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 2a69_1_A 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N -1.048 120.173 121.223 -0.005 0.000 2.588 2 L HA 0.347 4.687 4.340 0.000 0.000 0.194 2 L C 0.863 177.730 176.870 -0.005 0.000 1.070 2 L CA 0.354 55.192 54.840 -0.004 0.000 0.852 2 L CB 0.081 42.138 42.059 -0.003 0.000 1.199 2 L HN 0.882 nan 8.230 nan 0.000 0.486 3 D N -0.329 120.067 120.400 -0.006 0.000 2.306 3 D HA -0.023 4.617 4.640 0.000 0.000 0.239 3 D C 2.104 178.398 176.300 -0.009 0.000 1.105 3 D CA 1.149 55.145 54.000 -0.007 0.000 0.950 3 D CB 0.266 41.062 40.800 -0.006 0.000 1.036 3 D HN -0.122 nan 8.370 nan 0.000 0.428 4 S N -0.663 115.030 115.700 -0.012 0.000 2.414 4 S HA -0.011 4.459 4.470 0.000 0.000 0.227 4 S C 1.683 176.271 174.600 -0.020 0.000 1.022 4 S CA 0.739 58.928 58.200 -0.017 0.000 0.958 4 S CB 0.058 63.246 63.200 -0.020 0.000 0.797 4 S HN 0.043 nan 8.310 nan 0.000 0.493 5 K N 1.378 121.768 120.400 -0.017 0.000 2.137 5 K HA 0.221 4.541 4.320 0.000 0.000 0.202 5 K C 1.819 178.412 176.600 -0.012 0.000 1.052 5 K CA 0.291 56.568 56.287 -0.017 0.000 0.961 5 K CB -0.527 31.964 32.500 -0.015 0.000 0.741 5 K HN 0.188 nan 8.250 nan 0.000 0.452 6 L N 1.291 122.509 121.223 -0.008 0.000 2.083 6 L HA -0.042 4.298 4.340 0.000 0.000 0.209 6 L C 0.607 177.475 176.870 -0.003 0.000 1.083 6 L CA 1.575 56.413 54.840 -0.004 0.000 0.752 6 L CB -0.238 41.819 42.059 -0.003 0.000 0.899 6 L HN -0.066 nan 8.230 nan 0.000 0.433 7 K N 1.033 121.429 120.400 -0.007 0.000 2.021 7 K HA 0.344 4.664 4.320 0.000 0.000 0.238 7 K C -0.762 175.831 176.600 -0.011 0.000 1.149 7 K CA 0.289 56.571 56.287 -0.008 0.000 1.105 7 K CB -0.455 32.038 32.500 -0.012 0.000 1.246 7 K HN 0.414 nan 8.250 nan 0.000 0.307 8 A N 4.179 126.998 122.820 -0.002 0.000 2.454 8 A HA 0.502 4.822 4.320 0.000 0.000 0.302 8 A C -2.634 174.961 177.584 0.018 0.000 1.079 8 A CA -1.756 50.281 52.037 0.000 0.000 0.731 8 A CB 0.997 19.998 19.000 0.002 0.000 1.299 8 A HN 0.396 nan 8.150 nan 0.000 0.413 9 P HA 0.069 nan 4.420 nan 0.000 0.251 9 P C -0.437 176.921 177.300 0.097 0.000 1.154 9 P CA 0.519 63.657 63.100 0.063 0.000 0.805 9 P CB 0.069 31.817 31.700 0.079 0.000 0.759 10 V N 6.497 126.455 119.914 0.074 0.000 2.390 10 V HA -0.008 4.112 4.120 0.000 0.000 0.260 10 V C 0.509 176.670 176.094 0.113 0.000 1.043 10 V CA 0.012 62.360 62.300 0.080 0.000 1.047 10 V CB -1.104 30.740 31.823 0.035 0.000 1.066 10 V HN 0.382 nan 8.190 nan 0.000 0.481 11 F N 5.908 125.869 119.950 0.019 0.000 2.438 11 F HA 0.420 4.947 4.527 0.000 0.000 0.360 11 F C 0.804 176.624 175.800 0.034 0.000 1.118 11 F CA -0.029 57.994 58.000 0.038 0.000 1.164 11 F CB 0.752 39.777 39.000 0.042 0.000 1.131 11 F HN 0.532 nan 8.300 nan 0.000 0.527 12 T N 4.358 118.730 114.554 -0.303 0.000 2.888 12 T HA 0.800 5.150 4.350 0.000 0.000 0.284 12 T C -1.075 173.421 174.700 -0.340 0.000 1.017 12 T CA -0.622 61.360 62.100 -0.197 0.000 1.022 12 T CB 1.524 70.311 68.868 -0.136 0.000 1.013 12 T HN 0.320 nan 8.240 nan 0.000 0.465 13 V N 3.180 122.969 119.914 -0.209 0.000 2.876 13 V HA 0.700 4.820 4.120 0.000 0.000 0.312 13 V C -0.519 175.398 176.094 -0.296 0.000 1.085 13 V CA -1.203 60.912 62.300 -0.309 0.000 0.945 13 V CB 2.233 33.963 31.823 -0.155 0.000 1.017 13 V HN 0.972 nan 8.190 nan 0.000 0.428 14 R N 1.405 121.649 120.500 -0.428 0.000 2.507 14 R HA 0.625 4.965 4.340 0.000 0.000 0.298 14 R C -0.858 175.174 176.300 -0.447 0.000 1.087 14 R CA -0.335 55.544 56.100 -0.368 0.000 0.917 14 R CB 1.973 32.059 30.300 -0.357 0.000 1.173 14 R HN 0.825 nan 8.270 nan 0.000 0.472 15 T N 0.596 114.956 114.554 -0.322 0.000 2.879 15 T HA 0.236 4.586 4.350 0.000 0.000 0.290 15 T C -1.089 173.507 174.700 -0.173 0.000 0.993 15 T CA -0.699 61.234 62.100 -0.278 0.000 0.975 15 T CB 1.711 70.454 68.868 -0.209 0.000 0.981 15 T HN 0.305 nan 8.240 nan 0.000 0.439 16 Q N 3.226 122.937 119.800 -0.149 0.000 2.333 16 Q HA 0.580 4.920 4.340 0.000 0.000 0.265 16 Q C 0.687 176.682 176.000 -0.008 0.000 0.989 16 Q CA 0.905 56.665 55.803 -0.072 0.000 0.842 16 Q CB 0.948 29.645 28.738 -0.068 0.000 1.262 16 Q HN 1.413 nan 8.270 nan 0.000 0.451 17 G N 4.353 113.153 108.800 0.000 0.000 2.601 17 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 17 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 17 G C 0.158 175.076 174.900 0.031 0.000 1.294 17 G CA 0.209 45.324 45.100 0.024 0.000 0.912 17 G HN 0.738 nan 8.290 nan 0.000 0.574 18 R N 0.054 120.582 120.500 0.047 0.000 2.365 18 R HA 0.274 4.614 4.340 0.000 0.000 0.223 18 R C 1.809 178.156 176.300 0.079 0.000 0.899 18 R CA 0.793 56.926 56.100 0.054 0.000 1.059 18 R CB 0.430 30.755 30.300 0.041 0.000 1.086 18 R HN 0.478 nan 8.270 nan 0.000 0.522 19 E N 0.685 120.944 120.200 0.099 0.000 2.030 19 E HA 0.033 4.383 4.350 0.000 0.000 0.189 19 E C -0.153 176.537 176.600 0.150 0.000 0.974 19 E CA 0.871 57.353 56.400 0.137 0.000 0.807 19 E CB 0.115 29.912 29.700 0.162 0.000 0.771 19 E HN 0.203 nan 8.360 nan 0.000 0.451 20 Y N -0.458 119.822 120.300 -0.034 0.000 2.334 20 Y HA 0.541 5.091 4.550 0.000 0.000 0.328 20 Y C -0.267 175.487 175.900 -0.242 0.000 1.130 20 Y CA -0.755 57.212 58.100 -0.221 0.000 1.163 20 Y CB 1.432 39.787 38.460 -0.176 0.000 1.207 20 Y HN 0.042 nan 8.280 nan 0.000 0.471 21 G N 5.602 114.506 108.800 0.174 0.000 2.618 21 G HA2 0.248 4.208 3.960 0.000 0.000 0.280 21 G HA3 0.248 4.208 3.960 0.000 0.000 0.280 21 G C -1.846 172.800 174.900 -0.424 0.000 1.458 21 G CA -0.674 44.268 45.100 -0.263 0.000 1.224 21 G HN 0.646 nan 8.290 nan 0.000 0.576 22 E N 0.884 120.681 120.200 -0.673 0.000 2.277 22 E HA 0.587 4.937 4.350 0.000 0.000 0.274 22 E C -1.164 175.005 176.600 -0.719 0.000 1.022 22 E CA -0.418 55.715 56.400 -0.445 0.000 0.853 22 E CB 1.908 31.380 29.700 -0.379 0.000 1.086 22 E HN 0.371 nan 8.360 nan 0.000 0.397 23 F N 0.897 120.744 119.950 -0.172 0.000 2.671 23 F HA 0.260 4.787 4.527 0.000 0.000 0.332 23 F C -0.450 175.165 175.800 -0.309 0.000 1.189 23 F CA -0.938 56.883 58.000 -0.299 0.000 0.988 23 F CB 1.272 40.132 39.000 -0.234 0.000 1.258 23 F HN 0.097 nan 8.300 nan 0.000 0.471 24 V N 4.461 124.231 119.914 -0.239 0.000 2.612 24 V HA 0.590 4.710 4.120 0.000 0.000 0.301 24 V C -0.614 175.341 176.094 -0.232 0.000 1.046 24 V CA -0.855 61.346 62.300 -0.166 0.000 0.946 24 V CB 2.236 33.985 31.823 -0.124 0.000 1.003 24 V HN 0.669 nan 8.190 nan 0.000 0.459 25 L N 4.366 125.537 121.223 -0.086 0.000 2.676 25 L HA 0.618 4.958 4.340 0.000 0.000 0.262 25 L C -0.965 175.920 176.870 0.026 0.000 0.965 25 L CA 0.056 54.885 54.840 -0.019 0.000 0.920 25 L CB 1.182 43.278 42.059 0.061 0.000 1.260 25 L HN 0.876 nan 8.230 nan 0.000 0.422 26 E N 5.326 125.539 120.200 0.022 0.000 2.430 26 E HA 0.629 4.979 4.350 0.000 0.000 0.279 26 E C -3.133 173.479 176.600 0.020 0.000 1.003 26 E CA -1.974 54.442 56.400 0.026 0.000 0.801 26 E CB 2.726 32.439 29.700 0.022 0.000 1.313 26 E HN 0.227 nan 8.360 nan 0.000 0.459 27 P HA 0.483 nan 4.420 nan 0.000 0.278 27 P C -0.796 176.505 177.300 0.002 0.000 1.258 27 P CA -0.558 62.550 63.100 0.013 0.000 0.811 27 P CB 0.843 32.547 31.700 0.005 0.000 1.063 28 L N 0.730 121.959 121.223 0.010 0.000 2.371 28 L HA 0.312 4.652 4.340 0.000 0.000 0.262 28 L C 0.957 177.819 176.870 -0.014 0.000 1.006 28 L CA -0.936 53.892 54.840 -0.020 0.000 0.818 28 L CB 2.114 44.214 42.059 0.069 0.000 1.354 28 L HN 0.342 nan 8.230 nan 0.000 0.415 29 E N 1.036 121.139 120.200 -0.161 0.000 4.410 29 E HA -0.053 4.297 4.350 0.000 0.000 0.581 29 E C -0.106 176.663 176.600 0.282 0.000 0.467 29 E CA 0.211 56.591 56.400 -0.035 0.000 3.898 29 E CB 0.133 29.658 29.700 -0.291 0.000 2.325 29 E HN 0.266 nan 8.360 nan 0.000 0.307 30 R N -0.395 120.402 120.500 0.495 0.000 2.229 30 R HA 0.339 4.679 4.340 0.000 0.000 0.332 30 R C -0.063 176.374 176.300 0.227 0.000 0.989 30 R CA 0.518 56.813 56.100 0.324 0.000 0.842 30 R CB 0.392 30.807 30.300 0.192 0.000 1.119 30 R HN 0.557 nan 8.270 nan 0.000 0.456 31 G N 3.923 112.805 108.800 0.136 0.000 2.314 31 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 31 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 31 G C -0.099 174.712 174.900 -0.148 0.000 1.059 31 G CA 0.609 45.701 45.100 -0.014 0.000 0.982 31 G HN 0.609 nan 8.290 nan 0.000 0.505 32 F N -0.395 119.585 119.950 0.049 0.000 2.602 32 F HA 0.270 4.797 4.527 0.000 0.000 0.284 32 F C 2.638 178.468 175.800 0.051 0.000 1.111 32 F CA 0.886 58.911 58.000 0.042 0.000 1.405 32 F CB -0.315 38.703 39.000 0.031 0.000 1.121 32 F HN 0.249 nan 8.300 nan 0.000 0.603 33 G N 0.208 109.160 108.800 0.252 0.000 2.469 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 33 G C 1.812 176.832 174.900 0.201 0.000 1.136 33 G CA 1.447 46.667 45.100 0.201 0.000 0.759 33 G HN 0.230 nan 8.290 nan 0.000 0.562 34 V N 0.938 120.990 119.914 0.231 0.000 2.307 34 V HA -0.162 3.958 4.120 0.000 0.000 0.245 34 V C 3.185 179.338 176.094 0.099 0.000 1.045 34 V CA 2.380 64.858 62.300 0.297 0.000 1.024 34 V CB -0.798 31.143 31.823 0.196 0.000 0.651 34 V HN 0.434 nan 8.190 nan 0.000 0.449 35 T N 0.174 114.745 114.554 0.028 0.000 2.803 35 T HA -0.146 4.204 4.350 0.000 0.000 0.269 35 T C 1.728 176.418 174.700 -0.017 0.000 1.052 35 T CA 1.477 63.562 62.100 -0.024 0.000 1.136 35 T CB -0.146 68.673 68.868 -0.083 0.000 0.864 35 T HN 0.293 nan 8.240 nan 0.000 0.467 36 L N -0.088 121.124 121.223 -0.018 0.000 2.262 36 L HA 0.238 4.578 4.340 0.000 0.000 0.197 36 L C 3.078 179.795 176.870 -0.254 0.000 1.073 36 L CA 0.849 55.648 54.840 -0.069 0.000 0.800 36 L CB -1.056 41.005 42.059 0.003 0.000 0.987 36 L HN 0.313 nan 8.230 nan 0.000 0.470 37 G N 0.293 108.813 108.800 -0.466 0.000 2.476 37 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 37 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 37 G C 1.299 175.402 174.900 -1.328 0.000 1.164 37 G CA 1.270 45.672 45.100 -1.162 0.000 0.768 37 G HN 0.391 nan 8.290 nan 0.000 0.560 38 N N 0.864 118.970 118.700 -0.989 0.000 2.043 38 N HA -0.092 4.648 4.740 0.000 0.000 0.193 38 N C -0.251 175.170 175.510 -0.148 0.000 1.037 38 N CA 1.404 54.283 53.050 -0.286 0.000 0.851 38 N CB -0.302 38.231 38.487 0.077 0.000 1.027 38 N HN 0.187 nan 8.380 nan 0.000 0.422 39 P HA -0.123 nan 4.420 nan 0.000 0.214 39 P C 1.552 178.813 177.300 -0.066 0.000 1.163 39 P CA 1.041 64.106 63.100 -0.059 0.000 0.883 39 P CB -0.109 31.568 31.700 -0.039 0.000 0.788 40 L N -0.867 120.287 121.223 -0.116 0.000 2.043 40 L HA -0.238 4.102 4.340 0.000 0.000 0.212 40 L C 2.791 179.619 176.870 -0.071 0.000 1.075 40 L CA 1.820 56.599 54.840 -0.101 0.000 0.752 40 L CB -0.898 41.072 42.059 -0.148 0.000 0.891 40 L HN -0.000 nan 8.230 nan 0.000 0.432 41 R N 0.709 121.156 120.500 -0.089 0.000 2.073 41 R HA -0.167 4.173 4.340 0.000 0.000 0.234 41 R C 2.485 178.809 176.300 0.041 0.000 1.134 41 R CA 1.491 57.598 56.100 0.012 0.000 0.952 41 R CB -0.127 30.224 30.300 0.084 0.000 0.850 41 R HN 0.288 nan 8.270 nan 0.000 0.433 42 R N -0.003 120.514 120.500 0.029 0.000 2.127 42 R HA -0.104 4.236 4.340 0.000 0.000 0.238 42 R C 2.205 178.527 176.300 0.038 0.000 1.134 42 R CA 1.168 57.292 56.100 0.040 0.000 0.975 42 R CB -0.153 30.165 30.300 0.032 0.000 0.865 42 R HN 0.294 nan 8.270 nan 0.000 0.447 43 I N 0.612 121.197 120.570 0.026 0.000 2.235 43 I HA -0.178 3.992 4.170 0.000 0.000 0.241 43 I C 2.295 178.435 176.117 0.038 0.000 1.085 43 I CA 1.021 62.342 61.300 0.035 0.000 1.378 43 I CB -0.951 37.064 38.000 0.025 0.000 1.076 43 I HN 0.147 nan 8.210 nan 0.000 0.415 44 L N 0.001 121.240 121.223 0.026 0.000 2.270 44 L HA -0.243 4.097 4.340 0.000 0.000 0.217 44 L C 2.354 179.261 176.870 0.062 0.000 1.107 44 L CA 1.358 56.220 54.840 0.036 0.000 0.772 44 L CB -0.239 41.839 42.059 0.032 0.000 0.902 44 L HN 0.217 nan 8.230 nan 0.000 0.439 45 L N -2.505 118.759 121.223 0.068 0.000 2.362 45 L HA -0.011 4.329 4.340 0.000 0.000 0.204 45 L C 2.540 179.458 176.870 0.080 0.000 1.060 45 L CA 0.925 55.812 54.840 0.079 0.000 0.827 45 L CB -0.128 41.978 42.059 0.079 0.000 1.027 45 L HN 0.243 nan 8.230 nan 0.000 0.474 46 S N -1.593 114.150 115.700 0.072 0.000 2.404 46 S HA -0.045 4.425 4.470 0.000 0.000 0.223 46 S C 1.962 176.610 174.600 0.080 0.000 1.040 46 S CA 0.822 59.067 58.200 0.076 0.000 0.957 46 S CB -0.246 62.993 63.200 0.064 0.000 0.826 46 S HN 0.289 nan 8.310 nan 0.000 0.491 47 S N 2.116 117.859 115.700 0.072 0.000 2.362 47 S HA 0.295 4.765 4.470 0.000 0.000 0.221 47 S C 0.963 175.598 174.600 0.058 0.000 1.032 47 S CA 0.136 58.379 58.200 0.071 0.000 0.973 47 S CB -0.669 62.575 63.200 0.073 0.000 0.849 47 S HN 0.476 nan 8.310 nan 0.000 0.465 48 I N 4.749 125.350 120.570 0.051 0.000 2.710 48 I HA 0.086 4.256 4.170 0.000 0.000 0.286 48 I C -2.107 174.037 176.117 0.044 0.000 1.181 48 I CA -1.439 59.885 61.300 0.039 0.000 1.430 48 I CB 0.373 38.396 38.000 0.038 0.000 1.367 48 I HN 0.132 nan 8.210 nan 0.000 0.577 49 P HA 0.394 nan 4.420 nan 0.000 0.284 49 P C -0.369 176.920 177.300 -0.020 0.000 1.258 49 P CA -0.088 62.998 63.100 -0.023 0.000 0.824 49 P CB 2.335 34.003 31.700 -0.053 0.000 1.038 50 G N 0.602 109.375 108.800 -0.046 0.000 2.726 50 G HA2 0.613 4.573 3.960 0.000 0.000 0.198 50 G HA3 0.613 4.573 3.960 0.000 0.000 0.198 50 G C -1.184 173.700 174.900 -0.026 0.000 1.195 50 G CA -0.233 44.853 45.100 -0.024 0.000 0.951 50 G HN 0.728 nan 8.290 nan 0.000 0.532 51 T N -2.778 111.814 114.554 0.063 0.000 2.903 51 T HA 0.897 5.247 4.350 0.000 0.000 0.299 51 T C -0.650 174.166 174.700 0.193 0.000 1.093 51 T CA 0.181 62.334 62.100 0.089 0.000 1.002 51 T CB 1.852 70.590 68.868 -0.216 0.000 1.127 51 T HN 2.301 nan 8.240 nan 0.000 0.488 52 A N 1.428 124.374 122.820 0.209 0.000 2.590 52 A HA 0.604 4.924 4.320 0.000 0.000 0.296 52 A C -0.725 176.862 177.584 0.006 0.000 1.050 52 A CA -0.882 51.163 52.037 0.013 0.000 0.697 52 A CB 1.077 19.944 19.000 -0.222 0.000 1.277 52 A HN 1.200 nan 8.150 nan 0.000 0.411 53 V N 2.356 122.250 119.914 -0.033 0.000 2.434 53 V HA 0.136 4.256 4.120 0.000 0.000 0.281 53 V C 1.175 177.252 176.094 -0.029 0.000 1.005 53 V CA 1.406 63.702 62.300 -0.007 0.000 1.089 53 V CB 0.194 32.018 31.823 0.001 0.000 0.978 53 V HN 0.966 nan 8.190 nan 0.000 0.474 54 T N 2.413 116.958 114.554 -0.014 0.000 3.022 54 T HA 0.149 4.499 4.350 0.000 0.000 0.250 54 T C 0.604 175.278 174.700 -0.043 0.000 1.060 54 T CA 0.773 62.820 62.100 -0.088 0.000 1.013 54 T CB 0.278 69.054 68.868 -0.154 0.000 0.982 54 T HN 0.652 nan 8.240 nan 0.000 0.508 55 S N 0.158 115.870 115.700 0.020 0.000 2.552 55 S HA 0.621 5.091 4.470 0.000 0.000 0.272 55 S C -2.021 172.626 174.600 0.078 0.000 1.150 55 S CA -0.606 57.630 58.200 0.060 0.000 0.849 55 S CB 1.439 64.667 63.200 0.047 0.000 1.113 55 S HN -0.044 nan 8.310 nan 0.000 0.458 56 V N 3.224 123.191 119.914 0.087 0.000 2.971 56 V HA 0.593 4.713 4.120 0.000 0.000 0.309 56 V C -1.685 174.490 176.094 0.135 0.000 1.130 56 V CA -0.682 61.678 62.300 0.101 0.000 0.964 56 V CB 1.970 33.830 31.823 0.062 0.000 1.029 56 V HN 0.897 nan 8.190 nan 0.000 0.427 57 Y N 4.494 124.797 120.300 0.005 0.000 2.373 57 Y HA 0.614 5.164 4.550 0.000 0.000 0.327 57 Y C -0.634 175.254 175.900 -0.020 0.000 1.036 57 Y CA -0.813 57.282 58.100 -0.008 0.000 1.265 57 Y CB 0.851 39.310 38.460 -0.003 0.000 1.108 57 Y HN 0.482 nan 8.280 nan 0.000 0.471 58 I N 4.913 125.303 120.570 -0.301 0.000 2.519 58 I HA 0.115 4.285 4.170 0.000 0.000 0.287 58 I C 1.288 177.088 176.117 -0.529 0.000 1.047 58 I CA 0.122 61.267 61.300 -0.258 0.000 1.381 58 I CB 1.400 39.277 38.000 -0.206 0.000 1.417 58 I HN 0.757 nan 8.210 nan 0.000 0.540 59 E N 2.457 122.525 120.200 -0.220 0.000 2.046 59 E HA -0.171 4.179 4.350 0.000 0.000 0.190 59 E C 0.601 177.081 176.600 -0.200 0.000 0.982 59 E CA 1.145 57.461 56.400 -0.139 0.000 0.800 59 E CB 0.293 30.059 29.700 0.110 0.000 0.756 59 E HN 0.564 nan 8.360 nan 0.000 0.449 60 D N 0.327 120.637 120.400 -0.150 0.000 2.333 60 D HA 0.007 4.647 4.640 0.000 0.000 0.208 60 D C 0.245 176.444 176.300 -0.167 0.000 0.984 60 D CA 0.183 54.111 54.000 -0.120 0.000 0.873 60 D CB 0.535 41.290 40.800 -0.075 0.000 0.935 60 D HN -0.092 nan 8.370 nan 0.000 0.521 61 V N 1.632 121.402 119.914 -0.239 0.000 2.583 61 V HA 0.045 4.165 4.120 0.000 0.000 0.287 61 V C 1.287 177.213 176.094 -0.280 0.000 1.051 61 V CA -0.043 62.101 62.300 -0.260 0.000 1.010 61 V CB 1.693 33.359 31.823 -0.262 0.000 0.988 61 V HN -0.087 nan 8.190 nan 0.000 0.478 62 L N 3.676 124.763 121.223 -0.228 0.000 2.433 62 L HA 0.253 4.593 4.340 0.000 0.000 0.200 62 L C 0.984 177.814 176.870 -0.065 0.000 1.059 62 L CA 0.661 55.434 54.840 -0.112 0.000 0.835 62 L CB -0.437 41.630 42.059 0.013 0.000 1.076 62 L HN 0.828 nan 8.230 nan 0.000 0.481 63 H N -1.379 117.633 119.070 -0.096 0.000 2.676 63 H HA 0.325 4.881 4.556 0.000 0.000 0.352 63 H C 0.104 175.299 175.328 -0.221 0.000 1.193 63 H CA -0.636 55.329 56.048 -0.139 0.000 1.243 63 H CB 1.424 31.140 29.762 -0.077 0.000 1.751 63 H HN 0.057 nan 8.280 nan 0.000 0.567 64 E N 0.814 120.830 120.200 -0.307 0.000 2.274 64 E HA -0.057 4.293 4.350 0.000 0.000 0.194 64 E C 0.152 176.524 176.600 -0.381 0.000 0.996 64 E CA 0.420 56.544 56.400 -0.461 0.000 0.840 64 E CB 0.012 29.304 29.700 -0.681 0.000 0.772 64 E HN 0.560 nan 8.360 nan 0.000 0.491 65 F N 0.943 121.004 119.950 0.186 0.000 2.701 65 F HA 0.158 4.685 4.527 0.000 0.000 0.295 65 F C 0.524 176.388 175.800 0.107 0.000 1.165 65 F CA -0.839 57.266 58.000 0.176 0.000 1.399 65 F CB 0.459 39.585 39.000 0.210 0.000 0.996 65 F HN -0.162 nan 8.300 nan 0.000 0.513 66 S N -0.800 114.875 115.700 -0.043 0.000 2.713 66 S HA 0.477 4.947 4.470 0.000 0.000 0.283 66 S C 0.032 174.603 174.600 -0.049 0.000 1.161 66 S CA -0.739 57.374 58.200 -0.145 0.000 0.999 66 S CB 1.915 64.848 63.200 -0.444 0.000 1.039 66 S HN 0.131 nan 8.310 nan 0.000 0.548 67 T N 0.696 115.227 114.554 -0.038 0.000 2.848 67 T HA 0.600 4.950 4.350 0.000 0.000 0.285 67 T C -0.944 173.734 174.700 -0.036 0.000 0.995 67 T CA -0.728 61.361 62.100 -0.019 0.000 0.970 67 T CB 0.028 68.901 68.868 0.009 0.000 0.976 67 T HN 0.477 nan 8.240 nan 0.000 0.441 68 I N 6.607 127.156 120.570 -0.035 0.000 2.331 68 I HA 0.356 4.526 4.170 0.000 0.000 0.292 68 I C -2.086 174.018 176.117 -0.021 0.000 0.998 68 I CA -2.579 58.699 61.300 -0.038 0.000 1.267 68 I CB 1.644 39.617 38.000 -0.044 0.000 1.386 68 I HN 0.453 nan 8.210 nan 0.000 0.476 69 P HA 0.054 nan 4.420 nan 0.000 0.268 69 P C 0.928 178.223 177.300 -0.009 0.000 1.208 69 P CA 0.461 63.554 63.100 -0.011 0.000 0.777 69 P CB 0.598 32.292 31.700 -0.011 0.000 0.875 70 G N 0.414 109.212 108.800 -0.003 0.000 2.196 70 G HA2 -0.236 3.724 3.960 0.000 0.000 0.268 70 G HA3 -0.236 3.724 3.960 0.000 0.000 0.268 70 G C -0.014 174.888 174.900 0.002 0.000 0.975 70 G CA 0.284 45.383 45.100 -0.001 0.000 0.648 70 G HN 0.531 nan 8.290 nan 0.000 0.538 71 V N 1.672 121.587 119.914 0.002 0.000 2.313 71 V HA 0.378 4.498 4.120 0.000 0.000 0.278 71 V C 1.488 177.592 176.094 0.016 0.000 1.017 71 V CA 0.042 62.348 62.300 0.009 0.000 0.823 71 V CB 1.403 33.226 31.823 0.000 0.000 1.010 71 V HN 0.348 nan 8.190 nan 0.000 0.443 72 K N 3.280 123.695 120.400 0.026 0.000 2.020 72 K HA -0.143 4.177 4.320 0.000 0.000 0.212 72 K C 0.855 177.467 176.600 0.021 0.000 1.050 72 K CA 1.430 57.731 56.287 0.023 0.000 0.929 72 K CB 0.273 32.790 32.500 0.028 0.000 0.714 72 K HN 0.777 nan 8.250 nan 0.000 0.443 73 E N 2.220 122.438 120.200 0.030 0.000 2.404 73 E HA 0.020 4.370 4.350 0.000 0.000 0.261 73 E C -0.393 176.220 176.600 0.022 0.000 1.074 73 E CA -0.021 56.395 56.400 0.027 0.000 0.917 73 E CB 0.352 30.077 29.700 0.042 0.000 0.965 73 E HN 0.329 nan 8.360 nan 0.000 0.433 74 D N -0.339 120.076 120.400 0.024 0.000 2.277 74 D HA 0.168 4.808 4.640 0.000 0.000 0.250 74 D C 1.042 177.354 176.300 0.020 0.000 1.032 74 D CA -0.815 53.200 54.000 0.025 0.000 0.947 74 D CB 0.906 41.733 40.800 0.044 0.000 1.159 74 D HN 0.066 nan 8.370 nan 0.000 0.460 75 V N 0.993 120.907 119.914 0.001 0.000 2.278 75 V HA -0.284 3.837 4.120 0.000 0.000 0.251 75 V C 2.163 178.256 176.094 -0.001 0.000 1.062 75 V CA 1.699 63.985 62.300 -0.024 0.000 1.038 75 V CB -0.511 31.267 31.823 -0.075 0.000 0.646 75 V HN 0.581 nan 8.190 nan 0.000 0.447 76 V N -0.694 119.243 119.914 0.037 0.000 2.515 76 V HA -0.243 3.877 4.120 0.000 0.000 0.250 76 V C 2.307 178.433 176.094 0.053 0.000 1.058 76 V CA 1.949 64.285 62.300 0.062 0.000 1.064 76 V CB -0.660 31.255 31.823 0.153 0.000 0.675 76 V HN 0.599 nan 8.190 nan 0.000 0.461 77 E N -0.071 120.157 120.200 0.047 0.000 2.107 77 E HA -0.107 4.243 4.350 0.000 0.000 0.191 77 E C 2.134 178.758 176.600 0.040 0.000 0.982 77 E CA 1.066 57.489 56.400 0.039 0.000 0.809 77 E CB -0.097 29.622 29.700 0.032 0.000 0.756 77 E HN 0.593 nan 8.360 nan 0.000 0.459 78 I N 0.914 121.508 120.570 0.039 0.000 2.163 78 I HA -0.233 3.937 4.170 0.000 0.000 0.240 78 I C 2.314 178.459 176.117 0.047 0.000 1.081 78 I CA 0.776 62.105 61.300 0.049 0.000 1.353 78 I CB -0.413 37.610 38.000 0.038 0.000 1.054 78 I HN 0.165 nan 8.210 nan 0.000 0.407 79 I N -0.590 119.998 120.570 0.029 0.000 2.502 79 I HA -0.247 3.923 4.170 0.000 0.000 0.258 79 I C 2.255 178.387 176.117 0.026 0.000 1.172 79 I CA 1.691 63.005 61.300 0.024 0.000 1.430 79 I CB -0.816 37.185 38.000 0.001 0.000 1.086 79 I HN 0.180 nan 8.210 nan 0.000 0.440 80 L N 0.575 121.817 121.223 0.031 0.000 2.044 80 L HA -0.129 4.211 4.340 0.000 0.000 0.205 80 L C 2.251 179.141 176.870 0.032 0.000 1.075 80 L CA 1.489 56.346 54.840 0.029 0.000 0.747 80 L CB -0.359 41.720 42.059 0.034 0.000 0.903 80 L HN 0.263 nan 8.230 nan 0.000 0.435 81 N N -0.345 118.382 118.700 0.046 0.000 2.223 81 N HA -0.191 4.549 4.740 0.000 0.000 0.185 81 N C 1.759 177.303 175.510 0.057 0.000 1.016 81 N CA 1.058 54.143 53.050 0.058 0.000 0.863 81 N CB -0.142 38.397 38.487 0.087 0.000 0.983 81 N HN 0.263 nan 8.380 nan 0.000 0.429 82 L N 0.538 121.796 121.223 0.058 0.000 2.141 82 L HA -0.107 4.233 4.340 0.000 0.000 0.209 82 L C 1.731 178.610 176.870 0.014 0.000 1.094 82 L CA 1.041 55.914 54.840 0.054 0.000 0.763 82 L CB -0.152 41.950 42.059 0.072 0.000 0.908 82 L HN 0.177 nan 8.230 nan 0.000 0.437 83 K N 0.012 120.414 120.400 0.003 0.000 2.280 83 K HA -0.172 4.148 4.320 0.000 0.000 0.202 83 K C 1.694 178.283 176.600 -0.019 0.000 1.047 83 K CA 1.109 57.381 56.287 -0.025 0.000 0.942 83 K CB -0.054 32.429 32.500 -0.029 0.000 0.739 83 K HN 0.439 nan 8.250 nan 0.000 0.457 84 E N 0.834 121.034 120.200 0.001 0.000 2.285 84 E HA -0.085 4.265 4.350 0.000 0.000 0.194 84 E C 0.213 176.810 176.600 -0.005 0.000 0.997 84 E CA -0.051 56.352 56.400 0.005 0.000 0.845 84 E CB 0.024 29.737 29.700 0.021 0.000 0.782 84 E HN 0.072 nan 8.360 nan 0.000 0.491 85 L N 1.792 123.005 121.223 -0.017 0.000 2.462 85 L HA 0.090 4.430 4.340 0.000 0.000 0.272 85 L C -0.465 176.368 176.870 -0.063 0.000 1.166 85 L CA 0.055 54.865 54.840 -0.050 0.000 0.880 85 L CB 1.232 43.239 42.059 -0.086 0.000 1.142 85 L HN -0.168 nan 8.230 nan 0.000 0.473 86 V N 7.673 127.547 119.914 -0.066 0.000 2.334 86 V HA 0.643 4.763 4.120 0.000 0.000 0.281 86 V C -0.380 175.656 176.094 -0.098 0.000 1.016 86 V CA -0.090 62.169 62.300 -0.067 0.000 0.832 86 V CB 1.534 33.335 31.823 -0.037 0.000 0.999 86 V HN 0.838 nan 8.190 nan 0.000 0.439 87 V N 4.636 124.473 119.914 -0.129 0.000 3.093 87 V HA 0.800 4.920 4.120 0.000 0.000 0.320 87 V C -0.365 175.600 176.094 -0.215 0.000 1.093 87 V CA -1.006 61.202 62.300 -0.154 0.000 1.016 87 V CB 1.851 33.586 31.823 -0.148 0.000 1.096 87 V HN 1.086 nan 8.190 nan 0.000 0.452 88 R N 2.444 122.825 120.500 -0.199 0.000 2.569 88 R HA 0.481 4.821 4.340 0.000 0.000 0.293 88 R C -1.666 174.561 176.300 -0.122 0.000 1.186 88 R CA -0.513 55.447 56.100 -0.235 0.000 0.956 88 R CB 1.246 31.480 30.300 -0.110 0.000 1.196 88 R HN 0.826 nan 8.270 nan 0.000 0.444 89 F N 2.416 122.361 119.950 -0.008 0.000 2.403 89 F HA 0.441 4.968 4.527 0.000 0.000 0.326 89 F C 0.659 176.455 175.800 -0.007 0.000 1.081 89 F CA -1.214 56.781 58.000 -0.009 0.000 1.041 89 F CB 0.835 39.827 39.000 -0.012 0.000 1.234 89 F HN 0.257 nan 8.300 nan 0.000 0.503 90 L N 0.193 121.566 121.223 0.250 0.000 2.477 90 L HA 0.256 4.596 4.340 0.000 0.000 0.220 90 L C -0.092 176.850 176.870 0.119 0.000 1.106 90 L CA 0.521 55.444 54.840 0.140 0.000 0.851 90 L CB -0.335 41.773 42.059 0.082 0.000 0.994 90 L HN 0.705 nan 8.230 nan 0.000 0.462 91 N N -2.204 116.563 118.700 0.112 0.000 2.484 91 N HA 0.271 5.011 4.740 0.000 0.000 0.269 91 N C -2.191 173.314 175.510 -0.008 0.000 1.237 91 N CA -1.300 51.778 53.050 0.048 0.000 0.838 91 N CB 1.981 40.476 38.487 0.012 0.000 1.593 91 N HN -0.420 nan 8.380 nan 0.000 0.485 92 P HA -0.230 nan 4.420 nan 0.000 0.220 92 P C 1.121 178.350 177.300 -0.117 0.000 1.155 92 P CA 1.378 64.448 63.100 -0.049 0.000 0.880 92 P CB 0.189 31.872 31.700 -0.029 0.000 0.790 93 S N -1.743 113.895 115.700 -0.105 0.000 2.441 93 S HA -0.163 4.307 4.470 0.000 0.000 0.242 93 S C 0.749 175.229 174.600 -0.200 0.000 1.018 93 S CA 0.805 58.933 58.200 -0.120 0.000 0.988 93 S CB -0.642 62.507 63.200 -0.086 0.000 0.778 93 S HN -0.059 nan 8.310 nan 0.000 0.498 94 L N 1.923 122.949 121.223 -0.328 0.000 2.287 94 L HA 0.409 4.749 4.340 0.000 0.000 0.280 94 L C 0.812 177.189 176.870 -0.821 0.000 1.055 94 L CA 0.146 54.636 54.840 -0.582 0.000 0.863 94 L CB 1.328 42.935 42.059 -0.754 0.000 1.245 94 L HN 0.170 nan 8.230 nan 0.000 0.432 95 Q N 0.380 119.904 119.800 -0.460 0.000 2.287 95 Q HA 0.132 4.472 4.340 0.000 0.000 0.201 95 Q C 0.446 176.314 176.000 -0.219 0.000 0.946 95 Q CA 0.595 56.217 55.803 -0.302 0.000 0.868 95 Q CB 0.537 29.182 28.738 -0.155 0.000 0.967 95 Q HN 0.538 nan 8.270 nan 0.000 0.516 96 T N 0.481 114.926 114.554 -0.180 0.000 2.930 96 T HA 0.490 4.840 4.350 0.000 0.000 0.313 96 T C -1.193 173.466 174.700 -0.068 0.000 1.019 96 T CA -0.612 61.446 62.100 -0.069 0.000 1.004 96 T CB 0.757 69.603 68.868 -0.036 0.000 0.987 96 T HN -0.111 nan 8.240 nan 0.000 0.456 97 V N 5.277 125.184 119.914 -0.012 0.000 2.394 97 V HA 0.476 4.596 4.120 0.000 0.000 0.282 97 V C 0.632 176.762 176.094 0.059 0.000 1.031 97 V CA -0.689 61.619 62.300 0.014 0.000 0.881 97 V CB 1.696 33.560 31.823 0.068 0.000 0.982 97 V HN 0.962 nan 8.190 nan 0.000 0.451 98 T N 6.693 121.275 114.554 0.046 0.000 2.738 98 T HA 0.522 4.872 4.350 0.000 0.000 0.298 98 T C -0.296 174.466 174.700 0.102 0.000 0.962 98 T CA -0.290 61.850 62.100 0.068 0.000 0.972 98 T CB 0.516 69.407 68.868 0.039 0.000 0.928 98 T HN 0.218 nan 8.240 nan 0.000 0.474 99 L N 4.180 125.499 121.223 0.159 0.000 2.326 99 L HA 0.510 4.850 4.340 0.000 0.000 0.278 99 L C -0.293 176.755 176.870 0.298 0.000 1.092 99 L CA -0.257 54.737 54.840 0.257 0.000 0.810 99 L CB 0.692 42.929 42.059 0.296 0.000 1.153 99 L HN 0.455 nan 8.230 nan 0.000 0.439 100 L N 4.209 125.567 121.223 0.226 0.000 2.346 100 L HA 0.684 5.024 4.340 0.000 0.000 0.274 100 L C -0.752 176.075 176.870 -0.071 0.000 1.007 100 L CA -0.136 54.746 54.840 0.071 0.000 0.818 100 L CB 1.785 43.867 42.059 0.038 0.000 1.284 100 L HN 0.414 nan 8.230 nan 0.000 0.424 101 L N 2.935 124.014 121.223 -0.240 0.000 2.565 101 L HA 0.514 4.854 4.340 0.000 0.000 0.261 101 L C -1.414 175.314 176.870 -0.237 0.000 0.932 101 L CA -0.564 54.053 54.840 -0.371 0.000 0.878 101 L CB 1.983 43.482 42.059 -0.933 0.000 1.333 101 L HN 0.631 nan 8.230 nan 0.000 0.409 102 K N 3.755 124.058 120.400 -0.161 0.000 2.565 102 K HA 0.823 5.143 4.320 0.000 0.000 0.249 102 K C -1.768 174.777 176.600 -0.090 0.000 0.958 102 K CA -0.312 55.912 56.287 -0.104 0.000 0.806 102 K CB 2.140 34.604 32.500 -0.061 0.000 1.194 102 K HN 0.656 nan 8.250 nan 0.000 0.434 103 A N 3.566 126.336 122.820 -0.084 0.000 2.475 103 A HA 0.603 4.923 4.320 0.000 0.000 0.301 103 A C -1.327 176.228 177.584 -0.048 0.000 1.059 103 A CA -0.673 51.325 52.037 -0.065 0.000 0.710 103 A CB 1.709 20.663 19.000 -0.076 0.000 1.288 103 A HN 0.739 nan 8.150 nan 0.000 0.408 104 E N 0.162 120.341 120.200 -0.035 0.000 2.359 104 E HA 0.609 4.959 4.350 0.000 0.000 0.266 104 E C 0.463 177.050 176.600 -0.021 0.000 0.920 104 E CA 0.211 56.595 56.400 -0.026 0.000 0.788 104 E CB 2.207 31.894 29.700 -0.021 0.000 1.279 104 E HN 1.798 nan 8.360 nan 0.000 0.438 105 G N 1.811 110.601 108.800 -0.016 0.000 2.641 105 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 105 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 105 G C -2.145 172.749 174.900 -0.010 0.000 1.315 105 G CA -0.542 44.551 45.100 -0.011 0.000 0.907 105 G HN 0.473 nan 8.290 nan 0.000 0.572 106 P HA 0.093 nan 4.420 nan 0.000 0.314 106 P C 0.179 177.476 177.300 -0.005 0.000 1.521 106 P CA 1.368 64.467 63.100 -0.002 0.000 0.754 106 P CB -0.720 30.980 31.700 -0.000 0.000 1.692 107 K N -0.943 119.449 120.400 -0.012 0.000 2.267 107 K HA 0.470 4.790 4.320 0.000 0.000 0.246 107 K C -0.547 176.034 176.600 -0.031 0.000 0.954 107 K CA -0.991 55.285 56.287 -0.020 0.000 0.824 107 K CB 2.045 34.530 32.500 -0.025 0.000 1.167 107 K HN -0.033 nan 8.250 nan 0.000 0.431 108 E N 1.499 121.671 120.200 -0.045 0.000 2.259 108 E HA 0.171 4.521 4.350 0.000 0.000 0.281 108 E C -0.683 175.835 176.600 -0.136 0.000 1.027 108 E CA -0.954 55.387 56.400 -0.099 0.000 0.838 108 E CB 1.604 31.239 29.700 -0.107 0.000 1.066 108 E HN 0.254 nan 8.360 nan 0.000 0.401 109 V N 4.188 123.995 119.914 -0.178 0.000 2.334 109 V HA 0.166 4.286 4.120 0.000 0.000 0.267 109 V C 0.218 176.220 176.094 -0.154 0.000 1.040 109 V CA -0.376 61.842 62.300 -0.137 0.000 0.866 109 V CB 0.163 31.922 31.823 -0.107 0.000 1.019 109 V HN 0.573 nan 8.190 nan 0.000 0.468 110 K N 2.647 123.000 120.400 -0.079 0.000 2.210 110 K HA 0.716 5.036 4.320 0.000 0.000 0.236 110 K C 1.300 177.981 176.600 0.133 0.000 1.016 110 K CA -0.199 56.081 56.287 -0.012 0.000 0.913 110 K CB 1.442 33.933 32.500 -0.014 0.000 1.141 110 K HN 0.534 nan 8.250 nan 0.000 0.462 111 A N 1.140 124.066 122.820 0.176 0.000 2.121 111 A HA -0.129 4.191 4.320 0.000 0.000 0.218 111 A C 1.762 179.513 177.584 0.278 0.000 1.154 111 A CA 1.075 53.282 52.037 0.285 0.000 0.679 111 A CB -0.507 18.523 19.000 0.049 0.000 0.795 111 A HN 0.733 nan 8.150 nan 0.000 0.458 112 R N -0.197 120.397 120.500 0.157 0.000 2.237 112 R HA -0.096 4.244 4.340 0.000 0.000 0.219 112 R C 0.101 176.495 176.300 0.157 0.000 1.080 112 R CA 1.568 57.742 56.100 0.123 0.000 0.995 112 R CB -0.713 29.627 30.300 0.066 0.000 0.875 112 R HN 0.272 nan 8.270 nan 0.000 0.462 113 D N 0.532 121.034 120.400 0.171 0.000 2.348 113 D HA 0.027 4.667 4.640 0.000 0.000 0.216 113 D C -0.278 176.075 176.300 0.089 0.000 0.970 113 D CA 0.476 54.526 54.000 0.082 0.000 0.889 113 D CB -0.157 40.638 40.800 -0.008 0.000 0.912 113 D HN 0.065 nan 8.370 nan 0.000 0.524 114 F N 0.941 120.894 119.950 0.003 0.000 2.529 114 F HA 0.127 4.654 4.527 0.000 0.000 0.365 114 F C 0.511 176.318 175.800 0.012 0.000 1.102 114 F CA -1.207 56.799 58.000 0.010 0.000 1.271 114 F CB 0.201 39.211 39.000 0.017 0.000 1.120 114 F HN -0.199 nan 8.300 nan 0.000 0.579 115 L N 3.404 124.726 121.223 0.166 0.000 2.462 115 L HA 0.358 4.698 4.340 0.000 0.000 0.272 115 L C -2.469 174.474 176.870 0.122 0.000 1.166 115 L CA -1.938 52.966 54.840 0.107 0.000 0.880 115 L CB -1.137 40.959 42.059 0.062 0.000 1.142 115 L HN 0.303 nan 8.230 nan 0.000 0.473 116 P HA 0.156 nan 4.420 nan 0.000 0.265 116 P C -0.645 176.692 177.300 0.062 0.000 1.187 116 P CA -0.105 63.038 63.100 0.072 0.000 0.766 116 P CB 0.764 32.495 31.700 0.052 0.000 0.820 117 V N 2.380 122.330 119.914 0.059 0.000 2.680 117 V HA 0.402 4.522 4.120 0.000 0.000 0.309 117 V C 1.247 177.366 176.094 0.042 0.000 1.052 117 V CA -0.111 62.219 62.300 0.050 0.000 0.908 117 V CB 1.297 33.154 31.823 0.057 0.000 1.001 117 V HN 0.713 nan 8.190 nan 0.000 0.431 118 A N 2.752 125.591 122.820 0.030 0.000 1.873 118 A HA -0.245 4.075 4.320 0.000 0.000 0.219 118 A C 1.563 179.165 177.584 0.031 0.000 1.269 118 A CA 2.608 54.659 52.037 0.024 0.000 0.671 118 A CB -0.499 18.509 19.000 0.013 0.000 0.842 118 A HN 0.884 nan 8.150 nan 0.000 0.460 119 D N -1.354 119.066 120.400 0.033 0.000 2.340 119 D HA 0.212 4.852 4.640 0.000 0.000 0.220 119 D C -0.128 176.230 176.300 0.097 0.000 1.039 119 D CA 0.220 54.250 54.000 0.050 0.000 0.866 119 D CB 0.428 41.246 40.800 0.029 0.000 0.913 119 D HN 0.167 nan 8.370 nan 0.000 0.523 120 V N 1.024 120.996 119.914 0.097 0.000 2.667 120 V HA 0.300 4.420 4.120 0.000 0.000 0.308 120 V C -0.704 175.429 176.094 0.065 0.000 1.048 120 V CA -0.581 61.796 62.300 0.128 0.000 0.928 120 V CB 2.260 34.178 31.823 0.159 0.000 1.004 120 V HN 0.064 nan 8.190 nan 0.000 0.444 121 E N 5.565 125.788 120.200 0.039 0.000 2.293 121 E HA 0.534 4.884 4.350 0.000 0.000 0.270 121 E C -1.572 175.009 176.600 -0.031 0.000 0.879 121 E CA -0.818 55.586 56.400 0.006 0.000 0.756 121 E CB 2.151 31.857 29.700 0.009 0.000 1.208 121 E HN 0.610 nan 8.360 nan 0.000 0.428 122 I N 4.787 125.332 120.570 -0.041 0.000 2.307 122 I HA 0.104 4.274 4.170 0.000 0.000 0.289 122 I C 0.967 177.056 176.117 -0.046 0.000 1.021 122 I CA -0.712 60.543 61.300 -0.075 0.000 1.224 122 I CB 1.228 39.161 38.000 -0.111 0.000 1.376 122 I HN 0.680 nan 8.210 nan 0.000 0.470 123 M N 3.493 123.065 119.600 -0.047 0.000 2.506 123 M HA 0.021 4.501 4.480 0.000 0.000 0.260 123 M C 0.812 177.102 176.300 -0.016 0.000 1.104 123 M CA 0.845 56.131 55.300 -0.023 0.000 1.112 123 M CB -0.900 31.688 32.600 -0.021 0.000 1.401 123 M HN 0.439 nan 8.290 nan 0.000 0.473 124 N N 1.271 119.952 118.700 -0.031 0.000 3.025 124 N HA 0.179 4.919 4.740 0.000 0.000 0.315 124 N C -2.098 173.404 175.510 -0.012 0.000 1.511 124 N CA -1.864 51.175 53.050 -0.018 0.000 1.097 124 N CB 0.523 38.992 38.487 -0.031 0.000 1.395 124 N HN -0.011 nan 8.380 nan 0.000 0.511 125 P HA -0.043 nan 4.420 nan 0.000 0.213 125 P C 0.753 178.074 177.300 0.035 0.000 1.170 125 P CA 1.016 64.127 63.100 0.019 0.000 0.893 125 P CB 0.367 32.080 31.700 0.021 0.000 0.784 126 D N -1.051 119.368 120.400 0.032 0.000 2.392 126 D HA -0.024 4.616 4.640 0.000 0.000 0.228 126 D C 0.440 176.771 176.300 0.052 0.000 1.003 126 D CA -0.036 53.987 54.000 0.038 0.000 0.917 126 D CB -0.766 40.056 40.800 0.037 0.000 0.890 126 D HN -0.026 nan 8.370 nan 0.000 0.532 127 L N 0.313 121.569 121.223 0.055 0.000 2.529 127 L HA 0.123 4.463 4.340 0.000 0.000 0.287 127 L C -0.279 176.657 176.870 0.110 0.000 1.241 127 L CA 0.067 54.955 54.840 0.080 0.000 0.857 127 L CB 0.231 42.328 42.059 0.063 0.000 1.113 127 L HN 0.010 nan 8.230 nan 0.000 0.504 128 H N 3.709 122.805 119.070 0.044 0.000 2.652 128 H HA 0.340 4.896 4.556 0.000 0.000 0.298 128 H C 0.621 175.981 175.328 0.053 0.000 1.076 128 H CA -0.551 55.525 56.048 0.046 0.000 1.360 128 H CB 0.733 30.514 29.762 0.032 0.000 1.421 128 H HN 0.699 nan 8.280 nan 0.000 0.464 129 I N 3.261 123.886 120.570 0.092 0.000 2.499 129 I HA 0.256 4.426 4.170 0.000 0.000 0.243 129 I C 0.925 177.170 176.117 0.214 0.000 1.085 129 I CA 0.977 62.367 61.300 0.150 0.000 1.422 129 I CB -0.601 37.452 38.000 0.088 0.000 1.165 129 I HN 0.639 nan 8.210 nan 0.000 0.440 130 A N 0.074 122.939 122.820 0.074 0.000 2.599 130 A HA 0.604 4.924 4.320 0.000 0.000 0.290 130 A C -0.704 176.967 177.584 0.144 0.000 1.101 130 A CA -0.254 51.887 52.037 0.173 0.000 0.674 130 A CB 0.983 20.025 19.000 0.070 0.000 1.277 130 A HN 0.170 nan 8.150 nan 0.000 0.419 131 T N -0.262 114.416 114.554 0.206 0.000 2.809 131 T HA 0.623 4.973 4.350 0.000 0.000 0.296 131 T C -0.920 173.816 174.700 0.059 0.000 1.015 131 T CA -0.375 61.807 62.100 0.136 0.000 0.954 131 T CB 0.335 69.306 68.868 0.172 0.000 0.950 131 T HN 0.415 nan 8.240 nan 0.000 0.450 132 L N 3.453 124.690 121.223 0.023 0.000 2.289 132 L HA 0.447 4.787 4.340 0.000 0.000 0.285 132 L C 1.438 178.314 176.870 0.009 0.000 1.049 132 L CA -0.254 54.592 54.840 0.009 0.000 0.804 132 L CB 1.373 43.427 42.059 -0.009 0.000 1.195 132 L HN 0.887 nan 8.230 nan 0.000 0.428 133 E N 3.050 123.255 120.200 0.009 0.000 2.025 133 E HA 0.100 4.450 4.350 0.000 0.000 0.198 133 E C -0.487 176.114 176.600 0.003 0.000 0.955 133 E CA 0.440 56.844 56.400 0.008 0.000 0.862 133 E CB 0.420 30.124 29.700 0.008 0.000 0.837 133 E HN 0.556 nan 8.360 nan 0.000 0.488 134 E N -1.416 118.784 120.200 0.001 0.000 2.366 134 E HA 0.301 4.651 4.350 0.000 0.000 0.278 134 E C -0.518 176.080 176.600 -0.003 0.000 0.923 134 E CA -0.082 56.317 56.400 -0.001 0.000 0.761 134 E CB 1.783 31.483 29.700 -0.000 0.000 1.231 134 E HN 0.637 nan 8.360 nan 0.000 0.443 135 G N 1.601 110.398 108.800 -0.005 0.000 2.321 135 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 135 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 135 G C 0.488 175.382 174.900 -0.009 0.000 1.018 135 G CA 0.476 45.572 45.100 -0.006 0.000 0.855 135 G HN 0.565 nan 8.290 nan 0.000 0.507 136 G N 0.201 108.995 108.800 -0.010 0.000 2.393 136 G HA2 0.557 4.517 3.960 0.000 0.000 0.311 136 G HA3 0.557 4.517 3.960 0.000 0.000 0.311 136 G C 0.276 175.165 174.900 -0.019 0.000 1.067 136 G CA -0.761 44.332 45.100 -0.013 0.000 1.000 136 G HN 0.462 nan 8.290 nan 0.000 0.422 137 R N 3.028 123.516 120.500 -0.021 0.000 2.246 137 R HA 0.366 4.706 4.340 0.000 0.000 0.332 137 R C -1.472 174.808 176.300 -0.033 0.000 0.974 137 R CA -0.988 55.097 56.100 -0.025 0.000 0.837 137 R CB 1.848 32.136 30.300 -0.020 0.000 1.145 137 R HN 0.353 nan 8.270 nan 0.000 0.467 138 L N 3.358 124.557 121.223 -0.040 0.000 2.406 138 L HA 0.433 4.773 4.340 0.000 0.000 0.270 138 L C -1.339 175.497 176.870 -0.057 0.000 0.982 138 L CA -0.610 54.200 54.840 -0.050 0.000 0.843 138 L CB 1.555 43.581 42.059 -0.055 0.000 1.225 138 L HN 0.539 nan 8.230 nan 0.000 0.412 139 N N 6.414 125.089 118.700 -0.042 0.000 2.491 139 N HA 0.676 5.416 4.740 0.000 0.000 0.274 139 N C -1.151 174.362 175.510 0.005 0.000 1.023 139 N CA -0.504 52.530 53.050 -0.026 0.000 0.902 139 N CB 1.114 39.601 38.487 0.001 0.000 1.267 139 N HN 0.773 nan 8.380 nan 0.000 0.503 140 M N 0.468 120.055 119.600 -0.021 0.000 2.658 140 M HA 0.664 5.144 4.480 0.000 0.000 0.295 140 M C -1.485 174.844 176.300 0.048 0.000 1.248 140 M CA -0.589 54.735 55.300 0.040 0.000 0.843 140 M CB 2.568 35.166 32.600 -0.003 0.000 1.749 140 M HN 0.186 nan 8.290 nan 0.000 0.464 141 E N 1.860 122.137 120.200 0.127 0.000 2.235 141 E HA 0.443 4.793 4.350 0.000 0.000 0.252 141 E C -1.215 175.472 176.600 0.146 0.000 0.886 141 E CA -0.909 55.560 56.400 0.114 0.000 0.767 141 E CB 2.635 32.377 29.700 0.069 0.000 1.205 141 E HN 0.602 nan 8.360 nan 0.000 0.421 142 V N 2.216 122.243 119.914 0.187 0.000 2.333 142 V HA 0.516 4.636 4.120 0.000 0.000 0.274 142 V C -0.084 176.098 176.094 0.147 0.000 1.028 142 V CA -0.738 61.676 62.300 0.190 0.000 0.851 142 V CB 1.039 33.037 31.823 0.291 0.000 1.000 142 V HN 0.583 nan 8.190 nan 0.000 0.456 143 R N 5.171 125.731 120.500 0.100 0.000 2.774 143 R HA 0.656 4.996 4.340 0.000 0.000 0.269 143 R C -1.042 175.306 176.300 0.081 0.000 1.068 143 R CA 0.236 56.381 56.100 0.075 0.000 1.180 143 R CB 1.165 31.490 30.300 0.041 0.000 1.077 143 R HN 0.700 nan 8.270 nan 0.000 0.513 144 V N 2.638 122.612 119.914 0.100 0.000 2.851 144 V HA 0.383 4.503 4.120 0.000 0.000 0.307 144 V C -1.221 175.004 176.094 0.219 0.000 1.129 144 V CA -0.741 61.647 62.300 0.147 0.000 0.932 144 V CB 2.308 34.227 31.823 0.159 0.000 1.024 144 V HN 0.928 nan 8.190 nan 0.000 0.426 145 D N 1.303 121.869 120.400 0.276 0.000 2.559 145 D HA 0.579 5.219 4.640 0.000 0.000 0.250 145 D C -0.806 175.680 176.300 0.309 0.000 1.135 145 D CA -0.699 53.476 54.000 0.291 0.000 0.955 145 D CB 2.031 42.957 40.800 0.209 0.000 1.442 145 D HN 0.441 nan 8.370 nan 0.000 0.471 146 R N 0.408 121.020 120.500 0.187 0.000 2.310 146 R HA 0.719 5.059 4.340 0.000 0.000 0.324 146 R C -0.455 175.584 176.300 -0.435 0.000 0.955 146 R CA -0.392 55.712 56.100 0.006 0.000 0.830 146 R CB 0.737 31.214 30.300 0.294 0.000 1.154 146 R HN 0.562 nan 8.270 nan 0.000 0.458 147 G N 1.530 109.706 108.800 -1.040 0.000 2.911 147 G HA2 0.539 4.499 3.960 0.000 0.000 0.299 147 G HA3 0.539 4.499 3.960 0.000 0.000 0.299 147 G C -1.629 172.770 174.900 -0.835 0.000 1.283 147 G CA -0.373 43.943 45.100 -1.306 0.000 0.805 147 G HN 0.357 nan 8.290 nan 0.000 0.548 148 V N 0.060 119.719 119.914 -0.426 0.000 2.760 148 V HA 0.799 4.919 4.120 0.000 0.000 0.309 148 V C 0.902 177.169 176.094 0.288 0.000 1.077 148 V CA 0.520 62.830 62.300 0.015 0.000 0.910 148 V CB 0.655 32.483 31.823 0.009 0.000 1.008 148 V HN 2.385 nan 8.190 nan 0.000 0.424 149 G N 3.122 112.105 108.800 0.305 0.000 2.562 149 G HA2 -0.268 3.692 3.960 0.000 0.000 0.250 149 G HA3 -0.268 3.692 3.960 0.000 0.000 0.250 149 G C -0.852 174.244 174.900 0.328 0.000 1.269 149 G CA 0.559 45.834 45.100 0.291 0.000 0.919 149 G HN 1.420 nan 8.290 nan 0.000 0.574 150 Y N -0.188 120.190 120.300 0.128 0.000 2.335 150 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 150 Y C -0.057 175.873 175.900 0.050 0.000 0.977 150 Y CA -0.834 57.288 58.100 0.036 0.000 1.114 150 Y CB 1.812 40.281 38.460 0.015 0.000 1.182 150 Y HN 0.551 nan 8.280 nan 0.000 0.463 151 V N 8.459 128.267 119.914 -0.177 0.000 2.419 151 V HA 0.329 4.449 4.120 0.000 0.000 0.287 151 V C -2.415 173.569 176.094 -0.183 0.000 1.017 151 V CA -2.172 60.130 62.300 0.004 0.000 0.844 151 V CB 1.312 33.215 31.823 0.133 0.000 1.011 151 V HN 0.738 nan 8.190 nan 0.000 0.429 152 P HA 0.071 nan 4.420 nan 0.000 0.265 152 P C 0.906 178.078 177.300 -0.212 0.000 1.187 152 P CA 0.226 63.341 63.100 0.024 0.000 0.766 152 P CB 0.873 32.674 31.700 0.168 0.000 0.820 153 A N 3.428 126.091 122.820 -0.263 0.000 2.032 153 A HA -0.254 4.066 4.320 0.000 0.000 0.221 153 A C 1.780 179.083 177.584 -0.468 0.000 1.165 153 A CA 1.825 53.572 52.037 -0.483 0.000 0.645 153 A CB -0.932 17.946 19.000 -0.204 0.000 0.807 153 A HN 0.548 nan 8.150 nan 0.000 0.453 154 E N -0.240 119.831 120.200 -0.216 0.000 2.072 154 E HA -0.100 4.250 4.350 0.000 0.000 0.190 154 E C 2.076 178.607 176.600 -0.116 0.000 0.982 154 E CA 0.978 57.305 56.400 -0.122 0.000 0.803 154 E CB -0.098 29.580 29.700 -0.037 0.000 0.755 154 E HN 0.323 nan 8.360 nan 0.000 0.453 155 K N 0.455 120.790 120.400 -0.109 0.000 2.026 155 K HA -0.139 4.181 4.320 0.000 0.000 0.208 155 K C 2.180 178.787 176.600 0.010 0.000 1.048 155 K CA 1.788 58.060 56.287 -0.025 0.000 0.929 155 K CB -0.361 32.158 32.500 0.032 0.000 0.713 155 K HN 0.563 nan 8.250 nan 0.000 0.439 156 H N -1.781 117.314 119.070 0.041 0.000 2.355 156 H HA 0.073 4.629 4.556 0.000 0.000 0.303 156 H C 0.682 176.032 175.328 0.036 0.000 1.061 156 H CA 0.755 56.830 56.048 0.045 0.000 1.368 156 H CB -0.354 29.442 29.762 0.055 0.000 1.412 156 H HN 0.173 nan 8.280 nan 0.000 0.523 157 G N 3.418 112.301 108.800 0.138 0.000 2.354 157 G HA2 -0.227 3.733 3.960 0.000 0.000 0.278 157 G HA3 -0.227 3.733 3.960 0.000 0.000 0.278 157 G C -0.204 174.852 174.900 0.261 0.000 0.953 157 G CA 0.261 45.467 45.100 0.178 0.000 1.346 157 G HN 0.345 nan 8.290 nan 0.000 0.467 158 I N 0.658 121.444 120.570 0.360 0.000 2.575 158 I HA 0.230 4.400 4.170 0.000 0.000 0.285 158 I C 0.935 177.108 176.117 0.094 0.000 1.085 158 I CA 0.201 61.580 61.300 0.131 0.000 1.403 158 I CB 1.297 39.293 38.000 -0.006 0.000 1.409 158 I HN 0.388 nan 8.210 nan 0.000 0.557 159 K N 4.748 125.183 120.400 0.058 0.000 2.842 159 K HA 0.221 4.541 4.320 0.000 0.000 0.176 159 K C -0.228 176.389 176.600 0.029 0.000 1.080 159 K CA -0.422 55.895 56.287 0.050 0.000 0.954 159 K CB 0.945 33.472 32.500 0.045 0.000 1.203 159 K HN 0.336 nan 8.250 nan 0.000 0.611 160 D N 1.128 121.543 120.400 0.026 0.000 2.106 160 D HA -0.036 4.604 4.640 0.000 0.000 0.203 160 D C 0.271 176.554 176.300 -0.028 0.000 0.977 160 D CA 1.046 55.042 54.000 -0.007 0.000 0.844 160 D CB 0.304 41.096 40.800 -0.013 0.000 1.002 160 D HN 0.167 nan 8.370 nan 0.000 0.461 161 R N 0.168 120.665 120.500 -0.006 0.000 2.670 161 R HA 0.337 4.677 4.340 0.000 0.000 0.289 161 R C 1.367 177.739 176.300 0.119 0.000 0.965 161 R CA -0.400 55.694 56.100 -0.010 0.000 0.899 161 R CB 1.999 32.148 30.300 -0.252 0.000 1.173 161 R HN 0.009 nan 8.270 nan 0.000 0.456 162 I N 0.461 121.094 120.570 0.105 0.000 2.315 162 I HA -0.231 3.939 4.170 0.000 0.000 0.251 162 I C 0.571 176.766 176.117 0.130 0.000 1.125 162 I CA 1.724 63.085 61.300 0.103 0.000 1.392 162 I CB -0.091 37.954 38.000 0.076 0.000 1.065 162 I HN 0.603 nan 8.210 nan 0.000 0.424 163 N N 1.006 119.834 118.700 0.213 0.000 2.322 163 N HA 0.338 5.078 4.740 0.000 0.000 0.194 163 N C 0.559 176.104 175.510 0.058 0.000 1.126 163 N CA 0.102 53.216 53.050 0.106 0.000 0.845 163 N CB 0.294 38.800 38.487 0.032 0.000 0.976 163 N HN 0.523 nan 8.380 nan 0.000 0.475 164 A N 0.799 123.744 122.820 0.209 0.000 2.346 164 A HA 0.498 4.818 4.320 0.000 0.000 0.252 164 A C -0.218 177.403 177.584 0.062 0.000 1.089 164 A CA -0.093 52.047 52.037 0.172 0.000 0.797 164 A CB 0.125 19.275 19.000 0.250 0.000 1.047 164 A HN 0.248 nan 8.150 nan 0.000 0.494 165 I N -1.782 118.809 120.570 0.034 0.000 2.478 165 I HA 0.535 4.705 4.170 0.000 0.000 0.287 165 I C -2.921 173.217 176.117 0.036 0.000 1.042 165 I CA -2.394 58.906 61.300 -0.000 0.000 1.067 165 I CB 1.624 39.579 38.000 -0.075 0.000 1.233 165 I HN 0.193 nan 8.210 nan 0.000 0.431 166 P HA 0.408 nan 4.420 nan 0.000 0.272 166 P C -0.805 176.548 177.300 0.089 0.000 1.230 166 P CA -0.320 62.879 63.100 0.165 0.000 0.788 166 P CB 0.914 32.740 31.700 0.211 0.000 0.949 167 V N -1.286 118.712 119.914 0.141 0.000 3.040 167 V HA 0.457 4.577 4.120 0.000 0.000 0.312 167 V C -0.395 175.705 176.094 0.010 0.000 1.115 167 V CA -1.079 61.241 62.300 0.034 0.000 0.998 167 V CB 1.805 33.634 31.823 0.010 0.000 1.042 167 V HN 0.335 nan 8.190 nan 0.000 0.433 168 D N 1.594 121.932 120.400 -0.102 0.000 2.399 168 D HA 0.429 5.069 4.640 0.000 0.000 0.241 168 D C 0.152 176.220 176.300 -0.386 0.000 1.133 168 D CA 0.281 54.122 54.000 -0.265 0.000 0.890 168 D CB 1.569 42.207 40.800 -0.270 0.000 1.201 168 D HN 0.973 nan 8.370 nan 0.000 0.432 169 A N 1.602 124.049 122.820 -0.622 0.000 2.294 169 A HA 0.406 4.726 4.320 0.000 0.000 0.316 169 A C 0.017 177.046 177.584 -0.925 0.000 1.359 169 A CA -0.774 50.730 52.037 -0.890 0.000 0.956 169 A CB 0.219 18.538 19.000 -1.135 0.000 1.155 169 A HN 0.340 nan 8.150 nan 0.000 0.544 170 V N 1.891 121.427 119.914 -0.631 0.000 2.184 170 V HA 0.238 4.358 4.120 0.000 0.000 0.262 170 V C 0.024 176.029 176.094 -0.147 0.000 1.209 170 V CA -0.173 61.944 62.300 -0.305 0.000 1.070 170 V CB -1.165 30.575 31.823 -0.138 0.000 1.244 170 V HN 0.725 nan 8.190 nan 0.000 0.477 171 F N 0.759 120.699 119.950 -0.017 0.000 2.780 171 F HA 0.182 4.709 4.527 0.000 0.000 0.299 171 F C 1.709 177.519 175.800 0.017 0.000 1.146 171 F CA 0.135 58.133 58.000 -0.003 0.000 1.428 171 F CB 0.000 39.007 39.000 0.010 0.000 1.115 171 F HN 0.456 nan 8.300 nan 0.000 0.583 172 S N 1.810 117.630 115.700 0.201 0.000 2.474 172 S HA 0.191 4.661 4.470 0.000 0.000 0.276 172 S C -1.490 173.175 174.600 0.109 0.000 1.227 172 S CA -1.333 56.954 58.200 0.144 0.000 1.050 172 S CB 0.928 64.203 63.200 0.126 0.000 0.939 172 S HN -0.101 nan 8.310 nan 0.000 0.490 173 P HA 0.062 nan 4.420 nan 0.000 0.229 173 P C -0.210 177.139 177.300 0.081 0.000 1.160 173 P CA 0.198 63.338 63.100 0.067 0.000 0.777 173 P CB -0.020 31.705 31.700 0.042 0.000 0.814 174 V N 1.209 121.179 119.914 0.093 0.000 2.530 174 V HA 0.160 4.280 4.120 0.000 0.000 0.282 174 V C 1.829 177.995 176.094 0.120 0.000 1.048 174 V CA 0.096 62.466 62.300 0.116 0.000 0.997 174 V CB 1.181 33.072 31.823 0.112 0.000 0.987 174 V HN -0.016 nan 8.190 nan 0.000 0.477 175 R N 3.081 123.671 120.500 0.149 0.000 2.062 175 R HA 0.235 4.575 4.340 0.000 0.000 0.218 175 R C 0.372 176.732 176.300 0.099 0.000 1.161 175 R CA 0.539 56.705 56.100 0.110 0.000 0.994 175 R CB 0.407 30.769 30.300 0.104 0.000 0.888 175 R HN 0.851 nan 8.270 nan 0.000 0.442 176 R N -0.862 119.751 120.500 0.188 0.000 2.707 176 R HA 0.495 4.835 4.340 0.000 0.000 0.272 176 R C -1.398 175.160 176.300 0.431 0.000 1.011 176 R CA -0.900 55.302 56.100 0.169 0.000 0.893 176 R CB 1.952 32.185 30.300 -0.111 0.000 1.233 176 R HN -0.162 nan 8.270 nan 0.000 0.464 177 V N 0.342 120.455 119.914 0.331 0.000 2.815 177 V HA 0.958 5.078 4.120 0.000 0.000 0.314 177 V C -0.545 175.809 176.094 0.433 0.000 1.064 177 V CA -0.555 61.973 62.300 0.379 0.000 0.952 177 V CB 1.775 33.743 31.823 0.241 0.000 1.020 177 V HN 1.037 nan 8.190 nan 0.000 0.439 178 A N 3.414 126.518 122.820 0.474 0.000 2.532 178 A HA 0.860 5.180 4.320 0.000 0.000 0.296 178 A C -1.332 176.510 177.584 0.430 0.000 1.058 178 A CA -0.479 51.813 52.037 0.426 0.000 0.729 178 A CB 1.413 20.721 19.000 0.514 0.000 1.285 178 A HN 1.421 nan 8.150 nan 0.000 0.396 179 F N 0.515 120.550 119.950 0.141 0.000 2.591 179 F HA 0.827 5.354 4.527 0.000 0.000 0.309 179 F C -0.692 175.162 175.800 0.091 0.000 1.098 179 F CA -0.735 57.330 58.000 0.109 0.000 0.937 179 F CB 1.820 40.872 39.000 0.087 0.000 1.250 179 F HN 0.468 nan 8.300 nan 0.000 0.447 180 Q N 3.141 123.035 119.800 0.157 0.000 2.353 180 Q HA 0.569 4.909 4.340 0.000 0.000 0.268 180 Q C -1.296 174.774 176.000 0.116 0.000 1.045 180 Q CA -1.107 54.723 55.803 0.044 0.000 0.811 180 Q CB 3.085 31.858 28.738 0.058 0.000 1.305 180 Q HN 0.715 nan 8.270 nan 0.000 0.447 181 V N 2.248 122.205 119.914 0.071 0.000 2.276 181 V HA 0.159 4.279 4.120 0.000 0.000 0.268 181 V C 0.092 176.224 176.094 0.063 0.000 1.032 181 V CA -0.581 61.782 62.300 0.105 0.000 0.810 181 V CB 0.624 32.525 31.823 0.130 0.000 1.060 181 V HN 0.720 nan 8.190 nan 0.000 0.446 182 E N 2.090 122.325 120.200 0.057 0.000 2.283 182 E HA 0.426 4.776 4.350 0.000 0.000 0.271 182 E C -1.073 175.552 176.600 0.042 0.000 1.031 182 E CA -0.961 55.463 56.400 0.040 0.000 0.868 182 E CB 1.335 31.054 29.700 0.032 0.000 1.094 182 E HN 0.447 nan 8.360 nan 0.000 0.401 183 D N 1.500 121.921 120.400 0.034 0.000 2.399 183 D HA 0.089 4.729 4.640 0.000 0.000 0.241 183 D C -0.245 176.072 176.300 0.029 0.000 1.133 183 D CA 0.375 54.395 54.000 0.034 0.000 0.890 183 D CB 1.439 42.255 40.800 0.027 0.000 1.201 183 D HN 0.469 nan 8.370 nan 0.000 0.432 184 T N -0.339 114.233 114.554 0.029 0.000 2.893 184 T HA 0.557 4.907 4.350 0.000 0.000 0.293 184 T C -1.030 173.682 174.700 0.019 0.000 1.027 184 T CA -1.139 60.974 62.100 0.022 0.000 0.988 184 T CB 0.980 69.862 68.868 0.022 0.000 1.043 184 T HN 0.433 nan 8.240 nan 0.000 0.461 185 R N 3.376 123.885 120.500 0.014 0.000 2.246 185 R HA 0.723 5.063 4.340 0.000 0.000 0.332 185 R C -1.341 174.965 176.300 0.010 0.000 0.974 185 R CA -0.752 55.356 56.100 0.013 0.000 0.837 185 R CB 0.457 30.764 30.300 0.011 0.000 1.145 185 R HN 0.365 nan 8.270 nan 0.000 0.467 186 L N 4.420 125.649 121.223 0.010 0.000 2.318 186 L HA 0.469 4.809 4.340 0.000 0.000 0.277 186 L C 1.248 178.122 176.870 0.006 0.000 1.008 186 L CA 0.505 55.349 54.840 0.007 0.000 0.846 186 L CB 1.610 43.672 42.059 0.006 0.000 1.220 186 L HN 1.002 nan 8.230 nan 0.000 0.423 187 G N 2.769 111.572 108.800 0.005 0.000 2.740 187 G HA2 -0.478 3.482 3.960 0.000 0.000 0.365 187 G HA3 -0.478 3.482 3.960 0.000 0.000 0.365 187 G C 0.949 175.852 174.900 0.005 0.000 1.135 187 G CA 1.419 46.522 45.100 0.004 0.000 0.948 187 G HN 0.611 nan 8.290 nan 0.000 0.629 188 Q N 0.244 120.047 119.800 0.005 0.000 1.891 188 Q HA 0.122 4.462 4.340 0.000 0.000 0.214 188 Q C 1.716 177.721 176.000 0.008 0.000 0.995 188 Q CA 1.496 57.303 55.803 0.006 0.000 0.866 188 Q CB -0.168 28.574 28.738 0.005 0.000 0.931 188 Q HN 0.471 nan 8.270 nan 0.000 0.422 189 R N 0.698 121.204 120.500 0.010 0.000 2.428 189 R HA 0.261 4.601 4.340 0.000 0.000 0.294 189 R C 0.766 177.076 176.300 0.016 0.000 1.000 189 R CA 0.169 56.277 56.100 0.014 0.000 0.960 189 R CB 1.249 31.558 30.300 0.016 0.000 1.076 189 R HN 0.412 nan 8.270 nan 0.000 0.475 190 T N 0.090 114.655 114.554 0.017 0.000 2.894 190 T HA -0.099 4.251 4.350 0.000 0.000 0.258 190 T C 0.541 175.256 174.700 0.025 0.000 1.043 190 T CA 0.466 62.577 62.100 0.019 0.000 1.141 190 T CB -0.133 68.745 68.868 0.016 0.000 0.873 190 T HN 0.656 nan 8.240 nan 0.000 0.449 191 D N 3.188 123.605 120.400 0.029 0.000 2.402 191 D HA 0.071 4.711 4.640 0.000 0.000 0.268 191 D C -0.438 175.889 176.300 0.046 0.000 1.294 191 D CA 0.489 54.511 54.000 0.038 0.000 0.945 191 D CB 0.127 40.952 40.800 0.041 0.000 1.112 191 D HN 0.344 nan 8.370 nan 0.000 0.517 192 L N 1.862 123.115 121.223 0.050 0.000 2.505 192 L HA 0.299 4.639 4.340 0.000 0.000 0.259 192 L C -1.067 175.844 176.870 0.068 0.000 0.952 192 L CA -1.115 53.759 54.840 0.056 0.000 0.840 192 L CB 2.206 44.288 42.059 0.038 0.000 1.358 192 L HN 0.178 nan 8.230 nan 0.000 0.409 193 D N 1.770 122.224 120.400 0.090 0.000 2.193 193 D HA 0.363 5.003 4.640 0.000 0.000 0.244 193 D C -0.506 175.848 176.300 0.090 0.000 1.064 193 D CA -0.235 53.829 54.000 0.106 0.000 0.845 193 D CB 1.959 42.856 40.800 0.162 0.000 1.148 193 D HN 0.249 nan 8.370 nan 0.000 0.464 194 K N 2.884 123.334 120.400 0.083 0.000 2.449 194 K HA 0.355 4.675 4.320 0.000 0.000 0.257 194 K C -1.428 175.228 176.600 0.093 0.000 0.989 194 K CA -0.896 55.433 56.287 0.070 0.000 0.916 194 K CB 0.745 33.274 32.500 0.048 0.000 1.136 194 K HN 0.294 nan 8.250 nan 0.000 0.439 195 L N 4.241 125.524 121.223 0.101 0.000 2.264 195 L HA 0.473 4.813 4.340 0.000 0.000 0.289 195 L C -0.803 176.129 176.870 0.103 0.000 1.044 195 L CA 0.357 55.278 54.840 0.134 0.000 0.807 195 L CB 1.406 43.546 42.059 0.135 0.000 1.192 195 L HN 0.642 nan 8.230 nan 0.000 0.425 196 T N 5.649 120.285 114.554 0.138 0.000 2.881 196 T HA 0.657 5.007 4.350 0.000 0.000 0.291 196 T C -0.783 174.031 174.700 0.191 0.000 0.990 196 T CA -0.709 61.459 62.100 0.114 0.000 0.976 196 T CB 0.554 69.463 68.868 0.068 0.000 0.970 196 T HN 0.761 nan 8.240 nan 0.000 0.438 197 L N 2.604 123.947 121.223 0.200 0.000 2.341 197 L HA 0.788 5.128 4.340 0.000 0.000 0.278 197 L C -0.053 176.974 176.870 0.260 0.000 1.005 197 L CA -1.460 53.527 54.840 0.245 0.000 0.818 197 L CB 1.639 43.793 42.059 0.159 0.000 1.259 197 L HN 0.659 nan 8.230 nan 0.000 0.418 198 R N 2.916 123.527 120.500 0.185 0.000 2.229 198 R HA 0.750 5.090 4.340 0.000 0.000 0.328 198 R C -1.278 174.854 176.300 -0.280 0.000 1.009 198 R CA -0.648 55.419 56.100 -0.055 0.000 0.864 198 R CB 1.376 31.567 30.300 -0.180 0.000 1.085 198 R HN 0.467 nan 8.270 nan 0.000 0.453 199 I N 2.428 122.861 120.570 -0.227 0.000 2.474 199 I HA 0.382 4.552 4.170 0.000 0.000 0.294 199 I C -0.417 175.522 176.117 -0.297 0.000 1.005 199 I CA -0.615 60.638 61.300 -0.079 0.000 1.113 199 I CB 1.271 39.367 38.000 0.161 0.000 1.289 199 I HN 0.501 nan 8.210 nan 0.000 0.436 200 W N 4.173 125.493 121.300 0.034 0.000 2.627 200 W HA 0.686 5.346 4.660 0.000 0.000 0.339 200 W C -0.709 175.831 176.519 0.034 0.000 1.058 200 W CA -0.584 56.749 57.345 -0.020 0.000 1.223 200 W CB 2.417 31.805 29.460 -0.120 0.000 1.389 200 W HN 0.273 nan 8.180 nan 0.000 0.541 201 T N 0.389 115.079 114.554 0.226 0.000 2.982 201 T HA -0.005 4.345 4.350 0.000 0.000 0.321 201 T C 0.731 175.501 174.700 0.116 0.000 1.229 201 T CA -0.616 61.574 62.100 0.150 0.000 1.044 201 T CB 1.983 70.923 68.868 0.120 0.000 1.184 201 T HN 0.485 nan 8.240 nan 0.000 0.477 202 D N 0.733 121.183 120.400 0.084 0.000 2.351 202 D HA -0.002 4.638 4.640 0.000 0.000 0.216 202 D C 1.484 177.805 176.300 0.036 0.000 0.968 202 D CA 1.459 55.491 54.000 0.054 0.000 0.899 202 D CB -0.115 40.706 40.800 0.035 0.000 0.907 202 D HN 1.015 nan 8.370 nan 0.000 0.514 203 G N -0.077 108.746 108.800 0.038 0.000 2.376 203 G HA2 -0.347 3.613 3.960 0.000 0.000 0.208 203 G HA3 -0.347 3.613 3.960 0.000 0.000 0.208 203 G C 1.124 176.021 174.900 -0.006 0.000 1.032 203 G CA 0.735 45.847 45.100 0.020 0.000 0.641 203 G HN 0.431 nan 8.290 nan 0.000 0.503 204 S N -0.040 115.644 115.700 -0.028 0.000 2.380 204 S HA 0.013 4.483 4.470 0.000 0.000 0.229 204 S C 1.640 176.213 174.600 -0.045 0.000 1.050 204 S CA 3.366 61.523 58.200 -0.072 0.000 1.100 204 S CB -0.543 62.603 63.200 -0.089 0.000 0.984 204 S HN 1.990 nan 8.310 nan 0.000 0.434 205 V N -1.878 118.031 119.914 -0.008 0.000 3.229 205 V HA 0.768 4.888 4.120 0.000 0.000 0.310 205 V C 0.079 176.196 176.094 0.039 0.000 1.206 205 V CA -0.408 61.898 62.300 0.011 0.000 1.051 205 V CB 1.255 33.087 31.823 0.015 0.000 1.183 205 V HN 0.244 nan 8.190 nan 0.000 0.466 206 T N 0.140 114.727 114.554 0.055 0.000 2.950 206 T HA 0.585 4.935 4.350 0.000 0.000 0.288 206 T C -2.083 172.692 174.700 0.126 0.000 1.035 206 T CA -1.439 60.711 62.100 0.083 0.000 1.028 206 T CB 1.718 70.632 68.868 0.076 0.000 1.109 206 T HN 0.723 nan 8.240 nan 0.000 0.514 207 P HA -0.093 nan 4.420 nan 0.000 0.215 207 P C 1.583 179.113 177.300 0.383 0.000 1.157 207 P CA 0.486 63.769 63.100 0.306 0.000 0.874 207 P CB 0.063 31.993 31.700 0.383 0.000 0.790 208 L N 0.498 122.004 121.223 0.472 0.000 1.970 208 L HA -0.204 4.136 4.340 0.000 0.000 0.212 208 L C 2.087 179.041 176.870 0.140 0.000 1.071 208 L CA 1.954 57.038 54.840 0.406 0.000 0.751 208 L CB -1.750 40.513 42.059 0.341 0.000 0.889 208 L HN -0.001 nan 8.230 nan 0.000 0.432 209 E N -0.476 119.786 120.200 0.104 0.000 2.065 209 E HA -0.327 4.023 4.350 0.000 0.000 0.201 209 E C 2.088 178.697 176.600 0.016 0.000 1.016 209 E CA 1.574 58.002 56.400 0.046 0.000 0.818 209 E CB -0.398 29.327 29.700 0.042 0.000 0.749 209 E HN 0.650 nan 8.360 nan 0.000 0.453 210 A N 1.647 124.482 122.820 0.025 0.000 1.869 210 A HA -0.239 4.081 4.320 0.000 0.000 0.218 210 A C 2.216 179.770 177.584 -0.049 0.000 1.203 210 A CA 1.775 53.813 52.037 0.001 0.000 0.638 210 A CB -0.887 18.127 19.000 0.024 0.000 0.831 210 A HN 0.284 nan 8.150 nan 0.000 0.450 211 L N 0.938 122.092 121.223 -0.114 0.000 2.021 211 L HA -0.260 4.080 4.340 0.000 0.000 0.215 211 L C 1.762 178.550 176.870 -0.137 0.000 1.074 211 L CA 2.705 57.417 54.840 -0.213 0.000 0.760 211 L CB -1.699 40.068 42.059 -0.486 0.000 0.889 211 L HN 0.574 nan 8.230 nan 0.000 0.433 212 N N -1.011 117.631 118.700 -0.097 0.000 2.084 212 N HA -0.215 4.525 4.740 0.000 0.000 0.190 212 N C 1.718 177.188 175.510 -0.067 0.000 1.030 212 N CA 1.604 54.605 53.050 -0.082 0.000 0.849 212 N CB -0.243 38.210 38.487 -0.056 0.000 1.012 212 N HN 0.556 nan 8.380 nan 0.000 0.423 213 Q N 0.697 120.468 119.800 -0.048 0.000 2.061 213 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 213 Q C 2.332 178.306 176.000 -0.042 0.000 0.984 213 Q CA 1.385 57.165 55.803 -0.039 0.000 0.846 213 Q CB -0.271 28.454 28.738 -0.021 0.000 0.902 213 Q HN 0.432 nan 8.270 nan 0.000 0.421 214 A N 1.383 124.176 122.820 -0.044 0.000 1.852 214 A HA -0.243 4.077 4.320 0.000 0.000 0.217 214 A C 2.448 180.006 177.584 -0.043 0.000 1.215 214 A CA 2.513 54.527 52.037 -0.038 0.000 0.641 214 A CB -1.531 17.436 19.000 -0.055 0.000 0.838 214 A HN 0.382 nan 8.150 nan 0.000 0.450 215 V N -1.532 118.344 119.914 -0.064 0.000 2.370 215 V HA -0.308 3.812 4.120 0.000 0.000 0.252 215 V C 2.211 178.266 176.094 -0.065 0.000 1.068 215 V CA 3.104 65.367 62.300 -0.063 0.000 1.061 215 V CB -1.062 30.712 31.823 -0.080 0.000 0.656 215 V HN 0.606 nan 8.190 nan 0.000 0.455 216 E N 1.226 121.383 120.200 -0.073 0.000 2.047 216 E HA -0.118 4.232 4.350 0.000 0.000 0.191 216 E C 1.893 178.423 176.600 -0.117 0.000 0.987 216 E CA 2.089 58.435 56.400 -0.090 0.000 0.799 216 E CB -0.612 29.039 29.700 -0.082 0.000 0.752 216 E HN 0.737 nan 8.360 nan 0.000 0.449 217 I N 0.331 120.846 120.570 -0.091 0.000 2.194 217 I HA -0.259 3.911 4.170 0.000 0.000 0.246 217 I C 2.335 178.401 176.117 -0.085 0.000 1.093 217 I CA 0.801 62.032 61.300 -0.114 0.000 1.355 217 I CB -0.448 37.553 38.000 0.002 0.000 1.046 217 I HN 0.200 nan 8.210 nan 0.000 0.413 218 L N 1.033 122.255 121.223 -0.001 0.000 1.994 218 L HA -0.188 4.152 4.340 0.000 0.000 0.208 218 L C 2.670 179.515 176.870 -0.042 0.000 1.071 218 L CA 1.788 56.654 54.840 0.043 0.000 0.745 218 L CB -0.726 41.347 42.059 0.024 0.000 0.892 218 L HN 0.063 nan 8.230 nan 0.000 0.431 219 R N -0.344 120.102 120.500 -0.091 0.000 2.094 219 R HA -0.224 4.116 4.340 0.000 0.000 0.239 219 R C 2.193 178.343 176.300 -0.249 0.000 1.137 219 R CA 2.247 58.273 56.100 -0.123 0.000 0.943 219 R CB -0.309 29.925 30.300 -0.109 0.000 0.850 219 R HN 0.546 nan 8.270 nan 0.000 0.433 220 E N -1.066 118.924 120.200 -0.351 0.000 2.130 220 E HA -0.233 4.117 4.350 0.000 0.000 0.196 220 E C 2.002 177.875 176.600 -1.212 0.000 0.998 220 E CA 1.191 57.225 56.400 -0.611 0.000 0.806 220 E CB -0.159 29.237 29.700 -0.507 0.000 0.738 220 E HN 0.521 nan 8.360 nan 0.000 0.459 221 H N -0.065 118.558 119.070 -0.746 0.000 2.428 221 H HA -0.007 4.549 4.556 0.000 0.000 0.296 221 H C 2.001 176.923 175.328 -0.677 0.000 1.062 221 H CA 0.651 56.238 56.048 -0.768 0.000 1.350 221 H CB 0.086 29.720 29.762 -0.213 0.000 1.403 221 H HN 0.098 nan 8.280 nan 0.000 0.533 222 L N 1.158 122.241 121.223 -0.235 0.000 2.362 222 L HA -0.077 4.263 4.340 0.000 0.000 0.219 222 L C 1.908 178.753 176.870 -0.041 0.000 1.134 222 L CA 1.343 56.201 54.840 0.029 0.000 0.807 222 L CB -1.108 41.023 42.059 0.121 0.000 0.927 222 L HN 0.348 nan 8.230 nan 0.000 0.447 223 T N -4.250 110.123 114.554 -0.302 0.000 3.067 223 T HA -0.083 4.267 4.350 0.000 0.000 0.257 223 T C 1.556 176.203 174.700 -0.088 0.000 1.105 223 T CA 0.081 62.082 62.100 -0.165 0.000 1.104 223 T CB -0.316 68.432 68.868 -0.201 0.000 0.925 223 T HN 0.069 nan 8.240 nan 0.000 0.498 224 Y N 0.777 120.902 120.300 -0.292 0.000 2.680 224 Y HA 0.266 4.816 4.550 0.000 0.000 0.303 224 Y C 0.842 176.543 175.900 -0.332 0.000 1.166 224 Y CA -1.405 56.503 58.100 -0.320 0.000 1.344 224 Y CB -1.431 36.814 38.460 -0.357 0.000 1.002 224 Y HN 0.353 nan 8.280 nan 0.000 0.537 225 F N -1.718 118.328 119.950 0.160 0.000 2.660 225 F HA 0.121 4.648 4.527 0.000 0.000 0.297 225 F C 2.041 177.883 175.800 0.071 0.000 1.132 225 F CA -0.046 58.012 58.000 0.097 0.000 1.372 225 F CB 0.117 39.155 39.000 0.063 0.000 1.003 225 F HN -0.061 nan 8.300 nan 0.000 0.524 226 S N 1.290 117.105 115.700 0.192 0.000 2.317 226 S HA -0.095 4.375 4.470 0.000 0.000 0.212 226 S C 0.856 175.517 174.600 0.102 0.000 1.030 226 S CA 0.464 58.743 58.200 0.131 0.000 0.970 226 S CB -0.514 62.744 63.200 0.096 0.000 0.928 226 S HN 0.558 nan 8.310 nan 0.000 0.451 227 N N 2.485 121.235 118.700 0.084 0.000 2.439 227 N HA 0.367 5.107 4.740 0.000 0.000 0.243 227 N C -2.784 172.763 175.510 0.062 0.000 1.088 227 N CA -1.245 51.842 53.050 0.060 0.000 0.940 227 N CB 0.657 39.169 38.487 0.041 0.000 1.180 227 N HN 0.209 nan 8.380 nan 0.000 0.505 228 P HA 0.119 nan 4.420 nan 0.000 0.271 228 P C -0.525 176.799 177.300 0.039 0.000 1.244 228 P CA -0.093 63.039 63.100 0.054 0.000 0.793 228 P CB 0.624 32.351 31.700 0.045 0.000 0.984 229 Q N 0.000 119.821 119.800 0.036 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 229 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481