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 3lom_1_A DATA FIRST_RESID 8 DATA SEQUENCE NSTQMNKQVI DKYTQRHELY LEQLLNEIII PAPQIRSALH YALFSGGKRI DATA SEQUENCE RPILVYLAGD LIDVDQGVLD IIAAALELTH CYSLIHDDLP AMDNDDLRRG DATA SEQUENCE KPSCHKAFDE ATAILVGDGM QALAIEVLLM RLSPLLPAAQ VVAITQVLVN DATA SEQUENCE ASGISGMVSG QSLDLSELAK SSVTEEQLRE IHLLKTGKLI LACFEMVLAA DATA SEQUENCE QHEVSEQIKS ALRTYGKHIG LVFQMQDDYL DLYAPXXXXX XXXXXXXXXX DATA SEQUENCE KTTFATLFNK QQLEEEIAVH YQIAMDSLRL FGSKAAALIE LTKQLQNRSN DATA SEQUENCE LSE 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.506 175.510 -0.006 0.000 1.280 8 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 8 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 9 S N 0.637 116.335 115.700 -0.004 0.000 2.481 9 S HA -0.064 4.407 4.470 0.000 0.000 0.231 9 S C 1.647 176.247 174.600 -0.001 0.000 0.996 9 S CA 1.848 60.046 58.200 -0.003 0.000 0.942 9 S CB -0.641 62.559 63.200 -0.001 0.000 0.768 9 S HN 0.564 nan 8.310 nan 0.000 0.520 10 T N -1.541 113.013 114.554 -0.001 0.000 3.088 10 T HA 0.137 4.487 4.350 0.000 0.000 0.259 10 T C 1.561 176.261 174.700 -0.000 0.000 1.122 10 T CA 0.616 62.716 62.100 0.001 0.000 1.095 10 T CB -0.156 68.712 68.868 0.000 0.000 0.930 10 T HN 0.486 nan 8.240 nan 0.000 0.508 11 Q N -1.029 118.768 119.800 -0.004 0.000 2.280 11 Q HA 0.369 4.710 4.340 0.000 0.000 0.244 11 Q C 2.007 178.000 176.000 -0.013 0.000 0.847 11 Q CA -0.222 55.577 55.803 -0.007 0.000 0.945 11 Q CB 0.173 28.907 28.738 -0.007 0.000 1.115 11 Q HN 0.449 nan 8.270 nan 0.000 0.513 12 M N 0.320 119.912 119.600 -0.013 0.000 2.099 12 M HA -0.122 4.358 4.480 0.000 0.000 0.262 12 M C 1.251 177.536 176.300 -0.024 0.000 1.067 12 M CA 1.185 56.473 55.300 -0.021 0.000 1.124 12 M CB -0.037 32.553 32.600 -0.017 0.000 1.353 12 M HN 0.190 nan 8.290 nan 0.000 0.410 13 N N -0.028 118.665 118.700 -0.011 0.000 2.376 13 N HA -0.095 4.646 4.740 0.000 0.000 0.177 13 N C 1.511 177.024 175.510 0.004 0.000 1.024 13 N CA 0.839 53.888 53.050 -0.002 0.000 0.893 13 N CB -0.160 38.333 38.487 0.011 0.000 0.980 13 N HN 0.366 nan 8.380 nan 0.000 0.439 14 K N 1.187 121.589 120.400 0.002 0.000 2.097 14 K HA -0.017 4.303 4.320 0.000 0.000 0.205 14 K C 1.751 178.349 176.600 -0.003 0.000 1.050 14 K CA 0.912 57.204 56.287 0.007 0.000 0.938 14 K CB 0.197 32.700 32.500 0.006 0.000 0.718 14 K HN 0.142 nan 8.250 nan 0.000 0.442 15 Q N 0.012 119.799 119.800 -0.022 0.000 2.230 15 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 15 Q C 2.008 177.958 176.000 -0.084 0.000 0.963 15 Q CA 0.766 56.543 55.803 -0.043 0.000 0.866 15 Q CB 0.285 28.995 28.738 -0.047 0.000 0.931 15 Q HN 0.166 nan 8.270 nan 0.000 0.452 16 V N 1.122 120.979 119.914 -0.095 0.000 2.343 16 V HA -0.268 3.853 4.120 0.000 0.000 0.247 16 V C 2.116 178.120 176.094 -0.150 0.000 1.051 16 V CA 1.535 63.720 62.300 -0.191 0.000 1.036 16 V CB -0.365 31.385 31.823 -0.122 0.000 0.654 16 V HN 0.306 nan 8.190 nan 0.000 0.451 17 I N -0.109 120.473 120.570 0.020 0.000 2.252 17 I HA -0.211 3.959 4.170 0.000 0.000 0.245 17 I C 2.252 178.418 176.117 0.082 0.000 1.102 17 I CA 1.559 62.931 61.300 0.119 0.000 1.385 17 I CB -0.572 37.490 38.000 0.102 0.000 1.064 17 I HN 0.299 nan 8.210 nan 0.000 0.414 18 D N 0.956 121.370 120.400 0.023 0.000 2.123 18 D HA -0.209 4.432 4.640 0.000 0.000 0.196 18 D C 2.112 178.412 176.300 -0.000 0.000 0.992 18 D CA 1.326 55.337 54.000 0.019 0.000 0.833 18 D CB -0.168 40.632 40.800 0.000 0.000 0.954 18 D HN 0.163 nan 8.370 nan 0.000 0.455 19 K N -0.390 119.962 120.400 -0.082 0.000 2.155 19 K HA -0.097 4.223 4.320 0.000 0.000 0.203 19 K C 1.882 178.405 176.600 -0.128 0.000 1.052 19 K CA 0.587 56.788 56.287 -0.143 0.000 0.948 19 K CB -0.188 32.150 32.500 -0.270 0.000 0.728 19 K HN 0.092 nan 8.250 nan 0.000 0.448 20 Y N 0.483 120.729 120.300 -0.090 0.000 2.263 20 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 20 Y C 2.262 178.176 175.900 0.024 0.000 1.130 20 Y CA 1.282 59.279 58.100 -0.171 0.000 1.179 20 Y CB -0.712 37.661 38.460 -0.146 0.000 0.998 20 Y HN 0.053 nan 8.280 nan 0.000 0.532 21 T N -0.217 114.484 114.554 0.244 0.000 2.674 21 T HA -0.240 4.111 4.350 0.000 0.000 0.265 21 T C 1.855 176.699 174.700 0.240 0.000 1.039 21 T CA 1.734 63.989 62.100 0.258 0.000 1.150 21 T CB -0.351 68.627 68.868 0.182 0.000 0.864 21 T HN 0.369 nan 8.240 nan 0.000 0.427 22 Q N 0.405 120.292 119.800 0.147 0.000 2.077 22 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 22 Q C 2.532 178.608 176.000 0.127 0.000 0.989 22 Q CA 1.582 57.452 55.803 0.110 0.000 0.853 22 Q CB -0.224 28.545 28.738 0.051 0.000 0.907 22 Q HN 0.421 nan 8.270 nan 0.000 0.418 23 R N -0.237 120.334 120.500 0.118 0.000 2.081 23 R HA -0.227 4.113 4.340 0.000 0.000 0.235 23 R C 2.237 178.693 176.300 0.260 0.000 1.131 23 R CA 1.897 58.076 56.100 0.131 0.000 0.960 23 R CB -0.253 30.063 30.300 0.026 0.000 0.856 23 R HN 0.368 nan 8.270 nan 0.000 0.436 24 H N 0.401 119.620 119.070 0.249 0.000 2.326 24 H HA -0.028 4.528 4.556 0.000 0.000 0.301 24 H C 1.552 177.060 175.328 0.300 0.000 1.081 24 H CA 2.195 58.437 56.048 0.323 0.000 1.334 24 H CB -0.013 29.950 29.762 0.335 0.000 1.385 24 H HN 0.381 nan 8.280 nan 0.000 0.504 25 E N -0.418 119.809 120.200 0.046 0.000 2.110 25 E HA -0.127 4.223 4.350 0.000 0.000 0.193 25 E C 2.014 178.745 176.600 0.219 0.000 0.988 25 E CA 0.910 57.397 56.400 0.144 0.000 0.804 25 E CB -0.017 29.842 29.700 0.265 0.000 0.745 25 E HN 0.300 nan 8.360 nan 0.000 0.458 26 L N -0.098 121.220 121.223 0.158 0.000 2.093 26 L HA -0.153 4.187 4.340 0.000 0.000 0.208 26 L C 2.085 179.044 176.870 0.148 0.000 1.085 26 L CA 1.574 56.488 54.840 0.123 0.000 0.755 26 L CB -0.620 41.504 42.059 0.109 0.000 0.904 26 L HN 0.179 nan 8.230 nan 0.000 0.435 27 Y N -1.205 119.143 120.300 0.081 0.000 2.314 27 Y HA -0.180 4.370 4.550 0.000 0.000 0.293 27 Y C 2.351 178.294 175.900 0.071 0.000 1.129 27 Y CA 1.284 59.435 58.100 0.085 0.000 1.201 27 Y CB 0.103 38.639 38.460 0.127 0.000 0.999 27 Y HN 0.085 nan 8.280 nan 0.000 0.541 28 L N -0.298 120.976 121.223 0.085 0.000 2.056 28 L HA -0.181 4.159 4.340 0.000 0.000 0.207 28 L C 2.501 179.457 176.870 0.143 0.000 1.078 28 L CA 1.205 56.070 54.840 0.043 0.000 0.749 28 L CB -0.412 41.603 42.059 -0.072 0.000 0.901 28 L HN 0.196 nan 8.230 nan 0.000 0.433 29 E N -0.118 120.238 120.200 0.259 0.000 2.038 29 E HA -0.246 4.104 4.350 0.000 0.000 0.195 29 E C 2.190 178.822 176.600 0.053 0.000 1.000 29 E CA 1.224 57.720 56.400 0.161 0.000 0.803 29 E CB -0.170 29.529 29.700 -0.002 0.000 0.750 29 E HN 0.431 nan 8.360 nan 0.000 0.448 30 Q N 0.173 119.953 119.800 -0.033 0.000 2.061 30 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 30 Q C 2.379 178.305 176.000 -0.123 0.000 0.984 30 Q CA 0.796 56.548 55.803 -0.085 0.000 0.846 30 Q CB -0.685 27.976 28.738 -0.127 0.000 0.902 30 Q HN 0.215 nan 8.270 nan 0.000 0.421 31 L N 0.760 121.843 121.223 -0.232 0.000 1.990 31 L HA -0.189 4.151 4.340 0.000 0.000 0.213 31 L C 2.262 179.085 176.870 -0.078 0.000 1.072 31 L CA 1.636 56.350 54.840 -0.210 0.000 0.755 31 L CB -0.896 40.992 42.059 -0.285 0.000 0.889 31 L HN 0.179 nan 8.230 nan 0.000 0.432 32 L N -0.603 120.605 121.223 -0.025 0.000 2.083 32 L HA -0.246 4.094 4.340 0.000 0.000 0.209 32 L C 1.997 178.913 176.870 0.076 0.000 1.083 32 L CA 1.805 56.655 54.840 0.017 0.000 0.752 32 L CB -0.613 41.444 42.059 -0.003 0.000 0.899 32 L HN 0.461 nan 8.230 nan 0.000 0.433 33 N N -0.742 118.006 118.700 0.081 0.000 2.571 33 N HA -0.119 4.621 4.740 0.000 0.000 0.189 33 N C 1.261 176.785 175.510 0.023 0.000 1.154 33 N CA 0.284 53.371 53.050 0.062 0.000 0.907 33 N CB 0.195 38.704 38.487 0.037 0.000 0.977 33 N HN 0.452 nan 8.380 nan 0.000 0.449 34 E N 0.424 120.626 120.200 0.003 0.000 2.290 34 E HA 0.115 4.465 4.350 0.000 0.000 0.197 34 E C 0.079 176.678 176.600 -0.001 0.000 0.948 34 E CA 0.022 56.418 56.400 -0.006 0.000 0.895 34 E CB 0.522 30.208 29.700 -0.024 0.000 0.865 34 E HN 0.264 nan 8.360 nan 0.000 0.486 35 I N 2.693 123.263 120.570 -0.000 0.000 2.588 35 I HA -0.025 4.145 4.170 0.000 0.000 0.283 35 I C 0.301 176.424 176.117 0.009 0.000 1.119 35 I CA -0.321 60.979 61.300 0.000 0.000 1.419 35 I CB 0.518 38.514 38.000 -0.006 0.000 1.394 35 I HN -0.051 nan 8.210 nan 0.000 0.562 36 I N 7.102 127.676 120.570 0.006 0.000 2.494 36 I HA 0.125 4.296 4.170 0.000 0.000 0.289 36 I C 0.126 176.248 176.117 0.009 0.000 1.106 36 I CA 0.430 61.735 61.300 0.008 0.000 1.369 36 I CB -0.625 37.378 38.000 0.005 0.000 1.410 36 I HN 0.458 nan 8.210 nan 0.000 0.523 37 I N 8.854 129.434 120.570 0.016 0.000 2.502 37 I HA 0.221 4.391 4.170 0.000 0.000 0.276 37 I C -1.531 174.596 176.117 0.017 0.000 1.057 37 I CA -1.397 59.913 61.300 0.016 0.000 1.163 37 I CB 1.260 39.278 38.000 0.029 0.000 1.288 37 I HN 0.284 nan 8.210 nan 0.000 0.479 38 P HA -0.070 nan 4.420 nan 0.000 0.222 38 P C 0.415 177.722 177.300 0.012 0.000 1.147 38 P CA 0.630 63.737 63.100 0.010 0.000 0.790 38 P CB 0.313 32.016 31.700 0.006 0.000 0.780 39 A N 0.049 122.875 122.820 0.011 0.000 2.252 39 A HA 0.427 4.747 4.320 0.000 0.000 0.309 39 A C -1.656 175.940 177.584 0.020 0.000 1.285 39 A CA -1.494 50.550 52.037 0.012 0.000 0.900 39 A CB 0.557 19.559 19.000 0.004 0.000 1.157 39 A HN -0.042 nan 8.150 nan 0.000 0.536 40 P HA -0.184 nan 4.420 nan 0.000 0.216 40 P C 1.501 178.830 177.300 0.050 0.000 1.150 40 P CA 1.028 64.154 63.100 0.042 0.000 0.837 40 P CB 0.265 31.990 31.700 0.042 0.000 0.786 41 Q N -0.899 118.923 119.800 0.037 0.000 2.096 41 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 41 Q C 2.034 177.982 176.000 -0.088 0.000 0.982 41 Q CA 1.246 57.056 55.803 0.011 0.000 0.850 41 Q CB -0.707 28.040 28.738 0.014 0.000 0.901 41 Q HN 0.272 nan 8.270 nan 0.000 0.422 42 I N 1.290 121.830 120.570 -0.051 0.000 2.163 42 I HA -0.275 3.896 4.170 0.000 0.000 0.240 42 I C 2.479 178.576 176.117 -0.033 0.000 1.081 42 I CA 1.419 62.679 61.300 -0.066 0.000 1.353 42 I CB -1.243 36.736 38.000 -0.035 0.000 1.054 42 I HN 0.325 nan 8.210 nan 0.000 0.407 43 R N 0.626 121.149 120.500 0.037 0.000 2.120 43 R HA -0.112 4.228 4.340 0.000 0.000 0.234 43 R C 2.195 178.652 176.300 0.261 0.000 1.123 43 R CA 1.742 57.929 56.100 0.144 0.000 0.975 43 R CB -1.079 29.321 30.300 0.167 0.000 0.866 43 R HN 0.253 nan 8.270 nan 0.000 0.446 44 S N 0.805 116.595 115.700 0.150 0.000 2.355 44 S HA -0.032 4.438 4.470 0.000 0.000 0.222 44 S C 2.139 176.837 174.600 0.164 0.000 1.031 44 S CA 1.145 59.471 58.200 0.210 0.000 0.993 44 S CB -0.188 63.162 63.200 0.249 0.000 0.859 44 S HN 0.576 nan 8.310 nan 0.000 0.453 45 A N 1.268 123.940 122.820 -0.245 0.000 1.929 45 A HA 0.161 4.481 4.320 0.000 0.000 0.216 45 A C 2.189 179.739 177.584 -0.056 0.000 1.176 45 A CA 1.059 52.795 52.037 -0.503 0.000 0.628 45 A CB -0.784 17.610 19.000 -1.011 0.000 0.816 45 A HN 0.551 nan 8.150 nan 0.000 0.444 46 L N -1.227 119.969 121.223 -0.046 0.000 1.997 46 L HA -0.312 4.028 4.340 0.000 0.000 0.216 46 L C 2.598 179.468 176.870 -0.000 0.000 1.074 46 L CA 2.130 56.939 54.840 -0.052 0.000 0.763 46 L CB -0.668 41.315 42.059 -0.127 0.000 0.890 46 L HN 0.523 nan 8.230 nan 0.000 0.434 47 H N -2.823 116.355 119.070 0.180 0.000 2.389 47 H HA -0.205 4.351 4.556 0.000 0.000 0.299 47 H C 1.860 177.400 175.328 0.353 0.000 1.081 47 H CA 1.776 58.014 56.048 0.317 0.000 1.345 47 H CB -0.090 29.820 29.762 0.247 0.000 1.393 47 H HN 0.299 nan 8.280 nan 0.000 0.520 48 Y N 0.816 121.304 120.300 0.314 0.000 2.181 48 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 48 Y C 2.482 178.504 175.900 0.202 0.000 1.146 48 Y CA 1.286 59.559 58.100 0.288 0.000 1.164 48 Y CB -0.428 38.282 38.460 0.417 0.000 0.982 48 Y HN 0.187 nan 8.280 nan 0.000 0.515 49 A N -0.125 122.793 122.820 0.165 0.000 1.897 49 A HA -0.070 4.251 4.320 0.000 0.000 0.215 49 A C 2.227 179.756 177.584 -0.091 0.000 1.181 49 A CA 1.438 53.487 52.037 0.020 0.000 0.620 49 A CB -0.974 18.068 19.000 0.071 0.000 0.821 49 A HN 0.522 nan 8.150 nan 0.000 0.443 50 L N -1.671 119.471 121.223 -0.134 0.000 2.395 50 L HA 0.078 4.418 4.340 0.000 0.000 0.218 50 L C -0.373 176.146 176.870 -0.585 0.000 1.130 50 L CA 0.320 54.923 54.840 -0.395 0.000 0.826 50 L CB -0.066 41.623 42.059 -0.617 0.000 0.941 50 L HN 0.310 nan 8.230 nan 0.000 0.451 51 F N -1.304 118.629 119.950 -0.028 0.000 2.477 51 F HA 0.384 4.911 4.527 0.000 0.000 0.335 51 F C 0.225 175.994 175.800 -0.052 0.000 1.130 51 F CA -0.430 57.560 58.000 -0.016 0.000 0.948 51 F CB 1.726 40.737 39.000 0.018 0.000 1.154 51 F HN -0.287 nan 8.300 nan 0.000 0.439 52 S N 0.495 116.269 115.700 0.125 0.000 2.685 52 S HA 0.751 5.221 4.470 0.000 0.000 0.282 52 S C -0.086 174.560 174.600 0.076 0.000 1.159 52 S CA -0.884 57.348 58.200 0.053 0.000 0.833 52 S CB 1.801 64.999 63.200 -0.004 0.000 1.151 52 S HN 0.797 nan 8.310 nan 0.000 0.485 53 G N -0.384 108.444 108.800 0.048 0.000 2.599 53 G HA2 0.550 4.510 3.960 0.000 0.000 0.264 53 G HA3 0.550 4.510 3.960 0.000 0.000 0.264 53 G C 0.573 175.501 174.900 0.047 0.000 1.200 53 G CA 0.308 45.437 45.100 0.049 0.000 0.896 53 G HN 1.432 nan 8.290 nan 0.000 0.536 54 G N -0.319 108.509 108.800 0.046 0.000 2.750 54 G HA2 -0.035 3.925 3.960 0.000 0.000 0.228 54 G HA3 -0.035 3.925 3.960 0.000 0.000 0.228 54 G C -0.239 174.696 174.900 0.058 0.000 1.367 54 G CA 0.110 45.235 45.100 0.042 0.000 0.871 54 G HN 0.951 nan 8.290 nan 0.000 0.560 55 K N 0.175 120.605 120.400 0.049 0.000 2.208 55 K HA 0.619 4.939 4.320 0.000 0.000 0.247 55 K C -0.020 176.604 176.600 0.040 0.000 0.953 55 K CA -0.907 55.417 56.287 0.062 0.000 0.837 55 K CB 1.987 34.525 32.500 0.063 0.000 1.131 55 K HN 0.863 nan 8.250 nan 0.000 0.431 56 R N 1.731 122.261 120.500 0.049 0.000 2.215 56 R HA 0.270 4.611 4.340 0.000 0.000 0.336 56 R C 0.722 176.990 176.300 -0.053 0.000 0.996 56 R CA -0.636 55.468 56.100 0.007 0.000 0.847 56 R CB 0.583 30.904 30.300 0.036 0.000 1.127 56 R HN 0.540 nan 8.270 nan 0.000 0.465 57 I N 3.155 123.675 120.570 -0.083 0.000 2.226 57 I HA -0.220 3.950 4.170 0.000 0.000 0.245 57 I C 2.067 178.122 176.117 -0.103 0.000 1.100 57 I CA 1.509 62.760 61.300 -0.081 0.000 1.374 57 I CB -0.022 37.904 38.000 -0.124 0.000 1.057 57 I HN 0.590 nan 8.210 nan 0.000 0.413 58 R N 0.346 120.742 120.500 -0.173 0.000 2.073 58 R HA -0.123 4.217 4.340 0.000 0.000 0.234 58 R C -0.313 175.811 176.300 -0.293 0.000 1.134 58 R CA 1.981 57.948 56.100 -0.221 0.000 0.952 58 R CB -1.872 28.280 30.300 -0.248 0.000 0.850 58 R HN 0.365 nan 8.270 nan 0.000 0.433 59 P HA -0.132 nan 4.420 nan 0.000 0.217 59 P C 1.007 178.074 177.300 -0.388 0.000 1.150 59 P CA 1.271 64.073 63.100 -0.497 0.000 0.832 59 P CB -0.003 31.259 31.700 -0.729 0.000 0.787 60 I N -1.434 119.043 120.570 -0.154 0.000 2.179 60 I HA -0.240 3.930 4.170 0.000 0.000 0.242 60 I C 2.275 178.313 176.117 -0.132 0.000 1.088 60 I CA 1.392 62.674 61.300 -0.030 0.000 1.357 60 I CB -0.781 37.251 38.000 0.053 0.000 1.051 60 I HN -0.111 nan 8.210 nan 0.000 0.409 61 L N -0.086 121.038 121.223 -0.164 0.000 2.046 61 L HA -0.201 4.139 4.340 0.000 0.000 0.208 61 L C 2.630 179.259 176.870 -0.401 0.000 1.077 61 L CA 1.001 55.706 54.840 -0.226 0.000 0.747 61 L CB -0.659 41.242 42.059 -0.263 0.000 0.896 61 L HN 0.084 nan 8.230 nan 0.000 0.432 62 V N -0.996 118.638 119.914 -0.467 0.000 2.287 62 V HA -0.334 3.786 4.120 0.000 0.000 0.248 62 V C 2.295 178.118 176.094 -0.452 0.000 1.053 62 V CA 1.931 63.932 62.300 -0.499 0.000 1.027 62 V CB -0.665 30.817 31.823 -0.568 0.000 0.646 62 V HN 0.299 nan 8.190 nan 0.000 0.447 63 Y N -0.349 119.689 120.300 -0.436 0.000 2.163 63 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 63 Y C 2.264 177.878 175.900 -0.477 0.000 1.136 63 Y CA 1.138 58.864 58.100 -0.624 0.000 1.147 63 Y CB -0.551 37.108 38.460 -1.335 0.000 0.987 63 Y HN 0.131 nan 8.280 nan 0.000 0.509 64 L N -1.292 119.807 121.223 -0.207 0.000 2.109 64 L HA -0.139 4.201 4.340 0.000 0.000 0.207 64 L C 2.562 179.353 176.870 -0.132 0.000 1.086 64 L CA 1.040 55.816 54.840 -0.107 0.000 0.760 64 L CB -0.774 41.255 42.059 -0.049 0.000 0.910 64 L HN 0.179 nan 8.230 nan 0.000 0.437 65 A N 0.205 122.933 122.820 -0.152 0.000 1.968 65 A HA -0.043 4.277 4.320 0.000 0.000 0.217 65 A C 2.357 179.871 177.584 -0.116 0.000 1.169 65 A CA 1.408 53.371 52.037 -0.124 0.000 0.638 65 A CB -0.962 18.003 19.000 -0.059 0.000 0.812 65 A HN 0.420 nan 8.150 nan 0.000 0.446 66 G N -0.387 108.340 108.800 -0.123 0.000 2.422 66 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 66 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 66 G C 1.123 175.999 174.900 -0.039 0.000 1.140 66 G CA 1.158 46.211 45.100 -0.079 0.000 0.775 66 G HN 0.425 nan 8.290 nan 0.000 0.545 67 D N 0.412 120.789 120.400 -0.038 0.000 2.117 67 D HA -0.028 4.612 4.640 0.000 0.000 0.198 67 D C 2.633 178.913 176.300 -0.033 0.000 0.982 67 D CA 0.324 54.321 54.000 -0.005 0.000 0.828 67 D CB -0.197 40.620 40.800 0.029 0.000 0.967 67 D HN 0.265 nan 8.370 nan 0.000 0.464 68 L N 0.534 121.690 121.223 -0.111 0.000 2.079 68 L HA -0.114 4.226 4.340 0.000 0.000 0.210 68 L C 1.994 178.851 176.870 -0.021 0.000 1.081 68 L CA 0.908 55.639 54.840 -0.182 0.000 0.752 68 L CB -0.379 41.343 42.059 -0.562 0.000 0.896 68 L HN 0.166 nan 8.230 nan 0.000 0.433 69 I N -4.543 116.028 120.570 0.002 0.000 3.914 69 I HA 0.182 4.352 4.170 0.000 0.000 0.333 69 I C -0.464 175.679 176.117 0.043 0.000 1.449 69 I CA -0.323 61.014 61.300 0.062 0.000 1.135 69 I CB 0.003 38.050 38.000 0.079 0.000 1.073 69 I HN 0.028 nan 8.210 nan 0.000 0.401 70 D N 1.574 121.991 120.400 0.029 0.000 2.708 70 D HA -0.161 4.479 4.640 0.000 0.000 0.236 70 D C 0.184 176.501 176.300 0.028 0.000 1.146 70 D CA 0.608 54.627 54.000 0.031 0.000 0.662 70 D CB -1.144 39.679 40.800 0.038 0.000 1.059 70 D HN 0.378 nan 8.370 nan 0.000 0.428 71 V N 0.445 120.371 119.914 0.020 0.000 2.785 71 V HA 0.106 4.226 4.120 0.000 0.000 0.300 71 V C 0.606 176.712 176.094 0.020 0.000 1.062 71 V CA -0.359 61.950 62.300 0.016 0.000 1.029 71 V CB 1.788 33.614 31.823 0.005 0.000 1.024 71 V HN 0.126 nan 8.190 nan 0.000 0.477 72 D N 3.357 123.768 120.400 0.018 0.000 2.533 72 D HA -0.001 4.639 4.640 0.000 0.000 0.236 72 D C 1.021 177.337 176.300 0.027 0.000 1.137 72 D CA 0.724 54.737 54.000 0.022 0.000 0.867 72 D CB 0.921 41.731 40.800 0.017 0.000 1.170 72 D HN 0.621 nan 8.370 nan 0.000 0.474 73 Q N 2.533 122.360 119.800 0.045 0.000 2.297 73 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 73 Q C 1.909 177.937 176.000 0.046 0.000 0.962 73 Q CA 0.928 56.777 55.803 0.077 0.000 0.879 73 Q CB 0.111 28.904 28.738 0.090 0.000 0.947 73 Q HN 0.752 nan 8.270 nan 0.000 0.462 74 G N 0.421 109.229 108.800 0.013 0.000 2.421 74 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 74 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 74 G C 1.518 176.382 174.900 -0.061 0.000 1.171 74 G CA 0.758 45.845 45.100 -0.023 0.000 0.775 74 G HN 0.208 nan 8.290 nan 0.000 0.543 75 V N 1.084 120.979 119.914 -0.032 0.000 2.332 75 V HA -0.159 3.961 4.120 0.000 0.000 0.248 75 V C 2.931 178.971 176.094 -0.090 0.000 1.055 75 V CA 1.520 63.793 62.300 -0.045 0.000 1.038 75 V CB -0.487 31.322 31.823 -0.024 0.000 0.651 75 V HN 0.345 nan 8.190 nan 0.000 0.450 76 L N -0.274 120.901 121.223 -0.081 0.000 2.079 76 L HA -0.204 4.136 4.340 0.000 0.000 0.210 76 L C 2.447 179.156 176.870 -0.269 0.000 1.081 76 L CA 1.606 56.350 54.840 -0.160 0.000 0.752 76 L CB -0.839 41.203 42.059 -0.029 0.000 0.896 76 L HN 0.369 nan 8.230 nan 0.000 0.433 77 D N 0.421 120.723 120.400 -0.163 0.000 2.116 77 D HA -0.196 4.444 4.640 0.000 0.000 0.193 77 D C 2.216 178.275 176.300 -0.402 0.000 0.998 77 D CA 1.517 55.301 54.000 -0.361 0.000 0.836 77 D CB -0.136 40.140 40.800 -0.874 0.000 0.951 77 D HN 0.352 nan 8.370 nan 0.000 0.449 78 I N 0.730 121.127 120.570 -0.290 0.000 2.202 78 I HA -0.211 3.959 4.170 0.000 0.000 0.242 78 I C 2.522 178.614 176.117 -0.043 0.000 1.091 78 I CA 0.716 61.989 61.300 -0.046 0.000 1.368 78 I CB -0.173 37.831 38.000 0.007 0.000 1.058 78 I HN -0.060 nan 8.210 nan 0.000 0.410 79 I N 0.901 121.401 120.570 -0.117 0.000 2.179 79 I HA -0.289 3.881 4.170 0.000 0.000 0.242 79 I C 2.782 178.797 176.117 -0.171 0.000 1.088 79 I CA 1.429 62.650 61.300 -0.131 0.000 1.357 79 I CB -0.542 37.362 38.000 -0.161 0.000 1.051 79 I HN 0.193 nan 8.210 nan 0.000 0.409 80 A N 0.663 123.315 122.820 -0.279 0.000 1.972 80 A HA -0.099 4.221 4.320 0.000 0.000 0.219 80 A C 2.511 180.025 177.584 -0.116 0.000 1.169 80 A CA 1.720 53.555 52.037 -0.337 0.000 0.635 80 A CB -0.640 17.969 19.000 -0.651 0.000 0.810 80 A HN 0.446 nan 8.150 nan 0.000 0.446 81 A N -0.068 122.784 122.820 0.053 0.000 1.872 81 A HA 0.233 4.554 4.320 0.000 0.000 0.214 81 A C 2.516 180.160 177.584 0.101 0.000 1.187 81 A CA 1.838 53.998 52.037 0.205 0.000 0.614 81 A CB -1.068 18.114 19.000 0.304 0.000 0.826 81 A HN 1.021 nan 8.150 nan 0.000 0.442 82 A N -0.430 122.419 122.820 0.049 0.000 1.908 82 A HA -0.088 4.232 4.320 0.000 0.000 0.218 82 A C 2.212 179.805 177.584 0.014 0.000 1.181 82 A CA 1.575 53.627 52.037 0.025 0.000 0.627 82 A CB -0.611 18.394 19.000 0.009 0.000 0.818 82 A HN 0.477 nan 8.150 nan 0.000 0.445 83 L N -1.020 120.189 121.223 -0.024 0.000 2.056 83 L HA -0.151 4.189 4.340 0.000 0.000 0.207 83 L C 2.747 179.623 176.870 0.010 0.000 1.078 83 L CA 1.392 56.212 54.840 -0.033 0.000 0.749 83 L CB -0.264 41.726 42.059 -0.115 0.000 0.901 83 L HN 0.329 nan 8.230 nan 0.000 0.433 84 E N 0.007 120.213 120.200 0.010 0.000 2.072 84 E HA -0.176 4.174 4.350 0.000 0.000 0.191 84 E C 2.301 178.950 176.600 0.081 0.000 0.985 84 E CA 1.063 57.505 56.400 0.069 0.000 0.801 84 E CB -0.195 29.575 29.700 0.118 0.000 0.750 84 E HN 0.431 nan 8.360 nan 0.000 0.452 85 L N 0.322 121.581 121.223 0.060 0.000 2.012 85 L HA -0.212 4.128 4.340 0.000 0.000 0.210 85 L C 2.492 179.418 176.870 0.093 0.000 1.073 85 L CA 1.671 56.535 54.840 0.040 0.000 0.748 85 L CB -0.616 41.455 42.059 0.021 0.000 0.891 85 L HN 0.125 nan 8.230 nan 0.000 0.431 86 T N -2.298 112.329 114.554 0.120 0.000 2.674 86 T HA -0.266 4.084 4.350 0.000 0.000 0.265 86 T C 1.830 176.622 174.700 0.154 0.000 1.039 86 T CA 1.679 63.909 62.100 0.217 0.000 1.150 86 T CB -0.390 68.573 68.868 0.157 0.000 0.864 86 T HN 0.395 nan 8.240 nan 0.000 0.427 87 H N 0.248 119.315 119.070 -0.006 0.000 2.319 87 H HA -0.089 4.467 4.556 0.000 0.000 0.299 87 H C 2.518 177.793 175.328 -0.089 0.000 1.092 87 H CA 1.597 57.608 56.048 -0.063 0.000 1.302 87 H CB -0.973 28.758 29.762 -0.050 0.000 1.373 87 H HN 0.415 nan 8.280 nan 0.000 0.497 88 C N 0.583 119.799 119.300 -0.140 0.000 2.432 88 C HA -0.148 4.312 4.460 0.000 0.000 0.277 88 C C 2.750 177.647 174.990 -0.156 0.000 1.249 88 C CA 1.147 60.050 59.018 -0.192 0.000 1.725 88 C CB -1.753 25.933 27.740 -0.091 0.000 2.028 88 C HN 0.803 nan 8.230 nan 0.000 0.477 89 Y N 3.064 123.266 120.300 -0.164 0.000 2.114 89 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 89 Y C 2.517 178.260 175.900 -0.262 0.000 1.165 89 Y CA 2.558 60.519 58.100 -0.231 0.000 1.148 89 Y CB -1.265 37.051 38.460 -0.240 0.000 0.972 89 Y HN 0.448 nan 8.280 nan 0.000 0.504 90 S N 0.605 115.692 115.700 -1.022 0.000 2.382 90 S HA -0.188 4.282 4.470 0.000 0.000 0.228 90 S C 1.999 176.370 174.600 -0.383 0.000 1.027 90 S CA 1.494 59.166 58.200 -0.880 0.000 0.991 90 S CB -1.136 61.671 63.200 -0.655 0.000 0.823 90 S HN 0.582 nan 8.310 nan 0.000 0.469 91 L N 0.672 121.692 121.223 -0.337 0.000 2.046 91 L HA -0.019 4.321 4.340 0.000 0.000 0.208 91 L C 2.664 179.495 176.870 -0.066 0.000 1.077 91 L CA 1.360 56.076 54.840 -0.206 0.000 0.747 91 L CB -0.652 41.240 42.059 -0.279 0.000 0.896 91 L HN 0.312 nan 8.230 nan 0.000 0.432 92 I N -0.923 119.625 120.570 -0.037 0.000 2.163 92 I HA -0.350 3.820 4.170 0.000 0.000 0.243 92 I C 2.489 178.728 176.117 0.203 0.000 1.085 92 I CA 1.524 62.889 61.300 0.108 0.000 1.347 92 I CB -0.484 37.593 38.000 0.128 0.000 1.044 92 I HN 0.311 nan 8.210 nan 0.000 0.408 93 H N 0.058 119.117 119.070 -0.019 0.000 2.357 93 H HA -0.140 4.416 4.556 0.000 0.000 0.301 93 H C 1.669 176.970 175.328 -0.046 0.000 1.082 93 H CA 0.993 57.031 56.048 -0.017 0.000 1.342 93 H CB 0.125 29.893 29.762 0.010 0.000 1.389 93 H HN 0.318 nan 8.280 nan 0.000 0.511 94 D N 0.507 120.942 120.400 0.059 0.000 2.178 94 D HA -0.116 4.524 4.640 0.000 0.000 0.202 94 D C 1.578 177.890 176.300 0.020 0.000 0.974 94 D CA 0.819 54.828 54.000 0.015 0.000 0.841 94 D CB -0.345 40.448 40.800 -0.011 0.000 0.953 94 D HN 0.317 nan 8.370 nan 0.000 0.478 95 D N 0.192 120.623 120.400 0.052 0.000 2.218 95 D HA -0.042 4.598 4.640 0.000 0.000 0.204 95 D C 0.782 177.102 176.300 0.035 0.000 0.976 95 D CA 0.175 54.242 54.000 0.113 0.000 0.853 95 D CB -0.054 40.876 40.800 0.218 0.000 0.939 95 D HN 0.238 nan 8.370 nan 0.000 0.481 96 L N 0.882 122.010 121.223 -0.159 0.000 2.499 96 L HA -0.033 4.307 4.340 0.000 0.000 0.281 96 L C -1.116 175.599 176.870 -0.257 0.000 1.234 96 L CA -0.983 53.594 54.840 -0.438 0.000 0.839 96 L CB 0.166 42.053 42.059 -0.287 0.000 1.104 96 L HN -0.130 nan 8.230 nan 0.000 0.500 97 P HA -0.158 nan 4.420 nan 0.000 0.219 97 P C 1.060 178.318 177.300 -0.069 0.000 1.146 97 P CA 1.251 64.292 63.100 -0.098 0.000 0.808 97 P CB 0.182 31.842 31.700 -0.067 0.000 0.779 98 A N -2.255 120.513 122.820 -0.087 0.000 2.067 98 A HA -0.086 4.234 4.320 0.000 0.000 0.219 98 A C 1.803 179.359 177.584 -0.046 0.000 1.158 98 A CA 1.371 53.372 52.037 -0.061 0.000 0.661 98 A CB -0.775 18.183 19.000 -0.071 0.000 0.801 98 A HN 0.120 nan 8.150 nan 0.000 0.452 99 M N -2.101 117.469 119.600 -0.049 0.000 2.441 99 M HA 0.176 4.656 4.480 0.000 0.000 0.192 99 M C 0.566 176.858 176.300 -0.013 0.000 1.591 99 M CA -0.009 55.274 55.300 -0.027 0.000 1.796 99 M CB -0.410 32.176 32.600 -0.024 0.000 1.011 99 M HN 0.025 nan 8.290 nan 0.000 0.839 100 D N 1.037 121.436 120.400 -0.002 0.000 2.317 100 D HA -0.044 4.597 4.640 0.000 0.000 0.211 100 D C 0.072 176.388 176.300 0.025 0.000 0.966 100 D CA 0.610 54.619 54.000 0.016 0.000 0.876 100 D CB -0.379 40.437 40.800 0.028 0.000 0.927 100 D HN 0.563 nan 8.370 nan 0.000 0.519 101 N N 1.451 120.163 118.700 0.021 0.000 2.708 101 N HA -0.146 4.594 4.740 0.000 0.000 0.255 101 N C -1.468 174.099 175.510 0.094 0.000 1.046 101 N CA 0.055 53.132 53.050 0.045 0.000 0.715 101 N CB -0.539 37.965 38.487 0.028 0.000 0.895 101 N HN 0.031 nan 8.380 nan 0.000 0.545 102 D N 1.149 121.632 120.400 0.138 0.000 2.317 102 D HA 0.144 4.784 4.640 0.000 0.000 0.234 102 D C 0.767 177.161 176.300 0.157 0.000 1.112 102 D CA -0.354 53.724 54.000 0.130 0.000 0.840 102 D CB 1.301 42.165 40.800 0.105 0.000 1.078 102 D HN 0.204 nan 8.370 nan 0.000 0.486 103 D N 1.086 121.539 120.400 0.089 0.000 2.183 103 D HA -0.027 4.613 4.640 0.000 0.000 0.203 103 D C 0.275 176.570 176.300 -0.008 0.000 0.969 103 D CA 0.895 54.909 54.000 0.024 0.000 0.842 103 D CB 0.380 41.194 40.800 0.024 0.000 0.957 103 D HN 0.275 nan 8.370 nan 0.000 0.484 104 L N 0.081 121.319 121.223 0.025 0.000 2.333 104 L HA 0.368 4.708 4.340 0.000 0.000 0.280 104 L C 0.134 177.028 176.870 0.040 0.000 1.004 104 L CA -0.717 54.140 54.840 0.028 0.000 0.820 104 L CB 2.128 44.202 42.059 0.026 0.000 1.247 104 L HN -0.301 nan 8.230 nan 0.000 0.416 105 R N 3.873 124.398 120.500 0.043 0.000 2.255 105 R HA 0.652 4.992 4.340 0.000 0.000 0.326 105 R C 0.332 176.645 176.300 0.020 0.000 0.986 105 R CA -0.141 55.980 56.100 0.035 0.000 0.847 105 R CB 0.421 30.744 30.300 0.038 0.000 1.111 105 R HN 0.667 nan 8.270 nan 0.000 0.452 106 R N 2.107 122.617 120.500 0.018 0.000 3.943 106 R HA -0.266 4.074 4.340 0.000 0.000 0.368 106 R C 0.985 177.296 176.300 0.017 0.000 0.242 106 R CA 1.514 57.623 56.100 0.014 0.000 1.197 106 R CB -1.820 28.484 30.300 0.007 0.000 0.990 106 R HN 0.772 nan 8.270 nan 0.000 0.565 107 G N 2.288 111.098 108.800 0.016 0.000 2.796 107 G HA2 0.057 4.017 3.960 0.000 0.000 0.210 107 G HA3 0.057 4.017 3.960 0.000 0.000 0.210 107 G C 0.184 175.099 174.900 0.026 0.000 1.146 107 G CA 0.479 45.590 45.100 0.019 0.000 0.779 107 G HN 0.499 nan 8.290 nan 0.000 0.535 108 K N 0.544 120.963 120.400 0.031 0.000 2.123 108 K HA 0.573 4.893 4.320 0.000 0.000 0.248 108 K C -3.063 173.584 176.600 0.078 0.000 0.969 108 K CA -2.172 54.149 56.287 0.057 0.000 0.882 108 K CB 1.615 34.150 32.500 0.058 0.000 1.080 108 K HN -0.260 nan 8.250 nan 0.000 0.441 109 P HA -0.099 nan 4.420 nan 0.000 0.264 109 P C -0.463 176.925 177.300 0.146 0.000 1.183 109 P CA 0.186 63.332 63.100 0.076 0.000 0.763 109 P CB 0.595 32.319 31.700 0.040 0.000 0.807 110 S N 1.901 117.618 115.700 0.028 0.000 2.608 110 S HA 0.004 4.474 4.470 0.000 0.000 0.261 110 S C 1.493 176.153 174.600 0.100 0.000 1.314 110 S CA -0.525 57.708 58.200 0.055 0.000 0.992 110 S CB -0.069 63.103 63.200 -0.047 0.000 0.935 110 S HN 0.622 nan 8.310 nan 0.000 0.564 111 C N 1.598 121.049 119.300 0.251 0.000 2.413 111 C HA -0.134 4.326 4.460 0.000 0.000 0.277 111 C C 2.760 177.911 174.990 0.267 0.000 1.265 111 C CA 1.446 60.675 59.018 0.352 0.000 1.752 111 C CB -1.979 25.959 27.740 0.329 0.000 1.998 111 C HN 1.024 nan 8.230 nan 0.000 0.489 112 H N -0.486 118.688 119.070 0.173 0.000 2.502 112 H HA 0.054 4.610 4.556 0.000 0.000 0.283 112 H C 1.645 177.029 175.328 0.093 0.000 1.015 112 H CA 0.901 57.026 56.048 0.128 0.000 1.298 112 H CB -0.418 29.394 29.762 0.084 0.000 1.411 112 H HN 0.389 nan 8.280 nan 0.000 0.556 113 K N 1.154 121.347 120.400 -0.346 0.000 2.137 113 K HA 0.178 4.498 4.320 0.000 0.000 0.202 113 K C 2.356 178.863 176.600 -0.156 0.000 1.052 113 K CA 1.034 57.193 56.287 -0.213 0.000 0.961 113 K CB -0.279 32.072 32.500 -0.248 0.000 0.741 113 K HN 0.356 nan 8.250 nan 0.000 0.452 114 A N -0.010 122.696 122.820 -0.190 0.000 2.014 114 A HA 0.059 4.379 4.320 0.000 0.000 0.218 114 A C 1.261 178.473 177.584 -0.620 0.000 1.163 114 A CA 1.005 52.773 52.037 -0.448 0.000 0.652 114 A CB -0.130 18.395 19.000 -0.792 0.000 0.808 114 A HN 0.133 nan 8.150 nan 0.000 0.449 115 F N -0.643 119.216 119.950 -0.153 0.000 2.126 115 F HA 0.403 4.930 4.527 0.000 0.000 0.200 115 F C -0.035 175.750 175.800 -0.025 0.000 1.294 115 F CA 0.059 58.009 58.000 -0.083 0.000 1.267 115 F CB 0.033 39.000 39.000 -0.055 0.000 1.855 115 F HN 0.236 nan 8.300 nan 0.000 0.193 116 D N -1.583 118.976 120.400 0.266 0.000 2.626 116 D HA 0.253 4.893 4.640 0.000 0.000 0.278 116 D C -0.151 176.257 176.300 0.180 0.000 1.211 116 D CA -0.591 53.510 54.000 0.169 0.000 0.903 116 D CB 0.822 41.691 40.800 0.114 0.000 1.408 116 D HN 0.287 nan 8.370 nan 0.000 0.454 117 E N -0.259 120.026 120.200 0.141 0.000 2.077 117 E HA -0.166 4.184 4.350 0.000 0.000 0.193 117 E C 1.971 178.602 176.600 0.052 0.000 0.989 117 E CA 1.328 57.785 56.400 0.096 0.000 0.800 117 E CB -0.205 29.510 29.700 0.025 0.000 0.746 117 E HN 0.524 nan 8.360 nan 0.000 0.452 118 A N 0.862 123.708 122.820 0.044 0.000 1.908 118 A HA -0.214 4.106 4.320 0.000 0.000 0.218 118 A C 2.364 179.967 177.584 0.033 0.000 1.181 118 A CA 2.035 54.088 52.037 0.026 0.000 0.627 118 A CB -0.876 18.139 19.000 0.025 0.000 0.818 118 A HN 0.190 nan 8.150 nan 0.000 0.445 119 T N 0.033 114.615 114.554 0.047 0.000 2.812 119 T HA 0.075 4.425 4.350 0.000 0.000 0.264 119 T C 2.240 176.948 174.700 0.014 0.000 1.042 119 T CA 1.347 63.450 62.100 0.004 0.000 1.140 119 T CB -0.413 68.440 68.868 -0.024 0.000 0.870 119 T HN 0.602 nan 8.240 nan 0.000 0.445 120 A N 1.345 124.215 122.820 0.084 0.000 1.883 120 A HA -0.055 4.265 4.320 0.000 0.000 0.217 120 A C 2.251 179.942 177.584 0.178 0.000 1.186 120 A CA 1.341 53.463 52.037 0.143 0.000 0.624 120 A CB -0.818 18.307 19.000 0.209 0.000 0.822 120 A HN 0.515 nan 8.150 nan 0.000 0.444 121 I N -0.482 120.141 120.570 0.089 0.000 2.142 121 I HA -0.270 3.901 4.170 0.000 0.000 0.240 121 I C 2.431 178.685 176.117 0.228 0.000 1.078 121 I CA 1.284 62.616 61.300 0.054 0.000 1.343 121 I CB -0.390 37.558 38.000 -0.087 0.000 1.046 121 I HN 0.271 nan 8.210 nan 0.000 0.405 122 L N -0.276 121.007 121.223 0.101 0.000 2.056 122 L HA -0.179 4.161 4.340 0.000 0.000 0.207 122 L C 2.584 179.484 176.870 0.050 0.000 1.078 122 L CA 0.902 55.779 54.840 0.063 0.000 0.749 122 L CB -0.491 41.579 42.059 0.018 0.000 0.901 122 L HN 0.086 nan 8.230 nan 0.000 0.433 123 V N 0.037 119.976 119.914 0.042 0.000 2.358 123 V HA -0.193 3.928 4.120 0.000 0.000 0.246 123 V C 2.583 178.687 176.094 0.015 0.000 1.047 123 V CA 1.969 64.270 62.300 0.002 0.000 1.035 123 V CB -0.961 30.840 31.823 -0.038 0.000 0.658 123 V HN 0.566 nan 8.190 nan 0.000 0.452 124 G N -0.293 108.560 108.800 0.088 0.000 2.491 124 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 124 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 124 G C 1.240 176.037 174.900 -0.171 0.000 1.180 124 G CA 1.256 46.332 45.100 -0.039 0.000 0.774 124 G HN 0.502 nan 8.290 nan 0.000 0.562 125 D N 0.481 120.868 120.400 -0.022 0.000 2.116 125 D HA -0.081 4.559 4.640 0.000 0.000 0.193 125 D C 2.646 178.849 176.300 -0.161 0.000 0.998 125 D CA 1.449 55.386 54.000 -0.105 0.000 0.836 125 D CB -0.830 39.981 40.800 0.018 0.000 0.951 125 D HN 0.334 nan 8.370 nan 0.000 0.449 126 G N 0.024 108.768 108.800 -0.093 0.000 2.408 126 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 126 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 126 G C 1.656 176.492 174.900 -0.107 0.000 1.150 126 G CA 0.374 45.422 45.100 -0.087 0.000 0.776 126 G HN 0.188 nan 8.290 nan 0.000 0.542 127 M N -0.022 119.511 119.600 -0.111 0.000 2.117 127 M HA -0.123 4.358 4.480 0.000 0.000 0.262 127 M C 2.668 178.886 176.300 -0.135 0.000 1.065 127 M CA 1.864 57.110 55.300 -0.090 0.000 1.114 127 M CB -0.320 32.263 32.600 -0.028 0.000 1.361 127 M HN 0.395 nan 8.290 nan 0.000 0.408 128 Q N 0.440 120.046 119.800 -0.323 0.000 2.030 128 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 128 Q C 1.956 177.827 176.000 -0.214 0.000 0.986 128 Q CA 2.315 57.865 55.803 -0.421 0.000 0.843 128 Q CB -0.196 27.996 28.738 -0.910 0.000 0.904 128 Q HN 0.515 nan 8.270 nan 0.000 0.420 129 A N 0.490 123.199 122.820 -0.186 0.000 1.933 129 A HA -0.171 4.149 4.320 0.000 0.000 0.218 129 A C 2.005 179.545 177.584 -0.072 0.000 1.175 129 A CA 1.396 53.368 52.037 -0.109 0.000 0.628 129 A CB -0.760 18.185 19.000 -0.092 0.000 0.814 129 A HN 0.515 nan 8.150 nan 0.000 0.444 130 L N -0.227 120.953 121.223 -0.071 0.000 2.027 130 L HA -0.039 4.301 4.340 0.000 0.000 0.206 130 L C 2.720 179.575 176.870 -0.026 0.000 1.074 130 L CA 2.093 56.907 54.840 -0.044 0.000 0.745 130 L CB -0.908 41.123 42.059 -0.046 0.000 0.898 130 L HN 0.354 nan 8.230 nan 0.000 0.433 131 A N -0.192 122.613 122.820 -0.025 0.000 1.927 131 A HA -0.268 4.052 4.320 0.000 0.000 0.220 131 A C 2.251 179.833 177.584 -0.003 0.000 1.185 131 A CA 2.560 54.595 52.037 -0.003 0.000 0.639 131 A CB -1.006 17.996 19.000 0.004 0.000 0.820 131 A HN 0.548 nan 8.150 nan 0.000 0.451 132 I N -1.205 119.355 120.570 -0.017 0.000 2.286 132 I HA -0.184 3.986 4.170 0.000 0.000 0.245 132 I C 2.467 178.580 176.117 -0.007 0.000 1.104 132 I CA 1.512 62.804 61.300 -0.013 0.000 1.397 132 I CB -0.323 37.663 38.000 -0.024 0.000 1.072 132 I HN 0.496 nan 8.210 nan 0.000 0.417 133 E N 1.010 121.203 120.200 -0.011 0.000 2.038 133 E HA -0.216 4.134 4.350 0.000 0.000 0.195 133 E C 2.301 178.906 176.600 0.008 0.000 1.000 133 E CA 1.845 58.242 56.400 -0.005 0.000 0.803 133 E CB 0.061 29.754 29.700 -0.011 0.000 0.750 133 E HN 0.229 nan 8.360 nan 0.000 0.448 134 V N 1.142 121.065 119.914 0.015 0.000 2.332 134 V HA -0.296 3.825 4.120 0.000 0.000 0.248 134 V C 2.452 178.574 176.094 0.046 0.000 1.055 134 V CA 1.745 64.069 62.300 0.040 0.000 1.038 134 V CB -0.502 31.355 31.823 0.057 0.000 0.651 134 V HN 0.343 nan 8.190 nan 0.000 0.450 135 L N -0.911 120.330 121.223 0.029 0.000 1.994 135 L HA -0.194 4.146 4.340 0.000 0.000 0.208 135 L C 2.423 179.304 176.870 0.020 0.000 1.071 135 L CA 1.648 56.501 54.840 0.021 0.000 0.745 135 L CB -0.526 41.539 42.059 0.009 0.000 0.892 135 L HN 0.290 nan 8.230 nan 0.000 0.431 136 L N -1.262 119.970 121.223 0.015 0.000 2.027 136 L HA -0.245 4.095 4.340 0.000 0.000 0.206 136 L C 2.583 179.463 176.870 0.017 0.000 1.074 136 L CA 1.411 56.258 54.840 0.012 0.000 0.745 136 L CB -0.356 41.707 42.059 0.007 0.000 0.898 136 L HN 0.354 nan 8.230 nan 0.000 0.433 137 M N -1.078 118.535 119.600 0.020 0.000 2.287 137 M HA -0.070 4.410 4.480 0.000 0.000 0.266 137 M C 2.329 178.649 176.300 0.034 0.000 1.079 137 M CA 1.210 56.524 55.300 0.023 0.000 1.146 137 M CB 0.071 32.682 32.600 0.019 0.000 1.374 137 M HN 0.091 nan 8.290 nan 0.000 0.435 138 R N 0.096 120.625 120.500 0.048 0.000 2.161 138 R HA 0.115 4.455 4.340 0.000 0.000 0.213 138 R C 1.921 178.254 176.300 0.055 0.000 1.055 138 R CA 0.829 56.970 56.100 0.069 0.000 0.996 138 R CB -0.565 29.806 30.300 0.118 0.000 0.901 138 R HN 0.419 nan 8.270 nan 0.000 0.456 139 L N 0.328 121.574 121.223 0.039 0.000 2.270 139 L HA 0.005 4.345 4.340 0.000 0.000 0.210 139 L C 2.089 178.971 176.870 0.021 0.000 1.104 139 L CA 0.618 55.474 54.840 0.025 0.000 0.804 139 L CB -0.218 41.850 42.059 0.016 0.000 0.937 139 L HN 0.047 nan 8.230 nan 0.000 0.450 140 S N 0.272 115.985 115.700 0.021 0.000 2.399 140 S HA -0.074 4.396 4.470 0.000 0.000 0.231 140 S C -0.477 174.132 174.600 0.015 0.000 1.022 140 S CA 1.225 59.434 58.200 0.016 0.000 0.983 140 S CB -0.800 62.409 63.200 0.014 0.000 0.803 140 S HN 0.369 nan 8.310 nan 0.000 0.480 141 P HA 0.167 nan 4.420 nan 0.000 0.231 141 P C 0.857 178.168 177.300 0.017 0.000 1.168 141 P CA 0.576 63.687 63.100 0.018 0.000 0.779 141 P CB 0.049 31.763 31.700 0.024 0.000 0.844 142 L N -2.540 118.694 121.223 0.018 0.000 2.357 142 L HA 0.162 4.502 4.340 0.000 0.000 0.211 142 L C 0.473 177.349 176.870 0.010 0.000 1.075 142 L CA 0.314 55.164 54.840 0.016 0.000 0.830 142 L CB -0.129 41.941 42.059 0.019 0.000 0.996 142 L HN -0.036 nan 8.230 nan 0.000 0.467 143 L N -0.713 120.515 121.223 0.009 0.000 2.323 143 L HA 0.561 4.901 4.340 0.000 0.000 0.265 143 L C -2.289 174.582 176.870 0.002 0.000 1.012 143 L CA -2.140 52.703 54.840 0.006 0.000 0.820 143 L CB 1.002 43.066 42.059 0.008 0.000 1.334 143 L HN -0.280 nan 8.230 nan 0.000 0.427 144 P HA 0.139 nan 4.420 nan 0.000 0.269 144 P C 0.027 177.328 177.300 0.001 0.000 1.209 144 P CA -0.084 63.011 63.100 -0.008 0.000 0.776 144 P CB 0.597 32.284 31.700 -0.022 0.000 0.876 145 A N 3.122 125.943 122.820 0.001 0.000 1.978 145 A HA -0.179 4.141 4.320 0.000 0.000 0.220 145 A C 2.117 179.706 177.584 0.009 0.000 1.170 145 A CA 2.119 54.159 52.037 0.006 0.000 0.636 145 A CB -1.540 17.462 19.000 0.004 0.000 0.810 145 A HN 0.572 nan 8.150 nan 0.000 0.448 146 A N -0.706 122.121 122.820 0.011 0.000 1.908 146 A HA -0.235 4.085 4.320 0.000 0.000 0.218 146 A C 2.132 179.731 177.584 0.025 0.000 1.181 146 A CA 1.696 53.744 52.037 0.020 0.000 0.627 146 A CB -0.539 18.477 19.000 0.026 0.000 0.818 146 A HN 0.668 nan 8.150 nan 0.000 0.445 147 Q N -0.563 119.252 119.800 0.026 0.000 2.119 147 Q HA -0.083 4.258 4.340 0.000 0.000 0.201 147 Q C 2.167 178.178 176.000 0.018 0.000 0.972 147 Q CA 1.413 57.233 55.803 0.028 0.000 0.847 147 Q CB -0.335 28.422 28.738 0.030 0.000 0.903 147 Q HN 0.505 nan 8.270 nan 0.000 0.433 148 V N 0.492 120.415 119.914 0.014 0.000 2.287 148 V HA -0.269 3.851 4.120 0.000 0.000 0.248 148 V C 2.293 178.393 176.094 0.010 0.000 1.053 148 V CA 1.614 63.920 62.300 0.010 0.000 1.027 148 V CB -0.609 31.220 31.823 0.010 0.000 0.646 148 V HN 0.182 nan 8.190 nan 0.000 0.447 149 V N 0.245 120.166 119.914 0.012 0.000 2.255 149 V HA -0.284 3.836 4.120 0.000 0.000 0.247 149 V C 2.698 178.799 176.094 0.012 0.000 1.051 149 V CA 2.233 64.540 62.300 0.011 0.000 1.018 149 V CB -1.160 30.670 31.823 0.012 0.000 0.641 149 V HN 0.576 nan 8.190 nan 0.000 0.445 150 A N -0.526 122.303 122.820 0.016 0.000 1.969 150 A HA -0.134 4.186 4.320 0.000 0.000 0.218 150 A C 2.171 179.763 177.584 0.014 0.000 1.169 150 A CA 1.682 53.730 52.037 0.017 0.000 0.635 150 A CB -0.531 18.483 19.000 0.024 0.000 0.810 150 A HN 0.515 nan 8.150 nan 0.000 0.445 151 I N -0.286 120.290 120.570 0.011 0.000 2.226 151 I HA -0.216 3.954 4.170 0.000 0.000 0.245 151 I C 2.457 178.575 176.117 0.002 0.000 1.100 151 I CA 1.795 63.097 61.300 0.004 0.000 1.374 151 I CB -0.345 37.654 38.000 -0.002 0.000 1.057 151 I HN 0.268 nan 8.210 nan 0.000 0.413 152 T N -0.754 113.803 114.554 0.004 0.000 2.904 152 T HA -0.196 4.155 4.350 0.000 0.000 0.267 152 T C 1.760 176.464 174.700 0.007 0.000 1.059 152 T CA 0.920 63.022 62.100 0.004 0.000 1.137 152 T CB -0.176 68.694 68.868 0.004 0.000 0.879 152 T HN 0.248 nan 8.240 nan 0.000 0.467 153 Q N 0.964 120.769 119.800 0.009 0.000 2.061 153 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 153 Q C 2.278 178.286 176.000 0.013 0.000 0.984 153 Q CA 1.509 57.318 55.803 0.011 0.000 0.846 153 Q CB -0.648 28.098 28.738 0.012 0.000 0.902 153 Q HN 0.349 nan 8.270 nan 0.000 0.421 154 V N 0.409 120.331 119.914 0.013 0.000 2.282 154 V HA -0.276 3.844 4.120 0.000 0.000 0.249 154 V C 2.202 178.306 176.094 0.016 0.000 1.057 154 V CA 1.808 64.117 62.300 0.016 0.000 1.032 154 V CB -0.725 31.107 31.823 0.015 0.000 0.645 154 V HN 0.424 nan 8.190 nan 0.000 0.447 155 L N -0.463 120.767 121.223 0.012 0.000 2.056 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.314 179.201 176.870 0.028 0.000 1.078 155 L CA 1.714 56.564 54.840 0.017 0.000 0.749 155 L CB -0.421 41.644 42.059 0.011 0.000 0.901 155 L HN 0.095 nan 8.230 nan 0.000 0.433 156 V N -0.096 119.832 119.914 0.022 0.000 2.548 156 V HA -0.231 3.889 4.120 0.000 0.000 0.249 156 V C 2.122 178.232 176.094 0.027 0.000 1.055 156 V CA 1.895 64.210 62.300 0.024 0.000 1.065 156 V CB -0.676 31.155 31.823 0.013 0.000 0.681 156 V HN 0.571 nan 8.190 nan 0.000 0.462 157 N N 0.158 118.873 118.700 0.024 0.000 2.216 157 N HA -0.094 4.646 4.740 0.000 0.000 0.183 157 N C 1.845 177.373 175.510 0.029 0.000 1.017 157 N CA 1.127 54.191 53.050 0.024 0.000 0.861 157 N CB -0.192 38.307 38.487 0.020 0.000 0.986 157 N HN 0.476 nan 8.380 nan 0.000 0.428 158 A N 0.631 123.470 122.820 0.032 0.000 2.016 158 A HA -0.048 4.272 4.320 0.000 0.000 0.217 158 A C 2.203 179.814 177.584 0.045 0.000 1.162 158 A CA 1.301 53.359 52.037 0.035 0.000 0.662 158 A CB -0.275 18.745 19.000 0.033 0.000 0.812 158 A HN 0.374 nan 8.150 nan 0.000 0.450 159 S N -0.969 114.765 115.700 0.057 0.000 2.486 159 S HA 0.337 4.807 4.470 0.000 0.000 0.220 159 S C 1.292 175.946 174.600 0.091 0.000 1.011 159 S CA 0.511 58.763 58.200 0.086 0.000 0.921 159 S CB -0.422 62.851 63.200 0.121 0.000 0.785 159 S HN 0.584 nan 8.310 nan 0.000 0.517 160 G N 2.154 110.993 108.800 0.065 0.000 2.582 160 G HA2 0.445 4.405 3.960 0.000 0.000 0.232 160 G HA3 0.445 4.405 3.960 0.000 0.000 0.232 160 G C 1.001 175.930 174.900 0.049 0.000 1.458 160 G CA -0.196 44.939 45.100 0.059 0.000 1.062 160 G HN 0.523 nan 8.290 nan 0.000 0.566 161 I N -2.369 118.224 120.570 0.038 0.000 2.676 161 I HA 0.020 4.190 4.170 0.000 0.000 0.259 161 I C 1.801 177.931 176.117 0.022 0.000 1.194 161 I CA 1.272 62.590 61.300 0.030 0.000 1.473 161 I CB -0.043 37.972 38.000 0.025 0.000 1.096 161 I HN 0.128 nan 8.210 nan 0.000 0.443 162 S N 0.935 116.648 115.700 0.021 0.000 2.603 162 S HA 0.291 4.761 4.470 0.000 0.000 0.220 162 S C 1.154 175.764 174.600 0.018 0.000 0.967 162 S CA 0.494 58.704 58.200 0.016 0.000 0.920 162 S CB 0.342 63.550 63.200 0.015 0.000 0.773 162 S HN 0.783 nan 8.310 nan 0.000 0.529 163 G N 1.054 109.869 108.800 0.024 0.000 3.009 163 G HA2 0.255 4.216 3.960 0.000 0.000 0.193 163 G HA3 0.255 4.216 3.960 0.000 0.000 0.193 163 G C 0.838 175.755 174.900 0.028 0.000 1.636 163 G CA 0.136 45.252 45.100 0.026 0.000 0.832 163 G HN 0.245 nan 8.290 nan 0.000 0.795 164 M N 0.601 120.223 119.600 0.037 0.000 2.082 164 M HA -0.086 4.394 4.480 0.000 0.000 0.258 164 M C 2.315 178.633 176.300 0.030 0.000 1.069 164 M CA 1.992 57.313 55.300 0.035 0.000 1.102 164 M CB -0.304 32.319 32.600 0.038 0.000 1.336 164 M HN 0.108 nan 8.290 nan 0.000 0.404 165 V N 0.036 119.976 119.914 0.043 0.000 2.358 165 V HA -0.225 3.895 4.120 0.000 0.000 0.246 165 V C 2.405 178.516 176.094 0.027 0.000 1.047 165 V CA 2.129 64.456 62.300 0.046 0.000 1.035 165 V CB -0.586 31.277 31.823 0.067 0.000 0.658 165 V HN 0.572 nan 8.190 nan 0.000 0.452 166 S N 0.266 115.978 115.700 0.020 0.000 2.383 166 S HA -0.080 4.390 4.470 0.000 0.000 0.227 166 S C 2.087 176.685 174.600 -0.003 0.000 1.026 166 S CA 1.164 59.368 58.200 0.007 0.000 0.981 166 S CB -0.574 62.629 63.200 0.005 0.000 0.818 166 S HN 0.689 nan 8.310 nan 0.000 0.472 167 G N 1.150 109.951 108.800 0.001 0.000 2.476 167 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 167 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 167 G C 1.410 176.302 174.900 -0.014 0.000 1.164 167 G CA 1.388 46.484 45.100 -0.008 0.000 0.768 167 G HN 0.476 nan 8.290 nan 0.000 0.560 168 Q N 0.650 120.450 119.800 -0.000 0.000 2.096 168 Q HA 0.020 4.360 4.340 0.000 0.000 0.197 168 Q C 2.663 178.658 176.000 -0.008 0.000 0.964 168 Q CA 1.826 57.629 55.803 -0.001 0.000 0.838 168 Q CB -0.670 28.070 28.738 0.003 0.000 0.906 168 Q HN 0.354 nan 8.270 nan 0.000 0.444 169 S N -0.681 115.016 115.700 -0.005 0.000 2.359 169 S HA -0.119 4.351 4.470 0.000 0.000 0.224 169 S C 1.776 176.364 174.600 -0.021 0.000 1.035 169 S CA 1.427 59.622 58.200 -0.009 0.000 1.018 169 S CB -0.311 62.887 63.200 -0.003 0.000 0.876 169 S HN 0.506 nan 8.310 nan 0.000 0.448 170 L N 1.092 122.297 121.223 -0.030 0.000 2.217 170 L HA -0.017 4.323 4.340 0.000 0.000 0.211 170 L C 2.542 179.373 176.870 -0.064 0.000 1.107 170 L CA 1.264 56.077 54.840 -0.046 0.000 0.783 170 L CB -0.501 41.527 42.059 -0.052 0.000 0.919 170 L HN 0.406 nan 8.230 nan 0.000 0.442 171 D N 0.558 120.918 120.400 -0.066 0.000 2.144 171 D HA -0.174 4.466 4.640 0.000 0.000 0.199 171 D C 2.211 178.484 176.300 -0.046 0.000 0.984 171 D CA 1.305 55.260 54.000 -0.075 0.000 0.834 171 D CB 0.255 41.025 40.800 -0.050 0.000 0.955 171 D HN 0.302 nan 8.370 nan 0.000 0.465 172 L N 0.495 121.700 121.223 -0.030 0.000 2.068 172 L HA -0.110 4.230 4.340 0.000 0.000 0.204 172 L C 2.861 179.716 176.870 -0.026 0.000 1.076 172 L CA 1.208 56.035 54.840 -0.022 0.000 0.753 172 L CB -0.424 41.626 42.059 -0.015 0.000 0.910 172 L HN 0.065 nan 8.230 nan 0.000 0.439 173 S N -0.960 114.723 115.700 -0.029 0.000 2.377 173 S HA -0.068 4.402 4.470 0.000 0.000 0.223 173 S C 1.766 176.346 174.600 -0.034 0.000 1.030 173 S CA 0.537 58.721 58.200 -0.028 0.000 0.970 173 S CB -0.137 63.048 63.200 -0.025 0.000 0.830 173 S HN 0.313 nan 8.310 nan 0.000 0.473 174 E N 1.199 121.372 120.200 -0.045 0.000 2.140 174 E HA 0.213 4.563 4.350 0.000 0.000 0.191 174 E C 1.873 178.439 176.600 -0.058 0.000 0.973 174 E CA 0.281 56.650 56.400 -0.052 0.000 0.829 174 E CB -0.583 29.079 29.700 -0.063 0.000 0.781 174 E HN 0.361 nan 8.360 nan 0.000 0.466 175 L N 1.174 122.358 121.223 -0.064 0.000 2.362 175 L HA -0.000 4.340 4.340 0.000 0.000 0.219 175 L C 2.136 178.979 176.870 -0.043 0.000 1.134 175 L CA 0.938 55.740 54.840 -0.064 0.000 0.807 175 L CB -0.936 41.083 42.059 -0.068 0.000 0.927 175 L HN 0.023 nan 8.230 nan 0.000 0.447 176 A N -0.685 122.114 122.820 -0.035 0.000 1.908 176 A HA -0.175 4.145 4.320 0.000 0.000 0.218 176 A C 1.356 178.923 177.584 -0.028 0.000 1.181 176 A CA 1.044 53.065 52.037 -0.027 0.000 0.627 176 A CB -0.412 18.575 19.000 -0.023 0.000 0.818 176 A HN 0.359 nan 8.150 nan 0.000 0.445 177 K N 0.571 120.952 120.400 -0.033 0.000 2.258 177 K HA 0.279 4.599 4.320 0.000 0.000 0.264 177 K C 0.657 177.234 176.600 -0.038 0.000 1.007 177 K CA 0.495 56.763 56.287 -0.033 0.000 0.941 177 K CB 0.645 33.125 32.500 -0.034 0.000 0.966 177 K HN 0.329 nan 8.250 nan 0.000 0.480 178 S N -0.554 115.125 115.700 -0.035 0.000 2.582 178 S HA 0.042 4.512 4.470 0.000 0.000 0.234 178 S C 0.454 175.028 174.600 -0.043 0.000 0.961 178 S CA -0.464 57.713 58.200 -0.039 0.000 0.953 178 S CB 0.135 63.316 63.200 -0.031 0.000 0.800 178 S HN 0.416 nan 8.310 nan 0.000 0.471 179 S N 1.144 116.818 115.700 -0.043 0.000 2.605 179 S HA 0.237 4.707 4.470 0.000 0.000 0.217 179 S C 0.409 174.978 174.600 -0.052 0.000 0.958 179 S CA -0.317 57.858 58.200 -0.042 0.000 0.919 179 S CB 0.071 63.250 63.200 -0.035 0.000 0.780 179 S HN 0.438 nan 8.310 nan 0.000 0.507 180 V N 4.301 124.177 119.914 -0.064 0.000 2.508 180 V HA 0.157 4.277 4.120 0.000 0.000 0.281 180 V C 1.100 177.141 176.094 -0.087 0.000 1.041 180 V CA -0.400 61.853 62.300 -0.078 0.000 1.016 180 V CB 0.447 32.213 31.823 -0.095 0.000 0.984 180 V HN 0.511 nan 8.190 nan 0.000 0.478 181 T N 1.222 115.729 114.554 -0.079 0.000 2.788 181 T HA 0.147 4.497 4.350 0.000 0.000 0.287 181 T C 1.114 175.756 174.700 -0.098 0.000 1.007 181 T CA -0.154 61.899 62.100 -0.079 0.000 1.005 181 T CB 0.951 69.787 68.868 -0.054 0.000 1.012 181 T HN 0.747 nan 8.240 nan 0.000 0.530 182 E N -0.068 120.076 120.200 -0.093 0.000 2.110 182 E HA -0.213 4.137 4.350 0.000 0.000 0.193 182 E C 1.929 178.520 176.600 -0.015 0.000 0.988 182 E CA 1.295 57.652 56.400 -0.073 0.000 0.804 182 E CB -0.045 29.625 29.700 -0.049 0.000 0.745 182 E HN 0.811 nan 8.360 nan 0.000 0.458 183 E N 0.606 120.799 120.200 -0.011 0.000 2.031 183 E HA -0.227 4.123 4.350 0.000 0.000 0.193 183 E C 2.096 178.686 176.600 -0.017 0.000 0.994 183 E CA 1.800 58.202 56.400 0.004 0.000 0.800 183 E CB 0.008 29.707 29.700 -0.002 0.000 0.752 183 E HN 0.277 nan 8.360 nan 0.000 0.447 184 Q N -0.436 119.336 119.800 -0.046 0.000 2.084 184 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 184 Q C 2.255 178.194 176.000 -0.102 0.000 0.978 184 Q CA 1.315 57.078 55.803 -0.066 0.000 0.844 184 Q CB -0.213 28.480 28.738 -0.073 0.000 0.898 184 Q HN 0.267 nan 8.270 nan 0.000 0.426 185 L N 0.889 122.029 121.223 -0.138 0.000 2.042 185 L HA -0.205 4.136 4.340 0.000 0.000 0.210 185 L C 2.084 178.886 176.870 -0.115 0.000 1.076 185 L CA 1.785 56.491 54.840 -0.225 0.000 0.749 185 L CB -0.151 41.710 42.059 -0.330 0.000 0.893 185 L HN 0.018 nan 8.230 nan 0.000 0.432 186 R N -0.917 119.592 120.500 0.015 0.000 2.115 186 R HA -0.170 4.170 4.340 0.000 0.000 0.230 186 R C 2.182 178.532 176.300 0.083 0.000 1.111 186 R CA 1.241 57.434 56.100 0.155 0.000 0.976 186 R CB -0.193 30.205 30.300 0.163 0.000 0.870 186 R HN 0.390 nan 8.270 nan 0.000 0.445 187 E N 1.132 121.339 120.200 0.012 0.000 2.046 187 E HA -0.104 4.246 4.350 0.000 0.000 0.190 187 E C 1.692 178.277 176.600 -0.025 0.000 0.982 187 E CA 1.136 57.533 56.400 -0.005 0.000 0.800 187 E CB -0.127 29.562 29.700 -0.019 0.000 0.756 187 E HN 0.211 nan 8.360 nan 0.000 0.449 188 I N 0.632 121.147 120.570 -0.090 0.000 2.163 188 I HA -0.318 3.852 4.170 0.000 0.000 0.243 188 I C 2.286 178.333 176.117 -0.117 0.000 1.085 188 I CA 1.509 62.718 61.300 -0.150 0.000 1.347 188 I CB -0.391 37.448 38.000 -0.268 0.000 1.044 188 I HN 0.282 nan 8.210 nan 0.000 0.408 189 H N -0.254 118.831 119.070 0.025 0.000 2.423 189 H HA -0.101 4.456 4.556 0.000 0.000 0.297 189 H C 2.035 177.385 175.328 0.037 0.000 1.075 189 H CA 1.255 57.337 56.048 0.057 0.000 1.342 189 H CB -0.234 29.608 29.762 0.133 0.000 1.395 189 H HN 0.245 nan 8.280 nan 0.000 0.530 190 L N 0.737 122.037 121.223 0.128 0.000 2.056 190 L HA -0.093 4.247 4.340 0.000 0.000 0.207 190 L C 2.104 178.999 176.870 0.042 0.000 1.078 190 L CA 1.269 56.143 54.840 0.057 0.000 0.749 190 L CB -0.722 41.351 42.059 0.024 0.000 0.901 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 L N -0.601 120.641 121.223 0.033 0.000 2.072 191 L HA -0.153 4.187 4.340 0.000 0.000 0.205 191 L C 2.629 179.520 176.870 0.036 0.000 1.079 191 L CA 1.542 56.396 54.840 0.023 0.000 0.752 191 L CB -0.605 41.458 42.059 0.007 0.000 0.906 191 L HN 0.291 nan 8.230 nan 0.000 0.436 192 K N -0.140 120.290 120.400 0.049 0.000 2.007 192 K HA -0.133 4.187 4.320 0.000 0.000 0.206 192 K C 1.867 178.514 176.600 0.078 0.000 1.047 192 K CA 2.018 58.342 56.287 0.062 0.000 0.937 192 K CB 0.095 32.644 32.500 0.081 0.000 0.718 192 K HN 0.383 nan 8.250 nan 0.000 0.438 193 T N -4.008 110.606 114.554 0.100 0.000 2.964 193 T HA 0.201 4.551 4.350 0.000 0.000 0.249 193 T C 1.954 176.689 174.700 0.058 0.000 1.000 193 T CA 0.219 62.371 62.100 0.086 0.000 0.992 193 T CB 0.188 69.120 68.868 0.107 0.000 1.087 193 T HN 0.238 nan 8.240 nan 0.000 0.489 194 G N 2.439 111.270 108.800 0.051 0.000 2.446 194 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 194 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 194 G C 1.679 176.589 174.900 0.017 0.000 1.168 194 G CA 0.652 45.760 45.100 0.012 0.000 0.771 194 G HN 0.423 nan 8.290 nan 0.000 0.551 195 K N -0.377 120.039 120.400 0.027 0.000 2.148 195 K HA 0.035 4.355 4.320 0.000 0.000 0.204 195 K C 2.410 179.033 176.600 0.037 0.000 1.050 195 K CA 0.603 56.908 56.287 0.030 0.000 0.942 195 K CB -0.301 32.216 32.500 0.028 0.000 0.724 195 K HN 0.297 nan 8.250 nan 0.000 0.446 196 L N 1.371 122.615 121.223 0.035 0.000 2.072 196 L HA -0.044 4.296 4.340 0.000 0.000 0.205 196 L C 2.101 178.979 176.870 0.013 0.000 1.079 196 L CA 1.176 56.030 54.840 0.023 0.000 0.752 196 L CB -0.224 41.849 42.059 0.024 0.000 0.906 196 L HN 0.035 nan 8.230 nan 0.000 0.436 197 I N -1.262 119.327 120.570 0.031 0.000 2.208 197 I HA -0.311 3.859 4.170 0.000 0.000 0.245 197 I C 2.245 178.473 176.117 0.185 0.000 1.097 197 I CA 0.926 62.270 61.300 0.073 0.000 1.363 197 I CB -0.318 37.738 38.000 0.092 0.000 1.051 197 I HN 0.260 nan 8.210 nan 0.000 0.413 198 L N 0.852 122.174 121.223 0.165 0.000 2.083 198 L HA -0.131 4.209 4.340 0.000 0.000 0.209 198 L C 2.581 179.580 176.870 0.214 0.000 1.083 198 L CA 1.965 56.945 54.840 0.233 0.000 0.752 198 L CB -0.924 41.191 42.059 0.094 0.000 0.899 198 L HN 0.210 nan 8.230 nan 0.000 0.433 199 A N -1.639 121.236 122.820 0.091 0.000 2.024 199 A HA -0.258 4.062 4.320 0.000 0.000 0.220 199 A C 2.431 179.996 177.584 -0.031 0.000 1.164 199 A CA 1.766 53.823 52.037 0.034 0.000 0.643 199 A CB -1.357 17.648 19.000 0.009 0.000 0.806 199 A HN 0.605 nan 8.150 nan 0.000 0.451 200 C N -1.620 117.607 119.300 -0.122 0.000 2.413 200 C HA -0.123 4.337 4.460 0.000 0.000 0.276 200 C C 2.372 177.129 174.990 -0.388 0.000 1.236 200 C CA 1.044 59.847 59.018 -0.360 0.000 1.735 200 C CB -1.793 25.560 27.740 -0.644 0.000 2.031 200 C HN 0.668 nan 8.230 nan 0.000 0.474 201 F N 0.877 120.814 119.950 -0.022 0.000 2.234 201 F HA -0.020 4.507 4.527 0.000 0.000 0.296 201 F C 2.570 178.365 175.800 -0.009 0.000 1.089 201 F CA 0.935 58.930 58.000 -0.009 0.000 1.343 201 F CB -0.710 38.307 39.000 0.028 0.000 1.040 201 F HN 0.175 nan 8.300 nan 0.000 0.498 202 E N 0.169 120.468 120.200 0.166 0.000 2.107 202 E HA -0.144 4.206 4.350 0.000 0.000 0.191 202 E C 2.256 178.880 176.600 0.040 0.000 0.982 202 E CA 1.063 57.519 56.400 0.093 0.000 0.809 202 E CB -0.382 29.365 29.700 0.078 0.000 0.756 202 E HN 0.465 nan 8.360 nan 0.000 0.459 203 M N 0.262 119.864 119.600 0.003 0.000 2.175 203 M HA -0.120 4.360 4.480 0.000 0.000 0.264 203 M C 2.403 178.685 176.300 -0.030 0.000 1.063 203 M CA 0.833 56.119 55.300 -0.022 0.000 1.119 203 M CB -0.070 32.499 32.600 -0.052 0.000 1.377 203 M HN -0.067 nan 8.290 nan 0.000 0.415 204 V N 0.707 120.594 119.914 -0.045 0.000 2.343 204 V HA -0.258 3.862 4.120 0.000 0.000 0.247 204 V C 2.197 178.294 176.094 0.005 0.000 1.051 204 V CA 1.605 63.880 62.300 -0.043 0.000 1.036 204 V CB -0.454 31.324 31.823 -0.075 0.000 0.654 204 V HN 0.452 nan 8.190 nan 0.000 0.451 205 L N -0.047 121.197 121.223 0.036 0.000 2.141 205 L HA -0.082 4.258 4.340 0.000 0.000 0.209 205 L C 2.428 179.320 176.870 0.038 0.000 1.094 205 L CA 1.346 56.216 54.840 0.050 0.000 0.763 205 L CB -0.565 41.535 42.059 0.068 0.000 0.908 205 L HN 0.347 nan 8.230 nan 0.000 0.437 206 A N -0.449 122.388 122.820 0.029 0.000 2.235 206 A HA 0.142 4.462 4.320 0.000 0.000 0.208 206 A C 2.293 179.895 177.584 0.031 0.000 1.172 206 A CA 0.987 53.042 52.037 0.029 0.000 0.786 206 A CB -0.412 18.602 19.000 0.023 0.000 0.804 206 A HN 0.357 nan 8.150 nan 0.000 0.479 207 A N -1.013 121.821 122.820 0.024 0.000 2.119 207 A HA 0.113 4.433 4.320 0.000 0.000 0.216 207 A C 1.060 178.670 177.584 0.043 0.000 1.152 207 A CA 0.415 52.466 52.037 0.024 0.000 0.708 207 A CB -0.001 19.003 19.000 0.007 0.000 0.805 207 A HN 0.508 nan 8.150 nan 0.000 0.460 208 Q N -1.653 118.180 119.800 0.054 0.000 2.257 208 Q HA 0.318 4.658 4.340 0.000 0.000 0.262 208 Q C 0.124 176.191 176.000 0.111 0.000 0.997 208 Q CA -0.528 55.321 55.803 0.076 0.000 0.873 208 Q CB 1.250 30.026 28.738 0.062 0.000 1.312 208 Q HN 0.546 nan 8.270 nan 0.000 0.450 209 H N 1.399 120.478 119.070 0.016 0.000 2.355 209 H HA 0.060 4.616 4.556 0.000 0.000 0.303 209 H C -0.196 175.141 175.328 0.015 0.000 1.061 209 H CA 1.323 57.379 56.048 0.014 0.000 1.368 209 H CB 0.893 30.662 29.762 0.012 0.000 1.412 209 H HN 0.440 nan 8.280 nan 0.000 0.523 210 E N 1.191 121.382 120.200 -0.016 0.000 3.588 210 E HA 0.209 4.559 4.350 0.000 0.000 0.213 210 E C -0.786 175.805 176.600 -0.015 0.000 1.168 210 E CA -0.269 56.086 56.400 -0.075 0.000 1.254 210 E CB 1.111 30.787 29.700 -0.041 0.000 1.302 210 E HN 0.119 nan 8.360 nan 0.000 0.429 211 V N 1.022 120.932 119.914 -0.007 0.000 2.686 211 V HA 0.135 4.255 4.120 0.000 0.000 0.295 211 V C 1.055 177.150 176.094 0.003 0.000 1.055 211 V CA -0.707 61.603 62.300 0.016 0.000 1.050 211 V CB 1.078 32.921 31.823 0.034 0.000 0.984 211 V HN 0.433 nan 8.190 nan 0.000 0.482 212 S N 2.823 118.528 115.700 0.008 0.000 2.580 212 S HA 0.176 4.646 4.470 0.000 0.000 0.274 212 S C 0.779 175.376 174.600 -0.005 0.000 1.329 212 S CA -0.407 57.789 58.200 -0.006 0.000 1.036 212 S CB 0.997 64.189 63.200 -0.014 0.000 0.919 212 S HN 0.738 nan 8.310 nan 0.000 0.515 213 E N 1.934 122.126 120.200 -0.013 0.000 2.268 213 E HA -0.136 4.214 4.350 0.000 0.000 0.195 213 E C 1.623 178.214 176.600 -0.015 0.000 0.995 213 E CA 1.047 57.441 56.400 -0.010 0.000 0.836 213 E CB -0.092 29.599 29.700 -0.014 0.000 0.763 213 E HN 0.745 nan 8.360 nan 0.000 0.491 214 Q N -0.160 119.622 119.800 -0.031 0.000 2.245 214 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 214 Q C 2.016 177.976 176.000 -0.067 0.000 0.955 214 Q CA 0.489 56.260 55.803 -0.054 0.000 0.870 214 Q CB 0.126 28.820 28.738 -0.075 0.000 0.945 214 Q HN 0.202 nan 8.270 nan 0.000 0.461 215 I N 0.537 121.082 120.570 -0.042 0.000 2.235 215 I HA -0.183 3.987 4.170 0.000 0.000 0.241 215 I C 1.748 177.919 176.117 0.089 0.000 1.085 215 I CA 1.316 62.623 61.300 0.011 0.000 1.378 215 I CB -0.907 37.135 38.000 0.070 0.000 1.076 215 I HN 0.207 nan 8.210 nan 0.000 0.415 216 K N 0.664 121.101 120.400 0.062 0.000 2.034 216 K HA -0.240 4.080 4.320 0.000 0.000 0.214 216 K C 2.276 178.905 176.600 0.048 0.000 1.051 216 K CA 2.219 58.543 56.287 0.061 0.000 0.931 216 K CB -0.426 32.095 32.500 0.036 0.000 0.715 216 K HN 0.226 nan 8.250 nan 0.000 0.446 217 S N 0.368 116.083 115.700 0.024 0.000 2.419 217 S HA -0.112 4.358 4.470 0.000 0.000 0.233 217 S C 2.013 176.625 174.600 0.019 0.000 1.016 217 S CA 1.123 59.331 58.200 0.013 0.000 0.974 217 S CB -0.136 63.064 63.200 -0.001 0.000 0.786 217 S HN 0.362 nan 8.310 nan 0.000 0.492 218 A N 1.169 124.009 122.820 0.034 0.000 1.929 218 A HA 0.216 4.536 4.320 0.000 0.000 0.216 218 A C 2.213 179.860 177.584 0.106 0.000 1.176 218 A CA 1.025 53.101 52.037 0.065 0.000 0.628 218 A CB -0.569 18.456 19.000 0.041 0.000 0.816 218 A HN 0.569 nan 8.150 nan 0.000 0.444 219 L N -1.222 120.064 121.223 0.105 0.000 2.023 219 L HA -0.124 4.216 4.340 0.000 0.000 0.205 219 L C 2.804 179.558 176.870 -0.193 0.000 1.073 219 L CA 1.261 56.097 54.840 -0.007 0.000 0.745 219 L CB -0.505 41.621 42.059 0.112 0.000 0.900 219 L HN 0.302 nan 8.230 nan 0.000 0.435 220 R N -0.522 119.932 120.500 -0.077 0.000 2.117 220 R HA -0.169 4.171 4.340 0.000 0.000 0.243 220 R C 2.257 178.501 176.300 -0.093 0.000 1.143 220 R CA 2.057 58.106 56.100 -0.084 0.000 0.968 220 R CB -0.665 29.625 30.300 -0.016 0.000 0.863 220 R HN 0.367 nan 8.270 nan 0.000 0.444 221 T N -0.086 114.450 114.554 -0.029 0.000 2.737 221 T HA -0.180 4.170 4.350 0.000 0.000 0.265 221 T C 1.414 176.133 174.700 0.032 0.000 1.038 221 T CA 1.319 63.448 62.100 0.049 0.000 1.144 221 T CB -0.456 68.443 68.868 0.051 0.000 0.866 221 T HN 0.295 nan 8.240 nan 0.000 0.434 222 Y N 2.118 122.310 120.300 -0.179 0.000 2.081 222 Y HA -0.130 4.420 4.550 0.000 0.000 0.280 222 Y C 2.556 178.221 175.900 -0.392 0.000 1.163 222 Y CA 1.481 59.428 58.100 -0.255 0.000 1.135 222 Y CB -0.932 37.356 38.460 -0.286 0.000 0.970 222 Y HN 0.189 nan 8.280 nan 0.000 0.498 223 G N -0.145 108.262 108.800 -0.654 0.000 2.446 223 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 223 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 223 G C 1.701 176.405 174.900 -0.327 0.000 1.168 223 G CA 1.236 45.963 45.100 -0.621 0.000 0.771 223 G HN 0.398 nan 8.290 nan 0.000 0.551 224 K N -0.624 119.618 120.400 -0.263 0.000 2.025 224 K HA -0.039 4.281 4.320 0.000 0.000 0.207 224 K C 2.303 178.653 176.600 -0.416 0.000 1.049 224 K CA 1.185 57.302 56.287 -0.283 0.000 0.933 224 K CB -0.223 32.115 32.500 -0.269 0.000 0.714 224 K HN 0.381 nan 8.250 nan 0.000 0.438 225 H N -0.374 118.491 119.070 -0.342 0.000 2.470 225 H HA -0.028 4.528 4.556 0.000 0.000 0.289 225 H C 2.109 177.060 175.328 -0.629 0.000 1.033 225 H CA 0.929 56.744 56.048 -0.388 0.000 1.331 225 H CB 0.177 29.798 29.762 -0.235 0.000 1.414 225 H HN 0.092 nan 8.280 nan 0.000 0.545 226 I N 0.654 120.817 120.570 -0.678 0.000 2.286 226 I HA -0.082 4.088 4.170 0.000 0.000 0.245 226 I C 2.603 178.039 176.117 -1.136 0.000 1.104 226 I CA 0.997 61.677 61.300 -1.034 0.000 1.397 226 I CB -0.292 37.048 38.000 -1.099 0.000 1.072 226 I HN 0.159 nan 8.210 nan 0.000 0.417 227 G N 0.055 108.475 108.800 -0.635 0.000 2.422 227 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 227 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 227 G C 1.580 176.288 174.900 -0.320 0.000 1.140 227 G CA 0.880 45.762 45.100 -0.365 0.000 0.775 227 G HN 0.369 nan 8.290 nan 0.000 0.545 228 L N 0.487 121.458 121.223 -0.421 0.000 2.044 228 L HA 0.180 4.520 4.340 0.000 0.000 0.205 228 L C 2.699 179.255 176.870 -0.524 0.000 1.075 228 L CA 1.382 55.964 54.840 -0.429 0.000 0.747 228 L CB -0.719 41.013 42.059 -0.545 0.000 0.903 228 L HN 0.039 nan 8.230 nan 0.000 0.435 229 V N -0.607 118.929 119.914 -0.629 0.000 2.626 229 V HA -0.237 3.884 4.120 0.000 0.000 0.252 229 V C 2.398 178.325 176.094 -0.279 0.000 1.067 229 V CA 1.374 63.326 62.300 -0.580 0.000 1.081 229 V CB -0.560 30.779 31.823 -0.806 0.000 0.686 229 V HN 0.413 nan 8.190 nan 0.000 0.468 230 F N 0.183 119.975 119.950 -0.263 0.000 2.134 230 F HA -0.158 4.369 4.527 0.000 0.000 0.299 230 F C 2.493 178.225 175.800 -0.113 0.000 1.097 230 F CA 1.920 59.845 58.000 -0.124 0.000 1.264 230 F CB -1.258 37.688 39.000 -0.091 0.000 1.001 230 F HN 0.254 nan 8.300 nan 0.000 0.479 231 Q N -0.116 119.691 119.800 0.012 0.000 2.172 231 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 231 Q C 2.185 178.142 176.000 -0.073 0.000 0.964 231 Q CA 1.340 57.097 55.803 -0.077 0.000 0.855 231 Q CB -0.303 28.292 28.738 -0.238 0.000 0.918 231 Q HN 0.392 nan 8.270 nan 0.000 0.444 232 M N -0.544 118.878 119.600 -0.297 0.000 2.086 232 M HA -0.244 4.236 4.480 0.000 0.000 0.261 232 M C 2.179 178.481 176.300 0.004 0.000 1.067 232 M CA 1.777 56.880 55.300 -0.329 0.000 1.116 232 M CB -0.232 32.032 32.600 -0.559 0.000 1.348 232 M HN 0.243 nan 8.290 nan 0.000 0.407 233 Q N 0.223 120.051 119.800 0.046 0.000 2.061 233 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 233 Q C 1.647 177.776 176.000 0.216 0.000 0.984 233 Q CA 1.477 57.389 55.803 0.181 0.000 0.846 233 Q CB -0.179 28.687 28.738 0.213 0.000 0.902 233 Q HN 0.472 nan 8.270 nan 0.000 0.421 234 D N 0.594 121.082 120.400 0.147 0.000 2.123 234 D HA -0.146 4.494 4.640 0.000 0.000 0.196 234 D C 1.373 177.759 176.300 0.143 0.000 0.992 234 D CA 1.171 55.245 54.000 0.123 0.000 0.833 234 D CB -0.254 40.597 40.800 0.085 0.000 0.954 234 D HN 0.199 nan 8.370 nan 0.000 0.455 235 D N -0.710 119.801 120.400 0.185 0.000 2.144 235 D HA -0.144 4.496 4.640 0.000 0.000 0.200 235 D C 1.873 178.313 176.300 0.232 0.000 0.978 235 D CA 0.499 54.625 54.000 0.210 0.000 0.833 235 D CB -0.406 40.582 40.800 0.313 0.000 0.961 235 D HN 0.283 nan 8.370 nan 0.000 0.470 236 Y N 0.932 121.333 120.300 0.168 0.000 2.200 236 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 236 Y C 1.853 177.888 175.900 0.224 0.000 1.137 236 Y CA 0.968 59.213 58.100 0.241 0.000 1.163 236 Y CB -0.225 38.353 38.460 0.196 0.000 0.988 236 Y HN -0.149 nan 8.280 nan 0.000 0.518 237 L N 0.743 122.047 121.223 0.135 0.000 1.961 237 L HA -0.190 4.150 4.340 0.000 0.000 0.209 237 L C 1.971 178.826 176.870 -0.026 0.000 1.075 237 L CA 2.470 57.327 54.840 0.028 0.000 0.749 237 L CB -1.428 40.686 42.059 0.092 0.000 0.890 237 L HN 0.455 nan 8.230 nan 0.000 0.433 238 D N -1.530 118.872 120.400 0.003 0.000 2.358 238 D HA -0.136 4.504 4.640 0.000 0.000 0.241 238 D C 1.857 178.113 176.300 -0.073 0.000 1.094 238 D CA 0.482 54.469 54.000 -0.021 0.000 0.907 238 D CB -0.269 40.534 40.800 0.005 0.000 0.893 238 D HN 0.352 nan 8.370 nan 0.000 0.528 239 L N -1.777 119.357 121.223 -0.148 0.000 2.433 239 L HA 0.150 4.490 4.340 0.000 0.000 0.200 239 L C 1.304 177.958 176.870 -0.361 0.000 1.059 239 L CA 0.282 54.940 54.840 -0.304 0.000 0.835 239 L CB 0.153 41.925 42.059 -0.478 0.000 1.076 239 L HN -0.101 nan 8.230 nan 0.000 0.481 240 Y N -0.519 119.676 120.300 -0.175 0.000 2.186 240 Y HA 0.169 4.719 4.550 0.000 0.000 0.286 240 Y C 2.489 178.294 175.900 -0.159 0.000 1.109 240 Y CA 1.100 59.074 58.100 -0.210 0.000 1.099 240 Y CB -1.003 37.214 38.460 -0.404 0.000 1.030 240 Y HN 0.163 nan 8.280 nan 0.000 0.495 241 A N 0.066 122.874 122.820 -0.019 0.000 1.841 241 A HA 0.023 4.343 4.320 0.000 0.000 0.214 241 A C -0.674 176.909 177.584 -0.002 0.000 1.195 241 A CA 0.991 53.022 52.037 -0.010 0.000 0.611 241 A CB -2.097 16.894 19.000 -0.016 0.000 0.835 241 A HN 0.378 nan 8.150 nan 0.000 0.443 259 T N 0.405 114.939 114.554 -0.035 0.000 3.071 259 T HA 0.638 4.988 4.350 0.000 0.000 0.311 259 T C -0.971 173.702 174.700 -0.045 0.000 1.042 259 T CA -0.138 61.932 62.100 -0.049 0.000 1.028 259 T CB 0.890 69.711 68.868 -0.077 0.000 1.068 259 T HN 0.697 nan 8.240 nan 0.000 0.451 260 T N 1.631 116.171 114.554 -0.024 0.000 2.831 260 T HA 0.579 4.929 4.350 0.000 0.000 0.287 260 T C 0.710 175.421 174.700 0.017 0.000 1.070 260 T CA -0.789 61.320 62.100 0.015 0.000 1.010 260 T CB 0.775 69.702 68.868 0.098 0.000 1.264 260 T HN 0.299 nan 8.240 nan 0.000 0.532 261 F N 0.685 120.753 119.950 0.196 0.000 2.269 261 F HA 0.154 4.681 4.527 0.000 0.000 0.301 261 F C 2.711 178.714 175.800 0.338 0.000 1.082 261 F CA 1.252 59.438 58.000 0.311 0.000 1.360 261 F CB -0.592 38.586 39.000 0.297 0.000 1.041 261 F HN 0.769 nan 8.300 nan 0.000 0.512 262 A N -0.774 122.280 122.820 0.390 0.000 2.238 262 A HA 0.016 4.336 4.320 0.000 0.000 0.208 262 A C 1.964 179.657 177.584 0.181 0.000 1.177 262 A CA 1.329 53.552 52.037 0.310 0.000 0.804 262 A CB -1.012 18.102 19.000 0.191 0.000 0.823 262 A HN 0.374 nan 8.150 nan 0.000 0.482 263 T N -4.372 110.255 114.554 0.123 0.000 2.990 263 T HA 0.196 4.546 4.350 0.000 0.000 0.249 263 T C 1.326 176.038 174.700 0.020 0.000 1.039 263 T CA 0.378 62.508 62.100 0.052 0.000 1.036 263 T CB -0.089 68.783 68.868 0.006 0.000 0.994 263 T HN 0.051 nan 8.240 nan 0.000 0.489 264 L N -0.394 120.825 121.223 -0.007 0.000 2.357 264 L HA 0.539 4.880 4.340 0.000 0.000 0.211 264 L C -0.105 176.584 176.870 -0.302 0.000 1.075 264 L CA 0.497 55.224 54.840 -0.189 0.000 0.830 264 L CB -0.257 41.612 42.059 -0.317 0.000 0.996 264 L HN 0.253 nan 8.230 nan 0.000 0.467 265 F N 0.262 120.312 119.950 0.167 0.000 2.458 265 F HA 0.328 4.855 4.527 0.000 0.000 0.330 265 F C 0.848 176.759 175.800 0.186 0.000 1.082 265 F CA -1.225 56.876 58.000 0.169 0.000 0.995 265 F CB 0.638 39.754 39.000 0.194 0.000 1.170 265 F HN -0.006 nan 8.300 nan 0.000 0.478 266 N N 2.041 120.949 118.700 0.348 0.000 2.379 266 N HA 0.099 4.839 4.740 0.000 0.000 0.260 266 N C 0.799 176.489 175.510 0.301 0.000 1.254 266 N CA -0.367 52.858 53.050 0.291 0.000 0.958 266 N CB 0.813 39.416 38.487 0.194 0.000 1.208 266 N HN 0.735 nan 8.380 nan 0.000 0.532 267 K N -0.277 120.273 120.400 0.250 0.000 2.032 267 K HA -0.248 4.073 4.320 0.000 0.000 0.218 267 K C 1.812 178.437 176.600 0.041 0.000 1.054 267 K CA 2.162 58.464 56.287 0.025 0.000 0.941 267 K CB -0.015 32.328 32.500 -0.263 0.000 0.720 267 K HN 0.602 nan 8.250 nan 0.000 0.449 268 Q N 0.180 120.003 119.800 0.038 0.000 2.123 268 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 268 Q C 2.086 178.095 176.000 0.015 0.000 0.966 268 Q CA 1.407 57.217 55.803 0.012 0.000 0.845 268 Q CB -0.328 28.421 28.738 0.018 0.000 0.907 268 Q HN 0.523 nan 8.270 nan 0.000 0.439 269 Q N 0.293 120.140 119.800 0.078 0.000 2.050 269 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 269 Q C 2.122 178.100 176.000 -0.037 0.000 0.980 269 Q CA 0.968 56.824 55.803 0.088 0.000 0.840 269 Q CB -0.130 28.771 28.738 0.272 0.000 0.898 269 Q HN 0.184 nan 8.270 nan 0.000 0.424 270 L N 1.355 122.597 121.223 0.031 0.000 2.017 270 L HA -0.173 4.167 4.340 0.000 0.000 0.208 270 L C 1.810 178.540 176.870 -0.233 0.000 1.073 270 L CA 1.850 56.640 54.840 -0.083 0.000 0.745 270 L CB -0.525 41.651 42.059 0.195 0.000 0.894 270 L HN 0.160 nan 8.230 nan 0.000 0.432 271 E N -0.769 119.286 120.200 -0.241 0.000 2.097 271 E HA -0.308 4.042 4.350 0.000 0.000 0.196 271 E C 2.060 178.535 176.600 -0.207 0.000 1.000 271 E CA 1.593 57.801 56.400 -0.321 0.000 0.804 271 E CB -0.018 29.554 29.700 -0.213 0.000 0.740 271 E HN 0.483 nan 8.360 nan 0.000 0.454 272 E N 0.653 120.763 120.200 -0.150 0.000 2.107 272 E HA -0.152 4.198 4.350 0.000 0.000 0.191 272 E C 1.803 178.312 176.600 -0.152 0.000 0.982 272 E CA 0.889 57.215 56.400 -0.123 0.000 0.809 272 E CB 0.100 29.748 29.700 -0.086 0.000 0.756 272 E HN 0.150 nan 8.360 nan 0.000 0.459 273 E N 0.439 120.509 120.200 -0.218 0.000 2.058 273 E HA -0.190 4.161 4.350 0.000 0.000 0.194 273 E C 2.118 178.644 176.600 -0.123 0.000 0.997 273 E CA 1.150 57.410 56.400 -0.234 0.000 0.801 273 E CB -0.216 29.177 29.700 -0.512 0.000 0.746 273 E HN 0.369 nan 8.360 nan 0.000 0.450 274 I N 1.073 121.539 120.570 -0.173 0.000 2.118 274 I HA -0.290 3.880 4.170 0.000 0.000 0.241 274 I C 2.570 178.715 176.117 0.045 0.000 1.070 274 I CA 1.428 62.679 61.300 -0.082 0.000 1.327 274 I CB -1.493 36.432 38.000 -0.124 0.000 1.034 274 I HN -0.015 nan 8.210 nan 0.000 0.405 275 A N 0.890 123.699 122.820 -0.018 0.000 1.877 275 A HA -0.129 4.191 4.320 0.000 0.000 0.216 275 A C 2.531 180.110 177.584 -0.009 0.000 1.186 275 A CA 2.036 54.076 52.037 0.005 0.000 0.620 275 A CB -1.019 17.953 19.000 -0.047 0.000 0.822 275 A HN 0.266 nan 8.150 nan 0.000 0.443 276 V N -0.277 119.584 119.914 -0.088 0.000 2.295 276 V HA -0.257 3.864 4.120 0.000 0.000 0.246 276 V C 2.450 178.417 176.094 -0.212 0.000 1.049 276 V CA 2.088 64.286 62.300 -0.170 0.000 1.024 276 V CB -1.133 30.538 31.823 -0.254 0.000 0.648 276 V HN 0.639 nan 8.190 nan 0.000 0.447 277 H N -1.703 117.295 119.070 -0.121 0.000 2.389 277 H HA -0.113 4.444 4.556 0.000 0.000 0.299 277 H C 2.315 177.517 175.328 -0.209 0.000 1.081 277 H CA 1.921 57.874 56.048 -0.157 0.000 1.345 277 H CB -0.140 29.502 29.762 -0.200 0.000 1.393 277 H HN 0.452 nan 8.280 nan 0.000 0.520 278 Y N 1.337 121.619 120.300 -0.030 0.000 2.242 278 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 278 Y C 2.891 178.759 175.900 -0.054 0.000 1.137 278 Y CA 1.120 59.189 58.100 -0.053 0.000 1.181 278 Y CB -0.115 38.323 38.460 -0.038 0.000 0.989 278 Y HN 0.151 nan 8.280 nan 0.000 0.527 279 Q N 0.214 120.063 119.800 0.081 0.000 2.084 279 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 279 Q C 2.075 178.049 176.000 -0.044 0.000 0.978 279 Q CA 1.448 57.256 55.803 0.009 0.000 0.844 279 Q CB -0.227 28.491 28.738 -0.033 0.000 0.898 279 Q HN 0.396 nan 8.270 nan 0.000 0.426 280 I N 0.772 121.260 120.570 -0.138 0.000 2.226 280 I HA -0.217 3.953 4.170 0.000 0.000 0.245 280 I C 2.428 178.441 176.117 -0.173 0.000 1.100 280 I CA 1.254 62.409 61.300 -0.241 0.000 1.374 280 I CB -1.735 35.954 38.000 -0.518 0.000 1.057 280 I HN 0.115 nan 8.210 nan 0.000 0.413 281 A N 0.767 123.519 122.820 -0.112 0.000 1.877 281 A HA -0.195 4.125 4.320 0.000 0.000 0.216 281 A C 2.333 180.062 177.584 0.242 0.000 1.186 281 A CA 1.457 53.517 52.037 0.038 0.000 0.620 281 A CB -0.452 18.483 19.000 -0.107 0.000 0.822 281 A HN 0.239 nan 8.150 nan 0.000 0.443 282 M N -0.025 119.682 119.600 0.177 0.000 2.073 282 M HA -0.184 4.296 4.480 0.000 0.000 0.258 282 M C 1.393 177.746 176.300 0.089 0.000 1.070 282 M CA 1.828 57.216 55.300 0.146 0.000 1.103 282 M CB -1.698 30.960 32.600 0.098 0.000 1.321 282 M HN 0.340 nan 8.290 nan 0.000 0.405 283 D N -0.320 120.106 120.400 0.043 0.000 2.310 283 D HA -0.073 4.567 4.640 0.000 0.000 0.212 283 D C 1.996 178.307 176.300 0.019 0.000 0.965 283 D CA 0.684 54.692 54.000 0.013 0.000 0.879 283 D CB -0.133 40.653 40.800 -0.023 0.000 0.921 283 D HN 0.211 nan 8.370 nan 0.000 0.510 284 S N -0.668 115.061 115.700 0.047 0.000 2.481 284 S HA 0.029 4.499 4.470 0.000 0.000 0.231 284 S C 1.415 176.079 174.600 0.107 0.000 0.996 284 S CA 0.386 58.622 58.200 0.060 0.000 0.942 284 S CB 0.018 63.273 63.200 0.093 0.000 0.768 284 S HN 0.195 nan 8.310 nan 0.000 0.520 285 L N 0.293 121.596 121.223 0.133 0.000 2.640 285 L HA 0.369 4.710 4.340 0.000 0.000 0.230 285 L C 2.000 179.005 176.870 0.226 0.000 1.123 285 L CA -0.076 54.928 54.840 0.272 0.000 0.900 285 L CB -0.067 42.062 42.059 0.117 0.000 1.146 285 L HN 0.030 nan 8.230 nan 0.000 0.484 286 R N 0.166 120.711 120.500 0.074 0.000 2.280 286 R HA -0.028 4.312 4.340 0.000 0.000 0.207 286 R C 2.098 178.374 176.300 -0.041 0.000 1.043 286 R CA 0.702 56.817 56.100 0.025 0.000 1.006 286 R CB -0.126 30.176 30.300 0.002 0.000 0.885 286 R HN 0.345 nan 8.270 nan 0.000 0.467 287 L N -0.101 121.029 121.223 -0.154 0.000 2.083 287 L HA -0.141 4.199 4.340 0.000 0.000 0.209 287 L C 1.359 178.025 176.870 -0.341 0.000 1.083 287 L CA 1.365 56.012 54.840 -0.321 0.000 0.752 287 L CB -0.019 41.715 42.059 -0.542 0.000 0.899 287 L HN 0.107 nan 8.230 nan 0.000 0.433 288 F N -0.864 119.073 119.950 -0.020 0.000 2.335 288 F HA 0.191 4.718 4.527 0.000 0.000 0.296 288 F C 1.938 177.730 175.800 -0.014 0.000 1.091 288 F CA 0.669 58.659 58.000 -0.017 0.000 1.399 288 F CB -0.876 38.110 39.000 -0.024 0.000 1.067 288 F HN 0.206 nan 8.300 nan 0.000 0.520 289 G N 0.317 109.209 108.800 0.153 0.000 2.536 289 G HA2 -0.358 3.603 3.960 0.000 0.000 0.277 289 G HA3 -0.358 3.603 3.960 0.000 0.000 0.277 289 G C 1.288 176.235 174.900 0.077 0.000 1.155 289 G CA 0.338 45.486 45.100 0.081 0.000 0.960 289 G HN 0.179 nan 8.290 nan 0.000 0.544 290 S N 0.581 116.315 115.700 0.057 0.000 2.461 290 S HA 0.033 4.503 4.470 0.000 0.000 0.228 290 S C 2.017 176.644 174.600 0.044 0.000 1.005 290 S CA 1.623 59.848 58.200 0.042 0.000 0.942 290 S CB -0.111 63.107 63.200 0.030 0.000 0.776 290 S HN 0.598 nan 8.310 nan 0.000 0.514 291 K N 1.328 121.766 120.400 0.064 0.000 2.209 291 K HA 0.030 4.350 4.320 0.000 0.000 0.204 291 K C 1.555 178.166 176.600 0.018 0.000 1.048 291 K CA 1.025 57.345 56.287 0.054 0.000 0.940 291 K CB -0.140 32.415 32.500 0.092 0.000 0.729 291 K HN 0.315 nan 8.250 nan 0.000 0.451 292 A N -0.030 122.807 122.820 0.029 0.000 2.275 292 A HA 0.253 4.573 4.320 0.000 0.000 0.212 292 A C 1.819 179.391 177.584 -0.021 0.000 1.201 292 A CA 0.682 52.695 52.037 -0.040 0.000 0.843 292 A CB -0.130 18.861 19.000 -0.014 0.000 0.873 292 A HN 0.348 nan 8.150 nan 0.000 0.492 293 A N 0.061 122.885 122.820 0.006 0.000 2.070 293 A HA 0.147 4.467 4.320 0.000 0.000 0.220 293 A C 2.328 179.920 177.584 0.012 0.000 1.159 293 A CA 1.750 53.794 52.037 0.012 0.000 0.656 293 A CB -0.590 18.419 19.000 0.016 0.000 0.800 293 A HN 0.923 nan 8.150 nan 0.000 0.453 294 A N -0.471 122.355 122.820 0.011 0.000 1.873 294 A HA 0.004 4.325 4.320 0.000 0.000 0.215 294 A C 2.072 179.675 177.584 0.031 0.000 1.186 294 A CA 1.666 53.720 52.037 0.028 0.000 0.616 294 A CB -0.567 18.460 19.000 0.046 0.000 0.823 294 A HN 0.624 nan 8.150 nan 0.000 0.442 295 L N -0.105 121.115 121.223 -0.006 0.000 2.093 295 L HA -0.004 4.336 4.340 0.000 0.000 0.208 295 L C 2.136 179.017 176.870 0.018 0.000 1.085 295 L CA 1.449 56.276 54.840 -0.020 0.000 0.755 295 L CB -0.532 41.434 42.059 -0.155 0.000 0.904 295 L HN 0.423 nan 8.230 nan 0.000 0.435 296 I N -0.761 119.814 120.570 0.009 0.000 2.252 296 I HA -0.217 3.953 4.170 0.000 0.000 0.245 296 I C 2.514 178.667 176.117 0.061 0.000 1.102 296 I CA 1.089 62.416 61.300 0.046 0.000 1.385 296 I CB -0.378 37.641 38.000 0.031 0.000 1.064 296 I HN 0.302 nan 8.210 nan 0.000 0.414 297 E N 0.881 121.109 120.200 0.046 0.000 2.106 297 E HA -0.222 4.128 4.350 0.000 0.000 0.192 297 E C 2.172 178.807 176.600 0.058 0.000 0.984 297 E CA 1.187 57.612 56.400 0.041 0.000 0.806 297 E CB -0.122 29.597 29.700 0.031 0.000 0.750 297 E HN 0.322 nan 8.360 nan 0.000 0.458 298 L N 0.899 122.173 121.223 0.085 0.000 2.046 298 L HA -0.140 4.200 4.340 0.000 0.000 0.208 298 L C 2.260 179.227 176.870 0.161 0.000 1.077 298 L CA 2.032 56.943 54.840 0.118 0.000 0.747 298 L CB -0.886 41.258 42.059 0.141 0.000 0.896 298 L HN 0.034 nan 8.230 nan 0.000 0.432 299 T N -0.829 113.850 114.554 0.208 0.000 2.720 299 T HA -0.251 4.099 4.350 0.000 0.000 0.268 299 T C 1.937 176.682 174.700 0.075 0.000 1.037 299 T CA 1.855 64.122 62.100 0.279 0.000 1.144 299 T CB -0.228 68.864 68.868 0.374 0.000 0.864 299 T HN 0.250 nan 8.240 nan 0.000 0.444 300 K N 0.647 121.061 120.400 0.023 0.000 2.148 300 K HA -0.012 4.308 4.320 0.000 0.000 0.204 300 K C 2.530 179.086 176.600 -0.073 0.000 1.050 300 K CA 0.895 57.142 56.287 -0.066 0.000 0.942 300 K CB 0.009 32.492 32.500 -0.028 0.000 0.724 300 K HN 0.370 nan 8.250 nan 0.000 0.446 301 Q N -0.022 119.772 119.800 -0.010 0.000 2.079 301 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 301 Q C 1.992 177.990 176.000 -0.003 0.000 0.974 301 Q CA 1.253 57.056 55.803 -0.000 0.000 0.840 301 Q CB 0.025 28.781 28.738 0.031 0.000 0.898 301 Q HN 0.294 nan 8.270 nan 0.000 0.430 302 L N 0.318 121.567 121.223 0.043 0.000 2.141 302 L HA -0.202 4.138 4.340 0.000 0.000 0.209 302 L C 2.559 179.422 176.870 -0.011 0.000 1.094 302 L CA 1.058 55.971 54.840 0.121 0.000 0.763 302 L CB -0.261 42.038 42.059 0.400 0.000 0.908 302 L HN 0.287 nan 8.230 nan 0.000 0.437 303 Q N 0.229 119.769 119.800 -0.432 0.000 2.119 303 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 303 Q C 1.592 177.429 176.000 -0.273 0.000 0.972 303 Q CA 1.458 56.784 55.803 -0.795 0.000 0.847 303 Q CB 0.161 28.254 28.738 -1.076 0.000 0.903 303 Q HN 0.421 nan 8.270 nan 0.000 0.433 304 N N 0.462 119.066 118.700 -0.160 0.000 2.515 304 N HA -0.078 4.662 4.740 0.000 0.000 0.185 304 N C 0.761 176.263 175.510 -0.014 0.000 1.109 304 N CA 0.680 53.687 53.050 -0.072 0.000 0.903 304 N CB -0.009 38.445 38.487 -0.055 0.000 0.969 304 N HN 0.368 nan 8.380 nan 0.000 0.450 305 R N -1.057 119.447 120.500 0.006 0.000 2.323 305 R HA 0.229 4.569 4.340 0.000 0.000 0.198 305 R C 1.466 177.822 176.300 0.093 0.000 0.988 305 R CA 0.592 56.719 56.100 0.044 0.000 1.041 305 R CB 0.013 30.338 30.300 0.042 0.000 0.926 305 R HN -0.025 nan 8.270 nan 0.000 0.476 306 S N 0.207 115.963 115.700 0.094 0.000 2.514 306 S HA 0.108 4.579 4.470 0.000 0.000 0.223 306 S C 1.213 175.895 174.600 0.136 0.000 1.046 306 S CA -0.234 58.067 58.200 0.169 0.000 0.914 306 S CB 0.108 63.371 63.200 0.104 0.000 0.807 306 S HN 0.291 nan 8.310 nan 0.000 0.497 307 N N 1.637 120.366 118.700 0.047 0.000 2.409 307 N HA 0.176 4.916 4.740 0.000 0.000 0.179 307 N C 1.386 176.921 175.510 0.041 0.000 1.032 307 N CA 0.445 53.511 53.050 0.026 0.000 0.898 307 N CB -0.282 38.194 38.487 -0.018 0.000 0.971 307 N HN 0.401 nan 8.380 nan 0.000 0.441 308 L N 0.926 122.177 121.223 0.047 0.000 2.456 308 L HA -0.087 4.253 4.340 0.000 0.000 0.224 308 L C 2.026 178.924 176.870 0.047 0.000 1.148 308 L CA 0.613 55.477 54.840 0.039 0.000 0.825 308 L CB -0.284 41.795 42.059 0.034 0.000 0.937 308 L HN 0.184 nan 8.230 nan 0.000 0.450 309 S N -1.730 114.014 115.700 0.072 0.000 2.428 309 S HA -0.030 4.441 4.470 0.000 0.000 0.230 309 S C 0.810 175.440 174.600 0.050 0.000 1.014 309 S CA 0.315 58.554 58.200 0.065 0.000 0.957 309 S CB -0.090 63.167 63.200 0.096 0.000 0.784 309 S HN 0.451 nan 8.310 nan 0.000 0.499 310 E N 0.000 120.230 120.200 0.050 0.000 2.725 310 E HA 0.000 4.350 4.350 0.000 0.000 0.291 310 E CA 0.000 56.418 56.400 0.030 0.000 0.976 310 E CB 0.000 29.716 29.700 0.026 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440