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 3frv_1_A DATA FIRST_RESID 8 DATA SEQUENCE QEKPPKELVN EWSLKIRKEM RVVDRQIRDI QREEEKVKRS VKDAAKKGQK DATA SEQUENCE DVCIVLAKEM IRSRKAVSKL YASKAHMNSV LMGMKNQLAV LRVAGSLQKS DATA SEQUENCE TEVMKAMQSL VKIPEIQATM RELSKEMMKA GII 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 8 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 E N 0.799 120.998 120.200 -0.001 0.000 3.554 9 E HA 0.235 4.584 4.350 -0.001 0.000 0.286 9 E C -0.951 175.646 176.600 -0.005 0.000 1.173 9 E CA -0.257 56.140 56.400 -0.004 0.000 1.117 9 E CB 0.071 29.769 29.700 -0.004 0.000 1.323 9 E HN 0.500 nan 8.360 nan 0.000 0.394 10 K N 0.919 121.316 120.400 -0.005 0.000 2.107 10 K HA 0.408 4.727 4.320 -0.001 0.000 0.251 10 K C -2.328 174.261 176.600 -0.019 0.000 1.012 10 K CA -1.675 54.608 56.287 -0.007 0.000 0.920 10 K CB 0.192 32.691 32.500 -0.001 0.000 1.033 10 K HN 0.174 nan 8.250 nan 0.000 0.478 11 P HA 0.244 nan 4.420 nan 0.000 0.275 11 P C -2.422 174.842 177.300 -0.060 0.000 1.227 11 P CA -1.153 61.915 63.100 -0.054 0.000 0.781 11 P CB -0.141 31.511 31.700 -0.080 0.000 0.906 12 P HA 0.050 nan 4.420 nan 0.000 0.271 12 P C -0.024 177.221 177.300 -0.091 0.000 1.244 12 P CA -0.229 62.836 63.100 -0.059 0.000 0.793 12 P CB 0.239 31.908 31.700 -0.053 0.000 0.984 13 K N 1.373 121.726 120.400 -0.078 0.000 3.271 13 K HA -0.109 4.210 4.320 -0.001 0.000 0.281 13 K C 0.597 177.107 176.600 -0.151 0.000 1.000 13 K CA 0.676 56.899 56.287 -0.106 0.000 1.087 13 K CB -1.137 31.334 32.500 -0.048 0.000 1.214 13 K HN 0.631 nan 8.250 nan 0.000 0.313 14 E N -0.755 119.328 120.200 -0.195 0.000 2.526 14 E HA 0.020 4.369 4.350 -0.001 0.000 0.208 14 E C 1.013 177.388 176.600 -0.375 0.000 0.997 14 E CA -0.245 56.026 56.400 -0.214 0.000 0.961 14 E CB 0.011 29.622 29.700 -0.149 0.000 1.030 14 E HN 0.010 nan 8.360 nan 0.000 0.483 15 L N 0.836 121.750 121.223 -0.516 0.000 2.197 15 L HA -0.191 4.148 4.340 -0.001 0.000 0.215 15 L C 2.145 178.103 176.870 -1.520 0.000 1.095 15 L CA 1.146 55.373 54.840 -1.022 0.000 0.764 15 L CB -0.547 40.890 42.059 -1.036 0.000 0.897 15 L HN 0.192 nan 8.230 nan 0.000 0.436 16 V N -0.617 118.795 119.914 -0.837 0.000 2.323 16 V HA -0.221 3.898 4.120 -0.001 0.000 0.244 16 V C 2.263 178.232 176.094 -0.208 0.000 1.041 16 V CA 1.551 63.621 62.300 -0.382 0.000 1.025 16 V CB -0.593 31.183 31.823 -0.079 0.000 0.656 16 V HN 0.482 nan 8.190 nan 0.000 0.451 17 N N 0.217 118.794 118.700 -0.206 0.000 2.166 17 N HA -0.210 4.529 4.740 -0.001 0.000 0.186 17 N C 1.880 177.323 175.510 -0.112 0.000 1.019 17 N CA 1.764 54.746 53.050 -0.113 0.000 0.856 17 N CB -0.249 38.181 38.487 -0.094 0.000 0.993 17 N HN 0.723 nan 8.380 nan 0.000 0.426 18 E N 0.235 120.300 120.200 -0.226 0.000 2.023 18 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 18 E C 1.503 178.092 176.600 -0.017 0.000 1.003 18 E CA 1.219 57.519 56.400 -0.167 0.000 0.809 18 E CB -0.141 29.396 29.700 -0.271 0.000 0.755 18 E HN 0.323 nan 8.360 nan 0.000 0.449 19 W N 0.880 122.182 121.300 0.004 0.000 2.350 19 W HA -0.070 4.591 4.660 0.001 0.000 0.289 19 W C 2.490 179.013 176.519 0.007 0.000 1.215 19 W CA 0.924 58.272 57.345 0.005 0.000 1.236 19 W CB -1.211 28.252 29.460 0.005 0.000 1.130 19 W HN 0.155 nan 8.180 nan 0.000 0.541 20 S N 0.978 116.800 115.700 0.203 0.000 2.356 20 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 20 S C 2.035 176.689 174.600 0.090 0.000 1.032 20 S CA 1.271 59.547 58.200 0.126 0.000 1.005 20 S CB -0.736 62.509 63.200 0.075 0.000 0.867 20 S HN 0.157 nan 8.310 nan 0.000 0.449 21 L N 1.353 122.615 121.223 0.065 0.000 1.990 21 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 21 L C 2.517 179.424 176.870 0.062 0.000 1.072 21 L CA 1.507 56.376 54.840 0.048 0.000 0.755 21 L CB -0.579 41.496 42.059 0.027 0.000 0.889 21 L HN 0.288 nan 8.230 nan 0.000 0.432 22 K N -0.225 120.227 120.400 0.087 0.000 2.032 22 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 22 K C 2.049 178.692 176.600 0.072 0.000 1.048 22 K CA 1.221 57.558 56.287 0.084 0.000 0.927 22 K CB -0.239 32.328 32.500 0.113 0.000 0.712 22 K HN 0.172 nan 8.250 nan 0.000 0.441 23 I N 1.272 121.894 120.570 0.087 0.000 2.264 23 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 23 I C 2.456 178.604 176.117 0.053 0.000 1.111 23 I CA 1.367 62.707 61.300 0.067 0.000 1.382 23 I CB -0.735 37.312 38.000 0.078 0.000 1.060 23 I HN 0.140 nan 8.210 nan 0.000 0.418 24 R N 1.545 122.077 120.500 0.054 0.000 2.066 24 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 24 R C 2.308 178.628 176.300 0.033 0.000 1.131 24 R CA 1.678 57.803 56.100 0.041 0.000 0.955 24 R CB -0.556 29.767 30.300 0.039 0.000 0.851 24 R HN 0.289 nan 8.270 nan 0.000 0.432 25 K N 0.487 120.907 120.400 0.033 0.000 2.015 25 K HA -0.225 4.094 4.320 -0.001 0.000 0.216 25 K C 1.516 178.129 176.600 0.022 0.000 1.052 25 K CA 2.044 58.346 56.287 0.026 0.000 0.937 25 K CB -0.244 32.273 32.500 0.028 0.000 0.719 25 K HN 0.142 nan 8.250 nan 0.000 0.446 26 E N 0.370 120.585 120.200 0.025 0.000 2.219 26 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 26 E C 1.995 178.604 176.600 0.015 0.000 0.998 26 E CA 1.371 57.782 56.400 0.019 0.000 0.818 26 E CB -0.190 29.523 29.700 0.022 0.000 0.741 26 E HN 0.548 nan 8.360 nan 0.000 0.477 27 M N -0.340 119.272 119.600 0.020 0.000 2.288 27 M HA -0.045 4.434 4.480 -0.001 0.000 0.266 27 M C 2.214 178.519 176.300 0.008 0.000 1.072 27 M CA 0.951 56.261 55.300 0.017 0.000 1.132 27 M CB -0.076 32.541 32.600 0.028 0.000 1.386 27 M HN -0.034 nan 8.290 nan 0.000 0.432 28 R N -0.141 120.365 120.500 0.010 0.000 2.081 28 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 28 R C 2.173 178.470 176.300 -0.005 0.000 1.131 28 R CA 1.235 57.337 56.100 0.004 0.000 0.960 28 R CB -0.808 29.497 30.300 0.007 0.000 0.856 28 R HN 0.206 nan 8.270 nan 0.000 0.436 29 V N 0.771 120.683 119.914 -0.004 0.000 2.219 29 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 29 V C 2.425 178.505 176.094 -0.024 0.000 1.053 29 V CA 2.009 64.303 62.300 -0.010 0.000 1.009 29 V CB -0.520 31.300 31.823 -0.005 0.000 0.636 29 V HN 0.136 nan 8.190 nan 0.000 0.445 30 V N 0.167 120.064 119.914 -0.027 0.000 2.250 30 V HA -0.375 3.744 4.120 -0.001 0.000 0.250 30 V C 2.344 178.388 176.094 -0.083 0.000 1.060 30 V CA 2.510 64.777 62.300 -0.055 0.000 1.030 30 V CB -0.797 30.997 31.823 -0.049 0.000 0.643 30 V HN 0.632 nan 8.190 nan 0.000 0.445 31 D N -0.652 119.712 120.400 -0.060 0.000 2.126 31 D HA -0.239 4.400 4.640 -0.001 0.000 0.190 31 D C 2.310 178.574 176.300 -0.061 0.000 1.001 31 D CA 1.765 55.729 54.000 -0.060 0.000 0.841 31 D CB -0.373 40.416 40.800 -0.019 0.000 0.949 31 D HN 0.318 nan 8.370 nan 0.000 0.446 32 R N 0.899 121.375 120.500 -0.040 0.000 2.112 32 R HA -0.216 4.123 4.340 -0.001 0.000 0.242 32 R C 2.186 178.460 176.300 -0.044 0.000 1.137 32 R CA 1.810 57.890 56.100 -0.033 0.000 0.944 32 R CB -0.319 29.968 30.300 -0.022 0.000 0.857 32 R HN 0.338 nan 8.270 nan 0.000 0.435 33 Q N -0.090 119.678 119.800 -0.054 0.000 2.124 33 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 33 Q C 2.313 178.264 176.000 -0.082 0.000 0.977 33 Q CA 1.710 57.478 55.803 -0.059 0.000 0.850 33 Q CB -0.126 28.578 28.738 -0.057 0.000 0.901 33 Q HN 0.446 nan 8.270 nan 0.000 0.429 34 I N 0.372 120.866 120.570 -0.127 0.000 2.113 34 I HA -0.313 3.857 4.170 -0.001 0.000 0.238 34 I C 2.649 178.709 176.117 -0.094 0.000 1.070 34 I CA 1.188 62.387 61.300 -0.168 0.000 1.332 34 I CB -0.320 37.482 38.000 -0.330 0.000 1.044 34 I HN 0.166 nan 8.210 nan 0.000 0.402 35 R N 0.936 121.394 120.500 -0.069 0.000 2.112 35 R HA -0.253 4.086 4.340 -0.001 0.000 0.242 35 R C 1.964 178.248 176.300 -0.027 0.000 1.137 35 R CA 2.488 58.568 56.100 -0.033 0.000 0.944 35 R CB -0.306 29.980 30.300 -0.023 0.000 0.857 35 R HN 0.362 nan 8.270 nan 0.000 0.435 36 D N 0.171 120.553 120.400 -0.030 0.000 2.104 36 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 36 D C 1.952 178.240 176.300 -0.021 0.000 0.994 36 D CA 1.437 55.424 54.000 -0.022 0.000 0.830 36 D CB -0.301 40.486 40.800 -0.021 0.000 0.959 36 D HN 0.343 nan 8.370 nan 0.000 0.452 37 I N 1.047 121.600 120.570 -0.029 0.000 2.208 37 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 37 I C 2.513 178.622 176.117 -0.014 0.000 1.097 37 I CA 1.013 62.299 61.300 -0.023 0.000 1.363 37 I CB -0.251 37.730 38.000 -0.031 0.000 1.051 37 I HN 0.011 nan 8.210 nan 0.000 0.413 38 Q N 0.486 120.277 119.800 -0.014 0.000 2.030 38 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 38 Q C 2.331 178.332 176.000 0.001 0.000 0.986 38 Q CA 1.690 57.493 55.803 -0.001 0.000 0.843 38 Q CB -0.573 28.168 28.738 0.005 0.000 0.904 38 Q HN 0.482 nan 8.270 nan 0.000 0.420 39 R N 0.767 121.265 120.500 -0.003 0.000 2.117 39 R HA -0.173 4.167 4.340 -0.001 0.000 0.243 39 R C 1.966 178.265 176.300 -0.001 0.000 1.143 39 R CA 1.572 57.671 56.100 -0.001 0.000 0.968 39 R CB 0.066 30.364 30.300 -0.004 0.000 0.863 39 R HN 0.368 nan 8.270 nan 0.000 0.444 40 E N -0.461 119.737 120.200 -0.003 0.000 2.216 40 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 40 E C 1.709 178.309 176.600 -0.000 0.000 0.988 40 E CA 0.777 57.175 56.400 -0.003 0.000 0.834 40 E CB 0.135 29.832 29.700 -0.005 0.000 0.772 40 E HN 0.459 nan 8.360 nan 0.000 0.479 41 E N 1.030 121.230 120.200 0.001 0.000 2.150 41 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 41 E C 1.793 178.396 176.600 0.005 0.000 0.985 41 E CA 0.783 57.186 56.400 0.004 0.000 0.814 41 E CB 0.024 29.728 29.700 0.007 0.000 0.752 41 E HN 0.292 nan 8.360 nan 0.000 0.466 42 E N 1.096 121.298 120.200 0.005 0.000 2.070 42 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 42 E C 1.971 178.573 176.600 0.003 0.000 1.004 42 E CA 1.380 57.783 56.400 0.005 0.000 0.805 42 E CB 0.005 29.707 29.700 0.004 0.000 0.744 42 E HN 0.145 nan 8.360 nan 0.000 0.451 43 K N 0.354 120.755 120.400 0.002 0.000 1.985 43 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 43 K C 2.229 178.830 176.600 0.002 0.000 1.047 43 K CA 1.341 57.629 56.287 0.002 0.000 0.932 43 K CB -0.364 32.137 32.500 0.001 0.000 0.716 43 K HN -0.046 nan 8.250 nan 0.000 0.439 44 V N 2.469 122.385 119.914 0.002 0.000 2.370 44 V HA -0.339 3.780 4.120 -0.001 0.000 0.252 44 V C 2.408 178.504 176.094 0.003 0.000 1.068 44 V CA 1.949 64.250 62.300 0.002 0.000 1.061 44 V CB -0.577 31.247 31.823 0.002 0.000 0.656 44 V HN 0.389 nan 8.190 nan 0.000 0.455 45 K N 0.399 120.801 120.400 0.003 0.000 1.978 45 K HA -0.240 4.080 4.320 -0.001 0.000 0.214 45 K C 2.395 178.997 176.600 0.003 0.000 1.049 45 K CA 1.933 58.222 56.287 0.004 0.000 0.939 45 K CB -0.250 32.253 32.500 0.005 0.000 0.721 45 K HN 0.386 nan 8.250 nan 0.000 0.441 46 R N 0.534 121.035 120.500 0.003 0.000 2.113 46 R HA -0.158 4.181 4.340 -0.001 0.000 0.244 46 R C 2.569 178.870 176.300 0.002 0.000 1.142 46 R CA 2.060 58.161 56.100 0.002 0.000 0.953 46 R CB -0.612 29.689 30.300 0.002 0.000 0.860 46 R HN 0.221 nan 8.270 nan 0.000 0.438 47 S N 0.543 116.244 115.700 0.002 0.000 2.359 47 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 47 S C 2.202 176.803 174.600 0.002 0.000 1.039 47 S CA 1.594 59.795 58.200 0.002 0.000 1.042 47 S CB -0.341 62.859 63.200 0.001 0.000 0.915 47 S HN 0.104 nan 8.310 nan 0.000 0.439 48 V N 2.234 122.150 119.914 0.002 0.000 2.332 48 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 48 V C 2.334 178.429 176.094 0.002 0.000 1.055 48 V CA 1.644 63.945 62.300 0.002 0.000 1.038 48 V CB -0.661 31.163 31.823 0.003 0.000 0.651 48 V HN 0.425 nan 8.190 nan 0.000 0.450 49 K N -0.102 120.299 120.400 0.002 0.000 1.977 49 K HA -0.227 4.092 4.320 -0.001 0.000 0.218 49 K C 2.002 178.603 176.600 0.002 0.000 1.051 49 K CA 2.000 58.288 56.287 0.002 0.000 0.953 49 K CB -0.621 31.880 32.500 0.002 0.000 0.727 49 K HN 0.477 nan 8.250 nan 0.000 0.445 50 D N 0.504 120.905 120.400 0.001 0.000 2.157 50 D HA -0.226 4.413 4.640 -0.001 0.000 0.191 50 D C 1.815 178.116 176.300 0.001 0.000 1.004 50 D CA 1.767 55.768 54.000 0.001 0.000 0.854 50 D CB -0.136 40.665 40.800 0.001 0.000 0.936 50 D HN 0.312 nan 8.370 nan 0.000 0.446 51 A N 0.918 123.739 122.820 0.001 0.000 2.015 51 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 51 A C 2.298 179.882 177.584 0.001 0.000 1.163 51 A CA 1.871 53.909 52.037 0.001 0.000 0.646 51 A CB -0.357 18.643 19.000 0.001 0.000 0.806 51 A HN 0.273 nan 8.150 nan 0.000 0.448 52 A N -0.009 122.812 122.820 0.001 0.000 1.854 52 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 52 A C 2.079 179.663 177.584 0.001 0.000 1.192 52 A CA 1.571 53.609 52.037 0.001 0.000 0.611 52 A CB -0.459 18.542 19.000 0.001 0.000 0.832 52 A HN 0.449 nan 8.150 nan 0.000 0.442 53 K N -0.155 120.246 120.400 0.001 0.000 2.160 53 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 53 K C 1.369 177.970 176.600 0.001 0.000 1.047 53 K CA 1.681 57.968 56.287 0.001 0.000 0.930 53 K CB -0.154 32.346 32.500 0.001 0.000 0.720 53 K HN 0.387 nan 8.250 nan 0.000 0.450 54 K N -0.654 119.746 120.400 0.001 0.000 2.417 54 K HA 0.052 4.371 4.320 -0.001 0.000 0.196 54 K C 0.746 177.346 176.600 0.001 0.000 1.023 54 K CA 0.426 56.714 56.287 0.001 0.000 1.122 54 K CB 0.758 33.258 32.500 0.001 0.000 0.850 54 K HN 0.330 nan 8.250 nan 0.000 0.521 55 G N 1.844 110.644 108.800 0.001 0.000 2.168 55 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.263 55 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.263 55 G C -0.019 174.882 174.900 0.001 0.000 0.977 55 G CA 0.046 45.146 45.100 0.001 0.000 0.659 55 G HN 0.429 nan 8.290 nan 0.000 0.533 56 Q N 0.500 120.301 119.800 0.001 0.000 2.962 56 Q HA 0.271 4.610 4.340 -0.001 0.000 0.251 56 Q C 1.866 177.867 176.000 0.001 0.000 1.380 56 Q CA 0.051 55.855 55.803 0.001 0.000 0.926 56 Q CB 0.153 28.892 28.738 0.001 0.000 1.704 56 Q HN 0.536 nan 8.270 nan 0.000 0.563 57 K N 0.882 121.283 120.400 0.001 0.000 2.020 57 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 57 K C 0.901 177.501 176.600 0.001 0.000 1.050 57 K CA 1.541 57.829 56.287 0.001 0.000 0.929 57 K CB 0.028 32.529 32.500 0.001 0.000 0.714 57 K HN 0.533 nan 8.250 nan 0.000 0.443 58 D N 0.687 121.088 120.400 0.001 0.000 2.228 58 D HA -0.129 4.510 4.640 -0.001 0.000 0.203 58 D C 1.965 178.266 176.300 0.001 0.000 0.988 58 D CA 1.033 55.034 54.000 0.001 0.000 0.864 58 D CB -0.030 40.771 40.800 0.001 0.000 0.928 58 D HN 0.036 nan 8.370 nan 0.000 0.469 59 V N 0.555 120.470 119.914 0.001 0.000 2.446 59 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 59 V C 2.754 178.849 176.094 0.001 0.000 1.039 59 V CA 0.778 63.079 62.300 0.001 0.000 1.045 59 V CB -0.367 31.456 31.823 0.001 0.000 0.681 59 V HN 0.266 nan 8.190 nan 0.000 0.459 60 C N 0.209 119.509 119.300 0.001 0.000 2.393 60 C HA -0.212 4.247 4.460 -0.001 0.000 0.276 60 C C 2.608 177.599 174.990 0.002 0.000 1.215 60 C CA 1.263 60.282 59.018 0.002 0.000 1.743 60 C CB -0.951 26.791 27.740 0.002 0.000 2.044 60 C HN 0.507 nan 8.230 nan 0.000 0.464 61 I N 0.343 120.914 120.570 0.002 0.000 2.113 61 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 61 I C 2.395 178.513 176.117 0.002 0.000 1.057 61 I CA 1.942 63.243 61.300 0.002 0.000 1.314 61 I CB -0.672 37.329 38.000 0.002 0.000 1.022 61 I HN 0.212 nan 8.210 nan 0.000 0.408 62 V N 0.667 120.582 119.914 0.002 0.000 2.379 62 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 62 V C 2.332 178.427 176.094 0.002 0.000 1.044 62 V CA 1.372 63.673 62.300 0.002 0.000 1.036 62 V CB -0.389 31.435 31.823 0.001 0.000 0.664 62 V HN 0.358 nan 8.190 nan 0.000 0.453 63 L N 0.164 121.388 121.223 0.002 0.000 2.129 63 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 63 L C 2.699 179.571 176.870 0.003 0.000 1.087 63 L CA 1.451 56.292 54.840 0.002 0.000 0.757 63 L CB -0.766 41.295 42.059 0.002 0.000 0.896 63 L HN 0.393 nan 8.230 nan 0.000 0.434 64 A N 0.368 123.189 122.820 0.003 0.000 1.851 64 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 64 A C 2.281 179.867 177.584 0.004 0.000 1.195 64 A CA 1.783 53.822 52.037 0.003 0.000 0.622 64 A CB -0.426 18.576 19.000 0.003 0.000 0.831 64 A HN 0.321 nan 8.150 nan 0.000 0.444 65 K N -0.682 119.720 120.400 0.003 0.000 2.218 65 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 65 K C 1.950 178.552 176.600 0.003 0.000 1.046 65 K CA 1.507 57.796 56.287 0.003 0.000 0.933 65 K CB -0.092 32.410 32.500 0.003 0.000 0.728 65 K HN 0.544 nan 8.250 nan 0.000 0.454 66 E N 1.291 121.493 120.200 0.003 0.000 2.072 66 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 66 E C 1.902 178.504 176.600 0.003 0.000 0.985 66 E CA 1.130 57.531 56.400 0.002 0.000 0.801 66 E CB -0.061 29.640 29.700 0.002 0.000 0.750 66 E HN 0.087 nan 8.360 nan 0.000 0.452 67 M N 0.538 120.140 119.600 0.004 0.000 2.086 67 M HA -0.049 4.430 4.480 -0.001 0.000 0.261 67 M C 2.090 178.395 176.300 0.007 0.000 1.067 67 M CA 1.511 56.815 55.300 0.006 0.000 1.116 67 M CB -0.415 32.188 32.600 0.006 0.000 1.348 67 M HN 0.416 nan 8.290 nan 0.000 0.407 68 I N -2.057 118.518 120.570 0.007 0.000 2.226 68 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 68 I C 2.010 178.132 176.117 0.009 0.000 1.100 68 I CA 1.601 62.906 61.300 0.008 0.000 1.374 68 I CB -0.834 37.170 38.000 0.007 0.000 1.057 68 I HN 0.233 nan 8.210 nan 0.000 0.413 69 R N 1.375 121.879 120.500 0.006 0.000 2.096 69 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 69 R C 2.582 178.885 176.300 0.005 0.000 1.127 69 R CA 1.694 57.797 56.100 0.005 0.000 0.968 69 R CB -0.394 29.908 30.300 0.003 0.000 0.861 69 R HN 0.466 nan 8.270 nan 0.000 0.440 70 S N 0.744 116.447 115.700 0.004 0.000 2.351 70 S HA -0.202 4.267 4.470 -0.001 0.000 0.220 70 S C 1.845 176.450 174.600 0.008 0.000 1.035 70 S CA 1.320 59.522 58.200 0.003 0.000 1.031 70 S CB -0.311 62.891 63.200 0.004 0.000 0.928 70 S HN 0.349 nan 8.310 nan 0.000 0.433 71 R N 1.472 121.981 120.500 0.015 0.000 2.112 71 R HA -0.182 4.157 4.340 -0.001 0.000 0.242 71 R C 2.149 178.467 176.300 0.029 0.000 1.137 71 R CA 1.854 57.970 56.100 0.026 0.000 0.944 71 R CB -0.257 30.057 30.300 0.024 0.000 0.857 71 R HN 0.308 nan 8.270 nan 0.000 0.435 72 K N -0.323 120.090 120.400 0.022 0.000 2.103 72 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 72 K C 2.096 178.707 176.600 0.018 0.000 1.048 72 K CA 1.369 57.669 56.287 0.022 0.000 0.930 72 K CB -0.176 32.333 32.500 0.016 0.000 0.716 72 K HN 0.313 nan 8.250 nan 0.000 0.444 73 A N 0.917 123.742 122.820 0.008 0.000 1.940 73 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 73 A C 2.334 179.908 177.584 -0.016 0.000 1.176 73 A CA 1.506 53.540 52.037 -0.005 0.000 0.631 73 A CB -0.510 18.483 19.000 -0.011 0.000 0.814 73 A HN 0.087 nan 8.150 nan 0.000 0.446 74 V N -1.026 118.883 119.914 -0.009 0.000 2.488 74 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 74 V C 2.681 178.798 176.094 0.038 0.000 1.046 74 V CA 1.905 64.184 62.300 -0.034 0.000 1.053 74 V CB -0.612 31.216 31.823 0.008 0.000 0.679 74 V HN 0.617 nan 8.190 nan 0.000 0.458 75 S N -0.026 115.726 115.700 0.086 0.000 2.398 75 S HA -0.326 4.143 4.470 -0.001 0.000 0.220 75 S C 2.145 176.793 174.600 0.081 0.000 1.038 75 S CA 2.400 60.668 58.200 0.113 0.000 1.080 75 S CB -0.366 62.875 63.200 0.067 0.000 1.039 75 S HN 0.550 nan 8.310 nan 0.000 0.419 76 K N 0.292 120.719 120.400 0.044 0.000 2.189 76 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 76 K C 2.053 178.669 176.600 0.026 0.000 1.046 76 K CA 1.562 57.871 56.287 0.036 0.000 0.928 76 K CB -0.302 32.214 32.500 0.026 0.000 0.720 76 K HN 0.381 nan 8.250 nan 0.000 0.458 77 L N -0.711 120.505 121.223 -0.010 0.000 1.973 77 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 77 L C 2.193 179.038 176.870 -0.042 0.000 1.073 77 L CA 1.551 56.353 54.840 -0.064 0.000 0.746 77 L CB -0.596 41.367 42.059 -0.160 0.000 0.891 77 L HN 0.241 nan 8.230 nan 0.000 0.433 78 Y N -0.210 120.075 120.300 -0.024 0.000 2.298 78 Y HA -0.345 4.204 4.550 -0.002 0.000 0.287 78 Y C 2.500 178.352 175.900 -0.080 0.000 1.164 78 Y CA 0.674 58.750 58.100 -0.041 0.000 1.229 78 Y CB -0.384 38.054 38.460 -0.037 0.000 0.977 78 Y HN 0.264 nan 8.280 nan 0.000 0.538 79 A N -0.341 122.519 122.820 0.068 0.000 1.829 79 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 79 A C 2.401 179.876 177.584 -0.180 0.000 1.207 79 A CA 2.119 54.101 52.037 -0.091 0.000 0.622 79 A CB -1.409 17.576 19.000 -0.024 0.000 0.846 79 A HN 0.358 nan 8.150 nan 0.000 0.447 80 S N -0.520 115.187 115.700 0.012 0.000 2.408 80 S HA -0.310 4.159 4.470 -0.001 0.000 0.241 80 S C 2.055 176.687 174.600 0.053 0.000 1.080 80 S CA 2.196 60.465 58.200 0.113 0.000 1.109 80 S CB -0.395 62.856 63.200 0.085 0.000 0.966 80 S HN 0.621 nan 8.310 nan 0.000 0.449 81 K N 0.764 121.177 120.400 0.022 0.000 2.057 81 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 81 K C 2.292 178.906 176.600 0.023 0.000 1.049 81 K CA 1.128 57.438 56.287 0.039 0.000 0.931 81 K CB -0.375 32.167 32.500 0.069 0.000 0.714 81 K HN 0.319 nan 8.250 nan 0.000 0.440 82 A N 1.718 124.515 122.820 -0.038 0.000 1.859 82 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 82 A C 1.907 179.467 177.584 -0.041 0.000 1.198 82 A CA 1.925 53.914 52.037 -0.081 0.000 0.629 82 A CB -1.165 17.727 19.000 -0.181 0.000 0.830 82 A HN 0.446 nan 8.150 nan 0.000 0.446 83 H N -0.531 118.554 119.070 0.026 0.000 2.292 83 H HA -0.210 4.345 4.556 -0.002 0.000 0.292 83 H C 2.215 177.550 175.328 0.012 0.000 1.100 83 H CA 2.093 58.149 56.048 0.014 0.000 1.238 83 H CB -0.778 28.989 29.762 0.009 0.000 1.355 83 H HN 0.532 nan 8.280 nan 0.000 0.484 84 M N 0.091 119.778 119.600 0.146 0.000 2.082 84 M HA -0.191 4.289 4.480 -0.001 0.000 0.258 84 M C 2.242 178.582 176.300 0.067 0.000 1.069 84 M CA 1.426 56.778 55.300 0.085 0.000 1.102 84 M CB -0.295 32.344 32.600 0.065 0.000 1.336 84 M HN 0.144 nan 8.290 nan 0.000 0.404 85 N N 0.005 118.739 118.700 0.057 0.000 2.223 85 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 85 N C 1.800 177.338 175.510 0.047 0.000 1.016 85 N CA 1.452 54.529 53.050 0.045 0.000 0.863 85 N CB -0.204 38.303 38.487 0.033 0.000 0.983 85 N HN 0.242 nan 8.380 nan 0.000 0.429 86 S N -0.518 115.217 115.700 0.059 0.000 2.368 86 S HA -0.044 4.425 4.470 -0.001 0.000 0.225 86 S C 1.996 176.626 174.600 0.050 0.000 1.030 86 S CA 1.034 59.268 58.200 0.058 0.000 0.999 86 S CB -0.241 63.009 63.200 0.083 0.000 0.844 86 S HN 0.116 nan 8.310 nan 0.000 0.459 87 V N 1.706 121.651 119.914 0.051 0.000 2.427 87 V HA -0.073 4.047 4.120 -0.001 0.000 0.248 87 V C 2.389 178.516 176.094 0.054 0.000 1.051 87 V CA 1.475 63.798 62.300 0.038 0.000 1.048 87 V CB -0.608 31.229 31.823 0.022 0.000 0.666 87 V HN 0.427 nan 8.190 nan 0.000 0.456 88 L N -0.786 120.472 121.223 0.057 0.000 2.046 88 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 88 L C 2.304 179.208 176.870 0.057 0.000 1.077 88 L CA 2.050 56.928 54.840 0.063 0.000 0.747 88 L CB -0.590 41.502 42.059 0.055 0.000 0.896 88 L HN 0.186 nan 8.230 nan 0.000 0.432 89 M N -0.900 118.728 119.600 0.047 0.000 2.099 89 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 89 M C 2.334 178.660 176.300 0.044 0.000 1.067 89 M CA 1.536 56.860 55.300 0.040 0.000 1.124 89 M CB -2.180 30.440 32.600 0.033 0.000 1.353 89 M HN 0.339 nan 8.290 nan 0.000 0.410 90 G N 0.248 109.075 108.800 0.045 0.000 2.503 90 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.221 90 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.221 90 G C 1.474 176.415 174.900 0.068 0.000 1.131 90 G CA 0.985 46.113 45.100 0.047 0.000 0.756 90 G HN 0.294 nan 8.290 nan 0.000 0.572 91 M N 0.298 119.951 119.600 0.088 0.000 2.175 91 M HA 0.076 4.555 4.480 -0.001 0.000 0.264 91 M C 2.271 178.620 176.300 0.081 0.000 1.063 91 M CA 1.155 56.526 55.300 0.120 0.000 1.119 91 M CB -0.971 31.719 32.600 0.151 0.000 1.377 91 M HN 0.329 nan 8.290 nan 0.000 0.415 92 K N 0.356 120.792 120.400 0.060 0.000 2.057 92 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 92 K C 1.860 178.483 176.600 0.039 0.000 1.049 92 K CA 1.812 58.125 56.287 0.042 0.000 0.931 92 K CB -0.087 32.434 32.500 0.035 0.000 0.714 92 K HN 0.222 nan 8.250 nan 0.000 0.440 93 N N 0.212 118.937 118.700 0.041 0.000 2.084 93 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 93 N C 1.794 177.329 175.510 0.041 0.000 1.030 93 N CA 1.494 54.566 53.050 0.036 0.000 0.849 93 N CB 0.012 38.520 38.487 0.034 0.000 1.012 93 N HN 0.210 nan 8.380 nan 0.000 0.423 94 Q N 0.190 120.024 119.800 0.057 0.000 2.096 94 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 94 Q C 2.266 178.294 176.000 0.047 0.000 0.982 94 Q CA 0.970 56.811 55.803 0.065 0.000 0.850 94 Q CB -0.464 28.338 28.738 0.107 0.000 0.901 94 Q HN 0.512 nan 8.270 nan 0.000 0.422 95 L N 0.066 121.314 121.223 0.041 0.000 2.012 95 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 95 L C 2.520 179.401 176.870 0.018 0.000 1.073 95 L CA 1.155 56.008 54.840 0.022 0.000 0.748 95 L CB -0.766 41.303 42.059 0.017 0.000 0.891 95 L HN 0.148 nan 8.230 nan 0.000 0.431 96 A N 0.015 122.848 122.820 0.021 0.000 1.859 96 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 96 A C 2.283 179.877 177.584 0.017 0.000 1.198 96 A CA 2.347 54.394 52.037 0.017 0.000 0.629 96 A CB -1.129 17.882 19.000 0.018 0.000 0.830 96 A HN 0.214 nan 8.150 nan 0.000 0.446 97 V N -0.412 119.515 119.914 0.021 0.000 2.453 97 V HA -0.279 3.840 4.120 -0.001 0.000 0.252 97 V C 2.514 178.618 176.094 0.017 0.000 1.068 97 V CA 2.075 64.388 62.300 0.020 0.000 1.070 97 V CB -0.774 31.065 31.823 0.026 0.000 0.664 97 V HN 0.529 nan 8.190 nan 0.000 0.461 98 L N -0.739 120.494 121.223 0.017 0.000 2.131 98 L HA -0.042 4.297 4.340 -0.001 0.000 0.206 98 L C 2.754 179.628 176.870 0.006 0.000 1.087 98 L CA 1.101 55.948 54.840 0.011 0.000 0.767 98 L CB -0.489 41.575 42.059 0.007 0.000 0.917 98 L HN 0.171 nan 8.230 nan 0.000 0.441 99 R N -0.058 120.445 120.500 0.006 0.000 2.154 99 R HA -0.187 4.152 4.340 -0.001 0.000 0.248 99 R C 1.893 178.195 176.300 0.003 0.000 1.155 99 R CA 2.278 58.380 56.100 0.003 0.000 0.979 99 R CB -0.195 30.108 30.300 0.005 0.000 0.869 99 R HN 0.460 nan 8.270 nan 0.000 0.452 100 V N -4.247 115.670 119.914 0.006 0.000 3.455 100 V HA 0.363 4.482 4.120 -0.001 0.000 0.250 100 V C 1.756 177.853 176.094 0.006 0.000 1.230 100 V CA 0.771 63.074 62.300 0.005 0.000 1.105 100 V CB 0.279 32.105 31.823 0.006 0.000 0.850 100 V HN 0.191 nan 8.190 nan 0.000 0.461 101 A N 1.007 123.831 122.820 0.007 0.000 1.922 101 A HA 0.574 4.893 4.320 -0.001 0.000 0.216 101 A C 1.984 179.572 177.584 0.006 0.000 1.370 101 A CA 1.324 53.365 52.037 0.008 0.000 0.627 101 A CB -0.770 18.237 19.000 0.011 0.000 1.060 101 A HN 1.877 nan 8.150 nan 0.000 0.487 102 G N -0.889 107.915 108.800 0.007 0.000 2.226 102 G HA2 0.202 4.161 3.960 -0.001 0.000 0.176 102 G HA3 0.202 4.161 3.960 -0.001 0.000 0.176 102 G C -0.041 174.864 174.900 0.007 0.000 1.042 102 G CA 0.554 45.657 45.100 0.004 0.000 0.732 102 G HN 1.993 nan 8.290 nan 0.000 0.494 103 S N -1.095 114.613 115.700 0.013 0.000 2.582 103 S HA 0.620 5.089 4.470 -0.001 0.000 0.296 103 S C -0.006 174.613 174.600 0.031 0.000 1.118 103 S CA -0.806 57.406 58.200 0.020 0.000 0.947 103 S CB 1.219 64.429 63.200 0.018 0.000 1.131 103 S HN 0.892 nan 8.310 nan 0.000 0.453 104 L N 2.065 123.315 121.223 0.045 0.000 2.356 104 L HA 0.347 4.686 4.340 -0.001 0.000 0.241 104 L C 0.588 177.489 176.870 0.051 0.000 1.242 104 L CA 0.294 55.172 54.840 0.064 0.000 0.820 104 L CB -0.118 42.005 42.059 0.106 0.000 1.124 104 L HN 1.003 nan 8.230 nan 0.000 0.584 105 Q N -1.285 118.547 119.800 0.053 0.000 2.829 105 Q HA 0.298 4.637 4.340 -0.001 0.000 0.296 105 Q C -1.271 174.747 176.000 0.031 0.000 0.893 105 Q CA -1.148 54.676 55.803 0.036 0.000 0.772 105 Q CB 0.894 29.649 28.738 0.027 0.000 1.489 105 Q HN 0.432 nan 8.270 nan 0.000 0.420 106 K N 0.306 120.717 120.400 0.019 0.000 2.274 106 K HA 0.380 4.699 4.320 -0.001 0.000 0.255 106 K C -0.576 176.029 176.600 0.008 0.000 1.005 106 K CA 0.237 56.529 56.287 0.009 0.000 0.864 106 K CB 0.349 32.851 32.500 0.004 0.000 1.013 106 K HN 0.658 nan 8.250 nan 0.000 0.519 107 S N 0.119 115.818 115.700 -0.002 0.000 2.325 107 S HA 0.045 4.514 4.470 -0.001 0.000 0.228 107 S C 0.213 174.807 174.600 -0.010 0.000 0.942 107 S CA -0.194 58.005 58.200 -0.001 0.000 1.070 107 S CB 0.292 63.494 63.200 0.003 0.000 1.232 107 S HN 0.785 nan 8.310 nan 0.000 0.405 108 T N 0.933 115.483 114.554 -0.007 0.000 3.098 108 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 108 T C 1.152 175.846 174.700 -0.011 0.000 1.145 108 T CA 0.914 63.007 62.100 -0.011 0.000 1.092 108 T CB -0.083 68.780 68.868 -0.007 0.000 0.908 108 T HN 0.507 nan 8.240 nan 0.000 0.526 109 E N 1.389 121.586 120.200 -0.005 0.000 2.045 109 E HA 0.040 4.389 4.350 -0.001 0.000 0.190 109 E C 2.332 178.928 176.600 -0.007 0.000 0.968 109 E CA 1.258 57.659 56.400 0.001 0.000 0.813 109 E CB -0.553 29.154 29.700 0.011 0.000 0.780 109 E HN 0.565 nan 8.360 nan 0.000 0.455 110 V N -0.287 119.619 119.914 -0.013 0.000 3.564 110 V HA 0.076 4.195 4.120 -0.001 0.000 0.283 110 V C 1.528 177.587 176.094 -0.058 0.000 1.227 110 V CA 0.810 63.091 62.300 -0.030 0.000 1.217 110 V CB -0.567 31.238 31.823 -0.030 0.000 0.994 110 V HN 0.115 nan 8.190 nan 0.000 0.446 111 M N 0.520 120.089 119.600 -0.051 0.000 2.838 111 M HA 0.178 4.657 4.480 -0.001 0.000 0.251 111 M C 2.128 178.388 176.300 -0.067 0.000 1.393 111 M CA 1.109 56.372 55.300 -0.062 0.000 1.196 111 M CB 0.276 32.848 32.600 -0.048 0.000 1.276 111 M HN 0.396 nan 8.290 nan 0.000 0.541 112 K N 0.034 120.400 120.400 -0.057 0.000 2.116 112 K HA 0.155 4.474 4.320 -0.001 0.000 0.203 112 K C 1.684 178.213 176.600 -0.119 0.000 1.052 112 K CA 1.229 57.473 56.287 -0.072 0.000 0.952 112 K CB -0.452 32.020 32.500 -0.047 0.000 0.729 112 K HN 0.256 nan 8.250 nan 0.000 0.446 113 A N 1.666 124.430 122.820 -0.094 0.000 1.902 113 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 113 A C 2.017 179.507 177.584 -0.157 0.000 1.181 113 A CA 1.493 53.451 52.037 -0.131 0.000 0.623 113 A CB -0.425 18.578 19.000 0.005 0.000 0.818 113 A HN 0.349 nan 8.150 nan 0.000 0.443 114 M N -0.616 118.921 119.600 -0.106 0.000 2.691 114 M HA 0.101 4.580 4.480 -0.001 0.000 0.227 114 M C 1.451 177.687 176.300 -0.108 0.000 1.120 114 M CA 0.769 56.007 55.300 -0.104 0.000 1.034 114 M CB -0.124 32.410 32.600 -0.110 0.000 1.675 114 M HN 0.599 nan 8.290 nan 0.000 0.514 115 Q N -1.399 118.326 119.800 -0.124 0.000 2.606 115 Q HA 0.078 4.417 4.340 -0.001 0.000 0.215 115 Q C 1.861 177.784 176.000 -0.128 0.000 0.908 115 Q CA 1.449 57.188 55.803 -0.107 0.000 0.908 115 Q CB -0.247 28.436 28.738 -0.092 0.000 1.120 115 Q HN 0.427 nan 8.270 nan 0.000 0.628 116 S N 0.014 115.595 115.700 -0.199 0.000 2.469 116 S HA -0.082 4.387 4.470 -0.001 0.000 0.238 116 S C 1.578 176.046 174.600 -0.219 0.000 0.998 116 S CA 0.944 58.993 58.200 -0.251 0.000 0.957 116 S CB -0.146 62.760 63.200 -0.490 0.000 0.764 116 S HN 0.369 nan 8.310 nan 0.000 0.514 117 L N 2.028 123.140 121.223 -0.184 0.000 2.354 117 L HA 0.326 4.665 4.340 -0.001 0.000 0.212 117 L C 1.613 178.453 176.870 -0.050 0.000 1.091 117 L CA 0.676 55.462 54.840 -0.090 0.000 0.828 117 L CB -0.130 41.891 42.059 -0.064 0.000 0.973 117 L HN 0.438 nan 8.230 nan 0.000 0.461 118 V N -0.790 119.087 119.914 -0.061 0.000 3.299 118 V HA 0.095 4.214 4.120 -0.001 0.000 0.369 118 V C 0.795 176.869 176.094 -0.033 0.000 1.245 118 V CA -0.669 61.604 62.300 -0.044 0.000 1.459 118 V CB -2.107 29.686 31.823 -0.050 0.000 1.203 118 V HN 0.339 nan 8.190 nan 0.000 0.451 119 K N 0.466 120.851 120.400 -0.025 0.000 2.136 119 K HA 0.376 4.695 4.320 -0.001 0.000 0.237 119 K C 0.622 177.216 176.600 -0.010 0.000 1.048 119 K CA 0.101 56.379 56.287 -0.014 0.000 0.880 119 K CB 0.847 33.346 32.500 -0.003 0.000 1.105 119 K HN 0.191 nan 8.250 nan 0.000 0.507 120 I N -0.883 119.683 120.570 -0.006 0.000 2.685 120 I HA 0.121 4.290 4.170 -0.001 0.000 0.251 120 I C -1.407 174.708 176.117 -0.004 0.000 1.102 120 I CA -0.776 60.520 61.300 -0.006 0.000 1.442 120 I CB -0.062 37.934 38.000 -0.006 0.000 1.194 120 I HN 0.499 nan 8.210 nan 0.000 0.448 121 P HA 0.131 nan 4.420 nan 0.000 0.257 121 P C -0.865 176.433 177.300 -0.003 0.000 1.269 121 P CA 0.974 64.072 63.100 -0.003 0.000 1.122 121 P CB -0.013 31.686 31.700 -0.002 0.000 1.285 122 E N 1.832 122.030 120.200 -0.004 0.000 5.901 122 E HA -0.078 4.271 4.350 -0.001 0.000 0.545 122 E C 0.140 176.738 176.600 -0.003 0.000 1.300 122 E CA -0.462 55.936 56.400 -0.004 0.000 2.982 122 E CB -0.780 28.918 29.700 -0.004 0.000 0.819 122 E HN 0.160 nan 8.360 nan 0.000 0.267 123 I N -0.247 120.322 120.570 -0.002 0.000 3.387 123 I HA 0.004 4.173 4.170 -0.001 0.000 0.298 123 I C 0.897 177.013 176.117 -0.001 0.000 1.311 123 I CA 0.519 61.819 61.300 -0.000 0.000 1.318 123 I CB -0.418 37.583 38.000 0.002 0.000 1.023 123 I HN 0.293 nan 8.210 nan 0.000 0.540 124 Q N 1.859 121.658 119.800 -0.002 0.000 2.263 124 Q HA 0.075 4.414 4.340 -0.001 0.000 0.175 124 Q C 1.572 177.566 176.000 -0.009 0.000 0.826 124 Q CA 0.741 56.541 55.803 -0.005 0.000 1.045 124 Q CB -0.292 28.443 28.738 -0.005 0.000 1.140 124 Q HN 0.726 nan 8.270 nan 0.000 0.461 125 A N -1.284 121.532 122.820 -0.007 0.000 2.044 125 A HA -0.057 4.262 4.320 -0.001 0.000 0.213 125 A C 2.040 179.619 177.584 -0.009 0.000 1.169 125 A CA 1.056 53.088 52.037 -0.008 0.000 0.724 125 A CB -0.221 18.776 19.000 -0.005 0.000 0.840 125 A HN 0.533 nan 8.150 nan 0.000 0.463 126 T N -2.203 112.349 114.554 -0.004 0.000 2.746 126 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 126 T C 1.732 176.424 174.700 -0.013 0.000 1.039 126 T CA 1.805 63.905 62.100 0.000 0.000 1.142 126 T CB -0.403 68.472 68.868 0.011 0.000 0.866 126 T HN 0.133 nan 8.240 nan 0.000 0.444 127 M N 1.045 120.633 119.600 -0.020 0.000 2.267 127 M HA 0.094 4.574 4.480 -0.001 0.000 0.263 127 M C 2.284 178.551 176.300 -0.055 0.000 1.063 127 M CA 1.052 56.329 55.300 -0.039 0.000 1.090 127 M CB -0.734 31.846 32.600 -0.033 0.000 1.392 127 M HN 0.178 nan 8.290 nan 0.000 0.422 128 R N -1.017 119.458 120.500 -0.041 0.000 2.236 128 R HA -0.081 4.258 4.340 -0.001 0.000 0.208 128 R C 2.000 178.273 176.300 -0.045 0.000 1.036 128 R CA 1.016 57.090 56.100 -0.044 0.000 1.001 128 R CB 0.076 30.358 30.300 -0.030 0.000 0.896 128 R HN 0.526 nan 8.270 nan 0.000 0.464 129 E N 0.172 120.350 120.200 -0.037 0.000 2.075 129 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 129 E C 1.889 178.460 176.600 -0.050 0.000 0.969 129 E CA 0.230 56.615 56.400 -0.025 0.000 0.815 129 E CB 0.138 29.838 29.700 0.000 0.000 0.776 129 E HN 0.221 nan 8.360 nan 0.000 0.457 130 L N 0.694 121.870 121.223 -0.078 0.000 1.971 130 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 130 L C 2.766 179.469 176.870 -0.280 0.000 1.072 130 L CA 1.425 56.148 54.840 -0.196 0.000 0.758 130 L CB -0.734 41.205 42.059 -0.200 0.000 0.889 130 L HN 0.220 nan 8.230 nan 0.000 0.433 131 S N -0.147 115.433 115.700 -0.200 0.000 2.393 131 S HA -0.372 4.098 4.470 -0.001 0.000 0.235 131 S C 2.045 176.549 174.600 -0.160 0.000 1.061 131 S CA 2.470 60.563 58.200 -0.178 0.000 1.129 131 S CB -0.208 62.923 63.200 -0.115 0.000 1.011 131 S HN 0.326 nan 8.310 nan 0.000 0.436 132 K N 0.550 120.886 120.400 -0.107 0.000 1.991 132 K HA -0.141 4.178 4.320 -0.001 0.000 0.212 132 K C 2.134 178.695 176.600 -0.065 0.000 1.049 132 K CA 1.980 58.227 56.287 -0.067 0.000 0.932 132 K CB -0.330 32.151 32.500 -0.033 0.000 0.717 132 K HN 0.510 nan 8.250 nan 0.000 0.441 133 E N 0.094 120.260 120.200 -0.057 0.000 2.114 133 E HA -0.265 4.084 4.350 -0.001 0.000 0.199 133 E C 2.122 178.715 176.600 -0.013 0.000 1.008 133 E CA 1.880 58.304 56.400 0.040 0.000 0.810 133 E CB -0.178 29.632 29.700 0.184 0.000 0.739 133 E HN 0.417 nan 8.360 nan 0.000 0.456 134 M N -0.109 119.309 119.600 -0.304 0.000 2.132 134 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 134 M C 2.504 178.715 176.300 -0.148 0.000 1.065 134 M CA 1.263 56.300 55.300 -0.437 0.000 1.122 134 M CB -0.196 32.025 32.600 -0.632 0.000 1.365 134 M HN 0.168 nan 8.290 nan 0.000 0.411 135 M N 0.466 120.001 119.600 -0.109 0.000 2.065 135 M HA -0.278 4.201 4.480 -0.001 0.000 0.259 135 M C 2.111 178.409 176.300 -0.003 0.000 1.069 135 M CA 1.922 57.193 55.300 -0.048 0.000 1.110 135 M CB -0.171 32.402 32.600 -0.046 0.000 1.328 135 M HN 0.024 nan 8.290 nan 0.000 0.405 136 K N -0.255 120.154 120.400 0.015 0.000 2.089 136 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 136 K C 1.786 178.428 176.600 0.070 0.000 1.048 136 K CA 1.746 58.059 56.287 0.043 0.000 0.926 136 K CB -0.297 32.237 32.500 0.058 0.000 0.714 136 K HN 0.519 nan 8.250 nan 0.000 0.448 137 A N -0.226 122.662 122.820 0.113 0.000 1.933 137 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 137 A C 1.441 179.087 177.584 0.102 0.000 1.175 137 A CA 1.688 53.823 52.037 0.163 0.000 0.628 137 A CB -0.563 18.648 19.000 0.352 0.000 0.814 137 A HN 0.568 nan 8.150 nan 0.000 0.444 138 G N -1.947 106.891 108.800 0.062 0.000 2.181 138 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.152 138 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.152 138 G C 0.429 175.349 174.900 0.032 0.000 1.026 138 G CA 0.218 45.341 45.100 0.038 0.000 0.699 138 G HN 0.419 nan 8.290 nan 0.000 0.497 139 I N -0.202 120.376 120.570 0.013 0.000 3.616 139 I HA 0.358 4.527 4.170 -0.001 0.000 0.296 139 I C 1.432 177.525 176.117 -0.040 0.000 1.226 139 I CA 0.735 62.030 61.300 -0.008 0.000 1.394 139 I CB 0.113 38.099 38.000 -0.025 0.000 1.171 139 I HN 0.470 nan 8.210 nan 0.000 0.442 140 I N 0.000 120.535 120.570 -0.058 0.000 2.984 140 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 140 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 140 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494