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 1lw4_1_B DATA FIRST_RESID 2 DATA SEQUENCE IDLRSDTVTK PTEEXRKAXA QAEVGDDVYG EDPTINELER LAAETFGKEA DATA SEQUENCE ALFVPSGTXG NQVSIXAHTQ RGDEVILEAD SHIFWYEVGA XAVLSGVXPH DATA SEQUENCE PVPGKNGAXD PDDVRKAIRP RNIHFPRTSL IAIENTHNRS GGRVVPLENI DATA SEQUENCE KEICTIAKEH GINVHIDGAR IFNASIASGV PVKEYAGYAD SVXFCLSXGL DATA SEQUENCE CAPVGSVVVG DRDFIERARK ARKXLGGGXR QAGVLAAAGI IALTKXVDRL DATA SEQUENCE KEDHENARFL ALKLKEIGYS VNPEDVKTNX VILRTDNLKV NAHGFIEALR DATA SEQUENCE NSGVLANAVS DTEIRLVTHK DVSRNDIEEA LNIFEKLFRK FS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.139 176.117 0.037 0.000 1.063 2 I CA 0.000 61.312 61.300 0.020 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 D N 7.174 127.620 120.400 0.078 0.000 2.411 3 D HA 0.394 5.034 4.640 -0.000 0.000 0.225 3 D C 0.219 176.633 176.300 0.190 0.000 1.156 3 D CA 0.121 54.192 54.000 0.119 0.000 0.874 3 D CB 1.191 42.073 40.800 0.137 0.000 1.034 3 D HN 0.491 nan 8.370 nan 0.000 0.502 4 L N 3.613 124.916 121.223 0.133 0.000 2.910 4 L HA 0.264 4.604 4.340 -0.000 0.000 0.252 4 L C 2.141 179.089 176.870 0.129 0.000 1.195 4 L CA -0.251 54.677 54.840 0.147 0.000 1.003 4 L CB 0.352 42.482 42.059 0.117 0.000 1.328 4 L HN 0.150 nan 8.230 nan 0.000 0.540 5 R N -0.310 120.253 120.500 0.106 0.000 2.073 5 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 5 R C 0.816 177.148 176.300 0.052 0.000 1.134 5 R CA 1.019 57.157 56.100 0.064 0.000 0.952 5 R CB 0.054 30.379 30.300 0.042 0.000 0.850 5 R HN 0.206 nan 8.270 nan 0.000 0.433 6 S N -1.304 114.424 115.700 0.047 0.000 2.615 6 S HA 0.046 4.516 4.470 -0.000 0.000 0.268 6 S C -1.320 173.239 174.600 -0.069 0.000 1.146 6 S CA -0.726 57.480 58.200 0.009 0.000 0.818 6 S CB 1.327 64.511 63.200 -0.027 0.000 1.111 6 S HN 0.267 nan 8.310 nan 0.000 0.465 7 D N 0.705 121.076 120.400 -0.049 0.000 2.340 7 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 7 D C 1.655 177.846 176.300 -0.182 0.000 1.039 7 D CA 0.997 54.917 54.000 -0.133 0.000 0.866 7 D CB -0.654 40.179 40.800 0.055 0.000 0.913 7 D HN 0.540 nan 8.370 nan 0.000 0.523 8 T N -1.553 112.919 114.554 -0.136 0.000 2.995 8 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 8 T C 1.902 176.528 174.700 -0.123 0.000 1.091 8 T CA 0.892 62.934 62.100 -0.097 0.000 1.128 8 T CB -0.708 68.125 68.868 -0.060 0.000 0.891 8 T HN 0.180 nan 8.240 nan 0.000 0.492 9 V N 1.204 120.994 119.914 -0.206 0.000 3.510 9 V HA 0.140 4.260 4.120 -0.000 0.000 0.270 9 V C 1.103 177.092 176.094 -0.174 0.000 1.201 9 V CA 0.213 62.408 62.300 -0.176 0.000 1.166 9 V CB -2.224 29.500 31.823 -0.166 0.000 0.825 9 V HN 0.648 nan 8.190 nan 0.000 0.484 10 T N 0.185 114.613 114.554 -0.209 0.000 2.934 10 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 10 T C -0.102 174.584 174.700 -0.023 0.000 1.042 10 T CA -0.133 61.916 62.100 -0.085 0.000 1.145 10 T CB 0.514 69.362 68.868 -0.034 0.000 0.982 10 T HN 0.632 nan 8.240 nan 0.000 0.544 11 K N 3.227 123.633 120.400 0.011 0.000 2.166 11 K HA 0.452 4.772 4.320 -0.000 0.000 0.245 11 K C -2.632 173.979 176.600 0.019 0.000 0.967 11 K CA -2.358 53.938 56.287 0.014 0.000 0.863 11 K CB 1.044 33.556 32.500 0.019 0.000 1.107 11 K HN 0.383 nan 8.250 nan 0.000 0.436 12 P HA -0.065 nan 4.420 nan 0.000 0.266 12 P C -0.365 176.944 177.300 0.015 0.000 1.195 12 P CA 0.012 63.121 63.100 0.016 0.000 0.768 12 P CB 0.343 32.051 31.700 0.014 0.000 0.838 13 T N -0.717 113.845 114.554 0.013 0.000 2.788 13 T HA 0.142 4.492 4.350 -0.000 0.000 0.287 13 T C 1.177 175.881 174.700 0.007 0.000 1.007 13 T CA -0.493 61.613 62.100 0.011 0.000 1.005 13 T CB 0.629 69.501 68.868 0.007 0.000 1.012 13 T HN 0.263 nan 8.240 nan 0.000 0.530 14 E N 0.282 120.485 120.200 0.005 0.000 2.110 14 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 14 E C 1.032 177.633 176.600 0.001 0.000 0.988 14 E CA 0.801 57.203 56.400 0.003 0.000 0.804 14 E CB -0.258 29.444 29.700 0.003 0.000 0.745 14 E HN 0.882 nan 8.360 nan 0.000 0.458 18 K N 1.692 122.091 120.400 -0.002 0.000 2.057 18 K HA 0.318 4.638 4.320 -0.000 0.000 0.206 18 K C 1.112 177.708 176.600 -0.006 0.000 1.050 18 K CA 1.400 57.685 56.287 -0.003 0.000 0.935 18 K CB -0.565 31.933 32.500 -0.003 0.000 0.715 18 K HN 0.343 nan 8.250 nan 0.000 0.439 22 Q N -0.075 119.719 119.800 -0.009 0.000 2.247 22 Q HA 0.756 5.096 4.340 -0.000 0.000 0.204 22 Q C 0.801 176.793 176.000 -0.013 0.000 0.872 22 Q CA 0.965 56.762 55.803 -0.010 0.000 0.951 22 Q CB -0.626 28.106 28.738 -0.009 0.000 1.099 22 Q HN 2.020 nan 8.270 nan 0.000 0.501 23 A N 1.014 123.824 122.820 -0.017 0.000 2.546 23 A HA 0.506 4.825 4.320 -0.000 0.000 0.243 23 A C 0.566 178.138 177.584 -0.021 0.000 1.063 23 A CA 0.521 52.544 52.037 -0.023 0.000 0.757 23 A CB -0.475 18.507 19.000 -0.031 0.000 0.991 23 A HN 0.905 nan 8.150 nan 0.000 0.503 24 E N 1.625 121.812 120.200 -0.022 0.000 2.152 24 E HA 0.500 4.850 4.350 -0.000 0.000 0.285 24 E C -0.086 176.500 176.600 -0.023 0.000 1.043 24 E CA -0.083 56.305 56.400 -0.019 0.000 0.839 24 E CB 0.537 30.227 29.700 -0.017 0.000 1.069 24 E HN 1.955 nan 8.360 nan 0.000 0.399 25 V N -0.587 119.315 119.914 -0.019 0.000 3.158 25 V HA 1.055 5.175 4.120 -0.000 0.000 0.315 25 V C 0.489 176.576 176.094 -0.010 0.000 1.148 25 V CA 0.026 62.315 62.300 -0.018 0.000 1.042 25 V CB 1.878 33.691 31.823 -0.016 0.000 1.101 25 V HN 1.245 nan 8.190 nan 0.000 0.448 26 G N -0.324 108.474 108.800 -0.002 0.000 2.600 26 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 26 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 26 G C -1.999 172.919 174.900 0.031 0.000 1.408 26 G CA -0.430 44.674 45.100 0.006 0.000 0.782 26 G HN 0.827 nan 8.290 nan 0.000 0.482 27 D N -0.133 120.302 120.400 0.058 0.000 2.352 27 D HA 0.175 4.815 4.640 -0.000 0.000 0.245 27 D C 0.699 177.094 176.300 0.159 0.000 1.224 27 D CA -0.239 53.840 54.000 0.131 0.000 0.879 27 D CB 1.693 42.625 40.800 0.219 0.000 1.057 27 D HN 0.353 nan 8.370 nan 0.000 0.491 28 D N 2.593 123.053 120.400 0.099 0.000 2.218 28 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 28 D C 1.793 178.128 176.300 0.057 0.000 0.976 28 D CA 0.761 54.805 54.000 0.073 0.000 0.853 28 D CB 0.447 41.280 40.800 0.055 0.000 0.939 28 D HN 0.230 nan 8.370 nan 0.000 0.481 29 V N -0.101 119.835 119.914 0.037 0.000 2.594 29 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 29 V C 1.228 177.205 176.094 -0.195 0.000 1.069 29 V CA 1.372 63.608 62.300 -0.108 0.000 1.082 29 V CB -0.731 30.967 31.823 -0.208 0.000 0.680 29 V HN 0.339 nan 8.190 nan 0.000 0.469 30 Y N 0.073 120.374 120.300 0.001 0.000 2.468 30 Y HA 0.454 5.004 4.550 -0.000 0.000 0.268 30 Y C 1.855 177.756 175.900 0.001 0.000 1.177 30 Y CA 0.265 58.365 58.100 -0.000 0.000 1.265 30 Y CB -0.103 38.356 38.460 -0.001 0.000 1.103 30 Y HN 0.286 nan 8.280 nan 0.000 0.522 31 G N 0.972 109.840 108.800 0.114 0.000 2.198 31 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 31 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 31 G C 0.556 175.501 174.900 0.075 0.000 1.025 31 G CA 0.527 45.671 45.100 0.073 0.000 0.769 31 G HN 0.556 nan 8.290 nan 0.000 0.507 32 E N -0.402 119.854 120.200 0.093 0.000 2.501 32 E HA 0.068 4.418 4.350 -0.000 0.000 0.200 32 E C 0.122 176.741 176.600 0.031 0.000 1.016 32 E CA -0.337 56.097 56.400 0.057 0.000 0.921 32 E CB 0.528 30.259 29.700 0.051 0.000 1.034 32 E HN 0.454 nan 8.360 nan 0.000 0.468 33 D N 1.353 121.769 120.400 0.028 0.000 2.380 33 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 33 D C -1.865 174.431 176.300 -0.008 0.000 1.154 33 D CA -2.255 51.747 54.000 0.003 0.000 0.859 33 D CB 1.500 42.296 40.800 -0.007 0.000 1.045 33 D HN -0.109 nan 8.370 nan 0.000 0.495 34 P HA -0.114 nan 4.420 nan 0.000 0.215 34 P C 1.209 178.496 177.300 -0.021 0.000 1.153 34 P CA 1.236 64.330 63.100 -0.011 0.000 0.853 34 P CB 0.316 32.010 31.700 -0.010 0.000 0.788 35 T N -0.575 113.956 114.554 -0.038 0.000 2.812 35 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 35 T C 1.761 176.408 174.700 -0.087 0.000 1.042 35 T CA 0.736 62.801 62.100 -0.058 0.000 1.140 35 T CB -0.630 68.195 68.868 -0.071 0.000 0.870 35 T HN -0.027 nan 8.240 nan 0.000 0.445 36 I N 2.334 122.840 120.570 -0.107 0.000 2.226 36 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 36 I C 2.117 178.202 176.117 -0.053 0.000 1.100 36 I CA 1.280 62.496 61.300 -0.141 0.000 1.374 36 I CB -1.030 36.903 38.000 -0.112 0.000 1.057 36 I HN 0.218 nan 8.210 nan 0.000 0.413 37 N N 0.828 119.515 118.700 -0.020 0.000 2.149 37 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 37 N C 1.811 177.332 175.510 0.018 0.000 1.019 37 N CA 1.206 54.261 53.050 0.009 0.000 0.857 37 N CB -0.316 38.179 38.487 0.013 0.000 0.997 37 N HN 0.363 nan 8.380 nan 0.000 0.426 38 E N 0.757 120.961 120.200 0.006 0.000 2.107 38 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 38 E C 1.820 178.441 176.600 0.034 0.000 0.982 38 E CA 0.385 56.796 56.400 0.018 0.000 0.809 38 E CB -0.417 29.287 29.700 0.007 0.000 0.756 38 E HN 0.229 nan 8.360 nan 0.000 0.459 39 L N 1.067 122.298 121.223 0.013 0.000 2.046 39 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 39 L C 1.821 178.755 176.870 0.106 0.000 1.077 39 L CA 2.019 56.885 54.840 0.043 0.000 0.747 39 L CB -0.510 41.529 42.059 -0.032 0.000 0.896 39 L HN 0.159 nan 8.230 nan 0.000 0.432 40 E N -0.717 119.534 120.200 0.086 0.000 2.106 40 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 40 E C 2.277 178.953 176.600 0.126 0.000 0.984 40 E CA 0.986 57.458 56.400 0.120 0.000 0.806 40 E CB -0.246 29.510 29.700 0.094 0.000 0.750 40 E HN 0.459 nan 8.360 nan 0.000 0.458 41 R N 0.947 121.504 120.500 0.096 0.000 2.073 41 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 41 R C 2.438 178.808 176.300 0.117 0.000 1.134 41 R CA 1.042 57.197 56.100 0.093 0.000 0.952 41 R CB -0.247 30.093 30.300 0.066 0.000 0.850 41 R HN 0.148 nan 8.270 nan 0.000 0.433 42 L N 0.822 122.117 121.223 0.120 0.000 2.046 42 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 42 L C 2.279 179.278 176.870 0.215 0.000 1.077 42 L CA 2.149 57.072 54.840 0.138 0.000 0.747 42 L CB -0.680 41.450 42.059 0.118 0.000 0.896 42 L HN 0.245 nan 8.230 nan 0.000 0.432 43 A N -0.422 122.566 122.820 0.279 0.000 1.877 43 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 43 A C 2.463 180.288 177.584 0.401 0.000 1.186 43 A CA 1.897 54.194 52.037 0.434 0.000 0.620 43 A CB -1.235 18.058 19.000 0.489 0.000 0.822 43 A HN 0.579 nan 8.150 nan 0.000 0.443 44 A N -0.398 122.584 122.820 0.270 0.000 1.877 44 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 44 A C 2.067 179.781 177.584 0.216 0.000 1.186 44 A CA 1.870 54.044 52.037 0.228 0.000 0.620 44 A CB -0.594 18.502 19.000 0.160 0.000 0.822 44 A HN 0.685 nan 8.150 nan 0.000 0.443 45 E N -0.740 119.564 120.200 0.173 0.000 2.051 45 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 45 E C 1.979 178.651 176.600 0.120 0.000 0.991 45 E CA 1.738 58.212 56.400 0.124 0.000 0.799 45 E CB -0.220 29.537 29.700 0.095 0.000 0.748 45 E HN 0.533 nan 8.360 nan 0.000 0.449 46 T N 0.135 114.785 114.554 0.160 0.000 2.759 46 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 46 T C 1.091 175.758 174.700 -0.055 0.000 1.042 46 T CA 1.274 63.419 62.100 0.076 0.000 1.140 46 T CB -0.268 68.687 68.868 0.144 0.000 0.864 46 T HN 0.164 nan 8.240 nan 0.000 0.455 47 F N 0.574 120.535 119.950 0.019 0.000 2.765 47 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 47 F C 1.775 177.577 175.800 0.004 0.000 1.111 47 F CA -0.303 57.693 58.000 -0.007 0.000 1.359 47 F CB -0.317 38.688 39.000 0.008 0.000 1.097 47 F HN 0.253 nan 8.300 nan 0.000 0.577 48 G N 0.962 109.840 108.800 0.131 0.000 2.221 48 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 48 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 48 G C 0.195 175.150 174.900 0.092 0.000 1.041 48 G CA -0.036 45.109 45.100 0.075 0.000 0.807 48 G HN 0.133 nan 8.290 nan 0.000 0.502 49 K N -0.358 120.124 120.400 0.135 0.000 2.350 49 K HA 0.420 4.740 4.320 -0.000 0.000 0.241 49 K C 1.357 178.021 176.600 0.108 0.000 0.994 49 K CA -0.274 56.085 56.287 0.119 0.000 0.839 49 K CB 1.244 33.832 32.500 0.147 0.000 1.244 49 K HN 0.440 nan 8.250 nan 0.000 0.443 50 E N -0.205 120.052 120.200 0.095 0.000 2.435 50 E HA 0.180 4.530 4.350 -0.000 0.000 0.195 50 E C 0.082 176.738 176.600 0.094 0.000 1.029 50 E CA 0.036 56.487 56.400 0.085 0.000 0.865 50 E CB 0.417 30.160 29.700 0.071 0.000 0.833 50 E HN 0.415 nan 8.360 nan 0.000 0.510 51 A N 0.428 123.317 122.820 0.115 0.000 2.609 51 A HA 0.803 5.123 4.320 -0.000 0.000 0.291 51 A C -1.479 176.183 177.584 0.130 0.000 1.096 51 A CA -0.327 51.777 52.037 0.111 0.000 0.684 51 A CB 1.866 20.925 19.000 0.098 0.000 1.282 51 A HN 0.278 nan 8.150 nan 0.000 0.412 52 A N -0.404 122.483 122.820 0.111 0.000 2.606 52 A HA 0.826 5.146 4.320 -0.000 0.000 0.293 52 A C -1.988 175.643 177.584 0.079 0.000 1.082 52 A CA -0.393 51.712 52.037 0.113 0.000 0.685 52 A CB 1.526 20.613 19.000 0.146 0.000 1.284 52 A HN 2.139 nan 8.150 nan 0.000 0.408 53 L N 0.707 121.965 121.223 0.058 0.000 2.470 53 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 53 L C -1.440 175.457 176.870 0.045 0.000 0.964 53 L CA -0.364 54.498 54.840 0.037 0.000 0.839 53 L CB 1.521 43.561 42.059 -0.032 0.000 1.276 53 L HN 0.740 nan 8.230 nan 0.000 0.403 54 F N 6.282 126.196 119.950 -0.059 0.000 2.396 54 F HA 0.691 5.218 4.527 -0.000 0.000 0.343 54 F C -0.338 175.416 175.800 -0.076 0.000 1.104 54 F CA -0.043 57.910 58.000 -0.078 0.000 1.161 54 F CB 1.111 40.081 39.000 -0.049 0.000 1.146 54 F HN 0.403 nan 8.300 nan 0.000 0.522 55 V N 3.380 122.747 119.914 -0.912 0.000 3.078 55 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 55 V C -2.641 172.933 176.094 -0.866 0.000 1.138 55 V CA -2.016 59.884 62.300 -0.667 0.000 1.007 55 V CB 1.613 33.224 31.823 -0.354 0.000 1.045 55 V HN 0.551 nan 8.190 nan 0.000 0.432 56 P HA 0.050 nan 4.420 nan 0.000 0.222 56 P C 0.367 177.529 177.300 -0.229 0.000 1.147 56 P CA 1.625 64.547 63.100 -0.297 0.000 0.790 56 P CB 0.091 31.706 31.700 -0.141 0.000 0.780 57 S N -4.360 111.205 115.700 -0.225 0.000 2.587 57 S HA 0.528 4.998 4.470 -0.000 0.000 0.269 57 S C 1.117 175.630 174.600 -0.144 0.000 1.154 57 S CA -0.294 57.816 58.200 -0.149 0.000 0.824 57 S CB 0.897 64.048 63.200 -0.081 0.000 1.118 57 S HN 0.005 nan 8.310 nan 0.000 0.462 58 G N 0.676 109.410 108.800 -0.111 0.000 2.422 58 G HA2 0.147 4.107 3.960 -0.000 0.000 0.218 58 G HA3 0.147 4.107 3.960 -0.000 0.000 0.218 58 G C 0.643 175.516 174.900 -0.044 0.000 1.140 58 G CA 1.059 46.102 45.100 -0.094 0.000 0.775 58 G HN 0.822 nan 8.290 nan 0.000 0.545 62 N N 0.420 119.141 118.700 0.035 0.000 2.142 62 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 62 N C 2.142 177.625 175.510 -0.045 0.000 1.023 62 N CA 1.229 54.299 53.050 0.033 0.000 0.852 62 N CB 0.021 38.579 38.487 0.119 0.000 0.998 62 N HN 0.136 nan 8.380 nan 0.000 0.424 63 Q N 0.531 120.323 119.800 -0.015 0.000 2.119 63 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 63 Q C 2.483 178.452 176.000 -0.052 0.000 0.972 63 Q CA 1.076 56.866 55.803 -0.022 0.000 0.847 63 Q CB -0.578 28.156 28.738 -0.007 0.000 0.903 63 Q HN 0.464 nan 8.270 nan 0.000 0.433 64 V N -2.136 117.733 119.914 -0.075 0.000 2.667 64 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 64 V C 2.094 178.104 176.094 -0.139 0.000 1.065 64 V CA 1.676 63.907 62.300 -0.115 0.000 1.083 64 V CB -0.657 31.080 31.823 -0.144 0.000 0.692 64 V HN 0.057 nan 8.190 nan 0.000 0.468 65 S N 0.488 116.131 115.700 -0.095 0.000 2.368 65 S HA 0.159 4.629 4.470 -0.000 0.000 0.224 65 S C 1.127 175.738 174.600 0.018 0.000 1.029 65 S CA 1.122 59.320 58.200 -0.004 0.000 0.988 65 S CB -0.436 62.661 63.200 -0.171 0.000 0.838 65 S HN 0.560 nan 8.310 nan 0.000 0.462 69 H N 1.155 120.333 119.070 0.181 0.000 2.592 69 H HA 0.191 4.747 4.556 -0.000 0.000 0.265 69 H C 0.952 176.327 175.328 0.077 0.000 0.955 69 H CA 1.716 57.854 56.048 0.150 0.000 1.175 69 H CB 0.636 30.466 29.762 0.113 0.000 1.433 69 H HN 0.661 nan 8.280 nan 0.000 0.537 70 T N -1.875 112.780 114.554 0.168 0.000 2.888 70 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 70 T C -0.178 174.561 174.700 0.064 0.000 1.063 70 T CA -0.963 61.197 62.100 0.101 0.000 1.010 70 T CB 3.141 72.057 68.868 0.080 0.000 1.214 70 T HN 0.015 nan 8.240 nan 0.000 0.533 71 Q N 0.012 119.842 119.800 0.050 0.000 2.433 71 Q HA 0.457 4.797 4.340 -0.000 0.000 0.279 71 Q C -0.496 175.522 176.000 0.030 0.000 1.105 71 Q CA -1.265 54.559 55.803 0.035 0.000 0.815 71 Q CB 2.458 31.216 28.738 0.034 0.000 1.403 71 Q HN 0.836 nan 8.270 nan 0.000 0.435 72 R N -0.349 120.164 120.500 0.021 0.000 2.583 72 R HA 0.225 4.565 4.340 -0.000 0.000 0.274 72 R C 0.613 176.927 176.300 0.022 0.000 0.998 72 R CA 1.077 57.188 56.100 0.019 0.000 1.081 72 R CB -0.265 30.043 30.300 0.012 0.000 0.940 72 R HN 0.871 nan 8.270 nan 0.000 0.413 73 G N 1.327 110.141 108.800 0.024 0.000 2.199 73 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 73 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 73 G C -0.352 174.571 174.900 0.038 0.000 0.982 73 G CA 0.321 45.438 45.100 0.029 0.000 0.632 73 G HN 0.734 nan 8.290 nan 0.000 0.529 74 D N 0.667 121.089 120.400 0.037 0.000 2.371 74 D HA 0.515 5.155 4.640 -0.000 0.000 0.242 74 D C 0.612 176.935 176.300 0.038 0.000 1.218 74 D CA 0.212 54.236 54.000 0.040 0.000 0.945 74 D CB 0.582 41.406 40.800 0.040 0.000 1.137 74 D HN 0.451 nan 8.370 nan 0.000 0.464 75 E N -0.451 119.770 120.200 0.035 0.000 2.212 75 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 75 E C -1.256 175.351 176.600 0.012 0.000 0.902 75 E CA -0.820 55.599 56.400 0.032 0.000 0.779 75 E CB 2.037 31.770 29.700 0.054 0.000 1.172 75 E HN 0.011 nan 8.360 nan 0.000 0.409 76 V N 4.754 124.673 119.914 0.008 0.000 2.407 76 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 76 V C -0.032 176.046 176.094 -0.026 0.000 1.018 76 V CA -0.616 61.680 62.300 -0.008 0.000 0.842 76 V CB 1.197 33.025 31.823 0.008 0.000 0.996 76 V HN 0.636 nan 8.190 nan 0.000 0.426 77 I N 6.874 127.408 120.570 -0.059 0.000 2.496 77 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 77 I C -0.468 175.622 176.117 -0.045 0.000 1.080 77 I CA 0.055 61.303 61.300 -0.086 0.000 1.404 77 I CB 0.998 38.900 38.000 -0.163 0.000 1.403 77 I HN 0.517 nan 8.210 nan 0.000 0.539 78 L N 4.122 125.318 121.223 -0.044 0.000 2.568 78 L HA 0.560 4.900 4.340 -0.000 0.000 0.257 78 L C -0.492 176.392 176.870 0.025 0.000 1.024 78 L CA -0.949 53.893 54.840 0.003 0.000 0.854 78 L CB 0.682 42.752 42.059 0.020 0.000 1.460 78 L HN 0.318 nan 8.230 nan 0.000 0.409 79 E N 0.765 121.030 120.200 0.108 0.000 2.384 79 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 79 E C 1.060 177.810 176.600 0.250 0.000 1.012 79 E CA 0.674 57.171 56.400 0.161 0.000 0.901 79 E CB 1.849 31.682 29.700 0.222 0.000 0.967 79 E HN 0.866 nan 8.360 nan 0.000 0.435 80 A N 4.781 127.745 122.820 0.239 0.000 2.042 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 80 A C 1.060 179.062 177.584 0.697 0.000 1.167 80 A CA 1.701 53.969 52.037 0.385 0.000 0.649 80 A CB 0.057 19.225 19.000 0.281 0.000 0.809 80 A HN 0.575 nan 8.150 nan 0.000 0.457 81 D N -0.438 120.290 120.400 0.547 0.000 2.593 81 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 81 D C 0.148 176.704 176.300 0.427 0.000 1.257 81 D CA 0.448 54.709 54.000 0.435 0.000 0.828 81 D CB 0.278 41.226 40.800 0.247 0.000 1.049 81 D HN 0.495 nan 8.370 nan 0.000 0.490 82 S N -0.586 115.446 115.700 0.553 0.000 2.592 82 S HA 0.055 4.525 4.470 -0.000 0.000 0.271 82 S C 1.390 176.259 174.600 0.449 0.000 1.326 82 S CA -0.431 57.993 58.200 0.374 0.000 1.024 82 S CB 1.971 65.374 63.200 0.338 0.000 0.921 82 S HN 0.208 nan 8.310 nan 0.000 0.527 83 H N 1.605 120.808 119.070 0.221 0.000 2.352 83 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 83 H C 1.624 177.135 175.328 0.305 0.000 1.097 83 H CA 2.262 58.466 56.048 0.261 0.000 1.311 83 H CB -0.101 29.721 29.762 0.099 0.000 1.377 83 H HN 0.735 nan 8.280 nan 0.000 0.504 84 I N -0.104 120.699 120.570 0.388 0.000 2.264 84 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 84 I C 2.341 178.628 176.117 0.284 0.000 1.111 84 I CA 0.994 62.477 61.300 0.305 0.000 1.382 84 I CB -0.374 37.779 38.000 0.254 0.000 1.060 84 I HN 0.145 nan 8.210 nan 0.000 0.418 85 F N -0.147 119.874 119.950 0.119 0.000 2.270 85 F HA -0.098 4.429 4.527 -0.000 0.000 0.295 85 F C 1.683 177.372 175.800 -0.185 0.000 1.087 85 F CA 1.028 59.008 58.000 -0.033 0.000 1.365 85 F CB -0.297 38.696 39.000 -0.012 0.000 1.056 85 F HN -0.004 nan 8.300 nan 0.000 0.506 86 W N -2.436 118.821 121.300 -0.071 0.000 2.735 86 W HA 0.119 4.779 4.660 -0.000 0.000 0.264 86 W C 1.079 177.351 176.519 -0.412 0.000 1.233 86 W CA 0.445 57.612 57.345 -0.296 0.000 1.408 86 W CB -0.446 28.902 29.460 -0.186 0.000 1.038 86 W HN -0.156 nan 8.180 nan 0.000 0.603 87 Y N 0.104 120.305 120.300 -0.165 0.000 2.660 87 Y HA 0.240 4.790 4.550 -0.000 0.000 0.254 87 Y C 0.502 176.270 175.900 -0.220 0.000 1.176 87 Y CA 0.089 57.989 58.100 -0.334 0.000 1.195 87 Y CB 0.143 38.122 38.460 -0.802 0.000 1.190 87 Y HN -0.112 nan 8.280 nan 0.000 0.535 88 E N 0.168 120.376 120.200 0.014 0.000 2.939 88 E HA 0.210 4.560 4.350 -0.000 0.000 0.215 88 E C 0.273 176.894 176.600 0.035 0.000 1.025 88 E CA -0.059 56.392 56.400 0.085 0.000 1.259 88 E CB 0.581 30.374 29.700 0.155 0.000 1.228 88 E HN 0.179 nan 8.360 nan 0.000 0.443 89 V N -0.486 119.424 119.914 -0.006 0.000 3.669 89 V HA -0.351 3.769 4.120 -0.000 0.000 0.202 89 V C 1.196 177.271 176.094 -0.032 0.000 0.483 89 V CA 1.036 63.321 62.300 -0.025 0.000 1.003 89 V CB -2.643 29.179 31.823 -0.002 0.000 1.111 89 V HN 0.715 nan 8.190 nan 0.000 1.168 90 G N -1.622 107.154 108.800 -0.040 0.000 2.203 90 G HA2 0.025 3.985 3.960 -0.000 0.000 0.263 90 G HA3 0.025 3.985 3.960 -0.000 0.000 0.263 90 G C 0.581 175.480 174.900 -0.001 0.000 1.012 90 G CA 0.668 45.750 45.100 -0.030 0.000 0.749 90 G HN 2.416 nan 8.290 nan 0.000 0.512 94 V N 1.575 121.491 119.914 0.003 0.000 2.323 94 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 94 V C 2.459 178.552 176.094 -0.002 0.000 1.041 94 V CA 2.162 64.461 62.300 -0.002 0.000 1.025 94 V CB -0.810 31.010 31.823 -0.005 0.000 0.656 94 V HN 0.543 nan 8.190 nan 0.000 0.451 95 L N -0.474 120.749 121.223 -0.001 0.000 2.095 95 L HA -0.015 4.325 4.340 -0.000 0.000 0.204 95 L C 2.233 179.101 176.870 -0.003 0.000 1.080 95 L CA 1.437 56.274 54.840 -0.005 0.000 0.759 95 L CB -0.499 41.555 42.059 -0.008 0.000 0.914 95 L HN 0.253 nan 8.230 nan 0.000 0.439 96 S N -0.831 114.871 115.700 0.004 0.000 2.523 96 S HA 0.214 4.684 4.470 -0.000 0.000 0.217 96 S C 1.263 175.870 174.600 0.012 0.000 0.996 96 S CA 0.461 58.666 58.200 0.008 0.000 0.921 96 S CB 0.807 64.016 63.200 0.015 0.000 0.829 96 S HN 0.569 nan 8.310 nan 0.000 0.495 97 G N 2.353 111.160 108.800 0.011 0.000 2.273 97 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.280 97 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.280 97 G C 0.209 175.120 174.900 0.017 0.000 1.047 97 G CA 0.545 45.652 45.100 0.012 0.000 0.869 97 G HN 0.824 nan 8.290 nan 0.000 0.502 101 H N 2.284 121.197 119.070 -0.261 0.000 2.645 101 H HA 0.411 4.967 4.556 -0.000 0.000 0.257 101 H C -2.638 172.533 175.328 -0.262 0.000 1.269 101 H CA -1.807 54.110 56.048 -0.220 0.000 1.409 101 H CB 1.265 30.938 29.762 -0.149 0.000 1.434 101 H HN 0.046 nan 8.280 nan 0.000 0.505 102 P HA 0.011 nan 4.420 nan 0.000 0.267 102 P C -0.667 176.653 177.300 0.033 0.000 1.205 102 P CA -0.023 62.963 63.100 -0.191 0.000 0.765 102 P CB 1.103 32.651 31.700 -0.252 0.000 0.828 103 V N 6.523 126.463 119.914 0.043 0.000 2.577 103 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 103 V C -2.247 173.880 176.094 0.057 0.000 1.042 103 V CA -2.161 60.172 62.300 0.054 0.000 0.872 103 V CB 2.022 33.857 31.823 0.019 0.000 0.998 103 V HN 0.444 nan 8.190 nan 0.000 0.423 104 P HA 0.327 nan 4.420 nan 0.000 0.266 104 P C 0.014 177.325 177.300 0.019 0.000 1.195 104 P CA 0.380 63.511 63.100 0.050 0.000 0.768 104 P CB 0.665 32.389 31.700 0.039 0.000 0.838 105 G N 1.386 110.184 108.800 -0.003 0.000 2.619 105 G HA2 0.616 4.576 3.960 -0.000 0.000 0.296 105 G HA3 0.616 4.576 3.960 -0.000 0.000 0.296 105 G C -1.452 173.398 174.900 -0.083 0.000 1.334 105 G CA -0.963 44.107 45.100 -0.050 0.000 0.934 105 G HN 0.390 nan 8.290 nan 0.000 0.476 106 K N 0.674 121.022 120.400 -0.086 0.000 2.347 106 K HA 0.425 4.745 4.320 -0.000 0.000 0.262 106 K C 0.078 176.605 176.600 -0.123 0.000 1.052 106 K CA -0.889 55.347 56.287 -0.085 0.000 0.946 106 K CB 0.712 33.181 32.500 -0.052 0.000 1.220 106 K HN 0.289 nan 8.250 nan 0.000 0.450 107 N N 2.799 121.397 118.700 -0.170 0.000 2.725 107 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 107 N C 0.698 176.049 175.510 -0.266 0.000 1.031 107 N CA 1.465 54.401 53.050 -0.190 0.000 0.720 107 N CB -1.308 37.129 38.487 -0.084 0.000 0.930 107 N HN 1.167 nan 8.380 nan 0.000 0.543 108 G N -2.457 106.026 108.800 -0.528 0.000 2.225 108 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 108 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 108 G C 0.342 175.173 174.900 -0.116 0.000 0.988 108 G CA 0.947 45.820 45.100 -0.378 0.000 0.625 108 G HN 1.127 nan 8.290 nan 0.000 0.527 112 P HA -0.117 nan 4.420 nan 0.000 0.217 112 P C 0.811 178.095 177.300 -0.026 0.000 1.151 112 P CA 1.022 64.107 63.100 -0.026 0.000 0.849 112 P CB 0.362 32.048 31.700 -0.023 0.000 0.787 113 D N -0.910 119.476 120.400 -0.022 0.000 2.144 113 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 113 D C 1.457 177.740 176.300 -0.030 0.000 0.984 113 D CA 1.075 55.062 54.000 -0.020 0.000 0.834 113 D CB -0.566 40.225 40.800 -0.015 0.000 0.955 113 D HN 0.191 nan 8.370 nan 0.000 0.465 114 D N 0.166 120.548 120.400 -0.030 0.000 2.144 114 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 114 D C 2.312 178.575 176.300 -0.063 0.000 0.978 114 D CA 0.293 54.273 54.000 -0.034 0.000 0.833 114 D CB -0.042 40.746 40.800 -0.021 0.000 0.961 114 D HN 0.068 nan 8.370 nan 0.000 0.470 115 V N 0.936 120.810 119.914 -0.068 0.000 2.343 115 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 115 V C 2.570 178.584 176.094 -0.134 0.000 1.051 115 V CA 1.408 63.646 62.300 -0.104 0.000 1.036 115 V CB -0.411 31.366 31.823 -0.077 0.000 0.654 115 V HN 0.123 nan 8.190 nan 0.000 0.451 116 R N 0.307 120.751 120.500 -0.093 0.000 2.091 116 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 116 R C 2.313 178.538 176.300 -0.125 0.000 1.136 116 R CA 1.719 57.761 56.100 -0.096 0.000 0.959 116 R CB -0.134 30.149 30.300 -0.028 0.000 0.856 116 R HN 0.477 nan 8.270 nan 0.000 0.437 117 K N -0.648 119.694 120.400 -0.096 0.000 2.288 117 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 117 K C 1.745 178.267 176.600 -0.131 0.000 1.048 117 K CA 0.851 57.085 56.287 -0.088 0.000 0.956 117 K CB 0.181 32.651 32.500 -0.049 0.000 0.746 117 K HN 0.178 nan 8.250 nan 0.000 0.461 118 A N 1.256 123.953 122.820 -0.206 0.000 2.119 118 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 118 A C 0.960 178.248 177.584 -0.493 0.000 1.152 118 A CA 0.181 51.968 52.037 -0.418 0.000 0.708 118 A CB -0.255 18.412 19.000 -0.556 0.000 0.805 118 A HN 0.120 nan 8.150 nan 0.000 0.460 119 I N 2.004 122.370 120.570 -0.339 0.000 2.533 119 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 119 I C 0.176 176.166 176.117 -0.211 0.000 1.109 119 I CA -0.461 60.654 61.300 -0.309 0.000 1.412 119 I CB 0.426 38.172 38.000 -0.424 0.000 1.396 119 I HN 0.180 nan 8.210 nan 0.000 0.543 120 R N 6.702 127.114 120.500 -0.147 0.000 2.491 120 R HA 0.294 4.634 4.340 -0.000 0.000 0.283 120 R C -2.195 174.128 176.300 0.038 0.000 1.072 120 R CA -1.598 54.458 56.100 -0.074 0.000 1.048 120 R CB -0.193 30.105 30.300 -0.003 0.000 0.983 120 R HN 0.315 nan 8.270 nan 0.000 0.450 121 P HA 0.151 nan 4.420 nan 0.000 0.274 121 P C -0.282 177.165 177.300 0.246 0.000 1.246 121 P CA -0.253 62.958 63.100 0.184 0.000 0.795 121 P CB 0.469 32.309 31.700 0.233 0.000 1.006 122 R N 2.048 122.642 120.500 0.157 0.000 2.345 122 R HA 0.258 4.598 4.340 -0.000 0.000 0.331 122 R C 0.050 176.403 176.300 0.088 0.000 1.067 122 R CA -0.002 56.168 56.100 0.117 0.000 0.962 122 R CB -1.285 29.061 30.300 0.077 0.000 0.987 122 R HN 0.655 nan 8.270 nan 0.000 0.451 123 N N 2.274 121.008 118.700 0.057 0.000 2.405 123 N HA 0.147 4.887 4.740 -0.000 0.000 0.274 123 N C 0.352 175.768 175.510 -0.157 0.000 1.170 123 N CA -0.598 52.383 53.050 -0.115 0.000 0.848 123 N CB 1.862 40.118 38.487 -0.385 0.000 1.629 123 N HN 0.367 nan 8.380 nan 0.000 0.481 124 I N 2.342 122.820 120.570 -0.154 0.000 2.423 124 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 124 I C 1.076 177.047 176.117 -0.244 0.000 1.151 124 I CA 1.507 62.700 61.300 -0.178 0.000 1.421 124 I CB 0.071 37.943 38.000 -0.213 0.000 1.079 124 I HN 0.559 nan 8.210 nan 0.000 0.431 125 H N -0.465 118.384 119.070 -0.368 0.000 2.502 125 H HA 0.090 4.645 4.556 -0.000 0.000 0.283 125 H C -0.315 174.982 175.328 -0.051 0.000 1.015 125 H CA 0.470 56.343 56.048 -0.292 0.000 1.298 125 H CB -0.066 29.437 29.762 -0.432 0.000 1.411 125 H HN 0.132 nan 8.280 nan 0.000 0.556 126 F N 0.518 120.543 119.950 0.125 0.000 2.450 126 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 126 F C -1.994 173.834 175.800 0.048 0.000 1.093 126 F CA -4.313 53.733 58.000 0.077 0.000 1.003 126 F CB 0.476 39.517 39.000 0.068 0.000 1.151 126 F HN -0.185 nan 8.300 nan 0.000 0.474 127 P HA 0.219 nan 4.420 nan 0.000 0.272 127 P C -0.598 176.777 177.300 0.125 0.000 1.240 127 P CA -0.695 62.487 63.100 0.136 0.000 0.791 127 P CB 0.644 32.404 31.700 0.100 0.000 0.978 128 R N 0.606 121.155 120.500 0.083 0.000 2.308 128 R HA 0.268 4.608 4.340 -0.000 0.000 0.305 128 R C -0.684 175.639 176.300 0.039 0.000 1.053 128 R CA -0.196 55.944 56.100 0.065 0.000 0.957 128 R CB 0.149 30.482 30.300 0.055 0.000 1.022 128 R HN 0.387 nan 8.270 nan 0.000 0.461 129 T N 3.113 117.675 114.554 0.013 0.000 2.738 129 T HA 0.049 4.399 4.350 -0.000 0.000 0.293 129 T C 0.945 175.635 174.700 -0.016 0.000 0.913 129 T CA -0.026 62.058 62.100 -0.026 0.000 1.103 129 T CB 0.926 69.738 68.868 -0.093 0.000 0.880 129 T HN 0.750 nan 8.240 nan 0.000 0.526 130 S N 2.751 118.447 115.700 -0.006 0.000 2.666 130 S HA 0.397 4.867 4.470 -0.000 0.000 0.239 130 S C -0.123 174.462 174.600 -0.025 0.000 1.031 130 S CA -0.554 57.648 58.200 0.002 0.000 1.015 130 S CB 0.068 63.287 63.200 0.033 0.000 0.981 130 S HN 0.423 nan 8.310 nan 0.000 0.547 131 L N 0.814 122.012 121.223 -0.041 0.000 2.505 131 L HA 0.677 5.017 4.340 -0.000 0.000 0.259 131 L C -2.099 174.735 176.870 -0.060 0.000 0.952 131 L CA -0.690 54.108 54.840 -0.071 0.000 0.840 131 L CB 1.985 44.019 42.059 -0.041 0.000 1.358 131 L HN 0.253 nan 8.230 nan 0.000 0.409 132 I N 3.851 124.383 120.570 -0.063 0.000 2.436 132 I HA 0.763 4.933 4.170 -0.000 0.000 0.289 132 I C -0.348 175.771 176.117 0.004 0.000 1.010 132 I CA -0.622 60.654 61.300 -0.040 0.000 1.098 132 I CB 2.002 39.972 38.000 -0.051 0.000 1.266 132 I HN 0.788 nan 8.210 nan 0.000 0.434 133 A N 7.747 130.592 122.820 0.041 0.000 2.330 133 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 133 A C -0.741 176.885 177.584 0.070 0.000 1.155 133 A CA -0.466 51.632 52.037 0.101 0.000 0.803 133 A CB 0.899 20.001 19.000 0.170 0.000 1.208 133 A HN 0.666 nan 8.150 nan 0.000 0.477 134 I N 1.156 121.754 120.570 0.047 0.000 2.498 134 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 134 I C -0.212 175.919 176.117 0.023 0.000 1.032 134 I CA -0.301 61.019 61.300 0.034 0.000 1.073 134 I CB 2.221 40.222 38.000 0.002 0.000 1.251 134 I HN 0.807 nan 8.210 nan 0.000 0.426 135 E N 5.568 125.808 120.200 0.067 0.000 2.113 135 E HA 0.232 4.582 4.350 -0.000 0.000 0.273 135 E C -1.015 175.598 176.600 0.021 0.000 0.924 135 E CA -0.599 55.832 56.400 0.051 0.000 0.764 135 E CB 1.020 30.778 29.700 0.098 0.000 1.104 135 E HN 0.416 nan 8.360 nan 0.000 0.406 136 N N 2.882 121.545 118.700 -0.062 0.000 2.425 136 N HA 0.149 4.889 4.740 -0.000 0.000 0.268 136 N C -1.647 173.818 175.510 -0.075 0.000 0.991 136 N CA 0.324 53.305 53.050 -0.115 0.000 0.931 136 N CB 1.143 39.440 38.487 -0.317 0.000 1.130 136 N HN 0.675 nan 8.380 nan 0.000 0.493 137 T N 0.477 115.017 114.554 -0.024 0.000 2.591 137 T HA -0.184 4.166 4.350 -0.000 0.000 0.505 137 T C -0.791 173.933 174.700 0.039 0.000 0.818 137 T CA -0.395 61.710 62.100 0.009 0.000 2.679 137 T CB -2.196 66.675 68.868 0.004 0.000 1.740 137 T HN 0.681 nan 8.240 nan 0.000 0.573 138 H N 4.014 123.072 119.070 -0.019 0.000 2.742 138 H HA 0.306 4.862 4.556 -0.000 0.000 0.302 138 H C 1.174 176.504 175.328 0.002 0.000 1.069 138 H CA 0.433 56.483 56.048 0.003 0.000 1.446 138 H CB 1.335 31.102 29.762 0.008 0.000 1.462 138 H HN 0.708 nan 8.280 nan 0.000 0.499 139 N N 4.459 123.013 118.700 -0.243 0.000 2.028 139 N HA -0.219 4.521 4.740 -0.000 0.000 0.194 139 N C 1.909 177.362 175.510 -0.096 0.000 1.050 139 N CA 1.665 54.627 53.050 -0.146 0.000 0.848 139 N CB -0.082 38.314 38.487 -0.151 0.000 1.038 139 N HN 0.537 nan 8.380 nan 0.000 0.423 140 R N 0.360 120.750 120.500 -0.182 0.000 2.139 140 R HA -0.052 4.288 4.340 -0.000 0.000 0.243 140 R C 1.823 178.191 176.300 0.114 0.000 1.145 140 R CA 1.837 57.924 56.100 -0.022 0.000 0.976 140 R CB -0.863 29.427 30.300 -0.016 0.000 0.866 140 R HN 0.507 nan 8.270 nan 0.000 0.449 141 S N -1.875 114.015 115.700 0.318 0.000 2.603 141 S HA 0.207 4.677 4.470 -0.000 0.000 0.220 141 S C 0.992 175.642 174.600 0.082 0.000 0.967 141 S CA 0.210 58.512 58.200 0.171 0.000 0.920 141 S CB 0.279 63.543 63.200 0.107 0.000 0.773 141 S HN 0.550 nan 8.310 nan 0.000 0.529 142 G N 0.232 109.071 108.800 0.066 0.000 2.173 142 G HA2 0.267 4.227 3.960 -0.000 0.000 0.174 142 G HA3 0.267 4.227 3.960 -0.000 0.000 0.174 142 G C 0.714 175.621 174.900 0.012 0.000 1.025 142 G CA -0.170 44.943 45.100 0.021 0.000 0.706 142 G HN 1.712 nan 8.290 nan 0.000 0.499 143 G N -0.833 107.982 108.800 0.025 0.000 2.272 143 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 143 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 143 G C 0.449 175.351 174.900 0.004 0.000 1.067 143 G CA 0.688 45.792 45.100 0.007 0.000 0.902 143 G HN 0.812 nan 8.290 nan 0.000 0.500 144 R N -0.816 119.710 120.500 0.043 0.000 2.539 144 R HA 0.430 4.770 4.340 -0.000 0.000 0.275 144 R C 0.487 176.801 176.300 0.023 0.000 1.077 144 R CA -0.519 55.595 56.100 0.024 0.000 1.097 144 R CB 1.176 31.490 30.300 0.024 0.000 1.018 144 R HN 0.171 nan 8.270 nan 0.000 0.483 145 V N 3.343 123.261 119.914 0.007 0.000 2.406 145 V HA 0.135 4.255 4.120 -0.000 0.000 0.272 145 V C 0.430 176.533 176.094 0.015 0.000 1.043 145 V CA -0.724 61.583 62.300 0.012 0.000 0.915 145 V CB 1.573 33.416 31.823 0.033 0.000 0.988 145 V HN 0.376 nan 8.190 nan 0.000 0.466 146 V N 8.180 128.094 119.914 0.000 0.000 2.455 146 V HA 0.202 4.322 4.120 -0.000 0.000 0.273 146 V C -1.979 174.150 176.094 0.058 0.000 1.045 146 V CA -1.486 60.818 62.300 0.007 0.000 0.976 146 V CB 1.009 32.822 31.823 -0.017 0.000 0.993 146 V HN 0.777 nan 8.190 nan 0.000 0.475 147 P HA 0.010 nan 4.420 nan 0.000 0.266 147 P C 0.658 178.013 177.300 0.093 0.000 1.195 147 P CA -0.238 62.902 63.100 0.066 0.000 0.768 147 P CB 0.600 32.310 31.700 0.017 0.000 0.838 148 L N 4.199 125.484 121.223 0.104 0.000 2.083 148 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 148 L C 1.909 178.741 176.870 -0.065 0.000 1.083 148 L CA 2.057 56.933 54.840 0.061 0.000 0.752 148 L CB -1.205 40.814 42.059 -0.066 0.000 0.899 148 L HN 0.398 nan 8.230 nan 0.000 0.433 149 E N -0.907 119.250 120.200 -0.072 0.000 2.153 149 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 149 E C 1.885 178.427 176.600 -0.096 0.000 0.988 149 E CA 1.665 58.000 56.400 -0.108 0.000 0.811 149 E CB -0.943 28.713 29.700 -0.073 0.000 0.746 149 E HN 0.646 nan 8.360 nan 0.000 0.466 150 N N 0.521 119.191 118.700 -0.051 0.000 2.106 150 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 150 N C 1.675 177.158 175.510 -0.045 0.000 1.029 150 N CA 1.764 54.790 53.050 -0.040 0.000 0.848 150 N CB -0.150 38.326 38.487 -0.018 0.000 1.007 150 N HN 0.259 nan 8.380 nan 0.000 0.423 151 I N 0.372 120.924 120.570 -0.029 0.000 2.286 151 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 151 I C 2.107 178.173 176.117 -0.085 0.000 1.115 151 I CA 1.070 62.365 61.300 -0.008 0.000 1.392 151 I CB -0.210 37.839 38.000 0.082 0.000 1.065 151 I HN 0.197 nan 8.210 nan 0.000 0.418 152 K N 0.500 120.739 120.400 -0.267 0.000 2.026 152 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 152 K C 2.100 178.578 176.600 -0.203 0.000 1.048 152 K CA 1.564 57.550 56.287 -0.501 0.000 0.929 152 K CB -0.203 31.875 32.500 -0.704 0.000 0.713 152 K HN 0.314 nan 8.250 nan 0.000 0.439 153 E N 0.951 121.073 120.200 -0.131 0.000 2.106 153 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 153 E C 1.971 178.553 176.600 -0.029 0.000 0.984 153 E CA 0.779 57.140 56.400 -0.066 0.000 0.806 153 E CB 0.058 29.726 29.700 -0.054 0.000 0.750 153 E HN 0.241 nan 8.360 nan 0.000 0.458 154 I N 0.519 121.073 120.570 -0.026 0.000 2.315 154 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 154 I C 2.766 178.893 176.117 0.017 0.000 1.117 154 I CA 0.520 61.816 61.300 -0.007 0.000 1.404 154 I CB -0.318 37.676 38.000 -0.010 0.000 1.071 154 I HN 0.379 nan 8.210 nan 0.000 0.419 155 C N 0.800 120.121 119.300 0.036 0.000 2.425 155 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 155 C C 3.025 178.059 174.990 0.073 0.000 1.280 155 C CA 1.893 60.960 59.018 0.082 0.000 1.744 155 C CB -1.032 26.825 27.740 0.195 0.000 1.989 155 C HN 0.484 nan 8.230 nan 0.000 0.491 156 T N 1.250 115.837 114.554 0.056 0.000 2.746 156 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 156 T C 1.636 176.364 174.700 0.047 0.000 1.039 156 T CA 1.952 64.080 62.100 0.047 0.000 1.142 156 T CB -0.284 68.599 68.868 0.025 0.000 0.866 156 T HN 0.591 nan 8.240 nan 0.000 0.444 157 I N 1.339 121.941 120.570 0.053 0.000 2.179 157 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 157 I C 2.948 179.157 176.117 0.154 0.000 1.088 157 I CA 1.194 62.556 61.300 0.103 0.000 1.357 157 I CB -0.543 37.498 38.000 0.070 0.000 1.051 157 I HN 0.194 nan 8.210 nan 0.000 0.409 158 A N 0.814 123.685 122.820 0.084 0.000 1.883 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 158 A C 2.314 179.942 177.584 0.075 0.000 1.186 158 A CA 1.618 53.697 52.037 0.070 0.000 0.624 158 A CB -0.423 18.590 19.000 0.022 0.000 0.822 158 A HN 0.217 nan 8.150 nan 0.000 0.444 159 K N 0.120 120.551 120.400 0.051 0.000 2.032 159 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 159 K C 1.768 178.373 176.600 0.007 0.000 1.048 159 K CA 1.772 58.077 56.287 0.030 0.000 0.927 159 K CB -0.599 31.919 32.500 0.029 0.000 0.712 159 K HN 0.738 nan 8.250 nan 0.000 0.441 160 E N -0.138 120.052 120.200 -0.016 0.000 2.160 160 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 160 E C 1.616 178.080 176.600 -0.225 0.000 0.991 160 E CA 0.884 57.206 56.400 -0.130 0.000 0.810 160 E CB -0.098 29.485 29.700 -0.194 0.000 0.742 160 E HN 0.461 nan 8.360 nan 0.000 0.466 161 H N -0.937 118.131 119.070 -0.004 0.000 2.551 161 H HA 0.155 4.710 4.556 -0.000 0.000 0.271 161 H C 1.008 176.335 175.328 -0.003 0.000 0.984 161 H CA 0.658 56.703 56.048 -0.005 0.000 1.164 161 H CB 0.979 30.733 29.762 -0.013 0.000 1.437 161 H HN 0.275 nan 8.280 nan 0.000 0.550 162 G N 1.897 110.743 108.800 0.076 0.000 2.246 162 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 162 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 162 G C 0.056 174.985 174.900 0.049 0.000 1.055 162 G CA 0.187 45.317 45.100 0.050 0.000 0.851 162 G HN 0.335 nan 8.290 nan 0.000 0.500 163 I N 0.286 120.883 120.570 0.046 0.000 2.460 163 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 163 I C 0.291 176.383 176.117 -0.042 0.000 0.989 163 I CA -1.124 60.178 61.300 0.005 0.000 1.173 163 I CB 1.163 39.161 38.000 -0.002 0.000 1.338 163 I HN 0.018 nan 8.210 nan 0.000 0.456 164 N N 4.362 123.000 118.700 -0.104 0.000 2.503 164 N HA 0.325 5.065 4.740 -0.000 0.000 0.267 164 N C -0.833 174.530 175.510 -0.245 0.000 1.214 164 N CA -0.206 52.701 53.050 -0.238 0.000 0.959 164 N CB 1.995 40.178 38.487 -0.507 0.000 1.142 164 N HN 0.181 nan 8.380 nan 0.000 0.455 165 V N 1.657 121.431 119.914 -0.233 0.000 2.483 165 V HA 0.183 4.303 4.120 -0.000 0.000 0.297 165 V C -0.217 175.820 176.094 -0.094 0.000 1.027 165 V CA -0.709 61.517 62.300 -0.123 0.000 0.855 165 V CB 1.554 33.351 31.823 -0.044 0.000 0.995 165 V HN 0.645 nan 8.190 nan 0.000 0.424 166 H N 5.650 124.644 119.070 -0.126 0.000 2.489 166 H HA 0.587 5.143 4.556 -0.000 0.000 0.343 166 H C -1.402 173.933 175.328 0.011 0.000 1.086 166 H CA -0.740 55.288 56.048 -0.034 0.000 1.198 166 H CB 1.853 31.642 29.762 0.045 0.000 1.490 166 H HN 0.555 nan 8.280 nan 0.000 0.504 167 I N 4.417 124.671 120.570 -0.526 0.000 2.321 167 I HA -0.009 4.161 4.170 -0.000 0.000 0.291 167 I C 0.089 175.883 176.117 -0.538 0.000 0.998 167 I CA -0.576 60.503 61.300 -0.369 0.000 1.227 167 I CB 1.270 39.161 38.000 -0.181 0.000 1.368 167 I HN 0.540 nan 8.210 nan 0.000 0.466 168 D N 6.346 126.597 120.400 -0.250 0.000 2.435 168 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 168 D C 0.699 176.958 176.300 -0.069 0.000 1.215 168 D CA -0.146 53.803 54.000 -0.085 0.000 0.947 168 D CB 1.008 41.848 40.800 0.067 0.000 1.048 168 D HN 0.701 nan 8.370 nan 0.000 0.512 169 G N 2.628 111.394 108.800 -0.057 0.000 3.949 169 G HA2 0.346 4.305 3.960 -0.000 0.000 0.295 169 G HA3 0.346 4.305 3.960 -0.000 0.000 0.295 169 G C 1.251 176.200 174.900 0.083 0.000 1.286 169 G CA 0.200 45.296 45.100 -0.007 0.000 1.171 169 G HN 0.526 nan 8.290 nan 0.000 0.586 170 A N 1.211 124.057 122.820 0.043 0.000 1.927 170 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 170 A C 2.020 179.676 177.584 0.120 0.000 1.185 170 A CA 0.988 53.058 52.037 0.056 0.000 0.639 170 A CB -0.085 18.888 19.000 -0.045 0.000 0.820 170 A HN 0.394 nan 8.150 nan 0.000 0.451 171 R N -1.156 119.394 120.500 0.084 0.000 2.816 171 R HA 0.410 4.750 4.340 -0.000 0.000 0.382 171 R C 0.811 177.167 176.300 0.093 0.000 1.140 171 R CA -0.138 56.035 56.100 0.121 0.000 1.050 171 R CB -0.011 30.338 30.300 0.082 0.000 1.396 171 R HN 0.583 nan 8.270 nan 0.000 0.583 172 I N 0.087 120.691 120.570 0.056 0.000 2.493 172 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 172 I C 0.937 176.979 176.117 -0.125 0.000 1.160 172 I CA 1.361 62.599 61.300 -0.102 0.000 1.445 172 I CB 0.129 38.041 38.000 -0.146 0.000 1.086 172 I HN 0.188 nan 8.210 nan 0.000 0.433 173 F N 1.025 121.034 119.950 0.099 0.000 2.259 173 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 173 F C 2.053 177.916 175.800 0.105 0.000 1.088 173 F CA 1.319 59.364 58.000 0.074 0.000 1.358 173 F CB -0.733 38.302 39.000 0.059 0.000 1.040 173 F HN 0.127 nan 8.300 nan 0.000 0.505 174 N N 0.146 119.020 118.700 0.289 0.000 2.188 174 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 174 N C 1.996 177.673 175.510 0.278 0.000 1.018 174 N CA 1.226 54.476 53.050 0.335 0.000 0.858 174 N CB -0.389 38.290 38.487 0.320 0.000 0.989 174 N HN 0.215 nan 8.380 nan 0.000 0.426 175 A N -0.008 122.900 122.820 0.146 0.000 1.902 175 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 175 A C 2.289 180.001 177.584 0.213 0.000 1.181 175 A CA 1.841 53.943 52.037 0.109 0.000 0.623 175 A CB -1.041 17.923 19.000 -0.059 0.000 0.818 175 A HN 0.296 nan 8.150 nan 0.000 0.443 176 S N -0.578 115.258 115.700 0.226 0.000 2.368 176 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 176 S C 1.909 176.602 174.600 0.155 0.000 1.030 176 S CA 1.422 59.750 58.200 0.213 0.000 0.999 176 S CB -0.405 62.865 63.200 0.116 0.000 0.844 176 S HN 0.371 nan 8.310 nan 0.000 0.459 177 I N 1.935 122.613 120.570 0.180 0.000 2.286 177 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 177 I C 2.753 178.973 176.117 0.172 0.000 1.115 177 I CA 1.357 62.743 61.300 0.144 0.000 1.392 177 I CB -1.790 36.264 38.000 0.090 0.000 1.065 177 I HN 0.385 nan 8.210 nan 0.000 0.418 178 A N 0.556 123.520 122.820 0.239 0.000 1.929 178 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 178 A C 2.448 180.099 177.584 0.111 0.000 1.176 178 A CA 1.864 54.011 52.037 0.183 0.000 0.628 178 A CB -0.488 18.582 19.000 0.116 0.000 0.816 178 A HN 0.533 nan 8.150 nan 0.000 0.444 179 S N -2.691 113.078 115.700 0.115 0.000 2.492 179 S HA 0.391 4.861 4.470 -0.000 0.000 0.218 179 S C 1.498 176.119 174.600 0.035 0.000 1.016 179 S CA 1.171 59.418 58.200 0.080 0.000 0.916 179 S CB 0.007 63.281 63.200 0.124 0.000 0.791 179 S HN 1.868 nan 8.310 nan 0.000 0.513 180 G N 0.537 109.357 108.800 0.033 0.000 2.157 180 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 180 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 180 G C -0.018 174.847 174.900 -0.059 0.000 0.979 180 G CA 0.048 45.145 45.100 -0.005 0.000 0.650 180 G HN 0.732 nan 8.290 nan 0.000 0.529 181 V N 2.298 122.150 119.914 -0.104 0.000 2.385 181 V HA 0.411 4.531 4.120 -0.000 0.000 0.269 181 V C -1.506 174.420 176.094 -0.280 0.000 1.043 181 V CA -1.528 60.600 62.300 -0.286 0.000 0.906 181 V CB 1.442 32.894 31.823 -0.618 0.000 0.995 181 V HN 0.105 nan 8.190 nan 0.000 0.467 182 P HA 0.026 nan 4.420 nan 0.000 0.269 182 P C 1.087 178.239 177.300 -0.247 0.000 1.209 182 P CA -0.055 62.931 63.100 -0.189 0.000 0.776 182 P CB 0.673 32.280 31.700 -0.156 0.000 0.876 183 V N 2.305 122.040 119.914 -0.299 0.000 2.490 183 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 183 V C 1.766 177.661 176.094 -0.332 0.000 1.061 183 V CA 2.074 64.137 62.300 -0.396 0.000 1.064 183 V CB -1.568 29.558 31.823 -1.162 0.000 0.670 183 V HN 0.583 nan 8.190 nan 0.000 0.461 184 K N -0.063 120.137 120.400 -0.333 0.000 2.280 184 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 184 K C 1.876 178.419 176.600 -0.095 0.000 1.047 184 K CA 1.613 57.798 56.287 -0.171 0.000 0.942 184 K CB -0.297 32.121 32.500 -0.137 0.000 0.739 184 K HN 0.438 nan 8.250 nan 0.000 0.457 185 E N 0.583 120.706 120.200 -0.128 0.000 2.076 185 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 185 E C 1.876 178.493 176.600 0.029 0.000 0.979 185 E CA 1.026 57.370 56.400 -0.094 0.000 0.807 185 E CB -0.328 29.276 29.700 -0.160 0.000 0.761 185 E HN 0.401 nan 8.360 nan 0.000 0.454 186 Y N 1.175 121.494 120.300 0.032 0.000 2.145 186 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 186 Y C 2.425 178.381 175.900 0.093 0.000 1.145 186 Y CA 1.155 59.303 58.100 0.079 0.000 1.148 186 Y CB -0.875 37.590 38.460 0.009 0.000 0.981 186 Y HN 0.029 nan 8.280 nan 0.000 0.507 187 A N -0.082 122.878 122.820 0.234 0.000 2.019 187 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 187 A C 2.539 180.155 177.584 0.054 0.000 1.164 187 A CA 1.500 53.641 52.037 0.173 0.000 0.644 187 A CB -1.422 17.740 19.000 0.271 0.000 0.805 187 A HN 0.476 nan 8.150 nan 0.000 0.449 188 G N -2.163 106.609 108.800 -0.047 0.000 2.498 188 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 188 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 188 G C 0.857 175.494 174.900 -0.438 0.000 1.119 188 G CA 0.802 45.742 45.100 -0.266 0.000 0.766 188 G HN 0.580 nan 8.290 nan 0.000 0.552 189 Y N 0.478 120.799 120.300 0.036 0.000 2.708 189 Y HA 0.646 5.196 4.550 -0.000 0.000 0.287 189 Y C 0.881 176.791 175.900 0.017 0.000 1.145 189 Y CA -0.461 57.654 58.100 0.025 0.000 1.249 189 Y CB 0.221 38.700 38.460 0.033 0.000 1.152 189 Y HN 0.282 nan 8.280 nan 0.000 0.532 190 A N -0.882 121.983 122.820 0.075 0.000 2.556 190 A HA 0.485 4.805 4.320 -0.000 0.000 0.294 190 A C 0.059 177.635 177.584 -0.014 0.000 1.091 190 A CA -0.607 51.449 52.037 0.032 0.000 0.704 190 A CB 1.183 20.201 19.000 0.029 0.000 1.300 190 A HN 0.147 nan 8.150 nan 0.000 0.406 191 D N 0.120 120.487 120.400 -0.055 0.000 2.240 191 D HA 0.079 4.719 4.640 -0.000 0.000 0.206 191 D C 0.679 176.892 176.300 -0.146 0.000 0.963 191 D CA 1.853 55.799 54.000 -0.090 0.000 0.863 191 D CB 0.365 41.094 40.800 -0.119 0.000 0.973 191 D HN 0.647 nan 8.370 nan 0.000 0.501 192 S N -0.417 115.224 115.700 -0.098 0.000 2.579 192 S HA 0.662 5.132 4.470 -0.000 0.000 0.272 192 S C -0.656 173.950 174.600 0.010 0.000 1.141 192 S CA -0.776 57.385 58.200 -0.065 0.000 0.843 192 S CB 2.711 65.786 63.200 -0.208 0.000 1.122 192 S HN -0.129 nan 8.310 nan 0.000 0.468 196 C N 2.982 122.389 119.300 0.179 0.000 2.405 196 C HA 0.610 5.070 4.460 -0.000 0.000 0.365 196 C C 1.430 176.534 174.990 0.190 0.000 1.233 196 C CA -0.366 58.689 59.018 0.061 0.000 2.230 196 C CB 1.016 28.782 27.740 0.045 0.000 2.443 196 C HN 0.934 nan 8.230 nan 0.000 0.556 197 L N 1.914 123.191 121.223 0.089 0.000 2.575 197 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 197 L C 1.441 178.369 176.870 0.097 0.000 1.075 197 L CA 0.368 55.296 54.840 0.147 0.000 0.867 197 L CB -0.271 41.876 42.059 0.146 0.000 1.097 197 L HN 0.805 nan 8.230 nan 0.000 0.485 201 L N 0.896 122.160 121.223 0.069 0.000 2.552 201 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 201 L C 1.542 178.431 176.870 0.031 0.000 1.146 201 L CA 0.416 55.277 54.840 0.034 0.000 0.858 201 L CB -0.219 41.861 42.059 0.035 0.000 0.969 201 L HN 0.382 nan 8.230 nan 0.000 0.451 202 C N -0.217 119.106 119.300 0.039 0.000 4.497 202 C HA -0.180 4.279 4.460 -0.000 0.000 0.268 202 C C 1.436 176.443 174.990 0.030 0.000 1.343 202 C CA -0.207 58.829 59.018 0.031 0.000 1.742 202 C CB -2.783 24.975 27.740 0.030 0.000 1.450 202 C HN 0.612 nan 8.230 nan 0.000 0.733 203 A N 1.434 124.279 122.820 0.042 0.000 2.351 203 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 203 A C 0.008 177.617 177.584 0.042 0.000 1.087 203 A CA -0.189 51.877 52.037 0.048 0.000 0.798 203 A CB 0.425 19.471 19.000 0.076 0.000 1.033 203 A HN 0.357 nan 8.150 nan 0.000 0.488 204 P HA 0.031 nan 4.420 nan 0.000 0.220 204 P C -0.020 177.305 177.300 0.042 0.000 1.152 204 P CA 0.973 64.094 63.100 0.034 0.000 0.812 204 P CB 0.119 31.837 31.700 0.031 0.000 0.792 205 V N -1.469 118.490 119.914 0.075 0.000 2.932 205 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 205 V C -0.046 176.127 176.094 0.132 0.000 1.147 205 V CA -0.082 62.266 62.300 0.081 0.000 0.951 205 V CB 1.344 33.225 31.823 0.097 0.000 1.031 205 V HN 0.472 nan 8.190 nan 0.000 0.426 206 G N 2.966 111.760 108.800 -0.010 0.000 2.619 206 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 206 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 206 G C -0.689 174.099 174.900 -0.187 0.000 1.256 206 G CA -0.120 44.866 45.100 -0.191 0.000 0.826 206 G HN 1.099 nan 8.290 nan 0.000 0.619 207 S N -1.810 113.646 115.700 -0.408 0.000 2.705 207 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 207 S C -0.620 173.688 174.600 -0.486 0.000 1.174 207 S CA -0.322 57.650 58.200 -0.380 0.000 0.823 207 S CB 2.280 65.300 63.200 -0.300 0.000 1.162 207 S HN 1.545 nan 8.310 nan 0.000 0.487 208 V N 1.175 120.684 119.914 -0.676 0.000 2.925 208 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 208 V C -1.072 174.782 176.094 -0.400 0.000 1.104 208 V CA -0.667 61.318 62.300 -0.524 0.000 0.954 208 V CB 2.003 33.480 31.823 -0.576 0.000 1.022 208 V HN 0.670 nan 8.190 nan 0.000 0.427 209 V N 3.923 123.754 119.914 -0.139 0.000 2.513 209 V HA 0.717 4.837 4.120 -0.000 0.000 0.299 209 V C -0.299 175.847 176.094 0.086 0.000 1.035 209 V CA -0.563 61.747 62.300 0.016 0.000 0.889 209 V CB 1.937 33.810 31.823 0.083 0.000 0.988 209 V HN 0.791 nan 8.190 nan 0.000 0.440 210 V N 1.633 121.615 119.914 0.113 0.000 2.769 210 V HA 1.152 5.272 4.120 -0.000 0.000 0.312 210 V C 0.103 176.311 176.094 0.189 0.000 1.061 210 V CA 0.148 62.525 62.300 0.129 0.000 0.931 210 V CB 1.320 33.161 31.823 0.030 0.000 1.010 210 V HN 1.280 nan 8.190 nan 0.000 0.433 211 G N 1.630 110.556 108.800 0.209 0.000 2.336 211 G HA2 0.355 4.314 3.960 -0.000 0.000 0.286 211 G HA3 0.355 4.314 3.960 -0.000 0.000 0.286 211 G C -1.827 173.194 174.900 0.202 0.000 1.269 211 G CA -0.602 44.604 45.100 0.177 0.000 0.873 211 G HN 0.749 nan 8.290 nan 0.000 0.494 212 D N 0.427 120.939 120.400 0.187 0.000 2.368 212 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 212 D C 1.924 178.339 176.300 0.192 0.000 1.169 212 D CA 0.461 54.559 54.000 0.164 0.000 0.906 212 D CB 0.854 41.735 40.800 0.134 0.000 1.187 212 D HN 0.762 nan 8.370 nan 0.000 0.435 213 R N 2.011 122.584 120.500 0.122 0.000 2.094 213 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 213 R C 1.446 177.792 176.300 0.077 0.000 1.137 213 R CA 2.445 58.598 56.100 0.088 0.000 0.943 213 R CB -1.633 28.705 30.300 0.062 0.000 0.850 213 R HN 0.802 nan 8.270 nan 0.000 0.433 214 D N -0.670 119.783 120.400 0.089 0.000 2.117 214 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 214 D C 1.903 178.242 176.300 0.065 0.000 0.987 214 D CA 1.417 55.458 54.000 0.068 0.000 0.829 214 D CB -0.757 40.087 40.800 0.073 0.000 0.961 214 D HN 0.483 nan 8.370 nan 0.000 0.460 215 F N 1.675 121.616 119.950 -0.014 0.000 2.095 215 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 215 F C 2.200 177.958 175.800 -0.070 0.000 1.104 215 F CA 1.130 59.096 58.000 -0.058 0.000 1.232 215 F CB -0.185 38.785 39.000 -0.050 0.000 0.987 215 F HN -0.184 nan 8.300 nan 0.000 0.475 216 I N 0.829 121.292 120.570 -0.177 0.000 2.286 216 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 216 I C 2.412 178.387 176.117 -0.236 0.000 1.115 216 I CA 1.592 62.734 61.300 -0.265 0.000 1.392 216 I CB -1.470 36.524 38.000 -0.011 0.000 1.065 216 I HN 0.397 nan 8.210 nan 0.000 0.418 217 E N 1.127 121.242 120.200 -0.141 0.000 2.077 217 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 217 E C 2.351 178.858 176.600 -0.155 0.000 0.989 217 E CA 1.033 57.367 56.400 -0.110 0.000 0.800 217 E CB 0.096 29.762 29.700 -0.056 0.000 0.746 217 E HN 0.390 nan 8.360 nan 0.000 0.452 218 R N -0.159 120.217 120.500 -0.206 0.000 2.092 218 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 218 R C 2.370 178.499 176.300 -0.285 0.000 1.119 218 R CA 0.974 56.947 56.100 -0.211 0.000 0.970 218 R CB -0.205 29.978 30.300 -0.195 0.000 0.864 218 R HN 0.157 nan 8.270 nan 0.000 0.440 219 A N 1.049 123.593 122.820 -0.459 0.000 1.969 219 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 219 A C 2.105 179.535 177.584 -0.256 0.000 1.169 219 A CA 0.987 52.760 52.037 -0.439 0.000 0.635 219 A CB -0.351 18.248 19.000 -0.669 0.000 0.810 219 A HN 0.188 nan 8.150 nan 0.000 0.445 220 R N -0.202 120.172 120.500 -0.211 0.000 2.090 220 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 220 R C 2.190 178.423 176.300 -0.113 0.000 1.110 220 R CA 1.675 57.696 56.100 -0.133 0.000 0.973 220 R CB -0.198 30.041 30.300 -0.101 0.000 0.869 220 R HN 0.506 nan 8.270 nan 0.000 0.440 221 K N -0.238 120.091 120.400 -0.118 0.000 2.155 221 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 221 K C 1.836 178.380 176.600 -0.093 0.000 1.052 221 K CA 1.123 57.354 56.287 -0.094 0.000 0.948 221 K CB -0.028 32.420 32.500 -0.086 0.000 0.728 221 K HN 0.221 nan 8.250 nan 0.000 0.448 222 A N 1.510 124.261 122.820 -0.114 0.000 1.898 222 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 222 A C 2.112 179.641 177.584 -0.091 0.000 1.181 222 A CA 1.442 53.418 52.037 -0.103 0.000 0.620 222 A CB -0.543 18.380 19.000 -0.128 0.000 0.819 222 A HN 0.356 nan 8.150 nan 0.000 0.442 223 R N -0.205 120.234 120.500 -0.102 0.000 2.081 223 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 223 R C 1.153 177.412 176.300 -0.069 0.000 1.131 223 R CA 1.611 57.659 56.100 -0.088 0.000 0.960 223 R CB -0.216 30.029 30.300 -0.092 0.000 0.856 223 R HN 0.361 nan 8.270 nan 0.000 0.436 227 G N 0.545 109.323 108.800 -0.036 0.000 2.148 227 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.203 227 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.203 227 G C 0.709 175.591 174.900 -0.030 0.000 0.993 227 G CA 0.133 45.216 45.100 -0.029 0.000 0.661 227 G HN 0.452 nan 8.290 nan 0.000 0.518 228 G N 0.096 108.872 108.800 -0.041 0.000 3.042 228 G HA2 0.515 4.475 3.960 -0.000 0.000 0.212 228 G HA3 0.515 4.475 3.960 -0.000 0.000 0.212 228 G C 1.006 175.892 174.900 -0.023 0.000 1.166 228 G CA 1.078 46.151 45.100 -0.044 0.000 0.767 228 G HN 1.094 nan 8.290 nan 0.000 0.546 232 Q N 2.233 122.053 119.800 0.034 0.000 3.179 232 Q HA 0.428 4.767 4.340 -0.000 0.000 0.328 232 Q C 0.589 176.591 176.000 0.003 0.000 1.336 232 Q CA 0.411 56.223 55.803 0.016 0.000 0.939 232 Q CB 0.264 29.008 28.738 0.010 0.000 1.658 232 Q HN 0.517 nan 8.270 nan 0.000 0.486 233 A N -0.007 122.817 122.820 0.005 0.000 2.248 233 A HA 0.028 4.348 4.320 -0.000 0.000 0.210 233 A C 1.962 179.476 177.584 -0.117 0.000 1.174 233 A CA 0.929 52.958 52.037 -0.014 0.000 0.750 233 A CB -0.312 18.718 19.000 0.051 0.000 0.780 233 A HN 0.602 nan 8.150 nan 0.000 0.478 234 G N -0.468 108.276 108.800 -0.094 0.000 2.470 234 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 234 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 234 G C 1.357 176.195 174.900 -0.104 0.000 1.121 234 G CA 1.153 46.182 45.100 -0.118 0.000 0.766 234 G HN 0.325 nan 8.290 nan 0.000 0.553 235 V N 0.738 120.613 119.914 -0.067 0.000 2.407 235 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 235 V C 2.829 178.890 176.094 -0.054 0.000 1.055 235 V CA 1.381 63.654 62.300 -0.044 0.000 1.049 235 V CB -0.313 31.500 31.823 -0.018 0.000 0.662 235 V HN 0.374 nan 8.190 nan 0.000 0.455 236 L N -0.054 121.125 121.223 -0.073 0.000 2.131 236 L HA -0.000 4.339 4.340 -0.000 0.000 0.206 236 L C 2.720 179.484 176.870 -0.176 0.000 1.087 236 L CA 1.242 56.046 54.840 -0.061 0.000 0.767 236 L CB -0.802 41.282 42.059 0.042 0.000 0.917 236 L HN 0.324 nan 8.230 nan 0.000 0.441 237 A N 0.371 122.979 122.820 -0.355 0.000 1.972 237 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 237 A C 2.544 180.024 177.584 -0.174 0.000 1.169 237 A CA 1.597 53.396 52.037 -0.397 0.000 0.635 237 A CB -0.555 18.180 19.000 -0.441 0.000 0.810 237 A HN 0.390 nan 8.150 nan 0.000 0.446 238 A N -0.053 122.697 122.820 -0.117 0.000 1.908 238 A HA 0.116 4.435 4.320 -0.000 0.000 0.218 238 A C 2.470 180.031 177.584 -0.039 0.000 1.181 238 A CA 2.136 54.136 52.037 -0.063 0.000 0.627 238 A CB -0.935 18.037 19.000 -0.047 0.000 0.818 238 A HN 1.071 nan 8.150 nan 0.000 0.445 239 A N -0.763 122.038 122.820 -0.033 0.000 2.014 239 A HA 0.239 4.559 4.320 -0.000 0.000 0.218 239 A C 2.326 179.914 177.584 0.007 0.000 1.163 239 A CA 1.589 53.622 52.037 -0.007 0.000 0.652 239 A CB -1.142 17.862 19.000 0.006 0.000 0.808 239 A HN 0.689 nan 8.150 nan 0.000 0.449 240 G N 0.227 109.025 108.800 -0.003 0.000 2.422 240 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 240 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 240 G C 1.486 176.413 174.900 0.045 0.000 1.146 240 G CA 1.096 46.219 45.100 0.039 0.000 0.769 240 G HN 0.472 nan 8.290 nan 0.000 0.547 241 I N 0.401 120.977 120.570 0.010 0.000 2.286 241 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 241 I C 2.592 178.717 176.117 0.014 0.000 1.115 241 I CA 0.786 62.099 61.300 0.021 0.000 1.392 241 I CB -0.138 37.863 38.000 0.001 0.000 1.065 241 I HN 0.151 nan 8.210 nan 0.000 0.418 242 I N 0.587 121.159 120.570 0.004 0.000 2.315 242 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 242 I C 2.776 178.887 176.117 -0.010 0.000 1.117 242 I CA 1.148 62.446 61.300 -0.005 0.000 1.404 242 I CB -0.402 37.595 38.000 -0.005 0.000 1.071 242 I HN 0.163 nan 8.210 nan 0.000 0.419 243 A N 0.699 123.522 122.820 0.004 0.000 1.877 243 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 243 A C 2.245 179.798 177.584 -0.052 0.000 1.186 243 A CA 1.584 53.619 52.037 -0.004 0.000 0.620 243 A CB -0.787 18.237 19.000 0.039 0.000 0.822 243 A HN 0.375 nan 8.150 nan 0.000 0.443 244 L N 0.211 121.425 121.223 -0.014 0.000 2.056 244 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 244 L C 2.555 179.348 176.870 -0.128 0.000 1.078 244 L CA 2.814 57.610 54.840 -0.072 0.000 0.749 244 L CB -0.588 41.533 42.059 0.103 0.000 0.901 244 L HN 0.545 nan 8.230 nan 0.000 0.433 245 T N -4.457 110.063 114.554 -0.057 0.000 3.044 245 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 245 T C 0.863 175.529 174.700 -0.057 0.000 1.081 245 T CA -0.024 62.045 62.100 -0.051 0.000 1.040 245 T CB 0.122 68.981 68.868 -0.016 0.000 0.962 245 T HN 0.208 nan 8.240 nan 0.000 0.506 249 D N 1.955 122.316 120.400 -0.065 0.000 2.116 249 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 249 D C 1.959 178.223 176.300 -0.061 0.000 0.998 249 D CA 2.177 56.149 54.000 -0.048 0.000 0.836 249 D CB -0.221 40.556 40.800 -0.039 0.000 0.951 249 D HN 0.707 nan 8.370 nan 0.000 0.449 250 R N 0.968 121.433 120.500 -0.059 0.000 2.328 250 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 250 R C 2.153 178.401 176.300 -0.087 0.000 1.056 250 R CA 0.455 56.519 56.100 -0.060 0.000 1.016 250 R CB -0.637 29.639 30.300 -0.040 0.000 0.872 250 R HN 0.198 nan 8.270 nan 0.000 0.471 251 L N 0.812 121.965 121.223 -0.116 0.000 2.261 251 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 251 L C 3.097 179.719 176.870 -0.413 0.000 1.114 251 L CA 1.860 56.581 54.840 -0.198 0.000 0.777 251 L CB -0.793 41.163 42.059 -0.170 0.000 0.910 251 L HN 0.506 nan 8.230 nan 0.000 0.440 252 K N 0.413 120.631 120.400 -0.304 0.000 2.147 252 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 252 K C 1.773 178.305 176.600 -0.113 0.000 1.049 252 K CA 1.628 57.766 56.287 -0.247 0.000 0.936 252 K CB -0.678 31.763 32.500 -0.099 0.000 0.722 252 K HN 0.505 nan 8.250 nan 0.000 0.446 253 E N 0.497 120.645 120.200 -0.086 0.000 2.106 253 E HA -0.142 4.207 4.350 -0.000 0.000 0.192 253 E C 1.611 178.209 176.600 -0.003 0.000 0.984 253 E CA 1.050 57.428 56.400 -0.036 0.000 0.806 253 E CB -0.002 29.675 29.700 -0.037 0.000 0.750 253 E HN 0.581 nan 8.360 nan 0.000 0.458 254 D N 0.056 120.453 120.400 -0.005 0.000 2.144 254 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 254 D C 1.763 178.175 176.300 0.186 0.000 0.978 254 D CA 1.076 55.121 54.000 0.075 0.000 0.833 254 D CB -0.356 40.508 40.800 0.107 0.000 0.961 254 D HN 0.441 nan 8.370 nan 0.000 0.470 255 H N 0.632 119.724 119.070 0.037 0.000 2.389 255 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 255 H C 1.931 177.284 175.328 0.041 0.000 1.081 255 H CA 0.667 56.739 56.048 0.040 0.000 1.345 255 H CB 0.298 30.085 29.762 0.041 0.000 1.393 255 H HN 0.227 nan 8.280 nan 0.000 0.520 256 E N 0.624 120.920 120.200 0.160 0.000 2.072 256 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 256 E C 1.945 178.615 176.600 0.116 0.000 0.985 256 E CA 0.625 57.087 56.400 0.104 0.000 0.801 256 E CB 0.109 29.836 29.700 0.045 0.000 0.750 256 E HN 0.416 nan 8.360 nan 0.000 0.452 257 N N 0.546 119.304 118.700 0.096 0.000 2.244 257 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 257 N C 1.621 177.222 175.510 0.152 0.000 1.016 257 N CA 1.092 54.213 53.050 0.118 0.000 0.866 257 N CB -0.171 38.349 38.487 0.056 0.000 0.980 257 N HN 0.115 nan 8.380 nan 0.000 0.430 258 A N 1.288 124.176 122.820 0.113 0.000 1.873 258 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 258 A C 2.283 179.901 177.584 0.057 0.000 1.186 258 A CA 1.235 53.316 52.037 0.073 0.000 0.616 258 A CB -0.459 18.576 19.000 0.057 0.000 0.823 258 A HN 0.232 nan 8.150 nan 0.000 0.442 259 R N -1.692 118.856 120.500 0.080 0.000 2.081 259 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 259 R C 1.959 178.304 176.300 0.074 0.000 1.131 259 R CA 1.808 57.943 56.100 0.060 0.000 0.960 259 R CB -0.469 29.876 30.300 0.074 0.000 0.856 259 R HN 0.475 nan 8.270 nan 0.000 0.436 260 F N 1.130 121.073 119.950 -0.011 0.000 2.134 260 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 260 F C 1.864 177.645 175.800 -0.031 0.000 1.097 260 F CA 1.430 59.421 58.000 -0.015 0.000 1.264 260 F CB -0.482 38.515 39.000 -0.005 0.000 1.001 260 F HN 0.116 nan 8.300 nan 0.000 0.479 261 L N 0.920 122.126 121.223 -0.027 0.000 2.012 261 L HA -0.072 4.267 4.340 -0.000 0.000 0.210 261 L C 2.439 179.165 176.870 -0.239 0.000 1.073 261 L CA 2.223 56.972 54.840 -0.151 0.000 0.748 261 L CB -1.494 40.544 42.059 -0.035 0.000 0.891 261 L HN 0.167 nan 8.230 nan 0.000 0.431 262 A N -0.542 122.181 122.820 -0.161 0.000 1.902 262 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 262 A C 2.269 179.747 177.584 -0.177 0.000 1.181 262 A CA 1.968 53.910 52.037 -0.160 0.000 0.623 262 A CB -0.924 18.018 19.000 -0.096 0.000 0.818 262 A HN 0.515 nan 8.150 nan 0.000 0.443 263 L N -0.785 120.330 121.223 -0.180 0.000 2.046 263 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 263 L C 2.499 179.227 176.870 -0.236 0.000 1.077 263 L CA 1.326 56.059 54.840 -0.178 0.000 0.747 263 L CB -0.398 41.572 42.059 -0.148 0.000 0.896 263 L HN 0.215 nan 8.230 nan 0.000 0.432 264 K N 0.154 120.334 120.400 -0.366 0.000 2.103 264 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 264 K C 2.100 178.559 176.600 -0.235 0.000 1.052 264 K CA 1.045 57.127 56.287 -0.343 0.000 0.945 264 K CB -0.386 31.811 32.500 -0.505 0.000 0.722 264 K HN 0.294 nan 8.250 nan 0.000 0.443 265 L N 0.833 121.903 121.223 -0.255 0.000 2.093 265 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 265 L C 2.462 179.265 176.870 -0.112 0.000 1.085 265 L CA 1.075 55.791 54.840 -0.206 0.000 0.755 265 L CB -0.326 41.507 42.059 -0.377 0.000 0.904 265 L HN 0.063 nan 8.230 nan 0.000 0.435 266 K N 0.658 120.974 120.400 -0.140 0.000 2.025 266 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 266 K C 1.961 178.473 176.600 -0.146 0.000 1.049 266 K CA 1.488 57.703 56.287 -0.119 0.000 0.933 266 K CB -0.156 32.283 32.500 -0.102 0.000 0.714 266 K HN 0.193 nan 8.250 nan 0.000 0.438 267 E N -0.019 120.092 120.200 -0.148 0.000 2.118 267 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 267 E C 1.897 178.387 176.600 -0.183 0.000 0.992 267 E CA 1.513 57.830 56.400 -0.139 0.000 0.804 267 E CB -0.114 29.511 29.700 -0.125 0.000 0.741 267 E HN 0.378 nan 8.360 nan 0.000 0.458 268 I N -0.926 119.508 120.570 -0.227 0.000 2.315 268 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 268 I C 1.806 177.454 176.117 -0.782 0.000 1.117 268 I CA 1.248 62.327 61.300 -0.369 0.000 1.404 268 I CB 0.020 37.866 38.000 -0.258 0.000 1.071 268 I HN 0.435 nan 8.210 nan 0.000 0.419 269 G N -1.350 107.037 108.800 -0.689 0.000 2.273 269 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.162 269 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.162 269 G C 0.025 174.613 174.900 -0.520 0.000 1.006 269 G CA -0.700 43.977 45.100 -0.706 0.000 0.704 269 G HN 0.117 nan 8.290 nan 0.000 0.487 270 Y N 1.440 121.481 120.300 -0.431 0.000 2.426 270 Y HA 0.476 5.026 4.550 -0.000 0.000 0.344 270 Y C 1.418 177.257 175.900 -0.101 0.000 1.256 270 Y CA 0.926 58.938 58.100 -0.147 0.000 1.451 270 Y CB 1.094 39.452 38.460 -0.170 0.000 1.342 270 Y HN 0.071 nan 8.280 nan 0.000 0.600 271 S N 2.774 118.556 115.700 0.138 0.000 3.036 271 S HA 0.454 4.924 4.470 -0.000 0.000 0.301 271 S C -0.924 173.681 174.600 0.009 0.000 1.205 271 S CA -0.623 57.604 58.200 0.045 0.000 0.999 271 S CB -1.569 61.650 63.200 0.032 0.000 1.337 271 S HN 0.492 nan 8.310 nan 0.000 0.515 272 V N 2.221 122.124 119.914 -0.017 0.000 3.040 272 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 272 V C -0.832 175.234 176.094 -0.047 0.000 1.115 272 V CA -1.201 61.070 62.300 -0.048 0.000 0.998 272 V CB 2.236 34.005 31.823 -0.090 0.000 1.042 272 V HN 0.535 nan 8.190 nan 0.000 0.433 273 N N 2.776 121.448 118.700 -0.047 0.000 2.696 273 N HA 0.384 5.124 4.740 -0.000 0.000 0.246 273 N C -2.393 173.091 175.510 -0.043 0.000 1.057 273 N CA -1.246 51.779 53.050 -0.040 0.000 0.867 273 N CB 1.898 40.366 38.487 -0.031 0.000 1.141 273 N HN 0.467 nan 8.380 nan 0.000 0.517 274 P HA -0.193 nan 4.420 nan 0.000 0.217 274 P C 1.423 178.704 177.300 -0.031 0.000 1.148 274 P CA 1.201 64.275 63.100 -0.045 0.000 0.828 274 P CB 0.385 32.056 31.700 -0.049 0.000 0.783 275 E N -0.473 119.711 120.200 -0.027 0.000 2.338 275 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 275 E C 0.635 177.222 176.600 -0.022 0.000 1.007 275 E CA 1.254 57.641 56.400 -0.021 0.000 0.849 275 E CB -0.836 28.853 29.700 -0.019 0.000 0.774 275 E HN 0.273 nan 8.360 nan 0.000 0.506 276 D N 0.892 121.277 120.400 -0.026 0.000 2.354 276 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 276 D C 0.190 176.472 176.300 -0.032 0.000 1.015 276 D CA 0.169 54.153 54.000 -0.026 0.000 0.867 276 D CB 0.546 41.331 40.800 -0.026 0.000 0.933 276 D HN -0.002 nan 8.370 nan 0.000 0.520 277 V N 2.447 122.340 119.914 -0.035 0.000 2.370 277 V HA 0.081 4.201 4.120 -0.000 0.000 0.257 277 V C 1.209 177.271 176.094 -0.053 0.000 1.064 277 V CA 0.187 62.461 62.300 -0.044 0.000 0.975 277 V CB 1.055 32.856 31.823 -0.037 0.000 1.067 277 V HN -0.073 nan 8.190 nan 0.000 0.485 278 K N 2.262 122.611 120.400 -0.084 0.000 2.425 278 K HA 0.178 4.498 4.320 -0.000 0.000 0.201 278 K C 1.123 177.550 176.600 -0.287 0.000 1.128 278 K CA 0.686 56.906 56.287 -0.111 0.000 1.000 278 K CB 1.178 33.637 32.500 -0.068 0.000 0.961 278 K HN 0.800 nan 8.250 nan 0.000 0.555 279 T N -0.481 113.853 114.554 -0.368 0.000 2.405 279 T HA 0.228 4.578 4.350 -0.000 0.000 0.197 279 T C 0.344 174.791 174.700 -0.421 0.000 0.784 279 T CA -0.564 61.037 62.100 -0.832 0.000 1.262 279 T CB 0.072 68.671 68.868 -0.449 0.000 2.105 279 T HN 0.036 nan 8.240 nan 0.000 0.474 283 I N 5.038 125.586 120.570 -0.037 0.000 2.315 283 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 283 I C -0.172 175.918 176.117 -0.045 0.000 1.006 283 I CA -0.250 61.032 61.300 -0.031 0.000 1.265 283 I CB 1.488 39.474 38.000 -0.024 0.000 1.387 283 I HN 0.549 nan 8.210 nan 0.000 0.475 284 L N 7.653 128.851 121.223 -0.042 0.000 2.313 284 L HA 0.524 4.863 4.340 -0.000 0.000 0.283 284 L C -0.190 176.660 176.870 -0.033 0.000 1.013 284 L CA -0.579 54.228 54.840 -0.055 0.000 0.816 284 L CB 1.074 43.078 42.059 -0.091 0.000 1.236 284 L HN 0.570 nan 8.230 nan 0.000 0.419 285 R N 1.704 122.187 120.500 -0.028 0.000 2.428 285 R HA 0.325 4.665 4.340 -0.000 0.000 0.294 285 R C 0.593 176.866 176.300 -0.044 0.000 1.000 285 R CA -0.037 56.043 56.100 -0.032 0.000 0.960 285 R CB 1.378 31.665 30.300 -0.023 0.000 1.076 285 R HN 0.722 nan 8.270 nan 0.000 0.475 286 T N -2.542 111.965 114.554 -0.079 0.000 3.163 286 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 286 T C 0.455 175.105 174.700 -0.083 0.000 1.056 286 T CA -0.114 61.908 62.100 -0.130 0.000 0.947 286 T CB -0.038 68.725 68.868 -0.175 0.000 1.016 286 T HN 0.413 nan 8.240 nan 0.000 0.554 287 D N 3.416 123.789 120.400 -0.046 0.000 2.149 287 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 287 D C 1.642 177.926 176.300 -0.027 0.000 1.001 287 D CA 1.601 55.583 54.000 -0.030 0.000 0.849 287 D CB -0.252 40.537 40.800 -0.017 0.000 0.939 287 D HN 0.678 nan 8.370 nan 0.000 0.449 288 N N 0.269 118.958 118.700 -0.019 0.000 2.295 288 N HA 0.039 4.779 4.740 -0.000 0.000 0.221 288 N C -0.516 174.959 175.510 -0.057 0.000 1.129 288 N CA -0.002 53.036 53.050 -0.020 0.000 0.836 288 N CB -0.255 38.242 38.487 0.018 0.000 1.040 288 N HN 0.178 nan 8.380 nan 0.000 0.494 289 L N -0.220 120.959 121.223 -0.073 0.000 2.342 289 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 289 L C 0.757 177.604 176.870 -0.037 0.000 1.008 289 L CA -0.923 53.865 54.840 -0.087 0.000 0.818 289 L CB 2.111 44.060 42.059 -0.184 0.000 1.296 289 L HN -0.101 nan 8.230 nan 0.000 0.427 290 K N 1.370 121.797 120.400 0.046 0.000 2.836 290 K HA 0.237 4.557 4.320 -0.000 0.000 0.236 290 K C -0.547 176.107 176.600 0.090 0.000 1.015 290 K CA 0.098 56.435 56.287 0.083 0.000 1.194 290 K CB 0.148 32.725 32.500 0.127 0.000 1.002 290 K HN 0.311 nan 8.250 nan 0.000 0.479 291 V N 1.123 121.022 119.914 -0.025 0.000 3.204 291 V HA 0.140 4.260 4.120 -0.000 0.000 0.298 291 V C -1.624 174.411 176.094 -0.097 0.000 1.328 291 V CA -1.159 61.095 62.300 -0.076 0.000 1.035 291 V CB 2.202 33.867 31.823 -0.264 0.000 1.095 291 V HN 0.474 nan 8.190 nan 0.000 0.442 292 N N 3.666 122.338 118.700 -0.046 0.000 2.405 292 N HA 0.600 5.340 4.740 -0.000 0.000 0.269 292 N C 0.976 176.449 175.510 -0.061 0.000 1.249 292 N CA 0.119 53.142 53.050 -0.045 0.000 0.974 292 N CB 0.988 39.483 38.487 0.012 0.000 1.204 292 N HN 0.843 nan 8.380 nan 0.000 0.565 293 A N -0.784 121.958 122.820 -0.131 0.000 1.883 293 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 293 A C 1.835 179.341 177.584 -0.131 0.000 1.186 293 A CA 1.423 53.370 52.037 -0.151 0.000 0.624 293 A CB -1.283 17.546 19.000 -0.285 0.000 0.822 293 A HN 0.778 nan 8.150 nan 0.000 0.444 294 H N -0.797 118.299 119.070 0.043 0.000 2.353 294 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 294 H C 2.460 177.802 175.328 0.023 0.000 1.090 294 H CA 1.414 57.480 56.048 0.031 0.000 1.327 294 H CB -0.894 28.879 29.762 0.020 0.000 1.383 294 H HN 0.513 nan 8.280 nan 0.000 0.508 295 G N 0.083 108.954 108.800 0.119 0.000 2.422 295 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 295 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 295 G C 1.576 176.475 174.900 -0.001 0.000 1.140 295 G CA 0.254 45.385 45.100 0.052 0.000 0.775 295 G HN 0.291 nan 8.290 nan 0.000 0.545 296 F N 1.160 120.994 119.950 -0.193 0.000 2.206 296 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 296 F C 2.356 178.097 175.800 -0.100 0.000 1.090 296 F CA 0.165 58.022 58.000 -0.239 0.000 1.323 296 F CB 0.043 38.923 39.000 -0.200 0.000 1.028 296 F HN -0.025 nan 8.300 nan 0.000 0.492 297 I N 1.180 121.724 120.570 -0.044 0.000 2.286 297 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 297 I C 2.693 178.742 176.117 -0.113 0.000 1.115 297 I CA 1.763 63.007 61.300 -0.093 0.000 1.392 297 I CB -1.948 36.058 38.000 0.011 0.000 1.065 297 I HN 0.332 nan 8.210 nan 0.000 0.418 298 E N 1.059 121.225 120.200 -0.056 0.000 2.072 298 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 298 E C 2.405 178.967 176.600 -0.063 0.000 0.985 298 E CA 1.493 57.873 56.400 -0.034 0.000 0.801 298 E CB -0.777 28.931 29.700 0.013 0.000 0.750 298 E HN 0.551 nan 8.360 nan 0.000 0.452 299 A N 0.426 123.191 122.820 -0.092 0.000 1.877 299 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 299 A C 2.538 180.016 177.584 -0.177 0.000 1.186 299 A CA 1.511 53.517 52.037 -0.053 0.000 0.620 299 A CB -0.456 18.584 19.000 0.066 0.000 0.822 299 A HN 0.461 nan 8.150 nan 0.000 0.443 300 L N -0.924 120.072 121.223 -0.378 0.000 2.012 300 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 300 L C 3.379 180.112 176.870 -0.228 0.000 1.073 300 L CA 1.732 56.328 54.840 -0.407 0.000 0.748 300 L CB -0.758 40.991 42.059 -0.517 0.000 0.891 300 L HN 0.565 nan 8.230 nan 0.000 0.431 301 R N 0.322 120.727 120.500 -0.158 0.000 2.083 301 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 301 R C 1.794 178.052 176.300 -0.070 0.000 1.137 301 R CA 1.966 58.011 56.100 -0.092 0.000 0.951 301 R CB -1.758 28.508 30.300 -0.057 0.000 0.851 301 R HN 0.482 nan 8.270 nan 0.000 0.434 302 N N 0.490 119.155 118.700 -0.058 0.000 2.443 302 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 302 N C 1.102 176.587 175.510 -0.042 0.000 1.037 302 N CA 1.629 54.658 53.050 -0.034 0.000 0.896 302 N CB 0.114 38.594 38.487 -0.012 0.000 0.959 302 N HN 0.476 nan 8.380 nan 0.000 0.442 303 S N -1.179 114.478 115.700 -0.072 0.000 2.540 303 S HA 0.283 4.753 4.470 -0.000 0.000 0.218 303 S C 1.276 175.827 174.600 -0.081 0.000 0.977 303 S CA 0.376 58.531 58.200 -0.074 0.000 0.918 303 S CB 0.840 63.981 63.200 -0.098 0.000 0.806 303 S HN 0.546 nan 8.310 nan 0.000 0.496 304 G N 0.832 109.583 108.800 -0.081 0.000 2.148 304 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.203 304 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.203 304 G C -0.140 174.711 174.900 -0.082 0.000 0.993 304 G CA -0.174 44.887 45.100 -0.066 0.000 0.661 304 G HN 0.373 nan 8.290 nan 0.000 0.518 305 V N 1.656 121.491 119.914 -0.131 0.000 2.487 305 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 305 V C 0.397 176.423 176.094 -0.113 0.000 1.028 305 V CA -0.803 61.413 62.300 -0.141 0.000 0.860 305 V CB 1.798 33.452 31.823 -0.282 0.000 0.991 305 V HN 0.297 nan 8.190 nan 0.000 0.427 306 L N 4.437 125.631 121.223 -0.048 0.000 2.307 306 L HA 0.956 5.296 4.340 -0.000 0.000 0.284 306 L C 0.170 177.045 176.870 0.008 0.000 1.023 306 L CA -0.238 54.590 54.840 -0.021 0.000 0.810 306 L CB 1.636 43.699 42.059 0.006 0.000 1.231 306 L HN 0.811 nan 8.230 nan 0.000 0.423 307 A N 2.893 125.717 122.820 0.008 0.000 2.599 307 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 307 A C -1.649 175.957 177.584 0.037 0.000 1.101 307 A CA -0.821 51.239 52.037 0.039 0.000 0.674 307 A CB 1.724 20.761 19.000 0.060 0.000 1.277 307 A HN 0.610 nan 8.150 nan 0.000 0.419 308 N N 0.150 118.879 118.700 0.047 0.000 2.314 308 N HA 0.659 5.399 4.740 -0.000 0.000 0.304 308 N C -0.423 175.115 175.510 0.046 0.000 1.073 308 N CA -0.036 53.045 53.050 0.051 0.000 0.822 308 N CB 2.010 40.528 38.487 0.052 0.000 1.280 308 N HN 0.959 nan 8.380 nan 0.000 0.489 309 A N 0.546 123.395 122.820 0.048 0.000 2.331 309 A HA 0.415 4.735 4.320 -0.000 0.000 0.283 309 A C 1.090 178.688 177.584 0.024 0.000 1.142 309 A CA -0.587 51.446 52.037 -0.006 0.000 0.812 309 A CB 0.188 19.124 19.000 -0.107 0.000 1.074 309 A HN 0.560 nan 8.150 nan 0.000 0.497 310 V N 0.209 120.120 119.914 -0.004 0.000 3.528 310 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 310 V C 0.448 176.534 176.094 -0.013 0.000 1.404 310 V CA 0.878 63.187 62.300 0.015 0.000 1.065 310 V CB -1.499 30.322 31.823 -0.003 0.000 0.904 310 V HN 1.399 nan 8.190 nan 0.000 0.435 311 S N -1.393 114.281 115.700 -0.044 0.000 2.655 311 S HA 0.372 4.842 4.470 -0.000 0.000 0.266 311 S C -0.398 174.133 174.600 -0.114 0.000 1.149 311 S CA 0.129 58.304 58.200 -0.041 0.000 0.818 311 S CB 1.082 64.253 63.200 -0.049 0.000 1.130 311 S HN 0.028 nan 8.310 nan 0.000 0.476 312 D N 0.911 121.284 120.400 -0.045 0.000 2.348 312 D HA 0.110 4.750 4.640 -0.000 0.000 0.216 312 D C 1.405 177.633 176.300 -0.120 0.000 0.970 312 D CA 1.768 55.720 54.000 -0.080 0.000 0.889 312 D CB 0.104 40.942 40.800 0.064 0.000 0.912 312 D HN 0.737 nan 8.370 nan 0.000 0.524 313 T N -3.756 110.741 114.554 -0.094 0.000 3.144 313 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 313 T C 0.216 174.872 174.700 -0.074 0.000 0.966 313 T CA -0.560 61.493 62.100 -0.079 0.000 0.907 313 T CB 0.450 69.289 68.868 -0.048 0.000 1.152 313 T HN -0.121 nan 8.240 nan 0.000 0.532 314 E N 1.618 121.770 120.200 -0.080 0.000 2.272 314 E HA 0.652 5.002 4.350 -0.000 0.000 0.269 314 E C -0.928 175.647 176.600 -0.042 0.000 0.877 314 E CA -1.095 55.274 56.400 -0.052 0.000 0.755 314 E CB 2.806 32.480 29.700 -0.043 0.000 1.192 314 E HN 0.568 nan 8.360 nan 0.000 0.422 315 I N -1.214 119.353 120.570 -0.005 0.000 2.569 315 I HA 0.609 4.778 4.170 -0.000 0.000 0.296 315 I C -0.661 175.471 176.117 0.025 0.000 1.028 315 I CA -1.076 60.241 61.300 0.028 0.000 1.082 315 I CB 2.161 40.223 38.000 0.105 0.000 1.264 315 I HN 0.329 nan 8.210 nan 0.000 0.429 316 R N 5.992 126.509 120.500 0.028 0.000 2.393 316 R HA 0.698 5.038 4.340 -0.000 0.000 0.310 316 R C -1.720 174.605 176.300 0.043 0.000 0.968 316 R CA -0.651 55.462 56.100 0.021 0.000 0.867 316 R CB 1.363 31.668 30.300 0.008 0.000 1.124 316 R HN 0.804 nan 8.270 nan 0.000 0.450 317 L N 4.913 126.159 121.223 0.038 0.000 2.313 317 L HA 0.536 4.876 4.340 -0.000 0.000 0.283 317 L C -0.865 176.038 176.870 0.056 0.000 1.013 317 L CA -1.133 53.743 54.840 0.060 0.000 0.816 317 L CB 2.019 44.106 42.059 0.047 0.000 1.236 317 L HN 0.349 nan 8.230 nan 0.000 0.419 318 V N 0.978 120.944 119.914 0.088 0.000 2.588 318 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 318 V C 0.243 176.428 176.094 0.151 0.000 1.042 318 V CA -0.619 61.748 62.300 0.112 0.000 0.877 318 V CB 2.037 33.932 31.823 0.121 0.000 0.996 318 V HN 0.873 nan 8.190 nan 0.000 0.425 319 T N 1.378 115.998 114.554 0.111 0.000 2.934 319 T HA 0.834 5.184 4.350 -0.000 0.000 0.283 319 T C -0.503 174.255 174.700 0.096 0.000 1.005 319 T CA -0.459 61.649 62.100 0.013 0.000 1.041 319 T CB 1.659 70.537 68.868 0.017 0.000 1.042 319 T HN 1.019 nan 8.240 nan 0.000 0.505 320 H N -0.757 118.348 119.070 0.058 0.000 2.863 320 H HA 0.379 4.935 4.556 -0.000 0.000 0.274 320 H C 0.517 175.865 175.328 0.035 0.000 1.457 320 H CA -0.917 55.160 56.048 0.048 0.000 1.151 320 H CB 0.873 30.660 29.762 0.043 0.000 1.844 320 H HN 0.599 nan 8.280 nan 0.000 0.562 321 K N -0.369 120.147 120.400 0.192 0.000 2.160 321 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 321 K C 0.034 176.693 176.600 0.099 0.000 1.047 321 K CA 1.933 58.283 56.287 0.105 0.000 0.930 321 K CB -0.172 32.387 32.500 0.098 0.000 0.720 321 K HN 0.420 nan 8.250 nan 0.000 0.450 322 D N 0.945 121.509 120.400 0.273 0.000 2.325 322 D HA 0.000 4.640 4.640 -0.000 0.000 0.234 322 D C -0.246 176.052 176.300 -0.003 0.000 1.122 322 D CA 0.284 54.393 54.000 0.182 0.000 0.850 322 D CB 0.527 41.494 40.800 0.280 0.000 0.921 322 D HN 0.063 nan 8.370 nan 0.000 0.513 323 V N -0.644 119.128 119.914 -0.238 0.000 2.380 323 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 323 V C 0.352 176.369 176.094 -0.128 0.000 1.011 323 V CA -1.040 61.124 62.300 -0.226 0.000 0.826 323 V CB 0.845 32.424 31.823 -0.407 0.000 1.040 323 V HN -0.021 nan 8.190 nan 0.000 0.441 324 S N 3.411 119.076 115.700 -0.059 0.000 2.634 324 S HA 0.458 4.927 4.470 -0.000 0.000 0.261 324 S C 1.098 175.680 174.600 -0.029 0.000 1.271 324 S CA 0.069 58.245 58.200 -0.040 0.000 0.985 324 S CB 1.572 64.757 63.200 -0.025 0.000 0.968 324 S HN 0.796 nan 8.310 nan 0.000 0.568 325 R N 1.218 121.690 120.500 -0.046 0.000 2.105 325 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 325 R C 1.708 177.997 176.300 -0.018 0.000 1.135 325 R CA 1.976 58.038 56.100 -0.064 0.000 0.967 325 R CB -1.453 28.758 30.300 -0.149 0.000 0.861 325 R HN 0.764 nan 8.270 nan 0.000 0.442 326 N N 0.720 119.411 118.700 -0.016 0.000 2.104 326 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 326 N C 0.991 176.520 175.510 0.031 0.000 1.024 326 N CA 1.766 54.820 53.050 0.007 0.000 0.853 326 N CB -0.294 38.193 38.487 0.001 0.000 1.008 326 N HN 0.330 nan 8.380 nan 0.000 0.424 327 D N 0.066 120.480 120.400 0.024 0.000 2.144 327 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 327 D C 1.859 178.199 176.300 0.067 0.000 0.978 327 D CA 0.471 54.491 54.000 0.033 0.000 0.833 327 D CB 0.007 40.814 40.800 0.011 0.000 0.961 327 D HN 0.213 nan 8.370 nan 0.000 0.470 328 I N 1.678 122.299 120.570 0.085 0.000 2.226 328 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 328 I C 2.199 178.437 176.117 0.201 0.000 1.100 328 I CA 1.120 62.512 61.300 0.154 0.000 1.374 328 I CB -0.945 37.177 38.000 0.204 0.000 1.057 328 I HN 0.070 nan 8.210 nan 0.000 0.413 329 E N 0.851 121.165 120.200 0.190 0.000 2.077 329 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 329 E C 2.270 178.954 176.600 0.140 0.000 0.989 329 E CA 1.596 58.115 56.400 0.197 0.000 0.800 329 E CB -0.200 29.589 29.700 0.148 0.000 0.746 329 E HN 0.661 nan 8.360 nan 0.000 0.452 330 E N 1.380 121.641 120.200 0.102 0.000 2.077 330 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 330 E C 2.048 178.698 176.600 0.084 0.000 0.989 330 E CA 1.287 57.733 56.400 0.076 0.000 0.800 330 E CB -0.822 28.907 29.700 0.048 0.000 0.746 330 E HN 0.326 nan 8.360 nan 0.000 0.452 331 A N 0.514 123.397 122.820 0.105 0.000 1.883 331 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 331 A C 2.541 180.277 177.584 0.253 0.000 1.186 331 A CA 1.589 53.697 52.037 0.119 0.000 0.624 331 A CB -0.513 18.603 19.000 0.193 0.000 0.822 331 A HN 0.478 nan 8.150 nan 0.000 0.444 332 L N -0.135 121.264 121.223 0.294 0.000 2.079 332 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 332 L C 2.324 179.343 176.870 0.249 0.000 1.081 332 L CA 1.310 56.332 54.840 0.303 0.000 0.752 332 L CB -0.686 41.464 42.059 0.152 0.000 0.896 332 L HN 0.421 nan 8.230 nan 0.000 0.433 333 N N 0.248 119.047 118.700 0.165 0.000 2.166 333 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 333 N C 1.881 177.469 175.510 0.131 0.000 1.019 333 N CA 1.449 54.577 53.050 0.129 0.000 0.856 333 N CB -0.171 38.369 38.487 0.088 0.000 0.993 333 N HN 0.382 nan 8.380 nan 0.000 0.426 334 I N -0.054 120.570 120.570 0.090 0.000 2.202 334 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 334 I C 1.775 177.948 176.117 0.094 0.000 1.091 334 I CA 0.814 62.126 61.300 0.019 0.000 1.368 334 I CB -0.289 37.636 38.000 -0.125 0.000 1.058 334 I HN -0.088 nan 8.210 nan 0.000 0.410 335 F N 1.744 121.789 119.950 0.158 0.000 2.126 335 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 335 F C 3.005 179.082 175.800 0.461 0.000 1.096 335 F CA 2.034 60.210 58.000 0.293 0.000 1.255 335 F CB -1.125 37.963 39.000 0.147 0.000 0.997 335 F HN 0.159 nan 8.300 nan 0.000 0.479 336 E N 0.650 121.138 120.200 0.481 0.000 2.077 336 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 336 E C 2.227 179.017 176.600 0.317 0.000 0.989 336 E CA 2.185 58.796 56.400 0.351 0.000 0.800 336 E CB -1.231 28.595 29.700 0.209 0.000 0.746 336 E HN 0.446 nan 8.360 nan 0.000 0.452 337 K N 0.546 121.092 120.400 0.244 0.000 2.057 337 K HA 0.174 4.493 4.320 -0.000 0.000 0.206 337 K C 2.368 179.088 176.600 0.201 0.000 1.050 337 K CA 1.326 57.715 56.287 0.170 0.000 0.935 337 K CB -0.806 31.757 32.500 0.105 0.000 0.715 337 K HN 0.449 nan 8.250 nan 0.000 0.439 338 L N -1.269 120.145 121.223 0.318 0.000 2.217 338 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 338 L C 2.590 179.781 176.870 0.534 0.000 1.107 338 L CA 0.931 56.036 54.840 0.442 0.000 0.783 338 L CB -0.303 42.118 42.059 0.604 0.000 0.919 338 L HN 0.416 nan 8.230 nan 0.000 0.442 339 F N 1.480 121.647 119.950 0.361 0.000 2.134 339 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 339 F C 2.878 178.691 175.800 0.022 0.000 1.097 339 F CA 1.904 59.949 58.000 0.075 0.000 1.264 339 F CB -0.450 38.426 39.000 -0.207 0.000 1.001 339 F HN -0.063 nan 8.300 nan 0.000 0.479 340 R N 0.830 121.376 120.500 0.077 0.000 2.120 340 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 340 R C 2.217 178.425 176.300 -0.155 0.000 1.123 340 R CA 1.892 57.961 56.100 -0.053 0.000 0.975 340 R CB -1.419 28.899 30.300 0.031 0.000 0.866 340 R HN 0.531 nan 8.270 nan 0.000 0.446 341 K N -1.593 118.708 120.400 -0.165 0.000 2.167 341 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 341 K C 0.891 177.194 176.600 -0.494 0.000 1.052 341 K CA 1.285 57.353 56.287 -0.364 0.000 0.956 341 K CB 0.049 32.239 32.500 -0.517 0.000 0.735 341 K HN 0.411 nan 8.250 nan 0.000 0.451 342 F N 0.739 120.645 119.950 -0.073 0.000 2.704 342 F HA 0.160 4.687 4.527 -0.000 0.000 0.304 342 F C 1.095 176.738 175.800 -0.262 0.000 1.094 342 F CA -0.421 57.521 58.000 -0.096 0.000 1.275 342 F CB 0.273 39.295 39.000 0.037 0.000 1.073 342 F HN -0.068 nan 8.300 nan 0.000 0.586 343 S N 0.000 115.476 115.700 -0.373 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 57.854 58.200 -0.577 0.000 1.107 343 S CB 0.000 62.443 63.200 -1.262 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517