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 1fz7_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 VVHLQS 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 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 4 L N 3.113 124.323 121.223 -0.021 0.000 2.342 4 L HA 0.834 5.174 4.340 -0.000 0.000 0.276 4 L C -0.618 176.225 176.870 -0.044 0.000 0.997 4 L CA 0.185 55.007 54.840 -0.029 0.000 0.838 4 L CB 1.457 43.505 42.059 -0.020 0.000 1.224 4 L HN 0.615 nan 8.230 nan 0.000 0.416 5 G N 3.945 112.705 108.800 -0.067 0.000 2.725 5 G HA2 0.448 4.408 3.960 -0.000 0.000 0.288 5 G HA3 0.448 4.408 3.960 -0.000 0.000 0.288 5 G C 0.350 175.165 174.900 -0.142 0.000 1.399 5 G CA -0.558 44.490 45.100 -0.088 0.000 0.859 5 G HN 0.575 nan 8.290 nan 0.000 0.479 6 I N -0.356 120.096 120.570 -0.196 0.000 2.193 6 I HA -0.055 4.115 4.170 -0.000 0.000 0.240 6 I C 2.029 177.876 176.117 -0.450 0.000 1.084 6 I CA 0.809 61.904 61.300 -0.342 0.000 1.365 6 I CB -0.031 37.687 38.000 -0.470 0.000 1.064 6 I HN 0.436 nan 8.210 nan 0.000 0.410 7 H N -1.209 117.759 119.070 -0.170 0.000 2.547 7 H HA 0.272 4.828 4.556 -0.000 0.000 0.272 7 H C 0.519 175.634 175.328 -0.355 0.000 0.971 7 H CA 0.351 56.245 56.048 -0.257 0.000 1.245 7 H CB 0.676 30.341 29.762 -0.162 0.000 1.440 7 H HN 0.111 nan 8.280 nan 0.000 0.540 8 S N 1.012 116.616 115.700 -0.160 0.000 2.677 8 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 8 S C -1.047 173.470 174.600 -0.138 0.000 1.159 8 S CA -0.794 57.297 58.200 -0.180 0.000 1.001 8 S CB 0.753 63.898 63.200 -0.092 0.000 1.032 8 S HN 0.644 nan 8.310 nan 0.000 0.487 9 N N 2.226 120.841 118.700 -0.142 0.000 3.020 9 N HA 0.415 5.155 4.740 -0.000 0.000 0.248 9 N C -0.372 175.116 175.510 -0.037 0.000 1.480 9 N CA -0.758 52.245 53.050 -0.078 0.000 0.874 9 N CB 0.063 38.503 38.487 -0.078 0.000 1.433 9 N HN 0.202 nan 8.380 nan 0.000 0.530 10 D N -0.410 119.987 120.400 -0.005 0.000 2.144 10 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 10 D C 1.081 177.419 176.300 0.063 0.000 0.984 10 D CA 1.751 55.765 54.000 0.023 0.000 0.834 10 D CB -0.433 40.379 40.800 0.021 0.000 0.955 10 D HN 0.655 nan 8.370 nan 0.000 0.465 11 T N 1.107 115.709 114.554 0.080 0.000 2.652 11 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 11 T C 2.035 176.896 174.700 0.267 0.000 1.039 11 T CA 1.025 63.232 62.100 0.178 0.000 1.153 11 T CB -0.080 68.882 68.868 0.156 0.000 0.863 11 T HN 0.154 nan 8.240 nan 0.000 0.428 12 R N 0.872 121.457 120.500 0.140 0.000 2.091 12 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 12 R C 2.257 178.709 176.300 0.253 0.000 1.136 12 R CA 1.565 57.768 56.100 0.171 0.000 0.959 12 R CB -0.355 29.767 30.300 -0.296 0.000 0.856 12 R HN 0.388 nan 8.270 nan 0.000 0.437 13 D N 0.558 121.036 120.400 0.129 0.000 2.097 13 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 13 D C 1.836 178.215 176.300 0.131 0.000 0.989 13 D CA 1.549 55.623 54.000 0.122 0.000 0.827 13 D CB -0.310 40.525 40.800 0.059 0.000 0.966 13 D HN 0.233 nan 8.370 nan 0.000 0.456 14 A N -0.035 122.853 122.820 0.114 0.000 1.940 14 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 14 A C 2.077 179.654 177.584 -0.012 0.000 1.176 14 A CA 1.150 53.201 52.037 0.024 0.000 0.631 14 A CB -1.105 17.885 19.000 -0.016 0.000 0.814 14 A HN 0.294 nan 8.150 nan 0.000 0.446 15 W N -0.699 120.654 121.300 0.088 0.000 2.518 15 W HA 0.001 4.661 4.660 -0.000 0.000 0.273 15 W C 2.204 178.756 176.519 0.055 0.000 1.247 15 W CA 1.017 58.408 57.345 0.077 0.000 1.288 15 W CB -0.268 29.250 29.460 0.095 0.000 1.107 15 W HN 0.111 nan 8.180 nan 0.000 0.586 16 V N 1.051 121.145 119.914 0.300 0.000 2.407 16 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 16 V C 2.034 178.186 176.094 0.097 0.000 1.055 16 V CA 1.928 64.343 62.300 0.191 0.000 1.049 16 V CB -0.739 31.210 31.823 0.210 0.000 0.662 16 V HN 0.210 nan 8.190 nan 0.000 0.455 17 N N 0.204 118.942 118.700 0.064 0.000 2.106 17 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 17 N C 1.867 177.365 175.510 -0.020 0.000 1.029 17 N CA 1.373 54.430 53.050 0.011 0.000 0.848 17 N CB -0.338 38.143 38.487 -0.010 0.000 1.007 17 N HN 0.477 nan 8.380 nan 0.000 0.423 18 K N 0.981 121.344 120.400 -0.062 0.000 2.063 18 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 18 K C 1.997 178.584 176.600 -0.020 0.000 1.048 18 K CA 0.951 57.173 56.287 -0.109 0.000 0.928 18 K CB -0.107 32.205 32.500 -0.312 0.000 0.713 18 K HN 0.091 nan 8.250 nan 0.000 0.442 19 I N 0.654 121.249 120.570 0.042 0.000 2.394 19 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 19 I C 2.252 178.372 176.117 0.006 0.000 1.136 19 I CA 0.923 62.247 61.300 0.040 0.000 1.425 19 I CB -0.244 37.780 38.000 0.041 0.000 1.079 19 I HN 0.198 nan 8.210 nan 0.000 0.425 20 A N -0.117 122.706 122.820 0.005 0.000 2.125 20 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 20 A C 2.006 179.586 177.584 -0.008 0.000 1.156 20 A CA 1.197 53.232 52.037 -0.003 0.000 0.671 20 A CB -0.212 18.789 19.000 0.002 0.000 0.794 20 A HN 0.363 nan 8.150 nan 0.000 0.459 21 Q N -0.716 119.078 119.800 -0.010 0.000 2.319 21 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 21 Q C -0.178 175.818 176.000 -0.007 0.000 0.896 21 Q CA 0.234 56.031 55.803 -0.011 0.000 0.942 21 Q CB 0.054 28.780 28.738 -0.018 0.000 1.083 21 Q HN 0.619 nan 8.270 nan 0.000 0.510 22 L N 2.273 123.493 121.223 -0.005 0.000 2.328 22 L HA 0.216 4.556 4.340 -0.000 0.000 0.280 22 L C 0.627 177.491 176.870 -0.010 0.000 1.111 22 L CA -0.228 54.611 54.840 -0.002 0.000 0.909 22 L CB 0.184 42.245 42.059 0.002 0.000 1.277 22 L HN -0.041 nan 8.230 nan 0.000 0.433 23 N N 0.989 119.685 118.700 -0.007 0.000 2.280 23 N HA 0.038 4.778 4.740 -0.000 0.000 0.192 23 N C 0.429 175.934 175.510 -0.008 0.000 1.109 23 N CA 0.122 53.166 53.050 -0.010 0.000 0.855 23 N CB 0.786 39.269 38.487 -0.006 0.000 0.974 23 N HN 0.566 nan 8.380 nan 0.000 0.482 24 T N -2.486 112.065 114.554 -0.005 0.000 2.893 24 T HA 0.335 4.685 4.350 -0.000 0.000 0.291 24 T C 0.994 175.685 174.700 -0.014 0.000 1.028 24 T CA -0.809 61.290 62.100 -0.002 0.000 0.995 24 T CB 2.175 71.052 68.868 0.015 0.000 1.051 24 T HN -0.167 nan 8.240 nan 0.000 0.470 25 L N 1.556 122.763 121.223 -0.027 0.000 1.990 25 L HA -0.013 4.327 4.340 -0.000 0.000 0.213 25 L C 2.565 179.408 176.870 -0.046 0.000 1.072 25 L CA 2.343 57.142 54.840 -0.068 0.000 0.755 25 L CB -0.883 41.117 42.059 -0.098 0.000 0.889 25 L HN 1.006 nan 8.230 nan 0.000 0.432 26 E N -0.653 119.556 120.200 0.016 0.000 2.085 26 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 26 E C 2.293 178.942 176.600 0.081 0.000 0.994 26 E CA 1.602 58.044 56.400 0.071 0.000 0.801 26 E CB -0.166 29.596 29.700 0.104 0.000 0.743 26 E HN 0.532 nan 8.360 nan 0.000 0.453 27 K N -0.110 120.321 120.400 0.052 0.000 2.001 27 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 27 K C 2.116 178.746 176.600 0.050 0.000 1.048 27 K CA 1.126 57.446 56.287 0.055 0.000 0.932 27 K CB -0.202 32.319 32.500 0.036 0.000 0.715 27 K HN 0.167 nan 8.250 nan 0.000 0.437 28 A N 1.152 123.980 122.820 0.013 0.000 1.877 28 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 28 A C 2.327 179.900 177.584 -0.018 0.000 1.186 28 A CA 2.058 54.090 52.037 -0.007 0.000 0.620 28 A CB -0.837 18.136 19.000 -0.046 0.000 0.822 28 A HN 0.485 nan 8.150 nan 0.000 0.443 29 A N -0.408 122.371 122.820 -0.069 0.000 1.902 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 29 A C 1.984 179.631 177.584 0.104 0.000 1.181 29 A CA 2.228 54.169 52.037 -0.162 0.000 0.623 29 A CB -0.486 18.212 19.000 -0.503 0.000 0.818 29 A HN 0.551 nan 8.150 nan 0.000 0.443 30 E N -0.246 120.101 120.200 0.245 0.000 2.072 30 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 30 E C 1.967 178.681 176.600 0.189 0.000 0.985 30 E CA 1.676 58.253 56.400 0.294 0.000 0.801 30 E CB -0.398 29.426 29.700 0.206 0.000 0.750 30 E HN 0.601 nan 8.360 nan 0.000 0.452 31 M N -0.488 119.202 119.600 0.151 0.000 2.159 31 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 31 M C 1.885 178.306 176.300 0.202 0.000 1.063 31 M CA 1.220 56.625 55.300 0.176 0.000 1.110 31 M CB -0.075 32.620 32.600 0.159 0.000 1.374 31 M HN 0.334 nan 8.290 nan 0.000 0.411 32 L N 0.787 122.087 121.223 0.128 0.000 2.027 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 32 L C 2.319 179.283 176.870 0.156 0.000 1.074 32 L CA 2.034 56.933 54.840 0.098 0.000 0.745 32 L CB -0.893 41.159 42.059 -0.012 0.000 0.898 32 L HN 0.347 nan 8.230 nan 0.000 0.433 33 K N -1.050 119.446 120.400 0.160 0.000 2.057 33 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 33 K C 2.238 178.897 176.600 0.098 0.000 1.049 33 K CA 1.679 58.045 56.287 0.131 0.000 0.931 33 K CB -0.146 32.465 32.500 0.185 0.000 0.714 33 K HN 0.368 nan 8.250 nan 0.000 0.440 34 Q N 0.310 120.184 119.800 0.123 0.000 2.084 34 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 34 Q C 1.790 177.844 176.000 0.091 0.000 0.978 34 Q CA 1.842 57.699 55.803 0.090 0.000 0.844 34 Q CB -0.517 28.295 28.738 0.123 0.000 0.898 34 Q HN 0.400 nan 8.270 nan 0.000 0.426 35 F N 0.474 120.455 119.950 0.052 0.000 2.126 35 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 35 F C 2.027 177.822 175.800 -0.009 0.000 1.096 35 F CA 1.750 59.791 58.000 0.069 0.000 1.255 35 F CB -0.044 38.994 39.000 0.063 0.000 0.997 35 F HN 0.037 nan 8.300 nan 0.000 0.479 36 R N -0.848 119.735 120.500 0.137 0.000 2.092 36 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 36 R C 2.120 178.354 176.300 -0.110 0.000 1.119 36 R CA 1.562 57.679 56.100 0.027 0.000 0.970 36 R CB -0.277 30.066 30.300 0.072 0.000 0.864 36 R HN 0.276 nan 8.270 nan 0.000 0.440 37 M N 0.493 120.031 119.600 -0.104 0.000 2.175 37 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 37 M C 1.176 177.327 176.300 -0.248 0.000 1.063 37 M CA 1.535 56.760 55.300 -0.125 0.000 1.119 37 M CB -0.575 31.975 32.600 -0.084 0.000 1.377 37 M HN 0.010 nan 8.290 nan 0.000 0.415 38 D N -0.909 119.240 120.400 -0.418 0.000 2.194 38 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 38 D C 1.574 177.278 176.300 -0.993 0.000 0.964 38 D CA 1.090 54.660 54.000 -0.717 0.000 0.846 38 D CB 0.054 40.271 40.800 -0.972 0.000 0.962 38 D HN 0.455 nan 8.370 nan 0.000 0.490 39 H N -1.180 117.532 119.070 -0.596 0.000 3.058 39 H HA 0.182 4.738 4.556 -0.000 0.000 0.266 39 H C 0.482 175.249 175.328 -0.936 0.000 1.135 39 H CA 0.184 55.760 56.048 -0.787 0.000 1.174 39 H CB 0.737 29.863 29.762 -1.060 0.000 1.581 39 H HN 0.070 nan 8.280 nan 0.000 0.553 40 T N -0.356 113.875 114.554 -0.539 0.000 2.932 40 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 40 T C 0.152 174.671 174.700 -0.301 0.000 1.039 40 T CA 0.055 61.880 62.100 -0.459 0.000 1.024 40 T CB 2.985 71.789 68.868 -0.106 0.000 1.090 40 T HN 0.429 nan 8.240 nan 0.000 0.496 41 T N -0.508 113.908 114.554 -0.230 0.000 0.541 41 T HA -0.077 4.273 4.350 -0.000 0.000 0.774 41 T C -2.117 172.450 174.700 -0.222 0.000 0.992 41 T CA 0.012 61.995 62.100 -0.195 0.000 4.077 41 T CB -2.012 66.746 68.868 -0.183 0.000 2.303 41 T HN 0.609 nan 8.240 nan 0.000 0.398 42 P HA 0.143 nan 4.420 nan 0.000 0.234 42 P C 0.944 178.297 177.300 0.088 0.000 1.167 42 P CA 0.707 63.762 63.100 -0.074 0.000 0.763 42 P CB -0.253 31.371 31.700 -0.127 0.000 0.835 43 F N 0.697 120.647 119.950 -0.000 0.000 2.660 43 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 43 F C 1.564 177.318 175.800 -0.077 0.000 1.103 43 F CA -1.365 56.631 58.000 -0.007 0.000 1.340 43 F CB -0.831 38.172 39.000 0.004 0.000 1.048 43 F HN -0.100 nan 8.300 nan 0.000 0.551 44 R N 0.316 120.799 120.500 -0.029 0.000 2.698 44 R HA -0.032 4.308 4.340 -0.000 0.000 0.266 44 R C 0.539 176.761 176.300 -0.130 0.000 1.026 44 R CA 0.257 56.238 56.100 -0.198 0.000 1.102 44 R CB -0.009 30.009 30.300 -0.471 0.000 0.978 44 R HN 0.273 nan 8.270 nan 0.000 0.436 45 N N -0.272 118.326 118.700 -0.171 0.000 2.289 45 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 45 N C 0.036 175.504 175.510 -0.071 0.000 1.016 45 N CA 1.436 54.420 53.050 -0.110 0.000 0.872 45 N CB 0.087 38.486 38.487 -0.147 0.000 0.973 45 N HN 0.778 nan 8.380 nan 0.000 0.433 46 S N -1.667 113.960 115.700 -0.121 0.000 2.567 46 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 46 S C -1.168 173.400 174.600 -0.053 0.000 1.152 46 S CA -0.862 57.341 58.200 0.004 0.000 0.835 46 S CB 0.369 63.589 63.200 0.033 0.000 1.115 46 S HN 0.085 nan 8.310 nan 0.000 0.459 47 Y N 1.506 121.805 120.300 -0.002 0.000 2.524 47 Y HA 0.253 4.803 4.550 -0.000 0.000 0.266 47 Y C 2.082 177.999 175.900 0.029 0.000 1.180 47 Y CA 0.112 58.210 58.100 -0.002 0.000 1.244 47 Y CB 0.141 38.601 38.460 -0.001 0.000 1.125 47 Y HN 0.894 nan 8.280 nan 0.000 0.524 48 E N 0.082 120.371 120.200 0.148 0.000 2.160 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 48 E C 0.842 177.492 176.600 0.084 0.000 0.991 48 E CA 1.396 57.868 56.400 0.120 0.000 0.810 48 E CB -0.368 29.407 29.700 0.125 0.000 0.742 48 E HN 0.454 nan 8.360 nan 0.000 0.466 49 L N 1.256 122.492 121.223 0.023 0.000 2.928 49 L HA 0.162 4.502 4.340 -0.000 0.000 0.246 49 L C 1.148 178.081 176.870 0.106 0.000 1.239 49 L CA -0.292 54.537 54.840 -0.018 0.000 1.035 49 L CB 0.104 41.992 42.059 -0.285 0.000 1.360 49 L HN 0.013 nan 8.230 nan 0.000 0.529 50 D N 1.351 121.836 120.400 0.142 0.000 2.149 50 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 50 D C 1.699 178.158 176.300 0.265 0.000 1.001 50 D CA 1.586 55.741 54.000 0.259 0.000 0.849 50 D CB 0.298 41.256 40.800 0.263 0.000 0.939 50 D HN 0.192 nan 8.370 nan 0.000 0.449 51 N N -0.134 118.650 118.700 0.139 0.000 2.494 51 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 51 N C 0.288 175.811 175.510 0.021 0.000 1.076 51 N CA 0.700 53.787 53.050 0.062 0.000 0.908 51 N CB 0.309 38.809 38.487 0.021 0.000 0.967 51 N HN 0.416 nan 8.380 nan 0.000 0.449 52 D N -1.314 119.121 120.400 0.058 0.000 2.514 52 D HA -0.010 4.630 4.640 -0.000 0.000 0.225 52 D C 1.450 177.800 176.300 0.084 0.000 1.159 52 D CA -0.142 53.883 54.000 0.041 0.000 0.823 52 D CB 0.176 40.996 40.800 0.035 0.000 1.097 52 D HN 0.317 nan 8.370 nan 0.000 0.519 53 Y N 1.587 121.903 120.300 0.026 0.000 2.165 53 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 53 Y C 2.059 178.049 175.900 0.150 0.000 1.155 53 Y CA 1.011 59.166 58.100 0.092 0.000 1.164 53 Y CB -0.853 37.586 38.460 -0.034 0.000 0.978 53 Y HN -0.162 nan 8.280 nan 0.000 0.513 54 L N -1.066 119.658 121.223 -0.833 0.000 2.012 54 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 54 L C 2.522 179.304 176.870 -0.146 0.000 1.073 54 L CA 2.154 56.663 54.840 -0.551 0.000 0.748 54 L CB -0.788 40.958 42.059 -0.523 0.000 0.891 54 L HN 0.520 nan 8.230 nan 0.000 0.431 55 W N 0.666 121.833 121.300 -0.222 0.000 2.381 55 W HA -0.134 4.526 4.660 -0.000 0.000 0.301 55 W C 2.311 178.735 176.519 -0.159 0.000 1.205 55 W CA 1.242 58.502 57.345 -0.142 0.000 1.285 55 W CB -0.003 29.403 29.460 -0.090 0.000 1.133 55 W HN -0.034 nan 8.180 nan 0.000 0.521 56 I N 0.423 121.038 120.570 0.074 0.000 2.252 56 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 56 I C 2.483 178.269 176.117 -0.552 0.000 1.102 56 I CA 1.943 63.102 61.300 -0.235 0.000 1.385 56 I CB -0.763 37.024 38.000 -0.354 0.000 1.064 56 I HN 0.099 nan 8.210 nan 0.000 0.414 57 E N 1.529 121.476 120.200 -0.422 0.000 2.085 57 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 57 E C 2.255 178.658 176.600 -0.328 0.000 0.994 57 E CA 1.525 57.697 56.400 -0.381 0.000 0.801 57 E CB -0.036 29.685 29.700 0.036 0.000 0.743 57 E HN 0.486 nan 8.360 nan 0.000 0.453 58 A N 1.193 123.821 122.820 -0.319 0.000 1.933 58 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 58 A C 2.071 179.424 177.584 -0.385 0.000 1.175 58 A CA 1.342 53.185 52.037 -0.323 0.000 0.628 58 A CB -0.298 18.501 19.000 -0.335 0.000 0.814 58 A HN 0.073 nan 8.150 nan 0.000 0.444 59 K N -0.808 119.279 120.400 -0.522 0.000 2.097 59 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 59 K C 1.817 178.235 176.600 -0.303 0.000 1.050 59 K CA 0.752 56.760 56.287 -0.464 0.000 0.938 59 K CB -0.603 31.545 32.500 -0.587 0.000 0.718 59 K HN 0.417 nan 8.250 nan 0.000 0.442 60 L N 2.072 123.102 121.223 -0.321 0.000 2.056 60 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 60 L C 1.927 178.678 176.870 -0.198 0.000 1.078 60 L CA 1.716 56.409 54.840 -0.245 0.000 0.749 60 L CB -0.545 41.307 42.059 -0.345 0.000 0.901 60 L HN 0.176 nan 8.230 nan 0.000 0.433 61 E N -0.616 119.456 120.200 -0.214 0.000 2.085 61 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 61 E C 2.005 178.509 176.600 -0.160 0.000 0.994 61 E CA 1.578 57.870 56.400 -0.179 0.000 0.801 61 E CB -0.128 29.466 29.700 -0.177 0.000 0.743 61 E HN 0.573 nan 8.360 nan 0.000 0.453 62 E N 0.581 120.679 120.200 -0.170 0.000 2.097 62 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 62 E C 2.027 178.556 176.600 -0.117 0.000 1.000 62 E CA 1.249 57.564 56.400 -0.141 0.000 0.804 62 E CB -0.001 29.602 29.700 -0.161 0.000 0.740 62 E HN -0.062 nan 8.360 nan 0.000 0.454 63 K N 0.624 120.952 120.400 -0.121 0.000 2.057 63 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 63 K C 1.904 178.443 176.600 -0.102 0.000 1.050 63 K CA 0.883 57.111 56.287 -0.097 0.000 0.935 63 K CB -0.384 32.066 32.500 -0.084 0.000 0.715 63 K HN -0.036 nan 8.250 nan 0.000 0.439 64 V N 1.039 120.880 119.914 -0.123 0.000 2.343 64 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 64 V C 2.330 178.334 176.094 -0.151 0.000 1.051 64 V CA 1.936 64.146 62.300 -0.150 0.000 1.036 64 V CB -0.933 30.782 31.823 -0.179 0.000 0.654 64 V HN 0.456 nan 8.190 nan 0.000 0.451 65 A N -0.106 122.642 122.820 -0.120 0.000 1.858 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 65 A C 2.406 179.968 177.584 -0.037 0.000 1.190 65 A CA 2.168 54.166 52.037 -0.065 0.000 0.617 65 A CB -0.834 18.138 19.000 -0.046 0.000 0.827 65 A HN 0.314 nan 8.150 nan 0.000 0.443 66 V N 0.122 120.000 119.914 -0.060 0.000 2.392 66 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 66 V C 2.571 178.624 176.094 -0.068 0.000 1.059 66 V CA 2.061 64.325 62.300 -0.060 0.000 1.051 66 V CB -0.738 31.048 31.823 -0.062 0.000 0.658 66 V HN 0.551 nan 8.190 nan 0.000 0.455 67 L N -0.523 120.649 121.223 -0.084 0.000 2.072 67 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 67 L C 2.547 179.339 176.870 -0.131 0.000 1.079 67 L CA 1.678 56.463 54.840 -0.092 0.000 0.752 67 L CB -0.567 41.435 42.059 -0.095 0.000 0.906 67 L HN 0.271 nan 8.230 nan 0.000 0.436 68 K N 0.507 120.792 120.400 -0.191 0.000 2.057 68 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 68 K C 2.135 178.660 176.600 -0.124 0.000 1.049 68 K CA 1.278 57.350 56.287 -0.359 0.000 0.931 68 K CB -0.073 32.163 32.500 -0.440 0.000 0.714 68 K HN 0.256 nan 8.250 nan 0.000 0.440 69 A N 1.138 123.967 122.820 0.014 0.000 1.972 69 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 69 A C 1.990 179.525 177.584 -0.081 0.000 1.169 69 A CA 1.249 53.223 52.037 -0.105 0.000 0.635 69 A CB -0.317 18.539 19.000 -0.241 0.000 0.810 69 A HN 0.298 nan 8.150 nan 0.000 0.446 70 R N -1.106 119.364 120.500 -0.050 0.000 2.127 70 R HA 0.133 4.473 4.340 -0.000 0.000 0.217 70 R C 2.336 178.656 176.300 0.033 0.000 1.074 70 R CA 0.887 56.974 56.100 -0.022 0.000 0.991 70 R CB -0.188 30.095 30.300 -0.028 0.000 0.895 70 R HN 0.492 nan 8.270 nan 0.000 0.450 71 A N 0.693 123.545 122.820 0.053 0.000 1.935 71 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 71 A C 0.359 178.170 177.584 0.379 0.000 1.178 71 A CA 0.530 52.664 52.037 0.162 0.000 0.640 71 A CB 0.044 19.124 19.000 0.133 0.000 0.825 71 A HN 0.016 nan 8.150 nan 0.000 0.447 72 F N 1.272 121.267 119.950 0.075 0.000 2.375 72 F HA 0.337 4.864 4.527 -0.000 0.000 0.333 72 F C 0.733 176.580 175.800 0.079 0.000 1.104 72 F CA -2.079 55.980 58.000 0.099 0.000 1.149 72 F CB 0.374 39.482 39.000 0.180 0.000 1.190 72 F HN 0.362 nan 8.300 nan 0.000 0.533 73 N N 0.597 119.417 118.700 0.199 0.000 2.347 73 N HA 0.075 4.815 4.740 -0.000 0.000 0.253 73 N C 0.548 176.154 175.510 0.160 0.000 1.274 73 N CA -0.374 52.748 53.050 0.120 0.000 0.941 73 N CB 0.249 38.771 38.487 0.057 0.000 1.200 73 N HN 0.585 nan 8.380 nan 0.000 0.514 74 E N -0.772 119.493 120.200 0.108 0.000 2.085 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 74 E C 1.552 178.251 176.600 0.164 0.000 0.994 74 E CA 1.340 57.814 56.400 0.123 0.000 0.801 74 E CB -0.187 29.554 29.700 0.069 0.000 0.743 74 E HN 0.388 nan 8.360 nan 0.000 0.453 75 V N 1.930 121.928 119.914 0.139 0.000 2.295 75 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 75 V C 1.695 177.894 176.094 0.175 0.000 1.049 75 V CA 2.019 64.427 62.300 0.181 0.000 1.024 75 V CB -0.404 31.512 31.823 0.154 0.000 0.648 75 V HN 0.191 nan 8.190 nan 0.000 0.447 76 D N -0.736 119.725 120.400 0.101 0.000 2.178 76 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 76 D C 1.842 178.279 176.300 0.228 0.000 0.974 76 D CA 1.056 55.061 54.000 0.007 0.000 0.841 76 D CB -0.298 40.270 40.800 -0.386 0.000 0.953 76 D HN 0.467 nan 8.370 nan 0.000 0.478 77 F N 1.547 121.635 119.950 0.230 0.000 2.216 77 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 77 F C 2.200 178.051 175.800 0.085 0.000 1.085 77 F CA 1.257 59.404 58.000 0.246 0.000 1.326 77 F CB 0.236 39.321 39.000 0.141 0.000 1.027 77 F HN -0.181 nan 8.300 nan 0.000 0.497 78 R N -1.414 119.112 120.500 0.042 0.000 2.100 78 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 78 R C 1.260 177.361 176.300 -0.331 0.000 1.091 78 R CA 1.177 57.135 56.100 -0.238 0.000 0.986 78 R CB -0.298 29.715 30.300 -0.480 0.000 0.888 78 R HN 0.403 nan 8.270 nan 0.000 0.444 79 H N -0.617 118.531 119.070 0.130 0.000 2.893 79 H HA 0.328 4.884 4.556 -0.000 0.000 0.270 79 H C -0.029 175.236 175.328 -0.105 0.000 1.095 79 H CA 0.016 56.085 56.048 0.034 0.000 1.186 79 H CB 0.986 30.778 29.762 0.050 0.000 1.562 79 H HN -0.035 nan 8.280 nan 0.000 0.536 80 K N 1.435 121.863 120.400 0.046 0.000 2.281 80 K HA 0.304 4.624 4.320 -0.000 0.000 0.242 80 K C 0.241 176.913 176.600 0.121 0.000 0.971 80 K CA -0.563 55.747 56.287 0.038 0.000 0.834 80 K CB 2.238 34.717 32.500 -0.035 0.000 1.181 80 K HN 0.027 nan 8.250 nan 0.000 0.435 81 T N -1.903 112.732 114.554 0.135 0.000 2.849 81 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 81 T C 1.292 176.098 174.700 0.177 0.000 1.004 81 T CA -0.348 61.840 62.100 0.146 0.000 1.021 81 T CB 1.372 70.397 68.868 0.261 0.000 1.013 81 T HN 0.582 nan 8.240 nan 0.000 0.527 82 A N 0.285 123.050 122.820 -0.092 0.000 2.076 82 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 82 A C 1.567 179.035 177.584 -0.193 0.000 1.160 82 A CA 0.992 52.852 52.037 -0.296 0.000 0.653 82 A CB -1.126 17.516 19.000 -0.597 0.000 0.801 82 A HN 0.832 nan 8.150 nan 0.000 0.455 83 F N -0.957 119.081 119.950 0.146 0.000 2.732 83 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 83 F C 1.797 177.685 175.800 0.146 0.000 1.110 83 F CA 0.551 58.627 58.000 0.127 0.000 1.355 83 F CB 0.198 39.247 39.000 0.082 0.000 1.081 83 F HN 0.352 nan 8.300 nan 0.000 0.565 84 G N 0.585 109.570 108.800 0.309 0.000 2.159 84 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 84 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 84 G C 0.005 174.973 174.900 0.113 0.000 0.977 84 G CA -0.214 44.983 45.100 0.162 0.000 0.652 84 G HN 0.413 nan 8.290 nan 0.000 0.531 85 E N 0.284 120.586 120.200 0.169 0.000 2.349 85 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 85 E C -0.213 176.412 176.600 0.041 0.000 1.064 85 E CA -0.498 55.971 56.400 0.116 0.000 0.886 85 E CB 0.826 30.634 29.700 0.181 0.000 1.036 85 E HN 0.252 nan 8.360 nan 0.000 0.413 86 D N 0.782 121.178 120.400 -0.007 0.000 2.339 86 D HA 0.129 4.769 4.640 -0.000 0.000 0.256 86 D C 0.527 176.745 176.300 -0.137 0.000 1.214 86 D CA 0.098 54.057 54.000 -0.067 0.000 0.877 86 D CB 1.029 41.792 40.800 -0.062 0.000 1.111 86 D HN 0.478 nan 8.370 nan 0.000 0.478 87 A N 4.982 127.646 122.820 -0.259 0.000 1.908 87 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 87 A C 2.014 179.319 177.584 -0.465 0.000 1.181 87 A CA 1.457 53.238 52.037 -0.427 0.000 0.627 87 A CB -0.467 18.088 19.000 -0.742 0.000 0.818 87 A HN 0.687 nan 8.150 nan 0.000 0.445 88 K N -0.156 119.940 120.400 -0.507 0.000 2.057 88 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 88 K C 2.230 178.789 176.600 -0.068 0.000 1.049 88 K CA 1.628 57.826 56.287 -0.149 0.000 0.931 88 K CB -0.181 32.321 32.500 0.003 0.000 0.714 88 K HN 0.463 nan 8.250 nan 0.000 0.440 89 S N 0.468 116.116 115.700 -0.088 0.000 2.356 89 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 89 S C 1.982 176.545 174.600 -0.061 0.000 1.032 89 S CA 1.418 59.585 58.200 -0.055 0.000 1.005 89 S CB -0.248 62.926 63.200 -0.043 0.000 0.867 89 S HN 0.125 nan 8.310 nan 0.000 0.449 90 V N 2.016 121.873 119.914 -0.095 0.000 2.343 90 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 90 V C 2.262 178.293 176.094 -0.104 0.000 1.051 90 V CA 1.608 63.827 62.300 -0.135 0.000 1.036 90 V CB -0.736 30.901 31.823 -0.310 0.000 0.654 90 V HN 0.357 nan 8.190 nan 0.000 0.451 91 L N 0.625 121.810 121.223 -0.063 0.000 1.994 91 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 91 L C 2.121 178.935 176.870 -0.093 0.000 1.071 91 L CA 2.174 56.986 54.840 -0.047 0.000 0.745 91 L CB -1.025 41.080 42.059 0.078 0.000 0.892 91 L HN 0.290 nan 8.230 nan 0.000 0.431 92 D N -0.215 120.156 120.400 -0.048 0.000 2.144 92 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 92 D C 2.129 178.392 176.300 -0.062 0.000 0.984 92 D CA 1.431 55.401 54.000 -0.050 0.000 0.834 92 D CB -0.639 40.146 40.800 -0.024 0.000 0.955 92 D HN 0.544 nan 8.370 nan 0.000 0.465 93 G N 0.020 108.787 108.800 -0.055 0.000 2.418 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 93 G C 1.700 176.567 174.900 -0.055 0.000 1.158 93 G CA 1.414 46.489 45.100 -0.041 0.000 0.771 93 G HN 0.244 nan 8.290 nan 0.000 0.545 94 T N 0.781 115.279 114.554 -0.093 0.000 2.821 94 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 94 T C 2.530 177.119 174.700 -0.185 0.000 1.046 94 T CA 1.041 63.060 62.100 -0.135 0.000 1.139 94 T CB -0.162 68.550 68.868 -0.260 0.000 0.871 94 T HN 0.057 nan 8.240 nan 0.000 0.454 95 V N 1.756 121.547 119.914 -0.205 0.000 2.427 95 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 95 V C 2.891 178.917 176.094 -0.112 0.000 1.051 95 V CA 1.563 63.753 62.300 -0.184 0.000 1.048 95 V CB -1.194 30.531 31.823 -0.163 0.000 0.666 95 V HN 0.520 nan 8.190 nan 0.000 0.456 96 A N -0.299 122.472 122.820 -0.082 0.000 1.883 96 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 96 A C 2.314 179.873 177.584 -0.042 0.000 1.186 96 A CA 2.227 54.233 52.037 -0.052 0.000 0.624 96 A CB -0.494 18.484 19.000 -0.037 0.000 0.822 96 A HN 0.503 nan 8.150 nan 0.000 0.444 97 K N -1.689 118.687 120.400 -0.040 0.000 2.063 97 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 97 K C 2.076 178.661 176.600 -0.025 0.000 1.048 97 K CA 1.779 58.054 56.287 -0.020 0.000 0.928 97 K CB -0.229 32.268 32.500 -0.005 0.000 0.713 97 K HN 0.461 nan 8.250 nan 0.000 0.442 98 M N 1.490 121.057 119.600 -0.055 0.000 2.086 98 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 98 M C 1.160 177.435 176.300 -0.042 0.000 1.067 98 M CA 1.706 56.971 55.300 -0.057 0.000 1.116 98 M CB -0.231 32.301 32.600 -0.114 0.000 1.348 98 M HN 0.041 nan 8.290 nan 0.000 0.407 99 N N 0.156 118.828 118.700 -0.048 0.000 2.453 99 N HA 0.017 4.757 4.740 -0.000 0.000 0.183 99 N C 1.249 176.748 175.510 -0.020 0.000 1.041 99 N CA 1.276 54.305 53.050 -0.035 0.000 0.900 99 N CB -0.331 38.133 38.487 -0.039 0.000 0.961 99 N HN 0.529 nan 8.380 nan 0.000 0.443 100 A N 0.004 122.815 122.820 -0.014 0.000 2.267 100 A HA 0.453 4.773 4.320 -0.000 0.000 0.213 100 A C 0.978 178.566 177.584 0.007 0.000 1.192 100 A CA -0.100 51.935 52.037 -0.003 0.000 0.851 100 A CB -0.077 18.922 19.000 -0.002 0.000 0.881 100 A HN 0.191 nan 8.150 nan 0.000 0.494 101 A N 0.586 123.411 122.820 0.008 0.000 2.546 101 A HA 0.251 4.571 4.320 -0.000 0.000 0.243 101 A C 1.014 178.613 177.584 0.026 0.000 1.063 101 A CA 0.216 52.267 52.037 0.023 0.000 0.757 101 A CB 0.114 19.128 19.000 0.023 0.000 0.991 101 A HN 0.461 nan 8.150 nan 0.000 0.503 102 K N 0.552 120.976 120.400 0.040 0.000 2.305 102 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 102 K C -0.331 176.303 176.600 0.056 0.000 1.047 102 K CA 1.321 57.634 56.287 0.043 0.000 0.976 102 K CB 0.069 32.597 32.500 0.047 0.000 0.765 102 K HN 0.991 nan 8.250 nan 0.000 0.474 103 D N -1.702 118.741 120.400 0.072 0.000 2.643 103 D HA 0.001 4.641 4.640 -0.000 0.000 0.283 103 D C 0.214 176.528 176.300 0.022 0.000 1.242 103 D CA -0.919 53.126 54.000 0.075 0.000 0.863 103 D CB 0.640 41.548 40.800 0.181 0.000 1.382 103 D HN -0.144 nan 8.370 nan 0.000 0.444 104 K N -0.403 119.933 120.400 -0.107 0.000 2.281 104 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 104 K C 0.692 177.131 176.600 -0.269 0.000 1.046 104 K CA 0.899 57.035 56.287 -0.252 0.000 0.938 104 K CB -0.300 31.935 32.500 -0.442 0.000 0.737 104 K HN 0.546 nan 8.250 nan 0.000 0.458 105 W N 1.991 123.317 121.300 0.043 0.000 2.453 105 W HA 0.050 4.710 4.660 0.000 0.000 0.289 105 W C 2.306 178.862 176.519 0.061 0.000 1.215 105 W CA 0.681 58.058 57.345 0.053 0.000 1.297 105 W CB -0.026 29.453 29.460 0.032 0.000 1.113 105 W HN 0.225 nan 8.180 nan 0.000 0.551 106 E N 0.670 121.015 120.200 0.241 0.000 2.107 106 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 106 E C 2.288 178.963 176.600 0.125 0.000 0.982 106 E CA 1.175 57.670 56.400 0.158 0.000 0.809 106 E CB -0.156 29.614 29.700 0.117 0.000 0.756 106 E HN 0.152 nan 8.360 nan 0.000 0.459 107 A N 1.910 124.785 122.820 0.092 0.000 1.877 107 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 107 A C 2.010 179.665 177.584 0.119 0.000 1.186 107 A CA 1.822 53.903 52.037 0.073 0.000 0.620 107 A CB -0.714 18.301 19.000 0.025 0.000 0.822 107 A HN 0.539 nan 8.150 nan 0.000 0.443 108 E N -0.313 119.958 120.200 0.119 0.000 2.204 108 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 108 E C 1.619 178.374 176.600 0.258 0.000 0.989 108 E CA 1.125 57.618 56.400 0.155 0.000 0.824 108 E CB -0.200 29.572 29.700 0.121 0.000 0.756 108 E HN 0.441 nan 8.360 nan 0.000 0.477 109 K N 0.812 121.374 120.400 0.270 0.000 2.057 109 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 109 K C 2.249 178.998 176.600 0.249 0.000 1.050 109 K CA 1.032 57.491 56.287 0.287 0.000 0.935 109 K CB -0.182 32.423 32.500 0.176 0.000 0.715 109 K HN 0.307 nan 8.250 nan 0.000 0.439 110 I N 0.521 121.211 120.570 0.201 0.000 2.163 110 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 110 I C 2.729 179.001 176.117 0.259 0.000 1.081 110 I CA 1.230 62.640 61.300 0.183 0.000 1.353 110 I CB -0.421 37.638 38.000 0.099 0.000 1.054 110 I HN 0.217 nan 8.210 nan 0.000 0.407 111 H N 1.529 120.676 119.070 0.128 0.000 2.293 111 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 111 H C 2.245 177.709 175.328 0.228 0.000 1.082 111 H CA 1.860 57.993 56.048 0.140 0.000 1.308 111 H CB -0.269 29.534 29.762 0.068 0.000 1.375 111 H HN 0.235 nan 8.280 nan 0.000 0.495 112 I N -0.153 120.609 120.570 0.320 0.000 2.208 112 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 112 I C 2.789 179.079 176.117 0.289 0.000 1.097 112 I CA 1.294 62.725 61.300 0.219 0.000 1.363 112 I CB -0.595 37.484 38.000 0.131 0.000 1.051 112 I HN 0.318 nan 8.210 nan 0.000 0.413 113 G N 0.441 109.434 108.800 0.321 0.000 2.422 113 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 113 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 113 G C 1.587 176.690 174.900 0.339 0.000 1.146 113 G CA 0.374 45.644 45.100 0.282 0.000 0.769 113 G HN 0.335 nan 8.290 nan 0.000 0.547 114 F N 1.705 121.822 119.950 0.278 0.000 2.102 114 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 114 F C 2.819 178.894 175.800 0.459 0.000 1.105 114 F CA 1.508 59.731 58.000 0.371 0.000 1.239 114 F CB -0.146 39.005 39.000 0.251 0.000 0.991 114 F HN 0.005 nan 8.300 nan 0.000 0.474 115 R N -0.057 120.694 120.500 0.418 0.000 2.073 115 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 115 R C 2.282 178.674 176.300 0.155 0.000 1.134 115 R CA 1.834 58.154 56.100 0.368 0.000 0.952 115 R CB -0.673 29.866 30.300 0.398 0.000 0.850 115 R HN 0.441 nan 8.270 nan 0.000 0.433 116 Q N -0.137 119.742 119.800 0.132 0.000 2.135 116 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 116 Q C 2.059 178.045 176.000 -0.023 0.000 0.981 116 Q CA 1.738 57.574 55.803 0.054 0.000 0.856 116 Q CB -0.046 28.730 28.738 0.064 0.000 0.902 116 Q HN 0.382 nan 8.270 nan 0.000 0.425 117 A N -0.747 122.026 122.820 -0.078 0.000 1.943 117 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 117 A C 1.019 178.297 177.584 -0.510 0.000 1.181 117 A CA 0.655 52.501 52.037 -0.318 0.000 0.653 117 A CB -0.079 18.634 19.000 -0.478 0.000 0.833 117 A HN 0.389 nan 8.150 nan 0.000 0.451 118 Y N -0.403 119.819 120.300 -0.130 0.000 2.481 118 Y HA 0.278 4.827 4.550 -0.000 0.000 0.247 118 Y C 0.751 176.406 175.900 -0.408 0.000 1.151 118 Y CA -0.514 57.459 58.100 -0.211 0.000 1.238 118 Y CB 0.289 38.553 38.460 -0.328 0.000 1.179 118 Y HN 0.063 nan 8.280 nan 0.000 0.524 119 K N 2.731 122.874 120.400 -0.428 0.000 2.524 119 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 119 K C -2.584 173.629 176.600 -0.645 0.000 0.993 119 K CA -1.481 54.228 56.287 -0.964 0.000 1.030 119 K CB 0.356 32.561 32.500 -0.491 0.000 0.891 119 K HN -0.069 nan 8.250 nan 0.000 0.488 120 P HA -0.073 nan 4.420 nan 0.000 0.266 120 P C -2.254 174.877 177.300 -0.281 0.000 1.193 120 P CA -0.745 62.131 63.100 -0.374 0.000 0.770 120 P CB 0.223 31.747 31.700 -0.292 0.000 0.836 121 P HA 0.043 nan 4.420 nan 0.000 0.255 121 P C 0.692 177.835 177.300 -0.263 0.000 1.427 121 P CA 0.349 63.310 63.100 -0.231 0.000 0.863 121 P CB -0.075 31.508 31.700 -0.195 0.000 1.444 122 I N -0.426 119.994 120.570 -0.250 0.000 2.188 122 I HA 0.032 4.202 4.170 -0.000 0.000 0.237 122 I C 1.619 177.670 176.117 -0.110 0.000 1.073 122 I CA 0.892 62.055 61.300 -0.229 0.000 1.359 122 I CB -0.849 37.059 38.000 -0.155 0.000 1.083 122 I HN 0.133 nan 8.210 nan 0.000 0.412 123 M N 1.530 121.108 119.600 -0.036 0.000 2.314 123 M HA 0.328 4.808 4.480 -0.000 0.000 0.342 123 M C -2.384 173.913 176.300 -0.006 0.000 1.171 123 M CA -1.482 53.851 55.300 0.054 0.000 1.098 123 M CB 1.697 34.413 32.600 0.193 0.000 1.559 123 M HN -0.231 nan 8.290 nan 0.000 0.459 124 P HA -0.057 nan 4.420 nan 0.000 0.266 124 P C 0.747 178.124 177.300 0.128 0.000 1.195 124 P CA -0.269 62.835 63.100 0.007 0.000 0.768 124 P CB 0.455 32.217 31.700 0.103 0.000 0.838 125 V N 1.244 121.193 119.914 0.059 0.000 2.392 125 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 125 V C 1.631 177.824 176.094 0.165 0.000 1.059 125 V CA 1.974 64.351 62.300 0.129 0.000 1.051 125 V CB -1.208 30.658 31.823 0.071 0.000 0.658 125 V HN 0.364 nan 8.190 nan 0.000 0.455 126 N N 0.181 118.928 118.700 0.079 0.000 2.069 126 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 126 N C 1.759 177.243 175.510 -0.044 0.000 1.031 126 N CA 2.473 55.505 53.050 -0.029 0.000 0.852 126 N CB -0.625 37.765 38.487 -0.161 0.000 1.018 126 N HN 0.733 nan 8.380 nan 0.000 0.423 127 Y N -0.314 120.057 120.300 0.118 0.000 2.220 127 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 127 Y C 2.224 178.244 175.900 0.200 0.000 1.129 127 Y CA 0.619 58.799 58.100 0.132 0.000 1.161 127 Y CB -0.586 37.953 38.460 0.131 0.000 0.997 127 Y HN -0.028 nan 8.280 nan 0.000 0.522 128 F N 0.402 120.513 119.950 0.268 0.000 2.095 128 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 128 F C 1.835 177.778 175.800 0.239 0.000 1.104 128 F CA 1.581 59.744 58.000 0.272 0.000 1.232 128 F CB -0.484 38.603 39.000 0.146 0.000 0.987 128 F HN -0.076 nan 8.300 nan 0.000 0.475 129 L N -0.372 120.966 121.223 0.192 0.000 2.291 129 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 129 L C 2.023 178.881 176.870 -0.020 0.000 1.120 129 L CA 1.166 56.040 54.840 0.056 0.000 0.799 129 L CB -0.719 41.409 42.059 0.114 0.000 0.925 129 L HN 0.130 nan 8.230 nan 0.000 0.446 130 D N 0.340 120.738 120.400 -0.005 0.000 2.149 130 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 130 D C 2.090 178.335 176.300 -0.093 0.000 0.972 130 D CA 1.346 55.321 54.000 -0.042 0.000 0.835 130 D CB 0.115 40.894 40.800 -0.036 0.000 0.966 130 D HN 0.198 nan 8.370 nan 0.000 0.476 131 G N 0.371 109.106 108.800 -0.109 0.000 2.402 131 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 131 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 131 G C 1.611 176.292 174.900 -0.366 0.000 1.162 131 G CA 0.345 45.271 45.100 -0.291 0.000 0.777 131 G HN 0.181 nan 8.290 nan 0.000 0.539 132 E N 0.346 120.370 120.200 -0.292 0.000 2.085 132 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 132 E C 2.453 178.972 176.600 -0.135 0.000 0.994 132 E CA 0.695 56.969 56.400 -0.209 0.000 0.801 132 E CB -0.274 29.351 29.700 -0.125 0.000 0.743 132 E HN 0.478 nan 8.360 nan 0.000 0.453 133 R N 0.873 121.305 120.500 -0.113 0.000 2.080 133 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 133 R C 2.155 178.392 176.300 -0.105 0.000 1.137 133 R CA 1.793 57.846 56.100 -0.078 0.000 0.943 133 R CB -0.119 30.143 30.300 -0.063 0.000 0.846 133 R HN 0.213 nan 8.270 nan 0.000 0.431 134 Q N 0.207 119.915 119.800 -0.153 0.000 2.049 134 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 134 Q C 2.369 178.248 176.000 -0.203 0.000 0.971 134 Q CA 1.446 57.153 55.803 -0.160 0.000 0.833 134 Q CB -0.017 28.620 28.738 -0.168 0.000 0.896 134 Q HN 0.362 nan 8.270 nan 0.000 0.434 135 L N -0.142 120.877 121.223 -0.339 0.000 2.046 135 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 135 L C 2.420 179.141 176.870 -0.248 0.000 1.077 135 L CA 1.161 55.741 54.840 -0.432 0.000 0.747 135 L CB -0.857 40.679 42.059 -0.872 0.000 0.896 135 L HN 0.344 nan 8.230 nan 0.000 0.432 136 G N -0.818 107.892 108.800 -0.151 0.000 2.432 136 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 136 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 136 G C 1.591 176.513 174.900 0.036 0.000 1.135 136 G CA 1.260 46.434 45.100 0.124 0.000 0.767 136 G HN 0.266 nan 8.290 nan 0.000 0.550 137 T N 0.319 114.859 114.554 -0.024 0.000 2.674 137 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 137 T C 2.470 177.155 174.700 -0.026 0.000 1.039 137 T CA 1.463 63.547 62.100 -0.027 0.000 1.150 137 T CB -0.094 68.749 68.868 -0.043 0.000 0.864 137 T HN 0.243 nan 8.240 nan 0.000 0.427 138 R N 0.822 121.298 120.500 -0.039 0.000 2.075 138 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 138 R C 2.198 178.489 176.300 -0.016 0.000 1.126 138 R CA 0.973 57.053 56.100 -0.033 0.000 0.963 138 R CB -1.014 29.256 30.300 -0.049 0.000 0.858 138 R HN 0.300 nan 8.270 nan 0.000 0.435 139 L N 0.071 121.300 121.223 0.010 0.000 2.012 139 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 139 L C 1.993 178.859 176.870 -0.005 0.000 1.073 139 L CA 1.952 56.808 54.840 0.027 0.000 0.748 139 L CB -0.401 41.728 42.059 0.117 0.000 0.891 139 L HN 0.302 nan 8.230 nan 0.000 0.431 140 M N -1.083 118.517 119.600 -0.001 0.000 2.117 140 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 140 M C 2.139 178.422 176.300 -0.029 0.000 1.065 140 M CA 1.796 57.084 55.300 -0.020 0.000 1.114 140 M CB -0.456 32.132 32.600 -0.021 0.000 1.361 140 M HN 0.307 nan 8.290 nan 0.000 0.408 141 E N 0.560 120.745 120.200 -0.025 0.000 2.058 141 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 141 E C 1.999 178.584 176.600 -0.025 0.000 0.997 141 E CA 1.272 57.657 56.400 -0.024 0.000 0.801 141 E CB -0.249 29.438 29.700 -0.022 0.000 0.746 141 E HN 0.485 nan 8.360 nan 0.000 0.450 142 L N 0.227 121.430 121.223 -0.032 0.000 2.056 142 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 142 L C 2.587 179.417 176.870 -0.067 0.000 1.078 142 L CA 1.075 55.888 54.840 -0.045 0.000 0.749 142 L CB -0.246 41.781 42.059 -0.054 0.000 0.901 142 L HN 0.030 nan 8.230 nan 0.000 0.433 143 R N -0.165 120.293 120.500 -0.070 0.000 2.090 143 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 143 R C 1.531 177.860 176.300 0.048 0.000 1.110 143 R CA 0.949 57.009 56.100 -0.066 0.000 0.973 143 R CB -0.161 30.105 30.300 -0.057 0.000 0.869 143 R HN 0.388 nan 8.270 nan 0.000 0.440 144 N N 0.623 119.336 118.700 0.022 0.000 2.398 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 144 N C -0.267 175.263 175.510 0.033 0.000 1.122 144 N CA 0.160 53.220 53.050 0.016 0.000 0.866 144 N CB 0.276 38.707 38.487 -0.093 0.000 0.970 144 N HN 0.040 nan 8.380 nan 0.000 0.462 145 L N 2.297 123.537 121.223 0.028 0.000 2.278 145 L HA 0.193 4.533 4.340 -0.000 0.000 0.287 145 L C 0.001 176.898 176.870 0.045 0.000 1.072 145 L CA 0.131 54.989 54.840 0.029 0.000 0.819 145 L CB 0.026 42.092 42.059 0.012 0.000 1.176 145 L HN 0.131 nan 8.230 nan 0.000 0.435 146 N N 3.530 122.272 118.700 0.070 0.000 2.740 146 N HA -0.341 4.399 4.740 -0.000 0.000 0.248 146 N C 0.721 176.269 175.510 0.064 0.000 1.062 146 N CA 1.158 54.257 53.050 0.082 0.000 0.704 146 N CB -1.660 36.861 38.487 0.056 0.000 0.968 146 N HN 0.772 nan 8.380 nan 0.000 0.547 147 Y N -0.124 120.100 120.300 -0.126 0.000 2.241 147 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 147 Y C 1.525 177.162 175.900 -0.438 0.000 1.166 147 Y CA 1.916 59.813 58.100 -0.339 0.000 1.203 147 Y CB -0.078 38.055 38.460 -0.545 0.000 0.977 147 Y HN 0.403 nan 8.280 nan 0.000 0.529 148 Y N -1.590 118.778 120.300 0.114 0.000 2.442 148 Y HA 0.054 4.604 4.550 -0.000 0.000 0.250 148 Y C 1.804 177.712 175.900 0.014 0.000 1.113 148 Y CA -0.028 58.098 58.100 0.043 0.000 1.273 148 Y CB -0.021 38.497 38.460 0.096 0.000 1.138 148 Y HN 0.004 nan 8.280 nan 0.000 0.522 149 D N 0.288 120.768 120.400 0.133 0.000 2.158 149 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 149 D C 0.549 176.884 176.300 0.058 0.000 0.995 149 D CA 1.311 55.365 54.000 0.090 0.000 0.846 149 D CB -0.473 40.369 40.800 0.070 0.000 0.941 149 D HN 0.121 nan 8.370 nan 0.000 0.456 150 T N 2.884 117.456 114.554 0.030 0.000 2.814 150 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 150 T C -2.247 172.468 174.700 0.026 0.000 0.956 150 T CA -1.236 60.880 62.100 0.027 0.000 1.123 150 T CB 1.494 70.379 68.868 0.028 0.000 0.902 150 T HN -0.088 nan 8.240 nan 0.000 0.528 151 P HA 0.204 nan 4.420 nan 0.000 0.272 151 P C 1.052 178.365 177.300 0.022 0.000 1.223 151 P CA -0.449 62.668 63.100 0.029 0.000 0.784 151 P CB 0.589 32.303 31.700 0.024 0.000 0.923 152 L N 0.918 122.155 121.223 0.022 0.000 2.042 152 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 152 L C 1.982 178.860 176.870 0.013 0.000 1.076 152 L CA 1.734 56.585 54.840 0.017 0.000 0.749 152 L CB -0.593 41.478 42.059 0.019 0.000 0.893 152 L HN 0.411 nan 8.230 nan 0.000 0.432 153 E N 0.004 120.210 120.200 0.010 0.000 2.097 153 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 153 E C 2.019 178.621 176.600 0.003 0.000 1.000 153 E CA 1.541 57.943 56.400 0.003 0.000 0.804 153 E CB -0.128 29.573 29.700 0.001 0.000 0.740 153 E HN 0.466 nan 8.360 nan 0.000 0.454 154 E N -0.358 119.847 120.200 0.007 0.000 2.158 154 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 154 E C 1.895 178.504 176.600 0.015 0.000 0.982 154 E CA 0.285 56.688 56.400 0.005 0.000 0.823 154 E CB -0.005 29.702 29.700 0.011 0.000 0.766 154 E HN 0.157 nan 8.360 nan 0.000 0.468 155 L N 1.460 122.702 121.223 0.032 0.000 2.083 155 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 155 L C 2.143 179.049 176.870 0.060 0.000 1.083 155 L CA 1.626 56.506 54.840 0.066 0.000 0.752 155 L CB -0.296 41.789 42.059 0.043 0.000 0.899 155 L HN 0.007 nan 8.230 nan 0.000 0.433 156 R N -0.479 120.039 120.500 0.031 0.000 2.105 156 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 156 R C 2.223 178.525 176.300 0.003 0.000 1.135 156 R CA 1.698 57.812 56.100 0.023 0.000 0.967 156 R CB -0.298 30.009 30.300 0.012 0.000 0.861 156 R HN 0.382 nan 8.270 nan 0.000 0.442 157 K N 0.389 120.779 120.400 -0.017 0.000 2.103 157 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 157 K C 2.180 178.716 176.600 -0.105 0.000 1.052 157 K CA 1.143 57.400 56.287 -0.050 0.000 0.945 157 K CB 0.062 32.533 32.500 -0.048 0.000 0.722 157 K HN 0.277 nan 8.250 nan 0.000 0.443 158 Q N 0.291 120.019 119.800 -0.120 0.000 2.046 158 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 158 Q C 2.163 177.930 176.000 -0.389 0.000 0.975 158 Q CA 1.117 56.724 55.803 -0.328 0.000 0.836 158 Q CB -0.109 28.478 28.738 -0.252 0.000 0.896 158 Q HN 0.058 nan 8.270 nan 0.000 0.428 159 R N 0.519 120.985 120.500 -0.057 0.000 2.096 159 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 159 R C 0.862 177.168 176.300 0.010 0.000 1.127 159 R CA 1.707 57.864 56.100 0.096 0.000 0.968 159 R CB -0.595 29.814 30.300 0.182 0.000 0.861 159 R HN 0.375 nan 8.270 nan 0.000 0.440 160 G N -0.247 108.534 108.800 -0.030 0.000 2.164 160 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 160 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 160 G C 0.040 174.941 174.900 0.002 0.000 1.031 160 G CA 0.154 45.234 45.100 -0.034 0.000 0.730 160 G HN 0.626 nan 8.290 nan 0.000 0.501 161 V N -2.525 117.398 119.914 0.015 0.000 3.083 161 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 161 V C 0.807 176.905 176.094 0.006 0.000 1.077 161 V CA -0.772 61.540 62.300 0.020 0.000 1.073 161 V CB 1.592 33.431 31.823 0.027 0.000 1.081 161 V HN 0.564 nan 8.190 nan 0.000 0.474 162 R N 1.730 122.234 120.500 0.006 0.000 2.265 162 R HA 0.561 4.901 4.340 -0.000 0.000 0.328 162 R C -1.343 174.961 176.300 0.007 0.000 0.969 162 R CA -0.591 55.511 56.100 0.002 0.000 0.832 162 R CB 1.522 31.822 30.300 0.001 0.000 1.139 162 R HN 0.751 nan 8.270 nan 0.000 0.457 163 V N 6.399 126.316 119.914 0.006 0.000 2.415 163 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 163 V C 1.212 177.318 176.094 0.019 0.000 1.042 163 V CA -0.093 62.212 62.300 0.009 0.000 1.000 163 V CB 1.112 32.934 31.823 -0.000 0.000 1.015 163 V HN 0.699 nan 8.190 nan 0.000 0.478 164 V N 3.698 123.634 119.914 0.036 0.000 2.575 164 V HA 0.092 4.212 4.120 -0.000 0.000 0.242 164 V C 0.745 176.913 176.094 0.124 0.000 1.045 164 V CA 1.008 63.343 62.300 0.059 0.000 1.065 164 V CB -0.254 31.599 31.823 0.050 0.000 0.717 164 V HN 0.935 nan 8.190 nan 0.000 0.467 165 H N -0.513 118.555 119.070 -0.003 0.000 3.026 165 H HA 0.515 5.071 4.556 -0.000 0.000 0.352 165 H C -2.243 173.085 175.328 0.001 0.000 1.090 165 H CA -0.650 55.397 56.048 -0.002 0.000 1.268 165 H CB 2.157 31.917 29.762 -0.002 0.000 1.816 165 H HN 0.132 nan 8.280 nan 0.000 0.518 166 L N 4.175 125.075 121.223 -0.538 0.000 2.381 166 L HA 0.368 4.708 4.340 -0.000 0.000 0.274 166 L C -0.506 176.072 176.870 -0.487 0.000 0.988 166 L CA -0.214 54.404 54.840 -0.370 0.000 0.824 166 L CB 1.945 43.898 42.059 -0.178 0.000 1.263 166 L HN 0.702 nan 8.230 nan 0.000 0.410 167 Q N 1.743 121.372 119.800 -0.285 0.000 2.356 167 Q HA 0.829 5.169 4.340 -0.000 0.000 0.270 167 Q C -1.323 174.638 176.000 -0.065 0.000 1.058 167 Q CA -0.351 55.359 55.803 -0.156 0.000 0.802 167 Q CB 1.988 30.709 28.738 -0.029 0.000 1.303 167 Q HN 0.755 nan 8.270 nan 0.000 0.444 168 S N 0.000 115.675 115.700 -0.042 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 168 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517