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 2o5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N -1.815 119.408 121.223 -0.001 0.000 2.691 2 L HA 0.655 4.995 4.340 -0.000 0.000 0.185 2 L C 0.877 177.747 176.870 -0.000 0.000 1.081 2 L CA 0.312 55.152 54.840 -0.000 0.000 0.865 2 L CB -0.589 41.470 42.059 -0.000 0.000 1.370 2 L HN 0.587 nan 8.230 nan 0.000 0.488 3 D N 0.404 120.803 120.400 -0.001 0.000 2.041 3 D HA -0.057 4.583 4.640 -0.000 0.000 0.263 3 D C 2.058 178.357 176.300 -0.002 0.000 1.038 3 D CA 1.718 55.718 54.000 -0.000 0.000 0.903 3 D CB -0.041 40.759 40.800 -0.001 0.000 1.013 3 D HN 0.262 nan 8.370 nan 0.000 0.408 4 S N -1.259 114.439 115.700 -0.004 0.000 2.436 4 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 4 S C 1.679 176.273 174.600 -0.011 0.000 1.014 4 S CA 1.023 59.219 58.200 -0.007 0.000 0.950 4 S CB -0.061 63.134 63.200 -0.008 0.000 0.784 4 S HN 0.019 nan 8.310 nan 0.000 0.504 5 K N 0.446 120.840 120.400 -0.010 0.000 2.098 5 K HA 0.208 4.528 4.320 -0.000 0.000 0.203 5 K C 1.874 178.469 176.600 -0.007 0.000 1.051 5 K CA 0.662 56.941 56.287 -0.012 0.000 0.957 5 K CB -0.381 32.112 32.500 -0.011 0.000 0.738 5 K HN 0.243 nan 8.250 nan 0.000 0.447 6 L N 1.655 122.876 121.223 -0.003 0.000 2.083 6 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 6 L C 0.764 177.635 176.870 0.002 0.000 1.083 6 L CA 1.553 56.394 54.840 0.000 0.000 0.752 6 L CB -0.432 41.628 42.059 0.001 0.000 0.899 6 L HN -0.024 nan 8.230 nan 0.000 0.433 7 K N 1.255 121.656 120.400 0.001 0.000 2.021 7 K HA 0.193 4.513 4.320 -0.000 0.000 0.238 7 K C -0.838 175.762 176.600 -0.001 0.000 1.149 7 K CA 0.428 56.717 56.287 0.003 0.000 1.105 7 K CB -0.766 31.735 32.500 0.002 0.000 1.246 7 K HN 0.262 nan 8.250 nan 0.000 0.307 8 A N 4.598 127.421 122.820 0.005 0.000 2.413 8 A HA 0.566 4.886 4.320 -0.000 0.000 0.307 8 A C -2.612 174.985 177.584 0.020 0.000 1.087 8 A CA -1.760 50.279 52.037 0.003 0.000 0.750 8 A CB 0.950 19.950 19.000 0.001 0.000 1.296 8 A HN 0.416 nan 8.150 nan 0.000 0.423 9 P HA 0.083 nan 4.420 nan 0.000 0.255 9 P C -0.409 176.946 177.300 0.092 0.000 1.173 9 P CA 0.343 63.475 63.100 0.055 0.000 0.780 9 P CB 0.119 31.843 31.700 0.041 0.000 0.758 10 V N 6.262 126.231 119.914 0.092 0.000 2.377 10 V HA -0.029 4.091 4.120 -0.000 0.000 0.254 10 V C 0.495 176.686 176.094 0.162 0.000 1.060 10 V CA -0.012 62.345 62.300 0.096 0.000 1.068 10 V CB -1.342 30.511 31.823 0.050 0.000 1.113 10 V HN 0.382 nan 8.190 nan 0.000 0.484 11 F N 6.089 126.049 119.950 0.018 0.000 2.466 11 F HA 0.415 4.942 4.527 -0.000 0.000 0.363 11 F C 0.865 176.691 175.800 0.043 0.000 1.109 11 F CA -0.566 57.454 58.000 0.033 0.000 1.161 11 F CB 0.531 39.544 39.000 0.022 0.000 1.117 11 F HN 0.555 nan 8.300 nan 0.000 0.539 12 T N 3.966 118.237 114.554 -0.471 0.000 2.859 12 T HA 0.787 5.137 4.350 -0.000 0.000 0.281 12 T C -0.906 173.398 174.700 -0.660 0.000 1.005 12 T CA -0.712 61.121 62.100 -0.446 0.000 1.025 12 T CB 1.526 70.271 68.868 -0.206 0.000 0.977 12 T HN 0.319 nan 8.240 nan 0.000 0.458 13 V N 3.376 123.018 119.914 -0.452 0.000 2.656 13 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 13 V C -0.223 175.708 176.094 -0.273 0.000 1.051 13 V CA -1.087 61.012 62.300 -0.334 0.000 0.893 13 V CB 1.985 33.711 31.823 -0.163 0.000 0.999 13 V HN 0.938 nan 8.190 nan 0.000 0.426 14 R N 1.748 122.026 120.500 -0.371 0.000 2.576 14 R HA 0.522 4.862 4.340 -0.000 0.000 0.283 14 R C -0.920 175.112 176.300 -0.446 0.000 1.493 14 R CA -0.320 55.567 56.100 -0.355 0.000 1.170 14 R CB 1.894 31.977 30.300 -0.361 0.000 1.189 14 R HN 0.694 nan 8.270 nan 0.000 0.542 15 T N 2.064 116.443 114.554 -0.293 0.000 2.812 15 T HA 0.278 4.627 4.350 -0.000 0.000 0.282 15 T C -0.977 173.633 174.700 -0.150 0.000 0.990 15 T CA -0.584 61.368 62.100 -0.248 0.000 0.960 15 T CB 1.047 69.858 68.868 -0.096 0.000 0.948 15 T HN 0.254 nan 8.240 nan 0.000 0.438 16 Q N 2.887 122.602 119.800 -0.142 0.000 2.333 16 Q HA 0.592 4.932 4.340 -0.000 0.000 0.268 16 Q C 0.727 176.729 176.000 0.002 0.000 1.007 16 Q CA -0.185 55.580 55.803 -0.063 0.000 0.810 16 Q CB 1.285 29.983 28.738 -0.068 0.000 1.264 16 Q HN 1.185 nan 8.270 nan 0.000 0.452 17 G N 2.577 111.386 108.800 0.014 0.000 2.645 17 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.246 17 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.246 17 G C 0.045 174.973 174.900 0.047 0.000 1.322 17 G CA -0.041 45.082 45.100 0.038 0.000 0.898 17 G HN 0.649 nan 8.290 nan 0.000 0.573 18 R N -0.025 120.512 120.500 0.061 0.000 2.397 18 R HA 0.294 4.634 4.340 -0.000 0.000 0.241 18 R C 1.730 178.085 176.300 0.092 0.000 0.914 18 R CA 0.645 56.787 56.100 0.069 0.000 1.071 18 R CB 0.496 30.830 30.300 0.057 0.000 1.116 18 R HN 0.479 nan 8.270 nan 0.000 0.524 19 E N 0.156 120.423 120.200 0.112 0.000 2.079 19 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 19 E C -0.309 176.390 176.600 0.164 0.000 0.961 19 E CA 0.767 57.260 56.400 0.155 0.000 0.823 19 E CB 0.244 30.052 29.700 0.180 0.000 0.789 19 E HN 0.190 nan 8.360 nan 0.000 0.459 20 Y N -0.518 119.753 120.300 -0.048 0.000 2.387 20 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 20 Y C -0.405 175.319 175.900 -0.293 0.000 1.067 20 Y CA -0.851 57.083 58.100 -0.275 0.000 1.114 20 Y CB 1.646 39.976 38.460 -0.217 0.000 1.208 20 Y HN 0.045 nan 8.280 nan 0.000 0.458 21 G N 5.649 114.399 108.800 -0.083 0.000 2.513 21 G HA2 0.186 4.146 3.960 -0.000 0.000 0.282 21 G HA3 0.186 4.146 3.960 -0.000 0.000 0.282 21 G C -1.776 172.459 174.900 -1.109 0.000 1.397 21 G CA -0.673 44.069 45.100 -0.596 0.000 1.291 21 G HN 0.547 nan 8.290 nan 0.000 0.596 22 E N 1.158 120.652 120.200 -1.176 0.000 2.301 22 E HA 0.497 4.847 4.350 -0.000 0.000 0.275 22 E C -1.069 174.868 176.600 -1.105 0.000 1.030 22 E CA -0.136 55.731 56.400 -0.889 0.000 0.852 22 E CB 1.851 31.192 29.700 -0.599 0.000 1.060 22 E HN 0.303 nan 8.360 nan 0.000 0.401 23 F N 0.657 120.588 119.950 -0.032 0.000 2.745 23 F HA 0.213 4.740 4.527 -0.000 0.000 0.343 23 F C -0.254 175.605 175.800 0.098 0.000 1.196 23 F CA -0.849 57.168 58.000 0.028 0.000 1.021 23 F CB 1.208 40.385 39.000 0.296 0.000 1.297 23 F HN 0.023 nan 8.300 nan 0.000 0.486 24 V N 4.718 124.695 119.914 0.106 0.000 2.472 24 V HA 0.597 4.717 4.120 -0.000 0.000 0.290 24 V C -0.551 175.674 176.094 0.219 0.000 1.037 24 V CA -0.746 61.625 62.300 0.118 0.000 0.908 24 V CB 2.009 33.834 31.823 0.003 0.000 0.985 24 V HN 0.637 nan 8.190 nan 0.000 0.454 25 L N 5.512 126.879 121.223 0.240 0.000 2.541 25 L HA 0.745 5.085 4.340 -0.000 0.000 0.266 25 L C -0.808 176.152 176.870 0.150 0.000 0.966 25 L CA 0.046 55.040 54.840 0.256 0.000 0.871 25 L CB 1.337 43.579 42.059 0.304 0.000 1.232 25 L HN 0.837 nan 8.230 nan 0.000 0.408 26 E N 4.489 124.756 120.200 0.112 0.000 2.430 26 E HA 0.639 4.988 4.350 -0.000 0.000 0.279 26 E C -3.229 173.406 176.600 0.058 0.000 1.003 26 E CA -2.050 54.397 56.400 0.079 0.000 0.801 26 E CB 2.079 31.819 29.700 0.066 0.000 1.313 26 E HN 0.284 nan 8.360 nan 0.000 0.459 27 P HA 0.495 nan 4.420 nan 0.000 0.278 27 P C -0.703 176.626 177.300 0.048 0.000 1.258 27 P CA -0.584 62.544 63.100 0.048 0.000 0.811 27 P CB 0.691 32.413 31.700 0.037 0.000 1.063 28 L N -0.630 120.635 121.223 0.070 0.000 2.371 28 L HA 0.488 4.828 4.340 -0.000 0.000 0.262 28 L C 0.856 177.812 176.870 0.144 0.000 1.006 28 L CA -1.003 53.889 54.840 0.087 0.000 0.818 28 L CB 1.607 43.755 42.059 0.147 0.000 1.354 28 L HN 0.339 nan 8.230 nan 0.000 0.415 29 E N 0.657 120.969 120.200 0.187 0.000 4.510 29 E HA 0.021 4.371 4.350 -0.000 0.000 0.543 29 E C -0.202 176.607 176.600 0.348 0.000 1.470 29 E CA -0.111 56.463 56.400 0.290 0.000 3.557 29 E CB 0.304 30.222 29.700 0.364 0.000 1.518 29 E HN 0.310 nan 8.360 nan 0.000 0.505 30 R N -0.674 120.005 120.500 0.297 0.000 2.234 30 R HA 0.235 4.575 4.340 -0.000 0.000 0.324 30 R C -0.021 176.217 176.300 -0.103 0.000 1.054 30 R CA 0.909 57.061 56.100 0.087 0.000 0.912 30 R CB 0.554 30.875 30.300 0.035 0.000 1.030 30 R HN 0.654 nan 8.270 nan 0.000 0.455 31 G N 3.582 112.341 108.800 -0.068 0.000 2.273 31 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 31 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 31 G C 0.149 174.897 174.900 -0.253 0.000 1.047 31 G CA 0.590 45.602 45.100 -0.147 0.000 0.869 31 G HN 0.658 nan 8.290 nan 0.000 0.502 32 F N -0.253 119.724 119.950 0.046 0.000 2.622 32 F HA 0.248 4.775 4.527 -0.000 0.000 0.288 32 F C 2.667 178.513 175.800 0.077 0.000 1.120 32 F CA 0.872 58.904 58.000 0.054 0.000 1.423 32 F CB -0.012 39.014 39.000 0.042 0.000 1.127 32 F HN 0.248 nan 8.300 nan 0.000 0.588 33 G N 0.311 109.261 108.800 0.250 0.000 2.469 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 33 G C 1.624 176.676 174.900 0.254 0.000 1.150 33 G CA 1.527 46.757 45.100 0.216 0.000 0.763 33 G HN 0.232 nan 8.290 nan 0.000 0.561 34 V N 0.516 120.546 119.914 0.194 0.000 2.548 34 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 34 V C 2.976 179.214 176.094 0.240 0.000 1.055 34 V CA 2.086 64.546 62.300 0.265 0.000 1.065 34 V CB -0.915 30.981 31.823 0.121 0.000 0.681 34 V HN 0.328 nan 8.190 nan 0.000 0.462 35 T N 0.758 115.402 114.554 0.149 0.000 2.915 35 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 35 T C 1.731 176.520 174.700 0.148 0.000 1.071 35 T CA 1.402 63.575 62.100 0.123 0.000 1.132 35 T CB -0.174 68.754 68.868 0.100 0.000 0.878 35 T HN 0.358 nan 8.240 nan 0.000 0.479 36 L N -0.044 121.287 121.223 0.179 0.000 2.189 36 L HA 0.292 4.632 4.340 -0.000 0.000 0.199 36 L C 3.064 179.974 176.870 0.068 0.000 1.074 36 L CA 0.840 55.753 54.840 0.122 0.000 0.783 36 L CB -1.104 41.034 42.059 0.131 0.000 0.955 36 L HN 0.227 nan 8.230 nan 0.000 0.460 37 G N 0.403 109.292 108.800 0.149 0.000 2.476 37 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 37 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 37 G C 1.383 175.965 174.900 -0.529 0.000 1.164 37 G CA 1.167 46.270 45.100 0.003 0.000 0.768 37 G HN 0.400 nan 8.290 nan 0.000 0.560 38 N N 1.062 119.533 118.700 -0.382 0.000 2.106 38 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 38 N C -0.271 175.106 175.510 -0.223 0.000 1.029 38 N CA 1.206 54.008 53.050 -0.413 0.000 0.848 38 N CB -0.381 38.066 38.487 -0.067 0.000 1.007 38 N HN 0.163 nan 8.380 nan 0.000 0.423 39 P HA -0.085 nan 4.420 nan 0.000 0.215 39 P C 1.684 178.920 177.300 -0.107 0.000 1.157 39 P CA 0.976 64.029 63.100 -0.078 0.000 0.868 39 P CB -0.096 31.585 31.700 -0.032 0.000 0.788 40 L N -0.687 120.466 121.223 -0.118 0.000 2.043 40 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 40 L C 2.867 179.663 176.870 -0.123 0.000 1.075 40 L CA 1.701 56.474 54.840 -0.113 0.000 0.752 40 L CB -0.761 41.239 42.059 -0.098 0.000 0.891 40 L HN -0.068 nan 8.230 nan 0.000 0.432 41 R N 0.551 120.933 120.500 -0.195 0.000 2.070 41 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 41 R C 2.413 178.654 176.300 -0.099 0.000 1.137 41 R CA 1.542 57.538 56.100 -0.174 0.000 0.945 41 R CB -0.221 29.882 30.300 -0.328 0.000 0.845 41 R HN 0.275 nan 8.270 nan 0.000 0.430 42 R N 0.080 120.519 120.500 -0.102 0.000 2.152 42 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 42 R C 2.189 178.461 176.300 -0.048 0.000 1.117 42 R CA 1.082 57.147 56.100 -0.058 0.000 0.981 42 R CB -0.105 30.164 30.300 -0.052 0.000 0.870 42 R HN 0.327 nan 8.270 nan 0.000 0.451 43 I N 0.705 121.234 120.570 -0.067 0.000 2.296 43 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 43 I C 2.291 178.386 176.117 -0.036 0.000 1.087 43 I CA 1.095 62.355 61.300 -0.067 0.000 1.393 43 I CB -1.081 36.861 38.000 -0.097 0.000 1.093 43 I HN 0.143 nan 8.210 nan 0.000 0.421 44 L N 0.185 121.388 121.223 -0.032 0.000 2.270 44 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 44 L C 2.415 179.301 176.870 0.027 0.000 1.107 44 L CA 1.268 56.107 54.840 -0.002 0.000 0.772 44 L CB -0.439 41.626 42.059 0.009 0.000 0.902 44 L HN 0.277 nan 8.230 nan 0.000 0.439 45 L N -2.469 118.769 121.223 0.026 0.000 2.425 45 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 45 L C 2.441 179.349 176.870 0.063 0.000 1.065 45 L CA 0.456 55.328 54.840 0.054 0.000 0.842 45 L CB 0.236 42.327 42.059 0.052 0.000 1.033 45 L HN 0.125 nan 8.230 nan 0.000 0.474 46 S N -1.373 114.353 115.700 0.042 0.000 2.452 46 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 46 S C 2.111 176.731 174.600 0.034 0.000 1.057 46 S CA 1.123 59.354 58.200 0.052 0.000 0.949 46 S CB 0.240 63.463 63.200 0.038 0.000 0.836 46 S HN 0.245 nan 8.310 nan 0.000 0.518 47 S N 1.050 116.754 115.700 0.007 0.000 2.338 47 S HA 0.141 4.611 4.470 -0.000 0.000 0.218 47 S C 0.747 175.345 174.600 -0.003 0.000 1.032 47 S CA 0.542 58.738 58.200 -0.007 0.000 0.999 47 S CB -0.752 62.426 63.200 -0.037 0.000 0.905 47 S HN 0.558 nan 8.310 nan 0.000 0.439 48 I N 4.269 124.840 120.570 0.001 0.000 3.085 48 I HA -0.013 4.157 4.170 -0.000 0.000 0.302 48 I C -2.088 174.033 176.117 0.007 0.000 1.234 48 I CA -0.791 60.511 61.300 0.003 0.000 1.396 48 I CB -0.028 37.981 38.000 0.015 0.000 1.385 48 I HN 0.300 nan 8.210 nan 0.000 0.533 49 P HA 0.306 nan 4.420 nan 0.000 0.278 49 P C -0.080 177.205 177.300 -0.025 0.000 1.238 49 P CA 0.025 63.099 63.100 -0.044 0.000 0.794 49 P CB 1.912 33.575 31.700 -0.062 0.000 0.955 50 G N 0.974 109.772 108.800 -0.003 0.000 2.772 50 G HA2 0.684 4.644 3.960 -0.000 0.000 0.284 50 G HA3 0.684 4.644 3.960 -0.000 0.000 0.284 50 G C -1.350 173.597 174.900 0.077 0.000 1.217 50 G CA -0.442 44.669 45.100 0.017 0.000 0.831 50 G HN 0.699 nan 8.290 nan 0.000 0.523 51 T N -2.796 111.784 114.554 0.043 0.000 2.971 51 T HA 0.843 5.193 4.350 -0.000 0.000 0.304 51 T C -0.597 174.083 174.700 -0.035 0.000 1.038 51 T CA 0.201 62.310 62.100 0.015 0.000 1.007 51 T CB 1.602 70.235 68.868 -0.392 0.000 1.055 51 T HN 2.035 nan 8.240 nan 0.000 0.451 52 A N 2.254 125.010 122.820 -0.108 0.000 2.587 52 A HA 0.748 5.067 4.320 -0.000 0.000 0.293 52 A C -0.530 176.911 177.584 -0.237 0.000 1.087 52 A CA -0.939 50.911 52.037 -0.312 0.000 0.692 52 A CB 1.617 20.193 19.000 -0.706 0.000 1.291 52 A HN 1.052 nan 8.150 nan 0.000 0.407 53 V N 2.341 122.135 119.914 -0.201 0.000 2.425 53 V HA 0.137 4.257 4.120 -0.000 0.000 0.276 53 V C 1.223 177.217 176.094 -0.167 0.000 1.017 53 V CA 1.091 63.309 62.300 -0.138 0.000 1.062 53 V CB 0.010 31.771 31.823 -0.103 0.000 0.997 53 V HN 1.012 nan 8.190 nan 0.000 0.476 54 T N 2.197 116.669 114.554 -0.138 0.000 2.976 54 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 54 T C 0.701 175.349 174.700 -0.087 0.000 1.051 54 T CA 0.536 62.520 62.100 -0.192 0.000 1.141 54 T CB 0.236 68.994 68.868 -0.183 0.000 0.881 54 T HN 0.572 nan 8.240 nan 0.000 0.461 55 S N -0.517 115.166 115.700 -0.028 0.000 2.588 55 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 55 S C -1.521 173.108 174.600 0.049 0.000 1.157 55 S CA -0.772 57.444 58.200 0.027 0.000 0.824 55 S CB 2.200 65.420 63.200 0.033 0.000 1.126 55 S HN 0.078 nan 8.310 nan 0.000 0.464 56 V N 2.143 122.106 119.914 0.083 0.000 3.049 56 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 56 V C -1.911 174.306 176.094 0.205 0.000 1.148 56 V CA -0.694 61.677 62.300 0.118 0.000 0.990 56 V CB 2.093 33.967 31.823 0.086 0.000 1.039 56 V HN 0.862 nan 8.190 nan 0.000 0.430 57 Y N 3.691 124.010 120.300 0.032 0.000 2.344 57 Y HA 0.577 5.127 4.550 -0.000 0.000 0.328 57 Y C -0.910 175.003 175.900 0.021 0.000 1.067 57 Y CA -1.342 56.772 58.100 0.023 0.000 1.247 57 Y CB 0.959 39.431 38.460 0.019 0.000 1.113 57 Y HN 0.499 nan 8.280 nan 0.000 0.465 58 I N 5.581 126.011 120.570 -0.232 0.000 2.474 58 I HA 0.103 4.272 4.170 -0.000 0.000 0.287 58 I C 1.260 176.937 176.117 -0.733 0.000 1.048 58 I CA 0.150 61.237 61.300 -0.354 0.000 1.383 58 I CB 1.541 39.457 38.000 -0.141 0.000 1.412 58 I HN 0.693 nan 8.210 nan 0.000 0.531 59 E N 4.037 123.862 120.200 -0.626 0.000 2.038 59 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 59 E C 1.304 177.727 176.600 -0.293 0.000 1.000 59 E CA 1.888 57.925 56.400 -0.605 0.000 0.803 59 E CB -0.084 29.436 29.700 -0.300 0.000 0.750 59 E HN 0.770 nan 8.360 nan 0.000 0.448 60 D N -0.689 119.612 120.400 -0.165 0.000 2.348 60 D HA -0.008 4.632 4.640 -0.000 0.000 0.211 60 D C 0.466 176.748 176.300 -0.030 0.000 0.998 60 D CA -0.025 53.936 54.000 -0.064 0.000 0.873 60 D CB 0.187 40.959 40.800 -0.046 0.000 0.925 60 D HN -0.147 nan 8.370 nan 0.000 0.524 61 V N 1.301 121.189 119.914 -0.044 0.000 2.583 61 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 61 V C 0.898 177.029 176.094 0.062 0.000 1.051 61 V CA -0.472 61.835 62.300 0.012 0.000 1.010 61 V CB 1.444 33.275 31.823 0.014 0.000 0.988 61 V HN 0.162 nan 8.190 nan 0.000 0.478 62 L N 3.468 124.693 121.223 0.003 0.000 2.445 62 L HA 0.435 4.775 4.340 -0.000 0.000 0.207 62 L C 0.895 177.671 176.870 -0.158 0.000 1.053 62 L CA 0.845 55.620 54.840 -0.108 0.000 0.841 62 L CB -0.695 41.196 42.059 -0.281 0.000 1.074 62 L HN 0.553 nan 8.230 nan 0.000 0.479 63 H N 0.109 119.262 119.070 0.140 0.000 2.651 63 H HA 0.314 4.870 4.556 -0.000 0.000 0.353 63 H C 0.105 175.535 175.328 0.171 0.000 1.178 63 H CA -0.461 55.700 56.048 0.189 0.000 1.224 63 H CB 1.976 31.890 29.762 0.253 0.000 1.702 63 H HN 0.094 nan 8.280 nan 0.000 0.550 64 E N 0.990 121.379 120.200 0.314 0.000 2.274 64 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 64 E C 0.089 176.589 176.600 -0.167 0.000 0.996 64 E CA 0.746 57.127 56.400 -0.031 0.000 0.840 64 E CB 0.164 29.691 29.700 -0.287 0.000 0.772 64 E HN 0.353 nan 8.360 nan 0.000 0.491 65 F N 0.594 120.603 119.950 0.097 0.000 2.660 65 F HA 0.246 4.773 4.527 -0.000 0.000 0.297 65 F C 0.417 176.257 175.800 0.067 0.000 1.132 65 F CA -0.383 57.652 58.000 0.059 0.000 1.372 65 F CB 0.283 39.295 39.000 0.021 0.000 1.003 65 F HN -0.212 nan 8.300 nan 0.000 0.524 66 S N -0.881 114.947 115.700 0.214 0.000 2.730 66 S HA 0.564 5.034 4.470 -0.000 0.000 0.284 66 S C 0.121 174.775 174.600 0.091 0.000 1.153 66 S CA -0.685 57.608 58.200 0.156 0.000 0.995 66 S CB 1.905 65.195 63.200 0.149 0.000 1.058 66 S HN 0.158 nan 8.310 nan 0.000 0.552 67 T N 0.813 115.409 114.554 0.070 0.000 2.861 67 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 67 T C -0.986 173.732 174.700 0.031 0.000 1.003 67 T CA -0.688 61.438 62.100 0.045 0.000 0.977 67 T CB 0.100 68.993 68.868 0.042 0.000 0.996 67 T HN 0.454 nan 8.240 nan 0.000 0.448 68 I N 6.400 126.980 120.570 0.017 0.000 2.331 68 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 68 I C -2.080 174.039 176.117 0.004 0.000 0.998 68 I CA -2.528 58.775 61.300 0.005 0.000 1.267 68 I CB 1.703 39.698 38.000 -0.009 0.000 1.386 68 I HN 0.447 nan 8.210 nan 0.000 0.476 69 P HA 0.031 nan 4.420 nan 0.000 0.268 69 P C 0.872 178.171 177.300 -0.003 0.000 1.208 69 P CA 0.583 63.684 63.100 0.002 0.000 0.777 69 P CB 0.571 32.271 31.700 0.001 0.000 0.875 70 G N 0.364 109.164 108.800 -0.000 0.000 2.196 70 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.268 70 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.268 70 G C -0.081 174.819 174.900 -0.000 0.000 0.975 70 G CA 0.215 45.314 45.100 -0.002 0.000 0.648 70 G HN 0.515 nan 8.290 nan 0.000 0.538 71 V N 0.880 120.796 119.914 0.003 0.000 2.409 71 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 71 V C 1.367 177.472 176.094 0.018 0.000 1.017 71 V CA -0.019 62.286 62.300 0.009 0.000 0.841 71 V CB 1.438 33.263 31.823 0.002 0.000 1.003 71 V HN 0.366 nan 8.190 nan 0.000 0.426 72 K N 3.461 123.876 120.400 0.025 0.000 1.987 72 K HA -0.135 4.185 4.320 -0.000 0.000 0.216 72 K C 0.851 177.466 176.600 0.024 0.000 1.051 72 K CA 1.521 57.822 56.287 0.024 0.000 0.942 72 K CB 0.173 32.689 32.500 0.026 0.000 0.722 72 K HN 0.791 nan 8.250 nan 0.000 0.444 73 E N 1.940 122.160 120.200 0.034 0.000 2.415 73 E HA -0.047 4.303 4.350 -0.000 0.000 0.262 73 E C -0.468 176.147 176.600 0.024 0.000 1.038 73 E CA 0.057 56.476 56.400 0.032 0.000 0.921 73 E CB 0.418 30.147 29.700 0.049 0.000 0.950 73 E HN 0.254 nan 8.360 nan 0.000 0.438 74 D N 0.395 120.807 120.400 0.020 0.000 2.294 74 D HA 0.074 4.714 4.640 -0.000 0.000 0.250 74 D C 1.094 177.398 176.300 0.008 0.000 1.058 74 D CA -0.581 53.430 54.000 0.018 0.000 0.950 74 D CB 1.391 42.203 40.800 0.021 0.000 1.158 74 D HN 0.088 nan 8.370 nan 0.000 0.453 75 V N 2.237 122.156 119.914 0.007 0.000 2.313 75 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 75 V C 2.191 178.264 176.094 -0.035 0.000 1.070 75 V CA 1.854 64.150 62.300 -0.006 0.000 1.057 75 V CB -0.517 31.309 31.823 0.005 0.000 0.653 75 V HN 0.564 nan 8.190 nan 0.000 0.450 76 V N 0.158 120.031 119.914 -0.067 0.000 2.358 76 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 76 V C 2.471 178.536 176.094 -0.049 0.000 1.047 76 V CA 2.144 64.382 62.300 -0.102 0.000 1.035 76 V CB -0.773 30.965 31.823 -0.141 0.000 0.658 76 V HN 0.702 nan 8.190 nan 0.000 0.452 77 E N 0.946 121.134 120.200 -0.021 0.000 2.150 77 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 77 E C 1.885 178.492 176.600 0.012 0.000 0.985 77 E CA 1.563 57.962 56.400 -0.001 0.000 0.814 77 E CB -0.391 29.315 29.700 0.010 0.000 0.752 77 E HN 0.617 nan 8.360 nan 0.000 0.466 78 I N 1.350 121.929 120.570 0.014 0.000 2.193 78 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 78 I C 2.570 178.700 176.117 0.022 0.000 1.084 78 I CA 1.290 62.607 61.300 0.028 0.000 1.365 78 I CB -0.584 37.431 38.000 0.026 0.000 1.064 78 I HN 0.245 nan 8.210 nan 0.000 0.410 79 I N -0.893 119.679 120.570 0.004 0.000 2.530 79 I HA -0.249 3.921 4.170 -0.000 0.000 0.257 79 I C 2.398 178.509 176.117 -0.009 0.000 1.179 79 I CA 1.420 62.719 61.300 -0.002 0.000 1.440 79 I CB -0.365 37.622 38.000 -0.022 0.000 1.087 79 I HN 0.175 nan 8.210 nan 0.000 0.440 80 L N 1.876 123.093 121.223 -0.009 0.000 2.044 80 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 80 L C 2.251 179.124 176.870 0.005 0.000 1.075 80 L CA 1.917 56.754 54.840 -0.005 0.000 0.747 80 L CB -1.157 40.899 42.059 -0.005 0.000 0.903 80 L HN 0.289 nan 8.230 nan 0.000 0.435 81 N N -1.198 117.513 118.700 0.019 0.000 2.289 81 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 81 N C 1.757 177.282 175.510 0.025 0.000 1.016 81 N CA 0.892 53.962 53.050 0.033 0.000 0.872 81 N CB -0.056 38.468 38.487 0.061 0.000 0.973 81 N HN 0.298 nan 8.380 nan 0.000 0.433 82 L N 0.270 121.503 121.223 0.018 0.000 2.141 82 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 82 L C 1.924 178.772 176.870 -0.038 0.000 1.094 82 L CA 0.911 55.750 54.840 -0.001 0.000 0.763 82 L CB -0.414 41.649 42.059 0.008 0.000 0.908 82 L HN 0.169 nan 8.230 nan 0.000 0.437 83 K N 0.476 120.852 120.400 -0.041 0.000 2.280 83 K HA -0.226 4.094 4.320 -0.000 0.000 0.202 83 K C 1.823 178.389 176.600 -0.056 0.000 1.047 83 K CA 1.270 57.515 56.287 -0.069 0.000 0.942 83 K CB -0.033 32.434 32.500 -0.055 0.000 0.739 83 K HN 0.259 nan 8.250 nan 0.000 0.457 84 E N 1.064 121.247 120.200 -0.028 0.000 2.371 84 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 84 E C 0.067 176.654 176.600 -0.021 0.000 1.012 84 E CA -0.048 56.343 56.400 -0.015 0.000 0.860 84 E CB 0.148 29.851 29.700 0.006 0.000 0.811 84 E HN 0.015 nan 8.360 nan 0.000 0.502 85 L N 1.398 122.598 121.223 -0.038 0.000 2.410 85 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 85 L C -0.744 176.086 176.870 -0.067 0.000 1.144 85 L CA -0.001 54.806 54.840 -0.054 0.000 0.863 85 L CB 1.398 43.399 42.059 -0.097 0.000 1.140 85 L HN -0.058 nan 8.230 nan 0.000 0.463 86 V N 7.562 127.445 119.914 -0.052 0.000 2.334 86 V HA 0.545 4.665 4.120 -0.000 0.000 0.281 86 V C -0.383 175.673 176.094 -0.064 0.000 1.016 86 V CA -0.312 61.953 62.300 -0.059 0.000 0.832 86 V CB 1.541 33.343 31.823 -0.036 0.000 0.999 86 V HN 0.708 nan 8.190 nan 0.000 0.439 87 V N 4.513 124.374 119.914 -0.087 0.000 2.732 87 V HA 0.748 4.868 4.120 -0.000 0.000 0.310 87 V C -0.221 175.762 176.094 -0.185 0.000 1.053 87 V CA -0.959 61.300 62.300 -0.069 0.000 0.957 87 V CB 1.721 33.570 31.823 0.043 0.000 1.018 87 V HN 0.933 nan 8.190 nan 0.000 0.452 88 R N 2.644 123.071 120.500 -0.121 0.000 2.521 88 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 88 R C -1.537 174.745 176.300 -0.031 0.000 1.183 88 R CA -0.485 55.500 56.100 -0.192 0.000 0.957 88 R CB 0.926 31.175 30.300 -0.084 0.000 1.171 88 R HN 0.744 nan 8.270 nan 0.000 0.494 89 F N 2.837 122.787 119.950 -0.001 0.000 2.368 89 F HA 0.278 4.805 4.527 -0.000 0.000 0.315 89 F C 1.157 176.957 175.800 -0.000 0.000 1.145 89 F CA -1.231 56.767 58.000 -0.002 0.000 1.095 89 F CB 0.331 39.329 39.000 -0.003 0.000 1.286 89 F HN 0.362 nan 8.300 nan 0.000 0.530 90 L N 0.895 122.243 121.223 0.208 0.000 2.556 90 L HA 0.343 4.683 4.340 -0.000 0.000 0.226 90 L C -0.600 176.325 176.870 0.092 0.000 1.089 90 L CA 0.561 55.464 54.840 0.106 0.000 0.864 90 L CB -0.634 41.470 42.059 0.075 0.000 1.067 90 L HN 0.846 nan 8.230 nan 0.000 0.477 91 N N -4.143 114.625 118.700 0.115 0.000 2.710 91 N HA 0.410 5.150 4.740 -0.000 0.000 0.257 91 N C -2.555 173.003 175.510 0.080 0.000 1.327 91 N CA -1.448 51.646 53.050 0.075 0.000 0.861 91 N CB 0.439 38.953 38.487 0.044 0.000 1.532 91 N HN -0.414 nan 8.380 nan 0.000 0.499 92 P HA -0.217 nan 4.420 nan 0.000 0.218 92 P C 0.674 177.989 177.300 0.025 0.000 1.152 92 P CA 1.743 64.869 63.100 0.042 0.000 0.857 92 P CB 0.060 31.773 31.700 0.022 0.000 0.787 93 S N -0.869 114.838 115.700 0.012 0.000 2.420 93 S HA -0.127 4.343 4.470 -0.000 0.000 0.237 93 S C 0.990 175.568 174.600 -0.036 0.000 1.023 93 S CA 0.834 59.028 58.200 -0.010 0.000 0.991 93 S CB -0.818 62.375 63.200 -0.011 0.000 0.792 93 S HN 0.192 nan 8.310 nan 0.000 0.488 94 L N 2.127 123.326 121.223 -0.040 0.000 2.397 94 L HA 0.244 4.584 4.340 -0.000 0.000 0.263 94 L C 0.941 177.734 176.870 -0.128 0.000 1.136 94 L CA -0.387 54.362 54.840 -0.152 0.000 1.019 94 L CB 0.539 42.449 42.059 -0.249 0.000 1.352 94 L HN 0.150 nan 8.230 nan 0.000 0.420 95 Q N 0.001 119.747 119.800 -0.090 0.000 2.061 95 Q HA 0.009 4.349 4.340 -0.000 0.000 0.195 95 Q C 0.907 176.874 176.000 -0.056 0.000 0.967 95 Q CA 0.834 56.621 55.803 -0.026 0.000 0.829 95 Q CB 0.246 28.971 28.738 -0.021 0.000 0.900 95 Q HN 0.433 nan 8.270 nan 0.000 0.450 96 T N 0.657 115.139 114.554 -0.119 0.000 2.864 96 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 96 T C -1.483 173.098 174.700 -0.198 0.000 1.011 96 T CA -0.612 61.416 62.100 -0.121 0.000 0.975 96 T CB 0.729 69.563 68.868 -0.056 0.000 0.962 96 T HN -0.087 nan 8.240 nan 0.000 0.448 97 V N 5.584 125.321 119.914 -0.294 0.000 2.384 97 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 97 V C 0.539 176.547 176.094 -0.143 0.000 1.020 97 V CA -0.650 61.478 62.300 -0.287 0.000 0.850 97 V CB 1.816 33.323 31.823 -0.526 0.000 0.987 97 V HN 0.951 nan 8.190 nan 0.000 0.436 98 T N 6.859 121.364 114.554 -0.082 0.000 2.738 98 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 98 T C -0.185 174.517 174.700 0.003 0.000 0.962 98 T CA -0.218 61.867 62.100 -0.025 0.000 0.972 98 T CB 0.377 69.248 68.868 0.004 0.000 0.928 98 T HN 0.236 nan 8.240 nan 0.000 0.474 99 L N 4.719 125.948 121.223 0.009 0.000 2.380 99 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 99 L C -0.217 176.797 176.870 0.240 0.000 1.138 99 L CA 0.195 55.078 54.840 0.072 0.000 0.832 99 L CB 0.472 42.448 42.059 -0.138 0.000 1.124 99 L HN 0.500 nan 8.230 nan 0.000 0.454 100 L N 5.234 126.623 121.223 0.278 0.000 2.346 100 L HA 0.759 5.099 4.340 -0.000 0.000 0.276 100 L C -0.719 176.234 176.870 0.139 0.000 1.006 100 L CA -0.577 54.382 54.840 0.199 0.000 0.817 100 L CB 1.875 43.989 42.059 0.093 0.000 1.272 100 L HN 0.460 nan 8.230 nan 0.000 0.421 101 L N 2.894 124.084 121.223 -0.055 0.000 2.545 101 L HA 0.594 4.934 4.340 -0.000 0.000 0.258 101 L C -1.589 175.135 176.870 -0.242 0.000 0.942 101 L CA -0.408 54.238 54.840 -0.323 0.000 0.855 101 L CB 2.280 43.707 42.059 -1.053 0.000 1.374 101 L HN 0.695 nan 8.230 nan 0.000 0.411 102 K N 3.948 124.224 120.400 -0.207 0.000 2.581 102 K HA 0.840 5.160 4.320 -0.000 0.000 0.249 102 K C -1.956 174.559 176.600 -0.143 0.000 0.966 102 K CA -0.298 55.896 56.287 -0.154 0.000 0.811 102 K CB 2.054 34.493 32.500 -0.102 0.000 1.223 102 K HN 0.721 nan 8.250 nan 0.000 0.438 103 A N 3.635 126.373 122.820 -0.137 0.000 2.449 103 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 103 A C -1.426 176.107 177.584 -0.086 0.000 1.048 103 A CA -0.650 51.319 52.037 -0.113 0.000 0.708 103 A CB 1.658 20.578 19.000 -0.134 0.000 1.274 103 A HN 0.745 nan 8.150 nan 0.000 0.410 104 E N -0.153 120.008 120.200 -0.066 0.000 2.392 104 E HA 0.708 5.058 4.350 -0.000 0.000 0.269 104 E C 0.359 176.935 176.600 -0.040 0.000 0.924 104 E CA 0.437 56.807 56.400 -0.050 0.000 0.784 104 E CB 2.087 31.761 29.700 -0.043 0.000 1.292 104 E HN 1.933 nan 8.360 nan 0.000 0.447 105 G N 1.225 110.006 108.800 -0.031 0.000 2.632 105 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.224 105 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.224 105 G C -2.251 172.637 174.900 -0.020 0.000 1.341 105 G CA -0.792 44.294 45.100 -0.023 0.000 0.880 105 G HN 0.482 nan 8.290 nan 0.000 0.566 106 P HA 0.213 nan 4.420 nan 0.000 0.249 106 P C -0.100 177.195 177.300 -0.008 0.000 1.686 106 P CA 0.869 63.964 63.100 -0.008 0.000 0.873 106 P CB -0.585 31.112 31.700 -0.005 0.000 1.828 107 K N -1.193 119.197 120.400 -0.016 0.000 2.385 107 K HA 0.484 4.804 4.320 -0.000 0.000 0.248 107 K C -0.694 175.890 176.600 -0.025 0.000 0.955 107 K CA -0.968 55.307 56.287 -0.021 0.000 0.816 107 K CB 2.134 34.612 32.500 -0.036 0.000 1.250 107 K HN -0.089 nan 8.250 nan 0.000 0.434 108 E N 1.534 121.721 120.200 -0.023 0.000 2.229 108 E HA 0.144 4.494 4.350 -0.000 0.000 0.283 108 E C -0.685 175.828 176.600 -0.146 0.000 1.030 108 E CA -0.835 55.534 56.400 -0.051 0.000 0.836 108 E CB 1.628 31.340 29.700 0.019 0.000 1.068 108 E HN 0.289 nan 8.360 nan 0.000 0.401 109 V N 4.680 124.455 119.914 -0.232 0.000 2.353 109 V HA 0.149 4.269 4.120 -0.000 0.000 0.264 109 V C 0.342 176.270 176.094 -0.278 0.000 1.049 109 V CA -0.342 61.820 62.300 -0.229 0.000 0.896 109 V CB 0.080 31.781 31.823 -0.204 0.000 1.025 109 V HN 0.538 nan 8.190 nan 0.000 0.475 110 K N 2.826 123.123 120.400 -0.171 0.000 2.132 110 K HA 0.672 4.992 4.320 -0.000 0.000 0.241 110 K C 1.251 177.874 176.600 0.038 0.000 1.000 110 K CA -0.246 55.992 56.287 -0.083 0.000 0.911 110 K CB 1.564 34.044 32.500 -0.033 0.000 1.093 110 K HN 0.564 nan 8.250 nan 0.000 0.460 111 A N 1.239 124.139 122.820 0.133 0.000 2.168 111 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 111 A C 1.638 179.411 177.584 0.316 0.000 1.152 111 A CA 0.903 53.127 52.037 0.312 0.000 0.716 111 A CB -0.440 18.663 19.000 0.171 0.000 0.794 111 A HN 0.715 nan 8.150 nan 0.000 0.465 112 R N -0.442 120.151 120.500 0.154 0.000 2.299 112 R HA -0.006 4.334 4.340 -0.000 0.000 0.197 112 R C 0.778 177.134 176.300 0.095 0.000 0.971 112 R CA 1.217 57.388 56.100 0.119 0.000 1.030 112 R CB -0.537 29.801 30.300 0.064 0.000 0.932 112 R HN 0.355 nan 8.270 nan 0.000 0.477 113 D N 0.437 120.863 120.400 0.044 0.000 2.363 113 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 113 D C -0.461 175.764 176.300 -0.125 0.000 0.994 113 D CA 0.075 54.029 54.000 -0.077 0.000 0.890 113 D CB 0.009 40.700 40.800 -0.181 0.000 0.906 113 D HN 0.054 nan 8.370 nan 0.000 0.530 114 F N 0.987 120.929 119.950 -0.013 0.000 2.495 114 F HA 0.162 4.689 4.527 -0.000 0.000 0.365 114 F C 0.423 176.221 175.800 -0.004 0.000 1.090 114 F CA -1.160 56.836 58.000 -0.008 0.000 1.235 114 F CB 0.461 39.461 39.000 -0.000 0.000 1.119 114 F HN -0.106 nan 8.300 nan 0.000 0.562 115 L N 4.385 125.691 121.223 0.138 0.000 2.584 115 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 115 L C -2.634 174.298 176.870 0.104 0.000 1.195 115 L CA -1.770 53.122 54.840 0.087 0.000 0.920 115 L CB -1.026 41.064 42.059 0.051 0.000 1.173 115 L HN 0.273 nan 8.230 nan 0.000 0.489 116 P HA 0.127 nan 4.420 nan 0.000 0.264 116 P C -0.823 176.505 177.300 0.046 0.000 1.183 116 P CA 0.028 63.166 63.100 0.063 0.000 0.763 116 P CB 0.745 32.474 31.700 0.048 0.000 0.807 117 V N 2.475 122.413 119.914 0.039 0.000 2.483 117 V HA 0.421 4.540 4.120 -0.000 0.000 0.295 117 V C 1.347 177.450 176.094 0.016 0.000 1.035 117 V CA -0.285 62.026 62.300 0.018 0.000 0.896 117 V CB 0.930 32.751 31.823 -0.003 0.000 0.986 117 V HN 0.661 nan 8.190 nan 0.000 0.447 118 A N 3.103 125.927 122.820 0.007 0.000 1.863 118 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 118 A C 1.423 179.017 177.584 0.016 0.000 1.233 118 A CA 2.725 54.768 52.037 0.009 0.000 0.655 118 A CB -0.672 18.328 19.000 0.000 0.000 0.839 118 A HN 0.946 nan 8.150 nan 0.000 0.454 119 D N -1.832 118.574 120.400 0.010 0.000 2.349 119 D HA 0.318 4.958 4.640 -0.000 0.000 0.214 119 D C -0.171 176.171 176.300 0.070 0.000 1.063 119 D CA 0.039 54.057 54.000 0.030 0.000 0.847 119 D CB 0.457 41.266 40.800 0.016 0.000 0.933 119 D HN 0.188 nan 8.370 nan 0.000 0.513 120 V N 0.813 120.765 119.914 0.064 0.000 2.547 120 V HA 0.332 4.452 4.120 -0.000 0.000 0.299 120 V C 0.038 176.198 176.094 0.111 0.000 1.040 120 V CA -0.808 61.577 62.300 0.143 0.000 0.913 120 V CB 2.378 34.259 31.823 0.098 0.000 0.992 120 V HN 0.006 nan 8.190 nan 0.000 0.449 121 E N 3.229 123.504 120.200 0.125 0.000 2.288 121 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 121 E C -1.649 174.984 176.600 0.054 0.000 0.885 121 E CA -0.727 55.716 56.400 0.072 0.000 0.767 121 E CB 2.286 32.019 29.700 0.054 0.000 1.220 121 E HN 0.609 nan 8.360 nan 0.000 0.427 122 I N 5.838 126.430 120.570 0.036 0.000 2.371 122 I HA 0.126 4.296 4.170 -0.000 0.000 0.282 122 I C 1.337 177.464 176.117 0.018 0.000 1.031 122 I CA -0.305 61.005 61.300 0.016 0.000 1.180 122 I CB 1.061 39.071 38.000 0.016 0.000 1.336 122 I HN 0.532 nan 8.210 nan 0.000 0.467 123 M N 2.553 122.157 119.600 0.007 0.000 2.556 123 M HA 0.150 4.630 4.480 -0.000 0.000 0.245 123 M C 0.422 176.731 176.300 0.015 0.000 1.128 123 M CA 0.809 56.116 55.300 0.012 0.000 1.069 123 M CB -0.392 32.211 32.600 0.005 0.000 1.469 123 M HN 0.378 nan 8.290 nan 0.000 0.494 124 N N 2.072 120.778 118.700 0.011 0.000 3.170 124 N HA 0.247 4.987 4.740 -0.000 0.000 0.305 124 N C -2.156 173.375 175.510 0.035 0.000 1.499 124 N CA -1.462 51.600 53.050 0.019 0.000 1.110 124 N CB 0.713 39.202 38.487 0.004 0.000 1.390 124 N HN 0.059 nan 8.380 nan 0.000 0.508 125 P HA -0.073 nan 4.420 nan 0.000 0.210 125 P C 0.536 177.871 177.300 0.058 0.000 1.189 125 P CA 1.248 64.380 63.100 0.055 0.000 0.920 125 P CB 0.281 32.008 31.700 0.045 0.000 0.782 126 D N -0.794 119.636 120.400 0.051 0.000 2.392 126 D HA -0.039 4.601 4.640 -0.000 0.000 0.228 126 D C 0.727 177.070 176.300 0.071 0.000 1.003 126 D CA 0.207 54.241 54.000 0.055 0.000 0.917 126 D CB -0.361 40.470 40.800 0.052 0.000 0.890 126 D HN 0.090 nan 8.370 nan 0.000 0.532 127 L N 2.157 123.421 121.223 0.069 0.000 2.578 127 L HA -0.082 4.257 4.340 -0.000 0.000 0.279 127 L C 0.325 177.253 176.870 0.097 0.000 1.227 127 L CA 0.362 55.252 54.840 0.084 0.000 0.900 127 L CB 0.137 42.236 42.059 0.066 0.000 1.144 127 L HN 0.061 nan 8.230 nan 0.000 0.496 128 H N 6.252 125.345 119.070 0.039 0.000 2.723 128 H HA 0.155 4.711 4.556 -0.000 0.000 0.294 128 H C 0.595 175.947 175.328 0.040 0.000 1.079 128 H CA -0.419 55.650 56.048 0.035 0.000 1.411 128 H CB 0.935 30.709 29.762 0.021 0.000 1.439 128 H HN 0.589 nan 8.280 nan 0.000 0.474 129 I N 2.942 123.421 120.570 -0.152 0.000 2.429 129 I HA 0.177 4.347 4.170 -0.000 0.000 0.247 129 I C 1.120 177.243 176.117 0.010 0.000 1.099 129 I CA 0.558 61.848 61.300 -0.016 0.000 1.422 129 I CB -0.932 37.064 38.000 -0.008 0.000 1.112 129 I HN 0.485 nan 8.210 nan 0.000 0.430 130 A N 0.503 123.233 122.820 -0.150 0.000 2.586 130 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 130 A C -0.578 177.056 177.584 0.083 0.000 1.062 130 A CA -0.248 51.819 52.037 0.050 0.000 0.666 130 A CB 0.719 19.723 19.000 0.007 0.000 1.281 130 A HN 0.185 nan 8.150 nan 0.000 0.421 131 T N -0.181 114.487 114.554 0.190 0.000 2.788 131 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 131 T C -0.800 173.932 174.700 0.054 0.000 1.009 131 T CA -0.400 61.788 62.100 0.146 0.000 0.949 131 T CB 0.277 69.234 68.868 0.148 0.000 0.946 131 T HN 0.464 nan 8.240 nan 0.000 0.453 132 L N 3.146 124.381 121.223 0.020 0.000 2.289 132 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 132 L C 1.115 177.987 176.870 0.004 0.000 1.049 132 L CA -0.229 54.611 54.840 0.001 0.000 0.804 132 L CB 1.426 43.471 42.059 -0.022 0.000 1.195 132 L HN 0.806 nan 8.230 nan 0.000 0.428 133 E N 2.368 122.570 120.200 0.003 0.000 2.110 133 E HA 0.159 4.509 4.350 -0.000 0.000 0.220 133 E C -0.521 176.078 176.600 -0.002 0.000 0.893 133 E CA 0.828 57.230 56.400 0.003 0.000 1.027 133 E CB 0.432 30.134 29.700 0.004 0.000 1.017 133 E HN 0.483 nan 8.360 nan 0.000 0.522 134 E N -1.261 118.937 120.200 -0.004 0.000 2.292 134 E HA 0.404 4.754 4.350 -0.000 0.000 0.272 134 E C -0.305 176.290 176.600 -0.009 0.000 0.881 134 E CA -0.181 56.215 56.400 -0.006 0.000 0.754 134 E CB 1.632 31.330 29.700 -0.004 0.000 1.201 134 E HN 0.646 nan 8.360 nan 0.000 0.425 135 G N 2.122 110.915 108.800 -0.012 0.000 2.225 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 135 G C 0.530 175.420 174.900 -0.017 0.000 1.024 135 G CA 0.264 45.356 45.100 -0.013 0.000 0.784 135 G HN 0.630 nan 8.290 nan 0.000 0.507 136 G N -0.208 108.580 108.800 -0.019 0.000 2.448 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.309 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.309 136 G C 0.242 175.122 174.900 -0.034 0.000 1.027 136 G CA -0.502 44.584 45.100 -0.023 0.000 1.104 136 G HN 0.360 nan 8.290 nan 0.000 0.428 137 R N 3.560 124.038 120.500 -0.037 0.000 2.215 137 R HA 0.356 4.696 4.340 -0.000 0.000 0.336 137 R C -1.446 174.817 176.300 -0.061 0.000 0.996 137 R CA -0.697 55.374 56.100 -0.048 0.000 0.847 137 R CB 1.010 31.284 30.300 -0.043 0.000 1.127 137 R HN 0.473 nan 8.270 nan 0.000 0.465 138 L N 4.998 126.176 121.223 -0.075 0.000 2.427 138 L HA 0.432 4.771 4.340 -0.000 0.000 0.264 138 L C -1.522 175.280 176.870 -0.114 0.000 0.989 138 L CA -0.497 54.288 54.840 -0.091 0.000 0.865 138 L CB 1.215 43.221 42.059 -0.089 0.000 1.209 138 L HN 0.512 nan 8.230 nan 0.000 0.430 139 N N 6.387 125.013 118.700 -0.124 0.000 2.483 139 N HA 0.663 5.403 4.740 -0.000 0.000 0.267 139 N C -1.066 174.353 175.510 -0.152 0.000 0.998 139 N CA -0.559 52.413 53.050 -0.130 0.000 0.918 139 N CB 1.063 39.481 38.487 -0.115 0.000 1.215 139 N HN 0.628 nan 8.380 nan 0.000 0.500 140 M N 0.746 120.279 119.600 -0.111 0.000 2.631 140 M HA 0.591 5.071 4.480 -0.000 0.000 0.288 140 M C -1.546 174.775 176.300 0.036 0.000 1.260 140 M CA -0.721 54.538 55.300 -0.069 0.000 0.842 140 M CB 2.522 35.104 32.600 -0.029 0.000 1.743 140 M HN 0.310 nan 8.290 nan 0.000 0.461 141 E N 2.044 122.300 120.200 0.093 0.000 2.235 141 E HA 0.513 4.863 4.350 -0.000 0.000 0.252 141 E C -0.921 175.772 176.600 0.155 0.000 0.886 141 E CA -0.927 55.562 56.400 0.148 0.000 0.767 141 E CB 1.998 31.793 29.700 0.159 0.000 1.205 141 E HN 0.654 nan 8.360 nan 0.000 0.421 142 V N 0.824 120.834 119.914 0.160 0.000 2.350 142 V HA 0.488 4.608 4.120 -0.000 0.000 0.276 142 V C 0.292 176.404 176.094 0.030 0.000 1.028 142 V CA -1.009 61.347 62.300 0.092 0.000 0.860 142 V CB 1.108 32.978 31.823 0.078 0.000 0.990 142 V HN 0.667 nan 8.190 nan 0.000 0.453 143 R N 3.539 124.051 120.500 0.020 0.000 2.641 143 R HA 0.691 5.031 4.340 -0.000 0.000 0.269 143 R C -1.082 175.210 176.300 -0.014 0.000 1.074 143 R CA -0.232 55.866 56.100 -0.003 0.000 1.133 143 R CB 1.358 31.655 30.300 -0.005 0.000 1.029 143 R HN 0.734 nan 8.270 nan 0.000 0.488 144 V N 3.125 123.041 119.914 0.003 0.000 2.808 144 V HA 0.362 4.482 4.120 -0.000 0.000 0.308 144 V C -1.162 175.039 176.094 0.178 0.000 1.099 144 V CA -0.807 61.547 62.300 0.091 0.000 0.920 144 V CB 2.224 34.143 31.823 0.160 0.000 1.014 144 V HN 0.890 nan 8.190 nan 0.000 0.425 145 D N 1.329 121.913 120.400 0.306 0.000 2.559 145 D HA 0.668 5.308 4.640 -0.000 0.000 0.250 145 D C -0.667 175.955 176.300 0.537 0.000 1.135 145 D CA -0.828 53.394 54.000 0.370 0.000 0.955 145 D CB 1.736 42.695 40.800 0.264 0.000 1.442 145 D HN 0.659 nan 8.370 nan 0.000 0.471 146 R N 0.032 120.739 120.500 0.346 0.000 2.310 146 R HA 0.833 5.173 4.340 -0.000 0.000 0.324 146 R C -0.189 175.923 176.300 -0.312 0.000 0.955 146 R CA -0.830 55.341 56.100 0.118 0.000 0.830 146 R CB 1.544 31.942 30.300 0.164 0.000 1.154 146 R HN 0.435 nan 8.270 nan 0.000 0.458 147 G N 1.262 109.517 108.800 -0.908 0.000 2.846 147 G HA2 0.585 4.544 3.960 -0.000 0.000 0.299 147 G HA3 0.585 4.544 3.960 -0.000 0.000 0.299 147 G C -1.205 173.138 174.900 -0.929 0.000 1.242 147 G CA -0.287 43.991 45.100 -1.370 0.000 0.800 147 G HN 0.665 nan 8.290 nan 0.000 0.538 148 V N -2.819 116.681 119.914 -0.691 0.000 2.808 148 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 148 V C 0.709 176.831 176.094 0.047 0.000 1.099 148 V CA 0.442 62.635 62.300 -0.180 0.000 0.920 148 V CB 0.784 32.544 31.823 -0.105 0.000 1.014 148 V HN 2.735 nan 8.190 nan 0.000 0.425 149 G N 2.639 111.541 108.800 0.169 0.000 2.525 149 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 149 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 149 G C -0.962 174.143 174.900 0.342 0.000 1.238 149 G CA 0.550 45.785 45.100 0.226 0.000 0.926 149 G HN 2.034 nan 8.290 nan 0.000 0.574 150 Y N -0.162 120.248 120.300 0.184 0.000 2.350 150 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 150 Y C -0.051 175.949 175.900 0.167 0.000 0.961 150 Y CA -0.784 57.405 58.100 0.149 0.000 1.100 150 Y CB 2.034 40.538 38.460 0.074 0.000 1.179 150 Y HN 0.558 nan 8.280 nan 0.000 0.454 151 V N 8.184 128.148 119.914 0.083 0.000 2.349 151 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 151 V C -2.421 173.745 176.094 0.121 0.000 1.014 151 V CA -2.254 60.179 62.300 0.223 0.000 0.826 151 V CB 1.176 33.236 31.823 0.394 0.000 1.009 151 V HN 0.714 nan 8.190 nan 0.000 0.431 152 P HA 0.072 nan 4.420 nan 0.000 0.266 152 P C 0.897 178.074 177.300 -0.206 0.000 1.195 152 P CA 0.221 63.388 63.100 0.113 0.000 0.768 152 P CB 0.899 32.666 31.700 0.112 0.000 0.838 153 A N 3.251 125.961 122.820 -0.184 0.000 2.084 153 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 153 A C 2.055 179.390 177.584 -0.414 0.000 1.161 153 A CA 1.905 53.719 52.037 -0.371 0.000 0.653 153 A CB -1.029 17.933 19.000 -0.064 0.000 0.802 153 A HN 0.674 nan 8.150 nan 0.000 0.457 154 E N -0.574 119.494 120.200 -0.219 0.000 2.112 154 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 154 E C 1.931 178.449 176.600 -0.137 0.000 0.979 154 E CA 1.222 57.548 56.400 -0.122 0.000 0.814 154 E CB -0.043 29.633 29.700 -0.040 0.000 0.762 154 E HN 0.456 nan 8.360 nan 0.000 0.460 155 K N -0.337 119.962 120.400 -0.168 0.000 2.001 155 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 155 K C 2.072 178.648 176.600 -0.040 0.000 1.048 155 K CA 2.107 58.351 56.287 -0.070 0.000 0.932 155 K CB -0.181 32.319 32.500 0.001 0.000 0.715 155 K HN 0.416 nan 8.250 nan 0.000 0.437 156 H N -2.715 116.389 119.070 0.057 0.000 2.370 156 H HA 0.287 4.843 4.556 -0.000 0.000 0.304 156 H C 0.803 176.155 175.328 0.040 0.000 1.055 156 H CA 0.505 56.584 56.048 0.052 0.000 1.373 156 H CB -0.732 29.070 29.762 0.066 0.000 1.423 156 H HN 0.143 nan 8.280 nan 0.000 0.533 157 G N 2.288 111.164 108.800 0.127 0.000 2.387 157 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.270 157 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.270 157 G C -0.411 174.597 174.900 0.180 0.000 0.957 157 G CA 0.211 45.392 45.100 0.135 0.000 1.352 157 G HN 0.363 nan 8.290 nan 0.000 0.457 158 I N 1.757 122.467 120.570 0.234 0.000 2.519 158 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 158 I C 0.949 177.101 176.117 0.059 0.000 1.047 158 I CA -0.045 61.321 61.300 0.110 0.000 1.381 158 I CB 1.446 39.477 38.000 0.053 0.000 1.417 158 I HN 0.578 nan 8.210 nan 0.000 0.540 159 K N 4.171 124.585 120.400 0.024 0.000 2.920 159 K HA 0.315 4.635 4.320 -0.000 0.000 0.175 159 K C -0.634 175.945 176.600 -0.034 0.000 1.099 159 K CA -0.522 55.760 56.287 -0.008 0.000 0.939 159 K CB 0.878 33.375 32.500 -0.005 0.000 1.148 159 K HN 0.255 nan 8.250 nan 0.000 0.613 160 D N 1.492 121.866 120.400 -0.043 0.000 2.085 160 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 160 D C -0.033 176.202 176.300 -0.107 0.000 0.981 160 D CA 1.306 55.273 54.000 -0.053 0.000 0.834 160 D CB 0.300 41.082 40.800 -0.029 0.000 0.992 160 D HN 0.260 nan 8.370 nan 0.000 0.457 161 R N 0.075 120.453 120.500 -0.203 0.000 2.460 161 R HA 0.279 4.619 4.340 -0.000 0.000 0.303 161 R C 1.072 177.178 176.300 -0.323 0.000 0.968 161 R CA -0.430 55.452 56.100 -0.363 0.000 0.889 161 R CB 1.009 30.805 30.300 -0.840 0.000 1.123 161 R HN 0.037 nan 8.270 nan 0.000 0.455 162 I N -0.155 120.270 120.570 -0.242 0.000 2.399 162 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 162 I C 0.502 176.528 176.117 -0.152 0.000 1.146 162 I CA 1.583 62.793 61.300 -0.150 0.000 1.412 162 I CB -0.311 37.630 38.000 -0.098 0.000 1.076 162 I HN 0.483 nan 8.210 nan 0.000 0.432 163 N N 1.644 120.187 118.700 -0.262 0.000 2.280 163 N HA 0.357 5.097 4.740 -0.000 0.000 0.192 163 N C 0.638 176.114 175.510 -0.057 0.000 1.109 163 N CA 0.401 53.373 53.050 -0.130 0.000 0.855 163 N CB -0.327 38.156 38.487 -0.005 0.000 0.974 163 N HN 0.533 nan 8.380 nan 0.000 0.482 164 A N 1.265 123.975 122.820 -0.183 0.000 2.366 164 A HA 0.517 4.837 4.320 -0.000 0.000 0.249 164 A C 0.291 177.917 177.584 0.071 0.000 1.084 164 A CA -0.577 51.473 52.037 0.022 0.000 0.794 164 A CB -0.085 18.888 19.000 -0.045 0.000 1.034 164 A HN 0.426 nan 8.150 nan 0.000 0.491 165 I N -0.772 119.864 120.570 0.109 0.000 2.382 165 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 165 I C -2.872 173.293 176.117 0.081 0.000 1.002 165 I CA -2.516 58.839 61.300 0.091 0.000 1.135 165 I CB 1.789 39.839 38.000 0.085 0.000 1.288 165 I HN 0.222 nan 8.210 nan 0.000 0.448 166 P HA 0.185 nan 4.420 nan 0.000 0.270 166 P C -0.729 176.635 177.300 0.107 0.000 1.223 166 P CA -0.067 63.114 63.100 0.136 0.000 0.785 166 P CB 0.995 32.803 31.700 0.179 0.000 0.923 167 V N 0.781 120.776 119.914 0.135 0.000 2.962 167 V HA 0.290 4.410 4.120 -0.000 0.000 0.313 167 V C -0.450 175.688 176.094 0.072 0.000 1.099 167 V CA -0.974 61.360 62.300 0.057 0.000 0.971 167 V CB 1.922 33.743 31.823 -0.003 0.000 1.028 167 V HN 0.377 nan 8.190 nan 0.000 0.430 168 D N 2.555 122.953 120.400 -0.004 0.000 2.487 168 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 168 D C 0.360 176.468 176.300 -0.319 0.000 1.154 168 D CA 0.387 54.332 54.000 -0.091 0.000 0.876 168 D CB 1.247 42.048 40.800 0.002 0.000 1.161 168 D HN 0.869 nan 8.370 nan 0.000 0.478 169 A N 2.202 124.753 122.820 -0.449 0.000 2.347 169 A HA 0.382 4.702 4.320 -0.000 0.000 0.287 169 A C 0.371 177.352 177.584 -1.005 0.000 1.199 169 A CA -0.709 50.861 52.037 -0.778 0.000 0.851 169 A CB 0.204 18.793 19.000 -0.686 0.000 1.118 169 A HN 0.433 nan 8.150 nan 0.000 0.525 170 V N 0.821 120.253 119.914 -0.804 0.000 2.225 170 V HA 0.429 4.549 4.120 -0.000 0.000 0.264 170 V C -0.044 175.855 176.094 -0.325 0.000 1.067 170 V CA -0.210 61.811 62.300 -0.465 0.000 0.903 170 V CB -0.945 30.737 31.823 -0.234 0.000 1.136 170 V HN 0.666 nan 8.190 nan 0.000 0.456 171 F N 1.008 120.903 119.950 -0.092 0.000 2.512 171 F HA 0.243 4.770 4.527 -0.000 0.000 0.296 171 F C 1.798 177.579 175.800 -0.032 0.000 1.110 171 F CA 0.663 58.626 58.000 -0.061 0.000 1.446 171 F CB 0.155 39.126 39.000 -0.048 0.000 1.092 171 F HN 0.489 nan 8.300 nan 0.000 0.554 172 S N 0.703 116.506 115.700 0.172 0.000 2.499 172 S HA 0.195 4.665 4.470 -0.000 0.000 0.275 172 S C -1.704 172.943 174.600 0.079 0.000 1.257 172 S CA -1.277 56.994 58.200 0.119 0.000 1.050 172 S CB 0.932 64.201 63.200 0.115 0.000 0.937 172 S HN -0.140 nan 8.310 nan 0.000 0.490 173 P HA 0.072 nan 4.420 nan 0.000 0.242 173 P C -0.782 176.559 177.300 0.070 0.000 1.197 173 P CA 0.357 63.484 63.100 0.046 0.000 0.765 173 P CB 0.157 31.872 31.700 0.026 0.000 0.936 174 V N 1.574 121.538 119.914 0.085 0.000 2.333 174 V HA 0.187 4.307 4.120 -0.000 0.000 0.274 174 V C 1.442 177.609 176.094 0.121 0.000 1.028 174 V CA -0.599 61.770 62.300 0.114 0.000 0.851 174 V CB 1.428 33.315 31.823 0.107 0.000 1.000 174 V HN 0.039 nan 8.190 nan 0.000 0.456 175 R N 4.396 124.979 120.500 0.137 0.000 2.055 175 R HA 0.099 4.439 4.340 -0.000 0.000 0.226 175 R C 0.530 176.886 176.300 0.095 0.000 1.135 175 R CA 0.813 56.969 56.100 0.094 0.000 0.959 175 R CB -0.253 30.079 30.300 0.054 0.000 0.854 175 R HN 0.776 nan 8.270 nan 0.000 0.431 176 R N 0.329 120.937 120.500 0.181 0.000 2.698 176 R HA 0.597 4.937 4.340 -0.000 0.000 0.275 176 R C -0.834 175.731 176.300 0.442 0.000 1.001 176 R CA -0.926 55.287 56.100 0.188 0.000 0.896 176 R CB 2.085 32.355 30.300 -0.050 0.000 1.218 176 R HN -0.061 nan 8.270 nan 0.000 0.462 177 V N -1.570 118.533 119.914 0.316 0.000 2.715 177 V HA 1.013 5.133 4.120 -0.000 0.000 0.310 177 V C -0.425 175.879 176.094 0.348 0.000 1.054 177 V CA -0.817 61.667 62.300 0.307 0.000 0.928 177 V CB 1.504 33.413 31.823 0.142 0.000 1.007 177 V HN 1.085 nan 8.190 nan 0.000 0.437 178 A N 4.393 127.443 122.820 0.384 0.000 2.488 178 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 178 A C -1.082 176.780 177.584 0.463 0.000 1.045 178 A CA -0.565 51.734 52.037 0.437 0.000 0.703 178 A CB 1.444 20.742 19.000 0.496 0.000 1.271 178 A HN 1.893 nan 8.150 nan 0.000 0.400 179 F N 0.299 120.333 119.950 0.140 0.000 2.578 179 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 179 F C -0.535 175.324 175.800 0.098 0.000 1.094 179 F CA -0.867 57.204 58.000 0.118 0.000 0.923 179 F CB 1.661 40.726 39.000 0.108 0.000 1.230 179 F HN 0.523 nan 8.300 nan 0.000 0.450 180 Q N 2.599 122.402 119.800 0.006 0.000 2.375 180 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 180 Q C -1.452 174.494 176.000 -0.090 0.000 1.074 180 Q CA -1.384 54.341 55.803 -0.130 0.000 0.808 180 Q CB 3.538 32.263 28.738 -0.023 0.000 1.327 180 Q HN 0.672 nan 8.270 nan 0.000 0.441 181 V N 2.600 122.433 119.914 -0.135 0.000 2.276 181 V HA 0.209 4.329 4.120 -0.000 0.000 0.268 181 V C -0.879 175.195 176.094 -0.033 0.000 1.032 181 V CA -0.582 61.684 62.300 -0.056 0.000 0.810 181 V CB 0.848 32.627 31.823 -0.072 0.000 1.060 181 V HN 0.690 nan 8.190 nan 0.000 0.446 182 E N 1.890 122.087 120.200 -0.006 0.000 2.277 182 E HA 0.438 4.788 4.350 -0.000 0.000 0.274 182 E C -0.655 175.951 176.600 0.011 0.000 1.022 182 E CA -0.724 55.675 56.400 -0.002 0.000 0.853 182 E CB 0.848 30.550 29.700 0.003 0.000 1.086 182 E HN 0.437 nan 8.360 nan 0.000 0.397 183 D N 0.935 121.339 120.400 0.008 0.000 2.424 183 D HA 0.150 4.790 4.640 -0.000 0.000 0.244 183 D C -0.275 176.035 176.300 0.017 0.000 1.134 183 D CA 0.344 54.353 54.000 0.014 0.000 0.881 183 D CB 0.904 41.710 40.800 0.009 0.000 1.191 183 D HN 0.265 nan 8.370 nan 0.000 0.445 184 T N 1.207 115.775 114.554 0.023 0.000 2.893 184 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 184 T C -0.648 174.065 174.700 0.021 0.000 1.028 184 T CA -0.930 61.183 62.100 0.023 0.000 0.995 184 T CB 1.123 70.009 68.868 0.029 0.000 1.051 184 T HN 0.269 nan 8.240 nan 0.000 0.470 185 R N 3.670 124.180 120.500 0.017 0.000 2.294 185 R HA 0.625 4.965 4.340 -0.000 0.000 0.319 185 R C -1.255 175.055 176.300 0.016 0.000 0.984 185 R CA -0.717 55.392 56.100 0.016 0.000 0.861 185 R CB 0.887 31.194 30.300 0.011 0.000 1.104 185 R HN 0.607 nan 8.270 nan 0.000 0.451 186 L N 5.156 126.389 121.223 0.017 0.000 2.316 186 L HA 0.329 4.669 4.340 -0.000 0.000 0.280 186 L C 1.240 178.118 176.870 0.013 0.000 1.006 186 L CA 0.187 55.037 54.840 0.016 0.000 0.836 186 L CB 1.663 43.733 42.059 0.019 0.000 1.221 186 L HN 0.968 nan 8.230 nan 0.000 0.418 187 G N 2.783 111.590 108.800 0.011 0.000 3.359 187 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.338 187 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.338 187 G C 1.024 175.930 174.900 0.010 0.000 1.486 187 G CA 1.709 46.815 45.100 0.009 0.000 1.570 187 G HN 0.695 nan 8.290 nan 0.000 1.093 188 Q N 0.199 120.005 119.800 0.011 0.000 1.969 188 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 188 Q C 1.341 177.348 176.000 0.013 0.000 0.978 188 Q CA 1.278 57.087 55.803 0.011 0.000 0.830 188 Q CB 0.028 28.772 28.738 0.011 0.000 0.896 188 Q HN 0.732 nan 8.270 nan 0.000 0.431 189 R N 0.316 120.826 120.500 0.016 0.000 2.343 189 R HA 0.356 4.696 4.340 -0.000 0.000 0.320 189 R C 0.324 176.635 176.300 0.019 0.000 0.956 189 R CA -0.202 55.908 56.100 0.018 0.000 0.836 189 R CB 1.020 31.333 30.300 0.022 0.000 1.151 189 R HN -0.145 nan 8.270 nan 0.000 0.450 190 T N 0.198 114.761 114.554 0.016 0.000 2.915 190 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 190 T C 0.114 174.826 174.700 0.019 0.000 1.071 190 T CA 1.239 63.349 62.100 0.016 0.000 1.132 190 T CB -0.459 68.416 68.868 0.012 0.000 0.878 190 T HN 0.793 nan 8.240 nan 0.000 0.479 191 D N 1.673 122.086 120.400 0.021 0.000 2.398 191 D HA 0.410 5.050 4.640 -0.000 0.000 0.250 191 D C -0.455 175.867 176.300 0.037 0.000 1.287 191 D CA -0.015 54.000 54.000 0.025 0.000 0.992 191 D CB -0.378 40.435 40.800 0.023 0.000 1.071 191 D HN 0.271 nan 8.370 nan 0.000 0.514 192 L N 1.303 122.550 121.223 0.039 0.000 2.415 192 L HA 0.455 4.795 4.340 -0.000 0.000 0.256 192 L C -0.764 176.140 176.870 0.057 0.000 1.010 192 L CA -1.197 53.676 54.840 0.055 0.000 0.826 192 L CB 2.327 44.416 42.059 0.049 0.000 1.405 192 L HN 0.117 nan 8.230 nan 0.000 0.410 193 D N 1.097 121.545 120.400 0.081 0.000 2.185 193 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 193 D C -0.767 175.584 176.300 0.084 0.000 1.027 193 D CA -0.443 53.606 54.000 0.083 0.000 0.861 193 D CB 1.784 42.655 40.800 0.119 0.000 1.202 193 D HN 0.144 nan 8.370 nan 0.000 0.453 194 K N 2.551 122.994 120.400 0.072 0.000 2.579 194 K HA 0.363 4.683 4.320 -0.000 0.000 0.250 194 K C -1.743 174.911 176.600 0.089 0.000 0.952 194 K CA -0.832 55.500 56.287 0.076 0.000 0.857 194 K CB 1.088 33.620 32.500 0.053 0.000 1.123 194 K HN 0.321 nan 8.250 nan 0.000 0.433 195 L N 4.419 125.718 121.223 0.126 0.000 2.265 195 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 195 L C -0.713 176.268 176.870 0.184 0.000 1.033 195 L CA 0.165 55.102 54.840 0.162 0.000 0.814 195 L CB 1.367 43.549 42.059 0.205 0.000 1.203 195 L HN 0.641 nan 8.230 nan 0.000 0.423 196 T N 4.015 118.673 114.554 0.173 0.000 2.833 196 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 196 T C -0.690 174.144 174.700 0.224 0.000 1.015 196 T CA -0.581 61.624 62.100 0.174 0.000 0.963 196 T CB 0.705 69.629 68.868 0.095 0.000 0.955 196 T HN 0.714 nan 8.240 nan 0.000 0.449 197 L N 4.772 126.161 121.223 0.277 0.000 2.305 197 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 197 L C -0.137 176.873 176.870 0.233 0.000 1.013 197 L CA -1.047 53.971 54.840 0.298 0.000 0.819 197 L CB 1.145 43.385 42.059 0.302 0.000 1.227 197 L HN 0.744 nan 8.230 nan 0.000 0.417 198 R N 5.648 126.230 120.500 0.136 0.000 2.265 198 R HA 0.631 4.971 4.340 -0.000 0.000 0.319 198 R C -1.169 174.995 176.300 -0.226 0.000 1.006 198 R CA -0.640 55.415 56.100 -0.075 0.000 0.880 198 R CB 1.140 31.379 30.300 -0.101 0.000 1.077 198 R HN 0.610 nan 8.270 nan 0.000 0.454 199 I N 2.261 122.704 120.570 -0.212 0.000 2.474 199 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 199 I C -0.269 175.671 176.117 -0.295 0.000 1.005 199 I CA -0.807 60.445 61.300 -0.080 0.000 1.113 199 I CB 1.778 39.892 38.000 0.190 0.000 1.289 199 I HN 0.405 nan 8.210 nan 0.000 0.436 200 W N 4.002 125.325 121.300 0.039 0.000 2.520 200 W HA 0.511 5.171 4.660 -0.000 0.000 0.323 200 W C -0.617 175.923 176.519 0.034 0.000 1.062 200 W CA -0.448 56.888 57.345 -0.016 0.000 1.215 200 W CB 2.392 31.781 29.460 -0.119 0.000 1.340 200 W HN 0.348 nan 8.180 nan 0.000 0.516 201 T N -0.059 114.640 114.554 0.241 0.000 2.893 201 T HA 0.044 4.394 4.350 -0.000 0.000 0.293 201 T C 0.808 175.586 174.700 0.130 0.000 1.027 201 T CA -0.651 61.544 62.100 0.158 0.000 0.988 201 T CB 2.114 71.054 68.868 0.120 0.000 1.043 201 T HN 0.448 nan 8.240 nan 0.000 0.461 202 D N 0.735 121.190 120.400 0.092 0.000 2.351 202 D HA 0.030 4.670 4.640 -0.000 0.000 0.216 202 D C 1.518 177.850 176.300 0.053 0.000 0.968 202 D CA 1.280 55.318 54.000 0.063 0.000 0.899 202 D CB -0.249 40.573 40.800 0.036 0.000 0.907 202 D HN 1.006 nan 8.370 nan 0.000 0.514 203 G N -0.267 108.566 108.800 0.056 0.000 2.391 203 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.204 203 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.204 203 G C 1.133 176.050 174.900 0.027 0.000 1.012 203 G CA 0.676 45.803 45.100 0.045 0.000 0.651 203 G HN 0.406 nan 8.290 nan 0.000 0.494 204 S N -0.093 115.614 115.700 0.012 0.000 2.369 204 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 204 S C 1.499 176.099 174.600 -0.001 0.000 1.043 204 S CA 2.972 61.166 58.200 -0.010 0.000 1.074 204 S CB -0.523 62.657 63.200 -0.033 0.000 0.962 204 S HN 1.814 nan 8.310 nan 0.000 0.433 205 V N -2.247 117.675 119.914 0.013 0.000 3.166 205 V HA 0.747 4.867 4.120 -0.000 0.000 0.317 205 V C 0.168 176.289 176.094 0.045 0.000 1.136 205 V CA -0.759 61.553 62.300 0.021 0.000 1.035 205 V CB 1.211 33.042 31.823 0.013 0.000 1.110 205 V HN 0.161 nan 8.190 nan 0.000 0.450 206 T N 0.866 115.451 114.554 0.051 0.000 2.936 206 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 206 T C -1.961 172.805 174.700 0.110 0.000 1.003 206 T CA -1.382 60.766 62.100 0.081 0.000 1.005 206 T CB 1.705 70.622 68.868 0.081 0.000 1.097 206 T HN 0.715 nan 8.240 nan 0.000 0.532 207 P HA -0.031 nan 4.420 nan 0.000 0.215 207 P C 1.495 178.926 177.300 0.219 0.000 1.153 207 P CA 0.480 63.746 63.100 0.276 0.000 0.853 207 P CB 0.106 32.035 31.700 0.380 0.000 0.788 208 L N -0.152 121.215 121.223 0.239 0.000 2.056 208 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 208 L C 2.070 178.892 176.870 -0.080 0.000 1.078 208 L CA 1.972 56.787 54.840 -0.042 0.000 0.749 208 L CB -1.130 40.995 42.059 0.110 0.000 0.901 208 L HN -0.138 nan 8.230 nan 0.000 0.433 209 E N -0.502 119.696 120.200 -0.003 0.000 2.058 209 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 209 E C 2.224 178.801 176.600 -0.038 0.000 0.997 209 E CA 1.510 57.899 56.400 -0.018 0.000 0.801 209 E CB -0.418 29.285 29.700 0.006 0.000 0.746 209 E HN 0.613 nan 8.360 nan 0.000 0.450 210 A N 0.677 123.486 122.820 -0.019 0.000 1.865 210 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 210 A C 2.162 179.706 177.584 -0.067 0.000 1.191 210 A CA 1.332 53.357 52.037 -0.021 0.000 0.623 210 A CB -0.785 18.229 19.000 0.022 0.000 0.826 210 A HN 0.251 nan 8.150 nan 0.000 0.444 211 L N 0.385 121.533 121.223 -0.124 0.000 2.013 211 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 211 L C 1.972 178.727 176.870 -0.191 0.000 1.073 211 L CA 2.482 57.200 54.840 -0.203 0.000 0.753 211 L CB -0.965 40.835 42.059 -0.432 0.000 0.890 211 L HN 0.445 nan 8.230 nan 0.000 0.432 212 N N -1.324 117.269 118.700 -0.179 0.000 2.084 212 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 212 N C 1.839 177.285 175.510 -0.105 0.000 1.030 212 N CA 1.134 54.097 53.050 -0.146 0.000 0.849 212 N CB -0.165 38.254 38.487 -0.114 0.000 1.012 212 N HN 0.298 nan 8.380 nan 0.000 0.423 213 Q N 0.347 120.098 119.800 -0.081 0.000 2.096 213 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 213 Q C 1.970 177.930 176.000 -0.068 0.000 0.982 213 Q CA 1.697 57.463 55.803 -0.061 0.000 0.850 213 Q CB -0.654 28.058 28.738 -0.044 0.000 0.901 213 Q HN 0.436 nan 8.270 nan 0.000 0.422 214 A N -0.070 122.702 122.820 -0.079 0.000 1.851 214 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 214 A C 2.222 179.746 177.584 -0.100 0.000 1.195 214 A CA 2.293 54.278 52.037 -0.087 0.000 0.622 214 A CB -1.383 17.564 19.000 -0.088 0.000 0.831 214 A HN 0.405 nan 8.150 nan 0.000 0.444 215 V N -0.918 118.928 119.914 -0.112 0.000 2.469 215 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 215 V C 2.215 178.256 176.094 -0.089 0.000 1.064 215 V CA 2.938 65.172 62.300 -0.110 0.000 1.066 215 V CB -0.923 30.816 31.823 -0.141 0.000 0.667 215 V HN 0.652 nan 8.190 nan 0.000 0.461 216 E N 1.368 121.520 120.200 -0.081 0.000 2.047 216 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 216 E C 1.787 178.362 176.600 -0.043 0.000 0.987 216 E CA 2.040 58.404 56.400 -0.061 0.000 0.799 216 E CB -0.766 28.901 29.700 -0.055 0.000 0.752 216 E HN 0.533 nan 8.360 nan 0.000 0.449 217 I N 0.400 120.941 120.570 -0.049 0.000 2.264 217 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 217 I C 2.363 178.418 176.117 -0.102 0.000 1.111 217 I CA 0.867 62.143 61.300 -0.039 0.000 1.382 217 I CB -0.459 37.484 38.000 -0.096 0.000 1.060 217 I HN 0.205 nan 8.210 nan 0.000 0.418 218 L N -0.119 121.026 121.223 -0.130 0.000 2.027 218 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 218 L C 2.682 179.542 176.870 -0.017 0.000 1.074 218 L CA 1.625 56.397 54.840 -0.112 0.000 0.745 218 L CB -0.508 41.500 42.059 -0.085 0.000 0.898 218 L HN 0.100 nan 8.230 nan 0.000 0.433 219 R N -0.477 120.007 120.500 -0.026 0.000 2.073 219 R HA -0.221 4.118 4.340 -0.000 0.000 0.234 219 R C 2.263 178.540 176.300 -0.038 0.000 1.134 219 R CA 1.908 57.993 56.100 -0.024 0.000 0.952 219 R CB -0.268 30.005 30.300 -0.044 0.000 0.850 219 R HN 0.468 nan 8.270 nan 0.000 0.433 220 E N -0.809 119.372 120.200 -0.032 0.000 2.153 220 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 220 E C 1.528 178.007 176.600 -0.202 0.000 0.988 220 E CA 1.314 57.640 56.400 -0.124 0.000 0.811 220 E CB 0.054 29.720 29.700 -0.056 0.000 0.746 220 E HN 0.457 nan 8.360 nan 0.000 0.466 221 H N -0.351 118.638 119.070 -0.136 0.000 2.470 221 H HA 0.058 4.614 4.556 -0.000 0.000 0.289 221 H C 1.791 176.970 175.328 -0.249 0.000 1.033 221 H CA 0.734 56.765 56.048 -0.028 0.000 1.331 221 H CB 0.102 29.866 29.762 0.005 0.000 1.414 221 H HN 0.139 nan 8.280 nan 0.000 0.545 222 L N -0.578 120.608 121.223 -0.061 0.000 2.376 222 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 222 L C 1.606 178.447 176.870 -0.047 0.000 1.133 222 L CA 1.058 55.883 54.840 -0.025 0.000 0.816 222 L CB -0.099 42.025 42.059 0.108 0.000 0.933 222 L HN 0.237 nan 8.230 nan 0.000 0.449 223 T N -1.958 112.499 114.554 -0.161 0.000 3.067 223 T HA -0.045 4.304 4.350 -0.000 0.000 0.257 223 T C 1.332 175.934 174.700 -0.163 0.000 1.105 223 T CA 0.269 62.282 62.100 -0.146 0.000 1.104 223 T CB -0.083 68.655 68.868 -0.217 0.000 0.925 223 T HN 0.165 nan 8.240 nan 0.000 0.498 224 Y N 0.359 120.495 120.300 -0.274 0.000 2.680 224 Y HA 0.159 4.709 4.550 -0.000 0.000 0.303 224 Y C 1.000 176.778 175.900 -0.204 0.000 1.166 224 Y CA -0.374 57.556 58.100 -0.284 0.000 1.344 224 Y CB -0.908 37.310 38.460 -0.403 0.000 1.002 224 Y HN 0.354 nan 8.280 nan 0.000 0.537 225 F N -1.170 118.857 119.950 0.127 0.000 2.664 225 F HA 0.010 4.537 4.527 -0.000 0.000 0.301 225 F C 1.976 177.806 175.800 0.050 0.000 1.126 225 F CA -0.022 58.024 58.000 0.077 0.000 1.373 225 F CB -0.112 38.924 39.000 0.060 0.000 1.042 225 F HN 0.015 nan 8.300 nan 0.000 0.535 226 S N -0.236 115.573 115.700 0.182 0.000 2.326 226 S HA -0.071 4.399 4.470 -0.000 0.000 0.211 226 S C 0.712 175.367 174.600 0.091 0.000 1.031 226 S CA 0.401 58.667 58.200 0.110 0.000 0.985 226 S CB -0.515 62.720 63.200 0.059 0.000 0.961 226 S HN 0.240 nan 8.310 nan 0.000 0.436 227 N N 3.878 122.627 118.700 0.080 0.000 2.406 227 N HA 0.391 5.131 4.740 -0.000 0.000 0.251 227 N C -2.665 172.881 175.510 0.061 0.000 1.069 227 N CA -0.748 52.337 53.050 0.059 0.000 0.947 227 N CB 0.709 39.224 38.487 0.046 0.000 1.111 227 N HN 0.356 nan 8.380 nan 0.000 0.497 228 P HA 0.217 nan 4.420 nan 0.000 0.274 228 P C -0.350 176.970 177.300 0.034 0.000 1.256 228 P CA -0.158 62.969 63.100 0.045 0.000 0.795 228 P CB 1.066 32.787 31.700 0.035 0.000 1.038 229 Q N 0.000 119.817 119.800 0.028 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 229 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481