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 3eql_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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N -0.951 120.268 121.223 -0.007 0.000 2.641 2 L HA 0.333 4.673 4.340 0.001 0.000 0.207 2 L C 0.548 177.414 176.870 -0.007 0.000 1.049 2 L CA 0.474 55.310 54.840 -0.006 0.000 0.866 2 L CB 0.307 42.362 42.059 -0.005 0.000 1.264 2 L HN 0.847 nan 8.230 nan 0.000 0.483 3 D N -0.682 119.713 120.400 -0.008 0.000 2.648 3 D HA -0.000 4.640 4.640 0.001 0.000 0.261 3 D C 2.067 178.360 176.300 -0.012 0.000 1.261 3 D CA 0.858 54.853 54.000 -0.009 0.000 1.011 3 D CB 0.407 41.202 40.800 -0.008 0.000 1.092 3 D HN -0.122 nan 8.370 nan 0.000 0.417 4 S N -0.374 115.317 115.700 -0.015 0.000 2.395 4 S HA 0.017 4.488 4.470 0.001 0.000 0.225 4 S C 1.671 176.256 174.600 -0.026 0.000 1.027 4 S CA 0.695 58.883 58.200 -0.021 0.000 0.965 4 S CB 0.052 63.238 63.200 -0.023 0.000 0.812 4 S HN 0.097 nan 8.310 nan 0.000 0.482 5 K N 0.561 120.947 120.400 -0.022 0.000 2.137 5 K HA 0.143 4.463 4.320 0.001 0.000 0.202 5 K C 1.959 178.548 176.600 -0.019 0.000 1.052 5 K CA 0.443 56.715 56.287 -0.024 0.000 0.961 5 K CB -0.205 32.282 32.500 -0.022 0.000 0.741 5 K HN 0.135 nan 8.250 nan 0.000 0.452 6 L N 1.976 123.191 121.223 -0.014 0.000 2.083 6 L HA -0.092 4.248 4.340 0.001 0.000 0.209 6 L C 0.866 177.731 176.870 -0.008 0.000 1.083 6 L CA 1.606 56.440 54.840 -0.009 0.000 0.752 6 L CB -0.158 41.897 42.059 -0.006 0.000 0.899 6 L HN -0.115 nan 8.230 nan 0.000 0.433 7 K N 0.886 121.280 120.400 -0.011 0.000 2.034 7 K HA 0.273 4.594 4.320 0.001 0.000 0.225 7 K C -0.658 175.931 176.600 -0.017 0.000 1.190 7 K CA 0.157 56.437 56.287 -0.012 0.000 1.152 7 K CB -0.449 32.042 32.500 -0.014 0.000 1.300 7 K HN 0.357 nan 8.250 nan 0.000 0.268 8 A N 3.571 126.385 122.820 -0.010 0.000 2.380 8 A HA 0.521 4.841 4.320 0.001 0.000 0.315 8 A C -2.574 175.014 177.584 0.007 0.000 1.101 8 A CA -1.788 50.241 52.037 -0.012 0.000 0.771 8 A CB 0.834 19.827 19.000 -0.013 0.000 1.287 8 A HN 0.352 nan 8.150 nan 0.000 0.436 9 P HA 0.074 nan 4.420 nan 0.000 0.253 9 P C -0.508 176.845 177.300 0.089 0.000 1.170 9 P CA 0.442 63.570 63.100 0.048 0.000 0.806 9 P CB 0.103 31.829 31.700 0.043 0.000 0.775 10 V N 6.508 126.472 119.914 0.084 0.000 2.364 10 V HA -0.009 4.112 4.120 0.001 0.000 0.252 10 V C 0.494 176.679 176.094 0.152 0.000 1.075 10 V CA -0.070 62.287 62.300 0.095 0.000 1.033 10 V CB -1.129 30.723 31.823 0.047 0.000 1.116 10 V HN 0.381 nan 8.190 nan 0.000 0.488 11 F N 5.854 125.818 119.950 0.024 0.000 2.462 11 F HA 0.363 4.890 4.527 0.000 0.000 0.360 11 F C 0.827 176.654 175.800 0.044 0.000 1.134 11 F CA -0.103 57.926 58.000 0.049 0.000 1.148 11 F CB 0.569 39.602 39.000 0.056 0.000 1.147 11 F HN 0.511 nan 8.300 nan 0.000 0.550 12 T N 4.759 119.117 114.554 -0.326 0.000 2.855 12 T HA 0.772 5.123 4.350 0.001 0.000 0.281 12 T C -1.024 173.378 174.700 -0.496 0.000 1.007 12 T CA -0.611 61.307 62.100 -0.303 0.000 1.009 12 T CB 1.315 70.085 68.868 -0.163 0.000 0.983 12 T HN 0.277 nan 8.240 nan 0.000 0.455 13 V N 4.116 123.782 119.914 -0.413 0.000 2.823 13 V HA 0.688 4.809 4.120 0.001 0.000 0.312 13 V C -0.389 175.461 176.094 -0.407 0.000 1.072 13 V CA -1.210 60.770 62.300 -0.534 0.000 0.937 13 V CB 2.152 33.697 31.823 -0.463 0.000 1.013 13 V HN 0.971 nan 8.190 nan 0.000 0.430 14 R N 1.432 121.629 120.500 -0.505 0.000 2.545 14 R HA 0.536 4.877 4.340 0.001 0.000 0.289 14 R C -0.722 175.314 176.300 -0.441 0.000 1.327 14 R CA -0.347 55.516 56.100 -0.395 0.000 1.040 14 R CB 1.732 31.820 30.300 -0.355 0.000 1.176 14 R HN 0.756 nan 8.270 nan 0.000 0.518 15 T N 0.039 114.393 114.554 -0.333 0.000 2.809 15 T HA 0.092 4.442 4.350 0.001 0.000 0.284 15 T C 0.340 174.933 174.700 -0.178 0.000 0.992 15 T CA -0.553 61.393 62.100 -0.258 0.000 0.957 15 T CB 1.793 70.553 68.868 -0.180 0.000 0.942 15 T HN 0.561 nan 8.240 nan 0.000 0.439 16 Q N 3.370 123.068 119.800 -0.170 0.000 2.282 16 Q HA 0.357 4.698 4.340 0.001 0.000 0.206 16 Q C 0.536 176.503 176.000 -0.054 0.000 0.878 16 Q CA 0.459 56.190 55.803 -0.120 0.000 0.944 16 Q CB 0.306 28.956 28.738 -0.147 0.000 1.100 16 Q HN 0.994 nan 8.270 nan 0.000 0.509 17 G N 0.045 108.829 108.800 -0.027 0.000 2.450 17 G HA2 0.243 4.204 3.960 0.001 0.000 0.273 17 G HA3 0.243 4.204 3.960 0.001 0.000 0.273 17 G C -0.376 174.540 174.900 0.026 0.000 1.221 17 G CA -0.647 44.457 45.100 0.007 0.000 0.900 17 G HN 0.034 nan 8.290 nan 0.000 0.483 18 R N -0.173 120.353 120.500 0.043 0.000 2.334 18 R HA 0.214 4.554 4.340 0.001 0.000 0.216 18 R C 1.680 178.026 176.300 0.077 0.000 0.905 18 R CA 0.529 56.662 56.100 0.055 0.000 1.064 18 R CB 0.550 30.878 30.300 0.046 0.000 1.046 18 R HN 0.576 nan 8.270 nan 0.000 0.508 19 E N -0.589 119.666 120.200 0.092 0.000 2.127 19 E HA 0.009 4.360 4.350 0.001 0.000 0.191 19 E C -0.168 176.508 176.600 0.126 0.000 0.964 19 E CA 0.510 56.987 56.400 0.129 0.000 0.832 19 E CB 0.401 30.193 29.700 0.153 0.000 0.790 19 E HN 0.181 nan 8.360 nan 0.000 0.465 20 Y N -0.202 120.045 120.300 -0.088 0.000 2.429 20 Y HA 0.580 5.130 4.550 0.001 0.000 0.342 20 Y C -0.651 175.087 175.900 -0.271 0.000 1.004 20 Y CA -0.969 56.949 58.100 -0.304 0.000 1.075 20 Y CB 1.922 40.193 38.460 -0.315 0.000 1.214 20 Y HN -0.039 nan 8.280 nan 0.000 0.455 21 G N 5.365 114.345 108.800 0.300 0.000 2.513 21 G HA2 0.246 4.207 3.960 0.001 0.000 0.282 21 G HA3 0.246 4.207 3.960 0.001 0.000 0.282 21 G C -1.878 172.946 174.900 -0.127 0.000 1.397 21 G CA -0.664 44.418 45.100 -0.031 0.000 1.291 21 G HN 0.671 nan 8.290 nan 0.000 0.596 22 E N 0.668 120.655 120.200 -0.354 0.000 2.319 22 E HA 0.558 4.909 4.350 0.001 0.000 0.268 22 E C -1.100 175.099 176.600 -0.668 0.000 1.050 22 E CA -0.247 55.997 56.400 -0.260 0.000 0.878 22 E CB 1.536 31.113 29.700 -0.206 0.000 1.066 22 E HN 0.352 nan 8.360 nan 0.000 0.406 23 F N 1.202 121.092 119.950 -0.100 0.000 2.745 23 F HA 0.247 4.774 4.527 0.001 0.000 0.343 23 F C -0.586 175.123 175.800 -0.153 0.000 1.196 23 F CA -0.814 57.062 58.000 -0.206 0.000 1.021 23 F CB 1.200 40.139 39.000 -0.102 0.000 1.297 23 F HN 0.110 nan 8.300 nan 0.000 0.486 24 V N 4.623 124.472 119.914 -0.108 0.000 2.612 24 V HA 0.560 4.681 4.120 0.001 0.000 0.301 24 V C -0.564 175.529 176.094 -0.001 0.000 1.046 24 V CA -0.859 61.426 62.300 -0.024 0.000 0.946 24 V CB 2.239 34.032 31.823 -0.049 0.000 1.003 24 V HN 0.647 nan 8.190 nan 0.000 0.459 25 L N 3.676 124.955 121.223 0.094 0.000 2.541 25 L HA 0.470 4.811 4.340 0.001 0.000 0.266 25 L C 0.519 177.451 176.870 0.102 0.000 0.966 25 L CA -0.084 54.845 54.840 0.150 0.000 0.871 25 L CB 1.517 43.727 42.059 0.252 0.000 1.232 25 L HN 0.929 nan 8.230 nan 0.000 0.408 26 E N 3.575 123.820 120.200 0.074 0.000 2.476 26 E HA 0.347 4.697 4.350 0.001 0.000 0.193 26 E C -2.010 174.614 176.600 0.041 0.000 0.966 26 E CA -0.341 56.092 56.400 0.056 0.000 1.114 26 E CB -0.115 29.610 29.700 0.042 0.000 1.151 26 E HN 0.371 nan 8.360 nan 0.000 0.487 27 P HA 0.169 nan 4.420 nan 0.000 0.270 27 P C -1.107 176.186 177.300 -0.012 0.000 1.242 27 P CA 0.532 63.638 63.100 0.009 0.000 0.768 27 P CB 0.599 32.298 31.700 -0.001 0.000 0.820 28 L N 3.182 124.405 121.223 0.001 0.000 2.376 28 L HA 0.270 4.611 4.340 0.001 0.000 0.275 28 L C 1.450 178.320 176.870 -0.000 0.000 0.987 28 L CA -0.615 54.206 54.840 -0.031 0.000 0.828 28 L CB 1.930 44.029 42.059 0.066 0.000 1.249 28 L HN 0.387 nan 8.230 nan 0.000 0.409 29 E N 2.569 122.701 120.200 -0.113 0.000 1.891 29 E HA -0.168 4.183 4.350 0.001 0.000 0.221 29 E C 0.518 177.221 176.600 0.172 0.000 0.927 29 E CA 1.414 57.814 56.400 -0.000 0.000 0.909 29 E CB 0.235 29.885 29.700 -0.084 0.000 0.807 29 E HN 0.389 nan 8.360 nan 0.000 0.591 30 R N -1.173 119.542 120.500 0.358 0.000 2.473 30 R HA 0.300 4.640 4.340 0.001 0.000 0.303 30 R C -0.763 175.676 176.300 0.230 0.000 1.002 30 R CA 0.510 56.757 56.100 0.245 0.000 0.884 30 R CB 1.264 31.658 30.300 0.156 0.000 1.173 30 R HN 0.550 nan 8.270 nan 0.000 0.464 31 G N 3.621 112.519 108.800 0.163 0.000 2.298 31 G HA2 -0.285 3.675 3.960 0.001 0.000 0.287 31 G HA3 -0.285 3.675 3.960 0.001 0.000 0.287 31 G C -0.267 174.624 174.900 -0.016 0.000 1.075 31 G CA 0.414 45.555 45.100 0.068 0.000 0.960 31 G HN 0.642 nan 8.290 nan 0.000 0.502 32 F N -0.201 119.776 119.950 0.046 0.000 2.553 32 F HA 0.274 4.804 4.527 0.004 0.000 0.282 32 F C 2.645 178.465 175.800 0.034 0.000 1.089 32 F CA 1.239 59.258 58.000 0.031 0.000 1.411 32 F CB -0.201 38.812 39.000 0.021 0.000 1.125 32 F HN 0.255 nan 8.300 nan 0.000 0.610 33 G N 0.103 109.053 108.800 0.249 0.000 2.469 33 G HA2 -0.232 3.728 3.960 0.001 0.000 0.220 33 G HA3 -0.232 3.728 3.960 0.001 0.000 0.220 33 G C 1.740 176.732 174.900 0.152 0.000 1.136 33 G CA 1.486 46.697 45.100 0.184 0.000 0.759 33 G HN 0.227 nan 8.290 nan 0.000 0.562 34 V N 0.885 120.927 119.914 0.213 0.000 2.307 34 V HA -0.168 3.953 4.120 0.001 0.000 0.245 34 V C 3.139 179.277 176.094 0.073 0.000 1.045 34 V CA 2.325 64.794 62.300 0.281 0.000 1.024 34 V CB -0.962 30.980 31.823 0.198 0.000 0.651 34 V HN 0.400 nan 8.190 nan 0.000 0.449 35 T N 0.289 114.829 114.554 -0.023 0.000 2.849 35 T HA -0.105 4.245 4.350 0.001 0.000 0.270 35 T C 1.707 176.353 174.700 -0.089 0.000 1.066 35 T CA 1.387 63.424 62.100 -0.106 0.000 1.130 35 T CB -0.157 68.534 68.868 -0.296 0.000 0.864 35 T HN 0.289 nan 8.240 nan 0.000 0.481 36 L N -0.038 121.134 121.223 -0.085 0.000 2.185 36 L HA 0.236 4.577 4.340 0.001 0.000 0.198 36 L C 3.105 179.778 176.870 -0.329 0.000 1.079 36 L CA 0.936 55.701 54.840 -0.124 0.000 0.780 36 L CB -1.195 40.841 42.059 -0.039 0.000 0.955 36 L HN 0.280 nan 8.230 nan 0.000 0.462 37 G N 0.263 108.681 108.800 -0.636 0.000 2.505 37 G HA2 -0.369 3.591 3.960 0.001 0.000 0.220 37 G HA3 -0.369 3.591 3.960 0.001 0.000 0.220 37 G C 1.298 175.399 174.900 -1.331 0.000 1.145 37 G CA 1.350 45.578 45.100 -1.454 0.000 0.761 37 G HN 0.439 nan 8.290 nan 0.000 0.571 38 N N 0.872 119.102 118.700 -0.783 0.000 2.039 38 N HA -0.082 4.658 4.740 0.001 0.000 0.193 38 N C -0.245 175.236 175.510 -0.048 0.000 1.044 38 N CA 1.302 54.333 53.050 -0.031 0.000 0.847 38 N CB -0.264 38.330 38.487 0.178 0.000 1.030 38 N HN 0.181 nan 8.380 nan 0.000 0.422 39 P HA -0.125 nan 4.420 nan 0.000 0.215 39 P C 1.528 178.796 177.300 -0.054 0.000 1.157 39 P CA 1.054 64.124 63.100 -0.051 0.000 0.868 39 P CB -0.075 31.591 31.700 -0.058 0.000 0.788 40 L N -0.877 120.285 121.223 -0.103 0.000 2.042 40 L HA -0.215 4.125 4.340 0.001 0.000 0.210 40 L C 2.817 179.663 176.870 -0.040 0.000 1.076 40 L CA 1.741 56.529 54.840 -0.086 0.000 0.749 40 L CB -0.753 41.226 42.059 -0.134 0.000 0.893 40 L HN -0.035 nan 8.230 nan 0.000 0.432 41 R N 0.356 120.840 120.500 -0.028 0.000 2.081 41 R HA -0.171 4.170 4.340 0.001 0.000 0.235 41 R C 2.478 178.817 176.300 0.066 0.000 1.131 41 R CA 1.383 57.526 56.100 0.071 0.000 0.960 41 R CB -0.160 30.255 30.300 0.192 0.000 0.856 41 R HN 0.219 nan 8.270 nan 0.000 0.436 42 R N 0.106 120.636 120.500 0.049 0.000 2.096 42 R HA -0.083 4.258 4.340 0.001 0.000 0.235 42 R C 2.185 178.504 176.300 0.032 0.000 1.127 42 R CA 1.229 57.354 56.100 0.041 0.000 0.968 42 R CB -0.105 30.212 30.300 0.028 0.000 0.861 42 R HN 0.297 nan 8.270 nan 0.000 0.440 43 I N 0.738 121.321 120.570 0.021 0.000 2.233 43 I HA -0.232 3.939 4.170 0.001 0.000 0.243 43 I C 2.321 178.460 176.117 0.037 0.000 1.093 43 I CA 1.068 62.384 61.300 0.027 0.000 1.380 43 I CB -0.910 37.101 38.000 0.019 0.000 1.067 43 I HN 0.200 nan 8.210 nan 0.000 0.413 44 L N -0.093 121.150 121.223 0.033 0.000 2.263 44 L HA -0.215 4.125 4.340 0.001 0.000 0.216 44 L C 2.292 179.199 176.870 0.062 0.000 1.111 44 L CA 1.263 56.129 54.840 0.043 0.000 0.773 44 L CB -0.138 41.951 42.059 0.049 0.000 0.906 44 L HN 0.211 nan 8.230 nan 0.000 0.439 45 L N -2.612 118.649 121.223 0.062 0.000 2.470 45 L HA 0.026 4.367 4.340 0.001 0.000 0.219 45 L C 2.295 179.205 176.870 0.067 0.000 1.071 45 L CA 0.702 55.582 54.840 0.067 0.000 0.850 45 L CB 0.151 42.247 42.059 0.063 0.000 1.040 45 L HN 0.219 nan 8.230 nan 0.000 0.475 46 S N -2.629 113.108 115.700 0.062 0.000 2.502 46 S HA 0.052 4.523 4.470 0.001 0.000 0.228 46 S C 1.780 176.425 174.600 0.075 0.000 1.061 46 S CA 0.446 58.686 58.200 0.067 0.000 0.935 46 S CB 0.126 63.358 63.200 0.054 0.000 0.809 46 S HN 0.204 nan 8.310 nan 0.000 0.510 47 S N 1.614 117.354 115.700 0.068 0.000 2.456 47 S HA 0.382 4.853 4.470 0.001 0.000 0.224 47 S C 0.748 175.384 174.600 0.060 0.000 1.035 47 S CA -0.265 57.978 58.200 0.071 0.000 0.940 47 S CB -0.421 62.826 63.200 0.078 0.000 0.799 47 S HN 0.409 nan 8.310 nan 0.000 0.508 48 I N 4.481 125.084 120.570 0.054 0.000 2.752 48 I HA 0.087 4.257 4.170 0.001 0.000 0.287 48 I C -2.029 174.112 176.117 0.039 0.000 1.188 48 I CA -1.347 59.978 61.300 0.041 0.000 1.427 48 I CB 0.525 38.549 38.000 0.040 0.000 1.365 48 I HN 0.117 nan 8.210 nan 0.000 0.585 49 P HA 0.523 nan 4.420 nan 0.000 0.285 49 P C -0.526 176.747 177.300 -0.046 0.000 1.285 49 P CA -0.225 62.855 63.100 -0.033 0.000 0.854 49 P CB 2.568 34.229 31.700 -0.065 0.000 1.180 50 G N -0.447 108.285 108.800 -0.115 0.000 2.604 50 G HA2 0.598 4.559 3.960 0.001 0.000 0.242 50 G HA3 0.598 4.559 3.960 0.001 0.000 0.242 50 G C -1.279 173.524 174.900 -0.162 0.000 1.208 50 G CA -0.201 44.842 45.100 -0.095 0.000 0.912 50 G HN 0.751 nan 8.290 nan 0.000 0.502 51 T N -2.748 111.785 114.554 -0.036 0.000 2.903 51 T HA 0.917 5.268 4.350 0.001 0.000 0.299 51 T C -0.591 174.239 174.700 0.217 0.000 1.093 51 T CA 0.193 62.297 62.100 0.005 0.000 1.002 51 T CB 1.854 70.548 68.868 -0.291 0.000 1.127 51 T HN 2.312 nan 8.240 nan 0.000 0.488 52 A N 1.274 124.269 122.820 0.291 0.000 2.605 52 A HA 0.634 4.954 4.320 0.001 0.000 0.294 52 A C -0.755 176.882 177.584 0.088 0.000 1.062 52 A CA -0.884 51.234 52.037 0.135 0.000 0.682 52 A CB 1.230 20.220 19.000 -0.017 0.000 1.278 52 A HN 1.160 nan 8.150 nan 0.000 0.410 53 V N 2.225 122.151 119.914 0.020 0.000 2.425 53 V HA 0.164 4.285 4.120 0.001 0.000 0.276 53 V C 1.088 177.191 176.094 0.014 0.000 1.017 53 V CA 1.243 63.558 62.300 0.026 0.000 1.062 53 V CB 0.176 32.015 31.823 0.026 0.000 0.997 53 V HN 0.952 nan 8.190 nan 0.000 0.476 54 T N 2.299 116.867 114.554 0.024 0.000 3.040 54 T HA 0.154 4.505 4.350 0.001 0.000 0.250 54 T C 0.604 175.350 174.700 0.076 0.000 1.058 54 T CA 0.553 62.637 62.100 -0.026 0.000 0.988 54 T CB 0.266 69.058 68.868 -0.127 0.000 0.993 54 T HN 0.603 nan 8.240 nan 0.000 0.519 55 S N 0.040 115.791 115.700 0.084 0.000 2.552 55 S HA 0.637 5.108 4.470 0.001 0.000 0.272 55 S C -1.860 172.805 174.600 0.108 0.000 1.150 55 S CA -0.580 57.684 58.200 0.107 0.000 0.849 55 S CB 1.534 64.795 63.200 0.102 0.000 1.113 55 S HN -0.030 nan 8.310 nan 0.000 0.458 56 V N 3.066 123.048 119.914 0.112 0.000 3.049 56 V HA 0.625 4.745 4.120 0.001 0.000 0.309 56 V C -1.750 174.441 176.094 0.162 0.000 1.148 56 V CA -0.652 61.723 62.300 0.125 0.000 0.990 56 V CB 2.095 33.969 31.823 0.084 0.000 1.039 56 V HN 0.881 nan 8.190 nan 0.000 0.430 57 Y N 4.206 124.522 120.300 0.027 0.000 2.344 57 Y HA 0.609 5.159 4.550 0.001 0.000 0.328 57 Y C -0.770 175.128 175.900 -0.004 0.000 1.067 57 Y CA -0.842 57.262 58.100 0.007 0.000 1.247 57 Y CB 0.960 39.427 38.460 0.011 0.000 1.113 57 Y HN 0.467 nan 8.280 nan 0.000 0.465 58 I N 5.212 125.562 120.570 -0.366 0.000 2.428 58 I HA 0.149 4.320 4.170 0.001 0.000 0.289 58 I C 1.223 176.970 176.117 -0.616 0.000 1.019 58 I CA 0.027 61.131 61.300 -0.326 0.000 1.351 58 I CB 1.412 39.274 38.000 -0.229 0.000 1.412 58 I HN 0.737 nan 8.210 nan 0.000 0.513 59 E N 2.753 122.782 120.200 -0.285 0.000 2.204 59 E HA -0.155 4.196 4.350 0.001 0.000 0.194 59 E C 0.272 176.754 176.600 -0.197 0.000 0.989 59 E CA 1.051 57.348 56.400 -0.170 0.000 0.824 59 E CB 0.383 30.143 29.700 0.100 0.000 0.756 59 E HN 0.577 nan 8.360 nan 0.000 0.477 60 D N 0.173 120.465 120.400 -0.180 0.000 2.379 60 D HA 0.054 4.695 4.640 0.001 0.000 0.208 60 D C 0.174 176.365 176.300 -0.182 0.000 1.065 60 D CA 0.129 54.048 54.000 -0.135 0.000 0.848 60 D CB 0.997 41.746 40.800 -0.085 0.000 0.949 60 D HN -0.094 nan 8.370 nan 0.000 0.509 61 V N 1.758 121.517 119.914 -0.258 0.000 2.583 61 V HA 0.094 4.215 4.120 0.001 0.000 0.287 61 V C 1.297 177.217 176.094 -0.292 0.000 1.051 61 V CA -0.073 62.064 62.300 -0.272 0.000 1.010 61 V CB 1.779 33.444 31.823 -0.263 0.000 0.988 61 V HN -0.096 nan 8.190 nan 0.000 0.478 62 L N 3.587 124.652 121.223 -0.264 0.000 2.433 62 L HA 0.259 4.599 4.340 0.001 0.000 0.200 62 L C 0.991 177.787 176.870 -0.123 0.000 1.059 62 L CA 0.598 55.343 54.840 -0.158 0.000 0.835 62 L CB -0.357 41.664 42.059 -0.062 0.000 1.076 62 L HN 0.829 nan 8.230 nan 0.000 0.481 63 H N -1.379 117.616 119.070 -0.125 0.000 2.651 63 H HA 0.319 4.876 4.556 0.001 0.000 0.353 63 H C 0.043 175.220 175.328 -0.253 0.000 1.178 63 H CA -0.612 55.316 56.048 -0.200 0.000 1.224 63 H CB 1.625 31.267 29.762 -0.200 0.000 1.702 63 H HN 0.061 nan 8.280 nan 0.000 0.550 64 E N 1.225 121.260 120.200 -0.274 0.000 2.268 64 E HA -0.076 4.275 4.350 0.001 0.000 0.195 64 E C 0.208 176.739 176.600 -0.114 0.000 0.995 64 E CA 0.576 56.797 56.400 -0.299 0.000 0.836 64 E CB -0.012 29.428 29.700 -0.434 0.000 0.763 64 E HN 0.613 nan 8.360 nan 0.000 0.491 65 F N 0.767 120.893 119.950 0.294 0.000 2.664 65 F HA 0.176 4.704 4.527 0.001 0.000 0.301 65 F C 0.576 176.501 175.800 0.208 0.000 1.126 65 F CA -0.929 57.211 58.000 0.234 0.000 1.373 65 F CB 0.542 39.647 39.000 0.174 0.000 1.042 65 F HN -0.192 nan 8.300 nan 0.000 0.535 66 S N 0.169 115.933 115.700 0.106 0.000 2.584 66 S HA 0.180 4.651 4.470 0.001 0.000 0.273 66 S C 0.315 174.913 174.600 -0.004 0.000 1.311 66 S CA -0.513 57.636 58.200 -0.084 0.000 1.034 66 S CB 1.532 64.491 63.200 -0.401 0.000 0.939 66 S HN 0.191 nan 8.310 nan 0.000 0.513 67 T N 2.513 117.069 114.554 0.003 0.000 2.758 67 T HA 0.541 4.892 4.350 0.001 0.000 0.285 67 T C -0.414 174.274 174.700 -0.021 0.000 0.981 67 T CA -0.712 61.392 62.100 0.007 0.000 0.965 67 T CB -0.311 68.572 68.868 0.025 0.000 0.927 67 T HN 0.443 nan 8.240 nan 0.000 0.448 68 I N 7.816 128.371 120.570 -0.024 0.000 2.353 68 I HA 0.354 4.524 4.170 0.001 0.000 0.293 68 I C -1.937 174.169 176.117 -0.018 0.000 0.992 68 I CA -2.634 58.645 61.300 -0.034 0.000 1.268 68 I CB 1.672 39.646 38.000 -0.043 0.000 1.387 68 I HN 0.487 nan 8.210 nan 0.000 0.478 69 P HA 0.152 nan 4.420 nan 0.000 0.272 69 P C 0.867 178.161 177.300 -0.010 0.000 1.230 69 P CA 0.207 63.301 63.100 -0.010 0.000 0.788 69 P CB 0.769 32.462 31.700 -0.011 0.000 0.949 70 G N 0.036 108.833 108.800 -0.004 0.000 2.328 70 G HA2 -0.236 3.725 3.960 0.001 0.000 0.256 70 G HA3 -0.236 3.725 3.960 0.001 0.000 0.256 70 G C -0.045 174.855 174.900 0.001 0.000 1.014 70 G CA 0.325 45.423 45.100 -0.003 0.000 0.620 70 G HN 0.573 nan 8.290 nan 0.000 0.530 71 V N 1.810 121.724 119.914 0.000 0.000 2.350 71 V HA 0.425 4.546 4.120 0.001 0.000 0.276 71 V C 1.476 177.581 176.094 0.018 0.000 1.028 71 V CA 0.367 62.671 62.300 0.008 0.000 0.860 71 V CB 1.488 33.310 31.823 -0.003 0.000 0.990 71 V HN 0.430 nan 8.190 nan 0.000 0.453 72 K N 3.703 124.122 120.400 0.031 0.000 2.209 72 K HA -0.033 4.287 4.320 0.001 0.000 0.204 72 K C 0.486 177.108 176.600 0.038 0.000 1.048 72 K CA 1.074 57.381 56.287 0.033 0.000 0.940 72 K CB 0.372 32.896 32.500 0.039 0.000 0.729 72 K HN 0.777 nan 8.250 nan 0.000 0.451 73 E N 2.705 122.934 120.200 0.049 0.000 2.174 73 E HA 0.061 4.412 4.350 0.001 0.000 0.282 73 E C -0.943 175.681 176.600 0.040 0.000 0.992 73 E CA -0.631 55.801 56.400 0.054 0.000 0.803 73 E CB 1.288 31.038 29.700 0.084 0.000 1.090 73 E HN 0.316 nan 8.360 nan 0.000 0.396 74 D N 0.974 121.399 120.400 0.042 0.000 2.357 74 D HA -0.033 4.608 4.640 0.001 0.000 0.242 74 D C 1.130 177.458 176.300 0.046 0.000 1.153 74 D CA -0.623 53.403 54.000 0.043 0.000 0.918 74 D CB 0.776 41.611 40.800 0.057 0.000 1.181 74 D HN 0.079 nan 8.370 nan 0.000 0.435 75 V N 1.222 121.158 119.914 0.037 0.000 2.317 75 V HA -0.275 3.846 4.120 0.001 0.000 0.251 75 V C 2.236 178.366 176.094 0.060 0.000 1.065 75 V CA 1.571 63.887 62.300 0.027 0.000 1.049 75 V CB -0.509 31.311 31.823 -0.006 0.000 0.651 75 V HN 0.581 nan 8.190 nan 0.000 0.450 76 V N -0.574 119.403 119.914 0.104 0.000 2.626 76 V HA -0.253 3.868 4.120 0.001 0.000 0.252 76 V C 2.344 178.491 176.094 0.088 0.000 1.067 76 V CA 2.050 64.425 62.300 0.124 0.000 1.081 76 V CB -0.552 31.375 31.823 0.172 0.000 0.686 76 V HN 0.597 nan 8.190 nan 0.000 0.468 77 E N 0.015 120.259 120.200 0.075 0.000 2.076 77 E HA -0.108 4.243 4.350 0.001 0.000 0.190 77 E C 2.151 178.794 176.600 0.072 0.000 0.979 77 E CA 1.034 57.475 56.400 0.068 0.000 0.807 77 E CB -0.078 29.660 29.700 0.063 0.000 0.761 77 E HN 0.596 nan 8.360 nan 0.000 0.454 78 I N 1.041 121.651 120.570 0.066 0.000 2.142 78 I HA -0.259 3.911 4.170 0.001 0.000 0.240 78 I C 2.371 178.528 176.117 0.066 0.000 1.078 78 I CA 0.926 62.265 61.300 0.064 0.000 1.343 78 I CB -0.577 37.449 38.000 0.043 0.000 1.046 78 I HN 0.217 nan 8.210 nan 0.000 0.405 79 I N -0.385 120.220 120.570 0.058 0.000 2.530 79 I HA -0.242 3.928 4.170 0.001 0.000 0.257 79 I C 2.279 178.432 176.117 0.060 0.000 1.179 79 I CA 1.681 63.016 61.300 0.058 0.000 1.440 79 I CB -0.778 37.252 38.000 0.049 0.000 1.087 79 I HN 0.183 nan 8.210 nan 0.000 0.440 80 L N 0.511 121.772 121.223 0.063 0.000 2.095 80 L HA -0.076 4.265 4.340 0.001 0.000 0.204 80 L C 2.219 179.125 176.870 0.061 0.000 1.080 80 L CA 1.337 56.213 54.840 0.060 0.000 0.759 80 L CB -0.335 41.761 42.059 0.062 0.000 0.914 80 L HN 0.248 nan 8.230 nan 0.000 0.439 81 N N -0.399 118.344 118.700 0.072 0.000 2.166 81 N HA -0.193 4.547 4.740 0.001 0.000 0.186 81 N C 1.732 177.286 175.510 0.074 0.000 1.019 81 N CA 1.167 54.265 53.050 0.080 0.000 0.856 81 N CB -0.160 38.389 38.487 0.102 0.000 0.993 81 N HN 0.223 nan 8.380 nan 0.000 0.426 82 L N 0.747 122.015 121.223 0.075 0.000 2.201 82 L HA -0.112 4.228 4.340 0.001 0.000 0.212 82 L C 1.830 178.724 176.870 0.041 0.000 1.105 82 L CA 1.100 55.982 54.840 0.071 0.000 0.775 82 L CB -0.157 41.954 42.059 0.087 0.000 0.913 82 L HN 0.143 nan 8.230 nan 0.000 0.440 83 K N -0.226 120.196 120.400 0.037 0.000 2.209 83 K HA -0.187 4.134 4.320 0.001 0.000 0.204 83 K C 1.661 178.273 176.600 0.021 0.000 1.048 83 K CA 1.110 57.408 56.287 0.019 0.000 0.940 83 K CB -0.030 32.483 32.500 0.022 0.000 0.729 83 K HN 0.249 nan 8.250 nan 0.000 0.451 84 E N 0.506 120.725 120.200 0.032 0.000 2.478 84 E HA 0.001 4.351 4.350 0.001 0.000 0.194 84 E C -0.361 176.254 176.600 0.025 0.000 1.045 84 E CA -0.189 56.231 56.400 0.032 0.000 0.868 84 E CB 0.315 30.041 29.700 0.042 0.000 0.885 84 E HN 0.027 nan 8.360 nan 0.000 0.505 85 L N 1.178 122.411 121.223 0.016 0.000 2.410 85 L HA 0.180 4.521 4.340 0.001 0.000 0.273 85 L C -0.606 176.246 176.870 -0.030 0.000 1.144 85 L CA -0.114 54.720 54.840 -0.010 0.000 0.863 85 L CB 1.134 43.174 42.059 -0.033 0.000 1.140 85 L HN -0.170 nan 8.230 nan 0.000 0.463 86 V N 7.549 127.443 119.914 -0.035 0.000 2.409 86 V HA 0.732 4.853 4.120 0.001 0.000 0.291 86 V C -0.496 175.549 176.094 -0.081 0.000 1.020 86 V CA -0.041 62.231 62.300 -0.046 0.000 0.848 86 V CB 1.680 33.491 31.823 -0.019 0.000 0.990 86 V HN 0.872 nan 8.190 nan 0.000 0.430 87 V N 4.583 124.421 119.914 -0.126 0.000 3.103 87 V HA 0.869 4.990 4.120 0.001 0.000 0.318 87 V C -0.571 175.377 176.094 -0.243 0.000 1.114 87 V CA -0.987 61.213 62.300 -0.166 0.000 1.020 87 V CB 1.935 33.649 31.823 -0.181 0.000 1.085 87 V HN 1.213 nan 8.190 nan 0.000 0.446 88 R N 1.979 122.343 120.500 -0.226 0.000 2.510 88 R HA 0.612 4.952 4.340 0.001 0.000 0.294 88 R C -1.801 174.405 176.300 -0.157 0.000 1.056 88 R CA -0.510 55.434 56.100 -0.260 0.000 0.918 88 R CB 1.233 31.463 30.300 -0.117 0.000 1.187 88 R HN 0.705 nan 8.270 nan 0.000 0.437 89 F N 2.666 122.606 119.950 -0.018 0.000 2.403 89 F HA 0.455 4.983 4.527 0.001 0.000 0.326 89 F C 0.813 176.605 175.800 -0.014 0.000 1.081 89 F CA -1.321 56.668 58.000 -0.018 0.000 1.041 89 F CB 0.731 39.717 39.000 -0.023 0.000 1.234 89 F HN 0.287 nan 8.300 nan 0.000 0.503 90 L N 0.148 121.500 121.223 0.216 0.000 2.477 90 L HA 0.234 4.575 4.340 0.001 0.000 0.220 90 L C -0.018 176.911 176.870 0.099 0.000 1.106 90 L CA 0.569 55.479 54.840 0.115 0.000 0.851 90 L CB -0.278 41.825 42.059 0.073 0.000 0.994 90 L HN 0.703 nan 8.230 nan 0.000 0.462 91 N N -2.272 116.489 118.700 0.102 0.000 2.484 91 N HA 0.266 5.007 4.740 0.001 0.000 0.269 91 N C -2.248 173.272 175.510 0.016 0.000 1.237 91 N CA -1.327 51.753 53.050 0.050 0.000 0.838 91 N CB 1.959 40.457 38.487 0.018 0.000 1.593 91 N HN -0.418 nan 8.380 nan 0.000 0.485 92 P HA -0.220 nan 4.420 nan 0.000 0.220 92 P C 1.098 178.351 177.300 -0.078 0.000 1.155 92 P CA 1.402 64.488 63.100 -0.024 0.000 0.880 92 P CB 0.187 31.877 31.700 -0.016 0.000 0.790 93 S N -1.628 114.027 115.700 -0.076 0.000 2.423 93 S HA -0.166 4.304 4.470 0.001 0.000 0.238 93 S C 0.769 175.266 174.600 -0.171 0.000 1.028 93 S CA 0.844 58.986 58.200 -0.097 0.000 1.000 93 S CB -0.730 62.427 63.200 -0.072 0.000 0.797 93 S HN -0.052 nan 8.310 nan 0.000 0.487 94 L N 2.069 123.135 121.223 -0.261 0.000 2.352 94 L HA 0.380 4.720 4.340 0.001 0.000 0.272 94 L C 0.927 177.368 176.870 -0.716 0.000 1.109 94 L CA 0.120 54.638 54.840 -0.537 0.000 0.952 94 L CB 1.073 42.702 42.059 -0.717 0.000 1.314 94 L HN 0.183 nan 8.230 nan 0.000 0.427 95 Q N 0.240 119.783 119.800 -0.428 0.000 2.159 95 Q HA 0.092 4.432 4.340 0.001 0.000 0.194 95 Q C 0.607 176.447 176.000 -0.266 0.000 0.968 95 Q CA 0.862 56.496 55.803 -0.281 0.000 0.837 95 Q CB 0.361 29.012 28.738 -0.146 0.000 0.920 95 Q HN 0.538 nan 8.270 nan 0.000 0.485 96 T N 0.361 114.784 114.554 -0.218 0.000 2.833 96 T HA 0.521 4.872 4.350 0.001 0.000 0.297 96 T C -1.019 173.603 174.700 -0.130 0.000 1.015 96 T CA -0.668 61.364 62.100 -0.114 0.000 0.963 96 T CB 0.798 69.636 68.868 -0.050 0.000 0.955 96 T HN -0.097 nan 8.240 nan 0.000 0.449 97 V N 5.308 125.171 119.914 -0.085 0.000 2.435 97 V HA 0.476 4.597 4.120 0.001 0.000 0.290 97 V C 0.544 176.660 176.094 0.038 0.000 1.030 97 V CA -0.747 61.530 62.300 -0.038 0.000 0.881 97 V CB 1.823 33.652 31.823 0.011 0.000 0.983 97 V HN 1.002 nan 8.190 nan 0.000 0.445 98 T N 6.530 121.102 114.554 0.030 0.000 2.781 98 T HA 0.512 4.862 4.350 0.001 0.000 0.305 98 T C -0.283 174.472 174.700 0.091 0.000 1.001 98 T CA -0.332 61.804 62.100 0.060 0.000 0.950 98 T CB 0.517 69.411 68.868 0.043 0.000 0.955 98 T HN 0.208 nan 8.240 nan 0.000 0.471 99 L N 4.019 125.316 121.223 0.124 0.000 2.371 99 L HA 0.497 4.838 4.340 0.001 0.000 0.272 99 L C -0.195 176.895 176.870 0.367 0.000 1.124 99 L CA -0.107 54.858 54.840 0.208 0.000 0.816 99 L CB 0.508 42.579 42.059 0.020 0.000 1.129 99 L HN 0.490 nan 8.230 nan 0.000 0.448 100 L N 4.040 125.469 121.223 0.343 0.000 2.333 100 L HA 0.727 5.068 4.340 0.001 0.000 0.269 100 L C -0.755 176.134 176.870 0.032 0.000 1.010 100 L CA -0.260 54.689 54.840 0.182 0.000 0.818 100 L CB 1.851 43.966 42.059 0.093 0.000 1.306 100 L HN 0.414 nan 8.230 nan 0.000 0.430 101 L N 2.526 123.647 121.223 -0.171 0.000 2.592 101 L HA 0.527 4.868 4.340 0.001 0.000 0.258 101 L C -1.865 174.868 176.870 -0.227 0.000 0.926 101 L CA -0.512 54.116 54.840 -0.355 0.000 0.885 101 L CB 1.935 43.390 42.059 -1.007 0.000 1.380 101 L HN 0.753 nan 8.230 nan 0.000 0.415 102 K N 3.799 124.103 120.400 -0.160 0.000 2.581 102 K HA 0.847 5.168 4.320 0.001 0.000 0.249 102 K C -1.494 175.051 176.600 -0.093 0.000 0.966 102 K CA -0.680 55.542 56.287 -0.108 0.000 0.811 102 K CB 2.450 34.915 32.500 -0.058 0.000 1.223 102 K HN 0.503 nan 8.250 nan 0.000 0.438 103 A N 2.774 125.540 122.820 -0.090 0.000 2.374 103 A HA 0.521 4.842 4.320 0.001 0.000 0.305 103 A C -1.133 176.420 177.584 -0.051 0.000 1.053 103 A CA -0.655 51.340 52.037 -0.070 0.000 0.726 103 A CB 1.452 20.402 19.000 -0.082 0.000 1.229 103 A HN 0.795 nan 8.150 nan 0.000 0.431 104 E N 0.801 120.979 120.200 -0.036 0.000 2.263 104 E HA 0.609 4.960 4.350 0.001 0.000 0.264 104 E C 0.643 177.230 176.600 -0.021 0.000 0.923 104 E CA 0.365 56.749 56.400 -0.027 0.000 0.802 104 E CB 2.012 31.700 29.700 -0.021 0.000 1.228 104 E HN 1.603 nan 8.360 nan 0.000 0.417 105 G N 2.653 111.443 108.800 -0.016 0.000 2.525 105 G HA2 -0.228 3.733 3.960 0.001 0.000 0.248 105 G HA3 -0.228 3.733 3.960 0.001 0.000 0.248 105 G C -2.051 172.845 174.900 -0.008 0.000 1.238 105 G CA -0.385 44.708 45.100 -0.010 0.000 0.926 105 G HN 0.523 nan 8.290 nan 0.000 0.574 106 P HA 0.131 nan 4.420 nan 0.000 0.250 106 P C 0.427 177.729 177.300 0.004 0.000 1.239 106 P CA 1.444 64.545 63.100 0.002 0.000 0.756 106 P CB -0.283 31.420 31.700 0.003 0.000 1.013 107 K N -0.550 119.848 120.400 -0.003 0.000 2.118 107 K HA 0.332 4.652 4.320 0.001 0.000 0.254 107 K C -0.389 176.208 176.600 -0.005 0.000 0.961 107 K CA -0.767 55.519 56.287 -0.002 0.000 0.876 107 K CB 1.496 33.991 32.500 -0.009 0.000 1.077 107 K HN -0.154 nan 8.250 nan 0.000 0.440 108 E N 2.070 122.275 120.200 0.010 0.000 2.159 108 E HA 0.053 4.404 4.350 0.001 0.000 0.272 108 E C -0.545 176.014 176.600 -0.068 0.000 1.138 108 E CA -0.385 56.019 56.400 0.008 0.000 0.915 108 E CB 0.965 30.711 29.700 0.076 0.000 1.028 108 E HN 0.310 nan 8.360 nan 0.000 0.423 109 V N 4.994 124.824 119.914 -0.139 0.000 2.572 109 V HA 0.067 4.188 4.120 0.001 0.000 0.291 109 V C 0.507 176.486 176.094 -0.191 0.000 1.039 109 V CA 0.336 62.544 62.300 -0.152 0.000 1.055 109 V CB 0.579 32.305 31.823 -0.162 0.000 0.969 109 V HN 0.570 nan 8.190 nan 0.000 0.482 110 K N 2.637 122.985 120.400 -0.086 0.000 2.352 110 K HA 0.693 5.013 4.320 0.001 0.000 0.240 110 K C 1.098 177.743 176.600 0.076 0.000 1.017 110 K CA -0.375 55.898 56.287 -0.024 0.000 0.851 110 K CB 1.947 34.455 32.500 0.014 0.000 1.261 110 K HN 0.530 nan 8.250 nan 0.000 0.451 111 A N 1.114 124.021 122.820 0.145 0.000 2.024 111 A HA -0.177 4.144 4.320 0.001 0.000 0.220 111 A C 1.784 179.555 177.584 0.310 0.000 1.164 111 A CA 1.445 53.655 52.037 0.288 0.000 0.643 111 A CB -0.596 18.489 19.000 0.143 0.000 0.806 111 A HN 0.757 nan 8.150 nan 0.000 0.451 112 R N -0.720 119.881 120.500 0.168 0.000 2.307 112 R HA -0.010 4.331 4.340 0.001 0.000 0.199 112 R C 0.010 176.394 176.300 0.140 0.000 1.000 112 R CA 1.235 57.419 56.100 0.140 0.000 1.023 112 R CB -0.519 29.830 30.300 0.081 0.000 0.908 112 R HN 0.210 nan 8.270 nan 0.000 0.473 113 D N 0.645 121.113 120.400 0.114 0.000 2.378 113 D HA 0.022 4.662 4.640 0.001 0.000 0.227 113 D C -0.442 175.864 176.300 0.010 0.000 1.012 113 D CA 0.477 54.491 54.000 0.023 0.000 0.905 113 D CB -0.124 40.642 40.800 -0.057 0.000 0.895 113 D HN 0.101 nan 8.370 nan 0.000 0.532 114 F N 0.981 120.935 119.950 0.007 0.000 2.504 114 F HA 0.126 4.653 4.527 0.001 0.000 0.369 114 F C 0.490 176.300 175.800 0.017 0.000 1.082 114 F CA -1.163 56.846 58.000 0.014 0.000 1.216 114 F CB 0.356 39.369 39.000 0.021 0.000 1.108 114 F HN -0.195 nan 8.300 nan 0.000 0.554 115 L N 4.482 125.812 121.223 0.179 0.000 2.513 115 L HA 0.288 4.629 4.340 0.001 0.000 0.272 115 L C -2.425 174.520 176.870 0.125 0.000 1.187 115 L CA -1.765 53.145 54.840 0.116 0.000 0.895 115 L CB -1.093 41.011 42.059 0.075 0.000 1.147 115 L HN 0.325 nan 8.230 nan 0.000 0.483 116 P HA 0.135 nan 4.420 nan 0.000 0.265 116 P C -0.702 176.636 177.300 0.062 0.000 1.187 116 P CA -0.046 63.097 63.100 0.073 0.000 0.766 116 P CB 0.752 32.485 31.700 0.055 0.000 0.820 117 V N 2.502 122.450 119.914 0.058 0.000 2.604 117 V HA 0.389 4.510 4.120 0.001 0.000 0.305 117 V C 1.236 177.354 176.094 0.041 0.000 1.043 117 V CA -0.162 62.166 62.300 0.047 0.000 0.888 117 V CB 1.233 33.087 31.823 0.051 0.000 0.995 117 V HN 0.701 nan 8.190 nan 0.000 0.429 118 A N 2.861 125.698 122.820 0.029 0.000 1.873 118 A HA -0.237 4.084 4.320 0.001 0.000 0.219 118 A C 1.455 179.058 177.584 0.031 0.000 1.269 118 A CA 2.650 54.701 52.037 0.024 0.000 0.671 118 A CB -0.399 18.608 19.000 0.012 0.000 0.842 118 A HN 0.858 nan 8.150 nan 0.000 0.460 119 D N -1.486 118.934 120.400 0.034 0.000 2.368 119 D HA 0.288 4.929 4.640 0.001 0.000 0.218 119 D C -0.396 175.964 176.300 0.100 0.000 1.112 119 D CA 0.108 54.139 54.000 0.051 0.000 0.834 119 D CB 0.594 41.413 40.800 0.032 0.000 0.953 119 D HN 0.144 nan 8.370 nan 0.000 0.505 120 V N 1.010 120.984 119.914 0.100 0.000 2.581 120 V HA 0.328 4.448 4.120 0.001 0.000 0.303 120 V C -0.686 175.450 176.094 0.070 0.000 1.041 120 V CA -0.611 61.772 62.300 0.138 0.000 0.907 120 V CB 2.354 34.280 31.823 0.171 0.000 0.994 120 V HN 0.050 nan 8.190 nan 0.000 0.442 121 E N 5.749 125.975 120.200 0.043 0.000 2.256 121 E HA 0.510 4.860 4.350 0.001 0.000 0.268 121 E C -1.501 175.087 176.600 -0.021 0.000 0.877 121 E CA -0.724 55.684 56.400 0.013 0.000 0.757 121 E CB 1.944 31.652 29.700 0.013 0.000 1.183 121 E HN 0.638 nan 8.360 nan 0.000 0.418 122 I N 5.570 126.127 120.570 -0.021 0.000 2.297 122 I HA 0.095 4.266 4.170 0.001 0.000 0.291 122 I C 0.995 177.101 176.117 -0.019 0.000 1.033 122 I CA -0.606 60.668 61.300 -0.043 0.000 1.253 122 I CB 1.101 39.070 38.000 -0.052 0.000 1.396 122 I HN 0.712 nan 8.210 nan 0.000 0.476 123 M N 3.677 123.263 119.600 -0.024 0.000 2.562 123 M HA 0.014 4.495 4.480 0.001 0.000 0.257 123 M C 0.767 177.071 176.300 0.007 0.000 1.099 123 M CA 0.827 56.125 55.300 -0.004 0.000 1.099 123 M CB -0.862 31.735 32.600 -0.005 0.000 1.427 123 M HN 0.444 nan 8.290 nan 0.000 0.489 124 N N 1.162 119.862 118.700 0.000 0.000 2.761 124 N HA 0.180 4.920 4.740 0.001 0.000 0.317 124 N C -2.069 173.458 175.510 0.028 0.000 1.546 124 N CA -1.807 51.252 53.050 0.015 0.000 1.015 124 N CB 0.512 39.002 38.487 0.006 0.000 1.343 124 N HN -0.001 nan 8.380 nan 0.000 0.504 125 P HA -0.047 nan 4.420 nan 0.000 0.214 125 P C 0.704 178.040 177.300 0.061 0.000 1.162 125 P CA 1.066 64.197 63.100 0.051 0.000 0.879 125 P CB 0.374 32.100 31.700 0.044 0.000 0.786 126 D N -1.064 119.369 120.400 0.055 0.000 2.363 126 D HA 0.011 4.651 4.640 0.001 0.000 0.226 126 D C 0.385 176.731 176.300 0.077 0.000 1.020 126 D CA -0.161 53.876 54.000 0.062 0.000 0.892 126 D CB -0.707 40.126 40.800 0.056 0.000 0.900 126 D HN -0.031 nan 8.370 nan 0.000 0.531 127 L N 0.003 121.271 121.223 0.076 0.000 2.506 127 L HA 0.185 4.526 4.340 0.001 0.000 0.281 127 L C -0.189 176.749 176.870 0.113 0.000 1.228 127 L CA 0.067 54.964 54.840 0.094 0.000 0.850 127 L CB 0.263 42.370 42.059 0.080 0.000 1.110 127 L HN -0.027 nan 8.230 nan 0.000 0.496 128 H N 3.184 122.285 119.070 0.051 0.000 2.640 128 H HA 0.384 4.941 4.556 0.001 0.000 0.297 128 H C 0.542 175.903 175.328 0.054 0.000 1.073 128 H CA -0.482 55.595 56.048 0.048 0.000 1.305 128 H CB 0.652 30.435 29.762 0.035 0.000 1.404 128 H HN 0.672 nan 8.280 nan 0.000 0.459 129 I N 3.228 123.621 120.570 -0.294 0.000 2.385 129 I HA 0.236 4.406 4.170 0.001 0.000 0.244 129 I C 0.988 176.972 176.117 -0.222 0.000 1.089 129 I CA 1.149 62.360 61.300 -0.148 0.000 1.410 129 I CB -0.764 37.188 38.000 -0.080 0.000 1.117 129 I HN 0.663 nan 8.210 nan 0.000 0.429 130 A N 0.047 122.561 122.820 -0.511 0.000 2.540 130 A HA 0.576 4.896 4.320 0.001 0.000 0.291 130 A C -0.708 176.825 177.584 -0.085 0.000 1.083 130 A CA -0.210 51.743 52.037 -0.141 0.000 0.650 130 A CB 0.861 19.832 19.000 -0.049 0.000 1.292 130 A HN 0.156 nan 8.150 nan 0.000 0.435 131 T N -0.405 114.225 114.554 0.128 0.000 2.833 131 T HA 0.629 4.980 4.350 0.001 0.000 0.297 131 T C -1.052 173.678 174.700 0.050 0.000 1.015 131 T CA -0.352 61.820 62.100 0.119 0.000 0.963 131 T CB 0.266 69.233 68.868 0.163 0.000 0.955 131 T HN 0.480 nan 8.240 nan 0.000 0.449 132 L N 3.711 124.946 121.223 0.021 0.000 2.296 132 L HA 0.443 4.784 4.340 0.001 0.000 0.286 132 L C 1.571 178.447 176.870 0.010 0.000 1.023 132 L CA -0.358 54.486 54.840 0.006 0.000 0.812 132 L CB 1.494 43.545 42.059 -0.013 0.000 1.223 132 L HN 0.874 nan 8.230 nan 0.000 0.421 133 E N 3.011 123.216 120.200 0.009 0.000 2.022 133 E HA 0.083 4.434 4.350 0.001 0.000 0.190 133 E C -0.350 176.253 176.600 0.004 0.000 0.973 133 E CA 0.632 57.037 56.400 0.009 0.000 0.816 133 E CB 0.445 30.151 29.700 0.009 0.000 0.781 133 E HN 0.639 nan 8.360 nan 0.000 0.456 134 E N -1.856 118.345 120.200 0.001 0.000 2.400 134 E HA 0.324 4.675 4.350 0.001 0.000 0.285 134 E C -1.035 175.562 176.600 -0.004 0.000 1.005 134 E CA 0.033 56.432 56.400 -0.002 0.000 0.816 134 E CB 1.813 31.513 29.700 -0.000 0.000 1.220 134 E HN 0.483 nan 8.360 nan 0.000 0.426 135 G N 1.756 110.552 108.800 -0.006 0.000 2.225 135 G HA2 -0.257 3.704 3.960 0.001 0.000 0.267 135 G HA3 -0.257 3.704 3.960 0.001 0.000 0.267 135 G C 0.315 175.209 174.900 -0.010 0.000 1.024 135 G CA 0.235 45.331 45.100 -0.007 0.000 0.784 135 G HN 0.590 nan 8.290 nan 0.000 0.507 136 G N -0.038 108.755 108.800 -0.012 0.000 2.391 136 G HA2 0.547 4.507 3.960 0.001 0.000 0.305 136 G HA3 0.547 4.507 3.960 0.001 0.000 0.305 136 G C 0.271 175.157 174.900 -0.022 0.000 1.072 136 G CA -0.607 44.484 45.100 -0.015 0.000 1.016 136 G HN 0.418 nan 8.290 nan 0.000 0.418 137 R N 1.615 122.100 120.500 -0.026 0.000 2.368 137 R HA 0.529 4.870 4.340 0.001 0.000 0.302 137 R C -1.373 174.903 176.300 -0.041 0.000 1.002 137 R CA -0.852 55.230 56.100 -0.031 0.000 0.929 137 R CB 1.952 32.236 30.300 -0.027 0.000 1.073 137 R HN 0.359 nan 8.270 nan 0.000 0.464 138 L N 3.399 124.594 121.223 -0.047 0.000 2.661 138 L HA 0.281 4.622 4.340 0.001 0.000 0.263 138 L C -1.719 175.113 176.870 -0.063 0.000 0.956 138 L CA -0.425 54.379 54.840 -0.060 0.000 0.918 138 L CB 1.523 43.538 42.059 -0.072 0.000 1.280 138 L HN 0.579 nan 8.230 nan 0.000 0.416 139 N N 5.717 124.388 118.700 -0.050 0.000 2.577 139 N HA 0.657 5.397 4.740 0.001 0.000 0.275 139 N C -1.284 174.229 175.510 0.005 0.000 1.091 139 N CA -0.447 52.587 53.050 -0.026 0.000 0.843 139 N CB 1.035 39.521 38.487 -0.001 0.000 1.295 139 N HN 0.646 nan 8.380 nan 0.000 0.530 140 M N 0.366 119.959 119.600 -0.012 0.000 2.591 140 M HA 0.652 5.132 4.480 0.001 0.000 0.306 140 M C -1.369 174.987 176.300 0.093 0.000 1.190 140 M CA -0.526 54.803 55.300 0.049 0.000 0.889 140 M CB 2.536 35.137 32.600 0.002 0.000 1.728 140 M HN 0.132 nan 8.290 nan 0.000 0.458 141 E N 2.539 122.848 120.200 0.182 0.000 2.186 141 E HA 0.448 4.799 4.350 0.001 0.000 0.255 141 E C -1.104 175.615 176.600 0.198 0.000 0.881 141 E CA -0.845 55.661 56.400 0.178 0.000 0.752 141 E CB 2.619 32.400 29.700 0.136 0.000 1.176 141 E HN 0.637 nan 8.360 nan 0.000 0.421 142 V N 1.703 121.762 119.914 0.242 0.000 2.357 142 V HA 0.471 4.592 4.120 0.001 0.000 0.284 142 V C -0.191 175.988 176.094 0.142 0.000 1.018 142 V CA -0.899 61.527 62.300 0.210 0.000 0.841 142 V CB 1.329 33.326 31.823 0.289 0.000 0.991 142 V HN 0.620 nan 8.190 nan 0.000 0.437 143 R N 4.347 124.911 120.500 0.107 0.000 2.389 143 R HA 0.668 5.009 4.340 0.001 0.000 0.295 143 R C -1.159 175.189 176.300 0.080 0.000 1.075 143 R CA -0.279 55.870 56.100 0.081 0.000 1.005 143 R CB 1.407 31.746 30.300 0.064 0.000 0.987 143 R HN 0.741 nan 8.270 nan 0.000 0.452 144 V N 4.283 124.257 119.914 0.100 0.000 2.628 144 V HA 0.395 4.516 4.120 0.001 0.000 0.306 144 V C -0.733 175.493 176.094 0.220 0.000 1.045 144 V CA -0.624 61.764 62.300 0.147 0.000 0.905 144 V CB 2.070 33.990 31.823 0.161 0.000 0.997 144 V HN 0.888 nan 8.190 nan 0.000 0.436 145 D N 1.388 121.939 120.400 0.252 0.000 2.559 145 D HA 0.561 5.201 4.640 0.001 0.000 0.250 145 D C -0.718 175.710 176.300 0.214 0.000 1.135 145 D CA -0.722 53.427 54.000 0.249 0.000 0.955 145 D CB 1.798 42.685 40.800 0.145 0.000 1.442 145 D HN 0.524 nan 8.370 nan 0.000 0.471 146 R N 0.626 121.179 120.500 0.087 0.000 2.337 146 R HA 0.744 5.084 4.340 0.001 0.000 0.319 146 R C -0.603 175.404 176.300 -0.489 0.000 0.954 146 R CA -0.437 55.577 56.100 -0.144 0.000 0.840 146 R CB 0.729 31.148 30.300 0.199 0.000 1.164 146 R HN 0.546 nan 8.270 nan 0.000 0.472 147 G N 1.701 109.775 108.800 -1.210 0.000 2.947 147 G HA2 0.560 4.521 3.960 0.001 0.000 0.293 147 G HA3 0.560 4.521 3.960 0.001 0.000 0.293 147 G C -1.581 172.791 174.900 -0.880 0.000 1.243 147 G CA -0.431 43.959 45.100 -1.185 0.000 0.802 147 G HN 0.366 nan 8.290 nan 0.000 0.560 148 V N -0.093 119.653 119.914 -0.280 0.000 2.841 148 V HA 0.812 4.933 4.120 0.001 0.000 0.310 148 V C 0.892 177.220 176.094 0.390 0.000 1.090 148 V CA 0.557 62.917 62.300 0.099 0.000 0.930 148 V CB 0.736 32.591 31.823 0.052 0.000 1.014 148 V HN 2.361 nan 8.190 nan 0.000 0.425 149 G N 2.799 111.810 108.800 0.352 0.000 2.553 149 G HA2 -0.246 3.715 3.960 0.001 0.000 0.242 149 G HA3 -0.246 3.715 3.960 0.001 0.000 0.242 149 G C -0.984 174.081 174.900 0.275 0.000 1.277 149 G CA 0.526 45.801 45.100 0.293 0.000 0.910 149 G HN 1.489 nan 8.290 nan 0.000 0.576 150 Y N -0.083 120.260 120.300 0.072 0.000 2.335 150 Y HA 0.610 5.161 4.550 0.002 0.000 0.338 150 Y C -0.111 175.780 175.900 -0.014 0.000 0.977 150 Y CA -0.747 57.339 58.100 -0.023 0.000 1.114 150 Y CB 1.848 40.304 38.460 -0.007 0.000 1.182 150 Y HN 0.589 nan 8.280 nan 0.000 0.463 151 V N 8.879 128.467 119.914 -0.542 0.000 2.447 151 V HA 0.345 4.466 4.120 0.001 0.000 0.292 151 V C -2.393 173.448 176.094 -0.423 0.000 1.021 151 V CA -2.143 59.993 62.300 -0.274 0.000 0.850 151 V CB 1.490 33.293 31.823 -0.033 0.000 1.005 151 V HN 0.732 nan 8.190 nan 0.000 0.426 152 P HA 0.071 nan 4.420 nan 0.000 0.266 152 P C 0.849 178.000 177.300 -0.248 0.000 1.195 152 P CA 0.242 63.228 63.100 -0.190 0.000 0.768 152 P CB 0.894 32.617 31.700 0.037 0.000 0.838 153 A N 3.620 126.284 122.820 -0.260 0.000 2.032 153 A HA -0.245 4.076 4.320 0.001 0.000 0.221 153 A C 1.684 178.997 177.584 -0.452 0.000 1.165 153 A CA 1.795 53.568 52.037 -0.441 0.000 0.645 153 A CB -0.955 17.926 19.000 -0.198 0.000 0.807 153 A HN 0.617 nan 8.150 nan 0.000 0.453 154 E N -0.520 119.544 120.200 -0.228 0.000 2.208 154 E HA -0.073 4.278 4.350 0.001 0.000 0.193 154 E C 1.979 178.498 176.600 -0.135 0.000 0.988 154 E CA 1.063 57.378 56.400 -0.143 0.000 0.828 154 E CB -0.042 29.625 29.700 -0.056 0.000 0.763 154 E HN 0.614 nan 8.360 nan 0.000 0.478 155 K N 0.125 120.441 120.400 -0.140 0.000 2.076 155 K HA -0.098 4.222 4.320 0.001 0.000 0.204 155 K C 2.233 178.822 176.600 -0.018 0.000 1.051 155 K CA 1.309 57.568 56.287 -0.046 0.000 0.949 155 K CB 0.028 32.537 32.500 0.015 0.000 0.726 155 K HN 0.396 nan 8.250 nan 0.000 0.443 156 H N -1.229 117.840 119.070 -0.002 0.000 2.273 156 H HA 0.126 4.683 4.556 0.001 0.000 0.311 156 H C 0.622 175.956 175.328 0.011 0.000 1.057 156 H CA 1.017 57.072 56.048 0.012 0.000 1.360 156 H CB -0.551 29.222 29.762 0.018 0.000 1.414 156 H HN 0.188 nan 8.280 nan 0.000 0.516 157 G N 2.640 111.388 108.800 -0.086 0.000 3.402 157 G HA2 -0.115 3.846 3.960 0.001 0.000 0.686 157 G HA3 -0.115 3.846 3.960 0.001 0.000 0.686 157 G C -0.804 174.191 174.900 0.159 0.000 0.983 157 G CA -0.102 45.005 45.100 0.012 0.000 0.821 157 G HN 0.356 nan 8.290 nan 0.000 0.500 158 I N 1.658 122.321 120.570 0.155 0.000 2.664 158 I HA 0.543 4.713 4.170 0.001 0.000 0.308 158 I C 1.074 177.239 176.117 0.080 0.000 0.984 158 I CA -0.906 60.477 61.300 0.138 0.000 1.213 158 I CB 1.821 39.910 38.000 0.149 0.000 1.379 158 I HN 0.654 nan 8.210 nan 0.000 0.501 159 K N 1.631 122.068 120.400 0.062 0.000 2.619 159 K HA 0.138 4.459 4.320 0.001 0.000 0.201 159 K C 0.245 176.858 176.600 0.023 0.000 1.090 159 K CA -0.201 56.110 56.287 0.039 0.000 1.063 159 K CB 0.646 33.166 32.500 0.033 0.000 0.810 159 K HN 0.354 nan 8.250 nan 0.000 0.506 160 D N 1.526 121.941 120.400 0.025 0.000 2.106 160 D HA -0.104 4.536 4.640 0.001 0.000 0.194 160 D C 0.343 176.618 176.300 -0.042 0.000 0.988 160 D CA 1.395 55.391 54.000 -0.007 0.000 0.845 160 D CB 0.262 41.062 40.800 0.000 0.000 0.990 160 D HN 0.026 nan 8.370 nan 0.000 0.448 161 R N -0.146 120.332 120.500 -0.036 0.000 2.599 161 R HA 0.320 4.661 4.340 0.001 0.000 0.295 161 R C 1.377 177.719 176.300 0.071 0.000 0.963 161 R CA -0.376 55.684 56.100 -0.067 0.000 0.883 161 R CB 1.729 31.803 30.300 -0.376 0.000 1.171 161 R HN 0.080 nan 8.270 nan 0.000 0.450 162 I N 0.662 121.271 120.570 0.064 0.000 2.315 162 I HA -0.264 3.907 4.170 0.001 0.000 0.251 162 I C 0.482 176.670 176.117 0.118 0.000 1.125 162 I CA 1.762 63.109 61.300 0.078 0.000 1.392 162 I CB -0.100 37.934 38.000 0.057 0.000 1.065 162 I HN 0.600 nan 8.210 nan 0.000 0.424 163 N N 1.068 119.901 118.700 0.220 0.000 2.270 163 N HA 0.359 5.100 4.740 0.001 0.000 0.198 163 N C 0.455 176.045 175.510 0.132 0.000 1.117 163 N CA 0.165 53.309 53.050 0.158 0.000 0.845 163 N CB 0.335 38.901 38.487 0.132 0.000 0.980 163 N HN 0.527 nan 8.380 nan 0.000 0.486 164 A N 1.068 124.043 122.820 0.259 0.000 2.313 164 A HA 0.527 4.848 4.320 0.001 0.000 0.261 164 A C 0.018 177.647 177.584 0.076 0.000 1.090 164 A CA -0.324 51.842 52.037 0.215 0.000 0.807 164 A CB 0.150 19.302 19.000 0.254 0.000 1.055 164 A HN 0.318 nan 8.150 nan 0.000 0.492 165 I N -1.359 119.238 120.570 0.045 0.000 2.466 165 I HA 0.521 4.692 4.170 0.001 0.000 0.289 165 I C -2.934 173.201 176.117 0.030 0.000 1.026 165 I CA -2.530 58.771 61.300 0.001 0.000 1.078 165 I CB 1.984 39.950 38.000 -0.056 0.000 1.249 165 I HN 0.232 nan 8.210 nan 0.000 0.429 166 P HA 0.249 nan 4.420 nan 0.000 0.272 166 P C -0.732 176.596 177.300 0.045 0.000 1.230 166 P CA -0.191 62.950 63.100 0.069 0.000 0.788 166 P CB 1.020 32.709 31.700 -0.018 0.000 0.949 167 V N -1.099 118.881 119.914 0.110 0.000 3.040 167 V HA 0.436 4.556 4.120 0.001 0.000 0.312 167 V C -0.477 175.641 176.094 0.039 0.000 1.115 167 V CA -1.079 61.252 62.300 0.051 0.000 0.998 167 V CB 1.891 33.742 31.823 0.046 0.000 1.042 167 V HN 0.325 nan 8.190 nan 0.000 0.433 168 D N 1.791 122.162 120.400 -0.048 0.000 2.414 168 D HA 0.451 5.092 4.640 0.001 0.000 0.242 168 D C 0.197 176.330 176.300 -0.280 0.000 1.129 168 D CA 0.270 54.163 54.000 -0.179 0.000 0.885 168 D CB 1.575 42.277 40.800 -0.163 0.000 1.198 168 D HN 0.976 nan 8.370 nan 0.000 0.437 169 A N 1.605 124.115 122.820 -0.517 0.000 2.252 169 A HA 0.448 4.769 4.320 0.001 0.000 0.309 169 A C -0.098 177.014 177.584 -0.786 0.000 1.285 169 A CA -0.746 50.817 52.037 -0.790 0.000 0.900 169 A CB 0.350 18.720 19.000 -1.050 0.000 1.157 169 A HN 0.345 nan 8.150 nan 0.000 0.536 170 V N 1.717 121.309 119.914 -0.536 0.000 2.250 170 V HA 0.359 4.479 4.120 0.001 0.000 0.268 170 V C 0.019 176.092 176.094 -0.035 0.000 1.043 170 V CA -0.256 61.932 62.300 -0.186 0.000 0.814 170 V CB -0.690 31.108 31.823 -0.041 0.000 1.072 170 V HN 0.765 nan 8.190 nan 0.000 0.451 171 F N 0.892 120.861 119.950 0.031 0.000 2.383 171 F HA 0.235 4.762 4.527 0.001 0.000 0.287 171 F C 1.922 177.738 175.800 0.026 0.000 1.069 171 F CA 0.382 58.391 58.000 0.016 0.000 1.402 171 F CB -0.134 38.875 39.000 0.016 0.000 1.116 171 F HN 0.472 nan 8.300 nan 0.000 0.549 172 S N 1.796 117.633 115.700 0.228 0.000 2.546 172 S HA 0.017 4.488 4.470 0.001 0.000 0.290 172 S C -1.594 173.072 174.600 0.110 0.000 1.290 172 S CA -0.901 57.386 58.200 0.145 0.000 1.069 172 S CB 0.761 64.034 63.200 0.122 0.000 0.846 172 S HN -0.110 nan 8.310 nan 0.000 0.495 173 P HA 0.096 nan 4.420 nan 0.000 0.227 173 P C -0.479 176.870 177.300 0.081 0.000 1.161 173 P CA 0.178 63.318 63.100 0.067 0.000 0.788 173 P CB 0.133 31.859 31.700 0.043 0.000 0.822 174 V N 1.257 121.224 119.914 0.089 0.000 2.470 174 V HA 0.123 4.243 4.120 0.001 0.000 0.276 174 V C 1.641 177.800 176.094 0.109 0.000 1.040 174 V CA 0.307 62.672 62.300 0.109 0.000 1.008 174 V CB 0.932 32.816 31.823 0.102 0.000 0.990 174 V HN 0.029 nan 8.190 nan 0.000 0.477 175 R N 2.981 123.560 120.500 0.133 0.000 2.105 175 R HA 0.215 4.555 4.340 0.001 0.000 0.214 175 R C 0.626 176.956 176.300 0.050 0.000 1.091 175 R CA 0.498 56.649 56.100 0.084 0.000 1.007 175 R CB 0.374 30.720 30.300 0.076 0.000 0.912 175 R HN 0.832 nan 8.270 nan 0.000 0.450 176 R N -0.878 119.691 120.500 0.116 0.000 2.604 176 R HA 0.352 4.693 4.340 0.001 0.000 0.261 176 R C -1.694 174.771 176.300 0.276 0.000 1.080 176 R CA -0.724 55.407 56.100 0.052 0.000 0.917 176 R CB 1.352 31.511 30.300 -0.235 0.000 1.252 176 R HN -0.186 nan 8.270 nan 0.000 0.456 177 V N 1.108 121.151 119.914 0.214 0.000 2.769 177 V HA 0.950 5.071 4.120 0.001 0.000 0.312 177 V C -0.462 175.818 176.094 0.310 0.000 1.058 177 V CA -0.336 62.153 62.300 0.315 0.000 0.952 177 V CB 1.729 33.687 31.823 0.225 0.000 1.019 177 V HN 1.018 nan 8.190 nan 0.000 0.445 178 A N 3.883 126.951 122.820 0.413 0.000 2.491 178 A HA 0.834 5.154 4.320 0.001 0.000 0.293 178 A C -1.264 176.547 177.584 0.380 0.000 1.047 178 A CA -0.451 51.786 52.037 0.333 0.000 0.735 178 A CB 1.252 20.473 19.000 0.368 0.000 1.281 178 A HN 1.288 nan 8.150 nan 0.000 0.398 179 F N 0.634 120.663 119.950 0.132 0.000 2.547 179 F HA 0.769 5.296 4.527 0.000 0.000 0.316 179 F C -0.524 175.333 175.800 0.095 0.000 1.121 179 F CA -0.674 57.397 58.000 0.117 0.000 0.911 179 F CB 1.729 40.791 39.000 0.103 0.000 1.179 179 F HN 0.492 nan 8.300 nan 0.000 0.443 180 Q N 3.477 123.404 119.800 0.212 0.000 2.312 180 Q HA 0.578 4.919 4.340 0.001 0.000 0.263 180 Q C -1.228 174.877 176.000 0.175 0.000 0.995 180 Q CA -1.177 54.683 55.803 0.095 0.000 0.853 180 Q CB 3.137 31.928 28.738 0.090 0.000 1.300 180 Q HN 0.700 nan 8.270 nan 0.000 0.448 181 V N 2.936 122.921 119.914 0.118 0.000 2.250 181 V HA 0.153 4.274 4.120 0.001 0.000 0.268 181 V C -0.108 176.039 176.094 0.088 0.000 1.043 181 V CA -0.513 61.873 62.300 0.143 0.000 0.814 181 V CB 0.596 32.520 31.823 0.168 0.000 1.072 181 V HN 0.721 nan 8.190 nan 0.000 0.451 182 E N 2.374 122.622 120.200 0.081 0.000 2.202 182 E HA 0.484 4.835 4.350 0.001 0.000 0.272 182 E C -1.117 175.517 176.600 0.058 0.000 0.951 182 E CA -0.990 55.444 56.400 0.058 0.000 0.813 182 E CB 1.680 31.409 29.700 0.048 0.000 1.151 182 E HN 0.474 nan 8.360 nan 0.000 0.398 183 D N 1.486 121.915 120.400 0.047 0.000 2.378 183 D HA 0.057 4.698 4.640 0.001 0.000 0.238 183 D C -0.129 176.195 176.300 0.039 0.000 1.180 183 D CA 0.496 54.523 54.000 0.044 0.000 0.895 183 D CB 1.320 42.141 40.800 0.036 0.000 1.192 183 D HN 0.468 nan 8.370 nan 0.000 0.438 184 T N -0.785 113.792 114.554 0.037 0.000 2.903 184 T HA 0.367 4.718 4.350 0.001 0.000 0.299 184 T C -0.931 173.784 174.700 0.025 0.000 1.093 184 T CA -1.047 61.071 62.100 0.030 0.000 1.002 184 T CB 1.724 70.611 68.868 0.032 0.000 1.127 184 T HN 0.442 nan 8.240 nan 0.000 0.488 185 R N 4.061 124.573 120.500 0.019 0.000 2.255 185 R HA 0.662 5.003 4.340 0.001 0.000 0.326 185 R C -1.552 174.756 176.300 0.013 0.000 0.986 185 R CA -0.693 55.416 56.100 0.016 0.000 0.847 185 R CB 0.697 31.005 30.300 0.013 0.000 1.111 185 R HN 0.620 nan 8.270 nan 0.000 0.452 186 L N 6.060 127.291 121.223 0.012 0.000 2.372 186 L HA 0.379 4.720 4.340 0.001 0.000 0.273 186 L C 0.916 177.790 176.870 0.008 0.000 0.989 186 L CA 0.100 54.946 54.840 0.009 0.000 0.841 186 L CB 1.598 43.662 42.059 0.009 0.000 1.225 186 L HN 1.035 nan 8.230 nan 0.000 0.414 187 G N 3.158 111.961 108.800 0.006 0.000 2.714 187 G HA2 -0.460 3.500 3.960 0.001 0.000 0.368 187 G HA3 -0.460 3.500 3.960 0.001 0.000 0.368 187 G C 0.742 175.646 174.900 0.006 0.000 1.034 187 G CA 1.474 46.577 45.100 0.005 0.000 0.867 187 G HN 0.692 nan 8.290 nan 0.000 0.751 188 Q N -1.132 118.672 119.800 0.006 0.000 2.089 188 Q HA 0.129 4.470 4.340 0.001 0.000 0.195 188 Q C 1.372 177.377 176.000 0.009 0.000 0.963 188 Q CA 0.421 56.228 55.803 0.007 0.000 0.834 188 Q CB 0.152 28.893 28.738 0.006 0.000 0.906 188 Q HN 0.237 nan 8.270 nan 0.000 0.452 189 R N 0.428 120.934 120.500 0.010 0.000 2.265 189 R HA 0.175 4.515 4.340 0.001 0.000 0.319 189 R C 0.484 176.794 176.300 0.016 0.000 1.006 189 R CA 0.123 56.231 56.100 0.013 0.000 0.880 189 R CB 1.354 31.663 30.300 0.015 0.000 1.077 189 R HN 0.231 nan 8.270 nan 0.000 0.454 190 T N 0.287 114.852 114.554 0.018 0.000 2.894 190 T HA -0.096 4.254 4.350 0.001 0.000 0.258 190 T C 0.492 175.207 174.700 0.026 0.000 1.043 190 T CA 0.436 62.548 62.100 0.020 0.000 1.141 190 T CB -0.111 68.768 68.868 0.018 0.000 0.873 190 T HN 0.633 nan 8.240 nan 0.000 0.449 191 D N 3.259 123.676 120.400 0.028 0.000 2.402 191 D HA 0.078 4.719 4.640 0.001 0.000 0.268 191 D C -0.353 175.973 176.300 0.043 0.000 1.294 191 D CA 0.437 54.459 54.000 0.037 0.000 0.945 191 D CB 0.063 40.886 40.800 0.039 0.000 1.112 191 D HN 0.353 nan 8.370 nan 0.000 0.517 192 L N 1.601 122.853 121.223 0.048 0.000 2.472 192 L HA 0.333 4.674 4.340 0.001 0.000 0.260 192 L C -0.882 176.028 176.870 0.068 0.000 0.963 192 L CA -1.116 53.756 54.840 0.053 0.000 0.829 192 L CB 2.207 44.290 42.059 0.039 0.000 1.348 192 L HN 0.142 nan 8.230 nan 0.000 0.408 193 D N 1.544 121.996 120.400 0.086 0.000 2.168 193 D HA 0.409 5.050 4.640 0.001 0.000 0.246 193 D C -0.576 175.783 176.300 0.099 0.000 1.050 193 D CA -0.310 53.754 54.000 0.107 0.000 0.857 193 D CB 2.042 42.933 40.800 0.152 0.000 1.169 193 D HN 0.258 nan 8.370 nan 0.000 0.453 194 K N 2.729 123.190 120.400 0.102 0.000 2.483 194 K HA 0.400 4.720 4.320 0.001 0.000 0.256 194 K C -1.624 175.053 176.600 0.128 0.000 0.961 194 K CA -0.872 55.474 56.287 0.097 0.000 0.873 194 K CB 0.852 33.397 32.500 0.074 0.000 1.107 194 K HN 0.276 nan 8.250 nan 0.000 0.432 195 L N 4.284 125.591 121.223 0.139 0.000 2.272 195 L HA 0.444 4.784 4.340 0.001 0.000 0.289 195 L C -0.795 176.174 176.870 0.165 0.000 1.032 195 L CA 0.291 55.237 54.840 0.177 0.000 0.810 195 L CB 1.523 43.675 42.059 0.155 0.000 1.205 195 L HN 0.660 nan 8.230 nan 0.000 0.422 196 T N 5.996 120.665 114.554 0.192 0.000 2.963 196 T HA 0.527 4.878 4.350 0.001 0.000 0.328 196 T C -0.641 174.200 174.700 0.235 0.000 1.048 196 T CA -0.684 61.519 62.100 0.173 0.000 1.033 196 T CB -0.082 68.854 68.868 0.112 0.000 1.010 196 T HN 0.639 nan 8.240 nan 0.000 0.469 197 L N 2.782 124.161 121.223 0.259 0.000 2.289 197 L HA 0.755 5.095 4.340 0.001 0.000 0.285 197 L C 0.114 177.148 176.870 0.275 0.000 1.049 197 L CA -1.309 53.707 54.840 0.293 0.000 0.804 197 L CB 0.955 43.147 42.059 0.222 0.000 1.195 197 L HN 0.474 nan 8.230 nan 0.000 0.428 198 R N 3.733 124.361 120.500 0.214 0.000 2.294 198 R HA 0.713 5.054 4.340 0.001 0.000 0.319 198 R C -1.236 174.986 176.300 -0.131 0.000 0.984 198 R CA -0.740 55.330 56.100 -0.050 0.000 0.861 198 R CB 1.651 31.767 30.300 -0.307 0.000 1.104 198 R HN 0.467 nan 8.270 nan 0.000 0.451 199 I N 2.165 122.615 120.570 -0.201 0.000 2.474 199 I HA 0.368 4.539 4.170 0.001 0.000 0.294 199 I C -0.432 175.547 176.117 -0.229 0.000 1.005 199 I CA -0.592 60.705 61.300 -0.006 0.000 1.113 199 I CB 1.380 39.458 38.000 0.131 0.000 1.289 199 I HN 0.444 nan 8.210 nan 0.000 0.436 200 W N 4.238 125.514 121.300 -0.040 0.000 2.606 200 W HA 0.641 5.301 4.660 0.000 0.000 0.332 200 W C -0.717 175.812 176.519 0.016 0.000 1.052 200 W CA -0.578 56.736 57.345 -0.051 0.000 1.223 200 W CB 2.429 31.819 29.460 -0.117 0.000 1.383 200 W HN 0.270 nan 8.180 nan 0.000 0.524 201 T N 0.834 115.521 114.554 0.221 0.000 2.933 201 T HA 0.011 4.362 4.350 0.001 0.000 0.305 201 T C 0.854 175.628 174.700 0.124 0.000 1.092 201 T CA -0.603 61.587 62.100 0.149 0.000 1.008 201 T CB 1.939 70.875 68.868 0.113 0.000 1.102 201 T HN 0.475 nan 8.240 nan 0.000 0.469 202 D N 0.831 121.287 120.400 0.094 0.000 2.311 202 D HA -0.017 4.623 4.640 0.001 0.000 0.212 202 D C 1.482 177.815 176.300 0.054 0.000 0.972 202 D CA 1.413 55.455 54.000 0.071 0.000 0.887 202 D CB -0.076 40.755 40.800 0.052 0.000 0.915 202 D HN 0.993 nan 8.370 nan 0.000 0.497 203 G N -0.219 108.613 108.800 0.053 0.000 2.352 203 G HA2 -0.324 3.636 3.960 0.001 0.000 0.204 203 G HA3 -0.324 3.636 3.960 0.001 0.000 0.204 203 G C 1.126 176.034 174.900 0.013 0.000 1.004 203 G CA 0.666 45.788 45.100 0.037 0.000 0.648 203 G HN 0.396 nan 8.290 nan 0.000 0.491 204 S N -0.273 115.425 115.700 -0.003 0.000 2.369 204 S HA 0.053 4.524 4.470 0.001 0.000 0.225 204 S C 1.657 176.245 174.600 -0.019 0.000 1.043 204 S CA 2.984 61.162 58.200 -0.037 0.000 1.074 204 S CB -0.473 62.695 63.200 -0.054 0.000 0.962 204 S HN 1.851 nan 8.310 nan 0.000 0.433 205 V N -1.758 118.160 119.914 0.006 0.000 3.284 205 V HA 0.767 4.888 4.120 0.001 0.000 0.309 205 V C 0.067 176.188 176.094 0.044 0.000 1.190 205 V CA -0.502 61.810 62.300 0.020 0.000 1.038 205 V CB 1.309 33.143 31.823 0.020 0.000 1.198 205 V HN 0.225 nan 8.190 nan 0.000 0.465 206 T N 0.231 114.819 114.554 0.056 0.000 2.940 206 T HA 0.578 4.928 4.350 0.001 0.000 0.288 206 T C -2.067 172.700 174.700 0.112 0.000 1.033 206 T CA -1.489 60.660 62.100 0.082 0.000 1.033 206 T CB 1.716 70.634 68.868 0.083 0.000 1.079 206 T HN 0.714 nan 8.240 nan 0.000 0.496 207 P HA -0.108 nan 4.420 nan 0.000 0.216 207 P C 1.555 178.995 177.300 0.233 0.000 1.157 207 P CA 0.614 63.854 63.100 0.234 0.000 0.880 207 P CB 0.073 31.979 31.700 0.342 0.000 0.791 208 L N 0.257 121.710 121.223 0.384 0.000 1.994 208 L HA -0.176 4.164 4.340 0.001 0.000 0.208 208 L C 2.098 179.020 176.870 0.086 0.000 1.071 208 L CA 1.942 56.973 54.840 0.318 0.000 0.745 208 L CB -1.559 40.722 42.059 0.371 0.000 0.892 208 L HN -0.039 nan 8.230 nan 0.000 0.431 209 E N -0.371 119.882 120.200 0.087 0.000 2.070 209 E HA -0.296 4.055 4.350 0.001 0.000 0.197 209 E C 2.120 178.724 176.600 0.007 0.000 1.004 209 E CA 1.382 57.806 56.400 0.040 0.000 0.805 209 E CB -0.374 29.351 29.700 0.042 0.000 0.744 209 E HN 0.668 nan 8.360 nan 0.000 0.451 210 A N 1.626 124.453 122.820 0.012 0.000 1.859 210 A HA -0.223 4.098 4.320 0.001 0.000 0.217 210 A C 2.206 179.759 177.584 -0.051 0.000 1.198 210 A CA 1.594 53.628 52.037 -0.004 0.000 0.629 210 A CB -0.840 18.172 19.000 0.020 0.000 0.830 210 A HN 0.269 nan 8.150 nan 0.000 0.446 211 L N 0.814 121.961 121.223 -0.126 0.000 2.013 211 L HA -0.241 4.100 4.340 0.001 0.000 0.212 211 L C 1.772 178.552 176.870 -0.150 0.000 1.073 211 L CA 2.659 57.371 54.840 -0.213 0.000 0.753 211 L CB -1.647 40.108 42.059 -0.508 0.000 0.890 211 L HN 0.535 nan 8.230 nan 0.000 0.432 212 N N -0.942 117.688 118.700 -0.116 0.000 2.069 212 N HA -0.224 4.517 4.740 0.001 0.000 0.191 212 N C 1.765 177.238 175.510 -0.062 0.000 1.031 212 N CA 1.735 54.733 53.050 -0.087 0.000 0.852 212 N CB -0.219 38.238 38.487 -0.049 0.000 1.018 212 N HN 0.536 nan 8.380 nan 0.000 0.423 213 Q N 0.403 120.179 119.800 -0.040 0.000 2.096 213 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 213 Q C 2.281 178.270 176.000 -0.018 0.000 0.982 213 Q CA 1.419 57.209 55.803 -0.021 0.000 0.850 213 Q CB -0.244 28.489 28.738 -0.007 0.000 0.901 213 Q HN 0.446 nan 8.270 nan 0.000 0.422 214 A N 1.110 123.913 122.820 -0.028 0.000 1.849 214 A HA -0.231 4.089 4.320 0.001 0.000 0.217 214 A C 2.410 179.980 177.584 -0.024 0.000 1.202 214 A CA 2.386 54.410 52.037 -0.021 0.000 0.629 214 A CB -1.434 17.538 19.000 -0.045 0.000 0.834 214 A HN 0.377 nan 8.150 nan 0.000 0.447 215 V N -2.523 117.356 119.914 -0.059 0.000 2.453 215 V HA -0.240 3.880 4.120 0.001 0.000 0.252 215 V C 2.105 178.173 176.094 -0.044 0.000 1.068 215 V CA 2.649 64.910 62.300 -0.064 0.000 1.070 215 V CB -0.843 30.916 31.823 -0.106 0.000 0.664 215 V HN 0.499 nan 8.190 nan 0.000 0.461 216 E N 0.750 120.926 120.200 -0.039 0.000 2.072 216 E HA -0.053 4.298 4.350 0.001 0.000 0.190 216 E C 2.115 178.712 176.600 -0.006 0.000 0.982 216 E CA 1.773 58.152 56.400 -0.035 0.000 0.803 216 E CB -0.248 29.430 29.700 -0.037 0.000 0.755 216 E HN 0.779 nan 8.360 nan 0.000 0.453 217 I N 0.740 121.329 120.570 0.032 0.000 2.264 217 I HA -0.279 3.892 4.170 0.001 0.000 0.248 217 I C 2.460 178.702 176.117 0.208 0.000 1.111 217 I CA 0.514 61.880 61.300 0.110 0.000 1.382 217 I CB -0.298 37.789 38.000 0.146 0.000 1.060 217 I HN 0.108 nan 8.210 nan 0.000 0.418 218 L N 1.010 122.306 121.223 0.122 0.000 2.005 218 L HA -0.164 4.177 4.340 0.001 0.000 0.207 218 L C 2.665 179.580 176.870 0.076 0.000 1.072 218 L CA 1.760 56.668 54.840 0.113 0.000 0.744 218 L CB -0.785 41.289 42.059 0.025 0.000 0.895 218 L HN 0.099 nan 8.230 nan 0.000 0.433 219 R N -0.219 120.281 120.500 0.001 0.000 2.094 219 R HA -0.216 4.125 4.340 0.001 0.000 0.239 219 R C 2.144 178.397 176.300 -0.079 0.000 1.137 219 R CA 2.175 58.245 56.100 -0.050 0.000 0.943 219 R CB -0.353 29.905 30.300 -0.070 0.000 0.850 219 R HN 0.537 nan 8.270 nan 0.000 0.433 220 E N -0.866 119.273 120.200 -0.101 0.000 2.130 220 E HA -0.235 4.116 4.350 0.001 0.000 0.196 220 E C 2.031 178.422 176.600 -0.349 0.000 0.998 220 E CA 1.197 57.444 56.400 -0.255 0.000 0.806 220 E CB -0.200 29.370 29.700 -0.217 0.000 0.738 220 E HN 0.535 nan 8.360 nan 0.000 0.459 221 H N -0.201 118.908 119.070 0.065 0.000 2.428 221 H HA -0.022 4.535 4.556 0.002 0.000 0.296 221 H C 2.105 177.565 175.328 0.221 0.000 1.062 221 H CA 0.808 57.069 56.048 0.356 0.000 1.350 221 H CB 0.141 30.067 29.762 0.272 0.000 1.403 221 H HN 0.102 nan 8.280 nan 0.000 0.533 222 L N 0.521 121.789 121.223 0.074 0.000 2.376 222 L HA -0.083 4.258 4.340 0.001 0.000 0.219 222 L C 2.276 179.066 176.870 -0.133 0.000 1.133 222 L CA 1.138 55.871 54.840 -0.178 0.000 0.816 222 L CB -0.172 41.754 42.059 -0.221 0.000 0.933 222 L HN 0.266 nan 8.230 nan 0.000 0.449 223 T N -3.986 110.499 114.554 -0.114 0.000 3.014 223 T HA -0.119 4.232 4.350 0.001 0.000 0.263 223 T C 1.408 176.111 174.700 0.006 0.000 1.078 223 T CA 0.466 62.492 62.100 -0.125 0.000 1.135 223 T CB -0.441 68.268 68.868 -0.265 0.000 0.895 223 T HN 0.118 nan 8.240 nan 0.000 0.480 224 Y N 0.537 120.967 120.300 0.216 0.000 2.716 224 Y HA 0.184 4.734 4.550 0.001 0.000 0.302 224 Y C 0.838 176.917 175.900 0.298 0.000 1.160 224 Y CA -0.755 57.480 58.100 0.224 0.000 1.362 224 Y CB -0.992 37.595 38.460 0.212 0.000 0.988 224 Y HN 0.203 nan 8.280 nan 0.000 0.546 225 F N -1.742 118.285 119.950 0.128 0.000 2.645 225 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 225 F C 2.076 177.907 175.800 0.051 0.000 1.115 225 F CA -0.303 57.748 58.000 0.084 0.000 1.355 225 F CB -0.385 38.653 39.000 0.063 0.000 1.026 225 F HN -0.015 nan 8.300 nan 0.000 0.536 226 S N 1.107 116.931 115.700 0.207 0.000 2.325 226 S HA -0.064 4.406 4.470 0.001 0.000 0.214 226 S C 0.789 175.437 174.600 0.081 0.000 1.031 226 S CA 0.408 58.678 58.200 0.117 0.000 0.972 226 S CB -0.629 62.617 63.200 0.077 0.000 0.908 226 S HN 0.530 nan 8.310 nan 0.000 0.453 227 N N 2.454 121.195 118.700 0.069 0.000 2.500 227 N HA 0.437 5.177 4.740 0.001 0.000 0.236 227 N C -2.813 172.714 175.510 0.028 0.000 1.022 227 N CA -1.336 51.740 53.050 0.043 0.000 0.935 227 N CB 0.797 39.307 38.487 0.038 0.000 1.147 227 N HN 0.216 nan 8.380 nan 0.000 0.512 228 P HA 0.079 nan 4.420 nan 0.000 0.272 228 P C -0.499 176.802 177.300 0.002 0.000 1.254 228 P CA -0.055 63.049 63.100 0.007 0.000 0.795 228 P CB 0.528 32.235 31.700 0.012 0.000 1.022 229 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 229 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 229 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 229 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481