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 1fyz_1_F 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 VVHLQSPH 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 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 L N 1.270 122.483 121.223 -0.017 0.000 2.334 4 L HA 0.722 5.062 4.340 0.000 0.000 0.275 4 L C -0.037 176.808 176.870 -0.042 0.000 1.036 4 L CA -0.260 54.565 54.840 -0.025 0.000 0.807 4 L CB 1.869 43.916 42.059 -0.019 0.000 1.231 4 L HN 0.605 nan 8.230 nan 0.000 0.438 5 G N 1.452 110.214 108.800 -0.062 0.000 2.361 5 G HA2 0.246 4.206 3.960 0.000 0.000 0.299 5 G HA3 0.246 4.206 3.960 0.000 0.000 0.299 5 G C -0.088 174.726 174.900 -0.143 0.000 1.544 5 G CA -0.738 44.307 45.100 -0.091 0.000 0.860 5 G HN 0.484 nan 8.290 nan 0.000 0.610 6 I N -0.425 120.019 120.570 -0.210 0.000 2.277 6 I HA -0.016 4.154 4.170 0.000 0.000 0.243 6 I C 2.153 178.018 176.117 -0.419 0.000 1.094 6 I CA 1.119 62.214 61.300 -0.341 0.000 1.393 6 I CB -0.044 37.660 38.000 -0.493 0.000 1.078 6 I HN 0.649 nan 8.210 nan 0.000 0.417 7 H N -1.757 117.206 119.070 -0.179 0.000 2.639 7 H HA 0.222 4.778 4.556 0.000 0.000 0.267 7 H C 0.560 175.667 175.328 -0.368 0.000 0.958 7 H CA 0.045 55.928 56.048 -0.275 0.000 1.221 7 H CB 0.722 30.375 29.762 -0.182 0.000 1.446 7 H HN 0.032 nan 8.280 nan 0.000 0.512 8 S N 1.114 116.724 115.700 -0.150 0.000 2.756 8 S HA 0.359 4.829 4.470 0.000 0.000 0.303 8 S C -1.411 173.114 174.600 -0.126 0.000 1.135 8 S CA -0.903 57.197 58.200 -0.166 0.000 1.066 8 S CB 0.155 63.304 63.200 -0.085 0.000 1.008 8 S HN 0.586 nan 8.310 nan 0.000 0.482 9 N N 2.461 121.083 118.700 -0.131 0.000 2.494 9 N HA 0.429 5.169 4.740 0.000 0.000 0.270 9 N C -0.092 175.403 175.510 -0.024 0.000 1.285 9 N CA -0.802 52.207 53.050 -0.068 0.000 0.812 9 N CB 0.413 38.859 38.487 -0.068 0.000 1.557 9 N HN 0.156 nan 8.380 nan 0.000 0.487 10 D N -0.441 119.961 120.400 0.003 0.000 2.149 10 D HA -0.235 4.405 4.640 0.000 0.000 0.194 10 D C 1.613 177.954 176.300 0.068 0.000 1.001 10 D CA 2.364 56.381 54.000 0.030 0.000 0.849 10 D CB -0.439 40.377 40.800 0.027 0.000 0.939 10 D HN 0.798 nan 8.370 nan 0.000 0.449 11 T N -0.143 114.463 114.554 0.087 0.000 2.833 11 T HA -0.145 4.205 4.350 0.000 0.000 0.269 11 T C 1.947 176.807 174.700 0.267 0.000 1.054 11 T CA 1.004 63.209 62.100 0.175 0.000 1.135 11 T CB 0.080 69.053 68.868 0.176 0.000 0.869 11 T HN 0.080 nan 8.240 nan 0.000 0.466 12 R N 0.479 121.072 120.500 0.154 0.000 2.090 12 R HA -0.005 4.335 4.340 0.000 0.000 0.228 12 R C 2.318 178.783 176.300 0.275 0.000 1.110 12 R CA 1.553 57.771 56.100 0.198 0.000 0.973 12 R CB -0.217 29.979 30.300 -0.173 0.000 0.869 12 R HN 0.489 nan 8.270 nan 0.000 0.440 13 D N 0.773 121.264 120.400 0.151 0.000 2.144 13 D HA -0.118 4.522 4.640 0.000 0.000 0.199 13 D C 1.781 178.167 176.300 0.144 0.000 0.984 13 D CA 1.300 55.384 54.000 0.140 0.000 0.834 13 D CB -0.162 40.682 40.800 0.074 0.000 0.955 13 D HN 0.207 nan 8.370 nan 0.000 0.465 14 A N 0.273 123.174 122.820 0.136 0.000 1.908 14 A HA -0.178 4.142 4.320 0.000 0.000 0.218 14 A C 2.023 179.618 177.584 0.019 0.000 1.181 14 A CA 1.162 53.230 52.037 0.051 0.000 0.627 14 A CB -1.108 17.908 19.000 0.026 0.000 0.818 14 A HN 0.279 nan 8.150 nan 0.000 0.445 15 W N -0.191 121.158 121.300 0.083 0.000 2.584 15 W HA -0.004 4.656 4.660 0.000 0.000 0.264 15 W C 2.335 178.873 176.519 0.033 0.000 1.264 15 W CA 1.403 58.783 57.345 0.058 0.000 1.306 15 W CB -0.211 29.287 29.460 0.064 0.000 1.110 15 W HN 0.270 nan 8.180 nan 0.000 0.606 16 V N -1.258 118.822 119.914 0.276 0.000 2.515 16 V HA -0.205 3.915 4.120 0.000 0.000 0.250 16 V C 1.812 177.958 176.094 0.087 0.000 1.058 16 V CA 2.066 64.467 62.300 0.168 0.000 1.064 16 V CB -0.805 31.134 31.823 0.194 0.000 0.675 16 V HN 0.128 nan 8.190 nan 0.000 0.461 17 N N 1.103 119.841 118.700 0.064 0.000 2.216 17 N HA -0.120 4.620 4.740 0.000 0.000 0.183 17 N C 1.843 177.344 175.510 -0.014 0.000 1.017 17 N CA 1.839 54.899 53.050 0.017 0.000 0.861 17 N CB -0.256 38.232 38.487 0.001 0.000 0.986 17 N HN 0.645 nan 8.380 nan 0.000 0.428 18 K N 1.207 121.582 120.400 -0.043 0.000 2.057 18 K HA -0.085 4.235 4.320 0.000 0.000 0.206 18 K C 2.023 178.609 176.600 -0.024 0.000 1.050 18 K CA 0.925 57.155 56.287 -0.096 0.000 0.935 18 K CB -0.020 32.310 32.500 -0.284 0.000 0.715 18 K HN 0.144 nan 8.250 nan 0.000 0.439 19 I N -1.207 119.384 120.570 0.035 0.000 2.439 19 I HA 0.009 4.180 4.170 0.000 0.000 0.251 19 I C 2.044 178.163 176.117 0.003 0.000 1.139 19 I CA 1.331 62.650 61.300 0.032 0.000 1.438 19 I CB -0.582 37.432 38.000 0.024 0.000 1.085 19 I HN -0.005 nan 8.210 nan 0.000 0.427 20 A N 0.571 123.393 122.820 0.003 0.000 1.972 20 A HA -0.134 4.186 4.320 0.000 0.000 0.219 20 A C 2.117 179.697 177.584 -0.006 0.000 1.169 20 A CA 1.331 53.367 52.037 -0.002 0.000 0.635 20 A CB -0.641 18.361 19.000 0.003 0.000 0.810 20 A HN 0.574 nan 8.150 nan 0.000 0.446 21 Q N -0.308 119.486 119.800 -0.010 0.000 2.515 21 Q HA 0.134 4.474 4.340 0.000 0.000 0.212 21 Q C 0.005 176.001 176.000 -0.007 0.000 0.970 21 Q CA 0.366 56.162 55.803 -0.012 0.000 0.941 21 Q CB -0.440 28.285 28.738 -0.022 0.000 0.998 21 Q HN 0.621 nan 8.270 nan 0.000 0.518 22 L N 2.656 123.876 121.223 -0.004 0.000 2.292 22 L HA 0.229 4.569 4.340 0.000 0.000 0.284 22 L C 0.709 177.578 176.870 -0.002 0.000 1.065 22 L CA -0.314 54.526 54.840 0.001 0.000 0.806 22 L CB 0.670 42.731 42.059 0.003 0.000 1.175 22 L HN 0.148 nan 8.230 nan 0.000 0.431 23 N N 0.220 118.922 118.700 0.003 0.000 2.453 23 N HA 0.065 4.805 4.740 0.000 0.000 0.267 23 N C -0.814 174.702 175.510 0.010 0.000 1.482 23 N CA -0.374 52.678 53.050 0.003 0.000 0.841 23 N CB 1.066 39.555 38.487 0.003 0.000 1.408 23 N HN 0.394 nan 8.380 nan 0.000 0.490 24 T N 1.291 115.852 114.554 0.013 0.000 3.031 24 T HA 0.204 4.554 4.350 0.000 0.000 0.305 24 T C 0.956 175.671 174.700 0.025 0.000 0.985 24 T CA -0.487 61.627 62.100 0.024 0.000 1.008 24 T CB 2.168 71.053 68.868 0.028 0.000 1.005 24 T HN 0.022 nan 8.240 nan 0.000 0.444 25 L N 3.184 124.422 121.223 0.025 0.000 2.089 25 L HA -0.088 4.253 4.340 0.000 0.000 0.213 25 L C 2.321 179.223 176.870 0.052 0.000 1.079 25 L CA 2.078 56.925 54.840 0.012 0.000 0.758 25 L CB -0.331 41.730 42.059 0.003 0.000 0.891 25 L HN 0.833 nan 8.230 nan 0.000 0.433 26 E N -0.896 119.352 120.200 0.081 0.000 2.031 26 E HA -0.240 4.110 4.350 0.000 0.000 0.193 26 E C 2.025 178.682 176.600 0.094 0.000 0.994 26 E CA 1.163 57.627 56.400 0.107 0.000 0.800 26 E CB 0.046 29.794 29.700 0.080 0.000 0.752 26 E HN 0.366 nan 8.360 nan 0.000 0.447 27 K N 0.416 120.852 120.400 0.061 0.000 2.032 27 K HA -0.136 4.184 4.320 0.000 0.000 0.209 27 K C 2.110 178.747 176.600 0.063 0.000 1.048 27 K CA 1.182 57.501 56.287 0.053 0.000 0.927 27 K CB -0.705 31.816 32.500 0.035 0.000 0.712 27 K HN 0.210 nan 8.250 nan 0.000 0.441 28 A N 1.675 124.522 122.820 0.045 0.000 1.851 28 A HA -0.143 4.178 4.320 0.000 0.000 0.216 28 A C 2.485 180.095 177.584 0.043 0.000 1.195 28 A CA 2.597 54.650 52.037 0.027 0.000 0.622 28 A CB -0.938 18.056 19.000 -0.011 0.000 0.831 28 A HN 0.327 nan 8.150 nan 0.000 0.444 29 A N -0.624 122.231 122.820 0.059 0.000 1.948 29 A HA -0.208 4.112 4.320 0.000 0.000 0.220 29 A C 1.974 179.731 177.584 0.288 0.000 1.177 29 A CA 2.381 54.473 52.037 0.092 0.000 0.636 29 A CB -0.499 18.578 19.000 0.128 0.000 0.815 29 A HN 0.597 nan 8.150 nan 0.000 0.449 30 E N -0.430 119.928 120.200 0.264 0.000 2.047 30 E HA -0.156 4.194 4.350 0.000 0.000 0.191 30 E C 2.005 178.700 176.600 0.159 0.000 0.987 30 E CA 1.585 58.100 56.400 0.192 0.000 0.799 30 E CB -0.380 29.367 29.700 0.078 0.000 0.752 30 E HN 0.575 nan 8.360 nan 0.000 0.449 31 M N -0.369 119.314 119.600 0.139 0.000 2.159 31 M HA -0.131 4.349 4.480 0.000 0.000 0.263 31 M C 1.943 178.364 176.300 0.201 0.000 1.063 31 M CA 1.190 56.593 55.300 0.172 0.000 1.110 31 M CB -0.057 32.637 32.600 0.156 0.000 1.374 31 M HN 0.331 nan 8.290 nan 0.000 0.411 32 L N 0.726 122.024 121.223 0.126 0.000 2.027 32 L HA -0.176 4.164 4.340 0.000 0.000 0.206 32 L C 2.268 179.225 176.870 0.145 0.000 1.074 32 L CA 1.978 56.871 54.840 0.088 0.000 0.745 32 L CB -0.765 41.278 42.059 -0.027 0.000 0.898 32 L HN 0.206 nan 8.230 nan 0.000 0.433 33 K N -0.482 120.004 120.400 0.143 0.000 2.063 33 K HA -0.254 4.066 4.320 0.000 0.000 0.208 33 K C 2.228 178.904 176.600 0.126 0.000 1.048 33 K CA 1.909 58.281 56.287 0.142 0.000 0.928 33 K CB -0.444 32.228 32.500 0.285 0.000 0.713 33 K HN 0.412 nan 8.250 nan 0.000 0.442 34 Q N -0.638 119.253 119.800 0.152 0.000 2.123 34 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 34 Q C 1.857 177.953 176.000 0.160 0.000 0.966 34 Q CA 1.507 57.386 55.803 0.128 0.000 0.845 34 Q CB -0.509 28.314 28.738 0.141 0.000 0.907 34 Q HN 0.398 nan 8.270 nan 0.000 0.439 35 F N 0.524 120.538 119.950 0.106 0.000 2.171 35 F HA -0.115 4.412 4.527 0.000 0.000 0.300 35 F C 1.847 177.707 175.800 0.100 0.000 1.090 35 F CA 1.472 59.562 58.000 0.150 0.000 1.293 35 F CB 0.065 39.095 39.000 0.050 0.000 1.013 35 F HN 0.026 nan 8.300 nan 0.000 0.486 36 R N -0.897 119.699 120.500 0.159 0.000 2.148 36 R HA -0.095 4.245 4.340 0.000 0.000 0.223 36 R C 1.965 178.220 176.300 -0.075 0.000 1.088 36 R CA 1.141 57.263 56.100 0.036 0.000 0.985 36 R CB -0.178 30.159 30.300 0.061 0.000 0.880 36 R HN 0.293 nan 8.270 nan 0.000 0.451 37 M N 0.289 119.849 119.600 -0.067 0.000 2.334 37 M HA -0.044 4.436 4.480 0.000 0.000 0.266 37 M C 0.990 177.162 176.300 -0.213 0.000 1.082 37 M CA 1.386 56.631 55.300 -0.091 0.000 1.141 37 M CB -0.338 32.237 32.600 -0.042 0.000 1.380 37 M HN 0.021 nan 8.290 nan 0.000 0.440 38 D N -0.831 119.360 120.400 -0.349 0.000 2.249 38 D HA -0.047 4.593 4.640 0.000 0.000 0.205 38 D C 0.897 176.569 176.300 -1.046 0.000 0.962 38 D CA 1.125 54.715 54.000 -0.683 0.000 0.860 38 D CB 0.034 40.321 40.800 -0.856 0.000 0.955 38 D HN 0.520 nan 8.370 nan 0.000 0.505 39 H N -1.350 117.368 119.070 -0.587 0.000 3.233 39 H HA 0.182 4.739 4.556 0.000 0.000 0.263 39 H C 0.130 174.855 175.328 -1.004 0.000 1.168 39 H CA -0.144 55.436 56.048 -0.780 0.000 1.159 39 H CB 0.742 29.949 29.762 -0.924 0.000 1.593 39 H HN -0.054 nan 8.280 nan 0.000 0.580 40 T N -1.787 112.416 114.554 -0.586 0.000 2.908 40 T HA 0.571 4.921 4.350 0.000 0.000 0.290 40 T C 0.093 174.597 174.700 -0.327 0.000 1.034 40 T CA -0.265 61.526 62.100 -0.515 0.000 1.010 40 T CB 2.435 71.212 68.868 -0.152 0.000 1.068 40 T HN 0.201 nan 8.240 nan 0.000 0.481 41 T N 2.857 117.259 114.554 -0.253 0.000 0.541 41 T HA -0.069 4.281 4.350 0.000 0.000 0.774 41 T C -2.349 172.197 174.700 -0.257 0.000 0.992 41 T CA 0.005 61.974 62.100 -0.219 0.000 4.077 41 T CB -0.849 67.902 68.868 -0.195 0.000 2.303 41 T HN 0.624 nan 8.240 nan 0.000 0.398 42 P HA 0.069 nan 4.420 nan 0.000 0.225 42 P C 0.835 178.167 177.300 0.053 0.000 1.148 42 P CA 0.893 63.918 63.100 -0.124 0.000 0.779 42 P CB 0.006 31.572 31.700 -0.225 0.000 0.780 43 F N -0.323 119.615 119.950 -0.019 0.000 2.693 43 F HA 0.141 4.668 4.527 0.000 0.000 0.303 43 F C 1.458 177.195 175.800 -0.105 0.000 1.097 43 F CA -1.026 56.958 58.000 -0.026 0.000 1.330 43 F CB -1.124 37.874 39.000 -0.002 0.000 1.067 43 F HN -0.095 nan 8.300 nan 0.000 0.565 44 R N 0.402 120.856 120.500 -0.077 0.000 2.758 44 R HA -0.074 4.266 4.340 0.000 0.000 0.263 44 R C 0.553 176.737 176.300 -0.194 0.000 1.010 44 R CA 0.367 56.312 56.100 -0.258 0.000 1.114 44 R CB -0.027 29.942 30.300 -0.552 0.000 0.985 44 R HN 0.282 nan 8.270 nan 0.000 0.439 45 N N -0.485 118.070 118.700 -0.242 0.000 2.309 45 N HA -0.126 4.614 4.740 0.000 0.000 0.182 45 N C -0.091 175.335 175.510 -0.139 0.000 1.018 45 N CA 1.284 54.232 53.050 -0.170 0.000 0.876 45 N CB 0.118 38.485 38.487 -0.200 0.000 0.972 45 N HN 0.776 nan 8.380 nan 0.000 0.434 46 S N -1.665 113.902 115.700 -0.221 0.000 2.595 46 S HA 0.212 4.682 4.470 0.000 0.000 0.270 46 S C -1.227 173.276 174.600 -0.161 0.000 1.145 46 S CA -0.867 57.285 58.200 -0.080 0.000 0.825 46 S CB 0.284 63.465 63.200 -0.031 0.000 1.107 46 S HN 0.087 nan 8.310 nan 0.000 0.461 47 Y N 1.423 121.711 120.300 -0.020 0.000 2.571 47 Y HA 0.267 4.817 4.550 0.000 0.000 0.275 47 Y C 2.064 177.997 175.900 0.055 0.000 1.179 47 Y CA 0.039 58.142 58.100 0.004 0.000 1.242 47 Y CB 0.150 38.615 38.460 0.009 0.000 1.126 47 Y HN 0.895 nan 8.280 nan 0.000 0.524 48 E N 0.035 120.339 120.200 0.173 0.000 2.204 48 E HA -0.164 4.186 4.350 0.000 0.000 0.195 48 E C 0.837 177.534 176.600 0.162 0.000 0.990 48 E CA 1.330 57.829 56.400 0.165 0.000 0.821 48 E CB -0.257 29.540 29.700 0.161 0.000 0.750 48 E HN 0.471 nan 8.360 nan 0.000 0.477 49 L N 1.107 122.426 121.223 0.160 0.000 2.965 49 L HA 0.166 4.506 4.340 0.000 0.000 0.254 49 L C 1.129 178.123 176.870 0.207 0.000 1.220 49 L CA -0.297 54.611 54.840 0.112 0.000 1.023 49 L CB 0.212 42.211 42.059 -0.100 0.000 1.355 49 L HN 0.001 nan 8.230 nan 0.000 0.545 50 D N 1.448 121.988 120.400 0.233 0.000 2.149 50 D HA -0.234 4.406 4.640 0.000 0.000 0.194 50 D C 1.574 178.042 176.300 0.280 0.000 1.001 50 D CA 1.571 55.776 54.000 0.341 0.000 0.849 50 D CB 0.278 41.266 40.800 0.314 0.000 0.939 50 D HN 0.200 nan 8.370 nan 0.000 0.449 51 N N -0.188 118.603 118.700 0.152 0.000 2.461 51 N HA -0.013 4.727 4.740 0.000 0.000 0.188 51 N C 0.107 175.627 175.510 0.016 0.000 1.134 51 N CA 0.517 53.603 53.050 0.060 0.000 0.878 51 N CB 0.531 39.035 38.487 0.028 0.000 0.972 51 N HN 0.371 nan 8.380 nan 0.000 0.456 52 D N -1.442 118.992 120.400 0.057 0.000 2.453 52 D HA -0.028 4.612 4.640 0.000 0.000 0.256 52 D C 1.463 177.814 176.300 0.085 0.000 1.152 52 D CA -0.105 53.924 54.000 0.048 0.000 0.818 52 D CB 0.042 40.875 40.800 0.055 0.000 1.259 52 D HN 0.284 nan 8.370 nan 0.000 0.531 53 Y N 1.505 121.823 120.300 0.030 0.000 2.256 53 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 53 Y C 1.891 177.881 175.900 0.150 0.000 1.155 53 Y CA 1.015 59.155 58.100 0.067 0.000 1.203 53 Y CB -0.789 37.616 38.460 -0.092 0.000 0.980 53 Y HN -0.121 nan 8.280 nan 0.000 0.530 54 L N -1.359 119.495 121.223 -0.615 0.000 2.056 54 L HA -0.130 4.210 4.340 0.000 0.000 0.207 54 L C 2.459 179.280 176.870 -0.082 0.000 1.078 54 L CA 1.751 56.337 54.840 -0.423 0.000 0.749 54 L CB -0.674 41.093 42.059 -0.487 0.000 0.901 54 L HN 0.483 nan 8.230 nan 0.000 0.433 55 W N 0.884 122.071 121.300 -0.189 0.000 2.407 55 W HA -0.113 4.547 4.660 0.000 0.000 0.305 55 W C 2.288 178.717 176.519 -0.150 0.000 1.196 55 W CA 1.207 58.476 57.345 -0.126 0.000 1.311 55 W CB -0.025 29.385 29.460 -0.083 0.000 1.135 55 W HN -0.057 nan 8.180 nan 0.000 0.514 56 I N 0.617 121.235 120.570 0.081 0.000 2.208 56 I HA -0.332 3.839 4.170 0.000 0.000 0.245 56 I C 2.477 178.246 176.117 -0.580 0.000 1.097 56 I CA 2.086 63.226 61.300 -0.267 0.000 1.363 56 I CB -0.844 36.918 38.000 -0.397 0.000 1.051 56 I HN 0.126 nan 8.210 nan 0.000 0.413 57 E N 1.552 121.511 120.200 -0.401 0.000 2.085 57 E HA -0.276 4.074 4.350 0.000 0.000 0.194 57 E C 2.254 178.660 176.600 -0.324 0.000 0.994 57 E CA 1.514 57.703 56.400 -0.352 0.000 0.801 57 E CB -0.051 29.695 29.700 0.076 0.000 0.743 57 E HN 0.487 nan 8.360 nan 0.000 0.453 58 A N 1.441 124.072 122.820 -0.315 0.000 1.877 58 A HA -0.177 4.143 4.320 0.000 0.000 0.216 58 A C 2.105 179.452 177.584 -0.395 0.000 1.186 58 A CA 1.554 53.397 52.037 -0.324 0.000 0.620 58 A CB -0.387 18.411 19.000 -0.337 0.000 0.822 58 A HN 0.084 nan 8.150 nan 0.000 0.443 59 K N -0.799 119.261 120.400 -0.566 0.000 2.280 59 K HA -0.063 4.257 4.320 0.000 0.000 0.202 59 K C 1.731 178.129 176.600 -0.336 0.000 1.047 59 K CA 0.806 56.785 56.287 -0.513 0.000 0.942 59 K CB -0.518 31.564 32.500 -0.697 0.000 0.739 59 K HN 0.434 nan 8.250 nan 0.000 0.457 60 L N 1.615 122.626 121.223 -0.353 0.000 2.095 60 L HA -0.062 4.278 4.340 0.000 0.000 0.204 60 L C 1.850 178.593 176.870 -0.212 0.000 1.080 60 L CA 1.575 56.251 54.840 -0.273 0.000 0.759 60 L CB -0.252 41.578 42.059 -0.382 0.000 0.914 60 L HN 0.130 nan 8.230 nan 0.000 0.439 61 E N -0.533 119.532 120.200 -0.224 0.000 2.110 61 E HA -0.244 4.106 4.350 0.000 0.000 0.193 61 E C 1.879 178.381 176.600 -0.164 0.000 0.988 61 E CA 1.399 57.687 56.400 -0.188 0.000 0.804 61 E CB -0.130 29.460 29.700 -0.184 0.000 0.745 61 E HN 0.612 nan 8.360 nan 0.000 0.458 62 E N 1.040 121.137 120.200 -0.171 0.000 2.058 62 E HA -0.225 4.125 4.350 0.000 0.000 0.194 62 E C 2.037 178.570 176.600 -0.111 0.000 0.997 62 E CA 1.054 57.372 56.400 -0.137 0.000 0.801 62 E CB -0.059 29.549 29.700 -0.154 0.000 0.746 62 E HN -0.037 nan 8.360 nan 0.000 0.450 63 K N 1.051 121.382 120.400 -0.115 0.000 2.002 63 K HA -0.141 4.179 4.320 0.000 0.000 0.209 63 K C 2.039 178.590 176.600 -0.083 0.000 1.048 63 K CA 1.087 57.322 56.287 -0.086 0.000 0.930 63 K CB -0.524 31.930 32.500 -0.076 0.000 0.714 63 K HN -0.046 nan 8.250 nan 0.000 0.438 64 V N 1.005 120.856 119.914 -0.104 0.000 2.287 64 V HA -0.300 3.820 4.120 0.000 0.000 0.248 64 V C 2.333 178.349 176.094 -0.131 0.000 1.053 64 V CA 2.088 64.315 62.300 -0.122 0.000 1.027 64 V CB -1.053 30.677 31.823 -0.156 0.000 0.646 64 V HN 0.494 nan 8.190 nan 0.000 0.447 65 A N -0.102 122.648 122.820 -0.117 0.000 1.873 65 A HA -0.204 4.116 4.320 0.000 0.000 0.218 65 A C 2.407 179.983 177.584 -0.014 0.000 1.193 65 A CA 2.414 54.407 52.037 -0.072 0.000 0.629 65 A CB -0.876 18.092 19.000 -0.054 0.000 0.826 65 A HN 0.342 nan 8.150 nan 0.000 0.447 66 V N 0.068 119.964 119.914 -0.031 0.000 2.332 66 V HA -0.276 3.844 4.120 0.000 0.000 0.248 66 V C 2.589 178.673 176.094 -0.017 0.000 1.055 66 V CA 2.033 64.321 62.300 -0.019 0.000 1.038 66 V CB -0.820 30.985 31.823 -0.031 0.000 0.651 66 V HN 0.559 nan 8.190 nan 0.000 0.450 67 L N -0.196 121.005 121.223 -0.038 0.000 2.017 67 L HA -0.212 4.128 4.340 0.000 0.000 0.208 67 L C 2.611 179.448 176.870 -0.056 0.000 1.073 67 L CA 2.050 56.867 54.840 -0.038 0.000 0.745 67 L CB -0.650 41.381 42.059 -0.046 0.000 0.894 67 L HN 0.306 nan 8.230 nan 0.000 0.432 68 K N 0.394 120.717 120.400 -0.127 0.000 2.097 68 K HA -0.200 4.120 4.320 0.000 0.000 0.206 68 K C 2.091 178.688 176.600 -0.005 0.000 1.049 68 K CA 1.340 57.459 56.287 -0.281 0.000 0.933 68 K CB -0.053 32.174 32.500 -0.454 0.000 0.717 68 K HN 0.283 nan 8.250 nan 0.000 0.442 69 A N 1.323 124.233 122.820 0.150 0.000 1.898 69 A HA -0.111 4.209 4.320 0.000 0.000 0.216 69 A C 1.993 179.608 177.584 0.053 0.000 1.181 69 A CA 1.252 53.364 52.037 0.126 0.000 0.620 69 A CB -0.341 18.650 19.000 -0.014 0.000 0.819 69 A HN 0.320 nan 8.150 nan 0.000 0.442 70 R N -0.916 119.607 120.500 0.039 0.000 2.276 70 R HA 0.159 4.499 4.340 0.000 0.000 0.203 70 R C 2.028 178.378 176.300 0.084 0.000 1.017 70 R CA 0.718 56.842 56.100 0.040 0.000 1.010 70 R CB -0.127 30.184 30.300 0.020 0.000 0.900 70 R HN 0.531 nan 8.270 nan 0.000 0.469 71 A N 0.650 123.546 122.820 0.127 0.000 1.909 71 A HA 0.206 4.526 4.320 0.000 0.000 0.209 71 A C 0.694 178.509 177.584 0.384 0.000 1.247 71 A CA -0.064 52.101 52.037 0.214 0.000 0.660 71 A CB -0.051 19.074 19.000 0.207 0.000 0.910 71 A HN 0.075 nan 8.150 nan 0.000 0.465 72 F N 1.848 121.869 119.950 0.118 0.000 2.459 72 F HA 0.176 4.703 4.527 0.000 0.000 0.346 72 F C 1.007 176.884 175.800 0.127 0.000 1.128 72 F CA -0.624 57.458 58.000 0.137 0.000 1.268 72 F CB 0.581 39.701 39.000 0.201 0.000 1.161 72 F HN 0.467 nan 8.300 nan 0.000 0.583 73 N N 0.653 119.497 118.700 0.239 0.000 2.364 73 N HA 0.050 4.790 4.740 0.000 0.000 0.264 73 N C 0.366 175.994 175.510 0.198 0.000 1.263 73 N CA -0.487 52.654 53.050 0.152 0.000 0.959 73 N CB 0.264 38.797 38.487 0.077 0.000 1.204 73 N HN 0.567 nan 8.380 nan 0.000 0.550 74 E N -0.793 119.486 120.200 0.132 0.000 2.085 74 E HA -0.155 4.195 4.350 0.000 0.000 0.194 74 E C 1.623 178.358 176.600 0.224 0.000 0.994 74 E CA 1.428 57.916 56.400 0.146 0.000 0.801 74 E CB -0.271 29.479 29.700 0.082 0.000 0.743 74 E HN 0.401 nan 8.360 nan 0.000 0.453 75 V N 2.177 122.200 119.914 0.181 0.000 2.343 75 V HA -0.232 3.888 4.120 0.000 0.000 0.247 75 V C 1.761 178.036 176.094 0.302 0.000 1.051 75 V CA 1.929 64.357 62.300 0.214 0.000 1.036 75 V CB -0.439 31.429 31.823 0.076 0.000 0.654 75 V HN 0.173 nan 8.190 nan 0.000 0.451 76 D N -0.526 119.995 120.400 0.202 0.000 2.123 76 D HA -0.123 4.517 4.640 0.000 0.000 0.200 76 D C 1.885 178.419 176.300 0.390 0.000 0.976 76 D CA 0.978 55.066 54.000 0.147 0.000 0.831 76 D CB -0.313 40.355 40.800 -0.220 0.000 0.974 76 D HN 0.444 nan 8.370 nan 0.000 0.469 77 F N 1.855 122.017 119.950 0.354 0.000 2.373 77 F HA -0.137 4.390 4.527 0.000 0.000 0.300 77 F C 1.978 177.892 175.800 0.191 0.000 1.080 77 F CA 1.221 59.410 58.000 0.316 0.000 1.417 77 F CB 0.208 39.323 39.000 0.192 0.000 1.070 77 F HN -0.160 nan 8.300 nan 0.000 0.546 78 R N -2.136 118.567 120.500 0.338 0.000 2.195 78 R HA 0.089 4.429 4.340 0.000 0.000 0.197 78 R C 0.781 177.036 176.300 -0.075 0.000 0.990 78 R CA 0.916 57.085 56.100 0.115 0.000 1.048 78 R CB -0.104 30.237 30.300 0.069 0.000 0.997 78 R HN 0.355 nan 8.270 nan 0.000 0.502 79 H N -0.746 118.432 119.070 0.181 0.000 3.058 79 H HA 0.302 4.858 4.556 0.000 0.000 0.266 79 H C -0.341 174.943 175.328 -0.073 0.000 1.135 79 H CA -0.190 55.899 56.048 0.069 0.000 1.174 79 H CB 0.767 30.580 29.762 0.085 0.000 1.581 79 H HN -0.145 nan 8.280 nan 0.000 0.553 80 K N 1.624 122.094 120.400 0.117 0.000 2.259 80 K HA 0.350 4.670 4.320 0.000 0.000 0.249 80 K C -0.154 176.564 176.600 0.197 0.000 0.942 80 K CA -0.653 55.691 56.287 0.094 0.000 0.816 80 K CB 1.452 33.934 32.500 -0.029 0.000 1.155 80 K HN 0.187 nan 8.250 nan 0.000 0.428 81 T N -0.282 114.374 114.554 0.169 0.000 2.874 81 T HA 0.318 4.668 4.350 0.000 0.000 0.281 81 T C 1.250 176.075 174.700 0.209 0.000 0.994 81 T CA -0.255 61.912 62.100 0.111 0.000 1.015 81 T CB 1.530 70.461 68.868 0.104 0.000 1.028 81 T HN 0.586 nan 8.240 nan 0.000 0.523 82 A N 0.430 123.178 122.820 -0.121 0.000 2.076 82 A HA 0.093 4.413 4.320 0.000 0.000 0.220 82 A C 1.725 179.399 177.584 0.149 0.000 1.160 82 A CA 0.935 52.859 52.037 -0.187 0.000 0.653 82 A CB -1.117 17.620 19.000 -0.439 0.000 0.801 82 A HN 0.879 nan 8.150 nan 0.000 0.455 83 F N -1.559 118.458 119.950 0.111 0.000 2.776 83 F HA 0.275 4.802 4.527 0.000 0.000 0.300 83 F C 1.969 177.843 175.800 0.125 0.000 1.116 83 F CA 0.240 58.294 58.000 0.090 0.000 1.375 83 F CB 0.398 39.417 39.000 0.032 0.000 1.109 83 F HN 0.433 nan 8.300 nan 0.000 0.585 84 G N 0.611 109.619 108.800 0.347 0.000 2.213 84 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 84 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 84 G C 0.083 175.058 174.900 0.124 0.000 0.991 84 G CA -0.289 44.919 45.100 0.180 0.000 0.629 84 G HN 0.362 nan 8.290 nan 0.000 0.517 85 E N 0.544 120.857 120.200 0.188 0.000 2.425 85 E HA 0.373 4.723 4.350 0.000 0.000 0.258 85 E C -0.276 176.368 176.600 0.073 0.000 1.151 85 E CA 0.231 56.720 56.400 0.149 0.000 0.958 85 E CB 0.468 30.317 29.700 0.249 0.000 0.968 85 E HN 0.256 nan 8.360 nan 0.000 0.451 86 D N 0.107 120.524 120.400 0.029 0.000 2.380 86 D HA 0.241 4.881 4.640 0.000 0.000 0.230 86 D C 0.530 176.761 176.300 -0.115 0.000 1.154 86 D CA 0.140 54.118 54.000 -0.035 0.000 0.859 86 D CB 0.783 41.566 40.800 -0.028 0.000 1.045 86 D HN 0.478 nan 8.370 nan 0.000 0.495 87 A N 5.085 127.766 122.820 -0.232 0.000 1.873 87 A HA -0.342 3.978 4.320 0.000 0.000 0.219 87 A C 2.011 179.307 177.584 -0.480 0.000 1.269 87 A CA 2.147 53.902 52.037 -0.471 0.000 0.671 87 A CB -0.693 17.703 19.000 -1.007 0.000 0.842 87 A HN 0.679 nan 8.150 nan 0.000 0.460 88 K N -0.672 119.384 120.400 -0.573 0.000 2.113 88 K HA -0.163 4.157 4.320 0.000 0.000 0.208 88 K C 2.260 178.837 176.600 -0.038 0.000 1.047 88 K CA 1.725 57.951 56.287 -0.102 0.000 0.928 88 K CB -0.214 32.361 32.500 0.125 0.000 0.716 88 K HN 0.511 nan 8.250 nan 0.000 0.446 89 S N 0.298 115.959 115.700 -0.064 0.000 2.343 89 S HA -0.137 4.333 4.470 0.000 0.000 0.219 89 S C 1.981 176.552 174.600 -0.048 0.000 1.033 89 S CA 1.484 59.663 58.200 -0.033 0.000 1.014 89 S CB -0.325 62.863 63.200 -0.020 0.000 0.915 89 S HN 0.144 nan 8.310 nan 0.000 0.435 90 V N 2.376 122.242 119.914 -0.080 0.000 2.252 90 V HA -0.192 3.928 4.120 0.000 0.000 0.249 90 V C 2.302 178.318 176.094 -0.131 0.000 1.056 90 V CA 1.873 64.089 62.300 -0.139 0.000 1.022 90 V CB -0.882 30.745 31.823 -0.327 0.000 0.641 90 V HN 0.363 nan 8.190 nan 0.000 0.445 91 L N 0.880 122.052 121.223 -0.085 0.000 1.956 91 L HA -0.245 4.095 4.340 0.000 0.000 0.216 91 L C 2.122 178.921 176.870 -0.119 0.000 1.073 91 L CA 2.464 57.256 54.840 -0.080 0.000 0.762 91 L CB -1.150 40.951 42.059 0.070 0.000 0.889 91 L HN 0.328 nan 8.230 nan 0.000 0.433 92 D N -0.350 120.018 120.400 -0.054 0.000 2.221 92 D HA -0.114 4.526 4.640 0.000 0.000 0.204 92 D C 2.066 178.326 176.300 -0.067 0.000 0.982 92 D CA 1.267 55.236 54.000 -0.052 0.000 0.857 92 D CB -0.522 40.269 40.800 -0.015 0.000 0.934 92 D HN 0.601 nan 8.370 nan 0.000 0.475 93 G N 0.032 108.792 108.800 -0.067 0.000 2.404 93 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 93 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 93 G C 1.697 176.552 174.900 -0.076 0.000 1.189 93 G CA 1.232 46.301 45.100 -0.052 0.000 0.789 93 G HN 0.213 nan 8.290 nan 0.000 0.533 94 T N 1.222 115.700 114.554 -0.126 0.000 2.720 94 T HA -0.133 4.217 4.350 0.000 0.000 0.268 94 T C 2.510 177.089 174.700 -0.201 0.000 1.037 94 T CA 1.321 63.317 62.100 -0.172 0.000 1.144 94 T CB -0.319 68.341 68.868 -0.346 0.000 0.864 94 T HN 0.045 nan 8.240 nan 0.000 0.444 95 V N 1.648 121.428 119.914 -0.225 0.000 2.490 95 V HA -0.162 3.958 4.120 0.000 0.000 0.250 95 V C 2.860 178.886 176.094 -0.114 0.000 1.061 95 V CA 1.521 63.707 62.300 -0.189 0.000 1.064 95 V CB -1.259 30.462 31.823 -0.169 0.000 0.670 95 V HN 0.543 nan 8.190 nan 0.000 0.461 96 A N 0.312 123.081 122.820 -0.086 0.000 1.858 96 A HA -0.245 4.075 4.320 0.000 0.000 0.216 96 A C 2.291 179.850 177.584 -0.041 0.000 1.190 96 A CA 2.076 54.082 52.037 -0.052 0.000 0.617 96 A CB -0.460 18.518 19.000 -0.037 0.000 0.827 96 A HN 0.548 nan 8.150 nan 0.000 0.443 97 K N -1.365 119.012 120.400 -0.038 0.000 2.063 97 K HA -0.189 4.131 4.320 0.000 0.000 0.208 97 K C 2.074 178.662 176.600 -0.021 0.000 1.048 97 K CA 1.747 58.024 56.287 -0.017 0.000 0.928 97 K CB -0.326 32.173 32.500 -0.002 0.000 0.713 97 K HN 0.465 nan 8.250 nan 0.000 0.442 98 M N 1.935 121.506 119.600 -0.048 0.000 2.080 98 M HA -0.148 4.332 4.480 0.000 0.000 0.260 98 M C 1.313 177.590 176.300 -0.037 0.000 1.068 98 M CA 1.712 56.983 55.300 -0.049 0.000 1.109 98 M CB -0.313 32.225 32.600 -0.103 0.000 1.342 98 M HN 0.046 nan 8.290 nan 0.000 0.405 99 N N 0.072 118.744 118.700 -0.046 0.000 2.453 99 N HA -0.010 4.730 4.740 0.000 0.000 0.183 99 N C 1.275 176.774 175.510 -0.018 0.000 1.041 99 N CA 1.286 54.315 53.050 -0.034 0.000 0.900 99 N CB -0.219 38.244 38.487 -0.040 0.000 0.961 99 N HN 0.541 nan 8.380 nan 0.000 0.443 100 A N 0.384 123.196 122.820 -0.013 0.000 2.195 100 A HA 0.407 4.727 4.320 0.000 0.000 0.210 100 A C 1.053 178.642 177.584 0.009 0.000 1.165 100 A CA -0.087 51.949 52.037 -0.002 0.000 0.806 100 A CB -0.049 18.951 19.000 -0.001 0.000 0.847 100 A HN 0.201 nan 8.150 nan 0.000 0.482 101 A N 0.706 123.532 122.820 0.010 0.000 2.567 101 A HA 0.286 4.607 4.320 0.000 0.000 0.240 101 A C 1.079 178.679 177.584 0.028 0.000 1.053 101 A CA 0.061 52.113 52.037 0.025 0.000 0.755 101 A CB 0.320 19.335 19.000 0.025 0.000 0.978 101 A HN 0.273 nan 8.150 nan 0.000 0.507 102 K N 1.114 121.539 120.400 0.043 0.000 2.243 102 K HA 0.038 4.358 4.320 0.000 0.000 0.201 102 K C -0.054 176.580 176.600 0.056 0.000 1.051 102 K CA 1.313 57.627 56.287 0.046 0.000 0.970 102 K CB -0.166 32.366 32.500 0.052 0.000 0.755 102 K HN 0.972 nan 8.250 nan 0.000 0.465 103 D N -1.552 118.889 120.400 0.069 0.000 2.692 103 D HA 0.028 4.668 4.640 0.000 0.000 0.303 103 D C 0.482 176.792 176.300 0.018 0.000 1.278 103 D CA -0.720 53.319 54.000 0.065 0.000 0.852 103 D CB 0.551 41.443 40.800 0.153 0.000 1.375 103 D HN -0.109 nan 8.370 nan 0.000 0.453 104 K N -0.394 119.946 120.400 -0.101 0.000 2.147 104 K HA -0.110 4.210 4.320 0.000 0.000 0.205 104 K C 1.126 177.580 176.600 -0.243 0.000 1.049 104 K CA 0.941 57.088 56.287 -0.235 0.000 0.936 104 K CB -0.387 31.861 32.500 -0.421 0.000 0.722 104 K HN 0.493 nan 8.250 nan 0.000 0.446 105 W N 2.090 123.417 121.300 0.045 0.000 2.388 105 W HA -0.024 4.636 4.660 0.000 0.000 0.294 105 W C 2.362 178.918 176.519 0.062 0.000 1.212 105 W CA 0.937 58.315 57.345 0.054 0.000 1.271 105 W CB -0.039 29.441 29.460 0.034 0.000 1.126 105 W HN 0.269 nan 8.180 nan 0.000 0.535 106 E N 0.393 120.735 120.200 0.236 0.000 2.051 106 E HA -0.130 4.220 4.350 0.000 0.000 0.189 106 E C 2.349 179.024 176.600 0.125 0.000 0.979 106 E CA 1.064 57.559 56.400 0.159 0.000 0.803 106 E CB -0.233 29.538 29.700 0.119 0.000 0.761 106 E HN 0.133 nan 8.360 nan 0.000 0.451 107 A N 1.933 124.804 122.820 0.085 0.000 1.908 107 A HA -0.286 4.034 4.320 0.000 0.000 0.218 107 A C 2.022 179.674 177.584 0.113 0.000 1.181 107 A CA 2.043 54.121 52.037 0.069 0.000 0.627 107 A CB -0.806 18.208 19.000 0.024 0.000 0.818 107 A HN 0.552 nan 8.150 nan 0.000 0.445 108 E N 0.207 120.473 120.200 0.109 0.000 2.110 108 E HA -0.242 4.109 4.350 0.000 0.000 0.193 108 E C 1.806 178.555 176.600 0.248 0.000 0.988 108 E CA 1.468 57.956 56.400 0.147 0.000 0.804 108 E CB -0.316 29.451 29.700 0.112 0.000 0.745 108 E HN 0.624 nan 8.360 nan 0.000 0.458 109 K N 0.577 121.136 120.400 0.265 0.000 2.097 109 K HA -0.059 4.261 4.320 0.000 0.000 0.205 109 K C 2.262 179.016 176.600 0.257 0.000 1.050 109 K CA 1.590 58.051 56.287 0.291 0.000 0.938 109 K CB -0.177 32.437 32.500 0.189 0.000 0.718 109 K HN 0.226 nan 8.250 nan 0.000 0.442 110 I N 0.521 121.215 120.570 0.206 0.000 2.179 110 I HA -0.301 3.870 4.170 0.000 0.000 0.242 110 I C 2.682 178.955 176.117 0.260 0.000 1.088 110 I CA 1.220 62.632 61.300 0.187 0.000 1.357 110 I CB -0.438 37.622 38.000 0.101 0.000 1.051 110 I HN 0.279 nan 8.210 nan 0.000 0.409 111 H N 1.635 120.792 119.070 0.145 0.000 2.270 111 H HA -0.105 4.451 4.556 0.000 0.000 0.299 111 H C 2.285 177.759 175.328 0.244 0.000 1.077 111 H CA 1.905 58.053 56.048 0.165 0.000 1.294 111 H CB -0.293 29.521 29.762 0.086 0.000 1.371 111 H HN 0.225 nan 8.280 nan 0.000 0.491 112 I N -0.024 120.763 120.570 0.363 0.000 2.208 112 I HA -0.228 3.942 4.170 0.000 0.000 0.245 112 I C 2.822 179.120 176.117 0.302 0.000 1.097 112 I CA 1.316 62.763 61.300 0.245 0.000 1.363 112 I CB -0.656 37.433 38.000 0.148 0.000 1.051 112 I HN 0.311 nan 8.210 nan 0.000 0.413 113 G N 0.573 109.574 108.800 0.334 0.000 2.418 113 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 113 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 113 G C 1.587 176.703 174.900 0.360 0.000 1.158 113 G CA 0.480 45.761 45.100 0.302 0.000 0.771 113 G HN 0.325 nan 8.290 nan 0.000 0.545 114 F N 1.818 121.942 119.950 0.290 0.000 2.095 114 F HA -0.056 4.471 4.527 0.000 0.000 0.298 114 F C 2.841 178.921 175.800 0.466 0.000 1.104 114 F CA 1.660 59.879 58.000 0.365 0.000 1.232 114 F CB -0.229 38.900 39.000 0.214 0.000 0.987 114 F HN 0.011 nan 8.300 nan 0.000 0.475 115 R N -0.099 120.626 120.500 0.374 0.000 2.073 115 R HA -0.187 4.153 4.340 0.000 0.000 0.234 115 R C 2.255 178.616 176.300 0.102 0.000 1.134 115 R CA 1.881 58.170 56.100 0.316 0.000 0.952 115 R CB -0.693 29.830 30.300 0.372 0.000 0.850 115 R HN 0.455 nan 8.270 nan 0.000 0.433 116 Q N -0.310 119.554 119.800 0.107 0.000 2.226 116 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 116 Q C 1.953 177.931 176.000 -0.037 0.000 0.975 116 Q CA 1.496 57.322 55.803 0.038 0.000 0.866 116 Q CB 0.051 28.829 28.738 0.067 0.000 0.915 116 Q HN 0.377 nan 8.270 nan 0.000 0.440 117 A N -0.473 122.308 122.820 -0.066 0.000 1.901 117 A HA -0.028 4.292 4.320 0.000 0.000 0.210 117 A C 0.965 178.204 177.584 -0.575 0.000 1.208 117 A CA 0.566 52.435 52.037 -0.280 0.000 0.644 117 A CB -0.153 18.663 19.000 -0.306 0.000 0.863 117 A HN 0.352 nan 8.150 nan 0.000 0.454 118 Y N 0.111 120.229 120.300 -0.303 0.000 2.555 118 Y HA 0.303 4.853 4.550 0.000 0.000 0.259 118 Y C 0.716 176.196 175.900 -0.701 0.000 1.179 118 Y CA -0.527 57.313 58.100 -0.433 0.000 1.230 118 Y CB 0.023 38.234 38.460 -0.415 0.000 1.146 118 Y HN 0.098 nan 8.280 nan 0.000 0.526 119 K N 2.634 122.626 120.400 -0.681 0.000 2.484 119 K HA 0.043 4.363 4.320 0.000 0.000 0.280 119 K C -2.559 173.596 176.600 -0.742 0.000 1.013 119 K CA -1.564 54.058 56.287 -1.108 0.000 1.029 119 K CB 0.396 32.559 32.500 -0.562 0.000 0.902 119 K HN -0.034 nan 8.250 nan 0.000 0.481 120 P HA -0.051 nan 4.420 nan 0.000 0.267 120 P C -2.282 174.819 177.300 -0.331 0.000 1.201 120 P CA -0.793 62.054 63.100 -0.421 0.000 0.775 120 P CB 0.181 31.702 31.700 -0.299 0.000 0.854 121 P HA -0.042 nan 4.420 nan 0.000 0.239 121 P C 1.131 178.210 177.300 -0.368 0.000 1.184 121 P CA 0.653 63.572 63.100 -0.302 0.000 0.760 121 P CB -0.238 31.309 31.700 -0.256 0.000 0.884 122 I N -1.078 119.249 120.570 -0.406 0.000 2.099 122 I HA -0.140 4.030 4.170 0.000 0.000 0.239 122 I C 1.455 177.374 176.117 -0.330 0.000 1.066 122 I CA 1.536 62.549 61.300 -0.480 0.000 1.324 122 I CB -1.025 36.623 38.000 -0.588 0.000 1.037 122 I HN 0.152 nan 8.210 nan 0.000 0.401 123 M N 0.686 120.138 119.600 -0.247 0.000 2.478 123 M HA 0.370 4.850 4.480 0.000 0.000 0.327 123 M C -2.452 173.795 176.300 -0.088 0.000 1.187 123 M CA -1.585 53.664 55.300 -0.084 0.000 1.022 123 M CB 2.069 34.714 32.600 0.076 0.000 1.629 123 M HN -0.257 nan 8.290 nan 0.000 0.461 124 P HA -0.040 nan 4.420 nan 0.000 0.268 124 P C 0.804 178.181 177.300 0.130 0.000 1.204 124 P CA -0.266 62.844 63.100 0.018 0.000 0.768 124 P CB 0.498 32.289 31.700 0.151 0.000 0.842 125 V N 1.411 121.367 119.914 0.069 0.000 2.380 125 V HA -0.310 3.810 4.120 0.000 0.000 0.251 125 V C 1.685 177.876 176.094 0.161 0.000 1.063 125 V CA 1.957 64.338 62.300 0.136 0.000 1.055 125 V CB -1.241 30.631 31.823 0.082 0.000 0.657 125 V HN 0.404 nan 8.190 nan 0.000 0.455 126 N N 0.143 118.890 118.700 0.080 0.000 2.069 126 N HA -0.181 4.559 4.740 0.000 0.000 0.191 126 N C 1.789 177.268 175.510 -0.051 0.000 1.031 126 N CA 2.501 55.530 53.050 -0.036 0.000 0.852 126 N CB -0.543 37.841 38.487 -0.172 0.000 1.018 126 N HN 0.729 nan 8.380 nan 0.000 0.423 127 Y N -0.296 120.049 120.300 0.074 0.000 2.243 127 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 127 Y C 2.203 178.209 175.900 0.175 0.000 1.124 127 Y CA 0.503 58.659 58.100 0.093 0.000 1.159 127 Y CB -0.595 37.920 38.460 0.092 0.000 1.008 127 Y HN -0.052 nan 8.280 nan 0.000 0.527 128 F N 0.673 120.775 119.950 0.254 0.000 2.046 128 F HA -0.266 4.261 4.527 0.000 0.000 0.297 128 F C 1.958 177.892 175.800 0.222 0.000 1.123 128 F CA 1.653 59.809 58.000 0.260 0.000 1.199 128 F CB -0.792 38.283 39.000 0.126 0.000 0.972 128 F HN -0.087 nan 8.300 nan 0.000 0.474 129 L N -0.063 121.229 121.223 0.116 0.000 2.187 129 L HA -0.214 4.126 4.340 0.000 0.000 0.213 129 L C 2.035 178.865 176.870 -0.066 0.000 1.100 129 L CA 1.616 56.441 54.840 -0.024 0.000 0.765 129 L CB -0.801 41.295 42.059 0.062 0.000 0.904 129 L HN 0.229 nan 8.230 nan 0.000 0.437 130 D N 0.015 120.396 120.400 -0.033 0.000 2.149 130 D HA -0.109 4.531 4.640 0.000 0.000 0.201 130 D C 2.114 178.348 176.300 -0.111 0.000 0.972 130 D CA 1.272 55.234 54.000 -0.063 0.000 0.835 130 D CB 0.076 40.842 40.800 -0.057 0.000 0.966 130 D HN 0.171 nan 8.370 nan 0.000 0.476 131 G N -0.053 108.668 108.800 -0.132 0.000 2.394 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 131 G C 1.617 176.300 174.900 -0.362 0.000 1.176 131 G CA 0.786 45.700 45.100 -0.309 0.000 0.786 131 G HN 0.286 nan 8.290 nan 0.000 0.533 132 E N 0.760 120.769 120.200 -0.318 0.000 2.147 132 E HA -0.215 4.135 4.350 0.000 0.000 0.199 132 E C 2.378 178.892 176.600 -0.143 0.000 1.005 132 E CA 1.562 57.816 56.400 -0.243 0.000 0.810 132 E CB -0.285 29.274 29.700 -0.236 0.000 0.736 132 E HN 0.530 nan 8.360 nan 0.000 0.460 133 R N -0.199 120.222 120.500 -0.132 0.000 2.075 133 R HA -0.146 4.194 4.340 0.000 0.000 0.232 133 R C 2.243 178.480 176.300 -0.104 0.000 1.126 133 R CA 1.813 57.859 56.100 -0.089 0.000 0.963 133 R CB -0.164 30.091 30.300 -0.076 0.000 0.858 133 R HN 0.275 nan 8.270 nan 0.000 0.435 134 Q N 0.131 119.840 119.800 -0.152 0.000 2.123 134 Q HA 0.026 4.366 4.340 0.000 0.000 0.196 134 Q C 2.298 178.187 176.000 -0.184 0.000 0.958 134 Q CA 0.998 56.710 55.803 -0.152 0.000 0.841 134 Q CB 0.146 28.786 28.738 -0.163 0.000 0.915 134 Q HN 0.344 nan 8.270 nan 0.000 0.455 135 L N -0.209 120.833 121.223 -0.302 0.000 1.994 135 L HA -0.109 4.231 4.340 0.000 0.000 0.208 135 L C 2.421 179.190 176.870 -0.168 0.000 1.071 135 L CA 1.302 55.915 54.840 -0.378 0.000 0.745 135 L CB -0.922 40.644 42.059 -0.823 0.000 0.892 135 L HN 0.344 nan 8.230 nan 0.000 0.431 136 G N -0.770 107.994 108.800 -0.059 0.000 2.442 136 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 136 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 136 G C 1.565 176.490 174.900 0.042 0.000 1.141 136 G CA 1.403 46.595 45.100 0.154 0.000 0.763 136 G HN 0.301 nan 8.290 nan 0.000 0.554 137 T N 0.367 114.911 114.554 -0.016 0.000 2.708 137 T HA -0.111 4.239 4.350 0.000 0.000 0.266 137 T C 2.454 177.139 174.700 -0.026 0.000 1.037 137 T CA 1.503 63.587 62.100 -0.026 0.000 1.146 137 T CB -0.104 68.738 68.868 -0.043 0.000 0.865 137 T HN 0.254 nan 8.240 nan 0.000 0.435 138 R N 0.985 121.464 120.500 -0.034 0.000 2.066 138 R HA 0.055 4.395 4.340 0.000 0.000 0.232 138 R C 2.207 178.499 176.300 -0.014 0.000 1.131 138 R CA 1.042 57.123 56.100 -0.030 0.000 0.955 138 R CB -1.195 29.078 30.300 -0.045 0.000 0.851 138 R HN 0.314 nan 8.270 nan 0.000 0.432 139 L N 0.268 121.500 121.223 0.016 0.000 2.013 139 L HA -0.159 4.181 4.340 0.000 0.000 0.212 139 L C 2.057 178.920 176.870 -0.012 0.000 1.073 139 L CA 2.063 56.919 54.840 0.027 0.000 0.753 139 L CB -0.485 41.640 42.059 0.110 0.000 0.890 139 L HN 0.313 nan 8.230 nan 0.000 0.432 140 M N -1.215 118.378 119.600 -0.011 0.000 2.099 140 M HA -0.205 4.275 4.480 0.000 0.000 0.262 140 M C 2.142 178.418 176.300 -0.040 0.000 1.067 140 M CA 1.788 57.069 55.300 -0.033 0.000 1.124 140 M CB -0.559 32.020 32.600 -0.035 0.000 1.353 140 M HN 0.288 nan 8.290 nan 0.000 0.410 141 E N 0.613 120.793 120.200 -0.033 0.000 2.130 141 E HA -0.199 4.151 4.350 0.000 0.000 0.196 141 E C 1.996 178.577 176.600 -0.032 0.000 0.998 141 E CA 1.193 57.574 56.400 -0.032 0.000 0.806 141 E CB -0.205 29.479 29.700 -0.027 0.000 0.738 141 E HN 0.508 nan 8.360 nan 0.000 0.459 142 L N -0.086 121.114 121.223 -0.038 0.000 2.095 142 L HA -0.084 4.256 4.340 0.000 0.000 0.204 142 L C 2.561 179.388 176.870 -0.071 0.000 1.080 142 L CA 0.789 55.599 54.840 -0.049 0.000 0.759 142 L CB -0.199 41.827 42.059 -0.055 0.000 0.914 142 L HN 0.003 nan 8.230 nan 0.000 0.439 143 R N 0.104 120.557 120.500 -0.077 0.000 2.062 143 R HA -0.056 4.284 4.340 0.000 0.000 0.229 143 R C 1.641 177.961 176.300 0.032 0.000 1.128 143 R CA 1.142 57.198 56.100 -0.073 0.000 0.960 143 R CB -0.195 30.067 30.300 -0.063 0.000 0.855 143 R HN 0.366 nan 8.270 nan 0.000 0.432 144 N N 0.873 119.575 118.700 0.003 0.000 2.521 144 N HA -0.058 4.682 4.740 0.000 0.000 0.188 144 N C -0.078 175.432 175.510 -0.000 0.000 1.146 144 N CA 0.246 53.284 53.050 -0.020 0.000 0.893 144 N CB 0.040 38.450 38.487 -0.130 0.000 0.975 144 N HN 0.055 nan 8.380 nan 0.000 0.451 145 L N 2.149 123.377 121.223 0.007 0.000 2.313 145 L HA 0.174 4.514 4.340 0.000 0.000 0.282 145 L C 0.070 176.957 176.870 0.029 0.000 1.092 145 L CA 0.062 54.909 54.840 0.011 0.000 0.831 145 L CB 0.042 42.102 42.059 0.001 0.000 1.159 145 L HN 0.122 nan 8.230 nan 0.000 0.442 146 N N 3.816 122.544 118.700 0.046 0.000 2.714 146 N HA -0.344 4.396 4.740 0.000 0.000 0.252 146 N C 0.739 176.277 175.510 0.046 0.000 1.014 146 N CA 1.202 54.290 53.050 0.063 0.000 0.735 146 N CB -1.380 37.137 38.487 0.050 0.000 0.924 146 N HN 0.799 nan 8.380 nan 0.000 0.540 147 Y N -0.027 120.171 120.300 -0.170 0.000 2.193 147 Y HA -0.253 4.297 4.550 0.000 0.000 0.285 147 Y C 1.459 177.127 175.900 -0.385 0.000 1.166 147 Y CA 1.958 59.838 58.100 -0.366 0.000 1.181 147 Y CB -0.148 37.928 38.460 -0.639 0.000 0.976 147 Y HN 0.417 nan 8.280 nan 0.000 0.520 148 Y N -1.202 119.161 120.300 0.104 0.000 2.485 148 Y HA 0.100 4.650 4.550 0.000 0.000 0.260 148 Y C 1.566 177.473 175.900 0.011 0.000 1.173 148 Y CA -0.276 57.842 58.100 0.030 0.000 1.252 148 Y CB -0.007 38.506 38.460 0.087 0.000 1.123 148 Y HN 0.035 nan 8.280 nan 0.000 0.524 149 D N 0.265 120.736 120.400 0.118 0.000 2.097 149 D HA -0.099 4.541 4.640 0.000 0.000 0.195 149 D C 0.611 176.947 176.300 0.061 0.000 0.989 149 D CA 1.322 55.373 54.000 0.085 0.000 0.827 149 D CB -0.336 40.501 40.800 0.063 0.000 0.966 149 D HN 0.046 nan 8.370 nan 0.000 0.456 150 T N 3.867 118.443 114.554 0.037 0.000 2.769 150 T HA 0.195 4.545 4.350 0.000 0.000 0.293 150 T C -2.187 172.533 174.700 0.033 0.000 0.931 150 T CA -1.150 60.972 62.100 0.035 0.000 1.139 150 T CB 1.179 70.071 68.868 0.041 0.000 0.881 150 T HN 0.073 nan 8.240 nan 0.000 0.532 151 P HA 0.122 nan 4.420 nan 0.000 0.269 151 P C 1.078 178.394 177.300 0.027 0.000 1.215 151 P CA -0.363 62.757 63.100 0.033 0.000 0.780 151 P CB 0.936 32.652 31.700 0.027 0.000 0.898 152 L N 1.132 122.371 121.223 0.026 0.000 2.043 152 L HA -0.269 4.071 4.340 0.000 0.000 0.212 152 L C 2.352 179.232 176.870 0.017 0.000 1.075 152 L CA 1.909 56.762 54.840 0.022 0.000 0.752 152 L CB -0.848 41.224 42.059 0.022 0.000 0.891 152 L HN 0.365 nan 8.230 nan 0.000 0.432 153 E N 0.021 120.228 120.200 0.012 0.000 2.058 153 E HA -0.274 4.076 4.350 0.000 0.000 0.194 153 E C 1.980 178.583 176.600 0.006 0.000 0.997 153 E CA 1.463 57.867 56.400 0.005 0.000 0.801 153 E CB -0.214 29.488 29.700 0.002 0.000 0.746 153 E HN 0.382 nan 8.360 nan 0.000 0.450 154 E N 0.404 120.611 120.200 0.010 0.000 2.046 154 E HA -0.117 4.233 4.350 0.000 0.000 0.190 154 E C 1.843 178.454 176.600 0.018 0.000 0.982 154 E CA 0.480 56.885 56.400 0.009 0.000 0.800 154 E CB -0.308 29.401 29.700 0.016 0.000 0.756 154 E HN 0.203 nan 8.360 nan 0.000 0.449 155 L N 0.977 122.224 121.223 0.040 0.000 2.081 155 L HA -0.151 4.189 4.340 0.000 0.000 0.212 155 L C 2.117 179.028 176.870 0.067 0.000 1.080 155 L CA 1.853 56.739 54.840 0.077 0.000 0.754 155 L CB -0.395 41.698 42.059 0.058 0.000 0.893 155 L HN 0.058 nan 8.230 nan 0.000 0.433 156 R N -0.637 119.884 120.500 0.036 0.000 2.096 156 R HA -0.159 4.181 4.340 0.000 0.000 0.235 156 R C 2.206 178.507 176.300 0.002 0.000 1.127 156 R CA 1.701 57.817 56.100 0.026 0.000 0.968 156 R CB -0.258 30.050 30.300 0.014 0.000 0.861 156 R HN 0.412 nan 8.270 nan 0.000 0.440 157 K N 0.426 120.814 120.400 -0.020 0.000 2.062 157 K HA -0.118 4.202 4.320 0.000 0.000 0.205 157 K C 2.176 178.707 176.600 -0.115 0.000 1.051 157 K CA 1.180 57.434 56.287 -0.054 0.000 0.941 157 K CB 0.007 32.476 32.500 -0.052 0.000 0.719 157 K HN 0.235 nan 8.250 nan 0.000 0.440 158 Q N 0.482 120.197 119.800 -0.141 0.000 2.084 158 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 158 Q C 2.139 177.868 176.000 -0.453 0.000 0.978 158 Q CA 1.273 56.854 55.803 -0.369 0.000 0.844 158 Q CB -0.138 28.421 28.738 -0.298 0.000 0.898 158 Q HN 0.073 nan 8.270 nan 0.000 0.426 159 R N 0.442 120.880 120.500 -0.103 0.000 2.189 159 R HA -0.042 4.298 4.340 0.000 0.000 0.218 159 R C 0.922 177.223 176.300 0.002 0.000 1.074 159 R CA 1.358 57.494 56.100 0.061 0.000 0.991 159 R CB -0.505 29.901 30.300 0.177 0.000 0.883 159 R HN 0.345 nan 8.270 nan 0.000 0.457 160 G N -0.402 108.369 108.800 -0.048 0.000 2.160 160 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 160 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 160 G C -0.087 174.814 174.900 0.001 0.000 1.022 160 G CA 0.314 45.390 45.100 -0.040 0.000 0.741 160 G HN 0.356 nan 8.290 nan 0.000 0.508 161 V N 0.085 120.010 119.914 0.017 0.000 2.834 161 V HA 0.593 4.714 4.120 0.000 0.000 0.301 161 V C 1.177 177.278 176.094 0.011 0.000 1.066 161 V CA -0.321 61.995 62.300 0.026 0.000 1.052 161 V CB 1.298 33.143 31.823 0.037 0.000 1.021 161 V HN 0.492 nan 8.190 nan 0.000 0.480 162 R N 4.933 125.440 120.500 0.011 0.000 2.204 162 R HA 0.426 4.766 4.340 0.000 0.000 0.341 162 R C -1.171 175.135 176.300 0.010 0.000 1.035 162 R CA -0.565 55.539 56.100 0.006 0.000 0.887 162 R CB 0.804 31.107 30.300 0.005 0.000 1.114 162 R HN 0.599 nan 8.270 nan 0.000 0.473 163 V N 6.562 126.481 119.914 0.009 0.000 2.450 163 V HA -0.041 4.079 4.120 0.000 0.000 0.281 163 V C 1.356 177.463 176.094 0.022 0.000 1.019 163 V CA 0.152 62.459 62.300 0.012 0.000 1.062 163 V CB 0.977 32.801 31.823 0.002 0.000 0.979 163 V HN 0.803 nan 8.190 nan 0.000 0.477 164 V N 2.452 122.390 119.914 0.039 0.000 3.263 164 V HA 0.368 4.488 4.120 0.000 0.000 0.248 164 V C 0.421 176.595 176.094 0.133 0.000 1.145 164 V CA 1.010 63.347 62.300 0.061 0.000 1.107 164 V CB -0.154 31.697 31.823 0.046 0.000 0.797 164 V HN 0.956 nan 8.190 nan 0.000 0.467 165 H N -0.808 118.259 119.070 -0.005 0.000 3.121 165 H HA 0.715 5.271 4.556 0.000 0.000 0.337 165 H C -1.754 173.572 175.328 -0.003 0.000 1.198 165 H CA -0.632 55.413 56.048 -0.005 0.000 1.274 165 H CB 1.422 31.180 29.762 -0.007 0.000 1.954 165 H HN 0.272 nan 8.280 nan 0.000 0.531 166 L N 4.599 125.380 121.223 -0.736 0.000 2.493 166 L HA 0.441 4.781 4.340 0.000 0.000 0.265 166 L C -1.322 175.203 176.870 -0.575 0.000 0.954 166 L CA -0.648 53.895 54.840 -0.494 0.000 0.844 166 L CB 2.243 44.172 42.059 -0.218 0.000 1.302 166 L HN 0.738 nan 8.230 nan 0.000 0.405 167 Q N 1.694 121.286 119.800 -0.346 0.000 2.289 167 Q HA 0.706 5.046 4.340 0.000 0.000 0.270 167 Q C -1.320 174.621 176.000 -0.098 0.000 1.038 167 Q CA -0.705 54.989 55.803 -0.182 0.000 0.812 167 Q CB 2.586 31.285 28.738 -0.066 0.000 1.300 167 Q HN 0.408 nan 8.270 nan 0.000 0.427 168 S N 2.515 118.163 115.700 -0.086 0.000 2.750 168 S HA 0.397 4.867 4.470 0.000 0.000 0.276 168 S C -1.897 172.635 174.600 -0.112 0.000 1.165 168 S CA -0.884 57.270 58.200 -0.077 0.000 1.047 168 S CB 1.176 64.349 63.200 -0.044 0.000 1.056 168 S HN 0.745 nan 8.310 nan 0.000 0.481 169 P HA 0.117 nan 4.420 nan 0.000 0.229 169 P C -0.112 176.972 177.300 -0.360 0.000 1.160 169 P CA 0.650 63.556 63.100 -0.323 0.000 0.777 169 P CB 0.093 31.514 31.700 -0.465 0.000 0.814 170 H N 0.000 119.068 119.070 -0.003 0.000 2.539 170 H HA 0.000 4.556 4.556 0.000 0.000 0.296 170 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 170 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496