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 1smy_1_K 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 -0.569 120.651 121.223 -0.005 0.000 2.815 2 L HA 0.211 4.551 4.340 0.000 0.000 0.241 2 L C 0.671 177.538 176.870 -0.006 0.000 1.047 2 L CA 0.582 55.419 54.840 -0.005 0.000 0.939 2 L CB 0.593 42.649 42.059 -0.004 0.000 1.490 2 L HN 0.846 nan 8.230 nan 0.000 0.510 3 D N -0.822 119.574 120.400 -0.007 0.000 2.626 3 D HA 0.021 4.661 4.640 0.000 0.000 0.260 3 D C 1.830 178.124 176.300 -0.011 0.000 1.281 3 D CA 0.893 54.888 54.000 -0.008 0.000 1.098 3 D CB 0.272 41.068 40.800 -0.008 0.000 0.923 3 D HN -0.143 nan 8.370 nan 0.000 0.233 4 S N -0.529 115.162 115.700 -0.014 0.000 2.368 4 S HA -0.209 4.261 4.470 0.000 0.000 0.226 4 S C 1.769 176.355 174.600 -0.024 0.000 1.044 4 S CA 1.702 59.889 58.200 -0.020 0.000 1.062 4 S CB -0.383 62.804 63.200 -0.022 0.000 0.931 4 S HN 0.199 nan 8.310 nan 0.000 0.440 5 K N 0.898 121.286 120.400 -0.021 0.000 2.116 5 K HA 0.152 4.472 4.320 0.000 0.000 0.203 5 K C 1.843 178.434 176.600 -0.016 0.000 1.052 5 K CA 0.543 56.818 56.287 -0.021 0.000 0.952 5 K CB -0.547 31.942 32.500 -0.018 0.000 0.729 5 K HN 0.211 nan 8.250 nan 0.000 0.446 6 L N 1.191 122.407 121.223 -0.011 0.000 2.275 6 L HA -0.017 4.323 4.340 0.000 0.000 0.215 6 L C 1.275 178.141 176.870 -0.006 0.000 1.119 6 L CA 1.616 56.452 54.840 -0.006 0.000 0.790 6 L CB -0.269 41.787 42.059 -0.005 0.000 0.919 6 L HN 0.026 nan 8.230 nan 0.000 0.443 7 K N 0.290 120.684 120.400 -0.011 0.000 2.706 7 K HA 0.203 4.523 4.320 0.000 0.000 0.217 7 K C 0.419 177.010 176.600 -0.015 0.000 1.019 7 K CA 0.120 56.401 56.287 -0.011 0.000 1.181 7 K CB -0.292 32.199 32.500 -0.015 0.000 0.940 7 K HN 0.389 nan 8.250 nan 0.000 0.491 8 A N 1.828 124.641 122.820 -0.012 0.000 2.425 8 A HA 0.239 4.559 4.320 0.000 0.000 0.242 8 A C -2.188 175.398 177.584 0.004 0.000 1.077 8 A CA -1.170 50.860 52.037 -0.013 0.000 0.781 8 A CB -0.141 18.854 19.000 -0.008 0.000 1.020 8 A HN 0.212 nan 8.150 nan 0.000 0.494 9 P HA 0.083 nan 4.420 nan 0.000 0.259 9 P C -0.524 176.822 177.300 0.076 0.000 1.163 9 P CA 0.326 63.446 63.100 0.034 0.000 0.760 9 P CB 0.251 31.962 31.700 0.019 0.000 0.762 10 V N 5.204 125.168 119.914 0.083 0.000 2.174 10 V HA 0.079 4.199 4.120 0.000 0.000 0.259 10 V C 0.375 176.558 176.094 0.149 0.000 1.261 10 V CA -0.543 61.811 62.300 0.091 0.000 1.137 10 V CB -1.282 30.569 31.823 0.046 0.000 1.290 10 V HN 0.419 nan 8.190 nan 0.000 0.486 11 F N 4.040 124.000 119.950 0.016 0.000 2.495 11 F HA 0.227 4.754 4.527 0.000 0.000 0.339 11 F C 0.864 176.684 175.800 0.032 0.000 1.226 11 F CA 0.386 58.408 58.000 0.035 0.000 0.998 11 F CB -0.134 38.890 39.000 0.039 0.000 1.180 11 F HN 0.457 nan 8.300 nan 0.000 0.611 12 T N 4.505 118.963 114.554 -0.160 0.000 2.934 12 T HA 0.744 5.094 4.350 0.000 0.000 0.283 12 T C -0.811 173.604 174.700 -0.476 0.000 1.005 12 T CA -0.495 61.423 62.100 -0.304 0.000 1.041 12 T CB 1.154 69.939 68.868 -0.138 0.000 1.042 12 T HN 0.295 nan 8.240 nan 0.000 0.505 13 V N 3.307 122.949 119.914 -0.454 0.000 3.049 13 V HA 0.669 4.789 4.120 0.000 0.000 0.309 13 V C -0.625 175.228 176.094 -0.401 0.000 1.148 13 V CA -1.033 60.970 62.300 -0.495 0.000 0.990 13 V CB 2.420 33.911 31.823 -0.552 0.000 1.039 13 V HN 0.900 nan 8.190 nan 0.000 0.430 14 R N 1.272 121.478 120.500 -0.491 0.000 2.631 14 R HA 0.580 4.920 4.340 0.000 0.000 0.289 14 R C -1.153 174.824 176.300 -0.538 0.000 1.303 14 R CA -0.297 55.553 56.100 -0.418 0.000 0.989 14 R CB 1.971 32.062 30.300 -0.348 0.000 1.208 14 R HN 0.785 nan 8.270 nan 0.000 0.461 15 T N 1.047 115.346 114.554 -0.424 0.000 2.881 15 T HA 0.232 4.582 4.350 0.000 0.000 0.290 15 T C -1.238 173.312 174.700 -0.251 0.000 1.000 15 T CA -0.587 61.265 62.100 -0.413 0.000 0.978 15 T CB 1.777 70.433 68.868 -0.353 0.000 0.997 15 T HN 0.535 nan 8.240 nan 0.000 0.443 16 Q N 3.853 123.522 119.800 -0.218 0.000 2.347 16 Q HA 0.553 4.893 4.340 0.000 0.000 0.262 16 Q C 0.785 176.760 176.000 -0.043 0.000 0.980 16 Q CA 0.293 56.039 55.803 -0.096 0.000 0.867 16 Q CB 0.664 29.380 28.738 -0.036 0.000 1.242 16 Q HN 1.247 nan 8.270 nan 0.000 0.453 17 G N 3.849 112.632 108.800 -0.029 0.000 2.566 17 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 17 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 17 G C 0.139 175.038 174.900 -0.002 0.000 1.225 17 G CA 0.294 45.392 45.100 -0.003 0.000 0.966 17 G HN 0.771 nan 8.290 nan 0.000 0.560 18 R N 0.368 120.881 120.500 0.021 0.000 2.476 18 R HA 0.313 4.653 4.340 0.000 0.000 0.276 18 R C 1.730 178.063 176.300 0.055 0.000 0.941 18 R CA 0.660 56.779 56.100 0.031 0.000 1.088 18 R CB 0.589 30.909 30.300 0.032 0.000 1.216 18 R HN 0.496 nan 8.270 nan 0.000 0.533 19 E N 0.459 120.699 120.200 0.067 0.000 2.048 19 E HA 0.029 4.379 4.350 0.000 0.000 0.193 19 E C -0.095 176.551 176.600 0.077 0.000 0.956 19 E CA 0.503 56.969 56.400 0.111 0.000 0.846 19 E CB -0.092 29.699 29.700 0.152 0.000 0.827 19 E HN 0.162 nan 8.360 nan 0.000 0.466 20 Y N 0.192 120.375 120.300 -0.194 0.000 2.304 20 Y HA 0.469 5.019 4.550 -0.000 0.000 0.327 20 Y C -0.094 175.591 175.900 -0.358 0.000 1.209 20 Y CA -0.361 57.444 58.100 -0.491 0.000 1.299 20 Y CB 0.935 39.107 38.460 -0.480 0.000 1.249 20 Y HN 0.095 nan 8.280 nan 0.000 0.519 21 G N 5.674 114.132 108.800 -0.570 0.000 2.513 21 G HA2 0.225 4.185 3.960 0.000 0.000 0.282 21 G HA3 0.225 4.185 3.960 0.000 0.000 0.282 21 G C -1.822 172.572 174.900 -0.844 0.000 1.397 21 G CA -0.704 43.990 45.100 -0.677 0.000 1.291 21 G HN 0.658 nan 8.290 nan 0.000 0.596 22 E N 0.603 120.149 120.200 -1.089 0.000 2.318 22 E HA 0.647 4.997 4.350 0.000 0.000 0.265 22 E C -1.146 174.922 176.600 -0.886 0.000 1.069 22 E CA -0.372 55.607 56.400 -0.701 0.000 0.893 22 E CB 1.706 31.076 29.700 -0.550 0.000 1.076 22 E HN 0.348 nan 8.360 nan 0.000 0.414 23 F N 0.441 120.367 119.950 -0.042 0.000 2.607 23 F HA 0.270 4.797 4.527 0.000 0.000 0.322 23 F C -0.651 175.213 175.800 0.107 0.000 1.176 23 F CA -0.853 57.190 58.000 0.072 0.000 0.977 23 F CB 1.351 40.469 39.000 0.197 0.000 1.242 23 F HN 0.086 nan 8.300 nan 0.000 0.465 24 V N 4.358 124.407 119.914 0.226 0.000 2.815 24 V HA 0.705 4.825 4.120 0.000 0.000 0.314 24 V C -0.845 175.400 176.094 0.252 0.000 1.064 24 V CA -0.964 61.445 62.300 0.182 0.000 0.952 24 V CB 2.420 34.285 31.823 0.069 0.000 1.020 24 V HN 0.675 nan 8.190 nan 0.000 0.439 25 L N 3.986 125.328 121.223 0.197 0.000 2.830 25 L HA 0.622 4.962 4.340 0.000 0.000 0.259 25 L C -1.098 175.838 176.870 0.111 0.000 0.943 25 L CA 0.079 55.030 54.840 0.186 0.000 0.997 25 L CB 1.226 43.408 42.059 0.206 0.000 1.427 25 L HN 0.939 nan 8.230 nan 0.000 0.456 26 E N 4.893 125.145 120.200 0.085 0.000 2.423 26 E HA 0.605 4.955 4.350 0.000 0.000 0.280 26 E C -3.133 173.490 176.600 0.039 0.000 1.030 26 E CA -1.779 54.655 56.400 0.057 0.000 0.812 26 E CB 2.397 32.132 29.700 0.058 0.000 1.313 26 E HN 0.279 nan 8.360 nan 0.000 0.456 27 P HA 0.470 nan 4.420 nan 0.000 0.277 27 P C -0.779 176.520 177.300 -0.001 0.000 1.271 27 P CA -0.452 62.658 63.100 0.017 0.000 0.795 27 P CB 0.561 32.266 31.700 0.008 0.000 1.101 28 L N -0.143 121.083 121.223 0.004 0.000 2.472 28 L HA 0.323 4.663 4.340 0.000 0.000 0.260 28 L C 0.301 177.170 176.870 -0.002 0.000 0.963 28 L CA -1.035 53.789 54.840 -0.026 0.000 0.829 28 L CB 2.062 44.146 42.059 0.041 0.000 1.348 28 L HN 0.279 nan 8.230 nan 0.000 0.408 29 E N 1.080 121.215 120.200 -0.107 0.000 2.455 29 E HA -0.001 4.349 4.350 0.000 0.000 0.259 29 E C -0.135 176.649 176.600 0.308 0.000 1.245 29 E CA -0.214 56.202 56.400 0.027 0.000 1.013 29 E CB 0.423 30.034 29.700 -0.149 0.000 0.978 29 E HN 0.371 nan 8.360 nan 0.000 0.479 30 R N -0.141 120.527 120.500 0.279 0.000 2.485 30 R HA -0.015 4.325 4.340 0.000 0.000 0.304 30 R C 0.770 177.198 176.300 0.213 0.000 0.934 30 R CA 1.272 57.499 56.100 0.213 0.000 1.102 30 R CB -0.664 29.718 30.300 0.138 0.000 0.906 30 R HN 0.679 nan 8.270 nan 0.000 0.407 31 G N 3.962 112.838 108.800 0.127 0.000 2.321 31 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 31 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 31 G C 0.186 175.061 174.900 -0.043 0.000 1.018 31 G CA 0.575 45.694 45.100 0.032 0.000 0.855 31 G HN 0.646 nan 8.290 nan 0.000 0.507 32 F N 0.113 120.067 119.950 0.007 0.000 2.374 32 F HA 0.236 4.763 4.527 -0.000 0.000 0.291 32 F C 2.734 178.519 175.800 -0.024 0.000 1.084 32 F CA 1.216 59.210 58.000 -0.011 0.000 1.413 32 F CB -0.373 38.621 39.000 -0.011 0.000 1.099 32 F HN 0.215 nan 8.300 nan 0.000 0.534 33 G N 0.161 109.072 108.800 0.184 0.000 2.503 33 G HA2 -0.245 3.715 3.960 0.000 0.000 0.221 33 G HA3 -0.245 3.715 3.960 0.000 0.000 0.221 33 G C 1.719 176.622 174.900 0.004 0.000 1.131 33 G CA 1.571 46.732 45.100 0.102 0.000 0.756 33 G HN 0.254 nan 8.290 nan 0.000 0.572 34 V N 0.856 120.781 119.914 0.019 0.000 2.323 34 V HA -0.136 3.984 4.120 0.000 0.000 0.244 34 V C 3.072 179.073 176.094 -0.156 0.000 1.041 34 V CA 2.214 64.492 62.300 -0.037 0.000 1.025 34 V CB -1.054 30.802 31.823 0.054 0.000 0.656 34 V HN 0.396 nan 8.190 nan 0.000 0.451 35 T N 0.488 114.968 114.554 -0.124 0.000 2.897 35 T HA -0.101 4.249 4.350 0.000 0.000 0.271 35 T C 1.672 176.299 174.700 -0.121 0.000 1.084 35 T CA 1.386 63.397 62.100 -0.147 0.000 1.123 35 T CB -0.180 68.547 68.868 -0.234 0.000 0.865 35 T HN 0.304 nan 8.240 nan 0.000 0.496 36 L N -0.108 121.041 121.223 -0.124 0.000 2.356 36 L HA 0.281 4.621 4.340 0.000 0.000 0.193 36 L C 3.084 179.786 176.870 -0.281 0.000 1.087 36 L CA 0.770 55.530 54.840 -0.134 0.000 0.817 36 L CB -1.096 40.927 42.059 -0.061 0.000 1.035 36 L HN 0.267 nan 8.230 nan 0.000 0.482 37 G N 0.404 108.930 108.800 -0.458 0.000 2.469 37 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 37 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 37 G C 1.285 175.558 174.900 -1.045 0.000 1.150 37 G CA 1.295 45.893 45.100 -0.836 0.000 0.763 37 G HN 0.420 nan 8.290 nan 0.000 0.561 38 N N 1.075 119.163 118.700 -1.021 0.000 2.028 38 N HA -0.087 4.653 4.740 0.000 0.000 0.194 38 N C -0.218 175.186 175.510 -0.176 0.000 1.050 38 N CA 1.532 54.311 53.050 -0.452 0.000 0.848 38 N CB -0.447 37.929 38.487 -0.185 0.000 1.038 38 N HN 0.154 nan 8.380 nan 0.000 0.423 39 P HA -0.123 nan 4.420 nan 0.000 0.215 39 P C 1.627 178.887 177.300 -0.066 0.000 1.157 39 P CA 1.129 64.181 63.100 -0.080 0.000 0.874 39 P CB -0.117 31.539 31.700 -0.074 0.000 0.790 40 L N -0.907 120.254 121.223 -0.103 0.000 2.043 40 L HA -0.219 4.121 4.340 0.000 0.000 0.212 40 L C 2.846 179.702 176.870 -0.023 0.000 1.075 40 L CA 1.699 56.492 54.840 -0.077 0.000 0.752 40 L CB -0.768 41.221 42.059 -0.116 0.000 0.891 40 L HN -0.052 nan 8.230 nan 0.000 0.432 41 R N 0.604 121.103 120.500 -0.001 0.000 2.083 41 R HA -0.181 4.159 4.340 0.000 0.000 0.237 41 R C 2.474 178.826 176.300 0.087 0.000 1.137 41 R CA 1.519 57.683 56.100 0.106 0.000 0.951 41 R CB -0.139 30.309 30.300 0.245 0.000 0.851 41 R HN 0.298 nan 8.270 nan 0.000 0.434 42 R N 0.146 120.681 120.500 0.058 0.000 2.091 42 R HA -0.134 4.206 4.340 0.000 0.000 0.238 42 R C 2.319 178.645 176.300 0.043 0.000 1.136 42 R CA 1.582 57.711 56.100 0.049 0.000 0.959 42 R CB -0.350 29.965 30.300 0.026 0.000 0.856 42 R HN 0.278 nan 8.270 nan 0.000 0.437 43 I N 1.177 121.764 120.570 0.027 0.000 2.133 43 I HA -0.234 3.936 4.170 0.000 0.000 0.238 43 I C 2.398 178.541 176.117 0.044 0.000 1.074 43 I CA 1.403 62.721 61.300 0.030 0.000 1.342 43 I CB -1.232 36.776 38.000 0.013 0.000 1.053 43 I HN 0.167 nan 8.210 nan 0.000 0.404 44 L N 0.063 121.312 121.223 0.042 0.000 2.351 44 L HA -0.199 4.141 4.340 0.000 0.000 0.220 44 L C 2.238 179.157 176.870 0.082 0.000 1.127 44 L CA 1.035 55.910 54.840 0.058 0.000 0.786 44 L CB -0.433 41.667 42.059 0.068 0.000 0.914 44 L HN 0.258 nan 8.230 nan 0.000 0.443 45 L N -2.181 119.091 121.223 0.082 0.000 2.590 45 L HA 0.071 4.411 4.340 0.000 0.000 0.227 45 L C 2.043 178.963 176.870 0.084 0.000 1.099 45 L CA 0.471 55.363 54.840 0.087 0.000 0.872 45 L CB 0.148 42.258 42.059 0.085 0.000 1.088 45 L HN 0.264 nan 8.230 nan 0.000 0.479 46 S N -2.938 112.808 115.700 0.077 0.000 3.186 46 S HA 0.067 4.537 4.470 0.000 0.000 0.253 46 S C 1.802 176.451 174.600 0.082 0.000 1.071 46 S CA 0.355 58.604 58.200 0.081 0.000 0.796 46 S CB 0.056 63.297 63.200 0.069 0.000 0.818 46 S HN 0.105 nan 8.310 nan 0.000 0.498 47 S N 2.586 118.329 115.700 0.070 0.000 2.345 47 S HA 0.204 4.674 4.470 0.000 0.000 0.220 47 S C 0.935 175.570 174.600 0.058 0.000 1.031 47 S CA 0.597 58.838 58.200 0.067 0.000 0.996 47 S CB -0.814 62.426 63.200 0.067 0.000 0.882 47 S HN 0.514 nan 8.310 nan 0.000 0.445 48 I N 3.865 124.468 120.570 0.054 0.000 2.906 48 I HA -0.003 4.167 4.170 0.000 0.000 0.302 48 I C -2.485 173.662 176.117 0.051 0.000 1.220 48 I CA -1.094 60.234 61.300 0.046 0.000 1.441 48 I CB 0.022 38.052 38.000 0.051 0.000 1.336 48 I HN 0.095 nan 8.210 nan 0.000 0.565 49 P HA 0.390 nan 4.420 nan 0.000 0.286 49 P C -0.160 177.136 177.300 -0.006 0.000 1.261 49 P CA -0.257 62.832 63.100 -0.019 0.000 0.821 49 P CB 1.585 33.252 31.700 -0.056 0.000 1.013 50 G N 0.238 109.024 108.800 -0.024 0.000 2.976 50 G HA2 0.751 4.711 3.960 0.000 0.000 0.276 50 G HA3 0.751 4.711 3.960 0.000 0.000 0.276 50 G C -1.425 173.486 174.900 0.019 0.000 1.207 50 G CA -0.553 44.569 45.100 0.036 0.000 0.803 50 G HN 0.603 nan 8.290 nan 0.000 0.572 51 T N -3.330 111.307 114.554 0.139 0.000 2.923 51 T HA 0.879 5.229 4.350 0.000 0.000 0.311 51 T C -0.637 174.198 174.700 0.225 0.000 1.183 51 T CA 0.107 62.295 62.100 0.146 0.000 1.020 51 T CB 1.663 70.367 68.868 -0.273 0.000 1.165 51 T HN 2.312 nan 8.240 nan 0.000 0.482 52 A N 1.341 124.336 122.820 0.292 0.000 2.583 52 A HA 0.645 4.965 4.320 0.000 0.000 0.292 52 A C -0.663 176.977 177.584 0.093 0.000 1.045 52 A CA -0.876 51.221 52.037 0.101 0.000 0.672 52 A CB 0.718 19.697 19.000 -0.036 0.000 1.283 52 A HN 1.299 nan 8.150 nan 0.000 0.419 53 V N 1.053 120.982 119.914 0.026 0.000 2.644 53 V HA 0.265 4.385 4.120 0.000 0.000 0.305 53 V C 1.400 177.508 176.094 0.024 0.000 1.053 53 V CA 1.663 63.981 62.300 0.029 0.000 1.186 53 V CB 0.937 32.769 31.823 0.016 0.000 0.895 53 V HN 1.190 nan 8.190 nan 0.000 0.490 54 T N 1.848 116.420 114.554 0.030 0.000 2.986 54 T HA 0.236 4.586 4.350 0.000 0.000 0.264 54 T C 0.300 175.021 174.700 0.036 0.000 0.964 54 T CA 0.665 62.747 62.100 -0.030 0.000 0.895 54 T CB 0.132 68.920 68.868 -0.134 0.000 1.163 54 T HN 0.760 nan 8.240 nan 0.000 0.517 55 S N 0.087 115.825 115.700 0.063 0.000 2.542 55 S HA 0.664 5.134 4.470 0.000 0.000 0.276 55 S C -1.908 172.750 174.600 0.098 0.000 1.148 55 S CA -0.463 57.792 58.200 0.091 0.000 0.886 55 S CB 1.574 64.824 63.200 0.083 0.000 1.109 55 S HN 0.108 nan 8.310 nan 0.000 0.458 56 V N 3.944 123.923 119.914 0.108 0.000 2.962 56 V HA 0.676 4.796 4.120 0.000 0.000 0.313 56 V C -1.506 174.689 176.094 0.168 0.000 1.099 56 V CA -0.737 61.635 62.300 0.119 0.000 0.971 56 V CB 1.930 33.796 31.823 0.072 0.000 1.028 56 V HN 0.890 nan 8.190 nan 0.000 0.430 57 Y N 4.000 124.320 120.300 0.034 0.000 2.354 57 Y HA 0.724 5.274 4.550 0.000 0.000 0.330 57 Y C -1.107 174.800 175.900 0.012 0.000 1.011 57 Y CA -0.943 57.170 58.100 0.022 0.000 1.099 57 Y CB 1.326 39.801 38.460 0.025 0.000 1.179 57 Y HN 0.466 nan 8.280 nan 0.000 0.442 58 I N 5.853 126.007 120.570 -0.693 0.000 2.525 58 I HA 0.221 4.391 4.170 0.000 0.000 0.301 58 I C 1.205 176.873 176.117 -0.749 0.000 0.992 58 I CA -0.708 60.279 61.300 -0.522 0.000 1.162 58 I CB 1.708 39.525 38.000 -0.306 0.000 1.332 58 I HN 0.917 nan 8.210 nan 0.000 0.458 59 E N 3.655 123.641 120.200 -0.357 0.000 2.054 59 E HA -0.272 4.078 4.350 0.000 0.000 0.225 59 E C -0.138 176.341 176.600 -0.203 0.000 1.048 59 E CA 1.960 58.241 56.400 -0.198 0.000 0.899 59 E CB -0.075 29.569 29.700 -0.093 0.000 0.801 59 E HN 0.570 nan 8.360 nan 0.000 0.495 60 D N 0.338 120.639 120.400 -0.164 0.000 2.402 60 D HA 0.173 4.813 4.640 0.000 0.000 0.216 60 D C -0.465 175.749 176.300 -0.143 0.000 1.128 60 D CA -0.056 53.877 54.000 -0.113 0.000 0.833 60 D CB 0.981 41.742 40.800 -0.066 0.000 0.971 60 D HN -0.014 nan 8.370 nan 0.000 0.503 61 V N 2.047 121.827 119.914 -0.224 0.000 2.465 61 V HA 0.079 4.199 4.120 0.000 0.000 0.279 61 V C 1.225 177.200 176.094 -0.199 0.000 1.045 61 V CA -0.291 61.875 62.300 -0.224 0.000 0.938 61 V CB 1.546 33.226 31.823 -0.239 0.000 0.986 61 V HN -0.056 nan 8.190 nan 0.000 0.467 62 L N 3.712 124.843 121.223 -0.153 0.000 2.388 62 L HA 0.342 4.682 4.340 0.000 0.000 0.209 62 L C 0.932 177.832 176.870 0.050 0.000 1.061 62 L CA 0.743 55.575 54.840 -0.013 0.000 0.834 62 L CB -0.786 41.325 42.059 0.086 0.000 1.029 62 L HN 0.803 nan 8.230 nan 0.000 0.473 63 H N -1.133 117.960 119.070 0.037 0.000 2.731 63 H HA 0.379 4.935 4.556 0.000 0.000 0.368 63 H C -0.048 175.282 175.328 0.003 0.000 1.168 63 H CA -0.635 55.453 56.048 0.067 0.000 1.181 63 H CB 1.776 31.637 29.762 0.165 0.000 1.743 63 H HN 0.099 nan 8.280 nan 0.000 0.547 64 E N 1.186 121.395 120.200 0.015 0.000 2.333 64 E HA -0.107 4.243 4.350 0.000 0.000 0.198 64 E C -0.116 176.258 176.600 -0.376 0.000 1.007 64 E CA 0.713 56.948 56.400 -0.274 0.000 0.845 64 E CB -0.009 29.415 29.700 -0.461 0.000 0.766 64 E HN 0.486 nan 8.360 nan 0.000 0.507 65 F N 0.407 120.493 119.950 0.227 0.000 2.798 65 F HA 0.224 4.751 4.527 -0.000 0.000 0.291 65 F C 0.494 176.379 175.800 0.142 0.000 1.174 65 F CA -0.402 57.717 58.000 0.198 0.000 1.392 65 F CB 0.493 39.617 39.000 0.206 0.000 0.966 65 F HN -0.214 nan 8.300 nan 0.000 0.509 66 S N -0.705 115.005 115.700 0.017 0.000 2.745 66 S HA 0.577 5.047 4.470 0.000 0.000 0.292 66 S C 0.050 174.622 174.600 -0.046 0.000 1.133 66 S CA -0.647 57.503 58.200 -0.084 0.000 0.998 66 S CB 1.902 64.880 63.200 -0.370 0.000 1.087 66 S HN 0.158 nan 8.310 nan 0.000 0.551 67 T N 0.947 115.478 114.554 -0.038 0.000 2.861 67 T HA 0.625 4.975 4.350 0.000 0.000 0.287 67 T C -1.122 173.552 174.700 -0.043 0.000 1.003 67 T CA -0.644 61.440 62.100 -0.027 0.000 0.977 67 T CB 0.108 68.978 68.868 0.003 0.000 0.996 67 T HN 0.426 nan 8.240 nan 0.000 0.448 68 I N 6.589 127.131 120.570 -0.046 0.000 2.321 68 I HA 0.349 4.519 4.170 0.000 0.000 0.291 68 I C -2.101 173.997 176.117 -0.033 0.000 0.998 68 I CA -2.557 58.713 61.300 -0.050 0.000 1.227 68 I CB 1.719 39.681 38.000 -0.063 0.000 1.368 68 I HN 0.454 nan 8.210 nan 0.000 0.466 69 P HA 0.009 nan 4.420 nan 0.000 0.267 69 P C 0.975 178.263 177.300 -0.019 0.000 1.201 69 P CA 0.623 63.712 63.100 -0.018 0.000 0.775 69 P CB 0.547 32.237 31.700 -0.017 0.000 0.854 70 G N 0.305 109.097 108.800 -0.012 0.000 2.228 70 G HA2 -0.242 3.718 3.960 0.000 0.000 0.270 70 G HA3 -0.242 3.718 3.960 0.000 0.000 0.270 70 G C 0.006 174.899 174.900 -0.011 0.000 0.976 70 G CA 0.300 45.393 45.100 -0.011 0.000 0.636 70 G HN 0.533 nan 8.290 nan 0.000 0.542 71 V N 1.523 121.428 119.914 -0.014 0.000 2.313 71 V HA 0.381 4.501 4.120 0.000 0.000 0.278 71 V C 1.461 177.554 176.094 -0.001 0.000 1.017 71 V CA 0.128 62.420 62.300 -0.013 0.000 0.823 71 V CB 1.347 33.154 31.823 -0.028 0.000 1.010 71 V HN 0.377 nan 8.190 nan 0.000 0.443 72 K N 3.169 123.577 120.400 0.012 0.000 2.001 72 K HA -0.127 4.193 4.320 0.000 0.000 0.214 72 K C 0.865 177.477 176.600 0.020 0.000 1.050 72 K CA 1.325 57.624 56.287 0.019 0.000 0.934 72 K CB 0.181 32.700 32.500 0.032 0.000 0.718 72 K HN 0.754 nan 8.250 nan 0.000 0.443 73 E N 2.416 122.633 120.200 0.029 0.000 2.467 73 E HA -0.083 4.267 4.350 0.000 0.000 0.264 73 E C -0.288 176.315 176.600 0.005 0.000 1.020 73 E CA 0.469 56.884 56.400 0.025 0.000 0.945 73 E CB 0.166 29.884 29.700 0.031 0.000 0.942 73 E HN 0.413 nan 8.360 nan 0.000 0.449 74 D N -0.835 119.567 120.400 0.003 0.000 2.268 74 D HA 0.171 4.811 4.640 0.000 0.000 0.249 74 D C 0.918 177.201 176.300 -0.029 0.000 1.008 74 D CA -0.848 53.147 54.000 -0.008 0.000 0.939 74 D CB 0.942 41.748 40.800 0.010 0.000 1.170 74 D HN 0.063 nan 8.370 nan 0.000 0.468 75 V N 1.137 121.020 119.914 -0.053 0.000 2.317 75 V HA -0.278 3.842 4.120 0.000 0.000 0.251 75 V C 2.183 178.223 176.094 -0.090 0.000 1.065 75 V CA 1.720 63.970 62.300 -0.083 0.000 1.049 75 V CB -0.546 31.205 31.823 -0.120 0.000 0.651 75 V HN 0.610 nan 8.190 nan 0.000 0.450 76 V N -0.293 119.561 119.914 -0.100 0.000 2.427 76 V HA -0.235 3.885 4.120 0.000 0.000 0.248 76 V C 2.380 178.444 176.094 -0.050 0.000 1.051 76 V CA 2.114 64.347 62.300 -0.111 0.000 1.048 76 V CB -0.542 31.208 31.823 -0.121 0.000 0.666 76 V HN 0.686 nan 8.190 nan 0.000 0.456 77 E N 0.045 120.231 120.200 -0.024 0.000 2.208 77 E HA -0.123 4.227 4.350 0.000 0.000 0.193 77 E C 2.111 178.712 176.600 0.002 0.000 0.988 77 E CA 0.845 57.243 56.400 -0.002 0.000 0.828 77 E CB -0.020 29.689 29.700 0.014 0.000 0.763 77 E HN 0.634 nan 8.360 nan 0.000 0.478 78 I N 1.360 121.923 120.570 -0.011 0.000 2.277 78 I HA -0.186 3.984 4.170 0.000 0.000 0.243 78 I C 2.539 178.654 176.117 -0.003 0.000 1.094 78 I CA 0.770 62.066 61.300 -0.008 0.000 1.393 78 I CB -0.402 37.583 38.000 -0.025 0.000 1.078 78 I HN 0.251 nan 8.210 nan 0.000 0.417 79 I N -0.895 119.664 120.570 -0.019 0.000 2.700 79 I HA -0.226 3.944 4.170 0.000 0.000 0.261 79 I C 2.329 178.443 176.117 -0.004 0.000 1.219 79 I CA 1.315 62.608 61.300 -0.011 0.000 1.463 79 I CB -0.289 37.689 38.000 -0.036 0.000 1.092 79 I HN 0.154 nan 8.210 nan 0.000 0.452 80 L N 1.855 123.075 121.223 -0.006 0.000 2.068 80 L HA -0.030 4.310 4.340 0.000 0.000 0.204 80 L C 2.085 178.961 176.870 0.010 0.000 1.076 80 L CA 1.803 56.642 54.840 -0.001 0.000 0.753 80 L CB -0.886 41.172 42.059 -0.001 0.000 0.910 80 L HN 0.198 nan 8.230 nan 0.000 0.439 81 N N -0.797 117.916 118.700 0.021 0.000 2.289 81 N HA -0.152 4.588 4.740 0.000 0.000 0.184 81 N C 1.781 177.310 175.510 0.032 0.000 1.016 81 N CA 1.217 54.287 53.050 0.034 0.000 0.872 81 N CB -0.266 38.250 38.487 0.049 0.000 0.973 81 N HN 0.301 nan 8.380 nan 0.000 0.433 82 L N 0.587 121.828 121.223 0.030 0.000 2.083 82 L HA -0.130 4.210 4.340 0.000 0.000 0.209 82 L C 1.874 178.749 176.870 0.009 0.000 1.083 82 L CA 1.093 55.952 54.840 0.031 0.000 0.752 82 L CB -0.319 41.765 42.059 0.042 0.000 0.899 82 L HN 0.179 nan 8.230 nan 0.000 0.433 83 K N -0.149 120.253 120.400 0.004 0.000 2.209 83 K HA -0.214 4.106 4.320 0.000 0.000 0.204 83 K C 1.940 178.532 176.600 -0.012 0.000 1.048 83 K CA 1.080 57.361 56.287 -0.010 0.000 0.940 83 K CB -0.028 32.465 32.500 -0.013 0.000 0.729 83 K HN 0.118 nan 8.250 nan 0.000 0.451 84 E N 0.972 121.172 120.200 -0.001 0.000 2.152 84 E HA -0.047 4.303 4.350 0.000 0.000 0.192 84 E C 0.081 176.682 176.600 0.002 0.000 0.983 84 E CA 0.127 56.529 56.400 0.003 0.000 0.818 84 E CB 0.032 29.742 29.700 0.016 0.000 0.758 84 E HN 0.043 nan 8.360 nan 0.000 0.467 85 L N 0.678 121.899 121.223 -0.003 0.000 2.525 85 L HA 0.108 4.448 4.340 0.000 0.000 0.278 85 L C -0.507 176.342 176.870 -0.036 0.000 1.218 85 L CA 0.256 55.083 54.840 -0.021 0.000 0.878 85 L CB 1.013 43.042 42.059 -0.050 0.000 1.127 85 L HN -0.107 nan 8.230 nan 0.000 0.492 86 V N 7.158 127.049 119.914 -0.039 0.000 2.444 86 V HA 0.690 4.810 4.120 0.000 0.000 0.294 86 V C -0.413 175.631 176.094 -0.083 0.000 1.022 86 V CA -0.041 62.230 62.300 -0.049 0.000 0.850 86 V CB 1.768 33.578 31.823 -0.022 0.000 0.992 86 V HN 0.848 nan 8.190 nan 0.000 0.426 87 V N 4.378 124.211 119.914 -0.135 0.000 3.234 87 V HA 0.818 4.938 4.120 0.000 0.000 0.317 87 V C -0.370 175.549 176.094 -0.292 0.000 1.147 87 V CA -1.030 61.156 62.300 -0.190 0.000 1.037 87 V CB 1.974 33.672 31.823 -0.208 0.000 1.148 87 V HN 1.040 nan 8.190 nan 0.000 0.455 88 R N 0.931 121.240 120.500 -0.320 0.000 2.585 88 R HA 0.410 4.750 4.340 0.000 0.000 0.288 88 R C -2.088 174.093 176.300 -0.198 0.000 1.194 88 R CA -0.367 55.535 56.100 -0.331 0.000 1.006 88 R CB 1.177 31.395 30.300 -0.137 0.000 1.229 88 R HN 0.709 nan 8.270 nan 0.000 0.412 89 F N 3.345 123.293 119.950 -0.004 0.000 2.368 89 F HA 0.388 4.915 4.527 0.000 0.000 0.315 89 F C 1.405 177.202 175.800 -0.004 0.000 1.145 89 F CA -0.964 57.032 58.000 -0.007 0.000 1.095 89 F CB 0.586 39.578 39.000 -0.014 0.000 1.286 89 F HN 0.402 nan 8.300 nan 0.000 0.530 90 L N 0.223 121.571 121.223 0.209 0.000 2.858 90 L HA 0.261 4.601 4.340 0.000 0.000 0.251 90 L C -0.860 176.062 176.870 0.087 0.000 1.149 90 L CA -0.078 54.827 54.840 0.108 0.000 0.955 90 L CB -0.340 41.764 42.059 0.075 0.000 1.289 90 L HN 0.758 nan 8.230 nan 0.000 0.542 91 N N -3.596 115.164 118.700 0.100 0.000 2.598 91 N HA 0.302 5.042 4.740 0.000 0.000 0.263 91 N C -2.562 172.973 175.510 0.042 0.000 1.254 91 N CA -1.548 51.535 53.050 0.055 0.000 0.863 91 N CB 0.915 39.419 38.487 0.027 0.000 1.586 91 N HN -0.390 nan 8.380 nan 0.000 0.491 92 P HA -0.242 nan 4.420 nan 0.000 0.220 92 P C 0.808 178.088 177.300 -0.033 0.000 1.155 92 P CA 1.886 64.987 63.100 0.002 0.000 0.880 92 P CB 0.090 31.787 31.700 -0.005 0.000 0.790 93 S N -1.266 114.410 115.700 -0.040 0.000 2.444 93 S HA -0.155 4.315 4.470 0.000 0.000 0.244 93 S C 0.746 175.271 174.600 -0.125 0.000 1.025 93 S CA 0.926 59.087 58.200 -0.066 0.000 0.995 93 S CB -0.881 62.288 63.200 -0.052 0.000 0.781 93 S HN 0.110 nan 8.310 nan 0.000 0.496 94 L N 1.648 122.767 121.223 -0.173 0.000 2.314 94 L HA 0.363 4.703 4.340 0.000 0.000 0.275 94 L C 0.868 177.491 176.870 -0.412 0.000 1.068 94 L CA -0.155 54.446 54.840 -0.398 0.000 0.894 94 L CB 1.129 42.793 42.059 -0.658 0.000 1.275 94 L HN -0.129 nan 8.230 nan 0.000 0.432 95 Q N 0.256 119.887 119.800 -0.282 0.000 2.200 95 Q HA 0.122 4.462 4.340 0.000 0.000 0.197 95 Q C 0.723 176.612 176.000 -0.185 0.000 0.953 95 Q CA 0.773 56.474 55.803 -0.170 0.000 0.851 95 Q CB 0.660 29.335 28.738 -0.104 0.000 0.938 95 Q HN 0.516 nan 8.270 nan 0.000 0.488 96 T N 0.202 114.623 114.554 -0.222 0.000 2.965 96 T HA 0.591 4.941 4.350 0.000 0.000 0.306 96 T C -1.502 173.077 174.700 -0.201 0.000 0.991 96 T CA -0.614 61.393 62.100 -0.155 0.000 1.001 96 T CB 0.571 69.394 68.868 -0.075 0.000 0.984 96 T HN -0.121 nan 8.240 nan 0.000 0.446 97 V N 5.186 124.978 119.914 -0.204 0.000 2.459 97 V HA 0.518 4.638 4.120 0.000 0.000 0.295 97 V C 0.395 176.479 176.094 -0.017 0.000 1.029 97 V CA -0.750 61.460 62.300 -0.150 0.000 0.874 97 V CB 2.034 33.726 31.823 -0.218 0.000 0.985 97 V HN 0.970 nan 8.190 nan 0.000 0.438 98 T N 6.414 120.966 114.554 -0.004 0.000 2.832 98 T HA 0.479 4.829 4.350 0.000 0.000 0.313 98 T C -0.249 174.492 174.700 0.068 0.000 1.035 98 T CA -0.298 61.824 62.100 0.037 0.000 0.950 98 T CB 0.268 69.156 68.868 0.033 0.000 0.984 98 T HN 0.238 nan 8.240 nan 0.000 0.486 99 L N 4.205 125.475 121.223 0.079 0.000 2.410 99 L HA 0.356 4.696 4.340 0.000 0.000 0.273 99 L C 0.133 177.199 176.870 0.326 0.000 1.152 99 L CA 0.200 55.128 54.840 0.146 0.000 0.855 99 L CB 0.224 42.236 42.059 -0.078 0.000 1.129 99 L HN 0.466 nan 8.230 nan 0.000 0.463 100 L N 4.870 126.283 121.223 0.317 0.000 2.334 100 L HA 0.708 5.048 4.340 0.000 0.000 0.275 100 L C -0.476 176.488 176.870 0.157 0.000 1.036 100 L CA -0.616 54.361 54.840 0.228 0.000 0.807 100 L CB 1.634 43.766 42.059 0.121 0.000 1.231 100 L HN 0.471 nan 8.230 nan 0.000 0.438 101 L N 2.772 123.971 121.223 -0.039 0.000 2.549 101 L HA 0.519 4.859 4.340 0.000 0.000 0.259 101 L C -1.385 175.377 176.870 -0.180 0.000 0.934 101 L CA -0.431 54.232 54.840 -0.296 0.000 0.865 101 L CB 2.020 43.537 42.059 -0.902 0.000 1.352 101 L HN 0.636 nan 8.230 nan 0.000 0.410 102 K N 4.301 124.605 120.400 -0.160 0.000 2.695 102 K HA 0.793 5.113 4.320 0.000 0.000 0.255 102 K C -2.073 174.466 176.600 -0.102 0.000 1.016 102 K CA -0.258 55.967 56.287 -0.103 0.000 0.928 102 K CB 1.759 34.228 32.500 -0.052 0.000 1.235 102 K HN 0.693 nan 8.250 nan 0.000 0.467 103 A N 3.869 126.627 122.820 -0.104 0.000 2.435 103 A HA 0.727 5.047 4.320 0.000 0.000 0.304 103 A C -1.251 176.295 177.584 -0.064 0.000 1.064 103 A CA -0.651 51.335 52.037 -0.086 0.000 0.727 103 A CB 1.417 20.353 19.000 -0.106 0.000 1.284 103 A HN 0.773 nan 8.150 nan 0.000 0.415 104 E N -0.035 120.137 120.200 -0.048 0.000 2.445 104 E HA 0.658 5.008 4.350 0.000 0.000 0.273 104 E C 0.103 176.686 176.600 -0.029 0.000 0.961 104 E CA -0.504 55.874 56.400 -0.036 0.000 0.807 104 E CB 1.954 31.637 29.700 -0.029 0.000 1.362 104 E HN 1.852 nan 8.360 nan 0.000 0.453 105 G N 0.972 109.759 108.800 -0.022 0.000 2.915 105 G HA2 -0.191 3.769 3.960 0.000 0.000 0.337 105 G HA3 -0.191 3.769 3.960 0.000 0.000 0.337 105 G C -2.618 172.273 174.900 -0.014 0.000 1.477 105 G CA -1.141 43.950 45.100 -0.016 0.000 0.916 105 G HN 0.347 nan 8.290 nan 0.000 0.550 106 P HA 0.215 nan 4.420 nan 0.000 0.252 106 P C -0.051 177.248 177.300 -0.003 0.000 1.183 106 P CA 1.055 64.153 63.100 -0.003 0.000 0.973 106 P CB 0.191 31.891 31.700 -0.000 0.000 0.990 107 K N 2.320 122.718 120.400 -0.003 0.000 2.562 107 K HA 0.222 4.542 4.320 0.000 0.000 0.267 107 K C -1.026 175.575 176.600 0.002 0.000 0.938 107 K CA -0.593 55.692 56.287 -0.003 0.000 0.840 107 K CB 1.764 34.254 32.500 -0.018 0.000 1.390 107 K HN 0.126 nan 8.250 nan 0.000 0.428 108 E N 2.755 122.966 120.200 0.019 0.000 2.026 108 E HA 0.128 4.478 4.350 0.000 0.000 0.253 108 E C -0.478 176.110 176.600 -0.021 0.000 1.056 108 E CA -0.501 55.924 56.400 0.042 0.000 0.927 108 E CB 1.075 30.848 29.700 0.121 0.000 1.172 108 E HN 0.252 nan 8.360 nan 0.000 0.445 109 V N 3.843 123.704 119.914 -0.087 0.000 2.479 109 V HA -0.132 3.988 4.120 0.000 0.000 0.284 109 V C 0.557 176.568 176.094 -0.138 0.000 0.981 109 V CA 0.864 63.089 62.300 -0.125 0.000 1.139 109 V CB -0.700 31.023 31.823 -0.166 0.000 0.947 109 V HN 0.464 nan 8.190 nan 0.000 0.468 110 K N 3.662 124.028 120.400 -0.057 0.000 2.267 110 K HA 0.725 5.045 4.320 0.000 0.000 0.236 110 K C 1.343 177.986 176.600 0.072 0.000 1.030 110 K CA -0.239 56.051 56.287 0.004 0.000 0.930 110 K CB 0.858 33.388 32.500 0.050 0.000 1.182 110 K HN 0.445 nan 8.250 nan 0.000 0.474 111 A N 0.943 123.859 122.820 0.160 0.000 2.119 111 A HA -0.127 4.193 4.320 0.000 0.000 0.217 111 A C 1.850 179.634 177.584 0.333 0.000 1.153 111 A CA 1.152 53.391 52.037 0.336 0.000 0.692 111 A CB -0.631 18.493 19.000 0.207 0.000 0.799 111 A HN 0.749 nan 8.150 nan 0.000 0.458 112 R N -0.465 120.137 120.500 0.170 0.000 2.280 112 R HA -0.055 4.285 4.340 0.000 0.000 0.207 112 R C -0.007 176.364 176.300 0.118 0.000 1.043 112 R CA 1.325 57.505 56.100 0.135 0.000 1.006 112 R CB -0.410 29.938 30.300 0.080 0.000 0.885 112 R HN 0.251 nan 8.270 nan 0.000 0.467 113 D N 0.559 121.002 120.400 0.071 0.000 2.363 113 D HA 0.003 4.643 4.640 0.000 0.000 0.220 113 D C -0.245 176.006 176.300 -0.081 0.000 0.994 113 D CA 0.422 54.398 54.000 -0.041 0.000 0.890 113 D CB -0.087 40.630 40.800 -0.140 0.000 0.906 113 D HN 0.120 nan 8.370 nan 0.000 0.530 114 F N 1.289 121.246 119.950 0.011 0.000 2.484 114 F HA 0.085 4.612 4.527 -0.000 0.000 0.360 114 F C 0.754 176.566 175.800 0.021 0.000 1.101 114 F CA -1.205 56.805 58.000 0.018 0.000 1.251 114 F CB 0.452 39.467 39.000 0.025 0.000 1.132 114 F HN -0.191 nan 8.300 nan 0.000 0.570 115 L N 3.358 124.691 121.223 0.183 0.000 2.499 115 L HA 0.356 4.696 4.340 0.000 0.000 0.273 115 L C -2.586 174.363 176.870 0.132 0.000 1.195 115 L CA -1.804 53.107 54.840 0.118 0.000 0.882 115 L CB -1.078 41.031 42.059 0.082 0.000 1.133 115 L HN 0.288 nan 8.230 nan 0.000 0.483 116 P HA 0.201 nan 4.420 nan 0.000 0.267 116 P C -0.955 176.387 177.300 0.071 0.000 1.200 116 P CA -0.086 63.064 63.100 0.082 0.000 0.772 116 P CB 0.807 32.544 31.700 0.062 0.000 0.855 117 V N 2.022 121.976 119.914 0.067 0.000 2.577 117 V HA 0.426 4.546 4.120 0.000 0.000 0.303 117 V C 1.103 177.226 176.094 0.047 0.000 1.042 117 V CA -0.345 61.986 62.300 0.052 0.000 0.872 117 V CB 0.921 32.776 31.823 0.053 0.000 0.998 117 V HN 0.752 nan 8.190 nan 0.000 0.423 118 A N 3.694 126.533 122.820 0.032 0.000 2.182 118 A HA -0.300 4.020 4.320 0.000 0.000 0.235 118 A C 1.342 178.949 177.584 0.038 0.000 1.757 118 A CA 2.890 54.944 52.037 0.027 0.000 0.923 118 A CB -0.942 18.066 19.000 0.012 0.000 0.784 118 A HN 0.925 nan 8.150 nan 0.000 0.514 119 D N -1.246 119.174 120.400 0.035 0.000 2.338 119 D HA 0.325 4.965 4.640 0.000 0.000 0.239 119 D C -0.279 176.091 176.300 0.118 0.000 1.095 119 D CA 0.316 54.350 54.000 0.057 0.000 0.888 119 D CB -0.002 40.817 40.800 0.032 0.000 0.899 119 D HN 0.177 nan 8.370 nan 0.000 0.525 120 V N 0.391 120.377 119.914 0.119 0.000 2.680 120 V HA 0.383 4.503 4.120 0.000 0.000 0.309 120 V C -0.069 176.084 176.094 0.100 0.000 1.052 120 V CA -1.022 61.385 62.300 0.178 0.000 0.908 120 V CB 2.519 34.475 31.823 0.221 0.000 1.001 120 V HN -0.040 nan 8.190 nan 0.000 0.431 121 E N 3.130 123.374 120.200 0.073 0.000 2.288 121 E HA 0.632 4.982 4.350 0.000 0.000 0.268 121 E C -1.681 174.921 176.600 0.003 0.000 0.885 121 E CA -0.803 55.618 56.400 0.034 0.000 0.767 121 E CB 2.301 32.016 29.700 0.025 0.000 1.220 121 E HN 0.656 nan 8.360 nan 0.000 0.427 122 I N 4.954 125.527 120.570 0.005 0.000 2.390 122 I HA 0.121 4.291 4.170 0.000 0.000 0.283 122 I C 0.961 177.077 176.117 -0.001 0.000 1.016 122 I CA -0.599 60.693 61.300 -0.013 0.000 1.151 122 I CB 1.305 39.303 38.000 -0.004 0.000 1.293 122 I HN 0.602 nan 8.210 nan 0.000 0.458 123 M N 3.277 122.870 119.600 -0.012 0.000 2.562 123 M HA 0.026 4.506 4.480 0.000 0.000 0.257 123 M C 0.766 177.074 176.300 0.013 0.000 1.099 123 M CA 0.908 56.209 55.300 0.002 0.000 1.099 123 M CB -0.874 31.724 32.600 -0.004 0.000 1.427 123 M HN 0.440 nan 8.290 nan 0.000 0.489 124 N N 0.463 119.169 118.700 0.010 0.000 2.761 124 N HA 0.180 4.920 4.740 0.000 0.000 0.317 124 N C -2.019 173.518 175.510 0.045 0.000 1.546 124 N CA -1.453 51.612 53.050 0.025 0.000 1.015 124 N CB 0.710 39.206 38.487 0.014 0.000 1.343 124 N HN 0.007 nan 8.380 nan 0.000 0.504 125 P HA -0.100 nan 4.420 nan 0.000 0.212 125 P C 0.319 177.664 177.300 0.076 0.000 1.178 125 P CA 1.471 64.612 63.100 0.068 0.000 0.915 125 P CB 0.274 32.007 31.700 0.055 0.000 0.788 126 D N -1.321 119.117 120.400 0.064 0.000 2.378 126 D HA 0.002 4.642 4.640 0.000 0.000 0.227 126 D C 0.509 176.860 176.300 0.086 0.000 1.012 126 D CA 0.075 54.117 54.000 0.069 0.000 0.905 126 D CB -0.766 40.068 40.800 0.057 0.000 0.895 126 D HN 0.058 nan 8.370 nan 0.000 0.532 127 L N 1.383 122.656 121.223 0.085 0.000 2.559 127 L HA 0.046 4.386 4.340 0.000 0.000 0.274 127 L C -0.060 176.880 176.870 0.116 0.000 1.205 127 L CA 0.067 54.964 54.840 0.095 0.000 0.907 127 L CB 0.182 42.288 42.059 0.078 0.000 1.153 127 L HN 0.056 nan 8.230 nan 0.000 0.490 128 H N 5.053 124.147 119.070 0.041 0.000 2.610 128 H HA 0.315 4.871 4.556 0.000 0.000 0.336 128 H C 0.477 175.830 175.328 0.041 0.000 1.087 128 H CA -0.040 56.028 56.048 0.035 0.000 1.405 128 H CB 0.767 30.541 29.762 0.021 0.000 1.460 128 H HN 0.613 nan 8.280 nan 0.000 0.538 129 I N 2.604 122.840 120.570 -0.557 0.000 4.338 129 I HA 0.417 4.587 4.170 0.000 0.000 0.315 129 I C 0.459 176.342 176.117 -0.390 0.000 1.262 129 I CA 0.715 61.832 61.300 -0.304 0.000 1.298 129 I CB -0.586 37.335 38.000 -0.132 0.000 1.257 129 I HN 0.615 nan 8.210 nan 0.000 0.444 130 A N 0.927 123.337 122.820 -0.683 0.000 2.549 130 A HA 0.572 4.892 4.320 0.000 0.000 0.291 130 A C -0.722 176.781 177.584 -0.134 0.000 1.034 130 A CA -0.185 51.690 52.037 -0.270 0.000 0.655 130 A CB 0.489 19.410 19.000 -0.132 0.000 1.299 130 A HN 0.102 nan 8.150 nan 0.000 0.427 131 T N 0.123 114.715 114.554 0.063 0.000 2.912 131 T HA 0.607 4.957 4.350 0.000 0.000 0.326 131 T C -0.703 174.015 174.700 0.030 0.000 1.080 131 T CA -0.404 61.751 62.100 0.092 0.000 1.000 131 T CB 0.014 68.963 68.868 0.134 0.000 1.008 131 T HN 0.524 nan 8.240 nan 0.000 0.473 132 L N 3.702 124.927 121.223 0.004 0.000 2.350 132 L HA 0.494 4.834 4.340 0.000 0.000 0.275 132 L C 0.902 177.771 176.870 -0.001 0.000 1.099 132 L CA -0.026 54.809 54.840 -0.009 0.000 0.808 132 L CB 0.871 42.913 42.059 -0.027 0.000 1.149 132 L HN 0.831 nan 8.230 nan 0.000 0.442 133 E N 1.421 121.619 120.200 -0.003 0.000 3.032 133 E HA 0.387 4.737 4.350 0.000 0.000 0.229 133 E C -0.805 175.792 176.600 -0.006 0.000 0.857 133 E CA -0.904 55.495 56.400 -0.001 0.000 1.257 133 E CB 0.367 30.067 29.700 0.000 0.000 1.676 133 E HN 0.295 nan 8.360 nan 0.000 0.480 134 E N 0.061 120.259 120.200 -0.004 0.000 2.384 134 E HA 0.183 4.533 4.350 0.000 0.000 0.266 134 E C 0.394 176.989 176.600 -0.008 0.000 1.012 134 E CA 0.924 57.320 56.400 -0.006 0.000 0.901 134 E CB 0.812 30.510 29.700 -0.004 0.000 0.967 134 E HN 0.837 nan 8.360 nan 0.000 0.435 135 G N 2.788 111.582 108.800 -0.010 0.000 2.249 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 135 G C 0.549 175.440 174.900 -0.015 0.000 1.036 135 G CA 0.189 45.282 45.100 -0.011 0.000 0.824 135 G HN 0.664 nan 8.290 nan 0.000 0.504 136 G N 0.110 108.899 108.800 -0.018 0.000 2.404 136 G HA2 0.567 4.527 3.960 0.000 0.000 0.316 136 G HA3 0.567 4.527 3.960 0.000 0.000 0.316 136 G C 0.273 175.154 174.900 -0.031 0.000 1.074 136 G CA -0.712 44.373 45.100 -0.024 0.000 0.989 136 G HN 0.326 nan 8.290 nan 0.000 0.430 137 R N 1.934 122.414 120.500 -0.034 0.000 2.297 137 R HA 0.406 4.746 4.340 0.000 0.000 0.308 137 R C -1.118 175.151 176.300 -0.052 0.000 1.029 137 R CA -0.858 55.219 56.100 -0.039 0.000 0.929 137 R CB 1.861 32.141 30.300 -0.033 0.000 1.046 137 R HN 0.396 nan 8.270 nan 0.000 0.461 138 L N 3.497 124.685 121.223 -0.059 0.000 2.563 138 L HA 0.303 4.643 4.340 0.000 0.000 0.259 138 L C -1.322 175.501 176.870 -0.078 0.000 1.034 138 L CA -0.169 54.626 54.840 -0.075 0.000 0.899 138 L CB 0.980 42.987 42.059 -0.086 0.000 1.159 138 L HN 0.460 nan 8.230 nan 0.000 0.456 139 N N 6.154 124.815 118.700 -0.064 0.000 2.443 139 N HA 0.739 5.479 4.740 0.000 0.000 0.269 139 N C -1.098 174.398 175.510 -0.024 0.000 0.985 139 N CA -0.235 52.791 53.050 -0.039 0.000 0.921 139 N CB 1.407 39.890 38.487 -0.007 0.000 1.195 139 N HN 0.739 nan 8.380 nan 0.000 0.492 140 M N 0.690 120.287 119.600 -0.005 0.000 2.664 140 M HA 0.619 5.099 4.480 0.000 0.000 0.279 140 M C -1.517 174.862 176.300 0.131 0.000 1.275 140 M CA -0.753 54.578 55.300 0.053 0.000 0.829 140 M CB 2.546 35.152 32.600 0.010 0.000 1.727 140 M HN 0.091 nan 8.290 nan 0.000 0.459 141 E N 1.587 121.909 120.200 0.203 0.000 2.283 141 E HA 0.510 4.860 4.350 0.000 0.000 0.258 141 E C -1.302 175.421 176.600 0.204 0.000 0.893 141 E CA -1.037 55.489 56.400 0.210 0.000 0.798 141 E CB 2.796 32.608 29.700 0.187 0.000 1.242 141 E HN 0.628 nan 8.360 nan 0.000 0.414 142 V N 0.955 120.998 119.914 0.214 0.000 2.357 142 V HA 0.576 4.696 4.120 0.000 0.000 0.284 142 V C -0.031 176.122 176.094 0.097 0.000 1.018 142 V CA -1.042 61.351 62.300 0.155 0.000 0.841 142 V CB 1.212 33.137 31.823 0.171 0.000 0.991 142 V HN 0.523 nan 8.190 nan 0.000 0.437 143 R N 3.901 124.450 120.500 0.082 0.000 2.738 143 R HA 0.651 4.991 4.340 0.000 0.000 0.268 143 R C -0.810 175.530 176.300 0.067 0.000 1.062 143 R CA 0.163 56.300 56.100 0.060 0.000 1.158 143 R CB 1.054 31.382 30.300 0.047 0.000 1.046 143 R HN 0.750 nan 8.270 nan 0.000 0.493 144 V N 3.256 123.225 119.914 0.092 0.000 2.711 144 V HA 0.324 4.444 4.120 0.000 0.000 0.304 144 V C -1.250 174.994 176.094 0.250 0.000 1.097 144 V CA -0.758 61.648 62.300 0.176 0.000 0.906 144 V CB 2.196 34.157 31.823 0.230 0.000 1.015 144 V HN 0.890 nan 8.190 nan 0.000 0.427 145 D N 2.046 122.616 120.400 0.282 0.000 2.531 145 D HA 0.556 5.196 4.640 0.000 0.000 0.244 145 D C -0.624 175.822 176.300 0.243 0.000 1.090 145 D CA -0.748 53.395 54.000 0.238 0.000 0.989 145 D CB 1.593 42.463 40.800 0.115 0.000 1.433 145 D HN 0.407 nan 8.370 nan 0.000 0.492 146 R N 1.013 121.571 120.500 0.096 0.000 2.265 146 R HA 0.714 5.054 4.340 0.000 0.000 0.328 146 R C -0.625 175.366 176.300 -0.515 0.000 0.969 146 R CA -0.328 55.711 56.100 -0.102 0.000 0.832 146 R CB 0.476 30.846 30.300 0.115 0.000 1.139 146 R HN 0.620 nan 8.270 nan 0.000 0.457 147 G N 1.569 109.613 108.800 -1.260 0.000 3.021 147 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 147 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 147 G C -1.266 173.042 174.900 -0.986 0.000 1.291 147 G CA -0.155 44.086 45.100 -1.431 0.000 0.834 147 G HN 0.491 nan 8.290 nan 0.000 0.564 148 V N -2.794 116.897 119.914 -0.373 0.000 2.808 148 V HA 0.893 5.013 4.120 0.000 0.000 0.308 148 V C 0.670 176.994 176.094 0.385 0.000 1.099 148 V CA 0.330 62.688 62.300 0.097 0.000 0.920 148 V CB 0.740 32.583 31.823 0.034 0.000 1.014 148 V HN 2.689 nan 8.190 nan 0.000 0.425 149 G N 2.743 111.770 108.800 0.378 0.000 2.562 149 G HA2 -0.172 3.788 3.960 0.000 0.000 0.250 149 G HA3 -0.172 3.788 3.960 0.000 0.000 0.250 149 G C -0.939 174.152 174.900 0.319 0.000 1.269 149 G CA 0.532 45.814 45.100 0.304 0.000 0.919 149 G HN 2.353 nan 8.290 nan 0.000 0.574 150 Y N 0.114 120.470 120.300 0.092 0.000 2.341 150 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 150 Y C -0.172 175.752 175.900 0.040 0.000 1.014 150 Y CA -1.152 56.948 58.100 -0.000 0.000 1.111 150 Y CB 1.880 40.336 38.460 -0.007 0.000 1.194 150 Y HN 0.711 nan 8.280 nan 0.000 0.462 151 V N 8.899 128.554 119.914 -0.432 0.000 2.380 151 V HA 0.369 4.489 4.120 0.000 0.000 0.286 151 V C -2.437 173.346 176.094 -0.518 0.000 1.015 151 V CA -2.114 59.932 62.300 -0.424 0.000 0.834 151 V CB 1.344 33.207 31.823 0.067 0.000 1.009 151 V HN 0.729 nan 8.190 nan 0.000 0.428 152 P HA 0.109 nan 4.420 nan 0.000 0.265 152 P C 0.854 177.929 177.300 -0.376 0.000 1.193 152 P CA 0.072 62.939 63.100 -0.388 0.000 0.765 152 P CB 0.924 32.461 31.700 -0.272 0.000 0.823 153 A N 3.240 125.892 122.820 -0.280 0.000 2.084 153 A HA -0.238 4.082 4.320 0.000 0.000 0.221 153 A C 1.763 179.070 177.584 -0.462 0.000 1.161 153 A CA 1.712 53.463 52.037 -0.476 0.000 0.653 153 A CB -0.886 18.040 19.000 -0.123 0.000 0.802 153 A HN 0.491 nan 8.150 nan 0.000 0.457 154 E N -0.360 119.680 120.200 -0.267 0.000 2.112 154 E HA -0.058 4.292 4.350 0.000 0.000 0.190 154 E C 1.940 178.429 176.600 -0.186 0.000 0.979 154 E CA 1.258 57.558 56.400 -0.166 0.000 0.814 154 E CB -0.166 29.484 29.700 -0.083 0.000 0.762 154 E HN 0.692 nan 8.360 nan 0.000 0.460 155 K N 0.074 120.329 120.400 -0.242 0.000 2.001 155 K HA -0.149 4.171 4.320 0.000 0.000 0.208 155 K C 2.245 178.787 176.600 -0.096 0.000 1.048 155 K CA 1.643 57.837 56.287 -0.154 0.000 0.932 155 K CB -0.082 32.328 32.500 -0.150 0.000 0.715 155 K HN 0.417 nan 8.250 nan 0.000 0.437 156 H N -1.871 117.188 119.070 -0.019 0.000 2.329 156 H HA 0.120 4.676 4.556 -0.000 0.000 0.306 156 H C 0.824 176.160 175.328 0.013 0.000 1.062 156 H CA 0.814 56.865 56.048 0.005 0.000 1.364 156 H CB -0.500 29.277 29.762 0.024 0.000 1.409 156 H HN 0.302 nan 8.280 nan 0.000 0.519 157 G N 3.482 112.306 108.800 0.039 0.000 2.415 157 G HA2 -0.214 3.746 3.960 0.000 0.000 0.283 157 G HA3 -0.214 3.746 3.960 0.000 0.000 0.283 157 G C -0.128 174.883 174.900 0.186 0.000 1.014 157 G CA 0.239 45.399 45.100 0.100 0.000 1.323 157 G HN 0.328 nan 8.290 nan 0.000 0.502 158 I N 0.147 120.886 120.570 0.281 0.000 2.836 158 I HA 0.208 4.378 4.170 0.000 0.000 0.285 158 I C 1.023 177.199 176.117 0.097 0.000 1.174 158 I CA 0.343 61.731 61.300 0.147 0.000 1.405 158 I CB 0.879 38.937 38.000 0.096 0.000 1.385 158 I HN 0.365 nan 8.210 nan 0.000 0.594 159 K N 3.821 124.258 120.400 0.061 0.000 2.842 159 K HA 0.231 4.551 4.320 0.000 0.000 0.176 159 K C -0.390 176.221 176.600 0.018 0.000 1.080 159 K CA -0.328 55.985 56.287 0.044 0.000 0.954 159 K CB 0.879 33.401 32.500 0.037 0.000 1.203 159 K HN 0.362 nan 8.250 nan 0.000 0.611 160 D N 1.372 121.780 120.400 0.014 0.000 2.121 160 D HA 0.021 4.661 4.640 0.000 0.000 0.209 160 D C 0.112 176.372 176.300 -0.067 0.000 0.981 160 D CA 1.138 55.124 54.000 -0.024 0.000 0.875 160 D CB 0.421 41.209 40.800 -0.021 0.000 1.016 160 D HN 0.174 nan 8.370 nan 0.000 0.452 161 R N 0.685 121.129 120.500 -0.094 0.000 2.514 161 R HA 0.391 4.731 4.340 0.000 0.000 0.301 161 R C 1.286 177.578 176.300 -0.014 0.000 0.962 161 R CA -0.303 55.694 56.100 -0.172 0.000 0.882 161 R CB 1.953 31.895 30.300 -0.596 0.000 1.143 161 R HN 0.144 nan 8.270 nan 0.000 0.452 162 I N -0.392 120.182 120.570 0.007 0.000 2.381 162 I HA -0.321 3.849 4.170 0.000 0.000 0.255 162 I C 0.686 176.879 176.117 0.126 0.000 1.140 162 I CA 1.695 63.032 61.300 0.062 0.000 1.404 162 I CB -0.298 37.732 38.000 0.050 0.000 1.075 162 I HN 0.560 nan 8.210 nan 0.000 0.433 163 N N 1.525 120.355 118.700 0.217 0.000 2.353 163 N HA 0.284 5.024 4.740 0.000 0.000 0.185 163 N C 0.919 176.598 175.510 0.282 0.000 1.098 163 N CA 0.160 53.369 53.050 0.265 0.000 0.872 163 N CB 0.193 38.887 38.487 0.345 0.000 0.970 163 N HN 0.451 nan 8.380 nan 0.000 0.467 164 A N 1.712 124.745 122.820 0.355 0.000 2.409 164 A HA 0.365 4.685 4.320 0.000 0.000 0.246 164 A C 0.239 177.916 177.584 0.155 0.000 1.099 164 A CA 0.005 52.223 52.037 0.302 0.000 0.789 164 A CB 0.015 19.160 19.000 0.241 0.000 1.053 164 A HN 0.344 nan 8.150 nan 0.000 0.503 165 I N -2.315 118.324 120.570 0.115 0.000 2.533 165 I HA 0.590 4.760 4.170 0.000 0.000 0.290 165 I C -3.069 173.097 176.117 0.081 0.000 1.056 165 I CA -2.659 58.685 61.300 0.073 0.000 1.057 165 I CB 2.412 40.421 38.000 0.016 0.000 1.240 165 I HN 0.203 nan 8.210 nan 0.000 0.423 166 P HA 0.289 nan 4.420 nan 0.000 0.279 166 P C -0.683 176.684 177.300 0.112 0.000 1.239 166 P CA -0.282 62.905 63.100 0.145 0.000 0.789 166 P CB 1.446 33.221 31.700 0.125 0.000 0.933 167 V N -0.388 119.634 119.914 0.179 0.000 2.815 167 V HA 0.461 4.581 4.120 0.000 0.000 0.314 167 V C -0.181 176.013 176.094 0.167 0.000 1.064 167 V CA -1.016 61.352 62.300 0.113 0.000 0.952 167 V CB 1.813 33.679 31.823 0.071 0.000 1.020 167 V HN 0.353 nan 8.190 nan 0.000 0.439 168 D N 2.423 122.886 120.400 0.104 0.000 2.458 168 D HA 0.352 4.992 4.640 0.000 0.000 0.243 168 D C 0.215 176.569 176.300 0.090 0.000 1.146 168 D CA 0.491 54.575 54.000 0.139 0.000 0.877 168 D CB 1.711 42.627 40.800 0.195 0.000 1.176 168 D HN 0.971 nan 8.370 nan 0.000 0.461 169 A N 2.800 125.645 122.820 0.041 0.000 2.269 169 A HA 0.392 4.712 4.320 0.000 0.000 0.302 169 A C -0.094 177.211 177.584 -0.465 0.000 1.266 169 A CA -0.659 51.176 52.037 -0.335 0.000 0.894 169 A CB 0.551 19.268 19.000 -0.471 0.000 1.147 169 A HN 0.366 nan 8.150 nan 0.000 0.537 170 V N 3.979 123.602 119.914 -0.485 0.000 2.313 170 V HA 0.337 4.457 4.120 0.000 0.000 0.278 170 V C 0.045 175.954 176.094 -0.307 0.000 1.017 170 V CA -0.153 61.980 62.300 -0.278 0.000 0.823 170 V CB -0.018 31.740 31.823 -0.109 0.000 1.010 170 V HN 0.861 nan 8.190 nan 0.000 0.443 171 F N 1.257 121.262 119.950 0.091 0.000 2.293 171 F HA 0.178 4.705 4.527 -0.000 0.000 0.272 171 F C 1.949 177.776 175.800 0.045 0.000 1.053 171 F CA 0.689 58.722 58.000 0.055 0.000 1.152 171 F CB -0.714 38.319 39.000 0.055 0.000 1.119 171 F HN 0.446 nan 8.300 nan 0.000 0.564 172 S N 3.355 119.211 115.700 0.261 0.000 4.359 172 S HA -0.132 4.338 4.470 0.000 0.000 0.523 172 S C -1.772 172.906 174.600 0.131 0.000 0.950 172 S CA -0.607 57.690 58.200 0.161 0.000 1.346 172 S CB -0.153 63.125 63.200 0.129 0.000 0.952 172 S HN -0.039 nan 8.310 nan 0.000 0.516 173 P HA 0.011 nan 4.420 nan 0.000 0.225 173 P C -0.047 177.317 177.300 0.107 0.000 1.148 173 P CA 0.308 63.465 63.100 0.095 0.000 0.779 173 P CB 0.060 31.803 31.700 0.071 0.000 0.780 174 V N 1.274 121.258 119.914 0.117 0.000 2.555 174 V HA 0.089 4.209 4.120 0.000 0.000 0.286 174 V C 1.761 177.940 176.094 0.142 0.000 1.044 174 V CA 0.075 62.462 62.300 0.145 0.000 1.026 174 V CB 1.108 33.016 31.823 0.141 0.000 0.981 174 V HN 0.027 nan 8.190 nan 0.000 0.480 175 R N 3.290 123.900 120.500 0.183 0.000 2.090 175 R HA 0.172 4.512 4.340 0.000 0.000 0.219 175 R C 0.574 176.933 176.300 0.097 0.000 1.100 175 R CA 0.619 56.796 56.100 0.127 0.000 0.991 175 R CB 0.199 30.581 30.300 0.138 0.000 0.893 175 R HN 0.877 nan 8.270 nan 0.000 0.443 176 R N -1.314 119.303 120.500 0.194 0.000 2.644 176 R HA 0.360 4.700 4.340 0.000 0.000 0.257 176 R C -1.469 175.031 176.300 0.335 0.000 1.082 176 R CA -0.597 55.591 56.100 0.147 0.000 0.927 176 R CB 1.003 31.260 30.300 -0.072 0.000 1.258 176 R HN -0.219 nan 8.270 nan 0.000 0.459 177 V N 0.905 120.974 119.914 0.259 0.000 2.732 177 V HA 0.977 5.097 4.120 0.000 0.000 0.310 177 V C -0.268 176.003 176.094 0.296 0.000 1.053 177 V CA -0.307 62.186 62.300 0.323 0.000 0.957 177 V CB 1.666 33.644 31.823 0.260 0.000 1.018 177 V HN 1.044 nan 8.190 nan 0.000 0.452 178 A N 3.527 126.558 122.820 0.352 0.000 2.530 178 A HA 0.784 5.104 4.320 0.000 0.000 0.297 178 A C -1.250 176.491 177.584 0.263 0.000 1.059 178 A CA -0.503 51.661 52.037 0.212 0.000 0.782 178 A CB 1.086 20.224 19.000 0.230 0.000 1.301 178 A HN 1.221 nan 8.150 nan 0.000 0.394 179 F N 0.034 120.073 119.950 0.149 0.000 2.551 179 F HA 0.844 5.371 4.527 0.000 0.000 0.316 179 F C -0.352 175.513 175.800 0.109 0.000 1.089 179 F CA -0.733 57.347 58.000 0.133 0.000 0.915 179 F CB 1.591 40.656 39.000 0.107 0.000 1.186 179 F HN 0.531 nan 8.300 nan 0.000 0.456 180 Q N 1.926 121.873 119.800 0.244 0.000 2.345 180 Q HA 0.704 5.044 4.340 0.000 0.000 0.268 180 Q C -1.388 174.747 176.000 0.225 0.000 1.054 180 Q CA -1.365 54.529 55.803 0.153 0.000 0.835 180 Q CB 3.311 32.112 28.738 0.105 0.000 1.339 180 Q HN 0.685 nan 8.270 nan 0.000 0.447 181 V N 2.230 122.254 119.914 0.183 0.000 2.266 181 V HA 0.139 4.259 4.120 0.000 0.000 0.266 181 V C -0.430 175.732 176.094 0.112 0.000 1.036 181 V CA -0.640 61.761 62.300 0.168 0.000 0.828 181 V CB 0.468 32.405 31.823 0.189 0.000 1.081 181 V HN 0.711 nan 8.190 nan 0.000 0.449 182 E N 1.547 121.805 120.200 0.097 0.000 2.249 182 E HA 0.399 4.749 4.350 0.000 0.000 0.280 182 E C -0.961 175.679 176.600 0.067 0.000 1.016 182 E CA -0.880 55.563 56.400 0.073 0.000 0.830 182 E CB 1.452 31.191 29.700 0.064 0.000 1.081 182 E HN 0.403 nan 8.360 nan 0.000 0.395 183 D N 1.840 122.274 120.400 0.057 0.000 2.419 183 D HA 0.029 4.669 4.640 0.000 0.000 0.236 183 D C -0.375 175.953 176.300 0.046 0.000 1.165 183 D CA 0.766 54.797 54.000 0.051 0.000 0.882 183 D CB 1.344 42.170 40.800 0.043 0.000 1.201 183 D HN 0.448 nan 8.370 nan 0.000 0.443 184 T N 0.172 114.751 114.554 0.043 0.000 2.971 184 T HA 0.464 4.814 4.350 0.000 0.000 0.304 184 T C -1.009 173.709 174.700 0.030 0.000 1.038 184 T CA -1.083 61.039 62.100 0.036 0.000 1.007 184 T CB 0.799 69.691 68.868 0.039 0.000 1.055 184 T HN 0.391 nan 8.240 nan 0.000 0.451 185 R N 3.672 124.186 120.500 0.025 0.000 2.221 185 R HA 0.734 5.074 4.340 0.000 0.000 0.327 185 R C -1.267 175.043 176.300 0.017 0.000 1.033 185 R CA -0.587 55.525 56.100 0.020 0.000 0.887 185 R CB 0.317 30.627 30.300 0.018 0.000 1.057 185 R HN 0.374 nan 8.270 nan 0.000 0.455 186 L N 4.379 125.611 121.223 0.015 0.000 2.471 186 L HA 0.439 4.779 4.340 0.000 0.000 0.263 186 L C 1.130 178.005 176.870 0.009 0.000 0.985 186 L CA 0.271 55.118 54.840 0.012 0.000 0.868 186 L CB 1.907 43.973 42.059 0.011 0.000 1.203 186 L HN 0.996 nan 8.230 nan 0.000 0.429 187 G N 1.488 110.293 108.800 0.008 0.000 3.947 187 G HA2 -0.469 3.491 3.960 0.000 0.000 0.365 187 G HA3 -0.469 3.491 3.960 0.000 0.000 0.365 187 G C 0.923 175.827 174.900 0.007 0.000 1.532 187 G CA 1.471 46.575 45.100 0.007 0.000 1.426 187 G HN 0.552 nan 8.290 nan 0.000 0.794 188 Q N 0.236 120.040 119.800 0.007 0.000 1.742 188 Q HA 0.134 4.474 4.340 0.000 0.000 0.336 188 Q C 1.733 177.739 176.000 0.010 0.000 0.966 188 Q CA 0.908 56.715 55.803 0.007 0.000 0.893 188 Q CB -0.011 28.731 28.738 0.006 0.000 0.927 188 Q HN 0.573 nan 8.270 nan 0.000 0.417 189 R N -0.670 119.837 120.500 0.011 0.000 2.543 189 R HA 0.140 4.480 4.340 0.000 0.000 0.268 189 R C 0.405 176.716 176.300 0.017 0.000 1.067 189 R CA 0.374 56.483 56.100 0.015 0.000 1.142 189 R CB 0.950 31.260 30.300 0.017 0.000 1.110 189 R HN 0.348 nan 8.270 nan 0.000 0.549 190 T N 0.313 114.879 114.554 0.020 0.000 3.042 190 T HA -0.066 4.284 4.350 0.000 0.000 0.245 190 T C -0.053 174.665 174.700 0.029 0.000 1.029 190 T CA 0.324 62.438 62.100 0.023 0.000 1.120 190 T CB -0.071 68.810 68.868 0.021 0.000 0.917 190 T HN 0.677 nan 8.240 nan 0.000 0.467 191 D N 1.919 122.338 120.400 0.032 0.000 2.380 191 D HA 0.157 4.797 4.640 0.000 0.000 0.270 191 D C -0.911 175.418 176.300 0.047 0.000 1.363 191 D CA 0.371 54.395 54.000 0.040 0.000 1.057 191 D CB -0.515 40.309 40.800 0.041 0.000 1.096 191 D HN 0.245 nan 8.370 nan 0.000 0.524 192 L N 3.206 124.458 121.223 0.050 0.000 2.482 192 L HA 0.342 4.682 4.340 0.000 0.000 0.269 192 L C -0.535 176.374 176.870 0.066 0.000 0.967 192 L CA -1.152 53.721 54.840 0.054 0.000 0.851 192 L CB 1.988 44.071 42.059 0.039 0.000 1.242 192 L HN 0.162 nan 8.230 nan 0.000 0.404 193 D N 2.803 123.254 120.400 0.086 0.000 2.390 193 D HA 0.136 4.776 4.640 0.000 0.000 0.249 193 D C 0.023 176.377 176.300 0.090 0.000 1.144 193 D CA 0.365 54.425 54.000 0.100 0.000 0.880 193 D CB 1.044 41.927 40.800 0.138 0.000 1.182 193 D HN 0.259 nan 8.370 nan 0.000 0.451 194 K N 3.745 124.200 120.400 0.093 0.000 2.562 194 K HA 0.220 4.540 4.320 0.000 0.000 0.206 194 K C -1.062 175.607 176.600 0.115 0.000 1.033 194 K CA -0.796 55.546 56.287 0.091 0.000 1.029 194 K CB 0.377 32.922 32.500 0.076 0.000 1.393 194 K HN 0.275 nan 8.250 nan 0.000 0.539 195 L N 2.492 123.789 121.223 0.124 0.000 2.456 195 L HA 0.273 4.613 4.340 0.000 0.000 0.272 195 L C -0.382 176.589 176.870 0.168 0.000 1.189 195 L CA 1.195 56.126 54.840 0.152 0.000 0.846 195 L CB 1.364 43.492 42.059 0.116 0.000 1.111 195 L HN 0.599 nan 8.230 nan 0.000 0.475 196 T N 6.180 120.859 114.554 0.209 0.000 3.829 196 T HA 0.394 4.744 4.350 0.000 0.000 0.332 196 T C -1.096 173.765 174.700 0.268 0.000 0.845 196 T CA -0.684 61.546 62.100 0.217 0.000 1.010 196 T CB -0.195 68.768 68.868 0.159 0.000 1.051 196 T HN 0.693 nan 8.240 nan 0.000 0.465 197 L N 3.520 124.931 121.223 0.313 0.000 2.322 197 L HA 0.879 5.219 4.340 0.000 0.000 0.279 197 L C -0.021 177.071 176.870 0.371 0.000 1.036 197 L CA -1.240 53.813 54.840 0.355 0.000 0.807 197 L CB 1.339 43.594 42.059 0.328 0.000 1.226 197 L HN 0.586 nan 8.230 nan 0.000 0.433 198 R N 3.546 124.256 120.500 0.350 0.000 2.338 198 R HA 0.745 5.085 4.340 0.000 0.000 0.317 198 R C -1.185 175.296 176.300 0.303 0.000 0.968 198 R CA -0.670 55.594 56.100 0.273 0.000 0.849 198 R CB 1.441 31.950 30.300 0.348 0.000 1.128 198 R HN 0.678 nan 8.270 nan 0.000 0.448 199 I N 2.400 123.084 120.570 0.189 0.000 2.474 199 I HA 0.413 4.583 4.170 0.000 0.000 0.294 199 I C -0.304 175.882 176.117 0.116 0.000 1.005 199 I CA -0.776 60.688 61.300 0.274 0.000 1.113 199 I CB 1.770 39.954 38.000 0.306 0.000 1.289 199 I HN 0.436 nan 8.210 nan 0.000 0.436 200 W N 4.061 125.503 121.300 0.236 0.000 2.606 200 W HA 0.543 5.203 4.660 -0.000 0.000 0.332 200 W C -0.677 175.922 176.519 0.132 0.000 1.052 200 W CA -0.427 57.025 57.345 0.177 0.000 1.223 200 W CB 2.532 32.044 29.460 0.087 0.000 1.383 200 W HN 0.365 nan 8.180 nan 0.000 0.524 201 T N -1.245 113.488 114.554 0.297 0.000 2.956 201 T HA 0.047 4.397 4.350 0.000 0.000 0.312 201 T C 0.458 175.251 174.700 0.154 0.000 1.151 201 T CA -0.677 61.540 62.100 0.194 0.000 1.024 201 T CB 1.932 70.887 68.868 0.144 0.000 1.140 201 T HN 0.411 nan 8.240 nan 0.000 0.473 202 D N 0.818 121.286 120.400 0.115 0.000 2.311 202 D HA 0.101 4.741 4.640 0.000 0.000 0.212 202 D C 1.659 177.994 176.300 0.059 0.000 0.972 202 D CA 1.614 55.662 54.000 0.080 0.000 0.887 202 D CB -0.376 40.458 40.800 0.056 0.000 0.915 202 D HN 1.149 nan 8.370 nan 0.000 0.497 203 G N -0.940 107.895 108.800 0.057 0.000 2.541 203 G HA2 -0.320 3.640 3.960 0.000 0.000 0.201 203 G HA3 -0.320 3.640 3.960 0.000 0.000 0.201 203 G C 1.260 176.167 174.900 0.012 0.000 1.026 203 G CA 0.591 45.712 45.100 0.036 0.000 0.687 203 G HN 0.350 nan 8.290 nan 0.000 0.492 204 S N 0.032 115.728 115.700 -0.007 0.000 2.380 204 S HA -0.043 4.427 4.470 0.000 0.000 0.229 204 S C 1.669 176.258 174.600 -0.019 0.000 1.050 204 S CA 3.251 61.425 58.200 -0.043 0.000 1.100 204 S CB -0.599 62.568 63.200 -0.056 0.000 0.984 204 S HN 1.778 nan 8.310 nan 0.000 0.434 205 V N -2.575 117.345 119.914 0.011 0.000 3.369 205 V HA 0.801 4.921 4.120 0.000 0.000 0.301 205 V C 0.177 176.298 176.094 0.045 0.000 1.184 205 V CA -0.563 61.752 62.300 0.025 0.000 1.013 205 V CB 1.185 33.026 31.823 0.030 0.000 1.230 205 V HN 0.220 nan 8.190 nan 0.000 0.464 206 T N -0.411 114.176 114.554 0.056 0.000 2.924 206 T HA 0.578 4.928 4.350 0.000 0.000 0.291 206 T C -2.159 172.609 174.700 0.112 0.000 1.045 206 T CA -1.492 60.653 62.100 0.075 0.000 1.015 206 T CB 1.818 70.724 68.868 0.063 0.000 1.103 206 T HN 0.654 nan 8.240 nan 0.000 0.496 207 P HA -0.116 nan 4.420 nan 0.000 0.213 207 P C 1.687 179.165 177.300 0.297 0.000 1.176 207 P CA 0.738 63.997 63.100 0.265 0.000 0.919 207 P CB -0.039 31.856 31.700 0.325 0.000 0.791 208 L N 0.251 121.733 121.223 0.432 0.000 2.010 208 L HA -0.255 4.085 4.340 0.000 0.000 0.219 208 L C 2.089 179.033 176.870 0.124 0.000 1.077 208 L CA 2.019 57.072 54.840 0.353 0.000 0.773 208 L CB -1.558 40.675 42.059 0.291 0.000 0.892 208 L HN 0.007 nan 8.230 nan 0.000 0.436 209 E N -0.468 119.791 120.200 0.098 0.000 2.033 209 E HA -0.305 4.045 4.350 0.000 0.000 0.199 209 E C 2.145 178.755 176.600 0.016 0.000 1.011 209 E CA 1.453 57.883 56.400 0.049 0.000 0.815 209 E CB -0.467 29.260 29.700 0.046 0.000 0.755 209 E HN 0.690 nan 8.360 nan 0.000 0.451 210 A N 1.484 124.318 122.820 0.024 0.000 1.896 210 A HA -0.253 4.067 4.320 0.000 0.000 0.220 210 A C 2.199 179.752 177.584 -0.052 0.000 1.206 210 A CA 1.818 53.857 52.037 0.005 0.000 0.647 210 A CB -0.884 18.137 19.000 0.036 0.000 0.828 210 A HN 0.274 nan 8.150 nan 0.000 0.455 211 L N 0.779 121.924 121.223 -0.130 0.000 2.012 211 L HA -0.226 4.114 4.340 0.000 0.000 0.210 211 L C 1.958 178.727 176.870 -0.168 0.000 1.073 211 L CA 2.470 57.165 54.840 -0.242 0.000 0.748 211 L CB -1.315 40.413 42.059 -0.552 0.000 0.891 211 L HN 0.547 nan 8.230 nan 0.000 0.431 212 N N -1.122 117.511 118.700 -0.112 0.000 2.043 212 N HA -0.258 4.482 4.740 0.000 0.000 0.193 212 N C 1.678 177.151 175.510 -0.062 0.000 1.037 212 N CA 1.658 54.662 53.050 -0.077 0.000 0.851 212 N CB -0.185 38.286 38.487 -0.026 0.000 1.027 212 N HN 0.579 nan 8.380 nan 0.000 0.422 213 Q N 0.884 120.659 119.800 -0.041 0.000 2.030 213 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 213 Q C 2.361 178.342 176.000 -0.031 0.000 0.986 213 Q CA 1.518 57.304 55.803 -0.027 0.000 0.843 213 Q CB -0.271 28.460 28.738 -0.011 0.000 0.904 213 Q HN 0.399 nan 8.270 nan 0.000 0.420 214 A N 1.312 124.108 122.820 -0.040 0.000 1.859 214 A HA -0.237 4.083 4.320 0.000 0.000 0.218 214 A C 2.449 180.006 177.584 -0.044 0.000 1.209 214 A CA 2.471 54.487 52.037 -0.036 0.000 0.639 214 A CB -1.500 17.466 19.000 -0.057 0.000 0.835 214 A HN 0.394 nan 8.150 nan 0.000 0.450 215 V N -2.314 117.553 119.914 -0.079 0.000 2.453 215 V HA -0.268 3.852 4.120 0.000 0.000 0.252 215 V C 2.102 178.159 176.094 -0.062 0.000 1.068 215 V CA 2.760 65.009 62.300 -0.085 0.000 1.070 215 V CB -0.836 30.910 31.823 -0.128 0.000 0.664 215 V HN 0.527 nan 8.190 nan 0.000 0.461 216 E N 0.680 120.847 120.200 -0.055 0.000 2.047 216 E HA -0.105 4.245 4.350 0.000 0.000 0.191 216 E C 2.137 178.712 176.600 -0.042 0.000 0.987 216 E CA 1.974 58.343 56.400 -0.052 0.000 0.799 216 E CB -0.314 29.358 29.700 -0.047 0.000 0.752 216 E HN 0.767 nan 8.360 nan 0.000 0.449 217 I N 1.013 121.575 120.570 -0.013 0.000 2.185 217 I HA -0.315 3.855 4.170 0.000 0.000 0.246 217 I C 2.544 178.717 176.117 0.094 0.000 1.088 217 I CA 0.774 62.094 61.300 0.034 0.000 1.347 217 I CB -0.367 37.679 38.000 0.077 0.000 1.041 217 I HN 0.126 nan 8.210 nan 0.000 0.415 218 L N 0.908 122.165 121.223 0.056 0.000 1.988 218 L HA -0.184 4.156 4.340 0.000 0.000 0.207 218 L C 2.671 179.543 176.870 0.003 0.000 1.071 218 L CA 1.777 56.649 54.840 0.053 0.000 0.744 218 L CB -0.760 41.300 42.059 0.001 0.000 0.893 218 L HN 0.101 nan 8.230 nan 0.000 0.433 219 R N -0.277 120.197 120.500 -0.044 0.000 2.115 219 R HA -0.294 4.046 4.340 0.000 0.000 0.239 219 R C 2.353 178.560 176.300 -0.156 0.000 1.133 219 R CA 2.347 58.399 56.100 -0.080 0.000 0.935 219 R CB -0.574 29.679 30.300 -0.078 0.000 0.853 219 R HN 0.646 nan 8.270 nan 0.000 0.433 220 E N -0.758 119.331 120.200 -0.185 0.000 2.097 220 E HA -0.262 4.088 4.350 0.000 0.000 0.196 220 E C 1.999 178.210 176.600 -0.649 0.000 1.000 220 E CA 1.501 57.700 56.400 -0.336 0.000 0.804 220 E CB -0.112 29.434 29.700 -0.257 0.000 0.740 220 E HN 0.501 nan 8.360 nan 0.000 0.454 221 H N -0.185 118.634 119.070 -0.418 0.000 2.357 221 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 221 H C 2.044 177.008 175.328 -0.606 0.000 1.082 221 H CA 1.005 56.773 56.048 -0.467 0.000 1.342 221 H CB 0.018 29.736 29.762 -0.072 0.000 1.389 221 H HN 0.224 nan 8.280 nan 0.000 0.511 222 L N 1.053 122.122 121.223 -0.257 0.000 2.349 222 L HA -0.125 4.215 4.340 0.000 0.000 0.220 222 L C 1.984 178.693 176.870 -0.269 0.000 1.130 222 L CA 1.339 56.054 54.840 -0.207 0.000 0.791 222 L CB -1.234 40.810 42.059 -0.025 0.000 0.918 222 L HN 0.319 nan 8.230 nan 0.000 0.444 223 T N -2.429 111.858 114.554 -0.446 0.000 2.985 223 T HA -0.126 4.224 4.350 0.000 0.000 0.266 223 T C 1.571 176.103 174.700 -0.281 0.000 1.076 223 T CA 0.375 62.269 62.100 -0.343 0.000 1.135 223 T CB -0.302 68.328 68.868 -0.396 0.000 0.890 223 T HN 0.160 nan 8.240 nan 0.000 0.480 224 Y N 0.471 120.644 120.300 -0.210 0.000 2.651 224 Y HA 0.116 4.666 4.550 -0.000 0.000 0.296 224 Y C 0.793 176.619 175.900 -0.124 0.000 1.150 224 Y CA -0.891 57.094 58.100 -0.190 0.000 1.348 224 Y CB -1.177 37.146 38.460 -0.229 0.000 0.983 224 Y HN 0.206 nan 8.280 nan 0.000 0.555 225 F N -1.088 118.931 119.950 0.115 0.000 2.949 225 F HA 0.185 4.712 4.527 -0.000 0.000 0.291 225 F C 1.736 177.564 175.800 0.048 0.000 1.214 225 F CA -0.554 57.491 58.000 0.075 0.000 1.381 225 F CB -0.436 38.591 39.000 0.045 0.000 1.066 225 F HN -0.067 nan 8.300 nan 0.000 0.520 226 S N 0.917 116.735 115.700 0.197 0.000 2.346 226 S HA 0.019 4.489 4.470 0.000 0.000 0.204 226 S C 0.731 175.393 174.600 0.102 0.000 1.008 226 S CA -0.086 58.188 58.200 0.122 0.000 0.925 226 S CB -0.377 62.872 63.200 0.081 0.000 0.903 226 S HN 0.570 nan 8.310 nan 0.000 0.537 227 N N 2.499 121.255 118.700 0.093 0.000 2.415 227 N HA 0.397 5.137 4.740 0.000 0.000 0.246 227 N C -2.728 172.825 175.510 0.073 0.000 1.078 227 N CA -1.196 51.896 53.050 0.070 0.000 0.942 227 N CB 0.752 39.271 38.487 0.055 0.000 1.140 227 N HN 0.198 nan 8.380 nan 0.000 0.501 228 P HA 0.182 nan 4.420 nan 0.000 0.272 228 P C -0.526 176.800 177.300 0.043 0.000 1.254 228 P CA -0.134 63.000 63.100 0.056 0.000 0.795 228 P CB 0.583 32.307 31.700 0.041 0.000 1.022 229 Q N 0.000 119.822 119.800 0.037 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 229 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481