683 19.000 -0.021 0.000 0.815 28 A HN 0.140 nan 8.150 nan 0.000 0.449 29 R N -0.211 120.250 120.500 -0.065 0.000 2.070 29 R HA -0.065 4.275 4.340 0.000 0.000 0.233 29 R C 2.080 178.313 176.300 -0.113 0.000 1.137 29 R CA 1.556 57.601 56.100 -0.092 0.000 0.945 29 R CB -1.080 29.156 30.300 -0.107 0.000 0.845 29 R HN 0.644 nan 8.270 nan 0.000 0.430 30 I N 1.238 121.723 120.570 -0.141 0.000 2.151 30 I HA -0.316 3.854 4.170 0.000 0.000 0.243 30 I C 2.666 178.663 176.117 -0.201 0.000 1.080 30 I CA 1.590 62.751 61.300 -0.231 0.000 1.339 30 I CB -0.635 37.151 38.000 -0.356 0.000 1.039 30 I HN 0.136 nan 8.210 nan 0.000 0.409 31 A N 0.688 123.432 122.820 -0.128 0.000 1.883 31 A HA -0.259 4.061 4.320 0.000 0.000 0.217 31 A C 2.214 179.764 177.584 -0.056 0.000 1.186 31 A CA 2.038 54.031 52.037 -0.073 0.000 0.624 31 A CB -0.700 18.279 19.000 -0.034 0.000 0.822 31 A HN 0.504 nan 8.150 nan 0.000 0.444 32 E N -0.512 119.658 120.200 -0.051 0.000 2.023 32 E HA -0.220 4.130 4.350 0.000 0.000 0.196 32 E C 2.351 178.935 176.600 -0.026 0.000 1.003 32 E CA 1.386 57.768 56.400 -0.030 0.000 0.809 32 E CB -0.277 29.406 29.700 -0.028 0.000 0.755 32 E HN 0.543 nan 8.360 nan 0.000 0.449 33 R N 0.382 120.855 120.500 -0.044 0.000 2.096 33 R HA -0.059 4.281 4.340 0.000 0.000 0.235 33 R C 2.170 178.449 176.300 -0.034 0.000 1.127 33 R CA 0.924 57.009 56.100 -0.025 0.000 0.968 33 R CB -0.176 30.096 30.300 -0.045 0.000 0.861 33 R HN 0.208 nan 8.270 nan 0.000 0.440 34 L N 0.403 121.582 121.223 -0.072 0.000 2.607 34 L HA 0.108 4.448 4.340 0.000 0.000 0.228 34 L C 0.114 176.971 176.870 -0.022 0.000 1.123 34 L CA -0.170 54.638 54.840 -0.054 0.000 0.890 34 L CB -0.060 41.937 42.059 -0.103 0.000 1.103 34 L HN 0.196 nan 8.230 nan 0.000 0.468 35 D N 2.154 122.541 120.400 -0.020 0.000 2.737 35 D HA -0.180 4.460 4.640 0.000 0.000 0.238 35 D C -0.181 176.122 176.300 0.005 0.000 1.157 35 D CA 0.859 54.856 54.000 -0.004 0.000 0.694 35 D CB -0.242 40.560 40.800 0.003 0.000 1.021 35 D HN 0.476 nan 8.370 nan 0.000 0.420 36 Q N -0.366 119.436 119.800 0.005 0.000 2.458 36 Q HA 0.506 4.846 4.340 0.000 0.000 0.282 36 Q C 0.302 176.315 176.000 0.021 0.000 1.106 36 Q CA -0.866 54.952 55.803 0.026 0.000 0.814 36 Q CB 1.736 30.511 28.738 0.062 0.000 1.425 36 Q HN 0.298 nan 8.270 nan 0.000 0.437 37 S N -0.629 115.087 115.700 0.027 0.000 2.593 37 S HA 0.232 4.702 4.470 0.000 0.000 0.269 37 S C 1.139 175.755 174.600 0.026 0.000 1.334 37 S CA -0.108 58.104 58.200 0.021 0.000 1.015 37 S CB 0.931 64.143 63.200 0.019 0.000 0.912 37 S HN 0.834 nan 8.310 nan 0.000 0.541 38 G N 1.593 110.404 108.800 0.018 0.000 2.514 38 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 38 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 38 G C -0.985 173.933 174.900 0.030 0.000 1.198 38 G CA 0.887 45.999 45.100 0.020 0.000 0.780 38 G HN 0.669 nan 8.290 nan 0.000 0.565 39 P HA -0.094 nan 4.420 nan 0.000 0.216 39 P C 2.071 179.390 177.300 0.031 0.000 1.154 39 P CA 1.981 65.094 63.100 0.022 0.000 0.865 39 P CB -0.249 31.460 31.700 0.015 0.000 0.789 40 T N -0.362 114.216 114.554 0.040 0.000 2.674 40 T HA -0.149 4.201 4.350 0.000 0.000 0.265 40 T C 1.810 176.567 174.700 0.095 0.000 1.039 40 T CA 1.919 64.052 62.100 0.054 0.000 1.150 40 T CB -1.245 67.662 68.868 0.064 0.000 0.864 40 T HN 0.056 nan 8.240 nan 0.000 0.427 41 V N 0.388 120.385 119.914 0.139 0.000 2.490 41 V HA -0.120 4.000 4.120 0.000 0.000 0.250 41 V C 2.316 178.510 176.094 0.168 0.000 1.061 41 V CA 1.979 64.427 62.300 0.246 0.000 1.064 41 V CB -1.048 30.868 31.823 0.154 0.000 0.670 41 V HN 0.332 nan 8.190 nan 0.000 0.461 42 S N -0.116 115.635 115.700 0.085 0.000 2.338 42 S HA -0.240 4.230 4.470 0.000 0.000 0.218 42 S C 1.979 176.598 174.600 0.031 0.000 1.032 42 S CA 1.934 60.165 58.200 0.052 0.000 0.999 42 S CB -0.502 62.717 63.200 0.030 0.000 0.905 42 S HN 0.800 nan 8.310 nan 0.000 0.439 43 Q N 0.434 120.243 119.800 0.016 0.000 2.112 43 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 43 Q C 1.962 177.939 176.000 -0.038 0.000 0.987 43 Q CA 1.838 57.636 55.803 -0.009 0.000 0.858 43 Q CB -0.364 28.367 28.738 -0.012 0.000 0.905 43 Q HN 0.486 nan 8.270 nan 0.000 0.420 44 T N 0.289 114.808 114.554 -0.058 0.000 2.708 44 T HA -0.120 4.230 4.350 0.000 0.000 0.266 44 T C 1.886 176.492 174.700 -0.157 0.000 1.037 44 T CA 1.360 63.348 62.100 -0.186 0.000 1.146 44 T CB -0.305 68.318 68.868 -0.410 0.000 0.865 44 T HN 0.112 nan 8.240 nan 0.000 0.435 45 V N 1.480 121.376 119.914 -0.029 0.000 2.332 45 V HA -0.213 3.907 4.120 0.000 0.000 0.248 45 V C 2.706 178.790 176.094 -0.017 0.000 1.055 45 V CA 1.919 64.229 62.300 0.017 0.000 1.038 45 V CB -0.814 31.055 31.823 0.076 0.000 0.651 45 V HN 0.457 nan 8.190 nan 0.000 0.450 46 S N -0.562 115.127 115.700 -0.019 0.000 2.359 46 S HA -0.276 4.194 4.470 0.000 0.000 0.222 46 S C 2.053 176.631 174.600 -0.036 0.000 1.038 46 S CA 1.832 60.019 58.200 -0.023 0.000 1.051 46 S CB -0.423 62.765 63.200 -0.020 0.000 0.944 46 S HN 0.513 nan 8.310 nan 0.000 0.433 47 R N 0.406 120.874 120.500 -0.054 0.000 2.133 47 R HA -0.125 4.215 4.340 0.000 0.000 0.247 47 R C 2.406 178.671 176.300 -0.058 0.000 1.151 47 R CA 1.709 57.772 56.100 -0.061 0.000 0.971 47 R CB -0.448 29.801 30.300 -0.085 0.000 0.866 47 R HN 0.468 nan 8.270 nan 0.000 0.447 48 M N -0.518 119.043 119.600 -0.066 0.000 2.156 48 M HA -0.137 4.344 4.480 0.000 0.000 0.264 48 M C 2.203 178.488 176.300 -0.025 0.000 1.067 48 M CA 1.462 56.733 55.300 -0.047 0.000 1.131 48 M CB -0.235 32.340 32.600 -0.042 0.000 1.368 48 M HN 0.161 nan 8.290 nan 0.000 0.416 49 E N 0.866 121.053 120.200 -0.021 0.000 2.051 49 E HA -0.228 4.122 4.350 0.000 0.000 0.192 49 E C 2.143 178.733 176.600 -0.017 0.000 0.991 49 E CA 1.138 57.528 56.400 -0.016 0.000 0.799 49 E CB -0.039 29.652 29.700 -0.015 0.000 0.748 49 E HN 0.299 nan 8.360 nan 0.000 0.449 50 R N 0.317 120.805 120.500 -0.020 0.000 2.170 50 R HA -0.158 4.183 4.340 0.000 0.000 0.242 50 R C 0.364 176.654 176.300 -0.018 0.000 1.145 50 R CA 1.759 57.848 56.100 -0.019 0.000 0.984 50 R CB -0.001 30.285 30.300 -0.022 0.000 0.869 50 R HN 0.175 nan 8.270 nan 0.000 0.455 51 D N -0.714 119.674 120.400 -0.020 0.000 2.388 51 D HA 0.124 4.764 4.640 0.000 0.000 0.221 51 D C 0.299 176.591 176.300 -0.012 0.000 1.133 51 D CA 0.683 54.673 54.000 -0.018 0.000 0.831 51 D CB 0.626 41.412 40.800 -0.023 0.000 0.962 51 D HN 0.419 nan 8.370 nan 0.000 0.502 52 G N 1.588 110.382 108.800 -0.011 0.000 2.371 52 G HA2 -0.281 3.680 3.960 0.000 0.000 0.299 52 G HA3 -0.281 3.680 3.960 0.000 0.000 0.299 52 G C 0.761 175.660 174.900 -0.003 0.000 1.014 52 G CA 0.206 45.302 45.100 -0.007 0.000 1.097 52 G HN 0.427 nan 8.290 nan 0.000 0.512 53 L N -1.582 119.640 121.223 -0.003 0.000 2.642 53 L HA 0.461 4.801 4.340 0.000 0.000 0.233 53 L C 0.949 177.825 176.870 0.010 0.000 1.077 53 L CA 0.488 55.331 54.840 0.006 0.000 0.879 53 L CB 0.079 42.142 42.059 0.006 0.000 1.151 53 L HN 0.520 nan 8.230 nan 0.000 0.495 54 L N -3.203 118.021 121.223 0.001 0.000 2.892 54 L HA 0.615 4.955 4.340 0.000 0.000 0.269 54 L C -1.263 175.594 176.870 -0.021 0.000 1.058 54 L CA -0.958 53.878 54.840 -0.007 0.000 0.923 54 L CB 1.668 43.730 42.059 0.005 0.000 1.518 54 L HN -0.151 nan 8.230 nan 0.000 0.402 55 R N -0.088 120.385 120.500 -0.044 0.000 2.651 55 R HA 0.790 5.130 4.340 0.000 0.000 0.278 55 R C -1.666 174.580 176.300 -0.089 0.000 1.010 55 R CA -1.040 55.028 56.100 -0.054 0.000 0.896 55 R CB 2.635 32.905 30.300 -0.051 0.000 1.211 55 R HN 0.460 nan 8.270 nan 0.000 0.456 56 V N 2.721 122.594 119.914 -0.068 0.000 2.368 56 V HA 0.344 4.464 4.120 0.000 0.000 0.266 56 V C 0.713 176.761 176.094 -0.077 0.000 1.045 56 V CA -0.382 61.870 62.300 -0.080 0.000 0.899 56 V CB 0.907 32.709 31.823 -0.035 0.000 1.006 56 V HN 0.951 nan 8.190 nan 0.000 0.470 57 A N 4.412 127.154 122.820 -0.131 0.000 2.262 57 A HA 0.581 4.901 4.320 0.000 0.000 0.273 57 A C 1.739 179.342 177.584 0.032 0.000 1.202 57 A CA 0.450 52.458 52.037 -0.047 0.000 0.811 57 A CB -0.314 18.661 19.000 -0.043 0.000 1.159 57 A HN 0.943 nan 8.150 nan 0.000 0.505 58 G N -0.395 108.443 108.800 0.064 0.000 2.421 58 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 58 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 58 G C 0.743 175.681 174.900 0.063 0.000 1.171 58 G CA 1.468 46.599 45.100 0.053 0.000 0.775 58 G HN 0.917 nan 8.290 nan 0.000 0.543 59 D N -1.156 119.306 120.400 0.103 0.000 2.363 59 D HA 0.075 4.715 4.640 0.000 0.000 0.226 59 D C 1.335 177.692 176.300 0.096 0.000 1.020 59 D CA 0.003 54.053 54.000 0.083 0.000 0.892 59 D CB -0.076 40.758 40.800 0.058 0.000 0.900 59 D HN 0.406 nan 8.370 nan 0.000 0.531 60 R N -1.189 119.372 120.500 0.102 0.000 3.854 60 R HA -0.164 4.177 4.340 0.000 0.000 0.430 60 R C -0.181 176.167 176.300 0.080 0.000 1.068 60 R CA 0.868 57.006 56.100 0.063 0.000 1.104 60 R CB -2.860 27.465 30.300 0.042 0.000 1.729 60 R HN 0.684 nan 8.270 nan 0.000 0.533 61 H N 1.462 120.527 119.070 -0.008 0.000 2.551 61 H HA 0.403 4.959 4.556 0.000 0.000 0.358 61 H C 0.060 175.385 175.328 -0.006 0.000 1.151 61 H CA -0.451 55.590 56.048 -0.012 0.000 1.374 61 H CB 0.748 30.500 29.762 -0.018 0.000 1.473 61 H HN 0.084 nan 8.280 nan 0.000 0.574 62 L N 2.075 123.215 121.223 -0.138 0.000 2.290 62 L HA 0.205 4.545 4.340 0.000 0.000 0.284 62 L C 0.267 177.001 176.870 -0.226 0.000 1.078 62 L CA -0.259 54.475 54.840 -0.176 0.000 0.815 62 L CB 0.706 42.736 42.059 -0.049 0.000 1.162 62 L HN 0.634 nan 8.230 nan 0.000 0.435 63 E N 3.400 123.453 120.200 -0.245 0.000 2.165 63 E HA 0.422 4.772 4.350 0.000 0.000 0.266 63 E C -0.957 175.607 176.600 -0.059 0.000 0.889 63 E CA -0.439 55.868 56.400 -0.156 0.000 0.756 63 E CB 1.235 30.820 29.700 -0.192 0.000 1.131 63 E HN 0.401 nan 8.360 nan 0.000 0.411 64 L N 3.466 124.682 121.223 -0.012 0.000 2.426 64 L HA 0.274 4.615 4.340 0.000 0.000 0.271 64 L C 1.004 177.881 176.870 0.012 0.000 1.169 64 L CA -0.308 54.541 54.840 0.015 0.000 0.836 64 L CB 0.707 42.796 42.059 0.051 0.000 1.112 64 L HN 0.664 nan 8.230 nan 0.000 0.465 65 T N -1.796 112.766 114.554 0.013 0.000 2.810 65 T HA 0.098 4.448 4.350 0.000 0.000 0.277 65 T C 0.934 175.646 174.700 0.020 0.000 0.973 65 T CA -0.511 61.595 62.100 0.011 0.000 0.949 65 T CB 1.396 70.267 68.868 0.006 0.000 1.075 65 T HN 0.641 nan 8.240 nan 0.000 0.537 66 E N 0.634 120.844 120.200 0.018 0.000 2.065 66 E HA -0.215 4.135 4.350 0.000 0.000 0.201 66 E C 2.099 178.713 176.600 0.023 0.000 1.016 66 E CA 2.073 58.486 56.400 0.021 0.000 0.818 66 E CB -0.338 29.372 29.700 0.016 0.000 0.749 66 E HN 0.757 nan 8.360 nan 0.000 0.453 67 K N -0.796 119.615 120.400 0.018 0.000 2.002 67 K HA -0.117 4.204 4.320 0.000 0.000 0.209 67 K C 2.213 178.826 176.600 0.022 0.000 1.048 67 K CA 1.551 57.849 56.287 0.017 0.000 0.930 67 K CB -0.742 31.765 32.500 0.011 0.000 0.714 67 K HN 0.266 nan 8.250 nan 0.000 0.438 68 G N 1.286 110.100 108.800 0.024 0.000 2.476 68 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 68 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 68 G C 1.594 176.522 174.900 0.048 0.000 1.164 68 G CA 1.182 46.301 45.100 0.032 0.000 0.768 68 G HN 0.386 nan 8.290 nan 0.000 0.560 69 R N 0.550 121.084 120.500 0.057 0.000 2.075 69 R HA 0.071 4.411 4.340 0.000 0.000 0.232 69 R C 2.905 179.244 176.300 0.065 0.000 1.126 69 R CA 1.469 57.621 56.100 0.087 0.000 0.963 69 R CB -0.444 29.910 30.300 0.091 0.000 0.858 69 R HN 0.278 nan 8.270 nan 0.000 0.435 70 A N 1.380 124.226 122.820 0.043 0.000 1.892 70 A HA -0.206 4.114 4.320 0.000 0.000 0.218 70 A C 2.183 179.774 177.584 0.011 0.000 1.188 70 A CA 1.500 53.553 52.037 0.028 0.000 0.631 70 A CB -0.726 18.287 19.000 0.022 0.000 0.822 70 A HN 0.457 nan 8.150 nan 0.000 0.447 71 L N -0.971 120.259 121.223 0.012 0.000 2.005 71 L HA -0.155 4.185 4.340 0.000 0.000 0.207 71 L C 3.022 179.881 176.870 -0.019 0.000 1.072 71 L CA 1.372 56.214 54.840 0.004 0.000 0.744 71 L CB -0.567 41.501 42.059 0.015 0.000 0.895 71 L HN 0.447 nan 8.230 nan 0.000 0.433 72 A N 0.476 123.288 122.820 -0.013 0.000 1.884 72 A HA -0.301 4.019 4.320 0.000 0.000 0.219 72 A C 2.091 179.539 177.584 -0.226 0.000 1.197 72 A CA 2.329 54.325 52.037 -0.067 0.000 0.637 72 A CB -0.979 18.037 19.000 0.027 0.000 0.827 72 A HN 0.507 nan 8.150 nan 0.000 0.450 73 I N -0.412 120.044 120.570 -0.189 0.000 2.127 73 I HA -0.335 3.835 4.170 0.000 0.000 0.241 73 I C 3.024 179.045 176.117 -0.160 0.000 1.075 73 I CA 1.217 62.375 61.300 -0.236 0.000 1.334 73 I CB -0.527 37.439 38.000 -0.057 0.000 1.040 73 I HN 0.392 nan 8.210 nan 0.000 0.405 74 A N 0.478 123.250 122.820 -0.080 0.000 1.927 74 A HA -0.203 4.117 4.320 0.000 0.000 0.220 74 A C 2.423 179.974 177.584 -0.055 0.000 1.185 74 A CA 2.295 54.304 52.037 -0.047 0.000 0.639 74 A CB -1.078 17.911 19.000 -0.020 0.000 0.820 74 A HN 0.289 nan 8.150 nan 0.000 0.451 75 V N -0.912 118.957 119.914 -0.074 0.000 2.270 75 V HA -0.270 3.850 4.120 0.000 0.000 0.245 75 V C 2.524 178.565 176.094 -0.088 0.000 1.043 75 V CA 2.258 64.514 62.300 -0.072 0.000 1.014 75 V CB -0.703 31.085 31.823 -0.059 0.000 0.645 75 V HN 0.644 nan 8.190 nan 0.000 0.447 76 M N 0.377 119.876 119.600 -0.168 0.000 2.106 76 M HA -0.190 4.290 4.480 0.000 0.000 0.259 76 M C 2.200 178.483 176.300 -0.029 0.000 1.068 76 M CA 1.899 57.110 55.300 -0.150 0.000 1.100 76 M CB -0.785 31.579 32.600 -0.393 0.000 1.351 76 M HN 0.223 nan 8.290 nan 0.000 0.404 77 R N -0.126 120.343 120.500 -0.053 0.000 2.073 77 R HA -0.186 4.155 4.340 0.000 0.000 0.234 77 R C 2.050 178.354 176.300 0.007 0.000 1.134 77 R CA 2.049 58.142 56.100 -0.012 0.000 0.952 77 R CB -0.192 30.098 30.300 -0.016 0.000 0.850 77 R HN 0.422 nan 8.270 nan 0.000 0.433 78 K N -1.011 119.393 120.400 0.007 0.000 2.026 78 K HA -0.219 4.101 4.320 0.000 0.000 0.208 78 K C 2.147 178.759 176.600 0.021 0.000 1.048 78 K CA 1.762 58.060 56.287 0.018 0.000 0.929 78 K CB -0.492 32.017 32.500 0.015 0.000 0.713 78 K HN 0.342 nan 8.250 nan 0.000 0.439 79 H N 1.469 120.495 119.070 -0.073 0.000 2.289 79 H HA -0.097 4.459 4.556 0.000 0.000 0.296 79 H C 1.980 177.275 175.328 -0.056 0.000 1.091 79 H CA 2.002 57.998 56.048 -0.088 0.000 1.274 79 H CB 0.121 29.819 29.762 -0.106 0.000 1.364 79 H HN 0.046 nan 8.280 nan 0.000 0.490 80 R N -0.403 120.038 120.500 -0.099 0.000 2.090 80 R HA 0.005 4.345 4.340 0.000 0.000 0.228 80 R C 2.629 178.876 176.300 -0.088 0.000 1.110 80 R CA 1.154 57.182 56.100 -0.119 0.000 0.973 80 R CB -0.127 30.187 30.300 0.024 0.000 0.869 80 R HN 0.336 nan 8.270 nan 0.000 0.440 81 L N 0.085 121.280 121.223 -0.046 0.000 2.131 81 L HA -0.137 4.203 4.340 0.000 0.000 0.210 81 L C 2.521 179.364 176.870 -0.046 0.000 1.092 81 L CA 1.014 55.840 54.840 -0.023 0.000 0.759 81 L CB -0.424 41.638 42.059 0.005 0.000 0.903 81 L HN 0.267 nan 8.230 nan 0.000 0.435 82 A N -0.095 122.671 122.820 -0.090 0.000 1.872 82 A HA -0.186 4.134 4.320 0.000 0.000 0.214 82 A C 2.129 179.562 177.584 -0.252 0.000 1.187 82 A CA 1.309 53.262 52.037 -0.140 0.000 0.614 82 A CB -0.355 18.557 19.000 -0.147 0.000 0.826 82 A HN 0.414 nan 8.150 nan 0.000 0.442 83 E N -0.529 119.502 120.200 -0.281 0.000 2.118 83 E HA -0.194 4.156 4.350 0.000 0.000 0.195 83 E C 2.310 178.850 176.600 -0.101 0.000 0.992 83 E CA 0.764 57.034 56.400 -0.217 0.000 0.804 83 E CB -0.173 29.422 29.700 -0.175 0.000 0.741 83 E HN 0.364 nan 8.360 nan 0.000 0.458 84 R N 0.638 121.097 120.500 -0.068 0.000 2.075 84 R HA -0.146 4.194 4.340 0.000 0.000 0.230 84 R C 2.533 178.814 176.300 -0.032 0.000 1.140 84 R CA 0.927 57.013 56.100 -0.023 0.000 0.928 84 R CB -0.905 29.390 30.300 -0.008 0.000 0.834 84 R HN 0.181 nan 8.270 nan 0.000 0.429 85 L N 1.562 122.761 121.223 -0.041 0.000 2.043 85 L HA -0.187 4.153 4.340 0.000 0.000 0.212 85 L C 2.239 179.076 176.870 -0.055 0.000 1.075 85 L CA 1.628 56.454 54.840 -0.025 0.000 0.752 85 L CB -0.569 41.497 42.059 0.011 0.000 0.891 85 L HN 0.151 nan 8.230 nan 0.000 0.432 86 L N -2.074 119.065 121.223 -0.139 0.000 2.017 86 L HA -0.211 4.129 4.340 0.000 0.000 0.208 86 L C 2.388 179.217 176.870 -0.069 0.000 1.073 86 L CA 1.217 55.958 54.840 -0.165 0.000 0.745 86 L CB -0.688 41.191 42.059 -0.299 0.000 0.894 86 L HN 0.115 nan 8.230 nan 0.000 0.432 87 V N -0.310 119.581 119.914 -0.037 0.000 2.255 87 V HA -0.245 3.875 4.120 0.000 0.000 0.243 87 V C 2.155 178.256 176.094 0.011 0.000 1.038 87 V CA 1.892 64.201 62.300 0.016 0.000 1.008 87 V CB -0.450 31.412 31.823 0.064 0.000 0.645 87 V HN 0.421 nan 8.190 nan 0.000 0.449 88 D N 0.089 120.492 120.400 0.005 0.000 2.077 88 D HA -0.130 4.510 4.640 0.000 0.000 0.193 88 D C 2.070 178.374 176.300 0.006 0.000 0.989 88 D CA 1.778 55.781 54.000 0.004 0.000 0.831 88 D CB -0.428 40.375 40.800 0.004 0.000 0.979 88 D HN 0.341 nan 8.370 nan 0.000 0.449 89 V N 1.559 121.478 119.914 0.008 0.000 2.326 89 V HA -0.110 4.011 4.120 0.000 0.000 0.238 89 V C 2.501 178.607 176.094 0.021 0.000 1.038 89 V CA 0.619 62.929 62.300 0.017 0.000 1.032 89 V CB -0.295 31.543 31.823 0.026 0.000 0.675 89 V HN 0.096 nan 8.190 nan 0.000 0.467 90 I N 1.166 121.749 120.570 0.021 0.000 2.335 90 I HA -0.085 4.086 4.170 0.000 0.000 0.251 90 I C 1.959 178.088 176.117 0.020 0.000 1.129 90 I CA 1.764 63.082 61.300 0.029 0.000 1.402 90 I CB -1.857 36.158 38.000 0.025 0.000 1.069 90 I HN 0.649 nan 8.210 nan 0.000 0.424 91 G N 1.487 110.293 108.800 0.010 0.000 2.182 91 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 91 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 91 G C -0.000 174.909 174.900 0.016 0.000 1.042 91 G CA 0.199 45.307 45.100 0.013 0.000 0.775 91 G HN 0.324 nan 8.290 nan 0.000 0.501 92 L N 1.870 123.097 121.223 0.006 0.000 2.349 92 L HA 0.618 4.958 4.340 0.000 0.000 0.275 92 L C -1.249 175.642 176.870 0.035 0.000 1.115 92 L CA -2.234 52.611 54.840 0.008 0.000 0.820 92 L CB 0.211 42.251 42.059 -0.031 0.000 1.135 92 L HN 0.049 nan 8.230 nan 0.000 0.445 93 P HA -0.140 nan 4.420 nan 0.000 0.265 93 P C 0.118 177.512 177.300 0.156 0.000 1.187 93 P CA 0.163 63.322 63.100 0.097 0.000 0.766 93 P CB 0.282 32.031 31.700 0.081 0.000 0.820 94 W N 4.006 125.290 121.300 -0.027 0.000 2.290 94 W HA -0.242 4.418 4.660 0.000 0.000 0.328 94 W C 1.962 178.540 176.519 0.098 0.000 1.272 94 W CA 2.415 59.742 57.345 -0.030 0.000 1.262 94 W CB -0.514 28.879 29.460 -0.112 0.000 1.151 94 W HN 0.457 nan 8.180 nan 0.000 0.473 95 E N 0.553 120.902 120.200 0.248 0.000 2.405 95 E HA -0.133 4.218 4.350 0.000 0.000 0.194 95 E C 0.680 177.316 176.600 0.061 0.000 1.149 95 E CA 1.175 57.646 56.400 0.118 0.000 0.933 95 E CB -0.471 29.329 29.700 0.167 0.000 1.028 95 E HN 0.568 nan 8.360 nan 0.000 0.487 96 E N -0.453 119.774 120.200 0.046 0.000 2.535 96 E HA -0.005 4.345 4.350 0.000 0.000 0.216 96 E C 1.904 178.481 176.600 -0.038 0.000 0.845 96 E CA 0.647 57.053 56.400 0.011 0.000 1.306 96 E CB 0.706 30.417 29.700 0.019 0.000 1.291 96 E HN 0.196 nan 8.360 nan 0.000 0.635 97 V N -0.185 119.703 119.914 -0.044 0.000 2.427 97 V HA -0.250 3.871 4.120 0.000 0.000 0.248 97 V C 2.300 178.300 176.094 -0.157 0.000 1.051 97 V CA 2.271 64.497 62.300 -0.123 0.000 1.048 97 V CB -0.790 30.980 31.823 -0.088 0.000 0.666 97 V HN 0.235 nan 8.190 nan 0.000 0.456 98 H N 1.978 120.942 119.070 -0.176 0.000 2.290 98 H HA -0.082 4.474 4.556 0.000 0.000 0.298 98 H C 2.207 177.485 175.328 -0.082 0.000 1.087 98 H CA 2.606 58.538 56.048 -0.194 0.000 1.291 98 H CB -0.627 28.936 29.762 -0.331 0.000 1.369 98 H HN 0.479 nan 8.280 nan 0.000 0.492 99 A N -0.042 122.624 122.820 -0.257 0.000 1.972 99 A HA -0.173 4.147 4.320 0.000 0.000 0.219 99 A C 2.328 179.809 177.584 -0.173 0.000 1.169 99 A CA 1.896 53.797 52.037 -0.227 0.000 0.635 99 A CB -0.503 18.451 19.000 -0.077 0.000 0.810 99 A HN 0.603 nan 8.150 nan 0.000 0.446 100 E N -0.034 120.049 120.200 -0.196 0.000 2.112 100 E HA 0.092 4.443 4.350 0.000 0.000 0.190 100 E C 1.889 178.277 176.600 -0.354 0.000 0.979 100 E CA 1.210 57.476 56.400 -0.224 0.000 0.814 100 E CB -0.344 29.153 29.700 -0.339 0.000 0.762 100 E HN 0.447 nan 8.360 nan 0.000 0.460 101 A N -0.321 122.266 122.820 -0.387 0.000 2.016 101 A HA -0.095 4.225 4.320 0.000 0.000 0.217 101 A C 2.346 179.934 177.584 0.006 0.000 1.162 101 A CA 0.958 52.809 52.037 -0.310 0.000 0.662 101 A CB -0.932 17.770 19.000 -0.497 0.000 0.812 101 A HN 0.481 nan 8.150 nan 0.000 0.450 102 C N -0.827 118.432 119.300 -0.068 0.000 2.437 102 C HA 0.056 4.516 4.460 0.000 0.000 0.283 102 C C 2.757 177.787 174.990 0.067 0.000 1.424 102 C CA 0.910 59.883 59.018 -0.076 0.000 1.782 102 C CB -1.364 26.239 27.740 -0.229 0.000 1.833 102 C HN 0.587 nan 8.230 nan 0.000 0.532 103 R N -1.859 118.725 120.500 0.140 0.000 2.142 103 R HA 0.036 4.376 4.340 0.000 0.000 0.204 103 R C 1.936 178.431 176.300 0.324 0.000 1.059 103 R CA 0.840 57.117 56.100 0.295 0.000 1.055 103 R CB -0.362 30.106 30.300 0.280 0.000 0.976 103 R HN 0.466 nan 8.270 nan 0.000 0.483 104 W N 2.635 123.918 121.300 -0.027 0.000 2.374 104 W HA -0.128 4.532 4.660 0.000 0.000 0.288 104 W C 1.946 178.406 176.519 -0.098 0.000 1.218 104 W CA 1.126 58.446 57.345 -0.041 0.000 1.245 104 W CB -0.525 28.907 29.460 -0.046 0.000 1.126 104 W HN 0.288 nan 8.180 nan 0.000 0.545 105 E N -0.624 119.588 120.200 0.021 0.000 2.331 105 E HA -0.228 4.122 4.350 0.000 0.000 0.199 105 E C 0.929 177.371 176.600 -0.263 0.000 1.008 105 E CA 1.516 57.815 56.400 -0.169 0.000 0.843 105 E CB -0.758 28.763 29.700 -0.298 0.000 0.761 105 E HN 0.374 nan 8.360 nan 0.000 0.507 106 H N 0.318 119.440 119.070 0.087 0.000 2.517 106 H HA 0.167 4.723 4.556 0.000 0.000 0.282 106 H C 1.335 176.676 175.328 0.021 0.000 1.023 106 H CA 0.836 56.910 56.048 0.043 0.000 1.169 106 H CB 1.147 30.929 29.762 0.033 0.000 1.454 106 H HN 0.305 nan 8.280 nan 0.000 0.556 107 V N -4.171 115.789 119.914 0.077 0.000 3.400 107 V HA 0.245 4.365 4.120 0.000 0.000 0.281 107 V C 0.649 176.738 176.094 -0.009 0.000 1.617 107 V CA -0.270 62.041 62.300 0.019 0.000 1.044 107 V CB 0.250 32.054 31.823 -0.032 0.000 0.858 107 V HN -0.029 nan 8.190 nan 0.000 0.425 108 M N 3.666 123.275 119.600 0.015 0.000 2.268 108 M HA 0.345 4.825 4.480 0.000 0.000 0.349 108 M C 0.827 177.134 176.300 0.012 0.000 1.485 108 M CA 0.508 55.819 55.300 0.018 0.000 1.094 108 M CB 1.151 33.788 32.600 0.062 0.000 1.843 108 M HN 0.648 nan 8.290 nan 0.000 0.460 109 S N 1.798 117.498 115.700 0.001 0.000 2.600 109 S HA 0.096 4.567 4.470 0.000 0.000 0.265 109 S C 0.802 175.407 174.600 0.008 0.000 1.325 109 S CA -0.659 57.542 58.200 0.002 0.000 1.002 109 S CB 1.164 64.361 63.200 -0.005 0.000 0.921 109 S HN 0.814 nan 8.310 nan 0.000 0.554 110 E N 0.210 120.414 120.200 0.007 0.000 2.204 110 E HA -0.147 4.203 4.350 0.000 0.000 0.194 110 E C 0.725 177.331 176.600 0.010 0.000 0.989 110 E CA 1.054 57.459 56.400 0.009 0.000 0.824 110 E CB -0.064 29.641 29.700 0.007 0.000 0.756 110 E HN 0.702 nan 8.360 nan 0.000 0.477 111 D N -0.303 120.102 120.400 0.007 0.000 2.084 111 D HA -0.139 4.502 4.640 0.000 0.000 0.196 111 D C 1.943 178.249 176.300 0.011 0.000 0.985 111 D CA 0.946 54.951 54.000 0.007 0.000 0.826 111 D CB -0.296 40.506 40.800 0.003 0.000 0.978 111 D HN 0.030 nan 8.370 nan 0.000 0.456 112 V N 1.347 121.267 119.914 0.011 0.000 2.546 112 V HA -0.242 3.878 4.120 0.000 0.000 0.254 112 V C 2.202 178.313 176.094 0.028 0.000 1.076 112 V CA 1.566 63.877 62.300 0.019 0.000 1.087 112 V CB -0.454 31.380 31.823 0.019 0.000 0.674 112 V HN 0.239 nan 8.190 nan 0.000 0.470 113 E N -0.049 120.167 120.200 0.025 0.000 2.007 113 E HA -0.223 4.127 4.350 0.000 0.000 0.194 113 E C 2.496 179.109 176.600 0.022 0.000 0.999 113 E CA 1.333 57.748 56.400 0.026 0.000 0.811 113 E CB -0.234 29.478 29.700 0.020 0.000 0.762 113 E HN 0.513 nan 8.360 nan 0.000 0.450 114 R N 0.471 120.982 120.500 0.017 0.000 2.136 114 R HA -0.243 4.098 4.340 0.000 0.000 0.242 114 R C 2.510 178.820 176.300 0.017 0.000 1.131 114 R CA 1.980 58.090 56.100 0.015 0.000 0.937 114 R CB -0.399 29.908 30.300 0.012 0.000 0.863 114 R HN 0.019 nan 8.270 nan 0.000 0.435 115 R N 0.875 121.385 120.500 0.017 0.000 2.105 115 R HA -0.111 4.229 4.340 0.000 0.000 0.239 115 R C 2.175 178.488 176.300 0.022 0.000 1.135 115 R CA 1.278 57.389 56.100 0.018 0.000 0.967 115 R CB -0.325 29.985 30.300 0.017 0.000 0.861 115 R HN 0.222 nan 8.270 nan 0.000 0.442 116 L N -0.577 120.663 121.223 0.027 0.000 2.141 116 L HA -0.130 4.210 4.340 0.000 0.000 0.209 116 L C 2.166 179.050 176.870 0.024 0.000 1.094 116 L CA 0.615 55.473 54.840 0.031 0.000 0.763 116 L CB -0.178 41.904 42.059 0.040 0.000 0.908 116 L HN 0.103 nan 8.230 nan 0.000 0.437 117 V N -0.240 119.686 119.914 0.021 0.000 2.295 117 V HA -0.282 3.838 4.120 0.000 0.000 0.246 117 V C 2.543 178.647 176.094 0.016 0.000 1.049 117 V CA 1.582 63.893 62.300 0.018 0.000 1.024 117 V CB -0.413 31.420 31.823 0.017 0.000 0.648 117 V HN 0.387 nan 8.190 nan 0.000 0.447 118 K N -0.201 120.209 120.400 0.016 0.000 2.148 118 K HA -0.013 4.307 4.320 0.000 0.000 0.204 118 K C 1.950 178.558 176.600 0.014 0.000 1.050 118 K CA 0.959 57.254 56.287 0.014 0.000 0.942 118 K CB -0.599 31.909 32.500 0.013 0.000 0.724 118 K HN 0.425 nan 8.250 nan 0.000 0.446 119 V N 1.256 121.180 119.914 0.017 0.000 3.041 119 V HA -0.075 4.045 4.120 0.000 0.000 0.260 119 V C 1.795 177.899 176.094 0.016 0.000 1.105 119 V CA 1.052 63.363 62.300 0.017 0.000 1.125 119 V CB -0.331 31.505 31.823 0.022 0.000 0.730 119 V HN 0.167 nan 8.190 nan 0.000 0.479 120 L N -0.527 120.706 121.223 0.016 0.000 2.808 120 L HA 0.373 4.713 4.340 0.000 0.000 0.246 120 L C 0.238 177.115 176.870 0.012 0.000 1.153 120 L CA -0.011 54.837 54.840 0.014 0.000 0.956 120 L CB -0.417 41.650 42.059 0.014 0.000 1.270 120 L HN 0.392 nan 8.230 nan 0.000 0.528 121 N N 2.211 120.918 118.700 0.012 0.000 2.753 121 N HA -0.191 4.549 4.740 0.000 0.000 0.252 121 N C -0.763 174.754 175.510 0.012 0.000 1.071 121 N CA 0.117 53.173 53.050 0.011 0.000 0.690 121 N CB -0.875 37.618 38.487 0.009 0.000 0.906 121 N HN 0.437 nan 8.380 nan 0.000 0.552 122 N N -2.356 116.352 118.700 0.014 0.000 2.686 122 N HA -0.133 4.607 4.740 0.000 0.000 0.261 122 N C -2.193 173.327 175.510 0.017 0.000 1.001 122 N CA 0.840 53.899 53.050 0.015 0.000 0.764 122 N CB -0.688 37.808 38.487 0.014 0.000 0.898 122 N HN 0.506 nan 8.380 nan 0.000 0.544 123 P HA 0.036 nan 4.420 nan 0.000 0.271 123 P C 0.813 178.128 177.300 0.024 0.000 1.244 123 P CA 0.346 63.458 63.100 0.020 0.000 0.793 123 P CB 0.590 32.302 31.700 0.020 0.000 0.984 124 T N -4.873 109.699 114.554 0.029 0.000 3.087 124 T HA 0.213 4.563 4.350 0.000 0.000 0.283 124 T C 0.545 175.272 174.700 0.044 0.000 0.956 124 T CA 0.168 62.288 62.100 0.034 0.000 0.894 124 T CB -0.399 68.488 68.868 0.031 0.000 1.160 124 T HN 0.713 nan 8.240 nan 0.000 0.532 125 T N -0.001 114.581 114.554 0.048 0.000 2.787 125 T HA 0.717 5.067 4.350 0.000 0.000 0.297 125 T C -0.609 174.135 174.700 0.073 0.000 1.221 125 T CA -0.185 61.954 62.100 0.066 0.000 1.006 125 T CB 1.740 70.649 68.868 0.068 0.000 1.328 125 T HN 0.377 nan 8.240 nan 0.000 0.509 126 S N -0.273 115.491 115.700 0.108 0.000 2.690 126 S HA 0.576 5.046 4.470 0.000 0.000 0.291 126 S C -2.236 172.466 174.600 0.171 0.000 1.138 126 S CA -1.540 56.742 58.200 0.136 0.000 1.013 126 S CB 0.955 64.263 63.200 0.179 0.000 1.053 126 S HN 0.536 nan 8.310 nan 0.000 0.539 127 P HA 0.049 nan 4.420 nan 0.000 0.234 127 P C -0.213 177.076 177.300 -0.019 0.000 1.162 127 P CA 1.003 64.155 63.100 0.086 0.000 0.759 127 P CB -0.248 31.479 31.700 0.045 0.000 0.813 128 F N -2.864 117.185 119.950 0.164 0.000 2.706 128 F HA 0.405 4.932 4.527 0.000 0.000 0.313 128 F C 1.824 177.698 175.800 0.124 0.000 1.096 128 F CA 0.361 58.465 58.000 0.172 0.000 1.219 128 F CB -0.016 38.975 39.000 -0.015 0.000 1.051 128 F HN -0.041 nan 8.300 nan 0.000 0.568 129 G N 0.480 109.417 108.800 0.229 0.000 2.217 129 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 129 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 129 G C 0.021 174.999 174.900 0.130 0.000 0.990 129 G CA -0.174 45.016 45.100 0.151 0.000 0.627 129 G HN 0.400 nan 8.290 nan 0.000 0.522 130 N N 3.129 121.920 118.700 0.151 0.000 2.520 130 N HA 0.495 5.235 4.740 0.000 0.000 0.273 130 N C -2.165 173.410 175.510 0.108 0.000 1.155 130 N CA -0.828 52.294 53.050 0.121 0.000 0.967 130 N CB 1.208 39.769 38.487 0.123 0.000 1.092 130 N HN 0.241 nan 8.380 nan 0.000 0.457 131 P HA 0.052 nan 4.420 nan 0.000 0.271 131 P C -0.465 176.887 177.300 0.086 0.000 1.218 131 P CA 0.108 63.257 63.100 0.083 0.000 0.780 131 P CB 0.803 32.549 31.700 0.075 0.000 0.901 132 I N 5.096 125.706 120.570 0.067 0.000 2.347 132 I HA 0.144 4.314 4.170 0.000 0.000 0.294 132 I C -1.235 174.914 176.117 0.053 0.000 1.090 132 I CA -2.021 59.312 61.300 0.056 0.000 1.314 132 I CB 0.572 38.596 38.000 0.040 0.000 1.423 132 I HN 0.227 nan 8.210 nan 0.000 0.503 133 P HA 0.054 nan 4.420 nan 0.000 0.274 133 P C 0.683 178.002 177.300 0.032 0.000 1.260 133 P CA -0.036 63.101 63.100 0.061 0.000 0.793 133 P CB 0.523 32.269 31.700 0.076 0.000 1.048 134 G N 0.034 108.857 108.800 0.038 0.000 2.449 134 G HA2 -0.273 3.687 3.960 0.000 0.000 0.304 134 G HA3 -0.273 3.687 3.960 0.000 0.000 0.304 134 G C 0.823 175.735 174.900 0.021 0.000 0.962 134 G CA 0.522 45.638 45.100 0.025 0.000 0.943 134 G HN 0.497 nan 8.290 nan 0.000 0.514 135 L N -0.194 121.044 121.223 0.025 0.000 2.217 135 L HA -0.002 4.338 4.340 0.000 0.000 0.211 135 L C 2.798 179.680 176.870 0.020 0.000 1.107 135 L CA 1.730 56.583 54.840 0.022 0.000 0.783 135 L CB -0.179 41.895 42.059 0.025 0.000 0.919 135 L HN 0.617 nan 8.230 nan 0.000 0.442 136 D N -0.365 120.048 120.400 0.021 0.000 2.183 136 D HA -0.202 4.439 4.640 0.000 0.000 0.205 136 D C 1.450 177.760 176.300 0.017 0.000 0.962 136 D CA 0.873 54.884 54.000 0.019 0.000 0.849 136 D CB -0.321 40.491 40.800 0.020 0.000 0.978 136 D HN 0.392 nan 8.370 nan 0.000 0.488 137 E N 1.088 121.298 120.200 0.018 0.000 2.472 137 E HA -0.095 4.255 4.350 0.000 0.000 0.200 137 E C 2.285 178.893 176.600 0.013 0.000 1.046 137 E CA 0.056 56.465 56.400 0.015 0.000 0.871 137 E CB -0.464 29.246 29.700 0.017 0.000 0.806 137 E HN 0.394 nan 8.360 nan 0.000 0.533 138 L N 0.242 121.473 121.223 0.013 0.000 2.102 138 L HA 0.113 4.453 4.340 0.000 0.000 0.202 138 L C 0.860 177.737 176.870 0.011 0.000 1.076 138 L CA 1.504 56.350 54.840 0.012 0.000 0.761 138 L CB 0.050 42.116 42.059 0.012 0.000 0.921 138 L HN 0.372 nan 8.230 nan 0.000 0.444 139 G N -0.475 108.333 108.800 0.012 0.000 2.419 139 G HA2 0.118 4.078 3.960 0.000 0.000 0.228 139 G HA3 0.118 4.078 3.960 0.000 0.000 0.228 139 G C -0.457 174.450 174.900 0.012 0.000 1.177 139 G CA -0.168 44.939 45.100 0.012 0.000 0.876 139 G HN 0.375 nan 8.290 nan 0.000 0.493 140 V N -3.542 116.380 119.914 0.013 0.000 3.877 140 V HA 0.943 5.063 4.120 0.000 0.000 0.322 140 V C 1.480 177.583 176.094 0.015 0.000 1.776 140 V CA 0.254 62.563 62.300 0.014 0.000 0.895 140 V CB 0.123 31.955 31.823 0.014 0.000 0.948 140 V HN 2.268 nan 8.190 nan 0.000 0.476 152 V N 1.853 121.769 119.914 0.004 0.000 3.155 152 V HA 0.755 4.875 4.120 0.000 0.000 0.313 152 V C -0.614 175.477 176.094 -0.005 0.000 1.162 152 V CA -0.981 61.318 62.300 -0.002 0.000 1.048 152 V CB 2.056 33.877 31.823 -0.005 0.000 1.092 152 V HN 0.953 nan 8.190 nan 0.000 0.447 153 R N 0.528 121.018 120.500 -0.016 0.000 2.393 153 R HA 0.574 4.914 4.340 0.000 0.000 0.310 153 R C 0.774 177.043 176.300 -0.053 0.000 0.968 153 R CA -0.737 55.345 56.100 -0.031 0.000 0.867 153 R CB 1.502 31.779 30.300 -0.037 0.000 1.124 153 R HN 0.933 nan 8.270 nan 0.000 0.450 154 L N 2.436 123.629 121.223 -0.050 0.000 2.283 154 L HA -0.275 4.066 4.340 0.000 0.000 0.217 154 L C 1.994 178.819 176.870 -0.075 0.000 1.104 154 L CA 2.143 56.954 54.840 -0.049 0.000 0.772 154 L CB -0.532 41.506 42.059 -0.036 0.000 0.899 154 L HN 0.837 nan 8.230 nan 0.000 0.439 155 T N -4.330 110.134 114.554 -0.151 0.000 2.978 155 T HA -0.115 4.235 4.350 0.000 0.000 0.262 155 T C 1.277 175.926 174.700 -0.085 0.000 1.063 155 T CA 0.413 62.408 62.100 -0.174 0.000 1.140 155 T CB -0.191 68.371 68.868 -0.511 0.000 0.886 155 T HN 0.370 nan 8.240 nan 0.000 0.470 156 E N 0.763 120.919 120.200 -0.073 0.000 2.321 156 E HA 0.269 4.619 4.350 0.000 0.000 0.189 156 E C -0.745 175.842 176.600 -0.022 0.000 1.125 156 E CA -0.310 56.069 56.400 -0.035 0.000 1.005 156 E CB -0.071 29.613 29.700 -0.026 0.000 1.140 156 E HN 0.299 nan 8.360 nan 0.000 0.457 157 L N 2.489 123.699 121.223 -0.022 0.000 2.287 157 L HA 0.297 4.638 4.340 0.000 0.000 0.287 157 L C -2.136 174.729 176.870 -0.009 0.000 1.022 157 L CA -2.456 52.376 54.840 -0.013 0.000 0.814 157 L CB 0.774 42.826 42.059 -0.012 0.000 1.217 157 L HN -0.098 nan 8.230 nan 0.000 0.420 158 P HA 0.158 nan 4.420 nan 0.000 0.267 158 P C -0.709 176.589 177.300 -0.004 0.000 1.200 158 P CA -0.288 62.809 63.100 -0.005 0.000 0.772 158 P CB 0.850 32.547 31.700 -0.004 0.000 0.855 159 A N 1.774 124.592 122.820 -0.004 0.000 2.250 159 A HA 0.700 5.020 4.320 0.000 0.000 0.283 159 A C 1.030 178.612 177.584 -0.002 0.000 1.206 159 A CA 0.472 52.508 52.037 -0.003 0.000 0.840 159 A CB -0.374 18.623 19.000 -0.004 0.000 1.220 159 A HN 0.886 nan 8.150 nan 0.000 0.505 160 G N -1.330 107.470 108.800 -0.001 0.000 2.952 160 G HA2 -0.002 3.958 3.960 0.000 0.000 0.226 160 G HA3 -0.002 3.958 3.960 0.000 0.000 0.226 160 G C 0.518 175.418 174.900 0.000 0.000 1.462 160 G CA 0.520 45.620 45.100 -0.001 0.000 1.157 160 G HN 1.863 nan 8.290 nan 0.000 0.544 161 S N 2.734 118.434 115.700 0.000 0.000 2.525 161 S HA 0.685 5.155 4.470 0.000 0.000 0.278 161 S C -1.805 172.796 174.600 0.002 0.000 1.234 161 S CA -0.462 57.738 58.200 0.001 0.000 1.058 161 S CB 1.030 64.230 63.200 0.001 0.000 0.983 161 S HN 0.468 nan 8.310 nan 0.000 0.495 162 P HA 0.090 nan 4.420 nan 0.000 0.272 162 P C -1.300 176.002 177.300 0.003 0.000 1.225 162 P CA -0.210 62.892 63.100 0.003 0.000 0.800 162 P CB 0.357 32.060 31.700 0.004 0.000 0.894 163 V N -0.260 119.655 119.914 0.003 0.000 2.888 163 V HA 0.580 4.700 4.120 0.000 0.000 0.309 163 V C -0.365 175.730 176.094 0.003 0.000 1.114 163 V CA -0.969 61.333 62.300 0.002 0.000 0.940 163 V CB 2.032 33.855 31.823 0.001 0.000 1.021 163 V HN 0.658 nan 8.190 nan 0.000 0.426 164 A N 3.850 126.672 122.820 0.002 0.000 2.320 164 A HA 0.869 5.190 4.320 0.000 0.000 0.287 164 A C -0.292 177.294 177.584 0.002 0.000 1.181 164 A CA -0.215 51.824 52.037 0.003 0.000 0.831 164 A CB 0.723 19.724 19.000 0.002 0.000 1.102 164 A HN 1.639 nan 8.150 nan 0.000 0.513 165 V N 0.136 120.052 119.914 0.002 0.000 3.202 165 V HA 0.849 4.970 4.120 0.000 0.000 0.306 165 V C -0.729 175.367 176.094 0.002 0.000 1.283 165 V CA -0.807 61.495 62.300 0.003 0.000 1.065 165 V CB 1.304 33.129 31.823 0.003 0.000 1.079 165 V HN 1.200 nan 8.190 nan 0.000 0.448 166 V N 1.603 121.520 119.914 0.003 0.000 2.407 166 V HA 0.573 4.693 4.120 0.000 0.000 0.291 166 V C -0.106 175.992 176.094 0.008 0.000 1.018 166 V CA -0.462 61.839 62.300 0.002 0.000 0.842 166 V CB 1.635 33.459 31.823 0.000 0.000 0.996 166 V HN 0.960 nan 8.190 nan 0.000 0.426 167 V N 9.153 129.072 119.914 0.008 0.000 2.509 167 V HA 0.161 4.282 4.120 0.000 0.000 0.297 167 V C 1.387 177.498 176.094 0.028 0.000 1.014 167 V CA 0.461 62.774 62.300 0.021 0.000 1.127 167 V CB 0.390 32.226 31.823 0.023 0.000 0.925 167 V HN 0.910 nan 8.190 nan 0.000 0.480 168 R N 2.667 123.190 120.500 0.038 0.000 2.225 168 R HA 0.282 4.623 4.340 0.000 0.000 0.194 168 R C 0.333 176.675 176.300 0.070 0.000 0.949 168 R CA 0.471 56.597 56.100 0.044 0.000 1.088 168 R CB 0.572 30.893 30.300 0.035 0.000 1.106 168 R HN 0.733 nan 8.270 nan 0.000 0.566 169 Q N 0.148 119.995 119.800 0.078 0.000 2.379 169 Q HA 0.507 4.847 4.340 0.000 0.000 0.278 169 Q C -1.194 174.877 176.000 0.118 0.000 1.068 169 Q CA -0.533 55.333 55.803 0.105 0.000 0.816 169 Q CB 3.129 31.917 28.738 0.082 0.000 1.387 169 Q HN -0.025 nan 8.270 nan 0.000 0.413 170 L N 2.356 123.674 121.223 0.158 0.000 2.462 170 L HA 0.306 4.646 4.340 0.000 0.000 0.255 170 L C -0.075 176.822 176.870 0.045 0.000 1.076 170 L CA -0.632 54.289 54.840 0.136 0.000 0.920 170 L CB 1.441 43.662 42.059 0.270 0.000 1.214 170 L HN 0.751 nan 8.230 nan 0.000 0.472 171 T N -2.841 111.721 114.554 0.014 0.000 2.903 171 T HA 0.041 4.391 4.350 0.000 0.000 0.314 171 T C 1.285 175.905 174.700 -0.134 0.000 1.078 171 T CA -0.682 61.404 62.100 -0.023 0.000 1.114 171 T CB 1.231 70.110 68.868 0.019 0.000 0.987 171 T HN 0.413 nan 8.240 nan 0.000 0.548 172 E N 0.916 121.018 120.200 -0.163 0.000 2.164 172 E HA -0.319 4.031 4.350 0.000 0.000 0.206 172 E C 1.702 178.130 176.600 -0.287 0.000 1.032 172 E CA 2.224 58.437 56.400 -0.312 0.000 0.832 172 E CB -0.752 28.866 29.700 -0.137 0.000 0.742 172 E HN 0.956 nan 8.360 nan 0.000 0.460 173 H N 0.603 119.555 119.070 -0.196 0.000 2.353 173 H HA -0.083 4.473 4.556 0.000 0.000 0.298 173 H C 2.087 177.313 175.328 -0.170 0.000 1.103 173 H CA 1.761 57.719 56.048 -0.151 0.000 1.293 173 H CB -0.308 29.397 29.762 -0.094 0.000 1.372 173 H HN 0.073 nan 8.280 nan 0.000 0.501 174 V N 0.265 120.031 119.914 -0.247 0.000 2.453 174 V HA -0.197 3.923 4.120 0.000 0.000 0.247 174 V C 1.928 177.826 176.094 -0.327 0.000 1.048 174 V CA 2.037 64.175 62.300 -0.269 0.000 1.049 174 V CB -0.344 31.408 31.823 -0.119 0.000 0.672 174 V HN 0.563 nan 8.190 nan 0.000 0.457 175 Q N 0.014 119.515 119.800 -0.498 0.000 2.234 175 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 175 Q C 2.164 177.862 176.000 -0.503 0.000 0.980 175 Q CA 1.552 56.917 55.803 -0.730 0.000 0.869 175 Q CB -0.580 27.300 28.738 -1.430 0.000 0.912 175 Q HN 0.780 nan 8.270 nan 0.000 0.436 176 G N 1.423 109.973 108.800 -0.416 0.000 2.511 176 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 176 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 176 G C 0.507 175.329 174.900 -0.130 0.000 1.218 176 G CA 0.601 45.598 45.100 -0.172 0.000 0.788 176 G HN 0.269 nan 8.290 nan 0.000 0.560 177 D N 0.662 120.950 120.400 -0.187 0.000 2.357 177 D HA 0.052 4.693 4.640 0.000 0.000 0.265 177 D C 1.552 177.807 176.300 -0.076 0.000 1.334 177 D CA -0.260 53.669 54.000 -0.119 0.000 0.984 177 D CB 0.130 40.849 40.800 -0.135 0.000 1.077 177 D HN 0.210 nan 8.370 nan 0.000 0.514 178 I N 3.150 123.696 120.570 -0.039 0.000 2.286 178 I HA -0.264 3.907 4.170 0.000 0.000 0.248 178 I C 1.198 177.321 176.117 0.009 0.000 1.115 178 I CA 1.166 62.460 61.300 -0.010 0.000 1.392 178 I CB 0.263 38.267 38.000 0.007 0.000 1.065 178 I HN 0.302 nan 8.210 nan 0.000 0.418 179 D N 0.630 121.033 120.400 0.004 0.000 2.149 179 D HA -0.213 4.427 4.640 0.000 0.000 0.198 179 D C 1.997 178.309 176.300 0.021 0.000 0.990 179 D CA 1.426 55.435 54.000 0.015 0.000 0.839 179 D CB -0.159 40.646 40.800 0.008 0.000 0.948 179 D HN 0.360 nan 8.370 nan 0.000 0.460 180 L N 0.644 121.871 121.223 0.006 0.000 2.095 180 L HA 0.000 4.340 4.340 0.000 0.000 0.204 180 L C 2.047 178.943 176.870 0.045 0.000 1.080 180 L CA 0.986 55.834 54.840 0.013 0.000 0.759 180 L CB -0.480 41.569 42.059 -0.017 0.000 0.914 180 L HN -0.153 nan 8.230 nan 0.000 0.439 181 I N -0.520 120.073 120.570 0.038 0.000 2.567 181 I HA -0.222 3.948 4.170 0.000 0.000 0.257 181 I C 2.025 178.261 176.117 0.199 0.000 1.184 181 I CA 1.605 62.968 61.300 0.105 0.000 1.451 181 I CB -0.514 37.497 38.000 0.019 0.000 1.089 181 I HN 0.323 nan 8.210 nan 0.000 0.441 182 T N 0.271 114.905 114.554 0.133 0.000 2.770 182 T HA -0.062 4.288 4.350 0.000 0.000 0.258 182 T C 2.052 176.817 174.700 0.109 0.000 1.039 182 T CA 0.917 63.101 62.100 0.140 0.000 1.143 182 T CB -0.111 68.812 68.868 0.091 0.000 0.866 182 T HN 0.297 nan 8.240 nan 0.000 0.428 183 R N 0.860 121.405 120.500 0.076 0.000 2.083 183 R HA -0.023 4.317 4.340 0.000 0.000 0.237 183 R C 2.466 178.793 176.300 0.045 0.000 1.137 183 R CA 1.146 57.276 56.100 0.051 0.000 0.951 183 R CB -0.866 29.458 30.300 0.040 0.000 0.851 183 R HN 0.383 nan 8.270 nan 0.000 0.434 184 L N 0.815 122.083 121.223 0.076 0.000 2.127 184 L HA -0.206 4.134 4.340 0.000 0.000 0.211 184 L C 2.705 179.595 176.870 0.033 0.000 1.089 184 L CA 1.400 56.283 54.840 0.072 0.000 0.757 184 L CB -0.432 41.712 42.059 0.142 0.000 0.899 184 L HN 0.227 nan 8.230 nan 0.000 0.434 185 K N 0.159 120.607 120.400 0.079 0.000 2.031 185 K HA -0.161 4.159 4.320 0.000 0.000 0.205 185 K C 1.638 178.168 176.600 -0.116 0.000 1.049 185 K CA 1.532 57.785 56.287 -0.056 0.000 0.939 185 K CB 0.065 32.595 32.500 0.050 0.000 0.717 185 K HN 0.172 nan 8.250 nan 0.000 0.438 186 D N 0.567 120.939 120.400 -0.048 0.000 2.149 186 D HA -0.147 4.493 4.640 0.000 0.000 0.198 186 D C 1.355 177.557 176.300 -0.163 0.000 0.990 186 D CA 1.371 55.339 54.000 -0.052 0.000 0.839 186 D CB -0.111 40.697 40.800 0.013 0.000 0.948 186 D HN 0.337 nan 8.370 nan 0.000 0.460 187 A N -0.550 122.154 122.820 -0.193 0.000 2.278 187 A HA 0.452 4.772 4.320 0.000 0.000 0.212 187 A C 1.828 179.089 177.584 -0.539 0.000 1.213 187 A CA 0.911 52.729 52.037 -0.364 0.000 0.840 187 A CB -0.444 18.489 19.000 -0.112 0.000 0.866 187 A HN 0.236 nan 8.150 nan 0.000 0.489 188 G N -1.214 107.327 108.800 -0.431 0.000 2.196 188 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 188 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 188 G C 0.379 175.151 174.900 -0.212 0.000 0.975 188 G CA 0.365 45.263 45.100 -0.338 0.000 0.648 188 G HN 0.908 nan 8.290 nan 0.000 0.538 189 V N 1.744 121.569 119.914 -0.148 0.000 2.382 189 V HA 0.419 4.539 4.120 0.000 0.000 0.250 189 V C 1.009 177.079 176.094 -0.039 0.000 1.069 189 V CA 0.579 62.840 62.300 -0.066 0.000 1.130 189 V CB -0.133 31.680 31.823 -0.015 0.000 1.165 189 V HN 1.283 nan 8.190 nan 0.000 0.483 190 V N 3.124 122.993 119.914 -0.075 0.000 3.181 190 V HA 0.749 4.870 4.120 0.000 0.000 0.307 190 V C -2.993 173.077 176.094 -0.041 0.000 1.310 190 V CA -2.976 59.282 62.300 -0.070 0.000 1.067 190 V CB 2.289 33.926 31.823 -0.310 0.000 1.081 190 V HN 0.412 nan 8.190 nan 0.000 0.453 191 P HA 0.169 nan 4.420 nan 0.000 0.264 191 P C -0.557 176.722 177.300 -0.034 0.000 1.183 191 P CA 0.837 63.938 63.100 0.001 0.000 0.763 191 P CB -0.122 31.591 31.700 0.021 0.000 0.807 192 N N -0.000 118.689 118.700 -0.017 0.000 2.681 192 N HA -0.150 4.590 4.740 0.000 0.000 0.259 192 N C -0.783 174.705 175.510 -0.037 0.000 1.066 192 N CA 1.284 54.320 53.050 -0.024 0.000 0.717 192 N CB -1.373 37.096 38.487 -0.030 0.000 0.885 192 N HN 0.530 nan 8.380 nan 0.000 0.547 193 A N 1.110 123.912 122.820 -0.030 0.000 2.402 193 A HA 0.550 4.871 4.320 0.000 0.000 0.291 193 A C 0.156 177.728 177.584 -0.020 0.000 1.051 193 A CA -0.681 51.335 52.037 -0.036 0.000 0.716 193 A CB 1.428 20.395 19.000 -0.056 0.000 1.223 193 A HN 0.273 nan 8.150 nan 0.000 0.425 194 R N 0.988 121.479 120.500 -0.015 0.000 2.389 194 R HA 0.532 4.872 4.340 0.000 0.000 0.295 194 R C -0.724 175.574 176.300 -0.003 0.000 1.075 194 R CA 0.183 56.279 56.100 -0.007 0.000 1.005 194 R CB 1.195 31.493 30.300 -0.004 0.000 0.987 194 R HN 0.610 nan 8.270 nan 0.000 0.452 195 V N 1.923 121.837 119.914 -0.000 0.000 3.264 195 V HA 0.385 4.505 4.120 0.000 0.000 0.294 195 V C -1.140 174.957 176.094 0.005 0.000 1.429 195 V CA -0.533 61.770 62.300 0.004 0.000 1.053 195 V CB 2.834 34.657 31.823 0.000 0.000 1.128 195 V HN 0.950 nan 8.190 nan 0.000 0.452 196 T N 1.304 115.863 114.554 0.008 0.000 2.855 196 T HA 0.849 5.199 4.350 0.000 0.000 0.281 196 T C -0.623 174.082 174.700 0.008 0.000 1.007 196 T CA -0.297 61.807 62.100 0.007 0.000 1.009 196 T CB 1.461 70.333 68.868 0.008 0.000 0.983 196 T HN 1.645 nan 8.240 nan 0.000 0.455 197 V N -0.485 119.433 119.914 0.007 0.000 2.789 197 V HA 0.849 4.969 4.120 0.000 0.000 0.311 197 V C -0.806 175.291 176.094 0.006 0.000 1.073 197 V CA -1.005 61.300 62.300 0.007 0.000 0.921 197 V CB 1.626 33.452 31.823 0.006 0.000 1.009 197 V HN 1.201 nan 8.190 nan 0.000 0.426 198 E N 1.555 121.760 120.200 0.008 0.000 2.275 198 E HA 0.473 4.823 4.350 0.000 0.000 0.270 198 E C -0.844 175.761 176.600 0.008 0.000 0.882 198 E CA -0.636 55.768 56.400 0.007 0.000 0.758 198 E CB 2.235 31.939 29.700 0.007 0.000 1.195 198 E HN 0.849 nan 8.360 nan 0.000 0.419 199 T N 3.095 117.653 114.554 0.007 0.000 2.829 199 T HA 0.024 4.374 4.350 0.000 0.000 0.293 199 T C 0.241 174.946 174.700 0.009 0.000 0.970 199 T CA 0.411 62.516 62.100 0.009 0.000 1.168 199 T CB 0.845 69.716 68.868 0.004 0.000 0.911 199 T HN 0.389 nan 8.240 nan 0.000 0.535 200 T N 3.798 118.361 114.554 0.014 0.000 2.816 200 T HA 0.233 4.583 4.350 0.000 0.000 0.282 200 T C -1.116 173.589 174.700 0.007 0.000 0.993 200 T CA -1.897 60.210 62.100 0.013 0.000 0.994 200 T CB 0.568 69.447 68.868 0.019 0.000 1.025 200 T HN 0.291 nan 8.240 nan 0.000 0.529 201 P HA 0.054 nan 4.420 nan 0.000 0.214 201 P C 0.787 178.084 177.300 -0.005 0.000 1.163 201 P CA 0.693 63.793 63.100 -0.001 0.000 0.883 201 P CB -0.135 31.565 31.700 0.001 0.000 0.788 202 G N -1.006 107.795 108.800 0.001 0.000 3.284 202 G HA2 0.302 4.262 3.960 0.000 0.000 0.251 202 G HA3 0.302 4.262 3.960 0.000 0.000 0.251 202 G C 1.081 175.979 174.900 -0.003 0.000 0.913 202 G CA 0.193 45.291 45.100 -0.002 0.000 1.947 202 G HN 0.419 nan 8.290 nan 0.000 0.635 203 G N -0.445 108.340 108.800 -0.025 0.000 2.219 203 G HA2 -0.190 3.771 3.960 0.000 0.000 0.271 203 G HA3 -0.190 3.771 3.960 0.000 0.000 0.271 203 G C 1.031 175.975 174.900 0.073 0.000 0.991 203 G CA 0.867 45.945 45.100 -0.037 0.000 0.685 203 G HN 1.094 nan 8.290 nan 0.000 0.531 204 G N -1.769 107.072 108.800 0.068 0.000 2.489 204 G HA2 0.621 4.581 3.960 0.000 0.000 0.271 204 G HA3 0.621 4.581 3.960 0.000 0.000 0.271 204 G C -0.570 174.363 174.900 0.056 0.000 1.427 204 G CA 0.241 45.392 45.100 0.084 0.000 1.057 204 G HN 1.099 nan 8.290 nan 0.000 0.532 205 V N -1.211 118.728 119.914 0.041 0.000 2.924 205 V HA 0.461 4.581 4.120 0.000 0.000 0.300 205 V C -0.644 175.463 176.094 0.022 0.000 1.227 205 V CA -0.686 61.629 62.300 0.026 0.000 0.954 205 V CB 2.223 34.057 31.823 0.018 0.000 1.055 205 V HN 0.805 nan 8.190 nan 0.000 0.429 206 T N 5.492 120.057 114.554 0.018 0.000 2.779 206 T HA 0.670 5.020 4.350 0.000 0.000 0.280 206 T C -0.343 174.366 174.700 0.015 0.000 0.987 206 T CA -0.183 61.927 62.100 0.017 0.000 0.966 206 T CB 0.927 69.805 68.868 0.016 0.000 0.933 206 T HN 0.412 nan 8.240 nan 0.000 0.442 207 I N 2.988 123.568 120.570 0.017 0.000 2.336 207 I HA 0.391 4.561 4.170 0.000 0.000 0.292 207 I C -0.316 175.812 176.117 0.018 0.000 0.991 207 I CA -1.028 60.281 61.300 0.015 0.000 1.227 207 I CB 1.512 39.520 38.000 0.014 0.000 1.366 207 I HN 0.248 nan 8.210 nan 0.000 0.466 208 V N 7.581 127.505 119.914 0.017 0.000 2.311 208 V HA 0.316 4.436 4.120 0.000 0.000 0.275 208 V C -0.057 176.054 176.094 0.028 0.000 1.022 208 V CA -0.446 61.868 62.300 0.022 0.000 0.830 208 V CB 0.830 32.664 31.823 0.018 0.000 1.012 208 V HN 0.417 nan 8.190 nan 0.000 0.452 209 I N 8.053 128.648 120.570 0.042 0.000 2.304 209 I HA 0.342 4.512 4.170 0.000 0.000 0.291 209 I C -1.879 174.296 176.117 0.097 0.000 1.018 209 I CA -2.329 59.007 61.300 0.061 0.000 1.260 209 I CB 1.148 39.183 38.000 0.058 0.000 1.390 209 I HN 0.408 nan 8.210 nan 0.000 0.475 210 P HA 0.130 nan 4.420 nan 0.000 0.263 210 P C 0.822 178.172 177.300 0.083 0.000 1.247 210 P CA 0.604 63.740 63.100 0.059 0.000 0.876 210 P CB 0.645 32.367 31.700 0.037 0.000 0.928 211 G N 3.067 111.881 108.800 0.023 0.000 2.436 211 G HA2 -0.135 3.825 3.960 0.000 0.000 0.204 211 G HA3 -0.135 3.825 3.960 0.000 0.000 0.204 211 G C -0.208 174.521 174.900 -0.285 0.000 1.026 211 G CA -0.421 44.597 45.100 -0.136 0.000 0.658 211 G HN 0.627 nan 8.290 nan 0.000 0.499 212 H N 1.227 120.291 119.070 -0.009 0.000 2.670 212 H HA 0.689 5.245 4.556 0.000 0.000 0.361 212 H C 0.094 175.421 175.328 -0.002 0.000 1.169 212 H CA -0.827 55.217 56.048 -0.007 0.000 1.198 212 H CB 0.782 30.539 29.762 -0.009 0.000 1.700 212 H HN 0.153 nan 8.280 nan 0.000 0.542 213 E N 1.180 121.453 120.200 0.122 0.000 2.485 213 E HA -0.090 4.260 4.350 0.000 0.000 0.266 213 E C 0.053 176.692 176.600 0.065 0.000 1.090 213 E CA 0.256 56.697 56.400 0.069 0.000 0.987 213 E CB 0.490 30.223 29.700 0.056 0.000 0.974 213 E HN 0.478 nan 8.360 nan 0.000 0.455 214 N N 0.072 118.797 118.700 0.043 0.000 2.424 214 N HA 0.207 4.947 4.740 0.000 0.000 0.257 214 N C -0.695 174.834 175.510 0.031 0.000 1.250 214 N CA -0.247 52.824 53.050 0.035 0.000 0.946 214 N CB 1.208 39.711 38.487 0.026 0.000 1.175 214 N HN 0.167 nan 8.380 nan 0.000 0.477 215 V N 0.565 120.494 119.914 0.026 0.000 2.612 215 V HA 0.378 4.498 4.120 0.000 0.000 0.301 215 V C -0.972 175.135 176.094 0.022 0.000 1.059 215 V CA -0.382 61.932 62.300 0.024 0.000 0.886 215 V CB 1.671 33.508 31.823 0.022 0.000 1.007 215 V HN 0.661 nan 8.190 nan 0.000 0.426 216 T N 8.214 122.782 114.554 0.022 0.000 2.794 216 T HA 0.642 4.993 4.350 0.000 0.000 0.280 216 T C -0.470 174.244 174.700 0.024 0.000 0.987 216 T CA -0.296 61.818 62.100 0.023 0.000 0.993 216 T CB 1.206 70.088 68.868 0.023 0.000 0.939 216 T HN 0.550 nan 8.240 nan 0.000 0.449 217 L N 4.626 125.865 121.223 0.026 0.000 2.317 217 L HA 0.483 4.823 4.340 0.000 0.000 0.281 217 L C -2.306 174.590 176.870 0.043 0.000 1.024 217 L CA -2.457 52.400 54.840 0.028 0.000 0.810 217 L CB 1.654 43.727 42.059 0.023 0.000 1.240 217 L HN 0.333 nan 8.230 nan 0.000 0.427 218 P HA 0.050 nan 4.420 nan 0.000 0.272 218 P C 0.272 177.637 177.300 0.109 0.000 1.240 218 P CA -0.260 62.888 63.100 0.079 0.000 0.791 218 P CB 0.543 32.287 31.700 0.073 0.000 0.978 219 H N 1.601 120.704 119.070 0.055 0.000 2.357 219 H HA -0.240 4.316 4.556 0.000 0.000 0.296 219 H C 1.650 177.070 175.328 0.154 0.000 1.108 219 H CA 2.622 58.715 56.048 0.075 0.000 1.273 219 H CB -0.128 29.681 29.762 0.078 0.000 1.367 219 H HN 0.577 nan 8.280 nan 0.000 0.498 220 E N -0.440 119.781 120.200 0.034 0.000 2.031 220 E HA -0.202 4.148 4.350 0.000 0.000 0.193 220 E C 1.991 178.640 176.600 0.082 0.000 0.994 220 E CA 1.492 57.901 56.400 0.015 0.000 0.800 220 E CB -0.258 29.493 29.700 0.084 0.000 0.752 220 E HN 0.338 nan 8.360 nan 0.000 0.447 221 M N 0.959 120.616 119.600 0.095 0.000 2.213 221 M HA -0.017 4.463 4.480 0.000 0.000 0.263 221 M C 2.475 178.804 176.300 0.049 0.000 1.062 221 M CA 1.607 56.958 55.300 0.085 0.000 1.105 221 M CB -1.142 31.473 32.600 0.025 0.000 1.385 221 M HN 0.387 nan 8.290 nan 0.000 0.417 222 A N -0.841 121.981 122.820 0.003 0.000 1.933 222 A HA -0.192 4.129 4.320 0.000 0.000 0.218 222 A C 1.995 179.533 177.584 -0.077 0.000 1.175 222 A CA 1.375 53.387 52.037 -0.042 0.000 0.628 222 A CB -1.076 17.886 19.000 -0.064 0.000 0.814 222 A HN 0.487 nan 8.150 nan 0.000 0.444 223 H N -0.614 118.369 119.070 -0.145 0.000 2.489 223 H HA -0.015 4.541 4.556 0.000 0.000 0.295 223 H C 1.846 177.138 175.328 -0.060 0.000 1.082 223 H CA 1.252 57.218 56.048 -0.137 0.000 1.295 223 H CB 0.020 29.656 29.762 -0.209 0.000 1.380 223 H HN 0.495 nan 8.280 nan 0.000 0.548 224 A N 0.702 123.577 122.820 0.091 0.000 2.415 224 A HA 0.326 4.646 4.320 0.000 0.000 0.248 224 A C 0.190 177.801 177.584 0.045 0.000 1.299 224 A CA -0.064 52.018 52.037 0.075 0.000 0.899 224 A CB 0.246 19.319 19.000 0.121 0.000 0.997 224 A HN 0.017 nan 8.150 nan 0.000 0.506 225 V N 0.687 120.618 119.914 0.029 0.000 2.482 225 V HA 0.278 4.398 4.120 0.000 0.000 0.295 225 V C -0.444 175.662 176.094 0.020 0.000 1.026 225 V CA -0.772 61.546 62.300 0.031 0.000 0.856 225 V CB 1.724 33.564 31.823 0.028 0.000 1.001 225 V HN 0.398 nan 8.190 nan 0.000 0.424 226 K N 3.405 123.823 120.400 0.031 0.000 2.138 226 K HA 0.863 5.183 4.320 0.000 0.000 0.263 226 K C -0.605 176.010 176.600 0.025 0.000 0.965 226 K CA -0.604 55.696 56.287 0.023 0.000 0.868 226 K CB 2.358 34.875 32.500 0.028 0.000 1.083 226 K HN 0.616 nan 8.250 nan 0.000 0.443 227 V N -1.634 118.289 119.914 0.015 0.000 3.167 227 V HA 0.525 4.645 4.120 0.000 0.000 0.310 227 V C -1.198 174.903 176.094 0.011 0.000 1.207 227 V CA -0.984 61.325 62.300 0.015 0.000 1.059 227 V CB 1.952 33.782 31.823 0.010 0.000 1.079 227 V HN 0.862 nan 8.190 nan 0.000 0.446 228 E N 0.536 120.741 120.200 0.009 0.000 2.176 228 E HA 0.409 4.759 4.350 0.000 0.000 0.267 228 E C -0.792 175.811 176.600 0.005 0.000 0.893 228 E CA -0.789 55.615 56.400 0.007 0.000 0.761 228 E CB 1.763 31.468 29.700 0.008 0.000 1.133 228 E HN 0.693 nan 8.360 nan 0.000 0.409 229 K N 3.067 123.469 120.400 0.003 0.000 2.245 229 K HA 0.168 4.489 4.320 0.000 0.000 0.281 229 K C -0.787 175.814 176.600 0.002 0.000 1.079 229 K CA 0.087 56.376 56.287 0.002 0.000 1.000 229 K CB 0.439 32.939 32.500 0.001 0.000 1.038 229 K HN 0.239 nan 8.250 nan 0.000 0.430 230 V N 0.000 119.915 119.914 0.002 0.000 2.409 230 V HA 0.000 4.120 4.120 0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.001 0.000 1.235 230 V CB 0.000 31.824 31.823 0.001 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556