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 2pmv_1_D DATA FIRST_RESID 7 DATA SEQUENCE ScSVPSAQEP LVNGIQVLME NSVTSSAYPN PSILIAMNLA GAYNLKAQKL DATA SEQUENCE LTYQLMSSDN NDLTIGHLGL TIMALTSScR DPGDKVSILQ RQMENWAPSS DATA SEQUENCE PNAEASAFYG PSLAILALcQ KNSEATLPIA VRFAKTLLAN SSPFNVDTGA DATA SEQUENCE MATLALTcMY NKIPVGSEEG YRSLFGQVLK DIVEKISMKI KDNGIIGDIY DATA SEQUENCE STGLAMQALS VTPEPSKKEW NcKKTTDMIL NEIKQGKFHN PMSIAQILPS DATA SEQUENCE LKGKTYLDVP QVTcSPD 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.561 174.600 -0.065 0.000 1.055 7 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 7 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 8 c N 5.185 123.730 118.600 -0.091 0.000 2.511 8 c HA 0.525 5.095 4.570 -0.000 0.000 0.300 8 c C 1.293 175.350 174.090 -0.054 0.000 1.436 8 c CA -0.232 56.041 56.329 -0.094 0.000 1.628 8 c CB -2.900 39.518 42.510 -0.154 0.000 1.599 8 c HN 0.626 nan 8.230 nan 0.000 0.599 9 S N 0.312 115.989 115.700 -0.037 0.000 2.560 9 S HA 0.286 4.756 4.470 -0.000 0.000 0.276 9 S C -0.085 174.502 174.600 -0.022 0.000 1.350 9 S CA -0.392 57.794 58.200 -0.022 0.000 1.024 9 S CB 0.437 63.627 63.200 -0.016 0.000 0.864 9 S HN 0.400 nan 8.310 nan 0.000 0.536 10 V N 4.531 124.435 119.914 -0.016 0.000 2.479 10 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 10 V C -1.552 174.535 176.094 -0.011 0.000 1.031 10 V CA -1.397 60.894 62.300 -0.015 0.000 1.038 10 V CB -0.055 31.759 31.823 -0.014 0.000 0.981 10 V HN 0.824 nan 8.190 nan 0.000 0.478 11 P HA 0.035 nan 4.420 nan 0.000 0.261 11 P C 0.095 177.393 177.300 -0.004 0.000 1.203 11 P CA -0.077 63.017 63.100 -0.009 0.000 0.767 11 P CB 0.312 32.005 31.700 -0.011 0.000 0.785 12 S N 2.591 118.290 115.700 -0.002 0.000 2.858 12 S HA 0.303 4.773 4.470 -0.000 0.000 0.328 12 S C 1.025 175.626 174.600 0.002 0.000 1.149 12 S CA 0.106 58.307 58.200 0.003 0.000 1.421 12 S CB -0.673 62.529 63.200 0.003 0.000 1.461 12 S HN 0.715 nan 8.310 nan 0.000 0.587 13 A N 2.018 124.840 122.820 0.003 0.000 2.270 13 A HA 0.060 4.380 4.320 -0.000 0.000 0.166 13 A C 1.435 179.022 177.584 0.004 0.000 2.220 13 A CA -0.308 51.730 52.037 0.003 0.000 1.443 13 A CB -0.252 18.748 19.000 0.000 0.000 1.368 13 A HN 0.469 nan 8.150 nan 0.000 0.346 14 Q N 0.642 120.444 119.800 0.004 0.000 2.384 14 Q HA 0.145 4.485 4.340 -0.000 0.000 0.207 14 Q C 1.134 177.138 176.000 0.007 0.000 0.904 14 Q CA 0.711 56.517 55.803 0.005 0.000 0.933 14 Q CB 0.142 28.880 28.738 -0.000 0.000 1.077 14 Q HN 0.826 nan 8.270 nan 0.000 0.522 15 E N 0.946 121.152 120.200 0.010 0.000 2.130 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 15 E C -0.913 175.704 176.600 0.030 0.000 0.998 15 E CA 1.185 57.597 56.400 0.019 0.000 0.806 15 E CB -0.775 28.939 29.700 0.023 0.000 0.738 15 E HN 0.318 nan 8.360 nan 0.000 0.459 16 P HA -0.145 nan 4.420 nan 0.000 0.219 16 P C 1.315 178.634 177.300 0.032 0.000 1.146 16 P CA 0.727 63.842 63.100 0.025 0.000 0.808 16 P CB 0.086 31.794 31.700 0.013 0.000 0.779 17 L N -0.788 120.450 121.223 0.025 0.000 2.017 17 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 17 L C 2.249 179.132 176.870 0.021 0.000 1.073 17 L CA 1.821 56.675 54.840 0.024 0.000 0.745 17 L CB -1.291 40.776 42.059 0.015 0.000 0.894 17 L HN -0.142 nan 8.230 nan 0.000 0.432 18 V N -0.105 119.817 119.914 0.013 0.000 2.307 18 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 18 V C 2.275 178.401 176.094 0.053 0.000 1.045 18 V CA 1.616 63.918 62.300 0.003 0.000 1.024 18 V CB -0.849 30.971 31.823 -0.005 0.000 0.651 18 V HN 0.462 nan 8.190 nan 0.000 0.449 19 N N 1.348 120.109 118.700 0.103 0.000 2.104 19 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 19 N C 1.931 177.551 175.510 0.183 0.000 1.024 19 N CA 1.711 54.891 53.050 0.216 0.000 0.853 19 N CB -0.931 37.664 38.487 0.179 0.000 1.008 19 N HN 0.519 nan 8.380 nan 0.000 0.424 20 G N 2.068 110.928 108.800 0.101 0.000 2.446 20 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 20 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 20 G C 1.561 176.520 174.900 0.098 0.000 1.168 20 G CA 1.060 46.213 45.100 0.088 0.000 0.771 20 G HN 0.513 nan 8.290 nan 0.000 0.551 21 I N -1.751 118.867 120.570 0.080 0.000 2.546 21 I HA 0.007 4.177 4.170 -0.000 0.000 0.255 21 I C 2.470 178.628 176.117 0.069 0.000 1.163 21 I CA 1.730 63.076 61.300 0.077 0.000 1.457 21 I CB -0.397 37.627 38.000 0.040 0.000 1.092 21 I HN 0.253 nan 8.210 nan 0.000 0.434 22 Q N 1.540 121.381 119.800 0.069 0.000 2.170 22 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 22 Q C 2.220 178.279 176.000 0.099 0.000 0.976 22 Q CA 1.972 57.796 55.803 0.035 0.000 0.858 22 Q CB 0.091 28.802 28.738 -0.046 0.000 0.907 22 Q HN 0.543 nan 8.270 nan 0.000 0.433 23 V N 0.805 120.825 119.914 0.177 0.000 2.453 23 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 23 V C 2.263 178.421 176.094 0.107 0.000 1.048 23 V CA 1.260 63.663 62.300 0.172 0.000 1.049 23 V CB -0.442 31.469 31.823 0.147 0.000 0.672 23 V HN 0.400 nan 8.190 nan 0.000 0.457 24 L N -0.877 120.404 121.223 0.097 0.000 2.042 24 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 24 L C 2.526 179.436 176.870 0.066 0.000 1.076 24 L CA 2.123 57.017 54.840 0.089 0.000 0.749 24 L CB -0.503 41.622 42.059 0.110 0.000 0.893 24 L HN 0.365 nan 8.230 nan 0.000 0.432 25 M N -0.138 119.496 119.600 0.056 0.000 2.086 25 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 25 M C 2.149 178.465 176.300 0.026 0.000 1.067 25 M CA 1.859 57.179 55.300 0.034 0.000 1.116 25 M CB -0.080 32.535 32.600 0.024 0.000 1.348 25 M HN 0.205 nan 8.290 nan 0.000 0.407 26 E N 0.198 120.418 120.200 0.033 0.000 2.077 26 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 26 E C 1.613 178.234 176.600 0.034 0.000 0.989 26 E CA 1.566 57.983 56.400 0.029 0.000 0.800 26 E CB -0.391 29.338 29.700 0.048 0.000 0.746 26 E HN 0.692 nan 8.360 nan 0.000 0.452 27 N N 0.623 119.352 118.700 0.047 0.000 2.192 27 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 27 N C 1.908 177.437 175.510 0.032 0.000 1.013 27 N CA 1.239 54.315 53.050 0.042 0.000 0.863 27 N CB -0.115 38.403 38.487 0.051 0.000 0.990 27 N HN 0.077 nan 8.380 nan 0.000 0.430 28 S N 0.359 116.077 115.700 0.030 0.000 2.507 28 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 28 S C 0.685 175.295 174.600 0.015 0.000 0.988 28 S CA 0.032 58.246 58.200 0.023 0.000 0.944 28 S CB -0.251 62.960 63.200 0.017 0.000 0.762 28 S HN -0.044 nan 8.310 nan 0.000 0.526 29 V N 3.343 123.263 119.914 0.010 0.000 2.439 29 V HA 0.500 4.620 4.120 -0.000 0.000 0.271 29 V C 0.562 176.656 176.094 -0.000 0.000 1.040 29 V CA 0.386 62.686 62.300 -0.001 0.000 1.002 29 V CB -0.016 31.802 31.823 -0.009 0.000 1.000 29 V HN 0.724 nan 8.190 nan 0.000 0.477 30 T N 0.324 114.878 114.554 0.000 0.000 2.821 30 T HA 0.291 4.641 4.350 -0.000 0.000 0.306 30 T C 0.825 175.526 174.700 0.002 0.000 1.313 30 T CA -0.074 62.028 62.100 0.002 0.000 1.012 30 T CB 1.599 70.473 68.868 0.010 0.000 1.298 30 T HN 0.254 nan 8.240 nan 0.000 0.502 31 S N 1.011 116.711 115.700 0.001 0.000 2.392 31 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 31 S C 2.151 176.760 174.600 0.016 0.000 1.041 31 S CA 2.062 60.265 58.200 0.005 0.000 1.026 31 S CB -0.624 62.579 63.200 0.005 0.000 0.845 31 S HN 0.960 nan 8.310 nan 0.000 0.465 32 S N 1.374 117.087 115.700 0.022 0.000 2.458 32 S HA 0.429 4.899 4.470 -0.000 0.000 0.223 32 S C 0.904 175.535 174.600 0.052 0.000 1.019 32 S CA 0.202 58.422 58.200 0.035 0.000 0.937 32 S CB -0.340 62.877 63.200 0.029 0.000 0.788 32 S HN 0.513 nan 8.310 nan 0.000 0.511 33 A N 1.791 124.637 122.820 0.043 0.000 2.498 33 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 33 A C -0.240 177.398 177.584 0.089 0.000 1.068 33 A CA -0.225 51.849 52.037 0.062 0.000 0.766 33 A CB -0.482 18.540 19.000 0.037 0.000 1.003 33 A HN 0.492 nan 8.150 nan 0.000 0.497 34 Y N 3.722 124.011 120.300 -0.019 0.000 2.442 34 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 34 Y C -1.845 174.033 175.900 -0.036 0.000 1.129 34 Y CA -1.985 56.097 58.100 -0.029 0.000 1.365 34 Y CB 0.303 38.742 38.460 -0.036 0.000 1.233 34 Y HN 0.517 nan 8.280 nan 0.000 0.529 35 P HA 0.001 nan 4.420 nan 0.000 0.260 35 P C -1.173 175.920 177.300 -0.345 0.000 1.207 35 P CA 0.378 63.254 63.100 -0.373 0.000 0.780 35 P CB 0.056 31.519 31.700 -0.396 0.000 0.789 36 N N 4.761 123.368 118.700 -0.155 0.000 2.527 36 N HA 0.154 4.894 4.740 -0.000 0.000 0.236 36 N C -1.252 174.208 175.510 -0.083 0.000 0.999 36 N CA -2.090 50.906 53.050 -0.090 0.000 0.935 36 N CB 1.036 39.513 38.487 -0.018 0.000 1.132 36 N HN 0.205 nan 8.380 nan 0.000 0.511 37 P HA -0.131 nan 4.420 nan 0.000 0.218 37 P C 0.908 178.165 177.300 -0.072 0.000 1.148 37 P CA 1.118 64.163 63.100 -0.093 0.000 0.822 37 P CB 0.345 31.982 31.700 -0.105 0.000 0.784 38 S N 0.101 115.781 115.700 -0.034 0.000 2.383 38 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 38 S C 2.056 176.670 174.600 0.025 0.000 1.030 38 S CA 1.028 59.235 58.200 0.011 0.000 1.002 38 S CB -0.895 62.357 63.200 0.086 0.000 0.829 38 S HN 0.161 nan 8.310 nan 0.000 0.467 39 I N 0.909 121.484 120.570 0.008 0.000 2.179 39 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 39 I C 2.343 178.451 176.117 -0.015 0.000 1.088 39 I CA 0.846 62.148 61.300 0.003 0.000 1.357 39 I CB -0.412 37.584 38.000 -0.006 0.000 1.051 39 I HN 0.262 nan 8.210 nan 0.000 0.409 40 L N 1.270 122.473 121.223 -0.033 0.000 2.042 40 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 40 L C 2.295 179.142 176.870 -0.039 0.000 1.076 40 L CA 1.869 56.686 54.840 -0.040 0.000 0.749 40 L CB -0.555 41.475 42.059 -0.049 0.000 0.893 40 L HN 0.128 nan 8.230 nan 0.000 0.432 41 I N -0.663 119.879 120.570 -0.047 0.000 2.226 41 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 41 I C 2.557 178.684 176.117 0.017 0.000 1.100 41 I CA 1.088 62.362 61.300 -0.044 0.000 1.374 41 I CB -0.597 37.326 38.000 -0.127 0.000 1.057 41 I HN 0.367 nan 8.210 nan 0.000 0.413 42 A N 1.749 124.591 122.820 0.037 0.000 1.858 42 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 42 A C 2.420 179.991 177.584 -0.022 0.000 1.190 42 A CA 2.084 54.142 52.037 0.035 0.000 0.617 42 A CB -0.706 18.314 19.000 0.033 0.000 0.827 42 A HN 0.513 nan 8.150 nan 0.000 0.443 43 M N -1.179 118.394 119.600 -0.045 0.000 2.213 43 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 43 M C 1.337 177.593 176.300 -0.073 0.000 1.062 43 M CA 1.923 57.171 55.300 -0.086 0.000 1.105 43 M CB -0.889 31.659 32.600 -0.087 0.000 1.385 43 M HN 0.203 nan 8.290 nan 0.000 0.417 44 N N 1.318 119.993 118.700 -0.043 0.000 2.270 44 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 44 N C 1.656 177.151 175.510 -0.025 0.000 1.016 44 N CA 1.056 54.086 53.050 -0.033 0.000 0.870 44 N CB -0.276 38.196 38.487 -0.025 0.000 0.979 44 N HN 0.252 nan 8.380 nan 0.000 0.431 45 L N 0.532 121.747 121.223 -0.013 0.000 2.313 45 L HA 0.129 4.469 4.340 -0.000 0.000 0.214 45 L C 1.857 178.714 176.870 -0.021 0.000 1.119 45 L CA 0.787 55.628 54.840 0.001 0.000 0.809 45 L CB -0.619 41.463 42.059 0.038 0.000 0.933 45 L HN 0.067 nan 8.230 nan 0.000 0.449 46 A N -1.516 121.272 122.820 -0.053 0.000 2.115 46 A HA 0.534 4.854 4.320 -0.000 0.000 0.211 46 A C 1.112 178.634 177.584 -0.104 0.000 1.169 46 A CA 0.547 52.533 52.037 -0.085 0.000 0.787 46 A CB -0.263 18.656 19.000 -0.134 0.000 0.858 46 A HN 0.457 nan 8.150 nan 0.000 0.474 47 G N -0.736 108.006 108.800 -0.097 0.000 3.391 47 G HA2 0.382 4.342 3.960 -0.000 0.000 0.683 47 G HA3 0.382 4.342 3.960 -0.000 0.000 0.683 47 G C -0.074 174.732 174.900 -0.157 0.000 1.071 47 G CA -0.260 44.794 45.100 -0.077 0.000 0.904 47 G HN 1.462 nan 8.290 nan 0.000 0.452 48 A N 2.787 125.543 122.820 -0.107 0.000 2.407 48 A HA 0.709 5.029 4.320 -0.000 0.000 0.248 48 A C 0.937 178.519 177.584 -0.004 0.000 1.082 48 A CA 0.307 52.270 52.037 -0.123 0.000 0.785 48 A CB 0.380 19.348 19.000 -0.053 0.000 1.020 48 A HN 0.973 nan 8.150 nan 0.000 0.489 49 Y N 0.965 121.263 120.300 -0.003 0.000 2.239 49 Y HA 0.067 4.617 4.550 -0.000 0.000 0.293 49 Y C 1.464 177.360 175.900 -0.007 0.000 1.126 49 Y CA 0.814 58.912 58.100 -0.004 0.000 1.128 49 Y CB -0.658 37.801 38.460 -0.001 0.000 1.066 49 Y HN 0.764 nan 8.280 nan 0.000 0.516 50 N N 1.726 120.528 118.700 0.170 0.000 2.555 50 N HA 0.099 4.839 4.740 -0.000 0.000 0.244 50 N C 0.655 176.186 175.510 0.036 0.000 1.114 50 N CA -0.098 53.001 53.050 0.082 0.000 0.963 50 N CB 0.155 38.681 38.487 0.066 0.000 1.276 50 N HN 0.208 nan 8.380 nan 0.000 0.510 51 L N 2.422 123.661 121.223 0.026 0.000 2.191 51 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 51 L C 2.415 179.267 176.870 -0.030 0.000 1.103 51 L CA 1.066 55.906 54.840 -0.000 0.000 0.769 51 L CB -0.316 41.743 42.059 0.001 0.000 0.908 51 L HN 0.625 nan 8.230 nan 0.000 0.438 52 K N 0.251 120.632 120.400 -0.031 0.000 2.116 52 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 52 K C 2.198 178.760 176.600 -0.064 0.000 1.052 52 K CA 0.927 57.178 56.287 -0.060 0.000 0.952 52 K CB 0.111 32.585 32.500 -0.044 0.000 0.729 52 K HN 0.227 nan 8.250 nan 0.000 0.446 53 A N 1.259 124.057 122.820 -0.036 0.000 1.898 53 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 53 A C 2.059 179.618 177.584 -0.041 0.000 1.181 53 A CA 1.516 53.534 52.037 -0.032 0.000 0.620 53 A CB -0.602 18.392 19.000 -0.009 0.000 0.819 53 A HN 0.478 nan 8.150 nan 0.000 0.442 54 Q N -0.113 119.666 119.800 -0.036 0.000 2.096 54 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 54 Q C 2.129 178.103 176.000 -0.043 0.000 0.982 54 Q CA 2.207 57.990 55.803 -0.033 0.000 0.850 54 Q CB -0.180 28.543 28.738 -0.024 0.000 0.901 54 Q HN 0.690 nan 8.270 nan 0.000 0.422 55 K N -0.130 120.216 120.400 -0.090 0.000 2.025 55 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 55 K C 2.170 178.627 176.600 -0.239 0.000 1.049 55 K CA 1.163 57.339 56.287 -0.185 0.000 0.933 55 K CB -0.243 32.081 32.500 -0.292 0.000 0.714 55 K HN 0.251 nan 8.250 nan 0.000 0.438 56 L N 1.329 122.438 121.223 -0.190 0.000 2.012 56 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 56 L C 2.068 178.923 176.870 -0.025 0.000 1.073 56 L CA 1.517 56.281 54.840 -0.126 0.000 0.748 56 L CB -0.810 41.196 42.059 -0.088 0.000 0.891 56 L HN 0.303 nan 8.230 nan 0.000 0.431 57 L N -0.853 120.355 121.223 -0.026 0.000 2.046 57 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 57 L C 2.355 179.236 176.870 0.018 0.000 1.077 57 L CA 2.358 57.188 54.840 -0.017 0.000 0.747 57 L CB -1.200 40.840 42.059 -0.032 0.000 0.896 57 L HN 0.364 nan 8.230 nan 0.000 0.432 58 T N -1.212 113.378 114.554 0.061 0.000 2.684 58 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 58 T C 1.737 176.545 174.700 0.181 0.000 1.036 58 T CA 1.897 64.063 62.100 0.110 0.000 1.148 58 T CB -0.433 68.533 68.868 0.163 0.000 0.863 58 T HN 0.259 nan 8.240 nan 0.000 0.436 59 Y N 1.951 122.224 120.300 -0.045 0.000 2.145 59 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 59 Y C 2.723 178.591 175.900 -0.052 0.000 1.145 59 Y CA 0.583 58.658 58.100 -0.042 0.000 1.148 59 Y CB -0.938 37.502 38.460 -0.032 0.000 0.981 59 Y HN 0.347 nan 8.280 nan 0.000 0.507 60 Q N -1.059 118.802 119.800 0.102 0.000 2.124 60 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 60 Q C 2.065 178.036 176.000 -0.050 0.000 0.977 60 Q CA 1.214 57.019 55.803 0.003 0.000 0.850 60 Q CB -0.337 28.376 28.738 -0.042 0.000 0.901 60 Q HN 0.293 nan 8.270 nan 0.000 0.429 61 L N 0.038 121.231 121.223 -0.050 0.000 2.093 61 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 61 L C 1.043 177.872 176.870 -0.069 0.000 1.085 61 L CA 1.335 56.126 54.840 -0.081 0.000 0.755 61 L CB -0.603 41.411 42.059 -0.075 0.000 0.904 61 L HN 0.266 nan 8.230 nan 0.000 0.435 62 M N -1.089 118.474 119.600 -0.062 0.000 2.245 62 M HA 0.035 4.515 4.480 -0.000 0.000 0.330 62 M C 1.549 177.804 176.300 -0.074 0.000 1.098 62 M CA 1.017 56.267 55.300 -0.084 0.000 1.172 62 M CB 0.661 33.177 32.600 -0.139 0.000 1.467 62 M HN 0.364 nan 8.290 nan 0.000 0.454 63 S N -0.672 114.987 115.700 -0.067 0.000 2.769 63 S HA -0.166 4.304 4.470 -0.000 0.000 0.264 63 S C 0.403 174.981 174.600 -0.037 0.000 1.288 63 S CA 0.935 59.105 58.200 -0.051 0.000 1.378 63 S CB -2.342 60.827 63.200 -0.051 0.000 1.702 63 S HN 1.093 nan 8.310 nan 0.000 0.656 64 S N 2.013 117.686 115.700 -0.045 0.000 2.962 64 S HA 0.340 4.810 4.470 -0.000 0.000 0.320 64 S C 0.059 174.652 174.600 -0.012 0.000 1.186 64 S CA 0.364 58.540 58.200 -0.039 0.000 1.180 64 S CB 0.036 63.189 63.200 -0.077 0.000 1.491 64 S HN 0.541 nan 8.310 nan 0.000 0.556 65 D N 2.908 123.309 120.400 0.002 0.000 7.932 65 D HA -0.184 4.456 4.640 -0.000 0.000 0.126 65 D C 0.526 176.839 176.300 0.023 0.000 1.199 65 D CA 0.461 54.470 54.000 0.015 0.000 0.846 65 D CB -0.179 40.638 40.800 0.029 0.000 1.666 65 D HN 0.616 nan 8.370 nan 0.000 0.958 66 N N 3.317 122.025 118.700 0.013 0.000 2.635 66 N HA -0.129 4.610 4.740 -0.000 0.000 0.191 66 N C 0.883 176.411 175.510 0.030 0.000 1.155 66 N CA 0.506 53.567 53.050 0.018 0.000 0.927 66 N CB -0.156 38.334 38.487 0.005 0.000 0.976 66 N HN 0.616 nan 8.380 nan 0.000 0.448 67 N N 0.250 118.970 118.700 0.034 0.000 2.388 67 N HA -0.008 4.732 4.740 -0.000 0.000 0.176 67 N C -0.023 175.519 175.510 0.053 0.000 1.062 67 N CA 0.174 53.246 53.050 0.036 0.000 0.895 67 N CB 0.308 38.811 38.487 0.028 0.000 1.018 67 N HN 0.107 nan 8.380 nan 0.000 0.456 68 D N 0.784 121.228 120.400 0.073 0.000 2.340 68 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 68 D C 0.223 176.625 176.300 0.171 0.000 1.039 68 D CA 0.381 54.443 54.000 0.103 0.000 0.866 68 D CB 0.345 41.212 40.800 0.112 0.000 0.913 68 D HN 0.228 nan 8.370 nan 0.000 0.523 69 L N 1.101 122.422 121.223 0.164 0.000 2.325 69 L HA 0.287 4.627 4.340 -0.000 0.000 0.279 69 L C 0.976 177.889 176.870 0.072 0.000 1.054 69 L CA -0.674 54.324 54.840 0.263 0.000 0.804 69 L CB 1.357 43.541 42.059 0.208 0.000 1.200 69 L HN -0.102 nan 8.230 nan 0.000 0.436 70 T N -1.602 112.860 114.554 -0.152 0.000 2.849 70 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 70 T C 1.428 176.064 174.700 -0.107 0.000 1.004 70 T CA -0.645 61.322 62.100 -0.223 0.000 1.021 70 T CB 1.361 69.965 68.868 -0.440 0.000 1.013 70 T HN 0.501 nan 8.240 nan 0.000 0.527 71 I N 1.344 121.870 120.570 -0.074 0.000 2.147 71 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 71 I C 2.558 178.626 176.117 -0.083 0.000 1.059 71 I CA 2.242 63.501 61.300 -0.068 0.000 1.320 71 I CB -0.720 37.236 38.000 -0.072 0.000 1.021 71 I HN 0.987 nan 8.210 nan 0.000 0.415 72 G N -1.459 107.295 108.800 -0.077 0.000 2.403 72 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 72 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 72 G C 1.332 176.270 174.900 0.062 0.000 1.154 72 G CA 0.612 45.691 45.100 -0.035 0.000 0.784 72 G HN 0.480 nan 8.290 nan 0.000 0.538 73 H N -0.725 118.348 119.070 0.005 0.000 2.290 73 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 73 H C 2.569 177.878 175.328 -0.031 0.000 1.087 73 H CA 0.717 56.770 56.048 0.008 0.000 1.291 73 H CB 0.021 29.803 29.762 0.034 0.000 1.369 73 H HN 0.173 nan 8.280 nan 0.000 0.492 74 L N 0.578 121.871 121.223 0.115 0.000 1.971 74 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 74 L C 2.746 179.598 176.870 -0.030 0.000 1.072 74 L CA 2.058 56.913 54.840 0.025 0.000 0.758 74 L CB -1.326 40.734 42.059 0.002 0.000 0.889 74 L HN 0.380 nan 8.230 nan 0.000 0.433 75 G N -1.160 107.604 108.800 -0.060 0.000 2.469 75 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 75 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 75 G C 1.567 176.395 174.900 -0.121 0.000 1.136 75 G CA 0.934 45.970 45.100 -0.106 0.000 0.759 75 G HN 0.334 nan 8.290 nan 0.000 0.562 76 L N 0.706 121.869 121.223 -0.100 0.000 2.109 76 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 76 L C 3.058 179.853 176.870 -0.124 0.000 1.086 76 L CA 1.796 56.555 54.840 -0.135 0.000 0.760 76 L CB -0.933 41.082 42.059 -0.072 0.000 0.910 76 L HN 0.162 nan 8.230 nan 0.000 0.437 77 T N -0.621 113.884 114.554 -0.082 0.000 2.857 77 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 77 T C 2.014 176.662 174.700 -0.086 0.000 1.048 77 T CA 1.194 63.245 62.100 -0.083 0.000 1.139 77 T CB -0.115 68.715 68.868 -0.062 0.000 0.874 77 T HN 0.189 nan 8.240 nan 0.000 0.455 78 I N 0.873 121.392 120.570 -0.084 0.000 2.226 78 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 78 I C 2.474 178.533 176.117 -0.097 0.000 1.100 78 I CA 1.326 62.576 61.300 -0.082 0.000 1.374 78 I CB -0.324 37.629 38.000 -0.079 0.000 1.057 78 I HN 0.270 nan 8.210 nan 0.000 0.413 79 M N 0.045 119.567 119.600 -0.130 0.000 2.200 79 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 79 M C 2.600 178.818 176.300 -0.135 0.000 1.066 79 M CA 1.666 56.876 55.300 -0.151 0.000 1.127 79 M CB -0.513 31.945 32.600 -0.237 0.000 1.379 79 M HN 0.291 nan 8.290 nan 0.000 0.420 80 A N 1.089 123.828 122.820 -0.135 0.000 1.865 80 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 80 A C 2.126 179.666 177.584 -0.073 0.000 1.191 80 A CA 1.510 53.484 52.037 -0.105 0.000 0.623 80 A CB -1.051 17.889 19.000 -0.100 0.000 0.826 80 A HN 0.444 nan 8.150 nan 0.000 0.444 81 L N -0.767 120.415 121.223 -0.068 0.000 2.042 81 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 81 L C 2.817 179.659 176.870 -0.046 0.000 1.076 81 L CA 1.854 56.664 54.840 -0.051 0.000 0.749 81 L CB -1.050 40.976 42.059 -0.055 0.000 0.893 81 L HN 0.373 nan 8.230 nan 0.000 0.432 82 T N -0.668 113.854 114.554 -0.055 0.000 2.746 82 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 82 T C 2.003 176.679 174.700 -0.039 0.000 1.039 82 T CA 1.675 63.747 62.100 -0.047 0.000 1.142 82 T CB -0.270 68.565 68.868 -0.055 0.000 0.866 82 T HN 0.541 nan 8.240 nan 0.000 0.444 83 S N 0.578 116.250 115.700 -0.046 0.000 2.547 83 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 83 S C 1.741 176.326 174.600 -0.024 0.000 0.980 83 S CA 0.490 58.669 58.200 -0.035 0.000 0.941 83 S CB -0.172 63.003 63.200 -0.042 0.000 0.763 83 S HN 0.227 nan 8.310 nan 0.000 0.532 84 S N -0.152 115.535 115.700 -0.022 0.000 2.568 84 S HA 0.273 4.743 4.470 -0.000 0.000 0.232 84 S C 0.362 174.960 174.600 -0.003 0.000 0.975 84 S CA -0.130 58.066 58.200 -0.007 0.000 0.949 84 S CB -0.653 62.548 63.200 0.002 0.000 0.829 84 S HN 0.684 nan 8.310 nan 0.000 0.479 85 c N 2.674 121.267 118.600 -0.012 0.000 4.365 85 c HA -0.124 4.446 4.570 -0.000 0.000 0.299 85 c C 0.394 174.475 174.090 -0.014 0.000 1.409 85 c CA 0.196 56.518 56.329 -0.012 0.000 2.007 85 c CB -2.088 40.419 42.510 -0.005 0.000 1.264 85 c HN 0.433 nan 8.230 nan 0.000 0.777 86 R N 0.790 121.277 120.500 -0.021 0.000 2.460 86 R HA 0.375 4.715 4.340 -0.000 0.000 0.303 86 R C -0.181 176.096 176.300 -0.038 0.000 0.968 86 R CA -0.517 55.565 56.100 -0.030 0.000 0.889 86 R CB 0.986 31.266 30.300 -0.033 0.000 1.123 86 R HN 0.375 nan 8.270 nan 0.000 0.455 87 D N 3.850 124.225 120.400 -0.041 0.000 2.342 87 D HA 0.089 4.729 4.640 -0.000 0.000 0.260 87 D C -1.413 174.860 176.300 -0.046 0.000 1.278 87 D CA -1.739 52.237 54.000 -0.040 0.000 0.910 87 D CB 1.092 41.870 40.800 -0.038 0.000 1.079 87 D HN 0.163 nan 8.370 nan 0.000 0.496 88 P HA 0.023 nan 4.420 nan 0.000 0.220 88 P C 0.948 178.222 177.300 -0.044 0.000 1.148 88 P CA 0.966 64.037 63.100 -0.049 0.000 0.803 88 P CB 0.044 31.713 31.700 -0.050 0.000 0.782 89 G N 0.616 109.392 108.800 -0.040 0.000 2.672 89 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.324 89 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.324 89 G C 1.119 176.000 174.900 -0.031 0.000 1.286 89 G CA 0.887 45.967 45.100 -0.035 0.000 1.004 89 G HN 0.264 nan 8.290 nan 0.000 0.548 90 D N 0.488 120.871 120.400 -0.029 0.000 2.244 90 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 90 D C 2.426 178.712 176.300 -0.022 0.000 1.006 90 D CA 1.890 55.876 54.000 -0.023 0.000 0.888 90 D CB -0.241 40.546 40.800 -0.022 0.000 0.912 90 D HN 0.612 nan 8.370 nan 0.000 0.452 91 K N -0.581 119.803 120.400 -0.027 0.000 2.209 91 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 91 K C 2.106 178.689 176.600 -0.029 0.000 1.048 91 K CA 0.579 56.850 56.287 -0.026 0.000 0.940 91 K CB 0.188 32.669 32.500 -0.032 0.000 0.729 91 K HN 0.089 nan 8.250 nan 0.000 0.451 92 V N 1.183 121.077 119.914 -0.033 0.000 2.379 92 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 92 V C 2.278 178.355 176.094 -0.029 0.000 1.044 92 V CA 2.114 64.392 62.300 -0.036 0.000 1.036 92 V CB -0.286 31.514 31.823 -0.038 0.000 0.664 92 V HN 0.378 nan 8.190 nan 0.000 0.453 93 S N 0.254 115.941 115.700 -0.021 0.000 2.371 93 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 93 S C 1.980 176.574 174.600 -0.010 0.000 1.029 93 S CA 1.286 59.477 58.200 -0.015 0.000 0.978 93 S CB -0.594 62.599 63.200 -0.011 0.000 0.833 93 S HN 0.499 nan 8.310 nan 0.000 0.466 94 I N 1.191 121.755 120.570 -0.009 0.000 2.151 94 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 94 I C 2.522 178.637 176.117 -0.003 0.000 1.080 94 I CA 1.249 62.547 61.300 -0.003 0.000 1.339 94 I CB -0.395 37.603 38.000 -0.002 0.000 1.039 94 I HN 0.264 nan 8.210 nan 0.000 0.409 95 L N 0.595 121.809 121.223 -0.015 0.000 2.056 95 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 95 L C 2.508 179.365 176.870 -0.021 0.000 1.078 95 L CA 1.805 56.630 54.840 -0.024 0.000 0.749 95 L CB -0.721 41.311 42.059 -0.045 0.000 0.901 95 L HN 0.179 nan 8.230 nan 0.000 0.433 96 Q N 0.018 119.805 119.800 -0.022 0.000 2.061 96 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 96 Q C 2.265 178.269 176.000 0.006 0.000 0.984 96 Q CA 1.994 57.788 55.803 -0.016 0.000 0.846 96 Q CB -0.187 28.541 28.738 -0.017 0.000 0.902 96 Q HN 0.495 nan 8.270 nan 0.000 0.421 97 R N -0.368 120.139 120.500 0.011 0.000 2.092 97 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 97 R C 2.429 178.754 176.300 0.041 0.000 1.119 97 R CA 1.440 57.554 56.100 0.024 0.000 0.970 97 R CB -0.310 30.001 30.300 0.018 0.000 0.864 97 R HN 0.455 nan 8.270 nan 0.000 0.440 98 Q N 0.058 119.882 119.800 0.040 0.000 2.046 98 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 98 Q C 2.128 178.195 176.000 0.111 0.000 0.975 98 Q CA 1.266 57.110 55.803 0.068 0.000 0.836 98 Q CB 0.062 28.833 28.738 0.055 0.000 0.896 98 Q HN 0.170 nan 8.270 nan 0.000 0.428 99 M N 0.348 119.994 119.600 0.077 0.000 2.279 99 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 99 M C 1.492 177.884 176.300 0.152 0.000 1.062 99 M CA 1.419 56.785 55.300 0.111 0.000 1.099 99 M CB -0.711 31.884 32.600 -0.009 0.000 1.394 99 M HN 0.221 nan 8.290 nan 0.000 0.426 100 E N -0.117 120.142 120.200 0.099 0.000 2.333 100 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 100 E C 1.241 177.909 176.600 0.114 0.000 1.007 100 E CA 0.503 56.960 56.400 0.095 0.000 0.845 100 E CB -0.071 29.665 29.700 0.060 0.000 0.766 100 E HN 0.530 nan 8.360 nan 0.000 0.507 101 N N -0.544 118.233 118.700 0.129 0.000 2.205 101 N HA -0.010 4.730 4.740 -0.000 0.000 0.201 101 N C -0.582 175.009 175.510 0.136 0.000 1.128 101 N CA -0.125 52.989 53.050 0.107 0.000 0.867 101 N CB 0.345 38.878 38.487 0.076 0.000 0.996 101 N HN 0.122 nan 8.380 nan 0.000 0.503 102 W N 2.131 123.456 121.300 0.043 0.000 2.238 102 W HA 0.456 5.116 4.660 -0.000 0.000 0.321 102 W C -0.385 176.191 176.519 0.095 0.000 1.293 102 W CA -0.148 57.235 57.345 0.063 0.000 1.204 102 W CB 0.545 30.042 29.460 0.062 0.000 1.167 102 W HN -0.078 nan 8.180 nan 0.000 0.553 103 A N 7.315 129.508 122.820 -1.044 0.000 2.587 103 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 103 A C -2.771 173.955 177.584 -1.430 0.000 1.087 103 A CA -1.471 49.972 52.037 -0.989 0.000 0.692 103 A CB 1.515 20.276 19.000 -0.399 0.000 1.291 103 A HN 0.460 nan 8.150 nan 0.000 0.407 104 P HA 0.165 nan 4.420 nan 0.000 0.280 104 P C 0.903 178.066 177.300 -0.228 0.000 1.244 104 P CA 0.227 63.105 63.100 -0.371 0.000 0.784 104 P CB 1.547 33.329 31.700 0.135 0.000 0.913 105 S N 1.951 117.549 115.700 -0.170 0.000 2.407 105 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 105 S C 0.923 175.482 174.600 -0.068 0.000 1.036 105 S CA 1.182 59.315 58.200 -0.113 0.000 1.013 105 S CB -0.524 62.628 63.200 -0.080 0.000 0.820 105 S HN 0.718 nan 8.310 nan 0.000 0.476 106 S N 0.095 115.773 115.700 -0.035 0.000 2.567 106 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 106 S C -3.247 171.379 174.600 0.043 0.000 1.152 106 S CA -1.200 56.998 58.200 -0.004 0.000 0.835 106 S CB 1.277 64.474 63.200 -0.005 0.000 1.115 106 S HN 0.015 nan 8.310 nan 0.000 0.459 107 P HA 0.309 nan 4.420 nan 0.000 0.286 107 P C -0.621 176.725 177.300 0.076 0.000 1.577 107 P CA 0.481 63.620 63.100 0.065 0.000 0.805 107 P CB -1.140 30.582 31.700 0.038 0.000 1.706 108 N N -1.397 117.355 118.700 0.088 0.000 3.348 108 N HA 0.157 4.897 4.740 -0.000 0.000 0.160 108 N C -0.748 174.798 175.510 0.061 0.000 1.096 108 N CA -0.226 52.872 53.050 0.079 0.000 2.544 108 N CB 0.159 38.674 38.487 0.047 0.000 1.374 108 N HN 0.064 nan 8.380 nan 0.000 0.748 109 A N 1.116 123.977 122.820 0.068 0.000 2.286 109 A HA 0.360 4.680 4.320 -0.000 0.000 0.286 109 A C 0.494 178.059 177.584 -0.031 0.000 1.097 109 A CA -0.330 51.693 52.037 -0.025 0.000 0.821 109 A CB 0.380 19.305 19.000 -0.124 0.000 1.076 109 A HN 0.339 nan 8.150 nan 0.000 0.490 110 E N 1.224 121.383 120.200 -0.068 0.000 2.480 110 E HA 0.104 4.454 4.350 -0.000 0.000 0.258 110 E C 0.918 177.473 176.600 -0.076 0.000 0.984 110 E CA 0.464 56.837 56.400 -0.045 0.000 0.930 110 E CB 0.445 30.114 29.700 -0.052 0.000 0.936 110 E HN 0.669 nan 8.360 nan 0.000 0.466 111 A N 4.142 126.992 122.820 0.049 0.000 1.997 111 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 111 A C 2.190 179.832 177.584 0.096 0.000 1.172 111 A CA 2.262 54.402 52.037 0.172 0.000 0.645 111 A CB -0.814 18.281 19.000 0.158 0.000 0.813 111 A HN 0.825 nan 8.150 nan 0.000 0.454 112 S N -0.226 115.474 115.700 0.000 0.000 2.469 112 S HA 0.118 4.588 4.470 -0.000 0.000 0.238 112 S C 1.804 176.409 174.600 0.009 0.000 0.998 112 S CA 1.060 59.263 58.200 0.004 0.000 0.957 112 S CB -0.534 62.636 63.200 -0.049 0.000 0.764 112 S HN 0.956 nan 8.310 nan 0.000 0.514 113 A N 0.269 123.005 122.820 -0.139 0.000 2.209 113 A HA 0.296 4.616 4.320 -0.000 0.000 0.212 113 A C 1.230 178.741 177.584 -0.122 0.000 1.158 113 A CA 0.468 52.398 52.037 -0.178 0.000 0.742 113 A CB -0.754 18.052 19.000 -0.323 0.000 0.790 113 A HN 0.575 nan 8.150 nan 0.000 0.472 114 F N -2.816 117.284 119.950 0.251 0.000 2.727 114 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 114 F C 1.511 177.436 175.800 0.207 0.000 1.097 114 F CA -0.712 57.460 58.000 0.287 0.000 1.330 114 F CB -0.606 38.574 39.000 0.300 0.000 1.084 114 F HN 0.383 nan 8.300 nan 0.000 0.578 115 Y N 0.994 121.390 120.300 0.161 0.000 2.153 115 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 115 Y C 2.499 178.395 175.900 -0.007 0.000 1.127 115 Y CA 1.677 59.822 58.100 0.076 0.000 1.131 115 Y CB -0.734 37.748 38.460 0.036 0.000 0.995 115 Y HN 0.068 nan 8.280 nan 0.000 0.505 116 G N 0.240 109.083 108.800 0.071 0.000 2.459 116 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 116 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 116 G C -0.576 174.157 174.900 -0.278 0.000 1.183 116 G CA 1.061 46.111 45.100 -0.083 0.000 0.776 116 G HN 0.349 nan 8.290 nan 0.000 0.552 117 P HA -0.042 nan 4.420 nan 0.000 0.216 117 P C 2.268 179.106 177.300 -0.770 0.000 1.150 117 P CA 1.601 64.257 63.100 -0.740 0.000 0.837 117 P CB -0.032 31.040 31.700 -1.048 0.000 0.786 118 S N -0.752 114.610 115.700 -0.563 0.000 2.356 118 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 118 S C 1.756 176.096 174.600 -0.433 0.000 1.032 118 S CA 0.938 58.827 58.200 -0.519 0.000 1.005 118 S CB -1.113 61.957 63.200 -0.217 0.000 0.867 118 S HN 0.023 nan 8.310 nan 0.000 0.449 119 L N 1.806 122.778 121.223 -0.420 0.000 2.012 119 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 119 L C 2.562 179.265 176.870 -0.279 0.000 1.073 119 L CA 1.954 56.597 54.840 -0.329 0.000 0.748 119 L CB -1.513 40.352 42.059 -0.323 0.000 0.891 119 L HN 0.305 nan 8.230 nan 0.000 0.431 120 A N -0.668 121.967 122.820 -0.308 0.000 1.877 120 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 120 A C 2.306 179.723 177.584 -0.278 0.000 1.186 120 A CA 1.925 53.802 52.037 -0.267 0.000 0.620 120 A CB -0.727 18.102 19.000 -0.285 0.000 0.822 120 A HN 0.424 nan 8.150 nan 0.000 0.443 121 I N -0.734 119.605 120.570 -0.384 0.000 2.286 121 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 121 I C 2.414 178.375 176.117 -0.260 0.000 1.115 121 I CA 1.027 62.115 61.300 -0.353 0.000 1.392 121 I CB -0.275 37.410 38.000 -0.525 0.000 1.065 121 I HN 0.393 nan 8.210 nan 0.000 0.418 122 L N 1.309 122.383 121.223 -0.248 0.000 2.017 122 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 122 L C 2.578 179.363 176.870 -0.143 0.000 1.073 122 L CA 2.242 56.979 54.840 -0.171 0.000 0.745 122 L CB -0.905 41.073 42.059 -0.136 0.000 0.894 122 L HN 0.186 nan 8.230 nan 0.000 0.432 123 A N -0.714 122.014 122.820 -0.154 0.000 1.858 123 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 123 A C 2.147 179.664 177.584 -0.111 0.000 1.190 123 A CA 1.918 53.877 52.037 -0.129 0.000 0.617 123 A CB -0.959 17.962 19.000 -0.131 0.000 0.827 123 A HN 0.421 nan 8.150 nan 0.000 0.443 124 L N -0.366 120.784 121.223 -0.122 0.000 2.042 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 124 L C 2.838 179.652 176.870 -0.093 0.000 1.076 124 L CA 1.715 56.495 54.840 -0.101 0.000 0.749 124 L CB -1.509 40.485 42.059 -0.110 0.000 0.893 124 L HN 0.664 nan 8.230 nan 0.000 0.432 125 c N -0.652 117.881 118.600 -0.111 0.000 2.411 125 c HA -0.198 4.372 4.570 -0.000 0.000 0.279 125 c C 2.771 176.817 174.090 -0.073 0.000 1.288 125 c CA 0.841 57.111 56.329 -0.098 0.000 1.764 125 c CB -0.704 41.734 42.510 -0.121 0.000 1.974 125 c HN 0.578 nan 8.230 nan 0.000 0.498 126 Q N -0.271 119.486 119.800 -0.073 0.000 2.172 126 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 126 Q C 2.244 178.215 176.000 -0.048 0.000 0.964 126 Q CA 1.103 56.873 55.803 -0.056 0.000 0.855 126 Q CB 0.021 28.724 28.738 -0.059 0.000 0.918 126 Q HN 0.602 nan 8.270 nan 0.000 0.444 127 K N 0.154 120.522 120.400 -0.053 0.000 2.211 127 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 127 K C 0.399 176.977 176.600 -0.038 0.000 1.052 127 K CA 0.570 56.830 56.287 -0.045 0.000 0.973 127 K CB 0.270 32.741 32.500 -0.048 0.000 0.766 127 K HN 0.131 nan 8.250 nan 0.000 0.466 128 N N 0.354 119.029 118.700 -0.042 0.000 3.151 128 N HA -0.033 4.707 4.740 -0.000 0.000 0.219 128 N C 0.374 175.859 175.510 -0.041 0.000 1.434 128 N CA 0.055 53.084 53.050 -0.035 0.000 0.767 128 N CB 0.711 39.179 38.487 -0.030 0.000 1.564 128 N HN -0.099 nan 8.380 nan 0.000 0.612 129 S N 1.174 116.849 115.700 -0.041 0.000 2.370 129 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 129 S C 1.481 176.054 174.600 -0.046 0.000 1.033 129 S CA 1.261 59.432 58.200 -0.048 0.000 1.011 129 S CB -0.198 62.978 63.200 -0.040 0.000 0.852 129 S HN 0.718 nan 8.310 nan 0.000 0.457 130 E N 1.710 121.888 120.200 -0.036 0.000 2.072 130 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 130 E C 2.171 178.751 176.600 -0.034 0.000 0.985 130 E CA 0.895 57.273 56.400 -0.036 0.000 0.801 130 E CB -0.483 29.204 29.700 -0.022 0.000 0.750 130 E HN 0.669 nan 8.360 nan 0.000 0.452 131 A N -0.009 122.795 122.820 -0.027 0.000 2.019 131 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 131 A C 2.251 179.822 177.584 -0.023 0.000 1.164 131 A CA 1.813 53.838 52.037 -0.020 0.000 0.644 131 A CB -0.578 18.411 19.000 -0.018 0.000 0.805 131 A HN 0.289 nan 8.150 nan 0.000 0.449 132 T N -0.004 114.527 114.554 -0.038 0.000 3.014 132 T HA 0.072 4.422 4.350 -0.000 0.000 0.263 132 T C 1.728 176.409 174.700 -0.032 0.000 1.078 132 T CA 0.471 62.544 62.100 -0.045 0.000 1.135 132 T CB -0.253 68.569 68.868 -0.076 0.000 0.895 132 T HN 0.352 nan 8.240 nan 0.000 0.480 133 L N 1.201 122.397 121.223 -0.046 0.000 2.011 133 L HA -0.188 4.152 4.340 -0.000 0.000 0.225 133 L C -0.607 176.260 176.870 -0.005 0.000 1.084 133 L CA 2.305 57.105 54.840 -0.067 0.000 0.791 133 L CB -1.417 40.519 42.059 -0.205 0.000 0.898 133 L HN 0.214 nan 8.230 nan 0.000 0.440 134 P HA -0.203 nan 4.420 nan 0.000 0.215 134 P C 1.770 179.145 177.300 0.125 0.000 1.157 134 P CA 1.644 64.791 63.100 0.078 0.000 0.874 134 P CB 0.013 31.753 31.700 0.066 0.000 0.790 135 I N -0.876 119.754 120.570 0.101 0.000 2.226 135 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 135 I C 2.318 178.541 176.117 0.177 0.000 1.100 135 I CA 1.571 62.950 61.300 0.130 0.000 1.374 135 I CB -0.784 37.250 38.000 0.055 0.000 1.057 135 I HN -0.089 nan 8.210 nan 0.000 0.413 136 A N 0.135 123.039 122.820 0.139 0.000 1.968 136 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 136 A C 2.424 180.283 177.584 0.457 0.000 1.169 136 A CA 1.182 53.343 52.037 0.207 0.000 0.638 136 A CB -0.730 18.273 19.000 0.007 0.000 0.812 136 A HN 0.228 nan 8.150 nan 0.000 0.446 137 V N -0.129 120.036 119.914 0.418 0.000 2.307 137 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 137 V C 2.618 178.892 176.094 0.299 0.000 1.045 137 V CA 2.243 64.775 62.300 0.387 0.000 1.024 137 V CB -0.720 31.276 31.823 0.288 0.000 0.651 137 V HN 0.641 nan 8.190 nan 0.000 0.449 138 R N -0.784 119.883 120.500 0.278 0.000 2.080 138 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 138 R C 2.284 178.771 176.300 0.312 0.000 1.137 138 R CA 2.282 58.538 56.100 0.259 0.000 0.943 138 R CB -0.483 29.980 30.300 0.271 0.000 0.846 138 R HN 0.469 nan 8.270 nan 0.000 0.431 139 F N 1.054 121.133 119.950 0.216 0.000 2.095 139 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 139 F C 2.100 177.949 175.800 0.082 0.000 1.104 139 F CA 1.643 59.748 58.000 0.175 0.000 1.232 139 F CB -0.659 38.377 39.000 0.061 0.000 0.987 139 F HN 0.133 nan 8.300 nan 0.000 0.475 140 A N 0.270 123.174 122.820 0.140 0.000 1.865 140 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 140 A C 2.287 179.834 177.584 -0.061 0.000 1.191 140 A CA 2.132 54.190 52.037 0.035 0.000 0.623 140 A CB -0.825 18.379 19.000 0.340 0.000 0.826 140 A HN 0.477 nan 8.150 nan 0.000 0.444 141 K N -1.205 119.208 120.400 0.021 0.000 2.009 141 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 141 K C 2.201 178.763 176.600 -0.064 0.000 1.049 141 K CA 1.841 58.125 56.287 -0.005 0.000 0.929 141 K CB -0.562 31.960 32.500 0.038 0.000 0.714 141 K HN 0.449 nan 8.250 nan 0.000 0.440 142 T N 1.665 116.182 114.554 -0.063 0.000 2.699 142 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 142 T C 1.645 176.165 174.700 -0.300 0.000 1.036 142 T CA 1.151 63.194 62.100 -0.095 0.000 1.147 142 T CB -0.180 68.706 68.868 0.030 0.000 0.862 142 T HN 0.032 nan 8.240 nan 0.000 0.446 143 L N 0.398 121.304 121.223 -0.529 0.000 2.093 143 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 143 L C 2.067 178.757 176.870 -0.300 0.000 1.085 143 L CA 1.273 55.718 54.840 -0.659 0.000 0.755 143 L CB -0.861 40.709 42.059 -0.815 0.000 0.904 143 L HN 0.179 nan 8.230 nan 0.000 0.435 144 L N -0.376 120.732 121.223 -0.192 0.000 1.976 144 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 144 L C 2.554 179.387 176.870 -0.061 0.000 1.071 144 L CA 2.158 56.942 54.840 -0.094 0.000 0.746 144 L CB -1.203 40.822 42.059 -0.057 0.000 0.890 144 L HN 0.268 nan 8.230 nan 0.000 0.432 145 A N -0.924 121.865 122.820 -0.052 0.000 1.978 145 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 145 A C 1.321 178.910 177.584 0.008 0.000 1.170 145 A CA 0.962 52.989 52.037 -0.015 0.000 0.636 145 A CB -1.115 17.882 19.000 -0.004 0.000 0.810 145 A HN 0.601 nan 8.150 nan 0.000 0.448 146 N N -0.391 118.312 118.700 0.004 0.000 2.407 146 N HA 0.094 4.834 4.740 -0.000 0.000 0.250 146 N C 0.719 176.274 175.510 0.075 0.000 1.236 146 N CA 0.929 54.027 53.050 0.080 0.000 0.879 146 N CB 0.614 39.180 38.487 0.131 0.000 1.088 146 N HN 0.106 nan 8.380 nan 0.000 0.450 147 S N 0.197 115.952 115.700 0.092 0.000 2.524 147 S HA 0.067 4.537 4.470 -0.000 0.000 0.222 147 S C 0.403 175.059 174.600 0.093 0.000 1.040 147 S CA -0.415 57.830 58.200 0.075 0.000 0.915 147 S CB -0.009 63.223 63.200 0.054 0.000 0.831 147 S HN 0.681 nan 8.310 nan 0.000 0.492 148 S N 3.283 119.051 115.700 0.113 0.000 2.558 148 S HA 0.034 4.504 4.470 -0.000 0.000 0.297 148 S C -2.527 172.148 174.600 0.125 0.000 1.283 148 S CA -0.735 57.530 58.200 0.110 0.000 1.044 148 S CB -0.130 63.142 63.200 0.122 0.000 0.789 148 S HN 0.030 nan 8.310 nan 0.000 0.500 149 P HA 0.032 nan 4.420 nan 0.000 0.264 149 P C -0.520 176.879 177.300 0.166 0.000 1.179 149 P CA 0.033 63.206 63.100 0.122 0.000 0.763 149 P CB 0.141 31.889 31.700 0.080 0.000 0.806 150 F N 3.205 123.181 119.950 0.043 0.000 2.495 150 F HA 0.220 4.747 4.527 -0.000 0.000 0.365 150 F C 0.495 176.322 175.800 0.046 0.000 1.090 150 F CA -0.237 57.791 58.000 0.046 0.000 1.235 150 F CB 0.156 39.173 39.000 0.029 0.000 1.119 150 F HN 0.197 nan 8.300 nan 0.000 0.562 151 N N 5.210 123.434 118.700 -0.793 0.000 2.479 151 N HA 0.242 4.982 4.740 -0.000 0.000 0.261 151 N C 0.398 175.362 175.510 -0.911 0.000 0.979 151 N CA -0.620 52.062 53.050 -0.614 0.000 0.930 151 N CB 1.309 39.636 38.487 -0.266 0.000 1.172 151 N HN 0.395 nan 8.380 nan 0.000 0.499 152 V N 2.588 122.108 119.914 -0.657 0.000 2.250 152 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 152 V C 1.453 177.437 176.094 -0.182 0.000 1.065 152 V CA 2.118 64.214 62.300 -0.340 0.000 1.039 152 V CB -0.530 31.251 31.823 -0.070 0.000 0.647 152 V HN 0.662 nan 8.190 nan 0.000 0.446 153 D N -0.055 120.272 120.400 -0.122 0.000 2.103 153 D HA -0.168 4.472 4.640 -0.000 0.000 0.190 153 D C 2.310 178.713 176.300 0.171 0.000 0.997 153 D CA 2.169 56.179 54.000 0.018 0.000 0.833 153 D CB -0.703 40.035 40.800 -0.103 0.000 0.961 153 D HN 0.433 nan 8.370 nan 0.000 0.447 154 T N -0.013 114.618 114.554 0.128 0.000 2.720 154 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 154 T C 1.915 176.696 174.700 0.135 0.000 1.037 154 T CA 1.567 63.817 62.100 0.250 0.000 1.144 154 T CB -0.692 68.294 68.868 0.196 0.000 0.864 154 T HN 0.302 nan 8.240 nan 0.000 0.444 155 G N 0.859 109.653 108.800 -0.010 0.000 2.422 155 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 155 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 155 G C 1.778 176.754 174.900 0.127 0.000 1.146 155 G CA 0.968 46.153 45.100 0.141 0.000 0.769 155 G HN 0.588 nan 8.290 nan 0.000 0.547 156 A N 0.219 123.087 122.820 0.080 0.000 1.855 156 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 156 A C 2.324 179.927 177.584 0.030 0.000 1.191 156 A CA 2.156 54.216 52.037 0.039 0.000 0.613 156 A CB -0.394 18.619 19.000 0.022 0.000 0.829 156 A HN 0.331 nan 8.150 nan 0.000 0.442 157 M N 0.221 119.854 119.600 0.055 0.000 2.159 157 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 157 M C 2.149 178.440 176.300 -0.014 0.000 1.063 157 M CA 1.459 56.741 55.300 -0.031 0.000 1.110 157 M CB -0.714 31.750 32.600 -0.227 0.000 1.374 157 M HN 0.415 nan 8.290 nan 0.000 0.411 158 A N -1.195 121.670 122.820 0.075 0.000 1.902 158 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 158 A C 2.286 179.918 177.584 0.079 0.000 1.181 158 A CA 2.401 54.530 52.037 0.153 0.000 0.623 158 A CB -1.558 17.564 19.000 0.204 0.000 0.818 158 A HN 0.640 nan 8.150 nan 0.000 0.443 159 T N -1.349 113.230 114.554 0.042 0.000 2.821 159 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 159 T C 1.857 176.538 174.700 -0.031 0.000 1.046 159 T CA 1.401 63.500 62.100 -0.002 0.000 1.139 159 T CB -0.534 68.324 68.868 -0.017 0.000 0.871 159 T HN 0.306 nan 8.240 nan 0.000 0.454 160 L N 0.941 122.146 121.223 -0.030 0.000 2.017 160 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 160 L C 3.396 180.234 176.870 -0.055 0.000 1.073 160 L CA 1.433 56.252 54.840 -0.035 0.000 0.745 160 L CB -0.882 41.166 42.059 -0.018 0.000 0.894 160 L HN 0.427 nan 8.230 nan 0.000 0.432 161 A N -0.222 122.553 122.820 -0.076 0.000 1.858 161 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 161 A C 2.091 179.582 177.584 -0.156 0.000 1.190 161 A CA 1.392 53.348 52.037 -0.135 0.000 0.617 161 A CB -0.639 18.236 19.000 -0.208 0.000 0.827 161 A HN 0.260 nan 8.150 nan 0.000 0.443 162 L N -0.022 121.128 121.223 -0.121 0.000 2.275 162 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 162 L C 2.522 179.291 176.870 -0.167 0.000 1.119 162 L CA 2.084 56.796 54.840 -0.213 0.000 0.790 162 L CB -1.391 40.617 42.059 -0.084 0.000 0.919 162 L HN 0.377 nan 8.230 nan 0.000 0.443 163 T N -2.193 112.308 114.554 -0.088 0.000 2.851 163 T HA -0.184 4.166 4.350 -0.000 0.000 0.262 163 T C 2.061 176.769 174.700 0.014 0.000 1.043 163 T CA 1.274 63.355 62.100 -0.032 0.000 1.140 163 T CB -0.480 68.363 68.868 -0.042 0.000 0.872 163 T HN 0.492 nan 8.240 nan 0.000 0.446 164 c N 2.083 120.659 118.600 -0.040 0.000 2.393 164 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 164 c C 2.651 176.714 174.090 -0.046 0.000 1.215 164 c CA 0.917 57.224 56.329 -0.037 0.000 1.743 164 c CB -1.191 41.279 42.510 -0.068 0.000 2.044 164 c HN 0.395 nan 8.230 nan 0.000 0.464 165 M N -0.482 119.034 119.600 -0.141 0.000 2.108 165 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 165 M C 2.068 178.359 176.300 -0.015 0.000 1.066 165 M CA 1.763 56.949 55.300 -0.191 0.000 1.107 165 M CB -1.951 30.307 32.600 -0.570 0.000 1.356 165 M HN 0.690 nan 8.290 nan 0.000 0.406 166 Y N 1.860 122.096 120.300 -0.107 0.000 2.241 166 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 166 Y C 1.724 177.679 175.900 0.091 0.000 1.166 166 Y CA 1.651 59.817 58.100 0.111 0.000 1.203 166 Y CB -0.219 38.291 38.460 0.082 0.000 0.977 166 Y HN 0.334 nan 8.280 nan 0.000 0.529 167 N N -0.526 118.268 118.700 0.157 0.000 2.280 167 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 167 N C 0.302 175.822 175.510 0.016 0.000 1.109 167 N CA 0.475 53.566 53.050 0.069 0.000 0.855 167 N CB 0.281 38.834 38.487 0.111 0.000 0.974 167 N HN 0.203 nan 8.380 nan 0.000 0.482 168 K N 0.917 121.325 120.400 0.013 0.000 2.758 168 K HA 0.257 4.577 4.320 -0.000 0.000 0.208 168 K C -0.091 176.512 176.600 0.005 0.000 1.091 168 K CA -0.447 55.841 56.287 0.001 0.000 1.059 168 K CB 0.796 33.290 32.500 -0.010 0.000 0.801 168 K HN -0.008 nan 8.250 nan 0.000 0.470 169 I N 3.329 123.906 120.570 0.012 0.000 2.662 169 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 169 I C -1.968 174.159 176.117 0.017 0.000 1.161 169 I CA -2.028 59.291 61.300 0.032 0.000 1.415 169 I CB -0.491 37.530 38.000 0.035 0.000 1.385 169 I HN -0.166 nan 8.210 nan 0.000 0.552 170 P HA 0.024 nan 4.420 nan 0.000 0.264 170 P C -0.171 177.145 177.300 0.027 0.000 1.193 170 P CA -0.219 62.890 63.100 0.016 0.000 0.763 170 P CB 0.419 32.127 31.700 0.014 0.000 0.810 171 V N 3.660 123.583 119.914 0.016 0.000 2.617 171 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 171 V C 1.640 177.747 176.094 0.022 0.000 1.040 171 V CA 2.022 64.331 62.300 0.015 0.000 1.149 171 V CB -0.277 31.551 31.823 0.008 0.000 0.914 171 V HN 1.049 nan 8.190 nan 0.000 0.487 172 G N 4.081 112.895 108.800 0.023 0.000 2.175 172 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 172 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 172 G C 0.654 175.577 174.900 0.039 0.000 0.982 172 G CA 0.460 45.575 45.100 0.024 0.000 0.641 172 G HN 1.315 nan 8.290 nan 0.000 0.527 173 S N 0.304 116.044 115.700 0.066 0.000 2.575 173 S HA 0.293 4.763 4.470 -0.000 0.000 0.237 173 S C 0.925 175.584 174.600 0.098 0.000 0.975 173 S CA 0.457 58.727 58.200 0.116 0.000 0.960 173 S CB 0.181 63.504 63.200 0.205 0.000 0.822 173 S HN 0.432 nan 8.310 nan 0.000 0.472 174 E N 2.641 122.866 120.200 0.041 0.000 2.625 174 E HA -0.159 4.191 4.350 -0.000 0.000 0.213 174 E C 0.070 176.633 176.600 -0.062 0.000 1.386 174 E CA 0.446 56.848 56.400 0.003 0.000 1.145 174 E CB -1.127 28.569 29.700 -0.007 0.000 1.140 174 E HN 0.948 nan 8.360 nan 0.000 0.501 175 E N -0.078 120.041 120.200 -0.134 0.000 2.325 175 E HA 0.323 4.673 4.350 -0.000 0.000 0.295 175 E C 0.747 177.130 176.600 -0.361 0.000 1.461 175 E CA -0.129 56.118 56.400 -0.253 0.000 1.698 175 E CB -0.200 29.312 29.700 -0.313 0.000 1.496 175 E HN 0.182 nan 8.360 nan 0.000 0.474 176 G N 1.016 109.688 108.800 -0.213 0.000 2.258 176 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.274 176 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.274 176 G C 0.198 174.957 174.900 -0.235 0.000 1.021 176 G CA 0.713 45.699 45.100 -0.190 0.000 0.798 176 G HN 0.502 nan 8.290 nan 0.000 0.507 177 Y N -0.493 119.677 120.300 -0.215 0.000 2.263 177 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 177 Y C 2.822 178.409 175.900 -0.522 0.000 1.130 177 Y CA 1.603 59.438 58.100 -0.441 0.000 1.179 177 Y CB -0.320 37.954 38.460 -0.309 0.000 0.998 177 Y HN 0.385 nan 8.280 nan 0.000 0.532 178 R N -0.136 120.341 120.500 -0.037 0.000 2.096 178 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 178 R C 2.148 178.511 176.300 0.105 0.000 1.127 178 R CA 1.627 57.746 56.100 0.032 0.000 0.968 178 R CB -0.167 30.091 30.300 -0.070 0.000 0.861 178 R HN 0.255 nan 8.270 nan 0.000 0.440 179 S N 1.370 117.074 115.700 0.008 0.000 2.356 179 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 179 S C 1.875 176.491 174.600 0.027 0.000 1.032 179 S CA 1.105 59.322 58.200 0.028 0.000 1.005 179 S CB -0.377 62.807 63.200 -0.026 0.000 0.867 179 S HN 0.342 nan 8.310 nan 0.000 0.449 180 L N 0.334 121.511 121.223 -0.076 0.000 1.989 180 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 180 L C 2.185 179.103 176.870 0.080 0.000 1.071 180 L CA 1.936 56.730 54.840 -0.076 0.000 0.749 180 L CB -0.448 41.478 42.059 -0.222 0.000 0.890 180 L HN 0.247 nan 8.230 nan 0.000 0.431 181 F N 0.104 120.157 119.950 0.170 0.000 2.134 181 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 181 F C 2.601 178.477 175.800 0.128 0.000 1.097 181 F CA 0.913 59.018 58.000 0.176 0.000 1.264 181 F CB -1.770 37.400 39.000 0.283 0.000 1.001 181 F HN 0.092 nan 8.300 nan 0.000 0.479 182 G N -0.881 108.152 108.800 0.388 0.000 2.440 182 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 182 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 182 G C 1.575 176.523 174.900 0.082 0.000 1.154 182 G CA 1.096 46.305 45.100 0.182 0.000 0.767 182 G HN 0.307 nan 8.290 nan 0.000 0.552 183 Q N 0.362 120.219 119.800 0.095 0.000 1.993 183 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 183 Q C 2.715 178.734 176.000 0.031 0.000 0.984 183 Q CA 1.862 57.693 55.803 0.046 0.000 0.837 183 Q CB -0.836 27.923 28.738 0.035 0.000 0.902 183 Q HN 0.244 nan 8.270 nan 0.000 0.423 184 V N 0.654 120.602 119.914 0.057 0.000 2.380 184 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 184 V C 2.370 178.473 176.094 0.015 0.000 1.063 184 V CA 1.844 64.164 62.300 0.033 0.000 1.055 184 V CB -0.622 31.239 31.823 0.063 0.000 0.657 184 V HN 0.358 nan 8.190 nan 0.000 0.455 185 L N -0.699 120.536 121.223 0.020 0.000 2.093 185 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 185 L C 2.694 179.536 176.870 -0.046 0.000 1.085 185 L CA 1.326 56.148 54.840 -0.029 0.000 0.755 185 L CB -0.578 41.424 42.059 -0.096 0.000 0.904 185 L HN 0.202 nan 8.230 nan 0.000 0.435 186 K N 0.356 120.732 120.400 -0.039 0.000 2.026 186 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 186 K C 1.673 178.241 176.600 -0.053 0.000 1.048 186 K CA 1.684 57.946 56.287 -0.042 0.000 0.929 186 K CB -0.338 32.147 32.500 -0.025 0.000 0.713 186 K HN 0.245 nan 8.250 nan 0.000 0.439 187 D N 0.594 120.964 120.400 -0.049 0.000 2.104 187 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 187 D C 2.003 178.232 176.300 -0.119 0.000 0.994 187 D CA 1.090 55.045 54.000 -0.076 0.000 0.830 187 D CB -0.221 40.543 40.800 -0.059 0.000 0.959 187 D HN 0.241 nan 8.370 nan 0.000 0.452 188 I N 0.570 121.094 120.570 -0.076 0.000 2.226 188 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 188 I C 2.246 178.303 176.117 -0.101 0.000 1.100 188 I CA 0.708 61.971 61.300 -0.062 0.000 1.374 188 I CB -0.354 37.676 38.000 0.050 0.000 1.057 188 I HN -0.048 nan 8.210 nan 0.000 0.413 189 V N -0.330 119.535 119.914 -0.081 0.000 2.490 189 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 189 V C 2.404 178.429 176.094 -0.114 0.000 1.061 189 V CA 1.496 63.745 62.300 -0.085 0.000 1.064 189 V CB -0.834 30.949 31.823 -0.067 0.000 0.670 189 V HN 0.350 nan 8.190 nan 0.000 0.461 190 E N 1.209 121.330 120.200 -0.131 0.000 2.051 190 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 190 E C 2.253 178.722 176.600 -0.218 0.000 0.991 190 E CA 1.499 57.815 56.400 -0.139 0.000 0.799 190 E CB -0.245 29.381 29.700 -0.123 0.000 0.748 190 E HN 0.663 nan 8.360 nan 0.000 0.449 191 K N 0.138 120.304 120.400 -0.391 0.000 2.155 191 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 191 K C 2.318 178.595 176.600 -0.538 0.000 1.052 191 K CA 0.675 56.530 56.287 -0.719 0.000 0.948 191 K CB -0.041 31.500 32.500 -1.598 0.000 0.728 191 K HN 0.096 nan 8.250 nan 0.000 0.448 192 I N 0.687 121.100 120.570 -0.262 0.000 2.252 192 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 192 I C 1.589 177.686 176.117 -0.034 0.000 1.102 192 I CA 0.330 61.649 61.300 0.031 0.000 1.385 192 I CB -0.152 37.869 38.000 0.036 0.000 1.064 192 I HN 0.036 nan 8.210 nan 0.000 0.414 193 S N 0.870 116.520 115.700 -0.083 0.000 2.589 193 S HA 0.116 4.586 4.470 -0.000 0.000 0.265 193 S C 0.975 175.550 174.600 -0.043 0.000 1.342 193 S CA 0.140 58.309 58.200 -0.051 0.000 1.005 193 S CB 0.347 63.524 63.200 -0.038 0.000 0.909 193 S HN 0.450 nan 8.310 nan 0.000 0.555 194 M N 0.277 119.871 119.600 -0.010 0.000 2.872 194 M HA -0.144 4.336 4.480 -0.000 0.000 0.200 194 M C -0.618 175.690 176.300 0.014 0.000 0.582 194 M CA 1.341 56.638 55.300 -0.007 0.000 0.706 194 M CB -1.677 30.902 32.600 -0.035 0.000 2.560 194 M HN 0.527 nan 8.290 nan 0.000 0.476 195 K N 0.573 120.993 120.400 0.033 0.000 2.585 195 K HA 0.530 4.849 4.320 -0.000 0.000 0.210 195 K C -0.206 176.423 176.600 0.048 0.000 1.294 195 K CA 0.035 56.362 56.287 0.067 0.000 1.025 195 K CB 0.706 33.289 32.500 0.138 0.000 1.076 195 K HN 0.618 nan 8.250 nan 0.000 0.613 196 I N 2.905 123.497 120.570 0.037 0.000 2.301 196 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 196 I C 0.374 176.524 176.117 0.054 0.000 1.046 196 I CA -0.441 60.889 61.300 0.049 0.000 1.282 196 I CB 0.698 38.740 38.000 0.070 0.000 1.409 196 I HN -0.295 nan 8.210 nan 0.000 0.484 197 K N 4.016 124.447 120.400 0.051 0.000 2.143 197 K HA 0.058 4.377 4.320 -0.000 0.000 0.239 197 K C 0.510 177.141 176.600 0.051 0.000 1.048 197 K CA 0.145 56.458 56.287 0.043 0.000 0.867 197 K CB 0.348 32.869 32.500 0.035 0.000 1.088 197 K HN 0.413 nan 8.250 nan 0.000 0.510 198 D N -0.234 120.190 120.400 0.040 0.000 2.249 198 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 198 D C 0.982 177.305 176.300 0.039 0.000 0.962 198 D CA 0.620 54.643 54.000 0.039 0.000 0.860 198 D CB -0.030 40.786 40.800 0.028 0.000 0.955 198 D HN 0.517 nan 8.370 nan 0.000 0.505 199 N N 0.196 118.917 118.700 0.036 0.000 2.550 199 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 199 N C 1.428 176.965 175.510 0.045 0.000 1.110 199 N CA 1.286 54.356 53.050 0.033 0.000 0.912 199 N CB 0.245 38.748 38.487 0.026 0.000 0.968 199 N HN 0.267 nan 8.380 nan 0.000 0.448 200 G N -0.014 108.825 108.800 0.065 0.000 2.253 200 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.209 200 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.209 200 G C -0.025 174.942 174.900 0.112 0.000 0.997 200 G CA -0.031 45.129 45.100 0.099 0.000 0.640 200 G HN 0.327 nan 8.290 nan 0.000 0.496 201 I N 1.929 122.541 120.570 0.070 0.000 2.754 201 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 201 I C 0.539 176.684 176.117 0.047 0.000 1.166 201 I CA 0.154 61.483 61.300 0.049 0.000 1.417 201 I CB 0.772 38.782 38.000 0.017 0.000 1.382 201 I HN 0.056 nan 8.210 nan 0.000 0.588 202 I N 5.398 125.985 120.570 0.029 0.000 2.420 202 I HA 0.366 4.536 4.170 -0.000 0.000 0.282 202 I C 0.841 176.966 176.117 0.013 0.000 1.019 202 I CA -0.150 61.157 61.300 0.012 0.000 1.130 202 I CB 1.094 39.073 38.000 -0.034 0.000 1.262 202 I HN 0.930 nan 8.210 nan 0.000 0.454 203 G N 5.835 114.651 108.800 0.027 0.000 4.886 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.305 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.305 203 G C -0.261 174.649 174.900 0.017 0.000 1.483 203 G CA 0.596 45.712 45.100 0.028 0.000 1.029 203 G HN 0.809 nan 8.290 nan 0.000 0.746 204 D N -0.266 120.138 120.400 0.006 0.000 2.677 204 D HA 0.489 5.128 4.640 -0.000 0.000 0.298 204 D C 1.760 178.013 176.300 -0.078 0.000 1.250 204 D CA -0.103 53.888 54.000 -0.015 0.000 0.888 204 D CB -0.090 40.726 40.800 0.026 0.000 1.397 204 D HN 1.102 nan 8.370 nan 0.000 0.461 205 I N -1.828 118.609 120.570 -0.223 0.000 2.423 205 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 205 I C 0.917 176.756 176.117 -0.463 0.000 1.151 205 I CA 1.018 62.073 61.300 -0.409 0.000 1.421 205 I CB -0.751 36.826 38.000 -0.706 0.000 1.079 205 I HN 0.179 nan 8.210 nan 0.000 0.431 206 Y N 1.700 122.009 120.300 0.014 0.000 2.466 206 Y HA 0.110 4.660 4.550 -0.000 0.000 0.272 206 Y C 2.236 178.162 175.900 0.044 0.000 1.169 206 Y CA 0.334 58.456 58.100 0.036 0.000 1.285 206 Y CB -0.220 38.224 38.460 -0.028 0.000 1.078 206 Y HN 0.335 nan 8.280 nan 0.000 0.523 207 S N -3.830 111.926 115.700 0.094 0.000 2.666 207 S HA 0.071 4.541 4.470 -0.000 0.000 0.239 207 S C 1.329 175.946 174.600 0.028 0.000 1.031 207 S CA -0.009 58.227 58.200 0.060 0.000 1.015 207 S CB -0.286 62.932 63.200 0.029 0.000 0.981 207 S HN 0.140 nan 8.310 nan 0.000 0.547 208 T N 2.193 116.764 114.554 0.028 0.000 2.857 208 T HA 0.080 4.430 4.350 -0.000 0.000 0.266 208 T C 2.002 176.705 174.700 0.005 0.000 1.048 208 T CA 1.589 63.697 62.100 0.013 0.000 1.139 208 T CB -0.866 68.021 68.868 0.031 0.000 0.874 208 T HN 0.614 nan 8.240 nan 0.000 0.455 209 G N 1.870 110.686 108.800 0.027 0.000 2.514 209 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 209 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 209 G C 1.441 176.304 174.900 -0.062 0.000 1.198 209 G CA 0.650 45.746 45.100 -0.007 0.000 0.780 209 G HN 0.448 nan 8.290 nan 0.000 0.565 210 L N 0.678 121.867 121.223 -0.056 0.000 2.083 210 L HA -0.050 4.289 4.340 -0.000 0.000 0.209 210 L C 3.426 180.237 176.870 -0.098 0.000 1.083 210 L CA 0.939 55.723 54.840 -0.094 0.000 0.752 210 L CB -0.544 41.505 42.059 -0.016 0.000 0.899 210 L HN 0.338 nan 8.230 nan 0.000 0.433 211 A N 0.080 122.850 122.820 -0.085 0.000 1.902 211 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 211 A C 2.328 179.756 177.584 -0.260 0.000 1.181 211 A CA 1.668 53.620 52.037 -0.143 0.000 0.623 211 A CB -0.456 18.468 19.000 -0.128 0.000 0.818 211 A HN 0.318 nan 8.150 nan 0.000 0.443 212 M N -0.875 118.602 119.600 -0.205 0.000 2.108 212 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 212 M C 2.479 178.682 176.300 -0.162 0.000 1.066 212 M CA 1.773 56.950 55.300 -0.205 0.000 1.107 212 M CB -0.476 32.150 32.600 0.043 0.000 1.356 212 M HN 0.509 nan 8.290 nan 0.000 0.406 213 Q N -0.092 119.630 119.800 -0.130 0.000 2.020 213 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 213 Q C 2.305 178.234 176.000 -0.118 0.000 0.982 213 Q CA 1.764 57.497 55.803 -0.117 0.000 0.838 213 Q CB -0.344 28.282 28.738 -0.187 0.000 0.899 213 Q HN 0.602 nan 8.270 nan 0.000 0.423 214 A N 1.079 123.812 122.820 -0.146 0.000 1.883 214 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 214 A C 2.110 179.600 177.584 -0.156 0.000 1.186 214 A CA 1.246 53.208 52.037 -0.125 0.000 0.624 214 A CB -0.815 18.124 19.000 -0.101 0.000 0.822 214 A HN 0.298 nan 8.150 nan 0.000 0.444 215 L N -0.272 120.772 121.223 -0.298 0.000 2.083 215 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 215 L C 2.700 179.518 176.870 -0.086 0.000 1.083 215 L CA 1.498 56.115 54.840 -0.372 0.000 0.752 215 L CB -0.395 41.008 42.059 -1.093 0.000 0.899 215 L HN 0.339 nan 8.230 nan 0.000 0.433 216 S N -1.122 114.579 115.700 0.001 0.000 2.447 216 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 216 S C 1.722 176.370 174.600 0.080 0.000 1.006 216 S CA 0.717 59.022 58.200 0.174 0.000 0.957 216 S CB 0.224 63.522 63.200 0.164 0.000 0.773 216 S HN 0.195 nan 8.310 nan 0.000 0.507 217 V N 1.365 121.288 119.914 0.015 0.000 3.635 217 V HA 0.066 4.186 4.120 -0.000 0.000 0.266 217 V C 0.473 176.555 176.094 -0.021 0.000 1.316 217 V CA 0.473 62.775 62.300 0.003 0.000 1.060 217 V CB -0.007 31.810 31.823 -0.010 0.000 0.820 217 V HN 0.416 nan 8.190 nan 0.000 0.447 218 T N 2.086 116.613 114.554 -0.045 0.000 2.928 218 T HA 0.064 4.414 4.350 -0.000 0.000 0.305 218 T C -0.941 173.703 174.700 -0.092 0.000 1.035 218 T CA -0.600 61.447 62.100 -0.088 0.000 1.145 218 T CB 0.631 69.447 68.868 -0.087 0.000 0.963 218 T HN 0.245 nan 8.240 nan 0.000 0.545 219 P HA -0.123 nan 4.420 nan 0.000 0.215 219 P C 0.324 177.581 177.300 -0.072 0.000 1.157 219 P CA 1.247 64.256 63.100 -0.152 0.000 0.868 219 P CB 0.319 31.749 31.700 -0.451 0.000 0.788 220 E N 0.723 120.866 120.200 -0.096 0.000 2.165 220 E HA 0.312 4.662 4.350 -0.000 0.000 0.266 220 E C -2.318 174.268 176.600 -0.024 0.000 0.889 220 E CA -2.906 53.472 56.400 -0.035 0.000 0.756 220 E CB 1.923 31.607 29.700 -0.026 0.000 1.131 220 E HN 0.022 nan 8.360 nan 0.000 0.411 221 P HA 0.029 nan 4.420 nan 0.000 0.274 221 P C -0.558 176.749 177.300 0.012 0.000 1.256 221 P CA -0.399 62.716 63.100 0.024 0.000 0.795 221 P CB 0.878 32.614 31.700 0.059 0.000 1.038 222 S N -0.231 115.479 115.700 0.016 0.000 2.632 222 S HA 0.183 4.653 4.470 -0.000 0.000 0.271 222 S C 1.203 175.813 174.600 0.016 0.000 1.260 222 S CA -0.710 57.491 58.200 0.002 0.000 1.010 222 S CB 1.203 64.396 63.200 -0.012 0.000 0.965 222 S HN 0.424 nan 8.310 nan 0.000 0.534 223 K N 1.263 121.666 120.400 0.005 0.000 2.020 223 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 223 K C 0.659 177.270 176.600 0.019 0.000 1.050 223 K CA 1.427 57.720 56.287 0.009 0.000 0.929 223 K CB -0.556 31.945 32.500 0.001 0.000 0.714 223 K HN 0.779 nan 8.250 nan 0.000 0.443 224 K N 2.246 122.657 120.400 0.018 0.000 2.416 224 K HA -0.029 4.291 4.320 -0.000 0.000 0.283 224 K C -0.375 176.259 176.600 0.057 0.000 1.037 224 K CA 0.138 56.444 56.287 0.031 0.000 0.995 224 K CB 0.452 32.966 32.500 0.024 0.000 0.938 224 K HN 0.098 nan 8.250 nan 0.000 0.475 225 E N 3.741 123.982 120.200 0.069 0.000 2.222 225 E HA 0.098 4.448 4.350 -0.000 0.000 0.272 225 E C -1.333 175.371 176.600 0.174 0.000 0.982 225 E CA -0.869 55.596 56.400 0.108 0.000 0.842 225 E CB 0.714 30.458 29.700 0.073 0.000 1.144 225 E HN 0.524 nan 8.360 nan 0.000 0.397 226 W N 4.529 125.825 121.300 -0.006 0.000 2.322 226 W HA 0.204 4.864 4.660 -0.000 0.000 0.307 226 W C -0.421 176.096 176.519 -0.004 0.000 1.220 226 W CA -0.770 56.573 57.345 -0.004 0.000 1.210 226 W CB 0.456 29.914 29.460 -0.003 0.000 1.223 226 W HN 0.305 nan 8.180 nan 0.000 0.511 227 N N 6.130 124.657 118.700 -0.287 0.000 2.558 227 N HA 0.011 4.751 4.740 -0.000 0.000 0.233 227 N C 0.926 175.916 175.510 -0.866 0.000 1.038 227 N CA -0.165 52.623 53.050 -0.436 0.000 0.934 227 N CB 0.416 38.801 38.487 -0.171 0.000 1.175 227 N HN 0.676 nan 8.380 nan 0.000 0.512 228 c N 4.224 122.050 118.600 -1.290 0.000 2.432 228 c HA -0.038 4.532 4.570 -0.000 0.000 0.277 228 c C 2.472 176.282 174.090 -0.466 0.000 1.249 228 c CA 1.018 56.569 56.329 -1.296 0.000 1.725 228 c CB -0.682 41.062 42.510 -1.277 0.000 2.028 228 c HN 0.845 nan 8.230 nan 0.000 0.477 229 K N 0.590 120.793 120.400 -0.329 0.000 2.103 229 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 229 K C 2.176 178.711 176.600 -0.108 0.000 1.048 229 K CA 1.977 58.163 56.287 -0.168 0.000 0.930 229 K CB -0.287 32.132 32.500 -0.135 0.000 0.716 229 K HN 0.548 nan 8.250 nan 0.000 0.444 230 K N 0.099 120.427 120.400 -0.119 0.000 2.009 230 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 230 K C 1.893 178.496 176.600 0.004 0.000 1.049 230 K CA 2.314 58.572 56.287 -0.048 0.000 0.929 230 K CB -0.345 32.132 32.500 -0.039 0.000 0.714 230 K HN 0.081 nan 8.250 nan 0.000 0.440 231 T N -0.440 114.140 114.554 0.044 0.000 2.746 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 231 T C 1.873 176.627 174.700 0.090 0.000 1.039 231 T CA 1.879 64.061 62.100 0.137 0.000 1.142 231 T CB -0.559 68.520 68.868 0.351 0.000 0.866 231 T HN 0.583 nan 8.240 nan 0.000 0.444 232 T N 0.940 115.525 114.554 0.051 0.000 2.904 232 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 232 T C 1.571 176.277 174.700 0.009 0.000 1.059 232 T CA 1.292 63.409 62.100 0.029 0.000 1.137 232 T CB -0.404 68.469 68.868 0.009 0.000 0.879 232 T HN 0.151 nan 8.240 nan 0.000 0.467 233 D N 0.754 121.154 120.400 0.000 0.000 2.097 233 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 233 D C 1.961 178.270 176.300 0.016 0.000 0.984 233 D CA 1.003 55.003 54.000 0.000 0.000 0.826 233 D CB -0.452 40.343 40.800 -0.008 0.000 0.973 233 D HN 0.327 nan 8.370 nan 0.000 0.460 234 M N 0.539 120.154 119.600 0.026 0.000 2.149 234 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 234 M C 1.608 177.937 176.300 0.049 0.000 1.064 234 M CA 0.931 56.253 55.300 0.036 0.000 1.102 234 M CB -0.312 32.313 32.600 0.043 0.000 1.369 234 M HN -0.068 nan 8.290 nan 0.000 0.408 235 I N -0.531 120.068 120.570 0.048 0.000 2.315 235 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 235 I C 2.252 178.390 176.117 0.036 0.000 1.117 235 I CA 1.146 62.479 61.300 0.055 0.000 1.404 235 I CB -1.210 36.795 38.000 0.010 0.000 1.071 235 I HN 0.323 nan 8.210 nan 0.000 0.419 236 L N 0.417 121.647 121.223 0.012 0.000 2.083 236 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 236 L C 2.207 179.100 176.870 0.038 0.000 1.083 236 L CA 1.173 56.018 54.840 0.007 0.000 0.752 236 L CB -0.596 41.463 42.059 -0.000 0.000 0.899 236 L HN 0.258 nan 8.230 nan 0.000 0.433 237 N N -0.354 118.373 118.700 0.045 0.000 2.188 237 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 237 N C 1.813 177.370 175.510 0.079 0.000 1.018 237 N CA 0.842 53.923 53.050 0.050 0.000 0.858 237 N CB -0.104 38.406 38.487 0.038 0.000 0.989 237 N HN 0.169 nan 8.380 nan 0.000 0.426 238 E N 0.851 121.115 120.200 0.107 0.000 2.085 238 E HA -0.028 4.321 4.350 -0.000 0.000 0.194 238 E C 1.920 178.672 176.600 0.253 0.000 0.994 238 E CA 0.691 57.187 56.400 0.160 0.000 0.801 238 E CB -0.248 29.583 29.700 0.218 0.000 0.743 238 E HN 0.380 nan 8.360 nan 0.000 0.453 239 I N 0.123 120.846 120.570 0.255 0.000 2.252 239 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 239 I C 2.244 178.465 176.117 0.173 0.000 1.102 239 I CA 1.069 62.530 61.300 0.269 0.000 1.385 239 I CB -0.214 37.839 38.000 0.089 0.000 1.064 239 I HN 0.050 nan 8.210 nan 0.000 0.414 240 K N 0.307 120.774 120.400 0.111 0.000 2.103 240 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 240 K C 2.030 178.678 176.600 0.078 0.000 1.048 240 K CA 1.087 57.421 56.287 0.079 0.000 0.930 240 K CB -0.064 32.469 32.500 0.055 0.000 0.716 240 K HN 0.236 nan 8.250 nan 0.000 0.444 241 Q N -0.546 119.305 119.800 0.085 0.000 2.541 241 Q HA -0.040 4.300 4.340 -0.000 0.000 0.215 241 Q C 0.888 176.933 176.000 0.075 0.000 0.977 241 Q CA 1.054 56.897 55.803 0.067 0.000 0.934 241 Q CB 0.474 29.245 28.738 0.055 0.000 0.988 241 Q HN 0.591 nan 8.270 nan 0.000 0.521 242 G N 1.074 109.940 108.800 0.110 0.000 2.137 242 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 242 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 242 G C 0.708 175.684 174.900 0.126 0.000 1.002 242 G CA 0.374 45.545 45.100 0.119 0.000 0.702 242 G HN 0.207 nan 8.290 nan 0.000 0.515 243 K N -0.667 119.805 120.400 0.119 0.000 2.525 243 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 243 K C 0.108 176.583 176.600 -0.208 0.000 1.029 243 K CA 0.463 56.731 56.287 -0.031 0.000 1.029 243 K CB 0.021 32.420 32.500 -0.167 0.000 0.814 243 K HN 0.483 nan 8.250 nan 0.000 0.503 244 F N 0.389 120.453 119.950 0.191 0.000 2.552 244 F HA 0.155 4.682 4.527 -0.000 0.000 0.369 244 F C 1.027 176.930 175.800 0.172 0.000 1.112 244 F CA -0.853 57.261 58.000 0.190 0.000 1.129 244 F CB 0.832 39.916 39.000 0.141 0.000 1.360 244 F HN 0.086 nan 8.300 nan 0.000 0.473 245 H N 0.070 119.242 119.070 0.169 0.000 3.091 245 H HA 0.194 4.750 4.556 -0.000 0.000 0.249 245 H C 0.146 175.528 175.328 0.089 0.000 0.985 245 H CA 0.018 56.134 56.048 0.113 0.000 1.177 245 H CB 0.233 30.033 29.762 0.063 0.000 1.456 245 H HN 0.387 nan 8.280 nan 0.000 0.467 246 N N 2.023 120.480 118.700 -0.405 0.000 2.452 246 N HA 0.006 4.746 4.740 -0.000 0.000 0.266 246 N C -1.676 173.757 175.510 -0.128 0.000 1.175 246 N CA -1.372 51.429 53.050 -0.414 0.000 0.945 246 N CB 1.252 39.555 38.487 -0.307 0.000 1.063 246 N HN 0.145 nan 8.380 nan 0.000 0.472 247 P HA -0.218 nan 4.420 nan 0.000 0.217 247 P C 1.416 178.726 177.300 0.017 0.000 1.158 247 P CA 1.347 64.434 63.100 -0.022 0.000 0.887 247 P CB 0.115 31.800 31.700 -0.025 0.000 0.792 248 M N -0.695 118.908 119.600 0.005 0.000 2.132 248 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 248 M C 1.918 178.269 176.300 0.085 0.000 1.065 248 M CA 1.837 57.160 55.300 0.039 0.000 1.122 248 M CB -1.300 31.312 32.600 0.020 0.000 1.365 248 M HN -0.254 nan 8.290 nan 0.000 0.411 249 S N 0.384 116.138 115.700 0.089 0.000 2.382 249 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 249 S C 1.919 176.727 174.600 0.348 0.000 1.027 249 S CA 1.660 60.001 58.200 0.234 0.000 0.991 249 S CB -0.610 62.711 63.200 0.201 0.000 0.823 249 S HN 0.587 nan 8.310 nan 0.000 0.469 250 I N 1.668 122.391 120.570 0.255 0.000 2.286 250 I HA -0.135 4.034 4.170 -0.000 0.000 0.245 250 I C 2.684 178.851 176.117 0.083 0.000 1.104 250 I CA 0.937 62.336 61.300 0.165 0.000 1.397 250 I CB -0.511 37.557 38.000 0.115 0.000 1.072 250 I HN 0.252 nan 8.210 nan 0.000 0.417 251 A N 0.202 123.075 122.820 0.088 0.000 2.024 251 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 251 A C 2.169 179.816 177.584 0.103 0.000 1.164 251 A CA 1.539 53.624 52.037 0.081 0.000 0.643 251 A CB -0.486 18.564 19.000 0.083 0.000 0.806 251 A HN 0.529 nan 8.150 nan 0.000 0.451 252 Q N -1.307 118.565 119.800 0.120 0.000 2.392 252 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 252 Q C 1.085 177.116 176.000 0.051 0.000 0.917 252 Q CA 0.691 56.557 55.803 0.105 0.000 0.939 252 Q CB 0.133 28.957 28.738 0.144 0.000 1.063 252 Q HN 0.874 nan 8.270 nan 0.000 0.516 253 I N -3.107 117.479 120.570 0.026 0.000 4.032 253 I HA -0.038 4.132 4.170 -0.000 0.000 0.313 253 I C 1.762 177.828 176.117 -0.085 0.000 1.272 253 I CA 0.111 61.377 61.300 -0.056 0.000 1.307 253 I CB -0.316 37.559 38.000 -0.208 0.000 1.155 253 I HN -0.003 nan 8.210 nan 0.000 0.431 254 L N 1.803 122.986 121.223 -0.067 0.000 1.978 254 L HA -0.165 4.175 4.340 -0.000 0.000 0.218 254 L C -0.155 176.687 176.870 -0.047 0.000 1.075 254 L CA 2.552 57.353 54.840 -0.064 0.000 0.767 254 L CB -1.234 40.798 42.059 -0.045 0.000 0.890 254 L HN 0.184 nan 8.230 nan 0.000 0.434 255 P HA -0.173 nan 4.420 nan 0.000 0.216 255 P C 1.739 179.019 177.300 -0.033 0.000 1.157 255 P CA 1.857 64.944 63.100 -0.021 0.000 0.880 255 P CB 0.052 31.736 31.700 -0.027 0.000 0.791 256 S N -0.729 114.942 115.700 -0.048 0.000 2.356 256 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 256 S C 1.761 176.353 174.600 -0.014 0.000 1.032 256 S CA 1.087 59.273 58.200 -0.023 0.000 1.005 256 S CB -1.171 62.019 63.200 -0.016 0.000 0.867 256 S HN 0.125 nan 8.310 nan 0.000 0.449 257 L N 0.667 121.868 121.223 -0.038 0.000 2.450 257 L HA -0.009 4.330 4.340 -0.000 0.000 0.224 257 L C 1.541 178.396 176.870 -0.026 0.000 1.149 257 L CA 0.789 55.605 54.840 -0.039 0.000 0.816 257 L CB -0.236 41.779 42.059 -0.072 0.000 0.932 257 L HN 0.098 nan 8.230 nan 0.000 0.449 258 K N 0.016 120.403 120.400 -0.022 0.000 2.399 258 K HA 0.248 4.568 4.320 -0.000 0.000 0.204 258 K C 1.050 177.648 176.600 -0.004 0.000 1.023 258 K CA 0.526 56.804 56.287 -0.015 0.000 1.127 258 K CB 0.760 33.247 32.500 -0.021 0.000 0.856 258 K HN 0.195 nan 8.250 nan 0.000 0.514 259 G N 2.418 111.218 108.800 0.001 0.000 2.198 259 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 259 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 259 G C -0.073 174.834 174.900 0.012 0.000 1.025 259 G CA 0.555 45.661 45.100 0.010 0.000 0.769 259 G HN 0.135 nan 8.290 nan 0.000 0.507 260 K N -0.246 120.158 120.400 0.007 0.000 2.350 260 K HA 0.854 5.174 4.320 -0.000 0.000 0.241 260 K C 0.358 176.957 176.600 -0.003 0.000 0.994 260 K CA 0.095 56.389 56.287 0.011 0.000 0.839 260 K CB 1.923 34.434 32.500 0.018 0.000 1.244 260 K HN 0.583 nan 8.250 nan 0.000 0.443 261 T N -2.987 111.573 114.554 0.011 0.000 2.838 261 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 261 T C 0.503 175.260 174.700 0.094 0.000 1.113 261 T CA -0.562 61.521 62.100 -0.028 0.000 1.008 261 T CB 0.343 69.194 68.868 -0.029 0.000 1.259 261 T HN 0.334 nan 8.240 nan 0.000 0.520 262 Y N 0.269 120.558 120.300 -0.019 0.000 2.483 262 Y HA 0.166 4.716 4.550 -0.000 0.000 0.291 262 Y C 2.093 177.974 175.900 -0.033 0.000 1.143 262 Y CA 0.005 58.087 58.100 -0.029 0.000 1.289 262 Y CB -0.970 37.466 38.460 -0.041 0.000 0.983 262 Y HN 0.488 nan 8.280 nan 0.000 0.556 263 L N -0.446 120.852 121.223 0.124 0.000 2.465 263 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 263 L C 1.195 178.092 176.870 0.045 0.000 1.145 263 L CA 0.899 55.775 54.840 0.060 0.000 0.834 263 L CB -0.233 41.847 42.059 0.035 0.000 0.944 263 L HN 0.114 nan 8.230 nan 0.000 0.451 264 D N -0.702 119.732 120.400 0.058 0.000 2.348 264 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 264 D C 2.248 178.565 176.300 0.028 0.000 0.998 264 D CA 0.435 54.458 54.000 0.038 0.000 0.873 264 D CB 0.445 41.268 40.800 0.038 0.000 0.925 264 D HN 0.064 nan 8.370 nan 0.000 0.524 265 V N 2.065 121.998 119.914 0.031 0.000 2.250 265 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 265 V C -0.563 175.524 176.094 -0.011 0.000 1.060 265 V CA 2.047 64.347 62.300 0.000 0.000 1.030 265 V CB -1.404 30.399 31.823 -0.033 0.000 0.643 265 V HN 0.160 nan 8.190 nan 0.000 0.445 266 P HA -0.144 nan 4.420 nan 0.000 0.221 266 P C 1.335 178.630 177.300 -0.008 0.000 1.145 266 P CA 1.106 64.197 63.100 -0.015 0.000 0.795 266 P CB -0.040 31.650 31.700 -0.016 0.000 0.775 267 Q N -1.431 118.368 119.800 -0.001 0.000 2.360 267 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 267 Q C 0.114 176.115 176.000 0.001 0.000 0.915 267 Q CA 0.017 55.820 55.803 0.001 0.000 0.943 267 Q CB -0.354 28.387 28.738 0.006 0.000 1.064 267 Q HN 0.066 nan 8.270 nan 0.000 0.511 268 V N 1.516 121.429 119.914 -0.001 0.000 2.673 268 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 268 V C 0.520 176.612 176.094 -0.003 0.000 1.046 268 V CA 0.367 62.666 62.300 -0.002 0.000 1.126 268 V CB 1.040 32.859 31.823 -0.006 0.000 0.934 268 V HN 0.153 nan 8.190 nan 0.000 0.487 269 T N 4.819 119.372 114.554 -0.001 0.000 2.806 269 T HA 0.321 4.671 4.350 -0.000 0.000 0.290 269 T C -0.105 174.595 174.700 0.000 0.000 0.966 269 T CA -0.269 61.831 62.100 0.000 0.000 1.060 269 T CB 0.634 69.503 68.868 0.002 0.000 0.927 269 T HN 0.774 nan 8.240 nan 0.000 0.485 270 c N 2.163 120.763 118.600 0.001 0.000 2.366 270 c HA 0.684 5.254 4.570 -0.000 0.000 0.345 270 c C 1.109 175.202 174.090 0.005 0.000 1.209 270 c CA -0.362 55.968 56.329 0.003 0.000 2.050 270 c CB 0.846 43.358 42.510 0.003 0.000 2.359 270 c HN 1.072 nan 8.230 nan 0.000 0.527 271 S N 2.784 118.488 115.700 0.007 0.000 3.578 271 S HA -0.111 4.359 4.470 -0.000 0.000 0.449 271 S C -1.941 172.664 174.600 0.009 0.000 0.853 271 S CA -0.671 57.534 58.200 0.008 0.000 1.348 271 S CB -0.945 62.260 63.200 0.009 0.000 0.907 271 S HN 0.787 nan 8.310 nan 0.000 0.627 272 P HA 0.126 nan 4.420 nan 0.000 0.266 272 P C 0.210 177.517 177.300 0.012 0.000 1.180 272 P CA -0.069 63.037 63.100 0.011 0.000 0.765 272 P CB 0.419 32.128 31.700 0.015 0.000 0.806 273 D N 0.000 120.407 120.400 0.011 0.000 6.856 273 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 273 D CA 0.000 54.006 54.000 0.011 0.000 0.868 273 D CB 0.000 40.805 40.800 0.008 0.000 0.688 273 D HN 0.000 nan 8.370 nan 0.000 0.683