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 3lf1_1_A DATA FIRST_RESID 4 DATA SEQUENCE YDLSEAVAVV TGGSSGIGLA TVELLLEAGA AVAFCARDGE RLRAAESALR DATA SEQUENCE QRFPGARLFA SVCDVLDALQ VRAFAEACER TLGCASILVN NAGQGRVSTF DATA SEQUENCE AETTDEAWSE ELQLKFFSVI HPVRAFLPQL ESRADAAIVC VNSLLASQPE DATA SEQUENCE PHMVATSAAR AGVKNLVRSM AFEFAPKGVR VNGILIGLVE SGQWRRRFEA DATA SEQUENCE REERELDWAQ WTAQLARNKQ IPLGRLGKPI EAARAILFLA SPLSAYTTGS DATA SEQUENCE HIDVSGGLSR HA 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.909 175.900 0.015 0.000 1.272 4 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 4 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 5 D N 1.942 121.791 120.400 -0.918 0.000 2.427 5 D HA 0.387 5.027 4.640 -0.000 0.000 0.226 5 D C -0.511 175.572 176.300 -0.361 0.000 1.076 5 D CA 0.066 53.670 54.000 -0.659 0.000 0.849 5 D CB 0.348 40.641 40.800 -0.846 0.000 1.052 5 D HN 0.543 nan 8.370 nan 0.000 0.515 6 L N 3.024 124.145 121.223 -0.169 0.000 3.017 6 L HA 0.099 4.439 4.340 -0.000 0.000 0.255 6 L C 1.859 178.682 176.870 -0.078 0.000 1.247 6 L CA -0.143 54.646 54.840 -0.085 0.000 1.038 6 L CB 0.070 42.102 42.059 -0.045 0.000 1.380 6 L HN 0.344 nan 8.230 nan 0.000 0.548 7 S N -1.179 114.463 115.700 -0.098 0.000 2.469 7 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 7 S C 1.243 175.813 174.600 -0.049 0.000 0.998 7 S CA 0.877 59.035 58.200 -0.070 0.000 0.957 7 S CB -0.116 63.041 63.200 -0.072 0.000 0.764 7 S HN 0.574 nan 8.310 nan 0.000 0.514 8 E N 0.799 120.971 120.200 -0.046 0.000 2.498 8 E HA 0.432 4.782 4.350 -0.000 0.000 0.203 8 E C 0.350 176.937 176.600 -0.022 0.000 1.013 8 E CA -0.019 56.364 56.400 -0.028 0.000 0.927 8 E CB 0.661 30.348 29.700 -0.021 0.000 1.012 8 E HN 0.634 nan 8.360 nan 0.000 0.482 9 A N 1.142 123.947 122.820 -0.026 0.000 2.304 9 A HA 0.460 4.780 4.320 -0.000 0.000 0.301 9 A C -0.111 177.460 177.584 -0.021 0.000 1.132 9 A CA -0.399 51.626 52.037 -0.020 0.000 0.819 9 A CB 0.961 19.949 19.000 -0.020 0.000 1.094 9 A HN 0.034 nan 8.150 nan 0.000 0.492 10 V N 1.667 121.570 119.914 -0.019 0.000 2.350 10 V HA 0.598 4.718 4.120 -0.000 0.000 0.285 10 V C 0.305 176.380 176.094 -0.031 0.000 1.014 10 V CA -0.145 62.145 62.300 -0.017 0.000 0.831 10 V CB 0.944 32.760 31.823 -0.011 0.000 1.000 10 V HN 1.138 nan 8.190 nan 0.000 0.433 11 A N 5.204 128.009 122.820 -0.026 0.000 2.318 11 A HA 0.877 5.197 4.320 -0.000 0.000 0.317 11 A C -0.766 176.800 177.584 -0.031 0.000 1.159 11 A CA -0.526 51.487 52.037 -0.040 0.000 0.799 11 A CB 1.513 20.497 19.000 -0.028 0.000 1.194 11 A HN 0.622 nan 8.150 nan 0.000 0.479 12 V N 2.772 122.626 119.914 -0.101 0.000 2.459 12 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 12 V C -0.433 175.649 176.094 -0.020 0.000 1.029 12 V CA -0.522 61.729 62.300 -0.082 0.000 0.874 12 V CB 1.611 33.177 31.823 -0.428 0.000 0.985 12 V HN 0.618 nan 8.190 nan 0.000 0.438 13 V N 3.836 123.817 119.914 0.112 0.000 2.376 13 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 13 V C 0.287 176.463 176.094 0.137 0.000 1.015 13 V CA -0.474 61.881 62.300 0.091 0.000 0.834 13 V CB 1.887 33.744 31.823 0.058 0.000 1.001 13 V HN 1.025 nan 8.190 nan 0.000 0.428 14 T N 0.679 115.289 114.554 0.094 0.000 2.837 14 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 14 T C 1.071 175.803 174.700 0.054 0.000 0.984 14 T CA 0.316 62.464 62.100 0.079 0.000 1.049 14 T CB 1.427 70.362 68.868 0.112 0.000 0.947 14 T HN 1.770 nan 8.240 nan 0.000 0.472 15 G N 1.986 110.808 108.800 0.037 0.000 2.179 15 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.257 15 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.257 15 G C 0.575 175.490 174.900 0.025 0.000 1.010 15 G CA -0.151 44.968 45.100 0.032 0.000 0.736 15 G HN 1.484 nan 8.290 nan 0.000 0.513 16 G N -0.482 108.343 108.800 0.041 0.000 3.717 16 G HA2 0.484 4.444 3.960 -0.000 0.000 0.258 16 G HA3 0.484 4.444 3.960 -0.000 0.000 0.258 16 G C 0.715 175.498 174.900 -0.195 0.000 1.088 16 G CA 1.156 46.222 45.100 -0.057 0.000 1.737 16 G HN 0.915 nan 8.290 nan 0.000 0.648 17 S N -0.259 115.388 115.700 -0.089 0.000 2.651 17 S HA 0.174 4.644 4.470 -0.000 0.000 0.259 17 S C 1.666 176.229 174.600 -0.061 0.000 1.073 17 S CA 0.484 58.624 58.200 -0.100 0.000 1.090 17 S CB 0.001 63.223 63.200 0.036 0.000 1.042 17 S HN 0.612 nan 8.310 nan 0.000 0.581 18 S N 0.503 116.181 115.700 -0.037 0.000 2.634 18 S HA 0.493 4.963 4.470 -0.000 0.000 0.254 18 S C 1.680 176.267 174.600 -0.022 0.000 1.299 18 S CA 0.140 58.329 58.200 -0.017 0.000 0.974 18 S CB -0.325 62.874 63.200 -0.001 0.000 1.001 18 S HN 0.372 nan 8.310 nan 0.000 0.584 19 G N 0.407 109.209 108.800 0.003 0.000 2.586 19 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 19 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 19 G C 1.286 176.189 174.900 0.006 0.000 1.216 19 G CA 1.214 46.321 45.100 0.013 0.000 0.786 19 G HN 0.702 nan 8.290 nan 0.000 0.583 20 I N 1.274 121.854 120.570 0.018 0.000 2.252 20 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 20 I C 3.093 179.203 176.117 -0.012 0.000 1.102 20 I CA 0.950 62.259 61.300 0.015 0.000 1.385 20 I CB -0.511 37.508 38.000 0.030 0.000 1.064 20 I HN 0.291 nan 8.210 nan 0.000 0.414 21 G N 1.053 109.836 108.800 -0.029 0.000 2.418 21 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 21 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 21 G C 1.639 176.463 174.900 -0.126 0.000 1.158 21 G CA 0.564 45.626 45.100 -0.064 0.000 0.771 21 G HN 0.237 nan 8.290 nan 0.000 0.545 22 L N 1.459 122.604 121.223 -0.131 0.000 1.994 22 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 22 L C 3.104 179.916 176.870 -0.097 0.000 1.071 22 L CA 2.266 57.008 54.840 -0.162 0.000 0.745 22 L CB -0.852 41.140 42.059 -0.112 0.000 0.892 22 L HN 0.238 nan 8.230 nan 0.000 0.431 23 A N -1.631 121.162 122.820 -0.045 0.000 1.940 23 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 23 A C 2.256 179.829 177.584 -0.019 0.000 1.176 23 A CA 2.442 54.472 52.037 -0.012 0.000 0.631 23 A CB -1.267 17.738 19.000 0.008 0.000 0.814 23 A HN 0.550 nan 8.150 nan 0.000 0.446 24 T N -0.417 114.115 114.554 -0.036 0.000 2.777 24 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 24 T C 1.867 176.530 174.700 -0.062 0.000 1.040 24 T CA 1.497 63.577 62.100 -0.034 0.000 1.141 24 T CB -0.426 68.425 68.868 -0.029 0.000 0.868 24 T HN 0.177 nan 8.240 nan 0.000 0.444 25 V N 1.683 121.532 119.914 -0.109 0.000 2.343 25 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 25 V C 2.481 178.494 176.094 -0.135 0.000 1.051 25 V CA 1.661 63.878 62.300 -0.138 0.000 1.036 25 V CB -0.653 31.014 31.823 -0.261 0.000 0.654 25 V HN 0.558 nan 8.190 nan 0.000 0.451 26 E N 0.153 120.308 120.200 -0.075 0.000 2.058 26 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 26 E C 2.229 178.794 176.600 -0.059 0.000 0.997 26 E CA 1.414 57.814 56.400 0.001 0.000 0.801 26 E CB -0.237 29.548 29.700 0.141 0.000 0.746 26 E HN 0.505 nan 8.360 nan 0.000 0.450 27 L N 0.564 121.773 121.223 -0.023 0.000 2.093 27 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 27 L C 2.477 179.308 176.870 -0.064 0.000 1.085 27 L CA 0.611 55.446 54.840 -0.009 0.000 0.755 27 L CB -0.342 41.727 42.059 0.017 0.000 0.904 27 L HN 0.168 nan 8.230 nan 0.000 0.435 28 L N -0.395 120.773 121.223 -0.091 0.000 2.042 28 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 28 L C 2.510 179.269 176.870 -0.185 0.000 1.076 28 L CA 1.334 56.112 54.840 -0.104 0.000 0.749 28 L CB -0.381 41.628 42.059 -0.083 0.000 0.893 28 L HN 0.257 nan 8.230 nan 0.000 0.432 29 L N -0.996 120.018 121.223 -0.349 0.000 2.056 29 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 29 L C 2.704 179.249 176.870 -0.542 0.000 1.078 29 L CA 0.833 55.308 54.840 -0.608 0.000 0.749 29 L CB -0.574 40.760 42.059 -1.209 0.000 0.901 29 L HN 0.260 nan 8.230 nan 0.000 0.433 30 E N 0.528 120.500 120.200 -0.380 0.000 2.097 30 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 30 E C 2.114 178.704 176.600 -0.016 0.000 1.000 30 E CA 1.613 58.012 56.400 -0.003 0.000 0.804 30 E CB -0.184 29.574 29.700 0.097 0.000 0.740 30 E HN 0.495 nan 8.360 nan 0.000 0.454 31 A N -0.203 122.582 122.820 -0.060 0.000 2.206 31 A HA 0.243 4.563 4.320 -0.000 0.000 0.211 31 A C 1.668 179.207 177.584 -0.075 0.000 1.158 31 A CA 1.125 53.131 52.037 -0.051 0.000 0.761 31 A CB -0.127 18.850 19.000 -0.038 0.000 0.801 31 A HN 0.309 nan 8.150 nan 0.000 0.473 32 G N -2.024 106.722 108.800 -0.089 0.000 2.132 32 G HA2 0.118 4.077 3.960 -0.000 0.000 0.234 32 G HA3 0.118 4.077 3.960 -0.000 0.000 0.234 32 G C 0.346 175.201 174.900 -0.074 0.000 0.989 32 G CA 0.276 45.331 45.100 -0.075 0.000 0.676 32 G HN 1.527 nan 8.290 nan 0.000 0.522 33 A N -0.074 122.695 122.820 -0.085 0.000 2.371 33 A HA 0.860 5.180 4.320 -0.000 0.000 0.257 33 A C 0.973 178.527 177.584 -0.051 0.000 1.089 33 A CA 0.769 52.770 52.037 -0.061 0.000 0.794 33 A CB 0.633 19.599 19.000 -0.055 0.000 1.029 33 A HN 2.098 nan 8.150 nan 0.000 0.488 34 A N 1.579 124.383 122.820 -0.026 0.000 2.454 34 A HA 0.523 4.843 4.320 -0.000 0.000 0.260 34 A C -0.171 177.424 177.584 0.017 0.000 1.106 34 A CA -0.079 51.958 52.037 -0.001 0.000 0.780 34 A CB -0.162 18.839 19.000 0.001 0.000 1.044 34 A HN 1.091 nan 8.150 nan 0.000 0.498 35 V N 1.875 121.821 119.914 0.054 0.000 2.588 35 V HA 0.710 4.829 4.120 -0.000 0.000 0.304 35 V C 0.354 176.562 176.094 0.190 0.000 1.042 35 V CA -0.194 62.164 62.300 0.098 0.000 0.877 35 V CB 1.589 33.463 31.823 0.086 0.000 0.996 35 V HN 1.242 nan 8.190 nan 0.000 0.425 36 A N 4.674 127.621 122.820 0.211 0.000 2.355 36 A HA 1.066 5.386 4.320 -0.000 0.000 0.324 36 A C -1.027 176.800 177.584 0.406 0.000 1.117 36 A CA -0.500 51.708 52.037 0.285 0.000 0.785 36 A CB 1.448 20.609 19.000 0.268 0.000 1.254 36 A HN 1.348 nan 8.150 nan 0.000 0.453 37 F N -0.448 119.638 119.950 0.226 0.000 2.678 37 F HA 0.672 5.199 4.527 -0.001 0.000 0.308 37 F C -0.691 175.050 175.800 -0.099 0.000 1.118 37 F CA -1.269 56.795 58.000 0.106 0.000 0.959 37 F CB 0.603 39.614 39.000 0.018 0.000 1.305 37 F HN 0.972 nan 8.300 nan 0.000 0.443 38 C N 1.758 120.977 119.300 -0.135 0.000 2.994 38 C HA 1.060 5.520 4.460 -0.000 0.000 0.304 38 C C -0.592 174.330 174.990 -0.114 0.000 1.273 38 C CA -0.033 58.738 59.018 -0.413 0.000 1.537 38 C CB 0.905 28.041 27.740 -1.007 0.000 2.001 38 C HN 1.807 nan 8.230 nan 0.000 0.471 39 A N 1.756 124.508 122.820 -0.113 0.000 2.609 39 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 39 A C 0.405 177.956 177.584 -0.054 0.000 1.096 39 A CA -0.762 51.255 52.037 -0.033 0.000 0.684 39 A CB 1.011 20.036 19.000 0.042 0.000 1.282 39 A HN 0.925 nan 8.150 nan 0.000 0.412 40 R N -0.160 120.325 120.500 -0.026 0.000 2.062 40 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 40 R C -0.277 176.012 176.300 -0.019 0.000 1.128 40 R CA 1.209 57.296 56.100 -0.023 0.000 0.960 40 R CB -0.050 30.246 30.300 -0.007 0.000 0.855 40 R HN 0.766 nan 8.270 nan 0.000 0.432 41 D N 0.046 120.441 120.400 -0.008 0.000 2.338 41 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 41 D C 0.986 177.283 176.300 -0.005 0.000 1.237 41 D CA 0.040 54.038 54.000 -0.005 0.000 0.883 41 D CB 1.326 42.127 40.800 0.002 0.000 1.087 41 D HN 0.197 nan 8.370 nan 0.000 0.485 42 G N 3.746 112.538 108.800 -0.012 0.000 2.443 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 42 G C 1.298 176.197 174.900 -0.002 0.000 1.131 42 G CA 0.277 45.368 45.100 -0.016 0.000 0.775 42 G HN 0.450 nan 8.290 nan 0.000 0.547 43 E N 0.327 120.529 120.200 0.003 0.000 2.028 43 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 43 E C 2.456 179.067 176.600 0.019 0.000 0.984 43 E CA 0.592 56.997 56.400 0.008 0.000 0.800 43 E CB -0.298 29.404 29.700 0.004 0.000 0.758 43 E HN 0.432 nan 8.360 nan 0.000 0.448 44 R N 0.752 121.265 120.500 0.020 0.000 2.096 44 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 44 R C 2.594 178.932 176.300 0.064 0.000 1.127 44 R CA 0.829 56.947 56.100 0.030 0.000 0.968 44 R CB -0.340 29.972 30.300 0.021 0.000 0.861 44 R HN 0.140 nan 8.270 nan 0.000 0.440 45 L N 0.680 121.951 121.223 0.080 0.000 2.012 45 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 45 L C 2.265 179.225 176.870 0.150 0.000 1.073 45 L CA 1.701 56.636 54.840 0.158 0.000 0.748 45 L CB -0.149 41.949 42.059 0.065 0.000 0.891 45 L HN 0.141 nan 8.230 nan 0.000 0.431 46 R N -0.523 120.017 120.500 0.068 0.000 2.148 46 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 46 R C 2.235 178.576 176.300 0.068 0.000 1.088 46 R CA 0.919 57.053 56.100 0.057 0.000 0.985 46 R CB -0.390 29.925 30.300 0.024 0.000 0.880 46 R HN 0.515 nan 8.270 nan 0.000 0.451 47 A N 0.847 123.701 122.820 0.057 0.000 2.067 47 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 47 A C 2.150 179.767 177.584 0.056 0.000 1.158 47 A CA 1.548 53.612 52.037 0.045 0.000 0.661 47 A CB -0.229 18.787 19.000 0.027 0.000 0.801 47 A HN 0.373 nan 8.150 nan 0.000 0.452 48 A N -0.569 122.303 122.820 0.087 0.000 1.924 48 A HA 0.050 4.370 4.320 -0.000 0.000 0.211 48 A C 1.927 179.598 177.584 0.146 0.000 1.198 48 A CA 1.185 53.270 52.037 0.079 0.000 0.657 48 A CB -0.398 18.619 19.000 0.029 0.000 0.852 48 A HN 0.560 nan 8.150 nan 0.000 0.454 49 E N 0.238 120.584 120.200 0.242 0.000 2.118 49 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 49 E C 2.121 178.811 176.600 0.149 0.000 0.992 49 E CA 1.485 58.033 56.400 0.247 0.000 0.804 49 E CB -0.130 29.676 29.700 0.176 0.000 0.741 49 E HN 0.570 nan 8.360 nan 0.000 0.458 50 S N -0.043 115.719 115.700 0.104 0.000 2.354 50 S HA -0.206 4.264 4.470 -0.000 0.000 0.219 50 S C 2.128 176.769 174.600 0.069 0.000 1.035 50 S CA 1.736 59.979 58.200 0.073 0.000 1.037 50 S CB -0.476 62.754 63.200 0.050 0.000 0.956 50 S HN 0.431 nan 8.310 nan 0.000 0.428 51 A N 1.792 124.649 122.820 0.061 0.000 1.933 51 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 51 A C 2.301 179.929 177.584 0.073 0.000 1.175 51 A CA 1.425 53.490 52.037 0.046 0.000 0.628 51 A CB -0.785 18.232 19.000 0.029 0.000 0.814 51 A HN 0.555 nan 8.150 nan 0.000 0.444 52 L N -0.385 120.913 121.223 0.125 0.000 2.017 52 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 52 L C 2.630 179.649 176.870 0.249 0.000 1.073 52 L CA 1.942 56.918 54.840 0.226 0.000 0.745 52 L CB -1.245 40.946 42.059 0.220 0.000 0.894 52 L HN 0.467 nan 8.230 nan 0.000 0.432 53 R N -0.803 119.800 120.500 0.172 0.000 2.148 53 R HA -0.126 4.214 4.340 -0.000 0.000 0.227 53 R C 2.147 178.500 176.300 0.088 0.000 1.103 53 R CA 0.515 56.702 56.100 0.146 0.000 0.983 53 R CB -0.043 30.325 30.300 0.114 0.000 0.874 53 R HN 0.493 nan 8.270 nan 0.000 0.451 54 Q N 0.398 120.228 119.800 0.050 0.000 2.079 54 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 54 Q C 1.992 177.950 176.000 -0.070 0.000 0.974 54 Q CA 1.333 57.134 55.803 -0.004 0.000 0.840 54 Q CB -0.186 28.545 28.738 -0.011 0.000 0.898 54 Q HN 0.326 nan 8.270 nan 0.000 0.430 55 R N -0.675 119.742 120.500 -0.139 0.000 2.127 55 R HA 0.009 4.349 4.340 -0.000 0.000 0.217 55 R C -0.060 175.859 176.300 -0.636 0.000 1.074 55 R CA 0.404 56.239 56.100 -0.442 0.000 0.991 55 R CB 0.395 30.305 30.300 -0.649 0.000 0.895 55 R HN 0.037 nan 8.270 nan 0.000 0.450 56 F N 0.460 120.423 119.950 0.022 0.000 2.449 56 F HA 0.398 4.925 4.527 0.000 0.000 0.344 56 F C -1.900 173.916 175.800 0.027 0.000 1.180 56 F CA -2.539 55.475 58.000 0.024 0.000 1.209 56 F CB 1.818 40.835 39.000 0.028 0.000 1.440 56 F HN -0.078 nan 8.300 nan 0.000 0.526 57 P HA -0.091 nan 4.420 nan 0.000 0.219 57 P C 1.533 178.892 177.300 0.097 0.000 1.146 57 P CA 1.078 64.231 63.100 0.088 0.000 0.808 57 P CB 0.362 32.089 31.700 0.045 0.000 0.779 58 G N -1.454 107.414 108.800 0.114 0.000 3.434 58 G HA2 0.397 4.357 3.960 -0.000 0.000 0.258 58 G HA3 0.397 4.357 3.960 -0.000 0.000 0.258 58 G C 0.290 175.243 174.900 0.088 0.000 1.128 58 G CA 0.065 45.217 45.100 0.086 0.000 0.792 58 G HN 0.370 nan 8.290 nan 0.000 0.539 59 A N 0.595 123.486 122.820 0.119 0.000 2.388 59 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 59 A C 0.371 177.994 177.584 0.065 0.000 1.095 59 A CA -0.506 51.580 52.037 0.081 0.000 0.791 59 A CB 0.387 19.444 19.000 0.096 0.000 1.029 59 A HN 0.372 nan 8.150 nan 0.000 0.489 60 R N 1.683 122.207 120.500 0.040 0.000 2.235 60 R HA 0.406 4.746 4.340 -0.000 0.000 0.338 60 R C -0.845 175.500 176.300 0.075 0.000 1.087 60 R CA -0.183 55.946 56.100 0.048 0.000 0.948 60 R CB 0.550 30.865 30.300 0.025 0.000 1.099 60 R HN 0.525 nan 8.270 nan 0.000 0.483 61 L N 4.664 125.955 121.223 0.114 0.000 2.408 61 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 61 L C -1.766 175.237 176.870 0.221 0.000 0.986 61 L CA -0.776 54.161 54.840 0.162 0.000 0.820 61 L CB 1.860 44.021 42.059 0.170 0.000 1.303 61 L HN 0.539 nan 8.230 nan 0.000 0.411 62 F N 4.541 124.502 119.950 0.017 0.000 2.612 62 F HA 0.741 5.268 4.527 -0.000 0.000 0.332 62 F C -0.718 174.990 175.800 -0.153 0.000 1.167 62 F CA -0.680 57.300 58.000 -0.035 0.000 0.970 62 F CB 1.436 40.428 39.000 -0.015 0.000 1.234 62 F HN 0.569 nan 8.300 nan 0.000 0.453 63 A N 3.791 126.181 122.820 -0.716 0.000 2.337 63 A HA 0.841 5.161 4.320 -0.000 0.000 0.329 63 A C -0.813 176.239 177.584 -0.886 0.000 1.146 63 A CA -0.486 50.916 52.037 -1.058 0.000 0.800 63 A CB 1.472 19.885 19.000 -0.977 0.000 1.220 63 A HN 0.875 nan 8.150 nan 0.000 0.472 64 S N 1.184 116.442 115.700 -0.737 0.000 2.562 64 S HA 0.456 4.926 4.470 -0.000 0.000 0.274 64 S C -0.898 173.489 174.600 -0.355 0.000 1.160 64 S CA -0.489 57.429 58.200 -0.469 0.000 0.933 64 S CB 0.988 63.953 63.200 -0.392 0.000 1.100 64 S HN 1.016 nan 8.310 nan 0.000 0.468 65 V N 3.527 123.313 119.914 -0.213 0.000 2.673 65 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 65 V C 0.612 176.605 176.094 -0.169 0.000 1.046 65 V CA -0.016 62.189 62.300 -0.158 0.000 1.126 65 V CB 0.473 32.244 31.823 -0.087 0.000 0.934 65 V HN 0.956 nan 8.190 nan 0.000 0.487 66 C N 4.282 123.476 119.300 -0.176 0.000 3.181 66 C HA 0.430 4.890 4.460 -0.000 0.000 0.362 66 C C -1.298 173.637 174.990 -0.093 0.000 1.125 66 C CA -0.871 58.053 59.018 -0.158 0.000 1.265 66 C CB 1.636 29.186 27.740 -0.318 0.000 1.632 66 C HN 0.957 nan 8.230 nan 0.000 0.525 67 D N 2.481 122.858 120.400 -0.040 0.000 2.412 67 D HA 0.311 4.951 4.640 -0.000 0.000 0.224 67 D C 1.252 177.579 176.300 0.045 0.000 1.093 67 D CA -0.142 53.859 54.000 0.002 0.000 0.850 67 D CB 1.614 42.419 40.800 0.009 0.000 1.046 67 D HN 0.651 nan 8.370 nan 0.000 0.507 68 V N 2.320 122.280 119.914 0.078 0.000 2.867 68 V HA -0.136 3.984 4.120 -0.000 0.000 0.260 68 V C 1.676 177.966 176.094 0.325 0.000 1.099 68 V CA 0.917 63.321 62.300 0.173 0.000 1.122 68 V CB -0.656 31.265 31.823 0.164 0.000 0.708 68 V HN 0.395 nan 8.190 nan 0.000 0.490 69 L N 0.614 121.976 121.223 0.232 0.000 2.395 69 L HA 0.257 4.597 4.340 -0.000 0.000 0.218 69 L C 1.092 178.090 176.870 0.215 0.000 1.130 69 L CA 1.051 56.048 54.840 0.263 0.000 0.826 69 L CB -0.731 41.407 42.059 0.132 0.000 0.941 69 L HN 0.408 nan 8.230 nan 0.000 0.451 70 D N -0.311 120.136 120.400 0.079 0.000 2.441 70 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 70 D C 1.264 177.442 176.300 -0.203 0.000 1.156 70 D CA 0.356 54.327 54.000 -0.048 0.000 0.896 70 D CB 1.327 42.110 40.800 -0.028 0.000 1.028 70 D HN 0.095 nan 8.370 nan 0.000 0.509 71 A N 5.049 127.583 122.820 -0.476 0.000 1.958 71 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 71 A C 2.027 179.451 177.584 -0.266 0.000 1.178 71 A CA 0.819 52.456 52.037 -0.668 0.000 0.642 71 A CB -0.416 18.247 19.000 -0.561 0.000 0.816 71 A HN 0.626 nan 8.150 nan 0.000 0.453 72 L N -0.244 120.881 121.223 -0.163 0.000 1.994 72 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 72 L C 2.626 179.466 176.870 -0.049 0.000 1.071 72 L CA 2.354 57.142 54.840 -0.087 0.000 0.745 72 L CB -1.456 40.565 42.059 -0.062 0.000 0.892 72 L HN 0.559 nan 8.230 nan 0.000 0.431 73 Q N -1.138 118.641 119.800 -0.035 0.000 2.096 73 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 73 Q C 2.133 178.169 176.000 0.059 0.000 0.982 73 Q CA 1.686 57.496 55.803 0.011 0.000 0.850 73 Q CB -0.194 28.545 28.738 0.002 0.000 0.901 73 Q HN 0.385 nan 8.270 nan 0.000 0.422 74 V N 1.158 121.095 119.914 0.038 0.000 2.332 74 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 74 V C 2.255 178.383 176.094 0.057 0.000 1.055 74 V CA 1.615 63.986 62.300 0.117 0.000 1.038 74 V CB -0.582 31.307 31.823 0.109 0.000 0.651 74 V HN 0.302 nan 8.190 nan 0.000 0.450 75 R N 0.565 121.046 120.500 -0.031 0.000 2.096 75 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 75 R C 2.404 178.672 176.300 -0.053 0.000 1.139 75 R CA 1.817 57.870 56.100 -0.078 0.000 0.952 75 R CB -1.348 28.909 30.300 -0.071 0.000 0.854 75 R HN 0.555 nan 8.270 nan 0.000 0.436 76 A N 0.580 123.407 122.820 0.012 0.000 1.873 76 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 76 A C 2.092 179.741 177.584 0.107 0.000 1.186 76 A CA 1.176 53.238 52.037 0.042 0.000 0.616 76 A CB -0.698 18.337 19.000 0.058 0.000 0.823 76 A HN 0.307 nan 8.150 nan 0.000 0.442 77 F N 1.249 121.212 119.950 0.022 0.000 2.095 77 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 77 F C 2.494 178.359 175.800 0.107 0.000 1.104 77 F CA 1.259 59.322 58.000 0.104 0.000 1.232 77 F CB -0.629 38.437 39.000 0.110 0.000 0.987 77 F HN 0.243 nan 8.300 nan 0.000 0.475 78 A N -0.239 122.445 122.820 -0.226 0.000 1.908 78 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 78 A C 2.093 179.468 177.584 -0.348 0.000 1.181 78 A CA 1.892 53.542 52.037 -0.645 0.000 0.627 78 A CB -0.986 17.345 19.000 -1.115 0.000 0.818 78 A HN 0.472 nan 8.150 nan 0.000 0.445 79 E N 0.116 120.186 120.200 -0.217 0.000 2.077 79 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 79 E C 2.084 178.606 176.600 -0.131 0.000 0.989 79 E CA 1.557 57.871 56.400 -0.144 0.000 0.800 79 E CB -0.479 29.165 29.700 -0.094 0.000 0.746 79 E HN 0.484 nan 8.360 nan 0.000 0.452 80 A N -0.217 122.541 122.820 -0.103 0.000 1.902 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 80 A C 2.581 180.004 177.584 -0.268 0.000 1.181 80 A CA 1.514 53.477 52.037 -0.123 0.000 0.623 80 A CB -1.041 18.019 19.000 0.100 0.000 0.818 80 A HN 0.487 nan 8.150 nan 0.000 0.443 81 C N -0.719 118.455 119.300 -0.210 0.000 2.413 81 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 81 C C 2.708 177.619 174.990 -0.132 0.000 1.228 81 C CA 1.304 60.224 59.018 -0.164 0.000 1.731 81 C CB -1.253 26.421 27.740 -0.110 0.000 2.042 81 C HN 0.817 nan 8.230 nan 0.000 0.468 82 E N 0.824 120.966 120.200 -0.096 0.000 2.038 82 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 82 E C 2.292 178.829 176.600 -0.105 0.000 1.000 82 E CA 1.430 57.785 56.400 -0.073 0.000 0.803 82 E CB -0.210 29.451 29.700 -0.066 0.000 0.750 82 E HN 0.559 nan 8.360 nan 0.000 0.448 83 R N -0.243 120.176 120.500 -0.135 0.000 2.091 83 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 83 R C 2.536 178.736 176.300 -0.167 0.000 1.136 83 R CA 2.071 58.089 56.100 -0.137 0.000 0.959 83 R CB -0.431 29.782 30.300 -0.145 0.000 0.856 83 R HN 0.245 nan 8.270 nan 0.000 0.437 84 T N 0.617 115.021 114.554 -0.251 0.000 2.770 84 T HA 0.046 4.395 4.350 -0.000 0.000 0.258 84 T C 1.669 176.267 174.700 -0.170 0.000 1.039 84 T CA 0.951 62.879 62.100 -0.286 0.000 1.143 84 T CB 0.090 68.616 68.868 -0.570 0.000 0.866 84 T HN 0.122 nan 8.240 nan 0.000 0.428 85 L N -0.284 120.857 121.223 -0.136 0.000 2.701 85 L HA 0.436 4.776 4.340 -0.000 0.000 0.238 85 L C 1.197 178.039 176.870 -0.047 0.000 1.106 85 L CA -0.207 54.592 54.840 -0.068 0.000 0.898 85 L CB -0.029 42.012 42.059 -0.030 0.000 1.188 85 L HN 0.479 nan 8.230 nan 0.000 0.508 86 G N -0.111 108.656 108.800 -0.054 0.000 2.712 86 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.683 86 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.683 86 G C -0.353 174.540 174.900 -0.012 0.000 1.320 86 G CA -0.807 44.272 45.100 -0.034 0.000 0.847 86 G HN 0.026 nan 8.290 nan 0.000 0.553 87 C N 1.389 120.687 119.300 -0.004 0.000 2.590 87 C HA 0.498 4.958 4.460 -0.000 0.000 0.411 87 C C 1.740 176.747 174.990 0.029 0.000 1.420 87 C CA 0.514 59.544 59.018 0.020 0.000 1.643 87 C CB -0.925 26.821 27.740 0.010 0.000 2.528 87 C HN 1.848 nan 8.230 nan 0.000 0.606 88 A N 3.966 126.827 122.820 0.067 0.000 2.511 88 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 88 A C 1.189 178.775 177.584 0.004 0.000 1.069 88 A CA 0.551 52.600 52.037 0.020 0.000 0.763 88 A CB 0.262 19.251 19.000 -0.018 0.000 1.001 88 A HN 1.235 nan 8.150 nan 0.000 0.498 89 S N 1.479 117.168 115.700 -0.019 0.000 2.526 89 S HA 0.393 4.863 4.470 -0.000 0.000 0.220 89 S C 0.225 174.809 174.600 -0.027 0.000 1.017 89 S CA 0.000 58.191 58.200 -0.016 0.000 0.930 89 S CB -0.152 63.041 63.200 -0.011 0.000 0.856 89 S HN 0.561 nan 8.310 nan 0.000 0.497 90 I N 1.704 122.245 120.570 -0.050 0.000 2.569 90 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 90 I C -1.802 174.253 176.117 -0.103 0.000 1.088 90 I CA -0.985 60.282 61.300 -0.055 0.000 1.047 90 I CB 2.407 40.382 38.000 -0.041 0.000 1.237 90 I HN 0.119 nan 8.210 nan 0.000 0.421 91 L N 8.082 129.253 121.223 -0.088 0.000 2.406 91 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 91 L C -1.353 175.489 176.870 -0.047 0.000 0.980 91 L CA -0.421 54.347 54.840 -0.121 0.000 0.831 91 L CB 1.812 43.801 42.059 -0.115 0.000 1.253 91 L HN 0.295 nan 8.230 nan 0.000 0.406 92 V N 4.669 124.560 119.914 -0.037 0.000 2.448 92 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 92 V C -0.479 175.626 176.094 0.017 0.000 1.025 92 V CA -0.643 61.655 62.300 -0.004 0.000 0.859 92 V CB 1.827 33.648 31.823 -0.004 0.000 0.988 92 V HN 0.833 nan 8.190 nan 0.000 0.431 93 N N 3.654 122.372 118.700 0.030 0.000 2.444 93 N HA 0.402 5.142 4.740 -0.000 0.000 0.262 93 N C -0.567 174.962 175.510 0.032 0.000 0.974 93 N CA -0.562 52.514 53.050 0.044 0.000 0.933 93 N CB 1.110 39.632 38.487 0.057 0.000 1.137 93 N HN 0.681 nan 8.380 nan 0.000 0.498 94 N N 0.513 119.231 118.700 0.031 0.000 2.444 94 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 94 N C 0.987 176.511 175.510 0.023 0.000 1.255 94 N CA -0.377 52.688 53.050 0.024 0.000 0.933 94 N CB 0.809 39.307 38.487 0.019 0.000 1.143 94 N HN 0.620 nan 8.380 nan 0.000 0.453 95 A N 1.709 124.543 122.820 0.022 0.000 1.930 95 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 95 A C 1.146 178.739 177.584 0.015 0.000 1.175 95 A CA 1.336 53.384 52.037 0.018 0.000 0.627 95 A CB -1.111 17.905 19.000 0.026 0.000 0.815 95 A HN 0.958 nan 8.150 nan 0.000 0.443 96 G N -0.898 107.912 108.800 0.018 0.000 2.782 96 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.228 96 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.228 96 G C -0.263 174.643 174.900 0.009 0.000 1.372 96 G CA -0.068 45.040 45.100 0.014 0.000 0.862 96 G HN 1.341 nan 8.290 nan 0.000 0.547 97 Q N -0.177 119.623 119.800 -0.001 0.000 2.226 97 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 97 Q C 0.626 176.614 176.000 -0.020 0.000 0.962 97 Q CA -0.461 55.334 55.803 -0.012 0.000 0.887 97 Q CB 1.625 30.345 28.738 -0.029 0.000 1.282 97 Q HN 1.534 nan 8.270 nan 0.000 0.449 98 G N 1.100 109.885 108.800 -0.025 0.000 2.539 98 G HA2 0.274 4.234 3.960 -0.000 0.000 0.258 98 G HA3 0.274 4.234 3.960 -0.000 0.000 0.258 98 G C -0.988 173.882 174.900 -0.050 0.000 1.202 98 G CA -0.759 44.323 45.100 -0.030 0.000 0.851 98 G HN 0.655 nan 8.290 nan 0.000 0.556 99 R N 0.660 121.125 120.500 -0.059 0.000 2.387 99 R HA 0.418 4.758 4.340 -0.000 0.000 0.314 99 R C -1.003 175.256 176.300 -0.069 0.000 0.958 99 R CA -0.603 55.452 56.100 -0.075 0.000 0.846 99 R CB 1.472 31.709 30.300 -0.105 0.000 1.147 99 R HN 0.265 nan 8.270 nan 0.000 0.447 100 V N 4.080 123.962 119.914 -0.053 0.000 2.387 100 V HA 0.283 4.403 4.120 -0.000 0.000 0.260 100 V C -0.400 175.686 176.094 -0.014 0.000 1.054 100 V CA 0.269 62.561 62.300 -0.014 0.000 0.967 100 V CB 0.807 32.624 31.823 -0.011 0.000 1.036 100 V HN 0.797 nan 8.190 nan 0.000 0.481 101 S N 2.183 117.871 115.700 -0.019 0.000 2.556 101 S HA 0.428 4.898 4.470 -0.000 0.000 0.280 101 S C -0.048 174.507 174.600 -0.075 0.000 1.141 101 S CA -0.717 57.453 58.200 -0.050 0.000 0.883 101 S CB 2.081 65.202 63.200 -0.133 0.000 1.103 101 S HN 0.910 nan 8.310 nan 0.000 0.453 102 T N -0.106 114.401 114.554 -0.079 0.000 2.788 102 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 102 T C 1.087 175.798 174.700 0.018 0.000 0.984 102 T CA -0.487 61.566 62.100 -0.078 0.000 0.972 102 T CB 0.117 68.918 68.868 -0.112 0.000 1.039 102 T HN 0.472 nan 8.240 nan 0.000 0.530 103 F N 1.206 121.147 119.950 -0.015 0.000 2.095 103 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 103 F C 2.620 178.472 175.800 0.086 0.000 1.104 103 F CA 1.835 59.889 58.000 0.091 0.000 1.232 103 F CB -0.902 38.176 39.000 0.130 0.000 0.987 103 F HN 0.707 nan 8.300 nan 0.000 0.475 104 A N 0.014 122.996 122.820 0.270 0.000 1.940 104 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 104 A C 1.950 179.546 177.584 0.020 0.000 1.176 104 A CA 1.968 54.099 52.037 0.158 0.000 0.631 104 A CB -0.841 18.246 19.000 0.145 0.000 0.814 104 A HN 0.618 nan 8.150 nan 0.000 0.446 105 E N -0.519 119.674 120.200 -0.012 0.000 2.502 105 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 105 E C -0.405 176.138 176.600 -0.095 0.000 1.062 105 E CA 0.216 56.592 56.400 -0.039 0.000 0.867 105 E CB 0.111 29.797 29.700 -0.024 0.000 0.888 105 E HN 0.405 nan 8.360 nan 0.000 0.510 106 T N 1.831 116.288 114.554 -0.162 0.000 2.743 106 T HA 0.168 4.518 4.350 -0.000 0.000 0.292 106 T C 0.292 174.924 174.700 -0.115 0.000 0.972 106 T CA -0.622 61.332 62.100 -0.243 0.000 0.967 106 T CB 1.253 69.793 68.868 -0.546 0.000 0.926 106 T HN 0.109 nan 8.240 nan 0.000 0.459 107 T N 0.533 115.055 114.554 -0.053 0.000 2.754 107 T HA 0.199 4.549 4.350 -0.000 0.000 0.286 107 T C 0.882 175.674 174.700 0.154 0.000 0.997 107 T CA -0.662 61.456 62.100 0.029 0.000 0.982 107 T CB 0.616 69.490 68.868 0.011 0.000 1.027 107 T HN 0.271 nan 8.240 nan 0.000 0.529 108 D N 0.254 120.731 120.400 0.127 0.000 2.178 108 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 108 D C 2.025 178.416 176.300 0.151 0.000 0.980 108 D CA 1.106 55.196 54.000 0.151 0.000 0.842 108 D CB -0.205 40.632 40.800 0.061 0.000 0.948 108 D HN 0.654 nan 8.370 nan 0.000 0.472 109 E N 0.663 120.915 120.200 0.087 0.000 2.047 109 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 109 E C 2.051 178.688 176.600 0.061 0.000 0.987 109 E CA 1.169 57.608 56.400 0.064 0.000 0.799 109 E CB -0.456 29.264 29.700 0.033 0.000 0.752 109 E HN 0.226 nan 8.360 nan 0.000 0.449 110 A N -0.039 122.796 122.820 0.025 0.000 1.902 110 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 110 A C 2.025 179.593 177.584 -0.027 0.000 1.181 110 A CA 1.359 53.371 52.037 -0.041 0.000 0.623 110 A CB -1.165 17.757 19.000 -0.130 0.000 0.818 110 A HN 0.390 nan 8.150 nan 0.000 0.443 111 W N -0.040 121.242 121.300 -0.029 0.000 2.318 111 W HA -0.207 4.453 4.660 0.000 0.000 0.313 111 W C 3.112 179.641 176.519 0.015 0.000 1.221 111 W CA 2.044 59.380 57.345 -0.016 0.000 1.266 111 W CB -0.339 29.097 29.460 -0.040 0.000 1.150 111 W HN 0.353 nan 8.180 nan 0.000 0.496 112 S N -0.147 115.713 115.700 0.267 0.000 2.368 112 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 112 S C 1.823 176.517 174.600 0.158 0.000 1.029 112 S CA 1.804 60.114 58.200 0.183 0.000 0.988 112 S CB -0.486 62.790 63.200 0.126 0.000 0.838 112 S HN 0.419 nan 8.310 nan 0.000 0.462 113 E N 0.298 120.568 120.200 0.117 0.000 2.051 113 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 113 E C 2.032 178.693 176.600 0.102 0.000 0.991 113 E CA 1.568 58.023 56.400 0.093 0.000 0.799 113 E CB -0.378 29.352 29.700 0.050 0.000 0.748 113 E HN 0.547 nan 8.360 nan 0.000 0.449 114 E N 0.516 120.761 120.200 0.075 0.000 2.110 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 114 E C 2.070 178.757 176.600 0.145 0.000 0.988 114 E CA 1.141 57.577 56.400 0.060 0.000 0.804 114 E CB -0.209 29.469 29.700 -0.036 0.000 0.745 114 E HN 0.377 nan 8.360 nan 0.000 0.458 115 L N -0.081 121.271 121.223 0.216 0.000 2.005 115 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 115 L C 2.682 179.740 176.870 0.314 0.000 1.072 115 L CA 1.513 56.532 54.840 0.298 0.000 0.744 115 L CB -0.438 41.770 42.059 0.247 0.000 0.895 115 L HN 0.199 nan 8.230 nan 0.000 0.433 116 Q N -0.535 119.438 119.800 0.288 0.000 2.124 116 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 116 Q C 2.194 178.423 176.000 0.382 0.000 0.977 116 Q CA 1.159 57.230 55.803 0.448 0.000 0.850 116 Q CB -0.172 28.804 28.738 0.396 0.000 0.901 116 Q HN 0.286 nan 8.270 nan 0.000 0.429 117 L N 1.145 122.509 121.223 0.234 0.000 1.994 117 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 117 L C 1.924 178.873 176.870 0.131 0.000 1.071 117 L CA 1.883 56.820 54.840 0.162 0.000 0.745 117 L CB -0.262 41.857 42.059 0.101 0.000 0.892 117 L HN 0.015 nan 8.230 nan 0.000 0.431 118 K N -1.501 118.964 120.400 0.110 0.000 2.167 118 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 118 K C 2.178 178.725 176.600 -0.089 0.000 1.052 118 K CA 1.219 57.506 56.287 0.000 0.000 0.956 118 K CB -0.397 32.076 32.500 -0.045 0.000 0.735 118 K HN 0.250 nan 8.250 nan 0.000 0.451 119 F N -0.045 119.849 119.950 -0.093 0.000 2.147 119 F HA -0.027 4.500 4.527 -0.000 0.000 0.291 119 F C 2.002 177.611 175.800 -0.319 0.000 1.093 119 F CA 0.999 58.843 58.000 -0.258 0.000 1.263 119 F CB -0.386 38.340 39.000 -0.456 0.000 1.036 119 F HN -0.145 nan 8.300 nan 0.000 0.481 120 F N 0.161 120.158 119.950 0.078 0.000 2.407 120 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 120 F C 2.641 178.365 175.800 -0.126 0.000 1.097 120 F CA 0.946 58.830 58.000 -0.193 0.000 1.422 120 F CB -1.230 37.551 39.000 -0.366 0.000 1.067 120 F HN -0.050 nan 8.300 nan 0.000 0.539 121 S N -1.031 114.749 115.700 0.133 0.000 2.469 121 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 121 S C 1.750 176.416 174.600 0.110 0.000 0.998 121 S CA 1.208 59.483 58.200 0.126 0.000 0.957 121 S CB -0.768 62.487 63.200 0.092 0.000 0.764 121 S HN 0.179 nan 8.310 nan 0.000 0.514 122 V N 0.806 120.761 119.914 0.068 0.000 2.788 122 V HA 0.241 4.361 4.120 -0.000 0.000 0.241 122 V C 2.243 178.413 176.094 0.127 0.000 1.083 122 V CA 0.545 62.891 62.300 0.076 0.000 1.103 122 V CB -0.348 31.476 31.823 0.002 0.000 0.800 122 V HN 0.401 nan 8.190 nan 0.000 0.476 123 I N 0.085 120.708 120.570 0.088 0.000 2.226 123 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 123 I C 2.418 178.692 176.117 0.262 0.000 1.100 123 I CA 1.915 63.298 61.300 0.138 0.000 1.374 123 I CB -0.424 37.605 38.000 0.048 0.000 1.057 123 I HN 0.431 nan 8.210 nan 0.000 0.413 124 H N 0.198 119.426 119.070 0.265 0.000 2.276 124 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 124 H C -0.485 174.975 175.328 0.220 0.000 1.073 124 H CA 1.152 57.337 56.048 0.228 0.000 1.311 124 H CB -1.259 28.631 29.762 0.214 0.000 1.379 124 H HN 0.228 nan 8.280 nan 0.000 0.494 125 P HA -0.161 nan 4.420 nan 0.000 0.215 125 P C 1.635 179.197 177.300 0.438 0.000 1.153 125 P CA 1.000 64.376 63.100 0.462 0.000 0.853 125 P CB 0.024 31.957 31.700 0.388 0.000 0.788 126 V N 0.123 120.224 119.914 0.312 0.000 2.255 126 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 126 V C 2.685 178.897 176.094 0.196 0.000 1.051 126 V CA 2.039 64.493 62.300 0.256 0.000 1.018 126 V CB -1.001 30.985 31.823 0.272 0.000 0.641 126 V HN 0.071 nan 8.190 nan 0.000 0.445 127 R N -0.095 120.528 120.500 0.205 0.000 2.096 127 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 127 R C 2.230 178.572 176.300 0.070 0.000 1.127 127 R CA 1.663 57.848 56.100 0.141 0.000 0.968 127 R CB -0.370 30.041 30.300 0.186 0.000 0.861 127 R HN 0.517 nan 8.270 nan 0.000 0.440 128 A N -0.436 122.424 122.820 0.066 0.000 1.929 128 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 128 A C 1.602 179.052 177.584 -0.224 0.000 1.176 128 A CA 0.884 52.855 52.037 -0.110 0.000 0.628 128 A CB -0.248 18.637 19.000 -0.191 0.000 0.816 128 A HN 0.357 nan 8.150 nan 0.000 0.444 129 F N -1.496 118.470 119.950 0.028 0.000 2.714 129 F HA 0.169 4.696 4.527 -0.000 0.000 0.294 129 F C 1.697 177.466 175.800 -0.052 0.000 1.120 129 F CA 0.029 58.027 58.000 -0.003 0.000 1.398 129 F CB -0.011 39.003 39.000 0.024 0.000 1.120 129 F HN 0.186 nan 8.300 nan 0.000 0.589 130 L N 2.006 123.266 121.223 0.061 0.000 2.013 130 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 130 L C -0.780 176.037 176.870 -0.089 0.000 1.073 130 L CA 2.369 57.145 54.840 -0.108 0.000 0.753 130 L CB -1.720 40.174 42.059 -0.275 0.000 0.890 130 L HN -0.089 nan 8.230 nan 0.000 0.432 131 P HA -0.162 nan 4.420 nan 0.000 0.221 131 P C 1.373 178.659 177.300 -0.024 0.000 1.145 131 P CA 1.328 64.399 63.100 -0.048 0.000 0.795 131 P CB -0.011 31.660 31.700 -0.047 0.000 0.775 132 Q N -1.199 118.608 119.800 0.012 0.000 2.089 132 Q HA -0.033 4.307 4.340 -0.000 0.000 0.195 132 Q C 1.915 177.931 176.000 0.026 0.000 0.963 132 Q CA 0.829 56.656 55.803 0.041 0.000 0.834 132 Q CB -0.573 28.241 28.738 0.125 0.000 0.906 132 Q HN 0.158 nan 8.270 nan 0.000 0.452 133 L N 1.335 122.573 121.223 0.025 0.000 2.079 133 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 133 L C 2.288 179.143 176.870 -0.025 0.000 1.081 133 L CA 1.809 56.646 54.840 -0.005 0.000 0.752 133 L CB -1.259 40.786 42.059 -0.023 0.000 0.896 133 L HN 0.405 nan 8.230 nan 0.000 0.433 134 E N 0.183 120.357 120.200 -0.044 0.000 2.118 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 134 E C 1.972 178.558 176.600 -0.023 0.000 0.992 134 E CA 1.606 57.980 56.400 -0.044 0.000 0.804 134 E CB 0.162 29.827 29.700 -0.058 0.000 0.741 134 E HN 0.542 nan 8.360 nan 0.000 0.458 135 S N -0.430 115.260 115.700 -0.017 0.000 2.593 135 S HA 0.159 4.629 4.470 -0.000 0.000 0.217 135 S C 0.670 175.266 174.600 -0.008 0.000 0.966 135 S CA -0.442 57.751 58.200 -0.012 0.000 0.914 135 S CB 0.201 63.394 63.200 -0.012 0.000 0.776 135 S HN 0.005 nan 8.310 nan 0.000 0.523 136 R N 1.597 122.093 120.500 -0.006 0.000 2.540 136 R HA 0.751 5.090 4.340 -0.000 0.000 0.287 136 R C -0.024 176.274 176.300 -0.003 0.000 0.980 136 R CA -0.296 55.801 56.100 -0.004 0.000 0.966 136 R CB 1.126 31.424 30.300 -0.002 0.000 1.106 136 R HN 0.308 nan 8.270 nan 0.000 0.480 137 A N 1.097 123.917 122.820 0.000 0.000 2.304 137 A HA 0.324 4.644 4.320 -0.000 0.000 0.271 137 A C -0.294 177.293 177.584 0.004 0.000 1.091 137 A CA -0.244 51.795 52.037 0.003 0.000 0.812 137 A CB 0.206 19.210 19.000 0.007 0.000 1.056 137 A HN 0.825 nan 8.150 nan 0.000 0.489 138 D N -1.405 118.998 120.400 0.005 0.000 2.837 138 D HA -0.168 4.472 4.640 -0.000 0.000 0.230 138 D C 0.354 176.652 176.300 -0.003 0.000 1.152 138 D CA 1.431 55.433 54.000 0.003 0.000 0.736 138 D CB -1.950 38.858 40.800 0.012 0.000 1.084 138 D HN 1.047 nan 8.370 nan 0.000 0.429 139 A N -0.101 122.718 122.820 -0.002 0.000 2.440 139 A HA 0.626 4.946 4.320 -0.000 0.000 0.251 139 A C 0.610 178.193 177.584 -0.001 0.000 1.089 139 A CA 0.657 52.691 52.037 -0.004 0.000 0.779 139 A CB 0.856 19.854 19.000 -0.004 0.000 1.022 139 A HN 0.761 nan 8.150 nan 0.000 0.492 140 A N 2.428 125.246 122.820 -0.004 0.000 2.517 140 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 140 A C -0.798 176.788 177.584 0.003 0.000 1.050 140 A CA -0.414 51.622 52.037 -0.003 0.000 0.694 140 A CB 0.867 19.851 19.000 -0.027 0.000 1.277 140 A HN 0.745 nan 8.150 nan 0.000 0.400 141 I N 1.414 121.999 120.570 0.026 0.000 2.562 141 I HA 0.637 4.807 4.170 -0.000 0.000 0.301 141 I C -0.827 175.294 176.117 0.008 0.000 1.003 141 I CA -1.164 60.155 61.300 0.032 0.000 1.127 141 I CB 2.188 40.243 38.000 0.092 0.000 1.304 141 I HN 0.332 nan 8.210 nan 0.000 0.446 142 V N 4.007 123.922 119.914 0.001 0.000 2.525 142 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 142 V C -0.739 175.354 176.094 -0.003 0.000 1.034 142 V CA -0.595 61.695 62.300 -0.017 0.000 0.863 142 V CB 1.619 33.434 31.823 -0.013 0.000 0.999 142 V HN 0.812 nan 8.190 nan 0.000 0.423 143 C N 5.001 124.293 119.300 -0.013 0.000 2.251 143 C HA 0.542 5.002 4.460 -0.000 0.000 0.323 143 C C 0.566 175.570 174.990 0.024 0.000 1.241 143 C CA -0.883 58.142 59.018 0.011 0.000 1.601 143 C CB 0.398 28.147 27.740 0.015 0.000 2.251 143 C HN 0.660 nan 8.230 nan 0.000 0.488 144 V N 5.185 125.116 119.914 0.027 0.000 2.637 144 V HA 0.272 4.392 4.120 -0.000 0.000 0.296 144 V C 0.314 176.436 176.094 0.046 0.000 1.046 144 V CA 0.666 62.989 62.300 0.039 0.000 1.066 144 V CB 0.533 32.375 31.823 0.033 0.000 0.968 144 V HN 0.904 nan 8.190 nan 0.000 0.483 145 N N 1.513 120.254 118.700 0.068 0.000 2.972 145 N HA 0.564 5.304 4.740 -0.000 0.000 0.262 145 N C -0.964 174.576 175.510 0.049 0.000 1.478 145 N CA -0.220 52.862 53.050 0.054 0.000 0.841 145 N CB 2.596 41.131 38.487 0.080 0.000 1.512 145 N HN 0.769 nan 8.380 nan 0.000 0.548 146 S N -0.242 115.474 115.700 0.026 0.000 2.634 146 S HA 0.385 4.855 4.470 -0.000 0.000 0.296 146 S C 0.796 175.402 174.600 0.010 0.000 1.104 146 S CA -0.600 57.618 58.200 0.030 0.000 0.920 146 S CB 1.352 64.574 63.200 0.036 0.000 1.111 146 S HN 0.439 nan 8.310 nan 0.000 0.493 147 L N 1.549 122.783 121.223 0.018 0.000 2.349 147 L HA 0.097 4.437 4.340 -0.000 0.000 0.220 147 L C 1.867 178.733 176.870 -0.006 0.000 1.130 147 L CA 1.407 56.249 54.840 0.004 0.000 0.791 147 L CB -1.006 41.062 42.059 0.016 0.000 0.918 147 L HN 0.836 nan 8.230 nan 0.000 0.444 148 L N -0.811 120.415 121.223 0.005 0.000 2.261 148 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 148 L C 2.566 179.428 176.870 -0.013 0.000 1.114 148 L CA 0.986 55.829 54.840 0.005 0.000 0.777 148 L CB -1.029 41.038 42.059 0.014 0.000 0.910 148 L HN 0.422 nan 8.230 nan 0.000 0.440 149 A N -0.165 122.633 122.820 -0.036 0.000 2.015 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 149 A C 2.374 179.914 177.584 -0.074 0.000 1.163 149 A CA 1.911 53.911 52.037 -0.062 0.000 0.646 149 A CB -0.251 18.685 19.000 -0.108 0.000 0.806 149 A HN 0.529 nan 8.150 nan 0.000 0.448 150 S N -2.908 112.747 115.700 -0.075 0.000 2.604 150 S HA 0.249 4.719 4.470 -0.000 0.000 0.235 150 S C 0.422 174.982 174.600 -0.066 0.000 1.043 150 S CA 0.145 58.291 58.200 -0.090 0.000 0.997 150 S CB 0.052 63.182 63.200 -0.117 0.000 0.956 150 S HN 0.492 nan 8.310 nan 0.000 0.535 151 Q N 1.909 121.689 119.800 -0.033 0.000 3.255 151 Q HA 0.435 4.775 4.340 -0.000 0.000 0.231 151 Q C -3.117 172.885 176.000 0.004 0.000 0.935 151 Q CA -2.035 53.761 55.803 -0.012 0.000 0.714 151 Q CB 1.468 30.206 28.738 0.001 0.000 1.345 151 Q HN 0.162 nan 8.270 nan 0.000 0.463 152 P HA 0.038 nan 4.420 nan 0.000 0.269 152 P C -0.774 176.545 177.300 0.030 0.000 1.215 152 P CA 0.175 63.289 63.100 0.022 0.000 0.780 152 P CB 0.712 32.429 31.700 0.028 0.000 0.898 153 E N 2.808 123.031 120.200 0.039 0.000 2.212 153 E HA 0.228 4.578 4.350 -0.000 0.000 0.268 153 E C -1.810 174.821 176.600 0.052 0.000 0.902 153 E CA -2.018 54.415 56.400 0.054 0.000 0.779 153 E CB 0.934 30.677 29.700 0.072 0.000 1.172 153 E HN 0.212 nan 8.360 nan 0.000 0.409 154 P HA -0.131 nan 4.420 nan 0.000 0.217 154 P C 0.478 177.715 177.300 -0.104 0.000 1.148 154 P CA 1.398 64.490 63.100 -0.014 0.000 0.828 154 P CB 0.179 31.883 31.700 0.006 0.000 0.783 155 H N -2.594 116.491 119.070 0.025 0.000 2.524 155 H HA 0.332 4.888 4.556 -0.000 0.000 0.280 155 H C 0.626 175.948 175.328 -0.011 0.000 1.018 155 H CA 0.391 56.446 56.048 0.011 0.000 1.165 155 H CB -0.395 29.376 29.762 0.014 0.000 1.411 155 H HN 0.063 nan 8.280 nan 0.000 0.569 156 M N 0.022 119.650 119.600 0.046 0.000 3.568 156 M HA 0.113 4.593 4.480 -0.000 0.000 0.386 156 M C 0.170 176.451 176.300 -0.032 0.000 1.765 156 M CA -0.044 55.254 55.300 -0.004 0.000 0.568 156 M CB 1.532 34.141 32.600 0.015 0.000 1.428 156 M HN 0.014 nan 8.290 nan 0.000 0.493 157 V N 0.306 120.190 119.914 -0.051 0.000 2.261 157 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 157 V C 2.431 178.475 176.094 -0.083 0.000 1.047 157 V CA 2.645 64.943 62.300 -0.004 0.000 1.015 157 V CB -0.580 31.294 31.823 0.083 0.000 0.642 157 V HN 0.773 nan 8.190 nan 0.000 0.446 158 A N -0.352 122.226 122.820 -0.404 0.000 1.877 158 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 158 A C 2.404 179.848 177.584 -0.232 0.000 1.186 158 A CA 2.570 54.152 52.037 -0.759 0.000 0.620 158 A CB -1.088 17.194 19.000 -1.196 0.000 0.822 158 A HN 0.494 nan 8.150 nan 0.000 0.443 159 T N 0.165 114.620 114.554 -0.165 0.000 2.684 159 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 159 T C 2.271 176.966 174.700 -0.008 0.000 1.036 159 T CA 1.735 63.798 62.100 -0.062 0.000 1.148 159 T CB -0.389 68.446 68.868 -0.056 0.000 0.863 159 T HN 0.491 nan 8.240 nan 0.000 0.436 160 S N 1.321 117.022 115.700 0.002 0.000 2.365 160 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 160 S C 2.505 177.141 174.600 0.060 0.000 1.039 160 S CA 1.246 59.463 58.200 0.029 0.000 1.033 160 S CB -0.579 62.645 63.200 0.039 0.000 0.887 160 S HN 0.620 nan 8.310 nan 0.000 0.447 161 A N 1.251 124.145 122.820 0.122 0.000 1.897 161 A HA 0.265 4.584 4.320 -0.000 0.000 0.215 161 A C 2.359 180.059 177.584 0.193 0.000 1.181 161 A CA 1.507 53.659 52.037 0.192 0.000 0.620 161 A CB -1.054 18.160 19.000 0.357 0.000 0.821 161 A HN 0.508 nan 8.150 nan 0.000 0.443 162 A N 0.118 123.058 122.820 0.200 0.000 1.877 162 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 162 A C 2.240 179.816 177.584 -0.015 0.000 1.186 162 A CA 1.525 53.678 52.037 0.193 0.000 0.620 162 A CB -0.511 18.590 19.000 0.168 0.000 0.822 162 A HN 0.522 nan 8.150 nan 0.000 0.443 163 R N -0.581 119.903 120.500 -0.027 0.000 2.120 163 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 163 R C 2.427 178.673 176.300 -0.089 0.000 1.123 163 R CA 1.095 57.147 56.100 -0.081 0.000 0.975 163 R CB -0.486 29.787 30.300 -0.044 0.000 0.866 163 R HN 0.534 nan 8.270 nan 0.000 0.446 164 A N 0.964 123.763 122.820 -0.036 0.000 1.902 164 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 164 A C 2.399 179.964 177.584 -0.030 0.000 1.181 164 A CA 1.737 53.753 52.037 -0.035 0.000 0.623 164 A CB -1.049 17.955 19.000 0.007 0.000 0.818 164 A HN 0.444 nan 8.150 nan 0.000 0.443 165 G N -0.421 108.391 108.800 0.019 0.000 2.459 165 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 165 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 165 G C 1.536 176.336 174.900 -0.166 0.000 1.183 165 G CA 1.330 46.490 45.100 0.101 0.000 0.776 165 G HN 0.318 nan 8.290 nan 0.000 0.552 166 V N 0.997 120.620 119.914 -0.485 0.000 2.332 166 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 166 V C 2.691 178.693 176.094 -0.154 0.000 1.055 166 V CA 2.359 64.394 62.300 -0.442 0.000 1.038 166 V CB -0.469 31.093 31.823 -0.434 0.000 0.651 166 V HN 0.471 nan 8.190 nan 0.000 0.450 167 K N 0.351 120.682 120.400 -0.115 0.000 2.113 167 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 167 K C 2.133 178.722 176.600 -0.019 0.000 1.047 167 K CA 1.933 58.173 56.287 -0.079 0.000 0.928 167 K CB -0.271 32.090 32.500 -0.231 0.000 0.716 167 K HN 0.533 nan 8.250 nan 0.000 0.446 168 N N 0.810 119.490 118.700 -0.033 0.000 2.250 168 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 168 N C 1.904 177.417 175.510 0.005 0.000 1.017 168 N CA 0.756 53.802 53.050 -0.007 0.000 0.866 168 N CB -0.052 38.439 38.487 0.006 0.000 0.985 168 N HN 0.184 nan 8.380 nan 0.000 0.429 169 L N 1.518 122.743 121.223 0.003 0.000 2.012 169 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 169 L C 2.342 179.202 176.870 -0.017 0.000 1.073 169 L CA 1.280 56.122 54.840 0.002 0.000 0.748 169 L CB -0.900 41.158 42.059 -0.003 0.000 0.891 169 L HN -0.065 nan 8.230 nan 0.000 0.431 170 V N 0.157 120.078 119.914 0.011 0.000 2.324 170 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 170 V C 2.837 178.933 176.094 0.003 0.000 1.060 170 V CA 2.125 64.438 62.300 0.022 0.000 1.042 170 V CB -0.839 31.045 31.823 0.101 0.000 0.650 170 V HN 0.573 nan 8.190 nan 0.000 0.450 171 R N 0.874 121.394 120.500 0.033 0.000 2.073 171 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 171 R C 2.374 178.667 176.300 -0.012 0.000 1.134 171 R CA 2.334 58.445 56.100 0.019 0.000 0.952 171 R CB -1.136 29.177 30.300 0.022 0.000 0.850 171 R HN 0.480 nan 8.270 nan 0.000 0.433 172 S N 0.448 116.123 115.700 -0.041 0.000 2.359 172 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 172 S C 1.973 176.478 174.600 -0.158 0.000 1.035 172 S CA 1.805 59.967 58.200 -0.064 0.000 1.018 172 S CB -0.272 62.890 63.200 -0.063 0.000 0.876 172 S HN 0.337 nan 8.310 nan 0.000 0.448 173 M N 1.191 120.617 119.600 -0.289 0.000 2.117 173 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 173 M C 2.565 178.506 176.300 -0.597 0.000 1.065 173 M CA 1.451 56.302 55.300 -0.748 0.000 1.114 173 M CB -0.718 31.557 32.600 -0.542 0.000 1.361 173 M HN 0.411 nan 8.290 nan 0.000 0.408 174 A N 0.228 122.926 122.820 -0.203 0.000 1.892 174 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 174 A C 2.021 179.588 177.584 -0.027 0.000 1.188 174 A CA 1.843 53.842 52.037 -0.064 0.000 0.631 174 A CB -1.085 17.908 19.000 -0.013 0.000 0.822 174 A HN 0.542 nan 8.150 nan 0.000 0.447 175 F N 0.159 120.024 119.950 -0.143 0.000 2.163 175 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 175 F C 2.238 177.992 175.800 -0.077 0.000 1.094 175 F CA 1.916 59.862 58.000 -0.090 0.000 1.290 175 F CB -0.112 38.842 39.000 -0.077 0.000 1.017 175 F HN 0.395 nan 8.300 nan 0.000 0.483 176 E N -0.746 119.453 120.200 -0.001 0.000 2.152 176 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 176 E C 1.671 178.348 176.600 0.128 0.000 0.983 176 E CA 1.110 57.510 56.400 -0.001 0.000 0.818 176 E CB -0.130 29.510 29.700 -0.100 0.000 0.758 176 E HN 0.385 nan 8.360 nan 0.000 0.467 177 F N -0.200 119.744 119.950 -0.009 0.000 2.776 177 F HA 0.349 4.876 4.527 -0.000 0.000 0.300 177 F C 1.962 177.729 175.800 -0.055 0.000 1.116 177 F CA 0.139 58.129 58.000 -0.017 0.000 1.375 177 F CB -0.845 38.161 39.000 0.009 0.000 1.109 177 F HN 0.043 nan 8.300 nan 0.000 0.585 178 A N 1.510 124.359 122.820 0.047 0.000 1.892 178 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 178 A C -0.051 177.512 177.584 -0.035 0.000 1.188 178 A CA 1.780 53.794 52.037 -0.038 0.000 0.631 178 A CB -2.005 16.902 19.000 -0.155 0.000 0.822 178 A HN 0.204 nan 8.150 nan 0.000 0.447 179 P HA -0.088 nan 4.420 nan 0.000 0.225 179 P C 0.692 177.991 177.300 -0.002 0.000 1.148 179 P CA 1.146 64.224 63.100 -0.037 0.000 0.779 179 P CB -0.044 31.630 31.700 -0.043 0.000 0.780 180 K N -1.317 119.097 120.400 0.024 0.000 2.458 180 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 180 K C 1.072 177.676 176.600 0.006 0.000 1.024 180 K CA 0.537 56.830 56.287 0.010 0.000 1.108 180 K CB -0.333 32.164 32.500 -0.005 0.000 0.846 180 K HN 0.086 nan 8.250 nan 0.000 0.518 181 G N 1.318 110.126 108.800 0.013 0.000 2.147 181 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.244 181 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.244 181 G C -0.043 174.867 174.900 0.017 0.000 1.005 181 G CA 0.032 45.138 45.100 0.010 0.000 0.713 181 G HN 0.139 nan 8.290 nan 0.000 0.515 182 V N 1.120 121.060 119.914 0.043 0.000 2.347 182 V HA 0.487 4.607 4.120 -0.000 0.000 0.280 182 V C 0.925 177.072 176.094 0.089 0.000 1.021 182 V CA -0.952 61.384 62.300 0.061 0.000 0.847 182 V CB 1.257 33.116 31.823 0.061 0.000 0.990 182 V HN 0.400 nan 8.190 nan 0.000 0.444 183 R N 2.984 123.510 120.500 0.044 0.000 2.582 183 R HA 0.688 5.028 4.340 -0.000 0.000 0.271 183 R C -1.077 175.251 176.300 0.047 0.000 1.078 183 R CA -0.445 55.670 56.100 0.025 0.000 1.127 183 R CB 1.403 31.693 30.300 -0.018 0.000 1.038 183 R HN 0.527 nan 8.270 nan 0.000 0.500 184 V N 2.934 122.863 119.914 0.025 0.000 2.567 184 V HA 0.349 4.469 4.120 -0.000 0.000 0.298 184 V C -0.551 175.513 176.094 -0.050 0.000 1.047 184 V CA -0.919 61.393 62.300 0.020 0.000 0.880 184 V CB 1.540 33.396 31.823 0.055 0.000 1.009 184 V HN 0.826 nan 8.190 nan 0.000 0.429 185 N N 2.000 120.646 118.700 -0.090 0.000 2.831 185 N HA 0.826 5.566 4.740 -0.000 0.000 0.276 185 N C -0.279 175.059 175.510 -0.286 0.000 1.416 185 N CA -0.356 52.575 53.050 -0.200 0.000 0.799 185 N CB 3.066 41.469 38.487 -0.140 0.000 1.554 185 N HN 0.811 nan 8.380 nan 0.000 0.541 186 G N -0.401 108.061 108.800 -0.564 0.000 2.788 186 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 186 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 186 G C -1.286 173.511 174.900 -0.173 0.000 1.392 186 G CA -0.630 44.236 45.100 -0.390 0.000 0.810 186 G HN 0.602 nan 8.290 nan 0.000 0.508 187 I N -2.619 117.996 120.570 0.075 0.000 2.892 187 I HA 0.783 4.953 4.170 -0.000 0.000 0.306 187 I C -1.336 174.896 176.117 0.193 0.000 1.078 187 I CA -1.429 59.955 61.300 0.139 0.000 1.032 187 I CB 2.445 40.493 38.000 0.080 0.000 1.229 187 I HN 0.305 nan 8.210 nan 0.000 0.435 188 L N 5.708 127.015 121.223 0.139 0.000 2.337 188 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 188 L C -0.029 176.878 176.870 0.061 0.000 1.018 188 L CA -0.675 54.216 54.840 0.085 0.000 0.876 188 L CB 1.052 43.141 42.059 0.051 0.000 1.236 188 L HN 0.587 nan 8.230 nan 0.000 0.436 189 I N -1.034 119.572 120.570 0.060 0.000 2.638 189 I HA 0.604 4.774 4.170 -0.000 0.000 0.286 189 I C 0.892 177.041 176.117 0.053 0.000 1.088 189 I CA -0.157 61.177 61.300 0.057 0.000 1.397 189 I CB 0.958 38.998 38.000 0.066 0.000 1.414 189 I HN 0.460 nan 8.210 nan 0.000 0.566 190 G N 5.377 114.205 108.800 0.047 0.000 2.928 190 G HA2 0.406 4.366 3.960 -0.000 0.000 0.163 190 G HA3 0.406 4.366 3.960 -0.000 0.000 0.163 190 G C -0.077 174.869 174.900 0.076 0.000 1.573 190 G CA -1.018 44.109 45.100 0.045 0.000 1.084 190 G HN 0.608 nan 8.290 nan 0.000 0.569 191 L N 0.913 122.170 121.223 0.056 0.000 2.278 191 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 191 L C -0.606 176.293 176.870 0.048 0.000 1.072 191 L CA -0.428 54.470 54.840 0.096 0.000 0.819 191 L CB 1.210 43.249 42.059 -0.034 0.000 1.176 191 L HN -0.034 nan 8.230 nan 0.000 0.435 192 V N 3.101 123.122 119.914 0.178 0.000 2.555 192 V HA 0.213 4.333 4.120 -0.000 0.000 0.302 192 V C 0.192 176.448 176.094 0.271 0.000 1.038 192 V CA -0.960 61.432 62.300 0.154 0.000 0.887 192 V CB 1.995 33.906 31.823 0.147 0.000 0.991 192 V HN 0.683 nan 8.190 nan 0.000 0.434 193 E N 2.607 122.935 120.200 0.212 0.000 2.502 193 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 193 E C 0.049 176.875 176.600 0.377 0.000 0.974 193 E CA 0.343 56.963 56.400 0.367 0.000 0.936 193 E CB 0.565 30.482 29.700 0.362 0.000 0.926 193 E HN 0.869 nan 8.360 nan 0.000 0.459 194 S N 0.407 116.388 115.700 0.469 0.000 2.615 194 S HA 0.414 4.884 4.470 -0.000 0.000 0.269 194 S C 0.926 175.650 174.600 0.207 0.000 1.161 194 S CA -0.551 57.814 58.200 0.274 0.000 0.817 194 S CB 1.151 64.493 63.200 0.238 0.000 1.131 194 S HN 0.478 nan 8.310 nan 0.000 0.467 195 G N 0.449 109.299 108.800 0.083 0.000 2.469 195 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 195 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 195 G C 1.129 176.064 174.900 0.058 0.000 1.150 195 G CA 1.388 46.506 45.100 0.031 0.000 0.763 195 G HN 0.854 nan 8.290 nan 0.000 0.561 196 Q N -0.752 119.064 119.800 0.028 0.000 2.077 196 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 196 Q C 2.318 178.320 176.000 0.004 0.000 0.989 196 Q CA 1.847 57.615 55.803 -0.058 0.000 0.853 196 Q CB -0.290 28.332 28.738 -0.194 0.000 0.907 196 Q HN 0.747 nan 8.270 nan 0.000 0.418 197 W N -0.062 121.375 121.300 0.229 0.000 2.402 197 W HA -0.087 4.572 4.660 -0.000 0.000 0.286 197 W C 2.397 179.199 176.519 0.472 0.000 1.221 197 W CA 0.630 58.215 57.345 0.400 0.000 1.257 197 W CB 0.115 29.873 29.460 0.496 0.000 1.120 197 W HN 0.148 nan 8.180 nan 0.000 0.551 198 R N 0.068 120.852 120.500 0.473 0.000 2.092 198 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 198 R C 2.138 178.547 176.300 0.181 0.000 1.119 198 R CA 1.219 57.429 56.100 0.183 0.000 0.970 198 R CB -0.324 29.863 30.300 -0.189 0.000 0.864 198 R HN 0.136 nan 8.270 nan 0.000 0.440 199 R N -0.178 120.395 120.500 0.120 0.000 2.092 199 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 199 R C 2.189 178.519 176.300 0.050 0.000 1.119 199 R CA 0.691 56.823 56.100 0.053 0.000 0.970 199 R CB -0.101 30.208 30.300 0.015 0.000 0.864 199 R HN 0.056 nan 8.270 nan 0.000 0.440 200 R N 0.514 121.095 120.500 0.134 0.000 2.073 200 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 200 R C 2.074 178.294 176.300 -0.134 0.000 1.134 200 R CA 1.387 57.587 56.100 0.166 0.000 0.952 200 R CB -0.750 29.861 30.300 0.518 0.000 0.850 200 R HN 0.223 nan 8.270 nan 0.000 0.433 201 F N 2.342 121.942 119.950 -0.583 0.000 2.161 201 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 201 F C 2.243 177.710 175.800 -0.555 0.000 1.089 201 F CA 1.579 58.854 58.000 -1.208 0.000 1.282 201 F CB -0.137 38.531 39.000 -0.552 0.000 1.010 201 F HN 0.004 nan 8.300 nan 0.000 0.485 202 E N 0.855 120.861 120.200 -0.323 0.000 2.153 202 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 202 E C 1.641 178.050 176.600 -0.319 0.000 0.988 202 E CA 1.099 57.303 56.400 -0.327 0.000 0.811 202 E CB -0.337 29.308 29.700 -0.092 0.000 0.746 202 E HN 0.444 nan 8.360 nan 0.000 0.466 203 A N 1.711 124.390 122.820 -0.234 0.000 2.462 203 A HA 0.083 4.402 4.320 -0.000 0.000 0.261 203 A C 0.691 178.198 177.584 -0.127 0.000 1.323 203 A CA -0.387 51.565 52.037 -0.141 0.000 0.913 203 A CB -0.440 18.526 19.000 -0.057 0.000 1.028 203 A HN 0.145 nan 8.150 nan 0.000 0.511 204 R N -0.460 119.885 120.500 -0.259 0.000 2.641 204 R HA 0.284 4.624 4.340 -0.000 0.000 0.269 204 R C -0.307 175.958 176.300 -0.058 0.000 1.074 204 R CA 0.061 56.090 56.100 -0.118 0.000 1.133 204 R CB 0.413 30.538 30.300 -0.291 0.000 1.029 204 R HN 0.100 nan 8.270 nan 0.000 0.488 205 E N 0.848 121.073 120.200 0.043 0.000 2.250 205 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 205 E C -0.311 176.305 176.600 0.027 0.000 0.986 205 E CA 0.917 57.333 56.400 0.027 0.000 0.849 205 E CB 0.284 30.012 29.700 0.048 0.000 0.797 205 E HN 0.661 nan 8.360 nan 0.000 0.482 206 E N 1.523 121.764 120.200 0.068 0.000 1.932 206 E HA 0.163 4.513 4.350 -0.000 0.000 0.259 206 E C 0.587 177.209 176.600 0.036 0.000 1.099 206 E CA -0.272 56.172 56.400 0.073 0.000 0.970 206 E CB 0.560 30.338 29.700 0.130 0.000 1.143 206 E HN 0.004 nan 8.360 nan 0.000 0.441 207 R N 1.307 121.800 120.500 -0.012 0.000 2.189 207 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 207 R C 1.074 177.376 176.300 0.005 0.000 1.092 207 R CA 0.755 56.826 56.100 -0.050 0.000 0.989 207 R CB 0.156 30.425 30.300 -0.051 0.000 0.876 207 R HN 0.415 nan 8.270 nan 0.000 0.457 208 E N 0.438 120.661 120.200 0.038 0.000 2.347 208 E HA -0.029 4.320 4.350 -0.000 0.000 0.196 208 E C 0.129 176.788 176.600 0.099 0.000 1.008 208 E CA 0.249 56.683 56.400 0.058 0.000 0.852 208 E CB -0.041 29.688 29.700 0.048 0.000 0.783 208 E HN 0.065 nan 8.360 nan 0.000 0.505 209 L N 2.924 124.229 121.223 0.138 0.000 2.331 209 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 209 L C 0.459 177.534 176.870 0.341 0.000 1.106 209 L CA -0.281 54.692 54.840 0.222 0.000 0.824 209 L CB 0.658 42.891 42.059 0.291 0.000 1.142 209 L HN -0.078 nan 8.230 nan 0.000 0.443 210 D N 1.103 121.698 120.400 0.325 0.000 2.451 210 D HA -0.053 4.587 4.640 -0.000 0.000 0.259 210 D C 1.054 177.585 176.300 0.386 0.000 1.201 210 D CA -0.560 53.681 54.000 0.401 0.000 1.028 210 D CB 0.240 41.175 40.800 0.224 0.000 1.095 210 D HN 0.618 nan 8.370 nan 0.000 0.539 211 W N 0.341 121.498 121.300 -0.238 0.000 2.325 211 W HA -0.278 4.382 4.660 0.000 0.000 0.299 211 W C 1.517 177.963 176.519 -0.122 0.000 1.215 211 W CA 2.090 59.057 57.345 -0.630 0.000 1.244 211 W CB -0.185 28.843 29.460 -0.720 0.000 1.140 211 W HN 0.504 nan 8.180 nan 0.000 0.523 212 A N 0.618 123.399 122.820 -0.065 0.000 1.872 212 A HA -0.232 4.088 4.320 -0.000 0.000 0.214 212 A C 1.912 179.428 177.584 -0.113 0.000 1.187 212 A CA 1.750 53.705 52.037 -0.137 0.000 0.614 212 A CB -0.941 18.051 19.000 -0.013 0.000 0.826 212 A HN 0.510 nan 8.150 nan 0.000 0.442 213 Q N -2.077 117.728 119.800 0.008 0.000 2.119 213 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 213 Q C 1.907 177.932 176.000 0.042 0.000 0.972 213 Q CA 1.536 57.356 55.803 0.028 0.000 0.847 213 Q CB -0.250 28.540 28.738 0.087 0.000 0.903 213 Q HN 0.854 nan 8.270 nan 0.000 0.433 214 W N 1.657 122.927 121.300 -0.050 0.000 2.353 214 W HA -0.212 4.448 4.660 0.000 0.000 0.319 214 W C 2.477 178.872 176.519 -0.207 0.000 1.207 214 W CA 2.483 59.816 57.345 -0.020 0.000 1.291 214 W CB -0.566 29.050 29.460 0.261 0.000 1.159 214 W HN 0.182 nan 8.180 nan 0.000 0.478 215 T N -1.167 113.241 114.554 -0.245 0.000 2.803 215 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 215 T C 1.842 176.247 174.700 -0.492 0.000 1.052 215 T CA 1.676 63.428 62.100 -0.580 0.000 1.136 215 T CB -1.068 67.289 68.868 -0.851 0.000 0.864 215 T HN 0.199 nan 8.240 nan 0.000 0.467 216 A N 1.358 123.972 122.820 -0.343 0.000 1.873 216 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 216 A C 2.457 179.880 177.584 -0.269 0.000 1.186 216 A CA 1.798 53.680 52.037 -0.259 0.000 0.616 216 A CB -0.968 17.932 19.000 -0.168 0.000 0.823 216 A HN 0.480 nan 8.150 nan 0.000 0.442 217 Q N -0.521 119.107 119.800 -0.285 0.000 2.124 217 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 217 Q C 1.932 177.709 176.000 -0.371 0.000 0.977 217 Q CA 1.283 56.919 55.803 -0.279 0.000 0.850 217 Q CB -0.386 28.203 28.738 -0.248 0.000 0.901 217 Q HN 0.562 nan 8.270 nan 0.000 0.429 218 L N -0.342 120.537 121.223 -0.574 0.000 2.046 218 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 218 L C 1.845 178.452 176.870 -0.438 0.000 1.077 218 L CA 2.197 56.662 54.840 -0.624 0.000 0.747 218 L CB -1.205 40.253 42.059 -1.001 0.000 0.896 218 L HN 0.314 nan 8.230 nan 0.000 0.432 219 A N 0.028 122.605 122.820 -0.405 0.000 1.969 219 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 219 A C 2.444 179.902 177.584 -0.210 0.000 1.169 219 A CA 1.419 53.278 52.037 -0.297 0.000 0.635 219 A CB -0.555 18.281 19.000 -0.272 0.000 0.810 219 A HN 0.508 nan 8.150 nan 0.000 0.445 220 R N -0.183 120.196 120.500 -0.202 0.000 2.075 220 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 220 R C 1.532 177.754 176.300 -0.130 0.000 1.126 220 R CA 1.608 57.621 56.100 -0.146 0.000 0.963 220 R CB -0.264 29.956 30.300 -0.132 0.000 0.858 220 R HN 0.473 nan 8.270 nan 0.000 0.435 221 N N 0.711 119.318 118.700 -0.155 0.000 2.289 221 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 221 N C 0.902 176.352 175.510 -0.100 0.000 1.016 221 N CA 0.975 53.952 53.050 -0.121 0.000 0.872 221 N CB 0.027 38.433 38.487 -0.136 0.000 0.973 221 N HN 0.121 nan 8.380 nan 0.000 0.433 222 K N 0.995 121.320 120.400 -0.125 0.000 2.444 222 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 222 K C -0.031 176.525 176.600 -0.073 0.000 1.024 222 K CA -0.009 56.223 56.287 -0.092 0.000 1.077 222 K CB 0.108 32.536 32.500 -0.121 0.000 0.833 222 K HN 0.264 nan 8.250 nan 0.000 0.517 223 Q N 0.381 120.133 119.800 -0.079 0.000 2.468 223 Q HA -0.177 4.163 4.340 -0.000 0.000 0.289 223 Q C -0.665 175.299 176.000 -0.060 0.000 1.299 223 Q CA 0.374 56.140 55.803 -0.061 0.000 0.838 223 Q CB -1.725 26.989 28.738 -0.040 0.000 1.195 223 Q HN 0.358 nan 8.270 nan 0.000 0.456 224 I N 0.439 120.961 120.570 -0.080 0.000 2.322 224 I HA 0.046 4.216 4.170 -0.000 0.000 0.292 224 I C -1.196 174.880 176.117 -0.069 0.000 1.060 224 I CA -2.060 59.195 61.300 -0.075 0.000 1.309 224 I CB 0.654 38.594 38.000 -0.099 0.000 1.415 224 I HN -0.028 nan 8.210 nan 0.000 0.492 225 P HA -0.222 nan 4.420 nan 0.000 0.217 225 P C 1.634 178.903 177.300 -0.052 0.000 1.158 225 P CA 1.528 64.600 63.100 -0.046 0.000 0.887 225 P CB 0.177 31.856 31.700 -0.035 0.000 0.792 226 L N -2.688 118.502 121.223 -0.054 0.000 2.549 226 L HA 0.027 4.367 4.340 -0.000 0.000 0.229 226 L C 1.360 178.187 176.870 -0.072 0.000 1.158 226 L CA 0.872 55.678 54.840 -0.056 0.000 0.842 226 L CB -1.311 40.717 42.059 -0.052 0.000 0.952 226 L HN 0.189 nan 8.230 nan 0.000 0.452 227 G N 1.721 110.469 108.800 -0.088 0.000 2.246 227 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 227 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 227 G C 0.191 175.010 174.900 -0.134 0.000 1.055 227 G CA 0.701 45.737 45.100 -0.107 0.000 0.851 227 G HN 0.635 nan 8.290 nan 0.000 0.500 228 R N -2.657 117.754 120.500 -0.149 0.000 2.728 228 R HA 0.673 5.013 4.340 -0.000 0.000 0.274 228 R C -1.001 175.183 176.300 -0.194 0.000 1.032 228 R CA -1.332 54.658 56.100 -0.183 0.000 0.866 228 R CB 0.379 30.595 30.300 -0.139 0.000 1.263 228 R HN 0.158 nan 8.270 nan 0.000 0.475 229 L N 1.216 122.291 121.223 -0.246 0.000 2.452 229 L HA 0.436 4.776 4.340 -0.000 0.000 0.267 229 L C 1.023 177.829 176.870 -0.107 0.000 1.188 229 L CA 1.024 55.730 54.840 -0.224 0.000 0.821 229 L CB 0.990 42.860 42.059 -0.315 0.000 1.102 229 L HN 0.864 nan 8.230 nan 0.000 0.470 230 G N 1.508 110.273 108.800 -0.058 0.000 2.572 230 G HA2 0.322 4.282 3.960 -0.000 0.000 0.261 230 G HA3 0.322 4.282 3.960 -0.000 0.000 0.261 230 G C -0.560 174.358 174.900 0.029 0.000 1.197 230 G CA -0.576 44.519 45.100 -0.008 0.000 0.870 230 G HN 0.539 nan 8.290 nan 0.000 0.548 231 K N 1.962 122.385 120.400 0.038 0.000 2.182 231 K HA 0.244 4.564 4.320 -0.000 0.000 0.262 231 K C -1.729 174.906 176.600 0.058 0.000 0.957 231 K CA -1.693 54.630 56.287 0.061 0.000 0.842 231 K CB 2.614 35.146 32.500 0.054 0.000 1.099 231 K HN 0.091 nan 8.250 nan 0.000 0.438 232 P HA -0.232 nan 4.420 nan 0.000 0.218 232 P C 1.199 178.524 177.300 0.042 0.000 1.154 232 P CA 1.209 64.343 63.100 0.056 0.000 0.872 232 P CB 0.130 31.861 31.700 0.052 0.000 0.790 233 I N -0.512 120.081 120.570 0.039 0.000 2.423 233 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 233 I C 1.883 178.020 176.117 0.033 0.000 1.151 233 I CA 1.654 62.975 61.300 0.035 0.000 1.421 233 I CB -0.147 37.874 38.000 0.035 0.000 1.079 233 I HN -0.030 nan 8.210 nan 0.000 0.431 234 E N 0.796 121.015 120.200 0.032 0.000 2.072 234 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 234 E C 2.295 178.913 176.600 0.029 0.000 0.985 234 E CA 1.128 57.543 56.400 0.025 0.000 0.801 234 E CB -0.265 29.446 29.700 0.019 0.000 0.750 234 E HN 0.625 nan 8.360 nan 0.000 0.452 235 A N 1.770 124.612 122.820 0.036 0.000 1.883 235 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 235 A C 2.443 180.052 177.584 0.041 0.000 1.186 235 A CA 1.834 53.895 52.037 0.040 0.000 0.624 235 A CB -0.772 18.255 19.000 0.045 0.000 0.822 235 A HN 0.295 nan 8.150 nan 0.000 0.444 236 A N -0.473 122.369 122.820 0.036 0.000 1.940 236 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 236 A C 2.226 179.837 177.584 0.046 0.000 1.176 236 A CA 1.693 53.750 52.037 0.033 0.000 0.631 236 A CB -0.446 18.568 19.000 0.024 0.000 0.814 236 A HN 0.552 nan 8.150 nan 0.000 0.446 237 R N -0.721 119.808 120.500 0.047 0.000 2.115 237 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 237 R C 2.381 178.733 176.300 0.087 0.000 1.111 237 R CA 1.146 57.282 56.100 0.059 0.000 0.976 237 R CB -0.344 29.980 30.300 0.040 0.000 0.870 237 R HN 0.524 nan 8.270 nan 0.000 0.445 238 A N 0.712 123.576 122.820 0.074 0.000 1.929 238 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 238 A C 2.054 179.724 177.584 0.143 0.000 1.176 238 A CA 0.887 52.986 52.037 0.104 0.000 0.628 238 A CB -0.301 18.738 19.000 0.065 0.000 0.816 238 A HN 0.160 nan 8.150 nan 0.000 0.444 239 I N -0.340 120.284 120.570 0.090 0.000 2.179 239 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 239 I C 2.454 178.613 176.117 0.071 0.000 1.088 239 I CA 1.061 62.401 61.300 0.066 0.000 1.357 239 I CB -0.341 37.683 38.000 0.039 0.000 1.051 239 I HN 0.297 nan 8.210 nan 0.000 0.409 240 L N -0.179 121.093 121.223 0.082 0.000 2.012 240 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 240 L C 2.660 179.598 176.870 0.112 0.000 1.073 240 L CA 1.677 56.565 54.840 0.080 0.000 0.748 240 L CB -0.592 41.517 42.059 0.084 0.000 0.891 240 L HN 0.211 nan 8.230 nan 0.000 0.431 241 F N 0.311 120.273 119.950 0.019 0.000 2.063 241 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 241 F C 2.216 178.025 175.800 0.014 0.000 1.109 241 F CA 1.695 59.707 58.000 0.020 0.000 1.212 241 F CB -0.213 38.797 39.000 0.017 0.000 0.973 241 F HN -0.073 nan 8.300 nan 0.000 0.480 242 L N 0.080 121.304 121.223 0.003 0.000 2.141 242 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 242 L C 2.688 179.490 176.870 -0.113 0.000 1.094 242 L CA 1.779 56.558 54.840 -0.101 0.000 0.763 242 L CB -2.319 39.742 42.059 0.003 0.000 0.908 242 L HN 0.319 nan 8.230 nan 0.000 0.437 243 A N -0.808 121.977 122.820 -0.058 0.000 2.014 243 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 243 A C 1.497 179.049 177.584 -0.054 0.000 1.163 243 A CA 0.880 52.891 52.037 -0.044 0.000 0.652 243 A CB -0.327 18.662 19.000 -0.018 0.000 0.808 243 A HN 0.495 nan 8.150 nan 0.000 0.449 244 S N -1.532 114.121 115.700 -0.077 0.000 2.713 244 S HA 0.508 4.978 4.470 -0.000 0.000 0.283 244 S C -2.181 172.360 174.600 -0.098 0.000 1.161 244 S CA -1.271 56.902 58.200 -0.046 0.000 0.999 244 S CB 1.154 64.359 63.200 0.008 0.000 1.039 244 S HN -0.008 nan 8.310 nan 0.000 0.548 245 P HA 0.073 nan 4.420 nan 0.000 0.231 245 P C 1.148 178.362 177.300 -0.144 0.000 1.158 245 P CA 0.567 63.627 63.100 -0.066 0.000 0.763 245 P CB -0.144 31.554 31.700 -0.003 0.000 0.805 246 L N -0.628 120.484 121.223 -0.186 0.000 2.187 246 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 246 L C 1.410 178.050 176.870 -0.382 0.000 1.100 246 L CA 1.721 56.426 54.840 -0.225 0.000 0.765 246 L CB -0.821 41.168 42.059 -0.117 0.000 0.904 246 L HN 0.132 nan 8.230 nan 0.000 0.437 247 S N -1.439 113.931 115.700 -0.551 0.000 2.526 247 S HA 0.393 4.863 4.470 -0.000 0.000 0.245 247 S C 1.305 175.792 174.600 -0.189 0.000 1.103 247 S CA 0.018 57.909 58.200 -0.516 0.000 1.095 247 S CB 0.787 63.479 63.200 -0.847 0.000 0.826 247 S HN 0.193 nan 8.310 nan 0.000 0.468 248 A N 0.682 123.444 122.820 -0.098 0.000 2.125 248 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 248 A C 1.289 178.929 177.584 0.093 0.000 1.156 248 A CA 0.990 53.019 52.037 -0.013 0.000 0.671 248 A CB -0.667 18.332 19.000 -0.002 0.000 0.794 248 A HN 0.714 nan 8.150 nan 0.000 0.459 249 Y N 0.364 120.630 120.300 -0.056 0.000 2.658 249 Y HA 0.275 4.825 4.550 -0.000 0.000 0.276 249 Y C -0.157 175.736 175.900 -0.012 0.000 1.167 249 Y CA -0.287 57.798 58.100 -0.024 0.000 1.230 249 Y CB 0.155 38.610 38.460 -0.010 0.000 1.144 249 Y HN 0.075 nan 8.280 nan 0.000 0.529 250 T N 0.226 114.749 114.554 -0.053 0.000 2.815 250 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 250 T C -0.705 173.944 174.700 -0.085 0.000 1.000 250 T CA -0.418 61.641 62.100 -0.068 0.000 0.958 250 T CB 1.561 70.424 68.868 -0.009 0.000 0.944 250 T HN 0.091 nan 8.240 nan 0.000 0.442 251 T N 1.202 115.700 114.554 -0.093 0.000 2.932 251 T HA 0.557 4.907 4.350 -0.000 0.000 0.318 251 T C 0.703 175.377 174.700 -0.044 0.000 1.265 251 T CA 0.628 62.688 62.100 -0.067 0.000 1.036 251 T CB 0.993 69.821 68.868 -0.067 0.000 1.209 251 T HN 1.054 nan 8.240 nan 0.000 0.484 252 G N 2.307 111.088 108.800 -0.033 0.000 2.198 252 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 252 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 252 G C 0.170 175.084 174.900 0.023 0.000 1.025 252 G CA 0.913 46.011 45.100 -0.003 0.000 0.769 252 G HN 1.573 nan 8.290 nan 0.000 0.507 253 S N -1.603 114.089 115.700 -0.013 0.000 2.745 253 S HA 0.886 5.356 4.470 -0.000 0.000 0.306 253 S C -0.636 173.934 174.600 -0.050 0.000 1.137 253 S CA -0.666 57.563 58.200 0.049 0.000 0.900 253 S CB 2.326 65.551 63.200 0.042 0.000 1.176 253 S HN 0.499 nan 8.310 nan 0.000 0.520 254 H N -1.102 117.986 119.070 0.031 0.000 2.895 254 H HA 0.645 5.201 4.556 -0.000 0.000 0.373 254 H C -1.060 174.296 175.328 0.046 0.000 1.174 254 H CA -0.552 55.517 56.048 0.034 0.000 1.144 254 H CB 1.487 31.260 29.762 0.019 0.000 1.793 254 H HN 0.582 nan 8.280 nan 0.000 0.551 255 I N 1.440 122.097 120.570 0.146 0.000 2.404 255 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 255 I C -0.439 175.735 176.117 0.095 0.000 0.992 255 I CA -0.776 60.586 61.300 0.103 0.000 1.149 255 I CB 1.562 39.614 38.000 0.087 0.000 1.315 255 I HN 0.547 nan 8.210 nan 0.000 0.446 256 D N 6.359 126.799 120.400 0.067 0.000 2.343 256 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 256 D C -0.436 175.885 176.300 0.034 0.000 1.187 256 D CA 0.017 54.048 54.000 0.051 0.000 0.875 256 D CB 1.367 42.190 40.800 0.038 0.000 1.136 256 D HN 0.156 nan 8.370 nan 0.000 0.469 257 V N 3.733 123.669 119.914 0.036 0.000 2.572 257 V HA 0.097 4.216 4.120 -0.000 0.000 0.274 257 V C 1.011 177.118 176.094 0.022 0.000 1.075 257 V CA -0.184 62.132 62.300 0.026 0.000 1.237 257 V CB 0.191 32.034 31.823 0.033 0.000 1.517 257 V HN 0.632 nan 8.190 nan 0.000 0.616 258 S N -0.583 115.125 115.700 0.014 0.000 2.666 258 S HA 0.375 4.845 4.470 -0.000 0.000 0.239 258 S C 1.433 176.028 174.600 -0.009 0.000 1.031 258 S CA 0.473 58.678 58.200 0.008 0.000 1.015 258 S CB 0.848 64.056 63.200 0.014 0.000 0.981 258 S HN 1.422 nan 8.310 nan 0.000 0.547 259 G N 0.921 109.712 108.800 -0.014 0.000 2.179 259 G HA2 0.117 4.077 3.960 -0.000 0.000 0.257 259 G HA3 0.117 4.077 3.960 -0.000 0.000 0.257 259 G C 1.056 175.940 174.900 -0.026 0.000 1.010 259 G CA 0.296 45.380 45.100 -0.027 0.000 0.736 259 G HN 1.951 nan 8.290 nan 0.000 0.513 260 G N -1.660 107.131 108.800 -0.016 0.000 2.134 260 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.209 260 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.209 260 G C 1.089 175.983 174.900 -0.010 0.000 0.993 260 G CA 0.697 45.789 45.100 -0.013 0.000 0.669 260 G HN 1.135 nan 8.290 nan 0.000 0.519 261 L N 0.694 121.913 121.223 -0.006 0.000 2.217 261 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 261 L C 2.014 178.890 176.870 0.010 0.000 1.107 261 L CA 1.234 56.073 54.840 -0.002 0.000 0.783 261 L CB -0.081 41.978 42.059 0.001 0.000 0.919 261 L HN 0.403 nan 8.230 nan 0.000 0.442 262 S N 0.237 115.948 115.700 0.018 0.000 2.443 262 S HA 0.064 4.534 4.470 -0.000 0.000 0.284 262 S C 1.356 175.981 174.600 0.041 0.000 1.206 262 S CA -0.638 57.582 58.200 0.034 0.000 1.074 262 S CB 0.377 63.604 63.200 0.044 0.000 0.963 262 S HN 0.162 nan 8.310 nan 0.000 0.501 263 R N 2.803 123.332 120.500 0.048 0.000 2.189 263 R HA -0.021 4.318 4.340 -0.000 0.000 0.218 263 R C 0.584 176.922 176.300 0.064 0.000 1.074 263 R CA 0.532 56.658 56.100 0.043 0.000 0.991 263 R CB -0.908 29.416 30.300 0.039 0.000 0.883 263 R HN 0.795 nan 8.270 nan 0.000 0.457 264 H N 0.351 119.417 119.070 -0.006 0.000 2.652 264 H HA 0.407 4.963 4.556 -0.000 0.000 0.349 264 H C -0.383 174.942 175.328 -0.004 0.000 1.099 264 H CA 0.129 56.174 56.048 -0.005 0.000 1.417 264 H CB 0.877 30.635 29.762 -0.007 0.000 1.457 264 H HN 0.180 nan 8.280 nan 0.000 0.568 265 A N 0.000 122.530 122.820 -0.483 0.000 2.254 265 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 265 A CA 0.000 51.859 52.037 -0.297 0.000 0.836 265 A CB 0.000 18.893 19.000 -0.178 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486