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_D 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 0.000 176.290 176.300 -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 -0.011 0.000 1.302 2 N N 0.622 119.312 118.700 -0.015 0.000 4.937 2 N HA 0.066 4.806 4.740 -0.000 0.000 0.165 2 N C -0.485 175.014 175.510 -0.019 0.000 1.017 2 N CA 0.385 53.422 53.050 -0.021 0.000 1.167 2 N CB 1.692 40.157 38.487 -0.037 0.000 1.558 2 N HN 0.395 nan 8.380 nan 0.000 0.908 3 E N 3.097 123.290 120.200 -0.011 0.000 2.035 3 E HA -0.122 4.228 4.350 -0.000 0.000 0.204 3 E C 1.373 177.965 176.600 -0.013 0.000 1.025 3 E CA 2.149 58.546 56.400 -0.004 0.000 0.835 3 E CB -0.179 29.523 29.700 0.003 0.000 0.764 3 E HN 0.692 nan 8.360 nan 0.000 0.457 4 L N -1.089 120.115 121.223 -0.031 0.000 2.291 4 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 4 L C 1.535 178.287 176.870 -0.196 0.000 1.120 4 L CA 0.709 55.504 54.840 -0.074 0.000 0.799 4 L CB -0.011 42.016 42.059 -0.054 0.000 0.925 4 L HN 0.149 nan 8.230 nan 0.000 0.446 5 V N -2.658 117.168 119.914 -0.146 0.000 0.458 5 V HA -0.339 3.781 4.120 -0.000 0.000 0.092 5 V C 0.049 176.017 176.094 -0.209 0.000 2.493 5 V CA 1.917 64.121 62.300 -0.160 0.000 3.690 5 V CB -0.716 31.009 31.823 -0.162 0.000 0.966 5 V HN 0.618 nan 8.190 nan 0.000 1.014 6 D N -0.885 119.295 120.400 -0.366 0.000 2.375 6 D HA 0.461 5.101 4.640 -0.000 0.000 0.241 6 D C 0.746 176.940 176.300 -0.177 0.000 1.361 6 D CA 0.565 54.420 54.000 -0.242 0.000 0.995 6 D CB 1.872 42.547 40.800 -0.208 0.000 1.312 6 D HN 0.223 nan 8.370 nan 0.000 0.576 7 T N 1.602 116.098 114.554 -0.097 0.000 2.580 7 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 7 T C 1.692 176.381 174.700 -0.019 0.000 1.063 7 T CA 2.270 64.346 62.100 -0.040 0.000 1.170 7 T CB -0.286 68.512 68.868 -0.117 0.000 0.863 7 T HN 0.475 nan 8.240 nan 0.000 0.418 8 T N 1.886 116.379 114.554 -0.102 0.000 2.620 8 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 8 T C 1.931 176.667 174.700 0.059 0.000 1.044 8 T CA 1.813 63.872 62.100 -0.068 0.000 1.161 8 T CB -0.498 68.331 68.868 -0.064 0.000 0.862 8 T HN 0.516 nan 8.240 nan 0.000 0.438 9 E N 0.120 120.360 120.200 0.067 0.000 2.038 9 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 9 E C 2.349 179.057 176.600 0.180 0.000 1.000 9 E CA 1.131 57.612 56.400 0.135 0.000 0.803 9 E CB -0.148 29.690 29.700 0.230 0.000 0.750 9 E HN 0.296 nan 8.360 nan 0.000 0.448 10 M N -0.437 119.273 119.600 0.184 0.000 2.202 10 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 10 M C 1.902 178.312 176.300 0.184 0.000 1.063 10 M CA 1.454 56.864 55.300 0.184 0.000 1.097 10 M CB -0.792 31.883 32.600 0.125 0.000 1.382 10 M HN 0.184 nan 8.290 nan 0.000 0.413 11 Y N 0.303 120.614 120.300 0.018 0.000 2.200 11 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 11 Y C 2.363 178.279 175.900 0.027 0.000 1.137 11 Y CA 1.112 59.221 58.100 0.015 0.000 1.163 11 Y CB -0.767 37.695 38.460 0.004 0.000 0.988 11 Y HN 0.113 nan 8.280 nan 0.000 0.518 12 L N -0.649 120.691 121.223 0.194 0.000 1.989 12 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 12 L C 2.648 179.585 176.870 0.112 0.000 1.071 12 L CA 1.549 56.465 54.840 0.127 0.000 0.749 12 L CB -0.497 41.617 42.059 0.091 0.000 0.890 12 L HN 0.097 nan 8.230 nan 0.000 0.431 13 R N -0.628 119.925 120.500 0.087 0.000 2.152 13 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 13 R C 2.109 178.459 176.300 0.083 0.000 1.117 13 R CA 1.656 57.791 56.100 0.059 0.000 0.981 13 R CB -0.119 30.183 30.300 0.004 0.000 0.870 13 R HN 0.361 nan 8.270 nan 0.000 0.451 14 T N 1.156 115.740 114.554 0.049 0.000 2.857 14 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 14 T C 1.799 176.509 174.700 0.015 0.000 1.048 14 T CA 0.602 62.704 62.100 0.004 0.000 1.139 14 T CB 0.054 68.876 68.868 -0.077 0.000 0.874 14 T HN 0.085 nan 8.240 nan 0.000 0.455 15 I N 0.573 121.169 120.570 0.043 0.000 2.127 15 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 15 I C 2.187 178.344 176.117 0.067 0.000 1.075 15 I CA 1.693 63.019 61.300 0.042 0.000 1.334 15 I CB -1.120 36.920 38.000 0.068 0.000 1.040 15 I HN 0.252 nan 8.210 nan 0.000 0.405 16 Y N 2.185 122.479 120.300 -0.010 0.000 2.081 16 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 16 Y C 2.510 178.398 175.900 -0.020 0.000 1.163 16 Y CA 2.120 60.215 58.100 -0.008 0.000 1.135 16 Y CB -0.317 38.143 38.460 -0.001 0.000 0.970 16 Y HN 0.246 nan 8.280 nan 0.000 0.498 17 D N 0.090 120.588 120.400 0.163 0.000 2.133 17 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 17 D C 2.337 178.606 176.300 -0.050 0.000 0.997 17 D CA 1.715 55.750 54.000 0.058 0.000 0.840 17 D CB -0.358 40.467 40.800 0.043 0.000 0.947 17 D HN 0.412 nan 8.370 nan 0.000 0.452 18 L N 0.976 122.158 121.223 -0.068 0.000 2.017 18 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 18 L C 2.436 179.236 176.870 -0.116 0.000 1.073 18 L CA 1.221 55.993 54.840 -0.112 0.000 0.745 18 L CB -0.427 41.573 42.059 -0.098 0.000 0.894 18 L HN 0.055 nan 8.230 nan 0.000 0.432 19 E N 0.018 120.143 120.200 -0.126 0.000 2.038 19 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 19 E C 2.029 178.532 176.600 -0.161 0.000 1.000 19 E CA 1.314 57.626 56.400 -0.147 0.000 0.803 19 E CB -0.169 29.406 29.700 -0.208 0.000 0.750 19 E HN 0.457 nan 8.360 nan 0.000 0.448 20 E N 0.728 120.799 120.200 -0.216 0.000 2.219 20 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 20 E C 1.532 178.090 176.600 -0.070 0.000 0.998 20 E CA 1.106 57.413 56.400 -0.155 0.000 0.818 20 E CB 0.110 29.734 29.700 -0.127 0.000 0.741 20 E HN 0.273 nan 8.360 nan 0.000 0.477 21 E N -1.540 118.619 120.200 -0.068 0.000 2.442 21 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 21 E C 0.960 177.564 176.600 0.008 0.000 1.030 21 E CA 0.343 56.724 56.400 -0.032 0.000 0.869 21 E CB 0.546 30.191 29.700 -0.091 0.000 0.857 21 E HN 0.391 nan 8.360 nan 0.000 0.505 22 G N 1.674 110.454 108.800 -0.033 0.000 2.143 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 22 G C 0.303 175.169 174.900 -0.056 0.000 0.991 22 G CA 0.421 45.518 45.100 -0.005 0.000 0.689 22 G HN 0.330 nan 8.290 nan 0.000 0.522 23 V N -2.201 117.621 119.914 -0.153 0.000 2.732 23 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 23 V C 0.598 176.617 176.094 -0.125 0.000 1.053 23 V CA -0.103 62.066 62.300 -0.219 0.000 0.957 23 V CB 1.684 33.290 31.823 -0.362 0.000 1.018 23 V HN 0.428 nan 8.190 nan 0.000 0.452 24 T N 5.376 119.871 114.554 -0.099 0.000 2.817 24 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 24 T C -2.421 172.263 174.700 -0.027 0.000 0.958 24 T CA -0.201 61.871 62.100 -0.047 0.000 1.157 24 T CB 0.471 69.312 68.868 -0.045 0.000 0.898 24 T HN 0.756 nan 8.240 nan 0.000 0.536 25 P HA 0.186 nan 4.420 nan 0.000 0.259 25 P C -0.498 176.815 177.300 0.022 0.000 1.635 25 P CA 0.127 63.232 63.100 0.008 0.000 1.199 25 P CB -0.100 31.617 31.700 0.028 0.000 1.850 26 L N 1.953 123.173 121.223 -0.005 0.000 2.352 26 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 26 L C 1.931 178.790 176.870 -0.019 0.000 1.034 26 L CA -0.889 53.953 54.840 0.002 0.000 0.806 26 L CB 1.379 43.436 42.059 -0.003 0.000 1.244 26 L HN 0.153 nan 8.230 nan 0.000 0.447 27 R N 0.951 121.446 120.500 -0.007 0.000 2.096 27 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 27 R C 2.065 178.346 176.300 -0.031 0.000 1.127 27 R CA 1.424 57.517 56.100 -0.011 0.000 0.968 27 R CB -0.298 30.011 30.300 0.015 0.000 0.861 27 R HN 0.847 nan 8.270 nan 0.000 0.440 28 A N 1.387 124.193 122.820 -0.024 0.000 1.917 28 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 28 A C 1.955 179.509 177.584 -0.050 0.000 1.182 28 A CA 1.338 53.358 52.037 -0.029 0.000 0.633 28 A CB -0.322 18.665 19.000 -0.022 0.000 0.819 28 A HN 0.111 nan 8.150 nan 0.000 0.448 29 R N -0.146 120.316 120.500 -0.064 0.000 2.080 29 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 29 R C 2.053 178.289 176.300 -0.108 0.000 1.137 29 R CA 1.666 57.713 56.100 -0.089 0.000 0.943 29 R CB -1.203 29.035 30.300 -0.103 0.000 0.846 29 R HN 0.681 nan 8.270 nan 0.000 0.431 30 I N 0.881 121.368 120.570 -0.139 0.000 2.194 30 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 30 I C 2.526 178.521 176.117 -0.204 0.000 1.093 30 I CA 1.529 62.690 61.300 -0.232 0.000 1.355 30 I CB -0.557 37.226 38.000 -0.361 0.000 1.046 30 I HN 0.119 nan 8.210 nan 0.000 0.413 31 A N 0.679 123.422 122.820 -0.127 0.000 1.883 31 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 31 A C 2.221 179.771 177.584 -0.056 0.000 1.186 31 A CA 1.851 53.843 52.037 -0.075 0.000 0.624 31 A CB -0.596 18.383 19.000 -0.035 0.000 0.822 31 A HN 0.488 nan 8.150 nan 0.000 0.444 32 E N -0.421 119.748 120.200 -0.051 0.000 2.031 32 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 32 E C 2.286 178.872 176.600 -0.022 0.000 0.994 32 E CA 1.298 57.681 56.400 -0.028 0.000 0.800 32 E CB -0.248 29.437 29.700 -0.024 0.000 0.752 32 E HN 0.549 nan 8.360 nan 0.000 0.447 33 R N 0.331 120.809 120.500 -0.036 0.000 2.148 33 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 33 R C 1.927 178.207 176.300 -0.033 0.000 1.103 33 R CA 0.731 56.822 56.100 -0.015 0.000 0.983 33 R CB -0.030 30.258 30.300 -0.019 0.000 0.874 33 R HN 0.194 nan 8.270 nan 0.000 0.451 34 L N 0.287 121.468 121.223 -0.070 0.000 2.693 34 L HA 0.127 4.466 4.340 -0.000 0.000 0.235 34 L C 0.022 176.877 176.870 -0.025 0.000 1.127 34 L CA -0.222 54.584 54.840 -0.057 0.000 0.914 34 L CB 0.112 42.102 42.059 -0.115 0.000 1.193 34 L HN 0.165 nan 8.230 nan 0.000 0.502 35 D N 2.448 122.835 120.400 -0.023 0.000 2.812 35 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 35 D C -0.255 176.046 176.300 0.002 0.000 1.162 35 D CA 0.953 54.949 54.000 -0.007 0.000 0.740 35 D CB -0.190 40.610 40.800 -0.000 0.000 1.000 35 D HN 0.462 nan 8.370 nan 0.000 0.416 36 Q N -0.193 119.607 119.800 0.001 0.000 2.456 36 Q HA 0.454 4.794 4.340 -0.000 0.000 0.283 36 Q C 0.203 176.214 176.000 0.018 0.000 1.084 36 Q CA -0.871 54.945 55.803 0.022 0.000 0.801 36 Q CB 1.850 30.621 28.738 0.054 0.000 1.434 36 Q HN 0.308 nan 8.270 nan 0.000 0.419 37 S N -0.429 115.286 115.700 0.024 0.000 2.589 37 S HA 0.198 4.668 4.470 -0.000 0.000 0.265 37 S C 1.163 175.778 174.600 0.025 0.000 1.342 37 S CA -0.062 58.150 58.200 0.020 0.000 1.005 37 S CB 0.844 64.055 63.200 0.019 0.000 0.909 37 S HN 0.852 nan 8.310 nan 0.000 0.555 38 G N 1.388 110.199 108.800 0.018 0.000 2.459 38 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 38 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 38 G C -0.993 173.925 174.900 0.029 0.000 1.183 38 G CA 0.774 45.886 45.100 0.020 0.000 0.776 38 G HN 0.665 nan 8.290 nan 0.000 0.552 39 P HA -0.063 nan 4.420 nan 0.000 0.216 39 P C 2.035 179.355 177.300 0.033 0.000 1.150 39 P CA 1.781 64.896 63.100 0.024 0.000 0.843 39 P CB -0.202 31.507 31.700 0.016 0.000 0.787 40 T N -0.216 114.364 114.554 0.043 0.000 2.643 40 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 40 T C 1.838 176.599 174.700 0.103 0.000 1.045 40 T CA 1.955 64.090 62.100 0.058 0.000 1.155 40 T CB -1.298 67.610 68.868 0.067 0.000 0.863 40 T HN 0.036 nan 8.240 nan 0.000 0.420 41 V N 0.591 120.590 119.914 0.142 0.000 2.392 41 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 41 V C 2.355 178.557 176.094 0.180 0.000 1.059 41 V CA 2.100 64.550 62.300 0.249 0.000 1.051 41 V CB -1.214 30.690 31.823 0.136 0.000 0.658 41 V HN 0.340 nan 8.190 nan 0.000 0.455 42 S N -0.189 115.565 115.700 0.091 0.000 2.343 42 S HA -0.255 4.215 4.470 -0.000 0.000 0.219 42 S C 2.012 176.634 174.600 0.035 0.000 1.033 42 S CA 1.955 60.189 58.200 0.057 0.000 1.014 42 S CB -0.512 62.708 63.200 0.034 0.000 0.915 42 S HN 0.805 nan 8.310 nan 0.000 0.435 43 Q N 0.375 120.188 119.800 0.021 0.000 2.096 43 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 43 Q C 1.884 177.865 176.000 -0.031 0.000 0.982 43 Q CA 1.767 57.567 55.803 -0.004 0.000 0.850 43 Q CB -0.329 28.405 28.738 -0.007 0.000 0.901 43 Q HN 0.482 nan 8.270 nan 0.000 0.422 44 T N 0.158 114.684 114.554 -0.046 0.000 2.821 44 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 44 T C 1.851 176.462 174.700 -0.148 0.000 1.046 44 T CA 1.174 63.172 62.100 -0.170 0.000 1.139 44 T CB -0.164 68.484 68.868 -0.367 0.000 0.871 44 T HN 0.101 nan 8.240 nan 0.000 0.454 45 V N 1.443 121.347 119.914 -0.017 0.000 2.343 45 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 45 V C 2.690 178.776 176.094 -0.013 0.000 1.051 45 V CA 1.789 64.103 62.300 0.023 0.000 1.036 45 V CB -0.729 31.142 31.823 0.080 0.000 0.654 45 V HN 0.449 nan 8.190 nan 0.000 0.451 46 S N -0.525 115.166 115.700 -0.015 0.000 2.359 46 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 46 S C 2.071 176.651 174.600 -0.033 0.000 1.039 46 S CA 1.692 59.880 58.200 -0.019 0.000 1.042 46 S CB -0.390 62.800 63.200 -0.017 0.000 0.915 46 S HN 0.508 nan 8.310 nan 0.000 0.439 47 R N 0.405 120.874 120.500 -0.051 0.000 2.103 47 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 47 R C 2.418 178.684 176.300 -0.056 0.000 1.142 47 R CA 1.591 57.656 56.100 -0.058 0.000 0.960 47 R CB -0.424 29.826 30.300 -0.083 0.000 0.858 47 R HN 0.459 nan 8.270 nan 0.000 0.439 48 M N -0.404 119.158 119.600 -0.065 0.000 2.132 48 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 48 M C 2.229 178.514 176.300 -0.025 0.000 1.065 48 M CA 1.506 56.777 55.300 -0.047 0.000 1.122 48 M CB -0.264 32.309 32.600 -0.045 0.000 1.365 48 M HN 0.153 nan 8.290 nan 0.000 0.411 49 E N 0.768 120.956 120.200 -0.020 0.000 2.077 49 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 49 E C 2.127 178.717 176.600 -0.015 0.000 0.989 49 E CA 1.092 57.484 56.400 -0.014 0.000 0.800 49 E CB -0.034 29.658 29.700 -0.013 0.000 0.746 49 E HN 0.297 nan 8.360 nan 0.000 0.452 50 R N 0.274 120.763 120.500 -0.019 0.000 2.200 50 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 50 R C 0.193 176.483 176.300 -0.017 0.000 1.127 50 R CA 1.544 57.634 56.100 -0.018 0.000 0.989 50 R CB 0.103 30.391 30.300 -0.021 0.000 0.869 50 R HN 0.137 nan 8.270 nan 0.000 0.459 51 D N -0.581 119.808 120.400 -0.019 0.000 2.424 51 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 51 D C 0.233 176.526 176.300 -0.011 0.000 1.150 51 D CA 0.566 54.556 54.000 -0.017 0.000 0.831 51 D CB 0.730 41.517 40.800 -0.022 0.000 0.981 51 D HN 0.370 nan 8.370 nan 0.000 0.500 52 G N 1.591 110.385 108.800 -0.010 0.000 2.371 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.299 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.299 52 G C 0.790 175.689 174.900 -0.002 0.000 1.014 52 G CA 0.240 45.337 45.100 -0.006 0.000 1.097 52 G HN 0.432 nan 8.290 nan 0.000 0.512 53 L N -1.601 119.620 121.223 -0.002 0.000 2.575 53 L HA 0.440 4.779 4.340 -0.000 0.000 0.228 53 L C 0.966 177.842 176.870 0.010 0.000 1.075 53 L CA 0.547 55.391 54.840 0.006 0.000 0.867 53 L CB 0.050 42.112 42.059 0.006 0.000 1.097 53 L HN 0.520 nan 8.230 nan 0.000 0.485 54 L N -3.283 117.941 121.223 0.002 0.000 2.892 54 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 54 L C -1.205 175.653 176.870 -0.020 0.000 1.058 54 L CA -0.973 53.864 54.840 -0.006 0.000 0.923 54 L CB 1.651 43.713 42.059 0.005 0.000 1.518 54 L HN -0.158 nan 8.230 nan 0.000 0.402 55 R N -0.102 120.372 120.500 -0.043 0.000 2.725 55 R HA 0.825 5.165 4.340 -0.000 0.000 0.277 55 R C -1.617 174.634 176.300 -0.083 0.000 0.987 55 R CA -1.087 54.983 56.100 -0.050 0.000 0.901 55 R CB 2.665 32.937 30.300 -0.047 0.000 1.207 55 R HN 0.463 nan 8.270 nan 0.000 0.463 56 V N 2.627 122.504 119.914 -0.061 0.000 2.364 56 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 56 V C 0.764 176.819 176.094 -0.065 0.000 1.036 56 V CA -0.429 61.829 62.300 -0.070 0.000 0.880 56 V CB 0.897 32.702 31.823 -0.029 0.000 0.991 56 V HN 0.968 nan 8.190 nan 0.000 0.460 57 A N 4.449 127.202 122.820 -0.111 0.000 2.261 57 A HA 0.536 4.856 4.320 -0.000 0.000 0.275 57 A C 1.761 179.369 177.584 0.039 0.000 1.246 57 A CA 0.548 52.569 52.037 -0.028 0.000 0.810 57 A CB -0.444 18.563 19.000 0.011 0.000 1.168 57 A HN 0.952 nan 8.150 nan 0.000 0.506 58 G N -0.837 108.006 108.800 0.071 0.000 2.394 58 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 58 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 58 G C 0.733 175.671 174.900 0.064 0.000 1.165 58 G CA 1.345 46.478 45.100 0.055 0.000 0.784 58 G HN 0.885 nan 8.290 nan 0.000 0.535 59 D N -1.263 119.199 120.400 0.103 0.000 2.363 59 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 59 D C 1.379 177.737 176.300 0.095 0.000 1.020 59 D CA -0.118 53.931 54.000 0.082 0.000 0.892 59 D CB -0.014 40.819 40.800 0.054 0.000 0.900 59 D HN 0.352 nan 8.370 nan 0.000 0.531 60 R N -1.201 119.362 120.500 0.105 0.000 3.686 60 R HA -0.163 4.177 4.340 -0.000 0.000 0.474 60 R C -0.161 176.188 176.300 0.082 0.000 0.959 60 R CA 0.890 57.029 56.100 0.066 0.000 1.229 60 R CB -2.770 27.556 30.300 0.043 0.000 1.907 60 R HN 0.671 nan 8.270 nan 0.000 0.511 61 H N 1.959 121.025 119.070 -0.007 0.000 2.629 61 H HA 0.350 4.906 4.556 -0.000 0.000 0.357 61 H C 0.110 175.436 175.328 -0.004 0.000 1.121 61 H CA -0.303 55.739 56.048 -0.011 0.000 1.406 61 H CB 0.668 30.421 29.762 -0.016 0.000 1.456 61 H HN 0.095 nan 8.280 nan 0.000 0.579 62 L N 2.221 123.350 121.223 -0.157 0.000 2.319 62 L HA 0.178 4.518 4.340 -0.000 0.000 0.280 62 L C 0.332 177.051 176.870 -0.253 0.000 1.099 62 L CA -0.126 54.601 54.840 -0.187 0.000 0.828 62 L CB 0.554 42.581 42.059 -0.053 0.000 1.150 62 L HN 0.641 nan 8.230 nan 0.000 0.442 63 E N 3.428 123.479 120.200 -0.247 0.000 2.155 63 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 63 E C -0.996 175.569 176.600 -0.060 0.000 0.886 63 E CA -0.427 55.876 56.400 -0.162 0.000 0.752 63 E CB 1.216 30.800 29.700 -0.193 0.000 1.133 63 E HN 0.405 nan 8.360 nan 0.000 0.414 64 L N 4.185 125.401 121.223 -0.012 0.000 2.410 64 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 64 L C 0.986 177.865 176.870 0.015 0.000 1.144 64 L CA -0.315 54.535 54.840 0.017 0.000 0.863 64 L CB 0.458 42.548 42.059 0.053 0.000 1.140 64 L HN 0.675 nan 8.230 nan 0.000 0.463 65 T N -1.290 113.271 114.554 0.012 0.000 2.726 65 T HA 0.019 4.369 4.350 -0.000 0.000 0.294 65 T C 1.050 175.763 174.700 0.021 0.000 1.013 65 T CA -0.424 61.682 62.100 0.011 0.000 0.996 65 T CB 1.172 70.044 68.868 0.006 0.000 1.016 65 T HN 0.649 nan 8.240 nan 0.000 0.529 66 E N 0.619 120.830 120.200 0.018 0.000 2.065 66 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 66 E C 2.106 178.720 176.600 0.023 0.000 1.016 66 E CA 2.122 58.535 56.400 0.022 0.000 0.818 66 E CB -0.330 29.380 29.700 0.016 0.000 0.749 66 E HN 0.768 nan 8.360 nan 0.000 0.453 67 K N -0.895 119.516 120.400 0.018 0.000 2.001 67 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 67 K C 2.216 178.829 176.600 0.021 0.000 1.048 67 K CA 1.459 57.755 56.287 0.016 0.000 0.932 67 K CB -0.677 31.829 32.500 0.010 0.000 0.715 67 K HN 0.267 nan 8.250 nan 0.000 0.437 68 G N 1.185 109.999 108.800 0.023 0.000 2.442 68 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 68 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 68 G C 1.592 176.519 174.900 0.045 0.000 1.141 68 G CA 0.997 46.115 45.100 0.031 0.000 0.763 68 G HN 0.361 nan 8.290 nan 0.000 0.554 69 R N 0.405 120.937 120.500 0.054 0.000 2.090 69 R HA 0.167 4.506 4.340 -0.000 0.000 0.228 69 R C 2.873 179.208 176.300 0.058 0.000 1.110 69 R CA 1.281 57.430 56.100 0.081 0.000 0.973 69 R CB -0.368 29.986 30.300 0.089 0.000 0.869 69 R HN 0.253 nan 8.270 nan 0.000 0.440 70 A N 1.404 124.246 122.820 0.038 0.000 1.908 70 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 70 A C 2.151 179.738 177.584 0.005 0.000 1.181 70 A CA 1.320 53.371 52.037 0.023 0.000 0.627 70 A CB -0.669 18.343 19.000 0.019 0.000 0.818 70 A HN 0.439 nan 8.150 nan 0.000 0.445 71 L N -0.949 120.278 121.223 0.007 0.000 2.027 71 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 71 L C 3.006 179.861 176.870 -0.026 0.000 1.074 71 L CA 1.305 56.144 54.840 -0.002 0.000 0.745 71 L CB -0.539 41.526 42.059 0.011 0.000 0.898 71 L HN 0.441 nan 8.230 nan 0.000 0.433 72 A N 0.480 123.288 122.820 -0.021 0.000 1.903 72 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 72 A C 2.086 179.523 177.584 -0.246 0.000 1.191 72 A CA 2.253 54.244 52.037 -0.077 0.000 0.638 72 A CB -0.927 18.084 19.000 0.017 0.000 0.823 72 A HN 0.500 nan 8.150 nan 0.000 0.451 73 I N -0.389 120.053 120.570 -0.214 0.000 2.163 73 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 73 I C 3.002 179.015 176.117 -0.172 0.000 1.085 73 I CA 1.107 62.249 61.300 -0.264 0.000 1.347 73 I CB -0.447 37.508 38.000 -0.075 0.000 1.044 73 I HN 0.380 nan 8.210 nan 0.000 0.408 74 A N 0.438 123.203 122.820 -0.092 0.000 1.917 74 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 74 A C 2.420 179.966 177.584 -0.063 0.000 1.182 74 A CA 2.156 54.161 52.037 -0.055 0.000 0.633 74 A CB -0.996 17.988 19.000 -0.028 0.000 0.819 74 A HN 0.279 nan 8.150 nan 0.000 0.448 75 V N -0.925 118.937 119.914 -0.087 0.000 2.323 75 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 75 V C 2.514 178.552 176.094 -0.093 0.000 1.041 75 V CA 2.165 64.413 62.300 -0.086 0.000 1.025 75 V CB -0.686 31.090 31.823 -0.080 0.000 0.656 75 V HN 0.634 nan 8.190 nan 0.000 0.451 76 M N 0.378 119.873 119.600 -0.175 0.000 2.144 76 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 76 M C 2.172 178.457 176.300 -0.024 0.000 1.067 76 M CA 1.857 57.068 55.300 -0.149 0.000 1.095 76 M CB -0.769 31.595 32.600 -0.393 0.000 1.365 76 M HN 0.211 nan 8.290 nan 0.000 0.406 77 R N -0.156 120.314 120.500 -0.051 0.000 2.070 77 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 77 R C 2.078 178.386 176.300 0.013 0.000 1.137 77 R CA 1.995 58.091 56.100 -0.008 0.000 0.945 77 R CB -0.177 30.113 30.300 -0.016 0.000 0.845 77 R HN 0.409 nan 8.270 nan 0.000 0.430 78 K N -0.971 119.434 120.400 0.009 0.000 2.026 78 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 78 K C 2.145 178.762 176.600 0.028 0.000 1.048 78 K CA 1.854 58.154 56.287 0.021 0.000 0.929 78 K CB -0.505 32.003 32.500 0.013 0.000 0.713 78 K HN 0.347 nan 8.250 nan 0.000 0.439 79 H N 1.306 120.341 119.070 -0.058 0.000 2.319 79 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 79 H C 2.002 177.314 175.328 -0.027 0.000 1.097 79 H CA 2.003 58.014 56.048 -0.062 0.000 1.285 79 H CB 0.132 29.845 29.762 -0.080 0.000 1.368 79 H HN 0.050 nan 8.280 nan 0.000 0.495 80 R N -0.475 119.994 120.500 -0.052 0.000 2.090 80 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 80 R C 2.614 178.877 176.300 -0.062 0.000 1.110 80 R CA 1.134 57.194 56.100 -0.066 0.000 0.973 80 R CB -0.099 30.240 30.300 0.065 0.000 0.869 80 R HN 0.335 nan 8.270 nan 0.000 0.440 81 L N 0.030 121.235 121.223 -0.029 0.000 2.141 81 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 81 L C 2.537 179.386 176.870 -0.035 0.000 1.094 81 L CA 1.054 55.887 54.840 -0.012 0.000 0.763 81 L CB -0.429 41.638 42.059 0.012 0.000 0.908 81 L HN 0.260 nan 8.230 nan 0.000 0.437 82 A N -0.034 122.745 122.820 -0.070 0.000 1.873 82 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 82 A C 2.127 179.574 177.584 -0.228 0.000 1.186 82 A CA 1.467 53.436 52.037 -0.113 0.000 0.616 82 A CB -0.431 18.506 19.000 -0.105 0.000 0.823 82 A HN 0.420 nan 8.150 nan 0.000 0.442 83 E N -0.555 119.483 120.200 -0.270 0.000 2.097 83 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 83 E C 2.333 178.871 176.600 -0.104 0.000 1.000 83 E CA 0.960 57.234 56.400 -0.209 0.000 0.804 83 E CB -0.216 29.393 29.700 -0.152 0.000 0.740 83 E HN 0.360 nan 8.360 nan 0.000 0.454 84 R N 0.624 121.084 120.500 -0.066 0.000 2.088 84 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 84 R C 2.538 178.816 176.300 -0.036 0.000 1.136 84 R CA 1.020 57.104 56.100 -0.026 0.000 0.926 84 R CB -0.939 29.356 30.300 -0.009 0.000 0.837 84 R HN 0.190 nan 8.270 nan 0.000 0.429 85 L N 1.487 122.684 121.223 -0.043 0.000 2.081 85 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 85 L C 2.195 179.026 176.870 -0.064 0.000 1.080 85 L CA 1.604 56.427 54.840 -0.028 0.000 0.754 85 L CB -0.474 41.591 42.059 0.011 0.000 0.893 85 L HN 0.153 nan 8.230 nan 0.000 0.433 86 L N -2.194 118.941 121.223 -0.146 0.000 2.093 86 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 86 L C 2.312 179.134 176.870 -0.079 0.000 1.085 86 L CA 0.740 55.475 54.840 -0.176 0.000 0.755 86 L CB -0.479 41.394 42.059 -0.311 0.000 0.904 86 L HN 0.105 nan 8.230 nan 0.000 0.435 87 V N -0.635 119.253 119.914 -0.044 0.000 2.379 87 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 87 V C 2.000 178.095 176.094 0.002 0.000 1.035 87 V CA 1.543 63.847 62.300 0.007 0.000 1.035 87 V CB -0.292 31.564 31.823 0.055 0.000 0.673 87 V HN 0.378 nan 8.190 nan 0.000 0.457 88 D N 0.123 120.521 120.400 -0.005 0.000 2.085 88 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 88 D C 2.051 178.350 176.300 -0.001 0.000 0.981 88 D CA 1.536 55.533 54.000 -0.004 0.000 0.834 88 D CB -0.239 40.560 40.800 -0.003 0.000 0.992 88 D HN 0.339 nan 8.370 nan 0.000 0.457 89 V N 1.457 121.372 119.914 0.002 0.000 2.391 89 V HA -0.083 4.037 4.120 -0.000 0.000 0.237 89 V C 2.475 178.578 176.094 0.014 0.000 1.046 89 V CA 0.454 62.761 62.300 0.011 0.000 1.053 89 V CB -0.244 31.592 31.823 0.022 0.000 0.704 89 V HN 0.061 nan 8.190 nan 0.000 0.475 90 I N 1.267 121.845 120.570 0.013 0.000 2.264 90 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 90 I C 1.978 178.101 176.117 0.011 0.000 1.111 90 I CA 1.868 63.180 61.300 0.020 0.000 1.382 90 I CB -1.840 36.165 38.000 0.007 0.000 1.060 90 I HN 0.665 nan 8.210 nan 0.000 0.418 91 G N 1.232 110.033 108.800 0.001 0.000 2.149 91 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 91 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 91 G C 0.010 174.915 174.900 0.009 0.000 1.018 91 G CA 0.150 45.254 45.100 0.006 0.000 0.728 91 G HN 0.312 nan 8.290 nan 0.000 0.508 92 L N 2.150 123.371 121.223 -0.003 0.000 2.331 92 L HA 0.585 4.924 4.340 -0.000 0.000 0.278 92 L C -1.143 175.744 176.870 0.028 0.000 1.106 92 L CA -2.249 52.590 54.840 -0.001 0.000 0.824 92 L CB 0.158 42.191 42.059 -0.043 0.000 1.142 92 L HN 0.059 nan 8.230 nan 0.000 0.443 93 P HA -0.176 nan 4.420 nan 0.000 0.266 93 P C 0.129 177.521 177.300 0.153 0.000 1.180 93 P CA 0.267 63.423 63.100 0.094 0.000 0.765 93 P CB 0.287 32.035 31.700 0.080 0.000 0.806 94 W N 3.656 124.942 121.300 -0.024 0.000 2.315 94 W HA -0.215 4.445 4.660 -0.000 0.000 0.323 94 W C 1.965 178.547 176.519 0.105 0.000 1.233 94 W CA 2.280 59.612 57.345 -0.021 0.000 1.267 94 W CB -0.560 28.846 29.460 -0.090 0.000 1.160 94 W HN 0.450 nan 8.180 nan 0.000 0.474 95 E N 0.606 120.943 120.200 0.228 0.000 2.357 95 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 95 E C 0.600 177.228 176.600 0.046 0.000 1.177 95 E CA 1.112 57.568 56.400 0.093 0.000 0.998 95 E CB -0.456 29.330 29.700 0.144 0.000 1.106 95 E HN 0.563 nan 8.360 nan 0.000 0.470 96 E N -0.571 119.650 120.200 0.035 0.000 2.535 96 E HA -0.012 4.337 4.350 -0.000 0.000 0.216 96 E C 1.883 178.459 176.600 -0.040 0.000 0.845 96 E CA 0.655 57.058 56.400 0.005 0.000 1.306 96 E CB 0.648 30.356 29.700 0.012 0.000 1.291 96 E HN 0.188 nan 8.360 nan 0.000 0.635 97 V N -0.036 119.853 119.914 -0.041 0.000 2.407 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 97 V C 2.296 178.308 176.094 -0.136 0.000 1.055 97 V CA 2.364 64.597 62.300 -0.113 0.000 1.049 97 V CB -0.817 30.958 31.823 -0.080 0.000 0.662 97 V HN 0.253 nan 8.190 nan 0.000 0.455 98 H N 1.865 120.854 119.070 -0.135 0.000 2.290 98 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 98 H C 2.210 177.504 175.328 -0.057 0.000 1.087 98 H CA 2.509 58.471 56.048 -0.142 0.000 1.291 98 H CB -0.603 28.987 29.762 -0.287 0.000 1.369 98 H HN 0.488 nan 8.280 nan 0.000 0.492 99 A N 0.090 122.751 122.820 -0.264 0.000 1.940 99 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 99 A C 2.362 179.837 177.584 -0.181 0.000 1.176 99 A CA 1.962 53.861 52.037 -0.230 0.000 0.631 99 A CB -0.591 18.363 19.000 -0.077 0.000 0.814 99 A HN 0.608 nan 8.150 nan 0.000 0.446 100 E N 0.107 120.191 120.200 -0.192 0.000 2.046 100 E HA 0.008 4.357 4.350 -0.000 0.000 0.190 100 E C 1.993 178.418 176.600 -0.292 0.000 0.982 100 E CA 1.476 57.747 56.400 -0.215 0.000 0.800 100 E CB -0.451 29.040 29.700 -0.348 0.000 0.756 100 E HN 0.443 nan 8.360 nan 0.000 0.449 101 A N -0.081 122.510 122.820 -0.381 0.000 2.067 101 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 101 A C 2.435 180.034 177.584 0.025 0.000 1.158 101 A CA 1.222 53.088 52.037 -0.285 0.000 0.661 101 A CB -1.128 17.581 19.000 -0.485 0.000 0.801 101 A HN 0.527 nan 8.150 nan 0.000 0.452 102 C N -0.948 118.330 119.300 -0.036 0.000 2.422 102 C HA 0.027 4.487 4.460 -0.000 0.000 0.286 102 C C 2.742 177.818 174.990 0.143 0.000 1.412 102 C CA 1.044 60.056 59.018 -0.011 0.000 1.786 102 C CB -1.375 26.251 27.740 -0.189 0.000 1.835 102 C HN 0.608 nan 8.230 nan 0.000 0.533 103 R N -1.855 118.761 120.500 0.194 0.000 2.142 103 R HA 0.044 4.384 4.340 -0.000 0.000 0.204 103 R C 1.958 178.482 176.300 0.373 0.000 1.059 103 R CA 0.859 57.161 56.100 0.336 0.000 1.055 103 R CB -0.370 30.105 30.300 0.292 0.000 0.976 103 R HN 0.482 nan 8.270 nan 0.000 0.483 104 W N 2.582 123.885 121.300 0.005 0.000 2.374 104 W HA -0.142 4.517 4.660 -0.000 0.000 0.288 104 W C 1.969 178.445 176.519 -0.072 0.000 1.218 104 W CA 1.188 58.520 57.345 -0.021 0.000 1.245 104 W CB -0.569 28.868 29.460 -0.038 0.000 1.126 104 W HN 0.278 nan 8.180 nan 0.000 0.545 105 E N -0.579 119.660 120.200 0.064 0.000 2.333 105 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 105 E C 0.997 177.427 176.600 -0.284 0.000 1.010 105 E CA 1.558 57.867 56.400 -0.151 0.000 0.841 105 E CB -0.741 28.803 29.700 -0.260 0.000 0.757 105 E HN 0.397 nan 8.360 nan 0.000 0.508 106 H N 0.172 119.295 119.070 0.088 0.000 2.549 106 H HA 0.149 4.705 4.556 -0.000 0.000 0.279 106 H C 1.542 176.880 175.328 0.017 0.000 1.018 106 H CA 0.895 56.969 56.048 0.043 0.000 1.175 106 H CB 1.252 31.035 29.762 0.036 0.000 1.485 106 H HN 0.299 nan 8.280 nan 0.000 0.543 107 V N -3.800 116.159 119.914 0.075 0.000 3.426 107 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 107 V C 0.791 176.873 176.094 -0.019 0.000 1.544 107 V CA -0.230 62.076 62.300 0.009 0.000 1.017 107 V CB 0.344 32.137 31.823 -0.050 0.000 0.821 107 V HN -0.029 nan 8.190 nan 0.000 0.432 108 M N 3.774 123.376 119.600 0.003 0.000 2.268 108 M HA 0.285 4.765 4.480 -0.000 0.000 0.349 108 M C 0.803 177.106 176.300 0.004 0.000 1.485 108 M CA 0.469 55.773 55.300 0.007 0.000 1.094 108 M CB 0.958 33.590 32.600 0.053 0.000 1.843 108 M HN 0.650 nan 8.290 nan 0.000 0.460 109 S N 1.837 117.534 115.700 -0.006 0.000 2.589 109 S HA 0.062 4.531 4.470 -0.000 0.000 0.265 109 S C 0.834 175.436 174.600 0.004 0.000 1.342 109 S CA -0.633 57.565 58.200 -0.003 0.000 1.005 109 S CB 1.111 64.306 63.200 -0.009 0.000 0.909 109 S HN 0.811 nan 8.310 nan 0.000 0.555 110 E N 0.314 120.516 120.200 0.004 0.000 2.204 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 110 E C 0.728 177.332 176.600 0.007 0.000 0.989 110 E CA 1.103 57.507 56.400 0.006 0.000 0.824 110 E CB -0.065 29.638 29.700 0.005 0.000 0.756 110 E HN 0.708 nan 8.360 nan 0.000 0.477 111 D N -0.292 120.111 120.400 0.005 0.000 2.084 111 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 111 D C 1.943 178.249 176.300 0.009 0.000 0.985 111 D CA 0.921 54.925 54.000 0.005 0.000 0.826 111 D CB -0.301 40.499 40.800 0.001 0.000 0.978 111 D HN 0.030 nan 8.370 nan 0.000 0.456 112 V N 1.353 121.272 119.914 0.009 0.000 2.546 112 V HA -0.238 3.882 4.120 -0.000 0.000 0.254 112 V C 2.206 178.316 176.094 0.026 0.000 1.076 112 V CA 1.552 63.862 62.300 0.016 0.000 1.087 112 V CB -0.445 31.387 31.823 0.014 0.000 0.674 112 V HN 0.240 nan 8.190 nan 0.000 0.470 113 E N -0.055 120.159 120.200 0.023 0.000 2.007 113 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 113 E C 2.506 179.119 176.600 0.022 0.000 0.999 113 E CA 1.334 57.749 56.400 0.025 0.000 0.811 113 E CB -0.229 29.482 29.700 0.019 0.000 0.762 113 E HN 0.519 nan 8.360 nan 0.000 0.450 114 R N 0.516 121.026 120.500 0.017 0.000 2.113 114 R HA -0.156 4.184 4.340 -0.000 0.000 0.244 114 R C 2.450 178.760 176.300 0.016 0.000 1.142 114 R CA 1.427 57.536 56.100 0.015 0.000 0.953 114 R CB -0.242 30.065 30.300 0.012 0.000 0.860 114 R HN 0.103 nan 8.270 nan 0.000 0.438 115 R N 0.376 120.886 120.500 0.017 0.000 2.148 115 R HA -0.070 4.269 4.340 -0.000 0.000 0.227 115 R C 2.307 178.620 176.300 0.022 0.000 1.103 115 R CA 0.881 56.991 56.100 0.017 0.000 0.983 115 R CB -0.237 30.073 30.300 0.016 0.000 0.874 115 R HN 0.276 nan 8.270 nan 0.000 0.451 116 L N 0.143 121.382 121.223 0.027 0.000 2.156 116 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 116 L C 2.297 179.181 176.870 0.024 0.000 1.095 116 L CA 0.626 55.485 54.840 0.031 0.000 0.770 116 L CB -0.155 41.928 42.059 0.040 0.000 0.914 116 L HN -0.013 nan 8.230 nan 0.000 0.439 117 V N -0.257 119.669 119.914 0.021 0.000 2.295 117 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 117 V C 2.527 178.631 176.094 0.016 0.000 1.049 117 V CA 1.569 63.880 62.300 0.018 0.000 1.024 117 V CB -0.438 31.395 31.823 0.017 0.000 0.648 117 V HN 0.384 nan 8.190 nan 0.000 0.447 118 K N -0.166 120.243 120.400 0.015 0.000 2.148 118 K HA -0.015 4.304 4.320 -0.000 0.000 0.204 118 K C 1.979 178.587 176.600 0.013 0.000 1.050 118 K CA 0.938 57.233 56.287 0.013 0.000 0.942 118 K CB -0.593 31.914 32.500 0.012 0.000 0.724 118 K HN 0.425 nan 8.250 nan 0.000 0.446 119 V N 1.276 121.199 119.914 0.016 0.000 2.809 119 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 119 V C 1.865 177.967 176.094 0.014 0.000 1.080 119 V CA 1.108 63.418 62.300 0.016 0.000 1.102 119 V CB -0.329 31.506 31.823 0.021 0.000 0.705 119 V HN 0.170 nan 8.190 nan 0.000 0.475 120 L N -0.561 120.671 121.223 0.014 0.000 2.728 120 L HA 0.358 4.698 4.340 -0.000 0.000 0.238 120 L C 0.279 177.155 176.870 0.010 0.000 1.143 120 L CA 0.033 54.880 54.840 0.012 0.000 0.937 120 L CB -0.466 41.601 42.059 0.013 0.000 1.225 120 L HN 0.401 nan 8.230 nan 0.000 0.507 121 N N 2.200 120.906 118.700 0.011 0.000 2.753 121 N HA -0.189 4.551 4.740 -0.000 0.000 0.252 121 N C -0.755 174.761 175.510 0.011 0.000 1.071 121 N CA 0.111 53.167 53.050 0.009 0.000 0.690 121 N CB -0.852 37.639 38.487 0.007 0.000 0.906 121 N HN 0.433 nan 8.380 nan 0.000 0.552 122 N N -2.430 116.278 118.700 0.013 0.000 2.705 122 N HA -0.131 4.608 4.740 -0.000 0.000 0.255 122 N C -2.167 173.352 175.510 0.016 0.000 1.008 122 N CA 0.889 53.947 53.050 0.014 0.000 0.742 122 N CB -0.757 37.738 38.487 0.013 0.000 0.906 122 N HN 0.512 nan 8.380 nan 0.000 0.541 123 P HA 0.007 nan 4.420 nan 0.000 0.271 123 P C 0.827 178.141 177.300 0.025 0.000 1.238 123 P CA 0.461 63.573 63.100 0.019 0.000 0.794 123 P CB 0.545 32.257 31.700 0.019 0.000 0.959 124 T N -5.020 109.551 114.554 0.029 0.000 3.130 124 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 124 T C 0.493 175.221 174.700 0.046 0.000 0.936 124 T CA 0.187 62.308 62.100 0.035 0.000 0.897 124 T CB -0.418 68.469 68.868 0.032 0.000 1.178 124 T HN 0.729 nan 8.240 nan 0.000 0.543 125 T N -0.085 114.499 114.554 0.050 0.000 2.787 125 T HA 0.727 5.076 4.350 -0.000 0.000 0.297 125 T C -0.529 174.216 174.700 0.075 0.000 1.221 125 T CA -0.106 62.035 62.100 0.068 0.000 1.006 125 T CB 1.719 70.627 68.868 0.068 0.000 1.328 125 T HN 0.397 nan 8.240 nan 0.000 0.509 126 S N -0.328 115.438 115.700 0.110 0.000 2.745 126 S HA 0.603 5.073 4.470 -0.000 0.000 0.292 126 S C -2.232 172.451 174.600 0.138 0.000 1.133 126 S CA -1.536 56.743 58.200 0.133 0.000 0.998 126 S CB 0.882 64.206 63.200 0.205 0.000 1.087 126 S HN 0.537 nan 8.310 nan 0.000 0.551 127 P HA 0.136 nan 4.420 nan 0.000 0.236 127 P C -0.206 177.040 177.300 -0.090 0.000 1.172 127 P CA 0.862 63.975 63.100 0.022 0.000 0.759 127 P CB -0.235 31.456 31.700 -0.015 0.000 0.843 128 F N -2.658 117.412 119.950 0.200 0.000 2.706 128 F HA 0.398 4.924 4.527 -0.000 0.000 0.313 128 F C 1.795 177.679 175.800 0.140 0.000 1.096 128 F CA 0.340 58.459 58.000 0.199 0.000 1.219 128 F CB 0.017 39.027 39.000 0.016 0.000 1.051 128 F HN -0.050 nan 8.300 nan 0.000 0.568 129 G N 0.559 109.495 108.800 0.225 0.000 2.195 129 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 129 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 129 G C -0.061 174.920 174.900 0.135 0.000 0.984 129 G CA -0.219 44.971 45.100 0.150 0.000 0.633 129 G HN 0.399 nan 8.290 nan 0.000 0.525 130 N N 2.919 121.716 118.700 0.161 0.000 2.520 130 N HA 0.497 5.237 4.740 -0.000 0.000 0.273 130 N C -2.177 173.404 175.510 0.118 0.000 1.155 130 N CA -0.917 52.212 53.050 0.132 0.000 0.967 130 N CB 1.325 39.896 38.487 0.141 0.000 1.092 130 N HN 0.213 nan 8.380 nan 0.000 0.457 131 P HA 0.057 nan 4.420 nan 0.000 0.271 131 P C -0.486 176.871 177.300 0.095 0.000 1.216 131 P CA 0.116 63.269 63.100 0.089 0.000 0.776 131 P CB 0.792 32.539 31.700 0.079 0.000 0.881 132 I N 5.641 126.257 120.570 0.076 0.000 2.363 132 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 132 I C -1.256 174.898 176.117 0.060 0.000 1.075 132 I CA -1.920 59.419 61.300 0.065 0.000 1.333 132 I CB 0.587 38.615 38.000 0.048 0.000 1.415 132 I HN 0.230 nan 8.210 nan 0.000 0.502 133 P HA 0.115 nan 4.420 nan 0.000 0.277 133 P C 0.587 177.906 177.300 0.032 0.000 1.271 133 P CA -0.098 63.040 63.100 0.064 0.000 0.795 133 P CB 0.700 32.452 31.700 0.086 0.000 1.101 134 G N 0.264 109.087 108.800 0.038 0.000 2.416 134 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.301 134 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.301 134 G C 0.783 175.695 174.900 0.020 0.000 0.985 134 G CA 0.460 45.575 45.100 0.025 0.000 0.934 134 G HN 0.513 nan 8.290 nan 0.000 0.513 135 L N -0.166 121.072 121.223 0.026 0.000 2.291 135 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 135 L C 2.750 179.632 176.870 0.020 0.000 1.120 135 L CA 1.756 56.609 54.840 0.023 0.000 0.799 135 L CB -0.159 41.915 42.059 0.026 0.000 0.925 135 L HN 0.632 nan 8.230 nan 0.000 0.446 136 D N -0.463 119.949 120.400 0.021 0.000 2.201 136 D HA -0.192 4.447 4.640 -0.000 0.000 0.209 136 D C 1.440 177.750 176.300 0.016 0.000 0.961 136 D CA 0.758 54.769 54.000 0.018 0.000 0.861 136 D CB -0.331 40.481 40.800 0.019 0.000 0.997 136 D HN 0.381 nan 8.370 nan 0.000 0.486 137 E N 1.094 121.304 120.200 0.017 0.000 2.472 137 E HA -0.090 4.259 4.350 -0.000 0.000 0.200 137 E C 2.237 178.844 176.600 0.012 0.000 1.046 137 E CA 0.060 56.468 56.400 0.014 0.000 0.871 137 E CB -0.406 29.303 29.700 0.015 0.000 0.806 137 E HN 0.396 nan 8.360 nan 0.000 0.533 138 L N 0.203 121.433 121.223 0.012 0.000 2.168 138 L HA 0.137 4.477 4.340 -0.000 0.000 0.203 138 L C 0.863 177.739 176.870 0.011 0.000 1.078 138 L CA 1.417 56.263 54.840 0.011 0.000 0.780 138 L CB 0.096 42.162 42.059 0.011 0.000 0.939 138 L HN 0.357 nan 8.230 nan 0.000 0.451 139 G N -0.409 108.398 108.800 0.012 0.000 2.398 139 G HA2 0.083 4.042 3.960 -0.000 0.000 0.221 139 G HA3 0.083 4.042 3.960 -0.000 0.000 0.221 139 G C -0.425 174.482 174.900 0.012 0.000 1.112 139 G CA -0.168 44.939 45.100 0.011 0.000 0.823 139 G HN 0.374 nan 8.290 nan 0.000 0.487 140 V N -3.467 116.454 119.914 0.013 0.000 4.333 140 V HA 0.942 5.062 4.120 -0.000 0.000 0.324 140 V C 1.619 177.722 176.094 0.015 0.000 1.780 140 V CA 0.303 62.611 62.300 0.013 0.000 0.864 140 V CB 0.027 31.858 31.823 0.014 0.000 1.009 140 V HN 2.239 nan 8.190 nan 0.000 0.464 152 V N 1.890 121.806 119.914 0.003 0.000 3.155 152 V HA 0.759 4.879 4.120 -0.000 0.000 0.313 152 V C -0.646 175.444 176.094 -0.007 0.000 1.162 152 V CA -0.988 61.310 62.300 -0.003 0.000 1.048 152 V CB 2.089 33.908 31.823 -0.007 0.000 1.092 152 V HN 0.939 nan 8.190 nan 0.000 0.447 153 R N 0.522 121.011 120.500 -0.019 0.000 2.393 153 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 153 R C 0.762 177.028 176.300 -0.056 0.000 0.968 153 R CA -0.730 55.349 56.100 -0.034 0.000 0.867 153 R CB 1.514 31.788 30.300 -0.044 0.000 1.124 153 R HN 0.926 nan 8.270 nan 0.000 0.450 154 L N 2.363 123.556 121.223 -0.050 0.000 2.211 154 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 154 L C 2.086 178.912 176.870 -0.074 0.000 1.092 154 L CA 2.202 57.013 54.840 -0.049 0.000 0.767 154 L CB -0.600 41.438 42.059 -0.035 0.000 0.894 154 L HN 0.834 nan 8.230 nan 0.000 0.437 155 T N -4.092 110.372 114.554 -0.151 0.000 2.942 155 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 155 T C 1.288 175.935 174.700 -0.088 0.000 1.062 155 T CA 0.572 62.569 62.100 -0.171 0.000 1.139 155 T CB -0.224 68.347 68.868 -0.495 0.000 0.883 155 T HN 0.389 nan 8.240 nan 0.000 0.468 156 E N 0.696 120.850 120.200 -0.078 0.000 2.365 156 E HA 0.274 4.623 4.350 -0.000 0.000 0.188 156 E C -0.720 175.865 176.600 -0.025 0.000 1.102 156 E CA -0.322 56.054 56.400 -0.039 0.000 0.927 156 E CB -0.065 29.617 29.700 -0.031 0.000 1.073 156 E HN 0.307 nan 8.360 nan 0.000 0.467 157 L N 2.473 123.681 121.223 -0.024 0.000 2.287 157 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 157 L C -2.103 174.761 176.870 -0.010 0.000 1.022 157 L CA -2.439 52.393 54.840 -0.014 0.000 0.814 157 L CB 0.763 42.815 42.059 -0.013 0.000 1.217 157 L HN -0.093 nan 8.230 nan 0.000 0.420 158 P HA 0.161 nan 4.420 nan 0.000 0.267 158 P C -0.827 176.470 177.300 -0.005 0.000 1.200 158 P CA -0.308 62.788 63.100 -0.006 0.000 0.772 158 P CB 0.880 32.577 31.700 -0.005 0.000 0.855 159 A N 1.587 124.404 122.820 -0.005 0.000 2.240 159 A HA 0.731 5.050 4.320 -0.000 0.000 0.292 159 A C 0.975 178.557 177.584 -0.003 0.000 1.121 159 A CA 0.402 52.437 52.037 -0.003 0.000 0.851 159 A CB -0.047 18.950 19.000 -0.005 0.000 1.167 159 A HN 0.879 nan 8.150 nan 0.000 0.503 160 G N -1.166 107.633 108.800 -0.002 0.000 2.955 160 G HA2 0.012 3.972 3.960 -0.000 0.000 0.230 160 G HA3 0.012 3.972 3.960 -0.000 0.000 0.230 160 G C 0.502 175.403 174.900 0.000 0.000 1.587 160 G CA 0.485 45.585 45.100 -0.001 0.000 1.216 160 G HN 1.835 nan 8.290 nan 0.000 0.527 161 S N 2.713 118.413 115.700 0.000 0.000 2.525 161 S HA 0.694 5.164 4.470 -0.000 0.000 0.278 161 S C -1.868 172.733 174.600 0.002 0.000 1.234 161 S CA -0.501 57.700 58.200 0.001 0.000 1.058 161 S CB 1.068 64.268 63.200 0.001 0.000 0.983 161 S HN 0.456 nan 8.310 nan 0.000 0.495 162 P HA 0.092 nan 4.420 nan 0.000 0.272 162 P C -1.341 175.961 177.300 0.003 0.000 1.225 162 P CA -0.208 62.895 63.100 0.004 0.000 0.800 162 P CB 0.351 32.054 31.700 0.005 0.000 0.894 163 V N -0.194 119.722 119.914 0.004 0.000 2.851 163 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 163 V C -0.308 175.788 176.094 0.004 0.000 1.129 163 V CA -0.977 61.324 62.300 0.003 0.000 0.932 163 V CB 1.943 33.766 31.823 0.001 0.000 1.024 163 V HN 0.677 nan 8.190 nan 0.000 0.426 164 A N 4.119 126.941 122.820 0.003 0.000 2.328 164 A HA 0.871 5.191 4.320 -0.000 0.000 0.284 164 A C -0.239 177.347 177.584 0.003 0.000 1.160 164 A CA -0.163 51.876 52.037 0.003 0.000 0.818 164 A CB 0.719 19.721 19.000 0.003 0.000 1.087 164 A HN 1.689 nan 8.150 nan 0.000 0.504 165 V N -0.018 119.898 119.914 0.003 0.000 3.206 165 V HA 0.827 4.947 4.120 -0.000 0.000 0.305 165 V C -0.721 175.375 176.094 0.004 0.000 1.257 165 V CA -0.798 61.504 62.300 0.004 0.000 1.057 165 V CB 1.270 33.096 31.823 0.004 0.000 1.075 165 V HN 1.254 nan 8.190 nan 0.000 0.443 166 V N 1.803 121.719 119.914 0.004 0.000 2.407 166 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 166 V C -0.056 176.044 176.094 0.010 0.000 1.018 166 V CA -0.455 61.847 62.300 0.003 0.000 0.842 166 V CB 1.555 33.379 31.823 0.001 0.000 0.996 166 V HN 0.977 nan 8.190 nan 0.000 0.426 167 V N 9.088 129.009 119.914 0.012 0.000 2.539 167 V HA 0.124 4.244 4.120 -0.000 0.000 0.300 167 V C 1.422 177.536 176.094 0.033 0.000 1.019 167 V CA 0.547 62.863 62.300 0.026 0.000 1.160 167 V CB 0.278 32.120 31.823 0.031 0.000 0.901 167 V HN 0.914 nan 8.190 nan 0.000 0.481 168 R N 2.599 123.124 120.500 0.043 0.000 2.225 168 R HA 0.281 4.620 4.340 -0.000 0.000 0.194 168 R C 0.297 176.643 176.300 0.076 0.000 0.949 168 R CA 0.437 56.566 56.100 0.048 0.000 1.088 168 R CB 0.623 30.945 30.300 0.037 0.000 1.106 168 R HN 0.753 nan 8.270 nan 0.000 0.566 169 Q N 0.198 120.049 119.800 0.085 0.000 2.379 169 Q HA 0.499 4.839 4.340 -0.000 0.000 0.278 169 Q C -1.212 174.862 176.000 0.122 0.000 1.068 169 Q CA -0.524 55.347 55.803 0.113 0.000 0.816 169 Q CB 3.127 31.917 28.738 0.087 0.000 1.387 169 Q HN -0.029 nan 8.270 nan 0.000 0.413 170 L N 2.353 123.673 121.223 0.162 0.000 2.454 170 L HA 0.316 4.656 4.340 -0.000 0.000 0.258 170 L C 0.054 176.933 176.870 0.016 0.000 1.025 170 L CA -0.656 54.255 54.840 0.118 0.000 0.901 170 L CB 1.386 43.585 42.059 0.233 0.000 1.210 170 L HN 0.758 nan 8.230 nan 0.000 0.457 171 T N -2.809 111.743 114.554 -0.003 0.000 2.855 171 T HA 0.040 4.390 4.350 -0.000 0.000 0.314 171 T C 1.280 175.887 174.700 -0.156 0.000 1.077 171 T CA -0.657 61.421 62.100 -0.038 0.000 1.095 171 T CB 1.271 70.143 68.868 0.006 0.000 0.987 171 T HN 0.411 nan 8.240 nan 0.000 0.546 172 E N 0.850 120.945 120.200 -0.175 0.000 2.136 172 E HA -0.310 4.040 4.350 -0.000 0.000 0.208 172 E C 1.755 178.167 176.600 -0.313 0.000 1.035 172 E CA 2.286 58.489 56.400 -0.328 0.000 0.838 172 E CB -0.914 28.686 29.700 -0.167 0.000 0.748 172 E HN 0.966 nan 8.360 nan 0.000 0.459 173 H N 0.561 119.506 119.070 -0.208 0.000 2.357 173 H HA -0.115 4.441 4.556 -0.000 0.000 0.296 173 H C 2.084 177.300 175.328 -0.186 0.000 1.108 173 H CA 1.920 57.869 56.048 -0.165 0.000 1.273 173 H CB -0.304 29.394 29.762 -0.108 0.000 1.367 173 H HN 0.077 nan 8.280 nan 0.000 0.498 174 V N 0.145 119.903 119.914 -0.259 0.000 2.548 174 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 174 V C 1.914 177.788 176.094 -0.366 0.000 1.055 174 V CA 1.981 64.111 62.300 -0.283 0.000 1.065 174 V CB -0.330 31.411 31.823 -0.137 0.000 0.681 174 V HN 0.562 nan 8.190 nan 0.000 0.462 175 Q N -0.025 119.450 119.800 -0.542 0.000 2.234 175 Q HA -0.116 4.223 4.340 -0.000 0.000 0.206 175 Q C 2.145 177.824 176.000 -0.536 0.000 0.980 175 Q CA 1.475 56.814 55.803 -0.774 0.000 0.869 175 Q CB -0.515 27.350 28.738 -1.454 0.000 0.912 175 Q HN 0.778 nan 8.270 nan 0.000 0.436 176 G N 1.306 109.840 108.800 -0.443 0.000 2.511 176 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 176 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 176 G C 0.492 175.295 174.900 -0.161 0.000 1.218 176 G CA 0.512 45.484 45.100 -0.214 0.000 0.788 176 G HN 0.266 nan 8.290 nan 0.000 0.560 177 D N 0.707 120.977 120.400 -0.217 0.000 2.357 177 D HA 0.040 4.680 4.640 -0.000 0.000 0.265 177 D C 1.546 177.787 176.300 -0.098 0.000 1.334 177 D CA -0.253 53.663 54.000 -0.140 0.000 0.984 177 D CB 0.106 40.816 40.800 -0.150 0.000 1.077 177 D HN 0.214 nan 8.370 nan 0.000 0.514 178 I N 3.122 123.657 120.570 -0.059 0.000 2.286 178 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 178 I C 1.175 177.286 176.117 -0.010 0.000 1.115 178 I CA 1.124 62.405 61.300 -0.031 0.000 1.392 178 I CB 0.258 38.252 38.000 -0.009 0.000 1.065 178 I HN 0.292 nan 8.210 nan 0.000 0.418 179 D N 0.681 121.075 120.400 -0.010 0.000 2.123 179 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 179 D C 2.002 178.307 176.300 0.008 0.000 0.992 179 D CA 1.452 55.455 54.000 0.004 0.000 0.833 179 D CB -0.190 40.610 40.800 -0.000 0.000 0.954 179 D HN 0.362 nan 8.370 nan 0.000 0.455 180 L N 0.680 121.898 121.223 -0.008 0.000 2.068 180 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 180 L C 2.089 178.972 176.870 0.021 0.000 1.076 180 L CA 1.005 55.844 54.840 -0.001 0.000 0.753 180 L CB -0.526 41.516 42.059 -0.028 0.000 0.910 180 L HN -0.144 nan 8.230 nan 0.000 0.439 181 I N -0.541 120.029 120.570 0.001 0.000 2.567 181 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 181 I C 2.012 178.207 176.117 0.130 0.000 1.184 181 I CA 1.646 62.970 61.300 0.040 0.000 1.451 181 I CB -0.515 37.450 38.000 -0.058 0.000 1.089 181 I HN 0.335 nan 8.210 nan 0.000 0.441 182 T N 0.232 114.841 114.554 0.092 0.000 2.770 182 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 182 T C 2.036 176.797 174.700 0.102 0.000 1.039 182 T CA 0.896 63.064 62.100 0.113 0.000 1.143 182 T CB -0.098 68.815 68.868 0.074 0.000 0.866 182 T HN 0.306 nan 8.240 nan 0.000 0.428 183 R N 0.820 121.362 120.500 0.070 0.000 2.091 183 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 183 R C 2.446 178.780 176.300 0.055 0.000 1.136 183 R CA 1.078 57.211 56.100 0.055 0.000 0.959 183 R CB -0.773 29.552 30.300 0.041 0.000 0.856 183 R HN 0.382 nan 8.270 nan 0.000 0.437 184 L N 0.768 122.040 121.223 0.081 0.000 2.083 184 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 184 L C 2.724 179.642 176.870 0.080 0.000 1.083 184 L CA 1.403 56.295 54.840 0.088 0.000 0.752 184 L CB -0.442 41.703 42.059 0.143 0.000 0.899 184 L HN 0.206 nan 8.230 nan 0.000 0.433 185 K N 0.253 120.745 120.400 0.154 0.000 2.001 185 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 185 K C 1.687 178.265 176.600 -0.038 0.000 1.048 185 K CA 1.844 58.177 56.287 0.077 0.000 0.932 185 K CB -0.005 32.620 32.500 0.209 0.000 0.715 185 K HN 0.188 nan 8.250 nan 0.000 0.437 186 D N 0.358 120.760 120.400 0.004 0.000 2.158 186 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 186 D C 1.397 177.628 176.300 -0.116 0.000 0.995 186 D CA 1.447 55.441 54.000 -0.010 0.000 0.846 186 D CB -0.139 40.687 40.800 0.042 0.000 0.941 186 D HN 0.360 nan 8.370 nan 0.000 0.456 187 A N -0.644 122.083 122.820 -0.155 0.000 2.278 187 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 187 A C 1.855 179.122 177.584 -0.528 0.000 1.213 187 A CA 0.974 52.808 52.037 -0.338 0.000 0.840 187 A CB -0.361 18.581 19.000 -0.098 0.000 0.866 187 A HN 0.245 nan 8.150 nan 0.000 0.489 188 G N -1.249 107.317 108.800 -0.391 0.000 2.189 188 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 188 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 188 G C 0.404 175.192 174.900 -0.186 0.000 0.975 188 G CA 0.329 45.243 45.100 -0.310 0.000 0.644 188 G HN 0.893 nan 8.290 nan 0.000 0.537 189 V N 1.879 121.721 119.914 -0.119 0.000 2.357 189 V HA 0.388 4.507 4.120 -0.000 0.000 0.239 189 V C 1.080 177.174 176.094 0.001 0.000 1.168 189 V CA 0.669 62.944 62.300 -0.040 0.000 1.262 189 V CB -0.332 31.493 31.823 0.003 0.000 1.314 189 V HN 1.234 nan 8.190 nan 0.000 0.486 190 V N 2.887 122.770 119.914 -0.051 0.000 3.156 190 V HA 0.767 4.886 4.120 -0.000 0.000 0.310 190 V C -2.936 173.140 176.094 -0.031 0.000 1.234 190 V CA -3.051 59.222 62.300 -0.045 0.000 1.065 190 V CB 2.285 33.916 31.823 -0.319 0.000 1.088 190 V HN 0.391 nan 8.190 nan 0.000 0.451 191 P HA 0.163 nan 4.420 nan 0.000 0.264 191 P C -0.539 176.737 177.300 -0.040 0.000 1.183 191 P CA 0.788 63.889 63.100 0.002 0.000 0.763 191 P CB -0.127 31.584 31.700 0.018 0.000 0.807 192 N N -0.077 118.611 118.700 -0.020 0.000 2.681 192 N HA -0.156 4.583 4.740 -0.000 0.000 0.259 192 N C -0.767 174.719 175.510 -0.040 0.000 1.066 192 N CA 1.285 54.318 53.050 -0.028 0.000 0.717 192 N CB -1.371 37.095 38.487 -0.036 0.000 0.885 192 N HN 0.534 nan 8.380 nan 0.000 0.547 193 A N 1.045 123.846 122.820 -0.031 0.000 2.414 193 A HA 0.551 4.871 4.320 -0.000 0.000 0.286 193 A C 0.197 177.770 177.584 -0.019 0.000 1.073 193 A CA -0.677 51.339 52.037 -0.036 0.000 0.727 193 A CB 1.425 20.392 19.000 -0.055 0.000 1.215 193 A HN 0.266 nan 8.150 nan 0.000 0.430 194 R N 0.943 121.434 120.500 -0.015 0.000 2.389 194 R HA 0.525 4.865 4.340 -0.000 0.000 0.295 194 R C -0.709 175.590 176.300 -0.002 0.000 1.075 194 R CA 0.172 56.269 56.100 -0.006 0.000 1.005 194 R CB 1.230 31.528 30.300 -0.004 0.000 0.987 194 R HN 0.615 nan 8.270 nan 0.000 0.452 195 V N 1.896 121.811 119.914 0.001 0.000 3.264 195 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 195 V C -1.111 174.987 176.094 0.007 0.000 1.429 195 V CA -0.523 61.780 62.300 0.006 0.000 1.053 195 V CB 2.797 34.622 31.823 0.003 0.000 1.128 195 V HN 0.957 nan 8.190 nan 0.000 0.452 196 T N 1.401 115.961 114.554 0.010 0.000 2.888 196 T HA 0.851 5.200 4.350 -0.000 0.000 0.284 196 T C -0.598 174.108 174.700 0.010 0.000 1.017 196 T CA -0.250 61.855 62.100 0.009 0.000 1.022 196 T CB 1.485 70.358 68.868 0.009 0.000 1.013 196 T HN 1.711 nan 8.240 nan 0.000 0.465 197 V N -0.562 119.357 119.914 0.008 0.000 2.789 197 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 197 V C -0.809 175.289 176.094 0.007 0.000 1.073 197 V CA -0.981 61.325 62.300 0.009 0.000 0.921 197 V CB 1.579 33.406 31.823 0.007 0.000 1.009 197 V HN 1.206 nan 8.190 nan 0.000 0.426 198 E N 1.684 121.889 120.200 0.009 0.000 2.272 198 E HA 0.503 4.853 4.350 -0.000 0.000 0.269 198 E C -0.835 175.771 176.600 0.009 0.000 0.877 198 E CA -0.658 55.747 56.400 0.008 0.000 0.755 198 E CB 2.298 32.003 29.700 0.008 0.000 1.192 198 E HN 0.846 nan 8.360 nan 0.000 0.422 199 T N 2.925 117.483 114.554 0.007 0.000 2.853 199 T HA 0.051 4.401 4.350 -0.000 0.000 0.298 199 T C 0.188 174.894 174.700 0.009 0.000 0.978 199 T CA 0.311 62.416 62.100 0.009 0.000 1.152 199 T CB 0.944 69.815 68.868 0.004 0.000 0.914 199 T HN 0.386 nan 8.240 nan 0.000 0.539 200 T N 3.760 118.323 114.554 0.015 0.000 2.816 200 T HA 0.241 4.590 4.350 -0.000 0.000 0.282 200 T C -1.149 173.555 174.700 0.007 0.000 0.993 200 T CA -1.900 60.208 62.100 0.013 0.000 0.994 200 T CB 0.590 69.470 68.868 0.020 0.000 1.025 200 T HN 0.289 nan 8.240 nan 0.000 0.529 201 P HA 0.060 nan 4.420 nan 0.000 0.215 201 P C 0.755 178.051 177.300 -0.006 0.000 1.157 201 P CA 0.656 63.755 63.100 -0.001 0.000 0.868 201 P CB -0.097 31.603 31.700 0.000 0.000 0.788 202 G N -0.985 107.815 108.800 0.001 0.000 3.401 202 G HA2 0.317 4.277 3.960 -0.000 0.000 0.251 202 G HA3 0.317 4.277 3.960 -0.000 0.000 0.251 202 G C 1.089 175.988 174.900 -0.002 0.000 0.960 202 G CA 0.165 45.264 45.100 -0.002 0.000 1.900 202 G HN 0.398 nan 8.290 nan 0.000 0.645 203 G N -0.320 108.464 108.800 -0.027 0.000 2.249 203 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.273 203 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.273 203 G C 1.030 175.976 174.900 0.076 0.000 0.995 203 G CA 0.889 45.965 45.100 -0.040 0.000 0.671 203 G HN 1.098 nan 8.290 nan 0.000 0.539 204 G N -1.790 107.052 108.800 0.070 0.000 2.489 204 G HA2 0.618 4.578 3.960 -0.000 0.000 0.271 204 G HA3 0.618 4.578 3.960 -0.000 0.000 0.271 204 G C -0.599 174.336 174.900 0.058 0.000 1.427 204 G CA 0.227 45.378 45.100 0.086 0.000 1.057 204 G HN 1.082 nan 8.290 nan 0.000 0.532 205 V N -1.163 118.777 119.914 0.043 0.000 2.891 205 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 205 V C -0.629 175.480 176.094 0.024 0.000 1.171 205 V CA -0.694 61.623 62.300 0.028 0.000 0.943 205 V CB 2.244 34.079 31.823 0.020 0.000 1.037 205 V HN 0.809 nan 8.190 nan 0.000 0.427 206 T N 5.499 120.065 114.554 0.020 0.000 2.770 206 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 206 T C -0.318 174.392 174.700 0.018 0.000 0.988 206 T CA -0.172 61.939 62.100 0.019 0.000 0.957 206 T CB 0.860 69.739 68.868 0.018 0.000 0.930 206 T HN 0.414 nan 8.240 nan 0.000 0.443 207 I N 3.024 123.606 120.570 0.019 0.000 2.331 207 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 207 I C -0.255 175.875 176.117 0.021 0.000 0.998 207 I CA -1.020 60.291 61.300 0.018 0.000 1.267 207 I CB 1.403 39.414 38.000 0.018 0.000 1.386 207 I HN 0.253 nan 8.210 nan 0.000 0.476 208 V N 7.616 127.542 119.914 0.020 0.000 2.311 208 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 208 V C -0.043 176.069 176.094 0.030 0.000 1.022 208 V CA -0.432 61.883 62.300 0.025 0.000 0.830 208 V CB 0.738 32.574 31.823 0.021 0.000 1.012 208 V HN 0.420 nan 8.190 nan 0.000 0.452 209 I N 8.052 128.649 120.570 0.045 0.000 2.304 209 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 209 I C -1.894 174.283 176.117 0.101 0.000 1.018 209 I CA -2.350 58.987 61.300 0.063 0.000 1.260 209 I CB 1.185 39.218 38.000 0.056 0.000 1.390 209 I HN 0.407 nan 8.210 nan 0.000 0.475 210 P HA 0.132 nan 4.420 nan 0.000 0.264 210 P C 0.819 178.179 177.300 0.100 0.000 1.236 210 P CA 0.626 63.765 63.100 0.066 0.000 0.811 210 P CB 0.659 32.383 31.700 0.041 0.000 0.840 211 G N 3.105 111.932 108.800 0.046 0.000 2.541 211 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.201 211 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.201 211 G C -0.246 174.495 174.900 -0.265 0.000 1.026 211 G CA -0.439 44.599 45.100 -0.104 0.000 0.687 211 G HN 0.621 nan 8.290 nan 0.000 0.492 212 H N 1.299 120.367 119.070 -0.003 0.000 2.670 212 H HA 0.694 5.250 4.556 -0.000 0.000 0.361 212 H C 0.102 175.433 175.328 0.004 0.000 1.169 212 H CA -0.829 55.219 56.048 0.000 0.000 1.198 212 H CB 0.781 30.544 29.762 0.000 0.000 1.700 212 H HN 0.161 nan 8.280 nan 0.000 0.542 213 E N 1.155 121.430 120.200 0.125 0.000 2.521 213 E HA -0.094 4.256 4.350 -0.000 0.000 0.270 213 E C 0.035 176.677 176.600 0.070 0.000 1.082 213 E CA 0.274 56.718 56.400 0.072 0.000 0.997 213 E CB 0.485 30.221 29.700 0.060 0.000 0.990 213 E HN 0.478 nan 8.360 nan 0.000 0.458 214 N N 0.089 118.817 118.700 0.047 0.000 2.424 214 N HA 0.192 4.932 4.740 -0.000 0.000 0.257 214 N C -0.693 174.838 175.510 0.035 0.000 1.250 214 N CA -0.242 52.831 53.050 0.039 0.000 0.946 214 N CB 1.241 39.745 38.487 0.029 0.000 1.175 214 N HN 0.170 nan 8.380 nan 0.000 0.477 215 V N 0.706 120.638 119.914 0.030 0.000 2.569 215 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 215 V C -0.907 175.202 176.094 0.025 0.000 1.044 215 V CA -0.379 61.938 62.300 0.027 0.000 0.874 215 V CB 1.621 33.460 31.823 0.027 0.000 1.002 215 V HN 0.661 nan 8.190 nan 0.000 0.424 216 T N 8.323 122.892 114.554 0.024 0.000 2.794 216 T HA 0.644 4.993 4.350 -0.000 0.000 0.280 216 T C -0.472 174.244 174.700 0.026 0.000 0.987 216 T CA -0.296 61.819 62.100 0.025 0.000 0.993 216 T CB 1.165 70.048 68.868 0.025 0.000 0.939 216 T HN 0.566 nan 8.240 nan 0.000 0.449 217 L N 4.594 125.834 121.223 0.029 0.000 2.329 217 L HA 0.482 4.822 4.340 -0.000 0.000 0.279 217 L C -2.353 174.544 176.870 0.045 0.000 1.014 217 L CA -2.494 52.365 54.840 0.031 0.000 0.814 217 L CB 1.605 43.680 42.059 0.026 0.000 1.257 217 L HN 0.327 nan 8.230 nan 0.000 0.424 218 P HA 0.026 nan 4.420 nan 0.000 0.272 218 P C 0.333 177.699 177.300 0.109 0.000 1.240 218 P CA -0.211 62.937 63.100 0.081 0.000 0.791 218 P CB 0.524 32.269 31.700 0.074 0.000 0.978 219 H N 1.669 120.773 119.070 0.056 0.000 2.357 219 H HA -0.247 4.309 4.556 -0.000 0.000 0.296 219 H C 1.657 177.080 175.328 0.159 0.000 1.108 219 H CA 2.647 58.742 56.048 0.078 0.000 1.273 219 H CB -0.166 29.644 29.762 0.081 0.000 1.367 219 H HN 0.586 nan 8.280 nan 0.000 0.498 220 E N -0.412 119.796 120.200 0.013 0.000 2.017 220 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 220 E C 2.057 178.687 176.600 0.050 0.000 0.997 220 E CA 1.529 57.916 56.400 -0.020 0.000 0.804 220 E CB -0.300 29.424 29.700 0.040 0.000 0.757 220 E HN 0.313 nan 8.360 nan 0.000 0.448 221 M N 1.022 120.678 119.600 0.093 0.000 2.149 221 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 221 M C 2.515 178.848 176.300 0.056 0.000 1.064 221 M CA 1.759 57.120 55.300 0.102 0.000 1.102 221 M CB -1.298 31.328 32.600 0.045 0.000 1.369 221 M HN 0.405 nan 8.290 nan 0.000 0.408 222 A N -0.890 121.934 122.820 0.007 0.000 1.940 222 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 222 A C 1.972 179.513 177.584 -0.071 0.000 1.176 222 A CA 1.430 53.445 52.037 -0.038 0.000 0.631 222 A CB -1.126 17.839 19.000 -0.059 0.000 0.814 222 A HN 0.519 nan 8.150 nan 0.000 0.446 223 H N -0.790 118.187 119.070 -0.156 0.000 2.518 223 H HA 0.024 4.580 4.556 -0.000 0.000 0.289 223 H C 1.744 177.027 175.328 -0.075 0.000 1.051 223 H CA 1.145 57.104 56.048 -0.149 0.000 1.280 223 H CB 0.056 29.683 29.762 -0.226 0.000 1.380 223 H HN 0.508 nan 8.280 nan 0.000 0.566 224 A N 0.655 123.520 122.820 0.075 0.000 2.460 224 A HA 0.329 4.649 4.320 -0.000 0.000 0.258 224 A C 0.191 177.797 177.584 0.037 0.000 1.300 224 A CA -0.106 51.967 52.037 0.060 0.000 0.913 224 A CB 0.379 19.442 19.000 0.104 0.000 1.031 224 A HN 0.012 nan 8.150 nan 0.000 0.512 225 V N 0.766 120.694 119.914 0.024 0.000 2.483 225 V HA 0.295 4.415 4.120 -0.000 0.000 0.297 225 V C -0.442 175.663 176.094 0.019 0.000 1.027 225 V CA -0.743 61.574 62.300 0.028 0.000 0.855 225 V CB 1.703 33.542 31.823 0.026 0.000 0.995 225 V HN 0.385 nan 8.190 nan 0.000 0.424 226 K N 3.503 123.921 120.400 0.031 0.000 2.159 226 K HA 0.838 5.158 4.320 -0.000 0.000 0.266 226 K C -0.589 176.027 176.600 0.026 0.000 0.975 226 K CA -0.572 55.728 56.287 0.023 0.000 0.865 226 K CB 2.307 34.824 32.500 0.028 0.000 1.087 226 K HN 0.622 nan 8.250 nan 0.000 0.446 227 V N -1.402 118.521 119.914 0.016 0.000 3.167 227 V HA 0.540 4.659 4.120 -0.000 0.000 0.310 227 V C -1.132 174.969 176.094 0.011 0.000 1.207 227 V CA -0.963 61.346 62.300 0.015 0.000 1.059 227 V CB 1.954 33.784 31.823 0.011 0.000 1.079 227 V HN 0.859 nan 8.190 nan 0.000 0.446 228 E N 0.505 120.711 120.200 0.010 0.000 2.199 228 E HA 0.413 4.763 4.350 -0.000 0.000 0.265 228 E C -0.849 175.754 176.600 0.005 0.000 0.882 228 E CA -0.786 55.618 56.400 0.007 0.000 0.759 228 E CB 1.780 31.485 29.700 0.008 0.000 1.148 228 E HN 0.700 nan 8.360 nan 0.000 0.412 229 K N 2.963 123.365 120.400 0.003 0.000 2.307 229 K HA 0.197 4.517 4.320 -0.000 0.000 0.285 229 K C -0.769 175.833 176.600 0.002 0.000 1.073 229 K CA 0.064 56.352 56.287 0.002 0.000 0.996 229 K CB 0.595 33.096 32.500 0.001 0.000 0.994 229 K HN 0.235 nan 8.250 nan 0.000 0.452 230 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