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 1e2z_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGLVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.825 175.900 -0.125 0.000 1.272 1 Y CA 0.000 57.923 58.100 -0.295 0.000 1.940 1 Y CB 0.000 38.077 38.460 -0.639 0.000 1.050 2 P HA -0.129 nan 4.420 nan 0.000 0.217 2 P C 1.718 179.087 177.300 0.115 0.000 1.151 2 P CA 1.475 64.644 63.100 0.114 0.000 0.828 2 P CB 0.420 32.182 31.700 0.103 0.000 0.788 3 V N -1.110 118.837 119.914 0.055 0.000 2.392 3 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 3 V C 1.898 178.136 176.094 0.239 0.000 1.059 3 V CA 1.877 64.212 62.300 0.059 0.000 1.051 3 V CB -1.164 30.650 31.823 -0.015 0.000 0.658 3 V HN -0.079 nan 8.190 nan 0.000 0.455 4 F N 1.203 121.252 119.950 0.164 0.000 2.102 4 F HA -0.056 4.470 4.527 -0.000 0.000 0.298 4 F C 2.611 178.530 175.800 0.198 0.000 1.105 4 F CA 1.297 59.400 58.000 0.171 0.000 1.239 4 F CB -1.706 37.406 39.000 0.187 0.000 0.991 4 F HN 0.288 nan 8.300 nan 0.000 0.474 5 A N -0.536 122.529 122.820 0.408 0.000 1.972 5 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 5 A C 2.170 179.996 177.584 0.403 0.000 1.169 5 A CA 1.506 53.793 52.037 0.417 0.000 0.635 5 A CB -0.761 18.380 19.000 0.234 0.000 0.810 5 A HN 0.462 nan 8.150 nan 0.000 0.446 6 Q N -0.733 119.139 119.800 0.119 0.000 2.016 6 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 6 Q C 2.229 178.207 176.000 -0.037 0.000 0.978 6 Q CA 1.699 57.355 55.803 -0.245 0.000 0.833 6 Q CB -0.217 28.279 28.738 -0.403 0.000 0.895 6 Q HN 0.759 nan 8.270 nan 0.000 0.427 7 Q N -0.087 119.742 119.800 0.048 0.000 2.364 7 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 7 Q C 1.022 177.040 176.000 0.031 0.000 0.977 7 Q CA 0.764 56.594 55.803 0.046 0.000 0.885 7 Q CB 0.202 28.991 28.738 0.086 0.000 0.941 7 Q HN 0.363 nan 8.270 nan 0.000 0.464 8 N N -1.462 117.280 118.700 0.070 0.000 2.239 8 N HA 0.054 4.794 4.740 -0.000 0.000 0.208 8 N C -0.857 174.463 175.510 -0.316 0.000 1.200 8 N CA 0.265 53.241 53.050 -0.124 0.000 0.895 8 N CB 0.951 39.330 38.487 -0.179 0.000 1.085 8 N HN 0.094 nan 8.380 nan 0.000 0.500 9 Y N 0.096 120.458 120.300 0.103 0.000 2.338 9 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 9 Y C 0.828 176.854 175.900 0.210 0.000 0.968 9 Y CA -0.901 57.278 58.100 0.131 0.000 1.123 9 Y CB 1.710 40.254 38.460 0.140 0.000 1.165 9 Y HN -0.114 nan 8.280 nan 0.000 0.452 10 A N 2.229 125.206 122.820 0.261 0.000 2.014 10 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 10 A C 0.706 178.467 177.584 0.296 0.000 1.163 10 A CA 1.143 53.328 52.037 0.247 0.000 0.652 10 A CB -0.098 18.981 19.000 0.132 0.000 0.808 10 A HN 0.596 nan 8.150 nan 0.000 0.449 11 N N -0.752 118.080 118.700 0.219 0.000 2.461 11 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 11 N C -2.605 172.899 175.510 -0.009 0.000 1.049 11 N CA -1.874 51.209 53.050 0.055 0.000 0.889 11 N CB 2.059 40.563 38.487 0.029 0.000 1.365 11 N HN -0.077 nan 8.380 nan 0.000 0.499 12 P HA 0.007 nan 4.420 nan 0.000 0.237 12 P C -0.215 176.967 177.300 -0.196 0.000 1.178 12 P CA 0.462 63.404 63.100 -0.262 0.000 0.766 12 P CB 0.618 31.997 31.700 -0.535 0.000 0.876 13 R N 0.849 121.251 120.500 -0.164 0.000 2.451 13 R HA 0.244 4.584 4.340 -0.000 0.000 0.307 13 R C -0.261 175.964 176.300 -0.126 0.000 0.965 13 R CA -0.498 55.504 56.100 -0.163 0.000 0.865 13 R CB 1.307 31.474 30.300 -0.222 0.000 1.174 13 R HN -0.048 nan 8.270 nan 0.000 0.455 14 E N 2.376 122.512 120.200 -0.107 0.000 2.374 14 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 14 E C 0.647 177.193 176.600 -0.091 0.000 1.101 14 E CA 0.078 56.437 56.400 -0.067 0.000 0.907 14 E CB 1.050 30.724 29.700 -0.043 0.000 1.014 14 E HN 0.738 nan 8.360 nan 0.000 0.427 15 A N 2.772 125.557 122.820 -0.060 0.000 2.125 15 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 15 A C 1.662 179.210 177.584 -0.060 0.000 1.156 15 A CA 1.517 53.518 52.037 -0.061 0.000 0.671 15 A CB -0.706 18.275 19.000 -0.031 0.000 0.794 15 A HN 0.743 nan 8.150 nan 0.000 0.459 16 N N -1.429 117.240 118.700 -0.052 0.000 2.463 16 N HA 0.129 4.869 4.740 -0.000 0.000 0.181 16 N C 1.153 176.630 175.510 -0.056 0.000 1.078 16 N CA 1.353 54.379 53.050 -0.041 0.000 0.902 16 N CB -0.003 38.469 38.487 -0.025 0.000 0.970 16 N HN 0.677 nan 8.380 nan 0.000 0.451 17 G N 0.874 109.616 108.800 -0.097 0.000 2.211 17 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.201 17 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.201 17 G C -0.016 174.826 174.900 -0.096 0.000 0.997 17 G CA -0.122 44.902 45.100 -0.126 0.000 0.652 17 G HN 0.532 nan 8.290 nan 0.000 0.500 18 R N 0.987 121.448 120.500 -0.065 0.000 2.298 18 R HA 0.586 4.926 4.340 -0.000 0.000 0.310 18 R C 0.190 176.453 176.300 -0.061 0.000 1.068 18 R CA -0.544 55.536 56.100 -0.033 0.000 0.957 18 R CB 0.118 30.404 30.300 -0.024 0.000 1.003 18 R HN 0.269 nan 8.270 nan 0.000 0.454 19 I N 5.770 126.329 120.570 -0.017 0.000 2.395 19 I HA -0.031 4.139 4.170 -0.000 0.000 0.289 19 I C 1.935 177.937 176.117 -0.192 0.000 1.023 19 I CA -0.435 60.825 61.300 -0.067 0.000 1.350 19 I CB 1.829 39.865 38.000 0.060 0.000 1.409 19 I HN 0.637 nan 8.210 nan 0.000 0.507 20 V N 2.942 122.668 119.914 -0.314 0.000 2.764 20 V HA -0.279 3.841 4.120 -0.000 0.000 0.261 20 V C 1.936 177.715 176.094 -0.525 0.000 1.108 20 V CA 1.601 63.577 62.300 -0.541 0.000 1.129 20 V CB -1.393 29.779 31.823 -1.085 0.000 0.701 20 V HN 0.993 nan 8.190 nan 0.000 0.495 21 C N 1.046 120.020 119.300 -0.544 0.000 2.422 21 C HA 0.096 4.556 4.460 -0.000 0.000 0.279 21 C C 3.243 177.817 174.990 -0.693 0.000 1.305 21 C CA 0.866 59.481 59.018 -0.670 0.000 1.757 21 C CB -1.821 25.185 27.740 -1.223 0.000 1.962 21 C HN 0.755 nan 8.230 nan 0.000 0.499 22 A N 1.614 124.022 122.820 -0.686 0.000 2.070 22 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 22 A C 1.872 179.348 177.584 -0.180 0.000 1.159 22 A CA 1.474 53.322 52.037 -0.314 0.000 0.656 22 A CB -0.498 18.463 19.000 -0.065 0.000 0.800 22 A HN 0.699 nan 8.150 nan 0.000 0.453 23 N N -0.407 118.173 118.700 -0.201 0.000 2.309 23 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 23 N C 1.234 176.671 175.510 -0.122 0.000 1.018 23 N CA 1.755 54.736 53.050 -0.114 0.000 0.876 23 N CB -0.336 38.114 38.487 -0.061 0.000 0.972 23 N HN 0.600 nan 8.380 nan 0.000 0.434 24 C N -1.397 117.787 119.300 -0.194 0.000 3.449 24 C HA 0.213 4.673 4.460 -0.000 0.000 0.404 24 C C 0.584 175.333 174.990 -0.402 0.000 1.383 24 C CA -0.531 58.318 59.018 -0.281 0.000 1.936 24 C CB -0.256 27.290 27.740 -0.324 0.000 2.738 24 C HN 0.347 nan 8.230 nan 0.000 0.663 25 H N 1.753 120.700 119.070 -0.204 0.000 2.556 25 H HA 0.314 4.870 4.556 -0.000 0.000 0.240 25 H C 0.923 176.203 175.328 -0.080 0.000 1.543 25 H CA 0.034 55.988 56.048 -0.157 0.000 1.287 25 H CB 0.283 29.911 29.762 -0.224 0.000 1.529 25 H HN 0.423 nan 8.280 nan 0.000 0.553 26 L N 0.727 121.951 121.223 0.001 0.000 2.201 26 L HA 0.005 4.344 4.340 -0.000 0.000 0.212 26 L C 1.456 178.365 176.870 0.064 0.000 1.105 26 L CA 0.408 55.261 54.840 0.022 0.000 0.775 26 L CB 0.011 42.061 42.059 -0.016 0.000 0.913 26 L HN 0.361 nan 8.230 nan 0.000 0.440 27 A N 0.707 123.572 122.820 0.075 0.000 2.396 27 A HA 0.223 4.543 4.320 -0.000 0.000 0.279 27 A C 0.033 177.677 177.584 0.100 0.000 1.165 27 A CA -0.163 51.918 52.037 0.072 0.000 0.824 27 A CB -0.042 18.993 19.000 0.058 0.000 1.100 27 A HN 0.287 nan 8.150 nan 0.000 0.516 28 Q N 1.322 121.167 119.800 0.074 0.000 2.299 28 Q HA 0.445 4.785 4.340 -0.000 0.000 0.246 28 Q C -0.573 175.440 176.000 0.022 0.000 0.935 28 Q CA 0.279 56.114 55.803 0.053 0.000 0.887 28 Q CB 1.029 29.788 28.738 0.035 0.000 1.223 28 Q HN 0.663 nan 8.270 nan 0.000 0.439 29 K N 0.561 120.951 120.400 -0.017 0.000 2.571 29 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 29 K C -1.461 175.106 176.600 -0.055 0.000 0.956 29 K CA -0.459 55.820 56.287 -0.014 0.000 0.822 29 K CB 1.813 34.319 32.500 0.010 0.000 1.286 29 K HN 0.743 nan 8.250 nan 0.000 0.439 30 A N 1.994 124.799 122.820 -0.025 0.000 2.520 30 A HA 0.352 4.672 4.320 -0.000 0.000 0.235 30 A C 0.089 177.666 177.584 -0.012 0.000 1.065 30 A CA 0.009 52.030 52.037 -0.026 0.000 0.764 30 A CB -0.013 18.988 19.000 0.000 0.000 1.002 30 A HN 0.528 nan 8.150 nan 0.000 0.502 31 V N -0.582 119.331 119.914 -0.002 0.000 3.130 31 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 31 V C -0.828 175.340 176.094 0.122 0.000 1.158 31 V CA -0.895 61.458 62.300 0.088 0.000 1.029 31 V CB 1.927 33.822 31.823 0.119 0.000 1.057 31 V HN 0.947 nan 8.190 nan 0.000 0.436 32 E N 1.518 121.804 120.200 0.145 0.000 2.331 32 E HA 0.704 5.054 4.350 -0.000 0.000 0.275 32 E C -1.316 175.250 176.600 -0.057 0.000 0.895 32 E CA -0.533 55.902 56.400 0.059 0.000 0.753 32 E CB 3.230 32.942 29.700 0.020 0.000 1.216 32 E HN 0.868 nan 8.360 nan 0.000 0.434 33 I N 0.739 121.258 120.570 -0.085 0.000 3.002 33 I HA 0.512 4.682 4.170 -0.000 0.000 0.310 33 I C -1.586 174.463 176.117 -0.113 0.000 1.087 33 I CA -0.522 60.648 61.300 -0.217 0.000 1.017 33 I CB 2.107 39.949 38.000 -0.263 0.000 1.226 33 I HN 0.663 nan 8.210 nan 0.000 0.443 34 E N 5.231 125.364 120.200 -0.112 0.000 2.343 34 E HA 0.554 4.904 4.350 -0.000 0.000 0.286 34 E C -1.971 174.614 176.600 -0.026 0.000 0.915 34 E CA -0.652 55.714 56.400 -0.057 0.000 0.784 34 E CB 2.049 31.723 29.700 -0.043 0.000 1.251 34 E HN 0.538 nan 8.360 nan 0.000 0.407 35 V N 0.584 120.491 119.914 -0.012 0.000 3.141 35 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 35 V C -2.624 173.452 176.094 -0.030 0.000 1.157 35 V CA -2.164 60.157 62.300 0.034 0.000 1.041 35 V CB 1.036 32.886 31.823 0.046 0.000 1.071 35 V HN 0.568 nan 8.190 nan 0.000 0.441 36 P HA 0.327 nan 4.420 nan 0.000 0.272 36 P C 0.347 177.571 177.300 -0.125 0.000 1.230 36 P CA -0.226 62.814 63.100 -0.101 0.000 0.788 36 P CB 0.428 32.039 31.700 -0.148 0.000 0.949 37 Q N 0.083 119.830 119.800 -0.088 0.000 2.224 37 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 37 Q C 0.414 176.359 176.000 -0.091 0.000 0.970 37 Q CA 0.882 56.637 55.803 -0.079 0.000 0.865 37 Q CB 0.044 28.749 28.738 -0.055 0.000 0.922 37 Q HN 0.551 nan 8.270 nan 0.000 0.445 38 A N -0.275 122.483 122.820 -0.104 0.000 2.602 38 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 38 A C -1.673 175.833 177.584 -0.132 0.000 1.114 38 A CA -0.559 51.423 52.037 -0.092 0.000 0.683 38 A CB 2.287 21.259 19.000 -0.046 0.000 1.281 38 A HN -0.017 nan 8.150 nan 0.000 0.416 39 V N 0.887 120.745 119.914 -0.093 0.000 3.000 39 V HA 0.518 4.638 4.120 -0.000 0.000 0.300 39 V C -1.239 174.859 176.094 0.006 0.000 1.251 39 V CA -0.559 61.685 62.300 -0.093 0.000 0.972 39 V CB 1.793 33.460 31.823 -0.261 0.000 1.065 39 V HN 0.980 nan 8.190 nan 0.000 0.431 40 L N 5.776 127.014 121.223 0.024 0.000 2.475 40 L HA 0.489 4.829 4.340 -0.000 0.000 0.253 40 L C -2.063 174.842 176.870 0.058 0.000 1.198 40 L CA -1.657 53.218 54.840 0.057 0.000 0.814 40 L CB 0.867 42.951 42.059 0.042 0.000 1.134 40 L HN 0.490 nan 8.230 nan 0.000 0.478 41 P HA -0.045 nan 4.420 nan 0.000 0.271 41 P C -0.474 176.826 177.300 0.000 0.000 1.233 41 P CA -0.006 63.108 63.100 0.023 0.000 0.789 41 P CB 0.260 32.005 31.700 0.074 0.000 0.951 42 D N -0.848 119.527 120.400 -0.043 0.000 2.730 42 D HA -0.178 4.462 4.640 -0.000 0.000 0.227 42 D C -0.894 175.410 176.300 0.007 0.000 1.196 42 D CA 1.140 55.122 54.000 -0.029 0.000 0.620 42 D CB -1.280 39.509 40.800 -0.019 0.000 1.012 42 D HN 0.177 nan 8.370 nan 0.000 0.411 43 T N -0.525 114.050 114.554 0.035 0.000 2.885 43 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 43 T C -0.021 174.767 174.700 0.148 0.000 1.019 43 T CA -0.738 61.412 62.100 0.083 0.000 1.010 43 T CB 2.092 71.018 68.868 0.096 0.000 1.022 43 T HN -0.075 nan 8.240 nan 0.000 0.466 44 V N 4.557 124.543 119.914 0.120 0.000 2.439 44 V HA 0.682 4.801 4.120 -0.000 0.000 0.282 44 V C -0.505 175.705 176.094 0.192 0.000 1.039 44 V CA -0.404 61.952 62.300 0.094 0.000 0.913 44 V CB 0.138 31.973 31.823 0.019 0.000 0.983 44 V HN 0.823 nan 8.190 nan 0.000 0.460 45 F N 2.409 122.368 119.950 0.014 0.000 2.692 45 F HA 0.860 5.387 4.527 -0.000 0.000 0.320 45 F C -0.534 175.262 175.800 -0.007 0.000 1.123 45 F CA -1.384 56.623 58.000 0.012 0.000 0.961 45 F CB 1.500 40.519 39.000 0.031 0.000 1.383 45 F HN 0.433 nan 8.300 nan 0.000 0.483 46 E N 0.761 121.036 120.200 0.125 0.000 2.227 46 E HA 0.736 5.086 4.350 -0.000 0.000 0.268 46 E C -1.408 175.224 176.600 0.053 0.000 0.907 46 E CA -1.504 54.872 56.400 -0.039 0.000 0.786 46 E CB 2.186 31.886 29.700 0.001 0.000 1.191 46 E HN 0.883 nan 8.360 nan 0.000 0.411 47 A N 1.819 124.587 122.820 -0.086 0.000 2.330 47 A HA 0.570 4.890 4.320 -0.000 0.000 0.313 47 A C -0.888 176.632 177.584 -0.107 0.000 1.124 47 A CA -0.684 51.315 52.037 -0.064 0.000 0.774 47 A CB 1.043 19.963 19.000 -0.133 0.000 1.198 47 A HN 0.344 nan 8.150 nan 0.000 0.465 48 V N 4.409 124.268 119.914 -0.092 0.000 2.448 48 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 48 V C -0.011 175.992 176.094 -0.152 0.000 1.025 48 V CA -0.322 61.924 62.300 -0.089 0.000 0.859 48 V CB 1.082 32.880 31.823 -0.042 0.000 0.988 48 V HN 0.846 nan 8.190 nan 0.000 0.431 49 I N 0.855 121.321 120.570 -0.173 0.000 2.846 49 I HA 0.845 5.015 4.170 -0.000 0.000 0.307 49 I C -0.832 175.237 176.117 -0.080 0.000 1.053 49 I CA -0.681 60.463 61.300 -0.260 0.000 1.050 49 I CB 2.667 40.315 38.000 -0.585 0.000 1.239 49 I HN 0.365 nan 8.210 nan 0.000 0.439 50 E N 4.804 124.987 120.200 -0.027 0.000 2.234 50 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 50 E C -1.362 175.316 176.600 0.130 0.000 0.877 50 E CA -0.584 55.849 56.400 0.056 0.000 0.758 50 E CB 2.749 32.471 29.700 0.036 0.000 1.170 50 E HN 0.523 nan 8.360 nan 0.000 0.415 51 L N 4.223 125.540 121.223 0.158 0.000 2.556 51 L HA 0.281 4.621 4.340 -0.000 0.000 0.243 51 L C -2.313 174.691 176.870 0.224 0.000 1.331 51 L CA -1.482 53.470 54.840 0.186 0.000 0.927 51 L CB 0.852 43.034 42.059 0.204 0.000 1.219 51 L HN 0.151 nan 8.230 nan 0.000 0.490 52 P HA 0.367 nan 4.420 nan 0.000 0.275 52 P C -1.270 176.182 177.300 0.254 0.000 1.228 52 P CA -0.133 63.055 63.100 0.147 0.000 0.786 52 P CB 1.357 33.096 31.700 0.066 0.000 0.927 53 Y N -2.017 118.296 120.300 0.022 0.000 2.687 53 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 53 Y C -1.296 174.614 175.900 0.018 0.000 1.189 53 Y CA -1.365 56.748 58.100 0.020 0.000 1.097 53 Y CB -0.002 38.473 38.460 0.025 0.000 1.342 53 Y HN 0.159 nan 8.280 nan 0.000 0.461 54 D N 2.514 122.931 120.400 0.027 0.000 2.367 54 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 54 D C 0.267 176.496 176.300 -0.119 0.000 1.300 54 D CA 0.198 54.158 54.000 -0.066 0.000 0.959 54 D CB 0.840 41.660 40.800 0.034 0.000 1.064 54 D HN 0.719 nan 8.370 nan 0.000 0.509 55 K N 2.117 122.295 120.400 -0.370 0.000 2.585 55 K HA -0.106 4.214 4.320 -0.000 0.000 0.194 55 K C 1.360 177.941 176.600 -0.032 0.000 1.037 55 K CA 0.538 56.669 56.287 -0.260 0.000 0.964 55 K CB 0.410 32.726 32.500 -0.307 0.000 0.787 55 K HN 0.390 nan 8.250 nan 0.000 0.488 56 Q N -0.075 119.715 119.800 -0.017 0.000 2.339 56 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 56 Q C 0.440 176.467 176.000 0.045 0.000 0.925 56 Q CA 0.471 56.281 55.803 0.012 0.000 0.898 56 Q CB 0.350 29.087 28.738 -0.001 0.000 1.013 56 Q HN 0.049 nan 8.270 nan 0.000 0.504 57 V N 2.909 122.867 119.914 0.074 0.000 2.389 57 V HA 0.129 4.249 4.120 -0.000 0.000 0.264 57 V C 0.420 176.575 176.094 0.101 0.000 1.049 57 V CA -0.322 62.028 62.300 0.083 0.000 0.932 57 V CB 0.498 32.375 31.823 0.090 0.000 1.011 57 V HN 0.033 nan 8.190 nan 0.000 0.475 58 K N 4.403 124.846 120.400 0.073 0.000 2.202 58 K HA 0.363 4.683 4.320 -0.000 0.000 0.264 58 K C 0.207 176.841 176.600 0.056 0.000 1.010 58 K CA -0.363 55.964 56.287 0.066 0.000 0.940 58 K CB 0.829 33.359 32.500 0.049 0.000 0.983 58 K HN 0.871 nan 8.250 nan 0.000 0.475 59 Q N -0.194 119.635 119.800 0.048 0.000 2.241 59 Q HA 0.418 4.758 4.340 -0.000 0.000 0.262 59 Q C -0.808 175.210 176.000 0.030 0.000 1.014 59 Q CA -1.035 54.788 55.803 0.034 0.000 0.885 59 Q CB 1.247 29.996 28.738 0.019 0.000 1.311 59 Q HN 0.201 nan 8.270 nan 0.000 0.461 60 V N 2.781 122.711 119.914 0.027 0.000 2.508 60 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 60 V C 0.251 176.362 176.094 0.028 0.000 1.041 60 V CA -0.119 62.195 62.300 0.024 0.000 1.016 60 V CB 0.144 31.982 31.823 0.024 0.000 0.984 60 V HN 0.601 nan 8.190 nan 0.000 0.478 61 L N 3.938 125.178 121.223 0.029 0.000 2.448 61 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 61 L C 1.722 178.619 176.870 0.046 0.000 1.104 61 L CA -0.109 54.754 54.840 0.039 0.000 0.800 61 L CB 0.479 42.561 42.059 0.038 0.000 1.241 61 L HN 0.654 nan 8.230 nan 0.000 0.472 62 A N 0.811 123.671 122.820 0.066 0.000 1.930 62 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 62 A C 1.670 179.283 177.584 0.048 0.000 1.175 62 A CA 1.689 53.773 52.037 0.079 0.000 0.627 62 A CB -0.841 18.227 19.000 0.114 0.000 0.815 62 A HN 0.921 nan 8.150 nan 0.000 0.443 63 N N -0.579 118.142 118.700 0.035 0.000 2.571 63 N HA 0.174 4.913 4.740 -0.000 0.000 0.189 63 N C 1.022 176.530 175.510 -0.004 0.000 1.154 63 N CA 1.284 54.343 53.050 0.015 0.000 0.907 63 N CB -0.618 37.877 38.487 0.014 0.000 0.977 63 N HN 0.850 nan 8.380 nan 0.000 0.449 64 G N -0.899 107.899 108.800 -0.004 0.000 2.176 64 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 64 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 64 G C -0.012 174.873 174.900 -0.024 0.000 0.979 64 G CA 0.512 45.595 45.100 -0.028 0.000 0.641 64 G HN 0.534 nan 8.290 nan 0.000 0.530 65 K N -0.364 120.032 120.400 -0.006 0.000 2.416 65 K HA 0.653 4.972 4.320 -0.000 0.000 0.244 65 K C 0.112 176.718 176.600 0.010 0.000 1.044 65 K CA -0.922 55.364 56.287 -0.001 0.000 0.972 65 K CB 0.694 33.196 32.500 0.003 0.000 1.286 65 K HN -0.068 nan 8.250 nan 0.000 0.500 66 K N 0.477 120.885 120.400 0.014 0.000 2.110 66 K HA 0.581 4.901 4.320 -0.000 0.000 0.263 66 K C -0.038 176.579 176.600 0.028 0.000 0.975 66 K CA -0.531 55.769 56.287 0.022 0.000 0.895 66 K CB 1.616 34.130 32.500 0.023 0.000 1.060 66 K HN 0.877 nan 8.250 nan 0.000 0.448 67 G N 0.923 109.744 108.800 0.035 0.000 2.495 67 G HA2 0.168 4.128 3.960 -0.000 0.000 0.294 67 G HA3 0.168 4.128 3.960 -0.000 0.000 0.294 67 G C -1.366 173.565 174.900 0.052 0.000 1.397 67 G CA -0.748 44.377 45.100 0.041 0.000 0.790 67 G HN 0.400 nan 8.290 nan 0.000 0.486 68 D N -0.692 119.744 120.400 0.059 0.000 2.346 68 D HA 0.354 4.994 4.640 -0.000 0.000 0.236 68 D C -0.095 176.243 176.300 0.063 0.000 1.259 68 D CA 0.452 54.500 54.000 0.080 0.000 0.898 68 D CB 0.949 41.799 40.800 0.082 0.000 1.178 68 D HN 0.069 nan 8.370 nan 0.000 0.457 69 L N 1.611 122.872 121.223 0.064 0.000 2.334 69 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 69 L C 0.482 177.348 176.870 -0.007 0.000 1.013 69 L CA -0.690 54.133 54.840 -0.028 0.000 0.816 69 L CB 1.045 42.978 42.059 -0.210 0.000 1.278 69 L HN 0.162 nan 8.230 nan 0.000 0.431 70 N N 0.080 118.771 118.700 -0.016 0.000 2.432 70 N HA 0.778 5.518 4.740 -0.000 0.000 0.292 70 N C -0.921 174.582 175.510 -0.013 0.000 1.193 70 N CA -0.397 52.673 53.050 0.033 0.000 0.878 70 N CB 2.649 41.178 38.487 0.070 0.000 1.252 70 N HN 0.419 nan 8.380 nan 0.000 0.520 71 V N -3.097 116.844 119.914 0.045 0.000 3.126 71 V HA 1.058 5.178 4.120 -0.000 0.000 0.314 71 V C 0.132 176.259 176.094 0.054 0.000 1.138 71 V CA -0.688 61.630 62.300 0.031 0.000 1.034 71 V CB 1.502 33.381 31.823 0.094 0.000 1.075 71 V HN 0.768 nan 8.190 nan 0.000 0.442 72 G N 1.381 110.211 108.800 0.051 0.000 2.576 72 G HA2 0.790 4.749 3.960 -0.000 0.000 0.290 72 G HA3 0.790 4.749 3.960 -0.000 0.000 0.290 72 G C -1.387 173.575 174.900 0.103 0.000 1.442 72 G CA -0.281 44.861 45.100 0.069 0.000 0.792 72 G HN 1.895 nan 8.290 nan 0.000 0.491 73 M N -1.067 118.622 119.600 0.149 0.000 2.880 73 M HA 0.858 5.338 4.480 -0.000 0.000 0.269 73 M C -1.847 174.570 176.300 0.196 0.000 1.248 73 M CA -1.188 54.223 55.300 0.185 0.000 0.821 73 M CB 1.662 34.497 32.600 0.391 0.000 1.650 73 M HN 1.376 nan 8.290 nan 0.000 0.479 74 V N 1.528 121.544 119.914 0.169 0.000 2.686 74 V HA 0.869 4.989 4.120 -0.000 0.000 0.306 74 V C -2.306 173.919 176.094 0.219 0.000 1.065 74 V CA -0.644 61.760 62.300 0.172 0.000 0.894 74 V CB 1.975 33.858 31.823 0.101 0.000 1.004 74 V HN 1.083 nan 8.190 nan 0.000 0.424 75 L N 7.821 129.177 121.223 0.222 0.000 2.349 75 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 75 L C -0.866 176.077 176.870 0.121 0.000 0.996 75 L CA -0.072 54.906 54.840 0.230 0.000 0.825 75 L CB 1.591 43.748 42.059 0.164 0.000 1.243 75 L HN 0.651 nan 8.230 nan 0.000 0.412 76 I N 6.631 127.276 120.570 0.124 0.000 2.330 76 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 76 I C -0.399 175.740 176.117 0.036 0.000 1.025 76 I CA -0.361 60.991 61.300 0.088 0.000 1.197 76 I CB 0.811 38.904 38.000 0.154 0.000 1.358 76 I HN 0.486 nan 8.210 nan 0.000 0.467 77 L N 7.333 128.551 121.223 -0.009 0.000 2.387 77 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 77 L C -2.232 174.566 176.870 -0.120 0.000 1.059 77 L CA -1.971 52.805 54.840 -0.106 0.000 0.801 77 L CB 0.614 42.640 42.059 -0.055 0.000 1.223 77 L HN 0.228 nan 8.230 nan 0.000 0.456 78 P HA -0.004 nan 4.420 nan 0.000 0.270 78 P C -0.755 176.526 177.300 -0.031 0.000 1.223 78 P CA -0.354 62.594 63.100 -0.254 0.000 0.785 78 P CB 0.425 31.779 31.700 -0.577 0.000 0.923 79 E N 0.942 121.087 120.200 -0.092 0.000 2.452 79 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 79 E C 1.316 177.927 176.600 0.018 0.000 0.987 79 E CA 1.721 58.104 56.400 -0.028 0.000 0.926 79 E CB -0.635 29.029 29.700 -0.061 0.000 0.934 79 E HN 0.657 nan 8.360 nan 0.000 0.452 80 G N 3.702 112.518 108.800 0.025 0.000 2.729 80 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 80 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 80 G C 0.135 175.023 174.900 -0.019 0.000 1.252 80 G CA -0.098 44.979 45.100 -0.038 0.000 0.751 80 G HN 0.469 nan 8.290 nan 0.000 0.527 81 F N 2.709 122.619 119.950 -0.066 0.000 2.595 81 F HA 0.537 5.064 4.527 -0.000 0.000 0.359 81 F C 1.113 176.894 175.800 -0.032 0.000 1.147 81 F CA 0.913 58.901 58.000 -0.020 0.000 1.341 81 F CB 0.459 39.467 39.000 0.013 0.000 1.104 81 F HN 0.392 nan 8.300 nan 0.000 0.603 82 E N 0.637 120.905 120.200 0.114 0.000 2.437 82 E HA 0.337 4.687 4.350 -0.000 0.000 0.280 82 E C -1.757 174.832 176.600 -0.018 0.000 1.044 82 E CA -1.365 55.060 56.400 0.041 0.000 0.826 82 E CB 1.899 31.610 29.700 0.019 0.000 1.358 82 E HN 0.363 nan 8.360 nan 0.000 0.459 83 L N 1.787 122.995 121.223 -0.026 0.000 2.513 83 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 83 L C -0.335 176.503 176.870 -0.055 0.000 1.187 83 L CA 0.346 55.148 54.840 -0.063 0.000 0.895 83 L CB 0.201 42.256 42.059 -0.006 0.000 1.147 83 L HN 0.615 nan 8.230 nan 0.000 0.483 84 A N 6.962 129.727 122.820 -0.091 0.000 2.520 84 A HA 0.422 4.742 4.320 -0.000 0.000 0.245 84 A C -2.167 175.395 177.584 -0.036 0.000 1.072 84 A CA -0.951 51.044 52.037 -0.069 0.000 0.761 84 A CB -0.922 18.022 19.000 -0.094 0.000 1.004 84 A HN 0.744 nan 8.150 nan 0.000 0.499 85 P HA 0.112 nan 4.420 nan 0.000 0.267 85 P C -1.935 175.357 177.300 -0.012 0.000 1.200 85 P CA -0.951 62.142 63.100 -0.011 0.000 0.772 85 P CB 0.132 31.827 31.700 -0.008 0.000 0.855 86 P HA -0.219 nan 4.420 nan 0.000 0.217 86 P C 0.647 177.941 177.300 -0.010 0.000 1.148 86 P CA 1.569 64.662 63.100 -0.012 0.000 0.828 86 P CB -0.228 31.467 31.700 -0.008 0.000 0.783 87 D N -2.166 118.230 120.400 -0.006 0.000 2.363 87 D HA -0.083 4.557 4.640 -0.000 0.000 0.220 87 D C 1.547 177.844 176.300 -0.005 0.000 0.994 87 D CA 0.569 54.567 54.000 -0.004 0.000 0.890 87 D CB -0.442 40.357 40.800 -0.001 0.000 0.906 87 D HN 0.009 nan 8.370 nan 0.000 0.530 88 R N 0.243 120.738 120.500 -0.009 0.000 2.362 88 R HA 0.244 4.584 4.340 -0.000 0.000 0.227 88 R C -0.326 175.967 176.300 -0.011 0.000 0.905 88 R CA -0.055 56.040 56.100 -0.008 0.000 1.067 88 R CB 0.911 31.204 30.300 -0.012 0.000 1.078 88 R HN 0.169 nan 8.270 nan 0.000 0.516 89 V N 3.466 123.372 119.914 -0.014 0.000 2.394 89 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 89 V C -2.185 173.904 176.094 -0.008 0.000 1.031 89 V CA -2.143 60.148 62.300 -0.015 0.000 0.881 89 V CB 1.606 33.415 31.823 -0.022 0.000 0.982 89 V HN -0.042 nan 8.190 nan 0.000 0.451 90 P HA 0.128 nan 4.420 nan 0.000 0.265 90 P C 0.723 178.022 177.300 -0.001 0.000 1.193 90 P CA 0.068 63.168 63.100 0.000 0.000 0.765 90 P CB 0.860 32.563 31.700 0.004 0.000 0.823 91 A N 3.519 126.339 122.820 -0.000 0.000 1.948 91 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 91 A C 2.064 179.649 177.584 0.002 0.000 1.177 91 A CA 1.650 53.687 52.037 -0.000 0.000 0.636 91 A CB -1.065 17.936 19.000 0.001 0.000 0.815 91 A HN 0.657 nan 8.150 nan 0.000 0.449 92 E N -0.127 120.076 120.200 0.004 0.000 2.160 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 92 E C 1.778 178.382 176.600 0.007 0.000 0.991 92 E CA 1.315 57.718 56.400 0.006 0.000 0.810 92 E CB -0.149 29.555 29.700 0.006 0.000 0.742 92 E HN 0.542 nan 8.360 nan 0.000 0.466 93 I N 1.273 121.846 120.570 0.005 0.000 2.233 93 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 93 I C 2.321 178.443 176.117 0.007 0.000 1.093 93 I CA 1.005 62.308 61.300 0.005 0.000 1.380 93 I CB -0.926 37.073 38.000 -0.002 0.000 1.067 93 I HN 0.085 nan 8.210 nan 0.000 0.413 94 K N 0.452 120.852 120.400 0.000 0.000 2.218 94 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 94 K C 1.908 178.511 176.600 0.004 0.000 1.046 94 K CA 1.001 57.285 56.287 -0.005 0.000 0.933 94 K CB -0.017 32.475 32.500 -0.014 0.000 0.728 94 K HN 0.297 nan 8.250 nan 0.000 0.454 95 E N 1.174 121.380 120.200 0.010 0.000 2.047 95 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 95 E C 1.789 178.407 176.600 0.029 0.000 0.987 95 E CA 1.274 57.684 56.400 0.016 0.000 0.799 95 E CB 0.071 29.778 29.700 0.013 0.000 0.752 95 E HN 0.271 nan 8.360 nan 0.000 0.449 96 K N 0.209 120.627 120.400 0.030 0.000 2.148 96 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 96 K C 2.192 178.834 176.600 0.071 0.000 1.050 96 K CA 0.821 57.134 56.287 0.043 0.000 0.942 96 K CB 0.002 32.522 32.500 0.032 0.000 0.724 96 K HN -0.051 nan 8.250 nan 0.000 0.446 97 V N 0.487 120.439 119.914 0.063 0.000 2.307 97 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 97 V C 1.401 177.544 176.094 0.081 0.000 1.045 97 V CA 1.703 64.053 62.300 0.083 0.000 1.024 97 V CB -0.967 30.894 31.823 0.063 0.000 0.651 97 V HN 0.706 nan 8.190 nan 0.000 0.449 98 G N -0.003 108.834 108.800 0.062 0.000 2.542 98 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.235 98 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.235 98 G C 0.015 174.920 174.900 0.008 0.000 1.286 98 G CA 0.265 45.424 45.100 0.098 0.000 0.904 98 G HN 0.484 nan 8.290 nan 0.000 0.577 99 N N 0.571 119.308 118.700 0.062 0.000 2.758 99 N HA 0.435 5.175 4.740 -0.000 0.000 0.293 99 N C 0.284 175.708 175.510 -0.144 0.000 1.273 99 N CA -0.064 52.972 53.050 -0.023 0.000 1.022 99 N CB -0.442 38.122 38.487 0.129 0.000 1.334 99 N HN 0.539 nan 8.380 nan 0.000 0.519 100 L N 0.606 121.610 121.223 -0.365 0.000 2.343 100 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 100 L C -0.672 175.834 176.870 -0.607 0.000 1.056 100 L CA -0.893 53.638 54.840 -0.514 0.000 0.804 100 L CB 0.852 42.435 42.059 -0.794 0.000 1.203 100 L HN 0.186 nan 8.230 nan 0.000 0.440 101 Y N 1.328 121.377 120.300 -0.418 0.000 2.805 101 Y HA 0.320 4.870 4.550 -0.000 0.000 0.339 101 Y C -0.554 175.203 175.900 -0.238 0.000 1.012 101 Y CA -0.846 57.101 58.100 -0.255 0.000 1.262 101 Y CB 0.128 38.504 38.460 -0.139 0.000 1.100 101 Y HN 0.273 nan 8.280 nan 0.000 0.559 102 Y N 1.704 122.019 120.300 0.025 0.000 2.632 102 Y HA 0.148 4.698 4.550 -0.000 0.000 0.329 102 Y C 0.600 176.534 175.900 0.057 0.000 1.174 102 Y CA 0.058 58.175 58.100 0.029 0.000 1.469 102 Y CB 0.368 38.824 38.460 -0.006 0.000 1.242 102 Y HN 0.422 nan 8.280 nan 0.000 0.540 103 Q N 5.564 125.488 119.800 0.207 0.000 2.387 103 Q HA 0.418 4.758 4.340 -0.000 0.000 0.273 103 Q C -2.522 173.569 176.000 0.150 0.000 1.089 103 Q CA -2.457 53.434 55.803 0.146 0.000 0.824 103 Q CB 2.383 31.178 28.738 0.095 0.000 1.367 103 Q HN 0.352 nan 8.270 nan 0.000 0.443 104 P HA -0.086 nan 4.420 nan 0.000 0.272 104 P C -0.328 177.074 177.300 0.169 0.000 1.230 104 P CA 0.032 63.216 63.100 0.141 0.000 0.788 104 P CB 0.757 32.521 31.700 0.106 0.000 0.949 105 Y N 1.346 121.688 120.300 0.069 0.000 2.293 105 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 105 Y C 0.834 176.771 175.900 0.063 0.000 1.137 105 Y CA 1.741 59.883 58.100 0.070 0.000 1.202 105 Y CB 0.236 38.739 38.460 0.072 0.000 0.990 105 Y HN 0.545 nan 8.280 nan 0.000 0.537 106 S N -2.343 113.442 115.700 0.142 0.000 2.578 106 S HA 0.212 4.682 4.470 -0.000 0.000 0.285 106 S C -2.372 172.278 174.600 0.083 0.000 1.126 106 S CA -0.913 57.327 58.200 0.067 0.000 0.878 106 S CB 1.406 64.654 63.200 0.080 0.000 1.091 106 S HN -0.119 nan 8.310 nan 0.000 0.450 107 P HA -0.142 nan 4.420 nan 0.000 0.221 107 P C 0.399 177.731 177.300 0.054 0.000 1.141 107 P CA 1.529 64.658 63.100 0.049 0.000 0.794 107 P CB -0.080 31.639 31.700 0.033 0.000 0.764 108 E N -0.989 119.249 120.200 0.064 0.000 2.463 108 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 108 E C 0.529 177.175 176.600 0.076 0.000 1.041 108 E CA 0.268 56.705 56.400 0.061 0.000 0.879 108 E CB 0.053 29.788 29.700 0.058 0.000 0.997 108 E HN 0.418 nan 8.360 nan 0.000 0.478 109 Q N 0.011 119.871 119.800 0.099 0.000 3.394 109 Q HA 0.269 4.608 4.340 -0.000 0.000 0.285 109 Q C 0.131 176.200 176.000 0.115 0.000 0.866 109 Q CA -0.068 55.803 55.803 0.115 0.000 0.844 109 Q CB 0.853 29.698 28.738 0.178 0.000 1.472 109 Q HN -0.002 nan 8.270 nan 0.000 0.401 110 K N 0.660 121.110 120.400 0.083 0.000 2.432 110 K HA -0.045 4.275 4.320 -0.000 0.000 0.196 110 K C 1.312 177.957 176.600 0.075 0.000 1.038 110 K CA 0.626 56.959 56.287 0.077 0.000 0.986 110 K CB 0.270 32.803 32.500 0.055 0.000 0.782 110 K HN 0.398 nan 8.250 nan 0.000 0.485 111 N N 0.901 119.646 118.700 0.074 0.000 2.461 111 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 111 N C 0.231 175.778 175.510 0.062 0.000 1.134 111 N CA 0.403 53.498 53.050 0.074 0.000 0.878 111 N CB 0.178 38.708 38.487 0.071 0.000 0.972 111 N HN 0.121 nan 8.380 nan 0.000 0.456 112 I N 1.385 122.002 120.570 0.078 0.000 2.389 112 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 112 I C -0.499 175.698 176.117 0.134 0.000 0.999 112 I CA -0.727 60.619 61.300 0.076 0.000 1.129 112 I CB 1.662 39.678 38.000 0.027 0.000 1.288 112 I HN -0.182 nan 8.210 nan 0.000 0.444 113 L N 6.984 128.282 121.223 0.126 0.000 2.333 113 L HA 0.790 5.130 4.340 -0.000 0.000 0.269 113 L C -0.458 176.545 176.870 0.222 0.000 1.010 113 L CA -1.057 53.881 54.840 0.163 0.000 0.818 113 L CB 2.184 44.298 42.059 0.091 0.000 1.306 113 L HN 0.406 nan 8.230 nan 0.000 0.430 114 V N 0.438 120.503 119.914 0.252 0.000 3.007 114 V HA 0.882 5.002 4.120 -0.000 0.000 0.311 114 V C -1.142 175.085 176.094 0.221 0.000 1.120 114 V CA -0.666 61.780 62.300 0.243 0.000 0.980 114 V CB 2.140 34.100 31.823 0.228 0.000 1.033 114 V HN 0.536 nan 8.190 nan 0.000 0.429 115 V N 1.979 121.997 119.914 0.173 0.000 3.178 115 V HA 1.023 5.143 4.120 -0.000 0.000 0.302 115 V C 0.178 176.296 176.094 0.039 0.000 1.262 115 V CA 0.684 63.017 62.300 0.055 0.000 1.030 115 V CB 1.862 33.651 31.823 -0.058 0.000 1.074 115 V HN 2.713 nan 8.190 nan 0.000 0.438 116 G N 4.195 112.985 108.800 -0.016 0.000 2.587 116 G HA2 0.052 4.012 3.960 -0.000 0.000 0.686 116 G HA3 0.052 4.012 3.960 -0.000 0.000 0.686 116 G C -3.081 171.829 174.900 0.016 0.000 1.236 116 G CA -0.302 44.804 45.100 0.010 0.000 0.820 116 G HN 0.880 nan 8.290 nan 0.000 0.645 117 P HA 0.544 nan 4.420 nan 0.000 0.281 117 P C 0.033 177.359 177.300 0.044 0.000 1.252 117 P CA -0.005 63.139 63.100 0.073 0.000 0.778 117 P CB 1.420 33.219 31.700 0.166 0.000 0.895 118 V N 0.308 120.262 119.914 0.066 0.000 3.078 118 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 118 V C -2.978 173.241 176.094 0.209 0.000 1.138 118 V CA -3.347 59.021 62.300 0.113 0.000 1.007 118 V CB 1.503 33.333 31.823 0.011 0.000 1.045 118 V HN 0.209 nan 8.190 nan 0.000 0.432 119 P HA 0.157 nan 4.420 nan 0.000 0.262 119 P C 0.962 178.400 177.300 0.230 0.000 1.182 119 P CA 0.954 64.175 63.100 0.202 0.000 0.761 119 P CB 0.711 32.496 31.700 0.142 0.000 0.795 120 G N 3.584 112.507 108.800 0.205 0.000 2.408 120 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.215 120 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.215 120 G C 1.149 176.199 174.900 0.250 0.000 1.156 120 G CA 0.192 45.473 45.100 0.303 0.000 0.793 120 G HN 0.425 nan 8.290 nan 0.000 0.535 121 K N 0.055 120.548 120.400 0.154 0.000 2.211 121 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 121 K C 2.211 178.771 176.600 -0.067 0.000 1.047 121 K CA 1.364 57.668 56.287 0.029 0.000 0.935 121 K CB 0.017 32.525 32.500 0.014 0.000 0.728 121 K HN 0.252 nan 8.250 nan 0.000 0.452 122 K N -0.537 119.774 120.400 -0.147 0.000 2.335 122 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 122 K C 0.195 176.436 176.600 -0.599 0.000 1.058 122 K CA 0.535 56.560 56.287 -0.435 0.000 0.988 122 K CB 0.526 32.631 32.500 -0.660 0.000 0.880 122 K HN -0.002 nan 8.250 nan 0.000 0.513 123 Y N 0.543 120.888 120.300 0.076 0.000 2.716 123 Y HA 0.231 4.780 4.550 -0.000 0.000 0.260 123 Y C 1.172 177.137 175.900 0.108 0.000 1.141 123 Y CA -0.289 57.858 58.100 0.078 0.000 1.168 123 Y CB 0.327 38.827 38.460 0.068 0.000 1.189 123 Y HN 0.077 nan 8.280 nan 0.000 0.549 124 S N -0.940 114.881 115.700 0.203 0.000 2.442 124 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 124 S C 0.650 175.346 174.600 0.161 0.000 1.007 124 S CA 0.787 59.113 58.200 0.210 0.000 0.965 124 S CB 0.139 63.420 63.200 0.135 0.000 0.773 124 S HN 0.576 nan 8.310 nan 0.000 0.504 125 E N 0.067 120.350 120.200 0.138 0.000 2.210 125 E HA 0.618 4.968 4.350 -0.000 0.000 0.266 125 E C -1.342 175.347 176.600 0.149 0.000 0.883 125 E CA -0.657 55.807 56.400 0.107 0.000 0.761 125 E CB 1.222 30.959 29.700 0.061 0.000 1.156 125 E HN 0.289 nan 8.360 nan 0.000 0.412 126 M N 2.928 122.599 119.600 0.119 0.000 2.457 126 M HA 0.421 4.901 4.480 -0.000 0.000 0.300 126 M C -1.261 175.090 176.300 0.085 0.000 1.141 126 M CA -1.116 54.274 55.300 0.151 0.000 0.901 126 M CB 2.428 35.142 32.600 0.191 0.000 1.687 126 M HN 0.228 nan 8.290 nan 0.000 0.449 127 V N 2.862 122.843 119.914 0.112 0.000 2.459 127 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 127 V C -0.650 175.453 176.094 0.014 0.000 1.029 127 V CA -0.750 61.571 62.300 0.036 0.000 0.874 127 V CB 1.961 33.807 31.823 0.038 0.000 0.985 127 V HN 0.640 nan 8.190 nan 0.000 0.438 128 V N 6.714 126.527 119.914 -0.167 0.000 2.407 128 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 128 V C -2.384 173.501 176.094 -0.348 0.000 1.018 128 V CA -1.805 60.240 62.300 -0.425 0.000 0.842 128 V CB 2.103 33.529 31.823 -0.662 0.000 0.996 128 V HN 0.744 nan 8.190 nan 0.000 0.426 129 P HA 0.442 nan 4.420 nan 0.000 0.281 129 P C -0.819 176.279 177.300 -0.336 0.000 1.286 129 P CA 0.029 62.980 63.100 -0.248 0.000 0.772 129 P CB 1.102 32.727 31.700 -0.125 0.000 0.862 130 I N 4.113 124.368 120.570 -0.525 0.000 2.474 130 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 130 I C -0.037 175.833 176.117 -0.411 0.000 1.005 130 I CA -1.243 59.720 61.300 -0.560 0.000 1.113 130 I CB 2.229 39.660 38.000 -0.949 0.000 1.289 130 I HN 0.160 nan 8.210 nan 0.000 0.436 131 L N 6.421 127.549 121.223 -0.158 0.000 2.280 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 131 L C 0.312 177.174 176.870 -0.014 0.000 1.023 131 L CA -0.025 54.786 54.840 -0.048 0.000 0.819 131 L CB 1.199 43.228 42.059 -0.050 0.000 1.212 131 L HN 0.715 nan 8.230 nan 0.000 0.420 132 S N 6.404 122.132 115.700 0.047 0.000 2.585 132 S HA 0.609 5.079 4.470 -0.000 0.000 0.273 132 S C -2.448 171.930 174.600 -0.370 0.000 1.339 132 S CA -0.866 57.173 58.200 -0.269 0.000 1.028 132 S CB 0.495 63.636 63.200 -0.098 0.000 0.906 132 S HN 0.653 nan 8.310 nan 0.000 0.528 133 P HA 0.372 nan 4.420 nan 0.000 0.280 133 P C -1.349 175.790 177.300 -0.269 0.000 1.272 133 P CA -0.368 62.505 63.100 -0.377 0.000 0.819 133 P CB 0.683 32.129 31.700 -0.423 0.000 1.122 134 D N 0.602 120.894 120.400 -0.180 0.000 2.453 134 D HA 0.297 4.936 4.640 -0.000 0.000 0.238 134 D C -1.843 174.357 176.300 -0.166 0.000 1.088 134 D CA -2.688 51.231 54.000 -0.135 0.000 0.854 134 D CB 0.864 41.627 40.800 -0.062 0.000 1.076 134 D HN -0.036 nan 8.370 nan 0.000 0.533 135 P HA -0.196 nan 4.420 nan 0.000 0.217 135 P C 0.992 178.204 177.300 -0.148 0.000 1.151 135 P CA 1.767 64.662 63.100 -0.341 0.000 0.849 135 P CB 0.272 31.432 31.700 -0.900 0.000 0.787 136 A N -0.405 122.380 122.820 -0.059 0.000 1.898 136 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 136 A C 1.819 179.399 177.584 -0.007 0.000 1.181 136 A CA 1.564 53.608 52.037 0.013 0.000 0.620 136 A CB -0.819 18.218 19.000 0.062 0.000 0.819 136 A HN 0.201 nan 8.150 nan 0.000 0.442 137 K N -0.449 119.937 120.400 -0.024 0.000 2.410 137 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 137 K C -0.230 176.349 176.600 -0.034 0.000 1.023 137 K CA -0.084 56.190 56.287 -0.022 0.000 1.149 137 K CB 0.137 32.625 32.500 -0.020 0.000 0.859 137 K HN 0.385 nan 8.250 nan 0.000 0.514 138 N N 0.863 119.534 118.700 -0.047 0.000 2.537 138 N HA 0.067 4.807 4.740 -0.000 0.000 0.281 138 N C -0.207 175.274 175.510 -0.049 0.000 1.097 138 N CA -0.195 52.825 53.050 -0.050 0.000 0.964 138 N CB 1.284 39.729 38.487 -0.070 0.000 1.588 138 N HN -0.253 nan 8.380 nan 0.000 0.511 139 K N 1.773 122.157 120.400 -0.027 0.000 2.365 139 K HA 0.149 4.468 4.320 -0.000 0.000 0.197 139 K C 0.901 177.495 176.600 -0.010 0.000 1.042 139 K CA 0.326 56.603 56.287 -0.016 0.000 0.987 139 K CB 0.051 32.550 32.500 -0.003 0.000 0.779 139 K HN 0.498 nan 8.250 nan 0.000 0.484 140 N N 1.217 119.907 118.700 -0.017 0.000 2.520 140 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 140 N C 0.439 175.941 175.510 -0.012 0.000 1.068 140 N CA 0.377 53.421 53.050 -0.010 0.000 0.911 140 N CB 0.341 38.818 38.487 -0.016 0.000 0.961 140 N HN 0.012 nan 8.380 nan 0.000 0.446 141 V N -0.944 118.952 119.914 -0.031 0.000 2.925 141 V HA 0.574 4.694 4.120 -0.000 0.000 0.311 141 V C -0.892 175.191 176.094 -0.019 0.000 1.104 141 V CA -0.586 61.703 62.300 -0.017 0.000 0.954 141 V CB 2.387 34.143 31.823 -0.111 0.000 1.022 141 V HN 0.040 nan 8.190 nan 0.000 0.427 142 S N 3.769 119.528 115.700 0.099 0.000 2.704 142 S HA 0.670 5.139 4.470 -0.000 0.000 0.296 142 S C -1.397 173.185 174.600 -0.030 0.000 1.138 142 S CA -0.518 57.661 58.200 -0.036 0.000 0.875 142 S CB 1.553 64.784 63.200 0.052 0.000 1.151 142 S HN 0.671 nan 8.310 nan 0.000 0.500 143 Y N 2.221 122.578 120.300 0.095 0.000 2.644 143 Y HA 0.447 4.997 4.550 -0.000 0.000 0.354 143 Y C 0.260 176.141 175.900 -0.032 0.000 1.166 143 Y CA 0.161 58.295 58.100 0.055 0.000 1.591 143 Y CB -0.600 37.874 38.460 0.023 0.000 1.346 143 Y HN 0.298 nan 8.280 nan 0.000 0.497 144 L N 1.382 122.579 121.223 -0.044 0.000 2.389 144 L HA 0.509 4.849 4.340 -0.000 0.000 0.249 144 L C -0.529 176.076 176.870 -0.442 0.000 1.083 144 L CA -1.513 53.130 54.840 -0.328 0.000 0.876 144 L CB 2.206 43.899 42.059 -0.610 0.000 1.489 144 L HN 0.135 nan 8.230 nan 0.000 0.412 145 K N 0.840 120.992 120.400 -0.414 0.000 2.267 145 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 145 K C -1.792 174.588 176.600 -0.368 0.000 1.078 145 K CA -0.294 55.831 56.287 -0.270 0.000 0.903 145 K CB 0.428 32.835 32.500 -0.154 0.000 1.111 145 K HN 0.291 nan 8.250 nan 0.000 0.475 146 Y N 4.742 125.011 120.300 -0.052 0.000 2.387 146 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 146 Y C -1.920 173.868 175.900 -0.186 0.000 1.067 146 Y CA -2.476 55.566 58.100 -0.097 0.000 1.114 146 Y CB 1.210 39.607 38.460 -0.106 0.000 1.208 146 Y HN 0.561 nan 8.280 nan 0.000 0.458 147 P HA 0.375 nan 4.420 nan 0.000 0.279 147 P C -0.816 176.203 177.300 -0.468 0.000 1.252 147 P CA -0.119 62.815 63.100 -0.277 0.000 0.811 147 P CB 1.830 33.357 31.700 -0.289 0.000 1.035 148 I N 1.937 122.164 120.570 -0.571 0.000 2.499 148 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 148 I C -0.653 175.144 176.117 -0.533 0.000 1.048 148 I CA -0.899 60.119 61.300 -0.471 0.000 1.062 148 I CB 1.588 39.441 38.000 -0.245 0.000 1.238 148 I HN 0.256 nan 8.210 nan 0.000 0.426 149 Y N 5.953 126.269 120.300 0.027 0.000 2.360 149 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 149 Y C -0.445 175.536 175.900 0.135 0.000 1.039 149 Y CA -0.867 57.267 58.100 0.057 0.000 1.109 149 Y CB 1.537 40.007 38.460 0.016 0.000 1.201 149 Y HN 0.371 nan 8.280 nan 0.000 0.458 150 F N 1.250 121.271 119.950 0.117 0.000 2.576 150 F HA 0.886 5.413 4.527 -0.000 0.000 0.313 150 F C -0.618 175.209 175.800 0.046 0.000 1.078 150 F CA -1.160 56.875 58.000 0.058 0.000 0.921 150 F CB 2.260 41.265 39.000 0.008 0.000 1.232 150 F HN 0.523 nan 8.300 nan 0.000 0.459 151 G N 1.925 110.052 108.800 -1.121 0.000 2.740 151 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 151 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 151 G C -1.499 172.728 174.900 -1.121 0.000 1.439 151 G CA -0.498 44.034 45.100 -0.947 0.000 1.066 151 G HN 1.070 nan 8.290 nan 0.000 0.527 152 G N -0.145 108.053 108.800 -1.002 0.000 2.563 152 G HA2 0.599 4.559 3.960 -0.000 0.000 0.302 152 G HA3 0.599 4.559 3.960 -0.000 0.000 0.302 152 G C -1.402 173.417 174.900 -0.135 0.000 1.301 152 G CA -0.796 44.100 45.100 -0.340 0.000 0.965 152 G HN 0.775 nan 8.290 nan 0.000 0.480 153 N N -0.784 117.936 118.700 0.034 0.000 2.329 153 N HA 0.682 5.422 4.740 -0.000 0.000 0.282 153 N C -0.707 174.755 175.510 -0.081 0.000 1.198 153 N CA -0.880 52.177 53.050 0.012 0.000 0.790 153 N CB 1.898 40.312 38.487 -0.122 0.000 1.579 153 N HN 0.666 nan 8.380 nan 0.000 0.475 154 R N 1.988 122.410 120.500 -0.130 0.000 2.548 154 R HA 0.726 5.066 4.340 -0.000 0.000 0.280 154 R C -0.795 175.383 176.300 -0.203 0.000 1.061 154 R CA -0.503 55.469 56.100 -0.213 0.000 0.915 154 R CB 0.836 30.921 30.300 -0.360 0.000 1.210 154 R HN 0.826 nan 8.270 nan 0.000 0.442 155 G N 2.492 111.187 108.800 -0.175 0.000 2.650 155 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 155 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 155 G C -1.106 173.786 174.900 -0.013 0.000 1.205 155 G CA -1.033 44.009 45.100 -0.096 0.000 0.781 155 G HN 0.693 nan 8.290 nan 0.000 0.648 156 R N 0.279 120.773 120.500 -0.009 0.000 2.543 156 R HA 0.480 4.820 4.340 -0.000 0.000 0.277 156 R C 1.357 177.639 176.300 -0.030 0.000 1.074 156 R CA 0.398 56.482 56.100 -0.027 0.000 1.076 156 R CB 0.608 30.880 30.300 -0.047 0.000 0.993 156 R HN 0.929 nan 8.270 nan 0.000 0.459 157 G N 1.228 109.908 108.800 -0.200 0.000 2.621 157 G HA2 0.189 4.149 3.960 -0.000 0.000 0.271 157 G HA3 0.189 4.149 3.960 -0.000 0.000 0.271 157 G C 0.865 175.552 174.900 -0.355 0.000 1.236 157 G CA -0.674 44.125 45.100 -0.502 0.000 0.958 157 G HN 0.481 nan 8.290 nan 0.000 0.512 158 L N -0.848 120.171 121.223 -0.340 0.000 2.253 158 L HA 0.194 4.534 4.340 -0.000 0.000 0.205 158 L C 0.752 177.464 176.870 -0.264 0.000 1.078 158 L CA 0.447 55.149 54.840 -0.231 0.000 0.805 158 L CB -0.581 41.384 42.059 -0.157 0.000 0.963 158 L HN 0.364 nan 8.230 nan 0.000 0.459 159 V N -4.086 115.637 119.914 -0.319 0.000 2.823 159 V HA 0.497 4.616 4.120 -0.000 0.000 0.312 159 V C -0.727 175.151 176.094 -0.360 0.000 1.072 159 V CA -1.087 61.054 62.300 -0.264 0.000 0.937 159 V CB 1.491 33.230 31.823 -0.141 0.000 1.013 159 V HN -0.033 nan 8.190 nan 0.000 0.430 160 Y N 2.732 122.967 120.300 -0.107 0.000 2.340 160 Y HA 0.449 4.999 4.550 -0.000 0.000 0.327 160 Y C -1.296 174.460 175.900 -0.240 0.000 1.321 160 Y CA -1.368 56.621 58.100 -0.184 0.000 1.433 160 Y CB 0.454 38.823 38.460 -0.151 0.000 1.373 160 Y HN 0.418 nan 8.280 nan 0.000 0.538 161 P HA -0.178 nan 4.420 nan 0.000 0.215 161 P C 0.702 177.939 177.300 -0.106 0.000 1.157 161 P CA 2.040 65.018 63.100 -0.203 0.000 0.868 161 P CB 0.055 31.561 31.700 -0.325 0.000 0.788 162 D N -1.619 118.733 120.400 -0.080 0.000 2.371 162 D HA 0.020 4.660 4.640 -0.000 0.000 0.234 162 D C 1.417 177.700 176.300 -0.029 0.000 1.049 162 D CA 0.883 54.849 54.000 -0.057 0.000 0.907 162 D CB -0.913 39.850 40.800 -0.061 0.000 0.891 162 D HN 0.294 nan 8.370 nan 0.000 0.531 163 G N -0.033 108.759 108.800 -0.013 0.000 2.241 163 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.244 163 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.244 163 G C 0.318 175.230 174.900 0.020 0.000 0.998 163 G CA 0.116 45.210 45.100 -0.009 0.000 0.621 163 G HN 0.486 nan 8.290 nan 0.000 0.519 164 K N 1.007 121.446 120.400 0.064 0.000 2.380 164 K HA 0.358 4.677 4.320 -0.000 0.000 0.267 164 K C 0.472 177.192 176.600 0.199 0.000 0.990 164 K CA 0.115 56.464 56.287 0.103 0.000 0.946 164 K CB 0.412 32.954 32.500 0.070 0.000 0.937 164 K HN 0.077 nan 8.250 nan 0.000 0.491 165 K N 0.954 121.435 120.400 0.136 0.000 2.090 165 K HA 0.188 4.508 4.320 -0.000 0.000 0.249 165 K C 0.262 177.010 176.600 0.247 0.000 0.995 165 K CA -0.391 55.950 56.287 0.090 0.000 0.914 165 K CB 1.552 34.016 32.500 -0.059 0.000 1.057 165 K HN 0.774 nan 8.250 nan 0.000 0.462 166 S N -0.081 115.689 115.700 0.118 0.000 2.730 166 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 166 S C 0.714 175.444 174.600 0.215 0.000 1.153 166 S CA -0.697 57.617 58.200 0.191 0.000 0.995 166 S CB 0.736 63.902 63.200 -0.056 0.000 1.058 166 S HN 0.625 nan 8.310 nan 0.000 0.552 167 N N 0.078 118.902 118.700 0.206 0.000 2.362 167 N HA -0.014 4.725 4.740 -0.000 0.000 0.204 167 N C -0.161 175.440 175.510 0.152 0.000 1.166 167 N CA -0.019 53.152 53.050 0.202 0.000 0.831 167 N CB -0.766 37.775 38.487 0.090 0.000 1.008 167 N HN 0.613 nan 8.380 nan 0.000 0.472 168 N N 0.524 119.294 118.700 0.117 0.000 2.671 168 N HA 0.098 4.838 4.740 -0.000 0.000 0.303 168 N C -1.126 174.427 175.510 0.072 0.000 1.351 168 N CA -0.156 52.937 53.050 0.072 0.000 0.991 168 N CB 0.113 38.615 38.487 0.025 0.000 1.307 168 N HN 0.333 nan 8.380 nan 0.000 0.512 169 T N -3.070 111.569 114.554 0.141 0.000 2.739 169 T HA 0.443 4.793 4.350 -0.000 0.000 0.303 169 T C 0.025 174.844 174.700 0.199 0.000 1.389 169 T CA -0.842 61.320 62.100 0.103 0.000 1.001 169 T CB 0.553 69.427 68.868 0.010 0.000 1.436 169 T HN -0.037 nan 8.240 nan 0.000 0.500 170 I N 0.797 121.437 120.570 0.117 0.000 2.779 170 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 170 I C -0.711 175.504 176.117 0.164 0.000 1.134 170 I CA -0.403 60.990 61.300 0.155 0.000 1.398 170 I CB 0.280 38.321 38.000 0.070 0.000 1.404 170 I HN 0.539 nan 8.210 nan 0.000 0.587 171 Y N 3.077 123.396 120.300 0.031 0.000 2.376 171 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 171 Y C -0.386 175.532 175.900 0.029 0.000 0.965 171 Y CA -0.959 57.160 58.100 0.033 0.000 1.078 171 Y CB 1.525 40.013 38.460 0.047 0.000 1.193 171 Y HN 0.513 nan 8.280 nan 0.000 0.452 172 N N 0.945 119.692 118.700 0.078 0.000 2.404 172 N HA 0.722 5.462 4.740 -0.000 0.000 0.297 172 N C -0.979 174.569 175.510 0.063 0.000 1.163 172 N CA -1.024 52.061 53.050 0.058 0.000 0.864 172 N CB 1.310 39.804 38.487 0.013 0.000 1.247 172 N HN 0.650 nan 8.380 nan 0.000 0.510 173 A N 0.185 123.036 122.820 0.052 0.000 2.477 173 A HA 0.257 4.577 4.320 -0.000 0.000 0.246 173 A C 1.252 178.855 177.584 0.031 0.000 1.078 173 A CA -0.087 51.977 52.037 0.045 0.000 0.770 173 A CB -0.162 18.858 19.000 0.033 0.000 1.011 173 A HN 0.826 nan 8.150 nan 0.000 0.494 174 S N 2.492 118.211 115.700 0.033 0.000 2.335 174 S HA 0.279 4.749 4.470 -0.000 0.000 0.217 174 S C 1.033 175.642 174.600 0.015 0.000 1.032 174 S CA 0.876 59.089 58.200 0.021 0.000 0.985 174 S CB -0.479 62.736 63.200 0.025 0.000 0.896 174 S HN 1.641 nan 8.310 nan 0.000 0.445 175 A N 1.019 123.849 122.820 0.016 0.000 2.288 175 A HA 0.865 5.185 4.320 -0.000 0.000 0.328 175 A C -0.206 177.385 177.584 0.011 0.000 1.123 175 A CA -0.489 51.555 52.037 0.012 0.000 0.861 175 A CB 1.014 20.020 19.000 0.011 0.000 1.272 175 A HN 0.952 nan 8.150 nan 0.000 0.490 176 A N -0.305 122.519 122.820 0.008 0.000 2.276 176 A HA 0.795 5.115 4.320 -0.000 0.000 0.316 176 A C 0.460 178.047 177.584 0.005 0.000 1.229 176 A CA 0.344 52.385 52.037 0.007 0.000 0.851 176 A CB 0.359 19.362 19.000 0.005 0.000 1.165 176 A HN 2.308 nan 8.150 nan 0.000 0.513 177 G N 1.080 109.883 108.800 0.005 0.000 2.512 177 G HA2 0.440 4.400 3.960 -0.000 0.000 0.186 177 G HA3 0.440 4.400 3.960 -0.000 0.000 0.186 177 G C -1.173 173.728 174.900 0.001 0.000 1.189 177 G CA -0.334 44.768 45.100 0.003 0.000 0.994 177 G HN 0.791 nan 8.290 nan 0.000 0.506 178 K N 0.587 120.987 120.400 -0.000 0.000 2.323 178 K HA 0.563 4.883 4.320 -0.000 0.000 0.259 178 K C -0.344 176.253 176.600 -0.005 0.000 0.947 178 K CA -0.776 55.509 56.287 -0.003 0.000 0.819 178 K CB 1.383 33.881 32.500 -0.004 0.000 1.109 178 K HN 0.342 nan 8.250 nan 0.000 0.429 179 I N 6.684 127.249 120.570 -0.009 0.000 2.800 179 I HA -0.106 4.064 4.170 -0.000 0.000 0.309 179 I C 1.733 177.840 176.117 -0.017 0.000 1.182 179 I CA -0.190 61.101 61.300 -0.015 0.000 1.794 179 I CB -0.041 37.944 38.000 -0.025 0.000 1.548 179 I HN 0.559 nan 8.210 nan 0.000 0.850 180 V N 3.271 123.178 119.914 -0.011 0.000 2.358 180 V HA 0.062 4.182 4.120 -0.000 0.000 0.246 180 V C 0.992 177.077 176.094 -0.014 0.000 1.047 180 V CA 1.178 63.472 62.300 -0.010 0.000 1.035 180 V CB -0.588 31.233 31.823 -0.005 0.000 0.658 180 V HN 0.642 nan 8.190 nan 0.000 0.452 181 A N -0.629 122.182 122.820 -0.015 0.000 2.572 181 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 181 A C -1.062 176.506 177.584 -0.026 0.000 1.072 181 A CA -0.625 51.401 52.037 -0.018 0.000 0.691 181 A CB 1.674 20.669 19.000 -0.007 0.000 1.291 181 A HN 0.341 nan 8.150 nan 0.000 0.404 182 I N 1.919 122.465 120.570 -0.039 0.000 2.512 182 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 182 I C -0.064 176.037 176.117 -0.028 0.000 1.069 182 I CA -0.316 60.946 61.300 -0.063 0.000 1.056 182 I CB 2.506 40.412 38.000 -0.155 0.000 1.229 182 I HN 0.862 nan 8.210 nan 0.000 0.429 183 T N 2.230 116.803 114.554 0.032 0.000 2.901 183 T HA 0.793 5.143 4.350 -0.000 0.000 0.293 183 T C -0.336 174.475 174.700 0.184 0.000 1.084 183 T CA -0.862 61.286 62.100 0.079 0.000 1.008 183 T CB 1.993 70.893 68.868 0.054 0.000 1.170 183 T HN 0.576 nan 8.240 nan 0.000 0.509 184 A N 1.693 124.617 122.820 0.173 0.000 2.454 184 A HA 0.493 4.812 4.320 -0.000 0.000 0.260 184 A C 1.227 178.859 177.584 0.081 0.000 1.106 184 A CA -0.635 51.506 52.037 0.173 0.000 0.780 184 A CB -0.170 18.891 19.000 0.101 0.000 1.044 184 A HN 1.075 nan 8.150 nan 0.000 0.498 185 L N 2.691 123.939 121.223 0.042 0.000 2.353 185 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 185 L C 0.832 177.695 176.870 -0.012 0.000 1.133 185 L CA 2.098 56.942 54.840 0.007 0.000 0.798 185 L CB -0.090 41.950 42.059 -0.032 0.000 0.922 185 L HN 0.699 nan 8.230 nan 0.000 0.445 186 S N -1.405 114.282 115.700 -0.023 0.000 2.599 186 S HA 0.212 4.682 4.470 -0.000 0.000 0.269 186 S C 0.518 175.107 174.600 -0.018 0.000 1.135 186 S CA -0.629 57.557 58.200 -0.022 0.000 1.027 186 S CB 0.511 63.687 63.200 -0.039 0.000 1.129 186 S HN 0.374 nan 8.310 nan 0.000 0.458 187 E N 2.680 122.880 120.200 -0.001 0.000 2.267 187 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 187 E C 1.428 178.026 176.600 -0.003 0.000 0.998 187 E CA 0.862 57.266 56.400 0.006 0.000 0.830 187 E CB 0.145 29.851 29.700 0.011 0.000 0.751 187 E HN 0.446 nan 8.360 nan 0.000 0.491 188 K N 0.184 120.578 120.400 -0.011 0.000 2.202 188 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 188 K C 1.459 178.045 176.600 -0.024 0.000 1.051 188 K CA 0.623 56.902 56.287 -0.013 0.000 0.977 188 K CB 0.370 32.864 32.500 -0.011 0.000 0.792 188 K HN -0.077 nan 8.250 nan 0.000 0.469 189 K N 0.315 120.694 120.400 -0.036 0.000 2.387 189 K HA 0.202 4.521 4.320 -0.000 0.000 0.203 189 K C 0.631 177.179 176.600 -0.087 0.000 1.030 189 K CA 0.303 56.560 56.287 -0.051 0.000 1.099 189 K CB 1.284 33.758 32.500 -0.044 0.000 0.863 189 K HN 0.318 nan 8.250 nan 0.000 0.529 190 G N 0.631 109.367 108.800 -0.106 0.000 2.545 190 G HA2 0.113 4.073 3.960 -0.000 0.000 0.216 190 G HA3 0.113 4.073 3.960 -0.000 0.000 0.216 190 G C 0.026 174.757 174.900 -0.282 0.000 1.314 190 G CA -0.117 44.862 45.100 -0.202 0.000 0.906 190 G HN 0.614 nan 8.290 nan 0.000 0.563 191 G N -2.670 105.816 108.800 -0.523 0.000 2.730 191 G HA2 0.461 4.421 3.960 -0.000 0.000 0.686 191 G HA3 0.461 4.421 3.960 -0.000 0.000 0.686 191 G C -0.697 173.851 174.900 -0.587 0.000 1.343 191 G CA 0.267 45.058 45.100 -0.516 0.000 0.826 191 G HN 1.860 nan 8.290 nan 0.000 0.582 192 F N -0.127 119.785 119.950 -0.064 0.000 2.599 192 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 192 F C 0.423 176.203 175.800 -0.033 0.000 1.076 192 F CA -1.259 56.714 58.000 -0.046 0.000 0.937 192 F CB 2.482 41.451 39.000 -0.052 0.000 1.282 192 F HN 0.481 nan 8.300 nan 0.000 0.460 193 E N 1.727 122.054 120.200 0.212 0.000 2.675 193 E HA 0.343 4.693 4.350 -0.000 0.000 0.236 193 E C -1.393 175.250 176.600 0.071 0.000 1.059 193 E CA -0.346 56.119 56.400 0.107 0.000 0.775 193 E CB 1.938 31.683 29.700 0.075 0.000 1.356 193 E HN 0.222 nan 8.360 nan 0.000 0.403 194 V N 2.580 122.531 119.914 0.062 0.000 2.372 194 V HA 0.086 4.206 4.120 -0.000 0.000 0.261 194 V C 0.378 176.486 176.094 0.022 0.000 1.055 194 V CA -0.149 62.163 62.300 0.020 0.000 0.930 194 V CB 0.814 32.643 31.823 0.010 0.000 1.031 194 V HN 0.475 nan 8.190 nan 0.000 0.479 195 S N 6.401 122.108 115.700 0.012 0.000 2.565 195 S HA 0.666 5.135 4.470 -0.000 0.000 0.274 195 S C -0.169 174.435 174.600 0.007 0.000 1.309 195 S CA -0.270 57.938 58.200 0.012 0.000 1.043 195 S CB 0.765 63.970 63.200 0.009 0.000 0.939 195 S HN 0.536 nan 8.310 nan 0.000 0.504 196 I N 1.595 122.171 120.570 0.010 0.000 2.686 196 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 196 I C -0.205 175.916 176.117 0.007 0.000 1.114 196 I CA -0.598 60.706 61.300 0.008 0.000 1.038 196 I CB 2.254 40.260 38.000 0.011 0.000 1.238 196 I HN 0.556 nan 8.210 nan 0.000 0.420 197 E N 5.466 125.668 120.200 0.004 0.000 2.191 197 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 197 E C -1.059 175.543 176.600 0.004 0.000 0.972 197 E CA -0.670 55.732 56.400 0.004 0.000 0.804 197 E CB 1.467 31.168 29.700 0.002 0.000 1.110 197 E HN 0.426 nan 8.360 nan 0.000 0.394 198 K N 1.900 122.302 120.400 0.004 0.000 2.090 198 K HA 0.358 4.678 4.320 -0.000 0.000 0.249 198 K C 0.512 177.114 176.600 0.002 0.000 0.995 198 K CA -0.045 56.245 56.287 0.004 0.000 0.914 198 K CB 1.126 33.629 32.500 0.004 0.000 1.057 198 K HN 0.593 nan 8.250 nan 0.000 0.462 199 A N 1.470 124.291 122.820 0.002 0.000 2.248 199 A HA -0.086 4.234 4.320 -0.000 0.000 0.210 199 A C 0.651 178.236 177.584 0.001 0.000 1.174 199 A CA 0.964 53.002 52.037 0.001 0.000 0.750 199 A CB -0.421 18.580 19.000 0.001 0.000 0.780 199 A HN 0.624 nan 8.150 nan 0.000 0.478 200 N N -0.608 118.093 118.700 0.002 0.000 2.235 200 N HA 0.147 4.887 4.740 -0.000 0.000 0.209 200 N C 1.166 176.677 175.510 0.002 0.000 1.122 200 N CA 0.778 53.828 53.050 0.002 0.000 0.845 200 N CB 0.589 39.077 38.487 0.002 0.000 1.004 200 N HN 0.546 nan 8.380 nan 0.000 0.499 201 G N 1.432 110.233 108.800 0.002 0.000 2.189 201 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 201 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 201 G C -0.093 174.809 174.900 0.002 0.000 0.975 201 G CA 0.324 45.425 45.100 0.002 0.000 0.644 201 G HN 0.469 nan 8.290 nan 0.000 0.537 202 E N -0.236 119.966 120.200 0.003 0.000 2.354 202 E HA 0.461 4.811 4.350 -0.000 0.000 0.269 202 E C -0.107 176.496 176.600 0.005 0.000 1.036 202 E CA -0.538 55.864 56.400 0.004 0.000 0.876 202 E CB 1.970 31.672 29.700 0.004 0.000 1.009 202 E HN 0.098 nan 8.360 nan 0.000 0.416 203 V N 3.656 123.573 119.914 0.006 0.000 2.328 203 V HA 0.163 4.283 4.120 -0.000 0.000 0.278 203 V C -0.100 176.000 176.094 0.010 0.000 1.021 203 V CA -0.704 61.600 62.300 0.007 0.000 0.838 203 V CB 0.875 32.702 31.823 0.006 0.000 0.999 203 V HN 0.472 nan 8.190 nan 0.000 0.447 204 V N 3.867 123.788 119.914 0.012 0.000 2.435 204 V HA 0.760 4.880 4.120 -0.000 0.000 0.290 204 V C -0.293 175.814 176.094 0.020 0.000 1.030 204 V CA -0.656 61.654 62.300 0.015 0.000 0.881 204 V CB 1.540 33.372 31.823 0.015 0.000 0.983 204 V HN 0.405 nan 8.190 nan 0.000 0.445 205 V N 3.543 123.472 119.914 0.025 0.000 2.483 205 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 205 V C -0.758 175.363 176.094 0.045 0.000 1.035 205 V CA -0.259 62.060 62.300 0.033 0.000 0.896 205 V CB 1.747 33.589 31.823 0.031 0.000 0.986 205 V HN 0.991 nan 8.190 nan 0.000 0.447 206 D N 3.576 124.011 120.400 0.058 0.000 2.440 206 D HA 0.346 4.986 4.640 -0.000 0.000 0.239 206 D C -0.205 176.154 176.300 0.097 0.000 1.084 206 D CA -0.443 53.607 54.000 0.083 0.000 0.843 206 D CB 1.301 42.158 40.800 0.096 0.000 1.097 206 D HN 0.401 nan 8.370 nan 0.000 0.531 207 K N 1.850 122.307 120.400 0.096 0.000 2.368 207 K HA 0.394 4.713 4.320 -0.000 0.000 0.282 207 K C 0.094 176.736 176.600 0.070 0.000 1.035 207 K CA -0.096 56.239 56.287 0.079 0.000 0.973 207 K CB 1.299 33.836 32.500 0.061 0.000 0.957 207 K HN 0.371 nan 8.250 nan 0.000 0.474 208 I N 5.963 126.529 120.570 -0.007 0.000 2.411 208 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 208 I C -1.988 173.964 176.117 -0.275 0.000 1.012 208 I CA -2.581 58.580 61.300 -0.231 0.000 1.119 208 I CB 1.739 39.673 38.000 -0.110 0.000 1.261 208 I HN 0.418 nan 8.210 nan 0.000 0.448 209 P HA 0.071 nan 4.420 nan 0.000 0.270 209 P C -0.372 176.756 177.300 -0.286 0.000 1.223 209 P CA -0.300 62.662 63.100 -0.231 0.000 0.785 209 P CB 0.879 32.501 31.700 -0.130 0.000 0.923 210 A N 1.226 123.902 122.820 -0.240 0.000 2.520 210 A HA 0.479 4.798 4.320 -0.000 0.000 0.245 210 A C 1.209 178.694 177.584 -0.166 0.000 1.072 210 A CA 1.034 52.918 52.037 -0.254 0.000 0.761 210 A CB -1.101 17.781 19.000 -0.196 0.000 1.004 210 A HN 0.839 nan 8.150 nan 0.000 0.499 211 G N 2.330 111.038 108.800 -0.153 0.000 3.154 211 G HA2 0.031 3.991 3.960 -0.000 0.000 0.114 211 G HA3 0.031 3.991 3.960 -0.000 0.000 0.114 211 G C -2.422 172.447 174.900 -0.052 0.000 2.421 211 G CA 0.162 45.216 45.100 -0.076 0.000 1.271 211 G HN 0.814 nan 8.290 nan 0.000 0.371 212 P HA 0.370 nan 4.420 nan 0.000 0.273 212 P C -1.257 176.060 177.300 0.027 0.000 1.250 212 P CA 0.202 63.304 63.100 0.004 0.000 0.793 212 P CB 0.816 32.529 31.700 0.020 0.000 1.011 213 D N 0.403 120.845 120.400 0.070 0.000 2.168 213 D HA 0.284 4.924 4.640 -0.000 0.000 0.246 213 D C -0.085 176.299 176.300 0.140 0.000 1.050 213 D CA -0.392 53.676 54.000 0.113 0.000 0.857 213 D CB 1.239 42.088 40.800 0.081 0.000 1.169 213 D HN 0.141 nan 8.370 nan 0.000 0.453 214 L N 2.560 123.911 121.223 0.213 0.000 2.410 214 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 214 L C 0.729 177.609 176.870 0.017 0.000 1.152 214 L CA 0.283 55.178 54.840 0.093 0.000 0.855 214 L CB 0.270 42.259 42.059 -0.117 0.000 1.129 214 L HN 0.429 nan 8.230 nan 0.000 0.463 215 I N 3.931 124.502 120.570 0.002 0.000 3.426 215 I HA 0.362 4.532 4.170 -0.000 0.000 0.329 215 I C -0.883 175.222 176.117 -0.020 0.000 1.553 215 I CA -0.507 60.792 61.300 -0.003 0.000 1.019 215 I CB 0.575 38.586 38.000 0.019 0.000 1.376 215 I HN 0.250 nan 8.210 nan 0.000 0.525 216 V N -0.555 119.328 119.914 -0.052 0.000 2.686 216 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 216 V C -0.261 175.781 176.094 -0.087 0.000 1.065 216 V CA -0.617 61.651 62.300 -0.054 0.000 0.894 216 V CB 1.657 33.456 31.823 -0.040 0.000 1.004 216 V HN 0.455 nan 8.190 nan 0.000 0.424 217 K N 2.489 122.850 120.400 -0.065 0.000 2.419 217 K HA 0.683 5.003 4.320 -0.000 0.000 0.246 217 K C -0.264 176.299 176.600 -0.062 0.000 1.037 217 K CA -0.825 55.419 56.287 -0.071 0.000 0.982 217 K CB 1.573 34.044 32.500 -0.049 0.000 1.283 217 K HN 0.732 nan 8.250 nan 0.000 0.500 218 E N -1.039 119.128 120.200 -0.056 0.000 2.342 218 E HA 0.177 4.527 4.350 -0.000 0.000 0.257 218 E C 0.529 177.111 176.600 -0.030 0.000 1.150 218 E CA 0.460 56.834 56.400 -0.044 0.000 0.926 218 E CB 0.914 30.590 29.700 -0.041 0.000 1.074 218 E HN 0.876 nan 8.360 nan 0.000 0.449 219 G N 1.112 109.898 108.800 -0.023 0.000 2.451 219 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.253 219 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.253 219 G C 0.504 175.395 174.900 -0.015 0.000 1.033 219 G CA 1.025 46.115 45.100 -0.016 0.000 0.633 219 G HN 0.569 nan 8.290 nan 0.000 0.537 220 Q N 1.252 121.041 119.800 -0.018 0.000 2.395 220 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 220 Q C -0.108 175.885 176.000 -0.012 0.000 1.026 220 Q CA 0.883 56.677 55.803 -0.015 0.000 0.900 220 Q CB 0.307 29.033 28.738 -0.020 0.000 1.266 220 Q HN 0.331 nan 8.270 nan 0.000 0.430 221 T N 2.501 117.050 114.554 -0.007 0.000 2.945 221 T HA 0.638 4.988 4.350 -0.000 0.000 0.286 221 T C -0.710 173.989 174.700 -0.002 0.000 1.025 221 T CA -0.452 61.645 62.100 -0.004 0.000 1.039 221 T CB 1.462 70.329 68.868 -0.003 0.000 1.068 221 T HN 0.593 nan 8.240 nan 0.000 0.497 222 V N -0.198 119.716 119.914 0.001 0.000 3.226 222 V HA 0.743 4.863 4.120 -0.000 0.000 0.304 222 V C -1.412 174.686 176.094 0.005 0.000 1.336 222 V CA -1.255 61.048 62.300 0.004 0.000 1.066 222 V CB 1.845 33.672 31.823 0.007 0.000 1.087 222 V HN 0.942 nan 8.190 nan 0.000 0.451 223 Q N 1.784 121.588 119.800 0.007 0.000 2.712 223 Q HA 0.873 5.213 4.340 -0.000 0.000 0.267 223 Q C -0.095 175.910 176.000 0.009 0.000 1.062 223 Q CA -0.615 55.192 55.803 0.007 0.000 0.888 223 Q CB 2.204 30.945 28.738 0.005 0.000 1.374 223 Q HN 1.553 nan 8.270 nan 0.000 0.498 224 A N 0.375 123.200 122.820 0.007 0.000 2.425 224 A HA 0.277 4.597 4.320 -0.000 0.000 0.249 224 A C 0.035 177.623 177.584 0.007 0.000 1.084 224 A CA 0.768 52.809 52.037 0.008 0.000 0.781 224 A CB -0.481 18.522 19.000 0.005 0.000 1.019 224 A HN 1.009 nan 8.150 nan 0.000 0.490 225 D N -0.873 119.531 120.400 0.007 0.000 2.835 225 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 225 D C 0.044 176.349 176.300 0.009 0.000 1.130 225 D CA 1.676 55.678 54.000 0.004 0.000 0.738 225 D CB -1.225 39.574 40.800 -0.002 0.000 1.090 225 D HN 0.777 nan 8.370 nan 0.000 0.433 226 Q N 0.257 120.066 119.800 0.016 0.000 2.312 226 Q HA 0.470 4.810 4.340 -0.000 0.000 0.263 226 Q C -2.464 173.555 176.000 0.032 0.000 0.995 226 Q CA -2.278 53.537 55.803 0.020 0.000 0.853 226 Q CB 1.772 30.520 28.738 0.017 0.000 1.300 226 Q HN 0.067 nan 8.270 nan 0.000 0.448 227 P HA -0.056 nan 4.420 nan 0.000 0.264 227 P C -0.255 177.079 177.300 0.056 0.000 1.193 227 P CA 0.593 63.724 63.100 0.051 0.000 0.763 227 P CB 0.625 32.350 31.700 0.043 0.000 0.810 228 L N 1.994 123.268 121.223 0.085 0.000 2.731 228 L HA 0.165 4.504 4.340 -0.000 0.000 0.240 228 L C 1.344 178.263 176.870 0.081 0.000 1.120 228 L CA 0.296 55.180 54.840 0.073 0.000 0.913 228 L CB 0.178 42.292 42.059 0.092 0.000 1.213 228 L HN 0.476 nan 8.230 nan 0.000 0.515 229 T N -3.286 111.330 114.554 0.105 0.000 2.696 229 T HA 0.348 4.698 4.350 -0.000 0.000 0.291 229 T C -0.529 174.224 174.700 0.089 0.000 1.095 229 T CA -0.872 61.290 62.100 0.104 0.000 1.026 229 T CB 2.079 71.025 68.868 0.131 0.000 1.390 229 T HN 0.062 nan 8.240 nan 0.000 0.513 230 N N 0.392 119.141 118.700 0.082 0.000 2.538 230 N HA 0.314 5.054 4.740 -0.000 0.000 0.292 230 N C -0.968 174.588 175.510 0.077 0.000 1.262 230 N CA -0.645 52.445 53.050 0.067 0.000 0.976 230 N CB 0.631 39.151 38.487 0.055 0.000 1.161 230 N HN 0.688 nan 8.380 nan 0.000 0.598 231 N N 0.352 119.088 118.700 0.061 0.000 2.609 231 N HA 0.302 5.042 4.740 -0.000 0.000 0.234 231 N C -1.771 173.771 175.510 0.053 0.000 1.001 231 N CA -2.050 51.036 53.050 0.060 0.000 0.926 231 N CB 0.873 39.387 38.487 0.046 0.000 1.130 231 N HN 0.370 nan 8.380 nan 0.000 0.510 232 P HA -0.103 nan 4.420 nan 0.000 0.226 232 P C -0.181 177.144 177.300 0.041 0.000 1.153 232 P CA 0.340 63.469 63.100 0.048 0.000 0.777 232 P CB 0.051 31.780 31.700 0.048 0.000 0.794 233 N N 1.124 119.848 118.700 0.040 0.000 2.359 233 N HA 0.002 4.742 4.740 -0.000 0.000 0.261 233 N C 0.946 176.476 175.510 0.034 0.000 1.267 233 N CA 0.362 53.431 53.050 0.032 0.000 0.864 233 N CB 0.505 39.009 38.487 0.028 0.000 1.063 233 N HN -0.102 nan 8.380 nan 0.000 0.474 234 V N 0.831 120.764 119.914 0.031 0.000 3.548 234 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 234 V C 1.141 177.253 176.094 0.030 0.000 1.446 234 V CA 0.484 62.808 62.300 0.040 0.000 1.023 234 V CB -0.289 31.565 31.823 0.052 0.000 0.820 234 V HN 0.519 nan 8.190 nan 0.000 0.438 235 G N 0.362 109.163 108.800 0.002 0.000 2.546 235 G HA2 0.653 4.613 3.960 -0.000 0.000 0.239 235 G HA3 0.653 4.613 3.960 -0.000 0.000 0.239 235 G C 0.213 175.117 174.900 0.007 0.000 1.476 235 G CA -0.012 45.067 45.100 -0.035 0.000 1.064 235 G HN 1.454 nan 8.290 nan 0.000 0.561 236 G N -2.679 106.128 108.800 0.011 0.000 2.316 236 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 236 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 236 G C -2.091 172.860 174.900 0.086 0.000 1.399 236 G CA -0.535 44.600 45.100 0.059 0.000 0.833 236 G HN 1.101 nan 8.290 nan 0.000 0.565 237 F N 0.382 120.301 119.950 -0.053 0.000 2.581 237 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 237 F C 0.041 175.797 175.800 -0.073 0.000 1.113 237 F CA 0.143 58.086 58.000 -0.095 0.000 0.935 237 F CB 2.175 41.118 39.000 -0.095 0.000 1.232 237 F HN 1.019 nan 8.300 nan 0.000 0.445 238 G N 4.074 112.179 108.800 -1.157 0.000 2.619 238 G HA2 0.575 4.535 3.960 -0.000 0.000 0.296 238 G HA3 0.575 4.535 3.960 -0.000 0.000 0.296 238 G C -2.165 172.143 174.900 -0.987 0.000 1.334 238 G CA -0.802 43.805 45.100 -0.821 0.000 0.934 238 G HN 0.658 nan 8.290 nan 0.000 0.476 239 Q N -0.905 118.591 119.800 -0.506 0.000 2.377 239 Q HA 0.731 5.071 4.340 -0.000 0.000 0.271 239 Q C -0.641 175.298 176.000 -0.102 0.000 1.077 239 Q CA -0.897 54.712 55.803 -0.324 0.000 0.820 239 Q CB 2.678 31.325 28.738 -0.151 0.000 1.347 239 Q HN 0.846 nan 8.270 nan 0.000 0.444 240 A N 1.426 124.261 122.820 0.026 0.000 2.594 240 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 240 A C -1.621 176.058 177.584 0.158 0.000 1.105 240 A CA -0.523 51.586 52.037 0.119 0.000 0.694 240 A CB 2.359 21.480 19.000 0.202 0.000 1.291 240 A HN 0.713 nan 8.150 nan 0.000 0.410 241 E N -0.356 119.907 120.200 0.105 0.000 2.390 241 E HA 0.689 5.039 4.350 -0.000 0.000 0.277 241 E C -1.244 175.352 176.600 -0.006 0.000 0.939 241 E CA -0.285 56.155 56.400 0.067 0.000 0.769 241 E CB 2.412 32.182 29.700 0.117 0.000 1.251 241 E HN 0.797 nan 8.360 nan 0.000 0.450 242 T N 0.590 115.095 114.554 -0.082 0.000 2.648 242 T HA 0.392 4.742 4.350 -0.000 0.000 0.304 242 T C -1.918 172.696 174.700 -0.144 0.000 1.312 242 T CA -0.512 61.535 62.100 -0.087 0.000 1.023 242 T CB 1.323 70.149 68.868 -0.069 0.000 1.612 242 T HN 0.593 nan 8.240 nan 0.000 0.487 243 E N 0.449 120.578 120.200 -0.119 0.000 2.429 243 E HA 0.761 5.111 4.350 -0.000 0.000 0.276 243 E C -1.443 175.086 176.600 -0.118 0.000 0.953 243 E CA -0.999 55.323 56.400 -0.129 0.000 0.787 243 E CB 2.589 32.229 29.700 -0.100 0.000 1.307 243 E HN 0.620 nan 8.360 nan 0.000 0.458 244 I N 0.916 121.416 120.570 -0.116 0.000 2.802 244 I HA 0.349 4.519 4.170 -0.000 0.000 0.298 244 I C -1.640 174.452 176.117 -0.042 0.000 1.176 244 I CA -1.162 60.068 61.300 -0.116 0.000 1.025 244 I CB 2.244 40.123 38.000 -0.202 0.000 1.243 244 I HN 0.444 nan 8.210 nan 0.000 0.424 245 V N 7.096 126.990 119.914 -0.033 0.000 2.370 245 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 245 V C -0.123 176.023 176.094 0.087 0.000 1.029 245 V CA -0.605 61.702 62.300 0.012 0.000 0.870 245 V CB 1.302 33.116 31.823 -0.016 0.000 0.984 245 V HN 0.461 nan 8.190 nan 0.000 0.451 246 L N 6.341 127.681 121.223 0.195 0.000 2.401 246 L HA 0.313 4.653 4.340 -0.000 0.000 0.283 246 L C 0.597 177.623 176.870 0.259 0.000 1.151 246 L CA 0.633 55.628 54.840 0.259 0.000 0.942 246 L CB 0.081 42.358 42.059 0.363 0.000 1.283 246 L HN 0.687 nan 8.230 nan 0.000 0.442 247 Q N 2.881 122.783 119.800 0.170 0.000 2.474 247 Q HA 0.053 4.393 4.340 -0.000 0.000 0.256 247 Q C -0.160 175.927 176.000 0.144 0.000 1.048 247 Q CA 0.313 56.186 55.803 0.117 0.000 0.922 247 Q CB 0.691 29.449 28.738 0.033 0.000 1.288 247 Q HN 0.696 nan 8.270 nan 0.000 0.484 248 N N 0.666 119.275 118.700 -0.152 0.000 2.400 248 N HA 0.184 4.924 4.740 -0.000 0.000 0.288 248 N C -2.111 173.239 175.510 -0.267 0.000 1.024 248 N CA -1.823 50.880 53.050 -0.579 0.000 0.894 248 N CB 1.348 39.259 38.487 -0.960 0.000 1.173 248 N HN 0.197 nan 8.380 nan 0.000 0.487 249 P HA -0.168 nan 4.420 nan 0.000 0.215 249 P C -0.321 176.919 177.300 -0.101 0.000 1.163 249 P CA 1.138 64.186 63.100 -0.086 0.000 0.894 249 P CB 0.141 31.816 31.700 -0.043 0.000 0.791 250 A N -0.093 122.645 122.820 -0.136 0.000 3.091 250 A HA 0.113 4.433 4.320 -0.000 0.000 0.264 250 A C 0.719 178.223 177.584 -0.134 0.000 1.673 250 A CA -0.340 51.631 52.037 -0.109 0.000 1.362 250 A CB -1.238 17.705 19.000 -0.096 0.000 1.137 250 A HN -0.000 nan 8.150 nan 0.000 0.617 251 R N 0.000 120.431 120.500 -0.116 0.000 2.786 251 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 251 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 251 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535