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 2nv2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVLGLQ GAVREHIHAI EACGAAGLVV KRPEQLNEVD GLILPGGEST DATA SEQUENCE TMRRLIDTYQ FMEPLREFAA QGKPMFGTCA GLIILAKEIA GSDNPHLGLL DATA SEQUENCE NVVVERNSFG RQVDSFEADL TIKGLDEPFT GVFIRAPHIL EAGENVEVLS DATA SEQUENCE EHNGRIVAAK QGQFLGCSFN PELTEDHRVT QLFVEMVEEY K 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 1.547 122.770 121.223 -0.000 0.000 2.325 2 L HA 0.866 5.204 4.340 -0.004 0.000 0.279 2 L C -0.849 176.029 176.870 0.014 0.000 1.054 2 L CA 0.729 55.572 54.840 0.004 0.000 0.804 2 L CB 2.087 44.140 42.059 -0.010 0.000 1.200 2 L HN 0.880 nan 8.230 nan 0.000 0.436 3 T N 5.858 120.429 114.554 0.028 0.000 2.840 3 T HA 0.606 4.953 4.350 -0.004 0.000 0.287 3 T C -0.403 174.333 174.700 0.061 0.000 0.991 3 T CA -0.137 61.988 62.100 0.042 0.000 0.964 3 T CB 0.725 69.621 68.868 0.047 0.000 0.954 3 T HN 0.351 nan 8.240 nan 0.000 0.438 4 I N 2.450 123.062 120.570 0.070 0.000 2.389 4 I HA 0.514 4.682 4.170 -0.004 0.000 0.288 4 I C 0.950 177.127 176.117 0.101 0.000 0.999 4 I CA -0.770 60.596 61.300 0.108 0.000 1.129 4 I CB 1.689 39.772 38.000 0.138 0.000 1.288 4 I HN 0.703 nan 8.210 nan 0.000 0.444 5 G N 5.200 114.060 108.800 0.100 0.000 2.476 5 G HA2 0.531 4.488 3.960 -0.004 0.000 0.269 5 G HA3 0.531 4.488 3.960 -0.004 0.000 0.269 5 G C -0.682 174.217 174.900 -0.002 0.000 1.195 5 G CA -0.251 44.871 45.100 0.038 0.000 0.843 5 G HN 0.358 nan 8.290 nan 0.000 0.545 6 V N 2.915 122.805 119.914 -0.040 0.000 2.407 6 V HA 0.181 4.298 4.120 -0.004 0.000 0.291 6 V C 0.018 176.034 176.094 -0.130 0.000 1.018 6 V CA -0.856 61.385 62.300 -0.097 0.000 0.842 6 V CB 1.422 33.213 31.823 -0.052 0.000 0.996 6 V HN 0.701 nan 8.190 nan 0.000 0.426 7 L N 4.795 125.898 121.223 -0.201 0.000 2.700 7 L HA 0.254 4.591 4.340 -0.004 0.000 0.272 7 L C 1.339 178.082 176.870 -0.212 0.000 1.176 7 L CA 1.096 55.778 54.840 -0.263 0.000 0.961 7 L CB 0.592 42.441 42.059 -0.350 0.000 1.249 7 L HN 0.756 nan 8.230 nan 0.000 0.487 8 G N 4.965 113.657 108.800 -0.180 0.000 3.284 8 G HA2 0.073 4.031 3.960 -0.004 0.000 0.236 8 G HA3 0.073 4.031 3.960 -0.004 0.000 0.236 8 G C 1.177 175.997 174.900 -0.133 0.000 1.158 8 G CA -0.145 44.881 45.100 -0.123 0.000 0.774 8 G HN 0.679 nan 8.290 nan 0.000 0.545 9 L N -1.161 119.948 121.223 -0.190 0.000 2.017 9 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 9 L C 1.300 178.103 176.870 -0.111 0.000 1.073 9 L CA 1.096 55.839 54.840 -0.162 0.000 0.745 9 L CB -0.070 41.865 42.059 -0.207 0.000 0.894 9 L HN 0.253 nan 8.230 nan 0.000 0.432 10 Q N -1.329 118.403 119.800 -0.113 0.000 2.527 10 Q HA 0.459 4.797 4.340 -0.004 0.000 0.280 10 Q C -0.681 175.270 176.000 -0.082 0.000 0.977 10 Q CA 0.431 56.184 55.803 -0.083 0.000 0.837 10 Q CB 2.337 31.032 28.738 -0.072 0.000 1.454 10 Q HN 0.242 nan 8.270 nan 0.000 0.387 11 G N 1.073 109.836 108.800 -0.062 0.000 2.384 11 G HA2 0.066 4.024 3.960 -0.004 0.000 0.204 11 G HA3 0.066 4.024 3.960 -0.004 0.000 0.204 11 G C -0.957 173.916 174.900 -0.045 0.000 1.237 11 G CA -0.129 44.938 45.100 -0.056 0.000 1.060 11 G HN 1.028 nan 8.290 nan 0.000 0.514 12 A N 0.069 122.863 122.820 -0.042 0.000 3.063 12 A HA 0.595 4.913 4.320 -0.004 0.000 0.263 12 A C 1.582 179.160 177.584 -0.010 0.000 1.736 12 A CA 0.886 52.897 52.037 -0.042 0.000 1.408 12 A CB -0.324 18.631 19.000 -0.074 0.000 1.108 12 A HN 1.540 nan 8.150 nan 0.000 0.621 13 V N 1.845 121.756 119.914 -0.005 0.000 2.323 13 V HA -0.252 3.866 4.120 -0.004 0.000 0.244 13 V C 2.741 178.860 176.094 0.041 0.000 1.041 13 V CA 2.286 64.597 62.300 0.019 0.000 1.025 13 V CB -0.709 31.104 31.823 -0.016 0.000 0.656 13 V HN 0.974 nan 8.190 nan 0.000 0.451 14 R N 0.641 121.152 120.500 0.018 0.000 2.148 14 R HA -0.156 4.182 4.340 -0.004 0.000 0.227 14 R C 1.836 178.167 176.300 0.052 0.000 1.103 14 R CA 1.637 57.757 56.100 0.033 0.000 0.983 14 R CB -0.435 29.872 30.300 0.013 0.000 0.874 14 R HN 0.404 nan 8.270 nan 0.000 0.451 15 E N 0.538 120.742 120.200 0.006 0.000 2.077 15 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 15 E C 1.920 178.526 176.600 0.009 0.000 0.989 15 E CA 1.327 57.714 56.400 -0.021 0.000 0.800 15 E CB -0.237 29.389 29.700 -0.123 0.000 0.746 15 E HN 0.449 nan 8.360 nan 0.000 0.452 16 H N -0.189 118.901 119.070 0.034 0.000 2.357 16 H HA -0.058 4.496 4.556 -0.003 0.000 0.301 16 H C 2.057 177.422 175.328 0.062 0.000 1.082 16 H CA 1.105 57.174 56.048 0.034 0.000 1.342 16 H CB -0.099 29.638 29.762 -0.042 0.000 1.389 16 H HN 0.129 nan 8.280 nan 0.000 0.511 17 I N 0.526 121.198 120.570 0.170 0.000 2.194 17 I HA -0.312 3.855 4.170 -0.004 0.000 0.246 17 I C 2.527 178.701 176.117 0.096 0.000 1.093 17 I CA 1.579 62.946 61.300 0.112 0.000 1.355 17 I CB -1.200 36.848 38.000 0.080 0.000 1.046 17 I HN 0.328 nan 8.210 nan 0.000 0.413 18 H N 1.299 120.389 119.070 0.034 0.000 2.319 18 H HA -0.115 4.440 4.556 -0.002 0.000 0.299 18 H C 2.191 177.506 175.328 -0.021 0.000 1.092 18 H CA 2.258 58.313 56.048 0.012 0.000 1.302 18 H CB 0.056 29.831 29.762 0.023 0.000 1.373 18 H HN 0.267 nan 8.280 nan 0.000 0.497 19 A N 0.826 123.650 122.820 0.005 0.000 1.877 19 A HA -0.096 4.222 4.320 -0.004 0.000 0.216 19 A C 2.614 180.147 177.584 -0.085 0.000 1.186 19 A CA 1.570 53.583 52.037 -0.040 0.000 0.620 19 A CB -0.894 18.264 19.000 0.262 0.000 0.822 19 A HN 0.533 nan 8.150 nan 0.000 0.443 20 I N -0.350 120.246 120.570 0.043 0.000 2.151 20 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 20 I C 2.530 178.623 176.117 -0.041 0.000 1.080 20 I CA 1.973 63.303 61.300 0.050 0.000 1.339 20 I CB -0.434 37.623 38.000 0.094 0.000 1.039 20 I HN 0.454 nan 8.210 nan 0.000 0.409 21 E N 0.483 120.628 120.200 -0.091 0.000 2.150 21 E HA -0.152 4.196 4.350 -0.004 0.000 0.193 21 E C 2.196 178.674 176.600 -0.202 0.000 0.985 21 E CA 1.011 57.339 56.400 -0.120 0.000 0.814 21 E CB -0.118 29.521 29.700 -0.102 0.000 0.752 21 E HN 0.515 nan 8.360 nan 0.000 0.466 22 A N 0.113 122.712 122.820 -0.368 0.000 2.119 22 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 22 A C 1.911 179.332 177.584 -0.271 0.000 1.153 22 A CA 0.591 52.355 52.037 -0.454 0.000 0.692 22 A CB -0.210 18.191 19.000 -0.998 0.000 0.799 22 A HN 0.313 nan 8.150 nan 0.000 0.458 23 C N -1.280 117.917 119.300 -0.171 0.000 2.754 23 C HA 0.492 4.950 4.460 -0.004 0.000 0.276 23 C C 1.972 176.936 174.990 -0.043 0.000 1.264 23 C CA 0.098 59.077 59.018 -0.065 0.000 1.700 23 C CB -1.012 26.723 27.740 -0.009 0.000 1.885 23 C HN 0.971 nan 8.230 nan 0.000 0.607 24 G N 0.787 109.552 108.800 -0.058 0.000 2.199 24 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.254 24 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.254 24 G C 0.229 175.114 174.900 -0.026 0.000 0.982 24 G CA 0.330 45.408 45.100 -0.037 0.000 0.632 24 G HN 0.869 nan 8.290 nan 0.000 0.529 25 A N -0.096 122.711 122.820 -0.022 0.000 2.246 25 A HA 0.939 5.257 4.320 -0.004 0.000 0.291 25 A C 0.684 178.265 177.584 -0.005 0.000 1.103 25 A CA 0.773 52.805 52.037 -0.008 0.000 0.844 25 A CB 0.844 19.847 19.000 0.005 0.000 1.136 25 A HN 2.033 nan 8.150 nan 0.000 0.500 26 A N -0.333 122.491 122.820 0.007 0.000 2.305 26 A HA 0.662 4.979 4.320 -0.004 0.000 0.322 26 A C 0.424 178.025 177.584 0.028 0.000 1.187 26 A CA 0.093 52.138 52.037 0.013 0.000 0.825 26 A CB 0.472 19.480 19.000 0.014 0.000 1.164 26 A HN 1.635 nan 8.150 nan 0.000 0.498 27 G N -0.027 108.790 108.800 0.029 0.000 2.410 27 G HA2 0.572 4.529 3.960 -0.004 0.000 0.330 27 G HA3 0.572 4.529 3.960 -0.004 0.000 0.330 27 G C -1.295 173.627 174.900 0.036 0.000 1.142 27 G CA -0.365 44.761 45.100 0.042 0.000 0.902 27 G HN 0.933 nan 8.290 nan 0.000 0.491 28 L N 2.104 123.349 121.223 0.037 0.000 2.439 28 L HA 0.495 4.832 4.340 -0.004 0.000 0.270 28 L C -0.344 176.536 176.870 0.016 0.000 0.972 28 L CA -0.638 54.219 54.840 0.028 0.000 0.836 28 L CB 2.203 44.283 42.059 0.035 0.000 1.255 28 L HN 0.322 nan 8.230 nan 0.000 0.404 29 V N 5.972 125.891 119.914 0.009 0.000 2.446 29 V HA 0.147 4.264 4.120 -0.004 0.000 0.276 29 V C 0.127 176.218 176.094 -0.004 0.000 1.030 29 V CA -0.244 62.052 62.300 -0.007 0.000 1.033 29 V CB 0.888 32.706 31.823 -0.009 0.000 0.993 29 V HN 0.505 nan 8.190 nan 0.000 0.477 30 V N 7.344 127.248 119.914 -0.017 0.000 2.348 30 V HA 0.295 4.413 4.120 -0.004 0.000 0.270 30 V C 1.017 177.132 176.094 0.035 0.000 1.037 30 V CA -0.350 61.963 62.300 0.022 0.000 0.872 30 V CB 1.061 32.891 31.823 0.012 0.000 1.002 30 V HN 0.821 nan 8.190 nan 0.000 0.464 31 K N 3.576 124.026 120.400 0.082 0.000 2.335 31 K HA 0.278 4.595 4.320 -0.004 0.000 0.195 31 K C 0.492 177.237 176.600 0.241 0.000 1.058 31 K CA 0.243 56.579 56.287 0.082 0.000 0.988 31 K CB 0.676 33.177 32.500 0.002 0.000 0.880 31 K HN 0.482 nan 8.250 nan 0.000 0.513 32 R N -0.154 120.471 120.500 0.208 0.000 2.750 32 R HA 0.239 4.576 4.340 -0.004 0.000 0.281 32 R C -2.164 174.010 176.300 -0.210 0.000 0.972 32 R CA -1.857 54.250 56.100 0.011 0.000 0.912 32 R CB 1.000 31.269 30.300 -0.051 0.000 1.187 32 R HN -0.262 nan 8.270 nan 0.000 0.464 33 P HA -0.235 nan 4.420 nan 0.000 0.217 33 P C 0.200 177.355 177.300 -0.241 0.000 1.151 33 P CA 1.388 64.022 63.100 -0.775 0.000 0.849 33 P CB 0.359 31.647 31.700 -0.687 0.000 0.787 34 E N -0.422 119.685 120.200 -0.156 0.000 2.153 34 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 34 E C 1.980 178.576 176.600 -0.006 0.000 0.988 34 E CA 1.080 57.446 56.400 -0.057 0.000 0.811 34 E CB -1.002 28.672 29.700 -0.044 0.000 0.746 34 E HN 0.468 nan 8.360 nan 0.000 0.466 35 Q N 0.036 119.839 119.800 0.004 0.000 2.364 35 Q HA -0.019 4.318 4.340 -0.004 0.000 0.207 35 Q C 1.951 177.993 176.000 0.069 0.000 0.970 35 Q CA 0.500 56.328 55.803 0.041 0.000 0.888 35 Q CB -0.114 28.654 28.738 0.050 0.000 0.951 35 Q HN 0.328 nan 8.270 nan 0.000 0.469 36 L N 0.920 122.186 121.223 0.071 0.000 2.191 36 L HA -0.186 4.151 4.340 -0.004 0.000 0.212 36 L C 1.711 178.730 176.870 0.248 0.000 1.103 36 L CA 0.655 55.562 54.840 0.112 0.000 0.769 36 L CB -0.366 41.746 42.059 0.087 0.000 0.908 36 L HN 0.325 nan 8.230 nan 0.000 0.438 37 N N 0.109 118.903 118.700 0.158 0.000 2.453 37 N HA -0.149 4.588 4.740 -0.004 0.000 0.183 37 N C 1.220 176.804 175.510 0.123 0.000 1.041 37 N CA 0.915 54.048 53.050 0.139 0.000 0.900 37 N CB 0.051 38.586 38.487 0.081 0.000 0.961 37 N HN 0.517 nan 8.380 nan 0.000 0.443 38 E N 0.364 120.634 120.200 0.116 0.000 2.479 38 E HA 0.032 4.379 4.350 -0.004 0.000 0.193 38 E C 0.219 176.885 176.600 0.111 0.000 1.049 38 E CA -0.086 56.369 56.400 0.092 0.000 0.870 38 E CB 0.616 30.355 29.700 0.066 0.000 0.944 38 E HN 0.137 nan 8.360 nan 0.000 0.492 39 V N -2.273 117.745 119.914 0.173 0.000 2.864 39 V HA 0.292 4.409 4.120 -0.004 0.000 0.314 39 V C 0.231 176.452 176.094 0.211 0.000 1.073 39 V CA -0.893 61.518 62.300 0.186 0.000 0.956 39 V CB 2.096 34.033 31.823 0.190 0.000 1.023 39 V HN -0.175 nan 8.190 nan 0.000 0.435 40 D N 2.032 122.516 120.400 0.140 0.000 2.323 40 D HA 0.304 4.941 4.640 -0.004 0.000 0.209 40 D C 0.769 177.049 176.300 -0.034 0.000 0.973 40 D CA 1.702 55.748 54.000 0.078 0.000 0.874 40 D CB 0.954 41.808 40.800 0.089 0.000 0.930 40 D HN 1.017 nan 8.370 nan 0.000 0.521 41 G N 0.047 108.944 108.800 0.161 0.000 2.601 41 G HA2 0.455 4.412 3.960 -0.004 0.000 0.291 41 G HA3 0.455 4.412 3.960 -0.004 0.000 0.291 41 G C -2.247 172.918 174.900 0.443 0.000 1.456 41 G CA -0.652 44.611 45.100 0.272 0.000 0.804 41 G HN 0.037 nan 8.290 nan 0.000 0.499 42 L N 0.270 121.799 121.223 0.510 0.000 2.386 42 L HA 0.780 5.118 4.340 -0.004 0.000 0.271 42 L C -0.699 176.250 176.870 0.132 0.000 0.993 42 L CA -0.865 54.085 54.840 0.183 0.000 0.819 42 L CB 1.789 43.727 42.059 -0.202 0.000 1.294 42 L HN 0.490 nan 8.230 nan 0.000 0.414 43 I N 5.585 126.120 120.570 -0.058 0.000 2.354 43 I HA 0.332 4.499 4.170 -0.004 0.000 0.292 43 I C -0.789 175.096 176.117 -0.386 0.000 0.989 43 I CA -0.568 60.520 61.300 -0.353 0.000 1.188 43 I CB 1.310 38.981 38.000 -0.548 0.000 1.342 43 I HN 0.412 nan 8.210 nan 0.000 0.457 44 L N 8.822 129.801 121.223 -0.407 0.000 2.257 44 L HA 0.463 4.801 4.340 -0.004 0.000 0.290 44 L C -2.188 174.450 176.870 -0.387 0.000 1.044 44 L CA -1.680 52.958 54.840 -0.336 0.000 0.810 44 L CB 0.704 42.614 42.059 -0.248 0.000 1.193 44 L HN 0.321 nan 8.230 nan 0.000 0.425 45 P HA 0.188 nan 4.420 nan 0.000 0.282 45 P C -0.005 177.216 177.300 -0.130 0.000 1.287 45 P CA -0.357 62.637 63.100 -0.177 0.000 0.792 45 P CB 0.826 32.497 31.700 -0.048 0.000 1.163 46 G N -1.617 107.143 108.800 -0.067 0.000 2.594 46 G HA2 0.473 4.431 3.960 -0.004 0.000 0.243 46 G HA3 0.473 4.431 3.960 -0.004 0.000 0.243 46 G C 0.225 175.079 174.900 -0.076 0.000 1.229 46 G CA 0.297 45.345 45.100 -0.086 0.000 0.843 46 G HN 0.815 nan 8.290 nan 0.000 0.578 47 G N -0.080 108.678 108.800 -0.070 0.000 2.491 47 G HA2 0.305 4.262 3.960 -0.004 0.000 0.183 47 G HA3 0.305 4.262 3.960 -0.004 0.000 0.183 47 G C -1.401 173.468 174.900 -0.051 0.000 1.221 47 G CA -0.645 44.419 45.100 -0.061 0.000 0.996 47 G HN 0.581 nan 8.290 nan 0.000 0.474 48 E N 1.243 121.411 120.200 -0.054 0.000 2.114 48 E HA 0.443 4.790 4.350 -0.004 0.000 0.266 48 E C 1.349 177.908 176.600 -0.068 0.000 0.896 48 E CA 0.096 56.471 56.400 -0.043 0.000 0.750 48 E CB 1.543 31.226 29.700 -0.029 0.000 1.121 48 E HN 0.605 nan 8.360 nan 0.000 0.413 49 S N 1.849 117.510 115.700 -0.066 0.000 2.387 49 S HA -0.247 4.221 4.470 -0.004 0.000 0.230 49 S C 1.827 176.343 174.600 -0.139 0.000 1.035 49 S CA 2.112 60.240 58.200 -0.120 0.000 1.014 49 S CB -0.545 62.621 63.200 -0.056 0.000 0.836 49 S HN 0.577 nan 8.310 nan 0.000 0.466 50 T N -0.507 114.017 114.554 -0.050 0.000 2.737 50 T HA -0.101 4.246 4.350 -0.004 0.000 0.265 50 T C 1.933 176.607 174.700 -0.045 0.000 1.038 50 T CA 1.764 63.851 62.100 -0.021 0.000 1.144 50 T CB -1.572 67.305 68.868 0.015 0.000 0.866 50 T HN 0.417 nan 8.240 nan 0.000 0.434 51 T N 2.356 116.883 114.554 -0.045 0.000 2.652 51 T HA -0.021 4.326 4.350 -0.004 0.000 0.267 51 T C 2.066 176.728 174.700 -0.062 0.000 1.039 51 T CA 1.869 63.945 62.100 -0.040 0.000 1.153 51 T CB -0.510 68.336 68.868 -0.037 0.000 0.863 51 T HN 0.366 nan 8.240 nan 0.000 0.428 52 M N 0.418 119.954 119.600 -0.108 0.000 2.159 52 M HA -0.067 4.410 4.480 -0.004 0.000 0.263 52 M C 2.478 178.686 176.300 -0.154 0.000 1.063 52 M CA 1.370 56.583 55.300 -0.145 0.000 1.110 52 M CB -0.268 32.217 32.600 -0.191 0.000 1.374 52 M HN 0.017 nan 8.290 nan 0.000 0.411 53 R N 0.773 121.154 120.500 -0.199 0.000 2.073 53 R HA -0.081 4.257 4.340 -0.004 0.000 0.234 53 R C 2.200 178.474 176.300 -0.043 0.000 1.134 53 R CA 1.690 57.691 56.100 -0.165 0.000 0.952 53 R CB -0.639 29.552 30.300 -0.181 0.000 0.850 53 R HN 0.121 nan 8.270 nan 0.000 0.433 54 R N 0.551 121.035 120.500 -0.026 0.000 2.096 54 R HA -0.107 4.231 4.340 -0.004 0.000 0.240 54 R C 2.229 178.543 176.300 0.024 0.000 1.139 54 R CA 2.035 58.136 56.100 0.002 0.000 0.952 54 R CB -0.775 29.527 30.300 0.004 0.000 0.854 54 R HN 0.381 nan 8.270 nan 0.000 0.436 55 L N -0.106 121.146 121.223 0.048 0.000 2.056 55 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 55 L C 2.556 179.554 176.870 0.213 0.000 1.078 55 L CA 0.832 55.770 54.840 0.163 0.000 0.749 55 L CB -0.374 41.757 42.059 0.120 0.000 0.901 55 L HN 0.133 nan 8.230 nan 0.000 0.433 56 I N 0.118 120.735 120.570 0.079 0.000 2.151 56 I HA -0.357 3.810 4.170 -0.004 0.000 0.243 56 I C 2.149 178.361 176.117 0.160 0.000 1.080 56 I CA 1.443 62.813 61.300 0.118 0.000 1.339 56 I CB -0.291 37.714 38.000 0.009 0.000 1.039 56 I HN 0.291 nan 8.210 nan 0.000 0.409 57 D N 0.056 120.500 120.400 0.073 0.000 2.084 57 D HA -0.151 4.486 4.640 -0.004 0.000 0.194 57 D C 2.256 178.541 176.300 -0.025 0.000 0.990 57 D CA 1.745 55.764 54.000 0.032 0.000 0.826 57 D CB -0.525 40.279 40.800 0.008 0.000 0.971 57 D HN 0.238 nan 8.370 nan 0.000 0.453 58 T N -0.269 114.217 114.554 -0.113 0.000 2.746 58 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 58 T C 1.109 175.506 174.700 -0.506 0.000 1.039 58 T CA 0.989 62.865 62.100 -0.374 0.000 1.142 58 T CB -0.328 68.177 68.868 -0.605 0.000 0.866 58 T HN 0.262 nan 8.240 nan 0.000 0.444 59 Y N 1.401 121.752 120.300 0.084 0.000 2.645 59 Y HA 0.278 4.826 4.550 -0.004 0.000 0.307 59 Y C 0.743 176.678 175.900 0.058 0.000 1.151 59 Y CA -0.717 57.434 58.100 0.086 0.000 1.291 59 Y CB -0.344 38.212 38.460 0.159 0.000 1.135 59 Y HN 0.043 nan 8.280 nan 0.000 0.523 60 Q N -1.252 118.615 119.800 0.111 0.000 2.457 60 Q HA -0.285 4.053 4.340 -0.004 0.000 0.283 60 Q C 0.515 176.554 176.000 0.064 0.000 1.234 60 Q CA 0.794 56.632 55.803 0.058 0.000 0.877 60 Q CB -2.145 26.594 28.738 0.003 0.000 1.250 60 Q HN 0.643 nan 8.270 nan 0.000 0.481 61 F N -0.529 119.451 119.950 0.049 0.000 2.512 61 F HA -0.004 4.521 4.527 -0.004 0.000 0.296 61 F C 2.221 178.033 175.800 0.019 0.000 1.110 61 F CA 1.247 59.265 58.000 0.031 0.000 1.446 61 F CB 0.062 39.074 39.000 0.021 0.000 1.092 61 F HN 0.220 nan 8.300 nan 0.000 0.554 62 M N 0.249 119.973 119.600 0.206 0.000 2.117 62 M HA -0.191 4.286 4.480 -0.004 0.000 0.262 62 M C 2.012 178.381 176.300 0.115 0.000 1.065 62 M CA 1.777 57.160 55.300 0.139 0.000 1.114 62 M CB -0.295 32.364 32.600 0.098 0.000 1.361 62 M HN -0.088 nan 8.290 nan 0.000 0.408 63 E N -0.406 119.847 120.200 0.088 0.000 2.028 63 E HA -0.075 4.272 4.350 -0.004 0.000 0.191 63 E C -0.620 176.032 176.600 0.087 0.000 0.988 63 E CA 1.605 58.048 56.400 0.072 0.000 0.799 63 E CB -1.512 28.216 29.700 0.045 0.000 0.755 63 E HN 0.314 nan 8.360 nan 0.000 0.447 64 P HA -0.179 nan 4.420 nan 0.000 0.217 64 P C 1.172 178.576 177.300 0.172 0.000 1.151 64 P CA 1.224 64.376 63.100 0.087 0.000 0.849 64 P CB -0.022 31.674 31.700 -0.007 0.000 0.787 65 L N -1.459 119.874 121.223 0.183 0.000 2.093 65 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 65 L C 2.654 179.665 176.870 0.235 0.000 1.085 65 L CA 1.482 56.436 54.840 0.191 0.000 0.755 65 L CB -0.516 41.626 42.059 0.138 0.000 0.904 65 L HN -0.107 nan 8.230 nan 0.000 0.435 66 R N -0.135 120.470 120.500 0.176 0.000 2.075 66 R HA -0.145 4.193 4.340 -0.004 0.000 0.232 66 R C 2.177 178.575 176.300 0.164 0.000 1.126 66 R CA 1.237 57.432 56.100 0.158 0.000 0.963 66 R CB -0.230 30.135 30.300 0.108 0.000 0.858 66 R HN 0.396 nan 8.270 nan 0.000 0.435 67 E N 0.074 120.366 120.200 0.154 0.000 2.077 67 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 67 E C 1.674 178.371 176.600 0.162 0.000 0.989 67 E CA 1.190 57.671 56.400 0.134 0.000 0.800 67 E CB -0.180 29.588 29.700 0.113 0.000 0.746 67 E HN 0.195 nan 8.360 nan 0.000 0.452 68 F N 1.378 121.366 119.950 0.063 0.000 2.091 68 F HA -0.301 4.224 4.527 -0.004 0.000 0.299 68 F C 2.211 178.037 175.800 0.043 0.000 1.103 68 F CA 1.811 59.843 58.000 0.053 0.000 1.228 68 F CB -0.326 38.717 39.000 0.072 0.000 0.984 68 F HN -0.028 nan 8.300 nan 0.000 0.477 69 A N 0.015 122.989 122.820 0.257 0.000 1.898 69 A HA -0.000 4.317 4.320 -0.004 0.000 0.216 69 A C 2.370 179.999 177.584 0.075 0.000 1.181 69 A CA 1.525 53.675 52.037 0.189 0.000 0.620 69 A CB -1.549 17.690 19.000 0.397 0.000 0.819 69 A HN 0.496 nan 8.150 nan 0.000 0.442 70 A N -0.535 122.341 122.820 0.094 0.000 1.940 70 A HA -0.255 4.062 4.320 -0.004 0.000 0.219 70 A C 2.028 179.619 177.584 0.011 0.000 1.176 70 A CA 1.770 53.843 52.037 0.060 0.000 0.631 70 A CB -0.578 18.462 19.000 0.066 0.000 0.814 70 A HN 0.662 nan 8.150 nan 0.000 0.446 71 Q N -1.917 117.862 119.800 -0.035 0.000 2.436 71 Q HA 0.179 4.517 4.340 -0.004 0.000 0.209 71 Q C 1.264 177.229 176.000 -0.058 0.000 0.965 71 Q CA 0.541 56.309 55.803 -0.059 0.000 0.910 71 Q CB -0.100 28.570 28.738 -0.113 0.000 0.980 71 Q HN 0.944 nan 8.270 nan 0.000 0.491 72 G N 1.092 109.815 108.800 -0.128 0.000 2.157 72 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.248 72 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.248 72 G C -0.244 174.355 174.900 -0.502 0.000 0.979 72 G CA -0.240 44.773 45.100 -0.146 0.000 0.650 72 G HN 0.194 nan 8.290 nan 0.000 0.529 73 K N 1.401 121.336 120.400 -0.775 0.000 2.416 73 K HA 0.310 4.627 4.320 -0.004 0.000 0.283 73 K C -2.317 173.896 176.600 -0.645 0.000 1.037 73 K CA -1.350 54.231 56.287 -1.176 0.000 0.995 73 K CB 0.776 32.357 32.500 -1.532 0.000 0.938 73 K HN 0.126 nan 8.250 nan 0.000 0.475 74 P HA 0.038 nan 4.420 nan 0.000 0.269 74 P C -0.605 176.899 177.300 0.339 0.000 1.215 74 P CA 0.363 63.372 63.100 -0.152 0.000 0.780 74 P CB 0.553 32.116 31.700 -0.230 0.000 0.898 75 M N 2.185 122.056 119.600 0.451 0.000 2.224 75 M HA 0.351 4.829 4.480 -0.004 0.000 0.281 75 M C -1.304 175.100 176.300 0.173 0.000 1.025 75 M CA -0.521 55.035 55.300 0.426 0.000 0.954 75 M CB 1.988 34.873 32.600 0.475 0.000 1.639 75 M HN 0.188 nan 8.290 nan 0.000 0.461 76 F N 2.160 121.771 119.950 -0.565 0.000 2.426 76 F HA 0.805 5.329 4.527 -0.004 0.000 0.348 76 F C -0.304 175.211 175.800 -0.476 0.000 1.124 76 F CA -1.318 56.181 58.000 -0.835 0.000 1.008 76 F CB 1.476 39.356 39.000 -1.865 0.000 1.139 76 F HN 0.553 nan 8.300 nan 0.000 0.452 77 G N 3.421 112.143 108.800 -0.131 0.000 2.502 77 G HA2 0.480 4.438 3.960 -0.004 0.000 0.311 77 G HA3 0.480 4.438 3.960 -0.004 0.000 0.311 77 G C -0.932 173.744 174.900 -0.373 0.000 1.270 77 G CA -0.687 44.244 45.100 -0.281 0.000 0.948 77 G HN 0.801 nan 8.290 nan 0.000 0.487 78 T N 0.143 114.381 114.554 -0.526 0.000 2.770 78 T HA 0.419 4.766 4.350 -0.004 0.000 0.297 78 T C 0.909 175.459 174.700 -0.249 0.000 0.997 78 T CA -0.042 61.801 62.100 -0.428 0.000 0.949 78 T CB 0.672 69.273 68.868 -0.444 0.000 0.941 78 T HN 1.391 nan 8.240 nan 0.000 0.457 79 C N 3.057 122.238 119.300 -0.199 0.000 5.867 79 C HA -0.397 4.061 4.460 -0.004 0.000 0.327 79 C C 2.911 177.858 174.990 -0.072 0.000 2.426 79 C CA 2.440 61.396 59.018 -0.104 0.000 2.191 79 C CB -1.744 25.936 27.740 -0.100 0.000 3.236 79 C HN 1.441 nan 8.230 nan 0.000 0.273 80 A N 0.800 123.575 122.820 -0.074 0.000 1.940 80 A HA -0.036 4.281 4.320 -0.004 0.000 0.221 80 A C 2.561 180.078 177.584 -0.111 0.000 1.190 80 A CA 3.753 55.743 52.037 -0.079 0.000 0.647 80 A CB -1.597 17.349 19.000 -0.089 0.000 0.821 80 A HN 2.167 nan 8.150 nan 0.000 0.457 81 G N -0.397 108.309 108.800 -0.156 0.000 2.440 81 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.218 81 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.218 81 G C 1.489 176.309 174.900 -0.133 0.000 1.154 81 G CA 1.316 46.304 45.100 -0.187 0.000 0.767 81 G HN 0.627 nan 8.290 nan 0.000 0.552 82 L N 0.661 121.817 121.223 -0.111 0.000 2.046 82 L HA 0.081 4.419 4.340 -0.004 0.000 0.208 82 L C 2.641 179.497 176.870 -0.024 0.000 1.077 82 L CA 1.379 56.184 54.840 -0.058 0.000 0.747 82 L CB -0.448 41.587 42.059 -0.040 0.000 0.896 82 L HN 0.264 nan 8.230 nan 0.000 0.432 83 I N -0.588 119.978 120.570 -0.006 0.000 2.208 83 I HA -0.315 3.853 4.170 -0.004 0.000 0.245 83 I C 2.278 178.468 176.117 0.123 0.000 1.097 83 I CA 1.005 62.335 61.300 0.050 0.000 1.363 83 I CB -0.352 37.687 38.000 0.064 0.000 1.051 83 I HN 0.265 nan 8.210 nan 0.000 0.413 84 I N -0.161 120.429 120.570 0.034 0.000 2.315 84 I HA -0.223 3.944 4.170 -0.004 0.000 0.248 84 I C 2.362 178.502 176.117 0.039 0.000 1.117 84 I CA 1.317 62.628 61.300 0.018 0.000 1.404 84 I CB -0.852 37.062 38.000 -0.143 0.000 1.071 84 I HN 0.235 nan 8.210 nan 0.000 0.419 85 L N 0.963 122.173 121.223 -0.021 0.000 2.141 85 L HA 0.070 4.407 4.340 -0.004 0.000 0.209 85 L C 1.540 178.360 176.870 -0.084 0.000 1.094 85 L CA 0.569 55.367 54.840 -0.070 0.000 0.763 85 L CB -1.327 40.681 42.059 -0.085 0.000 0.908 85 L HN 0.083 nan 8.230 nan 0.000 0.437 86 A N -0.373 122.424 122.820 -0.039 0.000 2.531 86 A HA -0.063 4.254 4.320 -0.004 0.000 0.236 86 A C 1.693 179.234 177.584 -0.072 0.000 1.062 86 A CA 0.287 52.291 52.037 -0.055 0.000 0.760 86 A CB -0.060 18.920 19.000 -0.033 0.000 0.995 86 A HN 0.355 nan 8.150 nan 0.000 0.501 87 K N 0.862 121.214 120.400 -0.080 0.000 2.032 87 K HA -0.134 4.183 4.320 -0.004 0.000 0.209 87 K C 0.581 177.137 176.600 -0.073 0.000 1.048 87 K CA 1.937 58.180 56.287 -0.074 0.000 0.927 87 K CB 0.046 32.508 32.500 -0.062 0.000 0.712 87 K HN 0.814 nan 8.250 nan 0.000 0.441 88 E N -0.003 120.154 120.200 -0.070 0.000 2.314 88 E HA 0.308 4.655 4.350 -0.004 0.000 0.272 88 E C -1.476 175.077 176.600 -0.079 0.000 0.884 88 E CA -0.617 55.738 56.400 -0.075 0.000 0.753 88 E CB 1.531 31.196 29.700 -0.058 0.000 1.213 88 E HN 0.131 nan 8.360 nan 0.000 0.432 89 I N 2.917 123.432 120.570 -0.092 0.000 2.362 89 I HA 0.379 4.547 4.170 -0.004 0.000 0.289 89 I C 0.259 176.337 176.117 -0.066 0.000 0.994 89 I CA -0.859 60.392 61.300 -0.080 0.000 1.158 89 I CB 1.657 39.597 38.000 -0.099 0.000 1.315 89 I HN 0.604 nan 8.210 nan 0.000 0.451 90 A N 4.474 127.259 122.820 -0.059 0.000 2.567 90 A HA 0.381 4.698 4.320 -0.004 0.000 0.240 90 A C 1.353 178.915 177.584 -0.037 0.000 1.053 90 A CA 0.921 52.929 52.037 -0.049 0.000 0.755 90 A CB -0.347 18.622 19.000 -0.053 0.000 0.978 90 A HN 1.307 nan 8.150 nan 0.000 0.507 91 G N 0.846 109.627 108.800 -0.032 0.000 2.179 91 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.260 91 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.260 91 G C 0.454 175.337 174.900 -0.028 0.000 0.977 91 G CA 0.778 45.863 45.100 -0.024 0.000 0.641 91 G HN 1.760 nan 8.290 nan 0.000 0.533 92 S N -0.551 115.123 115.700 -0.042 0.000 2.536 92 S HA 0.610 5.078 4.470 -0.004 0.000 0.298 92 S C -0.299 174.266 174.600 -0.060 0.000 1.083 92 S CA -0.376 57.793 58.200 -0.052 0.000 0.995 92 S CB 1.498 64.653 63.200 -0.074 0.000 1.058 92 S HN 0.094 nan 8.310 nan 0.000 0.488 93 D N 2.398 122.766 120.400 -0.053 0.000 2.424 93 D HA 0.208 4.845 4.640 -0.004 0.000 0.220 93 D C -0.398 175.865 176.300 -0.062 0.000 1.150 93 D CA 0.135 54.105 54.000 -0.051 0.000 0.831 93 D CB 0.116 40.895 40.800 -0.035 0.000 0.981 93 D HN 0.380 nan 8.370 nan 0.000 0.500 94 N N 1.684 120.330 118.700 -0.090 0.000 2.765 94 N HA 0.152 4.890 4.740 -0.004 0.000 0.277 94 N C -2.623 172.752 175.510 -0.225 0.000 1.750 94 N CA -1.343 51.644 53.050 -0.106 0.000 0.827 94 N CB 1.179 39.628 38.487 -0.064 0.000 1.200 94 N HN -0.096 nan 8.380 nan 0.000 0.494 95 P HA 0.200 nan 4.420 nan 0.000 0.274 95 P C 0.097 177.191 177.300 -0.343 0.000 1.260 95 P CA 0.095 62.975 63.100 -0.367 0.000 0.793 95 P CB 1.718 33.304 31.700 -0.190 0.000 1.048 96 H N -1.247 117.804 119.070 -0.031 0.000 3.451 96 H HA 0.260 4.813 4.556 -0.004 0.000 0.250 96 H C 1.802 177.114 175.328 -0.028 0.000 1.398 96 H CA -0.120 55.911 56.048 -0.028 0.000 1.896 96 H CB -0.594 29.147 29.762 -0.035 0.000 1.575 96 H HN 0.080 nan 8.280 nan 0.000 0.539 97 L N -0.163 121.130 121.223 0.118 0.000 2.109 97 L HA 0.063 4.400 4.340 -0.004 0.000 0.207 97 L C 1.114 177.976 176.870 -0.014 0.000 1.086 97 L CA 0.845 55.708 54.840 0.038 0.000 0.760 97 L CB -0.335 41.732 42.059 0.013 0.000 0.910 97 L HN 0.879 nan 8.230 nan 0.000 0.437 98 G N -0.221 108.552 108.800 -0.045 0.000 2.221 98 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.265 98 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.265 98 G C 0.649 175.467 174.900 -0.136 0.000 1.041 98 G CA 0.449 45.502 45.100 -0.079 0.000 0.807 98 G HN 0.326 nan 8.290 nan 0.000 0.502 99 L N -1.589 119.487 121.223 -0.244 0.000 2.316 99 L HA 0.396 4.734 4.340 -0.004 0.000 0.207 99 L C 1.392 177.845 176.870 -0.694 0.000 1.070 99 L CA 0.042 54.585 54.840 -0.495 0.000 0.820 99 L CB 0.083 41.737 42.059 -0.676 0.000 0.992 99 L HN 0.313 nan 8.230 nan 0.000 0.466 100 L N 0.915 121.834 121.223 -0.505 0.000 2.265 100 L HA 0.256 4.594 4.340 -0.004 0.000 0.288 100 L C 0.311 177.093 176.870 -0.147 0.000 1.058 100 L CA -0.093 54.558 54.840 -0.315 0.000 0.809 100 L CB 0.633 42.576 42.059 -0.193 0.000 1.179 100 L HN -0.060 nan 8.230 nan 0.000 0.429 101 N N 4.566 123.215 118.700 -0.084 0.000 3.127 101 N HA 0.155 4.893 4.740 -0.004 0.000 0.317 101 N C -0.970 174.526 175.510 -0.024 0.000 1.242 101 N CA 0.106 53.130 53.050 -0.042 0.000 1.203 101 N CB -0.524 37.956 38.487 -0.011 0.000 1.462 101 N HN 0.449 nan 8.380 nan 0.000 0.546 102 V N -1.570 118.324 119.914 -0.035 0.000 3.102 102 V HA 0.678 4.796 4.120 -0.004 0.000 0.312 102 V C -0.304 175.768 176.094 -0.036 0.000 1.135 102 V CA -1.001 61.285 62.300 -0.023 0.000 1.022 102 V CB 1.908 33.725 31.823 -0.011 0.000 1.056 102 V HN -0.158 nan 8.190 nan 0.000 0.436 103 V N 2.555 122.446 119.914 -0.038 0.000 2.384 103 V HA 0.551 4.669 4.120 -0.004 0.000 0.287 103 V C -0.089 175.957 176.094 -0.079 0.000 1.020 103 V CA -0.425 61.842 62.300 -0.055 0.000 0.850 103 V CB 1.334 33.126 31.823 -0.052 0.000 0.987 103 V HN 0.763 nan 8.190 nan 0.000 0.436 104 V N 4.350 124.215 119.914 -0.080 0.000 2.483 104 V HA 0.403 4.520 4.120 -0.004 0.000 0.295 104 V C 0.085 176.109 176.094 -0.117 0.000 1.035 104 V CA -0.545 61.696 62.300 -0.098 0.000 0.896 104 V CB 1.891 33.690 31.823 -0.040 0.000 0.986 104 V HN 0.934 nan 8.190 nan 0.000 0.447 105 E N 4.908 124.990 120.200 -0.197 0.000 2.134 105 E HA 0.382 4.729 4.350 -0.004 0.000 0.278 105 E C -0.299 176.286 176.600 -0.025 0.000 0.959 105 E CA -0.671 55.651 56.400 -0.129 0.000 0.783 105 E CB 0.855 30.446 29.700 -0.181 0.000 1.095 105 E HN 0.538 nan 8.360 nan 0.000 0.399 106 R N 2.959 123.469 120.500 0.016 0.000 2.641 106 R HA 0.123 4.460 4.340 -0.004 0.000 0.269 106 R C 0.073 176.428 176.300 0.091 0.000 1.074 106 R CA -0.029 56.109 56.100 0.063 0.000 1.133 106 R CB 0.136 30.468 30.300 0.053 0.000 1.029 106 R HN 0.720 nan 8.270 nan 0.000 0.488 107 N N -0.046 118.735 118.700 0.135 0.000 2.714 107 N HA -0.211 4.526 4.740 -0.004 0.000 0.252 107 N C 0.170 175.770 175.510 0.150 0.000 1.014 107 N CA 0.799 53.942 53.050 0.155 0.000 0.735 107 N CB -0.582 37.968 38.487 0.105 0.000 0.924 107 N HN 0.669 nan 8.380 nan 0.000 0.540 108 S N -1.934 113.866 115.700 0.165 0.000 2.548 108 S HA 0.121 4.589 4.470 -0.004 0.000 0.215 108 S C 0.849 175.348 174.600 -0.169 0.000 0.976 108 S CA -0.149 58.063 58.200 0.021 0.000 0.908 108 S CB 0.047 63.313 63.200 0.110 0.000 0.781 108 S HN 0.382 nan 8.310 nan 0.000 0.519 109 F N 2.172 122.221 119.950 0.166 0.000 2.727 109 F HA 0.502 5.027 4.527 -0.003 0.000 0.302 109 F C 1.788 177.652 175.800 0.108 0.000 1.097 109 F CA 0.302 58.387 58.000 0.141 0.000 1.330 109 F CB 0.423 39.584 39.000 0.268 0.000 1.084 109 F HN 0.514 nan 8.300 nan 0.000 0.578 110 G N 0.333 109.269 108.800 0.227 0.000 2.390 110 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.202 110 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.202 110 G C -0.175 174.813 174.900 0.147 0.000 1.210 110 G CA -0.827 44.365 45.100 0.153 0.000 1.271 110 G HN 0.109 nan 8.290 nan 0.000 0.543 111 R N -0.616 119.960 120.500 0.128 0.000 3.151 111 R HA 0.602 4.939 4.340 -0.004 0.000 0.231 111 R C 1.301 177.664 176.300 0.105 0.000 1.511 111 R CA -0.219 55.943 56.100 0.104 0.000 1.047 111 R CB 0.447 30.790 30.300 0.072 0.000 1.565 111 R HN 0.502 nan 8.270 nan 0.000 0.513 112 Q N 0.945 120.791 119.800 0.077 0.000 2.135 112 Q HA -0.122 4.215 4.340 -0.004 0.000 0.204 112 Q C 1.647 177.690 176.000 0.071 0.000 0.981 112 Q CA 1.897 57.740 55.803 0.067 0.000 0.856 112 Q CB -0.543 28.222 28.738 0.044 0.000 0.902 112 Q HN 0.471 nan 8.270 nan 0.000 0.425 113 V N 0.959 120.912 119.914 0.064 0.000 2.660 113 V HA -0.215 3.903 4.120 -0.004 0.000 0.257 113 V C 0.803 176.947 176.094 0.084 0.000 1.088 113 V CA 2.424 64.761 62.300 0.061 0.000 1.106 113 V CB -0.396 31.456 31.823 0.049 0.000 0.686 113 V HN 0.464 nan 8.190 nan 0.000 0.481 114 D N -0.622 119.847 120.400 0.115 0.000 2.339 114 D HA 0.094 4.732 4.640 -0.004 0.000 0.217 114 D C 1.018 177.468 176.300 0.251 0.000 1.050 114 D CA 0.156 54.254 54.000 0.162 0.000 0.856 114 D CB 0.254 41.165 40.800 0.185 0.000 0.922 114 D HN 0.418 nan 8.370 nan 0.000 0.518 115 S N 0.846 116.656 115.700 0.184 0.000 2.568 115 S HA 0.284 4.751 4.470 -0.004 0.000 0.282 115 S C 0.021 174.729 174.600 0.180 0.000 1.338 115 S CA -0.053 58.230 58.200 0.139 0.000 1.045 115 S CB 0.165 63.393 63.200 0.047 0.000 0.873 115 S HN 0.267 nan 8.310 nan 0.000 0.516 116 F N -0.864 119.072 119.950 -0.023 0.000 2.686 116 F HA 0.664 5.188 4.527 -0.004 0.000 0.311 116 F C -0.914 174.889 175.800 0.005 0.000 1.128 116 F CA -1.196 56.776 58.000 -0.047 0.000 0.946 116 F CB 1.135 40.057 39.000 -0.129 0.000 1.336 116 F HN 0.375 nan 8.300 nan 0.000 0.457 117 E N 1.257 121.548 120.200 0.150 0.000 2.179 117 E HA 0.745 5.092 4.350 -0.004 0.000 0.275 117 E C -1.111 175.611 176.600 0.203 0.000 0.945 117 E CA -1.287 55.167 56.400 0.091 0.000 0.792 117 E CB 2.108 31.821 29.700 0.021 0.000 1.125 117 E HN 0.927 nan 8.360 nan 0.000 0.397 118 A N 2.795 125.697 122.820 0.136 0.000 2.574 118 A HA 0.393 4.710 4.320 -0.004 0.000 0.297 118 A C -1.460 176.144 177.584 0.034 0.000 1.062 118 A CA -0.961 51.123 52.037 0.079 0.000 0.686 118 A CB 1.370 20.360 19.000 -0.017 0.000 1.285 118 A HN 0.514 nan 8.150 nan 0.000 0.403 119 D N 1.288 121.708 120.400 0.034 0.000 2.351 119 D HA 0.525 5.162 4.640 -0.004 0.000 0.251 119 D C -0.404 175.937 176.300 0.068 0.000 1.137 119 D CA 0.624 54.637 54.000 0.021 0.000 0.879 119 D CB 0.892 41.701 40.800 0.014 0.000 1.181 119 D HN 0.414 nan 8.370 nan 0.000 0.448 120 L N 1.356 122.619 121.223 0.066 0.000 2.346 120 L HA 0.403 4.740 4.340 -0.004 0.000 0.274 120 L C 0.453 177.389 176.870 0.109 0.000 1.007 120 L CA -0.845 54.051 54.840 0.095 0.000 0.818 120 L CB 1.945 44.019 42.059 0.026 0.000 1.284 120 L HN 0.100 nan 8.230 nan 0.000 0.424 121 T N 3.896 118.516 114.554 0.110 0.000 2.749 121 T HA 0.555 4.903 4.350 -0.004 0.000 0.295 121 T C -0.083 174.679 174.700 0.104 0.000 0.936 121 T CA -0.019 62.140 62.100 0.099 0.000 1.060 121 T CB 0.117 69.035 68.868 0.083 0.000 0.904 121 T HN 0.257 nan 8.240 nan 0.000 0.500 122 I N 3.034 123.661 120.570 0.095 0.000 2.406 122 I HA 0.390 4.558 4.170 -0.004 0.000 0.290 122 I C 0.342 176.497 176.117 0.064 0.000 0.999 122 I CA -1.131 60.219 61.300 0.084 0.000 1.124 122 I CB 1.887 39.922 38.000 0.059 0.000 1.289 122 I HN 0.390 nan 8.210 nan 0.000 0.441 123 K N 4.298 124.734 120.400 0.061 0.000 2.472 123 K HA 0.226 4.543 4.320 -0.004 0.000 0.280 123 K C 1.059 177.679 176.600 0.033 0.000 1.028 123 K CA 1.283 57.598 56.287 0.047 0.000 1.045 123 K CB 0.298 32.827 32.500 0.047 0.000 0.902 123 K HN 0.957 nan 8.250 nan 0.000 0.478 124 G N 3.147 111.965 108.800 0.030 0.000 2.213 124 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.236 124 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.236 124 G C -0.173 174.745 174.900 0.029 0.000 0.991 124 G CA 0.065 45.178 45.100 0.023 0.000 0.629 124 G HN 0.492 nan 8.290 nan 0.000 0.517 125 L N 0.467 121.714 121.223 0.040 0.000 2.346 125 L HA 0.580 4.918 4.340 -0.004 0.000 0.274 125 L C 0.238 177.146 176.870 0.063 0.000 1.007 125 L CA -0.999 53.876 54.840 0.058 0.000 0.818 125 L CB 1.630 43.736 42.059 0.078 0.000 1.284 125 L HN -0.113 nan 8.230 nan 0.000 0.424 126 D N -0.103 120.335 120.400 0.063 0.000 2.355 126 D HA 0.055 4.693 4.640 -0.004 0.000 0.206 126 D C 0.158 176.490 176.300 0.054 0.000 1.010 126 D CA 0.695 54.727 54.000 0.052 0.000 0.875 126 D CB 0.809 41.635 40.800 0.043 0.000 0.966 126 D HN 0.492 nan 8.370 nan 0.000 0.512 127 E N 1.050 121.290 120.200 0.067 0.000 2.263 127 E HA 0.437 4.784 4.350 -0.004 0.000 0.264 127 E C -2.515 174.135 176.600 0.085 0.000 0.923 127 E CA -2.041 54.396 56.400 0.061 0.000 0.802 127 E CB 1.215 30.945 29.700 0.049 0.000 1.228 127 E HN -0.140 nan 8.360 nan 0.000 0.417 128 P HA 0.069 nan 4.420 nan 0.000 0.268 128 P C -0.973 176.394 177.300 0.112 0.000 1.208 128 P CA 0.047 63.199 63.100 0.086 0.000 0.777 128 P CB 0.261 31.990 31.700 0.048 0.000 0.875 129 F N 0.946 120.877 119.950 -0.031 0.000 2.458 129 F HA 0.308 4.833 4.527 -0.003 0.000 0.336 129 F C 0.012 175.742 175.800 -0.115 0.000 1.114 129 F CA -0.377 57.588 58.000 -0.059 0.000 0.987 129 F CB 1.156 40.128 39.000 -0.046 0.000 1.130 129 F HN 0.070 nan 8.300 nan 0.000 0.458 130 T N 5.239 119.416 114.554 -0.629 0.000 2.775 130 T HA 0.300 4.648 4.350 -0.004 0.000 0.287 130 T C 0.461 174.933 174.700 -0.379 0.000 0.909 130 T CA -0.154 61.707 62.100 -0.398 0.000 1.081 130 T CB -0.033 68.631 68.868 -0.340 0.000 0.891 130 T HN 0.832 nan 8.240 nan 0.000 0.544 131 G N 2.414 111.083 108.800 -0.218 0.000 2.355 131 G HA2 0.454 4.411 3.960 -0.004 0.000 0.276 131 G HA3 0.454 4.411 3.960 -0.004 0.000 0.276 131 G C -0.332 174.444 174.900 -0.208 0.000 1.198 131 G CA -0.426 44.435 45.100 -0.398 0.000 0.876 131 G HN 0.621 nan 8.290 nan 0.000 0.478 132 V N 3.627 123.400 119.914 -0.235 0.000 2.311 132 V HA 0.302 4.419 4.120 -0.004 0.000 0.275 132 V C -0.798 175.095 176.094 -0.335 0.000 1.022 132 V CA -0.624 61.560 62.300 -0.193 0.000 0.830 132 V CB 0.441 32.192 31.823 -0.120 0.000 1.012 132 V HN 0.553 nan 8.190 nan 0.000 0.452 133 F N 5.562 125.171 119.950 -0.569 0.000 2.313 133 F HA 0.521 5.045 4.527 -0.005 0.000 0.369 133 F C 0.198 175.728 175.800 -0.451 0.000 1.109 133 F CA -0.782 56.829 58.000 -0.649 0.000 1.132 133 F CB 0.894 39.027 39.000 -1.446 0.000 1.291 133 F HN 0.233 nan 8.300 nan 0.000 0.496 134 I N 4.055 124.564 120.570 -0.102 0.000 2.306 134 I HA 0.254 4.422 4.170 -0.004 0.000 0.288 134 I C 0.690 176.822 176.117 0.025 0.000 1.036 134 I CA -0.777 60.499 61.300 -0.040 0.000 1.221 134 I CB 0.841 38.811 38.000 -0.050 0.000 1.385 134 I HN 0.595 nan 8.210 nan 0.000 0.472 135 R N 2.939 123.483 120.500 0.074 0.000 3.184 135 R HA -0.200 4.138 4.340 -0.004 0.000 0.242 135 R C 0.265 176.670 176.300 0.174 0.000 0.907 135 R CA 0.570 56.748 56.100 0.129 0.000 0.618 135 R CB -0.982 29.370 30.300 0.087 0.000 1.016 135 R HN 0.764 nan 8.270 nan 0.000 0.469 136 A N 1.283 124.258 122.820 0.258 0.000 2.351 136 A HA 0.608 4.925 4.320 -0.004 0.000 0.257 136 A C -1.614 176.253 177.584 0.471 0.000 1.087 136 A CA -1.035 51.204 52.037 0.336 0.000 0.798 136 A CB 0.470 19.714 19.000 0.407 0.000 1.033 136 A HN 0.161 nan 8.150 nan 0.000 0.488 137 P HA 0.568 nan 4.420 nan 0.000 0.314 137 P C -1.075 176.528 177.300 0.504 0.000 1.306 137 P CA -0.088 63.212 63.100 0.333 0.000 0.782 137 P CB 1.070 32.874 31.700 0.174 0.000 1.337 138 H N -3.443 115.749 119.070 0.203 0.000 2.966 138 H HA 0.643 5.197 4.556 -0.004 0.000 0.330 138 H C -0.947 174.455 175.328 0.123 0.000 1.292 138 H CA -1.045 55.136 56.048 0.222 0.000 1.127 138 H CB 0.306 30.201 29.762 0.223 0.000 1.863 138 H HN 0.064 nan 8.280 nan 0.000 0.543 139 I N 2.716 123.319 120.570 0.055 0.000 2.301 139 I HA 0.057 4.225 4.170 -0.004 0.000 0.292 139 I C 0.851 176.922 176.117 -0.076 0.000 1.046 139 I CA -0.371 60.913 61.300 -0.026 0.000 1.282 139 I CB 0.984 39.032 38.000 0.080 0.000 1.409 139 I HN 0.552 nan 8.210 nan 0.000 0.484 140 L N 5.672 126.767 121.223 -0.213 0.000 2.056 140 L HA -0.056 4.281 4.340 -0.004 0.000 0.207 140 L C 0.592 177.455 176.870 -0.012 0.000 1.078 140 L CA 1.318 56.088 54.840 -0.117 0.000 0.749 140 L CB -0.222 41.755 42.059 -0.137 0.000 0.901 140 L HN 0.688 nan 8.230 nan 0.000 0.433 141 E N -1.059 119.131 120.200 -0.017 0.000 2.366 141 E HA 0.688 5.035 4.350 -0.004 0.000 0.278 141 E C -1.340 175.266 176.600 0.011 0.000 0.923 141 E CA -0.927 55.478 56.400 0.008 0.000 0.761 141 E CB 2.128 31.830 29.700 0.004 0.000 1.231 141 E HN -0.034 nan 8.360 nan 0.000 0.443 142 A N 1.743 124.578 122.820 0.025 0.000 2.330 142 A HA 0.763 5.080 4.320 -0.004 0.000 0.313 142 A C 0.251 177.850 177.584 0.025 0.000 1.124 142 A CA -0.162 51.891 52.037 0.027 0.000 0.774 142 A CB 1.300 20.326 19.000 0.045 0.000 1.198 142 A HN 0.720 nan 8.150 nan 0.000 0.465 143 G N 0.130 108.942 108.800 0.019 0.000 2.684 143 G HA2 0.346 4.303 3.960 -0.004 0.000 0.255 143 G HA3 0.346 4.303 3.960 -0.004 0.000 0.255 143 G C 0.562 175.478 174.900 0.027 0.000 1.219 143 G CA -0.183 44.928 45.100 0.019 0.000 0.901 143 G HN 0.691 nan 8.290 nan 0.000 0.548 144 E N 0.718 120.933 120.200 0.025 0.000 2.085 144 E HA -0.175 4.172 4.350 -0.004 0.000 0.194 144 E C 2.326 178.946 176.600 0.034 0.000 0.994 144 E CA 1.452 57.868 56.400 0.028 0.000 0.801 144 E CB -0.174 29.541 29.700 0.024 0.000 0.743 144 E HN 0.667 nan 8.360 nan 0.000 0.453 145 N N 0.489 119.211 118.700 0.037 0.000 2.571 145 N HA -0.067 4.671 4.740 -0.004 0.000 0.189 145 N C 0.261 175.806 175.510 0.058 0.000 1.154 145 N CA 0.198 53.277 53.050 0.048 0.000 0.907 145 N CB -0.196 38.324 38.487 0.054 0.000 0.977 145 N HN -0.114 nan 8.380 nan 0.000 0.449 146 V N 1.006 120.951 119.914 0.052 0.000 2.407 146 V HA 0.184 4.302 4.120 -0.004 0.000 0.278 146 V C 0.312 176.440 176.094 0.057 0.000 1.037 146 V CA -0.999 61.337 62.300 0.060 0.000 0.900 146 V CB 1.251 33.105 31.823 0.052 0.000 0.983 146 V HN 0.219 nan 8.190 nan 0.000 0.459 147 E N 3.980 124.216 120.200 0.061 0.000 2.200 147 E HA 0.423 4.770 4.350 -0.004 0.000 0.283 147 E C -1.126 175.513 176.600 0.065 0.000 1.015 147 E CA -0.561 55.873 56.400 0.057 0.000 0.819 147 E CB 1.710 31.441 29.700 0.051 0.000 1.081 147 E HN 0.508 nan 8.360 nan 0.000 0.397 148 V N 6.888 126.842 119.914 0.068 0.000 2.461 148 V HA 0.066 4.184 4.120 -0.004 0.000 0.275 148 V C 1.083 177.228 176.094 0.085 0.000 1.047 148 V CA -0.034 62.316 62.300 0.083 0.000 0.955 148 V CB 1.119 32.994 31.823 0.087 0.000 0.988 148 V HN 0.817 nan 8.190 nan 0.000 0.471 149 L N 3.045 124.327 121.223 0.098 0.000 2.463 149 L HA 0.312 4.649 4.340 -0.004 0.000 0.219 149 L C 0.848 177.791 176.870 0.122 0.000 1.088 149 L CA 0.653 55.549 54.840 0.094 0.000 0.849 149 L CB 0.596 42.702 42.059 0.078 0.000 1.012 149 L HN 0.680 nan 8.230 nan 0.000 0.468 150 S N -0.344 115.453 115.700 0.161 0.000 2.542 150 S HA 0.380 4.847 4.470 -0.004 0.000 0.276 150 S C -1.584 173.150 174.600 0.223 0.000 1.148 150 S CA -0.763 57.554 58.200 0.194 0.000 0.886 150 S CB 1.395 64.745 63.200 0.250 0.000 1.109 150 S HN 0.240 nan 8.310 nan 0.000 0.458 151 E N 1.781 122.105 120.200 0.206 0.000 2.336 151 E HA 0.520 4.868 4.350 -0.004 0.000 0.267 151 E C -1.379 175.377 176.600 0.259 0.000 0.906 151 E CA -0.995 55.540 56.400 0.225 0.000 0.781 151 E CB 1.944 31.735 29.700 0.151 0.000 1.261 151 E HN 0.606 nan 8.360 nan 0.000 0.436 152 H N 0.704 119.865 119.070 0.152 0.000 2.823 152 H HA 0.277 4.831 4.556 -0.004 0.000 0.332 152 H C -0.901 174.453 175.328 0.044 0.000 0.980 152 H CA -0.494 55.609 56.048 0.091 0.000 1.286 152 H CB 0.404 30.213 29.762 0.080 0.000 1.541 152 H HN 0.779 nan 8.280 nan 0.000 0.521 153 N N 3.854 122.270 118.700 -0.473 0.000 2.716 153 N HA -0.254 4.483 4.740 -0.004 0.000 0.250 153 N C 0.622 176.023 175.510 -0.183 0.000 1.033 153 N CA 0.669 53.486 53.050 -0.389 0.000 0.727 153 N CB -0.832 37.303 38.487 -0.587 0.000 0.950 153 N HN 1.131 nan 8.380 nan 0.000 0.541 154 G N -0.687 108.065 108.800 -0.080 0.000 2.143 154 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.249 154 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.249 154 G C -0.029 174.880 174.900 0.015 0.000 0.981 154 G CA 0.360 45.446 45.100 -0.024 0.000 0.665 154 G HN 0.498 nan 8.290 nan 0.000 0.528 155 R N -0.497 120.033 120.500 0.050 0.000 2.562 155 R HA 0.619 4.956 4.340 -0.004 0.000 0.298 155 R C 0.385 176.830 176.300 0.241 0.000 0.961 155 R CA -0.997 55.178 56.100 0.124 0.000 0.881 155 R CB 1.459 31.759 30.300 -0.000 0.000 1.159 155 R HN 0.239 nan 8.270 nan 0.000 0.450 156 I N 3.172 123.907 120.570 0.274 0.000 2.533 156 I HA -0.028 4.140 4.170 -0.004 0.000 0.284 156 I C 1.321 177.651 176.117 0.355 0.000 1.109 156 I CA 0.085 61.544 61.300 0.266 0.000 1.412 156 I CB 0.918 39.035 38.000 0.196 0.000 1.396 156 I HN 0.538 nan 8.210 nan 0.000 0.543 157 V N 2.503 122.647 119.914 0.383 0.000 3.451 157 V HA 0.618 4.736 4.120 -0.004 0.000 0.288 157 V C 0.369 176.708 176.094 0.409 0.000 1.502 157 V CA 0.025 62.626 62.300 0.502 0.000 1.026 157 V CB 0.206 32.480 31.823 0.751 0.000 0.840 157 V HN 0.701 nan 8.190 nan 0.000 0.437 158 A N 0.088 123.092 122.820 0.307 0.000 2.488 158 A HA 0.996 5.314 4.320 -0.004 0.000 0.298 158 A C -0.642 177.027 177.584 0.141 0.000 1.044 158 A CA 0.092 52.249 52.037 0.200 0.000 0.693 158 A CB 1.770 20.924 19.000 0.256 0.000 1.272 158 A HN 1.710 nan 8.150 nan 0.000 0.402 159 A N 1.584 124.460 122.820 0.094 0.000 2.547 159 A HA 0.773 5.090 4.320 -0.004 0.000 0.297 159 A C -0.925 176.701 177.584 0.071 0.000 1.056 159 A CA -0.503 51.584 52.037 0.083 0.000 0.688 159 A CB 1.433 20.483 19.000 0.085 0.000 1.282 159 A HN 0.901 nan 8.150 nan 0.000 0.400 160 K N 1.237 121.680 120.400 0.072 0.000 2.324 160 K HA 0.606 4.923 4.320 -0.004 0.000 0.253 160 K C -1.071 175.592 176.600 0.105 0.000 0.932 160 K CA -0.339 55.996 56.287 0.080 0.000 0.799 160 K CB 1.540 34.069 32.500 0.048 0.000 1.154 160 K HN 0.759 nan 8.250 nan 0.000 0.425 161 Q N 3.618 123.515 119.800 0.161 0.000 2.444 161 Q HA 0.249 4.586 4.340 -0.004 0.000 0.251 161 Q C 0.191 176.314 176.000 0.205 0.000 0.939 161 Q CA 0.122 56.039 55.803 0.191 0.000 0.740 161 Q CB 1.249 30.127 28.738 0.232 0.000 1.308 161 Q HN 0.960 nan 8.270 nan 0.000 0.461 162 G N 3.478 112.336 108.800 0.096 0.000 2.690 162 G HA2 -0.495 3.463 3.960 -0.004 0.000 0.334 162 G HA3 -0.495 3.463 3.960 -0.004 0.000 0.334 162 G C 0.616 175.476 174.900 -0.068 0.000 1.250 162 G CA 1.006 46.115 45.100 0.015 0.000 0.994 162 G HN 0.798 nan 8.290 nan 0.000 0.549 163 Q N 0.265 119.903 119.800 -0.270 0.000 2.488 163 Q HA 0.253 4.591 4.340 -0.004 0.000 0.211 163 Q C 0.354 176.136 176.000 -0.363 0.000 0.967 163 Q CA 0.677 56.239 55.803 -0.402 0.000 0.926 163 Q CB 0.007 28.365 28.738 -0.633 0.000 0.992 163 Q HN 0.439 nan 8.270 nan 0.000 0.506 164 F N 1.322 121.325 119.950 0.088 0.000 2.404 164 F HA 0.484 5.008 4.527 -0.004 0.000 0.339 164 F C -0.340 175.497 175.800 0.063 0.000 1.105 164 F CA -1.388 56.667 58.000 0.092 0.000 1.087 164 F CB 1.283 40.321 39.000 0.063 0.000 1.143 164 F HN -0.043 nan 8.300 nan 0.000 0.491 165 L N 2.336 123.691 121.223 0.219 0.000 2.385 165 L HA 0.918 5.255 4.340 -0.004 0.000 0.273 165 L C -0.496 176.467 176.870 0.157 0.000 0.990 165 L CA -0.188 54.686 54.840 0.057 0.000 0.821 165 L CB 1.933 43.840 42.059 -0.254 0.000 1.279 165 L HN 0.655 nan 8.230 nan 0.000 0.412 166 G N 3.080 111.948 108.800 0.112 0.000 2.701 166 G HA2 0.644 4.601 3.960 -0.004 0.000 0.300 166 G HA3 0.644 4.601 3.960 -0.004 0.000 0.300 166 G C -1.397 173.523 174.900 0.034 0.000 1.410 166 G CA -0.248 44.907 45.100 0.092 0.000 1.014 166 G HN 1.011 nan 8.290 nan 0.000 0.509 167 C N 0.255 119.517 119.300 -0.063 0.000 3.086 167 C HA 0.804 5.261 4.460 -0.004 0.000 0.311 167 C C 1.305 176.140 174.990 -0.259 0.000 1.260 167 C CA -0.149 58.728 59.018 -0.236 0.000 1.426 167 C CB 1.441 28.773 27.740 -0.679 0.000 1.826 167 C HN 0.778 nan 8.230 nan 0.000 0.474 168 S N 0.540 116.179 115.700 -0.100 0.000 2.501 168 S HA 0.178 4.646 4.470 -0.004 0.000 0.220 168 S C 0.261 174.771 174.600 -0.150 0.000 0.997 168 S CA 0.132 58.357 58.200 0.041 0.000 0.919 168 S CB -0.453 62.979 63.200 0.386 0.000 0.778 168 S HN 0.948 nan 8.310 nan 0.000 0.523 169 F N 1.376 121.048 119.950 -0.464 0.000 2.411 169 F HA 0.678 5.202 4.527 -0.005 0.000 0.324 169 F C -0.356 175.225 175.800 -0.366 0.000 1.086 169 F CA -1.591 55.937 58.000 -0.786 0.000 1.028 169 F CB 0.215 38.341 39.000 -1.458 0.000 1.284 169 F HN -0.264 nan 8.300 nan 0.000 0.501 170 N N 2.356 120.977 118.700 -0.132 0.000 2.699 170 N HA 0.288 5.026 4.740 -0.004 0.000 0.232 170 N C -2.132 173.425 175.510 0.079 0.000 1.027 170 N CA -1.496 51.488 53.050 -0.110 0.000 0.920 170 N CB 1.058 39.465 38.487 -0.134 0.000 1.148 170 N HN 0.439 nan 8.380 nan 0.000 0.509 171 P HA -0.212 nan 4.420 nan 0.000 0.220 171 P C 0.954 178.382 177.300 0.213 0.000 1.148 171 P CA 1.204 64.571 63.100 0.444 0.000 0.803 171 P CB 0.353 32.298 31.700 0.408 0.000 0.782 172 E N 0.671 120.858 120.200 -0.022 0.000 2.409 172 E HA -0.110 4.237 4.350 -0.004 0.000 0.198 172 E C 1.769 178.316 176.600 -0.088 0.000 1.024 172 E CA 0.608 56.925 56.400 -0.138 0.000 0.861 172 E CB -1.093 28.205 29.700 -0.669 0.000 0.788 172 E HN 0.330 nan 8.360 nan 0.000 0.521 173 L N 1.746 122.925 121.223 -0.074 0.000 2.599 173 L HA 0.063 4.400 4.340 -0.004 0.000 0.230 173 L C 1.310 178.146 176.870 -0.058 0.000 1.141 173 L CA 0.740 55.538 54.840 -0.069 0.000 0.877 173 L CB -0.203 41.810 42.059 -0.077 0.000 1.009 173 L HN 0.162 nan 8.230 nan 0.000 0.447 174 T N -5.311 109.219 114.554 -0.040 0.000 2.949 174 T HA 0.253 4.600 4.350 -0.004 0.000 0.287 174 T C 0.707 175.345 174.700 -0.104 0.000 1.034 174 T CA -0.757 61.286 62.100 -0.095 0.000 1.018 174 T CB 1.952 70.710 68.868 -0.184 0.000 1.135 174 T HN -0.146 nan 8.240 nan 0.000 0.532 175 E N 0.298 120.400 120.200 -0.163 0.000 2.476 175 E HA 0.081 4.428 4.350 -0.004 0.000 0.191 175 E C -0.203 176.086 176.600 -0.518 0.000 1.064 175 E CA 0.083 56.332 56.400 -0.252 0.000 0.866 175 E CB 0.030 29.674 29.700 -0.094 0.000 0.952 175 E HN 0.614 nan 8.360 nan 0.000 0.492 176 D N 0.428 120.613 120.400 -0.358 0.000 2.365 176 D HA 0.035 4.673 4.640 -0.004 0.000 0.237 176 D C 0.056 176.343 176.300 -0.022 0.000 1.190 176 D CA -0.228 53.649 54.000 -0.205 0.000 0.867 176 D CB 0.216 40.877 40.800 -0.232 0.000 1.050 176 D HN 0.135 nan 8.370 nan 0.000 0.491 177 H N 2.062 121.266 119.070 0.224 0.000 2.529 177 H HA 0.205 4.758 4.556 -0.005 0.000 0.277 177 H C 1.511 176.955 175.328 0.195 0.000 1.004 177 H CA -0.135 56.037 56.048 0.206 0.000 1.167 177 H CB 0.631 30.467 29.762 0.124 0.000 1.445 177 H HN 0.220 nan 8.280 nan 0.000 0.554 178 R N 0.005 120.684 120.500 0.298 0.000 2.189 178 R HA -0.059 4.279 4.340 -0.004 0.000 0.223 178 R C 1.410 177.754 176.300 0.074 0.000 1.092 178 R CA 0.790 57.002 56.100 0.187 0.000 0.989 178 R CB 0.149 30.570 30.300 0.201 0.000 0.876 178 R HN 0.208 nan 8.270 nan 0.000 0.457 179 V N -0.165 119.755 119.914 0.010 0.000 2.446 179 V HA -0.144 3.974 4.120 -0.004 0.000 0.244 179 V C 2.022 178.118 176.094 0.002 0.000 1.039 179 V CA 1.786 64.019 62.300 -0.112 0.000 1.045 179 V CB -0.254 31.402 31.823 -0.279 0.000 0.681 179 V HN 0.291 nan 8.190 nan 0.000 0.459 180 T N -0.294 114.381 114.554 0.203 0.000 2.759 180 T HA -0.282 4.065 4.350 -0.004 0.000 0.269 180 T C 1.943 176.756 174.700 0.189 0.000 1.042 180 T CA 1.967 64.246 62.100 0.299 0.000 1.140 180 T CB -0.218 68.866 68.868 0.359 0.000 0.864 180 T HN 0.403 nan 8.240 nan 0.000 0.455 181 Q N 0.718 120.600 119.800 0.136 0.000 2.119 181 Q HA 0.068 4.406 4.340 -0.004 0.000 0.201 181 Q C 2.055 178.074 176.000 0.033 0.000 0.972 181 Q CA 1.276 57.128 55.803 0.083 0.000 0.847 181 Q CB -0.641 28.151 28.738 0.089 0.000 0.903 181 Q HN 0.513 nan 8.270 nan 0.000 0.433 182 L N -0.738 120.489 121.223 0.007 0.000 2.046 182 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 182 L C 2.135 178.989 176.870 -0.027 0.000 1.077 182 L CA 1.243 56.064 54.840 -0.031 0.000 0.747 182 L CB -0.525 41.489 42.059 -0.075 0.000 0.896 182 L HN 0.277 nan 8.230 nan 0.000 0.432 183 F N 0.141 119.953 119.950 -0.229 0.000 2.186 183 F HA -0.152 4.372 4.527 -0.004 0.000 0.299 183 F C 2.219 177.969 175.800 -0.084 0.000 1.090 183 F CA 1.210 59.073 58.000 -0.229 0.000 1.307 183 F CB -0.322 38.479 39.000 -0.331 0.000 1.019 183 F HN -0.248 nan 8.300 nan 0.000 0.489 184 V N 0.266 120.120 119.914 -0.101 0.000 2.407 184 V HA -0.280 3.837 4.120 -0.004 0.000 0.248 184 V C 2.200 178.197 176.094 -0.163 0.000 1.055 184 V CA 2.180 64.383 62.300 -0.162 0.000 1.049 184 V CB -0.754 31.049 31.823 -0.033 0.000 0.662 184 V HN 0.303 nan 8.190 nan 0.000 0.455 185 E N -0.306 119.833 120.200 -0.102 0.000 2.153 185 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 185 E C 2.220 178.755 176.600 -0.108 0.000 0.988 185 E CA 1.370 57.721 56.400 -0.081 0.000 0.811 185 E CB -0.216 29.457 29.700 -0.044 0.000 0.746 185 E HN 0.557 nan 8.360 nan 0.000 0.466 186 M N 0.074 119.578 119.600 -0.160 0.000 2.175 186 M HA -0.145 4.333 4.480 -0.004 0.000 0.264 186 M C 2.307 178.476 176.300 -0.218 0.000 1.063 186 M CA 1.012 56.210 55.300 -0.170 0.000 1.119 186 M CB -0.007 32.500 32.600 -0.155 0.000 1.377 186 M HN 0.022 nan 8.290 nan 0.000 0.415 187 V N 0.190 119.880 119.914 -0.373 0.000 2.358 187 V HA -0.246 3.871 4.120 -0.004 0.000 0.246 187 V C 2.146 178.209 176.094 -0.053 0.000 1.047 187 V CA 2.167 64.301 62.300 -0.277 0.000 1.035 187 V CB -0.800 30.788 31.823 -0.392 0.000 0.658 187 V HN 0.505 nan 8.190 nan 0.000 0.452 188 E N 0.453 120.606 120.200 -0.079 0.000 2.107 188 E HA -0.248 4.099 4.350 -0.004 0.000 0.191 188 E C 2.268 178.844 176.600 -0.039 0.000 0.982 188 E CA 1.297 57.670 56.400 -0.044 0.000 0.809 188 E CB -0.169 29.501 29.700 -0.050 0.000 0.756 188 E HN 0.703 nan 8.360 nan 0.000 0.459 189 E N -0.555 119.622 120.200 -0.039 0.000 2.153 189 E HA -0.259 4.088 4.350 -0.004 0.000 0.194 189 E C 1.888 178.475 176.600 -0.021 0.000 0.988 189 E CA 1.220 57.599 56.400 -0.034 0.000 0.811 189 E CB -0.278 29.403 29.700 -0.032 0.000 0.746 189 E HN 0.524 nan 8.360 nan 0.000 0.466 190 Y N 1.212 121.438 120.300 -0.122 0.000 2.263 190 Y HA -0.002 4.546 4.550 -0.004 0.000 0.292 190 Y C 1.049 176.885 175.900 -0.107 0.000 1.130 190 Y CA 0.778 58.804 58.100 -0.124 0.000 1.179 190 Y CB 0.086 38.450 38.460 -0.160 0.000 0.998 190 Y HN -0.226 nan 8.280 nan 0.000 0.532 191 K N 0.000 120.249 120.400 -0.252 0.000 2.780 191 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 191 K CA 0.000 56.092 56.287 -0.325 0.000 0.838 191 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543