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 2zvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGMQIF VKTLTGKTIT LEVEPSDTIE DATA SEQUENCE NVKAKIQDKE GIPPDQQRLI FAGKQLEDGR TLSDYNIQKE STLHLVLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.062 0.000 1.302 2 Q N 3.059 122.766 119.800 -0.155 0.000 3.345 2 Q HA 0.476 4.805 4.340 -0.018 0.000 0.204 2 Q C -1.896 173.868 176.000 -0.393 0.000 0.847 2 Q CA -0.019 55.669 55.803 -0.193 0.000 0.780 2 Q CB 1.639 30.299 28.738 -0.130 0.000 1.426 2 Q HN 0.963 nan 8.270 nan 0.000 0.460 3 I N -0.538 119.793 120.570 -0.398 0.000 2.750 3 I HA 0.780 4.939 4.170 -0.018 0.000 0.308 3 I C -0.871 174.934 176.117 -0.520 0.000 1.016 3 I CA -0.995 59.943 61.300 -0.604 0.000 1.098 3 I CB 1.395 39.197 38.000 -0.329 0.000 1.279 3 I HN 0.094 nan 8.210 nan 0.000 0.454 4 F N 3.586 123.526 119.950 -0.016 0.000 2.575 4 F HA 0.853 5.378 4.527 -0.003 0.000 0.330 4 F C -0.131 175.649 175.800 -0.033 0.000 1.056 4 F CA -1.204 56.783 58.000 -0.021 0.000 0.964 4 F CB 1.035 40.023 39.000 -0.019 0.000 1.258 4 F HN 0.440 nan 8.300 nan 0.000 0.484 5 V N -0.973 119.055 119.914 0.190 0.000 2.962 5 V HA 0.767 4.876 4.120 -0.018 0.000 0.313 5 V C -1.193 174.942 176.094 0.067 0.000 1.099 5 V CA -1.131 61.220 62.300 0.086 0.000 0.971 5 V CB 1.858 33.716 31.823 0.058 0.000 1.028 5 V HN 0.962 nan 8.190 nan 0.000 0.430 6 K N 1.847 122.272 120.400 0.042 0.000 2.535 6 K HA 0.581 4.890 4.320 -0.018 0.000 0.250 6 K C -0.141 176.518 176.600 0.099 0.000 0.948 6 K CA -0.056 56.265 56.287 0.057 0.000 0.796 6 K CB 2.194 34.716 32.500 0.037 0.000 1.216 6 K HN 1.212 nan 8.250 nan 0.000 0.432 7 T N 0.681 115.276 114.554 0.067 0.000 2.766 7 T HA 0.184 4.523 4.350 -0.018 0.000 0.295 7 T C 0.897 175.633 174.700 0.061 0.000 1.024 7 T CA -0.510 61.626 62.100 0.061 0.000 1.018 7 T CB 0.366 69.255 68.868 0.035 0.000 1.002 7 T HN 0.450 nan 8.240 nan 0.000 0.532 8 L N 2.226 123.474 121.223 0.042 0.000 2.801 8 L HA 0.200 4.530 4.340 -0.018 0.000 0.250 8 L C 2.121 179.000 176.870 0.014 0.000 1.222 8 L CA 0.581 55.435 54.840 0.024 0.000 1.054 8 L CB -1.189 40.872 42.059 0.004 0.000 1.330 8 L HN 1.052 nan 8.230 nan 0.000 0.426 9 T N -6.061 108.504 114.554 0.017 0.000 2.959 9 T HA 0.443 4.782 4.350 -0.018 0.000 0.254 9 T C 1.467 176.171 174.700 0.007 0.000 1.003 9 T CA 0.472 62.578 62.100 0.009 0.000 0.950 9 T CB 0.891 69.763 68.868 0.007 0.000 1.090 9 T HN 0.311 nan 8.240 nan 0.000 0.503 10 G N 1.465 110.273 108.800 0.013 0.000 2.307 10 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.210 10 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.210 10 G C 0.105 175.004 174.900 -0.002 0.000 1.005 10 G CA -0.161 44.942 45.100 0.005 0.000 0.634 10 G HN 0.567 nan 8.290 nan 0.000 0.496 11 K N 2.817 123.218 120.400 0.002 0.000 2.405 11 K HA 0.262 4.571 4.320 -0.018 0.000 0.276 11 K C -0.113 176.489 176.600 0.002 0.000 1.099 11 K CA 0.925 57.212 56.287 -0.000 0.000 1.120 11 K CB -0.309 32.194 32.500 0.005 0.000 0.877 11 K HN 0.401 nan 8.250 nan 0.000 0.472 12 T N 5.130 119.676 114.554 -0.014 0.000 2.925 12 T HA 0.641 4.980 4.350 -0.018 0.000 0.285 12 T C 0.277 174.983 174.700 0.011 0.000 1.021 12 T CA -0.775 61.315 62.100 -0.016 0.000 1.042 12 T CB 0.996 69.809 68.868 -0.092 0.000 1.037 12 T HN 0.560 nan 8.240 nan 0.000 0.481 13 I N -0.689 119.915 120.570 0.057 0.000 2.607 13 I HA 0.536 4.695 4.170 -0.018 0.000 0.290 13 I C -0.086 176.124 176.117 0.155 0.000 1.129 13 I CA -1.179 60.168 61.300 0.078 0.000 1.042 13 I CB 2.237 40.270 38.000 0.055 0.000 1.242 13 I HN 0.615 nan 8.210 nan 0.000 0.421 14 T N 3.343 117.997 114.554 0.166 0.000 2.817 14 T HA 0.641 4.980 4.350 -0.018 0.000 0.293 14 T C -0.656 174.093 174.700 0.083 0.000 0.964 14 T CA -0.522 61.705 62.100 0.211 0.000 1.085 14 T CB 1.623 70.626 68.868 0.224 0.000 0.921 14 T HN 0.540 nan 8.240 nan 0.000 0.502 15 L N 2.348 123.585 121.223 0.023 0.000 2.372 15 L HA 0.585 4.914 4.340 -0.018 0.000 0.274 15 L C -0.448 176.393 176.870 -0.048 0.000 0.988 15 L CA -0.900 53.933 54.840 -0.011 0.000 0.833 15 L CB 1.561 43.612 42.059 -0.012 0.000 1.236 15 L HN 0.783 nan 8.230 nan 0.000 0.410 16 E N 3.902 124.083 120.200 -0.032 0.000 2.029 16 E HA 0.498 4.837 4.350 -0.018 0.000 0.276 16 E C -0.833 175.741 176.600 -0.044 0.000 1.163 16 E CA 0.124 56.500 56.400 -0.040 0.000 0.909 16 E CB 0.282 29.968 29.700 -0.023 0.000 1.046 16 E HN 0.466 nan 8.360 nan 0.000 0.406 17 V N 0.979 120.857 119.914 -0.061 0.000 3.181 17 V HA 0.734 4.843 4.120 -0.018 0.000 0.308 17 V C -0.674 175.383 176.094 -0.061 0.000 1.214 17 V CA -1.228 61.038 62.300 -0.057 0.000 1.053 17 V CB 1.883 33.669 31.823 -0.063 0.000 1.069 17 V HN 0.596 nan 8.190 nan 0.000 0.441 18 E N 0.817 120.985 120.200 -0.053 0.000 2.244 18 E HA 0.666 5.005 4.350 -0.018 0.000 0.266 18 E C -2.784 173.782 176.600 -0.057 0.000 0.914 18 E CA -2.293 54.075 56.400 -0.052 0.000 0.794 18 E CB 2.087 31.762 29.700 -0.041 0.000 1.210 18 E HN 0.468 nan 8.360 nan 0.000 0.414 19 P HA 0.007 nan 4.420 nan 0.000 0.277 19 P C -0.204 177.064 177.300 -0.054 0.000 1.617 19 P CA 0.502 63.565 63.100 -0.062 0.000 0.829 19 P CB 0.000 31.666 31.700 -0.058 0.000 1.774 20 S N -1.447 114.223 115.700 -0.049 0.000 2.882 20 S HA 0.077 4.536 4.470 -0.018 0.000 0.258 20 S C 0.383 174.959 174.600 -0.040 0.000 1.081 20 S CA -0.236 57.938 58.200 -0.043 0.000 0.886 20 S CB -0.301 62.877 63.200 -0.036 0.000 0.855 20 S HN 0.021 nan 8.310 nan 0.000 0.467 21 D N 2.956 123.334 120.400 -0.038 0.000 2.429 21 D HA 0.212 4.841 4.640 -0.018 0.000 0.233 21 D C 0.740 177.024 176.300 -0.026 0.000 1.202 21 D CA 1.037 55.019 54.000 -0.030 0.000 0.879 21 D CB 0.536 41.319 40.800 -0.029 0.000 1.212 21 D HN 0.516 nan 8.370 nan 0.000 0.465 22 T N -1.359 113.185 114.554 -0.016 0.000 2.847 22 T HA 0.208 4.547 4.350 -0.018 0.000 0.279 22 T C 1.490 176.197 174.700 0.011 0.000 0.984 22 T CA -0.903 61.195 62.100 -0.004 0.000 0.988 22 T CB 0.652 69.519 68.868 -0.002 0.000 1.040 22 T HN 0.130 nan 8.240 nan 0.000 0.528 23 I N 1.570 122.163 120.570 0.038 0.000 2.208 23 I HA -0.152 4.007 4.170 -0.018 0.000 0.245 23 I C 2.626 178.757 176.117 0.024 0.000 1.097 23 I CA 1.926 63.254 61.300 0.048 0.000 1.363 23 I CB -1.512 36.541 38.000 0.088 0.000 1.051 23 I HN 0.941 nan 8.210 nan 0.000 0.413 24 E N 0.331 120.544 120.200 0.021 0.000 2.150 24 E HA -0.183 4.156 4.350 -0.018 0.000 0.193 24 E C 1.817 178.419 176.600 0.004 0.000 0.985 24 E CA 0.993 57.400 56.400 0.012 0.000 0.814 24 E CB -0.426 29.281 29.700 0.011 0.000 0.752 24 E HN 0.425 nan 8.360 nan 0.000 0.466 25 N N 0.993 119.694 118.700 0.001 0.000 2.120 25 N HA -0.126 4.603 4.740 -0.018 0.000 0.188 25 N C 2.010 177.515 175.510 -0.008 0.000 1.024 25 N CA 1.764 54.811 53.050 -0.005 0.000 0.852 25 N CB -0.030 38.451 38.487 -0.010 0.000 1.003 25 N HN 0.160 nan 8.380 nan 0.000 0.424 26 V N 1.728 121.638 119.914 -0.008 0.000 2.261 26 V HA -0.207 3.902 4.120 -0.018 0.000 0.246 26 V C 2.262 178.354 176.094 -0.004 0.000 1.047 26 V CA 1.489 63.782 62.300 -0.011 0.000 1.015 26 V CB -0.537 31.278 31.823 -0.013 0.000 0.642 26 V HN 0.238 nan 8.190 nan 0.000 0.446 27 K N 0.617 121.018 120.400 0.001 0.000 2.074 27 K HA -0.193 4.117 4.320 -0.018 0.000 0.209 27 K C 2.367 178.968 176.600 0.001 0.000 1.048 27 K CA 1.617 57.907 56.287 0.003 0.000 0.926 27 K CB -0.544 31.960 32.500 0.006 0.000 0.713 27 K HN 0.495 nan 8.250 nan 0.000 0.444 28 A N 1.828 124.648 122.820 -0.001 0.000 1.908 28 A HA -0.222 4.087 4.320 -0.018 0.000 0.218 28 A C 1.923 179.505 177.584 -0.003 0.000 1.181 28 A CA 1.705 53.741 52.037 -0.002 0.000 0.627 28 A CB -0.298 18.700 19.000 -0.003 0.000 0.818 28 A HN 0.229 nan 8.150 nan 0.000 0.445 29 K N -0.527 119.871 120.400 -0.004 0.000 2.155 29 K HA 0.071 4.380 4.320 -0.018 0.000 0.203 29 K C 1.717 178.316 176.600 -0.001 0.000 1.052 29 K CA 1.151 57.436 56.287 -0.005 0.000 0.948 29 K CB -0.295 32.199 32.500 -0.009 0.000 0.728 29 K HN 0.545 nan 8.250 nan 0.000 0.448 30 I N 1.274 121.845 120.570 0.001 0.000 2.163 30 I HA -0.337 3.822 4.170 -0.018 0.000 0.243 30 I C 2.747 178.867 176.117 0.004 0.000 1.085 30 I CA 1.378 62.681 61.300 0.005 0.000 1.347 30 I CB -0.296 37.709 38.000 0.008 0.000 1.044 30 I HN 0.283 nan 8.210 nan 0.000 0.408 31 Q N 0.683 120.484 119.800 0.002 0.000 2.170 31 Q HA -0.224 4.105 4.340 -0.018 0.000 0.203 31 Q C 1.695 177.695 176.000 -0.000 0.000 0.976 31 Q CA 1.432 57.235 55.803 0.000 0.000 0.858 31 Q CB 0.009 28.745 28.738 -0.002 0.000 0.907 31 Q HN 0.537 nan 8.270 nan 0.000 0.433 32 D N 0.280 120.679 120.400 -0.000 0.000 2.092 32 D HA -0.184 4.445 4.640 -0.018 0.000 0.193 32 D C 1.755 178.055 176.300 0.001 0.000 0.994 32 D CA 1.269 55.269 54.000 -0.000 0.000 0.828 32 D CB 0.085 40.884 40.800 -0.001 0.000 0.963 32 D HN 0.199 nan 8.370 nan 0.000 0.450 33 K N 0.429 120.831 120.400 0.003 0.000 2.005 33 K HA -0.072 4.237 4.320 -0.018 0.000 0.206 33 K C 1.981 178.585 176.600 0.006 0.000 1.044 33 K CA 0.866 57.157 56.287 0.006 0.000 0.942 33 K CB 0.338 32.843 32.500 0.010 0.000 0.727 33 K HN -0.057 nan 8.250 nan 0.000 0.439 34 E N -0.983 119.221 120.200 0.007 0.000 2.250 34 E HA 0.015 4.354 4.350 -0.018 0.000 0.192 34 E C 0.968 177.570 176.600 0.003 0.000 0.986 34 E CA 0.915 57.319 56.400 0.006 0.000 0.849 34 E CB 0.659 30.364 29.700 0.009 0.000 0.797 34 E HN 0.613 nan 8.360 nan 0.000 0.482 35 G N 1.911 110.711 108.800 0.001 0.000 2.141 35 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.242 35 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.242 35 G C 0.303 175.200 174.900 -0.004 0.000 0.982 35 G CA 0.103 45.202 45.100 -0.002 0.000 0.662 35 G HN 0.219 nan 8.290 nan 0.000 0.527 36 I N 1.985 122.555 120.570 -0.001 0.000 2.379 36 I HA 0.204 4.363 4.170 -0.018 0.000 0.290 36 I C -1.854 174.261 176.117 -0.004 0.000 1.063 36 I CA -2.052 59.246 61.300 -0.002 0.000 1.351 36 I CB 1.072 39.073 38.000 0.002 0.000 1.410 36 I HN -0.131 nan 8.210 nan 0.000 0.505 37 P HA 0.037 nan 4.420 nan 0.000 0.263 37 P C -2.021 175.276 177.300 -0.005 0.000 1.195 37 P CA -0.844 62.250 63.100 -0.009 0.000 0.762 37 P CB 0.147 31.838 31.700 -0.015 0.000 0.799 38 P HA -0.224 nan 4.420 nan 0.000 0.216 38 P C 0.915 178.215 177.300 0.000 0.000 1.153 38 P CA 1.627 64.727 63.100 -0.000 0.000 0.858 38 P CB -0.170 31.530 31.700 -0.000 0.000 0.789 39 D N -1.005 119.394 120.400 -0.002 0.000 2.347 39 D HA -0.143 4.486 4.640 -0.018 0.000 0.215 39 D C 1.364 177.662 176.300 -0.003 0.000 0.976 39 D CA 0.841 54.840 54.000 -0.002 0.000 0.884 39 D CB -1.091 39.706 40.800 -0.004 0.000 0.915 39 D HN 0.291 nan 8.370 nan 0.000 0.526 40 Q N -0.127 119.671 119.800 -0.004 0.000 2.360 40 Q HA 0.055 4.384 4.340 -0.018 0.000 0.202 40 Q C 0.213 176.213 176.000 0.000 0.000 0.915 40 Q CA 0.015 55.815 55.803 -0.005 0.000 0.943 40 Q CB 0.228 28.961 28.738 -0.009 0.000 1.064 40 Q HN 0.554 nan 8.270 nan 0.000 0.511 41 Q N -0.031 119.771 119.800 0.003 0.000 2.321 41 Q HA 0.609 4.938 4.340 -0.018 0.000 0.270 41 Q C -1.166 174.840 176.000 0.010 0.000 1.032 41 Q CA -0.865 54.943 55.803 0.008 0.000 0.784 41 Q CB 2.056 30.800 28.738 0.010 0.000 1.264 41 Q HN -0.106 nan 8.270 nan 0.000 0.448 42 R N 2.405 122.913 120.500 0.013 0.000 2.604 42 R HA 0.685 5.014 4.340 -0.018 0.000 0.287 42 R C -1.300 175.012 176.300 0.021 0.000 0.970 42 R CA -0.370 55.738 56.100 0.012 0.000 0.946 42 R CB 1.423 31.728 30.300 0.008 0.000 1.127 42 R HN 0.764 nan 8.270 nan 0.000 0.473 43 L N 4.440 125.673 121.223 0.016 0.000 2.386 43 L HA 0.581 4.910 4.340 -0.018 0.000 0.271 43 L C -0.914 175.970 176.870 0.023 0.000 0.993 43 L CA -0.912 53.945 54.840 0.029 0.000 0.819 43 L CB 1.862 43.932 42.059 0.019 0.000 1.294 43 L HN 0.469 nan 8.230 nan 0.000 0.414 44 I N 2.145 122.766 120.570 0.086 0.000 2.740 44 I HA 0.545 4.704 4.170 -0.018 0.000 0.303 44 I C -0.881 175.375 176.117 0.232 0.000 1.044 44 I CA -0.681 60.679 61.300 0.100 0.000 1.064 44 I CB 1.929 39.984 38.000 0.091 0.000 1.249 44 I HN 0.446 nan 8.210 nan 0.000 0.433 45 F N 2.311 122.243 119.950 -0.029 0.000 2.665 45 F HA 0.558 5.069 4.527 -0.028 0.000 0.308 45 F C 0.512 176.309 175.800 -0.004 0.000 1.112 45 F CA -0.233 57.768 58.000 0.001 0.000 0.972 45 F CB 1.788 40.755 39.000 -0.055 0.000 1.295 45 F HN 0.704 nan 8.300 nan 0.000 0.440 46 A N 2.894 125.326 122.820 -0.647 0.000 2.715 46 A HA 0.103 4.412 4.320 -0.018 0.000 0.301 46 A C 1.518 179.024 177.584 -0.130 0.000 1.515 46 A CA 1.824 53.647 52.037 -0.356 0.000 0.816 46 A CB -2.242 16.661 19.000 -0.162 0.000 1.004 46 A HN 2.706 nan 8.150 nan 0.000 0.483 47 G N -2.404 106.328 108.800 -0.113 0.000 2.143 47 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.248 47 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.248 47 G C -0.012 174.862 174.900 -0.044 0.000 0.991 47 G CA 1.153 46.209 45.100 -0.073 0.000 0.689 47 G HN 1.194 nan 8.290 nan 0.000 0.522 48 K N -0.278 120.103 120.400 -0.031 0.000 2.477 48 K HA 0.386 4.695 4.320 -0.018 0.000 0.255 48 K C 0.051 176.612 176.600 -0.065 0.000 0.952 48 K CA -0.843 55.423 56.287 -0.035 0.000 0.826 48 K CB 1.596 34.084 32.500 -0.021 0.000 1.331 48 K HN 0.274 nan 8.250 nan 0.000 0.437 49 Q N 2.175 121.936 119.800 -0.064 0.000 2.352 49 Q HA 0.256 4.585 4.340 -0.018 0.000 0.260 49 Q C -0.358 175.543 176.000 -0.165 0.000 0.976 49 Q CA -0.019 55.738 55.803 -0.076 0.000 0.881 49 Q CB 0.596 29.313 28.738 -0.035 0.000 1.235 49 Q HN 0.300 nan 8.270 nan 0.000 0.419 50 L N 1.720 122.831 121.223 -0.187 0.000 2.334 50 L HA 0.382 4.711 4.340 -0.018 0.000 0.275 50 L C 0.230 177.084 176.870 -0.028 0.000 1.036 50 L CA -0.736 53.938 54.840 -0.278 0.000 0.807 50 L CB 0.975 42.852 42.059 -0.303 0.000 1.231 50 L HN 0.667 nan 8.230 nan 0.000 0.438 51 E N 0.133 120.401 120.200 0.113 0.000 2.166 51 E HA 0.335 4.674 4.350 -0.018 0.000 0.275 51 E C -1.369 175.302 176.600 0.119 0.000 0.941 51 E CA -1.015 55.452 56.400 0.112 0.000 0.784 51 E CB 1.479 31.252 29.700 0.121 0.000 1.115 51 E HN 0.404 nan 8.360 nan 0.000 0.399 52 D N 1.819 122.260 120.400 0.068 0.000 2.515 52 D HA 0.207 4.836 4.640 -0.018 0.000 0.232 52 D C 1.178 177.508 176.300 0.050 0.000 1.157 52 D CA 2.222 56.253 54.000 0.052 0.000 0.871 52 D CB 0.713 41.532 40.800 0.031 0.000 1.200 52 D HN 0.855 nan 8.370 nan 0.000 0.466 53 G N 1.786 110.607 108.800 0.036 0.000 4.391 53 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.210 53 G HA3 -0.299 3.650 3.960 -0.018 0.000 0.210 53 G C 0.115 175.020 174.900 0.007 0.000 1.547 53 G CA -0.268 44.843 45.100 0.019 0.000 1.103 53 G HN 0.580 nan 8.290 nan 0.000 0.637 54 R N 3.107 123.613 120.500 0.011 0.000 2.485 54 R HA 0.295 4.624 4.340 -0.018 0.000 0.304 54 R C 1.024 177.291 176.300 -0.056 0.000 0.934 54 R CA 0.956 57.021 56.100 -0.059 0.000 1.102 54 R CB -0.128 30.102 30.300 -0.118 0.000 0.906 54 R HN 0.729 nan 8.270 nan 0.000 0.407 55 T N 0.347 114.846 114.554 -0.091 0.000 2.898 55 T HA 0.102 4.441 4.350 -0.018 0.000 0.301 55 T C 1.705 176.357 174.700 -0.079 0.000 1.049 55 T CA -0.795 61.265 62.100 -0.065 0.000 1.095 55 T CB 0.742 69.570 68.868 -0.066 0.000 0.976 55 T HN 0.688 nan 8.240 nan 0.000 0.539 56 L N 0.005 121.205 121.223 -0.039 0.000 2.456 56 L HA 0.023 4.352 4.340 -0.018 0.000 0.224 56 L C 2.151 178.973 176.870 -0.081 0.000 1.148 56 L CA 0.871 55.691 54.840 -0.032 0.000 0.825 56 L CB -0.890 41.133 42.059 -0.059 0.000 0.937 56 L HN 0.654 nan 8.230 nan 0.000 0.450 57 S N 1.396 117.043 115.700 -0.088 0.000 2.351 57 S HA -0.198 4.261 4.470 -0.018 0.000 0.220 57 S C 1.414 175.953 174.600 -0.101 0.000 1.035 57 S CA 1.658 59.806 58.200 -0.087 0.000 1.031 57 S CB -0.572 62.582 63.200 -0.076 0.000 0.928 57 S HN 0.587 nan 8.310 nan 0.000 0.433 58 D N 1.119 121.422 120.400 -0.162 0.000 2.157 58 D HA -0.175 4.454 4.640 -0.018 0.000 0.191 58 D C 1.091 177.280 176.300 -0.185 0.000 1.004 58 D CA 1.417 55.279 54.000 -0.231 0.000 0.854 58 D CB -0.724 39.830 40.800 -0.409 0.000 0.936 58 D HN 0.589 nan 8.370 nan 0.000 0.446 59 Y N 0.207 120.472 120.300 -0.059 0.000 2.487 59 Y HA -0.009 4.529 4.550 -0.019 0.000 0.339 59 Y C 0.713 176.573 175.900 -0.067 0.000 1.191 59 Y CA -0.162 57.912 58.100 -0.043 0.000 1.279 59 Y CB -0.659 37.754 38.460 -0.079 0.000 1.122 59 Y HN -0.086 nan 8.280 nan 0.000 0.500 60 N N 0.120 118.855 118.700 0.060 0.000 2.778 60 N HA -0.256 4.473 4.740 -0.018 0.000 0.249 60 N C -0.559 174.947 175.510 -0.007 0.000 1.069 60 N CA 0.482 53.573 53.050 0.068 0.000 0.831 60 N CB -1.287 37.310 38.487 0.184 0.000 1.142 60 N HN 0.400 nan 8.380 nan 0.000 0.573 61 I N 1.089 121.531 120.570 -0.214 0.000 2.598 61 I HA -0.050 4.109 4.170 -0.018 0.000 0.284 61 I C 1.050 177.083 176.117 -0.140 0.000 1.140 61 I CA 0.319 61.403 61.300 -0.360 0.000 1.420 61 I CB 0.496 38.191 38.000 -0.508 0.000 1.387 61 I HN 0.156 nan 8.210 nan 0.000 0.553 62 Q N 5.570 125.331 119.800 -0.065 0.000 2.699 62 Q HA 0.423 4.752 4.340 -0.018 0.000 0.240 62 Q C -0.331 175.628 176.000 -0.069 0.000 1.033 62 Q CA -1.048 54.734 55.803 -0.035 0.000 0.938 62 Q CB 0.814 29.564 28.738 0.021 0.000 1.312 62 Q HN 0.431 nan 8.270 nan 0.000 0.507 63 K N 0.665 121.028 120.400 -0.062 0.000 2.319 63 K HA -0.022 4.287 4.320 -0.018 0.000 0.265 63 K C -0.345 176.188 176.600 -0.112 0.000 1.000 63 K CA 0.358 56.584 56.287 -0.103 0.000 0.943 63 K CB 0.282 32.740 32.500 -0.069 0.000 0.950 63 K HN 0.512 nan 8.250 nan 0.000 0.485 64 E N -0.182 119.862 120.200 -0.261 0.000 2.735 64 E HA -0.249 4.090 4.350 -0.018 0.000 0.261 64 E C -0.863 175.704 176.600 -0.056 0.000 1.137 64 E CA 0.530 56.741 56.400 -0.314 0.000 0.754 64 E CB -1.068 28.669 29.700 0.062 0.000 1.352 64 E HN 0.437 nan 8.360 nan 0.000 0.430 65 S N 0.737 116.384 115.700 -0.088 0.000 2.505 65 S HA 0.158 4.617 4.470 -0.018 0.000 0.276 65 S C 0.059 174.756 174.600 0.162 0.000 1.274 65 S CA 0.119 58.384 58.200 0.108 0.000 1.053 65 S CB 1.210 64.477 63.200 0.111 0.000 0.919 65 S HN 0.270 nan 8.310 nan 0.000 0.490 66 T N 6.711 121.431 114.554 0.276 0.000 2.723 66 T HA 0.393 4.732 4.350 -0.018 0.000 0.297 66 T C -0.097 174.651 174.700 0.079 0.000 0.925 66 T CA -0.520 61.718 62.100 0.231 0.000 1.030 66 T CB -0.381 68.570 68.868 0.137 0.000 0.905 66 T HN 0.561 nan 8.240 nan 0.000 0.502 67 L N 4.830 126.085 121.223 0.052 0.000 2.416 67 L HA 0.505 4.834 4.340 -0.018 0.000 0.262 67 L C 0.356 177.106 176.870 -0.200 0.000 1.093 67 L CA -1.079 53.782 54.840 0.036 0.000 0.801 67 L CB 1.026 43.124 42.059 0.065 0.000 1.191 67 L HN 0.646 nan 8.230 nan 0.000 0.459 68 H N 2.664 121.812 119.070 0.130 0.000 2.539 68 H HA 0.367 4.919 4.556 -0.007 0.000 0.332 68 H C -0.990 174.367 175.328 0.048 0.000 1.031 68 H CA -0.599 55.491 56.048 0.070 0.000 1.206 68 H CB 2.113 31.899 29.762 0.040 0.000 1.446 68 H HN 0.246 nan 8.280 nan 0.000 0.496 69 L N 3.944 125.258 121.223 0.152 0.000 2.325 69 L HA 0.498 4.827 4.340 -0.018 0.000 0.278 69 L C -0.970 175.942 176.870 0.070 0.000 1.023 69 L CA -0.586 54.306 54.840 0.087 0.000 0.811 69 L CB 1.384 43.480 42.059 0.062 0.000 1.249 69 L HN 0.306 nan 8.230 nan 0.000 0.431 70 V N 5.404 125.345 119.914 0.045 0.000 2.577 70 V HA 0.390 4.499 4.120 -0.018 0.000 0.303 70 V C -0.732 175.373 176.094 0.018 0.000 1.042 70 V CA -0.679 61.638 62.300 0.028 0.000 0.872 70 V CB 1.664 33.498 31.823 0.019 0.000 0.998 70 V HN 0.469 nan 8.190 nan 0.000 0.423 71 L N 5.307 126.538 121.223 0.013 0.000 2.281 71 L HA 0.506 4.835 4.340 -0.018 0.000 0.285 71 L C 0.799 177.670 176.870 0.002 0.000 1.074 71 L CA 0.271 55.115 54.840 0.006 0.000 0.817 71 L CB 0.705 42.767 42.059 0.005 0.000 1.168 71 L HN 0.607 nan 8.230 nan 0.000 0.434 72 R N 2.860 123.360 120.500 -0.001 0.000 2.747 72 R HA 0.292 4.621 4.340 -0.018 0.000 0.278 72 R C 0.986 177.282 176.300 -0.006 0.000 1.153 72 R CA -0.472 55.626 56.100 -0.003 0.000 1.206 72 R CB 0.417 30.714 30.300 -0.004 0.000 1.161 72 R HN 0.536 nan 8.270 nan 0.000 0.589 73 L N -0.336 120.882 121.223 -0.008 0.000 2.286 73 L HA 0.212 4.541 4.340 -0.018 0.000 0.203 73 L C 1.260 178.120 176.870 -0.016 0.000 1.068 73 L CA 0.520 55.353 54.840 -0.011 0.000 0.811 73 L CB -0.099 41.956 42.059 -0.008 0.000 0.989 73 L HN 0.354 nan 8.230 nan 0.000 0.467 74 R N -0.434 120.057 120.500 -0.014 0.000 2.527 74 R HA 0.437 4.766 4.340 -0.018 0.000 0.243 74 R C 0.443 176.730 176.300 -0.022 0.000 1.206 74 R CA 0.362 56.450 56.100 -0.020 0.000 1.134 74 R CB 0.701 30.994 30.300 -0.013 0.000 1.347 74 R HN 0.078 nan 8.270 nan 0.000 0.580 75 G N -1.352 107.432 108.800 -0.027 0.000 4.596 75 G HA2 0.318 4.267 3.960 -0.018 0.000 0.276 75 G HA3 0.318 4.267 3.960 -0.018 0.000 0.276 75 G C 0.608 175.494 174.900 -0.023 0.000 1.013 75 G CA 0.358 45.442 45.100 -0.026 0.000 0.778 75 G HN 0.893 nan 8.290 nan 0.000 0.389 76 G N 0.528 109.317 108.800 -0.018 0.000 2.990 76 G HA2 -0.341 3.608 3.960 -0.018 0.000 0.225 76 G HA3 -0.341 3.608 3.960 -0.018 0.000 0.225 76 G C 0.460 175.351 174.900 -0.015 0.000 1.304 76 G CA 0.852 45.944 45.100 -0.012 0.000 0.816 76 G HN 0.934 nan 8.290 nan 0.000 0.528 77 M N 0.937 120.520 119.600 -0.028 0.000 2.456 77 M HA 0.771 5.240 4.480 -0.018 0.000 0.324 77 M C -0.955 175.304 176.300 -0.069 0.000 1.124 77 M CA -0.581 54.698 55.300 -0.035 0.000 0.959 77 M CB 1.868 34.450 32.600 -0.031 0.000 1.692 77 M HN 0.384 nan 8.290 nan 0.000 0.444 78 Q N 3.751 123.499 119.800 -0.087 0.000 2.416 78 Q HA 0.763 5.092 4.340 -0.018 0.000 0.281 78 Q C -1.263 174.611 176.000 -0.210 0.000 1.067 78 Q CA -0.718 54.973 55.803 -0.187 0.000 0.809 78 Q CB 3.221 31.810 28.738 -0.248 0.000 1.418 78 Q HN 0.786 nan 8.270 nan 0.000 0.411 79 I N -3.111 117.256 120.570 -0.338 0.000 3.264 79 I HA 0.725 4.884 4.170 -0.018 0.000 0.315 79 I C -1.318 174.514 176.117 -0.476 0.000 1.154 79 I CA -1.152 60.007 61.300 -0.235 0.000 0.962 79 I CB 1.812 39.730 38.000 -0.138 0.000 1.265 79 I HN 0.428 nan 8.210 nan 0.000 0.463 80 F N 1.206 121.115 119.950 -0.069 0.000 2.577 80 F HA 0.774 5.291 4.527 -0.017 0.000 0.318 80 F C -0.476 175.268 175.800 -0.093 0.000 1.065 80 F CA -0.889 57.071 58.000 -0.067 0.000 0.929 80 F CB 2.311 41.278 39.000 -0.056 0.000 1.237 80 F HN 0.126 nan 8.300 nan 0.000 0.468 81 V N 1.837 121.813 119.914 0.102 0.000 2.623 81 V HA 0.421 4.530 4.120 -0.018 0.000 0.304 81 V C -0.763 175.358 176.094 0.046 0.000 1.054 81 V CA -1.191 61.122 62.300 0.022 0.000 0.882 81 V CB 1.895 33.716 31.823 -0.004 0.000 1.002 81 V HN 0.672 nan 8.190 nan 0.000 0.424 82 K N 2.866 123.281 120.400 0.025 0.000 2.235 82 K HA 0.625 4.934 4.320 -0.018 0.000 0.266 82 K C 0.243 176.905 176.600 0.103 0.000 0.980 82 K CA -0.312 56.025 56.287 0.083 0.000 0.849 82 K CB 1.510 34.097 32.500 0.145 0.000 1.098 82 K HN 0.951 nan 8.250 nan 0.000 0.445 83 T N 0.845 115.445 114.554 0.077 0.000 2.847 83 T HA 0.145 4.484 4.350 -0.018 0.000 0.279 83 T C 1.460 176.197 174.700 0.061 0.000 0.984 83 T CA -0.962 61.174 62.100 0.061 0.000 0.988 83 T CB 0.562 69.455 68.868 0.041 0.000 1.040 83 T HN 0.380 nan 8.240 nan 0.000 0.528 84 L N 1.416 122.667 121.223 0.045 0.000 2.349 84 L HA -0.046 4.283 4.340 -0.018 0.000 0.220 84 L C 2.856 179.743 176.870 0.028 0.000 1.130 84 L CA 2.256 57.116 54.840 0.034 0.000 0.791 84 L CB -2.137 39.936 42.059 0.024 0.000 0.918 84 L HN 1.068 nan 8.230 nan 0.000 0.444 85 T N -4.183 110.389 114.554 0.030 0.000 3.067 85 T HA 0.210 4.549 4.350 -0.018 0.000 0.257 85 T C 1.440 176.156 174.700 0.028 0.000 1.105 85 T CA 0.803 62.917 62.100 0.024 0.000 1.104 85 T CB 0.448 69.329 68.868 0.021 0.000 0.925 85 T HN 0.413 nan 8.240 nan 0.000 0.498 86 G N 0.984 109.808 108.800 0.040 0.000 2.163 86 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.213 86 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.213 86 G C -0.116 174.811 174.900 0.045 0.000 0.991 86 G CA -0.002 45.125 45.100 0.044 0.000 0.653 86 G HN 0.783 nan 8.290 nan 0.000 0.518 87 K N 1.171 121.598 120.400 0.045 0.000 2.237 87 K HA 0.533 4.842 4.320 -0.018 0.000 0.270 87 K C -0.218 176.417 176.600 0.058 0.000 1.015 87 K CA 0.330 56.644 56.287 0.044 0.000 0.949 87 K CB 0.362 32.884 32.500 0.037 0.000 0.976 87 K HN 0.126 nan 8.250 nan 0.000 0.472 88 T N 4.579 119.172 114.554 0.065 0.000 2.786 88 T HA 0.440 4.779 4.350 -0.018 0.000 0.283 88 T C -0.085 174.690 174.700 0.125 0.000 0.992 88 T CA -0.803 61.357 62.100 0.101 0.000 0.954 88 T CB 0.201 69.128 68.868 0.097 0.000 0.934 88 T HN 0.563 nan 8.240 nan 0.000 0.440 89 I N -0.300 120.342 120.570 0.121 0.000 2.509 89 I HA 0.706 4.865 4.170 -0.018 0.000 0.293 89 I C -0.035 176.086 176.117 0.006 0.000 1.020 89 I CA -0.912 60.427 61.300 0.065 0.000 1.088 89 I CB 2.229 40.240 38.000 0.019 0.000 1.267 89 I HN 0.485 nan 8.210 nan 0.000 0.430 90 T N 6.244 120.743 114.554 -0.091 0.000 2.744 90 T HA 0.583 4.922 4.350 -0.018 0.000 0.291 90 T C -0.572 173.958 174.700 -0.284 0.000 0.957 90 T CA -0.286 61.581 62.100 -0.389 0.000 1.002 90 T CB 0.375 68.968 68.868 -0.459 0.000 0.919 90 T HN 0.445 nan 8.240 nan 0.000 0.468 91 L N 4.640 125.675 121.223 -0.313 0.000 2.343 91 L HA 0.505 4.834 4.340 -0.018 0.000 0.275 91 L C 0.491 177.240 176.870 -0.202 0.000 1.056 91 L CA -0.221 54.499 54.840 -0.200 0.000 0.804 91 L CB 1.589 43.555 42.059 -0.156 0.000 1.203 91 L HN 0.637 nan 8.230 nan 0.000 0.440 92 E N 3.050 123.169 120.200 -0.135 0.000 2.081 92 E HA 0.503 4.842 4.350 -0.018 0.000 0.276 92 E C -0.590 175.958 176.600 -0.086 0.000 0.950 92 E CA -0.153 56.182 56.400 -0.110 0.000 0.776 92 E CB 1.831 31.483 29.700 -0.081 0.000 1.094 92 E HN 0.424 nan 8.360 nan 0.000 0.402 93 V N 0.021 119.884 119.914 -0.085 0.000 3.087 93 V HA 0.672 4.781 4.120 -0.018 0.000 0.311 93 V C -0.634 175.429 176.094 -0.052 0.000 1.333 93 V CA -0.842 61.417 62.300 -0.068 0.000 1.054 93 V CB 2.360 34.136 31.823 -0.080 0.000 1.123 93 V HN 0.532 nan 8.190 nan 0.000 0.473 94 E N -0.397 119.777 120.200 -0.043 0.000 2.392 94 E HA 0.436 4.775 4.350 -0.018 0.000 0.279 94 E C -2.504 174.080 176.600 -0.027 0.000 0.964 94 E CA -1.609 54.773 56.400 -0.030 0.000 0.777 94 E CB 2.752 32.439 29.700 -0.022 0.000 1.249 94 E HN 0.493 nan 8.360 nan 0.000 0.449 95 P HA -0.237 nan 4.420 nan 0.000 0.214 95 P C 0.329 177.623 177.300 -0.010 0.000 1.164 95 P CA 1.492 64.584 63.100 -0.014 0.000 0.942 95 P CB -0.037 31.659 31.700 -0.007 0.000 0.791 96 S N -0.082 115.613 115.700 -0.008 0.000 3.517 96 S HA 0.200 4.659 4.470 -0.018 0.000 0.284 96 S C -0.380 174.217 174.600 -0.006 0.000 1.260 96 S CA -0.263 57.934 58.200 -0.004 0.000 0.975 96 S CB -1.034 62.164 63.200 -0.004 0.000 1.540 96 S HN -0.046 nan 8.310 nan 0.000 0.506 97 D N 2.136 122.532 120.400 -0.005 0.000 2.575 97 D HA 0.323 4.952 4.640 -0.018 0.000 0.250 97 D C 0.373 176.674 176.300 0.002 0.000 1.279 97 D CA -0.167 53.828 54.000 -0.009 0.000 0.925 97 D CB 1.881 42.666 40.800 -0.025 0.000 1.261 97 D HN 0.598 nan 8.370 nan 0.000 0.567 98 T N -0.138 114.422 114.554 0.009 0.000 2.680 98 T HA 0.047 4.386 4.350 -0.018 0.000 0.314 98 T C 1.660 176.371 174.700 0.019 0.000 1.045 98 T CA -0.488 61.628 62.100 0.027 0.000 1.025 98 T CB 0.546 69.429 68.868 0.025 0.000 1.000 98 T HN 0.146 nan 8.240 nan 0.000 0.535 99 I N 0.399 120.990 120.570 0.036 0.000 2.546 99 I HA -0.020 4.139 4.170 -0.018 0.000 0.255 99 I C 2.523 178.640 176.117 -0.001 0.000 1.163 99 I CA 1.128 62.432 61.300 0.008 0.000 1.457 99 I CB -1.587 36.425 38.000 0.020 0.000 1.092 99 I HN 0.891 nan 8.210 nan 0.000 0.434 100 E N 1.269 121.475 120.200 0.009 0.000 2.106 100 E HA -0.222 4.117 4.350 -0.018 0.000 0.192 100 E C 1.737 178.333 176.600 -0.006 0.000 0.984 100 E CA 1.189 57.591 56.400 0.003 0.000 0.806 100 E CB 0.120 29.824 29.700 0.007 0.000 0.750 100 E HN 0.486 nan 8.360 nan 0.000 0.458 101 N N -0.137 118.559 118.700 -0.007 0.000 2.166 101 N HA -0.150 4.579 4.740 -0.018 0.000 0.186 101 N C 1.782 177.277 175.510 -0.025 0.000 1.019 101 N CA 1.563 54.604 53.050 -0.015 0.000 0.856 101 N CB -0.017 38.462 38.487 -0.015 0.000 0.993 101 N HN 0.021 nan 8.380 nan 0.000 0.426 102 V N 0.662 120.557 119.914 -0.031 0.000 2.323 102 V HA -0.129 3.980 4.120 -0.018 0.000 0.244 102 V C 1.961 178.032 176.094 -0.038 0.000 1.041 102 V CA 1.395 63.667 62.300 -0.046 0.000 1.025 102 V CB -0.518 31.268 31.823 -0.063 0.000 0.656 102 V HN 0.199 nan 8.190 nan 0.000 0.451 103 K N 0.647 121.030 120.400 -0.028 0.000 2.063 103 K HA -0.172 4.138 4.320 -0.018 0.000 0.208 103 K C 2.335 178.924 176.600 -0.017 0.000 1.048 103 K CA 1.563 57.838 56.287 -0.020 0.000 0.928 103 K CB -0.559 31.934 32.500 -0.012 0.000 0.713 103 K HN 0.474 nan 8.250 nan 0.000 0.442 104 A N 1.984 124.794 122.820 -0.016 0.000 1.859 104 A HA -0.293 4.016 4.320 -0.018 0.000 0.218 104 A C 1.905 179.477 177.584 -0.019 0.000 1.209 104 A CA 2.185 54.213 52.037 -0.015 0.000 0.639 104 A CB -0.549 18.443 19.000 -0.014 0.000 0.835 104 A HN 0.258 nan 8.150 nan 0.000 0.450 105 K N -0.474 119.910 120.400 -0.026 0.000 2.209 105 K HA -0.015 4.294 4.320 -0.018 0.000 0.204 105 K C 1.694 178.275 176.600 -0.031 0.000 1.048 105 K CA 1.418 57.686 56.287 -0.032 0.000 0.940 105 K CB -0.359 32.114 32.500 -0.044 0.000 0.729 105 K HN 0.596 nan 8.250 nan 0.000 0.451 106 I N 1.027 121.579 120.570 -0.029 0.000 2.439 106 I HA -0.258 3.901 4.170 -0.018 0.000 0.251 106 I C 2.758 178.866 176.117 -0.015 0.000 1.139 106 I CA 1.028 62.314 61.300 -0.024 0.000 1.438 106 I CB -0.210 37.777 38.000 -0.021 0.000 1.085 106 I HN 0.242 nan 8.210 nan 0.000 0.427 107 Q N 1.095 120.887 119.800 -0.013 0.000 2.124 107 Q HA -0.280 4.050 4.340 -0.018 0.000 0.202 107 Q C 1.934 177.928 176.000 -0.009 0.000 0.977 107 Q CA 1.981 57.779 55.803 -0.008 0.000 0.850 107 Q CB -0.052 28.681 28.738 -0.007 0.000 0.901 107 Q HN 0.386 nan 8.270 nan 0.000 0.429 108 D N -0.064 120.329 120.400 -0.012 0.000 2.087 108 D HA -0.167 4.462 4.640 -0.018 0.000 0.192 108 D C 1.534 177.828 176.300 -0.011 0.000 0.993 108 D CA 1.413 55.406 54.000 -0.012 0.000 0.828 108 D CB 0.174 40.964 40.800 -0.016 0.000 0.968 108 D HN 0.093 nan 8.370 nan 0.000 0.448 109 K N 0.342 120.734 120.400 -0.014 0.000 1.974 109 K HA -0.024 4.285 4.320 -0.018 0.000 0.211 109 K C 2.165 178.762 176.600 -0.005 0.000 1.039 109 K CA 1.040 57.320 56.287 -0.011 0.000 0.947 109 K CB -0.277 32.214 32.500 -0.015 0.000 0.735 109 K HN -0.016 nan 8.250 nan 0.000 0.441 110 E N -0.716 119.482 120.200 -0.003 0.000 2.153 110 E HA -0.089 4.250 4.350 -0.018 0.000 0.194 110 E C 1.460 178.061 176.600 0.002 0.000 0.988 110 E CA 1.294 57.695 56.400 0.002 0.000 0.811 110 E CB 0.065 29.767 29.700 0.004 0.000 0.746 110 E HN 0.536 nan 8.360 nan 0.000 0.466 111 G N 1.259 110.058 108.800 -0.001 0.000 2.956 111 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.210 111 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.210 111 G C 0.635 175.535 174.900 0.000 0.000 1.316 111 G CA 0.043 45.142 45.100 -0.000 0.000 0.819 111 G HN 0.373 nan 8.290 nan 0.000 0.544 112 I N 2.059 122.630 120.570 0.002 0.000 3.184 112 I HA 0.250 4.409 4.170 -0.018 0.000 0.333 112 I C -1.452 174.666 176.117 0.002 0.000 1.214 112 I CA -0.700 60.602 61.300 0.003 0.000 1.465 112 I CB -0.380 37.623 38.000 0.005 0.000 1.308 112 I HN 0.239 nan 8.210 nan 0.000 0.525 113 P HA 0.045 nan 4.420 nan 0.000 0.266 113 P C -2.092 175.209 177.300 0.002 0.000 1.193 113 P CA -1.193 61.908 63.100 0.002 0.000 0.770 113 P CB -0.353 31.348 31.700 0.003 0.000 0.836 114 P HA -0.041 nan 4.420 nan 0.000 0.285 114 P C -0.338 176.964 177.300 0.003 0.000 1.521 114 P CA 0.706 63.807 63.100 0.001 0.000 0.792 114 P CB -0.712 30.987 31.700 -0.000 0.000 1.613 115 D N -3.262 117.141 120.400 0.005 0.000 2.497 115 D HA -0.016 4.613 4.640 -0.018 0.000 0.256 115 D C 1.397 177.701 176.300 0.007 0.000 1.273 115 D CA -0.128 53.876 54.000 0.006 0.000 0.812 115 D CB -0.350 40.453 40.800 0.006 0.000 1.190 115 D HN -0.158 nan 8.370 nan 0.000 0.524 116 Q N 0.485 120.289 119.800 0.007 0.000 2.392 116 Q HA 0.144 4.473 4.340 -0.018 0.000 0.203 116 Q C 0.065 176.071 176.000 0.010 0.000 0.917 116 Q CA 0.442 56.250 55.803 0.008 0.000 0.939 116 Q CB 0.423 29.166 28.738 0.008 0.000 1.063 116 Q HN 0.521 nan 8.270 nan 0.000 0.516 117 Q N 1.007 120.812 119.800 0.008 0.000 2.296 117 Q HA 0.422 4.751 4.340 -0.018 0.000 0.257 117 Q C -0.536 175.469 176.000 0.009 0.000 0.942 117 Q CA -0.007 55.801 55.803 0.008 0.000 0.939 117 Q CB 1.342 30.082 28.738 0.003 0.000 1.198 117 Q HN -0.065 nan 8.270 nan 0.000 0.429 118 R N 3.058 123.566 120.500 0.013 0.000 2.500 118 R HA 0.361 4.690 4.340 -0.018 0.000 0.299 118 R C -1.434 174.878 176.300 0.019 0.000 1.038 118 R CA -0.368 55.741 56.100 0.014 0.000 0.903 118 R CB 0.893 31.204 30.300 0.018 0.000 1.177 118 R HN 0.552 nan 8.270 nan 0.000 0.455 119 L N 5.808 127.034 121.223 0.005 0.000 2.257 119 L HA 0.446 4.775 4.340 -0.018 0.000 0.290 119 L C -0.086 176.798 176.870 0.024 0.000 1.044 119 L CA -0.353 54.492 54.840 0.009 0.000 0.810 119 L CB 1.264 43.302 42.059 -0.036 0.000 1.193 119 L HN 0.508 nan 8.230 nan 0.000 0.425 120 I N 4.101 124.722 120.570 0.084 0.000 2.297 120 I HA 0.178 4.337 4.170 -0.018 0.000 0.291 120 I C -0.662 175.577 176.117 0.203 0.000 1.033 120 I CA -0.259 61.106 61.300 0.107 0.000 1.253 120 I CB 0.904 38.953 38.000 0.082 0.000 1.396 120 I HN 0.406 nan 8.210 nan 0.000 0.476 121 F N 7.285 127.225 119.950 -0.017 0.000 2.388 121 F HA 0.593 5.109 4.527 -0.017 0.000 0.358 121 F C 0.755 176.574 175.800 0.032 0.000 1.122 121 F CA -1.097 56.901 58.000 -0.005 0.000 1.056 121 F CB 0.983 39.928 39.000 -0.092 0.000 1.155 121 F HN 0.626 nan 8.300 nan 0.000 0.461 122 A N 4.690 127.267 122.820 -0.405 0.000 2.203 122 A HA 0.145 4.454 4.320 -0.018 0.000 0.279 122 A C 1.662 179.135 177.584 -0.185 0.000 1.396 122 A CA 1.454 53.255 52.037 -0.392 0.000 0.747 122 A CB -1.938 16.636 19.000 -0.709 0.000 1.151 122 A HN 2.618 nan 8.150 nan 0.000 0.345 123 G N 0.312 109.064 108.800 -0.080 0.000 2.609 123 G HA2 -0.364 3.585 3.960 -0.018 0.000 0.235 123 G HA3 -0.364 3.585 3.960 -0.018 0.000 0.235 123 G C 0.371 175.267 174.900 -0.006 0.000 1.177 123 G CA 1.528 46.604 45.100 -0.040 0.000 0.707 123 G HN 2.195 nan 8.290 nan 0.000 0.513 124 K N 1.348 121.753 120.400 0.008 0.000 2.118 124 K HA 0.624 4.933 4.320 -0.018 0.000 0.264 124 K C 0.124 176.765 176.600 0.068 0.000 1.000 124 K CA -0.538 55.783 56.287 0.057 0.000 0.929 124 K CB 1.366 33.929 32.500 0.105 0.000 1.021 124 K HN 0.430 nan 8.250 nan 0.000 0.463 125 Q N 3.211 123.054 119.800 0.071 0.000 2.293 125 Q HA 0.202 4.531 4.340 -0.018 0.000 0.251 125 Q C -0.915 175.108 176.000 0.039 0.000 0.930 125 Q CA -0.616 55.217 55.803 0.050 0.000 0.893 125 Q CB 0.830 29.598 28.738 0.050 0.000 1.215 125 Q HN 0.621 nan 8.270 nan 0.000 0.425 126 L N 2.556 123.736 121.223 -0.072 0.000 2.421 126 L HA 0.428 4.757 4.340 -0.018 0.000 0.263 126 L C 0.008 176.888 176.870 0.017 0.000 1.122 126 L CA -0.510 54.200 54.840 -0.217 0.000 0.804 126 L CB 1.141 42.962 42.059 -0.398 0.000 1.150 126 L HN 0.650 nan 8.230 nan 0.000 0.457 127 E N 0.827 121.127 120.200 0.165 0.000 2.260 127 E HA 0.114 4.453 4.350 -0.018 0.000 0.266 127 E C -0.279 176.406 176.600 0.142 0.000 0.887 127 E CA -0.458 56.036 56.400 0.155 0.000 0.777 127 E CB 1.847 31.649 29.700 0.170 0.000 1.205 127 E HN 0.500 nan 8.360 nan 0.000 0.414 128 D N 2.453 122.899 120.400 0.077 0.000 2.345 128 D HA -0.266 4.363 4.640 -0.018 0.000 0.190 128 D C 1.576 177.914 176.300 0.063 0.000 1.024 128 D CA 2.039 56.072 54.000 0.055 0.000 0.893 128 D CB -0.300 40.521 40.800 0.035 0.000 0.907 128 D HN 0.703 nan 8.370 nan 0.000 0.452 129 G N 0.582 109.422 108.800 0.067 0.000 2.453 129 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.215 129 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.215 129 G C 0.842 175.776 174.900 0.057 0.000 1.201 129 G CA 0.249 45.379 45.100 0.049 0.000 0.784 129 G HN 0.216 nan 8.290 nan 0.000 0.545 130 R N 1.013 121.565 120.500 0.087 0.000 2.537 130 R HA 0.384 4.713 4.340 -0.018 0.000 0.280 130 R C 1.070 177.454 176.300 0.140 0.000 1.058 130 R CA 0.435 56.575 56.100 0.067 0.000 1.057 130 R CB 0.655 30.918 30.300 -0.062 0.000 0.973 130 R HN 0.427 nan 8.270 nan 0.000 0.438 131 T N -0.653 113.947 114.554 0.076 0.000 2.729 131 T HA 0.135 4.474 4.350 -0.018 0.000 0.298 131 T C 1.519 176.297 174.700 0.131 0.000 1.013 131 T CA -0.641 61.505 62.100 0.077 0.000 0.957 131 T CB 0.433 69.319 68.868 0.029 0.000 1.130 131 T HN 0.438 nan 8.240 nan 0.000 0.526 132 L N 0.370 121.631 121.223 0.065 0.000 2.093 132 L HA -0.047 4.282 4.340 -0.018 0.000 0.208 132 L C 3.248 180.152 176.870 0.057 0.000 1.085 132 L CA 1.475 56.339 54.840 0.040 0.000 0.755 132 L CB -0.778 41.262 42.059 -0.032 0.000 0.904 132 L HN 0.903 nan 8.230 nan 0.000 0.435 133 S N 0.229 115.950 115.700 0.034 0.000 2.370 133 S HA -0.239 4.220 4.470 -0.018 0.000 0.226 133 S C 1.508 176.122 174.600 0.023 0.000 1.033 133 S CA 2.015 60.229 58.200 0.024 0.000 1.011 133 S CB -0.282 62.923 63.200 0.008 0.000 0.852 133 S HN 0.432 nan 8.310 nan 0.000 0.457 134 D N -0.062 120.333 120.400 -0.008 0.000 2.116 134 D HA -0.128 4.501 4.640 -0.018 0.000 0.193 134 D C 1.319 177.541 176.300 -0.130 0.000 0.998 134 D CA 1.717 55.648 54.000 -0.115 0.000 0.836 134 D CB -0.375 40.276 40.800 -0.247 0.000 0.951 134 D HN 0.626 nan 8.370 nan 0.000 0.449 135 Y N -0.048 120.270 120.300 0.029 0.000 2.546 135 Y HA 0.077 4.615 4.550 -0.019 0.000 0.287 135 Y C 0.571 176.539 175.900 0.112 0.000 1.158 135 Y CA 0.078 58.227 58.100 0.083 0.000 1.307 135 Y CB -0.124 38.380 38.460 0.073 0.000 1.036 135 Y HN -0.087 nan 8.280 nan 0.000 0.532 136 N N 1.470 120.271 118.700 0.169 0.000 2.608 136 N HA -0.220 4.509 4.740 -0.018 0.000 0.273 136 N C -1.208 174.380 175.510 0.129 0.000 1.133 136 N CA 0.391 53.517 53.050 0.127 0.000 0.726 136 N CB -1.101 37.459 38.487 0.123 0.000 0.890 136 N HN 0.358 nan 8.380 nan 0.000 0.548 137 I N 2.840 123.409 120.570 -0.001 0.000 2.330 137 I HA 0.163 4.322 4.170 -0.018 0.000 0.286 137 I C 0.808 176.895 176.117 -0.049 0.000 1.025 137 I CA -0.584 60.629 61.300 -0.145 0.000 1.197 137 I CB 1.361 39.101 38.000 -0.434 0.000 1.358 137 I HN 0.088 nan 8.210 nan 0.000 0.467 138 Q N 5.461 125.275 119.800 0.023 0.000 2.382 138 Q HA 0.217 4.546 4.340 -0.018 0.000 0.229 138 Q C 0.097 176.110 176.000 0.022 0.000 1.006 138 Q CA -0.526 55.296 55.803 0.031 0.000 0.916 138 Q CB 1.257 30.032 28.738 0.060 0.000 1.235 138 Q HN 0.583 nan 8.270 nan 0.000 0.512 139 K N 0.059 120.474 120.400 0.024 0.000 2.285 139 K HA -0.081 4.228 4.320 -0.018 0.000 0.255 139 K C 0.067 176.720 176.600 0.088 0.000 1.000 139 K CA 0.055 56.362 56.287 0.033 0.000 0.887 139 K CB 0.387 32.903 32.500 0.026 0.000 0.997 139 K HN 0.577 nan 8.250 nan 0.000 0.510 140 E N -1.332 118.960 120.200 0.153 0.000 3.812 140 E HA -0.264 4.075 4.350 -0.018 0.000 0.321 140 E C -0.267 176.498 176.600 0.275 0.000 0.674 140 E CA 1.535 58.112 56.400 0.294 0.000 1.113 140 E CB -1.086 28.720 29.700 0.178 0.000 1.602 140 E HN 0.617 nan 8.360 nan 0.000 0.440 141 S N -0.476 115.333 115.700 0.182 0.000 2.566 141 S HA 0.211 4.670 4.470 -0.018 0.000 0.280 141 S C -0.069 174.648 174.600 0.195 0.000 1.343 141 S CA 0.709 59.008 58.200 0.165 0.000 1.036 141 S CB 0.652 63.907 63.200 0.093 0.000 0.866 141 S HN 0.207 nan 8.310 nan 0.000 0.526 142 T N 5.042 119.685 114.554 0.150 0.000 2.815 142 T HA 0.440 4.779 4.350 -0.018 0.000 0.289 142 T C -0.218 174.461 174.700 -0.035 0.000 1.000 142 T CA -0.478 61.660 62.100 0.063 0.000 0.958 142 T CB 0.575 69.414 68.868 -0.048 0.000 0.944 142 T HN 0.500 nan 8.240 nan 0.000 0.442 143 L N 3.043 124.222 121.223 -0.075 0.000 2.468 143 L HA 0.515 4.844 4.340 -0.018 0.000 0.254 143 L C 0.419 177.120 176.870 -0.282 0.000 1.171 143 L CA -0.945 53.841 54.840 -0.090 0.000 0.809 143 L CB 0.464 42.483 42.059 -0.067 0.000 1.155 143 L HN 0.526 nan 8.230 nan 0.000 0.473 144 H N 1.355 120.473 119.070 0.081 0.000 2.600 144 H HA 0.454 4.999 4.556 -0.018 0.000 0.357 144 H C -1.095 174.251 175.328 0.031 0.000 1.106 144 H CA -0.586 55.494 56.048 0.053 0.000 1.193 144 H CB 2.515 32.306 29.762 0.047 0.000 1.594 144 H HN 0.341 nan 8.280 nan 0.000 0.526 145 L N 3.655 124.971 121.223 0.156 0.000 2.296 145 L HA 0.476 4.805 4.340 -0.018 0.000 0.286 145 L C -0.640 176.275 176.870 0.075 0.000 1.023 145 L CA -0.629 54.263 54.840 0.086 0.000 0.812 145 L CB 0.877 42.969 42.059 0.055 0.000 1.223 145 L HN 0.305 nan 8.230 nan 0.000 0.421 146 V N 3.302 123.246 119.914 0.051 0.000 3.158 146 V HA 0.449 4.558 4.120 -0.018 0.000 0.311 146 V C -0.441 175.665 176.094 0.021 0.000 1.181 146 V CA -1.266 61.052 62.300 0.030 0.000 1.054 146 V CB 1.776 33.610 31.823 0.019 0.000 1.085 146 V HN 0.572 nan 8.190 nan 0.000 0.446 147 L N 0.397 121.628 121.223 0.014 0.000 2.490 147 L HA 0.482 4.811 4.340 -0.018 0.000 0.274 147 L C 0.110 176.987 176.870 0.011 0.000 1.201 147 L CA 0.338 55.184 54.840 0.012 0.000 0.869 147 L CB -0.710 41.354 42.059 0.008 0.000 1.123 147 L HN 0.888 nan 8.230 nan 0.000 0.484 148 R N 0.000 120.507 120.500 0.011 0.000 2.786 148 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 148 R CA 0.000 56.107 56.100 0.011 0.000 0.921 148 R CB 0.000 30.307 30.300 0.011 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535