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 1ub7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGILALGAYV PERVMTNADF EAYLDTSDEW IVTRTGIKER RVAAEDEYTS DATA SEQUENCE DLAFKAVEDL LRRHPGALEG VDAVIVATNT PDALFPDTAA LVQARFGLKA DATA SEQUENCE FAYDLLAGXP GWIYALAQAH ALVEAGLAQK VLAVGAEALS KIIDWNDRAT DATA SEQUENCE AVLFGDGGGA AVVGKVREGY GFRSFVLGAD GTGAKELYHA CVAPRLPDGT DATA SEQUENCE SMKNRLYMNG REVFKFAVRV MNTATLEAIE KAGLTPEDIR LFVPHQANLR DATA SEQUENCE IIDAARERLG LPWERVAVNV DRYGNTSTAS IPLALKEAVD AGRIREGDHV DATA SEQUENCE LLVSFGAGLT WAAAVLTWGG A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.788 174.600 0.314 0.000 1.055 2 S CA 0.000 58.394 58.200 0.323 0.000 1.107 2 S CB 0.000 63.428 63.200 0.381 0.000 0.593 3 G N -0.233 108.641 108.800 0.124 0.000 2.788 3 G HA2 0.688 4.648 3.960 -0.000 0.000 0.293 3 G HA3 0.688 4.648 3.960 -0.000 0.000 0.293 3 G C -1.655 173.154 174.900 -0.151 0.000 1.392 3 G CA -0.945 44.066 45.100 -0.149 0.000 0.810 3 G HN 0.865 nan 8.290 nan 0.000 0.508 4 I N 1.598 121.944 120.570 -0.374 0.000 2.304 4 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 4 I C 0.958 176.835 176.117 -0.400 0.000 1.018 4 I CA -0.322 60.786 61.300 -0.321 0.000 1.260 4 I CB 1.422 39.182 38.000 -0.399 0.000 1.390 4 I HN 0.328 nan 8.210 nan 0.000 0.475 5 L N 6.258 127.318 121.223 -0.272 0.000 2.162 5 L HA 0.261 4.601 4.340 -0.000 0.000 0.205 5 L C 0.914 177.510 176.870 -0.457 0.000 1.086 5 L CA 0.426 55.084 54.840 -0.302 0.000 0.778 5 L CB -0.178 41.762 42.059 -0.199 0.000 0.928 5 L HN 0.670 nan 8.230 nan 0.000 0.446 6 A N -0.260 122.304 122.820 -0.426 0.000 2.587 6 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 6 A C -1.821 175.660 177.584 -0.171 0.000 1.087 6 A CA -0.355 51.282 52.037 -0.665 0.000 0.692 6 A CB 2.204 20.918 19.000 -0.478 0.000 1.291 6 A HN -0.046 nan 8.150 nan 0.000 0.407 7 L N 0.154 121.410 121.223 0.057 0.000 2.472 7 L HA 0.897 5.236 4.340 -0.000 0.000 0.260 7 L C -0.181 176.831 176.870 0.236 0.000 0.963 7 L CA 0.588 55.565 54.840 0.228 0.000 0.829 7 L CB 2.193 44.469 42.059 0.362 0.000 1.348 7 L HN 1.514 nan 8.230 nan 0.000 0.408 8 G N 2.162 111.055 108.800 0.155 0.000 2.698 8 G HA2 0.934 4.894 3.960 -0.000 0.000 0.293 8 G HA3 0.934 4.894 3.960 -0.000 0.000 0.293 8 G C -2.073 172.863 174.900 0.059 0.000 1.437 8 G CA -0.030 45.135 45.100 0.110 0.000 0.852 8 G HN 1.112 nan 8.290 nan 0.000 0.499 9 A N -0.243 122.612 122.820 0.058 0.000 2.581 9 A HA 0.934 5.254 4.320 -0.000 0.000 0.290 9 A C -1.988 175.663 177.584 0.113 0.000 1.119 9 A CA -0.700 51.355 52.037 0.030 0.000 0.670 9 A CB 1.701 20.677 19.000 -0.040 0.000 1.280 9 A HN 2.212 nan 8.150 nan 0.000 0.425 10 Y N -0.694 119.544 120.300 -0.102 0.000 2.565 10 Y HA 0.536 5.085 4.550 -0.000 0.000 0.330 10 Y C -1.601 174.198 175.900 -0.168 0.000 1.150 10 Y CA -0.558 57.483 58.100 -0.100 0.000 1.055 10 Y CB 1.689 40.124 38.460 -0.042 0.000 1.337 10 Y HN 1.461 nan 8.280 nan 0.000 0.457 11 V N 2.292 121.573 119.914 -1.054 0.000 2.841 11 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 11 V C -2.996 172.385 176.094 -1.188 0.000 1.090 11 V CA -2.671 59.082 62.300 -0.912 0.000 0.930 11 V CB 1.669 33.047 31.823 -0.741 0.000 1.014 11 V HN 0.655 nan 8.190 nan 0.000 0.425 12 P HA 0.128 nan 4.420 nan 0.000 0.269 12 P C 0.776 177.942 177.300 -0.222 0.000 1.217 12 P CA 0.091 62.991 63.100 -0.333 0.000 0.783 12 P CB 0.761 32.405 31.700 -0.093 0.000 0.898 13 E N 2.031 122.181 120.200 -0.083 0.000 2.047 13 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 13 E C 0.749 177.331 176.600 -0.030 0.000 0.987 13 E CA 0.355 56.731 56.400 -0.040 0.000 0.799 13 E CB 0.034 29.740 29.700 0.010 0.000 0.752 13 E HN 0.238 nan 8.360 nan 0.000 0.449 14 R N 1.275 121.760 120.500 -0.026 0.000 2.484 14 R HA 0.060 4.400 4.340 -0.000 0.000 0.293 14 R C -1.010 175.280 176.300 -0.016 0.000 1.023 14 R CA -0.199 55.885 56.100 -0.026 0.000 1.037 14 R CB 0.594 30.871 30.300 -0.038 0.000 0.951 14 R HN -0.063 nan 8.270 nan 0.000 0.418 15 V N 6.779 126.684 119.914 -0.014 0.000 2.532 15 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 15 V C 0.363 176.449 176.094 -0.014 0.000 1.041 15 V CA -0.502 61.801 62.300 0.006 0.000 0.926 15 V CB 1.703 33.531 31.823 0.009 0.000 0.992 15 V HN 0.820 nan 8.190 nan 0.000 0.457 16 M N 4.336 123.945 119.600 0.014 0.000 2.093 16 M HA 0.352 4.832 4.480 -0.000 0.000 0.297 16 M C -0.039 176.289 176.300 0.047 0.000 0.938 16 M CA -0.392 54.887 55.300 -0.035 0.000 0.920 16 M CB 2.036 34.598 32.600 -0.064 0.000 1.517 16 M HN 0.914 nan 8.290 nan 0.000 0.427 17 T N -0.567 113.996 114.554 0.016 0.000 2.874 17 T HA 0.329 4.678 4.350 -0.000 0.000 0.281 17 T C 0.937 175.743 174.700 0.177 0.000 0.994 17 T CA -0.774 61.373 62.100 0.078 0.000 1.015 17 T CB 0.869 69.759 68.868 0.037 0.000 1.028 17 T HN 0.546 nan 8.240 nan 0.000 0.523 18 N N 0.711 119.538 118.700 0.212 0.000 2.289 18 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 18 N C 2.103 177.756 175.510 0.238 0.000 1.016 18 N CA 1.334 54.565 53.050 0.301 0.000 0.872 18 N CB -0.867 37.714 38.487 0.158 0.000 0.973 18 N HN 0.831 nan 8.380 nan 0.000 0.433 19 A N 1.052 123.948 122.820 0.126 0.000 1.969 19 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 19 A C 1.679 179.302 177.584 0.065 0.000 1.169 19 A CA 1.322 53.409 52.037 0.083 0.000 0.635 19 A CB -0.246 18.781 19.000 0.046 0.000 0.810 19 A HN 0.096 nan 8.150 nan 0.000 0.445 20 D N -1.057 119.351 120.400 0.013 0.000 2.263 20 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 20 D C 1.249 177.521 176.300 -0.047 0.000 0.971 20 D CA 0.958 54.915 54.000 -0.072 0.000 0.867 20 D CB -0.248 40.421 40.800 -0.217 0.000 0.929 20 D HN 0.509 nan 8.370 nan 0.000 0.492 21 F N 1.139 121.144 119.950 0.092 0.000 2.387 21 F HA 0.081 4.608 4.527 -0.000 0.000 0.294 21 F C 2.313 178.000 175.800 -0.188 0.000 1.093 21 F CA 0.453 58.425 58.000 -0.048 0.000 1.420 21 F CB -0.070 38.927 39.000 -0.005 0.000 1.086 21 F HN -0.102 nan 8.300 nan 0.000 0.531 22 E N 0.113 120.385 120.200 0.121 0.000 2.150 22 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 22 E C 2.106 178.730 176.600 0.040 0.000 0.985 22 E CA 0.798 57.230 56.400 0.053 0.000 0.814 22 E CB -0.260 29.481 29.700 0.068 0.000 0.752 22 E HN 0.286 nan 8.360 nan 0.000 0.466 23 A N 0.606 123.476 122.820 0.083 0.000 2.277 23 A HA -0.131 4.189 4.320 -0.000 0.000 0.208 23 A C 1.040 178.755 177.584 0.218 0.000 1.202 23 A CA 1.026 53.135 52.037 0.119 0.000 0.762 23 A CB -0.615 18.450 19.000 0.107 0.000 0.770 23 A HN 0.601 nan 8.150 nan 0.000 0.487 24 Y N -4.959 115.376 120.300 0.059 0.000 3.147 24 Y HA 0.517 5.066 4.550 -0.000 0.000 0.322 24 Y C -0.738 175.224 175.900 0.102 0.000 0.956 24 Y CA -0.924 57.214 58.100 0.063 0.000 1.205 24 Y CB -0.301 38.184 38.460 0.041 0.000 1.401 24 Y HN -0.046 nan 8.280 nan 0.000 0.565 25 L N 1.497 122.523 121.223 -0.330 0.000 2.371 25 L HA 0.417 4.757 4.340 -0.000 0.000 0.262 25 L C -0.933 175.871 176.870 -0.109 0.000 1.006 25 L CA -1.137 53.548 54.840 -0.260 0.000 0.818 25 L CB 2.031 43.862 42.059 -0.378 0.000 1.354 25 L HN 0.000 nan 8.230 nan 0.000 0.415 26 D N 1.524 121.873 120.400 -0.086 0.000 2.545 26 D HA 0.232 4.872 4.640 -0.000 0.000 0.227 26 D C -0.393 175.822 176.300 -0.143 0.000 1.150 26 D CA 0.676 54.617 54.000 -0.098 0.000 1.046 26 D CB 0.247 40.987 40.800 -0.100 0.000 1.098 26 D HN 0.514 nan 8.370 nan 0.000 0.502 27 T N 0.219 114.720 114.554 -0.089 0.000 2.749 27 T HA 0.561 4.911 4.350 -0.000 0.000 0.310 27 T C -1.515 173.208 174.700 0.039 0.000 1.496 27 T CA -0.544 61.530 62.100 -0.043 0.000 1.006 27 T CB 0.811 69.727 68.868 0.080 0.000 1.457 27 T HN 0.167 nan 8.240 nan 0.000 0.497 28 S N 0.690 116.466 115.700 0.127 0.000 2.599 28 S HA 0.478 4.948 4.470 -0.000 0.000 0.287 28 S C 0.623 175.314 174.600 0.152 0.000 1.105 28 S CA -0.126 58.143 58.200 0.115 0.000 0.899 28 S CB 1.726 64.981 63.200 0.091 0.000 1.100 28 S HN 0.853 nan 8.310 nan 0.000 0.482 29 D N 0.888 121.351 120.400 0.104 0.000 2.116 29 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 29 D C 1.652 177.995 176.300 0.071 0.000 0.998 29 D CA 2.003 56.053 54.000 0.083 0.000 0.836 29 D CB -0.096 40.739 40.800 0.058 0.000 0.951 29 D HN 0.774 nan 8.370 nan 0.000 0.449 30 E N -0.985 119.262 120.200 0.079 0.000 2.097 30 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 30 E C 1.876 178.538 176.600 0.104 0.000 1.000 30 E CA 1.147 57.590 56.400 0.072 0.000 0.804 30 E CB -0.384 29.359 29.700 0.072 0.000 0.740 30 E HN 0.563 nan 8.360 nan 0.000 0.454 31 W N 1.290 122.571 121.300 -0.031 0.000 2.381 31 W HA -0.089 4.571 4.660 -0.000 0.000 0.301 31 W C 1.884 178.372 176.519 -0.051 0.000 1.205 31 W CA 1.432 58.753 57.345 -0.040 0.000 1.285 31 W CB -0.304 29.129 29.460 -0.045 0.000 1.133 31 W HN 0.048 nan 8.180 nan 0.000 0.521 32 I N -0.285 120.233 120.570 -0.086 0.000 2.163 32 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 32 I C 2.142 178.113 176.117 -0.243 0.000 1.081 32 I CA 1.510 62.647 61.300 -0.272 0.000 1.353 32 I CB -1.169 36.765 38.000 -0.109 0.000 1.054 32 I HN -0.231 nan 8.210 nan 0.000 0.407 33 V N 1.000 120.838 119.914 -0.127 0.000 2.427 33 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 33 V C 2.722 178.743 176.094 -0.121 0.000 1.051 33 V CA 2.439 64.674 62.300 -0.109 0.000 1.048 33 V CB -1.280 30.506 31.823 -0.062 0.000 0.666 33 V HN 0.642 nan 8.190 nan 0.000 0.456 34 T N -1.670 112.813 114.554 -0.118 0.000 2.857 34 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 34 T C 2.036 176.645 174.700 -0.151 0.000 1.048 34 T CA 0.746 62.786 62.100 -0.101 0.000 1.139 34 T CB -0.249 68.587 68.868 -0.054 0.000 0.874 34 T HN 0.260 nan 8.240 nan 0.000 0.455 35 R N 1.337 121.663 120.500 -0.291 0.000 2.115 35 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 35 R C 2.585 178.739 176.300 -0.243 0.000 1.100 35 R CA 1.848 57.740 56.100 -0.347 0.000 0.980 35 R CB -0.749 29.113 30.300 -0.730 0.000 0.875 35 R HN 0.774 nan 8.270 nan 0.000 0.445 36 T N -6.124 108.284 114.554 -0.243 0.000 2.992 36 T HA 0.250 4.600 4.350 -0.000 0.000 0.255 36 T C 1.306 175.930 174.700 -0.127 0.000 0.938 36 T CA 0.710 62.705 62.100 -0.175 0.000 0.895 36 T CB 1.010 69.739 68.868 -0.232 0.000 1.221 36 T HN 0.286 nan 8.240 nan 0.000 0.512 37 G N 1.896 110.618 108.800 -0.129 0.000 2.217 37 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.246 37 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.246 37 G C 0.046 174.878 174.900 -0.113 0.000 0.990 37 G CA -0.003 45.031 45.100 -0.111 0.000 0.627 37 G HN 0.683 nan 8.290 nan 0.000 0.522 38 I N 1.065 121.562 120.570 -0.121 0.000 2.517 38 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 38 I C 1.429 177.508 176.117 -0.064 0.000 1.106 38 I CA 0.403 61.646 61.300 -0.095 0.000 1.402 38 I CB 1.100 39.037 38.000 -0.106 0.000 1.399 38 I HN 0.096 nan 8.210 nan 0.000 0.535 39 K N 4.599 124.972 120.400 -0.045 0.000 2.350 39 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 39 K C 0.024 176.641 176.600 0.029 0.000 1.084 39 K CA 0.355 56.632 56.287 -0.016 0.000 0.967 39 K CB 0.624 33.098 32.500 -0.043 0.000 0.950 39 K HN 0.598 nan 8.250 nan 0.000 0.512 40 E N 0.394 120.609 120.200 0.025 0.000 2.449 40 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 40 E C -1.154 175.506 176.600 0.100 0.000 0.992 40 E CA -0.999 55.443 56.400 0.070 0.000 0.807 40 E CB 2.316 32.036 29.700 0.034 0.000 1.350 40 E HN -0.002 nan 8.360 nan 0.000 0.462 41 R N 0.317 120.908 120.500 0.150 0.000 2.692 41 R HA 0.502 4.841 4.340 -0.000 0.000 0.269 41 R C -1.267 175.131 176.300 0.164 0.000 1.030 41 R CA -1.059 55.153 56.100 0.186 0.000 0.882 41 R CB 1.274 31.704 30.300 0.216 0.000 1.250 41 R HN 0.317 nan 8.270 nan 0.000 0.465 42 R N 0.796 121.380 120.500 0.140 0.000 2.540 42 R HA 0.627 4.967 4.340 -0.000 0.000 0.287 42 R C -0.586 175.760 176.300 0.077 0.000 0.980 42 R CA -1.095 55.044 56.100 0.064 0.000 0.966 42 R CB 1.820 32.100 30.300 -0.032 0.000 1.106 42 R HN 0.462 nan 8.270 nan 0.000 0.480 43 V N 1.472 121.420 119.914 0.057 0.000 2.540 43 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 43 V C 0.275 176.385 176.094 0.026 0.000 1.035 43 V CA -1.230 61.122 62.300 0.087 0.000 0.873 43 V CB 1.801 33.688 31.823 0.106 0.000 0.992 43 V HN 0.918 nan 8.190 nan 0.000 0.428 44 A N 3.469 126.302 122.820 0.021 0.000 2.445 44 A HA 0.701 5.020 4.320 -0.000 0.000 0.242 44 A C 0.768 178.321 177.584 -0.051 0.000 1.075 44 A CA 0.458 52.483 52.037 -0.019 0.000 0.777 44 A CB 0.253 19.219 19.000 -0.057 0.000 1.013 44 A HN 1.486 nan 8.150 nan 0.000 0.493 45 A N 0.312 123.101 122.820 -0.052 0.000 2.406 45 A HA 0.266 4.586 4.320 -0.000 0.000 0.243 45 A C 1.166 178.674 177.584 -0.127 0.000 1.082 45 A CA 0.422 52.422 52.037 -0.062 0.000 0.786 45 A CB -0.019 18.966 19.000 -0.026 0.000 1.029 45 A HN 1.016 nan 8.150 nan 0.000 0.495 46 E N 0.071 120.215 120.200 -0.094 0.000 2.209 46 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 46 E C 0.298 176.826 176.600 -0.120 0.000 0.993 46 E CA 1.520 57.860 56.400 -0.099 0.000 0.819 46 E CB 0.020 29.700 29.700 -0.033 0.000 0.745 46 E HN 0.800 nan 8.360 nan 0.000 0.477 47 D N -0.244 120.113 120.400 -0.071 0.000 2.463 47 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 47 D C -0.209 176.094 176.300 0.004 0.000 1.174 47 D CA -0.104 53.925 54.000 0.048 0.000 0.829 47 D CB 0.119 40.964 40.800 0.075 0.000 0.993 47 D HN 0.070 nan 8.370 nan 0.000 0.497 48 E N 0.337 120.386 120.200 -0.251 0.000 2.185 48 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 48 E C -1.415 174.925 176.600 -0.433 0.000 0.879 48 E CA -0.571 55.726 56.400 -0.171 0.000 0.756 48 E CB 1.111 30.769 29.700 -0.071 0.000 1.152 48 E HN -0.022 nan 8.360 nan 0.000 0.416 49 Y N 1.131 121.416 120.300 -0.025 0.000 2.772 49 Y HA 0.241 4.790 4.550 -0.000 0.000 0.324 49 Y C 1.860 177.709 175.900 -0.084 0.000 1.169 49 Y CA -0.673 57.402 58.100 -0.043 0.000 1.198 49 Y CB 0.700 39.129 38.460 -0.051 0.000 1.402 49 Y HN 0.430 nan 8.280 nan 0.000 0.577 50 T N -0.487 114.124 114.554 0.095 0.000 2.665 50 T HA -0.248 4.101 4.350 -0.000 0.000 0.268 50 T C 2.015 176.638 174.700 -0.128 0.000 1.035 50 T CA 2.351 64.443 62.100 -0.012 0.000 1.151 50 T CB -0.666 68.199 68.868 -0.005 0.000 0.862 50 T HN 0.747 nan 8.240 nan 0.000 0.438 51 S N 2.178 117.756 115.700 -0.203 0.000 2.374 51 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 51 S C 1.708 175.713 174.600 -0.992 0.000 1.037 51 S CA 1.504 59.376 58.200 -0.547 0.000 1.024 51 S CB -0.652 62.251 63.200 -0.495 0.000 0.861 51 S HN 0.457 nan 8.310 nan 0.000 0.456 52 D N 1.839 121.906 120.400 -0.555 0.000 2.144 52 D HA 0.003 4.643 4.640 -0.000 0.000 0.199 52 D C 2.041 178.219 176.300 -0.203 0.000 0.984 52 D CA 1.091 54.882 54.000 -0.348 0.000 0.834 52 D CB -0.286 40.478 40.800 -0.059 0.000 0.955 52 D HN 0.421 nan 8.370 nan 0.000 0.465 53 L N 0.788 121.938 121.223 -0.122 0.000 2.093 53 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 53 L C 2.644 179.504 176.870 -0.016 0.000 1.085 53 L CA 0.852 55.700 54.840 0.013 0.000 0.755 53 L CB -0.399 41.702 42.059 0.070 0.000 0.904 53 L HN -0.042 nan 8.230 nan 0.000 0.435 54 A N 0.208 122.974 122.820 -0.089 0.000 1.898 54 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 54 A C 2.010 179.696 177.584 0.171 0.000 1.181 54 A CA 1.272 53.309 52.037 -0.000 0.000 0.620 54 A CB -0.632 18.345 19.000 -0.037 0.000 0.819 54 A HN 0.252 nan 8.150 nan 0.000 0.442 55 F N 0.729 120.743 119.950 0.107 0.000 2.069 55 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 55 F C 2.315 178.178 175.800 0.105 0.000 1.113 55 F CA 1.244 59.376 58.000 0.219 0.000 1.214 55 F CB -0.848 38.213 39.000 0.101 0.000 0.978 55 F HN 0.107 nan 8.300 nan 0.000 0.474 56 K N 0.352 120.800 120.400 0.081 0.000 2.103 56 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 56 K C 2.281 178.837 176.600 -0.073 0.000 1.048 56 K CA 1.308 57.459 56.287 -0.228 0.000 0.930 56 K CB -0.953 30.914 32.500 -1.055 0.000 0.716 56 K HN 0.272 nan 8.250 nan 0.000 0.444 57 A N 0.918 123.750 122.820 0.020 0.000 1.898 57 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 57 A C 2.505 180.108 177.584 0.033 0.000 1.181 57 A CA 1.414 53.489 52.037 0.063 0.000 0.620 57 A CB -0.539 18.494 19.000 0.054 0.000 0.819 57 A HN 0.067 nan 8.150 nan 0.000 0.442 58 V N -0.004 119.915 119.914 0.008 0.000 2.358 58 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 58 V C 2.382 178.402 176.094 -0.124 0.000 1.047 58 V CA 2.215 64.421 62.300 -0.156 0.000 1.035 58 V CB -0.797 30.742 31.823 -0.474 0.000 0.658 58 V HN 0.631 nan 8.190 nan 0.000 0.452 59 E N -0.097 120.124 120.200 0.034 0.000 2.077 59 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 59 E C 1.970 178.597 176.600 0.046 0.000 0.989 59 E CA 1.632 58.084 56.400 0.086 0.000 0.800 59 E CB -0.176 29.598 29.700 0.124 0.000 0.746 59 E HN 0.653 nan 8.360 nan 0.000 0.452 60 D N 0.575 121.003 120.400 0.046 0.000 2.117 60 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 60 D C 1.960 178.296 176.300 0.060 0.000 0.987 60 D CA 0.679 54.714 54.000 0.059 0.000 0.829 60 D CB -0.043 40.807 40.800 0.084 0.000 0.961 60 D HN 0.107 nan 8.370 nan 0.000 0.460 61 L N -0.200 121.060 121.223 0.061 0.000 2.083 61 L HA -0.116 4.223 4.340 -0.000 0.000 0.209 61 L C 2.185 179.118 176.870 0.104 0.000 1.083 61 L CA 1.042 55.948 54.840 0.109 0.000 0.752 61 L CB -0.152 41.945 42.059 0.063 0.000 0.899 61 L HN 0.154 nan 8.230 nan 0.000 0.433 62 L N -0.571 120.670 121.223 0.030 0.000 2.141 62 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 62 L C 2.748 179.639 176.870 0.034 0.000 1.094 62 L CA 1.006 55.863 54.840 0.029 0.000 0.763 62 L CB -0.359 41.705 42.059 0.008 0.000 0.908 62 L HN 0.239 nan 8.230 nan 0.000 0.437 63 R N -0.093 120.422 120.500 0.026 0.000 2.115 63 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 63 R C 2.371 178.651 176.300 -0.033 0.000 1.111 63 R CA 1.185 57.290 56.100 0.008 0.000 0.976 63 R CB 0.066 30.377 30.300 0.018 0.000 0.870 63 R HN 0.276 nan 8.270 nan 0.000 0.445 64 R N -1.520 118.943 120.500 -0.061 0.000 2.127 64 R HA 0.059 4.399 4.340 -0.000 0.000 0.217 64 R C 0.210 176.232 176.300 -0.463 0.000 1.074 64 R CA 0.732 56.687 56.100 -0.241 0.000 0.991 64 R CB 0.303 30.459 30.300 -0.240 0.000 0.895 64 R HN 0.253 nan 8.270 nan 0.000 0.450 65 H N 0.158 119.235 119.070 0.011 0.000 2.448 65 H HA 0.294 4.850 4.556 -0.000 0.000 0.237 65 H C -2.541 172.783 175.328 -0.007 0.000 1.391 65 H CA -2.392 53.656 56.048 0.000 0.000 1.477 65 H CB 1.027 30.786 29.762 -0.005 0.000 1.520 65 H HN -0.074 nan 8.280 nan 0.000 0.502 66 P HA 0.019 nan 4.420 nan 0.000 0.266 66 P C 1.082 178.407 177.300 0.042 0.000 1.195 66 P CA 0.977 64.102 63.100 0.041 0.000 0.768 66 P CB 0.646 32.359 31.700 0.022 0.000 0.838 67 G N 2.265 111.083 108.800 0.029 0.000 2.176 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 67 G C 0.926 175.831 174.900 0.010 0.000 1.024 67 G CA 0.231 45.342 45.100 0.018 0.000 0.755 67 G HN 0.682 nan 8.290 nan 0.000 0.507 68 A N -0.812 122.013 122.820 0.009 0.000 2.081 68 A HA 0.512 4.831 4.320 -0.000 0.000 0.214 68 A C 2.206 179.763 177.584 -0.044 0.000 1.158 68 A CA 1.280 53.306 52.037 -0.019 0.000 0.724 68 A CB -0.081 18.909 19.000 -0.018 0.000 0.826 68 A HN 0.708 nan 8.150 nan 0.000 0.463 69 L N -0.004 121.192 121.223 -0.044 0.000 2.552 69 L HA 0.031 4.371 4.340 -0.000 0.000 0.227 69 L C 1.019 177.871 176.870 -0.030 0.000 1.146 69 L CA 0.081 54.890 54.840 -0.053 0.000 0.858 69 L CB -0.280 41.744 42.059 -0.059 0.000 0.969 69 L HN 0.460 nan 8.230 nan 0.000 0.451 70 E N 0.788 120.976 120.200 -0.020 0.000 2.415 70 E HA 0.146 4.496 4.350 -0.000 0.000 0.260 70 E C 1.014 177.601 176.600 -0.021 0.000 1.016 70 E CA 0.709 57.101 56.400 -0.013 0.000 0.924 70 E CB 0.295 29.990 29.700 -0.008 0.000 0.961 70 E HN 0.322 nan 8.360 nan 0.000 0.459 71 G N 2.978 111.767 108.800 -0.017 0.000 2.175 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 71 G C 0.154 175.035 174.900 -0.031 0.000 0.982 71 G CA 0.018 45.106 45.100 -0.020 0.000 0.641 71 G HN 0.527 nan 8.290 nan 0.000 0.527 72 V N 1.915 121.804 119.914 -0.042 0.000 2.415 72 V HA 0.275 4.394 4.120 -0.000 0.000 0.267 72 V C 0.790 176.835 176.094 -0.081 0.000 1.042 72 V CA 0.622 62.881 62.300 -0.069 0.000 1.000 72 V CB 1.324 33.103 31.823 -0.074 0.000 1.015 72 V HN 0.282 nan 8.190 nan 0.000 0.478 73 D N 3.531 123.863 120.400 -0.113 0.000 2.379 73 D HA 0.370 5.010 4.640 -0.000 0.000 0.208 73 D C 0.540 176.594 176.300 -0.410 0.000 1.065 73 D CA 0.670 54.592 54.000 -0.130 0.000 0.848 73 D CB 1.159 41.949 40.800 -0.016 0.000 0.949 73 D HN 0.641 nan 8.370 nan 0.000 0.509 74 A N 0.042 122.568 122.820 -0.490 0.000 2.574 74 A HA 0.583 4.903 4.320 -0.000 0.000 0.297 74 A C -1.371 175.960 177.584 -0.422 0.000 1.062 74 A CA -0.558 50.990 52.037 -0.814 0.000 0.686 74 A CB 1.680 19.845 19.000 -1.393 0.000 1.285 74 A HN -0.116 nan 8.150 nan 0.000 0.403 75 V N 2.229 121.931 119.914 -0.354 0.000 2.444 75 V HA 0.519 4.639 4.120 -0.000 0.000 0.294 75 V C -0.647 175.283 176.094 -0.275 0.000 1.022 75 V CA -0.147 62.027 62.300 -0.209 0.000 0.850 75 V CB 1.320 33.091 31.823 -0.086 0.000 0.992 75 V HN 0.694 nan 8.190 nan 0.000 0.426 76 I N 4.831 125.232 120.570 -0.281 0.000 2.418 76 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 76 I C -0.705 175.307 176.117 -0.175 0.000 1.008 76 I CA -0.819 60.230 61.300 -0.419 0.000 1.104 76 I CB 2.201 39.915 38.000 -0.476 0.000 1.264 76 I HN 0.270 nan 8.210 nan 0.000 0.438 77 V N 6.015 125.850 119.914 -0.131 0.000 2.313 77 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 77 V C 0.450 176.557 176.094 0.022 0.000 1.017 77 V CA -0.584 61.712 62.300 -0.006 0.000 0.823 77 V CB 1.422 33.253 31.823 0.015 0.000 1.010 77 V HN 0.817 nan 8.190 nan 0.000 0.443 78 A N 4.110 126.979 122.820 0.082 0.000 2.347 78 A HA 0.721 5.041 4.320 -0.000 0.000 0.287 78 A C 0.226 177.852 177.584 0.070 0.000 1.199 78 A CA 0.123 52.217 52.037 0.094 0.000 0.851 78 A CB 0.610 19.718 19.000 0.181 0.000 1.118 78 A HN 0.813 nan 8.150 nan 0.000 0.525 79 T N 1.103 115.676 114.554 0.032 0.000 2.749 79 T HA 0.415 4.765 4.350 -0.000 0.000 0.310 79 T C -0.515 174.177 174.700 -0.014 0.000 1.496 79 T CA -0.652 61.452 62.100 0.006 0.000 1.006 79 T CB 0.950 69.821 68.868 0.005 0.000 1.457 79 T HN 0.535 nan 8.240 nan 0.000 0.497 80 N N 0.854 119.530 118.700 -0.039 0.000 2.143 80 N HA 0.140 4.880 4.740 -0.000 0.000 0.229 80 N C -0.174 175.289 175.510 -0.079 0.000 1.294 80 N CA 0.123 53.139 53.050 -0.056 0.000 0.883 80 N CB 1.343 39.784 38.487 -0.078 0.000 1.148 80 N HN 0.755 nan 8.380 nan 0.000 0.511 81 T N -0.765 113.751 114.554 -0.064 0.000 3.658 81 T HA 0.289 4.639 4.350 -0.000 0.000 0.245 81 T C -3.015 171.670 174.700 -0.025 0.000 1.292 81 T CA -1.468 60.593 62.100 -0.066 0.000 1.598 81 T CB 1.499 70.321 68.868 -0.077 0.000 0.861 81 T HN -0.137 nan 8.240 nan 0.000 0.663 82 P HA 0.302 nan 4.420 nan 0.000 0.275 82 P C 0.041 177.330 177.300 -0.020 0.000 1.228 82 P CA -0.086 63.010 63.100 -0.007 0.000 0.786 82 P CB 1.095 32.802 31.700 0.012 0.000 0.927 83 D N 0.768 121.148 120.400 -0.034 0.000 2.149 83 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 83 D C 0.860 177.098 176.300 -0.102 0.000 0.990 83 D CA 1.782 55.731 54.000 -0.086 0.000 0.839 83 D CB -0.098 40.636 40.800 -0.109 0.000 0.948 83 D HN 0.554 nan 8.370 nan 0.000 0.460 84 A N -1.381 121.396 122.820 -0.073 0.000 2.594 84 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 84 A C 0.349 177.911 177.584 -0.038 0.000 1.105 84 A CA -0.642 51.335 52.037 -0.101 0.000 0.694 84 A CB 0.508 19.411 19.000 -0.162 0.000 1.291 84 A HN 0.009 nan 8.150 nan 0.000 0.410 85 L N -0.257 120.933 121.223 -0.054 0.000 2.217 85 L HA 0.140 4.479 4.340 -0.000 0.000 0.211 85 L C -0.138 176.938 176.870 0.343 0.000 1.107 85 L CA 1.342 56.265 54.840 0.138 0.000 0.783 85 L CB -0.435 41.751 42.059 0.211 0.000 0.919 85 L HN 0.736 nan 8.230 nan 0.000 0.442 86 F N -2.405 117.553 119.950 0.014 0.000 2.680 86 F HA 0.522 5.049 4.527 -0.000 0.000 0.315 86 F C -2.864 172.943 175.800 0.013 0.000 1.099 86 F CA -2.650 55.361 58.000 0.020 0.000 1.033 86 F CB -0.692 38.320 39.000 0.020 0.000 1.285 86 F HN -0.275 nan 8.300 nan 0.000 0.457 87 P HA 0.138 nan 4.420 nan 0.000 0.270 87 P C -0.804 176.573 177.300 0.129 0.000 1.223 87 P CA -0.089 63.104 63.100 0.155 0.000 0.785 87 P CB 0.961 32.721 31.700 0.099 0.000 0.923 88 D N 0.599 121.087 120.400 0.146 0.000 2.339 88 D HA 0.014 4.654 4.640 -0.000 0.000 0.245 88 D C 0.625 176.983 176.300 0.096 0.000 1.115 88 D CA -0.320 53.755 54.000 0.125 0.000 0.917 88 D CB 0.600 41.490 40.800 0.150 0.000 1.192 88 D HN 0.264 nan 8.370 nan 0.000 0.428 89 T N 1.370 115.967 114.554 0.071 0.000 2.759 89 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 89 T C 1.954 176.705 174.700 0.084 0.000 1.042 89 T CA 1.771 63.902 62.100 0.052 0.000 1.140 89 T CB -0.353 68.525 68.868 0.016 0.000 0.864 89 T HN 0.669 nan 8.240 nan 0.000 0.455 90 A N 1.354 124.221 122.820 0.078 0.000 2.024 90 A HA 0.115 4.435 4.320 -0.000 0.000 0.220 90 A C 2.595 180.244 177.584 0.108 0.000 1.164 90 A CA 1.786 53.867 52.037 0.074 0.000 0.643 90 A CB -0.933 18.075 19.000 0.013 0.000 0.806 90 A HN 0.541 nan 8.150 nan 0.000 0.451 91 A N -0.324 122.567 122.820 0.118 0.000 1.929 91 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 91 A C 2.088 179.753 177.584 0.135 0.000 1.176 91 A CA 1.170 53.279 52.037 0.120 0.000 0.628 91 A CB -0.469 18.601 19.000 0.116 0.000 0.816 91 A HN 0.465 nan 8.150 nan 0.000 0.444 92 L N -0.481 120.840 121.223 0.163 0.000 2.083 92 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 92 L C 2.450 179.526 176.870 0.343 0.000 1.083 92 L CA 0.953 55.931 54.840 0.230 0.000 0.752 92 L CB -0.677 41.534 42.059 0.253 0.000 0.899 92 L HN 0.224 nan 8.230 nan 0.000 0.433 93 V N -0.215 119.934 119.914 0.392 0.000 2.358 93 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 93 V C 2.572 178.864 176.094 0.331 0.000 1.047 93 V CA 1.750 64.354 62.300 0.506 0.000 1.035 93 V CB -0.594 31.464 31.823 0.392 0.000 0.658 93 V HN 0.538 nan 8.190 nan 0.000 0.452 94 Q N 0.764 120.684 119.800 0.200 0.000 2.096 94 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 94 Q C 2.164 178.219 176.000 0.091 0.000 0.982 94 Q CA 2.575 58.458 55.803 0.133 0.000 0.850 94 Q CB -0.312 28.479 28.738 0.087 0.000 0.901 94 Q HN 0.582 nan 8.270 nan 0.000 0.422 95 A N 0.994 123.846 122.820 0.052 0.000 1.872 95 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 95 A C 2.209 179.712 177.584 -0.136 0.000 1.187 95 A CA 1.536 53.563 52.037 -0.018 0.000 0.614 95 A CB -0.612 18.384 19.000 -0.007 0.000 0.826 95 A HN 0.412 nan 8.150 nan 0.000 0.442 96 R N -0.834 119.504 120.500 -0.270 0.000 2.133 96 R HA -0.143 4.197 4.340 -0.000 0.000 0.247 96 R C 0.586 176.389 176.300 -0.829 0.000 1.151 96 R CA 1.967 57.646 56.100 -0.702 0.000 0.971 96 R CB -0.655 28.864 30.300 -1.302 0.000 0.866 96 R HN 0.465 nan 8.270 nan 0.000 0.447 97 F N -0.473 119.391 119.950 -0.144 0.000 2.647 97 F HA 0.383 4.910 4.527 -0.000 0.000 0.300 97 F C 1.259 177.022 175.800 -0.061 0.000 1.106 97 F CA 0.109 58.051 58.000 -0.096 0.000 1.313 97 F CB 0.598 39.559 39.000 -0.066 0.000 1.007 97 F HN 0.224 nan 8.300 nan 0.000 0.536 98 G N 1.775 110.581 108.800 0.010 0.000 2.356 98 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.296 98 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.296 98 G C 0.086 175.014 174.900 0.048 0.000 1.022 98 G CA -0.062 45.047 45.100 0.016 0.000 0.961 98 G HN 0.345 nan 8.290 nan 0.000 0.510 99 L N -0.812 120.453 121.223 0.069 0.000 2.395 99 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 99 L C 1.031 177.922 176.870 0.036 0.000 1.133 99 L CA -0.501 54.370 54.840 0.052 0.000 0.812 99 L CB 1.171 43.261 42.059 0.052 0.000 1.125 99 L HN 0.148 nan 8.230 nan 0.000 0.452 100 K N 2.759 123.175 120.400 0.027 0.000 2.296 100 K HA 0.679 4.999 4.320 -0.000 0.000 0.257 100 K C -1.151 175.469 176.600 0.032 0.000 1.088 100 K CA -0.138 56.170 56.287 0.035 0.000 0.980 100 K CB 0.668 33.188 32.500 0.033 0.000 1.430 100 K HN 0.749 nan 8.250 nan 0.000 0.441 101 A N 3.108 125.952 122.820 0.041 0.000 2.586 101 A HA 0.496 4.816 4.320 -0.000 0.000 0.291 101 A C -1.344 176.292 177.584 0.088 0.000 1.062 101 A CA -0.978 51.067 52.037 0.013 0.000 0.666 101 A CB 0.348 19.273 19.000 -0.126 0.000 1.281 101 A HN 0.588 nan 8.150 nan 0.000 0.421 102 F N -0.489 119.493 119.950 0.053 0.000 2.370 102 F HA 0.885 5.412 4.527 -0.000 0.000 0.324 102 F C 0.300 176.154 175.800 0.089 0.000 1.116 102 F CA -0.439 57.606 58.000 0.075 0.000 1.123 102 F CB 1.060 40.110 39.000 0.083 0.000 1.238 102 F HN 1.087 nan 8.300 nan 0.000 0.536 103 A N 2.162 125.156 122.820 0.291 0.000 2.572 103 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 103 A C -1.907 175.862 177.584 0.307 0.000 1.072 103 A CA -0.689 51.448 52.037 0.167 0.000 0.691 103 A CB 1.264 20.316 19.000 0.086 0.000 1.291 103 A HN 1.412 nan 8.150 nan 0.000 0.404 104 Y N -0.837 119.527 120.300 0.106 0.000 2.604 104 Y HA 0.676 5.226 4.550 -0.000 0.000 0.331 104 Y C -1.682 174.262 175.900 0.074 0.000 1.158 104 Y CA -1.383 56.774 58.100 0.095 0.000 1.056 104 Y CB 0.655 39.178 38.460 0.105 0.000 1.330 104 Y HN 0.475 nan 8.280 nan 0.000 0.457 105 D N 2.571 123.125 120.400 0.256 0.000 2.210 105 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 105 D C -1.121 175.335 176.300 0.260 0.000 1.062 105 D CA -0.099 53.993 54.000 0.153 0.000 0.891 105 D CB 2.078 42.950 40.800 0.119 0.000 1.186 105 D HN 0.795 nan 8.370 nan 0.000 0.432 106 L N 2.810 124.125 121.223 0.152 0.000 2.305 106 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 106 L C -1.599 175.309 176.870 0.064 0.000 1.013 106 L CA -0.820 54.124 54.840 0.172 0.000 0.819 106 L CB 0.724 42.882 42.059 0.166 0.000 1.227 106 L HN 0.137 nan 8.230 nan 0.000 0.417 107 L N 5.812 127.054 121.223 0.031 0.000 2.294 107 L HA 0.623 4.963 4.340 -0.000 0.000 0.283 107 L C 0.280 177.084 176.870 -0.110 0.000 1.015 107 L CA 0.182 55.006 54.840 -0.026 0.000 0.831 107 L CB 1.472 43.529 42.059 -0.004 0.000 1.217 107 L HN 0.722 nan 8.230 nan 0.000 0.420 108 A N 2.625 125.332 122.820 -0.187 0.000 2.602 108 A HA 0.633 4.953 4.320 -0.000 0.000 0.238 108 A C 0.605 178.024 177.584 -0.276 0.000 0.863 108 A CA 0.098 51.916 52.037 -0.365 0.000 1.148 108 A CB -0.414 18.064 19.000 -0.871 0.000 1.227 108 A HN 1.019 nan 8.150 nan 0.000 0.460 112 G N 0.128 108.916 108.800 -0.019 0.000 2.547 112 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 112 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 112 G C 1.364 176.373 174.900 0.182 0.000 1.140 112 G CA 1.500 46.608 45.100 0.013 0.000 0.760 112 G HN 0.346 nan 8.290 nan 0.000 0.583 113 W N 1.157 122.485 121.300 0.046 0.000 2.358 113 W HA 0.058 4.718 4.660 -0.000 0.000 0.303 113 W C 2.496 179.090 176.519 0.125 0.000 1.208 113 W CA 1.169 58.560 57.345 0.076 0.000 1.274 113 W CB -0.255 29.250 29.460 0.076 0.000 1.138 113 W HN 0.203 nan 8.180 nan 0.000 0.515 114 I N -0.987 119.702 120.570 0.199 0.000 2.315 114 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 114 I C 2.048 178.163 176.117 -0.003 0.000 1.117 114 I CA 1.159 62.506 61.300 0.079 0.000 1.404 114 I CB -0.824 37.306 38.000 0.218 0.000 1.071 114 I HN -0.076 nan 8.210 nan 0.000 0.419 115 Y N 1.149 121.395 120.300 -0.089 0.000 2.128 115 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 115 Y C 2.704 178.475 175.900 -0.214 0.000 1.154 115 Y CA 1.614 59.628 58.100 -0.142 0.000 1.149 115 Y CB -0.736 37.678 38.460 -0.076 0.000 0.976 115 Y HN 0.130 nan 8.280 nan 0.000 0.505 116 A N -0.298 122.501 122.820 -0.035 0.000 1.933 116 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 116 A C 2.304 179.706 177.584 -0.304 0.000 1.175 116 A CA 1.530 53.476 52.037 -0.151 0.000 0.628 116 A CB -1.043 17.873 19.000 -0.141 0.000 0.814 116 A HN 0.477 nan 8.150 nan 0.000 0.444 117 L N -0.875 120.081 121.223 -0.445 0.000 2.017 117 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 117 L C 3.157 179.671 176.870 -0.594 0.000 1.073 117 L CA 1.217 55.771 54.840 -0.478 0.000 0.745 117 L CB -0.684 41.110 42.059 -0.441 0.000 0.894 117 L HN 0.454 nan 8.230 nan 0.000 0.432 118 A N -0.583 121.715 122.820 -0.871 0.000 1.883 118 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 118 A C 2.237 179.425 177.584 -0.661 0.000 1.186 118 A CA 1.400 52.563 52.037 -1.457 0.000 0.624 118 A CB -0.437 17.681 19.000 -1.470 0.000 0.822 118 A HN 0.421 nan 8.150 nan 0.000 0.444 119 Q N -0.342 119.230 119.800 -0.380 0.000 2.084 119 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 119 Q C 2.416 178.343 176.000 -0.122 0.000 0.978 119 Q CA 1.672 57.376 55.803 -0.167 0.000 0.844 119 Q CB -0.939 27.797 28.738 -0.003 0.000 0.898 119 Q HN 0.662 nan 8.270 nan 0.000 0.426 120 A N 0.718 123.445 122.820 -0.155 0.000 1.877 120 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 120 A C 2.008 179.545 177.584 -0.078 0.000 1.186 120 A CA 1.992 53.967 52.037 -0.103 0.000 0.620 120 A CB -0.974 17.953 19.000 -0.123 0.000 0.822 120 A HN 0.550 nan 8.150 nan 0.000 0.443 121 H N 0.020 118.960 119.070 -0.216 0.000 2.352 121 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 121 H C 2.055 177.335 175.328 -0.081 0.000 1.097 121 H CA 2.137 58.112 56.048 -0.121 0.000 1.311 121 H CB -0.278 29.372 29.762 -0.186 0.000 1.377 121 H HN 0.380 nan 8.280 nan 0.000 0.504 122 A N 0.776 123.471 122.820 -0.209 0.000 1.902 122 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 122 A C 2.567 180.071 177.584 -0.133 0.000 1.181 122 A CA 1.508 53.432 52.037 -0.189 0.000 0.623 122 A CB -0.890 18.043 19.000 -0.113 0.000 0.818 122 A HN 0.493 nan 8.150 nan 0.000 0.443 123 L N -0.505 120.681 121.223 -0.062 0.000 2.083 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 123 L C 2.506 179.367 176.870 -0.017 0.000 1.083 123 L CA 1.014 55.863 54.840 0.014 0.000 0.752 123 L CB -0.571 41.553 42.059 0.108 0.000 0.899 123 L HN 0.258 nan 8.230 nan 0.000 0.433 124 V N -0.638 119.235 119.914 -0.068 0.000 2.244 124 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 124 V C 2.489 178.525 176.094 -0.096 0.000 1.042 124 V CA 1.551 63.812 62.300 -0.066 0.000 1.006 124 V CB -0.454 31.334 31.823 -0.059 0.000 0.641 124 V HN 0.391 nan 8.190 nan 0.000 0.446 125 E N 0.580 120.662 120.200 -0.196 0.000 2.153 125 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 125 E C 2.134 178.677 176.600 -0.095 0.000 0.988 125 E CA 1.481 57.778 56.400 -0.171 0.000 0.811 125 E CB -0.428 29.094 29.700 -0.296 0.000 0.746 125 E HN 0.579 nan 8.360 nan 0.000 0.466 126 A N -0.094 122.674 122.820 -0.087 0.000 2.208 126 A HA 0.284 4.604 4.320 -0.000 0.000 0.209 126 A C 1.673 179.241 177.584 -0.027 0.000 1.161 126 A CA 1.002 53.010 52.037 -0.049 0.000 0.782 126 A CB -0.177 18.796 19.000 -0.046 0.000 0.816 126 A HN 0.265 nan 8.150 nan 0.000 0.477 127 G N -1.007 107.780 108.800 -0.021 0.000 2.143 127 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 127 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 127 G C 0.630 175.542 174.900 0.021 0.000 0.991 127 G CA 0.484 45.583 45.100 -0.001 0.000 0.689 127 G HN 0.474 nan 8.290 nan 0.000 0.522 128 L N -0.650 120.598 121.223 0.040 0.000 2.529 128 L HA 0.551 4.891 4.340 -0.000 0.000 0.223 128 L C 1.320 178.303 176.870 0.188 0.000 1.113 128 L CA 0.975 55.866 54.840 0.084 0.000 0.861 128 L CB 0.039 42.140 42.059 0.070 0.000 1.012 128 L HN 0.628 nan 8.230 nan 0.000 0.461 129 A N -0.587 122.311 122.820 0.131 0.000 2.517 129 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 129 A C 0.254 177.859 177.584 0.034 0.000 1.050 129 A CA -0.490 51.611 52.037 0.107 0.000 0.694 129 A CB 1.724 20.773 19.000 0.082 0.000 1.277 129 A HN 0.065 nan 8.150 nan 0.000 0.400 130 Q N 0.748 120.558 119.800 0.017 0.000 2.096 130 Q HA 0.081 4.421 4.340 -0.000 0.000 0.197 130 Q C -0.090 175.900 176.000 -0.016 0.000 0.964 130 Q CA 1.235 57.038 55.803 -0.000 0.000 0.838 130 Q CB 0.055 28.793 28.738 -0.001 0.000 0.906 130 Q HN 0.665 nan 8.270 nan 0.000 0.444 131 K N -0.222 120.159 120.400 -0.032 0.000 2.508 131 K HA 0.522 4.842 4.320 -0.000 0.000 0.260 131 K C -1.750 174.803 176.600 -0.078 0.000 0.949 131 K CA -0.676 55.583 56.287 -0.046 0.000 0.834 131 K CB 2.944 35.415 32.500 -0.049 0.000 1.365 131 K HN -0.138 nan 8.250 nan 0.000 0.437 132 V N 2.316 122.184 119.914 -0.077 0.000 2.709 132 V HA 0.326 4.446 4.120 -0.000 0.000 0.308 132 V C -1.159 174.881 176.094 -0.089 0.000 1.062 132 V CA -0.973 61.257 62.300 -0.116 0.000 0.901 132 V CB 1.843 33.598 31.823 -0.114 0.000 1.003 132 V HN 0.553 nan 8.190 nan 0.000 0.425 133 L N 4.714 125.873 121.223 -0.106 0.000 2.261 133 L HA 0.781 5.121 4.340 -0.000 0.000 0.289 133 L C 0.347 177.193 176.870 -0.041 0.000 1.059 133 L CA -0.081 54.721 54.840 -0.063 0.000 0.816 133 L CB 0.610 42.622 42.059 -0.078 0.000 1.191 133 L HN 0.789 nan 8.230 nan 0.000 0.431 134 A N 5.872 128.711 122.820 0.030 0.000 2.256 134 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 134 A C -0.794 176.995 177.584 0.341 0.000 1.318 134 A CA -0.519 51.559 52.037 0.069 0.000 0.894 134 A CB 0.608 19.566 19.000 -0.070 0.000 1.165 134 A HN 0.491 nan 8.150 nan 0.000 0.525 135 V N 1.650 121.725 119.914 0.268 0.000 2.612 135 V HA 0.774 4.894 4.120 -0.000 0.000 0.301 135 V C 0.780 177.081 176.094 0.345 0.000 1.046 135 V CA -0.095 62.373 62.300 0.280 0.000 0.946 135 V CB 2.034 33.931 31.823 0.123 0.000 1.003 135 V HN 1.056 nan 8.190 nan 0.000 0.459 136 G N 2.245 111.119 108.800 0.124 0.000 2.814 136 G HA2 0.714 4.674 3.960 -0.000 0.000 0.300 136 G HA3 0.714 4.674 3.960 -0.000 0.000 0.300 136 G C -0.675 174.191 174.900 -0.057 0.000 1.406 136 G CA -0.024 45.095 45.100 0.032 0.000 1.041 136 G HN 1.104 nan 8.290 nan 0.000 0.532 137 A N 2.544 125.362 122.820 -0.005 0.000 2.449 137 A HA 0.925 5.245 4.320 -0.000 0.000 0.302 137 A C -0.849 176.725 177.584 -0.016 0.000 1.048 137 A CA -0.695 51.331 52.037 -0.019 0.000 0.708 137 A CB 2.075 21.067 19.000 -0.014 0.000 1.274 137 A HN 0.423 nan 8.150 nan 0.000 0.410 138 E N 0.645 120.833 120.200 -0.019 0.000 2.291 138 E HA 0.494 4.844 4.350 -0.000 0.000 0.276 138 E C -1.069 175.520 176.600 -0.019 0.000 0.896 138 E CA -0.365 56.020 56.400 -0.026 0.000 0.774 138 E CB 2.030 31.711 29.700 -0.031 0.000 1.227 138 E HN 0.841 nan 8.360 nan 0.000 0.413 139 A N 4.456 127.263 122.820 -0.021 0.000 3.232 139 A HA 0.284 4.604 4.320 -0.000 0.000 0.312 139 A C 1.170 178.737 177.584 -0.029 0.000 1.185 139 A CA -0.252 51.779 52.037 -0.010 0.000 1.011 139 A CB -0.477 18.527 19.000 0.006 0.000 1.096 139 A HN 0.640 nan 8.150 nan 0.000 0.543 140 L N 0.428 121.616 121.223 -0.058 0.000 2.189 140 L HA -0.243 4.096 4.340 -0.000 0.000 0.214 140 L C 2.870 179.682 176.870 -0.097 0.000 1.097 140 L CA 1.815 56.576 54.840 -0.133 0.000 0.764 140 L CB -0.289 41.660 42.059 -0.184 0.000 0.900 140 L HN 0.761 nan 8.230 nan 0.000 0.436 141 S N -0.821 114.885 115.700 0.011 0.000 2.442 141 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 141 S C 1.853 176.519 174.600 0.111 0.000 1.007 141 S CA 0.696 58.960 58.200 0.106 0.000 0.965 141 S CB -0.199 63.191 63.200 0.316 0.000 0.773 141 S HN 0.334 nan 8.310 nan 0.000 0.504 142 K N 1.631 122.063 120.400 0.054 0.000 2.296 142 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 142 K C 1.910 178.535 176.600 0.041 0.000 1.048 142 K CA 1.039 57.377 56.287 0.086 0.000 0.966 142 K CB -0.451 32.115 32.500 0.111 0.000 0.754 142 K HN 0.834 nan 8.250 nan 0.000 0.466 143 I N -2.851 117.685 120.570 -0.056 0.000 4.082 143 I HA 0.283 4.452 4.170 -0.000 0.000 0.337 143 I C 0.613 176.677 176.117 -0.088 0.000 1.352 143 I CA -0.500 60.755 61.300 -0.076 0.000 1.097 143 I CB 0.428 38.267 38.000 -0.267 0.000 1.048 143 I HN -0.186 nan 8.210 nan 0.000 0.393 144 I N 2.442 122.880 120.570 -0.220 0.000 2.779 144 I HA 0.071 4.241 4.170 -0.000 0.000 0.285 144 I C -0.290 175.607 176.117 -0.367 0.000 1.134 144 I CA 0.109 61.208 61.300 -0.335 0.000 1.398 144 I CB 0.883 38.527 38.000 -0.594 0.000 1.404 144 I HN 0.173 nan 8.210 nan 0.000 0.587 145 D N 5.496 125.773 120.400 -0.205 0.000 2.479 145 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 145 D C 0.355 176.647 176.300 -0.013 0.000 1.131 145 D CA -0.231 53.734 54.000 -0.058 0.000 0.916 145 D CB 0.292 41.120 40.800 0.047 0.000 1.022 145 D HN 0.430 nan 8.370 nan 0.000 0.515 146 W N 2.255 123.682 121.300 0.213 0.000 2.341 146 W HA -0.143 4.517 4.660 -0.000 0.000 0.283 146 W C 1.295 178.034 176.519 0.367 0.000 1.215 146 W CA 0.514 58.040 57.345 0.302 0.000 1.211 146 W CB -0.346 29.252 29.460 0.230 0.000 1.131 146 W HN 0.473 nan 8.180 nan 0.000 0.552 147 N N -0.362 118.603 118.700 0.442 0.000 2.383 147 N HA -0.062 4.678 4.740 -0.000 0.000 0.192 147 N C -0.185 175.460 175.510 0.224 0.000 1.141 147 N CA -0.023 53.240 53.050 0.354 0.000 0.851 147 N CB -0.022 38.627 38.487 0.269 0.000 0.976 147 N HN -0.088 nan 8.380 nan 0.000 0.465 148 D N 0.966 121.481 120.400 0.192 0.000 2.499 148 D HA 0.070 4.709 4.640 -0.000 0.000 0.225 148 D C 1.184 177.545 176.300 0.101 0.000 1.124 148 D CA -0.659 53.415 54.000 0.123 0.000 0.938 148 D CB 0.427 41.287 40.800 0.099 0.000 1.014 148 D HN 0.167 nan 8.370 nan 0.000 0.517 149 R N 2.617 123.168 120.500 0.085 0.000 2.204 149 R HA -0.210 4.130 4.340 -0.000 0.000 0.253 149 R C 1.232 177.623 176.300 0.151 0.000 1.172 149 R CA 2.020 58.168 56.100 0.080 0.000 0.994 149 R CB -0.397 29.915 30.300 0.020 0.000 0.874 149 R HN 0.211 nan 8.270 nan 0.000 0.462 150 A N -0.361 122.535 122.820 0.127 0.000 2.275 150 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 150 A C 1.719 179.306 177.584 0.006 0.000 1.201 150 A CA 0.751 52.866 52.037 0.131 0.000 0.843 150 A CB 0.002 19.077 19.000 0.125 0.000 0.873 150 A HN 0.646 nan 8.150 nan 0.000 0.492 151 T N -5.496 109.055 114.554 -0.005 0.000 3.177 151 T HA 0.337 4.687 4.350 -0.000 0.000 0.262 151 T C 1.943 176.612 174.700 -0.051 0.000 0.959 151 T CA 0.992 63.084 62.100 -0.015 0.000 0.996 151 T CB -0.647 68.291 68.868 0.117 0.000 1.185 151 T HN 0.473 nan 8.240 nan 0.000 0.486 152 A N 1.867 124.677 122.820 -0.016 0.000 2.084 152 A HA 0.064 4.384 4.320 -0.000 0.000 0.221 152 A C 2.320 179.818 177.584 -0.143 0.000 1.161 152 A CA 1.991 54.026 52.037 -0.004 0.000 0.653 152 A CB -1.033 18.087 19.000 0.199 0.000 0.802 152 A HN 1.178 nan 8.150 nan 0.000 0.457 153 V N -3.884 115.792 119.914 -0.397 0.000 3.621 153 V HA 0.267 4.386 4.120 -0.000 0.000 0.285 153 V C 1.537 177.388 176.094 -0.406 0.000 1.346 153 V CA 0.686 62.596 62.300 -0.650 0.000 1.104 153 V CB -0.452 30.928 31.823 -0.737 0.000 0.913 153 V HN 0.369 nan 8.190 nan 0.000 0.432 154 L N -1.052 119.877 121.223 -0.491 0.000 2.416 154 L HA 0.408 4.748 4.340 -0.000 0.000 0.216 154 L C 0.584 177.003 176.870 -0.752 0.000 1.098 154 L CA 0.529 54.935 54.840 -0.722 0.000 0.840 154 L CB -0.147 41.264 42.059 -1.081 0.000 0.981 154 L HN 0.258 nan 8.230 nan 0.000 0.462 155 F N -0.300 119.643 119.950 -0.011 0.000 2.523 155 F HA 0.724 5.251 4.527 -0.000 0.000 0.329 155 F C 0.709 176.553 175.800 0.074 0.000 1.061 155 F CA -1.134 56.877 58.000 0.019 0.000 0.967 155 F CB 1.284 40.274 39.000 -0.016 0.000 1.218 155 F HN -0.254 nan 8.300 nan 0.000 0.480 156 G N 0.032 109.001 108.800 0.281 0.000 2.642 156 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 156 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 156 G C -1.899 173.080 174.900 0.133 0.000 1.341 156 G CA -0.721 44.498 45.100 0.197 0.000 0.916 156 G HN 0.400 nan 8.290 nan 0.000 0.474 157 D N -0.800 119.647 120.400 0.079 0.000 2.277 157 D HA 0.737 5.377 4.640 -0.000 0.000 0.250 157 D C 0.510 176.780 176.300 -0.049 0.000 1.032 157 D CA 0.436 54.450 54.000 0.023 0.000 0.947 157 D CB 1.879 42.693 40.800 0.024 0.000 1.159 157 D HN 0.853 nan 8.370 nan 0.000 0.460 158 G N -1.383 107.386 108.800 -0.051 0.000 2.325 158 G HA2 0.542 4.501 3.960 -0.000 0.000 0.297 158 G HA3 0.542 4.501 3.960 -0.000 0.000 0.297 158 G C -1.208 173.666 174.900 -0.042 0.000 1.448 158 G CA -0.411 44.628 45.100 -0.101 0.000 0.838 158 G HN 0.595 nan 8.290 nan 0.000 0.579 159 G N -1.579 107.209 108.800 -0.021 0.000 2.660 159 G HA2 1.003 4.963 3.960 -0.000 0.000 0.294 159 G HA3 1.003 4.963 3.960 -0.000 0.000 0.294 159 G C -0.338 174.521 174.900 -0.068 0.000 1.369 159 G CA 0.158 45.249 45.100 -0.014 0.000 0.912 159 G HN 1.690 nan 8.290 nan 0.000 0.479 160 G N -1.447 107.272 108.800 -0.134 0.000 2.704 160 G HA2 0.935 4.895 3.960 -0.000 0.000 0.293 160 G HA3 0.935 4.895 3.960 -0.000 0.000 0.293 160 G C -1.140 173.674 174.900 -0.144 0.000 1.421 160 G CA 0.186 45.160 45.100 -0.209 0.000 0.870 160 G HN 1.753 nan 8.290 nan 0.000 0.492 161 A N -0.822 121.978 122.820 -0.032 0.000 2.604 161 A HA 1.050 5.370 4.320 -0.000 0.000 0.295 161 A C -0.604 177.133 177.584 0.256 0.000 1.067 161 A CA 0.084 52.213 52.037 0.153 0.000 0.683 161 A CB 1.456 20.505 19.000 0.081 0.000 1.281 161 A HN 2.481 nan 8.150 nan 0.000 0.407 162 A N 0.168 123.198 122.820 0.351 0.000 2.587 162 A HA 0.780 5.099 4.320 -0.000 0.000 0.293 162 A C -1.430 176.228 177.584 0.123 0.000 1.087 162 A CA -0.495 51.706 52.037 0.273 0.000 0.692 162 A CB 1.416 20.691 19.000 0.457 0.000 1.291 162 A HN 1.590 nan 8.150 nan 0.000 0.407 163 V N 1.267 121.196 119.914 0.025 0.000 2.459 163 V HA 0.505 4.624 4.120 -0.000 0.000 0.295 163 V C -0.431 175.650 176.094 -0.021 0.000 1.029 163 V CA -0.432 61.853 62.300 -0.025 0.000 0.874 163 V CB 1.555 33.332 31.823 -0.077 0.000 0.985 163 V HN 0.679 nan 8.190 nan 0.000 0.438 164 V N 4.361 124.275 119.914 0.001 0.000 2.435 164 V HA 0.978 5.098 4.120 -0.000 0.000 0.290 164 V C 0.579 176.683 176.094 0.016 0.000 1.030 164 V CA 0.234 62.562 62.300 0.048 0.000 0.881 164 V CB 1.217 33.096 31.823 0.092 0.000 0.983 164 V HN 1.070 nan 8.190 nan 0.000 0.445 165 G N 3.226 112.039 108.800 0.022 0.000 2.548 165 G HA2 0.432 4.391 3.960 -0.000 0.000 0.301 165 G HA3 0.432 4.391 3.960 -0.000 0.000 0.301 165 G C -1.293 173.613 174.900 0.010 0.000 1.349 165 G CA -0.938 44.163 45.100 0.001 0.000 0.792 165 G HN 0.658 nan 8.290 nan 0.000 0.481 166 K N -0.203 120.196 120.400 -0.003 0.000 2.412 166 K HA 0.438 4.758 4.320 -0.000 0.000 0.281 166 K C 0.167 176.751 176.600 -0.025 0.000 1.027 166 K CA -0.246 56.043 56.287 0.003 0.000 0.989 166 K CB 0.531 33.029 32.500 -0.002 0.000 0.935 166 K HN 0.757 nan 8.250 nan 0.000 0.475 167 V N 1.060 120.966 119.914 -0.014 0.000 3.001 167 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 167 V C -0.239 175.850 176.094 -0.007 0.000 1.099 167 V CA -1.340 60.925 62.300 -0.058 0.000 0.989 167 V CB 1.526 33.297 31.823 -0.086 0.000 1.040 167 V HN 0.831 nan 8.190 nan 0.000 0.434 168 R N 1.099 121.568 120.500 -0.051 0.000 2.758 168 R HA 0.103 4.442 4.340 -0.000 0.000 0.263 168 R C 0.480 176.900 176.300 0.199 0.000 1.010 168 R CA 0.075 56.199 56.100 0.039 0.000 1.114 168 R CB 0.335 30.619 30.300 -0.027 0.000 0.985 168 R HN 0.910 nan 8.270 nan 0.000 0.439 169 E N 0.408 120.700 120.200 0.154 0.000 2.452 169 E HA -0.067 4.282 4.350 -0.000 0.000 0.261 169 E C 0.639 177.329 176.600 0.151 0.000 0.987 169 E CA 1.134 57.613 56.400 0.132 0.000 0.926 169 E CB 0.364 30.110 29.700 0.076 0.000 0.934 169 E HN 0.772 nan 8.360 nan 0.000 0.452 170 G N 3.087 111.916 108.800 0.049 0.000 2.194 170 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 170 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 170 G C -0.575 174.150 174.900 -0.293 0.000 0.987 170 G CA 0.296 45.316 45.100 -0.133 0.000 0.635 170 G HN 0.509 nan 8.290 nan 0.000 0.520 171 Y N -0.223 120.069 120.300 -0.013 0.000 2.630 171 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 171 Y C 0.997 176.852 175.900 -0.076 0.000 1.051 171 Y CA 0.120 58.190 58.100 -0.050 0.000 1.121 171 Y CB 1.638 40.045 38.460 -0.088 0.000 1.299 171 Y HN 1.294 nan 8.280 nan 0.000 0.498 172 G N -0.143 108.666 108.800 0.015 0.000 2.526 172 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.250 172 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.250 172 G C -1.449 173.295 174.900 -0.259 0.000 1.289 172 G CA -1.307 43.702 45.100 -0.152 0.000 0.947 172 G HN 0.399 nan 8.290 nan 0.000 0.517 173 F N 1.044 120.943 119.950 -0.085 0.000 2.484 173 F HA 0.539 5.066 4.527 -0.000 0.000 0.360 173 F C 2.006 177.649 175.800 -0.261 0.000 1.101 173 F CA 0.263 58.090 58.000 -0.288 0.000 1.251 173 F CB 1.207 39.893 39.000 -0.523 0.000 1.132 173 F HN 0.428 nan 8.300 nan 0.000 0.570 174 R N 0.440 120.863 120.500 -0.129 0.000 2.316 174 R HA 0.198 4.537 4.340 -0.000 0.000 0.201 174 R C -0.314 175.898 176.300 -0.147 0.000 0.888 174 R CA 0.459 56.490 56.100 -0.116 0.000 1.041 174 R CB 0.504 30.724 30.300 -0.134 0.000 1.115 174 R HN 0.678 nan 8.270 nan 0.000 0.559 175 S N -0.742 114.800 115.700 -0.264 0.000 2.567 175 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 175 S C -1.341 173.009 174.600 -0.418 0.000 1.152 175 S CA -0.968 57.094 58.200 -0.228 0.000 0.835 175 S CB 1.341 64.477 63.200 -0.107 0.000 1.115 175 S HN -0.006 nan 8.310 nan 0.000 0.459 176 F N 0.221 120.126 119.950 -0.075 0.000 2.578 176 F HA 0.731 5.258 4.527 -0.000 0.000 0.311 176 F C -0.699 175.063 175.800 -0.062 0.000 1.094 176 F CA -0.745 57.195 58.000 -0.100 0.000 0.923 176 F CB 2.558 41.440 39.000 -0.197 0.000 1.230 176 F HN 0.569 nan 8.300 nan 0.000 0.450 177 V N 4.922 124.936 119.914 0.167 0.000 2.482 177 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 177 V C -0.779 175.359 176.094 0.073 0.000 1.026 177 V CA -0.614 61.760 62.300 0.124 0.000 0.856 177 V CB 1.819 33.741 31.823 0.166 0.000 1.001 177 V HN 0.543 nan 8.190 nan 0.000 0.424 178 L N 4.195 125.382 121.223 -0.060 0.000 2.381 178 L HA 1.031 5.371 4.340 -0.000 0.000 0.268 178 L C 0.329 176.991 176.870 -0.346 0.000 0.997 178 L CA -0.425 54.244 54.840 -0.285 0.000 0.818 178 L CB 2.379 44.084 42.059 -0.591 0.000 1.310 178 L HN 0.743 nan 8.230 nan 0.000 0.416 179 G N 0.993 109.353 108.800 -0.732 0.000 2.660 179 G HA2 0.840 4.800 3.960 -0.000 0.000 0.290 179 G HA3 0.840 4.800 3.960 -0.000 0.000 0.290 179 G C -2.150 171.869 174.900 -1.468 0.000 1.432 179 G CA -0.221 44.184 45.100 -1.159 0.000 0.807 179 G HN 0.828 nan 8.290 nan 0.000 0.485 180 A N -0.001 122.162 122.820 -1.095 0.000 2.574 180 A HA 0.758 5.077 4.320 -0.000 0.000 0.297 180 A C -2.050 175.474 177.584 -0.099 0.000 1.062 180 A CA -0.466 51.246 52.037 -0.542 0.000 0.686 180 A CB 2.414 21.298 19.000 -0.193 0.000 1.285 180 A HN 0.659 nan 8.150 nan 0.000 0.403 181 D N 1.460 121.948 120.400 0.146 0.000 2.364 181 D HA 0.348 4.988 4.640 -0.000 0.000 0.251 181 D C 1.065 177.427 176.300 0.103 0.000 1.282 181 D CA 0.410 54.537 54.000 0.213 0.000 0.927 181 D CB 0.903 41.911 40.800 0.347 0.000 1.267 181 D HN 0.699 nan 8.370 nan 0.000 0.531 182 G N 1.343 110.180 108.800 0.061 0.000 2.535 182 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 182 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 182 G C 1.381 176.305 174.900 0.040 0.000 1.122 182 G CA 1.396 46.520 45.100 0.041 0.000 0.769 182 G HN 0.515 nan 8.290 nan 0.000 0.549 183 T N -2.433 112.149 114.554 0.046 0.000 3.113 183 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 183 T C 1.948 176.670 174.700 0.037 0.000 1.143 183 T CA 1.025 63.148 62.100 0.039 0.000 1.090 183 T CB 0.212 69.105 68.868 0.041 0.000 0.922 183 T HN 0.137 nan 8.240 nan 0.000 0.521 184 G N -0.072 108.745 108.800 0.028 0.000 3.371 184 G HA2 0.515 4.475 3.960 -0.000 0.000 0.248 184 G HA3 0.515 4.475 3.960 -0.000 0.000 0.248 184 G C 1.362 176.297 174.900 0.058 0.000 1.161 184 G CA 0.203 45.308 45.100 0.009 0.000 0.796 184 G HN 0.581 nan 8.290 nan 0.000 0.539 185 A N 2.094 124.960 122.820 0.077 0.000 1.883 185 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 185 A C 2.250 179.975 177.584 0.235 0.000 1.186 185 A CA 1.918 54.026 52.037 0.118 0.000 0.624 185 A CB -0.285 18.753 19.000 0.062 0.000 0.822 185 A HN 0.505 nan 8.150 nan 0.000 0.444 186 K N -0.741 119.785 120.400 0.210 0.000 2.362 186 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 186 K C 1.082 177.971 176.600 0.481 0.000 1.046 186 K CA 1.266 57.764 56.287 0.352 0.000 0.952 186 K CB -0.034 32.577 32.500 0.186 0.000 0.753 186 K HN 0.281 nan 8.250 nan 0.000 0.466 187 E N 0.664 121.042 120.200 0.297 0.000 2.208 187 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 187 E C 0.012 176.694 176.600 0.137 0.000 0.988 187 E CA 0.534 57.065 56.400 0.218 0.000 0.828 187 E CB 0.066 29.828 29.700 0.102 0.000 0.763 187 E HN 0.259 nan 8.360 nan 0.000 0.478 188 L N 0.247 121.570 121.223 0.167 0.000 2.614 188 L HA 0.280 4.619 4.340 -0.000 0.000 0.264 188 L C -1.644 175.323 176.870 0.161 0.000 0.940 188 L CA -0.880 53.985 54.840 0.041 0.000 0.903 188 L CB 1.067 43.175 42.059 0.082 0.000 1.306 188 L HN 0.038 nan 8.230 nan 0.000 0.410 189 Y N 1.915 122.310 120.300 0.157 0.000 2.788 189 Y HA 0.775 5.324 4.550 -0.000 0.000 0.335 189 Y C -1.397 174.608 175.900 0.174 0.000 1.287 189 Y CA -1.139 57.047 58.100 0.143 0.000 1.068 189 Y CB 1.118 39.655 38.460 0.128 0.000 1.340 189 Y HN 0.664 nan 8.280 nan 0.000 0.449 190 H N 1.057 120.344 119.070 0.362 0.000 3.298 190 H HA 0.586 5.142 4.556 -0.000 0.000 0.328 190 H C -1.094 174.332 175.328 0.164 0.000 1.278 190 H CA -0.271 55.915 56.048 0.229 0.000 1.609 190 H CB 1.166 30.974 29.762 0.076 0.000 2.082 190 H HN 1.286 nan 8.280 nan 0.000 0.465 191 A N 2.194 125.068 122.820 0.091 0.000 2.536 191 A HA 0.234 4.554 4.320 -0.000 0.000 0.234 191 A C 1.257 178.927 177.584 0.143 0.000 1.076 191 A CA 0.625 52.702 52.037 0.067 0.000 0.769 191 A CB 0.081 19.068 19.000 -0.021 0.000 1.020 191 A HN 0.907 nan 8.150 nan 0.000 0.508 192 C N -0.529 118.830 119.300 0.099 0.000 3.296 192 C HA 0.398 4.857 4.460 -0.000 0.000 0.561 192 C C 1.474 176.503 174.990 0.065 0.000 1.292 192 C CA 0.982 60.062 59.018 0.103 0.000 2.601 192 C CB -0.253 27.546 27.740 0.097 0.000 3.617 192 C HN 0.630 nan 8.230 nan 0.000 0.502 193 V N 1.196 121.137 119.914 0.045 0.000 3.408 193 V HA 0.522 4.641 4.120 -0.000 0.000 0.263 193 V C 0.862 176.965 176.094 0.015 0.000 1.503 193 V CA 0.821 63.141 62.300 0.033 0.000 1.046 193 V CB 0.307 32.152 31.823 0.037 0.000 0.851 193 V HN 0.570 nan 8.190 nan 0.000 0.435 194 A N 1.553 124.375 122.820 0.003 0.000 2.340 194 A HA 0.782 5.102 4.320 -0.000 0.000 0.331 194 A C -1.951 175.611 177.584 -0.035 0.000 1.140 194 A CA -1.354 50.672 52.037 -0.017 0.000 0.801 194 A CB 1.086 20.072 19.000 -0.025 0.000 1.234 194 A HN 0.139 nan 8.150 nan 0.000 0.469 195 P HA 0.167 nan 4.420 nan 0.000 0.261 195 P C -0.397 176.846 177.300 -0.094 0.000 1.268 195 P CA 0.240 63.305 63.100 -0.058 0.000 0.833 195 P CB 0.207 31.884 31.700 -0.039 0.000 1.231 196 R N -0.895 119.545 120.500 -0.101 0.000 2.707 196 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 196 R C -1.144 175.077 176.300 -0.133 0.000 1.011 196 R CA -0.991 55.031 56.100 -0.131 0.000 0.893 196 R CB 0.137 30.382 30.300 -0.091 0.000 1.233 196 R HN -0.213 nan 8.270 nan 0.000 0.464 197 L N 2.371 123.494 121.223 -0.166 0.000 2.399 197 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 197 L C -1.451 175.373 176.870 -0.077 0.000 1.089 197 L CA -2.364 52.398 54.840 -0.129 0.000 0.802 197 L CB 1.410 43.370 42.059 -0.164 0.000 1.180 197 L HN 0.516 nan 8.230 nan 0.000 0.454 198 P HA -0.236 nan 4.420 nan 0.000 0.217 198 P C 0.769 178.052 177.300 -0.028 0.000 1.158 198 P CA 1.459 64.540 63.100 -0.031 0.000 0.887 198 P CB 0.000 31.689 31.700 -0.019 0.000 0.792 199 D N -1.777 118.607 120.400 -0.026 0.000 2.392 199 D HA -0.034 4.605 4.640 -0.000 0.000 0.228 199 D C 1.395 177.677 176.300 -0.029 0.000 1.003 199 D CA 1.163 55.151 54.000 -0.019 0.000 0.917 199 D CB -0.844 39.952 40.800 -0.007 0.000 0.890 199 D HN 0.323 nan 8.370 nan 0.000 0.532 200 G N -0.453 108.320 108.800 -0.045 0.000 2.194 200 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 200 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 200 G C 0.439 175.295 174.900 -0.073 0.000 0.987 200 G CA 0.195 45.264 45.100 -0.051 0.000 0.635 200 G HN 0.423 nan 8.290 nan 0.000 0.520 201 T N 2.210 116.711 114.554 -0.089 0.000 2.736 201 T HA 0.394 4.744 4.350 -0.000 0.000 0.275 201 T C 0.823 175.405 174.700 -0.197 0.000 0.962 201 T CA 1.118 63.143 62.100 -0.124 0.000 1.214 201 T CB 0.884 69.681 68.868 -0.120 0.000 0.904 201 T HN 0.704 nan 8.240 nan 0.000 0.529 202 S N 4.566 120.177 115.700 -0.148 0.000 2.549 202 S HA 0.249 4.719 4.470 -0.000 0.000 0.286 202 S C 0.237 174.714 174.600 -0.206 0.000 1.314 202 S CA -0.463 57.649 58.200 -0.146 0.000 1.062 202 S CB 0.007 63.155 63.200 -0.086 0.000 0.865 202 S HN 0.550 nan 8.310 nan 0.000 0.498 203 M N 4.256 123.720 119.600 -0.227 0.000 2.238 203 M HA 0.363 4.843 4.480 -0.000 0.000 0.350 203 M C 0.003 176.306 176.300 0.005 0.000 1.138 203 M CA -0.874 54.303 55.300 -0.204 0.000 1.040 203 M CB 1.557 33.966 32.600 -0.317 0.000 1.639 203 M HN 0.521 nan 8.290 nan 0.000 0.451 204 K N 1.858 122.347 120.400 0.148 0.000 2.132 204 K HA 0.089 4.409 4.320 -0.000 0.000 0.240 204 K C 1.252 177.870 176.600 0.030 0.000 1.036 204 K CA -0.161 56.175 56.287 0.081 0.000 0.888 204 K CB 0.336 32.901 32.500 0.108 0.000 1.071 204 K HN 0.624 nan 8.250 nan 0.000 0.502 205 N N 0.807 119.509 118.700 0.003 0.000 2.223 205 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 205 N C 0.054 175.490 175.510 -0.124 0.000 1.016 205 N CA 1.354 54.383 53.050 -0.036 0.000 0.863 205 N CB 0.124 38.613 38.487 0.003 0.000 0.983 205 N HN 0.258 nan 8.380 nan 0.000 0.429 206 R N 0.022 120.473 120.500 -0.082 0.000 2.981 206 R HA 0.376 4.716 4.340 -0.000 0.000 0.228 206 R C -0.143 176.102 176.300 -0.092 0.000 1.421 206 R CA -1.078 54.955 56.100 -0.112 0.000 1.073 206 R CB 0.664 30.992 30.300 0.048 0.000 1.568 206 R HN 0.096 nan 8.270 nan 0.000 0.514 207 L N 1.741 123.022 121.223 0.098 0.000 2.513 207 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 207 L C -0.893 175.986 176.870 0.015 0.000 1.187 207 L CA 0.108 55.017 54.840 0.115 0.000 0.895 207 L CB 0.051 42.198 42.059 0.147 0.000 1.147 207 L HN 0.442 nan 8.230 nan 0.000 0.483 208 Y N 6.774 126.900 120.300 -0.291 0.000 2.509 208 Y HA 0.635 5.184 4.550 -0.000 0.000 0.341 208 Y C -0.682 175.015 175.900 -0.338 0.000 1.038 208 Y CA -1.320 56.562 58.100 -0.362 0.000 1.089 208 Y CB 1.621 39.708 38.460 -0.623 0.000 1.241 208 Y HN 0.658 nan 8.280 nan 0.000 0.468 209 M N 6.630 125.390 119.600 -1.400 0.000 2.272 209 M HA 0.220 4.700 4.480 -0.000 0.000 0.240 209 M C -1.910 173.910 176.300 -0.800 0.000 0.991 209 M CA -0.397 54.369 55.300 -0.889 0.000 1.008 209 M CB 0.866 33.297 32.600 -0.282 0.000 2.221 209 M HN 0.812 nan 8.290 nan 0.000 0.469 210 N N 3.040 121.394 118.700 -0.576 0.000 2.434 210 N HA 0.117 4.857 4.740 -0.000 0.000 0.273 210 N C 0.906 176.394 175.510 -0.038 0.000 1.210 210 N CA 0.820 53.788 53.050 -0.136 0.000 0.992 210 N CB 1.081 39.634 38.487 0.111 0.000 1.355 210 N HN 0.969 nan 8.380 nan 0.000 0.495 211 G N 3.629 112.409 108.800 -0.034 0.000 2.422 211 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 211 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 211 G C 1.579 176.533 174.900 0.090 0.000 1.146 211 G CA 0.388 45.508 45.100 0.034 0.000 0.769 211 G HN 0.579 nan 8.290 nan 0.000 0.547 212 R N 0.155 120.691 120.500 0.059 0.000 2.081 212 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 212 R C 2.446 178.814 176.300 0.114 0.000 1.131 212 R CA 1.241 57.369 56.100 0.047 0.000 0.960 212 R CB -0.234 30.076 30.300 0.017 0.000 0.856 212 R HN 0.261 nan 8.270 nan 0.000 0.436 213 E N 0.675 120.945 120.200 0.116 0.000 2.028 213 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 213 E C 2.230 178.952 176.600 0.203 0.000 0.988 213 E CA 1.010 57.492 56.400 0.137 0.000 0.799 213 E CB -0.427 29.337 29.700 0.107 0.000 0.755 213 E HN 0.089 nan 8.360 nan 0.000 0.447 214 V N 1.579 121.618 119.914 0.209 0.000 2.660 214 V HA -0.234 3.886 4.120 -0.000 0.000 0.257 214 V C 2.054 178.276 176.094 0.215 0.000 1.088 214 V CA 1.558 64.039 62.300 0.302 0.000 1.106 214 V CB -0.640 31.348 31.823 0.275 0.000 0.686 214 V HN 0.111 nan 8.190 nan 0.000 0.481 215 F N 1.141 121.106 119.950 0.025 0.000 2.094 215 F HA -0.014 4.513 4.527 -0.000 0.000 0.291 215 F C 2.347 178.078 175.800 -0.116 0.000 1.109 215 F CA 1.526 59.482 58.000 -0.073 0.000 1.221 215 F CB -0.350 38.624 39.000 -0.043 0.000 1.014 215 F HN -0.043 nan 8.300 nan 0.000 0.473 216 K N -0.139 120.497 120.400 0.393 0.000 2.034 216 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 216 K C 2.093 178.714 176.600 0.036 0.000 1.051 216 K CA 2.314 58.738 56.287 0.229 0.000 0.931 216 K CB -1.139 31.461 32.500 0.166 0.000 0.715 216 K HN 0.391 nan 8.250 nan 0.000 0.446 217 F N 1.978 121.877 119.950 -0.085 0.000 2.091 217 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 217 F C 2.225 177.835 175.800 -0.317 0.000 1.103 217 F CA 1.492 59.396 58.000 -0.159 0.000 1.228 217 F CB -0.715 38.233 39.000 -0.086 0.000 0.984 217 F HN 0.028 nan 8.300 nan 0.000 0.477 218 A N 0.662 122.894 122.820 -0.981 0.000 1.859 218 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 218 A C 2.313 179.324 177.584 -0.955 0.000 1.198 218 A CA 2.811 53.892 52.037 -1.593 0.000 0.629 218 A CB -1.544 16.264 19.000 -1.988 0.000 0.830 218 A HN 0.346 nan 8.150 nan 0.000 0.446 219 V N -0.003 119.505 119.914 -0.678 0.000 2.490 219 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 219 V C 2.577 178.483 176.094 -0.313 0.000 1.061 219 V CA 2.271 64.311 62.300 -0.434 0.000 1.064 219 V CB -0.986 30.638 31.823 -0.331 0.000 0.670 219 V HN 0.620 nan 8.190 nan 0.000 0.461 220 R N 0.030 120.345 120.500 -0.308 0.000 2.064 220 R HA -0.125 4.214 4.340 -0.000 0.000 0.228 220 R C 2.438 178.573 176.300 -0.274 0.000 1.144 220 R CA 1.889 57.852 56.100 -0.228 0.000 0.932 220 R CB -0.644 29.559 30.300 -0.163 0.000 0.833 220 R HN 0.337 nan 8.270 nan 0.000 0.429 221 V N 1.206 120.869 119.914 -0.418 0.000 2.407 221 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 221 V C 2.234 178.178 176.094 -0.251 0.000 1.055 221 V CA 1.862 63.902 62.300 -0.433 0.000 1.049 221 V CB -0.259 31.159 31.823 -0.674 0.000 0.662 221 V HN 0.435 nan 8.190 nan 0.000 0.455 222 M N 0.054 119.515 119.600 -0.233 0.000 2.082 222 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 222 M C 2.073 178.356 176.300 -0.029 0.000 1.069 222 M CA 2.377 57.642 55.300 -0.058 0.000 1.102 222 M CB -0.888 31.676 32.600 -0.060 0.000 1.336 222 M HN 0.492 nan 8.290 nan 0.000 0.404 223 N N -0.285 118.366 118.700 -0.082 0.000 2.109 223 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 223 N C 1.699 177.191 175.510 -0.030 0.000 1.034 223 N CA 1.838 54.855 53.050 -0.054 0.000 0.846 223 N CB -0.768 37.669 38.487 -0.083 0.000 1.010 223 N HN 0.333 nan 8.380 nan 0.000 0.425 224 T N 1.682 116.199 114.554 -0.061 0.000 2.652 224 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 224 T C 2.057 176.762 174.700 0.008 0.000 1.039 224 T CA 1.612 63.688 62.100 -0.040 0.000 1.153 224 T CB -0.421 68.397 68.868 -0.083 0.000 0.863 224 T HN 0.345 nan 8.240 nan 0.000 0.428 225 A N 1.256 124.087 122.820 0.018 0.000 1.877 225 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 225 A C 2.586 180.239 177.584 0.115 0.000 1.186 225 A CA 2.182 54.288 52.037 0.115 0.000 0.620 225 A CB -1.349 17.770 19.000 0.199 0.000 0.822 225 A HN 0.476 nan 8.150 nan 0.000 0.443 226 T N 0.540 115.157 114.554 0.105 0.000 2.652 226 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 226 T C 1.830 176.595 174.700 0.109 0.000 1.039 226 T CA 1.574 63.752 62.100 0.131 0.000 1.153 226 T CB -0.426 68.543 68.868 0.169 0.000 0.863 226 T HN 0.363 nan 8.240 nan 0.000 0.428 227 L N 0.532 121.802 121.223 0.077 0.000 2.046 227 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 227 L C 2.809 179.708 176.870 0.048 0.000 1.077 227 L CA 1.446 56.321 54.840 0.058 0.000 0.747 227 L CB -0.501 41.576 42.059 0.030 0.000 0.896 227 L HN 0.372 nan 8.230 nan 0.000 0.432 228 E N 0.183 120.414 120.200 0.053 0.000 2.051 228 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 228 E C 2.237 178.866 176.600 0.047 0.000 0.991 228 E CA 1.231 57.663 56.400 0.053 0.000 0.799 228 E CB 0.003 29.747 29.700 0.075 0.000 0.748 228 E HN 0.463 nan 8.360 nan 0.000 0.449 229 A N 1.103 123.957 122.820 0.057 0.000 1.883 229 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 229 A C 2.155 179.736 177.584 -0.004 0.000 1.186 229 A CA 1.397 53.452 52.037 0.030 0.000 0.624 229 A CB -0.676 18.349 19.000 0.041 0.000 0.822 229 A HN 0.306 nan 8.150 nan 0.000 0.444 230 I N -0.779 119.797 120.570 0.010 0.000 2.226 230 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 230 I C 2.679 178.782 176.117 -0.023 0.000 1.100 230 I CA 1.630 62.923 61.300 -0.013 0.000 1.374 230 I CB -0.341 37.677 38.000 0.031 0.000 1.057 230 I HN 0.441 nan 8.210 nan 0.000 0.413 231 E N 1.527 121.726 120.200 -0.002 0.000 2.047 231 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 231 E C 2.145 178.736 176.600 -0.014 0.000 0.987 231 E CA 1.360 57.757 56.400 -0.005 0.000 0.799 231 E CB 0.005 29.710 29.700 0.008 0.000 0.752 231 E HN 0.320 nan 8.360 nan 0.000 0.449 232 K N -0.013 120.383 120.400 -0.006 0.000 2.152 232 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 232 K C 1.748 178.329 176.600 -0.033 0.000 1.048 232 K CA 1.240 57.522 56.287 -0.008 0.000 0.933 232 K CB -0.118 32.386 32.500 0.006 0.000 0.721 232 K HN 0.093 nan 8.250 nan 0.000 0.447 233 A N -0.120 122.665 122.820 -0.058 0.000 2.208 233 A HA 0.187 4.507 4.320 -0.000 0.000 0.209 233 A C 1.109 178.634 177.584 -0.098 0.000 1.161 233 A CA 0.725 52.706 52.037 -0.094 0.000 0.782 233 A CB -0.340 18.578 19.000 -0.138 0.000 0.816 233 A HN 0.462 nan 8.150 nan 0.000 0.477 234 G N -1.032 107.726 108.800 -0.070 0.000 2.256 234 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.272 234 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.272 234 G C -0.157 174.693 174.900 -0.082 0.000 1.076 234 G CA 0.598 45.661 45.100 -0.063 0.000 0.882 234 G HN 0.517 nan 8.290 nan 0.000 0.497 235 L N -1.137 120.035 121.223 -0.085 0.000 2.301 235 L HA 0.919 5.259 4.340 -0.000 0.000 0.249 235 L C 0.555 177.401 176.870 -0.039 0.000 1.069 235 L CA -0.647 54.141 54.840 -0.088 0.000 0.865 235 L CB 2.251 44.215 42.059 -0.158 0.000 1.467 235 L HN 0.391 nan 8.230 nan 0.000 0.419 236 T N -4.381 110.163 114.554 -0.017 0.000 2.907 236 T HA 0.433 4.783 4.350 -0.000 0.000 0.292 236 T C -2.437 172.294 174.700 0.051 0.000 1.043 236 T CA -1.990 60.120 62.100 0.015 0.000 1.003 236 T CB 2.094 70.971 68.868 0.015 0.000 1.084 236 T HN 0.223 nan 8.240 nan 0.000 0.483 237 P HA -0.177 nan 4.420 nan 0.000 0.218 237 P C 1.048 178.457 177.300 0.182 0.000 1.152 237 P CA 1.306 64.517 63.100 0.185 0.000 0.857 237 P CB 0.021 31.799 31.700 0.130 0.000 0.787 238 E N -0.866 119.394 120.200 0.100 0.000 2.267 238 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 238 E C 1.402 178.055 176.600 0.089 0.000 0.998 238 E CA 1.053 57.503 56.400 0.084 0.000 0.830 238 E CB -0.874 28.855 29.700 0.047 0.000 0.751 238 E HN 0.387 nan 8.360 nan 0.000 0.491 239 D N -0.171 120.278 120.400 0.082 0.000 2.347 239 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 239 D C 0.190 176.560 176.300 0.116 0.000 0.985 239 D CA 0.301 54.359 54.000 0.097 0.000 0.879 239 D CB 0.225 41.063 40.800 0.062 0.000 0.919 239 D HN 0.138 nan 8.370 nan 0.000 0.526 240 I N 1.310 121.926 120.570 0.076 0.000 2.416 240 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 240 I C 1.644 177.772 176.117 0.017 0.000 1.051 240 I CA -0.113 61.166 61.300 -0.034 0.000 1.375 240 I CB 1.470 39.252 38.000 -0.364 0.000 1.407 240 I HN -0.222 nan 8.210 nan 0.000 0.516 241 R N 4.845 125.330 120.500 -0.026 0.000 2.100 241 R HA 0.198 4.538 4.340 -0.000 0.000 0.220 241 R C -0.306 176.002 176.300 0.014 0.000 1.091 241 R CA 1.109 57.209 56.100 -0.000 0.000 0.986 241 R CB 0.128 30.407 30.300 -0.036 0.000 0.888 241 R HN 0.548 nan 8.270 nan 0.000 0.444 242 L N -0.045 121.135 121.223 -0.071 0.000 2.455 242 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 242 L C -1.633 175.157 176.870 -0.133 0.000 0.968 242 L CA -0.609 54.227 54.840 -0.008 0.000 0.827 242 L CB 1.810 43.845 42.059 -0.040 0.000 1.317 242 L HN -0.084 nan 8.230 nan 0.000 0.407 243 F N 4.109 124.070 119.950 0.019 0.000 2.415 243 F HA 0.584 5.111 4.527 -0.000 0.000 0.348 243 F C -0.007 175.822 175.800 0.048 0.000 1.119 243 F CA -0.643 57.376 58.000 0.032 0.000 1.069 243 F CB 1.725 40.733 39.000 0.014 0.000 1.124 243 F HN 0.034 nan 8.300 nan 0.000 0.472 244 V N 5.757 125.762 119.914 0.153 0.000 2.289 244 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 244 V C -2.266 173.935 176.094 0.178 0.000 1.026 244 V CA -1.547 60.841 62.300 0.146 0.000 0.807 244 V CB 0.658 32.546 31.823 0.108 0.000 1.044 244 V HN 0.496 nan 8.190 nan 0.000 0.443 245 P HA 0.210 nan 4.420 nan 0.000 0.282 245 P C -0.271 177.130 177.300 0.168 0.000 1.259 245 P CA -0.451 62.763 63.100 0.190 0.000 0.826 245 P CB 0.993 32.798 31.700 0.175 0.000 1.064 246 H N 2.114 121.212 119.070 0.047 0.000 3.001 246 H HA 0.001 4.557 4.556 -0.000 0.000 0.334 246 H C -0.106 175.210 175.328 -0.019 0.000 1.034 246 H CA 0.108 56.133 56.048 -0.038 0.000 1.420 246 H CB 0.629 30.246 29.762 -0.242 0.000 1.405 246 H HN 0.282 nan 8.280 nan 0.000 0.593 247 Q N 4.620 124.156 119.800 -0.440 0.000 2.835 247 Q HA 0.202 4.542 4.340 -0.000 0.000 0.235 247 Q C 0.246 175.960 176.000 -0.477 0.000 1.313 247 Q CA 0.044 55.651 55.803 -0.328 0.000 1.053 247 Q CB 1.124 29.799 28.738 -0.106 0.000 1.443 247 Q HN 0.681 nan 8.270 nan 0.000 0.576 248 A N 1.841 124.372 122.820 -0.483 0.000 2.013 248 A HA 0.109 4.429 4.320 -0.000 0.000 0.204 248 A C 0.707 178.228 177.584 -0.107 0.000 1.262 248 A CA 0.321 52.199 52.037 -0.266 0.000 0.800 248 A CB 0.634 19.566 19.000 -0.113 0.000 0.909 248 A HN 0.478 nan 8.150 nan 0.000 0.472 249 N N -0.362 118.305 118.700 -0.054 0.000 2.537 249 N HA 0.143 4.883 4.740 -0.000 0.000 0.281 249 N C -0.265 175.241 175.510 -0.007 0.000 1.097 249 N CA -0.439 52.591 53.050 -0.034 0.000 0.964 249 N CB 1.661 40.150 38.487 0.003 0.000 1.588 249 N HN -0.009 nan 8.380 nan 0.000 0.511 250 L N 4.676 125.894 121.223 -0.009 0.000 2.191 250 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 250 L C 2.201 179.131 176.870 0.100 0.000 1.103 250 L CA 1.662 56.528 54.840 0.044 0.000 0.769 250 L CB -0.133 41.918 42.059 -0.014 0.000 0.908 250 L HN 0.535 nan 8.230 nan 0.000 0.438 251 R N -0.520 120.023 120.500 0.072 0.000 2.066 251 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 251 R C 2.274 178.598 176.300 0.039 0.000 1.131 251 R CA 1.812 57.981 56.100 0.117 0.000 0.955 251 R CB -0.644 29.779 30.300 0.204 0.000 0.851 251 R HN 0.390 nan 8.270 nan 0.000 0.432 252 I N 1.026 121.530 120.570 -0.110 0.000 2.208 252 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 252 I C 2.448 178.470 176.117 -0.159 0.000 1.097 252 I CA 1.445 62.527 61.300 -0.363 0.000 1.363 252 I CB -0.323 37.442 38.000 -0.393 0.000 1.051 252 I HN 0.108 nan 8.210 nan 0.000 0.413 253 I N 0.551 121.108 120.570 -0.022 0.000 2.142 253 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 253 I C 2.346 178.450 176.117 -0.020 0.000 1.078 253 I CA 1.704 63.026 61.300 0.038 0.000 1.343 253 I CB -0.427 37.665 38.000 0.154 0.000 1.046 253 I HN 0.272 nan 8.210 nan 0.000 0.405 254 D N 0.889 121.339 120.400 0.084 0.000 2.117 254 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 254 D C 2.139 178.366 176.300 -0.123 0.000 0.987 254 D CA 1.569 55.560 54.000 -0.015 0.000 0.829 254 D CB 0.051 41.009 40.800 0.264 0.000 0.961 254 D HN 0.296 nan 8.370 nan 0.000 0.460 255 A N 0.714 123.495 122.820 -0.064 0.000 1.865 255 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 255 A C 2.436 179.936 177.584 -0.141 0.000 1.191 255 A CA 2.668 54.658 52.037 -0.078 0.000 0.623 255 A CB -1.215 17.751 19.000 -0.056 0.000 0.826 255 A HN 0.317 nan 8.150 nan 0.000 0.444 256 A N -0.439 122.281 122.820 -0.167 0.000 1.902 256 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 256 A C 2.255 179.707 177.584 -0.220 0.000 1.181 256 A CA 1.854 53.788 52.037 -0.173 0.000 0.623 256 A CB -0.571 18.345 19.000 -0.141 0.000 0.818 256 A HN 0.590 nan 8.150 nan 0.000 0.443 257 R N -0.010 120.318 120.500 -0.286 0.000 2.094 257 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 257 R C 2.038 178.114 176.300 -0.373 0.000 1.137 257 R CA 2.139 57.989 56.100 -0.417 0.000 0.943 257 R CB -0.388 29.513 30.300 -0.664 0.000 0.850 257 R HN 0.692 nan 8.270 nan 0.000 0.433 258 E N -0.239 119.775 120.200 -0.311 0.000 2.077 258 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 258 E C 2.166 178.656 176.600 -0.185 0.000 0.989 258 E CA 0.595 56.856 56.400 -0.233 0.000 0.800 258 E CB -0.190 29.409 29.700 -0.169 0.000 0.746 258 E HN 0.181 nan 8.360 nan 0.000 0.452 259 R N 1.135 121.536 120.500 -0.166 0.000 2.154 259 R HA -0.157 4.183 4.340 -0.000 0.000 0.248 259 R C 1.815 178.028 176.300 -0.145 0.000 1.155 259 R CA 1.294 57.314 56.100 -0.134 0.000 0.979 259 R CB -0.375 29.850 30.300 -0.125 0.000 0.869 259 R HN 0.264 nan 8.270 nan 0.000 0.452 260 L N -0.820 120.284 121.223 -0.199 0.000 2.607 260 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 260 L C 0.971 177.711 176.870 -0.216 0.000 1.123 260 L CA 0.432 55.143 54.840 -0.215 0.000 0.890 260 L CB 0.062 41.925 42.059 -0.327 0.000 1.103 260 L HN 0.367 nan 8.230 nan 0.000 0.468 261 G N 1.532 110.208 108.800 -0.207 0.000 2.272 261 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.280 261 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.280 261 G C -0.221 174.552 174.900 -0.211 0.000 1.067 261 G CA -0.012 44.980 45.100 -0.179 0.000 0.902 261 G HN 0.237 nan 8.290 nan 0.000 0.500 262 L N 1.001 122.045 121.223 -0.298 0.000 2.325 262 L HA 0.610 4.949 4.340 -0.000 0.000 0.278 262 L C -1.485 175.200 176.870 -0.308 0.000 1.023 262 L CA -2.400 52.251 54.840 -0.314 0.000 0.811 262 L CB 2.079 43.855 42.059 -0.472 0.000 1.249 262 L HN 0.023 nan 8.230 nan 0.000 0.431 263 P HA 0.052 nan 4.420 nan 0.000 0.279 263 P C 0.054 177.283 177.300 -0.118 0.000 1.252 263 P CA -0.448 62.567 63.100 -0.142 0.000 0.811 263 P CB 0.834 32.513 31.700 -0.034 0.000 1.035 264 W N 0.568 121.847 121.300 -0.034 0.000 2.331 264 W HA -0.181 4.479 4.660 -0.000 0.000 0.291 264 W C 2.049 178.561 176.519 -0.011 0.000 1.214 264 W CA 0.959 58.288 57.345 -0.027 0.000 1.228 264 W CB -0.739 28.704 29.460 -0.027 0.000 1.135 264 W HN 0.425 nan 8.180 nan 0.000 0.537 265 E N -0.173 120.156 120.200 0.216 0.000 2.273 265 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 265 E C 1.559 178.230 176.600 0.118 0.000 1.002 265 E CA 1.202 57.683 56.400 0.135 0.000 0.828 265 E CB -0.313 29.439 29.700 0.086 0.000 0.747 265 E HN 0.306 nan 8.360 nan 0.000 0.491 266 R N -0.149 120.422 120.500 0.117 0.000 2.393 266 R HA 0.215 4.555 4.340 -0.000 0.000 0.244 266 R C -0.541 175.887 176.300 0.212 0.000 0.920 266 R CA -0.068 56.123 56.100 0.151 0.000 1.076 266 R CB 0.933 31.323 30.300 0.150 0.000 1.119 266 R HN -0.062 nan 8.270 nan 0.000 0.524 267 V N 1.018 121.045 119.914 0.189 0.000 2.495 267 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 267 V C -0.137 176.085 176.094 0.214 0.000 1.031 267 V CA -1.159 61.271 62.300 0.218 0.000 0.871 267 V CB 1.669 33.607 31.823 0.192 0.000 0.988 267 V HN 0.134 nan 8.190 nan 0.000 0.432 268 A N 4.761 127.682 122.820 0.168 0.000 2.320 268 A HA 0.766 5.086 4.320 -0.000 0.000 0.287 268 A C -0.580 177.071 177.584 0.113 0.000 1.181 268 A CA -0.322 51.780 52.037 0.109 0.000 0.831 268 A CB 0.666 19.707 19.000 0.068 0.000 1.102 268 A HN 0.733 nan 8.150 nan 0.000 0.513 269 V N 3.325 123.279 119.914 0.068 0.000 2.577 269 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 269 V C 0.334 176.396 176.094 -0.053 0.000 1.042 269 V CA -0.143 62.172 62.300 0.025 0.000 0.872 269 V CB 1.570 33.389 31.823 -0.007 0.000 0.998 269 V HN 1.110 nan 8.190 nan 0.000 0.423 270 N N 2.562 121.223 118.700 -0.065 0.000 2.142 270 N HA 0.013 4.752 4.740 -0.000 0.000 0.233 270 N C 0.969 176.377 175.510 -0.171 0.000 1.335 270 N CA -0.077 52.877 53.050 -0.158 0.000 0.837 270 N CB 1.349 39.771 38.487 -0.107 0.000 1.238 270 N HN 0.375 nan 8.380 nan 0.000 0.501 271 V N 2.492 122.346 119.914 -0.101 0.000 2.490 271 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 271 V C 2.037 178.066 176.094 -0.108 0.000 1.061 271 V CA 2.662 64.912 62.300 -0.083 0.000 1.064 271 V CB -0.467 31.307 31.823 -0.082 0.000 0.670 271 V HN 0.508 nan 8.190 nan 0.000 0.461 272 D N -0.711 119.600 120.400 -0.149 0.000 2.264 272 D HA -0.211 4.429 4.640 -0.000 0.000 0.208 272 D C 2.035 178.243 176.300 -0.153 0.000 0.966 272 D CA 1.180 55.093 54.000 -0.145 0.000 0.864 272 D CB -0.240 40.464 40.800 -0.161 0.000 0.933 272 D HN 0.490 nan 8.370 nan 0.000 0.499 273 R N -1.502 118.846 120.500 -0.253 0.000 2.250 273 R HA 0.122 4.462 4.340 -0.000 0.000 0.194 273 R C 0.865 177.084 176.300 -0.136 0.000 0.927 273 R CA 0.163 56.089 56.100 -0.290 0.000 1.052 273 R CB 0.348 30.315 30.300 -0.554 0.000 1.055 273 R HN 0.146 nan 8.270 nan 0.000 0.537 274 Y N -0.228 120.056 120.300 -0.026 0.000 2.481 274 Y HA 0.386 4.936 4.550 -0.000 0.000 0.247 274 Y C 1.202 177.104 175.900 0.003 0.000 1.151 274 Y CA -0.292 57.798 58.100 -0.015 0.000 1.238 274 Y CB 0.235 38.677 38.460 -0.030 0.000 1.179 274 Y HN 0.155 nan 8.280 nan 0.000 0.524 275 G N 1.550 110.413 108.800 0.106 0.000 2.641 275 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 275 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 275 G C -0.276 174.656 174.900 0.053 0.000 1.315 275 G CA -0.177 44.952 45.100 0.048 0.000 0.907 275 G HN 0.362 nan 8.290 nan 0.000 0.572 276 N N 0.816 119.538 118.700 0.037 0.000 2.406 276 N HA 0.405 5.145 4.740 -0.000 0.000 0.251 276 N C 1.238 176.894 175.510 0.243 0.000 1.069 276 N CA 0.609 53.717 53.050 0.097 0.000 0.947 276 N CB 0.684 39.238 38.487 0.113 0.000 1.111 276 N HN 1.019 nan 8.380 nan 0.000 0.497 277 T N 0.418 115.081 114.554 0.182 0.000 3.214 277 T HA 0.187 4.537 4.350 -0.000 0.000 0.264 277 T C 0.891 175.674 174.700 0.138 0.000 1.012 277 T CA 0.082 62.267 62.100 0.142 0.000 0.901 277 T CB -0.336 68.567 68.868 0.058 0.000 1.070 277 T HN 0.475 nan 8.240 nan 0.000 0.561 278 S N 2.264 118.118 115.700 0.258 0.000 4.112 278 S HA -0.355 4.115 4.470 -0.000 0.000 0.602 278 S C 1.818 176.454 174.600 0.059 0.000 1.939 278 S CA 3.181 61.474 58.200 0.155 0.000 4.230 278 S CB -1.771 61.443 63.200 0.023 0.000 0.245 278 S HN 1.236 nan 8.310 nan 0.000 0.530 279 T N 0.304 114.860 114.554 0.005 0.000 2.929 279 T HA 0.260 4.610 4.350 -0.000 0.000 0.271 279 T C 1.693 176.373 174.700 -0.033 0.000 1.085 279 T CA 1.985 64.106 62.100 0.035 0.000 1.125 279 T CB -0.766 68.145 68.868 0.071 0.000 0.874 279 T HN 1.286 nan 8.240 nan 0.000 0.494 280 A N 0.930 123.714 122.820 -0.060 0.000 2.123 280 A HA 0.236 4.556 4.320 -0.000 0.000 0.214 280 A C 2.567 180.069 177.584 -0.136 0.000 1.152 280 A CA 1.170 53.112 52.037 -0.159 0.000 0.728 280 A CB -0.910 18.025 19.000 -0.109 0.000 0.814 280 A HN 0.522 nan 8.150 nan 0.000 0.464 281 S N 0.308 116.010 115.700 0.003 0.000 2.359 281 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 281 S C 1.874 176.493 174.600 0.031 0.000 1.039 281 S CA 1.887 60.131 58.200 0.072 0.000 1.042 281 S CB -0.455 62.896 63.200 0.251 0.000 0.915 281 S HN 0.538 nan 8.310 nan 0.000 0.439 282 I N 2.588 123.178 120.570 0.033 0.000 2.252 282 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 282 I C -0.723 175.318 176.117 -0.128 0.000 1.102 282 I CA 0.937 62.267 61.300 0.051 0.000 1.385 282 I CB -1.221 36.939 38.000 0.266 0.000 1.064 282 I HN 0.354 nan 8.210 nan 0.000 0.414 283 P HA -0.153 nan 4.420 nan 0.000 0.218 283 P C 1.998 179.175 177.300 -0.206 0.000 1.149 283 P CA 1.485 64.251 63.100 -0.557 0.000 0.817 283 P CB 0.039 31.124 31.700 -1.025 0.000 0.785 284 L N -0.267 120.856 121.223 -0.166 0.000 1.994 284 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 284 L C 2.823 179.708 176.870 0.025 0.000 1.071 284 L CA 1.827 56.631 54.840 -0.060 0.000 0.745 284 L CB -1.273 40.752 42.059 -0.058 0.000 0.892 284 L HN -0.059 nan 8.230 nan 0.000 0.431 285 A N -0.165 122.677 122.820 0.037 0.000 1.908 285 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 285 A C 2.260 179.851 177.584 0.011 0.000 1.181 285 A CA 1.538 53.604 52.037 0.048 0.000 0.627 285 A CB -0.780 18.254 19.000 0.056 0.000 0.818 285 A HN 0.365 nan 8.150 nan 0.000 0.445 286 L N -0.631 120.592 121.223 -0.000 0.000 2.017 286 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 286 L C 2.707 179.547 176.870 -0.051 0.000 1.073 286 L CA 2.026 56.841 54.840 -0.042 0.000 0.745 286 L CB -0.402 41.680 42.059 0.039 0.000 0.894 286 L HN 0.506 nan 8.230 nan 0.000 0.432 287 K N 0.310 120.716 120.400 0.010 0.000 2.032 287 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 287 K C 1.853 178.463 176.600 0.016 0.000 1.048 287 K CA 1.756 58.067 56.287 0.039 0.000 0.927 287 K CB -0.021 32.509 32.500 0.050 0.000 0.712 287 K HN 0.402 nan 8.250 nan 0.000 0.441 288 E N 0.007 120.218 120.200 0.018 0.000 2.106 288 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 288 E C 2.036 178.623 176.600 -0.022 0.000 0.984 288 E CA 0.948 57.357 56.400 0.015 0.000 0.806 288 E CB -0.120 29.603 29.700 0.037 0.000 0.750 288 E HN 0.429 nan 8.360 nan 0.000 0.458 289 A N 1.389 124.177 122.820 -0.052 0.000 1.902 289 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 289 A C 2.570 180.080 177.584 -0.124 0.000 1.181 289 A CA 1.169 53.152 52.037 -0.091 0.000 0.623 289 A CB -0.711 18.210 19.000 -0.131 0.000 0.818 289 A HN 0.108 nan 8.150 nan 0.000 0.443 290 V N 0.646 120.468 119.914 -0.153 0.000 2.343 290 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 290 V C 2.079 178.150 176.094 -0.038 0.000 1.051 290 V CA 2.343 64.564 62.300 -0.132 0.000 1.036 290 V CB -0.744 31.043 31.823 -0.061 0.000 0.654 290 V HN 0.502 nan 8.190 nan 0.000 0.451 291 D N 0.348 120.740 120.400 -0.014 0.000 2.183 291 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 291 D C 1.953 178.249 176.300 -0.008 0.000 0.969 291 D CA 1.391 55.392 54.000 0.002 0.000 0.842 291 D CB -0.158 40.650 40.800 0.013 0.000 0.957 291 D HN 0.462 nan 8.370 nan 0.000 0.484 292 A N -0.201 122.608 122.820 -0.019 0.000 2.238 292 A HA 0.402 4.722 4.320 -0.000 0.000 0.208 292 A C 1.745 179.315 177.584 -0.022 0.000 1.177 292 A CA 0.918 52.944 52.037 -0.019 0.000 0.804 292 A CB -0.360 18.627 19.000 -0.022 0.000 0.823 292 A HN 0.217 nan 8.150 nan 0.000 0.482 293 G N -0.323 108.460 108.800 -0.028 0.000 2.155 293 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.257 293 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.257 293 G C 0.990 175.864 174.900 -0.043 0.000 0.983 293 G CA 0.708 45.791 45.100 -0.028 0.000 0.676 293 G HN 0.591 nan 8.290 nan 0.000 0.528 294 R N -0.783 119.680 120.500 -0.061 0.000 2.189 294 R HA 0.287 4.627 4.340 -0.000 0.000 0.218 294 R C 0.963 177.200 176.300 -0.105 0.000 1.074 294 R CA 0.854 56.916 56.100 -0.063 0.000 0.991 294 R CB 0.221 30.489 30.300 -0.053 0.000 0.883 294 R HN 0.512 nan 8.270 nan 0.000 0.457 295 I N 0.779 121.245 120.570 -0.173 0.000 2.498 295 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 295 I C -0.326 175.663 176.117 -0.215 0.000 1.032 295 I CA -0.708 60.428 61.300 -0.275 0.000 1.073 295 I CB 2.085 39.737 38.000 -0.579 0.000 1.251 295 I HN -0.065 nan 8.210 nan 0.000 0.426 296 R N 3.020 123.472 120.500 -0.080 0.000 2.855 296 R HA 0.362 4.702 4.340 -0.000 0.000 0.266 296 R C -0.865 175.584 176.300 0.248 0.000 1.034 296 R CA -1.108 55.043 56.100 0.085 0.000 0.944 296 R CB 1.880 32.213 30.300 0.055 0.000 1.219 296 R HN 0.529 nan 8.270 nan 0.000 0.474 297 E N 0.154 120.535 120.200 0.302 0.000 2.652 297 E HA -0.017 4.333 4.350 -0.000 0.000 0.255 297 E C 0.581 177.330 176.600 0.248 0.000 0.952 297 E CA 1.719 58.303 56.400 0.306 0.000 0.947 297 E CB 0.138 29.956 29.700 0.195 0.000 0.912 297 E HN 0.749 nan 8.360 nan 0.000 0.489 298 G N 3.802 112.768 108.800 0.276 0.000 2.195 298 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.246 298 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.246 298 G C -0.203 174.574 174.900 -0.206 0.000 0.984 298 G CA 0.113 45.211 45.100 -0.005 0.000 0.633 298 G HN 0.636 nan 8.290 nan 0.000 0.525 299 D N 0.998 121.359 120.400 -0.065 0.000 2.341 299 D HA 0.461 5.101 4.640 -0.000 0.000 0.245 299 D C 0.220 176.412 176.300 -0.181 0.000 1.106 299 D CA 0.040 53.942 54.000 -0.164 0.000 0.905 299 D CB 0.340 41.103 40.800 -0.062 0.000 1.202 299 D HN 0.313 nan 8.370 nan 0.000 0.426 300 H N 0.497 119.555 119.070 -0.021 0.000 2.594 300 H HA 0.352 4.908 4.556 -0.000 0.000 0.304 300 H C -0.364 174.902 175.328 -0.105 0.000 1.068 300 H CA -0.419 55.595 56.048 -0.058 0.000 1.308 300 H CB 0.531 30.243 29.762 -0.083 0.000 1.409 300 H HN -0.043 nan 8.280 nan 0.000 0.460 301 V N 5.060 124.992 119.914 0.031 0.000 2.547 301 V HA 0.223 4.342 4.120 -0.000 0.000 0.299 301 V C 0.084 176.110 176.094 -0.114 0.000 1.040 301 V CA -0.888 61.371 62.300 -0.069 0.000 0.913 301 V CB 2.404 34.225 31.823 -0.003 0.000 0.992 301 V HN 0.492 nan 8.190 nan 0.000 0.449 302 L N 5.851 126.928 121.223 -0.244 0.000 2.313 302 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 302 L C -1.001 175.852 176.870 -0.029 0.000 1.013 302 L CA -0.030 54.688 54.840 -0.203 0.000 0.816 302 L CB 1.068 42.851 42.059 -0.459 0.000 1.236 302 L HN 0.545 nan 8.230 nan 0.000 0.419 303 L N 6.199 127.466 121.223 0.072 0.000 2.329 303 L HA 0.788 5.128 4.340 -0.000 0.000 0.279 303 L C -0.791 176.190 176.870 0.184 0.000 1.014 303 L CA -0.961 53.980 54.840 0.168 0.000 0.814 303 L CB 1.855 44.060 42.059 0.243 0.000 1.257 303 L HN 0.473 nan 8.230 nan 0.000 0.424 304 V N 1.878 121.920 119.914 0.214 0.000 2.777 304 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 304 V C -1.121 175.117 176.094 0.239 0.000 1.112 304 V CA 0.075 62.512 62.300 0.228 0.000 0.917 304 V CB 2.395 34.351 31.823 0.222 0.000 1.018 304 V HN 0.856 nan 8.190 nan 0.000 0.426 305 S N 5.580 121.425 115.700 0.242 0.000 2.588 305 S HA 0.961 5.431 4.470 -0.000 0.000 0.275 305 S C -1.376 173.352 174.600 0.213 0.000 1.130 305 S CA -0.410 57.871 58.200 0.136 0.000 0.855 305 S CB 1.752 64.984 63.200 0.053 0.000 1.116 305 S HN 1.550 nan 8.310 nan 0.000 0.472 306 F N 0.238 120.296 119.950 0.180 0.000 2.631 306 F HA 0.988 5.514 4.527 -0.000 0.000 0.308 306 F C 0.062 176.020 175.800 0.263 0.000 1.097 306 F CA -0.132 58.017 58.000 0.248 0.000 0.952 306 F CB 1.124 40.098 39.000 -0.043 0.000 1.307 306 F HN 0.918 nan 8.300 nan 0.000 0.450 307 G N 0.111 109.295 108.800 0.639 0.000 2.393 307 G HA2 0.597 4.556 3.960 -0.000 0.000 0.264 307 G HA3 0.597 4.556 3.960 -0.000 0.000 0.264 307 G C -1.535 173.583 174.900 0.364 0.000 1.221 307 G CA -0.355 44.994 45.100 0.415 0.000 0.912 307 G HN 1.243 nan 8.290 nan 0.000 0.483 308 A N -0.685 122.247 122.820 0.188 0.000 2.540 308 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 308 A C 1.284 178.920 177.584 0.087 0.000 1.061 308 A CA 1.810 53.923 52.037 0.127 0.000 0.758 308 A CB -0.083 18.966 19.000 0.081 0.000 0.991 308 A HN 2.630 nan 8.150 nan 0.000 0.502 309 G N 1.349 110.195 108.800 0.078 0.000 4.455 309 G HA2 0.007 3.967 3.960 -0.000 0.000 0.182 309 G HA3 0.007 3.967 3.960 -0.000 0.000 0.182 309 G C 0.075 175.002 174.900 0.045 0.000 1.631 309 G CA -0.225 44.903 45.100 0.046 0.000 0.878 309 G HN 0.701 nan 8.290 nan 0.000 0.295 310 L N 2.235 123.477 121.223 0.031 0.000 2.439 310 L HA 0.561 4.900 4.340 -0.000 0.000 0.269 310 L C 0.287 177.277 176.870 0.200 0.000 1.179 310 L CA 0.275 55.139 54.840 0.041 0.000 0.828 310 L CB 1.155 43.025 42.059 -0.316 0.000 1.106 310 L HN 0.302 nan 8.230 nan 0.000 0.467 311 T N 0.167 114.922 114.554 0.336 0.000 2.906 311 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 311 T C -1.342 173.744 174.700 0.644 0.000 1.075 311 T CA -0.493 61.756 62.100 0.249 0.000 1.005 311 T CB 1.722 70.599 68.868 0.015 0.000 1.136 311 T HN 0.656 nan 8.240 nan 0.000 0.498 312 W N 0.094 121.629 121.300 0.393 0.000 3.363 312 W HA 0.830 5.490 4.660 -0.000 0.000 0.306 312 W C -1.607 175.106 176.519 0.322 0.000 1.253 312 W CA -1.267 56.296 57.345 0.363 0.000 1.195 312 W CB 0.572 30.243 29.460 0.351 0.000 1.366 312 W HN 0.912 nan 8.180 nan 0.000 0.551 313 A N 1.695 124.784 122.820 0.447 0.000 2.606 313 A HA 1.029 5.349 4.320 -0.000 0.000 0.293 313 A C -1.428 176.330 177.584 0.290 0.000 1.082 313 A CA -0.459 51.755 52.037 0.295 0.000 0.685 313 A CB 1.288 20.441 19.000 0.255 0.000 1.284 313 A HN 2.167 nan 8.150 nan 0.000 0.408 314 A N -0.479 122.481 122.820 0.232 0.000 2.604 314 A HA 1.024 5.344 4.320 -0.000 0.000 0.295 314 A C -0.587 177.088 177.584 0.153 0.000 1.067 314 A CA 0.103 52.259 52.037 0.199 0.000 0.683 314 A CB 1.091 20.206 19.000 0.191 0.000 1.281 314 A HN 2.698 nan 8.150 nan 0.000 0.407 315 A N 0.108 122.984 122.820 0.094 0.000 2.606 315 A HA 0.790 5.110 4.320 -0.000 0.000 0.293 315 A C -1.614 175.937 177.584 -0.056 0.000 1.082 315 A CA -0.485 51.524 52.037 -0.048 0.000 0.685 315 A CB 1.423 20.390 19.000 -0.054 0.000 1.284 315 A HN 1.677 nan 8.150 nan 0.000 0.408 316 V N 1.319 121.147 119.914 -0.143 0.000 2.531 316 V HA 0.661 4.781 4.120 -0.000 0.000 0.301 316 V C -1.158 174.860 176.094 -0.127 0.000 1.034 316 V CA -0.417 61.814 62.300 -0.115 0.000 0.865 316 V CB 1.387 33.129 31.823 -0.134 0.000 0.995 316 V HN 0.961 nan 8.190 nan 0.000 0.424 317 L N 4.540 125.709 121.223 -0.090 0.000 2.409 317 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 317 L C -0.036 176.835 176.870 0.001 0.000 0.980 317 L CA 0.279 55.010 54.840 -0.181 0.000 0.826 317 L CB 2.393 44.267 42.059 -0.308 0.000 1.268 317 L HN 0.607 nan 8.230 nan 0.000 0.407 318 T N 5.220 119.783 114.554 0.014 0.000 2.739 318 T HA 0.129 4.478 4.350 -0.000 0.000 0.298 318 T C -0.238 174.536 174.700 0.124 0.000 0.929 318 T CA 0.011 62.196 62.100 0.142 0.000 1.014 318 T CB -0.070 68.875 68.868 0.128 0.000 0.914 318 T HN 0.524 nan 8.240 nan 0.000 0.509 319 W N 3.266 124.550 121.300 -0.027 0.000 2.274 319 W HA 0.264 4.923 4.660 -0.000 0.000 0.345 319 W C 1.010 177.592 176.519 0.104 0.000 1.265 319 W CA 1.852 59.197 57.345 -0.001 0.000 1.293 319 W CB 0.115 29.568 29.460 -0.011 0.000 1.175 319 W HN 1.046 nan 8.180 nan 0.000 0.577 320 G N 1.730 110.128 108.800 -0.669 0.000 2.542 320 G HA2 0.121 4.081 3.960 -0.000 0.000 0.235 320 G HA3 0.121 4.081 3.960 -0.000 0.000 0.235 320 G C 0.593 175.198 174.900 -0.492 0.000 1.286 320 G CA 0.746 45.571 45.100 -0.459 0.000 0.904 320 G HN 1.874 nan 8.290 nan 0.000 0.577 321 G N -1.575 106.723 108.800 -0.837 0.000 2.175 321 G HA2 0.260 4.220 3.960 -0.000 0.000 0.244 321 G HA3 0.260 4.220 3.960 -0.000 0.000 0.244 321 G C 1.334 175.941 174.900 -0.488 0.000 0.982 321 G CA 1.259 45.756 45.100 -1.005 0.000 0.641 321 G HN 2.574 nan 8.290 nan 0.000 0.527 322 A N 0.000 122.598 122.820 -0.370 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 51.894 52.037 -0.239 0.000 0.836 322 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486