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 2vtm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.397 32.600 -0.339 0.000 1.302 2 E N 2.972 123.149 120.200 -0.038 0.000 2.209 2 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 2 E C -0.115 176.428 176.600 -0.096 0.000 0.993 2 E CA 2.269 58.638 56.400 -0.051 0.000 0.819 2 E CB 0.192 29.862 29.700 -0.049 0.000 0.745 2 E HN 0.807 nan 8.360 nan 0.000 0.477 3 N N -0.777 117.836 118.700 -0.145 0.000 2.322 3 N HA 0.140 4.879 4.740 -0.002 0.000 0.194 3 N C -1.064 173.996 175.510 -0.749 0.000 1.126 3 N CA 0.154 52.961 53.050 -0.406 0.000 0.845 3 N CB 0.242 38.441 38.487 -0.480 0.000 0.976 3 N HN 0.030 nan 8.380 nan 0.000 0.475 4 F N 0.484 120.380 119.950 -0.091 0.000 2.551 4 F HA 0.346 4.872 4.527 -0.002 0.000 0.316 4 F C -0.074 175.673 175.800 -0.088 0.000 1.089 4 F CA -1.170 56.779 58.000 -0.084 0.000 0.915 4 F CB 1.755 40.699 39.000 -0.092 0.000 1.186 4 F HN -0.168 nan 8.300 nan 0.000 0.456 5 Q N 4.309 124.159 119.800 0.083 0.000 2.381 5 Q HA 0.318 4.657 4.340 -0.002 0.000 0.263 5 Q C -1.210 174.798 176.000 0.012 0.000 1.030 5 Q CA -0.775 55.036 55.803 0.012 0.000 0.772 5 Q CB 1.054 29.780 28.738 -0.020 0.000 1.232 5 Q HN 0.638 nan 8.270 nan 0.000 0.476 6 K N 3.105 123.477 120.400 -0.047 0.000 2.382 6 K HA 0.035 4.354 4.320 -0.002 0.000 0.286 6 K C 0.768 177.332 176.600 -0.059 0.000 1.062 6 K CA -0.253 55.973 56.287 -0.102 0.000 1.000 6 K CB 1.096 33.392 32.500 -0.339 0.000 0.954 6 K HN 0.494 nan 8.250 nan 0.000 0.470 7 V N 2.862 122.771 119.914 -0.009 0.000 2.273 7 V HA -0.157 3.962 4.120 -0.002 0.000 0.242 7 V C 0.738 176.850 176.094 0.030 0.000 1.035 7 V CA 1.332 63.630 62.300 -0.004 0.000 1.013 7 V CB -0.450 31.355 31.823 -0.030 0.000 0.652 7 V HN 0.915 nan 8.190 nan 0.000 0.452 8 E N -0.684 119.573 120.200 0.096 0.000 2.388 8 E HA 0.290 4.639 4.350 -0.002 0.000 0.280 8 E C -1.066 175.745 176.600 0.351 0.000 1.019 8 E CA -0.876 55.622 56.400 0.164 0.000 0.806 8 E CB 1.595 31.366 29.700 0.119 0.000 1.246 8 E HN 0.080 nan 8.360 nan 0.000 0.443 9 K N 2.276 122.938 120.400 0.437 0.000 2.448 9 K HA 0.101 4.420 4.320 -0.002 0.000 0.278 9 K C 0.767 177.457 176.600 0.149 0.000 1.009 9 K CA 0.390 56.868 56.287 0.319 0.000 0.995 9 K CB 0.306 32.952 32.500 0.243 0.000 0.917 9 K HN 0.640 nan 8.250 nan 0.000 0.481 10 I N -0.192 120.416 120.570 0.064 0.000 4.442 10 I HA 0.381 4.550 4.170 -0.002 0.000 0.331 10 I C 0.388 176.520 176.117 0.026 0.000 1.364 10 I CA -0.506 60.841 61.300 0.079 0.000 1.207 10 I CB 1.083 39.171 38.000 0.146 0.000 1.298 10 I HN 0.598 nan 8.210 nan 0.000 0.463 11 G N 1.149 109.934 108.800 -0.026 0.000 2.548 11 G HA2 0.568 4.527 3.960 -0.002 0.000 0.301 11 G HA3 0.568 4.527 3.960 -0.002 0.000 0.301 11 G C -1.789 173.093 174.900 -0.029 0.000 1.349 11 G CA -0.428 44.656 45.100 -0.027 0.000 0.792 11 G HN 0.183 nan 8.290 nan 0.000 0.481 12 E N -0.088 120.126 120.200 0.023 0.000 2.759 12 E HA 0.391 4.740 4.350 -0.002 0.000 0.318 12 E C 0.365 177.049 176.600 0.140 0.000 1.093 12 E CA -0.647 55.852 56.400 0.165 0.000 0.762 12 E CB 1.405 31.246 29.700 0.236 0.000 1.543 12 E HN 0.781 nan 8.360 nan 0.000 0.381 13 G N 0.575 109.385 108.800 0.016 0.000 2.683 13 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.260 13 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.260 13 G C 1.226 176.100 174.900 -0.043 0.000 1.238 13 G CA 0.452 45.532 45.100 -0.033 0.000 0.934 13 G HN 0.396 nan 8.290 nan 0.000 0.534 14 T N -2.073 112.360 114.554 -0.202 0.000 2.759 14 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 14 T C 1.886 176.363 174.700 -0.372 0.000 1.042 14 T CA 2.165 64.056 62.100 -0.348 0.000 1.140 14 T CB -0.433 68.059 68.868 -0.627 0.000 0.864 14 T HN 0.419 nan 8.240 nan 0.000 0.455 15 Y N 1.785 122.021 120.300 -0.107 0.000 2.420 15 Y HA 0.480 5.028 4.550 -0.002 0.000 0.292 15 Y C 1.866 177.509 175.900 -0.430 0.000 1.119 15 Y CA 0.070 58.024 58.100 -0.242 0.000 1.229 15 Y CB -0.343 37.962 38.460 -0.259 0.000 1.026 15 Y HN 0.674 nan 8.280 nan 0.000 0.554 16 G N -1.315 107.191 108.800 -0.490 0.000 2.345 16 G HA2 0.215 4.174 3.960 -0.002 0.000 0.285 16 G HA3 0.215 4.174 3.960 -0.002 0.000 0.285 16 G C -1.667 172.714 174.900 -0.866 0.000 1.297 16 G CA -0.769 43.631 45.100 -1.166 0.000 0.875 16 G HN -0.155 nan 8.290 nan 0.000 0.506 17 V N 0.038 119.503 119.914 -0.747 0.000 2.655 17 V HA 0.429 4.548 4.120 -0.002 0.000 0.300 17 V C 0.584 176.418 176.094 -0.434 0.000 1.044 17 V CA -0.319 61.709 62.300 -0.452 0.000 1.095 17 V CB 1.127 32.695 31.823 -0.425 0.000 0.952 17 V HN 0.745 nan 8.190 nan 0.000 0.485 18 V N 5.156 124.829 119.914 -0.401 0.000 2.384 18 V HA 0.443 4.562 4.120 -0.002 0.000 0.287 18 V C -0.793 175.090 176.094 -0.351 0.000 1.020 18 V CA -0.699 61.448 62.300 -0.255 0.000 0.850 18 V CB 0.950 32.719 31.823 -0.091 0.000 0.987 18 V HN 0.687 nan 8.190 nan 0.000 0.436 19 Y N 2.459 122.803 120.300 0.072 0.000 2.420 19 Y HA 0.490 5.039 4.550 -0.002 0.000 0.334 19 Y C 0.414 176.368 175.900 0.090 0.000 1.094 19 Y CA -1.126 57.017 58.100 0.072 0.000 1.126 19 Y CB 1.490 39.981 38.460 0.051 0.000 1.217 19 Y HN 0.533 nan 8.280 nan 0.000 0.462 20 K N 2.059 122.614 120.400 0.257 0.000 2.276 20 K HA 0.747 5.065 4.320 -0.002 0.000 0.283 20 K C -1.038 175.612 176.600 0.083 0.000 1.044 20 K CA -0.145 56.215 56.287 0.122 0.000 0.944 20 K CB 0.354 32.842 32.500 -0.020 0.000 1.012 20 K HN 0.831 nan 8.250 nan 0.000 0.472 21 A N 3.901 126.753 122.820 0.055 0.000 2.594 21 A HA 0.538 4.857 4.320 -0.002 0.000 0.291 21 A C -1.513 176.136 177.584 0.109 0.000 1.105 21 A CA -0.977 51.116 52.037 0.094 0.000 0.694 21 A CB 1.456 20.548 19.000 0.154 0.000 1.291 21 A HN 0.859 nan 8.150 nan 0.000 0.410 22 R N 2.032 122.604 120.500 0.120 0.000 2.422 22 R HA 0.250 4.588 4.340 -0.002 0.000 0.307 22 R C -0.793 175.524 176.300 0.029 0.000 1.004 22 R CA -0.580 55.562 56.100 0.070 0.000 0.882 22 R CB 0.682 30.979 30.300 -0.006 0.000 1.164 22 R HN 0.800 nan 8.270 nan 0.000 0.489 23 N N 3.617 122.321 118.700 0.007 0.000 2.142 23 N HA -0.133 4.606 4.740 -0.002 0.000 0.282 23 N C -0.037 175.321 175.510 -0.254 0.000 1.342 23 N CA 0.793 53.650 53.050 -0.321 0.000 0.831 23 N CB 0.759 39.131 38.487 -0.192 0.000 1.083 23 N HN 0.687 nan 8.380 nan 0.000 0.492 24 K N 2.717 122.919 120.400 -0.330 0.000 2.439 24 K HA -0.113 4.206 4.320 -0.002 0.000 0.197 24 K C 1.482 177.990 176.600 -0.154 0.000 1.041 24 K CA 0.738 56.905 56.287 -0.200 0.000 0.970 24 K CB 0.164 32.548 32.500 -0.193 0.000 0.773 24 K HN 0.563 nan 8.250 nan 0.000 0.479 25 L N -2.843 118.277 121.223 -0.170 0.000 2.653 25 L HA 0.155 4.494 4.340 -0.002 0.000 0.230 25 L C 1.710 178.527 176.870 -0.088 0.000 1.055 25 L CA 0.627 55.397 54.840 -0.115 0.000 0.880 25 L CB -0.169 41.822 42.059 -0.114 0.000 1.195 25 L HN -0.102 nan 8.230 nan 0.000 0.492 26 T N -3.804 110.692 114.554 -0.096 0.000 3.086 26 T HA 0.403 4.751 4.350 -0.002 0.000 0.250 26 T C 1.652 176.330 174.700 -0.037 0.000 1.074 26 T CA 0.393 62.459 62.100 -0.055 0.000 0.988 26 T CB -0.108 68.736 68.868 -0.041 0.000 0.988 26 T HN 0.757 nan 8.240 nan 0.000 0.530 27 G N 1.475 110.246 108.800 -0.048 0.000 2.343 27 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.264 27 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.264 27 G C 0.003 174.896 174.900 -0.012 0.000 0.989 27 G CA 0.600 45.682 45.100 -0.031 0.000 0.627 27 G HN 0.741 nan 8.290 nan 0.000 0.549 28 E N 0.777 120.979 120.200 0.003 0.000 2.652 28 E HA 0.272 4.621 4.350 -0.002 0.000 0.255 28 E C 0.895 177.528 176.600 0.055 0.000 0.952 28 E CA 0.395 56.819 56.400 0.040 0.000 0.947 28 E CB 0.620 30.359 29.700 0.066 0.000 0.912 28 E HN 0.864 nan 8.360 nan 0.000 0.489 29 V N 3.719 123.655 119.914 0.037 0.000 2.509 29 V HA 0.583 4.702 4.120 -0.002 0.000 0.284 29 V C -0.142 176.000 176.094 0.080 0.000 1.047 29 V CA -0.373 61.929 62.300 0.003 0.000 0.952 29 V CB 1.158 32.889 31.823 -0.152 0.000 0.988 29 V HN 0.428 nan 8.190 nan 0.000 0.469 30 V N 2.296 122.278 119.914 0.113 0.000 3.160 30 V HA 1.011 5.130 4.120 -0.002 0.000 0.310 30 V C 0.090 176.325 176.094 0.236 0.000 1.181 30 V CA -0.603 61.814 62.300 0.194 0.000 1.047 30 V CB 1.378 33.295 31.823 0.158 0.000 1.068 30 V HN 1.689 nan 8.190 nan 0.000 0.441 31 A N 1.959 124.950 122.820 0.286 0.000 2.274 31 A HA 0.808 5.127 4.320 -0.002 0.000 0.309 31 A C -0.833 176.859 177.584 0.179 0.000 1.226 31 A CA -0.392 51.813 52.037 0.280 0.000 0.853 31 A CB 0.646 19.814 19.000 0.279 0.000 1.146 31 A HN 1.165 nan 8.150 nan 0.000 0.518 32 L N 2.456 123.754 121.223 0.125 0.000 2.280 32 L HA 0.515 4.854 4.340 -0.002 0.000 0.287 32 L C -0.136 176.805 176.870 0.118 0.000 1.023 32 L CA -0.126 54.737 54.840 0.038 0.000 0.819 32 L CB 1.156 43.193 42.059 -0.037 0.000 1.212 32 L HN 0.627 nan 8.230 nan 0.000 0.420 33 K N 3.904 124.376 120.400 0.121 0.000 2.240 33 K HA 0.427 4.745 4.320 -0.002 0.000 0.271 33 K C -0.843 175.778 176.600 0.035 0.000 1.018 33 K CA -0.313 56.028 56.287 0.091 0.000 0.874 33 K CB 0.854 33.463 32.500 0.183 0.000 1.098 33 K HN 0.372 nan 8.250 nan 0.000 0.458 34 K N 4.035 124.402 120.400 -0.053 0.000 2.211 34 K HA 0.399 4.718 4.320 -0.002 0.000 0.275 34 K C -0.340 176.072 176.600 -0.314 0.000 1.024 34 K CA -0.366 55.784 56.287 -0.227 0.000 0.887 34 K CB 1.057 33.489 32.500 -0.114 0.000 1.084 34 K HN 0.406 nan 8.250 nan 0.000 0.463 45 P HA 0.315 nan 4.420 nan 0.000 0.268 45 P C 1.005 178.297 177.300 -0.013 0.000 1.205 45 P CA -0.053 63.056 63.100 0.015 0.000 0.771 45 P CB 0.825 32.541 31.700 0.027 0.000 0.858 46 S N 1.016 116.714 115.700 -0.004 0.000 2.348 46 S HA -0.210 4.259 4.470 -0.002 0.000 0.221 46 S C 1.859 176.440 174.600 -0.032 0.000 1.033 46 S CA 1.788 59.980 58.200 -0.013 0.000 1.010 46 S CB -1.643 61.557 63.200 0.001 0.000 0.891 46 S HN 0.768 nan 8.310 nan 0.000 0.442 47 T N 2.138 116.676 114.554 -0.027 0.000 2.620 47 T HA -0.235 4.114 4.350 -0.002 0.000 0.267 47 T C 1.962 176.617 174.700 -0.075 0.000 1.044 47 T CA 1.625 63.700 62.100 -0.042 0.000 1.161 47 T CB -1.043 67.806 68.868 -0.031 0.000 0.862 47 T HN 0.494 nan 8.240 nan 0.000 0.438 48 A N 1.611 124.385 122.820 -0.076 0.000 1.898 48 A HA 0.132 4.450 4.320 -0.002 0.000 0.216 48 A C 2.411 179.912 177.584 -0.139 0.000 1.181 48 A CA 1.570 53.529 52.037 -0.130 0.000 0.620 48 A CB -0.829 18.168 19.000 -0.006 0.000 0.819 48 A HN 0.732 nan 8.150 nan 0.000 0.442 49 I N -0.804 119.697 120.570 -0.115 0.000 2.361 49 I HA -0.201 3.967 4.170 -0.002 0.000 0.251 49 I C 2.109 178.173 176.117 -0.089 0.000 1.133 49 I CA 1.743 62.968 61.300 -0.125 0.000 1.413 49 I CB -0.227 37.665 38.000 -0.181 0.000 1.073 49 I HN 0.200 nan 8.210 nan 0.000 0.424 50 R N 0.304 120.759 120.500 -0.075 0.000 2.148 50 R HA -0.034 4.305 4.340 -0.002 0.000 0.223 50 R C 2.081 178.338 176.300 -0.071 0.000 1.088 50 R CA 1.001 57.066 56.100 -0.058 0.000 0.985 50 R CB -0.260 30.015 30.300 -0.041 0.000 0.880 50 R HN 0.413 nan 8.270 nan 0.000 0.451 51 E N 0.637 120.774 120.200 -0.106 0.000 2.072 51 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 51 E C 1.975 178.496 176.600 -0.132 0.000 0.982 51 E CA 0.790 57.114 56.400 -0.127 0.000 0.803 51 E CB 0.010 29.597 29.700 -0.188 0.000 0.755 51 E HN 0.206 nan 8.360 nan 0.000 0.453 52 I N 1.216 121.694 120.570 -0.154 0.000 2.361 52 I HA -0.164 4.004 4.170 -0.002 0.000 0.251 52 I C 1.938 178.017 176.117 -0.064 0.000 1.133 52 I CA 1.052 62.285 61.300 -0.112 0.000 1.413 52 I CB -1.080 36.866 38.000 -0.090 0.000 1.073 52 I HN -0.073 nan 8.210 nan 0.000 0.424 53 S N 0.664 116.330 115.700 -0.058 0.000 2.470 53 S HA 0.112 4.580 4.470 -0.002 0.000 0.225 53 S C 2.067 176.649 174.600 -0.031 0.000 1.006 53 S CA 0.308 58.485 58.200 -0.038 0.000 0.934 53 S CB -0.016 63.166 63.200 -0.030 0.000 0.778 53 S HN 0.363 nan 8.310 nan 0.000 0.517 54 L N 1.270 122.471 121.223 -0.037 0.000 2.042 54 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 54 L C 2.116 178.967 176.870 -0.031 0.000 1.076 54 L CA 1.311 56.132 54.840 -0.033 0.000 0.749 54 L CB -0.891 41.146 42.059 -0.036 0.000 0.893 54 L HN 0.334 nan 8.230 nan 0.000 0.432 55 L N -0.306 120.903 121.223 -0.023 0.000 2.201 55 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 55 L C 2.568 179.446 176.870 0.014 0.000 1.105 55 L CA 1.006 55.849 54.840 0.004 0.000 0.775 55 L CB -0.497 41.580 42.059 0.030 0.000 0.913 55 L HN 0.259 nan 8.230 nan 0.000 0.440 56 K N 0.382 120.779 120.400 -0.005 0.000 2.211 56 K HA -0.190 4.129 4.320 -0.002 0.000 0.204 56 K C 1.626 178.227 176.600 0.001 0.000 1.047 56 K CA 1.384 57.668 56.287 -0.006 0.000 0.935 56 K CB -0.002 32.487 32.500 -0.018 0.000 0.728 56 K HN 0.460 nan 8.250 nan 0.000 0.452 57 E N 0.244 120.441 120.200 -0.005 0.000 2.452 57 E HA -0.019 4.330 4.350 -0.002 0.000 0.197 57 E C -0.007 176.597 176.600 0.007 0.000 1.022 57 E CA -0.145 56.254 56.400 -0.002 0.000 0.890 57 E CB 0.302 29.994 29.700 -0.012 0.000 0.918 57 E HN 0.025 nan 8.360 nan 0.000 0.496 58 L N 2.821 124.045 121.223 0.002 0.000 2.384 58 L HA 0.141 4.480 4.340 -0.002 0.000 0.258 58 L C -0.982 175.993 176.870 0.176 0.000 1.266 58 L CA 0.025 54.897 54.840 0.053 0.000 1.162 58 L CB -0.292 41.736 42.059 -0.051 0.000 1.375 58 L HN -0.118 nan 8.230 nan 0.000 0.420 59 N N 2.604 121.381 118.700 0.129 0.000 2.405 59 N HA 0.450 5.189 4.740 -0.002 0.000 0.299 59 N C -1.237 174.041 175.510 -0.387 0.000 1.075 59 N CA -0.532 52.483 53.050 -0.058 0.000 0.884 59 N CB 1.548 40.005 38.487 -0.052 0.000 1.194 59 N HN 0.565 nan 8.380 nan 0.000 0.491 60 H N 0.030 118.805 119.070 -0.491 0.000 3.094 60 H HA 0.251 4.806 4.556 -0.002 0.000 0.335 60 H C -2.191 172.937 175.328 -0.333 0.000 1.254 60 H CA -0.894 54.756 56.048 -0.663 0.000 1.240 60 H CB 1.785 30.926 29.762 -1.035 0.000 1.936 60 H HN 0.235 nan 8.280 nan 0.000 0.536 61 P HA -0.050 nan 4.420 nan 0.000 0.221 61 P C -0.161 177.091 177.300 -0.079 0.000 1.145 61 P CA 1.291 64.219 63.100 -0.287 0.000 0.795 61 P CB 0.199 31.679 31.700 -0.367 0.000 0.775 62 N N -1.098 117.693 118.700 0.151 0.000 2.279 62 N HA 0.140 4.878 4.740 -0.002 0.000 0.226 62 N C -0.413 175.131 175.510 0.057 0.000 1.126 62 N CA -0.040 53.082 53.050 0.120 0.000 0.846 62 N CB 0.333 38.899 38.487 0.131 0.000 1.050 62 N HN 0.039 nan 8.380 nan 0.000 0.502 63 I N 1.252 121.845 120.570 0.039 0.000 2.466 63 I HA 0.240 4.409 4.170 -0.002 0.000 0.289 63 I C 0.003 176.140 176.117 0.034 0.000 1.026 63 I CA -0.870 60.445 61.300 0.026 0.000 1.078 63 I CB 1.806 39.790 38.000 -0.027 0.000 1.249 63 I HN -0.259 nan 8.210 nan 0.000 0.429 64 V N 6.118 126.057 119.914 0.042 0.000 2.493 64 V HA -0.037 4.081 4.120 -0.002 0.000 0.292 64 V C 0.897 177.090 176.094 0.164 0.000 1.016 64 V CA -0.062 62.267 62.300 0.049 0.000 1.097 64 V CB 0.166 31.959 31.823 -0.050 0.000 0.947 64 V HN 0.662 nan 8.190 nan 0.000 0.479 65 K N 4.588 125.084 120.400 0.161 0.000 2.339 65 K HA 0.208 4.527 4.320 -0.002 0.000 0.286 65 K C -0.341 176.428 176.600 0.281 0.000 1.050 65 K CA -0.760 55.628 56.287 0.168 0.000 0.956 65 K CB 0.583 33.131 32.500 0.080 0.000 0.990 65 K HN 0.539 nan 8.250 nan 0.000 0.475 66 L N 7.068 128.428 121.223 0.227 0.000 2.515 66 L HA 0.049 4.387 4.340 -0.002 0.000 0.281 66 L C 0.591 177.398 176.870 -0.105 0.000 1.131 66 L CA 0.516 55.304 54.840 -0.087 0.000 0.905 66 L CB 0.144 42.175 42.059 -0.048 0.000 1.246 66 L HN 0.822 nan 8.230 nan 0.000 0.463 67 L N 3.068 124.209 121.223 -0.136 0.000 2.095 67 L HA 0.148 4.487 4.340 -0.002 0.000 0.204 67 L C 0.236 177.069 176.870 -0.062 0.000 1.080 67 L CA 0.714 55.523 54.840 -0.052 0.000 0.759 67 L CB -0.157 41.901 42.059 -0.001 0.000 0.914 67 L HN 0.611 nan 8.230 nan 0.000 0.439 68 D N -1.846 118.479 120.400 -0.124 0.000 2.623 68 D HA 0.308 4.946 4.640 -0.002 0.000 0.241 68 D C -1.493 174.739 176.300 -0.114 0.000 1.241 68 D CA -0.230 53.728 54.000 -0.071 0.000 0.788 68 D CB 3.593 44.399 40.800 0.011 0.000 1.413 68 D HN -0.325 nan 8.370 nan 0.000 0.429 69 V N 2.096 121.981 119.914 -0.048 0.000 2.443 69 V HA 0.474 4.593 4.120 -0.002 0.000 0.293 69 V C -0.968 175.155 176.094 0.048 0.000 1.021 69 V CA -0.431 61.853 62.300 -0.026 0.000 0.848 69 V CB 0.994 32.799 31.823 -0.030 0.000 0.998 69 V HN 0.416 nan 8.190 nan 0.000 0.424 70 I N 7.136 127.766 120.570 0.100 0.000 2.330 70 I HA 0.396 4.565 4.170 -0.002 0.000 0.286 70 I C -0.008 176.267 176.117 0.264 0.000 1.025 70 I CA -0.368 61.032 61.300 0.168 0.000 1.197 70 I CB 0.863 38.957 38.000 0.158 0.000 1.358 70 I HN 0.628 nan 8.210 nan 0.000 0.467 71 H N 6.703 125.827 119.070 0.090 0.000 2.787 71 H HA 0.354 4.909 4.556 -0.002 0.000 0.275 71 H C -0.738 174.641 175.328 0.085 0.000 1.183 71 H CA -0.383 55.713 56.048 0.079 0.000 1.290 71 H CB 0.607 30.396 29.762 0.045 0.000 1.438 71 H HN 0.656 nan 8.280 nan 0.000 0.487 72 T N 1.248 115.829 114.554 0.044 0.000 2.912 72 T HA 0.177 4.526 4.350 -0.002 0.000 0.299 72 T C 0.093 174.777 174.700 -0.028 0.000 1.052 72 T CA -1.012 61.071 62.100 -0.028 0.000 0.996 72 T CB 1.950 70.848 68.868 0.049 0.000 1.070 72 T HN 0.719 nan 8.240 nan 0.000 0.465 73 E N 1.418 121.573 120.200 -0.074 0.000 2.971 73 E HA -0.303 4.046 4.350 -0.002 0.000 0.278 73 E C -0.010 176.567 176.600 -0.038 0.000 1.009 73 E CA 0.494 56.875 56.400 -0.032 0.000 0.862 73 E CB -1.692 28.027 29.700 0.032 0.000 1.436 73 E HN 0.847 nan 8.360 nan 0.000 0.434 74 N N -1.413 117.214 118.700 -0.121 0.000 2.863 74 N HA -0.149 4.590 4.740 -0.002 0.000 0.245 74 N C -0.252 175.294 175.510 0.060 0.000 1.001 74 N CA 1.637 54.676 53.050 -0.018 0.000 0.901 74 N CB -0.630 37.864 38.487 0.011 0.000 1.124 74 N HN 0.288 nan 8.380 nan 0.000 0.582 75 K N 0.951 121.376 120.400 0.042 0.000 2.144 75 K HA 0.428 4.747 4.320 -0.002 0.000 0.270 75 K C 0.348 176.958 176.600 0.017 0.000 1.005 75 K CA -0.425 55.846 56.287 -0.026 0.000 0.932 75 K CB 1.579 34.072 32.500 -0.012 0.000 1.021 75 K HN 0.135 nan 8.250 nan 0.000 0.462 76 L N 3.241 124.335 121.223 -0.215 0.000 2.341 76 L HA 0.402 4.741 4.340 -0.002 0.000 0.278 76 L C -1.421 175.164 176.870 -0.474 0.000 1.005 76 L CA -0.883 53.865 54.840 -0.154 0.000 0.818 76 L CB 0.846 42.824 42.059 -0.135 0.000 1.259 76 L HN 0.528 nan 8.230 nan 0.000 0.418 77 Y N 4.393 124.687 120.300 -0.010 0.000 2.409 77 Y HA 0.552 5.101 4.550 -0.002 0.000 0.343 77 Y C -0.368 175.473 175.900 -0.099 0.000 0.973 77 Y CA -0.710 57.353 58.100 -0.061 0.000 1.064 77 Y CB 2.014 40.427 38.460 -0.078 0.000 1.207 77 Y HN 0.307 nan 8.280 nan 0.000 0.452 78 L N 3.866 125.093 121.223 0.005 0.000 2.341 78 L HA 0.732 5.071 4.340 -0.002 0.000 0.278 78 L C -1.054 175.649 176.870 -0.279 0.000 1.005 78 L CA -1.258 53.472 54.840 -0.183 0.000 0.818 78 L CB 1.765 43.704 42.059 -0.201 0.000 1.259 78 L HN 0.297 nan 8.230 nan 0.000 0.418 79 V N 2.659 122.324 119.914 -0.414 0.000 2.370 79 V HA 0.466 4.585 4.120 -0.002 0.000 0.283 79 V C -0.447 175.376 176.094 -0.451 0.000 1.023 79 V CA -0.338 61.761 62.300 -0.334 0.000 0.857 79 V CB 1.144 32.820 31.823 -0.245 0.000 0.985 79 V HN 0.389 nan 8.190 nan 0.000 0.443 80 F N 1.889 121.850 119.950 0.017 0.000 2.523 80 F HA 0.504 5.030 4.527 -0.002 0.000 0.329 80 F C 0.813 176.650 175.800 0.061 0.000 1.061 80 F CA -1.174 56.847 58.000 0.036 0.000 0.967 80 F CB 1.294 40.312 39.000 0.030 0.000 1.218 80 F HN 0.647 nan 8.300 nan 0.000 0.480 81 E N 0.812 121.169 120.200 0.262 0.000 2.437 81 E HA 0.041 4.390 4.350 -0.002 0.000 0.263 81 E C -1.164 175.552 176.600 0.194 0.000 1.030 81 E CA -0.181 56.335 56.400 0.194 0.000 0.934 81 E CB 0.522 30.300 29.700 0.131 0.000 0.943 81 E HN 0.471 nan 8.360 nan 0.000 0.444 82 F N 3.122 123.098 119.950 0.043 0.000 2.411 82 F HA 0.389 4.915 4.527 -0.002 0.000 0.350 82 F C -1.297 174.469 175.800 -0.057 0.000 1.114 82 F CA -0.808 57.179 58.000 -0.021 0.000 1.135 82 F CB 0.556 39.518 39.000 -0.064 0.000 1.120 82 F HN 0.361 nan 8.300 nan 0.000 0.495 83 L N 6.016 126.740 121.223 -0.830 0.000 2.342 83 L HA 0.346 4.685 4.340 -0.002 0.000 0.271 83 L C 0.255 176.525 176.870 -1.001 0.000 1.008 83 L CA -0.448 54.024 54.840 -0.613 0.000 0.818 83 L CB 1.824 43.705 42.059 -0.297 0.000 1.296 83 L HN 0.634 nan 8.230 nan 0.000 0.427 84 H N -0.821 117.991 119.070 -0.431 0.000 2.544 84 H HA 0.230 4.784 4.556 -0.002 0.000 0.269 84 H C -0.011 175.238 175.328 -0.132 0.000 0.970 84 H CA 0.510 56.430 56.048 -0.213 0.000 1.219 84 H CB 0.530 30.330 29.762 0.062 0.000 1.421 84 H HN 0.473 nan 8.280 nan 0.000 0.555 85 Q N 0.687 120.456 119.800 -0.050 0.000 2.456 85 Q HA 0.229 4.568 4.340 -0.002 0.000 0.284 85 Q C -1.562 174.386 176.000 -0.086 0.000 1.061 85 Q CA -1.062 54.723 55.803 -0.030 0.000 0.799 85 Q CB 2.202 30.958 28.738 0.030 0.000 1.445 85 Q HN 0.317 nan 8.270 nan 0.000 0.411 86 D N 0.455 120.827 120.400 -0.046 0.000 2.340 86 D HA 0.194 4.832 4.640 -0.002 0.000 0.243 86 D C 0.439 176.743 176.300 0.006 0.000 0.988 86 D CA -0.728 53.236 54.000 -0.061 0.000 0.959 86 D CB 0.950 41.711 40.800 -0.065 0.000 1.226 86 D HN 0.444 nan 8.370 nan 0.000 0.509 87 L N 0.266 121.478 121.223 -0.018 0.000 2.275 87 L HA 0.016 4.355 4.340 -0.002 0.000 0.215 87 L C 1.890 178.834 176.870 0.123 0.000 1.119 87 L CA 1.623 56.507 54.840 0.073 0.000 0.790 87 L CB -0.770 41.285 42.059 -0.008 0.000 0.919 87 L HN 0.558 nan 8.230 nan 0.000 0.443 88 K N 0.290 120.724 120.400 0.058 0.000 2.001 88 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 88 K C 1.940 178.592 176.600 0.086 0.000 1.048 88 K CA 1.830 58.154 56.287 0.063 0.000 0.932 88 K CB -0.166 32.349 32.500 0.024 0.000 0.715 88 K HN 0.335 nan 8.250 nan 0.000 0.437 89 K N -0.702 119.754 120.400 0.092 0.000 2.148 89 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 89 K C 2.111 178.804 176.600 0.155 0.000 1.050 89 K CA 1.165 57.514 56.287 0.103 0.000 0.942 89 K CB -0.317 32.241 32.500 0.097 0.000 0.724 89 K HN 0.116 nan 8.250 nan 0.000 0.446 90 F N 2.043 122.017 119.950 0.040 0.000 2.186 90 F HA -0.078 4.447 4.527 -0.002 0.000 0.299 90 F C 2.082 177.923 175.800 0.069 0.000 1.090 90 F CA 1.280 59.318 58.000 0.063 0.000 1.307 90 F CB -0.105 38.949 39.000 0.089 0.000 1.019 90 F HN -0.097 nan 8.300 nan 0.000 0.489 91 M N -0.323 119.296 119.600 0.032 0.000 2.099 91 M HA -0.193 4.286 4.480 -0.002 0.000 0.262 91 M C 1.822 178.088 176.300 -0.055 0.000 1.067 91 M CA 1.693 56.967 55.300 -0.042 0.000 1.124 91 M CB -0.689 31.946 32.600 0.058 0.000 1.353 91 M HN 0.009 nan 8.290 nan 0.000 0.410 92 D N 0.983 121.380 120.400 -0.004 0.000 2.103 92 D HA -0.145 4.493 4.640 -0.002 0.000 0.190 92 D C 1.965 178.241 176.300 -0.040 0.000 0.997 92 D CA 1.885 55.882 54.000 -0.005 0.000 0.833 92 D CB -0.406 40.407 40.800 0.022 0.000 0.961 92 D HN 0.330 nan 8.370 nan 0.000 0.447 93 A N 0.288 123.080 122.820 -0.046 0.000 1.986 93 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 93 A C 1.998 179.497 177.584 -0.141 0.000 1.171 93 A CA 1.779 53.774 52.037 -0.069 0.000 0.640 93 A CB -0.261 18.725 19.000 -0.024 0.000 0.811 93 A HN 0.206 nan 8.150 nan 0.000 0.451 94 S N -0.597 114.961 115.700 -0.237 0.000 2.583 94 S HA 0.478 4.947 4.470 -0.002 0.000 0.239 94 S C 1.536 176.052 174.600 -0.142 0.000 0.966 94 S CA 0.258 58.312 58.200 -0.244 0.000 0.973 94 S CB 0.347 63.291 63.200 -0.427 0.000 0.794 94 S HN 0.728 nan 8.310 nan 0.000 0.463 95 A N 1.923 124.686 122.820 -0.095 0.000 1.902 95 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 95 A C 1.907 179.459 177.584 -0.053 0.000 1.181 95 A CA 1.099 53.100 52.037 -0.061 0.000 0.623 95 A CB -0.512 18.465 19.000 -0.039 0.000 0.818 95 A HN 0.515 nan 8.150 nan 0.000 0.443 96 L N -1.426 119.766 121.223 -0.051 0.000 2.156 96 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 96 L C 2.583 179.430 176.870 -0.039 0.000 1.095 96 L CA 1.901 56.718 54.840 -0.040 0.000 0.770 96 L CB -0.415 41.623 42.059 -0.034 0.000 0.914 96 L HN 0.579 nan 8.230 nan 0.000 0.439 97 T N -1.775 112.750 114.554 -0.049 0.000 2.955 97 T HA 0.318 4.667 4.350 -0.002 0.000 0.251 97 T C 0.706 175.379 174.700 -0.044 0.000 1.002 97 T CA 0.577 62.652 62.100 -0.041 0.000 0.970 97 T CB 0.319 69.165 68.868 -0.036 0.000 1.091 97 T HN 0.477 nan 8.240 nan 0.000 0.495 98 G N 1.471 110.233 108.800 -0.063 0.000 2.716 98 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 98 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 98 G C -0.578 174.286 174.900 -0.061 0.000 1.337 98 G CA -0.483 44.583 45.100 -0.057 0.000 0.829 98 G HN 0.592 nan 8.290 nan 0.000 0.599 99 I N 2.820 123.362 120.570 -0.047 0.000 2.533 99 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 99 I C -1.494 174.641 176.117 0.030 0.000 1.109 99 I CA -1.434 59.861 61.300 -0.007 0.000 1.412 99 I CB 0.784 38.831 38.000 0.079 0.000 1.396 99 I HN 0.236 nan 8.210 nan 0.000 0.543 100 P HA -0.042 nan 4.420 nan 0.000 0.265 100 P C 0.615 177.936 177.300 0.034 0.000 1.193 100 P CA -0.283 62.831 63.100 0.023 0.000 0.765 100 P CB 0.682 32.391 31.700 0.015 0.000 0.823 101 L N 6.743 127.994 121.223 0.046 0.000 2.051 101 L HA -0.148 4.191 4.340 -0.002 0.000 0.214 101 L C -0.979 175.913 176.870 0.037 0.000 1.076 101 L CA 2.612 57.499 54.840 0.079 0.000 0.758 101 L CB -1.945 40.167 42.059 0.089 0.000 0.890 101 L HN 0.394 nan 8.230 nan 0.000 0.433 102 P HA -0.161 nan 4.420 nan 0.000 0.220 102 P C 2.131 179.387 177.300 -0.073 0.000 1.148 102 P CA 1.240 64.306 63.100 -0.058 0.000 0.803 102 P CB -0.065 31.600 31.700 -0.059 0.000 0.782 103 L N -1.141 120.032 121.223 -0.083 0.000 2.131 103 L HA -0.058 4.281 4.340 -0.002 0.000 0.206 103 L C 2.128 178.868 176.870 -0.216 0.000 1.087 103 L CA 1.263 55.974 54.840 -0.215 0.000 0.767 103 L CB -0.415 41.538 42.059 -0.176 0.000 0.917 103 L HN -0.086 nan 8.230 nan 0.000 0.441 104 I N 0.039 120.614 120.570 0.008 0.000 2.252 104 I HA -0.338 3.831 4.170 -0.002 0.000 0.245 104 I C 2.555 178.799 176.117 0.211 0.000 1.102 104 I CA 1.272 62.674 61.300 0.171 0.000 1.385 104 I CB -0.247 37.911 38.000 0.263 0.000 1.064 104 I HN 0.241 nan 8.210 nan 0.000 0.414 105 K N 0.434 120.929 120.400 0.160 0.000 2.147 105 K HA -0.195 4.124 4.320 -0.002 0.000 0.205 105 K C 2.325 179.085 176.600 0.267 0.000 1.049 105 K CA 1.633 58.031 56.287 0.185 0.000 0.936 105 K CB -0.041 32.381 32.500 -0.130 0.000 0.722 105 K HN 0.143 nan 8.250 nan 0.000 0.446 106 S N -0.478 115.290 115.700 0.114 0.000 2.355 106 S HA -0.134 4.335 4.470 -0.002 0.000 0.222 106 S C 1.851 176.623 174.600 0.288 0.000 1.031 106 S CA 0.801 59.078 58.200 0.128 0.000 0.993 106 S CB -0.379 62.804 63.200 -0.029 0.000 0.859 106 S HN 0.378 nan 8.310 nan 0.000 0.453 107 Y N 1.373 121.747 120.300 0.122 0.000 2.128 107 Y HA -0.060 4.489 4.550 -0.002 0.000 0.284 107 Y C 2.388 178.336 175.900 0.080 0.000 1.154 107 Y CA 0.740 58.893 58.100 0.089 0.000 1.149 107 Y CB -1.376 37.141 38.460 0.095 0.000 0.976 107 Y HN 0.300 nan 8.280 nan 0.000 0.505 108 L N -0.753 120.641 121.223 0.285 0.000 2.042 108 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 108 L C 2.252 179.186 176.870 0.106 0.000 1.076 108 L CA 1.569 56.508 54.840 0.166 0.000 0.749 108 L CB -1.221 40.891 42.059 0.088 0.000 0.893 108 L HN 0.147 nan 8.230 nan 0.000 0.432 109 F N -0.022 119.879 119.950 -0.082 0.000 2.134 109 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 109 F C 2.476 178.129 175.800 -0.244 0.000 1.097 109 F CA 1.846 59.546 58.000 -0.499 0.000 1.264 109 F CB -0.246 38.451 39.000 -0.504 0.000 1.001 109 F HN 0.225 nan 8.300 nan 0.000 0.479 110 Q N 0.017 119.798 119.800 -0.033 0.000 2.083 110 Q HA -0.143 4.195 4.340 -0.002 0.000 0.198 110 Q C 2.351 178.282 176.000 -0.116 0.000 0.969 110 Q CA 1.715 57.472 55.803 -0.077 0.000 0.838 110 Q CB -0.279 28.498 28.738 0.066 0.000 0.900 110 Q HN 0.452 nan 8.270 nan 0.000 0.436 111 L N 0.346 121.528 121.223 -0.068 0.000 2.046 111 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 111 L C 2.277 179.082 176.870 -0.108 0.000 1.077 111 L CA 0.904 55.702 54.840 -0.069 0.000 0.747 111 L CB -0.430 41.609 42.059 -0.034 0.000 0.896 111 L HN 0.239 nan 8.230 nan 0.000 0.432 112 L N -0.757 120.372 121.223 -0.155 0.000 2.131 112 L HA -0.241 4.097 4.340 -0.002 0.000 0.210 112 L C 2.717 179.440 176.870 -0.246 0.000 1.092 112 L CA 1.230 55.962 54.840 -0.180 0.000 0.759 112 L CB -0.466 41.471 42.059 -0.205 0.000 0.903 112 L HN 0.320 nan 8.230 nan 0.000 0.435 113 Q N -0.379 119.217 119.800 -0.341 0.000 2.020 113 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 113 Q C 2.349 178.136 176.000 -0.357 0.000 0.982 113 Q CA 1.569 57.192 55.803 -0.301 0.000 0.838 113 Q CB -0.545 28.040 28.738 -0.256 0.000 0.899 113 Q HN 0.617 nan 8.270 nan 0.000 0.423 114 G N 1.222 109.816 108.800 -0.343 0.000 2.553 114 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 114 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 114 G C 1.391 176.099 174.900 -0.319 0.000 1.195 114 G CA 1.053 45.913 45.100 -0.401 0.000 0.779 114 G HN 0.201 nan 8.290 nan 0.000 0.577 115 L N 0.602 121.694 121.223 -0.219 0.000 2.017 115 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 115 L C 3.497 180.124 176.870 -0.405 0.000 1.073 115 L CA 1.096 55.719 54.840 -0.360 0.000 0.745 115 L CB -0.704 41.175 42.059 -0.299 0.000 0.894 115 L HN 0.335 nan 8.230 nan 0.000 0.432 116 A N 0.231 122.932 122.820 -0.199 0.000 1.892 116 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 116 A C 2.190 179.748 177.584 -0.042 0.000 1.188 116 A CA 1.999 53.994 52.037 -0.070 0.000 0.631 116 A CB -0.975 17.992 19.000 -0.056 0.000 0.822 116 A HN 0.407 nan 8.150 nan 0.000 0.447 117 F N 0.489 120.284 119.950 -0.259 0.000 2.046 117 F HA -0.283 4.243 4.527 -0.002 0.000 0.297 117 F C 2.589 178.343 175.800 -0.076 0.000 1.123 117 F CA 1.926 59.813 58.000 -0.189 0.000 1.199 117 F CB -0.882 37.862 39.000 -0.427 0.000 0.972 117 F HN 0.315 nan 8.300 nan 0.000 0.474 118 C N 0.252 119.390 119.300 -0.269 0.000 2.413 118 C HA -0.239 4.220 4.460 -0.002 0.000 0.276 118 C C 2.700 177.666 174.990 -0.040 0.000 1.236 118 C CA 1.723 60.532 59.018 -0.348 0.000 1.735 118 C CB -1.842 25.502 27.740 -0.661 0.000 2.031 118 C HN 0.576 nan 8.230 nan 0.000 0.474 119 H N 0.630 119.692 119.070 -0.013 0.000 2.389 119 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 119 H C 2.467 177.768 175.328 -0.046 0.000 1.081 119 H CA 1.413 57.478 56.048 0.029 0.000 1.345 119 H CB -0.064 29.735 29.762 0.062 0.000 1.393 119 H HN 0.615 nan 8.280 nan 0.000 0.520 120 S N 0.446 116.147 115.700 0.001 0.000 2.419 120 S HA -0.185 4.284 4.470 -0.002 0.000 0.233 120 S C 1.222 175.640 174.600 -0.304 0.000 1.016 120 S CA 1.273 59.382 58.200 -0.151 0.000 0.974 120 S CB -0.358 62.716 63.200 -0.210 0.000 0.786 120 S HN 0.536 nan 8.310 nan 0.000 0.492 121 H N 0.886 119.829 119.070 -0.212 0.000 2.538 121 H HA 0.450 5.005 4.556 -0.002 0.000 0.286 121 H C 0.228 175.503 175.328 -0.088 0.000 1.035 121 H CA -0.125 55.807 56.048 -0.193 0.000 1.169 121 H CB 0.205 29.775 29.762 -0.321 0.000 1.417 121 H HN 0.101 nan 8.280 nan 0.000 0.567 122 R N -1.241 119.283 120.500 0.041 0.000 3.875 122 R HA -0.119 4.219 4.340 -0.002 0.000 0.321 122 R C -1.061 175.303 176.300 0.107 0.000 1.196 122 R CA 0.356 56.492 56.100 0.059 0.000 0.868 122 R CB -2.919 27.396 30.300 0.025 0.000 1.333 122 R HN 0.139 nan 8.270 nan 0.000 0.522 123 V N 1.406 121.418 119.914 0.164 0.000 2.394 123 V HA 0.470 4.589 4.120 -0.002 0.000 0.282 123 V C 0.489 176.855 176.094 0.453 0.000 1.031 123 V CA -0.815 61.623 62.300 0.229 0.000 0.881 123 V CB 1.593 33.509 31.823 0.155 0.000 0.982 123 V HN 0.011 nan 8.190 nan 0.000 0.451 124 L N 2.965 124.414 121.223 0.378 0.000 2.352 124 L HA 0.500 4.839 4.340 -0.002 0.000 0.269 124 L C 1.009 177.978 176.870 0.165 0.000 1.034 124 L CA -0.140 54.932 54.840 0.387 0.000 0.806 124 L CB 0.766 42.965 42.059 0.233 0.000 1.244 124 L HN 0.695 nan 8.230 nan 0.000 0.447 125 H N 1.196 120.077 119.070 -0.314 0.000 2.306 125 H HA 0.013 4.567 4.556 -0.002 0.000 0.307 125 H C 1.620 176.817 175.328 -0.218 0.000 1.061 125 H CA 1.746 57.369 56.048 -0.708 0.000 1.359 125 H CB 0.336 29.457 29.762 -1.069 0.000 1.407 125 H HN 0.619 nan 8.280 nan 0.000 0.517 126 R N -0.835 119.737 120.500 0.119 0.000 3.606 126 R HA -0.211 4.128 4.340 -0.002 0.000 0.439 126 R C -0.659 175.717 176.300 0.126 0.000 0.585 126 R CA 1.854 58.020 56.100 0.109 0.000 1.521 126 R CB -2.010 28.358 30.300 0.113 0.000 2.112 126 R HN 0.471 nan 8.270 nan 0.000 0.375 127 D N 0.446 121.027 120.400 0.302 0.000 2.895 127 D HA 0.303 4.942 4.640 -0.002 0.000 0.350 127 D C -0.324 175.926 176.300 -0.083 0.000 1.389 127 D CA -0.358 53.736 54.000 0.156 0.000 0.812 127 D CB 0.327 41.219 40.800 0.154 0.000 1.164 127 D HN 0.308 nan 8.370 nan 0.000 0.455 128 L N 1.736 122.775 121.223 -0.307 0.000 2.525 128 L HA 0.149 4.487 4.340 -0.002 0.000 0.278 128 L C 0.671 177.309 176.870 -0.386 0.000 1.218 128 L CA 0.695 55.228 54.840 -0.511 0.000 0.878 128 L CB 0.286 42.108 42.059 -0.394 0.000 1.127 128 L HN 0.194 nan 8.230 nan 0.000 0.492 129 K N 2.205 122.315 120.400 -0.484 0.000 2.607 129 K HA 0.376 4.694 4.320 -0.002 0.000 0.287 129 K C -2.815 173.501 176.600 -0.473 0.000 0.996 129 K CA -1.574 54.286 56.287 -0.712 0.000 0.876 129 K CB 1.343 33.575 32.500 -0.446 0.000 1.496 129 K HN -0.070 nan 8.250 nan 0.000 0.415 130 P HA -0.177 nan 4.420 nan 0.000 0.217 130 P C 0.676 177.892 177.300 -0.140 0.000 1.148 130 P CA 1.492 64.474 63.100 -0.196 0.000 0.828 130 P CB 0.160 31.818 31.700 -0.070 0.000 0.783 131 Q N -0.484 119.233 119.800 -0.138 0.000 2.297 131 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 131 Q C 1.096 177.025 176.000 -0.119 0.000 0.962 131 Q CA 1.207 56.948 55.803 -0.104 0.000 0.879 131 Q CB -0.955 27.728 28.738 -0.092 0.000 0.947 131 Q HN 0.460 nan 8.270 nan 0.000 0.462 132 N N -0.085 118.524 118.700 -0.151 0.000 2.276 132 N HA 0.089 4.827 4.740 -0.002 0.000 0.212 132 N C -0.770 174.649 175.510 -0.152 0.000 1.127 132 N CA 0.062 53.029 53.050 -0.138 0.000 0.834 132 N CB 0.168 38.599 38.487 -0.093 0.000 1.014 132 N HN 0.110 nan 8.380 nan 0.000 0.491 133 L N 0.817 121.942 121.223 -0.163 0.000 2.294 133 L HA 0.484 4.823 4.340 -0.002 0.000 0.283 133 L C -0.594 176.168 176.870 -0.179 0.000 1.015 133 L CA -0.701 54.037 54.840 -0.170 0.000 0.831 133 L CB 1.439 43.388 42.059 -0.184 0.000 1.217 133 L HN -0.034 nan 8.230 nan 0.000 0.420 134 L N 5.462 126.575 121.223 -0.183 0.000 2.307 134 L HA 0.620 4.959 4.340 -0.002 0.000 0.284 134 L C -0.155 176.586 176.870 -0.214 0.000 1.023 134 L CA -0.675 54.051 54.840 -0.190 0.000 0.810 134 L CB 1.891 43.837 42.059 -0.187 0.000 1.231 134 L HN 0.577 nan 8.230 nan 0.000 0.423 135 I N 0.420 120.859 120.570 -0.217 0.000 2.493 135 I HA 0.616 4.785 4.170 -0.002 0.000 0.298 135 I C -0.602 175.431 176.117 -0.139 0.000 0.998 135 I CA -0.583 60.572 61.300 -0.241 0.000 1.137 135 I CB 1.881 39.662 38.000 -0.365 0.000 1.310 135 I HN 0.598 nan 8.210 nan 0.000 0.445 136 N N 1.861 120.505 118.700 -0.093 0.000 2.592 136 N HA 0.369 5.108 4.740 -0.002 0.000 0.292 136 N C 0.609 176.103 175.510 -0.028 0.000 1.260 136 N CA -0.211 52.822 53.050 -0.029 0.000 0.910 136 N CB 0.614 39.105 38.487 0.005 0.000 1.257 136 N HN 0.724 nan 8.380 nan 0.000 0.569 137 T N -3.823 110.726 114.554 -0.009 0.000 3.072 137 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 137 T C 0.885 175.581 174.700 -0.007 0.000 1.127 137 T CA 0.953 63.046 62.100 -0.012 0.000 1.107 137 T CB -0.252 68.607 68.868 -0.015 0.000 0.910 137 T HN 0.561 nan 8.240 nan 0.000 0.513 138 E N 0.850 121.050 120.200 0.001 0.000 2.489 138 E HA 0.346 4.695 4.350 -0.002 0.000 0.193 138 E C 1.517 178.127 176.600 0.016 0.000 1.057 138 E CA 0.531 56.933 56.400 0.004 0.000 0.866 138 E CB -0.456 29.247 29.700 0.006 0.000 0.916 138 E HN 0.637 nan 8.360 nan 0.000 0.500 139 G N -0.468 108.353 108.800 0.035 0.000 2.141 139 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 139 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 139 G C 0.295 175.300 174.900 0.175 0.000 0.982 139 G CA 0.057 45.209 45.100 0.087 0.000 0.662 139 G HN 0.488 nan 8.290 nan 0.000 0.527 140 A N -0.312 122.565 122.820 0.095 0.000 2.316 140 A HA 0.830 5.149 4.320 -0.002 0.000 0.284 140 A C 0.043 177.602 177.584 -0.041 0.000 1.115 140 A CA -0.102 51.967 52.037 0.052 0.000 0.812 140 A CB 0.968 19.969 19.000 0.002 0.000 1.064 140 A HN 1.262 nan 8.150 nan 0.000 0.489 141 I N 1.042 121.552 120.570 -0.100 0.000 2.582 141 I HA 0.482 4.651 4.170 -0.002 0.000 0.292 141 I C -0.924 175.106 176.117 -0.144 0.000 1.066 141 I CA -0.594 60.543 61.300 -0.272 0.000 1.053 141 I CB 1.754 39.400 38.000 -0.590 0.000 1.241 141 I HN 0.719 nan 8.210 nan 0.000 0.421 142 K N 7.131 127.447 120.400 -0.140 0.000 2.375 142 K HA 0.537 4.856 4.320 -0.002 0.000 0.249 142 K C -1.484 175.079 176.600 -0.061 0.000 0.942 142 K CA -0.839 55.405 56.287 -0.073 0.000 0.806 142 K CB 2.680 35.146 32.500 -0.058 0.000 1.227 142 K HN 0.448 nan 8.250 nan 0.000 0.430 143 L N 2.296 123.530 121.223 0.018 0.000 2.319 143 L HA 0.346 4.685 4.340 -0.002 0.000 0.280 143 L C 0.161 177.097 176.870 0.109 0.000 1.099 143 L CA -0.173 54.723 54.840 0.095 0.000 0.828 143 L CB 1.136 43.389 42.059 0.324 0.000 1.150 143 L HN 0.722 nan 8.230 nan 0.000 0.442 144 A N 1.712 124.551 122.820 0.032 0.000 2.281 144 A HA 0.531 4.850 4.320 -0.002 0.000 0.329 144 A C 0.157 177.773 177.584 0.053 0.000 1.122 144 A CA -0.502 51.491 52.037 -0.073 0.000 0.850 144 A CB 0.520 19.404 19.000 -0.193 0.000 1.207 144 A HN 0.842 nan 8.150 nan 0.000 0.495 145 D N -1.377 118.933 120.400 -0.150 0.000 2.811 145 D HA -0.177 4.462 4.640 -0.002 0.000 0.231 145 D C -0.481 175.693 176.300 -0.210 0.000 1.157 145 D CA 1.189 55.144 54.000 -0.075 0.000 0.716 145 D CB -1.676 39.138 40.800 0.023 0.000 1.077 145 D HN 0.396 nan 8.370 nan 0.000 0.428 146 F N 0.606 120.449 119.950 -0.179 0.000 2.538 146 F HA 0.374 4.899 4.527 -0.002 0.000 0.371 146 F C 1.929 177.624 175.800 -0.174 0.000 1.087 146 F CA 1.740 59.597 58.000 -0.239 0.000 1.250 146 F CB 0.797 39.804 39.000 0.012 0.000 1.110 146 F HN 0.190 nan 8.300 nan 0.000 0.570 147 G N 3.738 112.528 108.800 -0.017 0.000 2.205 147 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.261 147 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.261 147 G C 0.922 175.754 174.900 -0.113 0.000 0.980 147 G CA 0.385 45.501 45.100 0.027 0.000 0.632 147 G HN 0.588 nan 8.290 nan 0.000 0.533 148 L N 1.058 122.202 121.223 -0.132 0.000 2.141 148 L HA 0.319 4.658 4.340 -0.002 0.000 0.209 148 L C 3.197 180.014 176.870 -0.089 0.000 1.094 148 L CA 2.766 57.510 54.840 -0.160 0.000 0.763 148 L CB -1.053 41.046 42.059 0.067 0.000 0.908 148 L HN 0.541 nan 8.230 nan 0.000 0.437 149 A N -0.569 122.277 122.820 0.045 0.000 1.877 149 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 149 A C 2.531 180.150 177.584 0.058 0.000 1.186 149 A CA 1.762 53.892 52.037 0.155 0.000 0.620 149 A CB -0.571 18.502 19.000 0.121 0.000 0.822 149 A HN 0.369 nan 8.150 nan 0.000 0.443 150 R N -0.169 120.318 120.500 -0.021 0.000 2.096 150 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 150 R C 2.144 178.357 176.300 -0.145 0.000 1.127 150 R CA 1.507 57.581 56.100 -0.043 0.000 0.968 150 R CB -0.411 29.870 30.300 -0.032 0.000 0.861 150 R HN 0.428 nan 8.270 nan 0.000 0.440 151 A N -0.112 122.500 122.820 -0.348 0.000 2.014 151 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 151 A C 0.701 177.920 177.584 -0.609 0.000 1.163 151 A CA 0.890 52.535 52.037 -0.652 0.000 0.652 151 A CB 0.027 18.343 19.000 -1.140 0.000 0.808 151 A HN 0.405 nan 8.150 nan 0.000 0.449 152 F N -1.156 118.746 119.950 -0.079 0.000 2.837 152 F HA 0.476 5.001 4.527 -0.002 0.000 0.328 152 F C 1.116 177.011 175.800 0.158 0.000 1.173 152 F CA -0.682 57.303 58.000 -0.024 0.000 1.160 152 F CB -0.414 38.442 39.000 -0.241 0.000 1.115 152 F HN 0.320 nan 8.300 nan 0.000 0.512 153 G N 1.036 109.986 108.800 0.250 0.000 3.032 153 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.348 153 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.348 153 G C -0.770 174.281 174.900 0.252 0.000 1.541 153 G CA -0.249 44.978 45.100 0.212 0.000 1.020 153 G HN 0.497 nan 8.290 nan 0.000 0.562 154 V N 4.170 124.173 119.914 0.148 0.000 2.294 154 V HA 0.580 4.699 4.120 -0.002 0.000 0.272 154 V C -1.074 175.033 176.094 0.022 0.000 1.027 154 V CA -1.207 61.138 62.300 0.074 0.000 0.823 154 V CB 0.893 32.752 31.823 0.061 0.000 1.030 154 V HN 0.906 nan 8.190 nan 0.000 0.457 155 P HA 0.139 nan 4.420 nan 0.000 0.274 155 P C 0.739 178.014 177.300 -0.041 0.000 1.231 155 P CA -0.025 63.057 63.100 -0.030 0.000 0.790 155 P CB 1.962 33.625 31.700 -0.062 0.000 0.951 156 V N 1.506 121.405 119.914 -0.024 0.000 2.323 156 V HA -0.053 4.066 4.120 -0.002 0.000 0.244 156 V C 0.979 177.050 176.094 -0.037 0.000 1.041 156 V CA 1.454 63.739 62.300 -0.025 0.000 1.025 156 V CB -0.262 31.555 31.823 -0.011 0.000 0.656 156 V HN 0.467 nan 8.190 nan 0.000 0.451 157 R N 1.097 121.576 120.500 -0.035 0.000 2.691 157 R HA 0.455 4.793 4.340 -0.002 0.000 0.259 157 R C 0.234 176.484 176.300 -0.083 0.000 1.048 157 R CA 0.208 56.279 56.100 -0.049 0.000 1.086 157 R CB 0.504 30.794 30.300 -0.018 0.000 1.166 157 R HN 0.527 nan 8.270 nan 0.000 0.526 158 T N -1.876 112.615 114.554 -0.105 0.000 2.881 158 T HA 0.124 4.473 4.350 -0.002 0.000 0.278 158 T C 1.398 176.002 174.700 -0.159 0.000 0.982 158 T CA -0.481 61.566 62.100 -0.088 0.000 0.989 158 T CB 0.310 69.152 68.868 -0.044 0.000 1.058 158 T HN 0.598 nan 8.240 nan 0.000 0.529 159 Y N 0.201 120.356 120.300 -0.242 0.000 2.446 159 Y HA -0.011 4.537 4.550 -0.002 0.000 0.287 159 Y C 1.896 177.526 175.900 -0.450 0.000 1.159 159 Y CA 1.261 59.188 58.100 -0.288 0.000 1.297 159 Y CB -1.925 36.426 38.460 -0.181 0.000 0.974 159 Y HN 0.714 nan 8.280 nan 0.000 0.557 160 T N -3.610 110.289 114.554 -1.091 0.000 3.122 160 T HA 0.145 4.494 4.350 -0.002 0.000 0.250 160 T C 0.352 174.815 174.700 -0.395 0.000 1.067 160 T CA 0.374 61.968 62.100 -0.844 0.000 0.966 160 T CB -0.698 67.704 68.868 -0.778 0.000 1.002 160 T HN 0.716 nan 8.240 nan 0.000 0.542 161 H N -0.201 118.753 119.070 -0.193 0.000 3.641 161 H HA -0.133 4.422 4.556 -0.002 0.000 0.193 161 H C -0.168 175.098 175.328 -0.104 0.000 1.013 161 H CA 1.028 57.007 56.048 -0.115 0.000 1.212 161 H CB -2.127 27.576 29.762 -0.099 0.000 1.089 161 H HN 0.628 nan 8.280 nan 0.000 0.339 162 E N 1.976 122.137 120.200 -0.064 0.000 2.568 162 E HA 0.200 4.548 4.350 -0.002 0.000 0.262 162 E C 0.380 176.941 176.600 -0.063 0.000 0.961 162 E CA 0.202 56.561 56.400 -0.068 0.000 0.945 162 E CB 1.001 30.643 29.700 -0.096 0.000 0.924 162 E HN 0.029 nan 8.360 nan 0.000 0.467 163 V N 4.529 124.408 119.914 -0.059 0.000 2.446 163 V HA -0.040 4.079 4.120 -0.002 0.000 0.276 163 V C 0.483 176.518 176.094 -0.098 0.000 1.030 163 V CA -0.123 62.138 62.300 -0.064 0.000 1.033 163 V CB 1.094 32.888 31.823 -0.049 0.000 0.993 163 V HN 0.470 nan 8.190 nan 0.000 0.477 164 V N 5.874 125.734 119.914 -0.090 0.000 2.617 164 V HA -0.012 4.107 4.120 -0.002 0.000 0.304 164 V C 1.057 177.077 176.094 -0.124 0.000 1.040 164 V CA 0.719 62.957 62.300 -0.103 0.000 1.149 164 V CB 1.443 33.218 31.823 -0.081 0.000 0.914 164 V HN 1.070 nan 8.190 nan 0.000 0.487 165 T N 6.915 121.361 114.554 -0.179 0.000 2.916 165 T HA 0.164 4.513 4.350 -0.002 0.000 0.303 165 T C 0.618 175.266 174.700 -0.087 0.000 1.025 165 T CA -0.419 61.511 62.100 -0.283 0.000 1.142 165 T CB 0.456 69.052 68.868 -0.453 0.000 0.947 165 T HN 0.546 nan 8.240 nan 0.000 0.544 166 L N 4.757 125.981 121.223 0.001 0.000 2.554 166 L HA 0.290 4.629 4.340 -0.002 0.000 0.225 166 L C 1.569 178.564 176.870 0.208 0.000 1.104 166 L CA 0.323 55.231 54.840 0.113 0.000 0.866 166 L CB -0.838 41.290 42.059 0.116 0.000 1.047 166 L HN 0.754 nan 8.230 nan 0.000 0.468 167 W N -0.407 120.795 121.300 -0.163 0.000 2.331 167 W HA -0.204 4.455 4.660 -0.002 0.000 0.291 167 W C 1.695 177.919 176.519 -0.491 0.000 1.214 167 W CA 0.768 57.869 57.345 -0.407 0.000 1.228 167 W CB -1.214 27.821 29.460 -0.707 0.000 1.135 167 W HN 0.238 nan 8.180 nan 0.000 0.537 168 Y N -0.931 119.591 120.300 0.370 0.000 2.507 168 Y HA 0.269 4.818 4.550 -0.002 0.000 0.254 168 Y C 1.238 177.358 175.900 0.367 0.000 1.171 168 Y CA -0.810 57.495 58.100 0.341 0.000 1.238 168 Y CB -0.546 38.032 38.460 0.197 0.000 1.148 168 Y HN -0.296 nan 8.280 nan 0.000 0.525 169 R N 1.794 122.477 120.500 0.306 0.000 2.389 169 R HA 0.533 4.872 4.340 -0.002 0.000 0.295 169 R C 0.232 176.469 176.300 -0.105 0.000 1.075 169 R CA -0.175 55.995 56.100 0.116 0.000 1.005 169 R CB 0.451 30.765 30.300 0.024 0.000 0.987 169 R HN 0.229 nan 8.270 nan 0.000 0.452 170 A N 6.195 128.820 122.820 -0.325 0.000 2.425 170 A HA 0.211 4.530 4.320 -0.002 0.000 0.242 170 A C -1.633 175.570 177.584 -0.634 0.000 1.077 170 A CA -1.294 50.218 52.037 -0.874 0.000 0.781 170 A CB 0.114 18.835 19.000 -0.465 0.000 1.020 170 A HN 0.740 nan 8.150 nan 0.000 0.494 171 P HA -0.188 nan 4.420 nan 0.000 0.217 171 P C 1.154 178.536 177.300 0.137 0.000 1.150 171 P CA 1.589 64.585 63.100 -0.174 0.000 0.832 171 P CB -0.018 31.733 31.700 0.085 0.000 0.787 172 E N 0.486 120.828 120.200 0.237 0.000 2.153 172 E HA -0.143 4.205 4.350 -0.002 0.000 0.194 172 E C 2.087 178.784 176.600 0.162 0.000 0.988 172 E CA 1.050 57.669 56.400 0.365 0.000 0.811 172 E CB -1.126 28.830 29.700 0.427 0.000 0.746 172 E HN 0.292 nan 8.360 nan 0.000 0.466 173 I N 1.033 121.600 120.570 -0.005 0.000 2.233 173 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 173 I C 2.725 178.836 176.117 -0.010 0.000 1.093 173 I CA 0.760 62.018 61.300 -0.069 0.000 1.380 173 I CB -0.288 37.538 38.000 -0.290 0.000 1.067 173 I HN 0.024 nan 8.210 nan 0.000 0.413 174 L N 0.408 121.608 121.223 -0.038 0.000 2.079 174 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 174 L C 2.191 179.086 176.870 0.042 0.000 1.081 174 L CA 1.295 56.121 54.840 -0.023 0.000 0.752 174 L CB -0.428 41.587 42.059 -0.073 0.000 0.896 174 L HN 0.300 nan 8.230 nan 0.000 0.433 175 L N -0.330 120.951 121.223 0.096 0.000 2.627 175 L HA 0.103 4.442 4.340 -0.002 0.000 0.233 175 L C 1.412 178.347 176.870 0.109 0.000 1.144 175 L CA 0.493 55.417 54.840 0.141 0.000 0.892 175 L CB -0.407 41.739 42.059 0.146 0.000 1.039 175 L HN 0.501 nan 8.230 nan 0.000 0.442 176 G N -0.777 108.077 108.800 0.090 0.000 2.159 176 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.256 176 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.256 176 G C 0.432 175.382 174.900 0.084 0.000 0.977 176 G CA 0.036 45.181 45.100 0.076 0.000 0.652 176 G HN 0.357 nan 8.290 nan 0.000 0.531 177 C N 0.859 120.238 119.300 0.132 0.000 2.590 177 C HA 0.427 4.886 4.460 -0.002 0.000 0.411 177 C C 2.032 177.104 174.990 0.138 0.000 1.420 177 C CA 0.992 60.104 59.018 0.158 0.000 1.643 177 C CB 0.002 27.894 27.740 0.253 0.000 2.528 177 C HN 0.546 nan 8.230 nan 0.000 0.606 178 K N 3.346 123.679 120.400 -0.111 0.000 2.186 178 K HA 0.080 4.398 4.320 -0.002 0.000 0.202 178 K C 0.115 176.264 176.600 -0.752 0.000 1.052 178 K CA 1.384 57.394 56.287 -0.461 0.000 0.965 178 K CB 0.014 32.011 32.500 -0.837 0.000 0.746 178 K HN 0.765 nan 8.250 nan 0.000 0.457 179 Y N 0.965 121.145 120.300 -0.200 0.000 2.724 179 Y HA 0.200 4.748 4.550 -0.002 0.000 0.370 179 Y C -0.768 175.002 175.900 -0.216 0.000 0.978 179 Y CA -1.942 56.004 58.100 -0.258 0.000 1.443 179 Y CB -0.783 37.617 38.460 -0.098 0.000 1.386 179 Y HN -0.030 nan 8.280 nan 0.000 0.557 180 Y N -1.475 118.908 120.300 0.138 0.000 2.326 180 Y HA 0.702 5.251 4.550 -0.002 0.000 0.324 180 Y C 0.670 176.623 175.900 0.089 0.000 1.291 180 Y CA -1.891 56.276 58.100 0.111 0.000 1.348 180 Y CB 0.264 38.773 38.460 0.081 0.000 1.294 180 Y HN 0.110 nan 8.280 nan 0.000 0.525 181 S N -1.134 114.742 115.700 0.293 0.000 2.776 181 S HA 0.280 4.748 4.470 -0.002 0.000 0.306 181 S C 1.077 175.738 174.600 0.103 0.000 1.114 181 S CA -0.156 58.132 58.200 0.147 0.000 0.973 181 S CB 0.615 63.866 63.200 0.084 0.000 1.250 181 S HN 0.934 nan 8.310 nan 0.000 0.549 182 T N -1.792 112.720 114.554 -0.070 0.000 2.897 182 T HA -0.077 4.272 4.350 -0.002 0.000 0.271 182 T C 1.889 176.500 174.700 -0.148 0.000 1.084 182 T CA 1.246 63.135 62.100 -0.352 0.000 1.123 182 T CB -1.122 67.247 68.868 -0.832 0.000 0.865 182 T HN 0.940 nan 8.240 nan 0.000 0.496 183 A N 1.788 124.605 122.820 -0.005 0.000 2.070 183 A HA 0.076 4.395 4.320 -0.002 0.000 0.220 183 A C 2.689 180.360 177.584 0.144 0.000 1.159 183 A CA 1.594 53.684 52.037 0.088 0.000 0.656 183 A CB -1.098 17.956 19.000 0.090 0.000 0.800 183 A HN 0.848 nan 8.150 nan 0.000 0.453 184 V N -1.729 118.255 119.914 0.117 0.000 2.407 184 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 184 V C 1.747 177.953 176.094 0.187 0.000 1.055 184 V CA 2.434 64.796 62.300 0.104 0.000 1.049 184 V CB -0.873 30.938 31.823 -0.020 0.000 0.662 184 V HN 0.422 nan 8.190 nan 0.000 0.455 185 D N 0.752 121.273 120.400 0.203 0.000 2.117 185 D HA -0.096 4.542 4.640 -0.002 0.000 0.197 185 D C 2.068 178.510 176.300 0.236 0.000 0.987 185 D CA 1.861 56.001 54.000 0.234 0.000 0.829 185 D CB -0.273 40.743 40.800 0.360 0.000 0.961 185 D HN 0.536 nan 8.370 nan 0.000 0.460 186 I N 0.738 121.465 120.570 0.262 0.000 2.151 186 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 186 I C 2.405 178.660 176.117 0.231 0.000 1.080 186 I CA 1.014 62.445 61.300 0.220 0.000 1.339 186 I CB -0.410 37.709 38.000 0.198 0.000 1.039 186 I HN 0.211 nan 8.210 nan 0.000 0.409 187 W N 1.626 122.980 121.300 0.090 0.000 2.315 187 W HA -0.300 4.359 4.660 -0.002 0.000 0.323 187 W C 2.657 179.260 176.519 0.139 0.000 1.233 187 W CA 2.316 59.719 57.345 0.097 0.000 1.267 187 W CB -0.617 28.891 29.460 0.079 0.000 1.160 187 W HN 0.152 nan 8.180 nan 0.000 0.474 188 S N 1.254 117.214 115.700 0.434 0.000 2.365 188 S HA -0.271 4.198 4.470 -0.002 0.000 0.225 188 S C 1.683 176.388 174.600 0.175 0.000 1.039 188 S CA 1.773 60.178 58.200 0.341 0.000 1.033 188 S CB -1.074 62.270 63.200 0.240 0.000 0.887 188 S HN 0.273 nan 8.310 nan 0.000 0.447 189 L N 2.162 123.453 121.223 0.114 0.000 2.141 189 L HA 0.094 4.432 4.340 -0.002 0.000 0.209 189 L C 2.245 179.181 176.870 0.110 0.000 1.094 189 L CA 1.742 56.628 54.840 0.077 0.000 0.763 189 L CB -1.367 40.729 42.059 0.062 0.000 0.908 189 L HN 0.313 nan 8.230 nan 0.000 0.437 190 G N -1.484 107.356 108.800 0.067 0.000 2.422 190 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 190 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 190 G C 1.583 176.451 174.900 -0.053 0.000 1.146 190 G CA 0.951 46.074 45.100 0.038 0.000 0.769 190 G HN 0.516 nan 8.290 nan 0.000 0.547 191 C N 0.455 119.700 119.300 -0.091 0.000 2.446 191 C HA 0.080 4.539 4.460 -0.002 0.000 0.277 191 C C 2.825 177.877 174.990 0.104 0.000 1.275 191 C CA 0.385 59.365 59.018 -0.063 0.000 1.727 191 C CB -0.893 26.922 27.740 0.124 0.000 2.010 191 C HN 0.479 nan 8.230 nan 0.000 0.486 192 I N 0.122 120.810 120.570 0.196 0.000 2.315 192 I HA -0.164 4.005 4.170 -0.002 0.000 0.248 192 I C 2.459 178.691 176.117 0.193 0.000 1.117 192 I CA 1.331 62.735 61.300 0.174 0.000 1.404 192 I CB -0.627 37.395 38.000 0.037 0.000 1.071 192 I HN 0.241 nan 8.210 nan 0.000 0.419 193 F N 2.569 122.520 119.950 0.002 0.000 2.075 193 F HA -0.194 4.331 4.527 -0.002 0.000 0.297 193 F C 2.527 178.298 175.800 -0.048 0.000 1.113 193 F CA 1.230 59.229 58.000 -0.000 0.000 1.218 193 F CB -0.951 38.032 39.000 -0.028 0.000 0.984 193 F HN 0.022 nan 8.300 nan 0.000 0.472 194 A N 0.224 122.880 122.820 -0.273 0.000 1.873 194 A HA -0.314 4.005 4.320 -0.002 0.000 0.218 194 A C 2.303 179.749 177.584 -0.229 0.000 1.193 194 A CA 2.094 53.890 52.037 -0.402 0.000 0.629 194 A CB -1.338 17.388 19.000 -0.456 0.000 0.826 194 A HN 0.586 nan 8.150 nan 0.000 0.447 195 E N -0.888 119.244 120.200 -0.113 0.000 2.097 195 E HA -0.229 4.119 4.350 -0.002 0.000 0.196 195 E C 2.105 178.710 176.600 0.010 0.000 1.000 195 E CA 1.628 58.007 56.400 -0.034 0.000 0.804 195 E CB -0.197 29.549 29.700 0.077 0.000 0.740 195 E HN 0.685 nan 8.360 nan 0.000 0.454 196 M N -0.251 119.393 119.600 0.074 0.000 2.175 196 M HA -0.154 4.325 4.480 -0.002 0.000 0.264 196 M C 2.290 178.626 176.300 0.060 0.000 1.063 196 M CA 0.938 56.308 55.300 0.116 0.000 1.119 196 M CB 0.034 32.775 32.600 0.234 0.000 1.377 196 M HN 0.094 nan 8.290 nan 0.000 0.415 197 V N 0.078 119.993 119.914 0.002 0.000 2.323 197 V HA -0.210 3.909 4.120 -0.002 0.000 0.244 197 V C 2.581 178.630 176.094 -0.075 0.000 1.041 197 V CA 2.337 64.608 62.300 -0.049 0.000 1.025 197 V CB -0.963 30.752 31.823 -0.180 0.000 0.656 197 V HN 0.622 nan 8.190 nan 0.000 0.451 198 T N -3.089 111.396 114.554 -0.115 0.000 3.051 198 T HA 0.023 4.372 4.350 -0.002 0.000 0.255 198 T C 1.172 175.818 174.700 -0.090 0.000 1.085 198 T CA 0.471 62.499 62.100 -0.121 0.000 1.109 198 T CB -0.031 68.733 68.868 -0.175 0.000 0.921 198 T HN 0.413 nan 8.240 nan 0.000 0.488 199 R N -0.072 120.388 120.500 -0.067 0.000 3.872 199 R HA -0.076 4.262 4.340 -0.002 0.000 0.341 199 R C -0.233 176.033 176.300 -0.056 0.000 1.172 199 R CA 0.610 56.682 56.100 -0.047 0.000 0.901 199 R CB -1.770 28.503 30.300 -0.046 0.000 1.422 199 R HN 0.421 nan 8.270 nan 0.000 0.523 200 R N -0.226 120.223 120.500 -0.086 0.000 2.725 200 R HA 0.652 4.991 4.340 -0.002 0.000 0.277 200 R C -0.485 175.730 176.300 -0.143 0.000 0.987 200 R CA -0.310 55.721 56.100 -0.115 0.000 0.901 200 R CB 1.840 32.049 30.300 -0.153 0.000 1.207 200 R HN 0.150 nan 8.270 nan 0.000 0.463 201 A N 2.951 125.671 122.820 -0.166 0.000 2.531 201 A HA 0.024 4.343 4.320 -0.002 0.000 0.236 201 A C 1.356 178.715 177.584 -0.374 0.000 1.062 201 A CA -0.010 51.889 52.037 -0.231 0.000 0.760 201 A CB 0.242 18.980 19.000 -0.437 0.000 0.995 201 A HN 0.873 nan 8.150 nan 0.000 0.501 202 L N 0.643 121.597 121.223 -0.448 0.000 1.961 202 L HA -0.025 4.314 4.340 -0.002 0.000 0.210 202 L C 0.059 176.481 176.870 -0.747 0.000 1.072 202 L CA 1.404 55.786 54.840 -0.763 0.000 0.749 202 L CB -0.138 41.234 42.059 -1.144 0.000 0.889 202 L HN 0.738 nan 8.230 nan 0.000 0.432 203 F N 0.086 119.829 119.950 -0.345 0.000 2.550 203 F HA 0.312 4.838 4.527 -0.002 0.000 0.348 203 F C -2.071 173.385 175.800 -0.574 0.000 1.219 203 F CA -2.966 54.827 58.000 -0.344 0.000 1.203 203 F CB 0.214 39.111 39.000 -0.171 0.000 1.436 203 F HN -0.042 nan 8.300 nan 0.000 0.541 204 P HA 0.139 nan 4.420 nan 0.000 0.225 204 P C 0.617 177.500 177.300 -0.695 0.000 1.813 204 P CA 0.200 62.366 63.100 -1.557 0.000 1.013 204 P CB 0.297 31.168 31.700 -1.381 0.000 1.961 205 G N 2.036 110.655 108.800 -0.301 0.000 2.442 205 G HA2 0.168 4.127 3.960 -0.002 0.000 0.249 205 G HA3 0.168 4.127 3.960 -0.002 0.000 0.249 205 G C 0.420 175.435 174.900 0.191 0.000 1.263 205 G CA -0.352 44.740 45.100 -0.013 0.000 0.846 205 G HN 0.315 nan 8.290 nan 0.000 0.555 206 D N -1.209 119.249 120.400 0.096 0.000 2.501 206 D HA 0.174 4.813 4.640 -0.002 0.000 0.224 206 D C 0.592 176.917 176.300 0.041 0.000 1.202 206 D CA 0.166 54.234 54.000 0.112 0.000 0.829 206 D CB 0.111 40.971 40.800 0.099 0.000 1.023 206 D HN 0.484 nan 8.370 nan 0.000 0.499 207 S N -1.691 114.012 115.700 0.006 0.000 2.655 207 S HA 0.287 4.756 4.470 -0.002 0.000 0.266 207 S C 0.396 174.957 174.600 -0.066 0.000 1.149 207 S CA -0.818 57.364 58.200 -0.030 0.000 0.818 207 S CB 1.266 64.434 63.200 -0.052 0.000 1.130 207 S HN -0.127 nan 8.310 nan 0.000 0.476 208 E N -0.346 119.801 120.200 -0.087 0.000 2.107 208 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 208 E C 1.487 177.955 176.600 -0.221 0.000 0.982 208 E CA 0.967 57.297 56.400 -0.117 0.000 0.809 208 E CB -0.196 29.452 29.700 -0.087 0.000 0.756 208 E HN 0.499 nan 8.360 nan 0.000 0.459 209 I N 1.678 122.077 120.570 -0.285 0.000 2.286 209 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 209 I C 1.859 177.633 176.117 -0.572 0.000 1.104 209 I CA 1.366 62.331 61.300 -0.559 0.000 1.397 209 I CB -0.104 37.557 38.000 -0.564 0.000 1.072 209 I HN -0.050 nan 8.210 nan 0.000 0.417 210 D N -0.683 119.536 120.400 -0.302 0.000 2.178 210 D HA -0.273 4.366 4.640 -0.002 0.000 0.201 210 D C 2.132 178.329 176.300 -0.171 0.000 0.980 210 D CA 1.141 55.034 54.000 -0.177 0.000 0.842 210 D CB 0.042 40.786 40.800 -0.094 0.000 0.948 210 D HN 0.353 nan 8.370 nan 0.000 0.472 211 Q N -0.558 119.136 119.800 -0.177 0.000 2.096 211 Q HA -0.015 4.324 4.340 -0.002 0.000 0.197 211 Q C 1.862 177.696 176.000 -0.277 0.000 0.964 211 Q CA 0.799 56.508 55.803 -0.158 0.000 0.838 211 Q CB -0.435 28.257 28.738 -0.076 0.000 0.906 211 Q HN 0.305 nan 8.270 nan 0.000 0.444 212 L N -0.453 120.549 121.223 -0.368 0.000 2.083 212 L HA -0.061 4.278 4.340 -0.002 0.000 0.209 212 L C 1.666 178.079 176.870 -0.762 0.000 1.083 212 L CA 1.660 56.142 54.840 -0.596 0.000 0.752 212 L CB -0.640 41.044 42.059 -0.624 0.000 0.899 212 L HN 0.276 nan 8.230 nan 0.000 0.433 213 F N -0.413 119.122 119.950 -0.691 0.000 2.416 213 F HA 0.047 4.573 4.527 -0.002 0.000 0.296 213 F C 2.494 177.943 175.800 -0.585 0.000 1.099 213 F CA 0.487 58.143 58.000 -0.573 0.000 1.427 213 F CB -0.762 38.092 39.000 -0.243 0.000 1.079 213 F HN 0.108 nan 8.300 nan 0.000 0.536 214 R N 0.245 120.592 120.500 -0.255 0.000 2.092 214 R HA -0.105 4.234 4.340 -0.002 0.000 0.231 214 R C 2.196 178.298 176.300 -0.331 0.000 1.119 214 R CA 1.420 57.372 56.100 -0.246 0.000 0.970 214 R CB -0.538 29.683 30.300 -0.132 0.000 0.864 214 R HN 0.248 nan 8.270 nan 0.000 0.440 215 I N 0.296 120.529 120.570 -0.562 0.000 2.163 215 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 215 I C 1.893 177.994 176.117 -0.025 0.000 1.085 215 I CA 1.334 62.224 61.300 -0.684 0.000 1.347 215 I CB -0.364 37.363 38.000 -0.455 0.000 1.044 215 I HN 0.031 nan 8.210 nan 0.000 0.408 216 F N 1.155 121.068 119.950 -0.061 0.000 2.216 216 F HA -0.111 4.415 4.527 -0.002 0.000 0.300 216 F C 2.666 178.452 175.800 -0.024 0.000 1.085 216 F CA 1.109 59.170 58.000 0.101 0.000 1.326 216 F CB -1.121 38.003 39.000 0.207 0.000 1.027 216 F HN -0.002 nan 8.300 nan 0.000 0.497 217 R N -0.623 119.754 120.500 -0.205 0.000 2.092 217 R HA -0.092 4.247 4.340 -0.002 0.000 0.231 217 R C 2.037 178.286 176.300 -0.086 0.000 1.119 217 R CA 1.829 57.682 56.100 -0.412 0.000 0.970 217 R CB -0.453 29.441 30.300 -0.678 0.000 0.864 217 R HN 0.215 nan 8.270 nan 0.000 0.440 218 T N 0.439 115.008 114.554 0.026 0.000 2.852 218 T HA 0.009 4.358 4.350 -0.002 0.000 0.256 218 T C 1.272 176.065 174.700 0.154 0.000 1.038 218 T CA 0.604 62.760 62.100 0.093 0.000 1.141 218 T CB 0.089 69.096 68.868 0.231 0.000 0.869 218 T HN -0.006 nan 8.240 nan 0.000 0.439 219 L N 0.550 121.918 121.223 0.242 0.000 2.585 219 L HA 0.430 4.769 4.340 -0.002 0.000 0.226 219 L C 1.242 178.371 176.870 0.432 0.000 1.113 219 L CA 0.396 55.432 54.840 0.327 0.000 0.876 219 L CB -1.137 41.082 42.059 0.266 0.000 1.072 219 L HN 0.493 nan 8.230 nan 0.000 0.468 220 G N -0.227 108.795 108.800 0.369 0.000 2.879 220 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.686 220 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.686 220 G C 0.012 175.044 174.900 0.220 0.000 1.115 220 G CA -0.413 44.870 45.100 0.305 0.000 0.770 220 G HN 0.010 nan 8.290 nan 0.000 0.601 221 T N 5.480 120.057 114.554 0.039 0.000 2.778 221 T HA 0.353 4.702 4.350 -0.002 0.000 0.282 221 T C -0.952 173.464 174.700 -0.473 0.000 0.983 221 T CA 0.692 62.501 62.100 -0.485 0.000 1.193 221 T CB 0.671 69.315 68.868 -0.373 0.000 0.938 221 T HN 0.676 nan 8.240 nan 0.000 0.523 222 P HA 0.233 nan 4.420 nan 0.000 0.272 222 P C -0.724 176.416 177.300 -0.265 0.000 1.230 222 P CA -0.301 62.455 63.100 -0.573 0.000 0.788 222 P CB 0.808 32.081 31.700 -0.712 0.000 0.949 223 D N -0.433 119.886 120.400 -0.135 0.000 2.837 223 D HA 0.174 4.813 4.640 -0.002 0.000 0.294 223 D C 0.744 177.001 176.300 -0.073 0.000 1.158 223 D CA -0.483 53.451 54.000 -0.110 0.000 1.073 223 D CB 0.046 40.806 40.800 -0.066 0.000 1.419 223 D HN 0.142 nan 8.370 nan 0.000 0.584 224 E N -0.511 119.639 120.200 -0.083 0.000 2.274 224 E HA 0.005 4.354 4.350 -0.002 0.000 0.194 224 E C 2.028 178.632 176.600 0.008 0.000 0.996 224 E CA 0.395 56.762 56.400 -0.054 0.000 0.840 224 E CB -0.023 29.629 29.700 -0.080 0.000 0.772 224 E HN 0.335 nan 8.360 nan 0.000 0.491 225 V N 1.460 121.381 119.914 0.012 0.000 2.223 225 V HA -0.233 3.886 4.120 -0.002 0.000 0.244 225 V C 2.655 178.788 176.094 0.066 0.000 1.045 225 V CA 2.106 64.426 62.300 0.032 0.000 1.000 225 V CB -0.958 30.881 31.823 0.026 0.000 0.635 225 V HN 0.256 nan 8.190 nan 0.000 0.445 226 V N -4.534 115.437 119.914 0.095 0.000 2.951 226 V HA 0.029 4.148 4.120 -0.002 0.000 0.255 226 V C 0.764 176.990 176.094 0.220 0.000 1.088 226 V CA 0.683 63.066 62.300 0.139 0.000 1.109 226 V CB -0.024 31.907 31.823 0.180 0.000 0.724 226 V HN 0.627 nan 8.190 nan 0.000 0.471 227 W N 2.150 123.447 121.300 -0.005 0.000 2.330 227 W HA 0.586 5.245 4.660 -0.002 0.000 0.286 227 W C -3.382 173.116 176.519 -0.035 0.000 1.019 227 W CA -3.292 54.055 57.345 0.004 0.000 1.485 227 W CB 0.891 30.346 29.460 -0.009 0.000 1.457 227 W HN 0.117 nan 8.180 nan 0.000 0.359 228 P HA 0.237 nan 4.420 nan 0.000 0.263 228 P C 0.842 178.187 177.300 0.076 0.000 1.195 228 P CA 2.193 65.371 63.100 0.129 0.000 0.762 228 P CB 0.726 32.498 31.700 0.119 0.000 0.799 229 G N 2.044 110.789 108.800 -0.092 0.000 2.176 229 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.232 229 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.232 229 G C 0.944 175.618 174.900 -0.377 0.000 0.986 229 G CA 0.104 45.112 45.100 -0.154 0.000 0.643 229 G HN 0.497 nan 8.290 nan 0.000 0.522 230 V N 1.737 121.266 119.914 -0.642 0.000 2.295 230 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 230 V C 3.039 178.624 176.094 -0.849 0.000 1.049 230 V CA 3.929 65.627 62.300 -1.004 0.000 1.024 230 V CB -0.585 30.550 31.823 -1.146 0.000 0.648 230 V HN 1.114 nan 8.190 nan 0.000 0.447 231 T N -2.962 111.056 114.554 -0.893 0.000 3.051 231 T HA -0.061 4.288 4.350 -0.002 0.000 0.269 231 T C 1.482 175.883 174.700 -0.498 0.000 1.127 231 T CA 1.443 62.837 62.100 -1.176 0.000 1.107 231 T CB -0.289 68.150 68.868 -0.715 0.000 0.898 231 T HN 0.470 nan 8.240 nan 0.000 0.517 232 S N 0.653 116.157 115.700 -0.327 0.000 2.568 232 S HA 0.425 4.894 4.470 -0.002 0.000 0.232 232 S C 0.523 175.065 174.600 -0.097 0.000 0.975 232 S CA -0.476 57.634 58.200 -0.149 0.000 0.949 232 S CB -0.203 62.929 63.200 -0.114 0.000 0.829 232 S HN 0.505 nan 8.310 nan 0.000 0.479 233 M N 2.084 121.607 119.600 -0.128 0.000 2.240 233 M HA 0.181 4.660 4.480 -0.002 0.000 0.333 233 M C -1.581 174.741 176.300 0.037 0.000 1.110 233 M CA -1.848 53.425 55.300 -0.045 0.000 1.173 233 M CB -0.043 32.500 32.600 -0.095 0.000 1.458 233 M HN -0.151 nan 8.290 nan 0.000 0.458 234 P HA -0.155 nan 4.420 nan 0.000 0.216 234 P C 0.153 177.484 177.300 0.051 0.000 1.150 234 P CA 1.524 64.648 63.100 0.040 0.000 0.843 234 P CB 0.149 31.870 31.700 0.035 0.000 0.787 235 D N -3.675 116.777 120.400 0.087 0.000 2.479 235 D HA 0.044 4.683 4.640 -0.002 0.000 0.218 235 D C 0.241 176.625 176.300 0.140 0.000 1.177 235 D CA -0.430 53.624 54.000 0.091 0.000 0.830 235 D CB -0.377 40.484 40.800 0.102 0.000 1.014 235 D HN 0.177 nan 8.370 nan 0.000 0.503 236 Y N 2.578 122.897 120.300 0.032 0.000 2.497 236 Y HA 0.111 4.660 4.550 -0.002 0.000 0.334 236 Y C 0.007 175.668 175.900 -0.398 0.000 1.199 236 Y CA 0.142 58.213 58.100 -0.048 0.000 1.425 236 Y CB 0.493 38.915 38.460 -0.062 0.000 1.291 236 Y HN -0.359 nan 8.280 nan 0.000 0.562 237 K N 7.151 126.366 120.400 -1.975 0.000 2.443 237 K HA 0.258 4.576 4.320 -0.002 0.000 0.252 237 K C -2.401 173.399 176.600 -1.333 0.000 0.933 237 K CA -1.897 53.620 56.287 -1.283 0.000 0.792 237 K CB 1.672 33.592 32.500 -0.966 0.000 1.185 237 K HN 0.341 nan 8.250 nan 0.000 0.425 238 P HA -0.176 nan 4.420 nan 0.000 0.218 238 P C 0.955 178.099 177.300 -0.261 0.000 1.146 238 P CA 1.272 64.227 63.100 -0.241 0.000 0.813 238 P CB 0.212 31.864 31.700 -0.079 0.000 0.778 239 S N -2.432 113.090 115.700 -0.298 0.000 2.660 239 S HA -0.013 4.456 4.470 -0.002 0.000 0.223 239 S C 0.528 175.085 174.600 -0.072 0.000 0.963 239 S CA -0.239 57.862 58.200 -0.164 0.000 0.932 239 S CB -1.271 61.861 63.200 -0.112 0.000 0.775 239 S HN -0.142 nan 8.310 nan 0.000 0.531 240 F N 3.528 123.380 119.950 -0.162 0.000 2.623 240 F HA 0.301 4.827 4.527 -0.001 0.000 0.383 240 F C -1.963 173.621 175.800 -0.360 0.000 1.077 240 F CA -2.553 55.363 58.000 -0.140 0.000 1.268 240 F CB -0.773 38.171 39.000 -0.093 0.000 1.053 240 F HN 0.068 nan 8.300 nan 0.000 0.571 241 P HA 0.036 nan 4.420 nan 0.000 0.266 241 P C -0.904 175.880 177.300 -0.861 0.000 1.195 241 P CA -0.029 62.536 63.100 -0.891 0.000 0.768 241 P CB 0.383 31.074 31.700 -1.682 0.000 0.838 242 K N 2.963 122.994 120.400 -0.614 0.000 2.266 242 K HA 0.227 4.546 4.320 -0.002 0.000 0.274 242 K C -0.542 175.872 176.600 -0.311 0.000 1.090 242 K CA -0.307 55.767 56.287 -0.354 0.000 0.925 242 K CB 0.665 33.051 32.500 -0.189 0.000 1.225 242 K HN 0.473 nan 8.250 nan 0.000 0.458 243 W N 1.381 122.640 121.300 -0.068 0.000 2.449 243 W HA 0.404 5.063 4.660 -0.002 0.000 0.331 243 W C 0.388 176.910 176.519 0.005 0.000 1.119 243 W CA -1.110 56.221 57.345 -0.024 0.000 1.240 243 W CB 1.306 30.766 29.460 -0.001 0.000 1.251 243 W HN 0.475 nan 8.180 nan 0.000 0.576 244 A N 3.094 126.068 122.820 0.258 0.000 2.322 244 A HA 0.459 4.778 4.320 -0.002 0.000 0.269 244 A C 0.141 177.835 177.584 0.184 0.000 1.094 244 A CA -0.564 51.577 52.037 0.172 0.000 0.807 244 A CB 0.401 19.475 19.000 0.123 0.000 1.047 244 A HN 0.678 nan 8.150 nan 0.000 0.487 245 R N 1.076 121.676 120.500 0.166 0.000 2.438 245 R HA 0.220 4.559 4.340 -0.002 0.000 0.287 245 R C -0.484 175.901 176.300 0.142 0.000 1.077 245 R CA -0.302 55.906 56.100 0.180 0.000 1.034 245 R CB 0.409 30.830 30.300 0.202 0.000 0.993 245 R HN 0.739 nan 8.270 nan 0.000 0.459 246 Q N 2.046 121.924 119.800 0.130 0.000 2.260 246 Q HA 0.090 4.429 4.340 -0.002 0.000 0.242 246 Q C -0.622 175.459 176.000 0.135 0.000 0.932 246 Q CA -0.132 55.726 55.803 0.092 0.000 0.891 246 Q CB 1.102 29.860 28.738 0.032 0.000 1.222 246 Q HN 0.660 nan 8.270 nan 0.000 0.453 247 D N 0.454 120.921 120.400 0.112 0.000 2.341 247 D HA 0.032 4.671 4.640 -0.002 0.000 0.245 247 D C 0.265 176.663 176.300 0.165 0.000 1.106 247 D CA -0.179 53.916 54.000 0.158 0.000 0.905 247 D CB 0.630 41.488 40.800 0.097 0.000 1.202 247 D HN 0.289 nan 8.370 nan 0.000 0.426 248 F N 1.082 121.006 119.950 -0.043 0.000 2.325 248 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 248 F C 2.746 178.488 175.800 -0.097 0.000 1.090 248 F CA 0.800 58.749 58.000 -0.085 0.000 1.392 248 F CB -0.407 38.532 39.000 -0.102 0.000 1.053 248 F HN 0.381 nan 8.300 nan 0.000 0.521 249 S N -0.540 115.221 115.700 0.102 0.000 2.419 249 S HA -0.243 4.226 4.470 -0.002 0.000 0.233 249 S C 2.050 176.633 174.600 -0.028 0.000 1.016 249 S CA 1.229 59.443 58.200 0.022 0.000 0.974 249 S CB -0.539 62.675 63.200 0.024 0.000 0.786 249 S HN 0.461 nan 8.310 nan 0.000 0.492 250 K N 0.798 121.177 120.400 -0.034 0.000 2.186 250 K HA 0.085 4.404 4.320 -0.002 0.000 0.202 250 K C 1.831 178.351 176.600 -0.133 0.000 1.052 250 K CA 0.893 57.139 56.287 -0.068 0.000 0.965 250 K CB -0.095 32.376 32.500 -0.048 0.000 0.746 250 K HN 0.343 nan 8.250 nan 0.000 0.457 251 V N 1.021 120.814 119.914 -0.201 0.000 2.283 251 V HA -0.137 3.982 4.120 -0.002 0.000 0.243 251 V C 1.500 177.398 176.094 -0.327 0.000 1.039 251 V CA 1.536 63.634 62.300 -0.337 0.000 1.016 251 V CB 0.214 31.673 31.823 -0.606 0.000 0.650 251 V HN 0.322 nan 8.190 nan 0.000 0.449 252 V N -1.831 117.913 119.914 -0.285 0.000 2.666 252 V HA 0.469 4.588 4.120 -0.002 0.000 0.306 252 V C -2.586 173.404 176.094 -0.173 0.000 1.156 252 V CA -1.861 60.278 62.300 -0.267 0.000 1.274 252 V CB 0.165 31.770 31.823 -0.362 0.000 1.536 252 V HN 0.324 nan 8.190 nan 0.000 0.640 253 P HA 0.449 nan 4.420 nan 0.000 0.278 253 P C -2.572 174.676 177.300 -0.086 0.000 1.238 253 P CA -1.384 61.663 63.100 -0.088 0.000 0.794 253 P CB 1.243 32.902 31.700 -0.068 0.000 0.955 254 P HA 0.272 nan 4.420 nan 0.000 0.239 254 P C -0.309 176.975 177.300 -0.027 0.000 1.880 254 P CA -0.705 62.372 63.100 -0.039 0.000 1.088 254 P CB 0.031 31.718 31.700 -0.022 0.000 1.721 255 L N 2.207 123.395 121.223 -0.058 0.000 2.485 255 L HA 0.113 4.451 4.340 -0.002 0.000 0.275 255 L C 0.504 177.368 176.870 -0.011 0.000 1.207 255 L CA 0.325 55.138 54.840 -0.046 0.000 0.855 255 L CB -0.035 41.924 42.059 -0.166 0.000 1.114 255 L HN 0.151 nan 8.230 nan 0.000 0.485 256 D N 1.587 122.017 120.400 0.050 0.000 2.398 256 D HA 0.066 4.705 4.640 -0.002 0.000 0.247 256 D C 0.816 177.141 176.300 0.042 0.000 1.227 256 D CA -0.330 53.708 54.000 0.063 0.000 0.980 256 D CB 0.430 41.298 40.800 0.112 0.000 1.106 256 D HN 0.586 nan 8.370 nan 0.000 0.493 257 E N -0.299 119.931 120.200 0.049 0.000 2.097 257 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 257 E C 1.195 177.828 176.600 0.055 0.000 1.000 257 E CA 1.670 58.092 56.400 0.037 0.000 0.804 257 E CB -0.333 29.391 29.700 0.040 0.000 0.740 257 E HN 0.498 nan 8.360 nan 0.000 0.454 258 D N -1.000 119.479 120.400 0.131 0.000 2.097 258 D HA -0.102 4.536 4.640 -0.002 0.000 0.195 258 D C 1.863 178.155 176.300 -0.013 0.000 0.989 258 D CA 1.462 55.610 54.000 0.246 0.000 0.827 258 D CB -0.637 40.404 40.800 0.401 0.000 0.966 258 D HN 0.378 nan 8.370 nan 0.000 0.456 259 G N 0.963 109.618 108.800 -0.241 0.000 2.421 259 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 259 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 259 G C 1.733 176.390 174.900 -0.406 0.000 1.171 259 G CA 0.384 44.989 45.100 -0.825 0.000 0.775 259 G HN 0.225 nan 8.290 nan 0.000 0.543 260 R N 0.248 120.619 120.500 -0.215 0.000 2.092 260 R HA -0.008 4.330 4.340 -0.002 0.000 0.231 260 R C 2.893 179.074 176.300 -0.199 0.000 1.119 260 R CA 1.222 57.247 56.100 -0.125 0.000 0.970 260 R CB -0.437 29.844 30.300 -0.032 0.000 0.864 260 R HN 0.411 nan 8.270 nan 0.000 0.440 261 S N 1.179 116.791 115.700 -0.146 0.000 2.348 261 S HA -0.145 4.324 4.470 -0.002 0.000 0.221 261 S C 1.938 176.436 174.600 -0.170 0.000 1.033 261 S CA 1.150 59.292 58.200 -0.096 0.000 1.010 261 S CB -0.221 63.050 63.200 0.119 0.000 0.891 261 S HN 0.231 nan 8.310 nan 0.000 0.442 262 L N 1.523 122.505 121.223 -0.401 0.000 2.013 262 L HA -0.023 4.316 4.340 -0.002 0.000 0.212 262 L C 2.263 178.989 176.870 -0.240 0.000 1.073 262 L CA 1.986 56.474 54.840 -0.587 0.000 0.753 262 L CB -1.077 40.424 42.059 -0.931 0.000 0.890 262 L HN 0.484 nan 8.230 nan 0.000 0.432 263 L N -0.453 120.689 121.223 -0.136 0.000 2.013 263 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 263 L C 2.768 179.598 176.870 -0.068 0.000 1.073 263 L CA 2.308 57.137 54.840 -0.019 0.000 0.753 263 L CB -0.988 41.028 42.059 -0.072 0.000 0.890 263 L HN 0.633 nan 8.230 nan 0.000 0.432 264 S N -1.624 113.905 115.700 -0.285 0.000 2.399 264 S HA -0.242 4.227 4.470 -0.002 0.000 0.231 264 S C 1.836 176.125 174.600 -0.519 0.000 1.022 264 S CA 1.210 59.110 58.200 -0.500 0.000 0.983 264 S CB -0.670 61.985 63.200 -0.909 0.000 0.803 264 S HN 0.697 nan 8.310 nan 0.000 0.480 265 Q N 0.373 119.893 119.800 -0.467 0.000 2.230 265 Q HA 0.189 4.528 4.340 -0.002 0.000 0.202 265 Q C 2.083 177.860 176.000 -0.372 0.000 0.963 265 Q CA 1.127 56.565 55.803 -0.608 0.000 0.866 265 Q CB -0.350 28.271 28.738 -0.194 0.000 0.931 265 Q HN 0.631 nan 8.270 nan 0.000 0.452 266 M N -0.137 119.347 119.600 -0.194 0.000 2.492 266 M HA -0.007 4.472 4.480 -0.002 0.000 0.262 266 M C 0.890 177.137 176.300 -0.089 0.000 1.090 266 M CA 0.915 56.175 55.300 -0.066 0.000 1.110 266 M CB 0.412 33.005 32.600 -0.012 0.000 1.407 266 M HN 0.113 nan 8.290 nan 0.000 0.470 267 L N -0.901 120.205 121.223 -0.195 0.000 3.017 267 L HA 0.236 4.575 4.340 -0.002 0.000 0.255 267 L C -0.224 176.644 176.870 -0.003 0.000 1.247 267 L CA -0.397 54.298 54.840 -0.241 0.000 1.038 267 L CB -0.540 41.295 42.059 -0.374 0.000 1.380 267 L HN 0.204 nan 8.230 nan 0.000 0.548 268 H N -1.489 117.625 119.070 0.074 0.000 2.815 268 H HA -0.025 4.530 4.556 -0.002 0.000 0.350 268 H C 0.442 175.790 175.328 0.034 0.000 1.080 268 H CA -0.142 55.934 56.048 0.047 0.000 1.433 268 H CB 1.142 30.916 29.762 0.020 0.000 1.432 268 H HN 0.040 nan 8.280 nan 0.000 0.592 269 Y N 0.589 120.960 120.300 0.117 0.000 2.114 269 Y HA -0.193 4.356 4.550 -0.002 0.000 0.284 269 Y C 1.387 176.630 175.900 -1.095 0.000 1.143 269 Y CA 1.388 59.310 58.100 -0.297 0.000 1.135 269 Y CB -0.022 38.422 38.460 -0.027 0.000 0.980 269 Y HN 0.645 nan 8.280 nan 0.000 0.499 270 D N 0.520 120.506 120.400 -0.689 0.000 2.358 270 D HA 0.031 4.669 4.640 -0.002 0.000 0.258 270 D C -2.006 174.058 176.300 -0.394 0.000 1.223 270 D CA -1.993 51.470 54.000 -0.895 0.000 0.886 270 D CB 1.286 41.880 40.800 -0.343 0.000 1.120 270 D HN 0.036 nan 8.370 nan 0.000 0.482 271 P HA -0.074 nan 4.420 nan 0.000 0.221 271 P C 0.323 177.629 177.300 0.010 0.000 1.145 271 P CA 1.020 64.081 63.100 -0.065 0.000 0.795 271 P CB 0.222 31.941 31.700 0.031 0.000 0.775 272 N N -0.850 117.853 118.700 0.006 0.000 2.446 272 N HA -0.013 4.726 4.740 -0.002 0.000 0.179 272 N C 1.418 176.948 175.510 0.034 0.000 1.054 272 N CA 0.598 53.668 53.050 0.034 0.000 0.905 272 N CB -0.193 38.321 38.487 0.045 0.000 0.973 272 N HN 0.165 nan 8.380 nan 0.000 0.448 273 K N 0.404 120.812 120.400 0.013 0.000 2.323 273 K HA 0.082 4.400 4.320 -0.002 0.000 0.197 273 K C 0.582 177.297 176.600 0.192 0.000 1.043 273 K CA -0.108 56.193 56.287 0.023 0.000 0.997 273 K CB 0.357 32.771 32.500 -0.144 0.000 0.807 273 K HN 0.088 nan 8.250 nan 0.000 0.497 274 R N 2.172 122.785 120.500 0.188 0.000 2.537 274 R HA 0.076 4.415 4.340 -0.002 0.000 0.280 274 R C -0.097 176.304 176.300 0.168 0.000 1.058 274 R CA -0.103 56.133 56.100 0.227 0.000 1.057 274 R CB 0.223 30.623 30.300 0.166 0.000 0.973 274 R HN 0.056 nan 8.270 nan 0.000 0.438 275 I N 3.849 124.504 120.570 0.142 0.000 2.919 275 I HA -0.166 4.003 4.170 -0.002 0.000 0.303 275 I C 0.287 176.478 176.117 0.123 0.000 1.221 275 I CA 0.826 62.199 61.300 0.123 0.000 1.444 275 I CB 0.582 38.641 38.000 0.099 0.000 1.331 275 I HN 0.866 nan 8.210 nan 0.000 0.572 276 S N 5.887 121.660 115.700 0.122 0.000 2.614 276 S HA 0.416 4.884 4.470 -0.002 0.000 0.265 276 S C 1.103 175.786 174.600 0.139 0.000 1.303 276 S CA -0.285 57.992 58.200 0.129 0.000 1.000 276 S CB 1.650 64.915 63.200 0.109 0.000 0.935 276 S HN 0.812 nan 8.310 nan 0.000 0.551 277 A N 1.664 124.583 122.820 0.165 0.000 1.873 277 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 277 A C 2.184 179.809 177.584 0.067 0.000 1.193 277 A CA 1.999 54.103 52.037 0.110 0.000 0.629 277 A CB -1.085 17.971 19.000 0.093 0.000 0.826 277 A HN 0.934 nan 8.150 nan 0.000 0.447 278 K N -0.704 119.739 120.400 0.072 0.000 2.063 278 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 278 K C 2.126 178.776 176.600 0.083 0.000 1.048 278 K CA 1.262 57.581 56.287 0.054 0.000 0.928 278 K CB -0.286 32.246 32.500 0.054 0.000 0.713 278 K HN 0.433 nan 8.250 nan 0.000 0.442 279 A N 0.500 123.383 122.820 0.105 0.000 1.968 279 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 279 A C 2.207 179.902 177.584 0.186 0.000 1.169 279 A CA 1.477 53.592 52.037 0.130 0.000 0.638 279 A CB -0.522 18.551 19.000 0.122 0.000 0.812 279 A HN 0.410 nan 8.150 nan 0.000 0.446 280 A N 0.059 122.991 122.820 0.188 0.000 1.933 280 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 280 A C 2.049 179.857 177.584 0.374 0.000 1.175 280 A CA 1.363 53.563 52.037 0.272 0.000 0.628 280 A CB -0.632 18.497 19.000 0.215 0.000 0.814 280 A HN 0.467 nan 8.150 nan 0.000 0.444 281 L N -0.853 120.479 121.223 0.181 0.000 2.189 281 L HA -0.225 4.114 4.340 -0.002 0.000 0.214 281 L C 2.697 179.754 176.870 0.312 0.000 1.097 281 L CA 0.993 55.905 54.840 0.121 0.000 0.764 281 L CB -0.353 41.663 42.059 -0.071 0.000 0.900 281 L HN 0.447 nan 8.230 nan 0.000 0.436 282 A N -2.385 120.601 122.820 0.277 0.000 2.251 282 A HA -0.050 4.269 4.320 -0.002 0.000 0.209 282 A C 0.976 178.738 177.584 0.297 0.000 1.187 282 A CA -0.117 52.070 52.037 0.250 0.000 0.823 282 A CB -0.587 18.507 19.000 0.158 0.000 0.846 282 A HN 0.316 nan 8.150 nan 0.000 0.486 283 H N 1.176 120.436 119.070 0.318 0.000 2.897 283 H HA 0.071 4.626 4.556 -0.002 0.000 0.347 283 H C -1.557 173.895 175.328 0.207 0.000 1.068 283 H CA -0.852 55.338 56.048 0.237 0.000 1.426 283 H CB 1.222 31.116 29.762 0.220 0.000 1.410 283 H HN 0.092 nan 8.280 nan 0.000 0.597 284 P HA -0.168 nan 4.420 nan 0.000 0.228 284 P C 1.469 178.870 177.300 0.167 0.000 1.151 284 P CA 0.596 63.722 63.100 0.044 0.000 0.770 284 P CB -0.255 31.406 31.700 -0.065 0.000 0.786 285 F N 0.498 120.570 119.950 0.203 0.000 2.236 285 F HA -0.154 4.371 4.527 -0.002 0.000 0.302 285 F C 1.407 177.029 175.800 -0.298 0.000 1.073 285 F CA 1.352 59.282 58.000 -0.116 0.000 1.336 285 F CB -0.643 38.130 39.000 -0.378 0.000 1.040 285 F HN -0.234 nan 8.300 nan 0.000 0.507 286 F N -0.353 119.640 119.950 0.071 0.000 2.765 286 F HA 0.109 4.635 4.527 -0.002 0.000 0.302 286 F C 2.086 177.767 175.800 -0.198 0.000 1.111 286 F CA 0.015 57.922 58.000 -0.154 0.000 1.359 286 F CB -0.953 38.046 39.000 -0.001 0.000 1.097 286 F HN -0.088 nan 8.300 nan 0.000 0.577 287 Q N 1.370 121.176 119.800 0.011 0.000 2.118 287 Q HA -0.238 4.101 4.340 -0.002 0.000 0.211 287 Q C 1.054 177.008 176.000 -0.077 0.000 0.998 287 Q CA 2.188 57.979 55.803 -0.019 0.000 0.872 287 Q CB -0.396 28.329 28.738 -0.021 0.000 0.925 287 Q HN 0.458 nan 8.270 nan 0.000 0.414 288 D N -1.345 118.979 120.400 -0.127 0.000 2.755 288 D HA 0.091 4.730 4.640 -0.002 0.000 0.257 288 D C -0.250 175.943 176.300 -0.177 0.000 1.291 288 D CA -0.368 53.551 54.000 -0.134 0.000 0.836 288 D CB -0.492 40.238 40.800 -0.117 0.000 1.059 288 D HN 0.078 nan 8.370 nan 0.000 0.486 289 V N 1.144 120.924 119.914 -0.223 0.000 2.811 289 V HA 0.528 4.647 4.120 -0.002 0.000 0.302 289 V C 0.276 176.236 176.094 -0.223 0.000 1.063 289 V CA 0.619 62.760 62.300 -0.266 0.000 1.088 289 V CB 1.128 32.677 31.823 -0.456 0.000 0.982 289 V HN 0.627 nan 8.190 nan 0.000 0.485 290 T N 3.030 117.484 114.554 -0.167 0.000 2.804 290 T HA 0.478 4.826 4.350 -0.002 0.000 0.290 290 T C -0.687 173.963 174.700 -0.083 0.000 1.099 290 T CA -0.856 61.176 62.100 -0.114 0.000 1.011 290 T CB 1.636 70.451 68.868 -0.089 0.000 1.291 290 T HN 0.680 nan 8.240 nan 0.000 0.523 291 K N 2.009 122.377 120.400 -0.054 0.000 2.562 291 K HA 0.448 4.766 4.320 -0.002 0.000 0.206 291 K C -2.589 173.985 176.600 -0.042 0.000 1.033 291 K CA -1.812 54.456 56.287 -0.031 0.000 1.029 291 K CB 0.397 32.897 32.500 -0.000 0.000 1.393 291 K HN 0.426 nan 8.250 nan 0.000 0.539 292 P HA 0.013 nan 4.420 nan 0.000 0.274 292 P C -0.801 176.465 177.300 -0.056 0.000 1.246 292 P CA -0.706 62.356 63.100 -0.063 0.000 0.795 292 P CB 0.790 32.445 31.700 -0.076 0.000 1.006 293 V N -0.988 118.902 119.914 -0.040 0.000 2.394 293 V HA 0.605 4.724 4.120 -0.002 0.000 0.282 293 V C -2.249 173.840 176.094 -0.008 0.000 1.031 293 V CA -2.058 60.225 62.300 -0.029 0.000 0.881 293 V CB 0.659 32.461 31.823 -0.035 0.000 0.982 293 V HN 0.462 nan 8.190 nan 0.000 0.451 294 P HA 0.274 nan 4.420 nan 0.000 0.276 294 P C -0.929 176.463 177.300 0.153 0.000 1.244 294 P CA -0.156 63.008 63.100 0.106 0.000 0.801 294 P CB 0.507 32.190 31.700 -0.029 0.000 1.006 295 H N 1.361 120.522 119.070 0.152 0.000 2.705 295 H HA 0.400 4.954 4.556 -0.002 0.000 0.291 295 H C -0.518 174.917 175.328 0.179 0.000 1.085 295 H CA -0.268 55.853 56.048 0.121 0.000 1.357 295 H CB -0.246 29.574 29.762 0.097 0.000 1.419 295 H HN 0.162 nan 8.280 nan 0.000 0.462 296 L N 3.777 125.193 121.223 0.321 0.000 2.334 296 L HA 0.414 4.752 4.340 -0.002 0.000 0.270 296 L C 0.594 177.540 176.870 0.127 0.000 1.018 296 L CA -0.656 54.305 54.840 0.201 0.000 0.811 296 L CB 1.325 43.452 42.059 0.112 0.000 1.271 296 L HN 0.475 nan 8.230 nan 0.000 0.443 297 R N 1.259 121.818 120.500 0.098 0.000 3.194 297 R HA 0.511 4.849 4.340 -0.002 0.000 0.306 297 R C -1.093 175.243 176.300 0.060 0.000 1.347 297 R CA -0.117 56.017 56.100 0.056 0.000 1.540 297 R CB -0.415 29.910 30.300 0.041 0.000 1.352 297 R HN 0.513 nan 8.270 nan 0.000 0.621 298 L N 0.000 121.250 121.223 0.044 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.861 54.840 0.035 0.000 0.813 298 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502