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 1jgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGDAKVIEF LNAALRSELT AISQYWVHFR LQEDWGLAKM AKKSREESIE DATA SEQUENCE EMGHADKIIA RILFLEGHPN LQKLDPLRIG EGPRETLECD LAGEHDALKL DATA SEQUENCE YREARDYCAE VGDIVSKNIF ESLITDEEGH VDFLETQISL YDRLGPQGFA DATA SEQUENCE LLNAAPMDAA 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 0.000 176.071 176.300 -0.382 0.000 1.140 1 M CA 0.000 55.033 55.300 -0.446 0.000 0.988 1 M CB 0.000 32.240 32.600 -0.601 0.000 1.302 2 K N 2.485 122.762 120.400 -0.206 0.000 2.416 2 K HA 0.461 4.780 4.320 -0.001 0.000 0.283 2 K C -0.012 176.517 176.600 -0.119 0.000 1.037 2 K CA 0.501 56.701 56.287 -0.144 0.000 0.995 2 K CB 0.755 33.206 32.500 -0.082 0.000 0.938 2 K HN 0.836 nan 8.250 nan 0.000 0.475 3 G N 2.276 111.019 108.800 -0.096 0.000 2.491 3 G HA2 0.131 4.090 3.960 -0.001 0.000 0.327 3 G HA3 0.131 4.090 3.960 -0.001 0.000 0.327 3 G C -0.949 173.962 174.900 0.019 0.000 1.189 3 G CA -0.635 44.444 45.100 -0.035 0.000 0.956 3 G HN 0.657 nan 8.290 nan 0.000 0.491 4 D N -0.123 120.317 120.400 0.067 0.000 2.401 4 D HA 0.363 5.002 4.640 -0.001 0.000 0.254 4 D C 1.529 177.905 176.300 0.126 0.000 1.192 4 D CA 0.507 54.575 54.000 0.112 0.000 0.885 4 D CB 1.135 42.041 40.800 0.175 0.000 1.147 4 D HN 0.388 nan 8.370 nan 0.000 0.478 5 A N 4.809 127.682 122.820 0.089 0.000 1.927 5 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 5 A C 2.002 179.621 177.584 0.059 0.000 1.185 5 A CA 1.707 53.780 52.037 0.061 0.000 0.639 5 A CB -0.482 18.539 19.000 0.035 0.000 0.820 5 A HN 0.708 nan 8.150 nan 0.000 0.451 6 K N -0.690 119.758 120.400 0.081 0.000 2.288 6 K HA 0.028 4.347 4.320 -0.001 0.000 0.201 6 K C 1.688 178.368 176.600 0.133 0.000 1.048 6 K CA 0.959 57.221 56.287 -0.042 0.000 0.956 6 K CB -0.115 32.206 32.500 -0.299 0.000 0.746 6 K HN 0.281 nan 8.250 nan 0.000 0.461 7 V N 1.418 121.546 119.914 0.356 0.000 2.358 7 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 7 V C 2.097 178.389 176.094 0.330 0.000 1.047 7 V CA 1.477 64.050 62.300 0.454 0.000 1.035 7 V CB -0.251 31.792 31.823 0.367 0.000 0.658 7 V HN 0.321 nan 8.190 nan 0.000 0.452 8 I N -0.266 120.423 120.570 0.198 0.000 2.286 8 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 8 I C 2.521 178.712 176.117 0.124 0.000 1.115 8 I CA 1.549 62.934 61.300 0.141 0.000 1.392 8 I CB -0.329 37.718 38.000 0.078 0.000 1.065 8 I HN 0.394 nan 8.210 nan 0.000 0.418 9 E N 0.528 120.762 120.200 0.057 0.000 2.051 9 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 9 E C 2.144 178.749 176.600 0.008 0.000 0.991 9 E CA 1.346 57.722 56.400 -0.040 0.000 0.799 9 E CB -0.036 29.541 29.700 -0.204 0.000 0.748 9 E HN 0.289 nan 8.360 nan 0.000 0.449 10 F N 0.767 120.758 119.950 0.069 0.000 2.134 10 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 10 F C 2.109 178.070 175.800 0.269 0.000 1.097 10 F CA 1.030 59.094 58.000 0.108 0.000 1.264 10 F CB -0.405 38.627 39.000 0.053 0.000 1.001 10 F HN 0.022 nan 8.300 nan 0.000 0.479 11 L N -0.477 121.048 121.223 0.504 0.000 2.042 11 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 11 L C 2.303 179.326 176.870 0.255 0.000 1.076 11 L CA 1.260 56.330 54.840 0.383 0.000 0.749 11 L CB -0.694 41.504 42.059 0.233 0.000 0.893 11 L HN 0.140 nan 8.230 nan 0.000 0.432 12 N N -0.126 118.688 118.700 0.190 0.000 2.309 12 N HA -0.112 4.627 4.740 -0.001 0.000 0.182 12 N C 1.769 177.365 175.510 0.144 0.000 1.018 12 N CA 1.341 54.472 53.050 0.135 0.000 0.876 12 N CB 0.042 38.584 38.487 0.091 0.000 0.972 12 N HN 0.327 nan 8.380 nan 0.000 0.434 13 A N 0.766 123.689 122.820 0.173 0.000 1.897 13 A HA 0.130 4.449 4.320 -0.001 0.000 0.215 13 A C 2.345 180.071 177.584 0.236 0.000 1.181 13 A CA 1.485 53.620 52.037 0.163 0.000 0.620 13 A CB -0.617 18.469 19.000 0.144 0.000 0.821 13 A HN 0.275 nan 8.150 nan 0.000 0.443 14 A N -0.268 122.768 122.820 0.359 0.000 1.933 14 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 14 A C 2.113 179.891 177.584 0.324 0.000 1.175 14 A CA 1.733 54.058 52.037 0.481 0.000 0.628 14 A CB -0.612 18.767 19.000 0.633 0.000 0.814 14 A HN 0.720 nan 8.150 nan 0.000 0.444 15 L N 0.177 121.535 121.223 0.226 0.000 2.017 15 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 15 L C 2.434 179.391 176.870 0.144 0.000 1.073 15 L CA 2.595 57.531 54.840 0.161 0.000 0.745 15 L CB -0.697 41.434 42.059 0.120 0.000 0.894 15 L HN 0.495 nan 8.230 nan 0.000 0.432 16 R N -1.100 119.478 120.500 0.131 0.000 2.096 16 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 16 R C 2.449 178.812 176.300 0.105 0.000 1.127 16 R CA 1.557 57.716 56.100 0.098 0.000 0.968 16 R CB -0.477 29.870 30.300 0.078 0.000 0.861 16 R HN 0.528 nan 8.270 nan 0.000 0.440 17 S N 0.145 115.928 115.700 0.138 0.000 2.368 17 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 17 S C 1.636 176.330 174.600 0.157 0.000 1.030 17 S CA 1.615 59.891 58.200 0.127 0.000 0.999 17 S CB -0.099 63.183 63.200 0.136 0.000 0.844 17 S HN 0.489 nan 8.310 nan 0.000 0.459 18 E N 0.554 120.882 120.200 0.213 0.000 2.047 18 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 18 E C 2.094 178.792 176.600 0.162 0.000 0.987 18 E CA 1.301 57.838 56.400 0.227 0.000 0.799 18 E CB -0.220 29.625 29.700 0.242 0.000 0.752 18 E HN 0.473 nan 8.360 nan 0.000 0.449 19 L N 0.515 121.811 121.223 0.120 0.000 2.127 19 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 19 L C 2.387 179.298 176.870 0.068 0.000 1.089 19 L CA 1.146 56.035 54.840 0.083 0.000 0.757 19 L CB -0.570 41.525 42.059 0.061 0.000 0.899 19 L HN 0.226 nan 8.230 nan 0.000 0.434 20 T N -0.197 114.395 114.554 0.064 0.000 2.737 20 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 20 T C 2.073 176.777 174.700 0.007 0.000 1.038 20 T CA 1.237 63.353 62.100 0.027 0.000 1.144 20 T CB -0.218 68.661 68.868 0.018 0.000 0.866 20 T HN 0.436 nan 8.240 nan 0.000 0.434 21 A N 1.292 124.137 122.820 0.042 0.000 1.908 21 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 21 A C 2.289 179.949 177.584 0.126 0.000 1.181 21 A CA 1.291 53.333 52.037 0.008 0.000 0.627 21 A CB -0.903 18.212 19.000 0.192 0.000 0.818 21 A HN 0.517 nan 8.150 nan 0.000 0.445 22 I N -0.228 120.460 120.570 0.197 0.000 2.118 22 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 22 I C 2.700 178.948 176.117 0.220 0.000 1.070 22 I CA 1.795 63.235 61.300 0.233 0.000 1.327 22 I CB -0.383 37.698 38.000 0.135 0.000 1.034 22 I HN 0.248 nan 8.210 nan 0.000 0.405 23 S N -0.370 115.399 115.700 0.115 0.000 2.383 23 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 23 S C 1.917 176.552 174.600 0.058 0.000 1.026 23 S CA 1.144 59.407 58.200 0.104 0.000 0.981 23 S CB -0.256 62.968 63.200 0.040 0.000 0.818 23 S HN 0.455 nan 8.310 nan 0.000 0.472 24 Q N -0.376 119.379 119.800 -0.075 0.000 2.079 24 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 24 Q C 1.577 177.374 176.000 -0.338 0.000 0.974 24 Q CA 1.418 57.041 55.803 -0.301 0.000 0.840 24 Q CB -0.178 28.319 28.738 -0.402 0.000 0.898 24 Q HN 0.567 nan 8.270 nan 0.000 0.430 25 Y N -1.070 119.218 120.300 -0.018 0.000 2.242 25 Y HA -0.237 4.312 4.550 -0.001 0.000 0.291 25 Y C 1.973 177.954 175.900 0.135 0.000 1.137 25 Y CA 0.991 59.132 58.100 0.068 0.000 1.181 25 Y CB -0.583 37.929 38.460 0.088 0.000 0.989 25 Y HN 0.364 nan 8.280 nan 0.000 0.527 26 W N -0.032 121.388 121.300 0.200 0.000 2.388 26 W HA -0.159 4.500 4.660 -0.002 0.000 0.294 26 W C 1.881 178.516 176.519 0.193 0.000 1.212 26 W CA 1.754 59.235 57.345 0.227 0.000 1.271 26 W CB -0.282 29.268 29.460 0.151 0.000 1.126 26 W HN -0.128 nan 8.180 nan 0.000 0.535 27 V N -0.175 119.869 119.914 0.216 0.000 2.358 27 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 27 V C 2.023 178.135 176.094 0.030 0.000 1.047 27 V CA 2.109 64.455 62.300 0.078 0.000 1.035 27 V CB -1.202 30.629 31.823 0.013 0.000 0.658 27 V HN 0.202 nan 8.190 nan 0.000 0.452 28 H N -1.329 117.745 119.070 0.007 0.000 2.387 28 H HA -0.195 4.360 4.556 -0.002 0.000 0.299 28 H C 2.175 177.452 175.328 -0.084 0.000 1.090 28 H CA 1.719 57.751 56.048 -0.028 0.000 1.332 28 H CB -0.080 29.736 29.762 0.090 0.000 1.386 28 H HN 0.506 nan 8.280 nan 0.000 0.516 29 F N 1.966 121.870 119.950 -0.077 0.000 2.075 29 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 29 F C 2.307 177.934 175.800 -0.289 0.000 1.113 29 F CA 1.229 59.080 58.000 -0.248 0.000 1.218 29 F CB -0.257 38.426 39.000 -0.528 0.000 0.984 29 F HN -0.141 nan 8.300 nan 0.000 0.472 30 R N 0.478 120.446 120.500 -0.886 0.000 2.083 30 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 30 R C 2.246 178.168 176.300 -0.630 0.000 1.137 30 R CA 1.228 56.806 56.100 -0.870 0.000 0.951 30 R CB -1.406 28.618 30.300 -0.459 0.000 0.851 30 R HN 0.341 nan 8.270 nan 0.000 0.434 31 L N 1.541 122.427 121.223 -0.561 0.000 1.989 31 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 31 L C 2.335 178.479 176.870 -1.210 0.000 1.071 31 L CA 1.767 56.077 54.840 -0.883 0.000 0.749 31 L CB -1.007 40.552 42.059 -0.834 0.000 0.890 31 L HN 0.215 nan 8.230 nan 0.000 0.431 32 Q N -1.271 118.084 119.800 -0.741 0.000 2.170 32 Q HA -0.255 4.084 4.340 -0.001 0.000 0.203 32 Q C 2.073 177.965 176.000 -0.180 0.000 0.976 32 Q CA 1.512 57.152 55.803 -0.272 0.000 0.858 32 Q CB -0.058 28.689 28.738 0.016 0.000 0.907 32 Q HN 0.405 nan 8.270 nan 0.000 0.433 33 E N 1.139 121.138 120.200 -0.335 0.000 2.072 33 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 33 E C 1.338 177.822 176.600 -0.192 0.000 0.985 33 E CA 1.440 57.684 56.400 -0.259 0.000 0.801 33 E CB -0.135 29.288 29.700 -0.461 0.000 0.750 33 E HN 0.262 nan 8.360 nan 0.000 0.452 34 D N -1.239 118.984 120.400 -0.295 0.000 2.264 34 D HA -0.144 4.495 4.640 -0.001 0.000 0.208 34 D C 0.929 177.222 176.300 -0.011 0.000 0.966 34 D CA 0.809 54.697 54.000 -0.186 0.000 0.864 34 D CB -0.073 40.573 40.800 -0.256 0.000 0.933 34 D HN 0.294 nan 8.370 nan 0.000 0.499 35 W N 0.144 121.423 121.300 -0.034 0.000 2.905 35 W HA 0.347 5.007 4.660 -0.001 0.000 0.251 35 W C 1.707 178.221 176.519 -0.007 0.000 1.305 35 W CA 0.989 58.327 57.345 -0.011 0.000 1.465 35 W CB -0.538 28.924 29.460 0.004 0.000 1.122 35 W HN 0.198 nan 8.180 nan 0.000 0.659 36 G N 0.344 109.245 108.800 0.169 0.000 2.141 36 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 36 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 36 G C 0.162 175.123 174.900 0.100 0.000 0.982 36 G CA -0.134 45.027 45.100 0.101 0.000 0.662 36 G HN 0.194 nan 8.290 nan 0.000 0.527 37 L N 0.764 122.073 121.223 0.143 0.000 2.719 37 L HA 0.525 4.864 4.340 -0.001 0.000 0.236 37 L C 2.132 179.056 176.870 0.091 0.000 1.285 37 L CA 0.024 54.941 54.840 0.128 0.000 1.222 37 L CB 0.137 42.328 42.059 0.220 0.000 1.493 37 L HN 0.250 nan 8.230 nan 0.000 0.415 38 A N 1.319 124.174 122.820 0.057 0.000 1.917 38 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 38 A C 2.309 179.928 177.584 0.058 0.000 1.182 38 A CA 1.704 53.772 52.037 0.052 0.000 0.633 38 A CB -0.155 18.867 19.000 0.036 0.000 0.819 38 A HN 0.582 nan 8.150 nan 0.000 0.448 39 K N -1.232 119.191 120.400 0.038 0.000 2.148 39 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 39 K C 2.118 178.754 176.600 0.061 0.000 1.050 39 K CA 1.459 57.764 56.287 0.029 0.000 0.942 39 K CB -0.251 32.246 32.500 -0.005 0.000 0.724 39 K HN 0.655 nan 8.250 nan 0.000 0.446 40 M N 0.687 120.340 119.600 0.089 0.000 2.200 40 M HA -0.071 4.408 4.480 -0.001 0.000 0.265 40 M C 2.159 178.553 176.300 0.157 0.000 1.066 40 M CA 1.319 56.713 55.300 0.157 0.000 1.127 40 M CB -0.029 32.702 32.600 0.219 0.000 1.379 40 M HN 0.150 nan 8.290 nan 0.000 0.420 41 A N 0.965 123.872 122.820 0.145 0.000 1.902 41 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 41 A C 2.043 179.741 177.584 0.190 0.000 1.181 41 A CA 1.993 54.155 52.037 0.208 0.000 0.623 41 A CB -0.616 18.492 19.000 0.180 0.000 0.818 41 A HN 0.595 nan 8.150 nan 0.000 0.443 42 K N -0.585 119.861 120.400 0.077 0.000 2.147 42 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 42 K C 2.115 178.648 176.600 -0.113 0.000 1.049 42 K CA 1.511 57.763 56.287 -0.058 0.000 0.936 42 K CB -0.080 32.397 32.500 -0.038 0.000 0.722 42 K HN 0.306 nan 8.250 nan 0.000 0.446 43 K N 1.094 121.469 120.400 -0.041 0.000 2.057 43 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 43 K C 1.988 178.507 176.600 -0.135 0.000 1.050 43 K CA 1.536 57.771 56.287 -0.087 0.000 0.935 43 K CB -0.283 32.231 32.500 0.023 0.000 0.715 43 K HN -0.090 nan 8.250 nan 0.000 0.439 44 S N 0.293 115.975 115.700 -0.030 0.000 2.382 44 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 44 S C 1.949 176.444 174.600 -0.174 0.000 1.027 44 S CA 1.175 59.372 58.200 -0.005 0.000 0.991 44 S CB -0.244 63.074 63.200 0.196 0.000 0.823 44 S HN 0.315 nan 8.310 nan 0.000 0.469 45 R N 0.850 121.128 120.500 -0.369 0.000 2.081 45 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 45 R C 2.269 178.366 176.300 -0.339 0.000 1.131 45 R CA 1.425 57.122 56.100 -0.672 0.000 0.960 45 R CB -0.155 29.439 30.300 -1.176 0.000 0.856 45 R HN 0.485 nan 8.270 nan 0.000 0.436 46 E N 0.074 120.099 120.200 -0.293 0.000 2.051 46 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 46 E C 1.901 178.343 176.600 -0.263 0.000 0.991 46 E CA 1.524 57.785 56.400 -0.231 0.000 0.799 46 E CB 0.017 29.584 29.700 -0.221 0.000 0.748 46 E HN 0.422 nan 8.360 nan 0.000 0.449 47 E N 0.321 120.276 120.200 -0.408 0.000 2.110 47 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 47 E C 2.146 178.446 176.600 -0.499 0.000 0.988 47 E CA 1.033 57.042 56.400 -0.651 0.000 0.804 47 E CB -0.108 28.861 29.700 -1.218 0.000 0.745 47 E HN 0.034 nan 8.360 nan 0.000 0.458 48 S N 0.608 116.153 115.700 -0.259 0.000 2.368 48 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 48 S C 1.952 176.605 174.600 0.088 0.000 1.030 48 S CA 0.807 59.076 58.200 0.114 0.000 0.999 48 S CB -0.143 63.295 63.200 0.397 0.000 0.844 48 S HN 0.191 nan 8.310 nan 0.000 0.459 49 I N 0.975 121.567 120.570 0.037 0.000 2.493 49 I HA -0.089 4.080 4.170 -0.001 0.000 0.254 49 I C 2.542 178.612 176.117 -0.078 0.000 1.160 49 I CA 1.003 62.307 61.300 0.007 0.000 1.445 49 I CB -0.316 37.688 38.000 0.006 0.000 1.086 49 I HN 0.410 nan 8.210 nan 0.000 0.433 50 E N 0.642 120.760 120.200 -0.137 0.000 2.047 50 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 50 E C 2.045 178.423 176.600 -0.370 0.000 0.987 50 E CA 0.860 57.120 56.400 -0.233 0.000 0.799 50 E CB 0.109 29.700 29.700 -0.182 0.000 0.752 50 E HN 0.350 nan 8.360 nan 0.000 0.449 51 E N 0.367 120.463 120.200 -0.174 0.000 2.153 51 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 51 E C 2.001 178.603 176.600 0.003 0.000 0.988 51 E CA 0.948 57.330 56.400 -0.030 0.000 0.811 51 E CB -0.188 29.634 29.700 0.204 0.000 0.746 51 E HN 0.368 nan 8.360 nan 0.000 0.466 52 M N -0.099 119.495 119.600 -0.010 0.000 2.108 52 M HA -0.108 4.371 4.480 -0.001 0.000 0.261 52 M C 2.316 178.608 176.300 -0.014 0.000 1.066 52 M CA 1.768 57.068 55.300 -0.001 0.000 1.107 52 M CB -0.532 32.057 32.600 -0.019 0.000 1.356 52 M HN 0.149 nan 8.290 nan 0.000 0.406 53 G N -0.888 107.871 108.800 -0.068 0.000 2.418 53 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 53 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 53 G C 1.086 176.007 174.900 0.035 0.000 1.158 53 G CA 0.979 46.049 45.100 -0.049 0.000 0.771 53 G HN 0.537 nan 8.290 nan 0.000 0.545 54 H N 0.503 119.578 119.070 0.010 0.000 2.321 54 H HA 0.013 4.569 4.556 -0.001 0.000 0.300 54 H C 3.028 178.352 175.328 -0.006 0.000 1.087 54 H CA 0.652 56.695 56.048 -0.008 0.000 1.319 54 H CB 0.075 29.852 29.762 0.025 0.000 1.379 54 H HN 0.428 nan 8.280 nan 0.000 0.501 55 A N 1.048 123.962 122.820 0.157 0.000 1.883 55 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 55 A C 2.033 179.650 177.584 0.055 0.000 1.186 55 A CA 2.162 54.258 52.037 0.098 0.000 0.624 55 A CB -0.622 18.430 19.000 0.086 0.000 0.822 55 A HN 0.482 nan 8.150 nan 0.000 0.444 56 D N -0.628 119.795 120.400 0.039 0.000 2.104 56 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 56 D C 1.963 178.269 176.300 0.010 0.000 0.994 56 D CA 1.833 55.844 54.000 0.018 0.000 0.830 56 D CB -0.198 40.605 40.800 0.005 0.000 0.959 56 D HN 0.492 nan 8.370 nan 0.000 0.452 57 K N -0.061 120.345 120.400 0.010 0.000 2.063 57 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 57 K C 2.296 178.874 176.600 -0.036 0.000 1.048 57 K CA 1.309 57.586 56.287 -0.018 0.000 0.928 57 K CB -0.241 32.249 32.500 -0.016 0.000 0.713 57 K HN 0.268 nan 8.250 nan 0.000 0.442 58 I N 0.817 121.369 120.570 -0.030 0.000 2.315 58 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 58 I C 2.187 178.306 176.117 0.004 0.000 1.117 58 I CA 0.912 62.188 61.300 -0.041 0.000 1.404 58 I CB -0.120 37.864 38.000 -0.028 0.000 1.071 58 I HN 0.193 nan 8.210 nan 0.000 0.419 59 I N 0.778 121.360 120.570 0.020 0.000 2.286 59 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 59 I C 2.782 178.917 176.117 0.029 0.000 1.115 59 I CA 1.255 62.574 61.300 0.031 0.000 1.392 59 I CB -0.424 37.594 38.000 0.031 0.000 1.065 59 I HN 0.170 nan 8.210 nan 0.000 0.418 60 A N 0.757 123.588 122.820 0.018 0.000 1.902 60 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 60 A C 2.331 179.947 177.584 0.054 0.000 1.181 60 A CA 1.758 53.809 52.037 0.023 0.000 0.623 60 A CB -0.479 18.518 19.000 -0.006 0.000 0.818 60 A HN 0.276 nan 8.150 nan 0.000 0.443 61 R N 0.242 120.764 120.500 0.037 0.000 2.092 61 R HA 0.033 4.372 4.340 -0.001 0.000 0.231 61 R C 1.717 178.089 176.300 0.121 0.000 1.119 61 R CA 1.570 57.720 56.100 0.083 0.000 0.970 61 R CB -0.737 29.570 30.300 0.011 0.000 0.864 61 R HN 0.563 nan 8.270 nan 0.000 0.440 62 I N 0.010 120.621 120.570 0.069 0.000 2.179 62 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 62 I C 1.988 178.118 176.117 0.023 0.000 1.088 62 I CA 1.209 62.540 61.300 0.051 0.000 1.357 62 I CB -0.223 37.804 38.000 0.045 0.000 1.051 62 I HN 0.170 nan 8.210 nan 0.000 0.409 63 L N -0.395 120.849 121.223 0.036 0.000 2.046 63 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 63 L C 2.585 179.481 176.870 0.044 0.000 1.077 63 L CA 1.279 56.125 54.840 0.010 0.000 0.747 63 L CB -0.622 41.457 42.059 0.033 0.000 0.896 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 F N 0.852 120.780 119.950 -0.037 0.000 2.134 64 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 64 F C 1.924 177.707 175.800 -0.029 0.000 1.097 64 F CA 1.397 59.379 58.000 -0.030 0.000 1.264 64 F CB -0.220 38.766 39.000 -0.024 0.000 1.001 64 F HN -0.100 nan 8.300 nan 0.000 0.479 65 L N 0.495 121.615 121.223 -0.171 0.000 2.675 65 L HA 0.001 4.340 4.340 -0.001 0.000 0.239 65 L C 0.471 177.222 176.870 -0.198 0.000 1.151 65 L CA 0.639 55.332 54.840 -0.245 0.000 0.905 65 L CB -0.996 41.029 42.059 -0.057 0.000 1.057 65 L HN 0.232 nan 8.230 nan 0.000 0.435 66 E N -0.639 119.444 120.200 -0.196 0.000 2.791 66 E HA -0.182 4.167 4.350 -0.001 0.000 0.271 66 E C 0.759 177.211 176.600 -0.247 0.000 1.044 66 E CA 0.286 56.568 56.400 -0.197 0.000 0.814 66 E CB -1.395 28.203 29.700 -0.171 0.000 1.400 66 E HN 0.663 nan 8.360 nan 0.000 0.423 67 G N -0.663 108.007 108.800 -0.217 0.000 2.557 67 G HA2 0.470 4.429 3.960 -0.001 0.000 0.302 67 G HA3 0.470 4.429 3.960 -0.001 0.000 0.302 67 G C -0.618 174.041 174.900 -0.402 0.000 1.311 67 G CA -0.556 44.412 45.100 -0.221 0.000 1.030 67 G HN 0.208 nan 8.290 nan 0.000 0.509 68 H N 0.838 119.920 119.070 0.021 0.000 2.646 68 H HA 0.303 4.858 4.556 -0.001 0.000 0.328 68 H C -2.113 173.231 175.328 0.027 0.000 0.998 68 H CA -1.154 54.906 56.048 0.020 0.000 1.225 68 H CB 1.918 31.687 29.762 0.013 0.000 1.457 68 H HN 0.307 nan 8.280 nan 0.000 0.505 69 P HA -0.015 nan 4.420 nan 0.000 0.271 69 P C -0.078 177.273 177.300 0.086 0.000 1.220 69 P CA -0.200 62.951 63.100 0.085 0.000 0.768 69 P CB 0.984 32.723 31.700 0.064 0.000 0.848 70 N N 3.655 122.398 118.700 0.073 0.000 2.564 70 N HA 0.189 4.928 4.740 -0.001 0.000 0.248 70 N C 0.061 175.600 175.510 0.048 0.000 0.986 70 N CA -0.534 52.550 53.050 0.057 0.000 0.921 70 N CB 0.120 38.638 38.487 0.052 0.000 1.136 70 N HN 0.255 nan 8.380 nan 0.000 0.509 71 L N 1.949 123.196 121.223 0.039 0.000 2.928 71 L HA 0.306 4.645 4.340 -0.001 0.000 0.246 71 L C 1.362 178.247 176.870 0.024 0.000 1.239 71 L CA -0.172 54.688 54.840 0.034 0.000 1.035 71 L CB 0.237 42.313 42.059 0.029 0.000 1.360 71 L HN 0.422 nan 8.230 nan 0.000 0.529 72 Q N 1.666 121.479 119.800 0.021 0.000 2.230 72 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 72 Q C 0.117 176.124 176.000 0.012 0.000 0.963 72 Q CA 1.388 57.199 55.803 0.013 0.000 0.866 72 Q CB 0.420 29.164 28.738 0.010 0.000 0.931 72 Q HN 0.433 nan 8.270 nan 0.000 0.452 73 K N -0.636 119.774 120.400 0.017 0.000 2.480 73 K HA 0.520 4.839 4.320 -0.001 0.000 0.258 73 K C -1.214 175.399 176.600 0.021 0.000 0.990 73 K CA -0.784 55.512 56.287 0.016 0.000 0.857 73 K CB 1.953 34.460 32.500 0.013 0.000 1.384 73 K HN -0.043 nan 8.250 nan 0.000 0.446 74 L N 0.791 122.025 121.223 0.017 0.000 2.323 74 L HA 0.437 4.776 4.340 -0.001 0.000 0.265 74 L C -0.275 176.604 176.870 0.016 0.000 1.012 74 L CA -1.222 53.630 54.840 0.021 0.000 0.820 74 L CB 1.631 43.699 42.059 0.015 0.000 1.334 74 L HN 0.547 nan 8.230 nan 0.000 0.427 75 D N 0.740 121.151 120.400 0.018 0.000 2.398 75 D HA 0.232 4.871 4.640 -0.001 0.000 0.247 75 D C -2.243 174.058 176.300 0.003 0.000 1.227 75 D CA -0.993 53.014 54.000 0.011 0.000 0.980 75 D CB 0.383 41.191 40.800 0.014 0.000 1.106 75 D HN 0.224 nan 8.370 nan 0.000 0.493 76 P HA 0.062 nan 4.420 nan 0.000 0.264 76 P C -0.292 177.001 177.300 -0.012 0.000 1.193 76 P CA 0.211 63.309 63.100 -0.003 0.000 0.763 76 P CB 0.453 32.153 31.700 -0.000 0.000 0.810 77 L N 4.443 125.657 121.223 -0.016 0.000 2.436 77 L HA 0.318 4.657 4.340 -0.001 0.000 0.265 77 L C 1.068 177.923 176.870 -0.025 0.000 1.168 77 L CA -0.066 54.753 54.840 -0.035 0.000 0.815 77 L CB 0.494 42.531 42.059 -0.036 0.000 1.109 77 L HN 0.269 nan 8.230 nan 0.000 0.462 78 R N 3.216 123.691 120.500 -0.041 0.000 2.415 78 R HA 0.414 4.753 4.340 -0.001 0.000 0.292 78 R C -1.235 175.095 176.300 0.050 0.000 1.295 78 R CA -0.525 55.579 56.100 0.006 0.000 1.137 78 R CB 0.840 31.148 30.300 0.013 0.000 1.135 78 R HN 0.351 nan 8.270 nan 0.000 0.560 79 I N 2.481 123.102 120.570 0.086 0.000 2.297 79 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 79 I C 1.206 177.480 176.117 0.261 0.000 1.033 79 I CA -0.507 60.916 61.300 0.206 0.000 1.253 79 I CB 0.642 38.709 38.000 0.111 0.000 1.396 79 I HN 0.544 nan 8.210 nan 0.000 0.476 80 G N 4.944 113.966 108.800 0.370 0.000 2.544 80 G HA2 0.191 4.150 3.960 -0.001 0.000 0.242 80 G HA3 0.191 4.150 3.960 -0.001 0.000 0.242 80 G C 0.412 175.447 174.900 0.226 0.000 1.247 80 G CA -0.310 44.889 45.100 0.165 0.000 0.840 80 G HN 0.728 nan 8.290 nan 0.000 0.578 81 E N 0.163 120.460 120.200 0.161 0.000 2.476 81 E HA 0.264 4.613 4.350 -0.001 0.000 0.196 81 E C 0.925 177.579 176.600 0.090 0.000 1.029 81 E CA 0.050 56.575 56.400 0.207 0.000 0.896 81 E CB 0.768 30.532 29.700 0.107 0.000 1.012 81 E HN 0.559 nan 8.360 nan 0.000 0.475 82 G N 0.539 109.321 108.800 -0.029 0.000 2.660 82 G HA2 0.220 4.179 3.960 -0.001 0.000 0.290 82 G HA3 0.220 4.179 3.960 -0.001 0.000 0.290 82 G C -2.640 172.089 174.900 -0.285 0.000 1.432 82 G CA -1.069 43.747 45.100 -0.474 0.000 0.807 82 G HN -0.307 nan 8.290 nan 0.000 0.485 83 P HA -0.171 nan 4.420 nan 0.000 0.213 83 P C 1.869 179.106 177.300 -0.106 0.000 1.176 83 P CA 1.414 64.532 63.100 0.029 0.000 0.919 83 P CB 0.185 32.002 31.700 0.194 0.000 0.791 84 R N -0.256 120.033 120.500 -0.352 0.000 2.096 84 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 84 R C 2.061 178.131 176.300 -0.383 0.000 1.127 84 R CA 1.569 57.230 56.100 -0.731 0.000 0.968 84 R CB -0.386 29.259 30.300 -1.091 0.000 0.861 84 R HN 0.081 nan 8.270 nan 0.000 0.440 85 E N -0.511 119.548 120.200 -0.235 0.000 2.110 85 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 85 E C 1.956 178.490 176.600 -0.110 0.000 0.988 85 E CA 2.023 58.342 56.400 -0.136 0.000 0.804 85 E CB -0.325 29.335 29.700 -0.067 0.000 0.745 85 E HN 0.553 nan 8.360 nan 0.000 0.458 86 T N -0.923 113.538 114.554 -0.155 0.000 2.788 86 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 86 T C 1.950 176.563 174.700 -0.146 0.000 1.044 86 T CA 0.890 62.777 62.100 -0.354 0.000 1.139 86 T CB -0.398 68.081 68.868 -0.649 0.000 0.867 86 T HN 0.068 nan 8.240 nan 0.000 0.454 87 L N 0.448 121.603 121.223 -0.114 0.000 2.056 87 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 87 L C 3.244 180.083 176.870 -0.052 0.000 1.078 87 L CA 1.342 56.145 54.840 -0.061 0.000 0.749 87 L CB -0.535 41.430 42.059 -0.157 0.000 0.901 87 L HN 0.217 nan 8.230 nan 0.000 0.433 88 E N -0.234 119.910 120.200 -0.093 0.000 2.051 88 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 88 E C 2.350 178.946 176.600 -0.007 0.000 0.991 88 E CA 1.505 57.869 56.400 -0.060 0.000 0.799 88 E CB -0.513 29.138 29.700 -0.081 0.000 0.748 88 E HN 0.525 nan 8.360 nan 0.000 0.449 89 C N 1.496 120.810 119.300 0.023 0.000 2.429 89 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 89 C C 2.252 177.276 174.990 0.057 0.000 1.262 89 C CA 0.546 59.605 59.018 0.068 0.000 1.733 89 C CB -0.774 27.061 27.740 0.157 0.000 2.010 89 C HN 0.403 nan 8.230 nan 0.000 0.483 90 D N 0.560 121.014 120.400 0.091 0.000 2.117 90 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 90 D C 1.931 178.249 176.300 0.031 0.000 0.982 90 D CA 0.896 54.924 54.000 0.046 0.000 0.828 90 D CB -0.534 40.382 40.800 0.194 0.000 0.967 90 D HN 0.346 nan 8.370 nan 0.000 0.464 91 L N 1.095 122.325 121.223 0.011 0.000 2.083 91 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 91 L C 2.136 178.923 176.870 -0.138 0.000 1.083 91 L CA 1.612 56.401 54.840 -0.086 0.000 0.752 91 L CB -0.705 41.303 42.059 -0.085 0.000 0.899 91 L HN -0.051 nan 8.230 nan 0.000 0.433 92 A N -0.528 122.278 122.820 -0.024 0.000 1.902 92 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 92 A C 2.333 179.932 177.584 0.024 0.000 1.181 92 A CA 1.526 53.586 52.037 0.037 0.000 0.623 92 A CB -1.555 17.469 19.000 0.040 0.000 0.818 92 A HN 0.522 nan 8.150 nan 0.000 0.443 93 G N -0.637 108.158 108.800 -0.009 0.000 2.422 93 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 93 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 93 G C 1.377 176.280 174.900 0.005 0.000 1.140 93 G CA 0.879 45.971 45.100 -0.015 0.000 0.775 93 G HN 0.516 nan 8.290 nan 0.000 0.545 94 E N 0.560 120.760 120.200 0.000 0.000 2.072 94 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 94 E C 2.041 178.657 176.600 0.026 0.000 0.985 94 E CA 0.861 57.279 56.400 0.029 0.000 0.801 94 E CB -0.445 29.264 29.700 0.014 0.000 0.750 94 E HN 0.670 nan 8.360 nan 0.000 0.452 95 H N 0.606 119.696 119.070 0.034 0.000 2.353 95 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 95 H C 1.728 177.039 175.328 -0.029 0.000 1.090 95 H CA 1.065 57.119 56.048 0.010 0.000 1.327 95 H CB 0.249 30.019 29.762 0.014 0.000 1.383 95 H HN 0.073 nan 8.280 nan 0.000 0.508 96 D N 0.344 120.795 120.400 0.086 0.000 2.117 96 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 96 D C 2.311 178.554 176.300 -0.095 0.000 0.987 96 D CA 1.131 55.133 54.000 0.003 0.000 0.829 96 D CB -0.451 40.348 40.800 -0.002 0.000 0.961 96 D HN 0.402 nan 8.370 nan 0.000 0.460 97 A N 0.751 123.477 122.820 -0.156 0.000 1.877 97 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 97 A C 2.406 179.604 177.584 -0.643 0.000 1.186 97 A CA 0.959 52.713 52.037 -0.472 0.000 0.620 97 A CB -0.877 17.910 19.000 -0.355 0.000 0.822 97 A HN 0.204 nan 8.150 nan 0.000 0.443 98 L N -0.623 120.468 121.223 -0.219 0.000 2.042 98 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 98 L C 2.660 179.506 176.870 -0.040 0.000 1.076 98 L CA 2.012 56.829 54.840 -0.040 0.000 0.749 98 L CB -0.388 41.728 42.059 0.095 0.000 0.893 98 L HN 0.508 nan 8.230 nan 0.000 0.432 99 K N 0.290 120.659 120.400 -0.050 0.000 2.009 99 K HA -0.262 4.057 4.320 -0.001 0.000 0.210 99 K C 2.164 178.736 176.600 -0.047 0.000 1.049 99 K CA 1.767 58.036 56.287 -0.031 0.000 0.929 99 K CB -0.209 32.279 32.500 -0.021 0.000 0.714 99 K HN 0.096 nan 8.250 nan 0.000 0.440 100 L N 0.595 121.758 121.223 -0.100 0.000 2.046 100 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 100 L C 1.981 178.840 176.870 -0.018 0.000 1.077 100 L CA 1.699 56.509 54.840 -0.050 0.000 0.747 100 L CB -0.672 41.346 42.059 -0.068 0.000 0.896 100 L HN 0.230 nan 8.230 nan 0.000 0.432 101 Y N 0.173 120.451 120.300 -0.036 0.000 2.242 101 Y HA -0.080 4.470 4.550 -0.001 0.000 0.291 101 Y C 2.731 178.497 175.900 -0.222 0.000 1.137 101 Y CA 1.055 59.093 58.100 -0.102 0.000 1.181 101 Y CB -0.856 37.668 38.460 0.106 0.000 0.989 101 Y HN 0.217 nan 8.280 nan 0.000 0.527 102 R N 0.023 120.541 120.500 0.030 0.000 2.115 102 R HA -0.156 4.183 4.340 -0.001 0.000 0.230 102 R C 2.153 178.371 176.300 -0.138 0.000 1.111 102 R CA 1.374 57.454 56.100 -0.033 0.000 0.976 102 R CB -0.218 30.082 30.300 0.001 0.000 0.870 102 R HN 0.438 nan 8.270 nan 0.000 0.445 103 E N 0.603 120.698 120.200 -0.174 0.000 2.028 103 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 103 E C 2.017 178.248 176.600 -0.616 0.000 0.984 103 E CA 0.990 57.257 56.400 -0.222 0.000 0.800 103 E CB -0.015 29.647 29.700 -0.064 0.000 0.758 103 E HN 0.328 nan 8.360 nan 0.000 0.448 104 A N 1.985 124.166 122.820 -1.065 0.000 1.908 104 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 104 A C 2.199 179.135 177.584 -1.080 0.000 1.181 104 A CA 1.563 52.465 52.037 -1.891 0.000 0.627 104 A CB -0.650 17.151 19.000 -2.000 0.000 0.818 104 A HN 0.143 nan 8.150 nan 0.000 0.445 105 R N 0.100 120.145 120.500 -0.758 0.000 2.083 105 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 105 R C 1.402 177.594 176.300 -0.181 0.000 1.137 105 R CA 2.230 58.157 56.100 -0.287 0.000 0.951 105 R CB -0.851 29.390 30.300 -0.099 0.000 0.851 105 R HN 0.496 nan 8.270 nan 0.000 0.434 106 D N -0.450 119.842 120.400 -0.180 0.000 2.123 106 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 106 D C 1.733 177.985 176.300 -0.080 0.000 0.992 106 D CA 1.207 55.149 54.000 -0.096 0.000 0.833 106 D CB -0.512 40.253 40.800 -0.060 0.000 0.954 106 D HN 0.290 nan 8.370 nan 0.000 0.455 107 Y N 1.143 121.310 120.300 -0.221 0.000 2.181 107 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 107 Y C 2.427 178.297 175.900 -0.051 0.000 1.146 107 Y CA 0.986 59.023 58.100 -0.106 0.000 1.164 107 Y CB -0.434 37.989 38.460 -0.061 0.000 0.982 107 Y HN 0.003 nan 8.280 nan 0.000 0.515 108 C N 0.041 119.271 119.300 -0.118 0.000 2.429 108 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 108 C C 3.048 177.963 174.990 -0.125 0.000 1.262 108 C CA 1.128 60.102 59.018 -0.074 0.000 1.733 108 C CB -1.757 26.036 27.740 0.087 0.000 2.010 108 C HN 0.733 nan 8.230 nan 0.000 0.483 109 A N 0.419 123.177 122.820 -0.105 0.000 1.877 109 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 109 A C 2.130 179.640 177.584 -0.122 0.000 1.186 109 A CA 1.985 53.972 52.037 -0.084 0.000 0.620 109 A CB -0.776 18.189 19.000 -0.058 0.000 0.822 109 A HN 0.723 nan 8.150 nan 0.000 0.443 110 E N -0.327 119.769 120.200 -0.173 0.000 2.058 110 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 110 E C 1.565 178.031 176.600 -0.224 0.000 0.997 110 E CA 1.662 57.954 56.400 -0.180 0.000 0.801 110 E CB -0.151 29.441 29.700 -0.181 0.000 0.746 110 E HN 0.276 nan 8.360 nan 0.000 0.450 111 V N -0.000 119.692 119.914 -0.370 0.000 3.380 111 V HA 0.041 4.160 4.120 -0.001 0.000 0.268 111 V C 1.485 177.495 176.094 -0.141 0.000 1.168 111 V CA 1.073 63.199 62.300 -0.290 0.000 1.156 111 V CB -0.048 31.515 31.823 -0.434 0.000 0.785 111 V HN 0.658 nan 8.190 nan 0.000 0.487 112 G N 0.904 109.635 108.800 -0.115 0.000 2.143 112 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 112 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 112 G C 0.151 175.035 174.900 -0.028 0.000 0.981 112 G CA 0.291 45.357 45.100 -0.057 0.000 0.665 112 G HN 0.526 nan 8.290 nan 0.000 0.528 113 D N 1.272 121.658 120.400 -0.023 0.000 2.470 113 D HA 0.298 4.937 4.640 -0.001 0.000 0.226 113 D C 1.971 178.289 176.300 0.029 0.000 1.196 113 D CA -0.726 53.288 54.000 0.022 0.000 0.979 113 D CB -0.240 40.594 40.800 0.056 0.000 1.059 113 D HN 0.114 nan 8.370 nan 0.000 0.515 114 I N 2.825 123.407 120.570 0.019 0.000 2.118 114 I HA -0.275 3.894 4.170 -0.001 0.000 0.241 114 I C 2.401 178.528 176.117 0.017 0.000 1.070 114 I CA 0.765 62.073 61.300 0.014 0.000 1.327 114 I CB -1.078 36.926 38.000 0.008 0.000 1.034 114 I HN 0.253 nan 8.210 nan 0.000 0.405 115 V N 0.701 120.629 119.914 0.022 0.000 2.287 115 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 115 V C 2.635 178.727 176.094 -0.004 0.000 1.053 115 V CA 2.119 64.422 62.300 0.004 0.000 1.027 115 V CB -0.902 30.929 31.823 0.013 0.000 0.646 115 V HN 0.368 nan 8.190 nan 0.000 0.447 116 S N -0.785 114.936 115.700 0.034 0.000 2.399 116 S HA -0.236 4.233 4.470 -0.001 0.000 0.231 116 S C 2.008 176.657 174.600 0.081 0.000 1.022 116 S CA 1.705 59.923 58.200 0.031 0.000 0.983 116 S CB -0.310 62.968 63.200 0.131 0.000 0.803 116 S HN 0.600 nan 8.310 nan 0.000 0.480 117 K N 1.486 121.950 120.400 0.107 0.000 2.026 117 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 117 K C 1.531 178.178 176.600 0.078 0.000 1.048 117 K CA 1.411 57.776 56.287 0.130 0.000 0.929 117 K CB -0.205 32.328 32.500 0.055 0.000 0.713 117 K HN 0.193 nan 8.250 nan 0.000 0.439 118 N N 1.138 119.844 118.700 0.010 0.000 2.289 118 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 118 N C 1.858 177.320 175.510 -0.079 0.000 1.016 118 N CA 0.982 54.017 53.050 -0.025 0.000 0.872 118 N CB -0.164 38.303 38.487 -0.034 0.000 0.973 118 N HN 0.304 nan 8.380 nan 0.000 0.433 119 I N -0.125 120.356 120.570 -0.148 0.000 2.226 119 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 119 I C 1.470 177.367 176.117 -0.366 0.000 1.100 119 I CA 1.009 62.133 61.300 -0.292 0.000 1.374 119 I CB -0.221 37.529 38.000 -0.417 0.000 1.057 119 I HN -0.050 nan 8.210 nan 0.000 0.413 120 F N 1.076 120.929 119.950 -0.162 0.000 2.293 120 F HA -0.126 4.400 4.527 -0.001 0.000 0.300 120 F C 2.490 178.193 175.800 -0.162 0.000 1.086 120 F CA 1.072 58.944 58.000 -0.212 0.000 1.375 120 F CB -0.472 38.443 39.000 -0.142 0.000 1.045 120 F HN 0.081 nan 8.300 nan 0.000 0.516 121 E N -0.901 119.327 120.200 0.047 0.000 2.152 121 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 121 E C 2.348 178.927 176.600 -0.036 0.000 0.983 121 E CA 1.186 57.596 56.400 0.017 0.000 0.818 121 E CB -0.292 29.414 29.700 0.010 0.000 0.758 121 E HN 0.273 nan 8.360 nan 0.000 0.467 122 S N 0.871 116.517 115.700 -0.090 0.000 2.368 122 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 122 S C 2.084 176.577 174.600 -0.178 0.000 1.029 122 S CA 0.558 58.687 58.200 -0.119 0.000 0.988 122 S CB -0.102 63.015 63.200 -0.139 0.000 0.838 122 S HN 0.141 nan 8.310 nan 0.000 0.462 123 L N 0.905 121.956 121.223 -0.287 0.000 2.046 123 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 123 L C 2.443 179.232 176.870 -0.135 0.000 1.077 123 L CA 1.278 55.870 54.840 -0.413 0.000 0.747 123 L CB -0.553 41.036 42.059 -0.782 0.000 0.896 123 L HN 0.358 nan 8.230 nan 0.000 0.432 124 I N -0.486 120.077 120.570 -0.011 0.000 2.208 124 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 124 I C 2.505 178.658 176.117 0.060 0.000 1.097 124 I CA 1.634 63.010 61.300 0.126 0.000 1.363 124 I CB -0.495 37.578 38.000 0.120 0.000 1.051 124 I HN 0.288 nan 8.210 nan 0.000 0.413 125 T N 0.033 114.590 114.554 0.005 0.000 2.708 125 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 125 T C 1.506 176.189 174.700 -0.030 0.000 1.037 125 T CA 1.559 63.656 62.100 -0.005 0.000 1.146 125 T CB -0.305 68.553 68.868 -0.018 0.000 0.865 125 T HN 0.320 nan 8.240 nan 0.000 0.435 126 D N 0.822 121.179 120.400 -0.070 0.000 2.117 126 D HA -0.061 4.578 4.640 -0.001 0.000 0.197 126 D C 2.256 178.418 176.300 -0.231 0.000 0.987 126 D CA 0.985 54.902 54.000 -0.139 0.000 0.829 126 D CB -0.288 40.460 40.800 -0.086 0.000 0.961 126 D HN 0.290 nan 8.370 nan 0.000 0.460 127 E N 0.862 121.027 120.200 -0.059 0.000 2.110 127 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 127 E C 1.875 178.520 176.600 0.076 0.000 0.988 127 E CA 0.678 57.109 56.400 0.052 0.000 0.804 127 E CB -0.033 29.803 29.700 0.227 0.000 0.745 127 E HN 0.355 nan 8.360 nan 0.000 0.458 128 E N -0.823 119.417 120.200 0.067 0.000 2.204 128 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 128 E C 1.987 178.638 176.600 0.086 0.000 0.989 128 E CA 0.754 57.206 56.400 0.087 0.000 0.824 128 E CB -0.125 29.620 29.700 0.076 0.000 0.756 128 E HN 0.359 nan 8.360 nan 0.000 0.477 129 G N 0.288 109.108 108.800 0.033 0.000 2.421 129 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 129 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 129 G C 1.117 176.126 174.900 0.182 0.000 1.171 129 G CA 0.865 45.999 45.100 0.057 0.000 0.775 129 G HN 0.358 nan 8.290 nan 0.000 0.543 130 H N -0.591 118.564 119.070 0.142 0.000 2.353 130 H HA -0.029 4.526 4.556 -0.002 0.000 0.300 130 H C 2.773 178.232 175.328 0.217 0.000 1.090 130 H CA 0.614 56.773 56.048 0.185 0.000 1.327 130 H CB 0.176 30.044 29.762 0.175 0.000 1.383 130 H HN 0.210 nan 8.280 nan 0.000 0.508 131 V N 1.039 121.113 119.914 0.267 0.000 2.295 131 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 131 V C 2.177 178.364 176.094 0.155 0.000 1.049 131 V CA 2.079 64.471 62.300 0.154 0.000 1.024 131 V CB -0.383 31.503 31.823 0.104 0.000 0.648 131 V HN 0.488 nan 8.190 nan 0.000 0.447 132 D N -0.331 120.173 120.400 0.172 0.000 2.104 132 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 132 D C 1.973 178.375 176.300 0.170 0.000 0.994 132 D CA 1.689 55.780 54.000 0.151 0.000 0.830 132 D CB -0.256 40.632 40.800 0.146 0.000 0.959 132 D HN 0.389 nan 8.370 nan 0.000 0.452 133 F N 0.838 120.848 119.950 0.100 0.000 2.075 133 F HA -0.100 4.426 4.527 -0.001 0.000 0.297 133 F C 2.204 178.061 175.800 0.095 0.000 1.113 133 F CA 1.335 59.394 58.000 0.099 0.000 1.218 133 F CB -0.493 38.574 39.000 0.112 0.000 0.984 133 F HN -0.017 nan 8.300 nan 0.000 0.472 134 L N 0.151 121.400 121.223 0.043 0.000 2.042 134 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 134 L C 2.421 179.225 176.870 -0.110 0.000 1.076 134 L CA 1.801 56.599 54.840 -0.070 0.000 0.749 134 L CB -0.831 41.282 42.059 0.091 0.000 0.893 134 L HN 0.235 nan 8.230 nan 0.000 0.432 135 E N -0.627 119.550 120.200 -0.037 0.000 2.110 135 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 135 E C 2.113 178.681 176.600 -0.054 0.000 0.988 135 E CA 1.666 58.050 56.400 -0.026 0.000 0.804 135 E CB -0.115 29.600 29.700 0.025 0.000 0.745 135 E HN 0.430 nan 8.360 nan 0.000 0.458 136 T N 1.056 115.563 114.554 -0.079 0.000 2.821 136 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 136 T C 1.786 176.421 174.700 -0.109 0.000 1.046 136 T CA 0.851 62.906 62.100 -0.076 0.000 1.139 136 T CB -0.023 68.807 68.868 -0.062 0.000 0.871 136 T HN 0.045 nan 8.240 nan 0.000 0.454 137 Q N 0.432 120.090 119.800 -0.235 0.000 2.119 137 Q HA 0.122 4.461 4.340 -0.001 0.000 0.201 137 Q C 2.375 178.330 176.000 -0.075 0.000 0.972 137 Q CA 0.972 56.690 55.803 -0.142 0.000 0.847 137 Q CB -0.428 28.132 28.738 -0.296 0.000 0.903 137 Q HN 0.541 nan 8.270 nan 0.000 0.433 138 I N 0.200 120.695 120.570 -0.125 0.000 2.252 138 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 138 I C 2.521 178.606 176.117 -0.052 0.000 1.102 138 I CA 1.053 62.269 61.300 -0.139 0.000 1.385 138 I CB -0.252 37.667 38.000 -0.134 0.000 1.064 138 I HN 0.120 nan 8.210 nan 0.000 0.414 139 S N 1.058 116.742 115.700 -0.026 0.000 2.368 139 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 139 S C 2.032 176.655 174.600 0.038 0.000 1.030 139 S CA 1.250 59.453 58.200 0.005 0.000 0.999 139 S CB -0.299 62.903 63.200 0.004 0.000 0.844 139 S HN 0.348 nan 8.310 nan 0.000 0.459 140 L N 0.477 121.736 121.223 0.060 0.000 2.141 140 L HA 0.096 4.436 4.340 -0.001 0.000 0.209 140 L C 1.980 178.946 176.870 0.161 0.000 1.094 140 L CA 1.726 56.637 54.840 0.118 0.000 0.763 140 L CB -1.004 41.156 42.059 0.169 0.000 0.908 140 L HN 0.497 nan 8.230 nan 0.000 0.437 141 Y N 0.424 120.674 120.300 -0.084 0.000 2.145 141 Y HA -0.237 4.312 4.550 -0.002 0.000 0.286 141 Y C 2.217 178.045 175.900 -0.119 0.000 1.145 141 Y CA 2.099 60.030 58.100 -0.282 0.000 1.148 141 Y CB -0.218 37.824 38.460 -0.697 0.000 0.981 141 Y HN 0.311 nan 8.280 nan 0.000 0.507 142 D N -0.369 120.130 120.400 0.164 0.000 2.144 142 D HA -0.156 4.483 4.640 -0.001 0.000 0.200 142 D C 2.238 178.563 176.300 0.042 0.000 0.978 142 D CA 1.265 55.328 54.000 0.106 0.000 0.833 142 D CB -0.379 40.458 40.800 0.061 0.000 0.961 142 D HN 0.382 nan 8.370 nan 0.000 0.470 143 R N 0.601 121.124 120.500 0.038 0.000 2.075 143 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 143 R C 2.301 178.607 176.300 0.010 0.000 1.126 143 R CA 0.806 56.920 56.100 0.024 0.000 0.963 143 R CB -0.203 30.115 30.300 0.030 0.000 0.858 143 R HN 0.151 nan 8.270 nan 0.000 0.435 144 L N -0.237 120.991 121.223 0.010 0.000 2.131 144 L HA 0.183 4.522 4.340 -0.001 0.000 0.206 144 L C 1.001 177.837 176.870 -0.057 0.000 1.087 144 L CA 0.622 55.455 54.840 -0.012 0.000 0.767 144 L CB -0.423 41.648 42.059 0.021 0.000 0.917 144 L HN 0.588 nan 8.230 nan 0.000 0.441 145 G N -1.154 107.580 108.800 -0.110 0.000 2.663 145 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.686 145 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.686 145 G C -2.356 172.375 174.900 -0.281 0.000 1.246 145 G CA -0.587 44.434 45.100 -0.132 0.000 0.795 145 G HN -0.087 nan 8.290 nan 0.000 0.627 146 P HA -0.196 nan 4.420 nan 0.000 0.216 146 P C 1.970 179.168 177.300 -0.171 0.000 1.167 146 P CA 2.323 65.269 63.100 -0.257 0.000 0.914 146 P CB 0.017 31.696 31.700 -0.035 0.000 0.793 147 Q N -1.309 118.433 119.800 -0.097 0.000 2.084 147 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 147 Q C 2.472 178.432 176.000 -0.066 0.000 0.978 147 Q CA 1.642 57.406 55.803 -0.064 0.000 0.844 147 Q CB -1.097 27.613 28.738 -0.047 0.000 0.898 147 Q HN 0.294 nan 8.270 nan 0.000 0.426 148 G N 0.481 109.236 108.800 -0.075 0.000 2.418 148 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 148 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 148 G C 1.191 176.048 174.900 -0.072 0.000 1.158 148 G CA 0.441 45.503 45.100 -0.065 0.000 0.771 148 G HN 0.306 nan 8.290 nan 0.000 0.545 149 F N 2.238 122.029 119.950 -0.265 0.000 2.146 149 F HA 0.128 4.655 4.527 -0.001 0.000 0.298 149 F C 2.794 178.503 175.800 -0.152 0.000 1.096 149 F CA 1.291 59.131 58.000 -0.266 0.000 1.275 149 F CB -0.111 38.542 39.000 -0.579 0.000 1.008 149 F HN 0.220 nan 8.300 nan 0.000 0.480 150 A N 0.217 123.043 122.820 0.010 0.000 1.902 150 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 150 A C 2.072 179.615 177.584 -0.069 0.000 1.181 150 A CA 1.674 53.717 52.037 0.010 0.000 0.623 150 A CB -1.212 17.804 19.000 0.026 0.000 0.818 150 A HN 0.475 nan 8.150 nan 0.000 0.443 151 L N -0.561 120.615 121.223 -0.080 0.000 2.017 151 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 151 L C 2.233 179.037 176.870 -0.110 0.000 1.073 151 L CA 2.213 57.008 54.840 -0.075 0.000 0.745 151 L CB -0.781 41.240 42.059 -0.063 0.000 0.894 151 L HN 0.358 nan 8.230 nan 0.000 0.432 152 L N -0.144 120.975 121.223 -0.174 0.000 2.187 152 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 152 L C 1.630 178.367 176.870 -0.223 0.000 1.100 152 L CA 1.772 56.489 54.840 -0.206 0.000 0.765 152 L CB -0.735 41.154 42.059 -0.283 0.000 0.904 152 L HN 0.444 nan 8.230 nan 0.000 0.437 153 N N -0.388 118.153 118.700 -0.265 0.000 2.204 153 N HA 0.278 5.017 4.740 -0.001 0.000 0.219 153 N C 0.045 175.516 175.510 -0.064 0.000 1.151 153 N CA 0.552 53.491 53.050 -0.185 0.000 0.867 153 N CB 0.547 38.870 38.487 -0.273 0.000 1.043 153 N HN 0.347 nan 8.380 nan 0.000 0.516 154 A N 0.459 123.248 122.820 -0.052 0.000 2.282 154 A HA 0.809 5.129 4.320 -0.001 0.000 0.319 154 A C -0.186 177.393 177.584 -0.008 0.000 1.121 154 A CA -0.497 51.535 52.037 -0.008 0.000 0.836 154 A CB 0.989 19.987 19.000 -0.004 0.000 1.146 154 A HN 0.138 nan 8.150 nan 0.000 0.494 155 A N 1.646 124.470 122.820 0.007 0.000 2.324 155 A HA 0.749 5.068 4.320 -0.001 0.000 0.330 155 A C -2.472 175.114 177.584 0.004 0.000 1.165 155 A CA -1.486 50.554 52.037 0.005 0.000 0.813 155 A CB -0.168 18.839 19.000 0.011 0.000 1.197 155 A HN 0.654 nan 8.150 nan 0.000 0.484 156 P HA 0.211 nan 4.420 nan 0.000 0.272 156 P C 0.987 178.289 177.300 0.004 0.000 1.240 156 P CA -0.355 62.745 63.100 0.000 0.000 0.791 156 P CB 0.359 32.058 31.700 -0.002 0.000 0.978 157 M N 0.731 120.333 119.600 0.004 0.000 2.358 157 M HA -0.133 4.346 4.480 -0.001 0.000 0.264 157 M C 0.819 177.122 176.300 0.005 0.000 1.064 157 M CA 1.518 56.822 55.300 0.006 0.000 1.093 157 M CB -0.472 32.131 32.600 0.005 0.000 1.401 157 M HN 0.441 nan 8.290 nan 0.000 0.440 158 D N -0.134 120.268 120.400 0.003 0.000 2.395 158 D HA 0.199 4.839 4.640 -0.001 0.000 0.226 158 D C 0.185 176.487 176.300 0.004 0.000 1.146 158 D CA -0.118 53.884 54.000 0.003 0.000 0.830 158 D CB -0.263 40.538 40.800 0.002 0.000 0.958 158 D HN 0.077 nan 8.370 nan 0.000 0.501 159 A N 0.546 123.368 122.820 0.005 0.000 2.386 159 A HA 0.580 4.899 4.320 -0.001 0.000 0.248 159 A C 1.072 178.660 177.584 0.007 0.000 1.082 159 A CA 0.047 52.087 52.037 0.005 0.000 0.789 159 A CB 0.014 19.018 19.000 0.006 0.000 1.025 159 A HN 0.884 nan 8.150 nan 0.000 0.490 160 A N 0.000 122.824 122.820 0.007 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.042 52.037 0.009 0.000 0.836 160 A CB 0.000 19.008 19.000 0.013 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486