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 1hda_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.203 125.441 121.223 0.026 0.000 2.361 2 L HA 0.487 4.827 4.340 0.000 0.000 0.278 2 L C 1.138 178.019 176.870 0.019 0.000 1.113 2 L CA 0.333 55.194 54.840 0.034 0.000 0.849 2 L CB 1.375 43.469 42.059 0.058 0.000 1.155 2 L HN 0.941 nan 8.230 nan 0.000 0.452 3 S N 2.551 118.259 115.700 0.013 0.000 2.641 3 S HA 0.382 4.853 4.470 0.000 0.000 0.261 3 S C 1.266 175.869 174.600 0.004 0.000 1.257 3 S CA -0.162 58.042 58.200 0.006 0.000 0.983 3 S CB 1.390 64.592 63.200 0.002 0.000 0.990 3 S HN 0.647 nan 8.310 nan 0.000 0.572 4 A N 0.947 123.767 122.820 0.000 0.000 1.908 4 A HA 0.123 4.443 4.320 0.000 0.000 0.218 4 A C 2.399 179.980 177.584 -0.005 0.000 1.181 4 A CA 1.927 53.962 52.037 -0.003 0.000 0.627 4 A CB -1.749 17.250 19.000 -0.003 0.000 0.818 4 A HN 1.345 nan 8.150 nan 0.000 0.445 5 A N -0.415 122.402 122.820 -0.005 0.000 1.969 5 A HA -0.144 4.176 4.320 0.000 0.000 0.218 5 A C 1.797 179.377 177.584 -0.007 0.000 1.169 5 A CA 1.720 53.753 52.037 -0.006 0.000 0.635 5 A CB -0.477 18.519 19.000 -0.007 0.000 0.810 5 A HN 0.472 nan 8.150 nan 0.000 0.445 6 D N -0.002 120.397 120.400 -0.002 0.000 2.097 6 D HA -0.121 4.519 4.640 0.000 0.000 0.195 6 D C 1.926 178.218 176.300 -0.013 0.000 0.989 6 D CA 1.312 55.314 54.000 0.003 0.000 0.827 6 D CB -0.215 40.597 40.800 0.020 0.000 0.966 6 D HN 0.472 nan 8.370 nan 0.000 0.456 7 K N 0.308 120.697 120.400 -0.017 0.000 2.032 7 K HA -0.098 4.222 4.320 0.000 0.000 0.209 7 K C 2.215 178.786 176.600 -0.048 0.000 1.048 7 K CA 1.241 57.504 56.287 -0.040 0.000 0.927 7 K CB -0.391 32.094 32.500 -0.025 0.000 0.712 7 K HN 0.094 nan 8.250 nan 0.000 0.441 8 G N 1.522 110.306 108.800 -0.027 0.000 2.446 8 G HA2 -0.298 3.663 3.960 0.000 0.000 0.217 8 G HA3 -0.298 3.663 3.960 0.000 0.000 0.217 8 G C 1.152 176.042 174.900 -0.017 0.000 1.168 8 G CA 1.216 46.304 45.100 -0.020 0.000 0.771 8 G HN 0.368 nan 8.290 nan 0.000 0.551 9 N N -0.100 118.590 118.700 -0.017 0.000 2.120 9 N HA -0.100 4.640 4.740 0.000 0.000 0.188 9 N C 2.206 177.712 175.510 -0.007 0.000 1.024 9 N CA 0.957 54.002 53.050 -0.008 0.000 0.852 9 N CB -0.093 38.389 38.487 -0.009 0.000 1.003 9 N HN 0.188 nan 8.380 nan 0.000 0.424 10 V N 1.804 121.685 119.914 -0.054 0.000 2.295 10 V HA -0.224 3.896 4.120 0.000 0.000 0.246 10 V C 2.109 178.163 176.094 -0.067 0.000 1.049 10 V CA 1.626 63.845 62.300 -0.135 0.000 1.024 10 V CB -0.379 31.228 31.823 -0.359 0.000 0.648 10 V HN 0.271 nan 8.190 nan 0.000 0.447 11 K N 0.223 120.584 120.400 -0.066 0.000 2.026 11 K HA -0.158 4.162 4.320 0.000 0.000 0.208 11 K C 2.323 178.956 176.600 0.055 0.000 1.048 11 K CA 1.560 57.844 56.287 -0.004 0.000 0.929 11 K CB -0.472 32.014 32.500 -0.024 0.000 0.713 11 K HN 0.468 nan 8.250 nan 0.000 0.439 12 A N 1.671 124.511 122.820 0.034 0.000 1.858 12 A HA -0.140 4.180 4.320 0.000 0.000 0.216 12 A C 2.419 180.045 177.584 0.070 0.000 1.190 12 A CA 1.994 54.056 52.037 0.042 0.000 0.617 12 A CB -0.788 18.227 19.000 0.026 0.000 0.827 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 A N -1.902 120.976 122.820 0.095 0.000 1.933 13 A HA -0.172 4.148 4.320 0.000 0.000 0.218 13 A C 2.115 179.800 177.584 0.168 0.000 1.175 13 A CA 1.246 53.366 52.037 0.137 0.000 0.628 13 A CB -0.808 18.299 19.000 0.178 0.000 0.814 13 A HN 0.830 nan 8.150 nan 0.000 0.444 14 W N 0.678 121.976 121.300 -0.003 0.000 2.402 14 W HA -0.101 4.559 4.660 0.000 0.000 0.286 14 W C 2.082 178.610 176.519 0.014 0.000 1.221 14 W CA 1.195 58.542 57.345 0.004 0.000 1.257 14 W CB -0.276 29.149 29.460 -0.057 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 G N 1.138 109.986 108.800 0.080 0.000 2.446 15 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 15 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 15 G C 1.573 176.448 174.900 -0.042 0.000 1.168 15 G CA 0.982 46.091 45.100 0.015 0.000 0.771 15 G HN 0.131 nan 8.290 nan 0.000 0.551 16 K N 0.387 120.775 120.400 -0.021 0.000 2.148 16 K HA 0.023 4.343 4.320 0.000 0.000 0.204 16 K C 2.542 179.105 176.600 -0.061 0.000 1.050 16 K CA 0.702 56.979 56.287 -0.017 0.000 0.942 16 K CB -0.648 31.865 32.500 0.022 0.000 0.724 16 K HN 0.280 nan 8.250 nan 0.000 0.446 17 V N 1.151 120.964 119.914 -0.169 0.000 2.287 17 V HA -0.226 3.894 4.120 0.000 0.000 0.248 17 V C 1.866 177.794 176.094 -0.277 0.000 1.053 17 V CA 1.943 64.077 62.300 -0.277 0.000 1.027 17 V CB -1.360 30.041 31.823 -0.703 0.000 0.646 17 V HN 0.636 nan 8.190 nan 0.000 0.447 18 G N 0.042 108.662 108.800 -0.300 0.000 2.634 18 G HA2 -0.344 3.616 3.960 0.000 0.000 0.309 18 G HA3 -0.344 3.616 3.960 0.000 0.000 0.309 18 G C 1.055 175.802 174.900 -0.254 0.000 1.265 18 G CA 0.455 45.432 45.100 -0.205 0.000 0.998 18 G HN 1.014 nan 8.290 nan 0.000 0.551 19 G N -1.328 107.330 108.800 -0.237 0.000 2.559 19 G HA2 0.008 3.968 3.960 0.000 0.000 0.216 19 G HA3 0.008 3.968 3.960 0.000 0.000 0.216 19 G C 1.207 175.834 174.900 -0.453 0.000 1.126 19 G CA 1.442 46.357 45.100 -0.308 0.000 0.778 19 G HN 0.809 nan 8.290 nan 0.000 0.543 20 H N 0.217 118.997 119.070 -0.483 0.000 2.547 20 H HA 0.240 4.797 4.556 0.000 0.000 0.266 20 H C 2.599 177.377 175.328 -0.916 0.000 0.988 20 H CA 0.421 56.005 56.048 -0.774 0.000 1.147 20 H CB 0.180 29.181 29.762 -1.269 0.000 1.365 20 H HN 0.403 nan 8.280 nan 0.000 0.589 21 A N 1.542 124.053 122.820 -0.515 0.000 1.873 21 A HA -0.221 4.099 4.320 0.000 0.000 0.218 21 A C 2.719 180.229 177.584 -0.123 0.000 1.193 21 A CA 1.861 53.698 52.037 -0.332 0.000 0.629 21 A CB -0.809 18.058 19.000 -0.221 0.000 0.826 21 A HN 0.438 nan 8.150 nan 0.000 0.447 22 A N -0.800 121.954 122.820 -0.109 0.000 1.908 22 A HA -0.228 4.092 4.320 0.000 0.000 0.218 22 A C 2.039 179.608 177.584 -0.024 0.000 1.181 22 A CA 1.950 53.966 52.037 -0.034 0.000 0.627 22 A CB -0.606 18.367 19.000 -0.044 0.000 0.818 22 A HN 0.678 nan 8.150 nan 0.000 0.445 23 E N -1.391 118.752 120.200 -0.095 0.000 2.051 23 E HA -0.207 4.144 4.350 0.000 0.000 0.192 23 E C 1.852 178.527 176.600 0.126 0.000 0.991 23 E CA 1.439 57.822 56.400 -0.027 0.000 0.799 23 E CB -0.226 29.409 29.700 -0.108 0.000 0.748 23 E HN 0.710 nan 8.360 nan 0.000 0.449 24 Y N -0.183 120.080 120.300 -0.061 0.000 2.224 24 Y HA -0.051 4.499 4.550 0.001 0.000 0.289 24 Y C 2.397 178.305 175.900 0.013 0.000 1.146 24 Y CA 1.047 59.116 58.100 -0.052 0.000 1.182 24 Y CB -1.263 37.138 38.460 -0.099 0.000 0.983 24 Y HN 0.131 nan 8.280 nan 0.000 0.524 25 G N -0.365 108.551 108.800 0.193 0.000 2.421 25 G HA2 -0.186 3.775 3.960 0.000 0.000 0.216 25 G HA3 -0.186 3.775 3.960 0.000 0.000 0.216 25 G C 1.971 176.919 174.900 0.079 0.000 1.171 25 G CA 1.190 46.367 45.100 0.130 0.000 0.775 25 G HN 0.446 nan 8.290 nan 0.000 0.543 26 A N 0.519 123.389 122.820 0.084 0.000 1.933 26 A HA -0.006 4.314 4.320 0.000 0.000 0.218 26 A C 2.150 179.783 177.584 0.083 0.000 1.175 26 A CA 1.983 54.068 52.037 0.080 0.000 0.628 26 A CB -0.395 18.652 19.000 0.078 0.000 0.814 26 A HN 0.492 nan 8.150 nan 0.000 0.444 27 E N -0.125 120.137 120.200 0.103 0.000 2.106 27 E HA -0.071 4.279 4.350 0.000 0.000 0.192 27 E C 2.126 178.749 176.600 0.039 0.000 0.984 27 E CA 0.848 57.305 56.400 0.096 0.000 0.806 27 E CB -0.225 29.553 29.700 0.130 0.000 0.750 27 E HN 0.530 nan 8.360 nan 0.000 0.458 28 A N 1.326 124.163 122.820 0.029 0.000 1.877 28 A HA -0.169 4.151 4.320 0.000 0.000 0.216 28 A C 2.211 179.743 177.584 -0.087 0.000 1.186 28 A CA 1.166 53.193 52.037 -0.016 0.000 0.620 28 A CB -0.766 18.243 19.000 0.014 0.000 0.822 28 A HN 0.310 nan 8.150 nan 0.000 0.443 29 L N -0.860 120.294 121.223 -0.114 0.000 1.990 29 L HA -0.266 4.075 4.340 0.000 0.000 0.213 29 L C 2.744 179.366 176.870 -0.414 0.000 1.072 29 L CA 2.115 56.756 54.840 -0.331 0.000 0.755 29 L CB -0.529 41.417 42.059 -0.187 0.000 0.889 29 L HN 0.615 nan 8.230 nan 0.000 0.432 30 E N 0.083 120.247 120.200 -0.061 0.000 2.085 30 E HA -0.250 4.101 4.350 0.000 0.000 0.194 30 E C 2.367 178.993 176.600 0.044 0.000 0.994 30 E CA 1.194 57.657 56.400 0.105 0.000 0.801 30 E CB 0.085 29.877 29.700 0.153 0.000 0.743 30 E HN 0.339 nan 8.360 nan 0.000 0.453 31 R N -0.027 120.463 120.500 -0.016 0.000 2.081 31 R HA -0.132 4.208 4.340 0.000 0.000 0.235 31 R C 2.573 178.855 176.300 -0.031 0.000 1.131 31 R CA 1.715 57.797 56.100 -0.030 0.000 0.960 31 R CB -0.336 29.937 30.300 -0.046 0.000 0.856 31 R HN 0.337 nan 8.270 nan 0.000 0.436 32 M N 0.045 119.614 119.600 -0.051 0.000 2.080 32 M HA -0.202 4.278 4.480 0.000 0.000 0.260 32 M C 1.406 177.742 176.300 0.060 0.000 1.068 32 M CA 1.856 57.173 55.300 0.029 0.000 1.109 32 M CB -0.068 32.438 32.600 -0.156 0.000 1.342 32 M HN 0.036 nan 8.290 nan 0.000 0.405 33 F N 0.425 120.425 119.950 0.083 0.000 2.234 33 F HA -0.125 4.402 4.527 0.000 0.000 0.299 33 F C 2.060 177.878 175.800 0.031 0.000 1.087 33 F CA 1.125 59.161 58.000 0.061 0.000 1.340 33 F CB -0.939 38.071 39.000 0.017 0.000 1.031 33 F HN 0.149 nan 8.300 nan 0.000 0.500 34 L N -1.606 119.714 121.223 0.162 0.000 2.095 34 L HA -0.131 4.209 4.340 0.000 0.000 0.204 34 L C 2.526 179.361 176.870 -0.059 0.000 1.080 34 L CA 0.962 55.831 54.840 0.048 0.000 0.759 34 L CB -0.697 41.370 42.059 0.012 0.000 0.914 34 L HN -0.008 nan 8.230 nan 0.000 0.439 35 S N -0.632 114.956 115.700 -0.187 0.000 2.355 35 S HA -0.022 4.448 4.470 0.000 0.000 0.222 35 S C 0.387 174.596 174.600 -0.650 0.000 1.031 35 S CA 1.084 58.959 58.200 -0.542 0.000 0.993 35 S CB -0.030 62.655 63.200 -0.858 0.000 0.859 35 S HN 0.191 nan 8.310 nan 0.000 0.453 36 F N 1.298 121.299 119.950 0.085 0.000 2.449 36 F HA 0.392 4.920 4.527 0.000 0.000 0.344 36 F C -1.940 173.942 175.800 0.136 0.000 1.180 36 F CA -2.586 55.469 58.000 0.093 0.000 1.209 36 F CB 0.891 39.939 39.000 0.080 0.000 1.440 36 F HN 0.025 nan 8.300 nan 0.000 0.526 37 P HA -0.217 nan 4.420 nan 0.000 0.218 37 P C 1.674 179.096 177.300 0.203 0.000 1.146 37 P CA 1.811 65.026 63.100 0.192 0.000 0.813 37 P CB -0.244 31.522 31.700 0.109 0.000 0.778 38 T N -2.917 111.761 114.554 0.207 0.000 2.929 38 T HA -0.142 4.209 4.350 0.000 0.000 0.271 38 T C 1.707 176.550 174.700 0.239 0.000 1.085 38 T CA 1.963 64.167 62.100 0.173 0.000 1.125 38 T CB -1.802 67.155 68.868 0.148 0.000 0.874 38 T HN 0.281 nan 8.240 nan 0.000 0.494 39 T N -0.131 114.633 114.554 0.350 0.000 3.007 39 T HA 0.062 4.412 4.350 0.000 0.000 0.270 39 T C 1.767 176.846 174.700 0.631 0.000 1.107 39 T CA 0.608 63.003 62.100 0.492 0.000 1.118 39 T CB -0.441 68.676 68.868 0.414 0.000 0.889 39 T HN 0.460 nan 8.240 nan 0.000 0.506 40 K N 1.289 121.946 120.400 0.429 0.000 2.365 40 K HA -0.026 4.294 4.320 0.000 0.000 0.199 40 K C 2.601 179.271 176.600 0.117 0.000 1.045 40 K CA 1.380 57.794 56.287 0.211 0.000 0.962 40 K CB -0.362 32.137 32.500 -0.002 0.000 0.759 40 K HN 0.665 nan 8.250 nan 0.000 0.469 41 T N -1.632 112.943 114.554 0.034 0.000 2.977 41 T HA -0.164 4.187 4.350 0.000 0.000 0.271 41 T C 1.455 175.950 174.700 -0.343 0.000 1.105 41 T CA 0.946 62.936 62.100 -0.185 0.000 1.116 41 T CB -0.306 68.393 68.868 -0.282 0.000 0.878 41 T HN 0.193 nan 8.240 nan 0.000 0.509 42 Y N -0.096 120.180 120.300 -0.040 0.000 2.511 42 Y HA 0.421 4.971 4.550 0.000 0.000 0.279 42 Y C 0.491 175.984 175.900 -0.678 0.000 1.157 42 Y CA -0.799 57.103 58.100 -0.330 0.000 1.300 42 Y CB 0.079 38.272 38.460 -0.446 0.000 1.052 42 Y HN 0.257 nan 8.280 nan 0.000 0.529 43 F N 0.403 120.271 119.950 -0.137 0.000 2.761 43 F HA 0.335 4.862 4.527 0.000 0.000 0.367 43 F C -1.695 173.831 175.800 -0.456 0.000 1.386 43 F CA -2.225 55.459 58.000 -0.525 0.000 1.177 43 F CB 0.484 39.033 39.000 -0.751 0.000 1.092 43 F HN -0.114 nan 8.300 nan 0.000 0.517 44 P HA -0.203 nan 4.420 nan 0.000 0.218 44 P C 0.920 178.253 177.300 0.054 0.000 1.149 44 P CA 1.691 64.807 63.100 0.027 0.000 0.817 44 P CB -0.115 31.642 31.700 0.096 0.000 0.785 45 H N -3.123 116.027 119.070 0.133 0.000 2.538 45 H HA 0.289 4.845 4.556 0.000 0.000 0.286 45 H C -0.104 175.424 175.328 0.333 0.000 1.035 45 H CA -0.642 55.514 56.048 0.180 0.000 1.169 45 H CB -0.783 29.074 29.762 0.159 0.000 1.417 45 H HN 0.023 nan 8.280 nan 0.000 0.567 46 F N 1.713 121.434 119.950 -0.382 0.000 2.483 46 F HA 0.251 4.778 4.527 0.000 0.000 0.329 46 F C 0.201 175.915 175.800 -0.142 0.000 1.064 46 F CA -1.827 56.041 58.000 -0.221 0.000 0.986 46 F CB 1.710 40.582 39.000 -0.213 0.000 1.218 46 F HN 0.012 nan 8.300 nan 0.000 0.484 47 D N 2.292 122.697 120.400 0.008 0.000 2.380 47 D HA 0.259 4.899 4.640 0.000 0.000 0.230 47 D C 0.034 176.327 176.300 -0.013 0.000 1.154 47 D CA 0.123 54.108 54.000 -0.026 0.000 0.859 47 D CB 0.370 41.135 40.800 -0.058 0.000 1.045 47 D HN 0.465 nan 8.370 nan 0.000 0.495 48 L N 2.754 123.951 121.223 -0.043 0.000 2.685 48 L HA 0.146 4.486 4.340 0.000 0.000 0.233 48 L C 0.915 177.774 176.870 -0.018 0.000 1.173 48 L CA -0.375 54.409 54.840 -0.094 0.000 0.961 48 L CB -0.461 41.419 42.059 -0.299 0.000 1.217 48 L HN 0.342 nan 8.230 nan 0.000 0.478 49 S N -1.702 114.000 115.700 0.004 0.000 2.589 49 S HA -0.003 4.467 4.470 0.000 0.000 0.265 49 S C 0.235 174.884 174.600 0.081 0.000 1.342 49 S CA -0.533 57.691 58.200 0.040 0.000 1.005 49 S CB 0.470 63.683 63.200 0.022 0.000 0.909 49 S HN 0.318 nan 8.310 nan 0.000 0.555 50 H N 0.336 119.421 119.070 0.024 0.000 2.964 50 H HA 0.242 4.798 4.556 0.001 0.000 0.328 50 H C 1.560 176.906 175.328 0.029 0.000 1.030 50 H CA 1.123 57.192 56.048 0.035 0.000 1.445 50 H CB -0.238 29.540 29.762 0.028 0.000 1.449 50 H HN 1.198 nan 8.280 nan 0.000 0.581 51 G N 3.797 112.323 108.800 -0.456 0.000 2.155 51 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 51 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 51 G C 0.407 175.215 174.900 -0.153 0.000 0.983 51 G CA 0.671 45.544 45.100 -0.378 0.000 0.676 51 G HN 0.980 nan 8.290 nan 0.000 0.528 52 S N -0.197 115.454 115.700 -0.082 0.000 2.558 52 S HA 0.547 5.017 4.470 0.000 0.000 0.288 52 S C 1.848 176.414 174.600 -0.058 0.000 1.318 52 S CA 0.606 58.770 58.200 -0.060 0.000 1.056 52 S CB 1.503 64.677 63.200 -0.043 0.000 0.853 52 S HN 1.788 nan 8.310 nan 0.000 0.505 53 A N 3.103 125.881 122.820 -0.071 0.000 1.902 53 A HA -0.125 4.195 4.320 0.000 0.000 0.217 53 A C 2.335 179.872 177.584 -0.078 0.000 1.181 53 A CA 1.796 53.794 52.037 -0.065 0.000 0.623 53 A CB -1.075 17.884 19.000 -0.068 0.000 0.818 53 A HN 0.961 nan 8.150 nan 0.000 0.443 54 Q N -0.632 119.069 119.800 -0.164 0.000 2.061 54 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 54 Q C 2.150 178.087 176.000 -0.104 0.000 0.984 54 Q CA 2.006 57.604 55.803 -0.342 0.000 0.846 54 Q CB -0.279 27.989 28.738 -0.783 0.000 0.902 54 Q HN 0.498 nan 8.270 nan 0.000 0.421 55 V N 1.270 121.202 119.914 0.031 0.000 2.307 55 V HA -0.268 3.852 4.120 0.000 0.000 0.245 55 V C 2.036 178.229 176.094 0.164 0.000 1.045 55 V CA 1.836 64.268 62.300 0.220 0.000 1.024 55 V CB -0.495 31.461 31.823 0.220 0.000 0.651 55 V HN 0.337 nan 8.190 nan 0.000 0.449 56 K N 0.544 120.990 120.400 0.077 0.000 2.097 56 K HA -0.103 4.217 4.320 0.000 0.000 0.206 56 K C 2.279 178.924 176.600 0.075 0.000 1.049 56 K CA 1.543 57.866 56.287 0.060 0.000 0.933 56 K CB -0.681 31.829 32.500 0.017 0.000 0.717 56 K HN 0.542 nan 8.250 nan 0.000 0.442 57 G N 1.064 109.911 108.800 0.079 0.000 2.421 57 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 57 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 57 G C 1.407 176.414 174.900 0.178 0.000 1.171 57 G CA 1.188 46.346 45.100 0.097 0.000 0.775 57 G HN 0.355 nan 8.290 nan 0.000 0.543 58 H N 0.771 119.943 119.070 0.169 0.000 2.357 58 H HA 0.033 4.589 4.556 0.000 0.000 0.301 58 H C 2.693 178.133 175.328 0.187 0.000 1.082 58 H CA 1.813 58.013 56.048 0.253 0.000 1.342 58 H CB -0.616 29.422 29.762 0.459 0.000 1.389 58 H HN 0.223 nan 8.280 nan 0.000 0.511 59 G N -0.125 108.705 108.800 0.051 0.000 2.442 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 59 G C 1.878 176.782 174.900 0.007 0.000 1.141 59 G CA 0.965 46.062 45.100 -0.005 0.000 0.763 59 G HN 0.608 nan 8.290 nan 0.000 0.554 60 A N 0.570 123.410 122.820 0.034 0.000 1.930 60 A HA 0.071 4.391 4.320 0.000 0.000 0.217 60 A C 2.318 179.932 177.584 0.049 0.000 1.175 60 A CA 1.708 53.771 52.037 0.043 0.000 0.627 60 A CB -0.228 18.796 19.000 0.040 0.000 0.815 60 A HN 0.355 nan 8.150 nan 0.000 0.443 61 K N -0.341 120.081 120.400 0.037 0.000 2.103 61 K HA -0.018 4.302 4.320 0.000 0.000 0.204 61 K C 1.908 178.526 176.600 0.030 0.000 1.052 61 K CA 1.211 57.531 56.287 0.054 0.000 0.945 61 K CB -0.326 32.238 32.500 0.106 0.000 0.722 61 K HN 0.319 nan 8.250 nan 0.000 0.443 62 V N 1.721 121.601 119.914 -0.057 0.000 2.261 62 V HA -0.262 3.858 4.120 0.000 0.000 0.246 62 V C 2.458 178.592 176.094 0.068 0.000 1.047 62 V CA 2.119 64.398 62.300 -0.034 0.000 1.015 62 V CB -0.732 31.015 31.823 -0.126 0.000 0.642 62 V HN 0.333 nan 8.190 nan 0.000 0.446 63 A N -0.004 122.882 122.820 0.112 0.000 1.908 63 A HA -0.166 4.154 4.320 0.000 0.000 0.218 63 A C 2.422 180.154 177.584 0.247 0.000 1.181 63 A CA 2.277 54.462 52.037 0.247 0.000 0.627 63 A CB -0.878 18.254 19.000 0.219 0.000 0.818 63 A HN 0.600 nan 8.150 nan 0.000 0.445 64 A N -0.241 122.673 122.820 0.157 0.000 1.933 64 A HA 0.136 4.456 4.320 0.000 0.000 0.218 64 A C 2.492 180.151 177.584 0.125 0.000 1.175 64 A CA 2.157 54.280 52.037 0.142 0.000 0.628 64 A CB -0.966 18.095 19.000 0.103 0.000 0.814 64 A HN 1.070 nan 8.150 nan 0.000 0.444 65 A N -0.235 122.645 122.820 0.100 0.000 1.873 65 A HA -0.024 4.296 4.320 0.000 0.000 0.215 65 A C 2.160 179.772 177.584 0.047 0.000 1.186 65 A CA 1.433 53.515 52.037 0.075 0.000 0.616 65 A CB -0.600 18.444 19.000 0.072 0.000 0.823 65 A HN 0.468 nan 8.150 nan 0.000 0.442 66 L N -0.656 120.583 121.223 0.027 0.000 2.083 66 L HA -0.174 4.166 4.340 0.000 0.000 0.209 66 L C 2.768 179.492 176.870 -0.243 0.000 1.083 66 L CA 1.784 56.563 54.840 -0.102 0.000 0.752 66 L CB -0.937 41.033 42.059 -0.149 0.000 0.899 66 L HN 0.359 nan 8.230 nan 0.000 0.433 67 T N -0.742 113.798 114.554 -0.024 0.000 2.746 67 T HA -0.218 4.132 4.350 0.000 0.000 0.267 67 T C 1.972 176.697 174.700 0.042 0.000 1.039 67 T CA 1.192 63.351 62.100 0.099 0.000 1.142 67 T CB -0.072 69.030 68.868 0.390 0.000 0.866 67 T HN 0.221 nan 8.240 nan 0.000 0.444 68 K N 0.888 121.339 120.400 0.085 0.000 2.026 68 K HA -0.060 4.260 4.320 0.000 0.000 0.208 68 K C 2.602 179.310 176.600 0.179 0.000 1.048 68 K CA 1.289 57.665 56.287 0.149 0.000 0.929 68 K CB -0.371 32.208 32.500 0.133 0.000 0.713 68 K HN 0.285 nan 8.250 nan 0.000 0.439 69 A N 0.826 123.706 122.820 0.101 0.000 1.892 69 A HA -0.158 4.162 4.320 0.000 0.000 0.218 69 A C 2.255 179.895 177.584 0.094 0.000 1.188 69 A CA 1.940 54.059 52.037 0.135 0.000 0.631 69 A CB -0.801 18.294 19.000 0.158 0.000 0.822 69 A HN 0.184 nan 8.150 nan 0.000 0.447 70 V N 0.179 120.037 119.914 -0.093 0.000 2.490 70 V HA -0.268 3.853 4.120 0.000 0.000 0.250 70 V C 2.259 178.271 176.094 -0.138 0.000 1.061 70 V CA 2.292 64.434 62.300 -0.264 0.000 1.064 70 V CB -0.918 30.602 31.823 -0.506 0.000 0.670 70 V HN 0.683 nan 8.190 nan 0.000 0.461 71 E N -1.048 119.091 120.200 -0.101 0.000 2.216 71 E HA -0.052 4.298 4.350 0.000 0.000 0.192 71 E C 0.826 177.193 176.600 -0.388 0.000 0.988 71 E CA 0.633 56.897 56.400 -0.227 0.000 0.834 71 E CB 0.012 29.516 29.700 -0.327 0.000 0.772 71 E HN 0.706 nan 8.360 nan 0.000 0.479 72 H N 0.271 119.339 119.070 -0.003 0.000 2.474 72 H HA 0.192 4.749 4.556 0.000 0.000 0.250 72 H C 1.054 176.390 175.328 0.013 0.000 1.307 72 H CA -0.114 55.938 56.048 0.007 0.000 1.058 72 H CB 0.385 30.154 29.762 0.013 0.000 1.693 72 H HN 0.095 nan 8.280 nan 0.000 0.552 73 L N -0.195 121.062 121.223 0.057 0.000 2.131 73 L HA -0.162 4.179 4.340 0.000 0.000 0.210 73 L C 0.939 177.848 176.870 0.064 0.000 1.092 73 L CA 1.518 56.393 54.840 0.058 0.000 0.759 73 L CB -0.017 42.037 42.059 -0.008 0.000 0.903 73 L HN 0.234 nan 8.230 nan 0.000 0.435 74 D N -0.902 119.530 120.400 0.055 0.000 2.324 74 D HA -0.064 4.576 4.640 0.000 0.000 0.235 74 D C -0.006 176.327 176.300 0.055 0.000 1.095 74 D CA 0.532 54.560 54.000 0.046 0.000 0.871 74 D CB 0.147 40.967 40.800 0.032 0.000 0.906 74 D HN 0.127 nan 8.370 nan 0.000 0.522 75 D N -0.317 120.127 120.400 0.074 0.000 3.595 75 D HA -0.003 4.637 4.640 0.000 0.000 0.253 75 D C 0.788 177.114 176.300 0.045 0.000 1.395 75 D CA -0.181 53.850 54.000 0.053 0.000 0.820 75 D CB -0.256 40.575 40.800 0.052 0.000 1.431 75 D HN -0.212 nan 8.370 nan 0.000 0.690 76 L N 1.053 122.301 121.223 0.042 0.000 2.042 76 L HA 0.053 4.393 4.340 0.000 0.000 0.210 76 L C -0.661 176.203 176.870 -0.010 0.000 1.076 76 L CA 1.724 56.579 54.840 0.025 0.000 0.749 76 L CB -1.726 40.343 42.059 0.016 0.000 0.893 76 L HN 0.325 nan 8.230 nan 0.000 0.432 77 P HA -0.098 nan 4.420 nan 0.000 0.216 77 P C 1.633 178.919 177.300 -0.024 0.000 1.150 77 P CA 1.605 64.691 63.100 -0.024 0.000 0.837 77 P CB -0.117 31.571 31.700 -0.020 0.000 0.786 78 G N -0.200 108.584 108.800 -0.027 0.000 2.396 78 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 78 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 78 G C 1.655 176.508 174.900 -0.078 0.000 1.166 78 G CA 0.712 45.785 45.100 -0.044 0.000 0.793 78 G HN 0.287 nan 8.290 nan 0.000 0.533 79 A N 0.442 123.202 122.820 -0.099 0.000 1.940 79 A HA 0.134 4.455 4.320 0.000 0.000 0.219 79 A C 2.067 179.610 177.584 -0.069 0.000 1.176 79 A CA 1.037 52.984 52.037 -0.150 0.000 0.631 79 A CB -0.268 18.678 19.000 -0.089 0.000 0.814 79 A HN 0.355 nan 8.150 nan 0.000 0.446 80 L N 0.280 121.482 121.223 -0.036 0.000 2.769 80 L HA 0.053 4.393 4.340 0.000 0.000 0.240 80 L C 2.181 179.051 176.870 -0.000 0.000 1.163 80 L CA 0.503 55.335 54.840 -0.013 0.000 0.962 80 L CB 0.034 42.079 42.059 -0.025 0.000 1.258 80 L HN 0.489 nan 8.230 nan 0.000 0.513 81 S N 0.700 116.396 115.700 -0.007 0.000 2.359 81 S HA -0.287 4.183 4.470 0.000 0.000 0.223 81 S C 1.682 176.299 174.600 0.028 0.000 1.039 81 S CA 1.804 60.008 58.200 0.007 0.000 1.042 81 S CB -0.466 62.735 63.200 0.002 0.000 0.915 81 S HN 0.686 nan 8.310 nan 0.000 0.439 82 E N 1.768 121.988 120.200 0.033 0.000 2.150 82 E HA -0.042 4.308 4.350 0.000 0.000 0.193 82 E C 2.134 178.781 176.600 0.078 0.000 0.985 82 E CA 1.009 57.440 56.400 0.051 0.000 0.814 82 E CB -0.639 29.090 29.700 0.047 0.000 0.752 82 E HN 0.522 nan 8.360 nan 0.000 0.466 83 L N 1.199 122.482 121.223 0.101 0.000 2.291 83 L HA -0.069 4.272 4.340 0.000 0.000 0.214 83 L C 2.478 179.498 176.870 0.249 0.000 1.120 83 L CA 0.570 55.532 54.840 0.202 0.000 0.799 83 L CB -0.176 42.006 42.059 0.205 0.000 0.925 83 L HN 0.116 nan 8.230 nan 0.000 0.446 84 S N -0.252 115.516 115.700 0.113 0.000 2.355 84 S HA -0.167 4.303 4.470 0.000 0.000 0.222 84 S C 1.528 176.135 174.600 0.012 0.000 1.031 84 S CA 1.298 59.536 58.200 0.064 0.000 0.993 84 S CB -0.142 63.064 63.200 0.010 0.000 0.859 84 S HN 0.453 nan 8.310 nan 0.000 0.453 85 D N 1.179 121.581 120.400 0.004 0.000 2.117 85 D HA -0.069 4.571 4.640 0.000 0.000 0.197 85 D C 1.947 178.202 176.300 -0.074 0.000 0.987 85 D CA 0.652 54.625 54.000 -0.045 0.000 0.829 85 D CB -0.432 40.448 40.800 0.132 0.000 0.961 85 D HN 0.240 nan 8.370 nan 0.000 0.460 86 L N 0.529 121.754 121.223 0.003 0.000 2.046 86 L HA -0.165 4.176 4.340 0.000 0.000 0.208 86 L C 2.038 178.814 176.870 -0.157 0.000 1.077 86 L CA 1.905 56.710 54.840 -0.059 0.000 0.747 86 L CB -0.508 41.521 42.059 -0.050 0.000 0.896 86 L HN -0.009 nan 8.230 nan 0.000 0.432 87 H N -0.675 118.393 119.070 -0.003 0.000 2.357 87 H HA 0.065 4.621 4.556 0.000 0.000 0.301 87 H C 2.185 177.381 175.328 -0.221 0.000 1.082 87 H CA 1.496 57.572 56.048 0.046 0.000 1.342 87 H CB -0.372 29.561 29.762 0.286 0.000 1.389 87 H HN 0.500 nan 8.280 nan 0.000 0.511 88 A N 0.546 123.201 122.820 -0.275 0.000 1.873 88 A HA -0.179 4.141 4.320 0.000 0.000 0.215 88 A C 1.582 178.812 177.584 -0.590 0.000 1.186 88 A CA 1.781 53.376 52.037 -0.736 0.000 0.616 88 A CB -0.311 18.319 19.000 -0.617 0.000 0.823 88 A HN 0.472 nan 8.150 nan 0.000 0.442 89 H N -1.688 117.285 119.070 -0.162 0.000 2.553 89 H HA 0.171 4.727 4.556 0.000 0.000 0.276 89 H C 1.805 177.066 175.328 -0.112 0.000 0.979 89 H CA 1.369 57.344 56.048 -0.122 0.000 1.268 89 H CB 0.256 29.975 29.762 -0.071 0.000 1.450 89 H HN 0.596 nan 8.280 nan 0.000 0.527 90 K N 0.515 120.895 120.400 -0.033 0.000 2.313 90 K HA 0.142 4.463 4.320 0.000 0.000 0.215 90 K C 1.943 178.489 176.600 -0.089 0.000 1.109 90 K CA 0.031 56.287 56.287 -0.052 0.000 0.895 90 K CB 0.336 32.805 32.500 -0.052 0.000 1.234 90 K HN -0.030 nan 8.250 nan 0.000 0.463 91 L N 0.945 122.088 121.223 -0.134 0.000 2.027 91 L HA 0.014 4.354 4.340 0.000 0.000 0.206 91 L C 0.436 177.280 176.870 -0.044 0.000 1.074 91 L CA 0.795 55.566 54.840 -0.115 0.000 0.745 91 L CB -0.311 41.615 42.059 -0.221 0.000 0.898 91 L HN 0.245 nan 8.230 nan 0.000 0.433 92 R N -0.402 120.040 120.500 -0.097 0.000 3.205 92 R HA -0.132 4.208 4.340 0.000 0.000 0.249 92 R C -0.913 175.456 176.300 0.115 0.000 0.937 92 R CA 0.005 56.036 56.100 -0.115 0.000 0.641 92 R CB -1.961 28.284 30.300 -0.091 0.000 1.114 92 R HN 0.043 nan 8.270 nan 0.000 0.451 93 V N 1.117 121.129 119.914 0.163 0.000 2.508 93 V HA 0.031 4.152 4.120 0.000 0.000 0.281 93 V C 1.097 177.357 176.094 0.276 0.000 1.041 93 V CA -0.335 61.914 62.300 -0.085 0.000 1.016 93 V CB 1.283 32.916 31.823 -0.317 0.000 0.984 93 V HN 0.302 nan 8.190 nan 0.000 0.478 94 D N 6.933 127.464 120.400 0.218 0.000 2.458 94 D HA 0.040 4.680 4.640 0.000 0.000 0.243 94 D C -1.472 174.952 176.300 0.207 0.000 1.146 94 D CA -1.219 52.937 54.000 0.259 0.000 0.877 94 D CB 1.920 42.867 40.800 0.244 0.000 1.176 94 D HN 0.246 nan 8.370 nan 0.000 0.461 95 P HA -0.214 nan 4.420 nan 0.000 0.218 95 P C 1.609 178.989 177.300 0.134 0.000 1.152 95 P CA 1.385 64.524 63.100 0.065 0.000 0.857 95 P CB -0.078 31.536 31.700 -0.143 0.000 0.787 96 V N -2.196 117.757 119.914 0.066 0.000 2.453 96 V HA -0.278 3.843 4.120 0.000 0.000 0.252 96 V C 1.918 178.005 176.094 -0.010 0.000 1.068 96 V CA 2.092 64.403 62.300 0.018 0.000 1.070 96 V CB -1.652 30.170 31.823 -0.003 0.000 0.664 96 V HN 0.097 nan 8.190 nan 0.000 0.461 97 N N 0.430 119.122 118.700 -0.013 0.000 2.272 97 N HA -0.129 4.611 4.740 0.000 0.000 0.185 97 N C 1.643 177.008 175.510 -0.242 0.000 1.014 97 N CA 2.026 54.985 53.050 -0.153 0.000 0.870 97 N CB -0.421 37.926 38.487 -0.232 0.000 0.975 97 N HN 0.615 nan 8.380 nan 0.000 0.433 98 F N 1.588 121.456 119.950 -0.135 0.000 2.171 98 F HA -0.092 4.435 4.527 0.000 0.000 0.300 98 F C 2.380 178.105 175.800 -0.124 0.000 1.090 98 F CA 1.019 58.934 58.000 -0.142 0.000 1.293 98 F CB -0.150 38.741 39.000 -0.181 0.000 1.013 98 F HN -0.112 nan 8.300 nan 0.000 0.486 99 K N 0.388 120.803 120.400 0.025 0.000 2.097 99 K HA -0.106 4.214 4.320 0.000 0.000 0.206 99 K C 1.972 178.516 176.600 -0.093 0.000 1.049 99 K CA 1.043 57.309 56.287 -0.035 0.000 0.933 99 K CB -0.436 32.020 32.500 -0.073 0.000 0.717 99 K HN 0.223 nan 8.250 nan 0.000 0.442 100 L N -0.010 121.086 121.223 -0.212 0.000 2.056 100 L HA -0.132 4.209 4.340 0.000 0.000 0.207 100 L C 2.209 179.028 176.870 -0.085 0.000 1.078 100 L CA 0.571 55.199 54.840 -0.353 0.000 0.749 100 L CB -0.502 41.215 42.059 -0.570 0.000 0.901 100 L HN 0.174 nan 8.230 nan 0.000 0.433 101 L N -0.583 120.586 121.223 -0.090 0.000 2.093 101 L HA -0.118 4.222 4.340 0.000 0.000 0.208 101 L C 2.565 179.441 176.870 0.009 0.000 1.085 101 L CA 1.611 56.420 54.840 -0.053 0.000 0.755 101 L CB -0.507 41.476 42.059 -0.126 0.000 0.904 101 L HN 0.045 nan 8.230 nan 0.000 0.435 102 S N -0.980 114.735 115.700 0.025 0.000 2.359 102 S HA -0.314 4.156 4.470 0.000 0.000 0.223 102 S C 1.942 176.605 174.600 0.106 0.000 1.039 102 S CA 1.661 59.898 58.200 0.061 0.000 1.042 102 S CB -0.640 62.593 63.200 0.055 0.000 0.915 102 S HN 0.802 nan 8.310 nan 0.000 0.439 103 H N 1.410 120.506 119.070 0.043 0.000 2.290 103 H HA -0.033 4.524 4.556 0.000 0.000 0.298 103 H C 2.240 177.616 175.328 0.081 0.000 1.087 103 H CA 2.117 58.214 56.048 0.081 0.000 1.291 103 H CB -0.644 29.178 29.762 0.099 0.000 1.369 103 H HN 0.227 nan 8.280 nan 0.000 0.492 104 S N -0.159 115.569 115.700 0.048 0.000 2.374 104 S HA -0.164 4.307 4.470 0.000 0.000 0.227 104 S C 2.118 176.669 174.600 -0.082 0.000 1.037 104 S CA 1.323 59.509 58.200 -0.023 0.000 1.024 104 S CB -0.476 62.765 63.200 0.068 0.000 0.861 104 S HN 0.363 nan 8.310 nan 0.000 0.456 105 L N 1.437 122.645 121.223 -0.025 0.000 2.072 105 L HA 0.076 4.416 4.340 0.000 0.000 0.205 105 L C 1.987 178.827 176.870 -0.050 0.000 1.079 105 L CA 1.417 56.262 54.840 0.007 0.000 0.752 105 L CB -0.496 41.617 42.059 0.090 0.000 0.906 105 L HN 0.282 nan 8.230 nan 0.000 0.436 106 L N -1.764 119.422 121.223 -0.062 0.000 2.042 106 L HA -0.233 4.107 4.340 0.000 0.000 0.210 106 L C 2.423 179.050 176.870 -0.405 0.000 1.076 106 L CA 1.100 55.860 54.840 -0.132 0.000 0.749 106 L CB -0.668 41.398 42.059 0.012 0.000 0.893 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 V N -0.512 119.173 119.914 -0.381 0.000 2.392 107 V HA -0.284 3.836 4.120 0.000 0.000 0.249 107 V C 2.513 178.381 176.094 -0.378 0.000 1.059 107 V CA 2.284 64.346 62.300 -0.397 0.000 1.051 107 V CB -0.720 30.880 31.823 -0.372 0.000 0.658 107 V HN 0.507 nan 8.190 nan 0.000 0.455 108 T N 0.295 114.669 114.554 -0.300 0.000 2.770 108 T HA -0.060 4.291 4.350 0.000 0.000 0.263 108 T C 1.895 176.372 174.700 -0.372 0.000 1.039 108 T CA 1.372 63.314 62.100 -0.263 0.000 1.142 108 T CB -0.249 68.537 68.868 -0.137 0.000 0.868 108 T HN 0.291 nan 8.240 nan 0.000 0.435 109 L N 0.927 121.919 121.223 -0.384 0.000 2.046 109 L HA -0.118 4.222 4.340 0.000 0.000 0.208 109 L C 3.123 179.618 176.870 -0.625 0.000 1.077 109 L CA 1.327 55.918 54.840 -0.415 0.000 0.747 109 L CB -0.845 41.093 42.059 -0.202 0.000 0.896 109 L HN 0.255 nan 8.230 nan 0.000 0.432 110 A N 0.385 122.598 122.820 -1.012 0.000 1.883 110 A HA -0.267 4.053 4.320 0.000 0.000 0.217 110 A C 2.542 179.837 177.584 -0.481 0.000 1.186 110 A CA 2.344 53.791 52.037 -0.984 0.000 0.624 110 A CB -0.817 17.604 19.000 -0.964 0.000 0.822 110 A HN 0.531 nan 8.150 nan 0.000 0.444 111 S N -1.568 113.848 115.700 -0.472 0.000 2.423 111 S HA -0.161 4.309 4.470 0.000 0.000 0.231 111 S C 1.738 176.015 174.600 -0.539 0.000 1.014 111 S CA 1.303 59.231 58.200 -0.453 0.000 0.965 111 S CB -0.617 62.292 63.200 -0.486 0.000 0.785 111 S HN 0.692 nan 8.310 nan 0.000 0.495 112 H N -0.102 118.751 119.070 -0.361 0.000 2.582 112 H HA 0.400 4.956 4.556 0.001 0.000 0.269 112 H C -0.251 174.952 175.328 -0.208 0.000 0.962 112 H CA 0.422 56.270 56.048 -0.333 0.000 1.230 112 H CB 0.403 29.789 29.762 -0.626 0.000 1.445 112 H HN 0.342 nan 8.280 nan 0.000 0.528 113 L N 1.525 122.694 121.223 -0.090 0.000 2.732 113 L HA 0.256 4.596 4.340 0.000 0.000 0.246 113 L C -1.823 175.063 176.870 0.027 0.000 1.407 113 L CA -1.085 53.753 54.840 -0.004 0.000 0.861 113 L CB 1.765 43.852 42.059 0.045 0.000 1.161 113 L HN -0.121 nan 8.230 nan 0.000 0.510 114 P HA -0.116 nan 4.420 nan 0.000 0.216 114 P C 1.401 178.741 177.300 0.067 0.000 1.150 114 P CA 1.211 64.322 63.100 0.019 0.000 0.843 114 P CB 0.397 32.086 31.700 -0.019 0.000 0.787 115 S N -1.172 114.559 115.700 0.052 0.000 2.458 115 S HA -0.027 4.443 4.470 0.000 0.000 0.223 115 S C 1.331 175.972 174.600 0.067 0.000 1.019 115 S CA 0.794 59.025 58.200 0.051 0.000 0.937 115 S CB -0.457 62.762 63.200 0.032 0.000 0.788 115 S HN 0.253 nan 8.310 nan 0.000 0.511 116 D N 0.021 120.476 120.400 0.093 0.000 2.346 116 D HA 0.081 4.721 4.640 0.000 0.000 0.206 116 D C 0.055 176.436 176.300 0.134 0.000 1.001 116 D CA 0.226 54.283 54.000 0.097 0.000 0.871 116 D CB 0.024 40.879 40.800 0.090 0.000 0.943 116 D HN 0.293 nan 8.370 nan 0.000 0.518 117 F N 3.368 123.321 119.950 0.005 0.000 2.666 117 F HA 0.048 4.575 4.527 0.000 0.000 0.362 117 F C 0.995 176.814 175.800 0.032 0.000 1.190 117 F CA -0.481 57.524 58.000 0.007 0.000 1.328 117 F CB -0.571 38.407 39.000 -0.037 0.000 1.682 117 F HN -0.274 nan 8.300 nan 0.000 0.623 118 T N 0.362 114.847 114.554 -0.114 0.000 2.813 118 T HA 0.178 4.528 4.350 0.000 0.000 0.297 118 T C -1.490 173.104 174.700 -0.177 0.000 1.036 118 T CA -1.431 60.615 62.100 -0.091 0.000 1.044 118 T CB 1.210 70.048 68.868 -0.049 0.000 0.993 118 T HN 0.113 nan 8.240 nan 0.000 0.535 119 P HA -0.069 nan 4.420 nan 0.000 0.215 119 P C 1.673 178.907 177.300 -0.110 0.000 1.157 119 P CA 1.721 64.775 63.100 -0.077 0.000 0.874 119 P CB -0.331 31.343 31.700 -0.044 0.000 0.790 120 A N -0.894 121.872 122.820 -0.089 0.000 1.969 120 A HA -0.126 4.194 4.320 0.000 0.000 0.218 120 A C 2.308 179.841 177.584 -0.084 0.000 1.169 120 A CA 1.565 53.558 52.037 -0.074 0.000 0.635 120 A CB -1.593 17.378 19.000 -0.048 0.000 0.810 120 A HN 0.052 nan 8.150 nan 0.000 0.445 121 V N -0.799 119.037 119.914 -0.131 0.000 2.453 121 V HA -0.241 3.880 4.120 0.000 0.000 0.247 121 V C 2.328 178.307 176.094 -0.192 0.000 1.048 121 V CA 2.050 64.266 62.300 -0.139 0.000 1.049 121 V CB -0.981 30.757 31.823 -0.140 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.472 119.202 119.070 -0.568 0.000 2.289 122 H HA -0.229 4.327 4.556 0.000 0.000 0.296 122 H C 2.261 177.498 175.328 -0.153 0.000 1.091 122 H CA 1.687 57.376 56.048 -0.598 0.000 1.274 122 H CB 0.063 29.467 29.762 -0.596 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N -0.027 122.779 122.820 -0.024 0.000 1.902 123 A HA -0.169 4.152 4.320 0.000 0.000 0.217 123 A C 2.572 180.177 177.584 0.035 0.000 1.181 123 A CA 1.860 53.874 52.037 -0.039 0.000 0.623 123 A CB -0.684 18.265 19.000 -0.084 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.318 115.403 115.700 0.035 0.000 2.406 124 S HA 0.018 4.488 4.470 0.000 0.000 0.228 124 S C 1.795 176.482 174.600 0.145 0.000 1.020 124 S CA 1.066 59.305 58.200 0.065 0.000 0.965 124 S CB -0.333 62.884 63.200 0.029 0.000 0.798 124 S HN 0.498 nan 8.310 nan 0.000 0.488 125 L N 1.427 122.757 121.223 0.178 0.000 2.027 125 L HA -0.117 4.223 4.340 0.000 0.000 0.206 125 L C 2.551 179.602 176.870 0.303 0.000 1.074 125 L CA 1.370 56.389 54.840 0.299 0.000 0.745 125 L CB -0.594 41.661 42.059 0.326 0.000 0.898 125 L HN 0.367 nan 8.230 nan 0.000 0.433 126 D N 0.571 121.125 120.400 0.256 0.000 2.104 126 D HA -0.223 4.417 4.640 0.000 0.000 0.194 126 D C 1.999 178.376 176.300 0.129 0.000 0.994 126 D CA 1.450 55.574 54.000 0.206 0.000 0.830 126 D CB 0.219 41.148 40.800 0.214 0.000 0.959 126 D HN 0.288 nan 8.370 nan 0.000 0.452 127 K N -0.440 120.031 120.400 0.119 0.000 2.057 127 K HA -0.140 4.180 4.320 0.000 0.000 0.206 127 K C 2.174 178.833 176.600 0.099 0.000 1.050 127 K CA 0.870 57.206 56.287 0.083 0.000 0.935 127 K CB -0.353 32.190 32.500 0.072 0.000 0.715 127 K HN 0.185 nan 8.250 nan 0.000 0.439 128 F N 1.689 121.646 119.950 0.012 0.000 2.102 128 F HA -0.190 4.337 4.527 0.000 0.000 0.298 128 F C 1.753 177.542 175.800 -0.019 0.000 1.105 128 F CA 1.097 59.090 58.000 -0.011 0.000 1.239 128 F CB -0.305 38.686 39.000 -0.015 0.000 0.991 128 F HN -0.151 nan 8.300 nan 0.000 0.474 129 L N 0.889 121.951 121.223 -0.269 0.000 2.083 129 L HA -0.089 4.251 4.340 0.000 0.000 0.209 129 L C 2.743 179.468 176.870 -0.243 0.000 1.083 129 L CA 1.835 56.461 54.840 -0.357 0.000 0.752 129 L CB -1.911 40.103 42.059 -0.074 0.000 0.899 129 L HN 0.330 nan 8.230 nan 0.000 0.433 130 A N -0.871 121.873 122.820 -0.126 0.000 1.902 130 A HA -0.275 4.045 4.320 0.000 0.000 0.217 130 A C 2.240 179.732 177.584 -0.154 0.000 1.181 130 A CA 2.008 53.983 52.037 -0.104 0.000 0.623 130 A CB -0.893 18.077 19.000 -0.050 0.000 0.818 130 A HN 0.578 nan 8.150 nan 0.000 0.443 131 N N -0.531 118.074 118.700 -0.158 0.000 2.120 131 N HA -0.141 4.599 4.740 0.000 0.000 0.188 131 N C 1.589 176.965 175.510 -0.222 0.000 1.024 131 N CA 1.424 54.383 53.050 -0.152 0.000 0.852 131 N CB -0.125 38.313 38.487 -0.081 0.000 1.003 131 N HN 0.199 nan 8.380 nan 0.000 0.424 132 V N 0.076 119.784 119.914 -0.344 0.000 2.343 132 V HA -0.210 3.910 4.120 0.000 0.000 0.247 132 V C 2.225 178.140 176.094 -0.298 0.000 1.051 132 V CA 1.648 63.734 62.300 -0.357 0.000 1.036 132 V CB -0.547 30.947 31.823 -0.549 0.000 0.654 132 V HN 0.337 nan 8.190 nan 0.000 0.451 133 S N -0.499 115.029 115.700 -0.286 0.000 2.368 133 S HA -0.214 4.257 4.470 0.000 0.000 0.225 133 S C 2.072 176.371 174.600 -0.501 0.000 1.030 133 S CA 2.002 59.978 58.200 -0.372 0.000 0.999 133 S CB -0.411 62.666 63.200 -0.205 0.000 0.844 133 S HN 0.691 nan 8.310 nan 0.000 0.459 134 T N 1.916 116.271 114.554 -0.332 0.000 2.746 134 T HA -0.044 4.306 4.350 0.000 0.000 0.267 134 T C 1.931 176.465 174.700 -0.276 0.000 1.039 134 T CA 1.183 63.110 62.100 -0.288 0.000 1.142 134 T CB -0.349 68.407 68.868 -0.186 0.000 0.866 134 T HN 0.190 nan 8.240 nan 0.000 0.444 135 V N 1.555 121.326 119.914 -0.238 0.000 2.358 135 V HA -0.069 4.052 4.120 0.000 0.000 0.246 135 V C 2.471 178.435 176.094 -0.216 0.000 1.047 135 V CA 1.333 63.523 62.300 -0.183 0.000 1.035 135 V CB -0.634 31.107 31.823 -0.136 0.000 0.658 135 V HN 0.449 nan 8.190 nan 0.000 0.452 136 L N 0.718 121.750 121.223 -0.319 0.000 2.191 136 L HA -0.116 4.224 4.340 0.000 0.000 0.212 136 L C 2.310 178.959 176.870 -0.367 0.000 1.103 136 L CA 1.978 56.613 54.840 -0.341 0.000 0.769 136 L CB -0.752 41.014 42.059 -0.490 0.000 0.908 136 L HN 0.611 nan 8.230 nan 0.000 0.438 137 T N -5.278 108.928 114.554 -0.580 0.000 3.092 137 T HA 0.035 4.385 4.350 0.000 0.000 0.258 137 T C 1.692 176.192 174.700 -0.334 0.000 1.031 137 T CA 0.376 62.032 62.100 -0.741 0.000 0.925 137 T CB 0.126 68.299 68.868 -1.158 0.000 1.036 137 T HN 0.297 nan 8.240 nan 0.000 0.544 138 S N 1.951 117.541 115.700 -0.183 0.000 2.474 138 S HA 0.006 4.476 4.470 0.000 0.000 0.235 138 S C 1.465 176.064 174.600 -0.001 0.000 0.997 138 S CA 0.277 58.421 58.200 -0.093 0.000 0.949 138 S CB -0.467 62.682 63.200 -0.085 0.000 0.766 138 S HN 0.626 nan 8.310 nan 0.000 0.517 139 K N -0.428 120.008 120.400 0.060 0.000 2.440 139 K HA 0.263 4.583 4.320 0.000 0.000 0.206 139 K C 0.194 176.856 176.600 0.103 0.000 1.025 139 K CA -0.262 56.061 56.287 0.061 0.000 1.135 139 K CB 0.017 32.513 32.500 -0.007 0.000 0.856 139 K HN 0.226 nan 8.250 nan 0.000 0.502 140 Y N 2.145 122.396 120.300 -0.083 0.000 2.352 140 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 140 Y C 1.034 176.931 175.900 -0.005 0.000 1.136 140 Y CA 0.793 58.861 58.100 -0.053 0.000 1.227 140 Y CB 0.100 38.527 38.460 -0.055 0.000 0.991 140 Y HN 0.153 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.154 56.100 0.090 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535