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 1gqo_1_P DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.077 177.300 -0.372 0.000 1.155 1 P CA 0.000 62.894 63.100 -0.344 0.000 0.800 1 P CB 0.000 31.457 31.700 -0.405 0.000 0.726 2 H N 2.666 121.451 119.070 -0.475 0.000 2.800 2 H HA 0.580 5.136 4.556 -0.000 0.000 0.322 2 H C -1.197 174.023 175.328 -0.181 0.000 0.979 2 H CA -0.696 55.198 56.048 -0.256 0.000 1.277 2 H CB 0.778 30.524 29.762 -0.027 0.000 1.484 2 H HN 0.199 nan 8.280 nan 0.000 0.512 3 F N 4.350 124.448 119.950 0.247 0.000 2.458 3 F HA 0.289 4.816 4.527 0.000 0.000 0.330 3 F C -0.256 175.328 175.800 -0.360 0.000 1.082 3 F CA -1.085 56.890 58.000 -0.042 0.000 0.995 3 F CB 1.871 40.848 39.000 -0.039 0.000 1.170 3 F HN 0.269 nan 8.300 nan 0.000 0.478 4 L N 4.586 125.542 121.223 -0.444 0.000 2.275 4 L HA 0.439 4.779 4.340 0.000 0.000 0.288 4 L C -0.941 175.720 176.870 -0.348 0.000 1.046 4 L CA -0.780 53.625 54.840 -0.726 0.000 0.805 4 L CB 0.837 42.307 42.059 -0.982 0.000 1.193 4 L HN 0.468 nan 8.230 nan 0.000 0.426 5 I N 6.906 127.258 120.570 -0.364 0.000 2.287 5 I HA 0.257 4.427 4.170 0.000 0.000 0.290 5 I C -0.025 176.060 176.117 -0.053 0.000 1.069 5 I CA -0.185 60.981 61.300 -0.224 0.000 1.237 5 I CB 1.018 38.774 38.000 -0.407 0.000 1.418 5 I HN 0.495 nan 8.210 nan 0.000 0.481 6 L N 7.357 128.584 121.223 0.007 0.000 2.287 6 L HA 0.457 4.797 4.340 0.000 0.000 0.287 6 L C -0.426 176.483 176.870 0.064 0.000 1.022 6 L CA -0.337 54.542 54.840 0.065 0.000 0.814 6 L CB 0.927 43.016 42.059 0.051 0.000 1.217 6 L HN 0.518 nan 8.230 nan 0.000 0.420 7 N N 3.256 121.982 118.700 0.043 0.000 2.372 7 N HA 0.399 5.139 4.740 0.000 0.000 0.285 7 N C -0.041 175.443 175.510 -0.043 0.000 1.008 7 N CA -0.263 52.794 53.050 0.013 0.000 0.880 7 N CB 2.394 40.890 38.487 0.015 0.000 1.239 7 N HN 0.718 nan 8.380 nan 0.000 0.484 8 G N 1.473 110.254 108.800 -0.033 0.000 2.525 8 G HA2 0.387 4.347 3.960 0.000 0.000 0.287 8 G HA3 0.387 4.347 3.960 0.000 0.000 0.287 8 G C -2.541 172.332 174.900 -0.044 0.000 1.350 8 G CA -1.041 44.033 45.100 -0.043 0.000 1.039 8 G HN 0.272 nan 8.290 nan 0.000 0.513 9 P HA 0.004 nan 4.420 nan 0.000 0.265 9 P C -0.097 177.188 177.300 -0.024 0.000 1.187 9 P CA 0.254 63.332 63.100 -0.037 0.000 0.766 9 P CB 0.469 32.151 31.700 -0.031 0.000 0.820 10 N N -0.279 118.399 118.700 -0.037 0.000 2.900 10 N HA -0.155 4.585 4.740 0.000 0.000 0.240 10 N C 0.953 176.429 175.510 -0.057 0.000 0.953 10 N CA 1.067 54.089 53.050 -0.046 0.000 0.950 10 N CB -1.961 36.505 38.487 -0.035 0.000 1.102 10 N HN 0.213 nan 8.380 nan 0.000 0.593 11 V N 2.107 121.997 119.914 -0.039 0.000 2.626 11 V HA -0.194 3.926 4.120 0.000 0.000 0.252 11 V C 2.230 178.297 176.094 -0.045 0.000 1.067 11 V CA 1.964 64.249 62.300 -0.025 0.000 1.081 11 V CB -0.417 31.412 31.823 0.010 0.000 0.686 11 V HN 0.530 nan 8.190 nan 0.000 0.468 12 N N 1.235 119.899 118.700 -0.060 0.000 2.364 12 N HA -0.211 4.529 4.740 0.000 0.000 0.183 12 N C 1.545 177.015 175.510 -0.067 0.000 1.022 12 N CA 1.034 54.045 53.050 -0.066 0.000 0.883 12 N CB -0.400 38.046 38.487 -0.068 0.000 0.965 12 N HN 0.383 nan 8.380 nan 0.000 0.438 13 R N -0.093 120.359 120.500 -0.080 0.000 2.310 13 R HA 0.168 4.508 4.340 0.000 0.000 0.202 13 R C 0.084 176.314 176.300 -0.118 0.000 0.933 13 R CA -0.597 55.446 56.100 -0.094 0.000 1.054 13 R CB -0.502 29.735 30.300 -0.104 0.000 0.985 13 R HN 0.162 nan 8.270 nan 0.000 0.489 14 L N 1.142 122.299 121.223 -0.110 0.000 2.706 14 L HA -0.073 4.267 4.340 0.000 0.000 0.282 14 L C 1.357 178.190 176.870 -0.062 0.000 1.219 14 L CA 1.598 56.380 54.840 -0.096 0.000 0.935 14 L CB -0.368 41.674 42.059 -0.028 0.000 1.204 14 L HN 0.572 nan 8.230 nan 0.000 0.491 15 G N 2.097 110.866 108.800 -0.051 0.000 1.649 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.099 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.099 15 G C 0.921 175.810 174.900 -0.018 0.000 1.449 15 G CA 0.201 45.289 45.100 -0.019 0.000 1.238 15 G HN 0.473 nan 8.290 nan 0.000 0.398 16 S N 0.969 116.651 115.700 -0.030 0.000 2.471 16 S HA -0.260 4.210 4.470 0.000 0.000 0.260 16 S C 1.201 175.797 174.600 -0.007 0.000 1.116 16 S CA 2.965 61.152 58.200 -0.022 0.000 1.069 16 S CB -0.344 62.835 63.200 -0.034 0.000 0.897 16 S HN 1.009 nan 8.310 nan 0.000 0.471 17 R N -1.350 119.144 120.500 -0.011 0.000 2.867 17 R HA 0.670 5.010 4.340 0.000 0.000 0.268 17 R C -0.238 176.168 176.300 0.177 0.000 1.014 17 R CA 0.002 56.133 56.100 0.052 0.000 0.946 17 R CB 0.326 30.645 30.300 0.031 0.000 1.208 17 R HN -0.080 nan 8.270 nan 0.000 0.477 18 E N 0.429 120.763 120.200 0.223 0.000 2.012 18 E HA -0.121 4.229 4.350 0.000 0.000 0.171 18 E C -1.803 174.954 176.600 0.262 0.000 1.512 18 E CA 0.802 57.356 56.400 0.256 0.000 0.577 18 E CB -1.612 28.283 29.700 0.325 0.000 1.034 18 E HN 0.641 nan 8.360 nan 0.000 0.293 19 P HA -0.185 nan 4.420 nan 0.000 0.220 19 P C 0.966 178.296 177.300 0.050 0.000 1.148 19 P CA 1.516 64.681 63.100 0.109 0.000 0.803 19 P CB 0.244 31.985 31.700 0.068 0.000 0.782 20 E N -0.300 119.906 120.200 0.009 0.000 2.150 20 E HA -0.083 4.267 4.350 0.000 0.000 0.193 20 E C 1.938 178.467 176.600 -0.120 0.000 0.985 20 E CA 0.862 57.238 56.400 -0.040 0.000 0.814 20 E CB -1.323 28.353 29.700 -0.040 0.000 0.752 20 E HN 0.129 nan 8.360 nan 0.000 0.466 21 V N -0.488 119.289 119.914 -0.230 0.000 2.436 21 V HA -0.015 4.105 4.120 0.000 0.000 0.240 21 V C 1.597 177.367 176.094 -0.540 0.000 1.040 21 V CA 1.219 63.206 62.300 -0.521 0.000 1.052 21 V CB -0.379 30.889 31.823 -0.924 0.000 0.707 21 V HN 0.185 nan 8.190 nan 0.000 0.469 22 F N 0.502 120.453 119.950 0.001 0.000 2.656 22 F HA 0.573 5.100 4.527 0.000 0.000 0.291 22 F C 1.308 177.115 175.800 0.012 0.000 1.122 22 F CA 0.774 58.779 58.000 0.009 0.000 1.427 22 F CB 0.178 39.186 39.000 0.014 0.000 1.125 22 F HN 0.320 nan 8.300 nan 0.000 0.583 23 G N 0.087 108.979 108.800 0.153 0.000 2.587 23 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 23 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 23 G C 0.218 175.177 174.900 0.099 0.000 1.236 23 G CA -0.474 44.686 45.100 0.101 0.000 0.820 23 G HN 0.310 nan 8.290 nan 0.000 0.645 24 R N 0.486 121.024 120.500 0.062 0.000 2.280 24 R HA 0.315 4.655 4.340 0.000 0.000 0.195 24 R C 1.630 177.951 176.300 0.036 0.000 0.935 24 R CA 1.914 58.044 56.100 0.048 0.000 1.033 24 R CB -0.599 29.721 30.300 0.033 0.000 0.964 24 R HN 0.872 nan 8.270 nan 0.000 0.489 25 Q N 0.492 120.313 119.800 0.035 0.000 2.779 25 Q HA 0.204 4.544 4.340 0.000 0.000 0.187 25 Q C 0.320 176.324 176.000 0.008 0.000 1.187 25 Q CA 0.931 56.745 55.803 0.019 0.000 1.274 25 Q CB -0.182 28.569 28.738 0.022 0.000 1.504 25 Q HN 0.545 nan 8.270 nan 0.000 0.683 26 T N -3.492 111.056 114.554 -0.010 0.000 2.841 26 T HA 0.332 4.682 4.350 0.000 0.000 0.296 26 T C 0.587 175.259 174.700 -0.046 0.000 1.166 26 T CA -0.858 61.226 62.100 -0.027 0.000 1.007 26 T CB 0.829 69.675 68.868 -0.036 0.000 1.253 26 T HN 0.257 nan 8.240 nan 0.000 0.511 27 L N 1.271 122.456 121.223 -0.063 0.000 2.046 27 L HA 0.054 4.394 4.340 0.000 0.000 0.208 27 L C 2.580 179.361 176.870 -0.149 0.000 1.077 27 L CA 2.293 57.071 54.840 -0.102 0.000 0.747 27 L CB -1.459 40.538 42.059 -0.102 0.000 0.896 27 L HN 0.989 nan 8.230 nan 0.000 0.432 28 T N -0.595 113.887 114.554 -0.120 0.000 2.788 28 T HA -0.147 4.203 4.350 0.000 0.000 0.268 28 T C 1.454 176.080 174.700 -0.123 0.000 1.044 28 T CA 1.353 63.372 62.100 -0.135 0.000 1.139 28 T CB -0.334 68.482 68.868 -0.087 0.000 0.867 28 T HN 0.410 nan 8.240 nan 0.000 0.454 29 D N 1.237 121.588 120.400 -0.082 0.000 2.104 29 D HA -0.056 4.584 4.640 0.000 0.000 0.194 29 D C 2.100 178.351 176.300 -0.081 0.000 0.994 29 D CA 0.951 54.915 54.000 -0.059 0.000 0.830 29 D CB -0.374 40.408 40.800 -0.031 0.000 0.959 29 D HN 0.357 nan 8.370 nan 0.000 0.452 30 I N 1.006 121.513 120.570 -0.106 0.000 2.286 30 I HA -0.243 3.927 4.170 0.000 0.000 0.248 30 I C 2.545 178.533 176.117 -0.216 0.000 1.115 30 I CA 1.043 62.266 61.300 -0.128 0.000 1.392 30 I CB -0.178 37.729 38.000 -0.156 0.000 1.065 30 I HN 0.021 nan 8.210 nan 0.000 0.418 31 E N 0.481 120.460 120.200 -0.369 0.000 2.110 31 E HA -0.209 4.141 4.350 0.000 0.000 0.193 31 E C 2.004 178.409 176.600 -0.325 0.000 0.988 31 E CA 1.771 57.744 56.400 -0.710 0.000 0.804 31 E CB 0.089 29.240 29.700 -0.915 0.000 0.745 31 E HN 0.384 nan 8.360 nan 0.000 0.458 32 T N 0.913 115.385 114.554 -0.136 0.000 2.821 32 T HA -0.121 4.229 4.350 0.000 0.000 0.267 32 T C 1.085 175.826 174.700 0.067 0.000 1.046 32 T CA 1.340 63.453 62.100 0.022 0.000 1.139 32 T CB -0.275 68.600 68.868 0.012 0.000 0.871 32 T HN 0.202 nan 8.240 nan 0.000 0.454 33 D N 1.126 121.540 120.400 0.023 0.000 2.117 33 D HA 0.011 4.651 4.640 0.000 0.000 0.198 33 D C 2.058 178.426 176.300 0.113 0.000 0.982 33 D CA 0.705 54.741 54.000 0.059 0.000 0.828 33 D CB -0.414 40.402 40.800 0.027 0.000 0.967 33 D HN 0.286 nan 8.370 nan 0.000 0.464 34 L N -0.598 120.679 121.223 0.091 0.000 2.083 34 L HA -0.103 4.237 4.340 0.000 0.000 0.209 34 L C 2.258 179.287 176.870 0.265 0.000 1.083 34 L CA 0.756 55.706 54.840 0.183 0.000 0.752 34 L CB -0.352 41.827 42.059 0.200 0.000 0.899 34 L HN 0.010 nan 8.230 nan 0.000 0.433 35 F N 0.101 120.211 119.950 0.267 0.000 2.216 35 F HA -0.250 4.277 4.527 0.000 0.000 0.300 35 F C 2.667 178.564 175.800 0.161 0.000 1.085 35 F CA 0.933 59.068 58.000 0.224 0.000 1.326 35 F CB -0.130 38.972 39.000 0.171 0.000 1.027 35 F HN 0.147 nan 8.300 nan 0.000 0.497 36 Q N -0.373 119.628 119.800 0.334 0.000 2.061 36 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 36 Q C 2.073 178.221 176.000 0.246 0.000 0.984 36 Q CA 2.098 58.043 55.803 0.238 0.000 0.846 36 Q CB -0.714 28.142 28.738 0.198 0.000 0.902 36 Q HN 0.528 nan 8.270 nan 0.000 0.421 37 F N 1.525 121.556 119.950 0.136 0.000 2.134 37 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 37 F C 2.138 178.016 175.800 0.131 0.000 1.097 37 F CA 1.342 59.413 58.000 0.118 0.000 1.264 37 F CB -0.441 38.624 39.000 0.108 0.000 1.001 37 F HN -0.003 nan 8.300 nan 0.000 0.479 38 A N -0.180 122.575 122.820 -0.110 0.000 2.015 38 A HA -0.127 4.193 4.320 0.000 0.000 0.219 38 A C 2.055 179.593 177.584 -0.077 0.000 1.163 38 A CA 1.595 53.515 52.037 -0.196 0.000 0.646 38 A CB -1.173 17.865 19.000 0.064 0.000 0.806 38 A HN 0.422 nan 8.150 nan 0.000 0.448 39 E N -0.611 119.602 120.200 0.021 0.000 2.150 39 E HA -0.029 4.321 4.350 0.000 0.000 0.193 39 E C 2.303 178.900 176.600 -0.005 0.000 0.985 39 E CA 1.128 57.529 56.400 0.002 0.000 0.814 39 E CB -0.405 29.321 29.700 0.044 0.000 0.752 39 E HN 0.787 nan 8.360 nan 0.000 0.466 40 A N -0.116 122.721 122.820 0.027 0.000 1.968 40 A HA 0.130 4.450 4.320 0.000 0.000 0.217 40 A C 2.052 179.746 177.584 0.184 0.000 1.169 40 A CA 0.953 53.046 52.037 0.094 0.000 0.638 40 A CB -0.243 18.795 19.000 0.064 0.000 0.812 40 A HN 0.449 nan 8.150 nan 0.000 0.446 41 L N -1.358 119.890 121.223 0.040 0.000 2.629 41 L HA 0.147 4.487 4.340 0.000 0.000 0.230 41 L C 0.020 176.979 176.870 0.148 0.000 1.151 41 L CA -0.243 54.610 54.840 0.023 0.000 0.924 41 L CB -0.383 41.564 42.059 -0.187 0.000 1.137 41 L HN 0.536 nan 8.230 nan 0.000 0.457 42 H N -0.391 118.623 119.070 -0.093 0.000 2.839 42 H HA -0.135 4.421 4.556 0.000 0.000 0.298 42 H C -0.174 175.097 175.328 -0.094 0.000 1.224 42 H CA 0.842 56.844 56.048 -0.076 0.000 1.144 42 H CB -1.859 27.867 29.762 -0.060 0.000 1.372 42 H HN 0.453 nan 8.280 nan 0.000 0.408 43 I N -2.497 118.056 120.570 -0.027 0.000 2.689 43 I HA 0.592 4.762 4.170 0.000 0.000 0.299 43 I C -0.279 175.799 176.117 -0.066 0.000 1.059 43 I CA -1.224 60.025 61.300 -0.086 0.000 1.055 43 I CB 2.411 40.349 38.000 -0.104 0.000 1.243 43 I HN 0.005 nan 8.210 nan 0.000 0.425 44 Q N 4.962 124.696 119.800 -0.109 0.000 2.301 44 Q HA 0.764 5.104 4.340 0.000 0.000 0.267 44 Q C -1.342 174.708 176.000 0.083 0.000 1.035 44 Q CA -0.878 54.886 55.803 -0.066 0.000 0.856 44 Q CB 3.220 31.735 28.738 -0.371 0.000 1.337 44 Q HN 0.586 nan 8.270 nan 0.000 0.450 45 L N 0.689 122.013 121.223 0.168 0.000 2.362 45 L HA 0.664 5.004 4.340 0.000 0.000 0.271 45 L C -0.519 176.421 176.870 0.118 0.000 1.002 45 L CA -0.759 54.095 54.840 0.023 0.000 0.818 45 L CB 2.363 44.147 42.059 -0.458 0.000 1.298 45 L HN 0.579 nan 8.230 nan 0.000 0.420 46 T N 1.288 115.854 114.554 0.020 0.000 2.863 46 T HA 0.631 4.981 4.350 0.000 0.000 0.285 46 T C -0.858 173.679 174.700 -0.271 0.000 1.009 46 T CA -0.351 61.831 62.100 0.136 0.000 0.989 46 T CB 1.176 70.240 68.868 0.326 0.000 1.004 46 T HN 0.101 nan 8.240 nan 0.000 0.455 47 F N 2.565 122.582 119.950 0.111 0.000 2.436 47 F HA 0.738 5.265 4.527 -0.000 0.000 0.340 47 F C -0.377 175.538 175.800 0.193 0.000 1.113 47 F CA -1.070 56.968 58.000 0.063 0.000 1.022 47 F CB 1.272 40.273 39.000 0.001 0.000 1.128 47 F HN 0.457 nan 8.300 nan 0.000 0.466 48 F N 3.797 123.827 119.950 0.133 0.000 2.588 48 F HA 0.432 4.959 4.527 -0.000 0.000 0.314 48 F C -1.401 174.439 175.800 0.066 0.000 1.134 48 F CA -0.466 57.587 58.000 0.090 0.000 0.961 48 F CB 1.540 40.569 39.000 0.049 0.000 1.239 48 F HN 0.398 nan 8.300 nan 0.000 0.448 49 Q N 4.056 123.448 119.800 -0.680 0.000 2.375 49 Q HA 0.673 5.013 4.340 0.000 0.000 0.271 49 Q C -1.829 173.675 176.000 -0.827 0.000 1.074 49 Q CA -0.376 55.088 55.803 -0.565 0.000 0.808 49 Q CB 2.403 30.988 28.738 -0.256 0.000 1.327 49 Q HN 0.822 nan 8.270 nan 0.000 0.441 50 S N 2.147 117.558 115.700 -0.483 0.000 2.537 50 S HA 0.402 4.872 4.470 0.000 0.000 0.271 50 S C -0.503 174.055 174.600 -0.069 0.000 1.148 50 S CA -0.488 57.564 58.200 -0.245 0.000 0.868 50 S CB 0.926 64.048 63.200 -0.129 0.000 1.115 50 S HN 0.690 nan 8.310 nan 0.000 0.461 51 N N 1.554 120.261 118.700 0.013 0.000 2.398 51 N HA 0.089 4.829 4.740 0.000 0.000 0.188 51 N C -0.426 175.002 175.510 -0.136 0.000 1.122 51 N CA 0.395 53.406 53.050 -0.064 0.000 0.866 51 N CB -0.048 38.374 38.487 -0.108 0.000 0.970 51 N HN 0.586 nan 8.380 nan 0.000 0.462 52 H N 0.591 119.652 119.070 -0.015 0.000 2.517 52 H HA 0.068 4.624 4.556 0.000 0.000 0.317 52 H C 0.942 176.273 175.328 0.005 0.000 1.080 52 H CA -0.180 55.872 56.048 0.008 0.000 1.301 52 H CB 2.111 31.890 29.762 0.028 0.000 1.425 52 H HN 0.222 nan 8.280 nan 0.000 0.471 53 E N 3.362 123.600 120.200 0.062 0.000 2.058 53 E HA -0.155 4.195 4.350 0.000 0.000 0.194 53 E C 2.046 178.673 176.600 0.044 0.000 0.997 53 E CA 1.263 57.674 56.400 0.017 0.000 0.801 53 E CB -0.184 29.504 29.700 -0.019 0.000 0.746 53 E HN 0.918 nan 8.360 nan 0.000 0.450 54 G N 0.746 109.590 108.800 0.074 0.000 2.442 54 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 54 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 54 G C 1.216 176.146 174.900 0.049 0.000 1.141 54 G CA 1.109 46.239 45.100 0.050 0.000 0.763 54 G HN 0.277 nan 8.290 nan 0.000 0.554 55 D N 0.410 120.881 120.400 0.118 0.000 2.117 55 D HA -0.035 4.605 4.640 0.000 0.000 0.198 55 D C 2.716 179.128 176.300 0.186 0.000 0.982 55 D CA 0.357 54.458 54.000 0.168 0.000 0.828 55 D CB -0.202 40.773 40.800 0.292 0.000 0.967 55 D HN 0.289 nan 8.370 nan 0.000 0.464 56 L N 0.467 121.782 121.223 0.153 0.000 2.083 56 L HA -0.110 4.230 4.340 0.000 0.000 0.209 56 L C 2.526 179.397 176.870 0.002 0.000 1.083 56 L CA 0.797 55.702 54.840 0.107 0.000 0.752 56 L CB -0.476 41.616 42.059 0.055 0.000 0.899 56 L HN 0.033 nan 8.230 nan 0.000 0.433 57 I N 0.121 120.654 120.570 -0.062 0.000 2.142 57 I HA -0.292 3.878 4.170 0.000 0.000 0.240 57 I C 2.254 178.157 176.117 -0.356 0.000 1.078 57 I CA 1.311 62.483 61.300 -0.212 0.000 1.343 57 I CB -0.445 37.428 38.000 -0.212 0.000 1.046 57 I HN 0.252 nan 8.210 nan 0.000 0.405 58 D N 1.248 121.524 120.400 -0.207 0.000 2.104 58 D HA -0.183 4.457 4.640 0.000 0.000 0.194 58 D C 2.249 178.497 176.300 -0.087 0.000 0.994 58 D CA 1.713 55.627 54.000 -0.143 0.000 0.830 58 D CB -0.292 40.472 40.800 -0.060 0.000 0.959 58 D HN 0.368 nan 8.370 nan 0.000 0.452 59 A N 0.517 123.293 122.820 -0.074 0.000 1.933 59 A HA -0.143 4.177 4.320 0.000 0.000 0.218 59 A C 2.382 179.969 177.584 0.005 0.000 1.175 59 A CA 0.957 52.955 52.037 -0.065 0.000 0.628 59 A CB -0.664 18.298 19.000 -0.064 0.000 0.814 59 A HN 0.210 nan 8.150 nan 0.000 0.444 60 I N -1.360 119.209 120.570 -0.002 0.000 2.286 60 I HA -0.232 3.938 4.170 0.000 0.000 0.245 60 I C 2.353 178.557 176.117 0.144 0.000 1.104 60 I CA 1.403 62.734 61.300 0.053 0.000 1.397 60 I CB -0.573 37.450 38.000 0.038 0.000 1.072 60 I HN 0.456 nan 8.210 nan 0.000 0.417 61 H N 0.310 119.396 119.070 0.026 0.000 2.387 61 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 61 H C 1.899 177.236 175.328 0.016 0.000 1.090 61 H CA 1.130 57.190 56.048 0.020 0.000 1.332 61 H CB 0.090 29.860 29.762 0.014 0.000 1.386 61 H HN 0.401 nan 8.280 nan 0.000 0.516 62 E N 0.477 120.758 120.200 0.134 0.000 2.285 62 E HA -0.032 4.318 4.350 0.000 0.000 0.194 62 E C 2.342 178.978 176.600 0.059 0.000 0.997 62 E CA 0.429 56.867 56.400 0.064 0.000 0.845 62 E CB 0.144 29.856 29.700 0.020 0.000 0.782 62 E HN 0.424 nan 8.360 nan 0.000 0.491 63 A N 1.360 124.256 122.820 0.127 0.000 1.933 63 A HA -0.265 4.055 4.320 0.000 0.000 0.218 63 A C 2.033 179.694 177.584 0.127 0.000 1.175 63 A CA 1.690 53.870 52.037 0.239 0.000 0.628 63 A CB -0.419 18.732 19.000 0.252 0.000 0.814 63 A HN 0.209 nan 8.150 nan 0.000 0.444 64 E N 0.313 120.563 120.200 0.083 0.000 2.171 64 E HA -0.217 4.133 4.350 0.000 0.000 0.197 64 E C 1.568 178.170 176.600 0.005 0.000 0.997 64 E CA 1.777 58.207 56.400 0.050 0.000 0.810 64 E CB -0.165 29.559 29.700 0.041 0.000 0.738 64 E HN 0.735 nan 8.360 nan 0.000 0.467 65 E N -1.084 119.096 120.200 -0.033 0.000 2.474 65 E HA 0.009 4.359 4.350 0.000 0.000 0.195 65 E C 1.289 177.805 176.600 -0.140 0.000 1.039 65 E CA 0.072 56.432 56.400 -0.067 0.000 0.881 65 E CB 0.390 30.053 29.700 -0.061 0.000 0.970 65 E HN 0.303 nan 8.360 nan 0.000 0.486 66 Q N -0.881 118.777 119.800 -0.237 0.000 2.237 66 Q HA 0.093 4.433 4.340 0.000 0.000 0.254 66 Q C -0.492 175.148 176.000 -0.600 0.000 0.771 66 Q CA -0.002 55.510 55.803 -0.484 0.000 0.958 66 Q CB 0.730 29.018 28.738 -0.750 0.000 1.202 66 Q HN 0.090 nan 8.270 nan 0.000 0.492 67 Y N -0.373 119.864 120.300 -0.106 0.000 2.598 67 Y HA 0.371 4.921 4.550 -0.000 0.000 0.340 67 Y C 0.885 176.779 175.900 -0.010 0.000 1.038 67 Y CA -0.562 57.465 58.100 -0.121 0.000 1.100 67 Y CB 1.971 40.342 38.460 -0.149 0.000 1.281 67 Y HN 0.006 nan 8.280 nan 0.000 0.488 68 S N -1.132 114.700 115.700 0.219 0.000 2.539 68 S HA 0.613 5.083 4.470 0.000 0.000 0.221 68 S C 0.322 175.139 174.600 0.361 0.000 0.987 68 S CA 0.127 58.460 58.200 0.222 0.000 0.929 68 S CB 0.300 63.590 63.200 0.151 0.000 0.832 68 S HN 1.040 nan 8.310 nan 0.000 0.492 69 G N 0.665 109.732 108.800 0.444 0.000 2.519 69 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 69 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 69 G C -1.888 173.097 174.900 0.140 0.000 1.507 69 G CA -0.945 44.314 45.100 0.264 0.000 0.806 69 G HN 0.237 nan 8.290 nan 0.000 0.523 70 I N 0.356 120.928 120.570 0.003 0.000 2.582 70 I HA 0.454 4.624 4.170 0.000 0.000 0.292 70 I C -0.484 175.590 176.117 -0.073 0.000 1.066 70 I CA -1.258 60.011 61.300 -0.053 0.000 1.053 70 I CB 2.449 40.428 38.000 -0.035 0.000 1.241 70 I HN 0.213 nan 8.210 nan 0.000 0.421 71 V N 6.288 126.156 119.914 -0.077 0.000 2.350 71 V HA 0.353 4.473 4.120 0.000 0.000 0.276 71 V C -0.411 175.672 176.094 -0.017 0.000 1.028 71 V CA -0.529 61.743 62.300 -0.047 0.000 0.860 71 V CB 1.561 33.390 31.823 0.009 0.000 0.990 71 V HN 0.399 nan 8.190 nan 0.000 0.453 72 L N 5.376 126.569 121.223 -0.050 0.000 2.325 72 L HA 0.651 4.991 4.340 0.000 0.000 0.281 72 L C -0.378 176.413 176.870 -0.131 0.000 1.004 72 L CA 0.009 54.816 54.840 -0.056 0.000 0.823 72 L CB 1.600 43.625 42.059 -0.056 0.000 1.236 72 L HN 0.608 nan 8.230 nan 0.000 0.415 73 N N 6.658 125.296 118.700 -0.104 0.000 2.696 73 N HA 0.460 5.200 4.740 0.000 0.000 0.246 73 N C -2.316 173.114 175.510 -0.133 0.000 1.057 73 N CA -2.093 50.822 53.050 -0.224 0.000 0.867 73 N CB 1.706 40.122 38.487 -0.118 0.000 1.141 73 N HN 0.401 nan 8.380 nan 0.000 0.517 74 P HA 0.171 nan 4.420 nan 0.000 0.249 74 P C 0.729 178.004 177.300 -0.042 0.000 1.229 74 P CA 0.479 63.530 63.100 -0.081 0.000 0.788 74 P CB 0.077 31.720 31.700 -0.095 0.000 1.072 75 G N 0.918 109.724 108.800 0.009 0.000 2.645 75 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 75 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 75 G C 1.036 175.973 174.900 0.062 0.000 1.322 75 G CA -0.010 45.135 45.100 0.075 0.000 0.898 75 G HN 0.289 nan 8.290 nan 0.000 0.573 76 A N -0.751 122.130 122.820 0.102 0.000 2.178 76 A HA 0.223 4.543 4.320 0.000 0.000 0.218 76 A C 2.529 180.154 177.584 0.070 0.000 1.157 76 A CA 1.984 54.133 52.037 0.186 0.000 0.689 76 A CB -0.381 18.854 19.000 0.392 0.000 0.787 76 A HN 1.014 nan 8.150 nan 0.000 0.465 77 L N -0.661 120.483 121.223 -0.132 0.000 2.353 77 L HA -0.139 4.201 4.340 0.000 0.000 0.220 77 L C 2.747 179.367 176.870 -0.416 0.000 1.133 77 L CA 1.077 55.628 54.840 -0.481 0.000 0.798 77 L CB -0.462 41.375 42.059 -0.371 0.000 0.922 77 L HN 0.523 nan 8.230 nan 0.000 0.445 78 S N -0.337 115.149 115.700 -0.356 0.000 2.387 78 S HA -0.219 4.251 4.470 0.000 0.000 0.230 78 S C 1.865 176.267 174.600 -0.330 0.000 1.035 78 S CA 1.298 59.279 58.200 -0.364 0.000 1.014 78 S CB -0.282 62.676 63.200 -0.403 0.000 0.836 78 S HN 0.535 nan 8.310 nan 0.000 0.466 79 H N -0.789 118.318 119.070 0.062 0.000 2.551 79 H HA 0.160 4.716 4.556 0.000 0.000 0.266 79 H C 0.986 176.403 175.328 0.148 0.000 0.977 79 H CA 1.161 57.293 56.048 0.140 0.000 1.163 79 H CB -0.217 29.724 29.762 0.298 0.000 1.381 79 H HN 0.918 nan 8.280 nan 0.000 0.581 80 Y N -3.086 117.157 120.300 -0.094 0.000 2.673 80 Y HA 0.309 4.859 4.550 -0.000 0.000 0.289 80 Y C 0.651 176.385 175.900 -0.278 0.000 0.975 80 Y CA -0.356 57.622 58.100 -0.202 0.000 1.163 80 Y CB 0.109 38.530 38.460 -0.066 0.000 1.425 80 Y HN -0.058 nan 8.280 nan 0.000 0.588 81 S N 1.603 116.983 115.700 -0.532 0.000 3.072 81 S HA 0.181 4.651 4.470 0.000 0.000 0.306 81 S C 0.352 174.835 174.600 -0.196 0.000 1.207 81 S CA -0.407 57.574 58.200 -0.365 0.000 1.008 81 S CB -0.751 62.218 63.200 -0.383 0.000 1.390 81 S HN 0.471 nan 8.310 nan 0.000 0.523 82 Y N 2.652 122.948 120.300 -0.007 0.000 2.421 82 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 82 Y C 2.455 178.361 175.900 0.010 0.000 1.136 82 Y CA 0.839 58.948 58.100 0.016 0.000 1.255 82 Y CB -0.156 38.328 38.460 0.038 0.000 0.991 82 Y HN 0.795 nan 8.280 nan 0.000 0.552 83 A N 0.289 123.184 122.820 0.124 0.000 1.930 83 A HA -0.142 4.178 4.320 0.000 0.000 0.217 83 A C 2.121 179.733 177.584 0.046 0.000 1.175 83 A CA 1.407 53.492 52.037 0.080 0.000 0.627 83 A CB -0.824 18.209 19.000 0.054 0.000 0.815 83 A HN 0.497 nan 8.150 nan 0.000 0.443 84 I N -0.995 119.574 120.570 -0.001 0.000 2.394 84 I HA -0.209 3.961 4.170 0.000 0.000 0.251 84 I C 2.685 178.813 176.117 0.018 0.000 1.136 84 I CA 1.257 62.547 61.300 -0.016 0.000 1.425 84 I CB -0.318 37.645 38.000 -0.063 0.000 1.079 84 I HN 0.396 nan 8.210 nan 0.000 0.425 85 R N 1.200 121.723 120.500 0.039 0.000 2.070 85 R HA -0.208 4.132 4.340 0.000 0.000 0.233 85 R C 1.635 177.986 176.300 0.086 0.000 1.137 85 R CA 2.158 58.300 56.100 0.070 0.000 0.945 85 R CB -0.202 30.176 30.300 0.131 0.000 0.845 85 R HN 0.241 nan 8.270 nan 0.000 0.430 86 D N 0.095 120.556 120.400 0.102 0.000 2.269 86 D HA -0.039 4.601 4.640 0.000 0.000 0.208 86 D C 1.567 177.936 176.300 0.114 0.000 0.963 86 D CA 1.113 55.172 54.000 0.098 0.000 0.864 86 D CB 0.007 40.864 40.800 0.095 0.000 0.936 86 D HN 0.393 nan 8.370 nan 0.000 0.505 87 A N 0.251 123.149 122.820 0.130 0.000 1.872 87 A HA -0.096 4.224 4.320 0.000 0.000 0.214 87 A C 2.425 180.093 177.584 0.141 0.000 1.187 87 A CA 0.890 53.042 52.037 0.191 0.000 0.614 87 A CB -0.667 18.387 19.000 0.091 0.000 0.826 87 A HN 0.128 nan 8.150 nan 0.000 0.442 88 V N -0.000 119.967 119.914 0.088 0.000 2.407 88 V HA -0.211 3.909 4.120 0.000 0.000 0.248 88 V C 2.682 178.816 176.094 0.067 0.000 1.055 88 V CA 2.307 64.649 62.300 0.070 0.000 1.049 88 V CB -0.706 31.145 31.823 0.047 0.000 0.662 88 V HN 0.534 nan 8.190 nan 0.000 0.455 89 S N 0.333 116.073 115.700 0.066 0.000 2.447 89 S HA -0.115 4.355 4.470 0.000 0.000 0.233 89 S C 1.986 176.613 174.600 0.046 0.000 1.006 89 S CA 1.343 59.576 58.200 0.054 0.000 0.957 89 S CB -0.214 63.018 63.200 0.053 0.000 0.773 89 S HN 0.811 nan 8.310 nan 0.000 0.507 90 S N 0.904 116.636 115.700 0.054 0.000 2.575 90 S HA 0.255 4.725 4.470 0.000 0.000 0.215 90 S C 0.471 175.080 174.600 0.015 0.000 0.966 90 S CA -0.676 57.537 58.200 0.020 0.000 0.911 90 S CB -0.660 62.535 63.200 -0.008 0.000 0.780 90 S HN 0.582 nan 8.310 nan 0.000 0.514 91 I N -1.467 119.130 120.570 0.044 0.000 2.910 91 I HA 0.670 4.840 4.170 0.000 0.000 0.310 91 I C 0.815 176.958 176.117 0.043 0.000 1.043 91 I CA -0.741 60.586 61.300 0.045 0.000 1.053 91 I CB 1.998 40.041 38.000 0.072 0.000 1.242 91 I HN 0.039 nan 8.210 nan 0.000 0.452 92 S N 3.241 118.966 115.700 0.042 0.000 2.517 92 S HA 0.348 4.818 4.470 0.000 0.000 0.214 92 S C 0.576 175.208 174.600 0.053 0.000 0.991 92 S CA -0.482 57.743 58.200 0.041 0.000 0.906 92 S CB -0.478 62.741 63.200 0.032 0.000 0.789 92 S HN 0.560 nan 8.310 nan 0.000 0.513 93 L N 2.791 124.053 121.223 0.065 0.000 2.452 93 L HA 0.400 4.740 4.340 0.000 0.000 0.267 93 L C -2.196 174.719 176.870 0.074 0.000 1.188 93 L CA -2.029 52.859 54.840 0.080 0.000 0.821 93 L CB -0.202 41.918 42.059 0.102 0.000 1.102 93 L HN 0.080 nan 8.230 nan 0.000 0.470 94 P HA 0.221 nan 4.420 nan 0.000 0.281 94 P C -1.017 176.322 177.300 0.065 0.000 1.252 94 P CA -0.204 62.946 63.100 0.084 0.000 0.778 94 P CB 1.556 33.315 31.700 0.099 0.000 0.895 95 V N 4.091 124.036 119.914 0.051 0.000 2.588 95 V HA 0.311 4.431 4.120 0.000 0.000 0.304 95 V C 0.034 176.126 176.094 -0.004 0.000 1.042 95 V CA -0.747 61.563 62.300 0.017 0.000 0.877 95 V CB 2.385 34.217 31.823 0.015 0.000 0.996 95 V HN 0.268 nan 8.190 nan 0.000 0.425 96 V N 3.761 123.653 119.914 -0.037 0.000 2.409 96 V HA 0.434 4.554 4.120 0.000 0.000 0.291 96 V C -0.013 176.023 176.094 -0.095 0.000 1.020 96 V CA -0.601 61.651 62.300 -0.080 0.000 0.848 96 V CB 1.670 33.434 31.823 -0.098 0.000 0.990 96 V HN 0.960 nan 8.190 nan 0.000 0.430 97 E N 3.514 123.656 120.200 -0.096 0.000 2.266 97 E HA 0.645 4.995 4.350 0.000 0.000 0.277 97 E C -1.524 174.972 176.600 -0.173 0.000 1.018 97 E CA -0.374 55.954 56.400 -0.120 0.000 0.840 97 E CB 1.801 31.471 29.700 -0.051 0.000 1.082 97 E HN 0.485 nan 8.360 nan 0.000 0.395 98 V N 4.949 124.672 119.914 -0.318 0.000 2.686 98 V HA 0.320 4.440 4.120 0.000 0.000 0.306 98 V C -0.939 174.795 176.094 -0.600 0.000 1.065 98 V CA -0.787 61.282 62.300 -0.385 0.000 0.894 98 V CB 1.941 33.472 31.823 -0.487 0.000 1.004 98 V HN 0.717 nan 8.190 nan 0.000 0.424 99 H N 4.518 123.469 119.070 -0.198 0.000 2.679 99 H HA 0.423 4.979 4.556 0.000 0.000 0.360 99 H C -0.043 175.201 175.328 -0.140 0.000 1.105 99 H CA -0.543 55.417 56.048 -0.146 0.000 1.196 99 H CB 2.688 32.382 29.762 -0.114 0.000 1.636 99 H HN 0.417 nan 8.280 nan 0.000 0.531 100 L N 1.641 122.871 121.223 0.013 0.000 2.068 100 L HA -0.069 4.271 4.340 0.000 0.000 0.204 100 L C 1.391 178.266 176.870 0.009 0.000 1.076 100 L CA 1.025 55.871 54.840 0.010 0.000 0.753 100 L CB -0.222 41.892 42.059 0.091 0.000 0.910 100 L HN 0.504 nan 8.230 nan 0.000 0.439 101 S N -0.880 114.835 115.700 0.024 0.000 2.669 101 S HA 0.189 4.659 4.470 0.000 0.000 0.270 101 S C 0.265 174.792 174.600 -0.122 0.000 1.225 101 S CA -0.720 57.422 58.200 -0.098 0.000 0.991 101 S CB 0.717 63.780 63.200 -0.228 0.000 0.987 101 S HN 0.195 nan 8.310 nan 0.000 0.552 102 N N 1.136 119.741 118.700 -0.158 0.000 2.663 102 N HA 0.176 4.916 4.740 0.000 0.000 0.250 102 N C 0.879 176.241 175.510 -0.247 0.000 1.129 102 N CA -0.385 52.566 53.050 -0.166 0.000 0.995 102 N CB -0.715 37.715 38.487 -0.095 0.000 1.324 102 N HN 0.699 nan 8.380 nan 0.000 0.512 103 L N 2.414 123.397 121.223 -0.399 0.000 2.081 103 L HA -0.241 4.099 4.340 0.000 0.000 0.212 103 L C 1.240 177.862 176.870 -0.415 0.000 1.080 103 L CA 1.341 55.910 54.840 -0.452 0.000 0.754 103 L CB -0.635 41.066 42.059 -0.597 0.000 0.893 103 L HN 0.546 nan 8.230 nan 0.000 0.433 104 Y N -0.007 120.138 120.300 -0.258 0.000 2.465 104 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 104 Y C 2.383 178.073 175.900 -0.351 0.000 1.150 104 Y CA 0.387 58.177 58.100 -0.517 0.000 1.293 104 Y CB -0.428 37.789 38.460 -0.405 0.000 0.977 104 Y HN 0.174 nan 8.280 nan 0.000 0.556 105 A N -0.222 122.551 122.820 -0.079 0.000 2.308 105 A HA 0.229 4.549 4.320 0.000 0.000 0.217 105 A C 1.066 178.639 177.584 -0.018 0.000 1.216 105 A CA -0.246 51.768 52.037 -0.038 0.000 0.864 105 A CB -0.030 18.933 19.000 -0.061 0.000 0.902 105 A HN 0.258 nan 8.150 nan 0.000 0.499 106 R N -0.250 120.247 120.500 -0.005 0.000 3.067 106 R HA 0.473 4.813 4.340 0.000 0.000 0.222 106 R C -0.685 175.571 176.300 -0.073 0.000 1.551 106 R CA -0.998 55.064 56.100 -0.064 0.000 1.034 106 R CB 0.078 30.288 30.300 -0.150 0.000 1.889 106 R HN 0.205 nan 8.270 nan 0.000 0.526 107 E N 1.552 121.613 120.200 -0.232 0.000 2.467 107 E HA -0.139 4.211 4.350 0.000 0.000 0.264 107 E C 0.585 176.807 176.600 -0.631 0.000 1.020 107 E CA 0.316 56.515 56.400 -0.335 0.000 0.945 107 E CB 0.374 29.873 29.700 -0.335 0.000 0.942 107 E HN 0.532 nan 8.360 nan 0.000 0.449 108 E N 1.834 121.672 120.200 -0.604 0.000 2.118 108 E HA -0.250 4.100 4.350 0.000 0.000 0.195 108 E C 1.520 177.746 176.600 -0.624 0.000 0.992 108 E CA 1.272 57.139 56.400 -0.888 0.000 0.804 108 E CB -0.155 29.317 29.700 -0.380 0.000 0.741 108 E HN 0.697 nan 8.360 nan 0.000 0.458 109 F N 0.262 119.989 119.950 -0.372 0.000 2.408 109 F HA -0.009 4.518 4.527 0.000 0.000 0.300 109 F C 1.708 177.208 175.800 -0.500 0.000 1.090 109 F CA 0.680 58.496 58.000 -0.306 0.000 1.427 109 F CB -0.270 38.602 39.000 -0.212 0.000 1.070 109 F HN -0.149 nan 8.300 nan 0.000 0.549 110 R N -0.293 119.562 120.500 -1.075 0.000 2.310 110 R HA 0.080 4.420 4.340 0.000 0.000 0.202 110 R C 1.068 177.130 176.300 -0.396 0.000 0.933 110 R CA 0.562 55.976 56.100 -1.143 0.000 1.054 110 R CB -0.658 29.133 30.300 -0.848 0.000 0.985 110 R HN 0.566 nan 8.270 nan 0.000 0.489 111 H N 0.188 119.073 119.070 -0.309 0.000 2.547 111 H HA 0.046 4.602 4.556 0.000 0.000 0.266 111 H C 0.536 175.924 175.328 0.100 0.000 0.988 111 H CA -0.097 55.941 56.048 -0.016 0.000 1.147 111 H CB 0.450 30.247 29.762 0.058 0.000 1.365 111 H HN 0.080 nan 8.280 nan 0.000 0.589 112 Q N 1.305 121.209 119.800 0.173 0.000 2.347 112 Q HA 0.256 4.596 4.340 0.000 0.000 0.271 112 Q C -1.422 174.728 176.000 0.251 0.000 1.064 112 Q CA -0.720 55.200 55.803 0.194 0.000 0.800 112 Q CB 2.531 31.360 28.738 0.152 0.000 1.304 112 Q HN 0.030 nan 8.270 nan 0.000 0.438 113 S N 2.164 117.971 115.700 0.178 0.000 2.442 113 S HA 0.336 4.806 4.470 0.000 0.000 0.297 113 S C 0.772 175.411 174.600 0.067 0.000 1.131 113 S CA -0.196 58.072 58.200 0.113 0.000 1.092 113 S CB 0.868 64.115 63.200 0.078 0.000 0.998 113 S HN 0.647 nan 8.310 nan 0.000 0.478 114 V N 4.278 124.187 119.914 -0.009 0.000 3.623 114 V HA 0.316 4.436 4.120 0.000 0.000 0.271 114 V C 1.099 177.193 176.094 -0.000 0.000 1.248 114 V CA 0.774 63.046 62.300 -0.047 0.000 1.156 114 V CB -0.873 30.723 31.823 -0.379 0.000 0.870 114 V HN 0.864 nan 8.190 nan 0.000 0.453 115 I N 0.646 121.212 120.570 -0.006 0.000 3.339 115 I HA 0.257 4.427 4.170 0.000 0.000 0.285 115 I C 2.742 178.876 176.117 0.030 0.000 1.201 115 I CA 0.909 62.215 61.300 0.010 0.000 1.434 115 I CB -0.293 37.696 38.000 -0.019 0.000 1.152 115 I HN 0.254 nan 8.210 nan 0.000 0.443 116 A N 1.929 124.771 122.820 0.036 0.000 1.978 116 A HA -0.116 4.204 4.320 0.000 0.000 0.220 116 A C -0.095 177.511 177.584 0.036 0.000 1.170 116 A CA 1.685 53.744 52.037 0.036 0.000 0.636 116 A CB -1.812 17.218 19.000 0.050 0.000 0.810 116 A HN 0.264 nan 8.150 nan 0.000 0.448 117 P HA -0.107 nan 4.420 nan 0.000 0.218 117 P C 1.326 178.651 177.300 0.041 0.000 1.148 117 P CA 1.818 64.947 63.100 0.048 0.000 0.822 117 P CB -0.117 31.623 31.700 0.066 0.000 0.784 118 V N -5.676 114.264 119.914 0.044 0.000 3.643 118 V HA 0.529 4.649 4.120 0.000 0.000 0.280 118 V C 0.862 176.976 176.094 0.033 0.000 1.351 118 V CA 0.033 62.358 62.300 0.042 0.000 1.073 118 V CB -0.816 31.038 31.823 0.051 0.000 0.863 118 V HN -0.060 nan 8.190 nan 0.000 0.436 119 A N 0.805 123.639 122.820 0.023 0.000 2.259 119 A HA 0.524 4.844 4.320 0.000 0.000 0.278 119 A C 1.384 178.972 177.584 0.006 0.000 1.107 119 A CA -0.261 51.784 52.037 0.013 0.000 0.828 119 A CB 0.453 19.450 19.000 -0.004 0.000 1.111 119 A HN 0.173 nan 8.150 nan 0.000 0.498 120 K N -0.351 120.050 120.400 0.001 0.000 2.097 120 K HA 0.093 4.413 4.320 0.000 0.000 0.205 120 K C 0.942 177.487 176.600 -0.092 0.000 1.050 120 K CA 1.378 57.661 56.287 -0.007 0.000 0.938 120 K CB -0.213 32.315 32.500 0.046 0.000 0.718 120 K HN 0.941 nan 8.250 nan 0.000 0.442 121 G N -0.332 108.394 108.800 -0.122 0.000 2.340 121 G HA2 0.248 4.208 3.960 0.000 0.000 0.299 121 G HA3 0.248 4.208 3.960 0.000 0.000 0.299 121 G C -1.913 172.917 174.900 -0.116 0.000 1.291 121 G CA -0.652 44.365 45.100 -0.139 0.000 0.841 121 G HN 0.045 nan 8.290 nan 0.000 0.500 122 Q N -0.957 118.787 119.800 -0.094 0.000 2.379 122 Q HA 0.714 5.054 4.340 0.000 0.000 0.278 122 Q C -1.711 174.256 176.000 -0.054 0.000 1.068 122 Q CA -0.816 54.956 55.803 -0.052 0.000 0.816 122 Q CB 2.418 31.169 28.738 0.022 0.000 1.387 122 Q HN 0.554 nan 8.270 nan 0.000 0.413 123 I N 2.857 123.393 120.570 -0.056 0.000 2.447 123 I HA 0.505 4.675 4.170 0.000 0.000 0.287 123 I C -1.077 175.024 176.117 -0.026 0.000 1.023 123 I CA -0.929 60.338 61.300 -0.054 0.000 1.083 123 I CB 2.043 39.984 38.000 -0.099 0.000 1.245 123 I HN 0.323 nan 8.210 nan 0.000 0.434 124 V N 4.555 124.475 119.914 0.010 0.000 2.709 124 V HA 0.697 4.817 4.120 0.000 0.000 0.308 124 V C 0.701 176.785 176.094 -0.016 0.000 1.062 124 V CA 0.231 62.532 62.300 0.001 0.000 0.901 124 V CB 1.684 33.492 31.823 -0.024 0.000 1.003 124 V HN 1.035 nan 8.190 nan 0.000 0.425 125 G N 3.859 112.633 108.800 -0.043 0.000 2.217 125 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 125 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 125 G C 0.372 175.250 174.900 -0.037 0.000 0.990 125 G CA 0.285 45.359 45.100 -0.043 0.000 0.627 125 G HN 0.663 nan 8.290 nan 0.000 0.522 126 L N 1.375 122.574 121.223 -0.039 0.000 2.783 126 L HA 0.485 4.825 4.340 0.000 0.000 0.236 126 L C 1.763 178.615 176.870 -0.030 0.000 1.225 126 L CA 0.140 54.959 54.840 -0.035 0.000 1.026 126 L CB -0.575 41.461 42.059 -0.038 0.000 1.314 126 L HN 0.931 nan 8.230 nan 0.000 0.489 127 G N 0.936 109.721 108.800 -0.025 0.000 2.601 127 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 127 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 127 G C 0.881 175.788 174.900 0.013 0.000 1.289 127 G CA 0.128 45.231 45.100 0.004 0.000 0.920 127 G HN 0.309 nan 8.290 nan 0.000 0.571 128 A N -1.119 121.745 122.820 0.073 0.000 2.019 128 A HA 0.072 4.392 4.320 0.000 0.000 0.219 128 A C 2.130 179.798 177.584 0.140 0.000 1.164 128 A CA 2.542 54.679 52.037 0.165 0.000 0.644 128 A CB -0.463 18.625 19.000 0.147 0.000 0.805 128 A HN 1.252 nan 8.150 nan 0.000 0.449 129 E N 0.269 120.497 120.200 0.047 0.000 2.209 129 E HA -0.075 4.275 4.350 0.000 0.000 0.196 129 E C 1.894 178.485 176.600 -0.015 0.000 0.993 129 E CA 1.307 57.710 56.400 0.005 0.000 0.819 129 E CB -0.759 28.932 29.700 -0.016 0.000 0.745 129 E HN 0.437 nan 8.360 nan 0.000 0.477 130 G N -0.563 108.205 108.800 -0.055 0.000 2.469 130 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 130 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 130 G C 1.230 176.046 174.900 -0.140 0.000 1.136 130 G CA 1.161 46.183 45.100 -0.130 0.000 0.759 130 G HN 0.389 nan 8.290 nan 0.000 0.562 131 Y N 0.888 121.162 120.300 -0.043 0.000 2.128 131 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 131 Y C 3.017 178.889 175.900 -0.046 0.000 1.154 131 Y CA 1.841 59.919 58.100 -0.036 0.000 1.149 131 Y CB -0.047 38.410 38.460 -0.003 0.000 0.976 131 Y HN 0.123 nan 8.280 nan 0.000 0.505 132 K N 0.028 120.472 120.400 0.073 0.000 2.025 132 K HA -0.157 4.163 4.320 0.000 0.000 0.207 132 K C 1.971 178.533 176.600 -0.064 0.000 1.049 132 K CA 1.517 57.749 56.287 -0.093 0.000 0.933 132 K CB -0.439 31.899 32.500 -0.269 0.000 0.714 132 K HN 0.282 nan 8.250 nan 0.000 0.438 133 L N 0.671 121.865 121.223 -0.048 0.000 2.042 133 L HA -0.215 4.125 4.340 0.000 0.000 0.210 133 L C 2.636 179.518 176.870 0.021 0.000 1.076 133 L CA 1.233 56.063 54.840 -0.017 0.000 0.749 133 L CB -0.702 41.339 42.059 -0.030 0.000 0.893 133 L HN 0.223 nan 8.230 nan 0.000 0.432 134 A N -0.243 122.575 122.820 -0.004 0.000 1.902 134 A HA -0.147 4.173 4.320 0.000 0.000 0.217 134 A C 2.355 179.944 177.584 0.008 0.000 1.181 134 A CA 1.789 53.827 52.037 0.001 0.000 0.623 134 A CB -0.842 18.125 19.000 -0.055 0.000 0.818 134 A HN 0.193 nan 8.150 nan 0.000 0.443 135 V N -0.017 119.905 119.914 0.014 0.000 2.407 135 V HA -0.283 3.837 4.120 0.000 0.000 0.248 135 V C 2.640 178.789 176.094 0.092 0.000 1.055 135 V CA 2.269 64.572 62.300 0.005 0.000 1.049 135 V CB -0.829 31.131 31.823 0.229 0.000 0.662 135 V HN 0.533 nan 8.190 nan 0.000 0.455 136 R N -1.075 119.523 120.500 0.162 0.000 2.073 136 R HA -0.210 4.130 4.340 0.000 0.000 0.234 136 R C 2.354 178.717 176.300 0.106 0.000 1.134 136 R CA 2.140 58.345 56.100 0.175 0.000 0.952 136 R CB -0.586 29.805 30.300 0.152 0.000 0.850 136 R HN 0.651 nan 8.270 nan 0.000 0.433 137 Y N 1.282 121.575 120.300 -0.011 0.000 2.165 137 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 137 Y C 1.871 177.743 175.900 -0.047 0.000 1.155 137 Y CA 1.226 59.311 58.100 -0.025 0.000 1.164 137 Y CB -0.248 38.184 38.460 -0.046 0.000 0.978 137 Y HN -0.077 nan 8.280 nan 0.000 0.513 138 L N 0.259 121.362 121.223 -0.200 0.000 2.043 138 L HA -0.271 4.069 4.340 0.000 0.000 0.212 138 L C 2.423 179.189 176.870 -0.173 0.000 1.075 138 L CA 1.625 56.254 54.840 -0.352 0.000 0.752 138 L CB -1.397 40.213 42.059 -0.748 0.000 0.891 138 L HN 0.390 nan 8.230 nan 0.000 0.432 139 L N -1.113 120.098 121.223 -0.020 0.000 1.961 139 L HA -0.264 4.076 4.340 0.000 0.000 0.210 139 L C 2.719 179.579 176.870 -0.017 0.000 1.072 139 L CA 1.736 56.627 54.840 0.085 0.000 0.749 139 L CB -0.886 41.246 42.059 0.121 0.000 0.889 139 L HN 0.439 nan 8.230 nan 0.000 0.432 140 S N -0.917 114.740 115.700 -0.072 0.000 2.400 140 S HA -0.218 4.252 4.470 0.000 0.000 0.234 140 S C 1.258 175.761 174.600 -0.161 0.000 1.049 140 S CA 1.045 59.187 58.200 -0.097 0.000 1.039 140 S CB -0.328 62.808 63.200 -0.107 0.000 0.856 140 S HN 0.345 nan 8.310 nan 0.000 0.465 141 Q N 0.000 119.627 119.800 -0.289 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.654 55.803 -0.248 0.000 1.022 141 Q CB 0.000 28.490 28.738 -0.413 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481