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 2gop_1_A DATA FIRST_RESID 10 DATA SEQUENCE TFAKFAYLSD PRTKGELVAY VLTKANLKDN KYENTIVIEN LKNNARRFIE DATA SEQUENCE NATMPRISPD GKKIAFMRAN EEKKVSEIWV ADLETLSSKK ILEAKNIRSL DATA SEQUENCE EWNEDSRKLL IVGFKRREXX XXXXXXXVPA WXXXXXXXXX EKTTFWIFDT DATA SEQUENCE ESEEVIEEFE KPRFSSGIWH RDKIVVNVPH REIIPQYFKF WDIYIWEDGK DATA SEQUENCE EEKMFEKVSF YAVDSDGERI LLYGKPEKKY MSEHNKLYIY DGKEVMGILD DATA SEQUENCE EVDRGVGQAK IKDGKVYFTL FEEGSVNLYI WDGEIKPIAK GRHWIMGFDV DATA SEQUENCE DEIVVYLKET ATRLRELFTW DGEEKQLTDY NDPIFAKL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.808 174.700 0.180 0.000 1.109 10 T CA 0.000 62.173 62.100 0.121 0.000 1.349 10 T CB 0.000 68.910 68.868 0.070 0.000 0.612 11 F N 3.076 123.071 119.950 0.075 0.000 1.983 11 F HA 0.313 4.837 4.527 -0.005 0.000 0.295 11 F C 1.611 177.430 175.800 0.031 0.000 1.197 11 F CA 0.823 58.862 58.000 0.065 0.000 1.165 11 F CB -0.279 38.811 39.000 0.149 0.000 0.970 11 F HN 0.195 nan 8.300 nan 0.000 0.488 12 A N 1.805 124.841 122.820 0.360 0.000 1.898 12 A HA -0.242 4.075 4.320 -0.005 0.000 0.338 12 A C 0.655 178.252 177.584 0.022 0.000 0.853 12 A CA 0.796 52.972 52.037 0.232 0.000 1.514 12 A CB -0.680 18.626 19.000 0.509 0.000 0.632 12 A HN 0.523 nan 8.150 nan 0.000 0.231 13 K N 1.360 121.508 120.400 -0.420 0.000 2.373 13 K HA 0.215 4.532 4.320 -0.005 0.000 0.202 13 K C -0.582 175.744 176.600 -0.456 0.000 1.025 13 K CA 0.116 56.143 56.287 -0.434 0.000 1.115 13 K CB 0.319 32.528 32.500 -0.486 0.000 0.858 13 K HN 0.589 nan 8.250 nan 0.000 0.525 14 F N 1.163 121.060 119.950 -0.089 0.000 2.509 14 F HA 0.505 5.029 4.527 -0.005 0.000 0.334 14 F C 0.527 176.090 175.800 -0.395 0.000 1.060 14 F CA -1.673 56.129 58.000 -0.329 0.000 0.997 14 F CB 0.671 39.281 39.000 -0.650 0.000 1.271 14 F HN -0.190 nan 8.300 nan 0.000 0.488 15 A N 0.836 123.544 122.820 -0.187 0.000 2.276 15 A HA 0.650 4.967 4.320 -0.005 0.000 0.316 15 A C -1.883 175.464 177.584 -0.394 0.000 1.229 15 A CA -0.365 51.533 52.037 -0.232 0.000 0.851 15 A CB -0.228 18.642 19.000 -0.216 0.000 1.165 15 A HN 0.605 nan 8.150 nan 0.000 0.513 16 Y N 2.410 122.699 120.300 -0.018 0.000 2.356 16 Y HA 0.481 5.028 4.550 -0.005 0.000 0.334 16 Y C -0.312 175.528 175.900 -0.100 0.000 0.958 16 Y CA -0.626 57.453 58.100 -0.034 0.000 1.196 16 Y CB 1.354 39.802 38.460 -0.020 0.000 1.137 16 Y HN 0.494 nan 8.280 nan 0.000 0.485 17 L N 3.698 124.922 121.223 0.001 0.000 2.307 17 L HA 0.674 5.011 4.340 -0.005 0.000 0.282 17 L C 0.087 176.766 176.870 -0.318 0.000 1.051 17 L CA -0.084 54.698 54.840 -0.098 0.000 0.804 17 L CB 1.431 43.424 42.059 -0.110 0.000 1.197 17 L HN 0.722 nan 8.230 nan 0.000 0.431 18 S N 0.255 115.643 115.700 -0.520 0.000 2.607 18 S HA 0.587 5.055 4.470 -0.005 0.000 0.273 18 S C -0.807 173.290 174.600 -0.838 0.000 1.148 18 S CA -0.894 56.507 58.200 -1.332 0.000 0.833 18 S CB 1.679 63.787 63.200 -1.819 0.000 1.130 18 S HN 0.606 nan 8.310 nan 0.000 0.470 19 D N 1.404 121.140 120.400 -1.107 0.000 2.828 19 D HA -0.074 4.563 4.640 -0.005 0.000 0.241 19 D C -2.532 173.741 176.300 -0.045 0.000 1.142 19 D CA 0.355 54.174 54.000 -0.302 0.000 0.755 19 D CB -0.468 40.226 40.800 -0.177 0.000 1.014 19 D HN 0.468 nan 8.370 nan 0.000 0.420 20 P HA 0.253 nan 4.420 nan 0.000 0.276 20 P C -0.237 177.127 177.300 0.106 0.000 1.230 20 P CA -0.083 63.082 63.100 0.107 0.000 0.776 20 P CB 0.814 32.593 31.700 0.132 0.000 0.888 21 R N 0.934 121.499 120.500 0.109 0.000 2.740 21 R HA 0.748 5.085 4.340 -0.005 0.000 0.273 21 R C -0.601 175.749 176.300 0.084 0.000 0.998 21 R CA -0.558 55.596 56.100 0.091 0.000 0.900 21 R CB 2.106 32.461 30.300 0.091 0.000 1.223 21 R HN 0.440 nan 8.270 nan 0.000 0.466 22 T N 1.201 115.798 114.554 0.071 0.000 2.993 22 T HA 0.536 4.883 4.350 -0.005 0.000 0.312 22 T C -1.612 173.113 174.700 0.042 0.000 1.115 22 T CA -0.673 61.460 62.100 0.054 0.000 1.027 22 T CB 0.898 69.800 68.868 0.057 0.000 1.116 22 T HN 0.236 nan 8.240 nan 0.000 0.464 23 K N 2.508 122.921 120.400 0.022 0.000 2.513 23 K HA 0.595 4.912 4.320 -0.005 0.000 0.251 23 K C 0.733 177.328 176.600 -0.007 0.000 0.939 23 K CA 0.055 56.344 56.287 0.004 0.000 0.793 23 K CB 1.442 33.931 32.500 -0.018 0.000 1.241 23 K HN 1.068 nan 8.250 nan 0.000 0.431 24 G N 3.155 111.952 108.800 -0.006 0.000 2.629 24 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.313 24 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.313 24 G C 0.264 175.160 174.900 -0.007 0.000 1.217 24 G CA 0.267 45.361 45.100 -0.010 0.000 0.994 24 G HN 0.605 nan 8.290 nan 0.000 0.549 25 E N 0.656 120.847 120.200 -0.015 0.000 2.465 25 E HA 0.317 4.664 4.350 -0.005 0.000 0.195 25 E C 0.566 177.155 176.600 -0.019 0.000 1.028 25 E CA -0.031 56.359 56.400 -0.016 0.000 0.899 25 E CB 0.287 29.974 29.700 -0.021 0.000 1.032 25 E HN 0.403 nan 8.360 nan 0.000 0.468 26 L N 1.440 122.652 121.223 -0.017 0.000 2.322 26 L HA 0.370 4.707 4.340 -0.005 0.000 0.279 26 L C 0.118 176.989 176.870 0.002 0.000 1.036 26 L CA -1.013 53.815 54.840 -0.019 0.000 0.807 26 L CB 1.659 43.700 42.059 -0.029 0.000 1.226 26 L HN -0.190 nan 8.230 nan 0.000 0.433 27 V N 0.078 119.998 119.914 0.011 0.000 2.864 27 V HA 1.019 5.136 4.120 -0.005 0.000 0.314 27 V C -0.408 175.716 176.094 0.051 0.000 1.073 27 V CA -0.485 61.846 62.300 0.051 0.000 0.956 27 V CB 1.657 33.525 31.823 0.074 0.000 1.023 27 V HN 0.869 nan 8.190 nan 0.000 0.435 28 A N 3.053 125.922 122.820 0.081 0.000 2.556 28 A HA 1.078 5.395 4.320 -0.005 0.000 0.294 28 A C -1.230 176.435 177.584 0.135 0.000 1.091 28 A CA -0.538 51.501 52.037 0.004 0.000 0.704 28 A CB 2.009 20.974 19.000 -0.058 0.000 1.300 28 A HN 2.245 nan 8.150 nan 0.000 0.406 29 Y N -2.548 117.714 120.300 -0.063 0.000 2.713 29 Y HA 0.641 5.188 4.550 -0.005 0.000 0.335 29 Y C -1.304 174.529 175.900 -0.111 0.000 1.222 29 Y CA -1.474 56.572 58.100 -0.089 0.000 1.061 29 Y CB 0.603 39.015 38.460 -0.081 0.000 1.314 29 Y HN 0.481 nan 8.280 nan 0.000 0.453 30 V N 2.836 122.746 119.914 -0.008 0.000 2.407 30 V HA 0.418 4.536 4.120 -0.005 0.000 0.278 30 V C -0.719 175.372 176.094 -0.005 0.000 1.037 30 V CA -0.492 61.755 62.300 -0.090 0.000 0.900 30 V CB 1.139 32.883 31.823 -0.133 0.000 0.983 30 V HN 0.668 nan 8.190 nan 0.000 0.459 31 L N 5.674 126.866 121.223 -0.050 0.000 2.287 31 L HA 0.665 5.002 4.340 -0.005 0.000 0.287 31 L C 0.107 176.944 176.870 -0.055 0.000 1.022 31 L CA 0.619 55.419 54.840 -0.066 0.000 0.814 31 L CB 1.507 43.476 42.059 -0.150 0.000 1.217 31 L HN 0.716 nan 8.230 nan 0.000 0.420 32 T N 5.069 119.624 114.554 0.002 0.000 2.823 32 T HA 0.625 4.973 4.350 -0.005 0.000 0.279 32 T C -0.760 174.058 174.700 0.196 0.000 0.998 32 T CA -0.680 61.473 62.100 0.088 0.000 0.994 32 T CB 1.439 70.360 68.868 0.089 0.000 0.960 32 T HN 0.585 nan 8.240 nan 0.000 0.448 33 K N 0.829 121.366 120.400 0.229 0.000 2.562 33 K HA 0.652 4.969 4.320 -0.005 0.000 0.267 33 K C -1.342 175.377 176.600 0.199 0.000 0.938 33 K CA -0.769 55.653 56.287 0.224 0.000 0.840 33 K CB 1.780 34.309 32.500 0.048 0.000 1.390 33 K HN 0.689 nan 8.250 nan 0.000 0.428 34 A N 2.571 125.442 122.820 0.084 0.000 2.451 34 A HA 0.163 4.480 4.320 -0.005 0.000 0.266 34 A C -0.271 177.230 177.584 -0.138 0.000 1.119 34 A CA -0.111 51.781 52.037 -0.241 0.000 0.786 34 A CB -0.046 18.741 19.000 -0.355 0.000 1.061 34 A HN 0.602 nan 8.150 nan 0.000 0.503 35 N N 3.068 121.684 118.700 -0.140 0.000 2.415 35 N HA 0.124 4.861 4.740 -0.005 0.000 0.250 35 N C 0.982 176.425 175.510 -0.111 0.000 1.127 35 N CA -0.432 52.558 53.050 -0.100 0.000 0.945 35 N CB 0.275 38.715 38.487 -0.078 0.000 1.196 35 N HN 0.620 nan 8.380 nan 0.000 0.499 36 L N 1.622 122.789 121.223 -0.093 0.000 2.353 36 L HA -0.005 4.333 4.340 -0.005 0.000 0.220 36 L C 1.529 178.360 176.870 -0.065 0.000 1.133 36 L CA 0.895 55.686 54.840 -0.081 0.000 0.798 36 L CB -0.281 41.740 42.059 -0.064 0.000 0.922 36 L HN 0.164 nan 8.230 nan 0.000 0.445 37 K N 1.088 121.452 120.400 -0.060 0.000 2.029 37 K HA -0.012 4.305 4.320 -0.005 0.000 0.205 37 K C 1.500 178.072 176.600 -0.047 0.000 1.042 37 K CA 1.517 57.776 56.287 -0.048 0.000 0.949 37 K CB -0.506 31.968 32.500 -0.044 0.000 0.740 37 K HN 0.348 nan 8.250 nan 0.000 0.442 38 D N 0.821 121.190 120.400 -0.052 0.000 2.363 38 D HA -0.021 4.617 4.640 -0.005 0.000 0.220 38 D C -0.515 175.752 176.300 -0.055 0.000 0.994 38 D CA 0.110 54.082 54.000 -0.047 0.000 0.890 38 D CB -0.147 40.628 40.800 -0.042 0.000 0.906 38 D HN 0.104 nan 8.370 nan 0.000 0.530 39 N N 0.843 119.497 118.700 -0.077 0.000 2.708 39 N HA -0.192 4.545 4.740 -0.005 0.000 0.255 39 N C -1.006 174.438 175.510 -0.111 0.000 1.046 39 N CA 1.017 54.010 53.050 -0.096 0.000 0.715 39 N CB -1.188 37.261 38.487 -0.063 0.000 0.895 39 N HN 0.507 nan 8.380 nan 0.000 0.545 40 K N -2.295 118.013 120.400 -0.154 0.000 2.607 40 K HA 0.447 4.764 4.320 -0.005 0.000 0.287 40 K C -1.290 175.192 176.600 -0.197 0.000 0.996 40 K CA -0.953 55.249 56.287 -0.143 0.000 0.876 40 K CB 0.770 33.252 32.500 -0.030 0.000 1.496 40 K HN -0.105 nan 8.250 nan 0.000 0.415 41 Y N 1.017 121.320 120.300 0.006 0.000 2.346 41 Y HA 0.286 4.834 4.550 -0.005 0.000 0.330 41 Y C -0.058 175.839 175.900 -0.005 0.000 1.178 41 Y CA 0.235 58.341 58.100 0.010 0.000 1.331 41 Y CB 1.222 39.691 38.460 0.014 0.000 1.253 41 Y HN 0.505 nan 8.280 nan 0.000 0.529 42 E N 1.930 122.213 120.200 0.138 0.000 2.248 42 E HA 0.324 4.671 4.350 -0.005 0.000 0.267 42 E C -1.256 175.366 176.600 0.037 0.000 0.877 42 E CA -1.117 55.315 56.400 0.053 0.000 0.759 42 E CB 1.238 30.937 29.700 -0.002 0.000 1.182 42 E HN 0.527 nan 8.360 nan 0.000 0.418 43 N N 1.533 120.235 118.700 0.002 0.000 2.438 43 N HA 0.352 5.089 4.740 -0.005 0.000 0.282 43 N C -1.072 174.396 175.510 -0.069 0.000 1.037 43 N CA -0.157 52.877 53.050 -0.028 0.000 0.942 43 N CB 1.780 40.249 38.487 -0.029 0.000 1.136 43 N HN 0.278 nan 8.380 nan 0.000 0.481 44 T N 1.740 116.245 114.554 -0.082 0.000 2.848 44 T HA 0.459 4.806 4.350 -0.005 0.000 0.285 44 T C 0.592 175.208 174.700 -0.141 0.000 0.995 44 T CA -0.496 61.542 62.100 -0.103 0.000 0.970 44 T CB 1.290 70.123 68.868 -0.057 0.000 0.976 44 T HN 0.239 nan 8.240 nan 0.000 0.441 45 I N 3.008 123.457 120.570 -0.201 0.000 2.416 45 I HA 0.299 4.466 4.170 -0.005 0.000 0.288 45 I C -0.205 175.736 176.117 -0.294 0.000 1.051 45 I CA -0.503 60.639 61.300 -0.263 0.000 1.375 45 I CB 0.955 38.775 38.000 -0.300 0.000 1.407 45 I HN 0.252 nan 8.210 nan 0.000 0.516 46 V N 7.983 127.592 119.914 -0.509 0.000 2.435 46 V HA 0.431 4.548 4.120 -0.005 0.000 0.290 46 V C -0.001 175.726 176.094 -0.612 0.000 1.030 46 V CA -0.520 61.382 62.300 -0.664 0.000 0.881 46 V CB 1.755 33.059 31.823 -0.864 0.000 0.983 46 V HN 0.443 nan 8.190 nan 0.000 0.445 47 I N 4.086 124.364 120.570 -0.488 0.000 2.382 47 I HA 0.472 4.639 4.170 -0.005 0.000 0.286 47 I C -0.093 175.865 176.117 -0.265 0.000 1.002 47 I CA -0.206 60.914 61.300 -0.300 0.000 1.135 47 I CB 1.544 39.412 38.000 -0.220 0.000 1.288 47 I HN 0.670 nan 8.210 nan 0.000 0.448 48 E N 6.039 126.151 120.200 -0.147 0.000 2.183 48 E HA 0.252 4.599 4.350 -0.005 0.000 0.271 48 E C -0.872 175.690 176.600 -0.062 0.000 0.919 48 E CA -0.789 55.554 56.400 -0.095 0.000 0.781 48 E CB 1.377 31.070 29.700 -0.012 0.000 1.140 48 E HN 0.478 nan 8.360 nan 0.000 0.402 49 N N 4.792 123.453 118.700 -0.066 0.000 2.422 49 N HA 0.095 4.832 4.740 -0.005 0.000 0.264 49 N C 0.695 176.181 175.510 -0.041 0.000 1.063 49 N CA 0.026 53.047 53.050 -0.050 0.000 0.959 49 N CB 0.977 39.433 38.487 -0.051 0.000 1.087 49 N HN 0.663 nan 8.380 nan 0.000 0.483 50 L N 3.426 124.629 121.223 -0.033 0.000 2.275 50 L HA -0.079 4.258 4.340 -0.005 0.000 0.215 50 L C 2.105 178.953 176.870 -0.036 0.000 1.119 50 L CA 0.923 55.743 54.840 -0.034 0.000 0.790 50 L CB -0.034 42.008 42.059 -0.027 0.000 0.919 50 L HN 0.519 nan 8.230 nan 0.000 0.443 51 K N 0.617 120.997 120.400 -0.033 0.000 2.007 51 K HA -0.094 4.223 4.320 -0.005 0.000 0.206 51 K C 1.370 177.951 176.600 -0.033 0.000 1.047 51 K CA 1.621 57.889 56.287 -0.032 0.000 0.937 51 K CB -0.142 32.340 32.500 -0.029 0.000 0.718 51 K HN 0.395 nan 8.250 nan 0.000 0.438 52 N N -0.351 118.328 118.700 -0.034 0.000 2.184 52 N HA -0.008 4.729 4.740 -0.005 0.000 0.206 52 N C -0.360 175.128 175.510 -0.037 0.000 1.151 52 N CA 0.038 53.068 53.050 -0.033 0.000 0.878 52 N CB 0.125 38.594 38.487 -0.030 0.000 1.014 52 N HN 0.001 nan 8.380 nan 0.000 0.512 53 N N -0.697 117.978 118.700 -0.042 0.000 2.778 53 N HA -0.175 4.562 4.740 -0.005 0.000 0.249 53 N C -0.275 175.206 175.510 -0.049 0.000 1.069 53 N CA 1.020 54.042 53.050 -0.047 0.000 0.831 53 N CB -1.801 36.656 38.487 -0.049 0.000 1.142 53 N HN 0.678 nan 8.380 nan 0.000 0.573 54 A N 0.479 123.269 122.820 -0.050 0.000 2.462 54 A HA 0.470 4.787 4.320 -0.005 0.000 0.243 54 A C 0.727 178.251 177.584 -0.100 0.000 1.076 54 A CA 0.201 52.204 52.037 -0.057 0.000 0.773 54 A CB 0.512 19.483 19.000 -0.048 0.000 1.010 54 A HN 0.264 nan 8.150 nan 0.000 0.493 55 R N 1.035 121.454 120.500 -0.135 0.000 2.778 55 R HA 0.671 5.008 4.340 -0.005 0.000 0.277 55 R C -0.561 175.493 176.300 -0.410 0.000 0.977 55 R CA -0.685 55.225 56.100 -0.316 0.000 0.950 55 R CB 2.077 32.143 30.300 -0.390 0.000 1.165 55 R HN 0.833 nan 8.270 nan 0.000 0.474 56 R N 1.262 121.398 120.500 -0.606 0.000 2.795 56 R HA 0.493 4.830 4.340 -0.005 0.000 0.275 56 R C -1.322 174.519 176.300 -0.765 0.000 0.981 56 R CA -0.747 55.062 56.100 -0.485 0.000 0.917 56 R CB 1.728 31.890 30.300 -0.230 0.000 1.202 56 R HN 0.340 nan 8.270 nan 0.000 0.469 57 F N 1.519 121.396 119.950 -0.122 0.000 2.565 57 F HA 0.549 5.073 4.527 -0.005 0.000 0.313 57 F C -0.094 175.587 175.800 -0.199 0.000 1.091 57 F CA -0.737 57.165 58.000 -0.163 0.000 0.915 57 F CB 1.708 40.630 39.000 -0.130 0.000 1.208 57 F HN 0.141 nan 8.300 nan 0.000 0.453 58 I N 2.248 122.749 120.570 -0.115 0.000 2.411 58 I HA 0.267 4.434 4.170 -0.005 0.000 0.284 58 I C -0.343 175.610 176.117 -0.272 0.000 1.012 58 I CA -0.572 60.558 61.300 -0.283 0.000 1.119 58 I CB 1.509 39.147 38.000 -0.603 0.000 1.261 58 I HN 0.602 nan 8.210 nan 0.000 0.448 59 E N 4.252 124.326 120.200 -0.210 0.000 2.390 59 E HA 0.042 4.389 4.350 -0.005 0.000 0.261 59 E C 0.328 176.798 176.600 -0.215 0.000 1.076 59 E CA -0.119 56.176 56.400 -0.176 0.000 0.905 59 E CB 0.346 29.965 29.700 -0.135 0.000 0.984 59 E HN 0.546 nan 8.360 nan 0.000 0.427 60 N N 0.411 119.018 118.700 -0.155 0.000 2.727 60 N HA -0.233 4.504 4.740 -0.005 0.000 0.251 60 N C -2.050 173.376 175.510 -0.141 0.000 1.040 60 N CA 0.980 53.954 53.050 -0.128 0.000 0.712 60 N CB -0.916 37.497 38.487 -0.123 0.000 0.912 60 N HN 0.546 nan 8.380 nan 0.000 0.545 61 A N -0.592 122.142 122.820 -0.143 0.000 2.574 61 A HA 0.817 5.135 4.320 -0.005 0.000 0.297 61 A C 0.186 177.731 177.584 -0.064 0.000 1.062 61 A CA 0.179 52.151 52.037 -0.108 0.000 0.686 61 A CB 1.331 20.097 19.000 -0.390 0.000 1.285 61 A HN 0.826 nan 8.150 nan 0.000 0.403 62 T N -1.936 112.634 114.554 0.027 0.000 2.669 62 T HA 0.649 4.996 4.350 -0.005 0.000 0.283 62 T C 0.338 175.088 174.700 0.084 0.000 1.019 62 T CA -0.123 61.990 62.100 0.021 0.000 1.039 62 T CB 0.694 69.575 68.868 0.022 0.000 1.374 62 T HN 1.511 nan 8.240 nan 0.000 0.523 63 M N 0.093 119.733 119.600 0.067 0.000 2.298 63 M HA -0.087 4.391 4.480 -0.005 0.000 0.196 63 M C -2.378 173.998 176.300 0.127 0.000 0.531 63 M CA -0.137 55.218 55.300 0.092 0.000 0.459 63 M CB -1.823 30.830 32.600 0.089 0.000 1.279 63 M HN 0.553 nan 8.290 nan 0.000 0.915 64 P HA 0.177 nan 4.420 nan 0.000 0.271 64 P C -0.518 176.879 177.300 0.161 0.000 1.226 64 P CA 0.573 63.746 63.100 0.123 0.000 0.765 64 P CB 0.616 32.336 31.700 0.033 0.000 0.835 65 R N 3.944 124.592 120.500 0.245 0.000 2.468 65 R HA 0.455 4.792 4.340 -0.005 0.000 0.302 65 R C -0.075 176.514 176.300 0.482 0.000 1.041 65 R CA -0.863 55.437 56.100 0.333 0.000 0.899 65 R CB 0.907 31.380 30.300 0.289 0.000 1.167 65 R HN 0.513 nan 8.270 nan 0.000 0.483 66 I N 2.054 122.795 120.570 0.285 0.000 2.441 66 I HA 0.062 4.230 4.170 -0.005 0.000 0.287 66 I C 1.100 177.163 176.117 -0.091 0.000 1.049 66 I CA -0.094 61.278 61.300 0.120 0.000 1.381 66 I CB 1.098 39.119 38.000 0.036 0.000 1.409 66 I HN 0.522 nan 8.210 nan 0.000 0.523 67 S N 6.009 121.369 115.700 -0.566 0.000 2.562 67 S HA 0.164 4.631 4.470 -0.005 0.000 0.281 67 S C -1.773 172.550 174.600 -0.462 0.000 1.333 67 S CA -1.004 56.511 58.200 -1.141 0.000 1.052 67 S CB 0.740 63.043 63.200 -1.495 0.000 0.884 67 S HN 0.417 nan 8.310 nan 0.000 0.506 68 P HA -0.198 nan 4.420 nan 0.000 0.218 68 P C 0.852 178.065 177.300 -0.146 0.000 1.152 68 P CA 1.783 64.793 63.100 -0.150 0.000 0.857 68 P CB -0.147 31.491 31.700 -0.102 0.000 0.787 69 D N -2.163 118.120 120.400 -0.195 0.000 2.349 69 D HA 0.066 4.704 4.640 -0.005 0.000 0.224 69 D C 1.387 177.607 176.300 -0.133 0.000 1.029 69 D CA 0.620 54.535 54.000 -0.142 0.000 0.879 69 D CB -1.185 39.532 40.800 -0.138 0.000 0.906 69 D HN 0.223 nan 8.370 nan 0.000 0.528 70 G N 0.829 109.535 108.800 -0.158 0.000 2.166 70 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.260 70 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.260 70 G C 1.024 175.858 174.900 -0.110 0.000 0.986 70 G CA 0.734 45.763 45.100 -0.118 0.000 0.683 70 G HN 0.492 nan 8.290 nan 0.000 0.527 71 K N -0.620 119.695 120.400 -0.141 0.000 2.356 71 K HA 0.165 4.482 4.320 -0.005 0.000 0.195 71 K C 1.041 177.595 176.600 -0.077 0.000 1.037 71 K CA 0.608 56.837 56.287 -0.096 0.000 1.014 71 K CB 0.333 32.779 32.500 -0.091 0.000 0.815 71 K HN 0.367 nan 8.250 nan 0.000 0.507 72 K N 0.526 120.844 120.400 -0.138 0.000 2.482 72 K HA 0.480 4.797 4.320 -0.005 0.000 0.257 72 K C -1.416 175.224 176.600 0.067 0.000 0.969 72 K CA -0.764 55.510 56.287 -0.022 0.000 0.842 72 K CB 2.737 35.212 32.500 -0.042 0.000 1.359 72 K HN -0.120 nan 8.250 nan 0.000 0.441 73 I N 0.903 121.641 120.570 0.279 0.000 2.534 73 I HA 0.467 4.634 4.170 -0.005 0.000 0.288 73 I C -1.366 175.086 176.117 0.558 0.000 1.077 73 I CA -0.502 61.041 61.300 0.405 0.000 1.051 73 I CB 1.625 39.775 38.000 0.250 0.000 1.234 73 I HN 0.813 nan 8.210 nan 0.000 0.425 74 A N 6.721 129.891 122.820 0.583 0.000 2.303 74 A HA 0.882 5.199 4.320 -0.005 0.000 0.317 74 A C -0.989 176.783 177.584 0.315 0.000 1.149 74 A CA -0.252 51.938 52.037 0.254 0.000 0.822 74 A CB 0.632 19.549 19.000 -0.139 0.000 1.131 74 A HN 0.745 nan 8.150 nan 0.000 0.493 75 F N -1.073 118.917 119.950 0.067 0.000 2.779 75 F HA 0.720 5.244 4.527 -0.004 0.000 0.316 75 F C -1.007 174.814 175.800 0.035 0.000 1.164 75 F CA -1.277 56.744 58.000 0.035 0.000 0.924 75 F CB 1.457 40.462 39.000 0.008 0.000 1.348 75 F HN 0.541 nan 8.300 nan 0.000 0.467 76 M N 2.312 122.043 119.600 0.218 0.000 2.436 76 M HA 0.545 5.022 4.480 -0.005 0.000 0.331 76 M C -1.323 175.071 176.300 0.156 0.000 1.135 76 M CA -0.675 54.685 55.300 0.101 0.000 0.987 76 M CB 2.204 34.843 32.600 0.065 0.000 1.687 76 M HN 0.907 nan 8.290 nan 0.000 0.445 77 R N 2.639 123.193 120.500 0.090 0.000 2.513 77 R HA 0.695 5.032 4.340 -0.005 0.000 0.301 77 R C -1.383 174.951 176.300 0.057 0.000 0.968 77 R CA -0.391 55.731 56.100 0.037 0.000 0.872 77 R CB 1.839 32.062 30.300 -0.127 0.000 1.177 77 R HN 0.808 nan 8.270 nan 0.000 0.444 78 A N 3.585 126.426 122.820 0.035 0.000 2.328 78 A HA 0.228 4.545 4.320 -0.005 0.000 0.284 78 A C -0.519 177.086 177.584 0.036 0.000 1.160 78 A CA -0.515 51.543 52.037 0.035 0.000 0.818 78 A CB 0.538 19.555 19.000 0.028 0.000 1.087 78 A HN 0.724 nan 8.150 nan 0.000 0.504 79 N N 2.246 120.971 118.700 0.042 0.000 2.589 79 N HA 0.112 4.849 4.740 -0.005 0.000 0.232 79 N C 0.714 176.241 175.510 0.029 0.000 1.015 79 N CA -0.173 52.901 53.050 0.040 0.000 0.931 79 N CB 0.538 39.054 38.487 0.049 0.000 1.150 79 N HN 0.711 nan 8.380 nan 0.000 0.512 80 E N 1.499 121.713 120.200 0.024 0.000 2.160 80 E HA -0.221 4.127 4.350 -0.005 0.000 0.195 80 E C 0.657 177.267 176.600 0.018 0.000 0.991 80 E CA 1.049 57.461 56.400 0.020 0.000 0.810 80 E CB 0.323 30.034 29.700 0.018 0.000 0.742 80 E HN 0.692 nan 8.360 nan 0.000 0.466 81 E N 0.456 120.667 120.200 0.019 0.000 2.230 81 E HA -0.076 4.271 4.350 -0.005 0.000 0.192 81 E C 1.639 178.248 176.600 0.016 0.000 0.987 81 E CA 0.542 56.952 56.400 0.016 0.000 0.841 81 E CB 0.293 30.003 29.700 0.017 0.000 0.783 81 E HN -0.003 nan 8.360 nan 0.000 0.481 82 K N 0.181 120.592 120.400 0.018 0.000 2.361 82 K HA 0.074 4.391 4.320 -0.005 0.000 0.194 82 K C -0.210 176.400 176.600 0.015 0.000 1.032 82 K CA 0.101 56.398 56.287 0.016 0.000 1.048 82 K CB 0.432 32.943 32.500 0.018 0.000 0.842 82 K HN -0.075 nan 8.250 nan 0.000 0.526 83 K N 0.841 121.251 120.400 0.017 0.000 3.257 83 K HA -0.142 4.175 4.320 -0.005 0.000 0.270 83 K C -0.814 175.796 176.600 0.018 0.000 0.984 83 K CA 0.591 56.888 56.287 0.016 0.000 0.739 83 K CB -1.897 30.610 32.500 0.012 0.000 1.351 83 K HN 0.151 nan 8.250 nan 0.000 0.463 84 V N -3.047 116.879 119.914 0.019 0.000 3.007 84 V HA 0.688 4.806 4.120 -0.005 0.000 0.311 84 V C 0.008 176.114 176.094 0.020 0.000 1.120 84 V CA -0.982 61.328 62.300 0.017 0.000 0.980 84 V CB 2.391 34.218 31.823 0.007 0.000 1.033 84 V HN 0.126 nan 8.190 nan 0.000 0.429 85 S N 2.249 117.956 115.700 0.011 0.000 2.489 85 S HA 0.644 5.111 4.470 -0.005 0.000 0.291 85 S C -0.583 174.006 174.600 -0.018 0.000 1.151 85 S CA -0.689 57.518 58.200 0.011 0.000 1.082 85 S CB 1.059 64.267 63.200 0.014 0.000 1.019 85 S HN 0.881 nan 8.310 nan 0.000 0.492 86 E N 1.775 121.989 120.200 0.023 0.000 2.183 86 E HA 0.434 4.781 4.350 -0.005 0.000 0.271 86 E C -0.803 175.802 176.600 0.009 0.000 0.919 86 E CA -0.792 55.615 56.400 0.012 0.000 0.781 86 E CB 1.168 30.978 29.700 0.183 0.000 1.140 86 E HN 0.342 nan 8.360 nan 0.000 0.402 87 I N 2.287 122.750 120.570 -0.179 0.000 2.353 87 I HA 0.299 4.466 4.170 -0.005 0.000 0.293 87 I C -0.513 175.387 176.117 -0.362 0.000 0.992 87 I CA -0.547 60.600 61.300 -0.256 0.000 1.268 87 I CB 0.112 37.882 38.000 -0.382 0.000 1.387 87 I HN 0.540 nan 8.210 nan 0.000 0.478 88 W N 4.872 125.737 121.300 -0.725 0.000 2.799 88 W HA 0.669 5.327 4.660 -0.004 0.000 0.349 88 W C -0.751 175.328 176.519 -0.733 0.000 1.100 88 W CA -0.611 56.225 57.345 -0.849 0.000 1.174 88 W CB 1.614 30.201 29.460 -1.453 0.000 1.427 88 W HN 0.025 nan 8.180 nan 0.000 0.547 89 V N 2.310 122.112 119.914 -0.187 0.000 2.577 89 V HA 0.780 4.897 4.120 -0.005 0.000 0.303 89 V C -0.437 175.806 176.094 0.248 0.000 1.042 89 V CA -1.190 61.142 62.300 0.053 0.000 0.872 89 V CB 1.137 32.997 31.823 0.060 0.000 0.998 89 V HN 0.623 nan 8.190 nan 0.000 0.423 90 A N 2.687 125.743 122.820 0.393 0.000 2.317 90 A HA 0.675 4.992 4.320 -0.005 0.000 0.327 90 A C -0.548 177.178 177.584 0.237 0.000 1.178 90 A CA -0.461 51.788 52.037 0.354 0.000 0.817 90 A CB 0.932 20.171 19.000 0.398 0.000 1.189 90 A HN 0.774 nan 8.150 nan 0.000 0.489 91 D N 3.116 123.619 120.400 0.172 0.000 2.396 91 D HA 0.283 4.920 4.640 -0.005 0.000 0.225 91 D C 0.814 177.163 176.300 0.081 0.000 1.121 91 D CA -0.202 53.867 54.000 0.116 0.000 0.853 91 D CB 0.861 41.721 40.800 0.099 0.000 1.043 91 D HN 0.512 nan 8.370 nan 0.000 0.500 92 L N 2.778 124.035 121.223 0.055 0.000 2.275 92 L HA -0.082 4.255 4.340 -0.005 0.000 0.215 92 L C 2.012 178.891 176.870 0.015 0.000 1.119 92 L CA 0.721 55.577 54.840 0.027 0.000 0.790 92 L CB -0.002 42.058 42.059 0.002 0.000 0.919 92 L HN 0.410 nan 8.230 nan 0.000 0.443 93 E N -0.123 120.086 120.200 0.016 0.000 2.042 93 E HA -0.123 4.224 4.350 -0.005 0.000 0.189 93 E C 2.046 178.658 176.600 0.020 0.000 0.974 93 E CA 1.678 58.084 56.400 0.010 0.000 0.806 93 E CB -0.070 29.633 29.700 0.005 0.000 0.769 93 E HN 0.477 nan 8.360 nan 0.000 0.451 94 T N -0.828 113.745 114.554 0.032 0.000 3.129 94 T HA 0.121 4.468 4.350 -0.005 0.000 0.251 94 T C 1.006 175.733 174.700 0.044 0.000 1.117 94 T CA -0.173 61.949 62.100 0.036 0.000 1.034 94 T CB -0.355 68.538 68.868 0.042 0.000 0.968 94 T HN 0.151 nan 8.240 nan 0.000 0.526 95 L N 1.726 122.978 121.223 0.048 0.000 3.677 95 L HA -0.167 4.170 4.340 -0.005 0.000 0.464 95 L C 0.044 176.958 176.870 0.073 0.000 1.278 95 L CA 0.312 55.185 54.840 0.054 0.000 0.806 95 L CB -2.616 39.466 42.059 0.039 0.000 1.610 95 L HN 0.701 nan 8.230 nan 0.000 0.867 96 S N -1.453 114.304 115.700 0.095 0.000 2.549 96 S HA 0.900 5.367 4.470 -0.005 0.000 0.280 96 S C -0.230 174.473 174.600 0.173 0.000 1.109 96 S CA -0.017 58.254 58.200 0.119 0.000 0.905 96 S CB 2.762 66.019 63.200 0.094 0.000 1.081 96 S HN 0.435 nan 8.310 nan 0.000 0.477 97 S N 0.692 116.533 115.700 0.234 0.000 2.569 97 S HA 0.900 5.367 4.470 -0.005 0.000 0.280 97 S C -1.238 173.560 174.600 0.330 0.000 1.111 97 S CA -1.019 57.394 58.200 0.356 0.000 0.887 97 S CB 1.556 65.083 63.200 0.545 0.000 1.095 97 S HN 1.163 nan 8.310 nan 0.000 0.476 98 K N 0.339 120.821 120.400 0.137 0.000 2.532 98 K HA 0.524 4.841 4.320 -0.005 0.000 0.265 98 K C -1.392 174.552 176.600 -1.093 0.000 0.948 98 K CA -1.066 54.977 56.287 -0.405 0.000 0.842 98 K CB 1.574 33.923 32.500 -0.251 0.000 1.392 98 K HN 0.592 nan 8.250 nan 0.000 0.436 99 K N 2.666 121.946 120.400 -1.867 0.000 2.368 99 K HA 0.138 4.455 4.320 -0.005 0.000 0.282 99 K C 0.358 176.430 176.600 -0.880 0.000 1.035 99 K CA -0.271 54.962 56.287 -1.758 0.000 0.973 99 K CB 0.324 32.016 32.500 -1.347 0.000 0.957 99 K HN 0.818 nan 8.250 nan 0.000 0.474 100 I N 1.784 121.879 120.570 -0.792 0.000 4.187 100 I HA 0.283 4.450 4.170 -0.005 0.000 0.326 100 I C -0.584 175.152 176.117 -0.635 0.000 1.302 100 I CA -0.391 60.469 61.300 -0.734 0.000 1.196 100 I CB 0.509 37.793 38.000 -1.193 0.000 1.095 100 I HN 0.405 nan 8.210 nan 0.000 0.411 101 L N 0.604 121.480 121.223 -0.578 0.000 2.612 101 L HA 0.547 4.884 4.340 -0.005 0.000 0.256 101 L C -1.636 174.984 176.870 -0.416 0.000 0.949 101 L CA -0.176 54.352 54.840 -0.520 0.000 0.867 101 L CB 2.302 43.941 42.059 -0.700 0.000 1.417 101 L HN 0.155 nan 8.230 nan 0.000 0.414 102 E N 2.305 122.293 120.200 -0.352 0.000 2.222 102 E HA 0.864 5.211 4.350 -0.005 0.000 0.267 102 E C -1.610 174.851 176.600 -0.232 0.000 0.884 102 E CA -0.581 55.681 56.400 -0.231 0.000 0.764 102 E CB 1.955 31.572 29.700 -0.139 0.000 1.169 102 E HN 0.858 nan 8.360 nan 0.000 0.413 103 A N 3.574 126.302 122.820 -0.153 0.000 2.609 103 A HA 0.312 4.629 4.320 -0.005 0.000 0.291 103 A C 0.103 177.702 177.584 0.025 0.000 1.096 103 A CA -0.645 51.362 52.037 -0.050 0.000 0.684 103 A CB 1.650 20.596 19.000 -0.090 0.000 1.282 103 A HN 0.700 nan 8.150 nan 0.000 0.412 104 K N 0.097 120.553 120.400 0.093 0.000 2.001 104 K HA -0.055 4.262 4.320 -0.005 0.000 0.208 104 K C 0.471 177.123 176.600 0.086 0.000 1.048 104 K CA 1.491 57.828 56.287 0.083 0.000 0.932 104 K CB -0.028 32.532 32.500 0.101 0.000 0.715 104 K HN 0.686 nan 8.250 nan 0.000 0.437 105 N N -0.236 118.559 118.700 0.157 0.000 2.277 105 N HA 0.188 4.925 4.740 -0.005 0.000 0.286 105 N C -1.650 173.981 175.510 0.201 0.000 1.140 105 N CA -0.572 52.576 53.050 0.163 0.000 0.799 105 N CB 1.407 39.988 38.487 0.158 0.000 1.596 105 N HN -0.112 nan 8.380 nan 0.000 0.473 106 I N 2.960 123.607 120.570 0.128 0.000 2.378 106 I HA 0.277 4.445 4.170 -0.005 0.000 0.291 106 I C 1.400 177.573 176.117 0.092 0.000 0.992 106 I CA -0.292 61.058 61.300 0.083 0.000 1.154 106 I CB 1.718 39.729 38.000 0.018 0.000 1.315 106 I HN 0.711 nan 8.210 nan 0.000 0.448 107 R N 3.812 124.345 120.500 0.055 0.000 2.105 107 R HA 0.122 4.460 4.340 -0.005 0.000 0.214 107 R C 0.248 176.555 176.300 0.010 0.000 1.091 107 R CA 0.702 56.831 56.100 0.048 0.000 1.007 107 R CB 0.582 30.883 30.300 0.003 0.000 0.912 107 R HN 0.791 nan 8.270 nan 0.000 0.450 108 S N -0.503 115.175 115.700 -0.037 0.000 2.607 108 S HA 0.543 5.010 4.470 -0.005 0.000 0.273 108 S C -1.449 173.128 174.600 -0.038 0.000 1.148 108 S CA -1.013 57.173 58.200 -0.023 0.000 0.833 108 S CB 2.158 65.339 63.200 -0.032 0.000 1.130 108 S HN 0.066 nan 8.310 nan 0.000 0.470 109 L N 0.917 122.134 121.223 -0.011 0.000 2.528 109 L HA 0.709 5.046 4.340 -0.005 0.000 0.267 109 L C -1.188 175.686 176.870 0.007 0.000 0.961 109 L CA 0.029 54.846 54.840 -0.038 0.000 0.866 109 L CB 1.538 43.567 42.059 -0.050 0.000 1.248 109 L HN 1.045 nan 8.230 nan 0.000 0.404 110 E N 3.870 124.089 120.200 0.030 0.000 2.291 110 E HA 0.285 4.632 4.350 -0.005 0.000 0.276 110 E C -1.768 175.027 176.600 0.325 0.000 0.896 110 E CA -0.595 55.928 56.400 0.204 0.000 0.774 110 E CB 1.063 30.941 29.700 0.296 0.000 1.227 110 E HN 0.604 nan 8.360 nan 0.000 0.413 111 W N 3.130 124.607 121.300 0.295 0.000 2.218 111 W HA 0.216 4.873 4.660 -0.005 0.000 0.326 111 W C 1.142 177.663 176.519 0.003 0.000 1.276 111 W CA -0.257 57.205 57.345 0.195 0.000 1.210 111 W CB 0.547 30.061 29.460 0.090 0.000 1.143 111 W HN 0.407 nan 8.180 nan 0.000 0.563 112 N N 1.864 120.491 118.700 -0.121 0.000 2.453 112 N HA -0.094 4.643 4.740 -0.005 0.000 0.253 112 N C 0.928 176.299 175.510 -0.231 0.000 1.252 112 N CA 0.259 52.830 53.050 -0.798 0.000 0.917 112 N CB 1.154 38.980 38.487 -1.102 0.000 1.117 112 N HN 0.529 nan 8.380 nan 0.000 0.442 113 E N 0.656 120.718 120.200 -0.229 0.000 2.401 113 E HA -0.177 4.170 4.350 -0.005 0.000 0.199 113 E C 0.519 177.062 176.600 -0.096 0.000 1.023 113 E CA 1.137 57.480 56.400 -0.095 0.000 0.859 113 E CB -0.099 29.566 29.700 -0.057 0.000 0.780 113 E HN 0.657 nan 8.360 nan 0.000 0.523 114 D N -1.378 118.949 120.400 -0.121 0.000 2.363 114 D HA -0.021 4.616 4.640 -0.005 0.000 0.226 114 D C 0.150 176.411 176.300 -0.066 0.000 1.020 114 D CA 0.647 54.598 54.000 -0.081 0.000 0.892 114 D CB -0.230 40.526 40.800 -0.073 0.000 0.900 114 D HN -0.050 nan 8.370 nan 0.000 0.531 115 S N -1.107 114.545 115.700 -0.080 0.000 3.402 115 S HA -0.302 4.166 4.470 -0.005 0.000 0.329 115 S C 1.013 175.584 174.600 -0.048 0.000 1.194 115 S CA 1.237 59.307 58.200 -0.216 0.000 0.951 115 S CB -1.425 61.593 63.200 -0.303 0.000 0.975 115 S HN 0.713 nan 8.310 nan 0.000 0.574 116 R N 0.488 121.090 120.500 0.171 0.000 2.437 116 R HA 0.196 4.533 4.340 -0.005 0.000 0.184 116 R C -0.202 176.314 176.300 0.360 0.000 0.850 116 R CA -0.060 56.187 56.100 0.245 0.000 1.073 116 R CB 0.369 30.732 30.300 0.104 0.000 1.336 116 R HN 0.292 nan 8.270 nan 0.000 0.640 117 K N 1.467 122.019 120.400 0.253 0.000 2.174 117 K HA 0.273 4.591 4.320 -0.005 0.000 0.275 117 K C -1.147 175.672 176.600 0.364 0.000 1.015 117 K CA -0.530 55.919 56.287 0.270 0.000 0.933 117 K CB 1.584 34.181 32.500 0.162 0.000 1.025 117 K HN -0.051 nan 8.250 nan 0.000 0.463 118 L N 3.701 125.144 121.223 0.365 0.000 2.376 118 L HA 0.336 4.673 4.340 -0.005 0.000 0.275 118 L C -1.620 175.449 176.870 0.332 0.000 0.987 118 L CA -0.868 54.075 54.840 0.172 0.000 0.828 118 L CB 1.550 43.456 42.059 -0.255 0.000 1.249 118 L HN 0.478 nan 8.230 nan 0.000 0.409 119 L N 6.527 127.965 121.223 0.359 0.000 2.257 119 L HA 0.606 4.943 4.340 -0.005 0.000 0.290 119 L C -0.940 175.916 176.870 -0.022 0.000 1.044 119 L CA 0.275 55.135 54.840 0.033 0.000 0.810 119 L CB 0.621 42.432 42.059 -0.413 0.000 1.193 119 L HN 0.535 nan 8.230 nan 0.000 0.425 120 I N 5.793 126.365 120.570 0.005 0.000 2.406 120 I HA 0.471 4.639 4.170 -0.005 0.000 0.290 120 I C -0.789 175.326 176.117 -0.003 0.000 0.999 120 I CA -0.755 60.552 61.300 0.012 0.000 1.124 120 I CB 1.866 39.883 38.000 0.028 0.000 1.289 120 I HN 0.233 nan 8.210 nan 0.000 0.441 121 V N 5.067 124.882 119.914 -0.164 0.000 2.495 121 V HA 0.966 5.083 4.120 -0.005 0.000 0.298 121 V C 0.355 176.285 176.094 -0.273 0.000 1.031 121 V CA -0.242 61.778 62.300 -0.466 0.000 0.871 121 V CB 1.276 32.655 31.823 -0.740 0.000 0.988 121 V HN 1.027 nan 8.190 nan 0.000 0.432 122 G N 2.975 111.551 108.800 -0.374 0.000 2.428 122 G HA2 0.591 4.548 3.960 -0.005 0.000 0.305 122 G HA3 0.591 4.548 3.960 -0.005 0.000 0.305 122 G C -2.100 172.480 174.900 -0.534 0.000 1.260 122 G CA -0.521 44.455 45.100 -0.206 0.000 0.853 122 G HN 0.319 nan 8.290 nan 0.000 0.480 123 F N 1.076 121.066 119.950 0.068 0.000 2.493 123 F HA 0.590 5.114 4.527 -0.005 0.000 0.329 123 F C 0.582 176.455 175.800 0.122 0.000 1.126 123 F CA -0.698 57.314 58.000 0.019 0.000 0.937 123 F CB 2.524 41.510 39.000 -0.023 0.000 1.146 123 F HN 0.306 nan 8.300 nan 0.000 0.442 124 K N 1.966 122.503 120.400 0.229 0.000 2.319 124 K HA 0.361 4.679 4.320 -0.005 0.000 0.265 124 K C -0.068 176.637 176.600 0.174 0.000 1.000 124 K CA -0.545 55.890 56.287 0.247 0.000 0.943 124 K CB 0.695 33.277 32.500 0.138 0.000 0.950 124 K HN 0.701 nan 8.250 nan 0.000 0.485 125 R N 1.909 122.495 120.500 0.143 0.000 2.474 125 R HA 0.242 4.580 4.340 -0.005 0.000 0.295 125 R C -0.823 175.516 176.300 0.064 0.000 0.980 125 R CA -0.789 55.362 56.100 0.084 0.000 0.934 125 R CB 0.703 31.035 30.300 0.053 0.000 1.101 125 R HN 0.571 nan 8.270 nan 0.000 0.469 126 R N 1.523 122.050 120.500 0.045 0.000 2.679 126 R HA 0.168 4.505 4.340 -0.005 0.000 0.268 126 R C -0.821 175.496 176.300 0.029 0.000 1.044 126 R CA -0.267 55.853 56.100 0.034 0.000 1.105 126 R CB 0.034 30.348 30.300 0.024 0.000 0.989 126 R HN 0.848 nan 8.270 nan 0.000 0.447 138 P HA 0.612 nan 4.420 nan 0.000 0.264 138 P C -0.167 177.100 177.300 -0.054 0.000 1.179 138 P CA 0.519 63.614 63.100 -0.009 0.000 0.763 138 P CB 0.692 32.429 31.700 0.062 0.000 0.806 139 A N 1.509 124.246 122.820 -0.139 0.000 2.590 139 A HA 0.460 4.777 4.320 -0.005 0.000 0.294 139 A C -1.387 176.108 177.584 -0.147 0.000 1.046 139 A CA -0.976 50.982 52.037 -0.132 0.000 0.684 139 A CB 0.172 19.164 19.000 -0.013 0.000 1.279 139 A HN 0.504 nan 8.150 nan 0.000 0.415 151 K N 0.229 120.645 120.400 0.026 0.000 2.385 151 K HA 0.471 4.788 4.320 -0.005 0.000 0.248 151 K C -0.527 175.986 176.600 -0.145 0.000 0.955 151 K CA -0.733 55.530 56.287 -0.040 0.000 0.816 151 K CB 1.972 34.432 32.500 -0.066 0.000 1.250 151 K HN -0.049 nan 8.250 nan 0.000 0.434 152 T N 1.605 115.986 114.554 -0.288 0.000 2.806 152 T HA 0.284 4.631 4.350 -0.005 0.000 0.290 152 T C -0.113 174.253 174.700 -0.556 0.000 0.966 152 T CA -0.181 61.513 62.100 -0.677 0.000 1.060 152 T CB 0.717 69.257 68.868 -0.545 0.000 0.927 152 T HN 0.308 nan 8.240 nan 0.000 0.485 153 T N 3.724 117.785 114.554 -0.823 0.000 2.795 153 T HA 0.538 4.885 4.350 -0.005 0.000 0.282 153 T C -0.665 173.284 174.700 -1.253 0.000 0.980 153 T CA -0.400 61.115 62.100 -0.976 0.000 1.012 153 T CB 0.231 68.350 68.868 -1.248 0.000 0.936 153 T HN 0.317 nan 8.240 nan 0.000 0.457 154 F N 2.438 121.586 119.950 -1.336 0.000 2.426 154 F HA 0.477 5.002 4.527 -0.003 0.000 0.348 154 F C -0.173 175.020 175.800 -1.011 0.000 1.124 154 F CA -1.261 56.009 58.000 -1.217 0.000 1.008 154 F CB 1.116 38.985 39.000 -1.886 0.000 1.139 154 F HN 0.397 nan 8.300 nan 0.000 0.452 155 W N 5.221 126.343 121.300 -0.297 0.000 2.587 155 W HA 0.565 5.223 4.660 -0.003 0.000 0.324 155 W C -0.738 175.739 176.519 -0.070 0.000 1.040 155 W CA -0.858 56.399 57.345 -0.146 0.000 1.222 155 W CB 1.945 31.352 29.460 -0.087 0.000 1.381 155 W HN 0.242 nan 8.180 nan 0.000 0.483 156 I N 3.715 124.428 120.570 0.239 0.000 2.330 156 I HA 0.227 4.394 4.170 -0.005 0.000 0.289 156 I C -0.600 175.702 176.117 0.308 0.000 1.001 156 I CA -0.646 60.821 61.300 0.279 0.000 1.193 156 I CB 0.753 38.937 38.000 0.306 0.000 1.345 156 I HN 0.152 nan 8.210 nan 0.000 0.461 157 F N 6.032 126.074 119.950 0.153 0.000 2.443 157 F HA 0.380 4.904 4.527 -0.005 0.000 0.335 157 F C -0.116 175.752 175.800 0.115 0.000 1.104 157 F CA -0.429 57.623 58.000 0.086 0.000 1.013 157 F CB 1.196 40.182 39.000 -0.024 0.000 1.136 157 F HN 0.361 nan 8.300 nan 0.000 0.470 158 D N 3.017 123.151 120.400 -0.443 0.000 2.381 158 D HA 0.151 4.788 4.640 -0.005 0.000 0.235 158 D C 0.856 177.040 176.300 -0.193 0.000 1.068 158 D CA -0.233 53.664 54.000 -0.172 0.000 0.832 158 D CB 1.625 42.333 40.800 -0.154 0.000 1.101 158 D HN 0.649 nan 8.370 nan 0.000 0.515 159 T N 0.613 115.261 114.554 0.156 0.000 2.995 159 T HA -0.075 4.272 4.350 -0.005 0.000 0.269 159 T C 1.392 176.165 174.700 0.122 0.000 1.091 159 T CA 0.842 63.093 62.100 0.251 0.000 1.128 159 T CB 0.068 69.156 68.868 0.366 0.000 0.891 159 T HN 0.476 nan 8.240 nan 0.000 0.492 160 E N 0.965 121.202 120.200 0.062 0.000 2.008 160 E HA -0.074 4.273 4.350 -0.005 0.000 0.191 160 E C 2.391 178.988 176.600 -0.004 0.000 0.986 160 E CA 0.976 57.395 56.400 0.033 0.000 0.807 160 E CB -0.284 29.432 29.700 0.027 0.000 0.766 160 E HN 0.482 nan 8.360 nan 0.000 0.450 161 S N -0.150 115.520 115.700 -0.050 0.000 2.423 161 S HA -0.188 4.279 4.470 -0.005 0.000 0.231 161 S C 0.533 175.065 174.600 -0.113 0.000 1.014 161 S CA 1.482 59.635 58.200 -0.078 0.000 0.965 161 S CB -0.164 62.975 63.200 -0.101 0.000 0.785 161 S HN 0.421 nan 8.310 nan 0.000 0.495 162 E N 0.639 120.733 120.200 -0.177 0.000 2.596 162 E HA -0.163 4.184 4.350 -0.005 0.000 0.272 162 E C -0.247 176.202 176.600 -0.252 0.000 1.039 162 E CA 1.103 57.438 56.400 -0.108 0.000 0.804 162 E CB -1.494 28.228 29.700 0.036 0.000 1.373 162 E HN 0.909 nan 8.360 nan 0.000 0.404 163 E N -2.530 117.230 120.200 -0.733 0.000 2.454 163 E HA 0.518 4.865 4.350 -0.005 0.000 0.279 163 E C -0.739 175.416 176.600 -0.742 0.000 1.029 163 E CA -0.967 55.115 56.400 -0.529 0.000 0.831 163 E CB 1.119 30.719 29.700 -0.167 0.000 1.405 163 E HN -0.044 nan 8.360 nan 0.000 0.463 164 V N 2.286 122.116 119.914 -0.140 0.000 2.508 164 V HA 0.068 4.186 4.120 -0.005 0.000 0.281 164 V C 1.156 177.270 176.094 0.033 0.000 1.041 164 V CA 0.246 62.586 62.300 0.067 0.000 1.016 164 V CB 0.259 32.242 31.823 0.265 0.000 0.984 164 V HN 0.686 nan 8.190 nan 0.000 0.478 165 I N 0.274 120.880 120.570 0.059 0.000 3.939 165 I HA 0.485 4.652 4.170 -0.005 0.000 0.313 165 I C 0.480 176.695 176.117 0.164 0.000 1.274 165 I CA 0.387 61.738 61.300 0.084 0.000 1.301 165 I CB 0.493 38.533 38.000 0.066 0.000 1.105 165 I HN 0.408 nan 8.210 nan 0.000 0.427 166 E N 1.984 122.313 120.200 0.215 0.000 2.356 166 E HA 0.516 4.863 4.350 -0.005 0.000 0.275 166 E C -1.405 175.310 176.600 0.191 0.000 0.904 166 E CA -0.378 56.187 56.400 0.274 0.000 0.757 166 E CB 3.130 33.087 29.700 0.428 0.000 1.232 166 E HN 0.300 nan 8.360 nan 0.000 0.442 167 E N 2.384 122.676 120.200 0.154 0.000 2.311 167 E HA 0.464 4.812 4.350 -0.005 0.000 0.281 167 E C -1.644 174.951 176.600 -0.008 0.000 0.905 167 E CA -0.507 55.852 56.400 -0.068 0.000 0.778 167 E CB 0.971 30.643 29.700 -0.046 0.000 1.240 167 E HN 0.376 nan 8.360 nan 0.000 0.410 168 F N 0.669 120.423 119.950 -0.328 0.000 2.662 168 F HA 0.656 5.181 4.527 -0.003 0.000 0.312 168 F C -1.050 174.582 175.800 -0.280 0.000 1.113 168 F CA -0.975 56.856 58.000 -0.281 0.000 0.951 168 F CB 1.358 40.161 39.000 -0.328 0.000 1.344 168 F HN 0.232 nan 8.300 nan 0.000 0.462 169 E N 1.669 121.863 120.200 -0.010 0.000 2.212 169 E HA 0.516 4.863 4.350 -0.005 0.000 0.268 169 E C -1.090 175.536 176.600 0.042 0.000 0.902 169 E CA -1.287 55.069 56.400 -0.073 0.000 0.779 169 E CB 2.228 31.873 29.700 -0.092 0.000 1.172 169 E HN 0.354 nan 8.360 nan 0.000 0.409 170 K N 1.482 121.912 120.400 0.050 0.000 2.395 170 K HA 0.525 4.842 4.320 -0.005 0.000 0.245 170 K C -2.653 173.966 176.600 0.032 0.000 1.017 170 K CA -2.441 53.884 56.287 0.063 0.000 0.852 170 K CB 1.054 33.636 32.500 0.137 0.000 1.311 170 K HN 0.236 nan 8.250 nan 0.000 0.452 171 P HA 0.077 nan 4.420 nan 0.000 0.269 171 P C -0.278 177.022 177.300 0.001 0.000 1.217 171 P CA -0.199 62.911 63.100 0.017 0.000 0.783 171 P CB 0.464 32.188 31.700 0.041 0.000 0.898 172 R N 1.629 122.074 120.500 -0.092 0.000 2.697 172 R HA -0.034 4.304 4.340 -0.005 0.000 0.265 172 R C -0.084 176.079 176.300 -0.228 0.000 1.009 172 R CA 0.361 56.289 56.100 -0.287 0.000 1.099 172 R CB -0.649 29.269 30.300 -0.637 0.000 0.965 172 R HN 0.468 nan 8.270 nan 0.000 0.428 173 F N -0.467 119.628 119.950 0.242 0.000 2.884 173 F HA -0.289 4.235 4.527 -0.005 0.000 0.294 173 F C 0.283 176.227 175.800 0.239 0.000 0.723 173 F CA 0.759 58.891 58.000 0.219 0.000 1.294 173 F CB -2.333 36.771 39.000 0.172 0.000 1.551 173 F HN 0.357 nan 8.300 nan 0.000 0.363 174 S N 0.109 115.984 115.700 0.292 0.000 2.614 174 S HA 0.756 5.223 4.470 -0.005 0.000 0.265 174 S C 0.477 175.205 174.600 0.212 0.000 1.303 174 S CA 0.066 58.464 58.200 0.330 0.000 1.000 174 S CB 1.921 65.337 63.200 0.360 0.000 0.935 174 S HN 0.577 nan 8.310 nan 0.000 0.551 175 S N -0.453 115.413 115.700 0.276 0.000 2.638 175 S HA 0.909 5.376 4.470 -0.005 0.000 0.274 175 S C -0.612 174.183 174.600 0.325 0.000 1.157 175 S CA -0.711 57.569 58.200 0.133 0.000 0.826 175 S CB 1.671 64.885 63.200 0.023 0.000 1.139 175 S HN 1.077 nan 8.310 nan 0.000 0.474 176 G N 0.025 108.968 108.800 0.238 0.000 2.720 176 G HA2 0.683 4.641 3.960 -0.005 0.000 0.295 176 G HA3 0.683 4.641 3.960 -0.005 0.000 0.295 176 G C -1.275 173.702 174.900 0.129 0.000 1.437 176 G CA -0.651 44.627 45.100 0.297 0.000 0.886 176 G HN 1.513 nan 8.290 nan 0.000 0.509 177 I N -2.917 117.728 120.570 0.126 0.000 2.969 177 I HA 0.700 4.867 4.170 -0.005 0.000 0.307 177 I C -1.069 175.139 176.117 0.150 0.000 1.149 177 I CA -1.744 59.630 61.300 0.124 0.000 1.008 177 I CB 2.138 40.255 38.000 0.195 0.000 1.232 177 I HN 0.526 nan 8.210 nan 0.000 0.435 178 W N 1.904 123.342 121.300 0.230 0.000 2.190 178 W HA 0.319 4.976 4.660 -0.005 0.000 0.330 178 W C -0.121 176.577 176.519 0.298 0.000 1.299 178 W CA 0.385 57.877 57.345 0.246 0.000 1.215 178 W CB 0.364 29.951 29.460 0.211 0.000 1.147 178 W HN 0.521 nan 8.180 nan 0.000 0.563 179 H N 4.064 123.420 119.070 0.477 0.000 2.854 179 H HA 0.333 4.886 4.556 -0.005 0.000 0.275 179 H C 0.606 176.121 175.328 0.312 0.000 1.198 179 H CA -0.777 55.474 56.048 0.338 0.000 1.489 179 H CB -0.216 29.714 29.762 0.280 0.000 1.519 179 H HN 0.572 nan 8.280 nan 0.000 0.503 180 R N 1.413 121.936 120.500 0.038 0.000 3.883 180 R HA -0.250 4.088 4.340 -0.005 0.000 0.407 180 R C -0.001 176.384 176.300 0.142 0.000 0.242 180 R CA 1.982 58.087 56.100 0.008 0.000 1.306 180 R CB -1.188 29.048 30.300 -0.107 0.000 0.973 180 R HN 0.556 nan 8.270 nan 0.000 0.574 181 D N 2.039 122.531 120.400 0.153 0.000 2.339 181 D HA 0.144 4.781 4.640 -0.005 0.000 0.217 181 D C 0.091 176.677 176.300 0.477 0.000 1.050 181 D CA 0.669 54.825 54.000 0.261 0.000 0.856 181 D CB 0.245 41.133 40.800 0.147 0.000 0.922 181 D HN 0.158 nan 8.370 nan 0.000 0.518 182 K N 0.181 120.848 120.400 0.445 0.000 2.168 182 K HA 0.574 4.891 4.320 -0.005 0.000 0.239 182 K C -0.017 176.875 176.600 0.487 0.000 0.999 182 K CA -0.715 55.834 56.287 0.436 0.000 0.900 182 K CB 2.098 34.802 32.500 0.340 0.000 1.111 182 K HN -0.175 nan 8.250 nan 0.000 0.452 183 I N 1.374 122.172 120.570 0.381 0.000 2.406 183 I HA 0.183 4.350 4.170 -0.005 0.000 0.290 183 I C -0.661 175.616 176.117 0.266 0.000 0.999 183 I CA -1.061 60.378 61.300 0.232 0.000 1.124 183 I CB 1.968 40.009 38.000 0.068 0.000 1.289 183 I HN 0.141 nan 8.210 nan 0.000 0.441 184 V N 7.246 127.309 119.914 0.249 0.000 2.406 184 V HA 0.321 4.439 4.120 -0.005 0.000 0.272 184 V C -0.031 176.196 176.094 0.222 0.000 1.043 184 V CA -0.506 61.939 62.300 0.243 0.000 0.915 184 V CB 1.539 33.500 31.823 0.230 0.000 0.988 184 V HN 0.396 nan 8.190 nan 0.000 0.466 185 V N 5.517 125.573 119.914 0.237 0.000 2.409 185 V HA 0.447 4.564 4.120 -0.005 0.000 0.291 185 V C -0.202 176.082 176.094 0.317 0.000 1.020 185 V CA -0.915 61.518 62.300 0.221 0.000 0.848 185 V CB 1.855 33.712 31.823 0.056 0.000 0.990 185 V HN 0.839 nan 8.190 nan 0.000 0.430 186 N N 3.865 122.750 118.700 0.309 0.000 2.422 186 N HA 0.523 5.260 4.740 -0.005 0.000 0.266 186 N C -0.836 174.962 175.510 0.480 0.000 1.007 186 N CA -0.211 53.048 53.050 0.349 0.000 0.941 186 N CB 2.344 40.905 38.487 0.123 0.000 1.115 186 N HN 0.391 nan 8.380 nan 0.000 0.492 187 V N 3.591 123.853 119.914 0.580 0.000 2.540 187 V HA 0.377 4.494 4.120 -0.005 0.000 0.302 187 V C -2.248 174.130 176.094 0.473 0.000 1.035 187 V CA -2.025 60.575 62.300 0.499 0.000 0.873 187 V CB 2.242 34.303 31.823 0.397 0.000 0.992 187 V HN 0.466 nan 8.190 nan 0.000 0.428 188 P HA 0.078 nan 4.420 nan 0.000 0.267 188 P C -0.603 176.679 177.300 -0.029 0.000 1.205 188 P CA 0.098 63.064 63.100 -0.223 0.000 0.765 188 P CB 0.096 31.663 31.700 -0.221 0.000 0.828 189 H N 2.814 121.803 119.070 -0.135 0.000 3.008 189 H HA 0.186 4.739 4.556 -0.005 0.000 0.268 189 H C 1.575 176.883 175.328 -0.033 0.000 1.323 189 H CA -0.131 55.905 56.048 -0.021 0.000 1.401 189 H CB 0.034 29.806 29.762 0.016 0.000 1.556 189 H HN 0.174 nan 8.280 nan 0.000 0.502 190 R N 3.072 123.473 120.500 -0.165 0.000 2.119 190 R HA -0.206 4.131 4.340 -0.005 0.000 0.246 190 R C 0.315 176.570 176.300 -0.074 0.000 1.146 190 R CA 1.452 57.491 56.100 -0.101 0.000 0.962 190 R CB -0.291 29.948 30.300 -0.102 0.000 0.863 190 R HN 0.958 nan 8.270 nan 0.000 0.442 191 E N -0.326 119.751 120.200 -0.205 0.000 3.349 191 E HA -0.255 4.093 4.350 -0.005 0.000 0.331 191 E C -0.257 176.330 176.600 -0.022 0.000 1.001 191 E CA 1.405 57.742 56.400 -0.104 0.000 1.060 191 E CB -0.066 29.658 29.700 0.040 0.000 1.186 191 E HN 0.481 nan 8.360 nan 0.000 0.466 192 I N 1.481 122.041 120.570 -0.018 0.000 3.850 192 I HA 0.162 4.329 4.170 -0.005 0.000 0.333 192 I C 0.456 176.572 176.117 -0.000 0.000 1.511 192 I CA -0.148 61.145 61.300 -0.011 0.000 1.199 192 I CB -0.300 37.690 38.000 -0.017 0.000 1.217 192 I HN 0.389 nan 8.210 nan 0.000 0.423 193 I N 1.604 122.181 120.570 0.011 0.000 3.736 193 I HA 0.222 4.390 4.170 -0.005 0.000 0.338 193 I C -1.684 174.442 176.117 0.015 0.000 1.558 193 I CA -1.335 59.971 61.300 0.011 0.000 1.147 193 I CB -0.639 37.366 38.000 0.010 0.000 1.275 193 I HN 0.094 nan 8.210 nan 0.000 0.454 194 P HA -0.179 nan 4.420 nan 0.000 0.268 194 P C -0.320 176.993 177.300 0.022 0.000 1.134 194 P CA 0.979 64.089 63.100 0.016 0.000 0.749 194 P CB 0.243 31.943 31.700 -0.000 0.000 0.731 195 Q N 2.053 121.877 119.800 0.040 0.000 2.685 195 Q HA 0.363 4.700 4.340 -0.005 0.000 0.301 195 Q C -2.077 173.974 176.000 0.085 0.000 0.924 195 Q CA -0.705 55.126 55.803 0.045 0.000 0.755 195 Q CB 1.095 29.897 28.738 0.105 0.000 1.470 195 Q HN 0.554 nan 8.270 nan 0.000 0.434 196 Y N 1.029 121.198 120.300 -0.219 0.000 2.542 196 Y HA 0.543 5.090 4.550 -0.005 0.000 0.316 196 Y C -2.017 173.568 175.900 -0.525 0.000 1.107 196 Y CA -0.621 57.319 58.100 -0.266 0.000 1.233 196 Y CB 0.626 38.950 38.460 -0.226 0.000 1.111 196 Y HN 0.441 nan 8.280 nan 0.000 0.613 197 F N 2.294 122.095 119.950 -0.248 0.000 2.540 197 F HA 0.489 5.012 4.527 -0.005 0.000 0.317 197 F C -0.278 175.211 175.800 -0.518 0.000 1.104 197 F CA -1.407 56.269 58.000 -0.540 0.000 0.913 197 F CB 1.794 40.503 39.000 -0.484 0.000 1.170 197 F HN 0.047 nan 8.300 nan 0.000 0.450 198 K N 2.960 123.153 120.400 -0.345 0.000 2.322 198 K HA 0.449 4.766 4.320 -0.005 0.000 0.283 198 K C -1.272 175.003 176.600 -0.542 0.000 1.042 198 K CA -0.023 56.086 56.287 -0.296 0.000 0.958 198 K CB 0.694 33.111 32.500 -0.138 0.000 0.984 198 K HN 0.370 nan 8.250 nan 0.000 0.473 199 F N 1.364 121.139 119.950 -0.292 0.000 2.579 199 F HA 0.473 4.998 4.527 -0.004 0.000 0.324 199 F C -0.563 174.927 175.800 -0.517 0.000 1.058 199 F CA -0.623 57.223 58.000 -0.257 0.000 0.944 199 F CB 1.313 40.219 39.000 -0.156 0.000 1.245 199 F HN 0.446 nan 8.300 nan 0.000 0.477 200 W N 0.684 122.105 121.300 0.202 0.000 2.936 200 W HA 0.482 5.139 4.660 -0.005 0.000 0.338 200 W C -1.212 175.378 176.519 0.118 0.000 1.121 200 W CA -0.640 56.805 57.345 0.167 0.000 1.209 200 W CB 1.181 30.719 29.460 0.131 0.000 1.420 200 W HN 0.198 nan 8.180 nan 0.000 0.516 201 D N 2.062 122.698 120.400 0.394 0.000 2.163 201 D HA 0.550 5.187 4.640 -0.005 0.000 0.248 201 D C -0.598 175.829 176.300 0.210 0.000 1.035 201 D CA -0.310 53.814 54.000 0.207 0.000 0.872 201 D CB 1.809 42.721 40.800 0.187 0.000 1.183 201 D HN 0.179 nan 8.370 nan 0.000 0.445 202 I N 2.140 122.737 120.570 0.046 0.000 2.447 202 I HA 0.272 4.439 4.170 -0.005 0.000 0.287 202 I C -0.859 175.214 176.117 -0.073 0.000 1.023 202 I CA -0.798 60.594 61.300 0.153 0.000 1.083 202 I CB 0.994 39.194 38.000 0.333 0.000 1.245 202 I HN 0.174 nan 8.210 nan 0.000 0.434 203 Y N 5.604 126.003 120.300 0.164 0.000 2.567 203 Y HA 0.641 5.188 4.550 -0.006 0.000 0.333 203 Y C -0.204 175.773 175.900 0.127 0.000 1.106 203 Y CA -0.888 57.278 58.100 0.110 0.000 1.157 203 Y CB 1.978 40.490 38.460 0.086 0.000 1.277 203 Y HN 0.393 nan 8.280 nan 0.000 0.490 204 I N 1.047 121.783 120.570 0.276 0.000 2.433 204 I HA 0.382 4.549 4.170 -0.005 0.000 0.292 204 I C -1.744 174.510 176.117 0.229 0.000 1.001 204 I CA -0.676 60.772 61.300 0.247 0.000 1.119 204 I CB 1.182 39.304 38.000 0.203 0.000 1.289 204 I HN 0.752 nan 8.210 nan 0.000 0.438 205 W N 8.027 129.334 121.300 0.012 0.000 2.702 205 W HA 0.609 5.266 4.660 -0.004 0.000 0.331 205 W C -1.224 175.270 176.519 -0.041 0.000 1.049 205 W CA -0.267 57.010 57.345 -0.114 0.000 1.230 205 W CB 1.272 30.543 29.460 -0.315 0.000 1.408 205 W HN 0.446 nan 8.180 nan 0.000 0.492 206 E N 4.116 124.031 120.200 -0.476 0.000 2.354 206 E HA 0.132 4.479 4.350 -0.005 0.000 0.283 206 E C -0.902 175.243 176.600 -0.759 0.000 0.938 206 E CA -0.479 55.709 56.400 -0.353 0.000 0.777 206 E CB 1.478 31.143 29.700 -0.058 0.000 1.222 206 E HN 0.501 nan 8.360 nan 0.000 0.423 207 D N 3.169 123.221 120.400 -0.579 0.000 2.708 207 D HA -0.216 4.422 4.640 -0.005 0.000 0.236 207 D C 0.663 176.618 176.300 -0.575 0.000 1.146 207 D CA 2.572 56.341 54.000 -0.386 0.000 0.662 207 D CB -1.121 39.565 40.800 -0.190 0.000 1.059 207 D HN 0.978 nan 8.370 nan 0.000 0.428 208 G N -0.705 107.430 108.800 -1.107 0.000 2.179 208 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.260 208 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.260 208 G C 0.352 174.821 174.900 -0.718 0.000 0.977 208 G CA 0.734 45.446 45.100 -0.646 0.000 0.641 208 G HN 0.651 nan 8.290 nan 0.000 0.533 209 K N 0.453 120.292 120.400 -0.935 0.000 2.328 209 K HA 0.687 5.004 4.320 -0.005 0.000 0.246 209 K C -0.059 176.123 176.600 -0.696 0.000 0.955 209 K CA -0.541 55.386 56.287 -0.599 0.000 0.817 209 K CB 1.945 34.230 32.500 -0.358 0.000 1.208 209 K HN 0.498 nan 8.250 nan 0.000 0.432 210 E N 0.653 120.636 120.200 -0.361 0.000 2.429 210 E HA 0.405 4.752 4.350 -0.005 0.000 0.276 210 E C -1.408 175.188 176.600 -0.007 0.000 0.953 210 E CA -0.918 55.380 56.400 -0.170 0.000 0.787 210 E CB 2.390 32.040 29.700 -0.082 0.000 1.307 210 E HN 0.517 nan 8.360 nan 0.000 0.458 211 E N 1.044 121.311 120.200 0.113 0.000 2.292 211 E HA 0.256 4.603 4.350 -0.005 0.000 0.272 211 E C -1.527 175.175 176.600 0.170 0.000 0.881 211 E CA -0.895 55.571 56.400 0.111 0.000 0.754 211 E CB 2.137 31.860 29.700 0.039 0.000 1.201 211 E HN 0.419 nan 8.360 nan 0.000 0.425 212 K N 3.878 124.320 120.400 0.071 0.000 2.276 212 K HA 0.190 4.507 4.320 -0.005 0.000 0.283 212 K C 0.588 177.050 176.600 -0.231 0.000 1.044 212 K CA 0.260 56.414 56.287 -0.221 0.000 0.944 212 K CB 0.661 32.989 32.500 -0.286 0.000 1.012 212 K HN 0.592 nan 8.250 nan 0.000 0.472 213 M N 2.834 122.249 119.600 -0.308 0.000 2.552 213 M HA 0.195 4.672 4.480 -0.005 0.000 0.264 213 M C -0.573 175.181 176.300 -0.909 0.000 1.159 213 M CA 0.456 55.429 55.300 -0.544 0.000 1.176 213 M CB 0.494 32.815 32.600 -0.466 0.000 1.327 213 M HN 0.411 nan 8.290 nan 0.000 0.481 214 F N 0.020 119.859 119.950 -0.185 0.000 2.569 214 F HA 0.397 4.922 4.527 -0.004 0.000 0.312 214 F C -0.360 175.329 175.800 -0.187 0.000 1.109 214 F CA -1.354 56.548 58.000 -0.164 0.000 0.919 214 F CB 1.391 40.325 39.000 -0.111 0.000 1.211 214 F HN -0.213 nan 8.300 nan 0.000 0.446 215 E N 3.196 123.399 120.200 0.006 0.000 2.145 215 E HA 0.322 4.669 4.350 -0.005 0.000 0.270 215 E C -0.493 176.018 176.600 -0.148 0.000 0.906 215 E CA -0.761 55.596 56.400 -0.071 0.000 0.761 215 E CB 1.104 30.754 29.700 -0.083 0.000 1.116 215 E HN 0.474 nan 8.360 nan 0.000 0.408 216 K N 2.795 123.054 120.400 -0.235 0.000 4.040 216 K HA -0.152 4.165 4.320 -0.005 0.000 0.279 216 K C -0.899 175.589 176.600 -0.186 0.000 0.890 216 K CA 0.752 56.771 56.287 -0.447 0.000 0.782 216 K CB -1.478 30.476 32.500 -0.910 0.000 1.613 216 K HN 0.407 nan 8.250 nan 0.000 0.440 217 V N -0.487 119.387 119.914 -0.067 0.000 2.769 217 V HA 0.524 4.641 4.120 -0.005 0.000 0.312 217 V C 0.852 176.850 176.094 -0.160 0.000 1.058 217 V CA -0.011 62.098 62.300 -0.319 0.000 0.952 217 V CB 1.978 33.196 31.823 -1.008 0.000 1.019 217 V HN 0.364 nan 8.190 nan 0.000 0.445 218 S N 1.828 117.323 115.700 -0.343 0.000 2.677 218 S HA 0.468 4.935 4.470 -0.005 0.000 0.246 218 S C -0.195 174.342 174.600 -0.105 0.000 1.005 218 S CA -0.402 57.645 58.200 -0.255 0.000 1.062 218 S CB -1.321 61.637 63.200 -0.403 0.000 0.778 218 S HN 1.103 nan 8.310 nan 0.000 0.461 219 F N -1.133 118.830 119.950 0.022 0.000 2.664 219 F HA 0.856 5.380 4.527 -0.004 0.000 0.317 219 F C -1.028 174.635 175.800 -0.229 0.000 1.108 219 F CA -2.339 55.548 58.000 -0.188 0.000 0.957 219 F CB 0.545 39.327 39.000 -0.364 0.000 1.365 219 F HN 0.088 nan 8.300 nan 0.000 0.475 220 Y N -0.717 119.537 120.300 -0.076 0.000 2.597 220 Y HA 0.880 5.427 4.550 -0.005 0.000 0.340 220 Y C -0.897 174.974 175.900 -0.048 0.000 1.097 220 Y CA -2.349 55.602 58.100 -0.249 0.000 1.037 220 Y CB 1.000 38.927 38.460 -0.887 0.000 1.305 220 Y HN 0.986 nan 8.280 nan 0.000 0.463 221 A N 1.430 124.335 122.820 0.142 0.000 2.409 221 A HA 0.507 4.825 4.320 -0.005 0.000 0.267 221 A C 0.696 178.364 177.584 0.140 0.000 1.127 221 A CA 0.135 52.239 52.037 0.112 0.000 0.795 221 A CB 0.079 19.174 19.000 0.159 0.000 1.061 221 A HN 1.514 nan 8.150 nan 0.000 0.502 222 V N -1.065 118.895 119.914 0.077 0.000 3.635 222 V HA 0.368 4.485 4.120 -0.005 0.000 0.266 222 V C 0.189 176.348 176.094 0.108 0.000 1.316 222 V CA 0.819 63.168 62.300 0.082 0.000 1.060 222 V CB -0.114 31.701 31.823 -0.013 0.000 0.820 222 V HN 0.736 nan 8.190 nan 0.000 0.447 223 D N -0.991 119.487 120.400 0.130 0.000 2.694 223 D HA 0.591 5.229 4.640 -0.005 0.000 0.260 223 D C -1.465 174.952 176.300 0.196 0.000 1.250 223 D CA 0.278 54.379 54.000 0.169 0.000 0.763 223 D CB 2.246 43.145 40.800 0.164 0.000 1.311 223 D HN 0.217 nan 8.370 nan 0.000 0.420 224 S N -0.169 115.676 115.700 0.243 0.000 2.541 224 S HA 0.464 4.931 4.470 -0.005 0.000 0.271 224 S C -1.018 173.746 174.600 0.274 0.000 1.133 224 S CA -0.523 57.850 58.200 0.289 0.000 0.876 224 S CB 1.212 64.673 63.200 0.436 0.000 1.105 224 S HN 0.408 nan 8.310 nan 0.000 0.470 225 D N 1.732 122.286 120.400 0.256 0.000 2.368 225 D HA 0.323 4.960 4.640 -0.005 0.000 0.218 225 D C 1.318 177.724 176.300 0.178 0.000 1.112 225 D CA 0.570 54.696 54.000 0.209 0.000 0.834 225 D CB -0.060 40.858 40.800 0.196 0.000 0.953 225 D HN 1.102 nan 8.370 nan 0.000 0.505 226 G N -0.138 108.785 108.800 0.206 0.000 2.234 226 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.235 226 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.235 226 G C 0.999 175.936 174.900 0.062 0.000 0.997 226 G CA 0.336 45.469 45.100 0.055 0.000 0.623 226 G HN 0.333 nan 8.290 nan 0.000 0.514 227 E N -0.327 120.008 120.200 0.224 0.000 2.905 227 E HA 0.197 4.544 4.350 -0.005 0.000 0.197 227 E C 1.168 177.924 176.600 0.259 0.000 1.016 227 E CA 0.227 56.758 56.400 0.218 0.000 1.307 227 E CB 0.365 30.139 29.700 0.123 0.000 1.255 227 E HN 0.496 nan 8.360 nan 0.000 0.527 228 R N 0.818 121.441 120.500 0.205 0.000 2.428 228 R HA 0.558 4.895 4.340 -0.005 0.000 0.294 228 R C -0.091 176.305 176.300 0.160 0.000 1.000 228 R CA -0.266 55.917 56.100 0.139 0.000 0.960 228 R CB 1.561 31.936 30.300 0.125 0.000 1.076 228 R HN -0.027 nan 8.270 nan 0.000 0.475 229 I N 3.291 123.926 120.570 0.109 0.000 2.354 229 I HA 0.209 4.376 4.170 -0.005 0.000 0.292 229 I C -0.806 175.368 176.117 0.095 0.000 0.989 229 I CA -0.990 60.376 61.300 0.110 0.000 1.188 229 I CB 1.587 39.650 38.000 0.104 0.000 1.342 229 I HN 0.271 nan 8.210 nan 0.000 0.457 230 L N 8.243 129.518 121.223 0.085 0.000 2.275 230 L HA 0.545 4.882 4.340 -0.005 0.000 0.288 230 L C -0.955 175.912 176.870 -0.005 0.000 1.046 230 L CA 0.052 54.913 54.840 0.035 0.000 0.805 230 L CB 0.777 42.881 42.059 0.075 0.000 1.193 230 L HN 0.418 nan 8.230 nan 0.000 0.426 231 L N 5.547 126.719 121.223 -0.085 0.000 2.346 231 L HA 0.488 4.825 4.340 -0.005 0.000 0.274 231 L C -1.315 175.502 176.870 -0.089 0.000 1.007 231 L CA -0.736 54.012 54.840 -0.152 0.000 0.818 231 L CB 1.714 43.510 42.059 -0.438 0.000 1.284 231 L HN 0.533 nan 8.230 nan 0.000 0.424 232 Y N 1.281 121.364 120.300 -0.361 0.000 2.376 232 Y HA 0.796 5.343 4.550 -0.005 0.000 0.340 232 Y C 0.145 175.805 175.900 -0.400 0.000 0.965 232 Y CA 0.056 57.921 58.100 -0.391 0.000 1.078 232 Y CB 1.914 40.056 38.460 -0.531 0.000 1.193 232 Y HN 0.695 nan 8.280 nan 0.000 0.452 233 G N 4.477 113.031 108.800 -0.410 0.000 2.398 233 G HA2 0.170 4.127 3.960 -0.005 0.000 0.251 233 G HA3 0.170 4.127 3.960 -0.005 0.000 0.251 233 G C -1.914 172.934 174.900 -0.087 0.000 1.277 233 G CA -1.156 43.821 45.100 -0.205 0.000 0.927 233 G HN 0.470 nan 8.290 nan 0.000 0.477 234 K N 1.138 121.497 120.400 -0.070 0.000 2.203 234 K HA 0.574 4.891 4.320 -0.005 0.000 0.251 234 K C -2.609 173.914 176.600 -0.129 0.000 0.944 234 K CA -1.761 54.440 56.287 -0.144 0.000 0.829 234 K CB 2.306 34.641 32.500 -0.276 0.000 1.125 234 K HN 0.183 nan 8.250 nan 0.000 0.430 235 P HA -0.150 nan 4.420 nan 0.000 0.264 235 P C -0.474 176.737 177.300 -0.149 0.000 1.179 235 P CA 0.292 63.321 63.100 -0.118 0.000 0.763 235 P CB 0.409 31.991 31.700 -0.198 0.000 0.806 236 E N 3.879 124.022 120.200 -0.096 0.000 2.437 236 E HA 0.010 4.357 4.350 -0.005 0.000 0.263 236 E C 0.076 176.658 176.600 -0.031 0.000 1.030 236 E CA 0.022 56.394 56.400 -0.047 0.000 0.934 236 E CB 0.224 29.915 29.700 -0.015 0.000 0.943 236 E HN 0.547 nan 8.360 nan 0.000 0.444 237 K N 1.644 122.038 120.400 -0.010 0.000 4.594 237 K HA -0.167 4.150 4.320 -0.005 0.000 0.887 237 K C 0.043 176.635 176.600 -0.013 0.000 2.502 237 K CA 0.603 56.895 56.287 0.009 0.000 1.440 237 K CB -0.653 31.865 32.500 0.030 0.000 2.620 237 K HN 0.469 nan 8.250 nan 0.000 0.217 238 K N -0.417 119.997 120.400 0.023 0.000 2.059 238 K HA -0.209 4.108 4.320 -0.005 0.000 0.212 238 K C 1.059 177.654 176.600 -0.007 0.000 1.050 238 K CA 2.203 58.504 56.287 0.022 0.000 0.927 238 K CB -0.504 32.033 32.500 0.061 0.000 0.714 238 K HN 0.464 nan 8.250 nan 0.000 0.447 239 Y N 0.774 121.015 120.300 -0.098 0.000 2.526 239 Y HA -0.058 4.489 4.550 -0.005 0.000 0.330 239 Y C 1.187 176.987 175.900 -0.166 0.000 1.156 239 Y CA 0.518 58.550 58.100 -0.113 0.000 1.419 239 Y CB 0.385 38.804 38.460 -0.069 0.000 1.250 239 Y HN 0.046 nan 8.280 nan 0.000 0.540 240 M N 1.985 121.231 119.600 -0.591 0.000 1.728 240 M HA -0.046 4.431 4.480 -0.005 0.000 0.337 240 M C 1.433 177.416 176.300 -0.528 0.000 0.845 240 M CA 0.301 55.231 55.300 -0.616 0.000 1.132 240 M CB 0.341 32.550 32.600 -0.652 0.000 2.233 240 M HN 0.466 nan 8.290 nan 0.000 0.808 241 S N 0.963 116.437 115.700 -0.377 0.000 2.343 241 S HA -0.107 4.360 4.470 -0.005 0.000 0.212 241 S C 1.591 176.067 174.600 -0.206 0.000 1.033 241 S CA 1.664 59.732 58.200 -0.220 0.000 1.004 241 S CB -0.240 62.921 63.200 -0.065 0.000 0.977 241 S HN 0.458 nan 8.310 nan 0.000 0.427 242 E N 0.509 120.565 120.200 -0.239 0.000 2.028 242 E HA -0.127 4.220 4.350 -0.005 0.000 0.191 242 E C -0.044 176.343 176.600 -0.355 0.000 0.988 242 E CA 0.850 57.033 56.400 -0.363 0.000 0.799 242 E CB 0.072 29.395 29.700 -0.628 0.000 0.755 242 E HN 0.431 nan 8.360 nan 0.000 0.447 243 H N 0.337 119.324 119.070 -0.137 0.000 2.499 243 H HA 0.274 4.827 4.556 -0.005 0.000 0.340 243 H C -0.193 174.994 175.328 -0.234 0.000 1.148 243 H CA -0.797 55.153 56.048 -0.163 0.000 1.215 243 H CB 0.933 30.610 29.762 -0.142 0.000 1.529 243 H HN 0.109 nan 8.280 nan 0.000 0.510 244 N N 1.901 120.514 118.700 -0.144 0.000 2.444 244 N HA 0.091 4.828 4.740 -0.005 0.000 0.255 244 N C 0.297 175.543 175.510 -0.441 0.000 1.255 244 N CA 0.046 52.849 53.050 -0.412 0.000 0.933 244 N CB 1.193 39.184 38.487 -0.827 0.000 1.143 244 N HN 0.402 nan 8.380 nan 0.000 0.453 245 K N 0.854 120.943 120.400 -0.519 0.000 2.378 245 K HA 0.559 4.876 4.320 -0.005 0.000 0.244 245 K C -0.521 175.665 176.600 -0.689 0.000 1.039 245 K CA -0.665 55.280 56.287 -0.570 0.000 0.863 245 K CB 1.481 33.618 32.500 -0.605 0.000 1.326 245 K HN 0.333 nan 8.250 nan 0.000 0.460 246 L N 1.487 122.205 121.223 -0.841 0.000 2.346 246 L HA 0.516 4.853 4.340 -0.005 0.000 0.276 246 L C -1.164 175.097 176.870 -1.015 0.000 1.006 246 L CA -0.899 53.521 54.840 -0.699 0.000 0.817 246 L CB 0.948 42.671 42.059 -0.559 0.000 1.272 246 L HN 0.473 nan 8.230 nan 0.000 0.421 247 Y N 2.500 122.551 120.300 -0.416 0.000 2.553 247 Y HA 0.598 5.145 4.550 -0.004 0.000 0.347 247 Y C -0.332 175.358 175.900 -0.351 0.000 1.019 247 Y CA -0.745 57.090 58.100 -0.441 0.000 1.032 247 Y CB 2.072 40.169 38.460 -0.605 0.000 1.284 247 Y HN 0.283 nan 8.280 nan 0.000 0.466 248 I N 2.505 122.999 120.570 -0.127 0.000 2.406 248 I HA 0.209 4.376 4.170 -0.005 0.000 0.290 248 I C -1.391 174.753 176.117 0.045 0.000 0.999 248 I CA -1.003 60.263 61.300 -0.056 0.000 1.124 248 I CB 1.489 39.446 38.000 -0.072 0.000 1.289 248 I HN 0.527 nan 8.210 nan 0.000 0.441 249 Y N 6.590 126.861 120.300 -0.048 0.000 2.335 249 Y HA 0.247 4.795 4.550 -0.005 0.000 0.339 249 Y C 0.473 176.414 175.900 0.069 0.000 0.987 249 Y CA -1.224 56.894 58.100 0.030 0.000 1.140 249 Y CB 0.801 39.325 38.460 0.107 0.000 1.173 249 Y HN 0.635 nan 8.280 nan 0.000 0.486 250 D N 2.406 122.563 120.400 -0.405 0.000 2.431 250 D HA 0.219 4.856 4.640 -0.005 0.000 0.213 250 D C 1.464 177.480 176.300 -0.473 0.000 1.130 250 D CA 0.429 54.237 54.000 -0.321 0.000 0.834 250 D CB 0.195 40.935 40.800 -0.100 0.000 0.985 250 D HN 0.857 nan 8.370 nan 0.000 0.504 251 G N 0.560 108.714 108.800 -1.077 0.000 2.194 251 G HA2 -0.326 3.632 3.960 -0.005 0.000 0.236 251 G HA3 -0.326 3.632 3.960 -0.005 0.000 0.236 251 G C 1.008 175.821 174.900 -0.144 0.000 0.987 251 G CA 0.484 45.238 45.100 -0.577 0.000 0.635 251 G HN 0.448 nan 8.290 nan 0.000 0.520 252 K N -0.557 119.802 120.400 -0.068 0.000 2.418 252 K HA 0.350 4.667 4.320 -0.005 0.000 0.208 252 K C 0.592 177.331 176.600 0.231 0.000 1.261 252 K CA 0.270 56.618 56.287 0.102 0.000 0.874 252 K CB 0.887 33.415 32.500 0.047 0.000 1.451 252 K HN 0.340 nan 8.250 nan 0.000 0.466 253 E N 0.741 121.085 120.200 0.238 0.000 2.408 253 E HA 0.293 4.640 4.350 -0.005 0.000 0.275 253 E C -1.496 175.287 176.600 0.305 0.000 0.935 253 E CA -0.663 55.890 56.400 0.254 0.000 0.775 253 E CB 3.179 32.962 29.700 0.138 0.000 1.277 253 E HN -0.196 nan 8.360 nan 0.000 0.455 254 V N 2.616 122.660 119.914 0.217 0.000 2.408 254 V HA 0.229 4.347 4.120 -0.005 0.000 0.267 254 V C -0.305 175.802 176.094 0.021 0.000 1.047 254 V CA 0.057 62.391 62.300 0.057 0.000 0.937 254 V CB 0.604 32.305 31.823 -0.204 0.000 0.999 254 V HN 0.587 nan 8.190 nan 0.000 0.472 255 M N 4.408 124.024 119.600 0.027 0.000 2.243 255 M HA 0.608 5.085 4.480 -0.005 0.000 0.324 255 M C 0.385 176.672 176.300 -0.021 0.000 1.031 255 M CA 0.050 55.361 55.300 0.018 0.000 0.949 255 M CB 1.795 34.398 32.600 0.004 0.000 1.615 255 M HN 0.678 nan 8.290 nan 0.000 0.430 256 G N 3.304 112.101 108.800 -0.004 0.000 2.467 256 G HA2 0.499 4.456 3.960 -0.005 0.000 0.257 256 G HA3 0.499 4.456 3.960 -0.005 0.000 0.257 256 G C 0.493 175.143 174.900 -0.417 0.000 1.227 256 G CA -0.489 44.429 45.100 -0.305 0.000 0.835 256 G HN 0.986 nan 8.290 nan 0.000 0.556 257 I N -1.352 118.824 120.570 -0.657 0.000 4.227 257 I HA 0.422 4.589 4.170 -0.005 0.000 0.334 257 I C 0.510 176.257 176.117 -0.616 0.000 1.341 257 I CA 0.100 60.938 61.300 -0.769 0.000 1.123 257 I CB 0.331 37.477 38.000 -1.424 0.000 1.097 257 I HN 0.289 nan 8.210 nan 0.000 0.399 258 L N 1.050 121.934 121.223 -0.565 0.000 3.289 258 L HA 0.355 4.692 4.340 -0.005 0.000 0.291 258 L C 0.515 177.207 176.870 -0.297 0.000 1.279 258 L CA -0.110 54.479 54.840 -0.418 0.000 1.025 258 L CB 0.258 42.019 42.059 -0.497 0.000 1.413 258 L HN -0.022 nan 8.230 nan 0.000 0.593 259 D N 0.952 121.201 120.400 -0.252 0.000 2.218 259 D HA -0.153 4.485 4.640 -0.005 0.000 0.204 259 D C 1.318 177.589 176.300 -0.050 0.000 0.976 259 D CA 1.288 55.207 54.000 -0.136 0.000 0.853 259 D CB 0.336 41.093 40.800 -0.072 0.000 0.939 259 D HN 0.294 nan 8.370 nan 0.000 0.481 260 E N -0.436 119.729 120.200 -0.059 0.000 2.463 260 E HA 0.120 4.468 4.350 -0.005 0.000 0.193 260 E C -0.375 176.207 176.600 -0.030 0.000 1.041 260 E CA -0.044 56.343 56.400 -0.023 0.000 0.879 260 E CB 0.840 30.530 29.700 -0.017 0.000 0.997 260 E HN -0.034 nan 8.360 nan 0.000 0.478 261 V N 1.762 121.640 119.914 -0.060 0.000 2.357 261 V HA 0.157 4.274 4.120 -0.005 0.000 0.284 261 V C -0.434 175.638 176.094 -0.037 0.000 1.018 261 V CA -0.900 61.363 62.300 -0.061 0.000 0.841 261 V CB 1.542 33.301 31.823 -0.107 0.000 0.991 261 V HN -0.024 nan 8.190 nan 0.000 0.437 262 D N 5.579 125.984 120.400 0.008 0.000 2.631 262 D HA 0.272 4.909 4.640 -0.005 0.000 0.227 262 D C 0.086 176.419 176.300 0.055 0.000 1.146 262 D CA -0.156 53.893 54.000 0.082 0.000 1.009 262 D CB -0.005 40.855 40.800 0.099 0.000 1.057 262 D HN 0.312 nan 8.370 nan 0.000 0.509 263 R N 0.562 120.999 120.500 -0.104 0.000 2.740 263 R HA 0.577 4.915 4.340 -0.005 0.000 0.273 263 R C 0.176 176.043 176.300 -0.722 0.000 0.998 263 R CA -0.987 54.912 56.100 -0.334 0.000 0.900 263 R CB 1.353 31.580 30.300 -0.122 0.000 1.223 263 R HN 0.261 nan 8.270 nan 0.000 0.466 264 G N 0.542 108.750 108.800 -0.988 0.000 2.442 264 G HA2 0.364 4.321 3.960 -0.005 0.000 0.249 264 G HA3 0.364 4.321 3.960 -0.005 0.000 0.249 264 G C -0.388 174.478 174.900 -0.057 0.000 1.263 264 G CA -0.270 44.473 45.100 -0.596 0.000 0.846 264 G HN 0.195 nan 8.290 nan 0.000 0.555 265 V N 2.144 122.075 119.914 0.028 0.000 2.472 265 V HA 0.613 4.730 4.120 -0.005 0.000 0.290 265 V C 1.168 177.505 176.094 0.404 0.000 1.037 265 V CA 0.289 62.738 62.300 0.247 0.000 0.908 265 V CB 1.231 33.152 31.823 0.163 0.000 0.985 265 V HN 0.939 nan 8.190 nan 0.000 0.454 266 G N 2.699 111.812 108.800 0.521 0.000 3.199 266 G HA2 0.153 4.110 3.960 -0.005 0.000 0.184 266 G HA3 0.153 4.110 3.960 -0.005 0.000 0.184 266 G C 0.099 175.191 174.900 0.319 0.000 1.974 266 G CA -0.070 45.328 45.100 0.496 0.000 0.885 266 G HN 0.602 nan 8.290 nan 0.000 0.575 267 Q N 0.060 120.054 119.800 0.323 0.000 2.260 267 Q HA 0.555 4.892 4.340 -0.005 0.000 0.242 267 Q C -0.960 175.320 176.000 0.466 0.000 0.932 267 Q CA -0.543 55.419 55.803 0.265 0.000 0.891 267 Q CB 1.396 30.265 28.738 0.218 0.000 1.222 267 Q HN 0.537 nan 8.270 nan 0.000 0.453 268 A N 3.174 126.199 122.820 0.342 0.000 2.520 268 A HA 0.684 5.002 4.320 -0.005 0.000 0.298 268 A C -1.576 176.220 177.584 0.353 0.000 1.051 268 A CA -0.748 51.566 52.037 0.462 0.000 0.690 268 A CB 1.719 20.909 19.000 0.316 0.000 1.281 268 A HN 0.731 nan 8.150 nan 0.000 0.402 269 K N 0.771 121.459 120.400 0.480 0.000 2.508 269 K HA 0.667 4.984 4.320 -0.005 0.000 0.260 269 K C -1.617 175.240 176.600 0.430 0.000 0.949 269 K CA -0.501 56.001 56.287 0.358 0.000 0.834 269 K CB 3.021 35.693 32.500 0.287 0.000 1.365 269 K HN 0.645 nan 8.250 nan 0.000 0.437 270 I N 1.694 122.465 120.570 0.336 0.000 2.465 270 I HA 0.386 4.553 4.170 -0.005 0.000 0.291 270 I C -1.544 174.769 176.117 0.328 0.000 1.014 270 I CA -0.451 61.059 61.300 0.351 0.000 1.093 270 I CB 1.175 39.329 38.000 0.257 0.000 1.267 270 I HN 0.541 nan 8.210 nan 0.000 0.431 271 K N 6.195 126.830 120.400 0.392 0.000 2.565 271 K HA 0.311 4.628 4.320 -0.005 0.000 0.249 271 K C -0.999 175.780 176.600 0.298 0.000 0.958 271 K CA -0.396 56.075 56.287 0.307 0.000 0.806 271 K CB 1.056 33.708 32.500 0.253 0.000 1.194 271 K HN 0.606 nan 8.250 nan 0.000 0.434 272 D N 3.665 124.191 120.400 0.211 0.000 2.708 272 D HA -0.191 4.447 4.640 -0.005 0.000 0.236 272 D C 0.707 177.112 176.300 0.175 0.000 1.146 272 D CA 2.077 56.180 54.000 0.172 0.000 0.662 272 D CB -1.203 39.693 40.800 0.159 0.000 1.059 272 D HN 1.101 nan 8.370 nan 0.000 0.428 273 G N -0.871 108.046 108.800 0.195 0.000 2.189 273 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.267 273 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.267 273 G C 0.315 175.358 174.900 0.238 0.000 0.975 273 G CA 0.913 46.132 45.100 0.198 0.000 0.644 273 G HN 0.513 nan 8.290 nan 0.000 0.537 274 K N -0.137 120.409 120.400 0.244 0.000 2.138 274 K HA 0.647 4.964 4.320 -0.005 0.000 0.263 274 K C -0.295 176.467 176.600 0.270 0.000 0.965 274 K CA -0.812 55.593 56.287 0.197 0.000 0.868 274 K CB 2.727 35.253 32.500 0.044 0.000 1.083 274 K HN 0.014 nan 8.250 nan 0.000 0.443 275 V N 3.678 123.763 119.914 0.285 0.000 2.417 275 V HA 0.294 4.411 4.120 -0.005 0.000 0.291 275 V C -1.173 175.100 176.094 0.298 0.000 1.024 275 V CA -0.810 61.704 62.300 0.357 0.000 0.861 275 V CB 0.553 32.548 31.823 0.288 0.000 0.985 275 V HN 0.570 nan 8.190 nan 0.000 0.436 276 Y N 6.003 126.547 120.300 0.407 0.000 2.352 276 Y HA 0.775 5.322 4.550 -0.005 0.000 0.339 276 Y C -0.148 175.955 175.900 0.338 0.000 0.992 276 Y CA -0.931 57.317 58.100 0.247 0.000 1.100 276 Y CB 1.601 40.197 38.460 0.226 0.000 1.192 276 Y HN 0.676 nan 8.280 nan 0.000 0.458 277 F N -1.342 118.628 119.950 0.033 0.000 2.693 277 F HA 0.715 5.239 4.527 -0.004 0.000 0.309 277 F C -1.153 174.634 175.800 -0.022 0.000 1.129 277 F CA -1.165 56.886 58.000 0.085 0.000 0.948 277 F CB 1.128 40.207 39.000 0.131 0.000 1.315 277 F HN 0.186 nan 8.300 nan 0.000 0.447 278 T N 2.998 117.667 114.554 0.192 0.000 2.867 278 T HA 0.693 5.040 4.350 -0.005 0.000 0.282 278 T C -1.297 173.586 174.700 0.305 0.000 1.000 278 T CA -0.354 61.803 62.100 0.095 0.000 1.042 278 T CB 1.200 70.135 68.868 0.111 0.000 0.973 278 T HN 0.532 nan 8.240 nan 0.000 0.465 279 L N 3.104 124.467 121.223 0.234 0.000 2.362 279 L HA 0.593 4.930 4.340 -0.005 0.000 0.271 279 L C -1.046 175.918 176.870 0.157 0.000 1.002 279 L CA -0.657 54.347 54.840 0.274 0.000 0.818 279 L CB 1.340 43.546 42.059 0.245 0.000 1.298 279 L HN 0.564 nan 8.230 nan 0.000 0.420 280 F N 2.406 122.372 119.950 0.025 0.000 2.390 280 F HA 0.419 4.943 4.527 -0.005 0.000 0.361 280 F C 0.300 176.090 175.800 -0.017 0.000 1.124 280 F CA -0.380 57.621 58.000 0.002 0.000 1.149 280 F CB 0.585 39.569 39.000 -0.027 0.000 1.160 280 F HN 0.358 nan 8.300 nan 0.000 0.501 281 E N 3.288 123.555 120.200 0.110 0.000 2.316 281 E HA 0.183 4.530 4.350 -0.005 0.000 0.254 281 E C -0.639 175.989 176.600 0.047 0.000 0.902 281 E CA -0.606 55.837 56.400 0.072 0.000 0.801 281 E CB 1.220 30.959 29.700 0.065 0.000 1.270 281 E HN 0.457 nan 8.360 nan 0.000 0.414 282 E N 1.450 121.680 120.200 0.049 0.000 2.297 282 E HA -0.292 4.056 4.350 -0.005 0.000 0.228 282 E C 0.687 177.298 176.600 0.018 0.000 1.213 282 E CA 1.121 57.539 56.400 0.030 0.000 0.712 282 E CB -1.407 28.304 29.700 0.019 0.000 1.202 282 E HN 1.142 nan 8.360 nan 0.000 0.376 283 G N -1.337 107.475 108.800 0.020 0.000 2.195 283 G HA2 -0.317 3.641 3.960 -0.005 0.000 0.246 283 G HA3 -0.317 3.641 3.960 -0.005 0.000 0.246 283 G C 0.362 175.251 174.900 -0.019 0.000 0.984 283 G CA 0.436 45.527 45.100 -0.014 0.000 0.633 283 G HN 0.427 nan 8.290 nan 0.000 0.525 284 S N -1.171 114.532 115.700 0.005 0.000 2.664 284 S HA 0.754 5.221 4.470 -0.005 0.000 0.304 284 S C -0.210 174.356 174.600 -0.057 0.000 1.099 284 S CA -0.386 57.833 58.200 0.031 0.000 1.003 284 S CB 2.620 65.809 63.200 -0.018 0.000 1.092 284 S HN 0.802 nan 8.310 nan 0.000 0.525 285 V N 3.248 123.142 119.914 -0.034 0.000 2.409 285 V HA 0.450 4.568 4.120 -0.005 0.000 0.290 285 V C -0.730 175.312 176.094 -0.087 0.000 1.017 285 V CA -0.857 61.302 62.300 -0.235 0.000 0.841 285 V CB 1.255 32.809 31.823 -0.450 0.000 1.003 285 V HN 0.727 nan 8.190 nan 0.000 0.426 286 N N 3.747 122.377 118.700 -0.117 0.000 2.384 286 N HA 0.573 5.310 4.740 -0.005 0.000 0.301 286 N C -1.056 174.209 175.510 -0.409 0.000 1.133 286 N CA -0.536 52.381 53.050 -0.222 0.000 0.853 286 N CB 2.951 41.286 38.487 -0.254 0.000 1.241 286 N HN 0.510 nan 8.380 nan 0.000 0.502 287 L N 2.242 123.056 121.223 -0.682 0.000 2.295 287 L HA 0.447 4.784 4.340 -0.005 0.000 0.285 287 L C -1.194 175.058 176.870 -1.030 0.000 1.035 287 L CA -0.533 53.829 54.840 -0.797 0.000 0.806 287 L CB 0.462 41.988 42.059 -0.888 0.000 1.214 287 L HN 0.516 nan 8.230 nan 0.000 0.426 288 Y N 3.961 123.745 120.300 -0.859 0.000 2.633 288 Y HA 0.526 5.073 4.550 -0.005 0.000 0.339 288 Y C -0.235 175.200 175.900 -0.774 0.000 1.045 288 Y CA -0.648 56.945 58.100 -0.845 0.000 1.098 288 Y CB 2.324 40.154 38.460 -1.049 0.000 1.296 288 Y HN 0.365 nan 8.280 nan 0.000 0.494 289 I N 0.750 121.146 120.570 -0.291 0.000 2.545 289 I HA 0.359 4.526 4.170 -0.005 0.000 0.292 289 I C -1.889 174.275 176.117 0.078 0.000 1.040 289 I CA -0.910 60.244 61.300 -0.243 0.000 1.068 289 I CB 1.587 39.349 38.000 -0.396 0.000 1.251 289 I HN 0.818 nan 8.210 nan 0.000 0.424 290 W N 8.218 129.535 121.300 0.028 0.000 2.529 290 W HA 0.438 5.095 4.660 -0.005 0.000 0.321 290 W C -0.711 175.792 176.519 -0.027 0.000 1.047 290 W CA -0.305 57.082 57.345 0.070 0.000 1.216 290 W CB 1.156 30.697 29.460 0.135 0.000 1.357 290 W HN 0.525 nan 8.180 nan 0.000 0.489 291 D N 3.202 123.089 120.400 -0.856 0.000 2.712 291 D HA 0.252 4.890 4.640 -0.005 0.000 0.300 291 D C 1.028 176.637 176.300 -1.151 0.000 1.521 291 D CA 0.185 53.685 54.000 -0.833 0.000 0.790 291 D CB 0.253 40.837 40.800 -0.361 0.000 1.155 291 D HN 0.783 nan 8.370 nan 0.000 0.456 292 G N 0.780 108.343 108.800 -2.063 0.000 2.352 292 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.204 292 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.204 292 G C -0.034 174.529 174.900 -0.560 0.000 1.004 292 G CA 0.156 44.654 45.100 -1.003 0.000 0.648 292 G HN 0.714 nan 8.290 nan 0.000 0.491 293 E N -0.106 119.737 120.200 -0.594 0.000 2.408 293 E HA 0.711 5.058 4.350 -0.005 0.000 0.275 293 E C -0.992 175.529 176.600 -0.131 0.000 0.935 293 E CA -1.299 54.972 56.400 -0.214 0.000 0.775 293 E CB 1.775 31.405 29.700 -0.116 0.000 1.277 293 E HN 0.233 nan 8.360 nan 0.000 0.455 294 I N 1.639 122.255 120.570 0.077 0.000 2.342 294 I HA 0.301 4.468 4.170 -0.005 0.000 0.291 294 I C -0.213 175.956 176.117 0.087 0.000 1.010 294 I CA -0.474 60.918 61.300 0.153 0.000 1.308 294 I CB 0.895 38.988 38.000 0.155 0.000 1.400 294 I HN 0.351 nan 8.210 nan 0.000 0.488 295 K N 7.550 128.005 120.400 0.093 0.000 2.422 295 K HA 0.499 4.816 4.320 -0.005 0.000 0.251 295 K C -2.664 173.970 176.600 0.056 0.000 0.933 295 K CA -1.791 54.538 56.287 0.069 0.000 0.798 295 K CB 2.171 34.678 32.500 0.012 0.000 1.238 295 K HN 0.253 nan 8.250 nan 0.000 0.428 296 P HA 0.147 nan 4.420 nan 0.000 0.275 296 P C -0.125 176.873 177.300 -0.505 0.000 1.227 296 P CA -0.076 62.806 63.100 -0.363 0.000 0.781 296 P CB 1.025 32.557 31.700 -0.279 0.000 0.906 297 I N 1.492 121.576 120.570 -0.810 0.000 2.899 297 I HA 0.140 4.307 4.170 -0.005 0.000 0.257 297 I C 0.954 176.465 176.117 -1.011 0.000 1.115 297 I CA 0.549 61.115 61.300 -1.223 0.000 1.451 297 I CB 0.106 37.352 38.000 -1.255 0.000 1.251 297 I HN 0.312 nan 8.210 nan 0.000 0.456 298 A N 1.772 124.086 122.820 -0.843 0.000 2.702 298 A HA 0.461 4.778 4.320 -0.005 0.000 0.305 298 A C -0.549 176.806 177.584 -0.382 0.000 1.213 298 A CA -0.374 51.302 52.037 -0.602 0.000 0.745 298 A CB 0.436 18.854 19.000 -0.969 0.000 1.161 298 A HN 0.116 nan 8.150 nan 0.000 0.445 299 K N 2.059 122.289 120.400 -0.284 0.000 2.323 299 K HA 0.731 5.048 4.320 -0.005 0.000 0.259 299 K C 0.114 176.505 176.600 -0.348 0.000 0.947 299 K CA 0.087 56.183 56.287 -0.318 0.000 0.819 299 K CB 1.657 33.947 32.500 -0.350 0.000 1.109 299 K HN 1.099 nan 8.250 nan 0.000 0.429 300 G N 2.264 110.645 108.800 -0.698 0.000 2.325 300 G HA2 0.136 4.094 3.960 -0.005 0.000 0.295 300 G HA3 0.136 4.094 3.960 -0.005 0.000 0.295 300 G C -1.471 173.005 174.900 -0.706 0.000 1.274 300 G CA -1.010 43.697 45.100 -0.654 0.000 0.857 300 G HN 0.505 nan 8.290 nan 0.000 0.499 301 R N 1.719 121.982 120.500 -0.394 0.000 3.266 301 R HA 0.330 4.668 4.340 -0.005 0.000 0.224 301 R C 0.083 176.334 176.300 -0.081 0.000 1.525 301 R CA -0.009 55.985 56.100 -0.176 0.000 1.364 301 R CB -0.660 29.607 30.300 -0.056 0.000 1.276 301 R HN 0.770 nan 8.270 nan 0.000 0.660 302 H N -0.971 118.122 119.070 0.039 0.000 2.902 302 H HA 0.360 4.913 4.556 -0.005 0.000 0.297 302 H C -1.515 173.918 175.328 0.175 0.000 1.406 302 H CA -1.423 54.599 56.048 -0.043 0.000 1.134 302 H CB 0.951 30.575 29.762 -0.230 0.000 1.833 302 H HN 0.361 nan 8.280 nan 0.000 0.527 303 W N 0.942 122.297 121.300 0.091 0.000 2.781 303 W HA 0.634 5.292 4.660 -0.005 0.000 0.333 303 W C -1.488 174.955 176.519 -0.128 0.000 1.047 303 W CA -1.290 56.033 57.345 -0.037 0.000 1.236 303 W CB 1.050 30.457 29.460 -0.087 0.000 1.394 303 W HN 0.273 nan 8.180 nan 0.000 0.466 304 I N 4.893 125.429 120.570 -0.057 0.000 2.452 304 I HA 0.125 4.293 4.170 -0.005 0.000 0.287 304 I C 0.150 176.307 176.117 0.067 0.000 1.079 304 I CA -0.649 60.583 61.300 -0.113 0.000 1.387 304 I CB 0.674 38.525 38.000 -0.249 0.000 1.404 304 I HN 0.707 nan 8.210 nan 0.000 0.522 305 M N 5.621 125.320 119.600 0.166 0.000 2.986 305 M HA 0.417 4.894 4.480 -0.005 0.000 0.241 305 M C 0.336 176.882 176.300 0.410 0.000 1.191 305 M CA -0.236 55.207 55.300 0.237 0.000 1.143 305 M CB 0.875 33.667 32.600 0.321 0.000 1.242 305 M HN 0.804 nan 8.290 nan 0.000 0.543 306 G N 2.006 111.014 108.800 0.346 0.000 2.719 306 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.686 306 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.686 306 G C -1.242 173.942 174.900 0.473 0.000 1.201 306 G CA -0.873 44.476 45.100 0.415 0.000 0.768 306 G HN 0.736 nan 8.290 nan 0.000 0.629 307 F N -0.685 119.402 119.950 0.229 0.000 2.745 307 F HA 0.913 5.437 4.527 -0.005 0.000 0.316 307 F C -0.913 174.988 175.800 0.169 0.000 1.155 307 F CA -1.004 57.124 58.000 0.214 0.000 0.937 307 F CB 1.756 40.867 39.000 0.185 0.000 1.361 307 F HN 0.740 nan 8.300 nan 0.000 0.472 308 D N -0.125 120.403 120.400 0.213 0.000 2.599 308 D HA 0.629 5.267 4.640 -0.005 0.000 0.252 308 D C -1.956 174.449 176.300 0.175 0.000 1.232 308 D CA -0.351 53.685 54.000 0.059 0.000 0.819 308 D CB 2.768 43.593 40.800 0.042 0.000 1.401 308 D HN 0.843 nan 8.370 nan 0.000 0.429 309 V N 1.679 121.625 119.914 0.054 0.000 2.777 309 V HA 0.641 4.758 4.120 -0.005 0.000 0.306 309 V C -1.252 174.825 176.094 -0.028 0.000 1.112 309 V CA -0.197 62.074 62.300 -0.047 0.000 0.917 309 V CB 1.946 33.524 31.823 -0.408 0.000 1.018 309 V HN 0.735 nan 8.190 nan 0.000 0.426 310 D N 2.693 123.094 120.400 0.001 0.000 2.906 310 D HA 0.271 4.909 4.640 -0.005 0.000 0.162 310 D C 1.174 177.495 176.300 0.035 0.000 1.360 310 D CA 0.838 54.851 54.000 0.022 0.000 1.565 310 D CB 0.562 41.380 40.800 0.029 0.000 1.429 310 D HN 0.580 nan 8.370 nan 0.000 0.185 311 E N -0.611 119.611 120.200 0.036 0.000 2.216 311 E HA 0.157 4.504 4.350 -0.005 0.000 0.192 311 E C 0.126 176.760 176.600 0.056 0.000 0.988 311 E CA 0.377 56.802 56.400 0.042 0.000 0.834 311 E CB 0.903 30.617 29.700 0.025 0.000 0.772 311 E HN 0.178 nan 8.360 nan 0.000 0.479 312 I N -0.188 120.417 120.570 0.058 0.000 2.892 312 I HA 0.144 4.311 4.170 -0.005 0.000 0.306 312 I C -1.049 175.141 176.117 0.121 0.000 1.078 312 I CA -1.076 60.275 61.300 0.086 0.000 1.032 312 I CB 2.213 40.245 38.000 0.054 0.000 1.229 312 I HN -0.337 nan 8.210 nan 0.000 0.435 313 V N 5.523 125.568 119.914 0.219 0.000 2.481 313 V HA 0.564 4.681 4.120 -0.005 0.000 0.286 313 V C -0.461 175.779 176.094 0.243 0.000 1.042 313 V CA -0.570 61.890 62.300 0.267 0.000 0.928 313 V CB 1.438 33.511 31.823 0.417 0.000 0.986 313 V HN 0.419 nan 8.190 nan 0.000 0.462 314 V N 5.334 125.386 119.914 0.230 0.000 2.735 314 V HA 0.711 4.828 4.120 -0.005 0.000 0.310 314 V C -1.090 175.160 176.094 0.260 0.000 1.061 314 V CA -0.650 61.715 62.300 0.109 0.000 0.913 314 V CB 1.867 33.735 31.823 0.074 0.000 1.005 314 V HN 0.924 nan 8.190 nan 0.000 0.428 315 Y N 1.828 122.240 120.300 0.187 0.000 2.624 315 Y HA 0.767 5.314 4.550 -0.005 0.000 0.334 315 Y C -1.369 174.634 175.900 0.171 0.000 1.155 315 Y CA -1.521 56.694 58.100 0.192 0.000 1.046 315 Y CB 1.252 39.791 38.460 0.131 0.000 1.316 315 Y HN 0.406 nan 8.280 nan 0.000 0.457 316 L N 3.162 124.603 121.223 0.363 0.000 2.292 316 L HA 0.512 4.849 4.340 -0.005 0.000 0.284 316 L C -0.260 176.766 176.870 0.260 0.000 1.065 316 L CA -0.548 54.462 54.840 0.283 0.000 0.806 316 L CB 1.483 43.701 42.059 0.266 0.000 1.175 316 L HN 0.725 nan 8.230 nan 0.000 0.431 317 K N 3.612 124.131 120.400 0.197 0.000 2.463 317 K HA 0.396 4.713 4.320 -0.005 0.000 0.255 317 K C -1.065 175.423 176.600 -0.187 0.000 0.942 317 K CA -0.569 55.646 56.287 -0.119 0.000 0.814 317 K CB 1.844 34.084 32.500 -0.433 0.000 1.122 317 K HN 0.558 nan 8.250 nan 0.000 0.425 318 E N 2.304 122.224 120.200 -0.467 0.000 2.207 318 E HA 0.365 4.712 4.350 -0.005 0.000 0.270 318 E C -1.034 174.919 176.600 -1.079 0.000 0.927 318 E CA -0.649 55.320 56.400 -0.718 0.000 0.799 318 E CB 1.564 30.733 29.700 -0.885 0.000 1.172 318 E HN 0.724 nan 8.360 nan 0.000 0.404 319 T N -0.459 113.611 114.554 -0.806 0.000 2.831 319 T HA 0.586 4.933 4.350 -0.005 0.000 0.287 319 T C 0.959 175.431 174.700 -0.380 0.000 1.070 319 T CA -0.155 61.566 62.100 -0.631 0.000 1.010 319 T CB 1.163 69.889 68.868 -0.236 0.000 1.264 319 T HN 0.406 nan 8.240 nan 0.000 0.532 320 A N 0.633 123.442 122.820 -0.019 0.000 1.978 320 A HA 0.009 4.327 4.320 -0.005 0.000 0.220 320 A C 2.218 179.833 177.584 0.052 0.000 1.170 320 A CA 2.390 54.525 52.037 0.162 0.000 0.636 320 A CB -1.527 17.571 19.000 0.164 0.000 0.810 320 A HN 1.188 nan 8.150 nan 0.000 0.448 321 T N -4.638 109.902 114.554 -0.023 0.000 3.023 321 T HA 0.329 4.676 4.350 -0.005 0.000 0.253 321 T C 0.555 175.195 174.700 -0.100 0.000 1.038 321 T CA -0.364 61.708 62.100 -0.046 0.000 0.962 321 T CB 0.272 69.111 68.868 -0.048 0.000 1.018 321 T HN 0.166 nan 8.240 nan 0.000 0.521 322 R N 1.077 121.500 120.500 -0.129 0.000 2.514 322 R HA 0.499 4.837 4.340 -0.005 0.000 0.296 322 R C -0.644 175.543 176.300 -0.189 0.000 1.012 322 R CA -0.723 55.286 56.100 -0.151 0.000 0.897 322 R CB 1.825 32.066 30.300 -0.098 0.000 1.184 322 R HN 0.285 nan 8.270 nan 0.000 0.440 323 L N 3.538 124.627 121.223 -0.224 0.000 2.499 323 L HA 0.087 4.424 4.340 -0.005 0.000 0.281 323 L C 1.271 178.067 176.870 -0.124 0.000 1.234 323 L CA 0.112 54.835 54.840 -0.196 0.000 0.839 323 L CB 0.271 42.147 42.059 -0.304 0.000 1.104 323 L HN 0.427 nan 8.230 nan 0.000 0.500 324 R N 2.179 122.639 120.500 -0.068 0.000 2.583 324 R HA 0.076 4.413 4.340 -0.005 0.000 0.274 324 R C -0.809 175.495 176.300 0.008 0.000 0.998 324 R CA -0.030 56.065 56.100 -0.007 0.000 1.081 324 R CB 0.311 30.661 30.300 0.082 0.000 0.940 324 R HN 0.470 nan 8.270 nan 0.000 0.413 325 E N 1.828 122.065 120.200 0.062 0.000 2.410 325 E HA 0.298 4.645 4.350 -0.005 0.000 0.269 325 E C -0.893 175.656 176.600 -0.085 0.000 0.937 325 E CA -1.342 55.021 56.400 -0.061 0.000 0.793 325 E CB 1.696 31.293 29.700 -0.172 0.000 1.314 325 E HN 0.389 nan 8.360 nan 0.000 0.447 326 L N 1.161 122.184 121.223 -0.333 0.000 2.326 326 L HA 0.421 4.758 4.340 -0.005 0.000 0.278 326 L C -1.217 175.335 176.870 -0.530 0.000 1.092 326 L CA 0.135 54.776 54.840 -0.332 0.000 0.810 326 L CB 0.100 41.874 42.059 -0.476 0.000 1.153 326 L HN 0.325 nan 8.230 nan 0.000 0.439 327 F N 1.184 120.905 119.950 -0.381 0.000 2.588 327 F HA 0.654 5.178 4.527 -0.005 0.000 0.314 327 F C 0.274 175.723 175.800 -0.586 0.000 1.069 327 F CA -0.583 57.131 58.000 -0.477 0.000 0.931 327 F CB 2.272 40.910 39.000 -0.603 0.000 1.260 327 F HN 0.514 nan 8.300 nan 0.000 0.465 328 T N -2.309 112.148 114.554 -0.161 0.000 2.942 328 T HA 0.639 4.986 4.350 -0.005 0.000 0.289 328 T C -1.721 173.056 174.700 0.129 0.000 1.044 328 T CA -0.768 61.288 62.100 -0.074 0.000 1.023 328 T CB 2.121 70.975 68.868 -0.023 0.000 1.123 328 T HN 0.652 nan 8.240 nan 0.000 0.512 329 W N 2.442 123.755 121.300 0.022 0.000 3.132 329 W HA 0.441 5.098 4.660 -0.005 0.000 0.337 329 W C -1.201 175.371 176.519 0.088 0.000 1.082 329 W CA -0.628 56.783 57.345 0.110 0.000 1.242 329 W CB 1.630 31.249 29.460 0.265 0.000 1.354 329 W HN 0.901 nan 8.180 nan 0.000 0.461 330 D N 3.095 123.213 120.400 -0.471 0.000 2.650 330 D HA 0.346 4.983 4.640 -0.005 0.000 0.265 330 D C 1.182 177.009 176.300 -0.788 0.000 1.339 330 D CA 0.132 53.877 54.000 -0.426 0.000 0.816 330 D CB 0.382 41.055 40.800 -0.212 0.000 1.091 330 D HN 0.776 nan 8.370 nan 0.000 0.483 331 G N 0.107 107.794 108.800 -1.855 0.000 2.278 331 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.210 331 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.210 331 G C -0.013 174.273 174.900 -1.024 0.000 1.000 331 G CA 0.025 44.309 45.100 -1.361 0.000 0.635 331 G HN 0.580 nan 8.290 nan 0.000 0.495 332 E N 0.403 120.008 120.200 -0.992 0.000 2.314 332 E HA 0.606 4.953 4.350 -0.005 0.000 0.272 332 E C -0.651 175.781 176.600 -0.279 0.000 0.884 332 E CA -0.727 55.419 56.400 -0.423 0.000 0.753 332 E CB 1.547 31.114 29.700 -0.222 0.000 1.213 332 E HN 0.263 nan 8.360 nan 0.000 0.432 333 E N 2.735 123.002 120.200 0.112 0.000 2.331 333 E HA 0.263 4.610 4.350 -0.005 0.000 0.272 333 E C -0.966 175.729 176.600 0.158 0.000 1.036 333 E CA -0.321 56.252 56.400 0.288 0.000 0.864 333 E CB 0.693 30.620 29.700 0.377 0.000 1.035 333 E HN 0.299 nan 8.360 nan 0.000 0.408 334 K N 3.415 123.908 120.400 0.154 0.000 2.468 334 K HA 0.161 4.478 4.320 -0.005 0.000 0.252 334 K C -1.042 175.584 176.600 0.043 0.000 0.932 334 K CA -0.761 55.570 56.287 0.074 0.000 0.794 334 K CB 2.126 34.621 32.500 -0.009 0.000 1.241 334 K HN 0.491 nan 8.250 nan 0.000 0.428 335 Q N 3.416 123.177 119.800 -0.065 0.000 2.279 335 Q HA 0.200 4.537 4.340 -0.005 0.000 0.256 335 Q C 0.117 175.889 176.000 -0.380 0.000 0.937 335 Q CA -0.111 55.412 55.803 -0.466 0.000 0.933 335 Q CB 0.756 29.226 28.738 -0.447 0.000 1.189 335 Q HN 0.656 nan 8.270 nan 0.000 0.417 336 L N 2.267 123.214 121.223 -0.461 0.000 2.425 336 L HA 0.161 4.498 4.340 -0.005 0.000 0.215 336 L C 0.871 177.551 176.870 -0.318 0.000 1.065 336 L CA 0.425 55.082 54.840 -0.305 0.000 0.842 336 L CB 0.466 42.381 42.059 -0.239 0.000 1.033 336 L HN 0.680 nan 8.230 nan 0.000 0.474 337 T N -3.280 111.025 114.554 -0.414 0.000 2.908 337 T HA 0.463 4.810 4.350 -0.005 0.000 0.290 337 T C -0.605 173.879 174.700 -0.360 0.000 1.034 337 T CA -0.653 61.208 62.100 -0.399 0.000 1.010 337 T CB 2.264 70.943 68.868 -0.315 0.000 1.068 337 T HN 0.134 nan 8.240 nan 0.000 0.481 338 D N 0.248 120.435 120.400 -0.355 0.000 3.007 338 D HA 0.101 4.738 4.640 -0.005 0.000 0.363 338 D C 0.091 176.316 176.300 -0.126 0.000 1.474 338 D CA -0.562 53.322 54.000 -0.194 0.000 0.767 338 D CB -0.900 39.814 40.800 -0.143 0.000 1.227 338 D HN 0.502 nan 8.370 nan 0.000 0.471 339 Y N 1.340 121.609 120.300 -0.051 0.000 2.114 339 Y HA -0.154 4.394 4.550 -0.005 0.000 0.282 339 Y C 2.011 177.912 175.900 0.003 0.000 1.165 339 Y CA 1.642 59.733 58.100 -0.014 0.000 1.148 339 Y CB -0.351 38.102 38.460 -0.013 0.000 0.972 339 Y HN 0.187 nan 8.280 nan 0.000 0.504 340 N N -0.389 118.400 118.700 0.149 0.000 2.422 340 N HA -0.029 4.709 4.740 -0.005 0.000 0.181 340 N C -0.533 175.035 175.510 0.097 0.000 1.080 340 N CA 0.926 54.050 53.050 0.123 0.000 0.893 340 N CB 0.076 38.581 38.487 0.029 0.000 0.973 340 N HN 0.430 nan 8.380 nan 0.000 0.456 341 D N -0.403 120.035 120.400 0.063 0.000 2.772 341 D HA 0.116 4.753 4.640 -0.005 0.000 0.326 341 D C -1.839 174.512 176.300 0.086 0.000 1.207 341 D CA -1.001 53.045 54.000 0.078 0.000 0.777 341 D CB 1.416 42.249 40.800 0.055 0.000 1.169 341 D HN 0.066 nan 8.370 nan 0.000 0.506 342 P HA -0.036 nan 4.420 nan 0.000 0.225 342 P C 1.118 178.437 177.300 0.032 0.000 1.156 342 P CA 0.617 63.730 63.100 0.022 0.000 0.787 342 P CB 0.778 32.489 31.700 0.019 0.000 0.802 343 I N -2.242 118.372 120.570 0.073 0.000 2.512 343 I HA -0.066 4.101 4.170 -0.005 0.000 0.247 343 I C 2.403 178.570 176.117 0.084 0.000 1.094 343 I CA 0.663 62.002 61.300 0.065 0.000 1.427 343 I CB -0.626 37.420 38.000 0.077 0.000 1.149 343 I HN -0.220 nan 8.210 nan 0.000 0.438 344 F N 2.017 121.966 119.950 -0.001 0.000 2.186 344 F HA -0.155 4.370 4.527 -0.005 0.000 0.299 344 F C 2.419 178.214 175.800 -0.008 0.000 1.090 344 F CA 1.448 59.449 58.000 0.002 0.000 1.307 344 F CB -0.115 38.892 39.000 0.013 0.000 1.019 344 F HN -0.019 nan 8.300 nan 0.000 0.489 345 A N -0.542 122.408 122.820 0.216 0.000 1.843 345 A HA -0.049 4.268 4.320 -0.005 0.000 0.213 345 A C 1.029 178.622 177.584 0.014 0.000 1.202 345 A CA 0.804 52.921 52.037 0.134 0.000 0.607 345 A CB -0.484 18.561 19.000 0.075 0.000 0.847 345 A HN 0.119 nan 8.150 nan 0.000 0.445 346 K N 1.252 121.640 120.400 -0.022 0.000 2.250 346 K HA 0.432 4.749 4.320 -0.005 0.000 0.280 346 K C -0.788 175.779 176.600 -0.056 0.000 1.098 346 K CA -0.147 56.110 56.287 -0.050 0.000 0.916 346 K CB 0.062 32.520 32.500 -0.069 0.000 1.209 346 K HN 0.173 nan 8.250 nan 0.000 0.461 347 L N 0.000 121.185 121.223 -0.063 0.000 2.949 347 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 347 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 347 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 347 L HN 0.000 nan 8.230 nan 0.000 0.502