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 2w6v_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.890 126.125 121.223 0.020 0.000 2.361 2 L HA 0.465 4.805 4.340 0.000 0.000 0.278 2 L C 0.851 177.736 176.870 0.026 0.000 1.113 2 L CA 0.323 55.185 54.840 0.038 0.000 0.849 2 L CB 1.428 43.530 42.059 0.072 0.000 1.155 2 L HN 0.878 nan 8.230 nan 0.000 0.452 3 S N 3.302 119.014 115.700 0.020 0.000 2.632 3 S HA 0.351 4.821 4.470 0.000 0.000 0.267 3 S C -1.812 172.795 174.600 0.011 0.000 1.276 3 S CA -1.247 56.959 58.200 0.011 0.000 0.998 3 S CB 1.227 64.430 63.200 0.005 0.000 0.953 3 S HN 0.366 nan 8.310 nan 0.000 0.547 4 P HA -0.139 nan 4.420 nan 0.000 0.216 4 P C 1.600 178.901 177.300 0.000 0.000 1.157 4 P CA 2.241 65.343 63.100 0.003 0.000 0.880 4 P CB -0.329 31.372 31.700 0.001 0.000 0.791 5 A N -0.375 122.445 122.820 -0.001 0.000 1.933 5 A HA -0.221 4.099 4.320 0.000 0.000 0.218 5 A C 2.033 179.615 177.584 -0.004 0.000 1.175 5 A CA 2.019 54.053 52.037 -0.003 0.000 0.628 5 A CB -1.345 17.652 19.000 -0.005 0.000 0.814 5 A HN 0.108 nan 8.150 nan 0.000 0.444 6 D N -0.042 120.359 120.400 0.003 0.000 2.097 6 D HA -0.133 4.507 4.640 0.000 0.000 0.195 6 D C 1.927 178.224 176.300 -0.005 0.000 0.989 6 D CA 1.467 55.472 54.000 0.009 0.000 0.827 6 D CB -0.282 40.537 40.800 0.032 0.000 0.966 6 D HN 0.502 nan 8.370 nan 0.000 0.456 7 K N 0.130 120.529 120.400 -0.003 0.000 2.063 7 K HA -0.088 4.232 4.320 0.000 0.000 0.208 7 K C 2.217 178.792 176.600 -0.041 0.000 1.048 7 K CA 1.304 57.577 56.287 -0.024 0.000 0.928 7 K CB -0.240 32.258 32.500 -0.003 0.000 0.713 7 K HN 0.055 nan 8.250 nan 0.000 0.442 8 T N 1.477 116.018 114.554 -0.021 0.000 2.684 8 T HA -0.120 4.230 4.350 0.000 0.000 0.267 8 T C 1.605 176.295 174.700 -0.017 0.000 1.036 8 T CA 1.462 63.553 62.100 -0.016 0.000 1.148 8 T CB -0.286 68.577 68.868 -0.008 0.000 0.863 8 T HN 0.197 nan 8.240 nan 0.000 0.436 9 N N 0.828 119.518 118.700 -0.017 0.000 2.084 9 N HA -0.057 4.683 4.740 0.000 0.000 0.190 9 N C 2.000 177.499 175.510 -0.017 0.000 1.030 9 N CA 0.732 53.776 53.050 -0.009 0.000 0.849 9 N CB -0.832 37.650 38.487 -0.009 0.000 1.012 9 N HN 0.189 nan 8.380 nan 0.000 0.423 10 V N 1.710 121.579 119.914 -0.076 0.000 2.295 10 V HA -0.226 3.894 4.120 0.000 0.000 0.246 10 V C 2.163 178.194 176.094 -0.106 0.000 1.049 10 V CA 1.602 63.791 62.300 -0.184 0.000 1.024 10 V CB -0.365 31.179 31.823 -0.465 0.000 0.648 10 V HN 0.331 nan 8.190 nan 0.000 0.447 11 K N 0.125 120.477 120.400 -0.079 0.000 2.057 11 K HA -0.118 4.202 4.320 0.000 0.000 0.207 11 K C 2.319 178.949 176.600 0.050 0.000 1.049 11 K CA 1.422 57.708 56.287 -0.002 0.000 0.931 11 K CB -0.448 32.043 32.500 -0.014 0.000 0.714 11 K HN 0.473 nan 8.250 nan 0.000 0.440 12 A N 1.777 124.617 122.820 0.033 0.000 1.865 12 A HA -0.177 4.143 4.320 0.000 0.000 0.217 12 A C 2.433 180.064 177.584 0.079 0.000 1.191 12 A CA 2.069 54.133 52.037 0.045 0.000 0.623 12 A CB -0.888 18.132 19.000 0.033 0.000 0.826 12 A HN 0.341 nan 8.150 nan 0.000 0.444 13 A N -1.780 121.104 122.820 0.106 0.000 1.877 13 A HA -0.209 4.112 4.320 0.000 0.000 0.216 13 A C 2.188 179.907 177.584 0.225 0.000 1.186 13 A CA 1.387 53.525 52.037 0.167 0.000 0.620 13 A CB -0.968 18.153 19.000 0.201 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.443 14 W N 0.582 121.876 121.300 -0.009 0.000 2.425 14 W HA -0.100 4.560 4.660 -0.000 0.000 0.277 14 W C 2.109 178.629 176.519 0.001 0.000 1.231 14 W CA 0.989 58.331 57.345 -0.006 0.000 1.248 14 W CB -0.158 29.264 29.460 -0.064 0.000 1.117 14 W HN 0.432 nan 8.180 nan 0.000 0.568 15 G N 1.012 109.858 108.800 0.078 0.000 2.446 15 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 15 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 15 G C 1.390 176.260 174.900 -0.050 0.000 1.168 15 G CA 1.487 46.581 45.100 -0.009 0.000 0.771 15 G HN 0.125 nan 8.290 nan 0.000 0.551 16 K N 0.398 120.797 120.400 -0.002 0.000 2.063 16 K HA -0.025 4.295 4.320 0.000 0.000 0.208 16 K C 2.524 179.117 176.600 -0.011 0.000 1.048 16 K CA 1.253 57.548 56.287 0.013 0.000 0.928 16 K CB -0.755 31.781 32.500 0.060 0.000 0.713 16 K HN 0.168 nan 8.250 nan 0.000 0.442 17 V N 0.066 119.935 119.914 -0.076 0.000 2.252 17 V HA -0.201 3.919 4.120 0.000 0.000 0.249 17 V C 1.849 177.761 176.094 -0.304 0.000 1.056 17 V CA 1.888 64.071 62.300 -0.195 0.000 1.022 17 V CB -1.515 29.999 31.823 -0.514 0.000 0.641 17 V HN 0.738 nan 8.190 nan 0.000 0.445 18 G N -0.014 108.551 108.800 -0.392 0.000 2.622 18 G HA2 -0.357 3.603 3.960 0.000 0.000 0.307 18 G HA3 -0.357 3.603 3.960 0.000 0.000 0.307 18 G C 1.090 175.742 174.900 -0.414 0.000 1.226 18 G CA 0.818 45.716 45.100 -0.337 0.000 0.997 18 G HN 1.260 nan 8.290 nan 0.000 0.551 19 A N -0.913 121.657 122.820 -0.417 0.000 2.168 19 A HA 0.166 4.486 4.320 0.000 0.000 0.215 19 A C 1.724 178.974 177.584 -0.556 0.000 1.152 19 A CA 1.820 53.593 52.037 -0.440 0.000 0.716 19 A CB -0.503 18.256 19.000 -0.402 0.000 0.794 19 A HN 0.727 nan 8.150 nan 0.000 0.465 20 H N -0.551 118.205 119.070 -0.522 0.000 2.547 20 H HA 0.210 4.766 4.556 0.000 0.000 0.266 20 H C 2.252 177.032 175.328 -0.912 0.000 0.988 20 H CA 0.623 56.194 56.048 -0.796 0.000 1.147 20 H CB -0.232 28.740 29.762 -1.316 0.000 1.365 20 H HN 0.560 nan 8.280 nan 0.000 0.589 21 A N 1.287 123.754 122.820 -0.589 0.000 1.884 21 A HA -0.191 4.129 4.320 0.000 0.000 0.219 21 A C 2.818 180.307 177.584 -0.159 0.000 1.197 21 A CA 1.837 53.601 52.037 -0.456 0.000 0.637 21 A CB -1.251 17.490 19.000 -0.432 0.000 0.827 21 A HN 0.468 nan 8.150 nan 0.000 0.450 22 G N -0.635 108.085 108.800 -0.133 0.000 2.491 22 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 22 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 22 G C 1.401 176.286 174.900 -0.025 0.000 1.180 22 G CA 1.177 46.251 45.100 -0.044 0.000 0.774 22 G HN 0.673 nan 8.290 nan 0.000 0.562 23 E N -0.409 119.744 120.200 -0.079 0.000 2.070 23 E HA -0.189 4.161 4.350 0.000 0.000 0.197 23 E C 2.355 179.039 176.600 0.140 0.000 1.004 23 E CA 1.402 57.803 56.400 0.000 0.000 0.805 23 E CB -0.268 29.414 29.700 -0.030 0.000 0.744 23 E HN 0.529 nan 8.360 nan 0.000 0.451 24 Y N 0.290 120.548 120.300 -0.069 0.000 2.224 24 Y HA -0.067 4.484 4.550 0.000 0.000 0.289 24 Y C 2.547 178.463 175.900 0.027 0.000 1.146 24 Y CA 0.949 59.018 58.100 -0.053 0.000 1.182 24 Y CB -1.381 37.024 38.460 -0.092 0.000 0.983 24 Y HN 0.087 nan 8.280 nan 0.000 0.524 25 G N -0.051 108.872 108.800 0.205 0.000 2.491 25 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 25 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 25 G C 1.993 176.931 174.900 0.062 0.000 1.180 25 G CA 1.620 46.797 45.100 0.129 0.000 0.774 25 G HN 0.472 nan 8.290 nan 0.000 0.562 26 A N 0.500 123.358 122.820 0.064 0.000 1.902 26 A HA -0.019 4.301 4.320 0.000 0.000 0.217 26 A C 2.183 179.797 177.584 0.049 0.000 1.181 26 A CA 2.049 54.117 52.037 0.050 0.000 0.623 26 A CB -0.468 18.559 19.000 0.045 0.000 0.818 26 A HN 0.517 nan 8.150 nan 0.000 0.443 27 E N -0.063 120.186 120.200 0.081 0.000 2.051 27 E HA -0.114 4.236 4.350 0.000 0.000 0.192 27 E C 2.150 178.766 176.600 0.027 0.000 0.991 27 E CA 1.035 57.483 56.400 0.080 0.000 0.799 27 E CB -0.285 29.491 29.700 0.127 0.000 0.748 27 E HN 0.509 nan 8.360 nan 0.000 0.449 28 A N 1.233 124.066 122.820 0.023 0.000 1.883 28 A HA -0.194 4.126 4.320 0.000 0.000 0.217 28 A C 2.232 179.752 177.584 -0.108 0.000 1.186 28 A CA 1.457 53.480 52.037 -0.023 0.000 0.624 28 A CB -0.802 18.205 19.000 0.012 0.000 0.822 28 A HN 0.334 nan 8.150 nan 0.000 0.444 29 L N -0.957 120.173 121.223 -0.156 0.000 2.012 29 L HA -0.233 4.107 4.340 0.000 0.000 0.210 29 L C 2.698 179.239 176.870 -0.548 0.000 1.073 29 L CA 1.932 56.514 54.840 -0.430 0.000 0.748 29 L CB -0.546 41.349 42.059 -0.273 0.000 0.891 29 L HN 0.593 nan 8.230 nan 0.000 0.431 30 E N 0.364 120.480 120.200 -0.139 0.000 2.058 30 E HA -0.261 4.089 4.350 0.000 0.000 0.194 30 E C 2.367 178.976 176.600 0.015 0.000 0.997 30 E CA 1.299 57.728 56.400 0.047 0.000 0.801 30 E CB 0.072 29.844 29.700 0.121 0.000 0.746 30 E HN 0.357 nan 8.360 nan 0.000 0.450 31 R N -0.018 120.463 120.500 -0.031 0.000 2.083 31 R HA -0.170 4.170 4.340 0.000 0.000 0.237 31 R C 2.569 178.854 176.300 -0.025 0.000 1.137 31 R CA 1.904 57.985 56.100 -0.031 0.000 0.951 31 R CB -0.371 29.904 30.300 -0.041 0.000 0.851 31 R HN 0.341 nan 8.270 nan 0.000 0.434 32 M N -0.043 119.520 119.600 -0.062 0.000 2.080 32 M HA -0.187 4.293 4.480 0.000 0.000 0.260 32 M C 1.494 177.851 176.300 0.095 0.000 1.068 32 M CA 1.805 57.129 55.300 0.041 0.000 1.109 32 M CB -0.051 32.458 32.600 -0.152 0.000 1.342 32 M HN 0.031 nan 8.290 nan 0.000 0.405 33 F N 0.551 120.570 119.950 0.115 0.000 2.134 33 F HA -0.168 4.359 4.527 0.000 0.000 0.299 33 F C 2.122 177.953 175.800 0.053 0.000 1.097 33 F CA 1.185 59.240 58.000 0.091 0.000 1.264 33 F CB -1.130 37.901 39.000 0.052 0.000 1.001 33 F HN 0.155 nan 8.300 nan 0.000 0.479 34 L N -1.477 119.856 121.223 0.184 0.000 2.072 34 L HA -0.141 4.199 4.340 0.000 0.000 0.205 34 L C 2.416 179.251 176.870 -0.058 0.000 1.079 34 L CA 1.166 56.043 54.840 0.062 0.000 0.752 34 L CB -0.768 41.311 42.059 0.032 0.000 0.906 34 L HN 0.029 nan 8.230 nan 0.000 0.436 35 S N -0.820 114.768 115.700 -0.187 0.000 2.395 35 S HA 0.038 4.508 4.470 0.000 0.000 0.225 35 S C 0.276 174.416 174.600 -0.766 0.000 1.027 35 S CA 0.818 58.672 58.200 -0.576 0.000 0.965 35 S CB 0.066 62.736 63.200 -0.883 0.000 0.812 35 S HN 0.172 nan 8.310 nan 0.000 0.482 36 F N 0.606 120.617 119.950 0.101 0.000 2.686 36 F HA 0.407 4.934 4.527 -0.000 0.000 0.365 36 F C -2.382 173.505 175.800 0.145 0.000 1.196 36 F CA -2.465 55.598 58.000 0.106 0.000 1.198 36 F CB 1.110 40.168 39.000 0.097 0.000 1.454 36 F HN -0.056 nan 8.300 nan 0.000 0.539 37 P HA -0.152 nan 4.420 nan 0.000 0.219 37 P C 1.846 179.264 177.300 0.196 0.000 1.146 37 P CA 1.585 64.798 63.100 0.189 0.000 0.808 37 P CB -0.039 31.725 31.700 0.107 0.000 0.779 38 T N -3.325 111.348 114.554 0.198 0.000 2.849 38 T HA -0.195 4.155 4.350 0.000 0.000 0.270 38 T C 1.734 176.560 174.700 0.209 0.000 1.066 38 T CA 2.027 64.221 62.100 0.157 0.000 1.130 38 T CB -1.868 67.082 68.868 0.136 0.000 0.864 38 T HN 0.242 nan 8.240 nan 0.000 0.481 39 T N 0.119 114.876 114.554 0.338 0.000 2.962 39 T HA 0.016 4.366 4.350 0.000 0.000 0.270 39 T C 1.759 176.803 174.700 0.574 0.000 1.088 39 T CA 0.736 63.134 62.100 0.497 0.000 1.127 39 T CB -0.522 68.637 68.868 0.485 0.000 0.883 39 T HN 0.498 nan 8.240 nan 0.000 0.493 40 K N 1.362 121.984 120.400 0.370 0.000 2.442 40 K HA -0.039 4.281 4.320 0.000 0.000 0.198 40 K C 2.512 179.148 176.600 0.060 0.000 1.042 40 K CA 1.423 57.792 56.287 0.137 0.000 0.958 40 K CB -0.411 32.081 32.500 -0.014 0.000 0.766 40 K HN 0.698 nan 8.250 nan 0.000 0.474 41 T N -1.865 112.673 114.554 -0.027 0.000 3.007 41 T HA -0.140 4.210 4.350 0.000 0.000 0.270 41 T C 1.471 175.928 174.700 -0.404 0.000 1.107 41 T CA 0.801 62.750 62.100 -0.251 0.000 1.118 41 T CB -0.287 68.352 68.868 -0.382 0.000 0.889 41 T HN 0.176 nan 8.240 nan 0.000 0.506 42 Y N 0.038 120.298 120.300 -0.067 0.000 2.511 42 Y HA 0.412 4.961 4.550 -0.000 0.000 0.279 42 Y C 0.465 175.984 175.900 -0.634 0.000 1.157 42 Y CA -0.796 57.102 58.100 -0.337 0.000 1.300 42 Y CB -0.014 38.188 38.460 -0.430 0.000 1.052 42 Y HN 0.251 nan 8.280 nan 0.000 0.529 43 F N 0.144 120.034 119.950 -0.100 0.000 2.688 43 F HA 0.338 4.865 4.527 -0.000 0.000 0.376 43 F C -1.812 173.821 175.800 -0.279 0.000 1.428 43 F CA -2.193 55.554 58.000 -0.422 0.000 1.156 43 F CB 0.654 39.227 39.000 -0.713 0.000 1.141 43 F HN -0.129 nan 8.300 nan 0.000 0.521 44 P HA -0.174 nan 4.420 nan 0.000 0.223 44 P C 1.118 178.519 177.300 0.168 0.000 1.151 44 P CA 1.531 64.690 63.100 0.099 0.000 0.787 44 P CB -0.131 31.615 31.700 0.077 0.000 0.788 45 H N -3.033 116.099 119.070 0.104 0.000 2.539 45 H HA 0.201 4.757 4.556 0.000 0.000 0.267 45 H C 0.001 175.542 175.328 0.355 0.000 0.982 45 H CA -0.482 55.676 56.048 0.184 0.000 1.146 45 H CB -0.745 29.122 29.762 0.175 0.000 1.382 45 H HN 0.018 nan 8.280 nan 0.000 0.577 46 F N 2.232 122.032 119.950 -0.251 0.000 2.422 46 F HA 0.223 4.750 4.527 0.000 0.000 0.333 46 F C 0.455 176.176 175.800 -0.132 0.000 1.095 46 F CA -1.854 56.023 58.000 -0.205 0.000 1.038 46 F CB 1.435 40.273 39.000 -0.269 0.000 1.156 46 F HN -0.033 nan 8.300 nan 0.000 0.483 47 D N 3.781 124.179 120.400 -0.003 0.000 2.339 47 D HA 0.133 4.773 4.640 0.000 0.000 0.256 47 D C 0.375 176.657 176.300 -0.029 0.000 1.214 47 D CA 0.274 54.258 54.000 -0.027 0.000 0.877 47 D CB 0.628 41.396 40.800 -0.054 0.000 1.111 47 D HN 0.530 nan 8.370 nan 0.000 0.478 48 L N 2.403 123.605 121.223 -0.035 0.000 2.700 48 L HA 0.134 4.474 4.340 0.000 0.000 0.234 48 L C 0.861 177.744 176.870 0.022 0.000 1.156 48 L CA -0.301 54.504 54.840 -0.058 0.000 0.946 48 L CB 0.015 41.914 42.059 -0.266 0.000 1.216 48 L HN 0.163 nan 8.230 nan 0.000 0.493 49 S N -0.850 114.864 115.700 0.022 0.000 2.566 49 S HA -0.030 4.441 4.470 0.000 0.000 0.280 49 S C 0.130 174.781 174.600 0.085 0.000 1.343 49 S CA -0.232 58.002 58.200 0.057 0.000 1.036 49 S CB 0.269 63.492 63.200 0.038 0.000 0.866 49 S HN 0.306 nan 8.310 nan 0.000 0.526 50 H N 0.391 119.482 119.070 0.034 0.000 3.034 50 H HA 0.343 4.899 4.556 0.000 0.000 0.324 50 H C 1.388 176.733 175.328 0.027 0.000 1.015 50 H CA 1.478 57.549 56.048 0.038 0.000 1.429 50 H CB -0.239 29.540 29.762 0.030 0.000 1.429 50 H HN 0.827 nan 8.280 nan 0.000 0.585 51 G N 3.031 111.513 108.800 -0.531 0.000 2.179 51 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 51 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 51 G C 0.488 175.300 174.900 -0.147 0.000 0.977 51 G CA 0.399 45.295 45.100 -0.340 0.000 0.641 51 G HN 0.910 nan 8.290 nan 0.000 0.533 52 S N 0.489 116.129 115.700 -0.100 0.000 2.544 52 S HA 0.480 4.950 4.470 0.000 0.000 0.290 52 S C 1.907 176.452 174.600 -0.091 0.000 1.276 52 S CA 0.759 58.911 58.200 -0.081 0.000 1.075 52 S CB 0.809 63.969 63.200 -0.066 0.000 0.849 52 S HN 1.668 nan 8.310 nan 0.000 0.494 53 A N 4.781 127.541 122.820 -0.100 0.000 1.972 53 A HA -0.118 4.202 4.320 0.000 0.000 0.219 53 A C 2.122 179.627 177.584 -0.131 0.000 1.169 53 A CA 1.611 53.592 52.037 -0.093 0.000 0.635 53 A CB -0.553 18.399 19.000 -0.081 0.000 0.810 53 A HN 0.950 nan 8.150 nan 0.000 0.446 54 Q N -0.581 119.069 119.800 -0.250 0.000 2.046 54 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 54 Q C 2.127 177.968 176.000 -0.264 0.000 0.975 54 Q CA 1.694 57.194 55.803 -0.505 0.000 0.836 54 Q CB -0.320 27.772 28.738 -1.075 0.000 0.896 54 Q HN 0.498 nan 8.270 nan 0.000 0.428 55 V N 1.274 121.137 119.914 -0.084 0.000 2.407 55 V HA -0.263 3.857 4.120 0.000 0.000 0.248 55 V C 1.978 178.142 176.094 0.116 0.000 1.055 55 V CA 1.788 64.181 62.300 0.154 0.000 1.049 55 V CB -0.436 31.488 31.823 0.168 0.000 0.662 55 V HN 0.287 nan 8.190 nan 0.000 0.455 56 K N 0.367 120.787 120.400 0.033 0.000 2.057 56 K HA -0.076 4.244 4.320 0.000 0.000 0.206 56 K C 2.297 178.929 176.600 0.052 0.000 1.050 56 K CA 1.440 57.743 56.287 0.027 0.000 0.935 56 K CB -0.649 31.844 32.500 -0.011 0.000 0.715 56 K HN 0.541 nan 8.250 nan 0.000 0.439 57 G N 0.454 109.287 108.800 0.054 0.000 2.421 57 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 57 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 57 G C 1.346 176.358 174.900 0.187 0.000 1.171 57 G CA 1.167 46.320 45.100 0.088 0.000 0.775 57 G HN 0.325 nan 8.290 nan 0.000 0.543 58 H N 0.923 120.090 119.070 0.161 0.000 2.353 58 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 58 H C 2.681 178.119 175.328 0.183 0.000 1.090 58 H CA 1.776 57.973 56.048 0.249 0.000 1.327 58 H CB -0.665 29.351 29.762 0.424 0.000 1.383 58 H HN 0.219 nan 8.280 nan 0.000 0.508 59 G N 0.556 109.384 108.800 0.047 0.000 2.469 59 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 59 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 59 G C 1.759 176.666 174.900 0.012 0.000 1.150 59 G CA 0.916 46.008 45.100 -0.014 0.000 0.763 59 G HN 0.455 nan 8.290 nan 0.000 0.561 60 K N 0.456 120.880 120.400 0.041 0.000 2.063 60 K HA -0.111 4.209 4.320 0.000 0.000 0.208 60 K C 2.536 179.177 176.600 0.069 0.000 1.048 60 K CA 1.482 57.799 56.287 0.050 0.000 0.928 60 K CB -0.164 32.364 32.500 0.046 0.000 0.713 60 K HN 0.246 nan 8.250 nan 0.000 0.442 61 K N 0.081 120.527 120.400 0.077 0.000 2.026 61 K HA -0.106 4.214 4.320 0.000 0.000 0.208 61 K C 2.054 178.700 176.600 0.077 0.000 1.048 61 K CA 1.469 57.818 56.287 0.103 0.000 0.929 61 K CB -0.133 32.475 32.500 0.181 0.000 0.713 61 K HN -0.035 nan 8.250 nan 0.000 0.439 62 V N 1.597 121.499 119.914 -0.019 0.000 2.287 62 V HA -0.312 3.808 4.120 0.000 0.000 0.248 62 V C 2.382 178.531 176.094 0.091 0.000 1.053 62 V CA 2.141 64.439 62.300 -0.004 0.000 1.027 62 V CB -0.810 30.944 31.823 -0.115 0.000 0.646 62 V HN 0.402 nan 8.190 nan 0.000 0.447 63 A N 0.028 122.931 122.820 0.138 0.000 1.883 63 A HA -0.287 4.033 4.320 0.000 0.000 0.217 63 A C 1.994 179.762 177.584 0.307 0.000 1.186 63 A CA 2.221 54.433 52.037 0.292 0.000 0.624 63 A CB -0.751 18.394 19.000 0.243 0.000 0.822 63 A HN 0.556 nan 8.150 nan 0.000 0.444 64 D N -0.025 120.492 120.400 0.195 0.000 2.144 64 D HA -0.043 4.597 4.640 0.000 0.000 0.199 64 D C 2.178 178.578 176.300 0.167 0.000 0.984 64 D CA 1.455 55.562 54.000 0.179 0.000 0.834 64 D CB -0.449 40.425 40.800 0.124 0.000 0.955 64 D HN 0.448 nan 8.370 nan 0.000 0.465 65 A N 0.558 123.458 122.820 0.134 0.000 1.933 65 A HA -0.104 4.216 4.320 0.000 0.000 0.218 65 A C 2.364 179.996 177.584 0.079 0.000 1.175 65 A CA 0.822 52.919 52.037 0.100 0.000 0.628 65 A CB -0.703 18.349 19.000 0.087 0.000 0.814 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 L N -0.804 120.457 121.223 0.063 0.000 2.056 66 L HA -0.150 4.190 4.340 0.000 0.000 0.207 66 L C 2.791 179.620 176.870 -0.068 0.000 1.078 66 L CA 1.691 56.495 54.840 -0.061 0.000 0.749 66 L CB -0.891 41.008 42.059 -0.266 0.000 0.901 66 L HN 0.339 nan 8.230 nan 0.000 0.433 67 T N -0.593 114.080 114.554 0.198 0.000 2.684 67 T HA -0.211 4.139 4.350 0.000 0.000 0.267 67 T C 1.711 176.545 174.700 0.224 0.000 1.036 67 T CA 1.776 64.106 62.100 0.383 0.000 1.148 67 T CB -0.353 68.809 68.868 0.491 0.000 0.863 67 T HN 0.268 nan 8.240 nan 0.000 0.436 68 N N 1.461 120.284 118.700 0.204 0.000 2.069 68 N HA -0.103 4.638 4.740 0.000 0.000 0.191 68 N C 1.952 177.624 175.510 0.270 0.000 1.031 68 N CA 1.794 54.988 53.050 0.239 0.000 0.852 68 N CB -0.656 37.923 38.487 0.154 0.000 1.018 68 N HN 0.377 nan 8.380 nan 0.000 0.423 69 A N 0.271 123.195 122.820 0.172 0.000 1.859 69 A HA -0.165 4.155 4.320 0.000 0.000 0.217 69 A C 2.539 180.266 177.584 0.239 0.000 1.198 69 A CA 2.271 54.424 52.037 0.193 0.000 0.629 69 A CB -1.255 17.841 19.000 0.159 0.000 0.830 69 A HN 0.179 nan 8.150 nan 0.000 0.446 70 V N -0.210 119.795 119.914 0.151 0.000 2.324 70 V HA -0.301 3.819 4.120 0.000 0.000 0.250 70 V C 3.021 179.124 176.094 0.015 0.000 1.060 70 V CA 2.211 64.492 62.300 -0.032 0.000 1.042 70 V CB -1.246 30.449 31.823 -0.213 0.000 0.650 70 V HN 0.668 nan 8.190 nan 0.000 0.450 71 A N -1.553 121.293 122.820 0.042 0.000 2.015 71 A HA -0.155 4.165 4.320 0.000 0.000 0.219 71 A C 1.613 179.017 177.584 -0.299 0.000 1.163 71 A CA 1.221 53.197 52.037 -0.102 0.000 0.646 71 A CB -0.440 18.504 19.000 -0.093 0.000 0.806 71 A HN 0.738 nan 8.150 nan 0.000 0.448 72 H N -1.216 117.887 119.070 0.055 0.000 2.481 72 H HA 0.216 4.772 4.556 -0.000 0.000 0.273 72 H C 1.249 176.610 175.328 0.055 0.000 1.145 72 H CA 0.090 56.166 56.048 0.047 0.000 0.964 72 H CB 0.296 30.082 29.762 0.040 0.000 1.722 72 H HN 0.222 nan 8.280 nan 0.000 0.573 73 V N 0.945 120.931 119.914 0.121 0.000 2.469 73 V HA -0.234 3.886 4.120 0.000 0.000 0.251 73 V C 1.172 177.324 176.094 0.097 0.000 1.064 73 V CA 2.074 64.455 62.300 0.134 0.000 1.066 73 V CB 0.069 31.956 31.823 0.106 0.000 0.667 73 V HN 0.422 nan 8.190 nan 0.000 0.461 74 D N 0.422 120.865 120.400 0.072 0.000 2.340 74 D HA 0.036 4.676 4.640 0.000 0.000 0.220 74 D C 0.358 176.692 176.300 0.056 0.000 1.039 74 D CA 0.864 54.896 54.000 0.053 0.000 0.866 74 D CB 0.040 40.863 40.800 0.038 0.000 0.913 74 D HN 0.803 nan 8.370 nan 0.000 0.523 75 D N -0.462 119.987 120.400 0.081 0.000 3.100 75 D HA 0.066 4.707 4.640 0.000 0.000 0.350 75 D C 1.042 177.377 176.300 0.059 0.000 1.310 75 D CA -0.179 53.861 54.000 0.066 0.000 0.741 75 D CB -0.559 40.286 40.800 0.075 0.000 1.248 75 D HN -0.030 nan 8.370 nan 0.000 0.527 76 M N -0.082 119.545 119.600 0.044 0.000 2.175 76 M HA 0.020 4.500 4.480 0.000 0.000 0.264 76 M C -0.859 175.426 176.300 -0.025 0.000 1.063 76 M CA 1.509 56.819 55.300 0.017 0.000 1.119 76 M CB -1.126 31.470 32.600 -0.006 0.000 1.377 76 M HN 0.037 nan 8.290 nan 0.000 0.415 77 P HA -0.165 nan 4.420 nan 0.000 0.216 77 P C 0.888 178.169 177.300 -0.033 0.000 1.153 77 P CA 1.446 64.523 63.100 -0.039 0.000 0.858 77 P CB -0.145 31.536 31.700 -0.031 0.000 0.789 78 N N -0.647 118.037 118.700 -0.026 0.000 2.171 78 N HA -0.105 4.635 4.740 0.000 0.000 0.184 78 N C 1.633 177.105 175.510 -0.064 0.000 1.021 78 N CA 1.292 54.322 53.050 -0.034 0.000 0.854 78 N CB -0.804 37.667 38.487 -0.026 0.000 0.994 78 N HN -0.078 nan 8.380 nan 0.000 0.426 79 A N 0.355 123.120 122.820 -0.091 0.000 1.908 79 A HA -0.058 4.262 4.320 0.000 0.000 0.218 79 A C 1.872 179.406 177.584 -0.083 0.000 1.181 79 A CA 1.136 53.077 52.037 -0.160 0.000 0.627 79 A CB -0.652 18.249 19.000 -0.166 0.000 0.818 79 A HN 0.385 nan 8.150 nan 0.000 0.445 80 L N -0.631 120.561 121.223 -0.052 0.000 2.653 80 L HA 0.095 4.435 4.340 0.000 0.000 0.231 80 L C 2.271 179.133 176.870 -0.014 0.000 1.153 80 L CA 0.418 55.239 54.840 -0.032 0.000 0.933 80 L CB -0.016 42.009 42.059 -0.058 0.000 1.175 80 L HN 0.428 nan 8.230 nan 0.000 0.473 81 S N 0.985 116.676 115.700 -0.015 0.000 2.359 81 S HA -0.233 4.237 4.470 0.000 0.000 0.224 81 S C 2.196 176.812 174.600 0.027 0.000 1.035 81 S CA 1.729 59.930 58.200 0.002 0.000 1.018 81 S CB 0.104 63.303 63.200 -0.001 0.000 0.876 81 S HN 0.525 nan 8.310 nan 0.000 0.448 82 A N 0.730 123.568 122.820 0.030 0.000 1.969 82 A HA 0.051 4.371 4.320 0.000 0.000 0.218 82 A C 2.087 179.720 177.584 0.081 0.000 1.169 82 A CA 1.357 53.423 52.037 0.049 0.000 0.635 82 A CB -0.681 18.344 19.000 0.042 0.000 0.810 82 A HN 0.527 nan 8.150 nan 0.000 0.445 83 L N 0.721 122.001 121.223 0.096 0.000 2.093 83 L HA -0.110 4.230 4.340 0.000 0.000 0.208 83 L C 2.863 179.874 176.870 0.234 0.000 1.085 83 L CA 2.431 57.383 54.840 0.187 0.000 0.755 83 L CB -0.605 41.548 42.059 0.157 0.000 0.904 83 L HN 0.538 nan 8.230 nan 0.000 0.435 84 S N -1.576 114.182 115.700 0.096 0.000 2.368 84 S HA -0.195 4.275 4.470 0.000 0.000 0.225 84 S C 1.756 176.392 174.600 0.059 0.000 1.030 84 S CA 1.190 59.430 58.200 0.066 0.000 0.999 84 S CB -0.729 62.473 63.200 0.003 0.000 0.844 84 S HN 0.429 nan 8.310 nan 0.000 0.459 85 D N 1.611 122.049 120.400 0.062 0.000 2.104 85 D HA -0.054 4.586 4.640 0.000 0.000 0.194 85 D C 1.905 178.224 176.300 0.033 0.000 0.994 85 D CA 1.104 55.151 54.000 0.077 0.000 0.830 85 D CB -0.606 40.261 40.800 0.111 0.000 0.959 85 D HN 0.364 nan 8.370 nan 0.000 0.452 86 L N 0.270 121.528 121.223 0.059 0.000 2.046 86 L HA -0.155 4.185 4.340 0.000 0.000 0.208 86 L C 1.963 178.777 176.870 -0.092 0.000 1.077 86 L CA 1.935 56.770 54.840 -0.007 0.000 0.747 86 L CB -0.617 41.437 42.059 -0.010 0.000 0.896 86 L HN 0.058 nan 8.230 nan 0.000 0.432 87 H N -0.822 118.249 119.070 0.001 0.000 2.395 87 H HA 0.103 4.659 4.556 0.000 0.000 0.299 87 H C 2.160 177.308 175.328 -0.299 0.000 1.070 87 H CA 1.355 57.426 56.048 0.038 0.000 1.356 87 H CB -0.348 29.598 29.762 0.307 0.000 1.401 87 H HN 0.475 nan 8.280 nan 0.000 0.524 88 A N 0.122 122.706 122.820 -0.393 0.000 1.930 88 A HA -0.145 4.175 4.320 0.000 0.000 0.217 88 A C 1.231 178.275 177.584 -0.901 0.000 1.175 88 A CA 1.651 53.032 52.037 -1.094 0.000 0.627 88 A CB -0.068 18.333 19.000 -0.999 0.000 0.815 88 A HN 0.467 nan 8.150 nan 0.000 0.443 89 H N -2.945 115.991 119.070 -0.223 0.000 3.170 89 H HA 0.225 4.781 4.556 0.000 0.000 0.264 89 H C 1.506 176.761 175.328 -0.122 0.000 1.113 89 H CA 1.103 57.058 56.048 -0.154 0.000 1.194 89 H CB 0.696 30.400 29.762 -0.097 0.000 1.553 89 H HN 0.524 nan 8.280 nan 0.000 0.538 90 K N 0.919 121.289 120.400 -0.049 0.000 2.448 90 K HA 0.225 4.545 4.320 0.000 0.000 0.220 90 K C 1.789 178.328 176.600 -0.101 0.000 1.259 90 K CA 0.226 56.474 56.287 -0.064 0.000 0.810 90 K CB -0.268 32.196 32.500 -0.060 0.000 1.540 90 K HN -0.008 nan 8.250 nan 0.000 0.434 91 L N 1.063 122.198 121.223 -0.147 0.000 2.046 91 L HA 0.048 4.388 4.340 0.000 0.000 0.208 91 L C 0.481 177.306 176.870 -0.076 0.000 1.077 91 L CA 1.189 55.938 54.840 -0.152 0.000 0.747 91 L CB -0.398 41.499 42.059 -0.270 0.000 0.896 91 L HN 0.302 nan 8.230 nan 0.000 0.432 92 R N -0.609 119.829 120.500 -0.102 0.000 3.416 92 R HA -0.141 4.199 4.340 0.000 0.000 0.263 92 R C -0.445 175.928 176.300 0.123 0.000 1.053 92 R CA -0.145 55.910 56.100 -0.074 0.000 0.705 92 R CB -2.140 28.119 30.300 -0.068 0.000 1.124 92 R HN 0.097 nan 8.270 nan 0.000 0.444 93 V N 1.537 121.490 119.914 0.066 0.000 2.493 93 V HA -0.070 4.050 4.120 0.000 0.000 0.292 93 V C 1.291 177.441 176.094 0.093 0.000 1.016 93 V CA 0.322 62.451 62.300 -0.284 0.000 1.097 93 V CB 0.744 32.245 31.823 -0.537 0.000 0.947 93 V HN 0.215 nan 8.190 nan 0.000 0.479 94 D N 7.037 127.489 120.400 0.087 0.000 2.493 94 D HA 0.005 4.645 4.640 0.000 0.000 0.240 94 D C -1.484 174.855 176.300 0.065 0.000 1.142 94 D CA -1.083 53.017 54.000 0.168 0.000 0.872 94 D CB 1.730 42.642 40.800 0.186 0.000 1.173 94 D HN 0.281 nan 8.370 nan 0.000 0.467 95 P HA -0.189 nan 4.420 nan 0.000 0.217 95 P C 1.541 178.913 177.300 0.120 0.000 1.148 95 P CA 1.066 64.223 63.100 0.094 0.000 0.828 95 P CB 0.064 31.689 31.700 -0.125 0.000 0.783 96 V N -2.584 117.348 119.914 0.029 0.000 2.568 96 V HA -0.246 3.874 4.120 0.000 0.000 0.253 96 V C 1.788 177.850 176.094 -0.055 0.000 1.072 96 V CA 1.990 64.286 62.300 -0.007 0.000 1.084 96 V CB -1.475 30.344 31.823 -0.007 0.000 0.676 96 V HN 0.127 nan 8.190 nan 0.000 0.469 97 N N 0.155 118.785 118.700 -0.117 0.000 2.396 97 N HA -0.009 4.731 4.740 0.000 0.000 0.180 97 N C 1.571 176.907 175.510 -0.291 0.000 1.028 97 N CA 1.598 54.513 53.050 -0.225 0.000 0.893 97 N CB -0.295 38.005 38.487 -0.311 0.000 0.967 97 N HN 0.605 nan 8.380 nan 0.000 0.440 98 F N 1.908 121.782 119.950 -0.126 0.000 2.216 98 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 98 F C 2.312 178.043 175.800 -0.114 0.000 1.085 98 F CA 0.940 58.862 58.000 -0.130 0.000 1.326 98 F CB -0.141 38.754 39.000 -0.175 0.000 1.027 98 F HN -0.087 nan 8.300 nan 0.000 0.497 99 K N 0.384 120.804 120.400 0.034 0.000 2.063 99 K HA -0.156 4.164 4.320 0.000 0.000 0.208 99 K C 1.967 178.521 176.600 -0.078 0.000 1.048 99 K CA 1.396 57.666 56.287 -0.028 0.000 0.928 99 K CB -0.423 32.036 32.500 -0.070 0.000 0.713 99 K HN 0.274 nan 8.250 nan 0.000 0.442 100 L N 0.289 121.396 121.223 -0.194 0.000 2.027 100 L HA -0.165 4.175 4.340 0.000 0.000 0.206 100 L C 2.390 179.220 176.870 -0.068 0.000 1.074 100 L CA 0.574 55.210 54.840 -0.339 0.000 0.745 100 L CB -0.507 41.213 42.059 -0.565 0.000 0.898 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 L N -0.426 120.767 121.223 -0.051 0.000 2.056 101 L HA -0.130 4.210 4.340 0.000 0.000 0.207 101 L C 2.595 179.487 176.870 0.036 0.000 1.078 101 L CA 1.657 56.494 54.840 -0.006 0.000 0.749 101 L CB -0.535 41.505 42.059 -0.032 0.000 0.901 101 L HN 0.085 nan 8.230 nan 0.000 0.433 102 S N -1.136 114.594 115.700 0.050 0.000 2.370 102 S HA -0.280 4.190 4.470 0.000 0.000 0.226 102 S C 1.972 176.637 174.600 0.108 0.000 1.033 102 S CA 1.458 59.700 58.200 0.070 0.000 1.011 102 S CB -0.733 62.504 63.200 0.061 0.000 0.852 102 S HN 0.696 nan 8.310 nan 0.000 0.457 103 H N 0.115 119.209 119.070 0.039 0.000 2.321 103 H HA -0.108 4.448 4.556 0.000 0.000 0.300 103 H C 2.026 177.405 175.328 0.085 0.000 1.087 103 H CA 1.778 57.872 56.048 0.077 0.000 1.319 103 H CB -0.301 29.512 29.762 0.085 0.000 1.379 103 H HN 0.411 nan 8.280 nan 0.000 0.501 104 C N 0.694 119.992 119.300 -0.003 0.000 2.435 104 C HA -0.043 4.417 4.460 0.000 0.000 0.279 104 C C 3.084 178.025 174.990 -0.082 0.000 1.321 104 C CA 0.266 59.240 59.018 -0.074 0.000 1.752 104 C CB -0.991 26.774 27.740 0.043 0.000 1.959 104 C HN 0.485 nan 8.230 nan 0.000 0.500 105 L N 0.111 121.323 121.223 -0.019 0.000 2.017 105 L HA -0.171 4.169 4.340 0.000 0.000 0.208 105 L C 2.636 179.499 176.870 -0.012 0.000 1.073 105 L CA 1.368 56.221 54.840 0.021 0.000 0.745 105 L CB -0.599 41.499 42.059 0.066 0.000 0.894 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 L N -0.812 120.396 121.223 -0.024 0.000 2.012 106 L HA -0.251 4.089 4.340 0.000 0.000 0.210 106 L C 2.540 179.234 176.870 -0.294 0.000 1.073 106 L CA 1.252 56.063 54.840 -0.049 0.000 0.748 106 L CB -0.362 41.731 42.059 0.057 0.000 0.891 106 L HN 0.097 nan 8.230 nan 0.000 0.431 107 V N -0.636 119.078 119.914 -0.334 0.000 2.343 107 V HA -0.298 3.822 4.120 0.000 0.000 0.247 107 V C 2.516 178.401 176.094 -0.348 0.000 1.051 107 V CA 2.318 64.389 62.300 -0.382 0.000 1.036 107 V CB -0.731 30.873 31.823 -0.364 0.000 0.654 107 V HN 0.514 nan 8.190 nan 0.000 0.451 108 T N 0.529 114.939 114.554 -0.239 0.000 2.674 108 T HA -0.162 4.188 4.350 0.000 0.000 0.265 108 T C 1.900 176.448 174.700 -0.254 0.000 1.039 108 T CA 1.684 63.671 62.100 -0.188 0.000 1.150 108 T CB -0.348 68.477 68.868 -0.073 0.000 0.864 108 T HN 0.299 nan 8.240 nan 0.000 0.427 109 L N 0.851 121.934 121.223 -0.233 0.000 2.042 109 L HA -0.124 4.216 4.340 0.000 0.000 0.210 109 L C 3.078 179.666 176.870 -0.469 0.000 1.076 109 L CA 1.260 55.971 54.840 -0.215 0.000 0.749 109 L CB -0.765 41.295 42.059 0.001 0.000 0.893 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N 0.187 122.442 122.820 -0.942 0.000 1.892 110 A HA -0.250 4.070 4.320 0.000 0.000 0.218 110 A C 2.441 179.705 177.584 -0.532 0.000 1.188 110 A CA 2.005 53.351 52.037 -1.151 0.000 0.631 110 A CB -0.827 17.407 19.000 -1.277 0.000 0.822 110 A HN 0.424 nan 8.150 nan 0.000 0.447 111 A N -2.197 120.340 122.820 -0.471 0.000 2.172 111 A HA -0.007 4.313 4.320 0.000 0.000 0.216 111 A C 1.610 178.843 177.584 -0.585 0.000 1.154 111 A CA 1.643 53.400 52.037 -0.467 0.000 0.701 111 A CB -0.595 18.111 19.000 -0.490 0.000 0.789 111 A HN 0.744 nan 8.150 nan 0.000 0.465 112 H N -2.198 116.652 119.070 -0.366 0.000 3.170 112 H HA 0.416 4.972 4.556 0.000 0.000 0.264 112 H C -0.214 175.011 175.328 -0.171 0.000 1.113 112 H CA -0.081 55.763 56.048 -0.341 0.000 1.194 112 H CB 0.676 30.009 29.762 -0.715 0.000 1.553 112 H HN 0.253 nan 8.280 nan 0.000 0.538 113 L N 2.284 123.482 121.223 -0.043 0.000 2.679 113 L HA 0.248 4.588 4.340 0.000 0.000 0.238 113 L C -1.847 175.058 176.870 0.058 0.000 1.330 113 L CA -1.346 53.522 54.840 0.046 0.000 0.935 113 L CB 1.338 43.468 42.059 0.118 0.000 1.243 113 L HN 0.056 nan 8.230 nan 0.000 0.484 114 P HA -0.192 nan 4.420 nan 0.000 0.215 114 P C 1.450 178.791 177.300 0.069 0.000 1.157 114 P CA 1.425 64.546 63.100 0.035 0.000 0.868 114 P CB 0.490 32.194 31.700 0.007 0.000 0.788 115 A N -0.101 122.757 122.820 0.063 0.000 1.897 115 A HA -0.131 4.189 4.320 0.000 0.000 0.215 115 A C 2.058 179.692 177.584 0.083 0.000 1.181 115 A CA 1.476 53.551 52.037 0.062 0.000 0.620 115 A CB -1.028 18.000 19.000 0.046 0.000 0.821 115 A HN 0.103 nan 8.150 nan 0.000 0.443 116 E N -1.396 118.870 120.200 0.109 0.000 2.371 116 E HA 0.101 4.451 4.350 0.000 0.000 0.194 116 E C 0.231 176.930 176.600 0.165 0.000 1.012 116 E CA 0.015 56.487 56.400 0.119 0.000 0.860 116 E CB -0.122 29.652 29.700 0.123 0.000 0.811 116 E HN 0.518 nan 8.360 nan 0.000 0.502 117 F N 2.494 122.460 119.950 0.028 0.000 2.733 117 F HA 0.093 4.620 4.527 0.000 0.000 0.344 117 F C 0.411 176.241 175.800 0.050 0.000 1.179 117 F CA -0.445 57.572 58.000 0.029 0.000 1.316 117 F CB -0.674 38.319 39.000 -0.011 0.000 1.577 117 F HN -0.193 nan 8.300 nan 0.000 0.591 118 T N -0.039 114.472 114.554 -0.071 0.000 2.813 118 T HA 0.170 4.520 4.350 0.000 0.000 0.297 118 T C -1.449 173.140 174.700 -0.185 0.000 1.036 118 T CA -1.412 60.639 62.100 -0.081 0.000 1.044 118 T CB 1.039 69.883 68.868 -0.041 0.000 0.993 118 T HN 0.079 nan 8.240 nan 0.000 0.535 119 P HA -0.131 nan 4.420 nan 0.000 0.216 119 P C 1.715 178.928 177.300 -0.145 0.000 1.157 119 P CA 1.862 64.891 63.100 -0.120 0.000 0.880 119 P CB -0.365 31.291 31.700 -0.073 0.000 0.791 120 A N -0.943 121.816 122.820 -0.103 0.000 1.902 120 A HA -0.153 4.167 4.320 0.000 0.000 0.217 120 A C 2.360 179.892 177.584 -0.087 0.000 1.181 120 A CA 1.824 53.811 52.037 -0.082 0.000 0.623 120 A CB -1.620 17.349 19.000 -0.051 0.000 0.818 120 A HN 0.052 nan 8.150 nan 0.000 0.443 121 V N -0.606 119.241 119.914 -0.111 0.000 2.379 121 V HA -0.255 3.865 4.120 0.000 0.000 0.245 121 V C 2.375 178.387 176.094 -0.136 0.000 1.044 121 V CA 2.126 64.369 62.300 -0.094 0.000 1.036 121 V CB -0.998 30.785 31.823 -0.066 0.000 0.664 121 V HN 0.857 nan 8.190 nan 0.000 0.453 122 H N 0.376 119.126 119.070 -0.533 0.000 2.289 122 H HA -0.233 4.324 4.556 0.000 0.000 0.296 122 H C 2.263 177.483 175.328 -0.181 0.000 1.091 122 H CA 1.654 57.320 56.048 -0.636 0.000 1.274 122 H CB 0.069 29.291 29.762 -0.901 0.000 1.364 122 H HN 0.415 nan 8.280 nan 0.000 0.490 123 A N 0.147 122.915 122.820 -0.086 0.000 1.883 123 A HA -0.189 4.131 4.320 0.000 0.000 0.217 123 A C 2.615 180.208 177.584 0.015 0.000 1.186 123 A CA 1.953 53.945 52.037 -0.075 0.000 0.624 123 A CB -0.832 18.106 19.000 -0.103 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 S N -0.234 115.476 115.700 0.017 0.000 2.368 124 S HA -0.054 4.416 4.470 0.000 0.000 0.224 124 S C 1.835 176.505 174.600 0.117 0.000 1.029 124 S CA 1.334 59.564 58.200 0.050 0.000 0.988 124 S CB -0.438 62.775 63.200 0.022 0.000 0.838 124 S HN 0.486 nan 8.310 nan 0.000 0.462 125 L N 1.176 122.480 121.223 0.134 0.000 2.046 125 L HA -0.166 4.174 4.340 0.000 0.000 0.208 125 L C 2.420 179.437 176.870 0.245 0.000 1.077 125 L CA 1.443 56.412 54.840 0.215 0.000 0.747 125 L CB -0.554 41.656 42.059 0.251 0.000 0.896 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 D N 0.168 120.699 120.400 0.219 0.000 2.104 126 D HA -0.196 4.444 4.640 0.000 0.000 0.194 126 D C 2.167 178.535 176.300 0.112 0.000 0.994 126 D CA 1.373 55.483 54.000 0.183 0.000 0.830 126 D CB 0.139 41.055 40.800 0.194 0.000 0.959 126 D HN 0.100 nan 8.370 nan 0.000 0.452 127 K N -0.835 119.623 120.400 0.098 0.000 2.063 127 K HA -0.161 4.159 4.320 0.000 0.000 0.208 127 K C 2.142 178.780 176.600 0.065 0.000 1.048 127 K CA 1.150 57.474 56.287 0.063 0.000 0.928 127 K CB -0.397 32.139 32.500 0.059 0.000 0.713 127 K HN 0.218 nan 8.250 nan 0.000 0.442 128 F N 1.818 121.760 119.950 -0.015 0.000 2.102 128 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 128 F C 1.762 177.529 175.800 -0.055 0.000 1.105 128 F CA 1.297 59.274 58.000 -0.040 0.000 1.239 128 F CB -0.254 38.718 39.000 -0.046 0.000 0.991 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N 0.157 121.310 121.223 -0.115 0.000 2.083 129 L HA -0.182 4.158 4.340 0.000 0.000 0.209 129 L C 2.814 179.567 176.870 -0.196 0.000 1.083 129 L CA 1.111 55.832 54.840 -0.198 0.000 0.752 129 L CB -1.262 40.798 42.059 0.003 0.000 0.899 129 L HN 0.281 nan 8.230 nan 0.000 0.433 130 A N -0.595 122.154 122.820 -0.118 0.000 1.933 130 A HA -0.183 4.137 4.320 0.000 0.000 0.218 130 A C 2.522 179.997 177.584 -0.182 0.000 1.175 130 A CA 2.062 54.029 52.037 -0.116 0.000 0.628 130 A CB -0.541 18.423 19.000 -0.060 0.000 0.814 130 A HN 0.374 nan 8.150 nan 0.000 0.444 131 S N -0.382 115.189 115.700 -0.215 0.000 2.355 131 S HA -0.126 4.344 4.470 0.000 0.000 0.222 131 S C 1.924 176.333 174.600 -0.318 0.000 1.031 131 S CA 1.373 59.431 58.200 -0.237 0.000 0.993 131 S CB -0.566 62.514 63.200 -0.201 0.000 0.859 131 S HN 0.341 nan 8.310 nan 0.000 0.453 132 V N 1.919 121.555 119.914 -0.464 0.000 2.282 132 V HA -0.221 3.899 4.120 0.000 0.000 0.249 132 V C 2.485 178.351 176.094 -0.380 0.000 1.057 132 V CA 2.096 64.129 62.300 -0.445 0.000 1.032 132 V CB -1.032 30.455 31.823 -0.560 0.000 0.645 132 V HN 0.431 nan 8.190 nan 0.000 0.447 133 S N -0.581 114.906 115.700 -0.356 0.000 2.370 133 S HA -0.227 4.243 4.470 0.000 0.000 0.226 133 S C 2.074 176.352 174.600 -0.537 0.000 1.033 133 S CA 2.015 59.942 58.200 -0.455 0.000 1.011 133 S CB -0.477 62.574 63.200 -0.249 0.000 0.852 133 S HN 0.704 nan 8.310 nan 0.000 0.457 134 T N 2.088 116.428 114.554 -0.356 0.000 2.684 134 T HA -0.084 4.266 4.350 0.000 0.000 0.267 134 T C 1.945 176.469 174.700 -0.294 0.000 1.036 134 T CA 1.404 63.327 62.100 -0.296 0.000 1.148 134 T CB -0.486 68.262 68.868 -0.201 0.000 0.863 134 T HN 0.183 nan 8.240 nan 0.000 0.436 135 V N 1.540 121.292 119.914 -0.269 0.000 2.287 135 V HA -0.123 3.997 4.120 0.000 0.000 0.248 135 V C 2.472 178.416 176.094 -0.250 0.000 1.053 135 V CA 1.524 63.694 62.300 -0.215 0.000 1.027 135 V CB -0.662 31.050 31.823 -0.184 0.000 0.646 135 V HN 0.455 nan 8.190 nan 0.000 0.447 136 L N 0.564 121.559 121.223 -0.380 0.000 2.275 136 L HA -0.111 4.229 4.340 0.000 0.000 0.215 136 L C 2.318 178.934 176.870 -0.422 0.000 1.119 136 L CA 1.842 56.423 54.840 -0.433 0.000 0.790 136 L CB -0.755 40.908 42.059 -0.660 0.000 0.919 136 L HN 0.598 nan 8.230 nan 0.000 0.443 137 T N -5.322 108.883 114.554 -0.583 0.000 3.069 137 T HA 0.022 4.372 4.350 0.000 0.000 0.252 137 T C 1.781 176.351 174.700 -0.216 0.000 1.053 137 T CA 0.414 62.136 62.100 -0.628 0.000 0.964 137 T CB 0.104 68.426 68.868 -0.910 0.000 1.005 137 T HN 0.312 nan 8.240 nan 0.000 0.532 138 S N 1.934 117.551 115.700 -0.137 0.000 2.447 138 S HA 0.025 4.495 4.470 0.000 0.000 0.233 138 S C 1.582 176.190 174.600 0.013 0.000 1.006 138 S CA 0.279 58.436 58.200 -0.072 0.000 0.957 138 S CB -0.437 62.714 63.200 -0.082 0.000 0.773 138 S HN 0.568 nan 8.310 nan 0.000 0.507 139 K N -0.355 120.083 120.400 0.064 0.000 2.397 139 K HA 0.275 4.595 4.320 0.000 0.000 0.202 139 K C 0.484 177.115 176.600 0.052 0.000 1.022 139 K CA -0.204 56.119 56.287 0.061 0.000 1.141 139 K CB -0.044 32.472 32.500 0.026 0.000 0.857 139 K HN 0.427 nan 8.250 nan 0.000 0.514 140 Y N 1.919 122.153 120.300 -0.110 0.000 2.274 140 Y HA -0.203 4.348 4.550 0.000 0.000 0.290 140 Y C 1.149 177.047 175.900 -0.003 0.000 1.145 140 Y CA 0.690 58.737 58.100 -0.088 0.000 1.203 140 Y CB 0.316 38.744 38.460 -0.053 0.000 0.984 140 Y HN 0.135 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.168 56.100 0.114 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535