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 3lqc_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS cSSQDSTHcA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE P 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.004 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.714 31.700 0.023 0.000 0.726 3 E N -0.425 119.788 120.200 0.022 0.000 2.396 3 E HA 0.335 4.686 4.350 0.000 0.000 0.280 3 E C 0.081 176.712 176.600 0.051 0.000 1.065 3 E CA -0.873 55.545 56.400 0.029 0.000 0.831 3 E CB 0.881 30.600 29.700 0.032 0.000 1.272 3 E HN -0.160 nan 8.360 nan 0.000 0.443 4 I N 1.842 122.442 120.570 0.049 0.000 2.264 4 I HA -0.221 3.949 4.170 0.000 0.000 0.248 4 I C 2.265 178.453 176.117 0.119 0.000 1.111 4 I CA 1.905 63.243 61.300 0.064 0.000 1.382 4 I CB -0.381 37.648 38.000 0.049 0.000 1.060 4 I HN 0.687 nan 8.210 nan 0.000 0.418 5 R N 0.077 120.646 120.500 0.116 0.000 2.280 5 R HA 0.012 4.353 4.340 0.000 0.000 0.207 5 R C 1.287 177.715 176.300 0.212 0.000 1.043 5 R CA 1.087 57.276 56.100 0.148 0.000 1.006 5 R CB -0.555 29.791 30.300 0.076 0.000 0.885 5 R HN 0.394 nan 8.270 nan 0.000 0.467 6 L N 0.501 121.851 121.223 0.212 0.000 2.728 6 L HA 0.324 4.665 4.340 0.000 0.000 0.238 6 L C 0.492 177.620 176.870 0.430 0.000 1.143 6 L CA -0.329 54.672 54.840 0.269 0.000 0.937 6 L CB 0.277 42.419 42.059 0.137 0.000 1.225 6 L HN 0.109 nan 8.230 nan 0.000 0.507 7 R N 0.319 121.036 120.500 0.360 0.000 2.393 7 R HA 0.249 4.589 4.340 0.000 0.000 0.315 7 R C -0.831 175.432 176.300 -0.062 0.000 0.952 7 R CA -0.498 55.688 56.100 0.143 0.000 0.842 7 R CB 0.953 31.275 30.300 0.036 0.000 1.163 7 R HN 0.084 nan 8.270 nan 0.000 0.450 8 H N 5.081 123.819 119.070 -0.553 0.000 2.690 8 H HA 0.235 4.791 4.556 0.000 0.000 0.289 8 H C -0.899 174.187 175.328 -0.402 0.000 1.089 8 H CA -0.471 55.065 56.048 -0.854 0.000 1.299 8 H CB 1.017 29.972 29.762 -1.344 0.000 1.405 8 H HN 0.260 nan 8.280 nan 0.000 0.463 9 V N 6.702 126.307 119.914 -0.516 0.000 2.465 9 V HA 0.222 4.342 4.120 0.000 0.000 0.279 9 V C 0.279 176.122 176.094 -0.419 0.000 1.045 9 V CA -0.511 61.583 62.300 -0.344 0.000 0.938 9 V CB 1.163 32.865 31.823 -0.201 0.000 0.986 9 V HN 0.568 nan 8.190 nan 0.000 0.467 10 V N 1.724 121.475 119.914 -0.271 0.000 3.007 10 V HA 0.749 4.869 4.120 0.000 0.000 0.311 10 V C -0.285 175.743 176.094 -0.111 0.000 1.120 10 V CA -0.557 61.620 62.300 -0.206 0.000 0.980 10 V CB 2.305 34.021 31.823 -0.178 0.000 1.033 10 V HN 0.685 nan 8.190 nan 0.000 0.429 11 S N 1.496 117.147 115.700 -0.082 0.000 2.499 11 S HA 0.421 4.891 4.470 0.000 0.000 0.279 11 S C -0.102 174.479 174.600 -0.032 0.000 1.219 11 S CA -0.382 57.789 58.200 -0.048 0.000 1.062 11 S CB 0.817 63.993 63.200 -0.040 0.000 0.978 11 S HN 0.957 nan 8.310 nan 0.000 0.489 12 c N 3.654 122.241 118.600 -0.021 0.000 2.364 12 c HA 0.317 4.887 4.570 0.000 0.000 0.405 12 c C 1.910 175.997 174.090 -0.006 0.000 1.122 12 c CA -0.709 55.617 56.329 -0.006 0.000 1.601 12 c CB -1.804 40.707 42.510 0.001 0.000 1.601 12 c HN 0.965 nan 8.230 nan 0.000 0.509 13 S N 1.490 117.185 115.700 -0.008 0.000 2.380 13 S HA -0.098 4.373 4.470 0.000 0.000 0.213 13 S C 1.472 176.064 174.600 -0.014 0.000 1.037 13 S CA 1.260 59.453 58.200 -0.011 0.000 1.034 13 S CB -0.077 63.117 63.200 -0.011 0.000 1.022 13 S HN 0.710 nan 8.310 nan 0.000 0.418 14 S N 2.514 118.204 115.700 -0.016 0.000 2.738 14 S HA 0.304 4.774 4.470 0.000 0.000 0.227 14 S C -0.372 174.201 174.600 -0.045 0.000 1.311 14 S CA -0.486 57.697 58.200 -0.028 0.000 1.249 14 S CB -0.380 62.804 63.200 -0.027 0.000 1.030 14 S HN 0.513 nan 8.310 nan 0.000 0.512 15 Q N 0.264 120.044 119.800 -0.033 0.000 2.426 15 Q HA 0.405 4.745 4.340 0.000 0.000 0.278 15 Q C -1.920 174.083 176.000 0.005 0.000 1.007 15 Q CA -1.170 54.611 55.803 -0.036 0.000 0.850 15 Q CB 1.023 29.781 28.738 0.034 0.000 1.427 15 Q HN 0.189 nan 8.270 nan 0.000 0.391 16 D N 0.976 121.391 120.400 0.025 0.000 2.383 16 D HA 0.059 4.700 4.640 0.000 0.000 0.248 16 D C 1.044 177.418 176.300 0.123 0.000 1.170 16 D CA 0.186 54.229 54.000 0.071 0.000 0.977 16 D CB 0.976 41.830 40.800 0.089 0.000 1.120 16 D HN 0.668 nan 8.370 nan 0.000 0.481 17 S N 0.745 116.500 115.700 0.092 0.000 2.393 17 S HA -0.326 4.144 4.470 0.000 0.000 0.234 17 S C 1.804 176.574 174.600 0.282 0.000 1.064 17 S CA 2.115 60.378 58.200 0.104 0.000 1.088 17 S CB -1.542 61.602 63.200 -0.093 0.000 0.939 17 S HN 0.654 nan 8.310 nan 0.000 0.448 18 T N 1.197 115.946 114.554 0.324 0.000 2.684 18 T HA -0.117 4.233 4.350 0.000 0.000 0.267 18 T C 1.706 176.467 174.700 0.102 0.000 1.036 18 T CA 2.009 64.234 62.100 0.208 0.000 1.148 18 T CB -0.607 68.325 68.868 0.107 0.000 0.863 18 T HN 0.657 nan 8.240 nan 0.000 0.436 19 H N -0.646 118.462 119.070 0.063 0.000 2.395 19 H HA 0.052 4.608 4.556 0.000 0.000 0.299 19 H C 2.569 177.916 175.328 0.033 0.000 1.070 19 H CA 1.111 57.181 56.048 0.036 0.000 1.356 19 H CB -0.614 29.164 29.762 0.027 0.000 1.401 19 H HN 0.370 nan 8.280 nan 0.000 0.524 20 c N 0.351 119.047 118.600 0.161 0.000 2.432 20 c HA -0.101 4.470 4.570 0.000 0.000 0.277 20 c C 3.005 177.126 174.090 0.052 0.000 1.249 20 c CA 1.106 57.487 56.329 0.086 0.000 1.725 20 c CB -1.336 41.212 42.510 0.062 0.000 2.028 20 c HN 0.651 nan 8.230 nan 0.000 0.477 21 A N -0.011 122.856 122.820 0.077 0.000 1.858 21 A HA -0.242 4.078 4.320 0.000 0.000 0.216 21 A C 2.146 179.723 177.584 -0.011 0.000 1.190 21 A CA 2.040 54.100 52.037 0.038 0.000 0.617 21 A CB -1.070 17.997 19.000 0.112 0.000 0.827 21 A HN 0.799 nan 8.150 nan 0.000 0.443 22 E N -0.207 119.990 120.200 -0.005 0.000 2.070 22 E HA -0.263 4.087 4.350 0.000 0.000 0.197 22 E C 1.736 178.327 176.600 -0.015 0.000 1.004 22 E CA 1.595 57.980 56.400 -0.024 0.000 0.805 22 E CB -0.179 29.475 29.700 -0.077 0.000 0.744 22 E HN 0.564 nan 8.360 nan 0.000 0.451 23 N N 0.463 119.165 118.700 0.003 0.000 2.244 23 N HA -0.134 4.606 4.740 0.000 0.000 0.183 23 N C 1.824 177.337 175.510 0.005 0.000 1.016 23 N CA 0.694 53.755 53.050 0.018 0.000 0.866 23 N CB -0.312 38.200 38.487 0.041 0.000 0.980 23 N HN 0.214 nan 8.380 nan 0.000 0.430 24 L N 1.269 122.473 121.223 -0.032 0.000 2.017 24 L HA -0.011 4.329 4.340 0.000 0.000 0.208 24 L C 1.965 178.729 176.870 -0.177 0.000 1.073 24 L CA 1.397 56.186 54.840 -0.086 0.000 0.745 24 L CB -0.818 41.153 42.059 -0.148 0.000 0.894 24 L HN 0.082 nan 8.230 nan 0.000 0.432 25 L N -0.003 121.093 121.223 -0.212 0.000 2.141 25 L HA -0.174 4.166 4.340 0.000 0.000 0.209 25 L C 2.172 179.070 176.870 0.046 0.000 1.094 25 L CA 1.602 56.311 54.840 -0.218 0.000 0.763 25 L CB -0.592 41.391 42.059 -0.126 0.000 0.908 25 L HN 0.422 nan 8.230 nan 0.000 0.437 26 K N 0.050 120.477 120.400 0.046 0.000 2.410 26 K HA 0.298 4.618 4.320 0.000 0.000 0.200 26 K C 0.368 177.025 176.600 0.094 0.000 1.023 26 K CA -0.099 56.236 56.287 0.079 0.000 1.149 26 K CB 0.328 32.858 32.500 0.049 0.000 0.859 26 K HN 0.053 nan 8.250 nan 0.000 0.514 27 A N 1.403 124.297 122.820 0.124 0.000 2.331 27 A HA 0.130 4.450 4.320 0.000 0.000 0.283 27 A C 0.073 177.746 177.584 0.147 0.000 1.142 27 A CA -0.489 51.624 52.037 0.126 0.000 0.812 27 A CB 0.744 19.821 19.000 0.129 0.000 1.074 27 A HN 0.240 nan 8.150 nan 0.000 0.497 28 D N 1.214 121.673 120.400 0.099 0.000 2.117 28 D HA -0.162 4.478 4.640 0.000 0.000 0.197 28 D C 2.276 178.623 176.300 0.078 0.000 0.987 28 D CA 2.565 56.609 54.000 0.074 0.000 0.829 28 D CB 0.093 40.924 40.800 0.052 0.000 0.961 28 D HN 0.724 nan 8.370 nan 0.000 0.460 29 T N -2.092 112.527 114.554 0.107 0.000 2.720 29 T HA -0.271 4.079 4.350 0.000 0.000 0.268 29 T C 2.077 176.851 174.700 0.124 0.000 1.037 29 T CA 1.327 63.503 62.100 0.127 0.000 1.144 29 T CB -0.954 68.009 68.868 0.158 0.000 0.864 29 T HN 0.375 nan 8.240 nan 0.000 0.444 30 Y N 2.135 122.432 120.300 -0.004 0.000 2.163 30 Y HA 0.028 4.578 4.550 0.000 0.000 0.288 30 Y C 2.746 178.628 175.900 -0.030 0.000 1.136 30 Y CA 1.159 59.160 58.100 -0.166 0.000 1.147 30 Y CB -0.141 38.247 38.460 -0.119 0.000 0.987 30 Y HN 0.042 nan 8.280 nan 0.000 0.509 31 R N 0.451 120.865 120.500 -0.143 0.000 2.096 31 R HA -0.148 4.192 4.340 0.000 0.000 0.235 31 R C 2.166 178.345 176.300 -0.201 0.000 1.127 31 R CA 1.939 57.907 56.100 -0.219 0.000 0.968 31 R CB -0.198 30.080 30.300 -0.037 0.000 0.861 31 R HN 0.364 nan 8.270 nan 0.000 0.440 32 K N -0.679 119.663 120.400 -0.097 0.000 2.062 32 K HA -0.175 4.146 4.320 0.000 0.000 0.205 32 K C 1.732 178.278 176.600 -0.090 0.000 1.051 32 K CA 1.307 57.551 56.287 -0.072 0.000 0.941 32 K CB -0.193 32.303 32.500 -0.007 0.000 0.719 32 K HN 0.233 nan 8.250 nan 0.000 0.440 33 W N 2.327 123.464 121.300 -0.272 0.000 2.358 33 W HA -0.199 4.461 4.660 0.000 0.000 0.303 33 W C 2.238 178.543 176.519 -0.356 0.000 1.208 33 W CA 1.449 58.625 57.345 -0.281 0.000 1.274 33 W CB -0.009 29.233 29.460 -0.365 0.000 1.138 33 W HN -0.110 nan 8.180 nan 0.000 0.515 34 R N 1.092 121.355 120.500 -0.395 0.000 2.081 34 R HA -0.091 4.249 4.340 0.000 0.000 0.235 34 R C 2.236 178.226 176.300 -0.518 0.000 1.131 34 R CA 2.179 57.921 56.100 -0.597 0.000 0.960 34 R CB -1.327 28.574 30.300 -0.665 0.000 0.856 34 R HN 0.193 nan 8.270 nan 0.000 0.436 35 A N 0.284 122.882 122.820 -0.369 0.000 1.883 35 A HA -0.098 4.223 4.320 0.000 0.000 0.217 35 A C 2.328 179.732 177.584 -0.299 0.000 1.186 35 A CA 1.934 53.806 52.037 -0.275 0.000 0.624 35 A CB -1.126 17.763 19.000 -0.185 0.000 0.822 35 A HN 0.460 nan 8.150 nan 0.000 0.444 36 A N -1.278 121.335 122.820 -0.344 0.000 2.125 36 A HA -0.058 4.262 4.320 0.000 0.000 0.219 36 A C 1.626 178.961 177.584 -0.414 0.000 1.156 36 A CA 1.510 53.348 52.037 -0.332 0.000 0.671 36 A CB -0.138 18.677 19.000 -0.307 0.000 0.794 36 A HN 0.290 nan 8.150 nan 0.000 0.459 37 K N -0.013 120.042 120.400 -0.574 0.000 2.440 37 K HA 0.393 4.713 4.320 0.000 0.000 0.206 37 K C 0.431 176.795 176.600 -0.393 0.000 1.025 37 K CA 0.387 56.337 56.287 -0.563 0.000 1.135 37 K CB -0.408 31.548 32.500 -0.907 0.000 0.856 37 K HN 0.381 nan 8.250 nan 0.000 0.502 38 A N 0.396 123.027 122.820 -0.314 0.000 2.531 38 A HA 0.393 4.713 4.320 0.000 0.000 0.236 38 A C 1.307 178.803 177.584 -0.147 0.000 1.062 38 A CA 1.191 53.097 52.037 -0.218 0.000 0.760 38 A CB -0.278 18.621 19.000 -0.169 0.000 0.995 38 A HN 0.580 nan 8.150 nan 0.000 0.501 39 G N 0.885 109.634 108.800 -0.086 0.000 2.175 39 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 39 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 39 G C 0.047 174.936 174.900 -0.017 0.000 0.982 39 G CA 0.510 45.587 45.100 -0.038 0.000 0.641 39 G HN 0.975 nan 8.290 nan 0.000 0.527 40 E N 0.275 120.456 120.200 -0.031 0.000 2.249 40 E HA 0.664 5.014 4.350 0.000 0.000 0.280 40 E C 1.296 177.987 176.600 0.151 0.000 1.016 40 E CA -0.491 55.911 56.400 0.003 0.000 0.830 40 E CB 0.804 30.455 29.700 -0.081 0.000 1.081 40 E HN 0.233 nan 8.360 nan 0.000 0.395 41 K N 0.887 121.351 120.400 0.107 0.000 2.288 41 K HA 0.010 4.330 4.320 0.000 0.000 0.201 41 K C 0.400 177.107 176.600 0.178 0.000 1.048 41 K CA 0.844 57.183 56.287 0.087 0.000 0.956 41 K CB 0.285 32.778 32.500 -0.013 0.000 0.746 41 K HN 0.419 nan 8.250 nan 0.000 0.461 42 T N 0.123 114.811 114.554 0.224 0.000 2.982 42 T HA 0.557 4.907 4.350 0.000 0.000 0.321 42 T C -1.612 173.210 174.700 0.203 0.000 1.229 42 T CA -0.985 61.267 62.100 0.254 0.000 1.044 42 T CB 0.952 69.902 68.868 0.136 0.000 1.184 42 T HN 0.168 nan 8.240 nan 0.000 0.477 43 I N 0.930 121.638 120.570 0.231 0.000 2.969 43 I HA 0.918 5.088 4.170 0.000 0.000 0.307 43 I C -0.565 175.681 176.117 0.214 0.000 1.149 43 I CA -0.988 60.438 61.300 0.211 0.000 1.008 43 I CB 2.522 40.624 38.000 0.170 0.000 1.232 43 I HN 0.710 nan 8.210 nan 0.000 0.435 44 S N 2.729 118.561 115.700 0.220 0.000 2.599 44 S HA 0.889 5.360 4.470 0.000 0.000 0.287 44 S C -0.556 174.093 174.600 0.082 0.000 1.105 44 S CA -0.579 57.690 58.200 0.115 0.000 0.899 44 S CB 1.832 65.048 63.200 0.027 0.000 1.100 44 S HN 1.270 nan 8.310 nan 0.000 0.482 45 V N -0.877 119.048 119.914 0.019 0.000 2.715 45 V HA 0.918 5.039 4.120 0.000 0.000 0.310 45 V C -0.754 175.298 176.094 -0.070 0.000 1.054 45 V CA -0.797 61.476 62.300 -0.044 0.000 0.928 45 V CB 1.349 33.139 31.823 -0.054 0.000 1.007 45 V HN 0.798 nan 8.190 nan 0.000 0.437 46 V N 5.183 125.034 119.914 -0.104 0.000 2.448 46 V HA 0.463 4.583 4.120 0.000 0.000 0.295 46 V C -0.144 175.904 176.094 -0.077 0.000 1.025 46 V CA -0.472 61.776 62.300 -0.085 0.000 0.859 46 V CB 1.573 33.347 31.823 -0.082 0.000 0.988 46 V HN 0.818 nan 8.190 nan 0.000 0.431 47 L N 5.283 126.475 121.223 -0.052 0.000 2.257 47 L HA 0.485 4.825 4.340 0.000 0.000 0.290 47 L C 0.169 177.018 176.870 -0.034 0.000 1.044 47 L CA -0.265 54.544 54.840 -0.051 0.000 0.810 47 L CB 0.891 42.916 42.059 -0.057 0.000 1.193 47 L HN 0.617 nan 8.230 nan 0.000 0.425 48 Q N 4.847 124.627 119.800 -0.034 0.000 2.406 48 Q HA 0.413 4.753 4.340 0.000 0.000 0.242 48 Q C -0.800 175.189 176.000 -0.019 0.000 1.036 48 Q CA -0.269 55.523 55.803 -0.018 0.000 0.904 48 Q CB 1.255 29.979 28.738 -0.025 0.000 1.244 48 Q HN 0.557 nan 8.270 nan 0.000 0.478 49 L N 1.767 122.982 121.223 -0.014 0.000 2.371 49 L HA 0.150 4.490 4.340 0.000 0.000 0.272 49 L C 1.537 178.400 176.870 -0.011 0.000 1.124 49 L CA -0.142 54.690 54.840 -0.014 0.000 0.816 49 L CB 0.811 42.862 42.059 -0.014 0.000 1.129 49 L HN 0.707 nan 8.230 nan 0.000 0.448 50 E N 2.106 122.298 120.200 -0.012 0.000 2.072 50 E HA -0.080 4.271 4.350 0.000 0.000 0.190 50 E C 0.576 177.167 176.600 -0.014 0.000 0.982 50 E CA 0.986 57.378 56.400 -0.013 0.000 0.803 50 E CB 0.365 30.056 29.700 -0.014 0.000 0.755 50 E HN 0.597 nan 8.360 nan 0.000 0.453 51 K N 1.981 122.374 120.400 -0.012 0.000 2.274 51 K HA 0.202 4.522 4.320 0.000 0.000 0.262 51 K C -0.683 175.911 176.600 -0.011 0.000 0.961 51 K CA -0.444 55.835 56.287 -0.014 0.000 0.833 51 K CB 0.718 33.211 32.500 -0.012 0.000 1.102 51 K HN 0.311 nan 8.250 nan 0.000 0.436 52 E N 1.292 121.481 120.200 -0.019 0.000 2.452 52 E HA 0.139 4.489 4.350 0.000 0.000 0.261 52 E C -0.121 176.472 176.600 -0.011 0.000 0.987 52 E CA -0.087 56.302 56.400 -0.018 0.000 0.926 52 E CB 0.362 30.027 29.700 -0.059 0.000 0.934 52 E HN 0.720 nan 8.360 nan 0.000 0.452 53 E N 2.456 122.667 120.200 0.018 0.000 2.369 53 E HA 0.210 4.560 4.350 0.000 0.000 0.270 53 E C -1.043 175.601 176.600 0.073 0.000 0.909 53 E CA -1.149 55.272 56.400 0.035 0.000 0.775 53 E CB 1.432 31.158 29.700 0.043 0.000 1.270 53 E HN 0.582 nan 8.360 nan 0.000 0.445 54 Q N 2.128 121.977 119.800 0.081 0.000 2.278 54 Q HA 0.378 4.718 4.340 0.000 0.000 0.257 54 Q C -1.037 175.074 176.000 0.185 0.000 0.928 54 Q CA -0.615 55.264 55.803 0.127 0.000 0.932 54 Q CB 1.050 29.839 28.738 0.086 0.000 1.221 54 Q HN 0.585 nan 8.270 nan 0.000 0.434 55 I N 4.719 125.429 120.570 0.234 0.000 2.306 55 I HA 0.060 4.230 4.170 0.000 0.000 0.288 55 I C 1.215 177.494 176.117 0.270 0.000 1.036 55 I CA -0.439 61.013 61.300 0.254 0.000 1.221 55 I CB 0.797 38.935 38.000 0.230 0.000 1.385 55 I HN 0.825 nan 8.210 nan 0.000 0.472 56 H N 5.830 125.024 119.070 0.207 0.000 2.299 56 H HA -0.039 4.517 4.556 0.000 0.000 0.302 56 H C 0.507 175.958 175.328 0.205 0.000 1.078 56 H CA 1.480 57.639 56.048 0.185 0.000 1.323 56 H CB 0.664 30.530 29.762 0.173 0.000 1.381 56 H HN 0.631 nan 8.280 nan 0.000 0.498 57 S N -0.603 115.249 115.700 0.252 0.000 2.625 57 S HA 0.562 5.033 4.470 0.000 0.000 0.271 57 S C -1.319 173.504 174.600 0.372 0.000 1.161 57 S CA -0.836 57.497 58.200 0.222 0.000 0.820 57 S CB 2.670 65.981 63.200 0.185 0.000 1.137 57 S HN 0.031 nan 8.310 nan 0.000 0.470 58 V N 1.548 121.668 119.914 0.343 0.000 2.623 58 V HA 0.527 4.648 4.120 0.000 0.000 0.304 58 V C -1.625 174.675 176.094 0.342 0.000 1.054 58 V CA -0.659 61.794 62.300 0.256 0.000 0.882 58 V CB 1.873 33.813 31.823 0.194 0.000 1.002 58 V HN 0.951 nan 8.190 nan 0.000 0.424 59 D N 4.676 125.210 120.400 0.223 0.000 2.217 59 D HA 0.670 5.310 4.640 0.000 0.000 0.243 59 D C -0.566 175.893 176.300 0.265 0.000 1.054 59 D CA -0.053 54.140 54.000 0.323 0.000 0.838 59 D CB 2.571 43.590 40.800 0.366 0.000 1.162 59 D HN 0.353 nan 8.370 nan 0.000 0.472 60 I N 0.859 121.599 120.570 0.284 0.000 2.466 60 I HA 0.411 4.581 4.170 0.000 0.000 0.289 60 I C 0.373 176.285 176.117 -0.343 0.000 1.026 60 I CA -0.887 60.405 61.300 -0.013 0.000 1.078 60 I CB 2.358 40.439 38.000 0.135 0.000 1.249 60 I HN 0.291 nan 8.210 nan 0.000 0.429 61 G N 4.046 112.127 108.800 -1.198 0.000 2.468 61 G HA2 0.261 4.221 3.960 0.000 0.000 0.315 61 G HA3 0.261 4.221 3.960 0.000 0.000 0.315 61 G C -0.591 173.907 174.900 -0.670 0.000 1.203 61 G CA -0.399 43.916 45.100 -1.307 0.000 0.962 61 G HN 0.572 nan 8.290 nan 0.000 0.476 62 N N 1.009 119.485 118.700 -0.374 0.000 2.482 62 N HA 0.200 4.940 4.740 0.000 0.000 0.260 62 N C -0.606 174.807 175.510 -0.162 0.000 1.236 62 N CA -0.180 52.676 53.050 -0.323 0.000 0.938 62 N CB 1.576 39.957 38.487 -0.176 0.000 1.128 62 N HN 0.379 nan 8.380 nan 0.000 0.448 63 D N 1.069 121.407 120.400 -0.104 0.000 2.772 63 D HA 0.350 4.990 4.640 0.000 0.000 0.326 63 D C 0.296 176.624 176.300 0.047 0.000 1.207 63 D CA 0.286 54.278 54.000 -0.013 0.000 0.777 63 D CB -0.674 40.131 40.800 0.007 0.000 1.169 63 D HN 0.740 nan 8.370 nan 0.000 0.506 64 G N 0.598 109.416 108.800 0.030 0.000 2.157 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 64 G C 0.431 175.323 174.900 -0.012 0.000 0.982 64 G CA 0.107 45.236 45.100 0.048 0.000 0.650 64 G HN 0.440 nan 8.290 nan 0.000 0.527 65 S N -0.047 115.626 115.700 -0.045 0.000 2.584 65 S HA 0.648 5.118 4.470 0.000 0.000 0.273 65 S C 1.535 176.003 174.600 -0.220 0.000 1.311 65 S CA 0.389 58.476 58.200 -0.188 0.000 1.034 65 S CB 1.656 64.795 63.200 -0.102 0.000 0.939 65 S HN 1.235 nan 8.310 nan 0.000 0.513 66 A N 2.254 124.817 122.820 -0.427 0.000 1.903 66 A HA 0.345 4.665 4.320 0.000 0.000 0.213 66 A C 0.015 177.298 177.584 -0.501 0.000 1.185 66 A CA 0.909 52.607 52.037 -0.565 0.000 0.628 66 A CB -0.117 18.307 19.000 -0.959 0.000 0.830 66 A HN 0.604 nan 8.150 nan 0.000 0.446 67 F N -1.886 118.104 119.950 0.068 0.000 2.576 67 F HA 0.654 5.181 4.527 0.000 0.000 0.313 67 F C -0.493 175.355 175.800 0.081 0.000 1.078 67 F CA -1.552 56.529 58.000 0.136 0.000 0.921 67 F CB 1.916 40.957 39.000 0.069 0.000 1.232 67 F HN -0.182 nan 8.300 nan 0.000 0.459 68 V N 0.953 121.066 119.914 0.331 0.000 2.709 68 V HA 0.559 4.679 4.120 0.000 0.000 0.308 68 V C -0.918 175.234 176.094 0.097 0.000 1.062 68 V CA -0.853 61.512 62.300 0.108 0.000 0.901 68 V CB 2.053 33.799 31.823 -0.128 0.000 1.003 68 V HN 0.830 nan 8.190 nan 0.000 0.425 69 E N 2.476 122.695 120.200 0.031 0.000 2.293 69 E HA 0.737 5.087 4.350 0.000 0.000 0.270 69 E C -2.078 174.502 176.600 -0.033 0.000 0.879 69 E CA -0.550 55.841 56.400 -0.015 0.000 0.756 69 E CB 2.651 32.345 29.700 -0.011 0.000 1.208 69 E HN 0.452 nan 8.360 nan 0.000 0.428 70 V N 4.954 124.835 119.914 -0.054 0.000 2.444 70 V HA 0.414 4.534 4.120 0.000 0.000 0.294 70 V C -0.652 175.398 176.094 -0.072 0.000 1.022 70 V CA -0.635 61.646 62.300 -0.032 0.000 0.850 70 V CB 1.125 32.968 31.823 0.033 0.000 0.992 70 V HN 0.547 nan 8.190 nan 0.000 0.426 71 L N 5.570 126.744 121.223 -0.083 0.000 2.319 71 L HA 0.898 5.238 4.340 0.000 0.000 0.267 71 L C -0.203 176.607 176.870 -0.100 0.000 1.011 71 L CA -0.760 54.023 54.840 -0.096 0.000 0.818 71 L CB 2.097 44.129 42.059 -0.045 0.000 1.316 71 L HN 0.554 nan 8.230 nan 0.000 0.432 72 V N -2.038 117.706 119.914 -0.283 0.000 2.962 72 V HA 1.090 5.210 4.120 0.000 0.000 0.313 72 V C -0.200 175.541 176.094 -0.589 0.000 1.099 72 V CA -0.446 61.536 62.300 -0.529 0.000 0.971 72 V CB 1.446 32.444 31.823 -1.374 0.000 1.028 72 V HN 0.865 nan 8.190 nan 0.000 0.430 73 G N 0.052 108.643 108.800 -0.348 0.000 2.690 73 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 73 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 73 G C -1.482 173.505 174.900 0.145 0.000 1.403 73 G CA -0.523 44.344 45.100 -0.388 0.000 0.864 73 G HN 0.961 nan 8.290 nan 0.000 0.480 74 S N -0.782 114.971 115.700 0.088 0.000 2.596 74 S HA 0.461 4.931 4.470 0.000 0.000 0.318 74 S C 1.412 175.993 174.600 -0.030 0.000 1.097 74 S CA 0.098 58.335 58.200 0.060 0.000 1.080 74 S CB 1.232 64.441 63.200 0.015 0.000 0.991 74 S HN 1.168 nan 8.310 nan 0.000 0.471 75 S N 4.268 119.952 115.700 -0.027 0.000 2.383 75 S HA 0.101 4.571 4.470 0.000 0.000 0.227 75 S C 1.056 175.639 174.600 -0.027 0.000 1.026 75 S CA 0.498 58.680 58.200 -0.029 0.000 0.981 75 S CB -0.552 62.639 63.200 -0.015 0.000 0.818 75 S HN 1.000 nan 8.310 nan 0.000 0.472 76 A N 1.150 123.951 122.820 -0.031 0.000 2.566 76 A HA 0.473 4.793 4.320 0.000 0.000 0.245 76 A C 1.560 179.127 177.584 -0.028 0.000 1.056 76 A CA 0.399 52.417 52.037 -0.031 0.000 0.757 76 A CB -1.235 17.741 19.000 -0.039 0.000 0.979 76 A HN 1.709 nan 8.150 nan 0.000 0.508 77 G N 1.315 110.102 108.800 -0.022 0.000 2.241 77 G HA2 0.301 4.261 3.960 0.000 0.000 0.244 77 G HA3 0.301 4.261 3.960 0.000 0.000 0.244 77 G C 1.570 176.462 174.900 -0.013 0.000 0.998 77 G CA 0.656 45.746 45.100 -0.017 0.000 0.621 77 G HN 3.198 nan 8.290 nan 0.000 0.519 78 G N -1.387 107.404 108.800 -0.015 0.000 2.570 78 G HA2 0.550 4.510 3.960 0.000 0.000 0.686 78 G HA3 0.550 4.510 3.960 0.000 0.000 0.686 78 G C -0.316 174.573 174.900 -0.018 0.000 1.257 78 G CA 0.948 46.043 45.100 -0.009 0.000 0.846 78 G HN 2.503 nan 8.290 nan 0.000 0.627 79 A N 0.096 122.911 122.820 -0.008 0.000 2.626 79 A HA 0.869 5.189 4.320 0.000 0.000 0.293 79 A C 0.517 178.135 177.584 0.057 0.000 1.111 79 A CA 0.904 52.924 52.037 -0.029 0.000 0.874 79 A CB 0.516 19.435 19.000 -0.134 0.000 1.451 79 A HN 2.422 nan 8.150 nan 0.000 0.396 80 G N 0.282 109.124 108.800 0.071 0.000 2.588 80 G HA2 0.447 4.407 3.960 0.000 0.000 0.281 80 G HA3 0.447 4.407 3.960 0.000 0.000 0.281 80 G C 0.518 175.544 174.900 0.209 0.000 1.236 80 G CA -0.062 45.107 45.100 0.115 0.000 0.969 80 G HN 0.707 nan 8.290 nan 0.000 0.504 81 E N -0.619 119.680 120.200 0.165 0.000 2.085 81 E HA -0.181 4.169 4.350 0.000 0.000 0.194 81 E C 2.522 179.232 176.600 0.183 0.000 0.994 81 E CA 1.473 57.967 56.400 0.157 0.000 0.801 81 E CB 0.009 29.738 29.700 0.048 0.000 0.743 81 E HN 0.568 nan 8.360 nan 0.000 0.453 82 Q N 0.229 120.100 119.800 0.118 0.000 2.369 82 Q HA -0.110 4.231 4.340 0.000 0.000 0.206 82 Q C 0.968 177.023 176.000 0.091 0.000 0.963 82 Q CA 0.680 56.535 55.803 0.087 0.000 0.894 82 Q CB 0.230 29.000 28.738 0.053 0.000 0.965 82 Q HN 0.299 nan 8.270 nan 0.000 0.475 83 D N -0.331 120.127 120.400 0.097 0.000 2.349 83 D HA -0.044 4.596 4.640 0.000 0.000 0.224 83 D C -0.292 175.993 176.300 -0.025 0.000 1.029 83 D CA 0.423 54.440 54.000 0.028 0.000 0.879 83 D CB 0.079 40.870 40.800 -0.015 0.000 0.906 83 D HN 0.169 nan 8.370 nan 0.000 0.528 84 Y N 1.262 121.545 120.300 -0.028 0.000 2.425 84 Y HA 0.172 4.722 4.550 0.000 0.000 0.331 84 Y C 0.965 176.792 175.900 -0.122 0.000 1.157 84 Y CA 0.008 58.054 58.100 -0.090 0.000 1.372 84 Y CB 0.691 39.092 38.460 -0.099 0.000 1.253 84 Y HN -0.287 nan 8.280 nan 0.000 0.536 85 E N 1.307 121.428 120.200 -0.131 0.000 2.191 85 E HA 0.401 4.751 4.350 0.000 0.000 0.274 85 E C -1.305 175.176 176.600 -0.197 0.000 0.948 85 E CA -0.671 55.629 56.400 -0.167 0.000 0.802 85 E CB 1.272 30.814 29.700 -0.263 0.000 1.137 85 E HN 0.346 nan 8.360 nan 0.000 0.397 86 V N 5.647 125.493 119.914 -0.112 0.000 2.521 86 V HA -0.000 4.120 4.120 0.000 0.000 0.286 86 V C 0.981 176.994 176.094 -0.134 0.000 1.034 86 V CA 0.162 62.399 62.300 -0.106 0.000 1.045 86 V CB 0.862 32.649 31.823 -0.061 0.000 0.974 86 V HN 0.699 nan 8.190 nan 0.000 0.480 87 L N 5.592 126.724 121.223 -0.152 0.000 2.265 87 L HA 0.414 4.754 4.340 0.000 0.000 0.195 87 L C 0.556 177.386 176.870 -0.067 0.000 1.083 87 L CA 1.206 55.975 54.840 -0.118 0.000 0.798 87 L CB 0.165 42.137 42.059 -0.145 0.000 0.989 87 L HN 0.539 nan 8.230 nan 0.000 0.472 88 L N 1.296 122.467 121.223 -0.087 0.000 2.298 88 L HA 0.440 4.780 4.340 0.000 0.000 0.284 88 L C -0.328 176.469 176.870 -0.122 0.000 1.013 88 L CA -0.945 53.814 54.840 -0.136 0.000 0.824 88 L CB 0.932 42.836 42.059 -0.260 0.000 1.221 88 L HN 0.096 nan 8.230 nan 0.000 0.418 89 V N 1.961 121.821 119.914 -0.091 0.000 2.901 89 V HA 0.172 4.292 4.120 0.000 0.000 0.307 89 V C 0.678 176.735 176.094 -0.062 0.000 1.084 89 V CA -0.371 61.891 62.300 -0.063 0.000 1.184 89 V CB -0.362 31.440 31.823 -0.036 0.000 0.941 89 V HN 0.875 nan 8.190 nan 0.000 0.493 90 T N 4.647 119.173 114.554 -0.047 0.000 2.778 90 T HA 0.171 4.521 4.350 0.000 0.000 0.282 90 T C 0.394 175.103 174.700 0.015 0.000 0.983 90 T CA 0.539 62.627 62.100 -0.020 0.000 1.193 90 T CB -0.342 68.480 68.868 -0.077 0.000 0.938 90 T HN 0.972 nan 8.240 nan 0.000 0.523 91 S N 2.299 118.077 115.700 0.130 0.000 2.536 91 S HA 0.535 5.005 4.470 0.000 0.000 0.298 91 S C 0.075 174.888 174.600 0.355 0.000 1.083 91 S CA -0.868 57.441 58.200 0.182 0.000 0.995 91 S CB 1.909 65.199 63.200 0.151 0.000 1.058 91 S HN 0.709 nan 8.310 nan 0.000 0.488 92 S N 0.812 116.645 115.700 0.222 0.000 2.548 92 S HA 0.498 4.968 4.470 0.000 0.000 0.277 92 S C -0.369 174.224 174.600 -0.011 0.000 1.315 92 S CA -0.249 58.122 58.200 0.284 0.000 1.050 92 S CB -0.108 63.209 63.200 0.195 0.000 0.918 92 S HN 0.613 nan 8.310 nan 0.000 0.497 93 F N 2.269 122.286 119.950 0.111 0.000 2.856 93 F HA 0.482 5.009 4.527 0.000 0.000 0.338 93 F C 0.457 176.253 175.800 -0.006 0.000 1.005 93 F CA -0.250 57.777 58.000 0.045 0.000 1.155 93 F CB 0.579 39.594 39.000 0.025 0.000 1.010 93 F HN 0.374 nan 8.300 nan 0.000 0.587 94 M N -0.207 119.457 119.600 0.107 0.000 2.484 94 M HA 0.329 4.809 4.480 0.000 0.000 0.289 94 M C -0.354 175.932 176.300 -0.024 0.000 1.206 94 M CA -0.835 54.474 55.300 0.016 0.000 0.892 94 M CB 2.390 34.978 32.600 -0.019 0.000 1.712 94 M HN -0.068 nan 8.290 nan 0.000 0.462 95 S N 0.579 116.256 115.700 -0.038 0.000 2.645 95 S HA 0.440 4.911 4.470 0.000 0.000 0.266 95 S C -2.285 172.195 174.600 -0.199 0.000 1.258 95 S CA -1.013 57.138 58.200 -0.081 0.000 0.990 95 S CB 0.629 63.785 63.200 -0.072 0.000 0.967 95 S HN 0.440 nan 8.310 nan 0.000 0.556 96 P HA -0.075 nan 4.420 nan 0.000 0.215 96 P C 1.517 178.610 177.300 -0.344 0.000 1.153 96 P CA 1.497 64.131 63.100 -0.776 0.000 0.853 96 P CB -0.194 30.924 31.700 -0.970 0.000 0.788 97 S N 0.016 115.585 115.700 -0.217 0.000 2.353 97 S HA -0.221 4.249 4.470 0.000 0.000 0.222 97 S C 1.846 176.395 174.600 -0.085 0.000 1.035 97 S CA 1.492 59.619 58.200 -0.122 0.000 1.025 97 S CB -1.115 62.032 63.200 -0.087 0.000 0.902 97 S HN 0.328 nan 8.310 nan 0.000 0.440 98 E N 1.193 121.347 120.200 -0.077 0.000 2.085 98 E HA -0.100 4.250 4.350 0.000 0.000 0.194 98 E C 2.362 178.938 176.600 -0.039 0.000 0.994 98 E CA 1.284 57.656 56.400 -0.046 0.000 0.801 98 E CB -0.201 29.478 29.700 -0.034 0.000 0.743 98 E HN 0.344 nan 8.360 nan 0.000 0.453 99 S N 0.476 116.145 115.700 -0.052 0.000 2.365 99 S HA -0.183 4.287 4.470 0.000 0.000 0.225 99 S C 1.848 176.444 174.600 -0.006 0.000 1.039 99 S CA 1.156 59.343 58.200 -0.021 0.000 1.033 99 S CB -0.167 63.059 63.200 0.044 0.000 0.887 99 S HN 0.224 nan 8.310 nan 0.000 0.447 100 R N 0.963 121.452 120.500 -0.017 0.000 2.115 100 R HA -0.011 4.329 4.340 0.000 0.000 0.226 100 R C 2.520 178.815 176.300 -0.009 0.000 1.100 100 R CA 1.482 57.578 56.100 -0.006 0.000 0.980 100 R CB -0.283 30.006 30.300 -0.018 0.000 0.875 100 R HN 0.530 nan 8.270 nan 0.000 0.445 101 S N -1.089 114.601 115.700 -0.017 0.000 2.548 101 S HA 0.107 4.577 4.470 0.000 0.000 0.215 101 S C 1.380 175.977 174.600 -0.005 0.000 0.976 101 S CA 0.374 58.568 58.200 -0.012 0.000 0.908 101 S CB 0.776 63.966 63.200 -0.016 0.000 0.781 101 S HN 0.464 nan 8.310 nan 0.000 0.519 102 G N 0.971 109.769 108.800 -0.003 0.000 2.153 102 G HA2 -0.259 3.702 3.960 0.000 0.000 0.252 102 G HA3 -0.259 3.702 3.960 0.000 0.000 0.252 102 G C 0.052 174.954 174.900 0.004 0.000 0.994 102 G CA 0.293 45.395 45.100 0.004 0.000 0.698 102 G HN 0.690 nan 8.290 nan 0.000 0.521 103 S N 1.021 116.720 115.700 -0.001 0.000 2.545 103 S HA 0.487 4.958 4.470 0.000 0.000 0.275 103 S C 0.719 175.323 174.600 0.007 0.000 1.299 103 S CA -0.054 58.147 58.200 0.001 0.000 1.048 103 S CB 0.955 64.152 63.200 -0.005 0.000 0.938 103 S HN 0.612 nan 8.310 nan 0.000 0.496 104 N N 1.084 119.792 118.700 0.014 0.000 2.696 104 N HA -0.117 4.623 4.740 0.000 0.000 0.256 104 N C -2.482 173.049 175.510 0.035 0.000 1.031 104 N CA 0.247 53.311 53.050 0.024 0.000 0.730 104 N CB -1.179 37.320 38.487 0.020 0.000 0.894 104 N HN 0.425 nan 8.380 nan 0.000 0.544 105 P HA 0.025 nan 4.420 nan 0.000 0.236 105 P C 0.043 177.367 177.300 0.040 0.000 1.177 105 P CA 0.948 64.068 63.100 0.033 0.000 0.773 105 P CB 0.223 31.939 31.700 0.028 0.000 0.878 106 N N -0.624 118.105 118.700 0.048 0.000 2.401 106 N HA 0.154 4.894 4.740 0.000 0.000 0.264 106 N C -0.097 175.456 175.510 0.072 0.000 1.238 106 N CA -0.438 52.638 53.050 0.043 0.000 0.889 106 N CB 0.228 38.742 38.487 0.043 0.000 1.196 106 N HN -0.073 nan 8.380 nan 0.000 0.511 107 R N 0.629 121.203 120.500 0.124 0.000 2.640 107 R HA 0.144 4.484 4.340 0.000 0.000 0.270 107 R C -0.389 176.032 176.300 0.202 0.000 1.024 107 R CA 0.266 56.461 56.100 0.157 0.000 1.085 107 R CB 0.718 31.121 30.300 0.172 0.000 0.963 107 R HN -0.044 nan 8.270 nan 0.000 0.426 108 V N 4.322 124.326 119.914 0.150 0.000 2.459 108 V HA 0.423 4.543 4.120 0.000 0.000 0.295 108 V C 0.069 176.240 176.094 0.129 0.000 1.029 108 V CA -0.686 61.717 62.300 0.170 0.000 0.874 108 V CB 1.679 33.629 31.823 0.212 0.000 0.985 108 V HN 0.721 nan 8.190 nan 0.000 0.438 109 R N 4.840 125.449 120.500 0.181 0.000 2.628 109 R HA 0.685 5.025 4.340 0.000 0.000 0.288 109 R C -1.176 175.019 176.300 -0.175 0.000 0.980 109 R CA -0.852 55.169 56.100 -0.132 0.000 0.891 109 R CB 2.138 32.209 30.300 -0.383 0.000 1.188 109 R HN 0.507 nan 8.270 nan 0.000 0.450 110 M N 3.156 122.554 119.600 -0.335 0.000 2.300 110 M HA 0.406 4.886 4.480 0.000 0.000 0.348 110 M C -0.905 175.119 176.300 -0.460 0.000 1.151 110 M CA -0.346 54.852 55.300 -0.170 0.000 1.046 110 M CB 0.574 33.144 32.600 -0.049 0.000 1.647 110 M HN 0.464 nan 8.290 nan 0.000 0.451 111 F N 0.995 121.000 119.950 0.091 0.000 2.434 111 F HA 0.551 5.078 4.527 0.000 0.000 0.367 111 F C 1.000 176.828 175.800 0.047 0.000 1.093 111 F CA -0.827 57.211 58.000 0.063 0.000 1.085 111 F CB 0.917 39.961 39.000 0.074 0.000 1.322 111 F HN 0.699 nan 8.300 nan 0.000 0.452 112 G N 2.272 111.140 108.800 0.115 0.000 2.611 112 G HA2 0.267 4.227 3.960 0.000 0.000 0.273 112 G HA3 0.267 4.227 3.960 0.000 0.000 0.273 112 G C -1.703 173.184 174.900 -0.022 0.000 1.305 112 G CA -1.239 43.876 45.100 0.026 0.000 1.010 112 G HN 0.319 nan 8.290 nan 0.000 0.509 113 P HA -0.136 nan 4.420 nan 0.000 0.217 113 P C 1.194 178.482 177.300 -0.019 0.000 1.148 113 P CA 1.532 64.548 63.100 -0.140 0.000 0.834 113 P CB 0.205 31.803 31.700 -0.171 0.000 0.783 114 D N -0.426 119.975 120.400 0.001 0.000 2.178 114 D HA -0.150 4.490 4.640 0.000 0.000 0.201 114 D C 1.394 177.724 176.300 0.051 0.000 0.980 114 D CA 1.205 55.221 54.000 0.026 0.000 0.842 114 D CB -0.189 40.625 40.800 0.023 0.000 0.948 114 D HN 0.101 nan 8.370 nan 0.000 0.472 115 K N -0.660 119.792 120.400 0.086 0.000 2.358 115 K HA 0.180 4.501 4.320 0.000 0.000 0.197 115 K C 0.307 176.988 176.600 0.135 0.000 1.025 115 K CA -0.116 56.257 56.287 0.143 0.000 1.104 115 K CB 1.133 33.782 32.500 0.249 0.000 0.855 115 K HN 0.218 nan 8.250 nan 0.000 0.531 116 L N 1.252 122.530 121.223 0.091 0.000 2.387 116 L HA 0.263 4.603 4.340 0.000 0.000 0.266 116 L C 0.294 177.189 176.870 0.042 0.000 1.059 116 L CA -1.099 53.775 54.840 0.057 0.000 0.801 116 L CB 1.428 43.523 42.059 0.060 0.000 1.223 116 L HN -0.261 nan 8.230 nan 0.000 0.456 117 V N 2.107 122.037 119.914 0.027 0.000 2.446 117 V HA 0.054 4.174 4.120 0.000 0.000 0.276 117 V C 1.506 177.632 176.094 0.053 0.000 1.030 117 V CA 0.510 62.828 62.300 0.031 0.000 1.033 117 V CB 0.485 32.316 31.823 0.014 0.000 0.993 117 V HN 0.979 nan 8.190 nan 0.000 0.477 118 R N 4.913 125.445 120.500 0.053 0.000 2.080 118 R HA -0.146 4.194 4.340 0.000 0.000 0.236 118 R C 2.386 178.737 176.300 0.086 0.000 1.137 118 R CA 2.082 58.220 56.100 0.063 0.000 0.943 118 R CB -1.349 28.981 30.300 0.050 0.000 0.846 118 R HN 0.985 nan 8.270 nan 0.000 0.431 119 A N 0.634 123.503 122.820 0.082 0.000 1.958 119 A HA 0.088 4.408 4.320 0.000 0.000 0.221 119 A C 2.780 180.468 177.584 0.173 0.000 1.178 119 A CA 2.522 54.620 52.037 0.102 0.000 0.642 119 A CB -0.827 18.224 19.000 0.086 0.000 0.816 119 A HN 1.083 nan 8.150 nan 0.000 0.453 120 A N -0.726 122.205 122.820 0.185 0.000 1.903 120 A HA 0.374 4.694 4.320 0.000 0.000 0.213 120 A C 2.414 180.230 177.584 0.386 0.000 1.185 120 A CA 1.479 53.699 52.037 0.305 0.000 0.628 120 A CB -0.872 18.170 19.000 0.070 0.000 0.830 120 A HN 1.095 nan 8.150 nan 0.000 0.446 121 A N -0.515 122.436 122.820 0.219 0.000 2.121 121 A HA -0.062 4.258 4.320 0.000 0.000 0.218 121 A C 1.787 179.496 177.584 0.207 0.000 1.154 121 A CA 1.767 53.931 52.037 0.211 0.000 0.679 121 A CB -0.345 18.729 19.000 0.123 0.000 0.795 121 A HN 0.536 nan 8.150 nan 0.000 0.458 122 E N -0.053 120.253 120.200 0.176 0.000 2.285 122 E HA 0.023 4.373 4.350 0.000 0.000 0.194 122 E C 0.742 177.377 176.600 0.058 0.000 0.997 122 E CA 0.616 57.080 56.400 0.106 0.000 0.845 122 E CB 0.108 29.854 29.700 0.077 0.000 0.782 122 E HN 0.573 nan 8.360 nan 0.000 0.491 123 K N -0.164 120.281 120.400 0.074 0.000 2.209 123 K HA 0.443 4.763 4.320 0.000 0.000 0.238 123 K C -0.187 176.152 176.600 -0.434 0.000 1.028 123 K CA -0.640 55.501 56.287 -0.245 0.000 0.935 123 K CB 1.059 33.256 32.500 -0.505 0.000 1.162 123 K HN -0.130 nan 8.250 nan 0.000 0.485 124 R N -0.032 120.007 120.500 -0.768 0.000 2.732 124 R HA 0.439 4.779 4.340 0.000 0.000 0.278 124 R C -1.213 174.545 176.300 -0.903 0.000 0.976 124 R CA -0.716 55.037 56.100 -0.579 0.000 0.963 124 R CB 1.204 31.335 30.300 -0.281 0.000 1.150 124 R HN 0.515 nan 8.270 nan 0.000 0.478 125 W N 0.550 121.820 121.300 -0.050 0.000 3.217 125 W HA 0.203 4.864 4.660 0.000 0.000 0.323 125 W C -0.192 176.281 176.519 -0.077 0.000 1.216 125 W CA -0.609 56.693 57.345 -0.072 0.000 1.194 125 W CB 1.337 30.751 29.460 -0.077 0.000 1.397 125 W HN 0.651 nan 8.180 nan 0.000 0.537 126 D N -0.115 120.377 120.400 0.152 0.000 2.503 126 D HA 0.154 4.794 4.640 0.000 0.000 0.218 126 D C 0.163 176.494 176.300 0.051 0.000 1.183 126 D CA -0.134 53.903 54.000 0.061 0.000 0.827 126 D CB 0.341 41.151 40.800 0.017 0.000 1.034 126 D HN 0.042 nan 8.370 nan 0.000 0.510 127 R N 0.654 121.203 120.500 0.082 0.000 2.476 127 R HA 0.541 4.881 4.340 0.000 0.000 0.305 127 R C -1.128 175.220 176.300 0.079 0.000 0.965 127 R CA -0.779 55.372 56.100 0.085 0.000 0.867 127 R CB 2.408 32.765 30.300 0.096 0.000 1.176 127 R HN -0.097 nan 8.270 nan 0.000 0.447 128 V N 3.126 123.048 119.914 0.012 0.000 2.407 128 V HA 0.391 4.511 4.120 0.000 0.000 0.291 128 V C 0.068 176.140 176.094 -0.037 0.000 1.018 128 V CA -0.877 61.373 62.300 -0.084 0.000 0.842 128 V CB 1.986 33.617 31.823 -0.320 0.000 0.996 128 V HN 0.529 nan 8.190 nan 0.000 0.426 129 K N 4.849 125.223 120.400 -0.043 0.000 2.307 129 K HA 0.679 5.000 4.320 0.000 0.000 0.263 129 K C -1.409 175.151 176.600 -0.067 0.000 0.973 129 K CA -0.656 55.558 56.287 -0.121 0.000 0.846 129 K CB 1.176 33.460 32.500 -0.360 0.000 1.100 129 K HN 0.579 nan 8.250 nan 0.000 0.438 130 I N 4.751 125.307 120.570 -0.023 0.000 2.330 130 I HA 0.186 4.356 4.170 0.000 0.000 0.289 130 I C -0.725 175.396 176.117 0.006 0.000 1.001 130 I CA -0.664 60.643 61.300 0.011 0.000 1.193 130 I CB 1.789 39.820 38.000 0.052 0.000 1.345 130 I HN 0.229 nan 8.210 nan 0.000 0.461 131 V N 5.459 125.378 119.914 0.007 0.000 2.370 131 V HA 0.353 4.473 4.120 0.000 0.000 0.283 131 V C -0.382 175.758 176.094 0.077 0.000 1.023 131 V CA -0.544 61.780 62.300 0.040 0.000 0.857 131 V CB 1.289 33.124 31.823 0.019 0.000 0.985 131 V HN 0.779 nan 8.190 nan 0.000 0.443 132 C N 3.852 123.234 119.300 0.136 0.000 2.281 132 C HA 0.668 5.128 4.460 0.000 0.000 0.325 132 C C 0.710 175.844 174.990 0.241 0.000 1.282 132 C CA -0.409 58.718 59.018 0.182 0.000 1.640 132 C CB 0.522 28.421 27.740 0.265 0.000 2.288 132 C HN 0.870 nan 8.230 nan 0.000 0.507 133 S N 2.167 117.922 115.700 0.092 0.000 2.473 133 S HA 0.608 5.078 4.470 0.000 0.000 0.307 133 S C -0.462 173.861 174.600 -0.462 0.000 1.094 133 S CA -0.271 57.916 58.200 -0.021 0.000 1.070 133 S CB 1.439 64.762 63.200 0.205 0.000 1.019 133 S HN 0.740 nan 8.310 nan 0.000 0.480 134 Q N 2.867 122.216 119.800 -0.753 0.000 3.761 134 Q HA 0.353 4.694 4.340 0.000 0.000 0.206 134 Q C -2.614 172.963 176.000 -0.704 0.000 0.900 134 Q CA -1.535 53.651 55.803 -1.029 0.000 0.737 134 Q CB 0.907 28.469 28.738 -1.960 0.000 1.454 134 Q HN 0.244 nan 8.270 nan 0.000 0.448 135 P HA -0.008 nan 4.420 nan 0.000 0.233 135 P C 0.014 176.997 177.300 -0.529 0.000 1.167 135 P CA 0.863 63.603 63.100 -0.601 0.000 0.770 135 P CB 0.145 31.394 31.700 -0.753 0.000 0.837 136 Y N -1.723 118.483 120.300 -0.156 0.000 2.478 136 Y HA 0.325 4.876 4.550 0.000 0.000 0.261 136 Y C 1.430 177.272 175.900 -0.096 0.000 1.127 136 Y CA 0.029 58.063 58.100 -0.110 0.000 1.288 136 Y CB -0.092 38.294 38.460 -0.124 0.000 1.084 136 Y HN -0.127 nan 8.280 nan 0.000 0.530 137 S N -0.131 115.546 115.700 -0.039 0.000 2.472 137 S HA 0.243 4.713 4.470 0.000 0.000 0.191 137 S C 0.803 175.418 174.600 0.025 0.000 1.244 137 S CA -0.504 57.692 58.200 -0.007 0.000 1.227 137 S CB -0.229 62.966 63.200 -0.010 0.000 1.381 137 S HN 0.213 nan 8.310 nan 0.000 0.394 138 K N 0.585 121.000 120.400 0.025 0.000 2.127 138 K HA -0.144 4.176 4.320 0.000 0.000 0.208 138 K C 0.710 177.390 176.600 0.133 0.000 1.047 138 K CA 1.758 58.105 56.287 0.099 0.000 0.927 138 K CB -0.022 32.500 32.500 0.037 0.000 0.716 138 K HN 0.395 nan 8.250 nan 0.000 0.450 139 D N 0.375 120.819 120.400 0.073 0.000 2.347 139 D HA -0.032 4.608 4.640 0.000 0.000 0.213 139 D C 0.470 176.792 176.300 0.037 0.000 0.985 139 D CA 0.362 54.382 54.000 0.033 0.000 0.879 139 D CB 0.069 40.875 40.800 0.010 0.000 0.919 139 D HN 0.169 nan 8.370 nan 0.000 0.526 140 S N 0.844 116.606 115.700 0.103 0.000 2.592 140 S HA 0.309 4.779 4.470 0.000 0.000 0.271 140 S C -2.377 172.259 174.600 0.061 0.000 1.326 140 S CA -1.094 57.165 58.200 0.099 0.000 1.024 140 S CB 1.478 64.763 63.200 0.141 0.000 0.921 140 S HN -0.149 nan 8.310 nan 0.000 0.527 141 P HA 0.232 nan 4.420 nan 0.000 0.226 141 P C -0.270 176.934 177.300 -0.160 0.000 1.758 141 P CA -0.656 62.346 63.100 -0.163 0.000 0.896 141 P CB -1.058 30.571 31.700 -0.119 0.000 1.784 142 F N -0.438 119.486 119.950 -0.043 0.000 2.490 142 F HA 0.594 5.121 4.527 0.000 0.000 0.336 142 F C 0.909 176.707 175.800 -0.003 0.000 1.178 142 F CA 0.038 58.019 58.000 -0.031 0.000 1.301 142 F CB -0.050 38.920 39.000 -0.049 0.000 1.175 142 F HN 0.237 nan 8.300 nan 0.000 0.593 143 G N 1.577 110.512 108.800 0.225 0.000 2.586 143 G HA2 0.354 4.314 3.960 0.000 0.000 0.105 143 G HA3 0.354 4.314 3.960 0.000 0.000 0.105 143 G C -1.787 173.140 174.900 0.045 0.000 1.129 143 G CA -0.808 44.382 45.100 0.150 0.000 1.127 143 G HN 0.777 nan 8.290 nan 0.000 0.532 144 L N 0.674 121.894 121.223 -0.005 0.000 2.354 144 L HA 0.504 4.845 4.340 0.000 0.000 0.269 144 L C 1.208 178.029 176.870 -0.081 0.000 1.005 144 L CA -0.797 53.970 54.840 -0.121 0.000 0.819 144 L CB 2.203 44.159 42.059 -0.172 0.000 1.311 144 L HN 0.539 nan 8.230 nan 0.000 0.423 145 S N 1.380 116.993 115.700 -0.146 0.000 2.395 145 S HA 0.141 4.612 4.470 0.000 0.000 0.225 145 S C -0.235 174.410 174.600 0.074 0.000 1.027 145 S CA 0.861 59.046 58.200 -0.025 0.000 0.965 145 S CB 0.111 63.314 63.200 0.005 0.000 0.812 145 S HN 0.515 nan 8.310 nan 0.000 0.482 146 F N -1.578 118.340 119.950 -0.053 0.000 2.703 146 F HA 0.749 5.277 4.527 0.001 0.000 0.308 146 F C -1.375 174.355 175.800 -0.117 0.000 1.126 146 F CA -1.510 56.443 58.000 -0.080 0.000 0.959 146 F CB 1.330 40.291 39.000 -0.065 0.000 1.297 146 F HN -0.232 nan 8.300 nan 0.000 0.441 147 V N 2.573 122.544 119.914 0.095 0.000 2.733 147 V HA 0.763 4.883 4.120 0.000 0.000 0.306 147 V C -1.388 174.532 176.094 -0.291 0.000 1.084 147 V CA -0.553 61.669 62.300 -0.130 0.000 0.905 147 V CB 2.178 33.842 31.823 -0.265 0.000 1.010 147 V HN 0.953 nan 8.190 nan 0.000 0.424 148 R N 5.344 125.608 120.500 -0.394 0.000 2.599 148 R HA 0.684 5.024 4.340 0.000 0.000 0.295 148 R C -1.753 174.077 176.300 -0.784 0.000 0.963 148 R CA -0.344 55.457 56.100 -0.497 0.000 0.883 148 R CB 2.243 32.371 30.300 -0.287 0.000 1.171 148 R HN 0.638 nan 8.270 nan 0.000 0.450 149 F N 2.034 121.861 119.950 -0.205 0.000 2.482 149 F HA 0.383 4.910 4.527 0.000 0.000 0.331 149 F C 0.453 176.110 175.800 -0.238 0.000 1.115 149 F CA -0.782 57.135 58.000 -0.138 0.000 0.955 149 F CB 1.342 40.337 39.000 -0.008 0.000 1.136 149 F HN 0.237 nan 8.300 nan 0.000 0.452 150 H N 1.625 120.877 119.070 0.303 0.000 2.459 150 H HA 0.618 5.174 4.556 0.000 0.000 0.332 150 H C -0.774 174.704 175.328 0.251 0.000 1.094 150 H CA -0.583 55.609 56.048 0.241 0.000 1.224 150 H CB 1.916 31.822 29.762 0.240 0.000 1.449 150 H HN 0.541 nan 8.280 nan 0.000 0.484 151 S N 3.159 119.024 115.700 0.274 0.000 2.570 151 S HA 0.436 4.906 4.470 0.000 0.000 0.286 151 S C -1.979 172.689 174.600 0.113 0.000 1.099 151 S CA -1.120 57.197 58.200 0.196 0.000 0.913 151 S CB 1.708 65.001 63.200 0.154 0.000 1.085 151 S HN 0.490 nan 8.310 nan 0.000 0.480 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.118 63.100 0.030 0.000 0.800 152 P CB 0.000 31.723 31.700 0.038 0.000 0.726