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 1fz8_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQSP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 4 L N 3.214 124.423 121.223 -0.023 0.000 2.442 4 L HA 0.724 5.064 4.340 -0.000 0.000 0.261 4 L C -0.637 176.205 176.870 -0.046 0.000 1.000 4 L CA 0.100 54.921 54.840 -0.031 0.000 0.882 4 L CB 1.369 43.415 42.059 -0.021 0.000 1.207 4 L HN 0.579 nan 8.230 nan 0.000 0.443 5 G N 3.272 112.032 108.800 -0.068 0.000 2.788 5 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 5 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 5 G C 0.501 175.317 174.900 -0.140 0.000 1.305 5 G CA -0.578 44.469 45.100 -0.087 0.000 1.005 5 G HN 0.514 nan 8.290 nan 0.000 0.496 6 I N -0.526 119.925 120.570 -0.198 0.000 2.235 6 I HA -0.041 4.129 4.170 -0.000 0.000 0.241 6 I C 2.049 177.909 176.117 -0.429 0.000 1.085 6 I CA 0.754 61.852 61.300 -0.337 0.000 1.378 6 I CB -0.061 37.645 38.000 -0.491 0.000 1.076 6 I HN 0.414 nan 8.210 nan 0.000 0.415 7 H N -1.014 117.954 119.070 -0.169 0.000 2.562 7 H HA 0.260 4.816 4.556 -0.000 0.000 0.267 7 H C 0.485 175.595 175.328 -0.364 0.000 0.959 7 H CA 0.386 56.282 56.048 -0.254 0.000 1.204 7 H CB 0.604 30.273 29.762 -0.154 0.000 1.430 7 H HN 0.122 nan 8.280 nan 0.000 0.545 8 S N 0.921 116.515 115.700 -0.176 0.000 2.668 8 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 8 S C -1.152 173.361 174.600 -0.145 0.000 1.170 8 S CA -0.816 57.266 58.200 -0.197 0.000 0.994 8 S CB 0.720 63.859 63.200 -0.102 0.000 1.051 8 S HN 0.648 nan 8.310 nan 0.000 0.484 9 N N 2.282 120.894 118.700 -0.148 0.000 3.020 9 N HA 0.421 5.161 4.740 -0.000 0.000 0.248 9 N C -0.283 175.204 175.510 -0.038 0.000 1.480 9 N CA -0.787 52.215 53.050 -0.080 0.000 0.874 9 N CB 0.061 38.501 38.487 -0.079 0.000 1.433 9 N HN 0.200 nan 8.380 nan 0.000 0.530 10 D N -0.291 120.105 120.400 -0.007 0.000 2.123 10 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 10 D C 1.141 177.477 176.300 0.061 0.000 0.992 10 D CA 1.963 55.975 54.000 0.021 0.000 0.833 10 D CB -0.539 40.273 40.800 0.019 0.000 0.954 10 D HN 0.669 nan 8.370 nan 0.000 0.455 11 T N 1.221 115.823 114.554 0.080 0.000 2.684 11 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 11 T C 2.026 176.886 174.700 0.267 0.000 1.036 11 T CA 1.096 63.305 62.100 0.181 0.000 1.148 11 T CB -0.074 68.893 68.868 0.165 0.000 0.863 11 T HN 0.190 nan 8.240 nan 0.000 0.436 12 R N 0.885 121.464 120.500 0.133 0.000 2.081 12 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 12 R C 2.238 178.680 176.300 0.237 0.000 1.131 12 R CA 1.490 57.682 56.100 0.153 0.000 0.960 12 R CB -0.339 29.782 30.300 -0.298 0.000 0.856 12 R HN 0.390 nan 8.270 nan 0.000 0.436 13 D N 0.730 121.203 120.400 0.121 0.000 2.117 13 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 13 D C 1.860 178.235 176.300 0.125 0.000 0.987 13 D CA 1.415 55.485 54.000 0.118 0.000 0.829 13 D CB -0.281 40.553 40.800 0.057 0.000 0.961 13 D HN 0.215 nan 8.370 nan 0.000 0.460 14 A N 0.369 123.254 122.820 0.110 0.000 1.883 14 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 14 A C 2.102 179.679 177.584 -0.011 0.000 1.186 14 A CA 1.321 53.372 52.037 0.022 0.000 0.624 14 A CB -1.262 17.730 19.000 -0.014 0.000 0.822 14 A HN 0.294 nan 8.150 nan 0.000 0.444 15 W N -0.572 120.783 121.300 0.093 0.000 2.519 15 W HA -0.006 4.654 4.660 -0.000 0.000 0.266 15 W C 2.173 178.729 176.519 0.062 0.000 1.253 15 W CA 1.074 58.470 57.345 0.085 0.000 1.274 15 W CB -0.256 29.267 29.460 0.104 0.000 1.114 15 W HN 0.132 nan 8.180 nan 0.000 0.596 16 V N 0.823 120.909 119.914 0.286 0.000 2.427 16 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 16 V C 1.969 178.120 176.094 0.095 0.000 1.051 16 V CA 1.773 64.185 62.300 0.186 0.000 1.048 16 V CB -0.663 31.285 31.823 0.209 0.000 0.666 16 V HN 0.201 nan 8.190 nan 0.000 0.456 17 N N 0.224 118.962 118.700 0.063 0.000 2.216 17 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 17 N C 1.837 177.340 175.510 -0.011 0.000 1.017 17 N CA 1.135 54.194 53.050 0.015 0.000 0.861 17 N CB -0.233 38.251 38.487 -0.005 0.000 0.986 17 N HN 0.469 nan 8.380 nan 0.000 0.428 18 K N 1.031 121.406 120.400 -0.042 0.000 2.026 18 K HA 0.021 4.341 4.320 -0.000 0.000 0.208 18 K C 1.997 178.596 176.600 -0.002 0.000 1.048 18 K CA 0.859 57.097 56.287 -0.082 0.000 0.929 18 K CB -0.073 32.277 32.500 -0.251 0.000 0.713 18 K HN 0.060 nan 8.250 nan 0.000 0.439 19 I N 0.696 121.299 120.570 0.056 0.000 2.394 19 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 19 I C 2.266 178.391 176.117 0.012 0.000 1.136 19 I CA 0.966 62.295 61.300 0.048 0.000 1.425 19 I CB -0.267 37.761 38.000 0.046 0.000 1.079 19 I HN 0.205 nan 8.210 nan 0.000 0.425 20 A N -0.060 122.767 122.820 0.011 0.000 2.070 20 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 20 A C 2.077 179.659 177.584 -0.004 0.000 1.159 20 A CA 1.256 53.293 52.037 0.001 0.000 0.656 20 A CB -0.244 18.760 19.000 0.005 0.000 0.800 20 A HN 0.367 nan 8.150 nan 0.000 0.453 21 Q N -0.652 119.145 119.800 -0.004 0.000 2.360 21 Q HA 0.238 4.578 4.340 -0.000 0.000 0.202 21 Q C -0.087 175.911 176.000 -0.002 0.000 0.915 21 Q CA 0.264 56.063 55.803 -0.006 0.000 0.943 21 Q CB -0.086 28.644 28.738 -0.013 0.000 1.064 21 Q HN 0.629 nan 8.270 nan 0.000 0.511 22 L N 2.408 123.631 121.223 -0.000 0.000 2.312 22 L HA 0.192 4.532 4.340 -0.000 0.000 0.287 22 L C 0.589 177.454 176.870 -0.008 0.000 1.091 22 L CA -0.194 54.647 54.840 0.001 0.000 0.846 22 L CB 0.222 42.284 42.059 0.005 0.000 1.219 22 L HN -0.026 nan 8.230 nan 0.000 0.439 23 N N 0.849 119.545 118.700 -0.005 0.000 2.203 23 N HA 0.098 4.838 4.740 -0.000 0.000 0.207 23 N C 0.036 175.542 175.510 -0.007 0.000 1.130 23 N CA 0.037 53.082 53.050 -0.009 0.000 0.861 23 N CB 1.227 39.711 38.487 -0.005 0.000 1.005 23 N HN 0.401 nan 8.380 nan 0.000 0.507 24 T N 0.921 115.473 114.554 -0.004 0.000 2.876 24 T HA 0.230 4.580 4.350 -0.000 0.000 0.289 24 T C 1.112 175.805 174.700 -0.011 0.000 1.014 24 T CA -0.546 61.555 62.100 0.001 0.000 0.986 24 T CB 2.509 71.387 68.868 0.017 0.000 1.021 24 T HN -0.151 nan 8.240 nan 0.000 0.458 25 L N 3.295 124.505 121.223 -0.021 0.000 1.989 25 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 25 L C 2.394 179.238 176.870 -0.043 0.000 1.071 25 L CA 2.134 56.937 54.840 -0.062 0.000 0.749 25 L CB -0.516 41.493 42.059 -0.082 0.000 0.890 25 L HN 0.879 nan 8.230 nan 0.000 0.431 26 E N -0.631 119.580 120.200 0.019 0.000 2.085 26 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 26 E C 2.299 178.947 176.600 0.080 0.000 0.994 26 E CA 1.677 58.119 56.400 0.071 0.000 0.801 26 E CB -0.144 29.620 29.700 0.107 0.000 0.743 26 E HN 0.514 nan 8.360 nan 0.000 0.453 27 K N -0.219 120.213 120.400 0.054 0.000 2.002 27 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 27 K C 2.098 178.729 176.600 0.051 0.000 1.048 27 K CA 1.227 57.548 56.287 0.057 0.000 0.930 27 K CB -0.196 32.328 32.500 0.039 0.000 0.714 27 K HN 0.186 nan 8.250 nan 0.000 0.438 28 A N 0.957 123.785 122.820 0.015 0.000 1.877 28 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 28 A C 2.298 179.871 177.584 -0.018 0.000 1.186 28 A CA 1.932 53.966 52.037 -0.004 0.000 0.620 28 A CB -0.829 18.146 19.000 -0.041 0.000 0.822 28 A HN 0.451 nan 8.150 nan 0.000 0.443 29 A N -0.373 122.403 122.820 -0.074 0.000 1.940 29 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 29 A C 1.973 179.595 177.584 0.063 0.000 1.176 29 A CA 2.226 54.157 52.037 -0.176 0.000 0.631 29 A CB -0.444 18.261 19.000 -0.492 0.000 0.814 29 A HN 0.552 nan 8.150 nan 0.000 0.446 30 E N -0.371 119.956 120.200 0.213 0.000 2.106 30 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 30 E C 1.948 178.661 176.600 0.189 0.000 0.984 30 E CA 1.511 58.086 56.400 0.292 0.000 0.806 30 E CB -0.373 29.457 29.700 0.217 0.000 0.750 30 E HN 0.594 nan 8.360 nan 0.000 0.458 31 M N -0.431 119.259 119.600 0.150 0.000 2.175 31 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 31 M C 1.857 178.279 176.300 0.203 0.000 1.063 31 M CA 1.106 56.513 55.300 0.179 0.000 1.119 31 M CB -0.042 32.660 32.600 0.170 0.000 1.377 31 M HN 0.337 nan 8.290 nan 0.000 0.415 32 L N 0.764 122.061 121.223 0.124 0.000 2.056 32 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 32 L C 2.265 179.222 176.870 0.145 0.000 1.078 32 L CA 2.013 56.906 54.840 0.088 0.000 0.749 32 L CB -0.851 41.195 42.059 -0.022 0.000 0.901 32 L HN 0.312 nan 8.230 nan 0.000 0.433 33 K N -1.044 119.443 120.400 0.146 0.000 2.057 33 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 33 K C 2.246 178.901 176.600 0.092 0.000 1.049 33 K CA 1.634 57.994 56.287 0.121 0.000 0.931 33 K CB -0.176 32.434 32.500 0.185 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 Q N 0.336 120.207 119.800 0.118 0.000 2.084 34 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 34 Q C 1.785 177.827 176.000 0.069 0.000 0.978 34 Q CA 1.871 57.722 55.803 0.081 0.000 0.844 34 Q CB -0.543 28.265 28.738 0.117 0.000 0.898 34 Q HN 0.418 nan 8.270 nan 0.000 0.426 35 F N 0.494 120.463 119.950 0.031 0.000 2.126 35 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 35 F C 1.998 177.768 175.800 -0.050 0.000 1.096 35 F CA 1.781 59.800 58.000 0.031 0.000 1.255 35 F CB -0.020 39.001 39.000 0.035 0.000 0.997 35 F HN 0.046 nan 8.300 nan 0.000 0.479 36 R N -0.877 119.706 120.500 0.137 0.000 2.115 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 36 R C 2.078 178.312 176.300 -0.110 0.000 1.111 36 R CA 1.382 57.501 56.100 0.032 0.000 0.976 36 R CB -0.242 30.104 30.300 0.076 0.000 0.870 36 R HN 0.281 nan 8.270 nan 0.000 0.445 37 M N 0.415 119.946 119.600 -0.115 0.000 2.200 37 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 37 M C 1.089 177.238 176.300 -0.252 0.000 1.066 37 M CA 1.490 56.713 55.300 -0.128 0.000 1.127 37 M CB -0.484 32.064 32.600 -0.087 0.000 1.379 37 M HN 0.002 nan 8.290 nan 0.000 0.420 38 D N -0.775 119.361 120.400 -0.439 0.000 2.162 38 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 38 D C 1.518 177.209 176.300 -1.014 0.000 0.967 38 D CA 1.125 54.672 54.000 -0.756 0.000 0.840 38 D CB 0.067 40.234 40.800 -1.056 0.000 0.972 38 D HN 0.447 nan 8.370 nan 0.000 0.482 39 H N -1.210 117.510 119.070 -0.583 0.000 3.058 39 H HA 0.192 4.748 4.556 -0.000 0.000 0.266 39 H C 0.419 175.207 175.328 -0.901 0.000 1.135 39 H CA 0.138 55.734 56.048 -0.754 0.000 1.174 39 H CB 0.633 29.809 29.762 -0.976 0.000 1.581 39 H HN 0.062 nan 8.280 nan 0.000 0.553 40 T N -0.293 113.953 114.554 -0.514 0.000 2.912 40 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 40 T C 0.148 174.672 174.700 -0.293 0.000 1.030 40 T CA 0.057 61.892 62.100 -0.441 0.000 1.020 40 T CB 2.968 71.780 68.868 -0.093 0.000 1.056 40 T HN 0.440 nan 8.240 nan 0.000 0.480 41 T N -0.333 114.082 114.554 -0.232 0.000 0.541 41 T HA -0.076 4.274 4.350 -0.000 0.000 0.774 41 T C -2.119 172.449 174.700 -0.221 0.000 0.992 41 T CA -0.012 61.967 62.100 -0.203 0.000 4.077 41 T CB -1.976 66.765 68.868 -0.211 0.000 2.303 41 T HN 0.634 nan 8.240 nan 0.000 0.398 42 P HA 0.154 nan 4.420 nan 0.000 0.239 42 P C 0.834 178.241 177.300 0.179 0.000 1.184 42 P CA 0.538 63.634 63.100 -0.007 0.000 0.760 42 P CB -0.272 31.410 31.700 -0.029 0.000 0.884 43 F N 0.616 120.567 119.950 0.001 0.000 2.664 43 F HA 0.188 4.715 4.527 -0.000 0.000 0.303 43 F C 1.529 177.286 175.800 -0.071 0.000 1.092 43 F CA -1.442 56.556 58.000 -0.003 0.000 1.305 43 F CB -0.737 38.266 39.000 0.005 0.000 1.054 43 F HN -0.093 nan 8.300 nan 0.000 0.565 44 R N 0.544 121.034 120.500 -0.016 0.000 2.638 44 R HA -0.066 4.274 4.340 -0.000 0.000 0.268 44 R C 0.436 176.669 176.300 -0.111 0.000 1.006 44 R CA 0.388 56.373 56.100 -0.192 0.000 1.088 44 R CB -0.117 29.899 30.300 -0.473 0.000 0.950 44 R HN 0.291 nan 8.270 nan 0.000 0.419 45 N N -0.155 118.455 118.700 -0.150 0.000 2.381 45 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 45 N C 0.021 175.501 175.510 -0.048 0.000 1.025 45 N CA 1.073 54.071 53.050 -0.088 0.000 0.888 45 N CB 0.147 38.561 38.487 -0.122 0.000 0.965 45 N HN 0.643 nan 8.380 nan 0.000 0.438 46 S N -1.497 114.146 115.700 -0.094 0.000 2.537 46 S HA 0.280 4.750 4.470 -0.000 0.000 0.271 46 S C -1.254 173.342 174.600 -0.008 0.000 1.148 46 S CA -0.702 57.512 58.200 0.024 0.000 0.868 46 S CB 0.507 63.732 63.200 0.043 0.000 1.115 46 S HN 0.113 nan 8.310 nan 0.000 0.461 47 Y N 2.210 122.515 120.300 0.007 0.000 2.524 47 Y HA 0.210 4.760 4.550 -0.000 0.000 0.266 47 Y C 2.031 177.948 175.900 0.028 0.000 1.180 47 Y CA 0.229 58.331 58.100 0.003 0.000 1.244 47 Y CB 0.249 38.712 38.460 0.004 0.000 1.125 47 Y HN 0.853 nan 8.280 nan 0.000 0.524 48 E N -0.044 120.245 120.200 0.149 0.000 2.204 48 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 48 E C 0.894 177.533 176.600 0.065 0.000 0.990 48 E CA 1.298 57.764 56.400 0.110 0.000 0.821 48 E CB -0.301 29.466 29.700 0.111 0.000 0.750 48 E HN 0.457 nan 8.360 nan 0.000 0.477 49 L N 1.176 122.395 121.223 -0.008 0.000 2.872 49 L HA 0.148 4.488 4.340 -0.000 0.000 0.245 49 L C 1.184 178.113 176.870 0.099 0.000 1.211 49 L CA -0.262 54.551 54.840 -0.046 0.000 1.013 49 L CB 0.145 41.993 42.059 -0.350 0.000 1.326 49 L HN 0.033 nan 8.230 nan 0.000 0.525 50 D N 1.336 121.817 120.400 0.136 0.000 2.149 50 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 50 D C 1.655 178.111 176.300 0.261 0.000 1.001 50 D CA 1.597 55.752 54.000 0.257 0.000 0.849 50 D CB 0.281 41.236 40.800 0.257 0.000 0.939 50 D HN 0.179 nan 8.370 nan 0.000 0.449 51 N N -0.134 118.648 118.700 0.137 0.000 2.515 51 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 51 N C 0.183 175.706 175.510 0.021 0.000 1.109 51 N CA 0.659 53.745 53.050 0.061 0.000 0.903 51 N CB 0.360 38.861 38.487 0.023 0.000 0.969 51 N HN 0.408 nan 8.380 nan 0.000 0.450 52 D N -1.444 118.992 120.400 0.059 0.000 2.510 52 D HA -0.018 4.622 4.640 -0.000 0.000 0.234 52 D C 1.436 177.793 176.300 0.094 0.000 1.178 52 D CA -0.141 53.886 54.000 0.045 0.000 0.816 52 D CB 0.105 40.929 40.800 0.039 0.000 1.143 52 D HN 0.304 nan 8.370 nan 0.000 0.526 53 Y N 1.606 121.929 120.300 0.039 0.000 2.207 53 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 53 Y C 1.985 177.973 175.900 0.147 0.000 1.156 53 Y CA 1.032 59.195 58.100 0.106 0.000 1.182 53 Y CB -0.818 37.649 38.460 0.011 0.000 0.979 53 Y HN -0.150 nan 8.280 nan 0.000 0.521 54 L N -1.150 119.623 121.223 -0.749 0.000 2.012 54 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 54 L C 2.501 179.292 176.870 -0.132 0.000 1.073 54 L CA 2.044 56.579 54.840 -0.509 0.000 0.748 54 L CB -0.811 40.955 42.059 -0.488 0.000 0.891 54 L HN 0.485 nan 8.230 nan 0.000 0.431 55 W N 0.780 121.953 121.300 -0.211 0.000 2.379 55 W HA -0.147 4.513 4.660 -0.000 0.000 0.307 55 W C 2.339 178.765 176.519 -0.155 0.000 1.200 55 W CA 1.359 58.623 57.345 -0.135 0.000 1.297 55 W CB -0.037 29.372 29.460 -0.085 0.000 1.140 55 W HN -0.043 nan 8.180 nan 0.000 0.507 56 I N 0.407 121.039 120.570 0.102 0.000 2.226 56 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 56 I C 2.475 178.273 176.117 -0.533 0.000 1.100 56 I CA 1.990 63.174 61.300 -0.194 0.000 1.374 56 I CB -0.773 37.026 38.000 -0.335 0.000 1.057 56 I HN 0.108 nan 8.210 nan 0.000 0.413 57 E N 1.462 121.390 120.200 -0.453 0.000 2.085 57 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 57 E C 2.259 178.655 176.600 -0.339 0.000 0.994 57 E CA 1.468 57.613 56.400 -0.424 0.000 0.801 57 E CB -0.032 29.649 29.700 -0.031 0.000 0.743 57 E HN 0.494 nan 8.360 nan 0.000 0.453 58 A N 1.259 123.884 122.820 -0.327 0.000 1.933 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 58 A C 2.064 179.413 177.584 -0.392 0.000 1.175 58 A CA 1.409 53.246 52.037 -0.334 0.000 0.628 58 A CB -0.302 18.481 19.000 -0.361 0.000 0.814 58 A HN 0.072 nan 8.150 nan 0.000 0.444 59 K N -0.716 119.371 120.400 -0.522 0.000 2.097 59 K HA -0.026 4.293 4.320 -0.000 0.000 0.205 59 K C 1.793 178.216 176.600 -0.294 0.000 1.050 59 K CA 0.679 56.692 56.287 -0.457 0.000 0.938 59 K CB -0.671 31.500 32.500 -0.549 0.000 0.718 59 K HN 0.402 nan 8.250 nan 0.000 0.442 60 L N 2.081 123.116 121.223 -0.313 0.000 2.056 60 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 60 L C 1.924 178.675 176.870 -0.197 0.000 1.078 60 L CA 1.698 56.394 54.840 -0.239 0.000 0.749 60 L CB -0.649 41.208 42.059 -0.338 0.000 0.901 60 L HN 0.196 nan 8.230 nan 0.000 0.433 61 E N -0.604 119.466 120.200 -0.216 0.000 2.085 61 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 61 E C 1.929 178.431 176.600 -0.162 0.000 0.994 61 E CA 1.534 57.825 56.400 -0.182 0.000 0.801 61 E CB -0.130 29.461 29.700 -0.181 0.000 0.743 61 E HN 0.599 nan 8.360 nan 0.000 0.453 62 E N 0.731 120.828 120.200 -0.171 0.000 2.085 62 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 62 E C 2.025 178.554 176.600 -0.119 0.000 0.994 62 E CA 1.045 57.360 56.400 -0.142 0.000 0.801 62 E CB -0.030 29.575 29.700 -0.159 0.000 0.743 62 E HN -0.055 nan 8.360 nan 0.000 0.453 63 K N 0.943 121.271 120.400 -0.120 0.000 2.062 63 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 63 K C 1.924 178.463 176.600 -0.102 0.000 1.051 63 K CA 0.776 57.005 56.287 -0.096 0.000 0.941 63 K CB -0.345 32.106 32.500 -0.081 0.000 0.719 63 K HN -0.035 nan 8.250 nan 0.000 0.440 64 V N 0.948 120.788 119.914 -0.123 0.000 2.343 64 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 64 V C 2.324 178.325 176.094 -0.154 0.000 1.051 64 V CA 1.892 64.102 62.300 -0.151 0.000 1.036 64 V CB -0.928 30.787 31.823 -0.180 0.000 0.654 64 V HN 0.434 nan 8.190 nan 0.000 0.451 65 A N 0.030 122.775 122.820 -0.125 0.000 1.865 65 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 65 A C 2.403 179.957 177.584 -0.050 0.000 1.191 65 A CA 2.353 54.346 52.037 -0.074 0.000 0.623 65 A CB -0.892 18.075 19.000 -0.054 0.000 0.826 65 A HN 0.325 nan 8.150 nan 0.000 0.444 66 V N 0.002 119.874 119.914 -0.070 0.000 2.332 66 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 66 V C 2.565 178.613 176.094 -0.077 0.000 1.055 66 V CA 2.040 64.299 62.300 -0.069 0.000 1.038 66 V CB -0.760 31.023 31.823 -0.067 0.000 0.651 66 V HN 0.551 nan 8.190 nan 0.000 0.450 67 L N -0.471 120.697 121.223 -0.092 0.000 2.109 67 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 67 L C 2.555 179.337 176.870 -0.146 0.000 1.086 67 L CA 1.682 56.463 54.840 -0.099 0.000 0.760 67 L CB -0.512 41.487 42.059 -0.100 0.000 0.910 67 L HN 0.285 nan 8.230 nan 0.000 0.437 68 K N 0.386 120.659 120.400 -0.212 0.000 2.057 68 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 68 K C 2.113 178.608 176.600 -0.174 0.000 1.050 68 K CA 1.214 57.256 56.287 -0.408 0.000 0.935 68 K CB -0.060 32.148 32.500 -0.486 0.000 0.715 68 K HN 0.247 nan 8.250 nan 0.000 0.439 69 A N 1.016 123.825 122.820 -0.017 0.000 2.015 69 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 69 A C 2.063 179.595 177.584 -0.087 0.000 1.163 69 A CA 1.240 53.203 52.037 -0.123 0.000 0.646 69 A CB -0.373 18.459 19.000 -0.279 0.000 0.806 69 A HN 0.312 nan 8.150 nan 0.000 0.448 70 R N -0.993 119.473 120.500 -0.058 0.000 2.100 70 R HA 0.111 4.451 4.340 -0.000 0.000 0.220 70 R C 2.171 178.490 176.300 0.031 0.000 1.091 70 R CA 1.018 57.102 56.100 -0.026 0.000 0.986 70 R CB -0.164 30.116 30.300 -0.033 0.000 0.888 70 R HN 0.443 nan 8.270 nan 0.000 0.444 71 A N 0.200 123.052 122.820 0.053 0.000 1.975 71 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 71 A C 0.235 178.050 177.584 0.384 0.000 1.170 71 A CA 0.345 52.482 52.037 0.167 0.000 0.656 71 A CB 0.029 19.119 19.000 0.149 0.000 0.821 71 A HN 0.108 nan 8.150 nan 0.000 0.449 72 F N 1.152 121.144 119.950 0.070 0.000 2.371 72 F HA 0.352 4.879 4.527 -0.000 0.000 0.329 72 F C 0.735 176.581 175.800 0.077 0.000 1.107 72 F CA -2.074 55.982 58.000 0.095 0.000 1.137 72 F CB 0.421 39.526 39.000 0.175 0.000 1.214 72 F HN 0.350 nan 8.300 nan 0.000 0.536 73 N N 0.224 119.049 118.700 0.209 0.000 2.379 73 N HA 0.107 4.847 4.740 -0.000 0.000 0.260 73 N C 0.476 176.087 175.510 0.168 0.000 1.254 73 N CA -0.415 52.710 53.050 0.126 0.000 0.958 73 N CB 0.275 38.799 38.487 0.062 0.000 1.208 73 N HN 0.574 nan 8.380 nan 0.000 0.532 74 E N -0.781 119.487 120.200 0.113 0.000 2.077 74 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 74 E C 1.541 178.240 176.600 0.165 0.000 0.989 74 E CA 1.191 57.667 56.400 0.126 0.000 0.800 74 E CB -0.164 29.577 29.700 0.069 0.000 0.746 74 E HN 0.378 nan 8.360 nan 0.000 0.452 75 V N 2.012 122.010 119.914 0.139 0.000 2.261 75 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 75 V C 1.752 177.947 176.094 0.169 0.000 1.047 75 V CA 2.040 64.447 62.300 0.178 0.000 1.015 75 V CB -0.436 31.484 31.823 0.162 0.000 0.642 75 V HN 0.192 nan 8.190 nan 0.000 0.446 76 D N -0.577 119.888 120.400 0.107 0.000 2.117 76 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 76 D C 1.881 178.308 176.300 0.212 0.000 0.987 76 D CA 1.278 55.289 54.000 0.019 0.000 0.829 76 D CB -0.368 40.236 40.800 -0.327 0.000 0.961 76 D HN 0.461 nan 8.370 nan 0.000 0.460 77 F N 1.695 121.786 119.950 0.235 0.000 2.161 77 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 77 F C 2.209 178.062 175.800 0.087 0.000 1.089 77 F CA 1.378 59.530 58.000 0.253 0.000 1.282 77 F CB 0.202 39.287 39.000 0.142 0.000 1.010 77 F HN -0.164 nan 8.300 nan 0.000 0.485 78 R N -1.455 119.066 120.500 0.035 0.000 2.127 78 R HA -0.018 4.322 4.340 -0.000 0.000 0.217 78 R C 1.286 177.377 176.300 -0.349 0.000 1.074 78 R CA 1.214 57.169 56.100 -0.242 0.000 0.991 78 R CB -0.337 29.690 30.300 -0.455 0.000 0.895 78 R HN 0.426 nan 8.270 nan 0.000 0.450 79 H N -0.573 118.580 119.070 0.139 0.000 3.046 79 H HA 0.322 4.878 4.556 -0.000 0.000 0.262 79 H C 0.067 175.344 175.328 -0.085 0.000 1.044 79 H CA -0.054 56.029 56.048 0.058 0.000 1.209 79 H CB 1.025 30.827 29.762 0.067 0.000 1.507 79 H HN -0.044 nan 8.280 nan 0.000 0.507 80 K N 1.718 122.151 120.400 0.055 0.000 2.156 80 K HA 0.287 4.607 4.320 -0.000 0.000 0.250 80 K C 0.369 177.042 176.600 0.122 0.000 0.955 80 K CA -0.437 55.871 56.287 0.034 0.000 0.855 80 K CB 2.011 34.466 32.500 -0.075 0.000 1.101 80 K HN 0.059 nan 8.250 nan 0.000 0.434 81 T N -1.953 112.682 114.554 0.136 0.000 2.847 81 T HA 0.240 4.590 4.350 -0.000 0.000 0.279 81 T C 1.276 176.098 174.700 0.203 0.000 0.984 81 T CA -0.398 61.795 62.100 0.156 0.000 0.988 81 T CB 1.365 70.391 68.868 0.264 0.000 1.040 81 T HN 0.563 nan 8.240 nan 0.000 0.528 82 A N 0.098 122.883 122.820 -0.058 0.000 2.131 82 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 82 A C 1.550 179.026 177.584 -0.181 0.000 1.158 82 A CA 0.898 52.785 52.037 -0.250 0.000 0.665 82 A CB -1.111 17.548 19.000 -0.569 0.000 0.795 82 A HN 0.823 nan 8.150 nan 0.000 0.460 83 F N -1.201 118.845 119.950 0.158 0.000 2.765 83 F HA 0.349 4.876 4.527 -0.000 0.000 0.302 83 F C 1.797 177.678 175.800 0.135 0.000 1.111 83 F CA 0.590 58.667 58.000 0.127 0.000 1.359 83 F CB 0.333 39.381 39.000 0.079 0.000 1.097 83 F HN 0.349 nan 8.300 nan 0.000 0.577 84 G N 0.592 109.561 108.800 0.282 0.000 2.157 84 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 84 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 84 G C 0.014 174.972 174.900 0.097 0.000 0.979 84 G CA -0.287 44.890 45.100 0.128 0.000 0.650 84 G HN 0.395 nan 8.290 nan 0.000 0.529 85 E N 0.231 120.527 120.200 0.161 0.000 2.349 85 E HA 0.435 4.785 4.350 -0.000 0.000 0.262 85 E C -0.227 176.396 176.600 0.038 0.000 1.088 85 E CA -0.441 56.026 56.400 0.111 0.000 0.899 85 E CB 0.802 30.611 29.700 0.181 0.000 1.044 85 E HN 0.271 nan 8.360 nan 0.000 0.420 86 D N 0.609 121.003 120.400 -0.010 0.000 2.339 86 D HA 0.151 4.791 4.640 -0.000 0.000 0.256 86 D C 0.554 176.767 176.300 -0.144 0.000 1.214 86 D CA 0.073 54.031 54.000 -0.071 0.000 0.877 86 D CB 1.015 41.776 40.800 -0.066 0.000 1.111 86 D HN 0.476 nan 8.370 nan 0.000 0.478 87 A N 4.881 127.543 122.820 -0.263 0.000 1.908 87 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 87 A C 2.011 179.299 177.584 -0.493 0.000 1.181 87 A CA 1.582 53.356 52.037 -0.439 0.000 0.627 87 A CB -0.490 18.053 19.000 -0.761 0.000 0.818 87 A HN 0.694 nan 8.150 nan 0.000 0.445 88 K N -0.248 119.822 120.400 -0.551 0.000 2.057 88 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 88 K C 2.234 178.779 176.600 -0.091 0.000 1.049 88 K CA 1.627 57.797 56.287 -0.195 0.000 0.931 88 K CB -0.185 32.296 32.500 -0.032 0.000 0.714 88 K HN 0.454 nan 8.250 nan 0.000 0.440 89 S N 0.299 115.938 115.700 -0.102 0.000 2.368 89 S HA -0.117 4.352 4.470 -0.000 0.000 0.225 89 S C 1.927 176.485 174.600 -0.070 0.000 1.030 89 S CA 1.356 59.517 58.200 -0.064 0.000 0.999 89 S CB -0.152 63.019 63.200 -0.049 0.000 0.844 89 S HN 0.125 nan 8.310 nan 0.000 0.459 90 V N 1.835 121.685 119.914 -0.106 0.000 2.427 90 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 90 V C 2.222 178.247 176.094 -0.114 0.000 1.051 90 V CA 1.446 63.658 62.300 -0.147 0.000 1.048 90 V CB -0.655 30.970 31.823 -0.330 0.000 0.666 90 V HN 0.375 nan 8.190 nan 0.000 0.456 91 L N 0.444 121.620 121.223 -0.077 0.000 2.027 91 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 91 L C 2.059 178.866 176.870 -0.105 0.000 1.074 91 L CA 2.116 56.917 54.840 -0.065 0.000 0.745 91 L CB -0.879 41.216 42.059 0.061 0.000 0.898 91 L HN 0.265 nan 8.230 nan 0.000 0.433 92 D N -0.114 120.250 120.400 -0.059 0.000 2.097 92 D HA -0.126 4.513 4.640 -0.000 0.000 0.195 92 D C 2.151 178.411 176.300 -0.067 0.000 0.989 92 D CA 1.515 55.482 54.000 -0.055 0.000 0.827 92 D CB -0.733 40.050 40.800 -0.030 0.000 0.966 92 D HN 0.512 nan 8.370 nan 0.000 0.456 93 G N -0.056 108.710 108.800 -0.057 0.000 2.418 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 93 G C 1.679 176.546 174.900 -0.055 0.000 1.158 93 G CA 1.537 46.611 45.100 -0.042 0.000 0.771 93 G HN 0.255 nan 8.290 nan 0.000 0.545 94 T N 0.662 115.160 114.554 -0.093 0.000 2.821 94 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 94 T C 2.505 177.094 174.700 -0.185 0.000 1.046 94 T CA 1.019 63.040 62.100 -0.132 0.000 1.139 94 T CB -0.144 68.570 68.868 -0.257 0.000 0.871 94 T HN 0.064 nan 8.240 nan 0.000 0.454 95 V N 1.649 121.440 119.914 -0.205 0.000 2.427 95 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 95 V C 2.865 178.893 176.094 -0.110 0.000 1.051 95 V CA 1.492 63.682 62.300 -0.183 0.000 1.048 95 V CB -1.158 30.566 31.823 -0.165 0.000 0.666 95 V HN 0.517 nan 8.190 nan 0.000 0.456 96 A N -0.058 122.714 122.820 -0.081 0.000 1.865 96 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 96 A C 2.289 179.849 177.584 -0.040 0.000 1.191 96 A CA 2.254 54.261 52.037 -0.051 0.000 0.623 96 A CB -0.513 18.465 19.000 -0.037 0.000 0.826 96 A HN 0.511 nan 8.150 nan 0.000 0.444 97 K N -1.607 118.772 120.400 -0.036 0.000 2.032 97 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 97 K C 2.101 178.688 176.600 -0.021 0.000 1.048 97 K CA 1.855 58.132 56.287 -0.015 0.000 0.927 97 K CB -0.278 32.223 32.500 0.002 0.000 0.712 97 K HN 0.476 nan 8.250 nan 0.000 0.441 98 M N 1.607 121.177 119.600 -0.049 0.000 2.108 98 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 98 M C 1.122 177.398 176.300 -0.040 0.000 1.066 98 M CA 1.729 56.997 55.300 -0.053 0.000 1.107 98 M CB -0.254 32.280 32.600 -0.110 0.000 1.356 98 M HN 0.024 nan 8.290 nan 0.000 0.406 99 N N 0.067 118.739 118.700 -0.046 0.000 2.520 99 N HA 0.045 4.785 4.740 -0.000 0.000 0.185 99 N C 1.171 176.669 175.510 -0.019 0.000 1.068 99 N CA 1.196 54.225 53.050 -0.035 0.000 0.911 99 N CB -0.280 38.184 38.487 -0.039 0.000 0.961 99 N HN 0.555 nan 8.380 nan 0.000 0.446 100 A N -0.196 122.616 122.820 -0.013 0.000 2.252 100 A HA 0.482 4.802 4.320 -0.000 0.000 0.213 100 A C 0.974 178.563 177.584 0.008 0.000 1.188 100 A CA -0.078 51.958 52.037 -0.002 0.000 0.863 100 A CB -0.044 18.956 19.000 -0.001 0.000 0.893 100 A HN 0.177 nan 8.150 nan 0.000 0.495 101 A N 0.470 123.296 122.820 0.010 0.000 2.567 101 A HA 0.267 4.587 4.320 -0.000 0.000 0.240 101 A C 0.915 178.515 177.584 0.026 0.000 1.053 101 A CA 0.382 52.434 52.037 0.025 0.000 0.755 101 A CB 0.188 19.203 19.000 0.026 0.000 0.978 101 A HN 0.288 nan 8.150 nan 0.000 0.507 102 K N 0.689 121.113 120.400 0.040 0.000 2.296 102 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 102 K C -0.102 176.529 176.600 0.051 0.000 1.048 102 K CA 1.511 57.824 56.287 0.043 0.000 0.966 102 K CB 0.077 32.607 32.500 0.049 0.000 0.754 102 K HN 0.980 nan 8.250 nan 0.000 0.466 103 D N -2.614 117.823 120.400 0.061 0.000 2.768 103 D HA 0.052 4.692 4.640 -0.000 0.000 0.327 103 D C 0.021 176.311 176.300 -0.017 0.000 1.302 103 D CA -0.907 53.121 54.000 0.047 0.000 0.897 103 D CB 0.442 41.328 40.800 0.144 0.000 1.420 103 D HN -0.090 nan 8.370 nan 0.000 0.494 104 K N -0.610 119.691 120.400 -0.166 0.000 2.283 104 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 104 K C 0.763 177.166 176.600 -0.328 0.000 1.048 104 K CA 0.627 56.728 56.287 -0.310 0.000 0.948 104 K CB -0.228 31.969 32.500 -0.504 0.000 0.742 104 K HN 0.519 nan 8.250 nan 0.000 0.458 105 W N 2.110 123.436 121.300 0.043 0.000 2.453 105 W HA 0.069 4.729 4.660 -0.000 0.000 0.289 105 W C 2.265 178.822 176.519 0.062 0.000 1.215 105 W CA 0.494 57.872 57.345 0.054 0.000 1.297 105 W CB 0.050 29.529 29.460 0.032 0.000 1.113 105 W HN 0.206 nan 8.180 nan 0.000 0.551 106 E N 0.664 121.005 120.200 0.235 0.000 2.112 106 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 106 E C 2.275 178.949 176.600 0.124 0.000 0.979 106 E CA 1.119 57.613 56.400 0.157 0.000 0.814 106 E CB -0.128 29.642 29.700 0.116 0.000 0.762 106 E HN 0.154 nan 8.360 nan 0.000 0.460 107 A N 1.793 124.665 122.820 0.086 0.000 1.930 107 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 107 A C 1.989 179.641 177.584 0.113 0.000 1.175 107 A CA 1.650 53.728 52.037 0.068 0.000 0.627 107 A CB -0.620 18.391 19.000 0.018 0.000 0.815 107 A HN 0.520 nan 8.150 nan 0.000 0.443 108 E N -0.601 119.667 120.200 0.114 0.000 2.150 108 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 108 E C 1.571 178.325 176.600 0.256 0.000 0.985 108 E CA 1.062 57.552 56.400 0.151 0.000 0.814 108 E CB -0.166 29.609 29.700 0.125 0.000 0.752 108 E HN 0.273 nan 8.360 nan 0.000 0.466 109 K N 0.974 121.543 120.400 0.280 0.000 2.097 109 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 109 K C 2.180 178.937 176.600 0.262 0.000 1.050 109 K CA 0.892 57.365 56.287 0.311 0.000 0.938 109 K CB -0.300 32.319 32.500 0.198 0.000 0.718 109 K HN 0.320 nan 8.250 nan 0.000 0.442 110 I N 0.426 121.120 120.570 0.207 0.000 2.142 110 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 110 I C 2.656 178.928 176.117 0.259 0.000 1.078 110 I CA 1.303 62.716 61.300 0.187 0.000 1.343 110 I CB -0.389 37.673 38.000 0.103 0.000 1.046 110 I HN 0.243 nan 8.210 nan 0.000 0.405 111 H N 1.509 120.658 119.070 0.132 0.000 2.270 111 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 111 H C 2.283 177.742 175.328 0.219 0.000 1.077 111 H CA 1.947 58.080 56.048 0.141 0.000 1.294 111 H CB -0.315 29.486 29.762 0.064 0.000 1.371 111 H HN 0.234 nan 8.280 nan 0.000 0.491 112 I N -0.088 120.680 120.570 0.330 0.000 2.208 112 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 112 I C 2.811 179.095 176.117 0.277 0.000 1.097 112 I CA 1.361 62.788 61.300 0.212 0.000 1.363 112 I CB -0.625 37.422 38.000 0.079 0.000 1.051 112 I HN 0.316 nan 8.210 nan 0.000 0.413 113 G N 0.333 109.321 108.800 0.313 0.000 2.432 113 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 113 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 113 G C 1.584 176.674 174.900 0.316 0.000 1.135 113 G CA 0.359 45.622 45.100 0.273 0.000 0.767 113 G HN 0.341 nan 8.290 nan 0.000 0.550 114 F N 1.589 121.696 119.950 0.261 0.000 2.134 114 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 114 F C 2.807 178.863 175.800 0.426 0.000 1.097 114 F CA 1.394 59.598 58.000 0.340 0.000 1.264 114 F CB -0.116 39.006 39.000 0.204 0.000 1.001 114 F HN -0.007 nan 8.300 nan 0.000 0.479 115 R N 0.014 120.746 120.500 0.386 0.000 2.070 115 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 115 R C 2.264 178.664 176.300 0.166 0.000 1.137 115 R CA 1.931 58.246 56.100 0.358 0.000 0.945 115 R CB -0.721 29.806 30.300 0.378 0.000 0.845 115 R HN 0.430 nan 8.270 nan 0.000 0.430 116 Q N -0.174 119.702 119.800 0.128 0.000 2.135 116 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 116 Q C 2.029 178.011 176.000 -0.029 0.000 0.981 116 Q CA 1.737 57.570 55.803 0.051 0.000 0.856 116 Q CB -0.069 28.704 28.738 0.057 0.000 0.902 116 Q HN 0.382 nan 8.270 nan 0.000 0.425 117 A N -0.547 122.218 122.820 -0.091 0.000 1.911 117 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 117 A C 1.063 178.317 177.584 -0.550 0.000 1.189 117 A CA 0.659 52.493 52.037 -0.338 0.000 0.639 117 A CB -0.142 18.573 19.000 -0.474 0.000 0.839 117 A HN 0.381 nan 8.150 nan 0.000 0.449 118 Y N -0.249 119.948 120.300 -0.171 0.000 2.507 118 Y HA 0.281 4.831 4.550 -0.000 0.000 0.254 118 Y C 0.735 176.399 175.900 -0.393 0.000 1.171 118 Y CA -0.471 57.491 58.100 -0.230 0.000 1.238 118 Y CB 0.209 38.447 38.460 -0.370 0.000 1.148 118 Y HN 0.072 nan 8.280 nan 0.000 0.525 119 K N 2.796 122.963 120.400 -0.388 0.000 2.511 119 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 119 K C -2.563 173.638 176.600 -0.664 0.000 1.008 119 K CA -1.496 54.234 56.287 -0.927 0.000 1.050 119 K CB 0.347 32.600 32.500 -0.411 0.000 0.889 119 K HN -0.048 nan 8.250 nan 0.000 0.484 120 P HA -0.089 nan 4.420 nan 0.000 0.266 120 P C -2.259 174.864 177.300 -0.295 0.000 1.186 120 P CA -0.717 62.143 63.100 -0.400 0.000 0.767 120 P CB 0.195 31.703 31.700 -0.319 0.000 0.820 121 P HA 0.042 nan 4.420 nan 0.000 0.253 121 P C 0.598 177.740 177.300 -0.263 0.000 1.508 121 P CA 0.414 63.374 63.100 -0.232 0.000 0.883 121 P CB -0.083 31.501 31.700 -0.193 0.000 1.519 122 I N -0.515 119.903 120.570 -0.253 0.000 2.272 122 I HA 0.075 4.245 4.170 -0.000 0.000 0.235 122 I C 1.597 177.650 176.117 -0.107 0.000 1.071 122 I CA 0.746 61.911 61.300 -0.225 0.000 1.374 122 I CB -0.768 37.133 38.000 -0.165 0.000 1.121 122 I HN 0.123 nan 8.210 nan 0.000 0.420 123 M N 1.939 121.519 119.600 -0.033 0.000 2.277 123 M HA 0.325 4.805 4.480 -0.000 0.000 0.350 123 M C -2.387 173.915 176.300 0.004 0.000 1.180 123 M CA -1.468 53.874 55.300 0.069 0.000 1.103 123 M CB 1.633 34.370 32.600 0.228 0.000 1.577 123 M HN -0.232 nan 8.290 nan 0.000 0.459 124 P HA -0.071 nan 4.420 nan 0.000 0.265 124 P C 0.852 178.237 177.300 0.142 0.000 1.193 124 P CA -0.209 62.902 63.100 0.020 0.000 0.765 124 P CB 0.410 32.184 31.700 0.122 0.000 0.823 125 V N 1.504 121.457 119.914 0.065 0.000 2.324 125 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 125 V C 1.701 177.902 176.094 0.179 0.000 1.060 125 V CA 2.088 64.470 62.300 0.137 0.000 1.042 125 V CB -1.274 30.595 31.823 0.076 0.000 0.650 125 V HN 0.378 nan 8.190 nan 0.000 0.450 126 N N 0.361 119.114 118.700 0.088 0.000 2.036 126 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 126 N C 1.767 177.263 175.510 -0.024 0.000 1.037 126 N CA 2.594 55.630 53.050 -0.024 0.000 0.855 126 N CB -0.725 37.659 38.487 -0.171 0.000 1.033 126 N HN 0.739 nan 8.380 nan 0.000 0.423 127 Y N -0.256 120.119 120.300 0.126 0.000 2.200 127 Y HA -0.090 4.460 4.550 -0.000 0.000 0.290 127 Y C 2.261 178.285 175.900 0.207 0.000 1.137 127 Y CA 0.676 58.858 58.100 0.136 0.000 1.163 127 Y CB -0.643 37.898 38.460 0.136 0.000 0.988 127 Y HN -0.011 nan 8.280 nan 0.000 0.518 128 F N 0.445 120.564 119.950 0.282 0.000 2.095 128 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 128 F C 1.858 177.800 175.800 0.237 0.000 1.104 128 F CA 1.597 59.774 58.000 0.295 0.000 1.232 128 F CB -0.489 38.622 39.000 0.186 0.000 0.987 128 F HN -0.072 nan 8.300 nan 0.000 0.475 129 L N -0.355 120.995 121.223 0.212 0.000 2.291 129 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 129 L C 1.966 178.825 176.870 -0.018 0.000 1.120 129 L CA 1.103 55.980 54.840 0.061 0.000 0.799 129 L CB -0.715 41.413 42.059 0.115 0.000 0.925 129 L HN 0.142 nan 8.230 nan 0.000 0.446 130 D N 0.332 120.731 120.400 -0.001 0.000 2.149 130 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 130 D C 2.081 178.319 176.300 -0.102 0.000 0.972 130 D CA 1.312 55.287 54.000 -0.041 0.000 0.835 130 D CB 0.150 40.934 40.800 -0.026 0.000 0.966 130 D HN 0.202 nan 8.370 nan 0.000 0.476 131 G N 0.405 109.123 108.800 -0.135 0.000 2.402 131 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 131 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 131 G C 1.605 176.270 174.900 -0.392 0.000 1.162 131 G CA 0.338 45.232 45.100 -0.343 0.000 0.777 131 G HN 0.178 nan 8.290 nan 0.000 0.539 132 E N 0.300 120.316 120.200 -0.307 0.000 2.118 132 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 132 E C 2.427 178.956 176.600 -0.119 0.000 0.992 132 E CA 0.647 56.927 56.400 -0.200 0.000 0.804 132 E CB -0.248 29.379 29.700 -0.123 0.000 0.741 132 E HN 0.489 nan 8.360 nan 0.000 0.458 133 R N 0.742 121.176 120.500 -0.110 0.000 2.070 133 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 133 R C 2.179 178.422 176.300 -0.095 0.000 1.137 133 R CA 1.693 57.748 56.100 -0.075 0.000 0.945 133 R CB -0.025 30.238 30.300 -0.061 0.000 0.845 133 R HN 0.195 nan 8.270 nan 0.000 0.430 134 Q N 0.110 119.825 119.800 -0.143 0.000 2.062 134 Q HA -0.028 4.312 4.340 -0.000 0.000 0.196 134 Q C 2.341 178.233 176.000 -0.181 0.000 0.967 134 Q CA 1.231 56.946 55.803 -0.147 0.000 0.832 134 Q CB 0.039 28.683 28.738 -0.157 0.000 0.899 134 Q HN 0.347 nan 8.270 nan 0.000 0.442 135 L N -0.029 121.012 121.223 -0.305 0.000 2.046 135 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 135 L C 2.420 179.192 176.870 -0.164 0.000 1.077 135 L CA 1.194 55.809 54.840 -0.376 0.000 0.747 135 L CB -0.902 40.666 42.059 -0.819 0.000 0.896 135 L HN 0.344 nan 8.230 nan 0.000 0.432 136 G N -0.600 108.163 108.800 -0.061 0.000 2.440 136 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 136 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 136 G C 1.577 176.503 174.900 0.043 0.000 1.154 136 G CA 1.321 46.509 45.100 0.148 0.000 0.767 136 G HN 0.269 nan 8.290 nan 0.000 0.552 137 T N 0.528 115.075 114.554 -0.012 0.000 2.635 137 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 137 T C 2.449 177.135 174.700 -0.022 0.000 1.040 137 T CA 1.705 63.792 62.100 -0.022 0.000 1.156 137 T CB -0.145 68.700 68.868 -0.038 0.000 0.863 137 T HN 0.276 nan 8.240 nan 0.000 0.430 138 R N 0.888 121.368 120.500 -0.032 0.000 2.081 138 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 138 R C 2.223 178.514 176.300 -0.015 0.000 1.131 138 R CA 1.105 57.188 56.100 -0.029 0.000 0.960 138 R CB -1.131 29.144 30.300 -0.043 0.000 0.856 138 R HN 0.323 nan 8.270 nan 0.000 0.436 139 L N 0.154 121.383 121.223 0.011 0.000 2.043 139 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 139 L C 2.018 178.880 176.870 -0.013 0.000 1.075 139 L CA 1.991 56.843 54.840 0.020 0.000 0.752 139 L CB -0.462 41.656 42.059 0.098 0.000 0.891 139 L HN 0.330 nan 8.230 nan 0.000 0.432 140 M N -1.104 118.491 119.600 -0.008 0.000 2.099 140 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 140 M C 2.130 178.411 176.300 -0.031 0.000 1.067 140 M CA 1.840 57.125 55.300 -0.026 0.000 1.124 140 M CB -0.498 32.087 32.600 -0.026 0.000 1.353 140 M HN 0.284 nan 8.290 nan 0.000 0.410 141 E N 0.563 120.747 120.200 -0.027 0.000 2.097 141 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 141 E C 2.011 178.595 176.600 -0.027 0.000 1.000 141 E CA 1.259 57.644 56.400 -0.025 0.000 0.804 141 E CB -0.273 29.414 29.700 -0.022 0.000 0.740 141 E HN 0.491 nan 8.360 nan 0.000 0.454 142 L N 0.176 121.377 121.223 -0.036 0.000 2.005 142 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 142 L C 2.650 179.476 176.870 -0.073 0.000 1.072 142 L CA 1.146 55.954 54.840 -0.052 0.000 0.744 142 L CB -0.274 41.747 42.059 -0.064 0.000 0.895 142 L HN 0.027 nan 8.230 nan 0.000 0.433 143 R N -0.040 120.412 120.500 -0.080 0.000 2.081 143 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 143 R C 1.634 177.962 176.300 0.047 0.000 1.131 143 R CA 1.222 57.277 56.100 -0.075 0.000 0.960 143 R CB -0.239 30.024 30.300 -0.061 0.000 0.856 143 R HN 0.386 nan 8.270 nan 0.000 0.436 144 N N 0.668 119.385 118.700 0.029 0.000 2.461 144 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 144 N C -0.260 175.274 175.510 0.041 0.000 1.134 144 N CA 0.220 53.287 53.050 0.028 0.000 0.878 144 N CB 0.157 38.592 38.487 -0.087 0.000 0.972 144 N HN 0.045 nan 8.380 nan 0.000 0.456 145 L N 2.287 123.528 121.223 0.032 0.000 2.283 145 L HA 0.189 4.529 4.340 -0.000 0.000 0.287 145 L C -0.085 176.814 176.870 0.049 0.000 1.073 145 L CA 0.130 54.988 54.840 0.031 0.000 0.822 145 L CB -0.137 41.928 42.059 0.010 0.000 1.186 145 L HN 0.130 nan 8.230 nan 0.000 0.436 146 N N 3.565 122.311 118.700 0.077 0.000 2.756 146 N HA -0.332 4.408 4.740 -0.000 0.000 0.248 146 N C 0.677 176.236 175.510 0.081 0.000 1.062 146 N CA 1.091 54.197 53.050 0.092 0.000 0.696 146 N CB -1.612 36.912 38.487 0.061 0.000 0.946 146 N HN 0.753 nan 8.380 nan 0.000 0.548 147 Y N 0.037 120.277 120.300 -0.102 0.000 2.241 147 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 147 Y C 1.481 177.149 175.900 -0.387 0.000 1.166 147 Y CA 1.916 59.828 58.100 -0.314 0.000 1.203 147 Y CB -0.063 38.074 38.460 -0.539 0.000 0.977 147 Y HN 0.399 nan 8.280 nan 0.000 0.529 148 Y N -1.229 119.145 120.300 0.123 0.000 2.458 148 Y HA 0.082 4.632 4.550 -0.000 0.000 0.256 148 Y C 1.689 177.600 175.900 0.018 0.000 1.159 148 Y CA -0.236 57.894 58.100 0.049 0.000 1.261 148 Y CB -0.047 38.471 38.460 0.097 0.000 1.119 148 Y HN 0.056 nan 8.280 nan 0.000 0.524 149 D N 0.155 120.632 120.400 0.128 0.000 2.117 149 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 149 D C 0.540 176.873 176.300 0.056 0.000 0.982 149 D CA 1.167 55.221 54.000 0.089 0.000 0.828 149 D CB -0.355 40.487 40.800 0.071 0.000 0.967 149 D HN 0.106 nan 8.370 nan 0.000 0.464 150 T N 3.536 118.107 114.554 0.028 0.000 2.769 150 T HA 0.229 4.578 4.350 -0.000 0.000 0.293 150 T C -2.261 172.453 174.700 0.023 0.000 0.931 150 T CA -1.108 61.008 62.100 0.026 0.000 1.139 150 T CB 1.264 70.150 68.868 0.029 0.000 0.881 150 T HN -0.070 nan 8.240 nan 0.000 0.532 151 P HA 0.157 nan 4.420 nan 0.000 0.269 151 P C 1.085 178.396 177.300 0.019 0.000 1.209 151 P CA -0.356 62.760 63.100 0.027 0.000 0.776 151 P CB 0.543 32.257 31.700 0.023 0.000 0.876 152 L N 1.179 122.413 121.223 0.020 0.000 2.081 152 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 152 L C 1.977 178.853 176.870 0.010 0.000 1.080 152 L CA 1.717 56.565 54.840 0.014 0.000 0.754 152 L CB -0.625 41.444 42.059 0.017 0.000 0.893 152 L HN 0.413 nan 8.230 nan 0.000 0.433 153 E N -0.056 120.149 120.200 0.008 0.000 2.085 153 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 153 E C 2.040 178.640 176.600 -0.000 0.000 0.994 153 E CA 1.539 57.940 56.400 0.001 0.000 0.801 153 E CB -0.118 29.582 29.700 -0.000 0.000 0.743 153 E HN 0.504 nan 8.360 nan 0.000 0.453 154 E N -0.280 119.923 120.200 0.005 0.000 2.170 154 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 154 E C 1.867 178.473 176.600 0.010 0.000 0.981 154 E CA 0.234 56.636 56.400 0.003 0.000 0.830 154 E CB 0.008 29.714 29.700 0.009 0.000 0.775 154 E HN 0.168 nan 8.360 nan 0.000 0.470 155 L N 1.484 122.723 121.223 0.026 0.000 2.093 155 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 155 L C 2.123 179.020 176.870 0.046 0.000 1.085 155 L CA 1.607 56.481 54.840 0.056 0.000 0.755 155 L CB -0.340 41.740 42.059 0.036 0.000 0.904 155 L HN 0.009 nan 8.230 nan 0.000 0.435 156 R N -0.387 120.126 120.500 0.021 0.000 2.105 156 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 156 R C 2.198 178.492 176.300 -0.011 0.000 1.135 156 R CA 1.732 57.840 56.100 0.013 0.000 0.967 156 R CB -0.292 30.011 30.300 0.005 0.000 0.861 156 R HN 0.400 nan 8.270 nan 0.000 0.442 157 K N 0.451 120.833 120.400 -0.029 0.000 2.097 157 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 157 K C 2.187 178.715 176.600 -0.122 0.000 1.050 157 K CA 1.234 57.484 56.287 -0.061 0.000 0.938 157 K CB -0.004 32.462 32.500 -0.056 0.000 0.718 157 K HN 0.307 nan 8.250 nan 0.000 0.442 158 Q N 0.483 120.198 119.800 -0.143 0.000 2.046 158 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 158 Q C 2.214 177.952 176.000 -0.437 0.000 0.975 158 Q CA 1.185 56.773 55.803 -0.358 0.000 0.836 158 Q CB -0.179 28.391 28.738 -0.281 0.000 0.896 158 Q HN 0.078 nan 8.270 nan 0.000 0.428 159 R N 0.666 121.096 120.500 -0.117 0.000 2.120 159 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 159 R C 0.772 177.054 176.300 -0.029 0.000 1.123 159 R CA 1.634 57.755 56.100 0.034 0.000 0.975 159 R CB -0.663 29.728 30.300 0.151 0.000 0.866 159 R HN 0.390 nan 8.270 nan 0.000 0.446 160 G N -0.102 108.661 108.800 -0.061 0.000 2.248 160 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 160 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 160 G C 0.018 174.910 174.900 -0.013 0.000 1.085 160 G CA 0.172 45.239 45.100 -0.055 0.000 0.845 160 G HN 0.643 nan 8.290 nan 0.000 0.494 161 V N -2.647 117.267 119.914 0.001 0.000 3.036 161 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 161 V C 0.790 176.883 176.094 -0.002 0.000 1.070 161 V CA -0.881 61.425 62.300 0.010 0.000 1.056 161 V CB 1.687 33.522 31.823 0.019 0.000 1.084 161 V HN 0.563 nan 8.190 nan 0.000 0.471 162 R N 1.922 122.421 120.500 -0.000 0.000 2.239 162 R HA 0.522 4.862 4.340 -0.000 0.000 0.332 162 R C -1.296 175.006 176.300 0.003 0.000 0.988 162 R CA -0.571 55.528 56.100 -0.003 0.000 0.859 162 R CB 1.358 31.655 30.300 -0.004 0.000 1.148 162 R HN 0.761 nan 8.270 nan 0.000 0.482 163 V N 6.310 126.226 119.914 0.003 0.000 2.425 163 V HA -0.026 4.094 4.120 -0.000 0.000 0.276 163 V C 1.284 177.389 176.094 0.019 0.000 1.017 163 V CA 0.080 62.385 62.300 0.008 0.000 1.062 163 V CB 1.039 32.861 31.823 -0.002 0.000 0.997 163 V HN 0.670 nan 8.190 nan 0.000 0.476 164 V N 3.835 123.771 119.914 0.037 0.000 2.575 164 V HA 0.102 4.222 4.120 -0.000 0.000 0.242 164 V C 0.724 176.896 176.094 0.129 0.000 1.045 164 V CA 1.010 63.346 62.300 0.060 0.000 1.065 164 V CB -0.251 31.602 31.823 0.050 0.000 0.717 164 V HN 0.949 nan 8.190 nan 0.000 0.467 165 H N -0.479 118.588 119.070 -0.004 0.000 3.099 165 H HA 0.505 5.061 4.556 -0.000 0.000 0.342 165 H C -1.951 173.377 175.328 0.000 0.000 1.054 165 H CA -0.530 55.517 56.048 -0.002 0.000 1.328 165 H CB 1.652 31.413 29.762 -0.002 0.000 1.876 165 H HN 0.123 nan 8.280 nan 0.000 0.495 166 L N 3.702 124.626 121.223 -0.498 0.000 2.342 166 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 166 L C -0.468 176.104 176.870 -0.497 0.000 1.008 166 L CA -0.628 54.006 54.840 -0.343 0.000 0.818 166 L CB 2.452 44.406 42.059 -0.174 0.000 1.296 166 L HN 0.579 nan 8.230 nan 0.000 0.427 167 Q N 1.151 120.809 119.800 -0.237 0.000 2.340 167 Q HA 0.643 4.983 4.340 -0.000 0.000 0.276 167 Q C -1.819 174.149 176.000 -0.053 0.000 1.048 167 Q CA -0.364 55.358 55.803 -0.135 0.000 0.832 167 Q CB 2.642 31.370 28.738 -0.016 0.000 1.373 167 Q HN 0.683 nan 8.270 nan 0.000 0.409 168 S N 1.899 117.579 115.700 -0.034 0.000 2.547 168 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 168 S C -2.395 172.201 174.600 -0.006 0.000 1.150 168 S CA -0.844 57.346 58.200 -0.015 0.000 0.850 168 S CB 1.276 64.463 63.200 -0.020 0.000 1.118 168 S HN 0.763 nan 8.310 nan 0.000 0.461 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.102 63.100 0.003 0.000 0.800 169 P CB 0.000 31.703 31.700 0.005 0.000 0.726