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 1j2t_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.020 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 S N 1.141 116.870 115.700 0.049 0.000 2.554 4 S HA -0.012 4.457 4.470 -0.002 0.000 0.290 4 S C 1.098 175.711 174.600 0.022 0.000 1.309 4 S CA 0.294 58.543 58.200 0.082 0.000 1.047 4 S CB 0.476 63.769 63.200 0.154 0.000 0.828 4 S HN 0.494 nan 8.310 nan 0.000 0.509 5 V N 2.807 122.678 119.914 -0.073 0.000 3.647 5 V HA 0.445 4.564 4.120 -0.002 0.000 0.279 5 V C 0.033 175.957 176.094 -0.284 0.000 1.314 5 V CA -0.032 62.142 62.300 -0.209 0.000 1.125 5 V CB -1.004 30.621 31.823 -0.330 0.000 0.907 5 V HN 0.625 nan 8.190 nan 0.000 0.434 6 F N 0.016 119.987 119.950 0.035 0.000 2.411 6 F HA 0.498 5.024 4.527 -0.002 0.000 0.355 6 F C 1.483 177.315 175.800 0.052 0.000 1.117 6 F CA -0.251 57.773 58.000 0.040 0.000 1.139 6 F CB 1.770 40.787 39.000 0.029 0.000 1.120 6 F HN -0.196 nan 8.300 nan 0.000 0.493 7 V N 3.443 123.491 119.914 0.223 0.000 2.324 7 V HA -0.301 3.818 4.120 -0.002 0.000 0.250 7 V C 2.352 178.515 176.094 0.114 0.000 1.060 7 V CA 2.422 64.821 62.300 0.165 0.000 1.042 7 V CB -1.096 30.800 31.823 0.122 0.000 0.650 7 V HN 1.072 nan 8.190 nan 0.000 0.450 8 G N -0.774 108.103 108.800 0.129 0.000 2.462 8 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 8 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 8 G C 1.338 176.279 174.900 0.068 0.000 1.121 8 G CA 0.703 45.846 45.100 0.070 0.000 0.758 8 G HN 0.616 nan 8.290 nan 0.000 0.559 9 E N -0.564 119.703 120.200 0.113 0.000 2.474 9 E HA 0.245 4.594 4.350 -0.002 0.000 0.195 9 E C 0.315 176.966 176.600 0.086 0.000 1.039 9 E CA -0.350 56.105 56.400 0.093 0.000 0.881 9 E CB 0.314 30.089 29.700 0.126 0.000 0.970 9 E HN 0.337 nan 8.360 nan 0.000 0.486 10 L N 1.058 122.338 121.223 0.094 0.000 2.375 10 L HA 0.276 4.615 4.340 -0.002 0.000 0.268 10 L C 0.883 177.797 176.870 0.073 0.000 1.058 10 L CA -0.833 54.057 54.840 0.084 0.000 0.803 10 L CB 1.263 43.395 42.059 0.122 0.000 1.212 10 L HN -0.015 nan 8.230 nan 0.000 0.451 11 T N -3.142 111.439 114.554 0.045 0.000 2.849 11 T HA 0.042 4.391 4.350 -0.002 0.000 0.284 11 T C 1.214 175.963 174.700 0.082 0.000 1.004 11 T CA -0.644 61.477 62.100 0.035 0.000 1.021 11 T CB 0.866 69.692 68.868 -0.069 0.000 1.013 11 T HN 0.814 nan 8.240 nan 0.000 0.527 12 W N 1.214 122.526 121.300 0.021 0.000 2.374 12 W HA -0.043 4.617 4.660 -0.001 0.000 0.288 12 W C 1.072 177.634 176.519 0.072 0.000 1.218 12 W CA 0.567 57.931 57.345 0.032 0.000 1.245 12 W CB -0.747 28.706 29.460 -0.011 0.000 1.126 12 W HN 0.496 nan 8.180 nan 0.000 0.545 13 K N 1.378 121.355 120.400 -0.704 0.000 2.057 13 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 13 K C 1.839 178.297 176.600 -0.236 0.000 1.050 13 K CA 1.851 57.731 56.287 -0.679 0.000 0.935 13 K CB -0.620 31.424 32.500 -0.760 0.000 0.715 13 K HN 0.348 nan 8.250 nan 0.000 0.439 14 E N -0.173 119.945 120.200 -0.136 0.000 2.051 14 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 14 E C 2.000 178.610 176.600 0.016 0.000 0.991 14 E CA 1.185 57.556 56.400 -0.049 0.000 0.799 14 E CB -0.282 29.408 29.700 -0.016 0.000 0.748 14 E HN 0.289 nan 8.360 nan 0.000 0.449 15 Y N 1.859 122.143 120.300 -0.028 0.000 2.114 15 Y HA -0.267 4.281 4.550 -0.002 0.000 0.284 15 Y C 2.311 178.215 175.900 0.006 0.000 1.143 15 Y CA 2.108 60.210 58.100 0.005 0.000 1.135 15 Y CB -0.118 38.361 38.460 0.032 0.000 0.980 15 Y HN -0.003 nan 8.280 nan 0.000 0.499 16 E N 0.037 120.285 120.200 0.079 0.000 2.097 16 E HA -0.289 4.060 4.350 -0.002 0.000 0.196 16 E C 2.219 178.766 176.600 -0.088 0.000 1.000 16 E CA 1.336 57.745 56.400 0.015 0.000 0.804 16 E CB -0.378 29.420 29.700 0.162 0.000 0.740 16 E HN 0.592 nan 8.360 nan 0.000 0.454 17 A N 1.050 123.817 122.820 -0.089 0.000 1.930 17 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 17 A C 2.133 179.649 177.584 -0.114 0.000 1.175 17 A CA 0.989 52.971 52.037 -0.091 0.000 0.627 17 A CB -0.316 18.632 19.000 -0.086 0.000 0.815 17 A HN 0.106 nan 8.150 nan 0.000 0.443 18 R N -0.395 120.014 120.500 -0.152 0.000 2.092 18 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 18 R C 2.060 178.236 176.300 -0.207 0.000 1.119 18 R CA 1.405 57.406 56.100 -0.166 0.000 0.970 18 R CB -1.151 29.050 30.300 -0.165 0.000 0.864 18 R HN 0.433 nan 8.270 nan 0.000 0.440 19 V N 1.072 120.806 119.914 -0.300 0.000 2.453 19 V HA -0.122 3.997 4.120 -0.002 0.000 0.247 19 V C 2.435 178.444 176.094 -0.141 0.000 1.048 19 V CA 1.556 63.702 62.300 -0.257 0.000 1.049 19 V CB -0.735 30.892 31.823 -0.325 0.000 0.672 19 V HN 0.270 nan 8.190 nan 0.000 0.457 20 A N 0.184 122.937 122.820 -0.111 0.000 2.019 20 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 20 A C 2.392 179.939 177.584 -0.061 0.000 1.164 20 A CA 1.673 53.672 52.037 -0.063 0.000 0.644 20 A CB -0.579 18.394 19.000 -0.045 0.000 0.805 20 A HN 0.556 nan 8.150 nan 0.000 0.449 21 A N -1.832 120.942 122.820 -0.077 0.000 2.024 21 A HA 0.267 4.586 4.320 -0.002 0.000 0.220 21 A C 2.163 179.710 177.584 -0.061 0.000 1.164 21 A CA 1.937 53.935 52.037 -0.065 0.000 0.643 21 A CB -0.740 18.217 19.000 -0.071 0.000 0.806 21 A HN 1.805 nan 8.150 nan 0.000 0.451 22 G N -0.745 108.011 108.800 -0.073 0.000 2.339 22 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.209 22 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.209 22 G C 0.286 175.135 174.900 -0.083 0.000 1.015 22 G CA 0.753 45.813 45.100 -0.067 0.000 0.635 22 G HN 0.906 nan 8.290 nan 0.000 0.499 23 D N -0.017 120.327 120.400 -0.092 0.000 2.571 23 D HA 0.380 5.019 4.640 -0.002 0.000 0.239 23 D C 0.668 176.878 176.300 -0.149 0.000 1.267 23 D CA 0.022 53.959 54.000 -0.105 0.000 0.823 23 D CB -0.689 40.075 40.800 -0.061 0.000 1.056 23 D HN 0.477 nan 8.370 nan 0.000 0.494 24 C N 1.231 120.432 119.300 -0.166 0.000 2.633 24 C HA 0.305 4.764 4.460 -0.002 0.000 0.415 24 C C 0.373 175.213 174.990 -0.251 0.000 1.393 24 C CA -0.169 58.740 59.018 -0.181 0.000 1.700 24 C CB -0.749 26.881 27.740 -0.184 0.000 2.541 24 C HN 0.221 nan 8.230 nan 0.000 0.603 25 V N 8.766 128.544 119.914 -0.226 0.000 2.394 25 V HA 0.394 4.513 4.120 -0.002 0.000 0.282 25 V C 0.284 176.281 176.094 -0.162 0.000 1.031 25 V CA -0.212 61.915 62.300 -0.289 0.000 0.881 25 V CB 1.246 32.944 31.823 -0.209 0.000 0.982 25 V HN 0.727 nan 8.190 nan 0.000 0.451 26 L N 5.775 126.909 121.223 -0.148 0.000 2.331 26 L HA 0.683 5.022 4.340 -0.002 0.000 0.275 26 L C -0.298 176.573 176.870 0.002 0.000 1.022 26 L CA -0.476 54.350 54.840 -0.024 0.000 0.812 26 L CB 1.767 43.857 42.059 0.052 0.000 1.257 26 L HN 0.485 nan 8.230 nan 0.000 0.435 27 M N 4.170 123.789 119.600 0.033 0.000 2.326 27 M HA 0.438 4.917 4.480 -0.002 0.000 0.306 27 M C -1.420 174.924 176.300 0.074 0.000 1.054 27 M CA -0.625 54.703 55.300 0.046 0.000 0.922 27 M CB 2.825 35.434 32.600 0.014 0.000 1.632 27 M HN 0.279 nan 8.290 nan 0.000 0.436 28 L N 5.762 127.038 121.223 0.089 0.000 2.345 28 L HA 0.655 4.994 4.340 -0.002 0.000 0.274 28 L C -2.694 174.239 176.870 0.105 0.000 0.999 28 L CA -1.541 53.361 54.840 0.103 0.000 0.849 28 L CB 1.431 43.555 42.059 0.107 0.000 1.220 28 L HN 0.289 nan 8.230 nan 0.000 0.422 29 P HA 0.257 nan 4.420 nan 0.000 0.276 29 P C -1.219 176.156 177.300 0.126 0.000 1.230 29 P CA -0.138 63.033 63.100 0.118 0.000 0.776 29 P CB 1.244 33.014 31.700 0.116 0.000 0.888 30 V N 3.340 123.345 119.914 0.152 0.000 2.380 30 V HA 0.617 4.736 4.120 -0.002 0.000 0.286 30 V C 0.768 176.989 176.094 0.212 0.000 1.015 30 V CA -0.150 62.251 62.300 0.167 0.000 0.834 30 V CB 1.136 33.063 31.823 0.172 0.000 1.009 30 V HN 0.781 nan 8.190 nan 0.000 0.428 31 G N 2.973 111.874 108.800 0.167 0.000 3.247 31 G HA2 0.972 4.931 3.960 -0.002 0.000 0.163 31 G HA3 0.972 4.931 3.960 -0.002 0.000 0.163 31 G C -0.477 174.474 174.900 0.085 0.000 1.206 31 G CA -0.124 45.078 45.100 0.169 0.000 0.918 31 G HN 1.257 nan 8.290 nan 0.000 0.625 32 A N -1.902 120.896 122.820 -0.037 0.000 2.567 32 A HA 0.560 4.879 4.320 -0.002 0.000 0.291 32 A C -2.202 175.281 177.584 -0.168 0.000 1.048 32 A CA -0.470 51.452 52.037 -0.193 0.000 0.661 32 A CB 1.267 19.895 19.000 -0.620 0.000 1.288 32 A HN 1.401 nan 8.150 nan 0.000 0.424 33 L N 1.090 122.205 121.223 -0.180 0.000 2.295 33 L HA 0.804 5.143 4.340 -0.002 0.000 0.281 33 L C -0.220 176.632 176.870 -0.030 0.000 1.018 33 L CA 0.304 55.069 54.840 -0.125 0.000 0.841 33 L CB 0.792 42.743 42.059 -0.180 0.000 1.218 33 L HN 0.804 nan 8.230 nan 0.000 0.424 34 E N 2.564 122.796 120.200 0.053 0.000 2.352 34 E HA 0.319 4.668 4.350 -0.002 0.000 0.280 34 E C -1.389 175.316 176.600 0.174 0.000 0.930 34 E CA -0.838 55.613 56.400 0.085 0.000 0.765 34 E CB 1.487 31.232 29.700 0.074 0.000 1.219 34 E HN 0.650 nan 8.360 nan 0.000 0.434 35 Q N 2.056 121.883 119.800 0.045 0.000 2.315 35 Q HA 0.069 4.409 4.340 -0.002 0.000 0.289 35 Q C -0.959 175.012 176.000 -0.049 0.000 1.044 35 Q CA 0.914 56.716 55.803 -0.001 0.000 0.920 35 Q CB 0.356 28.996 28.738 -0.164 0.000 1.214 35 Q HN 0.520 nan 8.270 nan 0.000 0.392 36 H N 1.913 120.934 119.070 -0.082 0.000 2.779 36 H HA 0.488 5.043 4.556 -0.002 0.000 0.230 36 H C 0.196 175.412 175.328 -0.187 0.000 1.365 36 H CA 0.401 56.326 56.048 -0.205 0.000 1.086 36 H CB 0.676 30.311 29.762 -0.212 0.000 2.038 36 H HN 1.118 nan 8.280 nan 0.000 0.558 37 G N -0.439 108.354 108.800 -0.011 0.000 2.725 37 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.220 37 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.220 37 G C 0.429 175.488 174.900 0.265 0.000 1.357 37 G CA -0.097 45.094 45.100 0.152 0.000 0.866 37 G HN 0.629 nan 8.290 nan 0.000 0.548 38 H N 0.345 119.523 119.070 0.180 0.000 2.535 38 H HA -0.023 4.532 4.556 -0.002 0.000 0.273 38 H C 2.004 177.414 175.328 0.138 0.000 0.983 38 H CA 1.117 57.249 56.048 0.140 0.000 1.238 38 H CB 0.193 30.039 29.762 0.140 0.000 1.412 38 H HN 0.649 nan 8.280 nan 0.000 0.562 39 H N -1.190 117.968 119.070 0.145 0.000 2.652 39 H HA 0.287 4.842 4.556 -0.002 0.000 0.274 39 H C 0.286 175.646 175.328 0.053 0.000 1.021 39 H CA -0.163 55.934 56.048 0.081 0.000 1.187 39 H CB 0.425 30.221 29.762 0.056 0.000 1.505 39 H HN 0.191 nan 8.280 nan 0.000 0.530 40 M N 1.443 120.805 119.600 -0.396 0.000 2.575 40 M HA 0.391 4.870 4.480 -0.002 0.000 0.284 40 M C -0.458 175.747 176.300 -0.159 0.000 1.253 40 M CA -0.783 54.325 55.300 -0.319 0.000 0.861 40 M CB 2.655 34.958 32.600 -0.495 0.000 1.733 40 M HN 0.286 nan 8.290 nan 0.000 0.462 41 C N 0.822 120.045 119.300 -0.129 0.000 2.560 41 C HA 0.424 4.883 4.460 -0.002 0.000 0.334 41 C C 1.237 176.173 174.990 -0.091 0.000 1.404 41 C CA -0.543 58.419 59.018 -0.093 0.000 2.410 41 C CB 0.039 27.719 27.740 -0.100 0.000 2.268 41 C HN 1.011 nan 8.230 nan 0.000 0.673 42 M N 1.464 121.032 119.600 -0.053 0.000 2.441 42 M HA 0.061 4.540 4.480 -0.002 0.000 0.244 42 M C 1.509 177.778 176.300 -0.052 0.000 1.122 42 M CA 0.497 55.803 55.300 0.009 0.000 1.041 42 M CB -0.621 31.995 32.600 0.027 0.000 1.438 42 M HN 0.922 nan 8.290 nan 0.000 0.484 43 N N -0.151 118.471 118.700 -0.130 0.000 2.276 43 N HA 0.045 4.784 4.740 -0.002 0.000 0.212 43 N C 0.979 176.388 175.510 -0.168 0.000 1.127 43 N CA -0.236 52.725 53.050 -0.148 0.000 0.834 43 N CB 0.256 38.645 38.487 -0.164 0.000 1.014 43 N HN -0.003 nan 8.380 nan 0.000 0.491 44 V N 1.633 121.388 119.914 -0.265 0.000 2.278 44 V HA -0.298 3.821 4.120 -0.002 0.000 0.251 44 V C 1.575 177.634 176.094 -0.058 0.000 1.062 44 V CA 2.058 64.196 62.300 -0.269 0.000 1.038 44 V CB -0.495 30.915 31.823 -0.688 0.000 0.646 44 V HN 0.377 nan 8.190 nan 0.000 0.447 45 D N -0.689 119.730 120.400 0.031 0.000 2.310 45 D HA -0.076 4.563 4.640 -0.002 0.000 0.212 45 D C 1.883 178.282 176.300 0.166 0.000 0.965 45 D CA 0.808 54.944 54.000 0.227 0.000 0.879 45 D CB 0.007 40.998 40.800 0.319 0.000 0.921 45 D HN 0.383 nan 8.370 nan 0.000 0.510 46 V N 0.164 120.105 119.914 0.046 0.000 2.436 46 V HA -0.054 4.065 4.120 -0.002 0.000 0.240 46 V C 2.544 178.643 176.094 0.008 0.000 1.040 46 V CA 0.486 62.798 62.300 0.020 0.000 1.052 46 V CB -0.306 31.485 31.823 -0.052 0.000 0.707 46 V HN 0.144 nan 8.190 nan 0.000 0.469 47 L N -0.279 120.916 121.223 -0.047 0.000 2.013 47 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 47 L C 2.460 179.364 176.870 0.057 0.000 1.073 47 L CA 1.735 56.544 54.840 -0.053 0.000 0.753 47 L CB -0.572 41.373 42.059 -0.189 0.000 0.890 47 L HN 0.316 nan 8.230 nan 0.000 0.432 48 L N -0.444 120.802 121.223 0.038 0.000 1.988 48 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 48 L C -0.076 176.668 176.870 -0.210 0.000 1.071 48 L CA 1.293 56.099 54.840 -0.056 0.000 0.744 48 L CB -2.070 39.970 42.059 -0.033 0.000 0.893 48 L HN 0.235 nan 8.230 nan 0.000 0.433 49 P HA -0.121 nan 4.420 nan 0.000 0.218 49 P C 1.533 178.825 177.300 -0.013 0.000 1.149 49 P CA 1.457 64.491 63.100 -0.110 0.000 0.817 49 P CB -0.185 31.577 31.700 0.102 0.000 0.785 50 T N 0.055 114.637 114.554 0.047 0.000 2.746 50 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 50 T C 2.037 176.817 174.700 0.133 0.000 1.039 50 T CA 1.732 63.904 62.100 0.120 0.000 1.142 50 T CB -0.833 68.113 68.868 0.130 0.000 0.866 50 T HN 0.082 nan 8.240 nan 0.000 0.444 51 A N 0.935 123.817 122.820 0.104 0.000 1.933 51 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 51 A C 2.570 180.159 177.584 0.007 0.000 1.175 51 A CA 1.266 53.358 52.037 0.092 0.000 0.628 51 A CB -0.927 18.126 19.000 0.089 0.000 0.814 51 A HN 0.361 nan 8.150 nan 0.000 0.444 52 V N -1.027 118.854 119.914 -0.054 0.000 2.358 52 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 52 V C 2.635 178.695 176.094 -0.058 0.000 1.047 52 V CA 1.889 64.143 62.300 -0.077 0.000 1.035 52 V CB -1.139 30.602 31.823 -0.136 0.000 0.658 52 V HN 0.702 nan 8.190 nan 0.000 0.452 53 C N -0.184 119.093 119.300 -0.038 0.000 2.413 53 C HA -0.201 4.258 4.460 -0.002 0.000 0.276 53 C C 2.840 177.772 174.990 -0.096 0.000 1.236 53 C CA 1.668 60.658 59.018 -0.047 0.000 1.735 53 C CB -0.892 26.845 27.740 -0.006 0.000 2.031 53 C HN 0.601 nan 8.230 nan 0.000 0.474 54 K N 0.411 120.761 120.400 -0.083 0.000 2.032 54 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 54 K C 2.255 178.785 176.600 -0.117 0.000 1.048 54 K CA 1.592 57.778 56.287 -0.169 0.000 0.927 54 K CB -0.185 32.321 32.500 0.009 0.000 0.712 54 K HN 0.439 nan 8.250 nan 0.000 0.441 55 R N -0.010 120.452 120.500 -0.063 0.000 2.075 55 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 55 R C 2.331 178.593 176.300 -0.063 0.000 1.126 55 R CA 1.313 57.381 56.100 -0.054 0.000 0.963 55 R CB -0.301 29.974 30.300 -0.041 0.000 0.858 55 R HN 0.039 nan 8.270 nan 0.000 0.435 56 V N 0.976 120.848 119.914 -0.071 0.000 2.295 56 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 56 V C 2.384 178.435 176.094 -0.072 0.000 1.049 56 V CA 2.045 64.303 62.300 -0.070 0.000 1.024 56 V CB -0.722 31.053 31.823 -0.080 0.000 0.648 56 V HN 0.446 nan 8.190 nan 0.000 0.447 57 A N -0.557 122.205 122.820 -0.097 0.000 1.902 57 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 57 A C 2.158 179.684 177.584 -0.095 0.000 1.181 57 A CA 1.971 53.943 52.037 -0.109 0.000 0.623 57 A CB -0.507 18.388 19.000 -0.174 0.000 0.818 57 A HN 0.630 nan 8.150 nan 0.000 0.443 58 E N -0.660 119.482 120.200 -0.096 0.000 2.085 58 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 58 E C 2.381 178.951 176.600 -0.050 0.000 0.994 58 E CA 1.101 57.459 56.400 -0.070 0.000 0.801 58 E CB -0.141 29.524 29.700 -0.058 0.000 0.743 58 E HN 0.477 nan 8.360 nan 0.000 0.453 59 R N 0.373 120.845 120.500 -0.046 0.000 2.073 59 R HA -0.055 4.284 4.340 -0.002 0.000 0.229 59 R C 2.455 178.737 176.300 -0.030 0.000 1.120 59 R CA 1.302 57.382 56.100 -0.034 0.000 0.967 59 R CB -0.193 30.089 30.300 -0.031 0.000 0.862 59 R HN 0.351 nan 8.270 nan 0.000 0.436 60 I N -3.612 116.938 120.570 -0.033 0.000 4.018 60 I HA 0.373 4.542 4.170 -0.002 0.000 0.337 60 I C 0.528 176.627 176.117 -0.030 0.000 1.327 60 I CA 0.385 61.671 61.300 -0.024 0.000 1.100 60 I CB 0.791 38.783 38.000 -0.013 0.000 1.025 60 I HN 0.159 nan 8.210 nan 0.000 0.396 61 G N 1.929 110.703 108.800 -0.042 0.000 2.212 61 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.255 61 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.255 61 G C 0.167 175.032 174.900 -0.057 0.000 1.062 61 G CA 0.134 45.206 45.100 -0.048 0.000 0.815 61 G HN 0.939 nan 8.290 nan 0.000 0.497 62 A N -0.942 121.839 122.820 -0.065 0.000 2.261 62 A HA 0.969 5.288 4.320 -0.002 0.000 0.323 62 A C 0.156 177.692 177.584 -0.081 0.000 1.107 62 A CA -0.652 51.342 52.037 -0.071 0.000 0.883 62 A CB 1.088 20.052 19.000 -0.061 0.000 1.251 62 A HN 0.874 nan 8.150 nan 0.000 0.502 63 L N -0.092 121.094 121.223 -0.063 0.000 2.354 63 L HA 0.596 4.935 4.340 -0.002 0.000 0.269 63 L C -1.091 175.756 176.870 -0.037 0.000 1.005 63 L CA -0.982 53.831 54.840 -0.046 0.000 0.819 63 L CB 2.118 44.200 42.059 0.038 0.000 1.311 63 L HN 0.395 nan 8.230 nan 0.000 0.423 64 V N 2.788 122.657 119.914 -0.075 0.000 2.417 64 V HA 0.421 4.540 4.120 -0.002 0.000 0.291 64 V C 0.307 176.485 176.094 0.140 0.000 1.024 64 V CA -0.619 61.670 62.300 -0.020 0.000 0.861 64 V CB 1.630 33.334 31.823 -0.198 0.000 0.985 64 V HN 0.628 nan 8.190 nan 0.000 0.436 65 M N 4.904 124.591 119.600 0.144 0.000 2.247 65 M HA 0.397 4.876 4.480 -0.002 0.000 0.326 65 M C -2.355 174.046 176.300 0.169 0.000 1.134 65 M CA -2.252 53.139 55.300 0.151 0.000 1.136 65 M CB 0.216 32.891 32.600 0.124 0.000 1.454 65 M HN 0.278 nan 8.290 nan 0.000 0.467 66 P HA 0.055 nan 4.420 nan 0.000 0.262 66 P C 0.042 177.396 177.300 0.091 0.000 1.182 66 P CA 0.167 63.324 63.100 0.094 0.000 0.761 66 P CB 0.181 31.915 31.700 0.057 0.000 0.795 67 G N 3.188 112.036 108.800 0.080 0.000 2.503 67 G HA2 0.335 4.294 3.960 -0.002 0.000 0.257 67 G HA3 0.335 4.294 3.960 -0.002 0.000 0.257 67 G C -0.441 174.499 174.900 0.067 0.000 1.214 67 G CA -0.704 44.443 45.100 0.079 0.000 0.839 67 G HN 0.431 nan 8.290 nan 0.000 0.559 68 L N 1.903 123.176 121.223 0.084 0.000 2.361 68 L HA 0.122 4.461 4.340 -0.002 0.000 0.278 68 L C 1.232 178.135 176.870 0.055 0.000 1.113 68 L CA -0.492 54.403 54.840 0.092 0.000 0.849 68 L CB 1.247 43.377 42.059 0.118 0.000 1.155 68 L HN 0.559 nan 8.230 nan 0.000 0.452 69 Q N 2.601 122.412 119.800 0.018 0.000 2.354 69 Q HA 0.070 4.409 4.340 -0.002 0.000 0.203 69 Q C -0.546 175.230 176.000 -0.375 0.000 0.933 69 Q CA 0.913 56.601 55.803 -0.191 0.000 0.901 69 Q CB 0.250 28.811 28.738 -0.296 0.000 1.007 69 Q HN 0.517 nan 8.270 nan 0.000 0.495 70 Y N -0.489 119.820 120.300 0.016 0.000 2.376 70 Y HA 0.624 5.173 4.550 -0.002 0.000 0.340 70 Y C 0.705 176.619 175.900 0.023 0.000 0.965 70 Y CA -0.808 57.292 58.100 -0.000 0.000 1.078 70 Y CB 1.996 40.454 38.460 -0.003 0.000 1.193 70 Y HN -0.100 nan 8.280 nan 0.000 0.452 71 G N 0.636 109.512 108.800 0.126 0.000 3.108 71 G HA2 0.304 4.263 3.960 -0.002 0.000 0.268 71 G HA3 0.304 4.263 3.960 -0.002 0.000 0.268 71 G C -1.877 173.137 174.900 0.190 0.000 1.361 71 G CA -0.743 44.459 45.100 0.171 0.000 1.047 71 G HN 0.488 nan 8.290 nan 0.000 0.540 72 Y N 0.738 121.151 120.300 0.187 0.000 2.426 72 Y HA 0.318 4.867 4.550 -0.002 0.000 0.344 72 Y C 1.162 177.182 175.900 0.199 0.000 1.256 72 Y CA -0.044 58.102 58.100 0.076 0.000 1.451 72 Y CB 0.553 39.000 38.460 -0.020 0.000 1.342 72 Y HN 0.359 nan 8.280 nan 0.000 0.600 73 K N 2.685 122.457 120.400 -1.047 0.000 2.504 73 K HA -0.029 4.290 4.320 -0.002 0.000 0.278 73 K C 0.194 176.697 176.600 -0.162 0.000 1.025 73 K CA 0.398 56.315 56.287 -0.616 0.000 1.093 73 K CB 0.150 32.163 32.500 -0.810 0.000 0.873 73 K HN 0.595 nan 8.250 nan 0.000 0.483 74 S N 3.229 118.946 115.700 0.029 0.000 2.537 74 S HA -0.033 4.436 4.470 -0.002 0.000 0.286 74 S C -0.294 174.351 174.600 0.076 0.000 1.299 74 S CA -0.483 57.777 58.200 0.099 0.000 1.067 74 S CB 0.365 63.592 63.200 0.045 0.000 0.864 74 S HN 0.294 nan 8.310 nan 0.000 0.494 75 Q N 3.095 122.936 119.800 0.067 0.000 2.274 75 Q HA 0.215 4.554 4.340 -0.002 0.000 0.260 75 Q C 0.965 176.939 176.000 -0.043 0.000 0.974 75 Q CA -0.431 55.418 55.803 0.076 0.000 0.876 75 Q CB 1.440 30.251 28.738 0.123 0.000 1.297 75 Q HN 0.935 nan 8.270 nan 0.000 0.446 76 Q N 2.579 122.344 119.800 -0.059 0.000 2.062 76 Q HA -0.232 4.107 4.340 -0.002 0.000 0.209 76 Q C 0.687 176.499 176.000 -0.313 0.000 0.996 76 Q CA 2.183 57.916 55.803 -0.118 0.000 0.859 76 Q CB 0.215 28.849 28.738 -0.172 0.000 0.920 76 Q HN 0.456 nan 8.270 nan 0.000 0.415 77 K N -0.575 119.502 120.400 -0.537 0.000 2.504 77 K HA -0.031 4.288 4.320 -0.002 0.000 0.195 77 K C 1.617 178.004 176.600 -0.355 0.000 1.036 77 K CA 1.090 56.952 56.287 -0.707 0.000 0.984 77 K CB 0.311 32.376 32.500 -0.725 0.000 0.788 77 K HN 0.314 nan 8.250 nan 0.000 0.488 78 S N -2.493 113.028 115.700 -0.298 0.000 2.631 78 S HA 0.138 4.607 4.470 -0.002 0.000 0.246 78 S C 1.380 175.768 174.600 -0.354 0.000 1.068 78 S CA -0.040 57.954 58.200 -0.343 0.000 0.995 78 S CB 1.159 64.087 63.200 -0.452 0.000 0.944 78 S HN 0.202 nan 8.310 nan 0.000 0.529 79 G N -0.246 108.313 108.800 -0.402 0.000 4.008 79 G HA2 0.517 4.476 3.960 -0.002 0.000 0.278 79 G HA3 0.517 4.476 3.960 -0.002 0.000 0.278 79 G C 0.916 175.452 174.900 -0.606 0.000 1.021 79 G CA 0.003 44.595 45.100 -0.846 0.000 0.833 79 G HN 1.254 nan 8.290 nan 0.000 0.454 80 G N -0.628 108.034 108.800 -0.230 0.000 2.336 80 G HA2 0.318 4.277 3.960 -0.002 0.000 0.233 80 G HA3 0.318 4.277 3.960 -0.002 0.000 0.233 80 G C 0.989 176.011 174.900 0.204 0.000 1.053 80 G CA 0.871 45.960 45.100 -0.018 0.000 0.625 80 G HN 2.325 nan 8.290 nan 0.000 0.511 81 G N -0.966 107.897 108.800 0.106 0.000 2.528 81 G HA2 0.199 4.158 3.960 -0.002 0.000 0.681 81 G HA3 0.199 4.158 3.960 -0.002 0.000 0.681 81 G C -0.114 174.894 174.900 0.181 0.000 1.340 81 G CA 0.552 45.798 45.100 0.242 0.000 0.855 81 G HN 0.813 nan 8.290 nan 0.000 0.649 82 N N 0.197 119.015 118.700 0.197 0.000 2.449 82 N HA -0.078 4.661 4.740 -0.002 0.000 0.191 82 N C 1.637 177.225 175.510 0.131 0.000 1.161 82 N CA 0.753 53.875 53.050 0.120 0.000 0.863 82 N CB -0.092 38.438 38.487 0.071 0.000 0.980 82 N HN 0.751 nan 8.380 nan 0.000 0.458 83 H N -1.686 117.452 119.070 0.113 0.000 2.548 83 H HA 0.052 4.607 4.556 -0.002 0.000 0.268 83 H C 0.075 175.389 175.328 -0.022 0.000 0.975 83 H CA -0.285 55.770 56.048 0.012 0.000 1.195 83 H CB -0.569 29.151 29.762 -0.071 0.000 1.397 83 H HN -0.023 nan 8.280 nan 0.000 0.572 84 F N 3.233 122.935 119.950 -0.412 0.000 2.506 84 F HA 0.244 4.770 4.527 -0.002 0.000 0.351 84 F C -1.557 174.199 175.800 -0.074 0.000 1.136 84 F CA -1.908 55.951 58.000 -0.235 0.000 1.298 84 F CB 0.289 39.152 39.000 -0.229 0.000 1.145 84 F HN 0.065 nan 8.300 nan 0.000 0.593 85 P HA 0.273 nan 4.420 nan 0.000 0.272 85 P C 0.642 178.012 177.300 0.116 0.000 1.230 85 P CA 0.549 63.711 63.100 0.103 0.000 0.788 85 P CB 0.892 32.642 31.700 0.083 0.000 0.949 86 G N 0.582 109.431 108.800 0.081 0.000 2.900 86 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.223 86 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.223 86 G C 0.293 175.234 174.900 0.070 0.000 1.293 86 G CA 0.316 45.458 45.100 0.071 0.000 0.792 86 G HN 0.686 nan 8.290 nan 0.000 0.527 87 T N 2.761 117.359 114.554 0.074 0.000 2.822 87 T HA 0.435 4.784 4.350 -0.002 0.000 0.288 87 T C 0.078 174.816 174.700 0.064 0.000 0.991 87 T CA 1.453 63.586 62.100 0.056 0.000 1.176 87 T CB 0.602 69.500 68.868 0.050 0.000 0.951 87 T HN 0.526 nan 8.240 nan 0.000 0.526 88 T N 4.140 118.745 114.554 0.084 0.000 2.930 88 T HA 0.432 4.781 4.350 -0.002 0.000 0.313 88 T C -0.301 174.485 174.700 0.143 0.000 1.019 88 T CA -0.671 61.504 62.100 0.125 0.000 1.004 88 T CB 0.938 69.947 68.868 0.235 0.000 0.987 88 T HN 0.469 nan 8.240 nan 0.000 0.456 89 S N 3.012 118.738 115.700 0.044 0.000 2.532 89 S HA 0.662 5.131 4.470 -0.002 0.000 0.301 89 S C -0.062 174.518 174.600 -0.034 0.000 1.083 89 S CA -0.906 57.294 58.200 -0.000 0.000 1.025 89 S CB 1.109 64.252 63.200 -0.094 0.000 1.056 89 S HN 0.491 nan 8.310 nan 0.000 0.494 90 L N 1.675 122.889 121.223 -0.014 0.000 2.421 90 L HA 0.439 4.778 4.340 -0.002 0.000 0.263 90 L C -0.007 176.839 176.870 -0.041 0.000 1.122 90 L CA -0.972 53.855 54.840 -0.023 0.000 0.804 90 L CB 0.499 42.574 42.059 0.026 0.000 1.150 90 L HN 0.495 nan 8.230 nan 0.000 0.457 91 D N 0.859 121.243 120.400 -0.027 0.000 2.357 91 D HA 0.098 4.737 4.640 -0.002 0.000 0.242 91 D C 1.011 177.297 176.300 -0.023 0.000 1.153 91 D CA 0.321 54.322 54.000 0.002 0.000 0.918 91 D CB 1.534 42.333 40.800 -0.001 0.000 1.181 91 D HN 0.683 nan 8.370 nan 0.000 0.435 92 G N 1.044 109.781 108.800 -0.105 0.000 2.476 92 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 92 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 92 G C 1.409 176.258 174.900 -0.085 0.000 1.164 92 G CA 1.256 46.053 45.100 -0.505 0.000 0.768 92 G HN 0.545 nan 8.290 nan 0.000 0.560 93 A N 0.077 122.902 122.820 0.010 0.000 1.972 93 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 93 A C 2.534 180.137 177.584 0.031 0.000 1.169 93 A CA 2.444 54.507 52.037 0.044 0.000 0.635 93 A CB -0.798 18.224 19.000 0.037 0.000 0.810 93 A HN 0.332 nan 8.150 nan 0.000 0.446 94 T N -0.018 114.543 114.554 0.012 0.000 2.737 94 T HA -0.108 4.241 4.350 -0.002 0.000 0.265 94 T C 1.837 176.556 174.700 0.033 0.000 1.038 94 T CA 1.440 63.548 62.100 0.013 0.000 1.144 94 T CB -0.345 68.522 68.868 -0.002 0.000 0.866 94 T HN 0.320 nan 8.240 nan 0.000 0.434 95 L N 1.178 122.424 121.223 0.037 0.000 2.027 95 L HA -0.031 4.308 4.340 -0.002 0.000 0.206 95 L C 2.507 179.438 176.870 0.101 0.000 1.074 95 L CA 1.877 56.764 54.840 0.078 0.000 0.745 95 L CB -1.385 40.727 42.059 0.089 0.000 0.898 95 L HN 0.157 nan 8.230 nan 0.000 0.433 96 T N -0.316 114.309 114.554 0.118 0.000 2.665 96 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 96 T C 1.668 176.407 174.700 0.066 0.000 1.035 96 T CA 1.518 63.689 62.100 0.119 0.000 1.151 96 T CB -0.953 67.999 68.868 0.141 0.000 0.862 96 T HN 0.619 nan 8.240 nan 0.000 0.438 97 G N 0.598 109.429 108.800 0.051 0.000 2.422 97 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.218 97 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.218 97 G C 1.711 176.627 174.900 0.026 0.000 1.146 97 G CA 1.450 46.568 45.100 0.030 0.000 0.769 97 G HN 0.457 nan 8.290 nan 0.000 0.547 98 T N 0.742 115.319 114.554 0.039 0.000 2.737 98 T HA -0.091 4.258 4.350 -0.002 0.000 0.265 98 T C 2.564 177.287 174.700 0.039 0.000 1.038 98 T CA 1.173 63.297 62.100 0.041 0.000 1.144 98 T CB -0.256 68.647 68.868 0.059 0.000 0.866 98 T HN 0.061 nan 8.240 nan 0.000 0.434 99 V N 1.650 121.594 119.914 0.050 0.000 2.343 99 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 99 V C 2.659 178.757 176.094 0.007 0.000 1.051 99 V CA 1.929 64.256 62.300 0.044 0.000 1.036 99 V CB -0.705 31.155 31.823 0.062 0.000 0.654 99 V HN 0.512 nan 8.190 nan 0.000 0.451 100 Q N -0.203 119.596 119.800 -0.002 0.000 2.050 100 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 100 Q C 1.948 177.917 176.000 -0.052 0.000 0.980 100 Q CA 2.211 57.992 55.803 -0.036 0.000 0.840 100 Q CB -0.154 28.570 28.738 -0.024 0.000 0.898 100 Q HN 0.626 nan 8.270 nan 0.000 0.424 101 D N 0.401 120.785 120.400 -0.028 0.000 2.117 101 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 101 D C 1.917 178.189 176.300 -0.045 0.000 0.987 101 D CA 1.090 55.070 54.000 -0.033 0.000 0.829 101 D CB -0.182 40.610 40.800 -0.012 0.000 0.961 101 D HN 0.364 nan 8.370 nan 0.000 0.460 102 I N 0.549 121.103 120.570 -0.027 0.000 2.226 102 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 102 I C 2.334 178.415 176.117 -0.060 0.000 1.100 102 I CA 0.712 61.999 61.300 -0.021 0.000 1.374 102 I CB -0.096 37.917 38.000 0.021 0.000 1.057 102 I HN -0.044 nan 8.210 nan 0.000 0.413 103 I N 0.272 120.787 120.570 -0.092 0.000 2.226 103 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 103 I C 2.779 178.712 176.117 -0.308 0.000 1.100 103 I CA 1.229 62.398 61.300 -0.217 0.000 1.374 103 I CB -0.454 37.368 38.000 -0.297 0.000 1.057 103 I HN 0.202 nan 8.210 nan 0.000 0.413 104 R N 1.043 121.408 120.500 -0.224 0.000 2.096 104 R HA -0.227 4.112 4.340 -0.002 0.000 0.240 104 R C 2.202 178.399 176.300 -0.171 0.000 1.139 104 R CA 1.823 57.810 56.100 -0.188 0.000 0.952 104 R CB -0.141 30.089 30.300 -0.116 0.000 0.854 104 R HN 0.327 nan 8.270 nan 0.000 0.436 105 E N 0.635 120.732 120.200 -0.170 0.000 2.072 105 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 105 E C 2.193 178.466 176.600 -0.545 0.000 0.985 105 E CA 1.099 57.348 56.400 -0.253 0.000 0.801 105 E CB -0.207 29.392 29.700 -0.168 0.000 0.750 105 E HN 0.434 nan 8.360 nan 0.000 0.452 106 L N 0.584 121.595 121.223 -0.353 0.000 2.042 106 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 106 L C 2.597 179.483 176.870 0.028 0.000 1.076 106 L CA 1.239 55.967 54.840 -0.186 0.000 0.749 106 L CB -0.602 41.557 42.059 0.167 0.000 0.893 106 L HN 0.076 nan 8.230 nan 0.000 0.432 107 A N 0.058 122.908 122.820 0.050 0.000 1.933 107 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 107 A C 2.433 180.064 177.584 0.079 0.000 1.175 107 A CA 1.735 53.860 52.037 0.147 0.000 0.628 107 A CB -0.593 18.367 19.000 -0.067 0.000 0.814 107 A HN 0.370 nan 8.150 nan 0.000 0.444 108 R N -0.731 119.761 120.500 -0.013 0.000 2.091 108 R HA -0.200 4.139 4.340 -0.002 0.000 0.238 108 R C 1.874 178.275 176.300 0.168 0.000 1.136 108 R CA 1.951 58.079 56.100 0.046 0.000 0.959 108 R CB -0.528 29.783 30.300 0.019 0.000 0.856 108 R HN 0.800 nan 8.270 nan 0.000 0.437 109 H N -1.891 117.260 119.070 0.134 0.000 2.489 109 H HA 0.016 4.571 4.556 -0.002 0.000 0.293 109 H C 1.172 176.571 175.328 0.120 0.000 1.066 109 H CA 0.329 56.479 56.048 0.169 0.000 1.305 109 H CB 0.284 30.223 29.762 0.295 0.000 1.386 109 H HN 0.636 nan 8.280 nan 0.000 0.551 110 G N 0.007 108.939 108.800 0.220 0.000 2.184 110 G HA2 -0.222 3.738 3.960 -0.002 0.000 0.206 110 G HA3 -0.222 3.738 3.960 -0.002 0.000 0.206 110 G C 0.378 175.329 174.900 0.085 0.000 0.995 110 G CA -0.087 45.090 45.100 0.128 0.000 0.651 110 G HN 0.625 nan 8.290 nan 0.000 0.511 111 A N -0.102 122.794 122.820 0.126 0.000 2.425 111 A HA 0.737 5.056 4.320 -0.002 0.000 0.242 111 A C 1.237 178.743 177.584 -0.130 0.000 1.077 111 A CA 0.489 52.530 52.037 0.006 0.000 0.781 111 A CB 0.336 19.388 19.000 0.086 0.000 1.020 111 A HN 0.317 nan 8.150 nan 0.000 0.494 112 R N 0.218 120.456 120.500 -0.437 0.000 2.519 112 R HA 0.150 4.489 4.340 -0.002 0.000 0.375 112 R C -0.630 175.092 176.300 -0.963 0.000 0.926 112 R CA 0.179 55.838 56.100 -0.736 0.000 1.166 112 R CB 0.498 30.625 30.300 -0.289 0.000 1.626 112 R HN 0.790 nan 8.270 nan 0.000 0.529 113 R N 0.771 120.730 120.500 -0.902 0.000 2.502 113 R HA 0.448 4.787 4.340 -0.002 0.000 0.298 113 R C -1.416 174.464 176.300 -0.701 0.000 1.018 113 R CA -0.750 54.747 56.100 -1.004 0.000 0.899 113 R CB 2.103 31.584 30.300 -1.366 0.000 1.181 113 R HN -0.172 nan 8.270 nan 0.000 0.444 114 L N 2.927 123.937 121.223 -0.355 0.000 2.410 114 L HA 0.524 4.863 4.340 -0.002 0.000 0.270 114 L C -1.397 175.573 176.870 0.166 0.000 0.983 114 L CA -0.739 54.087 54.840 -0.024 0.000 0.822 114 L CB 2.398 44.572 42.059 0.191 0.000 1.285 114 L HN 0.346 nan 8.230 nan 0.000 0.409 115 V N 6.202 126.203 119.914 0.145 0.000 2.370 115 V HA 0.443 4.562 4.120 -0.002 0.000 0.283 115 V C -0.135 176.029 176.094 0.117 0.000 1.023 115 V CA -0.465 61.935 62.300 0.167 0.000 0.857 115 V CB 1.469 33.380 31.823 0.145 0.000 0.985 115 V HN 0.600 nan 8.190 nan 0.000 0.443 116 L N 5.643 126.933 121.223 0.111 0.000 2.257 116 L HA 0.537 4.876 4.340 -0.002 0.000 0.290 116 L C -0.022 176.894 176.870 0.077 0.000 1.044 116 L CA 0.152 55.049 54.840 0.096 0.000 0.810 116 L CB 1.166 43.281 42.059 0.093 0.000 1.193 116 L HN 0.635 nan 8.230 nan 0.000 0.425 117 M N 4.522 124.172 119.600 0.084 0.000 2.047 117 M HA 0.321 4.800 4.480 -0.002 0.000 0.342 117 M C -0.591 175.788 176.300 0.132 0.000 1.058 117 M CA -0.543 54.808 55.300 0.086 0.000 0.991 117 M CB 0.693 33.339 32.600 0.077 0.000 1.474 117 M HN 0.477 nan 8.290 nan 0.000 0.419 118 N N 2.738 121.503 118.700 0.107 0.000 2.514 118 N HA 0.432 5.171 4.740 -0.002 0.000 0.277 118 N C 0.507 176.216 175.510 0.332 0.000 1.126 118 N CA 0.258 53.411 53.050 0.172 0.000 0.978 118 N CB 1.493 40.027 38.487 0.078 0.000 1.106 118 N HN 0.759 nan 8.380 nan 0.000 0.461 119 G N 0.826 109.932 108.800 0.509 0.000 3.228 119 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.245 119 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.245 119 G C -0.524 174.887 174.900 0.852 0.000 1.051 119 G CA 0.021 45.606 45.100 0.808 0.000 0.809 119 G HN 0.701 nan 8.290 nan 0.000 0.531 120 H N -0.978 118.441 119.070 0.582 0.000 2.800 120 H HA 0.372 4.927 4.556 -0.002 0.000 0.322 120 H C 0.603 176.239 175.328 0.512 0.000 0.979 120 H CA -1.137 55.196 56.048 0.474 0.000 1.277 120 H CB 0.845 30.811 29.762 0.340 0.000 1.484 120 H HN -0.010 nan 8.280 nan 0.000 0.512 121 Y N 3.679 124.059 120.300 0.132 0.000 2.096 121 Y HA -0.338 4.211 4.550 -0.001 0.000 0.278 121 Y C 1.591 177.515 175.900 0.040 0.000 1.192 121 Y CA 2.567 60.762 58.100 0.158 0.000 1.143 121 Y CB 0.237 38.679 38.460 -0.030 0.000 0.963 121 Y HN 0.745 nan 8.280 nan 0.000 0.505 122 E N -0.119 120.049 120.200 -0.053 0.000 2.333 122 E HA -0.165 4.184 4.350 -0.002 0.000 0.198 122 E C 1.656 178.442 176.600 0.310 0.000 1.007 122 E CA 0.994 57.483 56.400 0.148 0.000 0.845 122 E CB -0.241 29.563 29.700 0.173 0.000 0.766 122 E HN 0.474 nan 8.360 nan 0.000 0.507 123 N N -0.280 118.595 118.700 0.292 0.000 2.396 123 N HA -0.052 4.687 4.740 -0.002 0.000 0.180 123 N C 1.413 177.069 175.510 0.243 0.000 1.028 123 N CA 0.686 53.964 53.050 0.379 0.000 0.893 123 N CB -0.099 38.602 38.487 0.356 0.000 0.967 123 N HN 0.025 nan 8.380 nan 0.000 0.440 124 S N 1.052 116.793 115.700 0.070 0.000 2.368 124 S HA -0.130 4.339 4.470 -0.002 0.000 0.226 124 S C 1.857 176.393 174.600 -0.107 0.000 1.044 124 S CA 1.134 59.306 58.200 -0.047 0.000 1.062 124 S CB -0.132 62.970 63.200 -0.163 0.000 0.931 124 S HN 0.284 nan 8.310 nan 0.000 0.440 125 M N 0.151 119.602 119.600 -0.249 0.000 2.296 125 M HA 0.071 4.550 4.480 -0.002 0.000 0.265 125 M C 1.680 177.670 176.300 -0.516 0.000 1.064 125 M CA 1.150 56.188 55.300 -0.437 0.000 1.109 125 M CB -1.468 30.764 32.600 -0.614 0.000 1.396 125 M HN 0.296 nan 8.290 nan 0.000 0.430 126 F N -0.058 119.833 119.950 -0.098 0.000 2.293 126 F HA -0.010 4.516 4.527 -0.002 0.000 0.297 126 F C 2.267 178.053 175.800 -0.022 0.000 1.089 126 F CA 0.572 58.528 58.000 -0.074 0.000 1.377 126 F CB -0.762 38.185 39.000 -0.088 0.000 1.051 126 F HN 0.013 nan 8.300 nan 0.000 0.511 127 I N -0.570 120.073 120.570 0.122 0.000 2.202 127 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 127 I C 2.328 178.458 176.117 0.021 0.000 1.091 127 I CA 0.861 62.209 61.300 0.081 0.000 1.368 127 I CB -0.566 37.480 38.000 0.076 0.000 1.058 127 I HN -0.086 nan 8.210 nan 0.000 0.410 128 V N 0.880 120.774 119.914 -0.032 0.000 2.282 128 V HA -0.330 3.789 4.120 -0.002 0.000 0.249 128 V C 2.552 178.616 176.094 -0.051 0.000 1.057 128 V CA 2.375 64.642 62.300 -0.055 0.000 1.032 128 V CB -0.621 31.143 31.823 -0.099 0.000 0.645 128 V HN 0.454 nan 8.190 nan 0.000 0.447 129 E N 0.641 120.803 120.200 -0.064 0.000 2.072 129 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 129 E C 2.197 178.790 176.600 -0.013 0.000 0.985 129 E CA 1.550 57.924 56.400 -0.044 0.000 0.801 129 E CB -0.803 28.870 29.700 -0.044 0.000 0.750 129 E HN 0.481 nan 8.360 nan 0.000 0.452 130 G N 0.696 109.505 108.800 0.014 0.000 2.418 130 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 130 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 130 G C 1.693 176.583 174.900 -0.017 0.000 1.158 130 G CA 1.032 46.140 45.100 0.013 0.000 0.771 130 G HN 0.326 nan 8.290 nan 0.000 0.545 131 I N 0.687 121.250 120.570 -0.011 0.000 2.179 131 I HA -0.160 4.009 4.170 -0.002 0.000 0.242 131 I C 2.454 178.543 176.117 -0.047 0.000 1.088 131 I CA 1.663 62.950 61.300 -0.022 0.000 1.357 131 I CB -0.239 37.765 38.000 0.007 0.000 1.051 131 I HN 0.146 nan 8.210 nan 0.000 0.409 132 D N 0.825 121.200 120.400 -0.043 0.000 2.117 132 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 132 D C 2.240 178.494 176.300 -0.077 0.000 0.987 132 D CA 1.305 55.272 54.000 -0.055 0.000 0.829 132 D CB -0.024 40.748 40.800 -0.048 0.000 0.961 132 D HN 0.224 nan 8.370 nan 0.000 0.460 133 L N -0.146 121.037 121.223 -0.067 0.000 2.093 133 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 133 L C 2.557 179.357 176.870 -0.117 0.000 1.085 133 L CA 1.041 55.835 54.840 -0.076 0.000 0.755 133 L CB -0.519 41.515 42.059 -0.041 0.000 0.904 133 L HN 0.079 nan 8.230 nan 0.000 0.435 134 A N 0.146 122.893 122.820 -0.122 0.000 1.930 134 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 134 A C 2.245 179.700 177.584 -0.216 0.000 1.175 134 A CA 1.110 53.043 52.037 -0.174 0.000 0.627 134 A CB -0.550 18.330 19.000 -0.200 0.000 0.815 134 A HN 0.337 nan 8.150 nan 0.000 0.443 135 L N -0.907 120.208 121.223 -0.180 0.000 2.141 135 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 135 L C 2.758 179.506 176.870 -0.203 0.000 1.094 135 L CA 1.556 56.300 54.840 -0.159 0.000 0.763 135 L CB -0.480 41.530 42.059 -0.082 0.000 0.908 135 L HN 0.503 nan 8.230 nan 0.000 0.437 136 R N 0.808 121.162 120.500 -0.243 0.000 2.083 136 R HA -0.208 4.131 4.340 -0.002 0.000 0.237 136 R C 2.037 177.882 176.300 -0.758 0.000 1.137 136 R CA 1.861 57.726 56.100 -0.392 0.000 0.951 136 R CB -0.124 29.994 30.300 -0.303 0.000 0.851 136 R HN 0.404 nan 8.270 nan 0.000 0.434 137 E N 0.458 120.314 120.200 -0.574 0.000 2.110 137 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 137 E C 2.132 178.555 176.600 -0.296 0.000 0.988 137 E CA 1.331 57.428 56.400 -0.504 0.000 0.804 137 E CB -0.089 29.507 29.700 -0.173 0.000 0.745 137 E HN 0.376 nan 8.360 nan 0.000 0.458 138 L N 0.451 121.536 121.223 -0.230 0.000 2.083 138 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 138 L C 2.645 179.466 176.870 -0.082 0.000 1.083 138 L CA 0.981 55.747 54.840 -0.122 0.000 0.752 138 L CB -0.244 41.743 42.059 -0.119 0.000 0.899 138 L HN 0.033 nan 8.230 nan 0.000 0.433 139 R N -0.705 119.706 120.500 -0.149 0.000 2.115 139 R HA -0.196 4.143 4.340 -0.002 0.000 0.230 139 R C 2.186 178.510 176.300 0.039 0.000 1.111 139 R CA 1.353 57.411 56.100 -0.070 0.000 0.976 139 R CB -0.328 29.912 30.300 -0.100 0.000 0.870 139 R HN 0.194 nan 8.270 nan 0.000 0.445 140 Y N -0.296 120.001 120.300 -0.005 0.000 2.256 140 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 140 Y C 1.987 177.887 175.900 -0.001 0.000 1.155 140 Y CA 0.757 58.855 58.100 -0.005 0.000 1.203 140 Y CB -0.691 37.764 38.460 -0.009 0.000 0.980 140 Y HN 0.221 nan 8.280 nan 0.000 0.530 141 A N -0.981 121.926 122.820 0.146 0.000 2.379 141 A HA 0.493 4.812 4.320 -0.002 0.000 0.236 141 A C 2.002 179.623 177.584 0.062 0.000 1.272 141 A CA 0.610 52.700 52.037 0.087 0.000 0.886 141 A CB -0.905 18.134 19.000 0.065 0.000 0.962 141 A HN 0.547 nan 8.150 nan 0.000 0.504 142 G N -0.530 108.307 108.800 0.063 0.000 2.162 142 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 142 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 142 G C 0.127 175.051 174.900 0.040 0.000 0.976 142 G CA 0.388 45.516 45.100 0.048 0.000 0.655 142 G HN 0.505 nan 8.290 nan 0.000 0.533 143 I N 0.691 121.284 120.570 0.038 0.000 2.352 143 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 143 I C 1.182 177.327 176.117 0.047 0.000 1.036 143 I CA 0.139 61.467 61.300 0.047 0.000 1.336 143 I CB 1.255 39.287 38.000 0.054 0.000 1.407 143 I HN 0.157 nan 8.210 nan 0.000 0.497 144 Q N 3.727 123.561 119.800 0.057 0.000 2.093 144 Q HA 0.030 4.369 4.340 -0.002 0.000 0.217 144 Q C 0.046 176.092 176.000 0.077 0.000 0.785 144 Q CA -0.052 55.785 55.803 0.057 0.000 1.038 144 Q CB 0.741 29.502 28.738 0.038 0.000 1.190 144 Q HN 0.747 nan 8.270 nan 0.000 0.468 145 D N -0.470 119.984 120.400 0.091 0.000 2.363 145 D HA -0.017 4.622 4.640 -0.002 0.000 0.214 145 D C -0.112 176.244 176.300 0.093 0.000 1.093 145 D CA -0.394 53.652 54.000 0.077 0.000 0.837 145 D CB -0.140 40.688 40.800 0.046 0.000 0.948 145 D HN -0.018 nan 8.370 nan 0.000 0.507 146 F N 2.193 122.154 119.950 0.018 0.000 2.444 146 F HA 0.316 4.842 4.527 -0.001 0.000 0.360 146 F C 0.282 176.112 175.800 0.050 0.000 1.106 146 F CA -0.629 57.383 58.000 0.019 0.000 1.170 146 F CB 0.801 39.802 39.000 0.001 0.000 1.113 146 F HN -0.286 nan 8.300 nan 0.000 0.521 147 K N 5.460 125.883 120.400 0.038 0.000 2.292 147 K HA 0.692 5.011 4.320 -0.002 0.000 0.257 147 K C -1.937 174.826 176.600 0.272 0.000 0.940 147 K CA -0.707 55.699 56.287 0.200 0.000 0.811 147 K CB 1.582 34.235 32.500 0.254 0.000 1.120 147 K HN 0.465 nan 8.250 nan 0.000 0.428 148 V N 4.136 124.220 119.914 0.283 0.000 2.540 148 V HA 0.369 4.488 4.120 -0.002 0.000 0.302 148 V C -0.680 175.520 176.094 0.177 0.000 1.035 148 V CA -0.983 61.482 62.300 0.275 0.000 0.873 148 V CB 1.730 33.697 31.823 0.239 0.000 0.992 148 V HN 0.533 nan 8.190 nan 0.000 0.428 149 V N 5.553 125.580 119.914 0.189 0.000 2.370 149 V HA 0.505 4.624 4.120 -0.002 0.000 0.283 149 V C -0.178 175.965 176.094 0.082 0.000 1.023 149 V CA -0.452 61.890 62.300 0.071 0.000 0.857 149 V CB 1.817 33.642 31.823 0.003 0.000 0.985 149 V HN 0.634 nan 8.190 nan 0.000 0.443 150 V N 6.765 126.704 119.914 0.042 0.000 2.555 150 V HA 0.740 4.859 4.120 -0.002 0.000 0.302 150 V C -0.470 175.627 176.094 0.004 0.000 1.038 150 V CA -0.577 61.740 62.300 0.029 0.000 0.887 150 V CB 1.597 33.427 31.823 0.013 0.000 0.991 150 V HN 0.822 nan 8.190 nan 0.000 0.434 151 L N 1.937 123.158 121.223 -0.003 0.000 2.556 151 L HA 0.792 5.131 4.340 -0.002 0.000 0.257 151 L C -0.589 176.201 176.870 -0.132 0.000 0.955 151 L CA -0.447 54.377 54.840 -0.028 0.000 0.850 151 L CB 2.163 44.300 42.059 0.130 0.000 1.398 151 L HN 0.329 nan 8.230 nan 0.000 0.412 152 S N 0.661 116.145 115.700 -0.361 0.000 2.457 152 S HA 0.326 4.795 4.470 -0.002 0.000 0.289 152 S C 0.487 174.652 174.600 -0.725 0.000 1.163 152 S CA -0.281 57.421 58.200 -0.831 0.000 1.078 152 S CB 0.598 62.848 63.200 -1.583 0.000 0.987 152 S HN 0.825 nan 8.310 nan 0.000 0.482 153 Y N 1.769 121.835 120.300 -0.389 0.000 2.256 153 Y HA -0.175 4.374 4.550 -0.002 0.000 0.288 153 Y C 1.684 177.661 175.900 0.129 0.000 1.155 153 Y CA 1.301 59.380 58.100 -0.036 0.000 1.203 153 Y CB -0.801 37.727 38.460 0.113 0.000 0.980 153 Y HN 0.843 nan 8.280 nan 0.000 0.530 154 W N 1.040 122.045 121.300 -0.492 0.000 2.465 154 W HA 0.035 4.694 4.660 -0.002 0.000 0.268 154 W C 0.936 177.175 176.519 -0.467 0.000 1.242 154 W CA 0.740 57.798 57.345 -0.478 0.000 1.248 154 W CB -0.756 28.183 29.460 -0.870 0.000 1.118 154 W HN -0.069 nan 8.180 nan 0.000 0.587 155 D N 0.746 120.823 120.400 -0.537 0.000 2.350 155 D HA -0.129 4.510 4.640 -0.002 0.000 0.216 155 D C 1.092 177.212 176.300 -0.300 0.000 0.968 155 D CA 0.991 54.723 54.000 -0.446 0.000 0.894 155 D CB -0.538 39.975 40.800 -0.478 0.000 0.909 155 D HN 0.252 nan 8.370 nan 0.000 0.520 156 F N -0.200 119.663 119.950 -0.145 0.000 2.797 156 F HA 0.050 4.576 4.527 -0.002 0.000 0.302 156 F C 1.351 177.184 175.800 0.055 0.000 1.130 156 F CA 0.139 58.123 58.000 -0.026 0.000 1.387 156 F CB 0.508 39.523 39.000 0.024 0.000 1.107 156 F HN -0.240 nan 8.300 nan 0.000 0.577 157 V N -0.617 119.419 119.914 0.202 0.000 2.843 157 V HA 0.170 4.289 4.120 -0.002 0.000 0.366 157 V C 0.791 177.044 176.094 0.266 0.000 1.283 157 V CA -0.101 62.379 62.300 0.301 0.000 1.303 157 V CB 0.313 32.471 31.823 0.559 0.000 1.418 157 V HN 0.024 nan 8.190 nan 0.000 0.598 158 K N 0.658 121.122 120.400 0.108 0.000 2.373 158 K HA 0.176 4.495 4.320 -0.002 0.000 0.202 158 K C 0.558 177.225 176.600 0.112 0.000 1.025 158 K CA -0.122 56.238 56.287 0.122 0.000 1.115 158 K CB 0.236 32.705 32.500 -0.052 0.000 0.858 158 K HN 0.452 nan 8.250 nan 0.000 0.525 159 D N 1.156 121.614 120.400 0.096 0.000 2.401 159 D HA -0.020 4.619 4.640 -0.002 0.000 0.254 159 D C -1.481 174.868 176.300 0.082 0.000 1.192 159 D CA -1.926 52.119 54.000 0.075 0.000 0.885 159 D CB 1.261 42.104 40.800 0.071 0.000 1.147 159 D HN -0.013 nan 8.370 nan 0.000 0.478 160 P HA -0.207 nan 4.420 nan 0.000 0.217 160 P C 0.982 178.317 177.300 0.058 0.000 1.148 160 P CA 1.413 64.554 63.100 0.069 0.000 0.828 160 P CB 0.096 31.835 31.700 0.066 0.000 0.783 161 A N -0.273 122.579 122.820 0.054 0.000 1.930 161 A HA -0.083 4.237 4.320 -0.002 0.000 0.217 161 A C 2.474 180.089 177.584 0.052 0.000 1.175 161 A CA 1.552 53.618 52.037 0.048 0.000 0.627 161 A CB -1.502 17.523 19.000 0.042 0.000 0.815 161 A HN 0.072 nan 8.150 nan 0.000 0.443 162 V N 0.454 120.407 119.914 0.065 0.000 2.307 162 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 162 V C 2.408 178.546 176.094 0.073 0.000 1.045 162 V CA 1.542 63.889 62.300 0.078 0.000 1.024 162 V CB -0.583 31.308 31.823 0.114 0.000 0.651 162 V HN 0.500 nan 8.190 nan 0.000 0.449 163 I N 0.123 120.731 120.570 0.063 0.000 2.264 163 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 163 I C 2.537 178.691 176.117 0.062 0.000 1.111 163 I CA 1.799 63.105 61.300 0.011 0.000 1.382 163 I CB -1.043 36.874 38.000 -0.138 0.000 1.060 163 I HN 0.506 nan 8.210 nan 0.000 0.418 164 Q N 0.529 120.362 119.800 0.056 0.000 2.084 164 Q HA -0.249 4.090 4.340 -0.002 0.000 0.202 164 Q C 2.231 178.259 176.000 0.047 0.000 0.978 164 Q CA 1.645 57.486 55.803 0.063 0.000 0.844 164 Q CB 0.051 28.819 28.738 0.051 0.000 0.898 164 Q HN 0.533 nan 8.270 nan 0.000 0.426 165 Q N -0.126 119.691 119.800 0.030 0.000 2.084 165 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 165 Q C 2.160 178.136 176.000 -0.039 0.000 0.978 165 Q CA 1.435 57.241 55.803 0.004 0.000 0.844 165 Q CB 0.013 28.756 28.738 0.009 0.000 0.898 165 Q HN 0.426 nan 8.270 nan 0.000 0.426 166 L N -1.181 120.003 121.223 -0.066 0.000 2.179 166 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 166 L C 0.087 176.670 176.870 -0.478 0.000 1.096 166 L CA 0.581 55.259 54.840 -0.271 0.000 0.779 166 L CB 0.187 42.067 42.059 -0.299 0.000 0.922 166 L HN 0.176 nan 8.230 nan 0.000 0.443 167 Y N -1.039 119.232 120.300 -0.048 0.000 2.488 167 Y HA 0.284 4.833 4.550 -0.002 0.000 0.330 167 Y C -1.893 174.013 175.900 0.010 0.000 1.013 167 Y CA -1.999 56.097 58.100 -0.006 0.000 1.304 167 Y CB 0.664 39.142 38.460 0.030 0.000 1.098 167 Y HN -0.117 nan 8.280 nan 0.000 0.498 168 P HA 0.039 nan 4.420 nan 0.000 0.224 168 P C 0.639 177.986 177.300 0.078 0.000 1.159 168 P CA 0.902 64.046 63.100 0.074 0.000 0.824 168 P CB 0.682 32.402 31.700 0.033 0.000 0.833 169 E N -0.138 120.114 120.200 0.086 0.000 2.107 169 E HA 0.241 4.590 4.350 -0.002 0.000 0.191 169 E C 0.899 177.546 176.600 0.078 0.000 0.982 169 E CA 0.911 57.352 56.400 0.068 0.000 0.809 169 E CB -0.284 29.452 29.700 0.060 0.000 0.756 169 E HN 0.215 nan 8.360 nan 0.000 0.459 170 G N 0.109 108.984 108.800 0.125 0.000 2.351 170 G HA2 0.190 4.149 3.960 -0.002 0.000 0.296 170 G HA3 0.190 4.149 3.960 -0.002 0.000 0.296 170 G C -1.926 173.065 174.900 0.152 0.000 1.685 170 G CA -1.081 44.085 45.100 0.111 0.000 0.936 170 G HN 0.028 nan 8.290 nan 0.000 0.714 171 F N 2.814 122.696 119.950 -0.113 0.000 2.408 171 F HA 0.606 5.132 4.527 -0.002 0.000 0.344 171 F C 0.876 176.496 175.800 -0.301 0.000 1.112 171 F CA -1.778 56.004 58.000 -0.364 0.000 1.096 171 F CB 1.385 40.144 39.000 -0.403 0.000 1.129 171 F HN 0.308 nan 8.300 nan 0.000 0.486 172 L N 4.819 125.561 121.223 -0.802 0.000 2.607 172 L HA 0.295 4.634 4.340 -0.002 0.000 0.228 172 L C 0.708 177.063 176.870 -0.858 0.000 1.123 172 L CA 0.914 55.371 54.840 -0.639 0.000 0.890 172 L CB -0.887 40.937 42.059 -0.391 0.000 1.103 172 L HN 0.909 nan 8.230 nan 0.000 0.468 173 G N -1.503 106.278 108.800 -1.697 0.000 2.619 173 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.686 173 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.686 173 G C -0.552 173.783 174.900 -0.942 0.000 1.256 173 G CA -0.359 44.048 45.100 -1.155 0.000 0.826 173 G HN 0.188 nan 8.290 nan 0.000 0.619 174 W N 0.179 121.291 121.300 -0.314 0.000 2.863 174 W HA 0.170 4.829 4.660 -0.001 0.000 0.258 174 W C 2.315 178.718 176.519 -0.195 0.000 1.298 174 W CA 0.787 58.047 57.345 -0.142 0.000 1.451 174 W CB 0.273 29.728 29.460 -0.009 0.000 1.107 174 W HN 0.727 nan 8.180 nan 0.000 0.641 175 D N 0.261 120.656 120.400 -0.009 0.000 2.392 175 D HA -0.112 4.527 4.640 -0.002 0.000 0.228 175 D C 1.415 177.660 176.300 -0.091 0.000 1.003 175 D CA 0.911 54.856 54.000 -0.091 0.000 0.917 175 D CB -0.090 40.672 40.800 -0.063 0.000 0.890 175 D HN 0.311 nan 8.370 nan 0.000 0.532 176 I N 0.150 120.666 120.570 -0.090 0.000 4.225 176 I HA -0.029 4.140 4.170 -0.002 0.000 0.327 176 I C 0.273 176.378 176.117 -0.020 0.000 1.422 176 I CA -0.049 61.225 61.300 -0.043 0.000 1.150 176 I CB 0.621 38.572 38.000 -0.082 0.000 1.192 176 I HN -0.309 nan 8.210 nan 0.000 0.440 177 E N 1.260 121.438 120.200 -0.037 0.000 2.452 177 E HA 0.016 4.365 4.350 -0.002 0.000 0.293 177 E C -0.618 176.038 176.600 0.094 0.000 1.535 177 E CA 0.063 56.478 56.400 0.026 0.000 1.816 177 E CB -0.603 29.101 29.700 0.007 0.000 1.494 177 E HN 0.298 nan 8.360 nan 0.000 0.464 178 H N -0.544 118.527 119.070 0.001 0.000 2.581 178 H HA 0.370 4.925 4.556 -0.002 0.000 0.308 178 H C 1.089 176.459 175.328 0.069 0.000 1.040 178 H CA 0.411 56.460 56.048 0.002 0.000 1.231 178 H CB 0.632 30.343 29.762 -0.084 0.000 1.396 178 H HN 0.358 nan 8.280 nan 0.000 0.467 179 G N 3.330 111.988 108.800 -0.236 0.000 2.153 179 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.252 179 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.252 179 G C 0.654 175.637 174.900 0.138 0.000 0.994 179 G CA 0.519 45.587 45.100 -0.054 0.000 0.698 179 G HN 1.030 nan 8.290 nan 0.000 0.521 180 G N -1.338 107.539 108.800 0.128 0.000 2.695 180 G HA2 0.535 4.494 3.960 -0.002 0.000 0.213 180 G HA3 0.535 4.494 3.960 -0.002 0.000 0.213 180 G C 1.294 176.288 174.900 0.157 0.000 1.406 180 G CA 0.477 45.648 45.100 0.118 0.000 1.049 180 G HN 0.648 nan 8.290 nan 0.000 0.573 181 V N -0.342 119.669 119.914 0.162 0.000 2.332 181 V HA -0.140 3.979 4.120 -0.002 0.000 0.248 181 V C 2.264 178.461 176.094 0.171 0.000 1.055 181 V CA 2.112 64.490 62.300 0.130 0.000 1.038 181 V CB -0.821 31.070 31.823 0.112 0.000 0.651 181 V HN 0.521 nan 8.190 nan 0.000 0.450 182 F N 1.057 121.096 119.950 0.149 0.000 2.031 182 F HA -0.191 4.335 4.527 -0.002 0.000 0.295 182 F C 2.552 178.479 175.800 0.212 0.000 1.133 182 F CA 2.295 60.411 58.000 0.194 0.000 1.188 182 F CB -0.184 38.978 39.000 0.270 0.000 0.974 182 F HN 0.129 nan 8.300 nan 0.000 0.473 183 E N -0.625 119.774 120.200 0.332 0.000 2.077 183 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 183 E C 2.093 178.748 176.600 0.092 0.000 0.989 183 E CA 1.853 58.384 56.400 0.219 0.000 0.800 183 E CB -0.361 29.525 29.700 0.311 0.000 0.746 183 E HN 0.419 nan 8.360 nan 0.000 0.452 184 T N 0.621 115.252 114.554 0.127 0.000 2.746 184 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 184 T C 2.153 176.877 174.700 0.040 0.000 1.039 184 T CA 1.351 63.522 62.100 0.118 0.000 1.142 184 T CB -0.199 68.794 68.868 0.209 0.000 0.866 184 T HN 0.042 nan 8.240 nan 0.000 0.444 185 S N 1.328 117.024 115.700 -0.006 0.000 2.370 185 S HA 0.011 4.480 4.470 -0.002 0.000 0.226 185 S C 2.031 176.583 174.600 -0.081 0.000 1.033 185 S CA 0.866 59.033 58.200 -0.056 0.000 1.011 185 S CB -0.520 62.623 63.200 -0.095 0.000 0.852 185 S HN 0.324 nan 8.310 nan 0.000 0.457 186 L N 0.786 121.934 121.223 -0.124 0.000 2.046 186 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 186 L C 2.554 179.391 176.870 -0.056 0.000 1.077 186 L CA 0.972 55.742 54.840 -0.117 0.000 0.747 186 L CB -0.355 41.617 42.059 -0.146 0.000 0.896 186 L HN 0.339 nan 8.230 nan 0.000 0.432 187 M N -0.868 118.728 119.600 -0.006 0.000 2.175 187 M HA -0.183 4.296 4.480 -0.002 0.000 0.264 187 M C 2.324 178.632 176.300 0.014 0.000 1.063 187 M CA 1.637 56.963 55.300 0.044 0.000 1.119 187 M CB -0.827 31.803 32.600 0.050 0.000 1.377 187 M HN 0.262 nan 8.290 nan 0.000 0.415 188 L N -0.383 120.838 121.223 -0.004 0.000 2.131 188 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 188 L C 2.619 179.461 176.870 -0.047 0.000 1.092 188 L CA 1.123 55.955 54.840 -0.012 0.000 0.759 188 L CB -0.723 41.330 42.059 -0.010 0.000 0.903 188 L HN 0.258 nan 8.230 nan 0.000 0.435 189 A N -0.597 122.179 122.820 -0.074 0.000 1.930 189 A HA -0.016 4.303 4.320 -0.002 0.000 0.215 189 A C 2.143 179.626 177.584 -0.169 0.000 1.176 189 A CA 1.043 53.020 52.037 -0.101 0.000 0.632 189 A CB -0.224 18.718 19.000 -0.097 0.000 0.819 189 A HN 0.346 nan 8.150 nan 0.000 0.445 190 L N -3.025 118.049 121.223 -0.247 0.000 2.286 190 L HA 0.137 4.476 4.340 -0.002 0.000 0.203 190 L C 0.052 176.427 176.870 -0.825 0.000 1.068 190 L CA 0.541 55.041 54.840 -0.566 0.000 0.811 190 L CB 0.255 41.906 42.059 -0.680 0.000 0.989 190 L HN 0.421 nan 8.230 nan 0.000 0.467 191 Y N -0.847 119.434 120.300 -0.032 0.000 2.490 191 Y HA 0.266 4.815 4.550 -0.002 0.000 0.346 191 Y C -1.811 174.073 175.900 -0.028 0.000 1.023 191 Y CA -2.367 55.714 58.100 -0.032 0.000 1.142 191 Y CB -0.118 38.317 38.460 -0.041 0.000 1.126 191 Y HN -0.067 nan 8.280 nan 0.000 0.647 192 P HA -0.154 nan 4.420 nan 0.000 0.219 192 P C 0.610 177.938 177.300 0.046 0.000 1.146 192 P CA 1.470 64.590 63.100 0.034 0.000 0.808 192 P CB 0.602 32.305 31.700 0.005 0.000 0.779 193 D N -0.457 119.977 120.400 0.058 0.000 2.310 193 D HA -0.022 4.617 4.640 -0.002 0.000 0.212 193 D C 1.639 177.959 176.300 0.034 0.000 0.965 193 D CA 0.721 54.747 54.000 0.042 0.000 0.879 193 D CB -0.351 40.474 40.800 0.041 0.000 0.921 193 D HN 0.274 nan 8.370 nan 0.000 0.510 194 L N -0.126 121.124 121.223 0.045 0.000 2.667 194 L HA 0.180 4.519 4.340 -0.002 0.000 0.232 194 L C -0.227 176.642 176.870 -0.001 0.000 1.138 194 L CA -0.089 54.757 54.840 0.009 0.000 0.921 194 L CB 0.744 42.796 42.059 -0.012 0.000 1.180 194 L HN -0.250 nan 8.230 nan 0.000 0.487 195 V N -1.125 118.803 119.914 0.024 0.000 2.709 195 V HA 0.369 4.488 4.120 -0.002 0.000 0.308 195 V C -1.181 174.949 176.094 0.060 0.000 1.062 195 V CA -0.667 61.655 62.300 0.036 0.000 0.901 195 V CB 2.605 34.463 31.823 0.059 0.000 1.003 195 V HN -0.083 nan 8.190 nan 0.000 0.425 196 D N 3.019 123.475 120.400 0.093 0.000 2.408 196 D HA 0.311 4.950 4.640 -0.002 0.000 0.261 196 D C 0.524 176.895 176.300 0.119 0.000 1.190 196 D CA -0.495 53.557 54.000 0.088 0.000 0.910 196 D CB 1.606 42.450 40.800 0.073 0.000 1.097 196 D HN 0.281 nan 8.370 nan 0.000 0.522 197 L N 2.705 123.979 121.223 0.084 0.000 2.187 197 L HA -0.092 4.247 4.340 -0.002 0.000 0.213 197 L C 1.226 178.105 176.870 0.015 0.000 1.100 197 L CA 1.642 56.508 54.840 0.043 0.000 0.765 197 L CB -0.248 41.819 42.059 0.014 0.000 0.904 197 L HN 0.372 nan 8.230 nan 0.000 0.437 198 D N -0.944 119.475 120.400 0.031 0.000 2.350 198 D HA -0.096 4.543 4.640 -0.002 0.000 0.216 198 D C 1.936 178.260 176.300 0.040 0.000 0.968 198 D CA 0.685 54.700 54.000 0.024 0.000 0.894 198 D CB 0.023 40.839 40.800 0.026 0.000 0.909 198 D HN 0.382 nan 8.370 nan 0.000 0.520 199 R N -0.060 120.485 120.500 0.075 0.000 2.334 199 R HA 0.139 4.478 4.340 -0.002 0.000 0.216 199 R C 0.221 176.582 176.300 0.102 0.000 0.905 199 R CA -0.130 56.041 56.100 0.118 0.000 1.064 199 R CB 0.757 31.159 30.300 0.169 0.000 1.046 199 R HN -0.013 nan 8.270 nan 0.000 0.508 200 V N 2.405 122.311 119.914 -0.013 0.000 2.557 200 V HA -0.051 4.068 4.120 -0.002 0.000 0.301 200 V C 0.491 176.515 176.094 -0.117 0.000 1.026 200 V CA 0.438 62.630 62.300 -0.179 0.000 1.137 200 V CB 1.207 32.839 31.823 -0.319 0.000 0.917 200 V HN -0.061 nan 8.190 nan 0.000 0.484 201 V N 4.760 124.593 119.914 -0.134 0.000 2.353 201 V HA 0.146 4.265 4.120 -0.002 0.000 0.264 201 V C 0.423 176.427 176.094 -0.150 0.000 1.049 201 V CA -0.397 61.840 62.300 -0.106 0.000 0.896 201 V CB 1.209 32.948 31.823 -0.140 0.000 1.025 201 V HN 0.918 nan 8.190 nan 0.000 0.475 202 D N 4.553 124.872 120.400 -0.135 0.000 2.545 202 D HA 0.129 4.768 4.640 -0.002 0.000 0.227 202 D C 0.364 176.584 176.300 -0.134 0.000 1.150 202 D CA -0.140 53.751 54.000 -0.182 0.000 1.046 202 D CB -0.234 40.497 40.800 -0.116 0.000 1.098 202 D HN 0.798 nan 8.370 nan 0.000 0.502 203 H N 0.103 119.133 119.070 -0.066 0.000 2.508 203 H HA 0.672 5.227 4.556 -0.002 0.000 0.344 203 H C -2.393 172.900 175.328 -0.059 0.000 1.192 203 H CA -2.235 53.778 56.048 -0.058 0.000 1.290 203 H CB -0.276 29.451 29.762 -0.059 0.000 1.571 203 H HN -0.000 nan 8.280 nan 0.000 0.555 204 P HA 0.161 nan 4.420 nan 0.000 0.274 204 P C -2.603 174.797 177.300 0.166 0.000 1.231 204 P CA -1.363 61.785 63.100 0.081 0.000 0.790 204 P CB 0.019 31.730 31.700 0.019 0.000 0.951 205 P HA 0.034 nan 4.420 nan 0.000 0.264 205 P C -0.134 177.136 177.300 -0.051 0.000 1.183 205 P CA 0.276 63.389 63.100 0.023 0.000 0.763 205 P CB 0.072 31.739 31.700 -0.055 0.000 0.807 206 A N 3.160 125.933 122.820 -0.079 0.000 2.462 206 A HA 0.498 4.817 4.320 -0.002 0.000 0.243 206 A C 0.591 177.926 177.584 -0.416 0.000 1.076 206 A CA 0.350 52.207 52.037 -0.301 0.000 0.773 206 A CB -0.425 18.413 19.000 -0.270 0.000 1.010 206 A HN 0.633 nan 8.150 nan 0.000 0.493 207 T N -0.860 113.305 114.554 -0.648 0.000 2.906 207 T HA 0.798 5.147 4.350 -0.002 0.000 0.295 207 T C -0.706 173.491 174.700 -0.838 0.000 1.061 207 T CA -0.536 61.253 62.100 -0.518 0.000 1.000 207 T CB 1.045 69.756 68.868 -0.263 0.000 1.103 207 T HN 0.419 nan 8.240 nan 0.000 0.486 208 F N 0.466 120.345 119.950 -0.119 0.000 2.626 208 F HA 0.674 5.200 4.527 -0.001 0.000 0.311 208 F C -2.184 173.499 175.800 -0.195 0.000 1.088 208 F CA -2.004 55.895 58.000 -0.167 0.000 0.949 208 F CB 1.185 40.079 39.000 -0.178 0.000 1.322 208 F HN 0.499 nan 8.300 nan 0.000 0.461 209 P HA 0.240 nan 4.420 nan 0.000 0.274 209 P C -2.453 174.710 177.300 -0.230 0.000 1.256 209 P CA -1.486 61.475 63.100 -0.230 0.000 0.795 209 P CB -0.005 31.366 31.700 -0.549 0.000 1.038 210 P HA 0.094 nan 4.420 nan 0.000 0.254 210 P C -0.994 176.376 177.300 0.117 0.000 1.631 210 P CA 0.210 63.325 63.100 0.025 0.000 0.861 210 P CB -0.832 30.919 31.700 0.086 0.000 1.663 211 Y N -3.166 117.145 120.300 0.018 0.000 2.689 211 Y HA 0.688 5.237 4.550 -0.002 0.000 0.333 211 Y C -1.190 174.694 175.900 -0.026 0.000 1.208 211 Y CA -1.471 56.635 58.100 0.009 0.000 1.055 211 Y CB 0.543 39.013 38.460 0.016 0.000 1.304 211 Y HN -0.298 nan 8.280 nan 0.000 0.455 212 D N 0.721 121.221 120.400 0.166 0.000 2.433 212 D HA 0.625 5.264 4.640 -0.002 0.000 0.236 212 D C -1.320 174.990 176.300 0.016 0.000 1.026 212 D CA -0.475 53.499 54.000 -0.043 0.000 0.884 212 D CB 3.154 43.885 40.800 -0.114 0.000 1.384 212 D HN 0.440 nan 8.370 nan 0.000 0.477 213 V N 1.909 121.684 119.914 -0.232 0.000 2.604 213 V HA 0.506 4.625 4.120 -0.002 0.000 0.305 213 V C -0.917 174.897 176.094 -0.468 0.000 1.043 213 V CA -0.654 61.556 62.300 -0.149 0.000 0.888 213 V CB 1.435 33.252 31.823 -0.011 0.000 0.995 213 V HN 0.379 nan 8.190 nan 0.000 0.429 214 F N 3.832 123.815 119.950 0.054 0.000 2.565 214 F HA 0.682 5.208 4.527 -0.001 0.000 0.313 214 F C -1.660 174.156 175.800 0.026 0.000 1.091 214 F CA -1.921 56.101 58.000 0.037 0.000 0.915 214 F CB 1.324 40.351 39.000 0.045 0.000 1.208 214 F HN 0.377 nan 8.300 nan 0.000 0.453 215 P HA 0.102 nan 4.420 nan 0.000 0.269 215 P C -0.498 176.822 177.300 0.034 0.000 1.215 215 P CA -0.293 62.908 63.100 0.168 0.000 0.780 215 P CB 1.241 32.993 31.700 0.087 0.000 0.898 216 V N 1.895 121.816 119.914 0.012 0.000 2.599 216 V HA -0.025 4.094 4.120 -0.002 0.000 0.300 216 V C 0.080 176.056 176.094 -0.197 0.000 1.034 216 V CA 0.080 62.295 62.300 -0.143 0.000 1.115 216 V CB 0.147 31.934 31.823 -0.060 0.000 0.934 216 V HN 0.636 nan 8.190 nan 0.000 0.485 217 D N 8.615 128.899 120.400 -0.195 0.000 2.396 217 D HA 0.394 5.033 4.640 -0.002 0.000 0.225 217 D C -1.397 174.759 176.300 -0.241 0.000 1.121 217 D CA -2.289 51.602 54.000 -0.182 0.000 0.853 217 D CB 1.811 42.552 40.800 -0.097 0.000 1.043 217 D HN 0.397 nan 8.370 nan 0.000 0.500 218 P HA -0.145 nan 4.420 nan 0.000 0.219 218 P C 1.052 178.295 177.300 -0.096 0.000 1.146 218 P CA 0.785 63.659 63.100 -0.377 0.000 0.808 218 P CB 0.152 31.617 31.700 -0.391 0.000 0.779 219 A N 0.674 123.444 122.820 -0.083 0.000 2.019 219 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 219 A C 2.177 179.750 177.584 -0.018 0.000 1.164 219 A CA 1.157 53.170 52.037 -0.039 0.000 0.644 219 A CB -0.988 17.987 19.000 -0.042 0.000 0.805 219 A HN 0.186 nan 8.150 nan 0.000 0.449 220 R N -0.559 119.942 120.500 0.002 0.000 2.313 220 R HA 0.061 4.400 4.340 -0.002 0.000 0.199 220 R C -0.292 176.083 176.300 0.126 0.000 0.958 220 R CA 0.548 56.675 56.100 0.045 0.000 1.047 220 R CB -0.168 30.184 30.300 0.088 0.000 0.955 220 R HN 0.310 nan 8.270 nan 0.000 0.481 221 T N 2.360 117.005 114.554 0.151 0.000 2.859 221 T HA 0.301 4.650 4.350 -0.002 0.000 0.281 221 T C -2.486 172.265 174.700 0.086 0.000 1.005 221 T CA -1.745 60.480 62.100 0.209 0.000 1.025 221 T CB 2.030 71.136 68.868 0.397 0.000 0.977 221 T HN -0.167 nan 8.240 nan 0.000 0.458 222 P HA 0.134 nan 4.420 nan 0.000 0.264 222 P C 0.568 177.868 177.300 -0.000 0.000 1.183 222 P CA -0.079 62.903 63.100 -0.198 0.000 0.763 222 P CB 0.358 31.661 31.700 -0.661 0.000 0.807 223 A N 6.592 129.419 122.820 0.011 0.000 1.927 223 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 223 A C -0.355 177.362 177.584 0.222 0.000 1.185 223 A CA 1.887 53.997 52.037 0.121 0.000 0.639 223 A CB -2.458 16.587 19.000 0.074 0.000 0.820 223 A HN 0.521 nan 8.150 nan 0.000 0.451 224 P HA 0.110 nan 4.420 nan 0.000 0.226 224 P C 1.100 178.492 177.300 0.154 0.000 1.153 224 P CA 1.501 64.625 63.100 0.040 0.000 0.777 224 P CB -0.097 31.481 31.700 -0.203 0.000 0.794 225 G N -1.253 107.614 108.800 0.112 0.000 2.234 225 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.235 225 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.235 225 G C 0.425 175.292 174.900 -0.055 0.000 0.997 225 G CA 0.286 45.261 45.100 -0.208 0.000 0.623 225 G HN 0.574 nan 8.290 nan 0.000 0.514 226 T N -0.343 114.258 114.554 0.079 0.000 2.904 226 T HA 0.676 5.025 4.350 -0.002 0.000 0.290 226 T C 1.489 176.321 174.700 0.221 0.000 1.018 226 T CA -0.118 62.076 62.100 0.158 0.000 1.075 226 T CB 1.776 70.783 68.868 0.232 0.000 0.986 226 T HN 0.251 nan 8.240 nan 0.000 0.523 227 L N 0.953 122.305 121.223 0.214 0.000 2.554 227 L HA 0.231 4.570 4.340 -0.002 0.000 0.225 227 L C 1.049 178.057 176.870 0.230 0.000 1.104 227 L CA -0.086 54.872 54.840 0.196 0.000 0.866 227 L CB -0.063 42.099 42.059 0.170 0.000 1.047 227 L HN 0.943 nan 8.230 nan 0.000 0.468 228 S N -2.436 113.384 115.700 0.200 0.000 2.570 228 S HA 0.354 4.823 4.470 -0.002 0.000 0.270 228 S C -0.614 173.901 174.600 -0.142 0.000 1.149 228 S CA -0.689 57.543 58.200 0.054 0.000 0.837 228 S CB 2.009 65.211 63.200 0.003 0.000 1.124 228 S HN -0.066 nan 8.310 nan 0.000 0.465 229 S N 0.304 115.830 115.700 -0.291 0.000 2.528 229 S HA 0.558 5.027 4.470 -0.002 0.000 0.277 229 S C 0.834 175.328 174.600 -0.177 0.000 1.297 229 S CA -0.115 57.880 58.200 -0.342 0.000 1.052 229 S CB 0.490 63.484 63.200 -0.345 0.000 0.917 229 S HN 1.399 nan 8.310 nan 0.000 0.492 230 A N 4.740 127.428 122.820 -0.219 0.000 2.379 230 A HA 0.251 4.570 4.320 -0.002 0.000 0.236 230 A C 1.778 179.270 177.584 -0.154 0.000 1.272 230 A CA -0.122 51.825 52.037 -0.150 0.000 0.886 230 A CB -0.303 18.598 19.000 -0.164 0.000 0.962 230 A HN 0.947 nan 8.150 nan 0.000 0.504 231 K N 0.524 120.827 120.400 -0.161 0.000 2.127 231 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 231 K C 1.626 178.178 176.600 -0.080 0.000 1.047 231 K CA 2.031 58.246 56.287 -0.120 0.000 0.927 231 K CB -0.160 32.275 32.500 -0.108 0.000 0.716 231 K HN 0.582 nan 8.250 nan 0.000 0.450 232 T N -1.984 112.531 114.554 -0.066 0.000 3.144 232 T HA 0.352 4.701 4.350 -0.002 0.000 0.249 232 T C 0.411 175.069 174.700 -0.069 0.000 1.089 232 T CA -0.055 62.011 62.100 -0.058 0.000 0.989 232 T CB 0.206 69.046 68.868 -0.046 0.000 0.992 232 T HN 0.236 nan 8.240 nan 0.000 0.540 233 A N 1.821 124.605 122.820 -0.061 0.000 2.483 233 A HA 0.592 4.911 4.320 -0.002 0.000 0.238 233 A C 0.644 178.198 177.584 -0.051 0.000 1.070 233 A CA -0.166 51.838 52.037 -0.054 0.000 0.770 233 A CB 0.068 19.058 19.000 -0.017 0.000 1.008 233 A HN 0.986 nan 8.150 nan 0.000 0.497 234 S N 0.767 116.433 115.700 -0.058 0.000 2.570 234 S HA 0.468 4.938 4.470 -0.002 0.000 0.270 234 S C 0.621 175.190 174.600 -0.051 0.000 1.149 234 S CA -0.233 57.937 58.200 -0.049 0.000 0.837 234 S CB 1.291 64.459 63.200 -0.054 0.000 1.124 234 S HN 0.943 nan 8.310 nan 0.000 0.465 235 R N 1.003 121.478 120.500 -0.042 0.000 2.103 235 R HA -0.173 4.166 4.340 -0.002 0.000 0.242 235 R C 1.824 178.094 176.300 -0.050 0.000 1.142 235 R CA 2.195 58.268 56.100 -0.045 0.000 0.960 235 R CB -0.581 29.696 30.300 -0.038 0.000 0.858 235 R HN 0.900 nan 8.270 nan 0.000 0.439 236 E N 0.453 120.626 120.200 -0.046 0.000 2.077 236 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 236 E C 1.808 178.378 176.600 -0.050 0.000 0.989 236 E CA 1.509 57.884 56.400 -0.043 0.000 0.800 236 E CB 0.126 29.803 29.700 -0.038 0.000 0.746 236 E HN 0.363 nan 8.360 nan 0.000 0.452 237 K N -0.410 119.951 120.400 -0.066 0.000 2.057 237 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 237 K C 2.179 178.734 176.600 -0.074 0.000 1.049 237 K CA 1.099 57.336 56.287 -0.083 0.000 0.931 237 K CB -0.301 32.123 32.500 -0.126 0.000 0.714 237 K HN 0.228 nan 8.250 nan 0.000 0.440 238 G N 1.584 110.336 108.800 -0.081 0.000 2.418 238 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 238 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 238 G C 1.293 176.154 174.900 -0.066 0.000 1.158 238 G CA 0.608 45.654 45.100 -0.091 0.000 0.771 238 G HN 0.201 nan 8.290 nan 0.000 0.545 239 E N -0.016 120.153 120.200 -0.052 0.000 2.106 239 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 239 E C 2.465 179.055 176.600 -0.016 0.000 0.984 239 E CA 0.557 56.934 56.400 -0.038 0.000 0.806 239 E CB -0.289 29.389 29.700 -0.036 0.000 0.750 239 E HN 0.410 nan 8.360 nan 0.000 0.458 240 L N 1.078 122.295 121.223 -0.010 0.000 2.027 240 L HA -0.081 4.258 4.340 -0.002 0.000 0.206 240 L C 2.207 179.107 176.870 0.050 0.000 1.074 240 L CA 1.328 56.178 54.840 0.016 0.000 0.745 240 L CB -0.600 41.466 42.059 0.012 0.000 0.898 240 L HN 0.006 nan 8.230 nan 0.000 0.433 241 I N -0.880 119.719 120.570 0.049 0.000 2.151 241 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 241 I C 2.421 178.605 176.117 0.113 0.000 1.080 241 I CA 1.481 62.849 61.300 0.114 0.000 1.339 241 I CB -0.466 37.538 38.000 0.005 0.000 1.039 241 I HN 0.348 nan 8.210 nan 0.000 0.409 242 L N 1.017 122.263 121.223 0.038 0.000 2.012 242 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 242 L C 2.457 179.351 176.870 0.039 0.000 1.073 242 L CA 2.093 56.949 54.840 0.027 0.000 0.748 242 L CB -0.681 41.364 42.059 -0.024 0.000 0.891 242 L HN 0.199 nan 8.230 nan 0.000 0.431 243 E N -0.958 119.262 120.200 0.033 0.000 2.110 243 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 243 E C 2.052 178.686 176.600 0.057 0.000 0.988 243 E CA 1.652 58.071 56.400 0.031 0.000 0.804 243 E CB -0.347 29.366 29.700 0.022 0.000 0.745 243 E HN 0.345 nan 8.360 nan 0.000 0.458 244 V N -0.247 119.721 119.914 0.091 0.000 2.358 244 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 244 V C 2.521 178.706 176.094 0.151 0.000 1.047 244 V CA 1.727 64.103 62.300 0.126 0.000 1.035 244 V CB -0.507 31.412 31.823 0.160 0.000 0.658 244 V HN 0.480 nan 8.190 nan 0.000 0.452 245 C N -0.673 118.730 119.300 0.171 0.000 2.436 245 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 245 C C 2.753 177.747 174.990 0.005 0.000 1.241 245 C CA 0.979 60.091 59.018 0.156 0.000 1.721 245 C CB -0.808 27.075 27.740 0.238 0.000 2.043 245 C HN 0.433 nan 8.230 nan 0.000 0.472 246 V N 0.593 120.511 119.914 0.007 0.000 2.287 246 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 246 V C 2.516 178.586 176.094 -0.040 0.000 1.053 246 V CA 2.366 64.642 62.300 -0.038 0.000 1.027 246 V CB -0.875 30.934 31.823 -0.024 0.000 0.646 246 V HN 0.531 nan 8.190 nan 0.000 0.447 247 Q N 0.783 120.585 119.800 0.003 0.000 2.050 247 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 247 Q C 2.190 178.207 176.000 0.028 0.000 0.980 247 Q CA 2.338 58.151 55.803 0.017 0.000 0.840 247 Q CB -1.033 27.729 28.738 0.040 0.000 0.898 247 Q HN 0.559 nan 8.270 nan 0.000 0.424 248 G N 0.158 109.000 108.800 0.071 0.000 2.418 248 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 248 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 248 G C 1.454 176.370 174.900 0.028 0.000 1.158 248 G CA 0.948 46.163 45.100 0.191 0.000 0.771 248 G HN 0.413 nan 8.290 nan 0.000 0.545 249 I N 1.282 121.627 120.570 -0.375 0.000 2.286 249 I HA -0.090 4.079 4.170 -0.002 0.000 0.245 249 I C 3.276 179.272 176.117 -0.202 0.000 1.104 249 I CA 0.830 61.773 61.300 -0.596 0.000 1.397 249 I CB -0.177 37.419 38.000 -0.674 0.000 1.072 249 I HN 0.228 nan 8.210 nan 0.000 0.417 250 A N 0.649 123.399 122.820 -0.117 0.000 1.908 250 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 250 A C 1.947 179.522 177.584 -0.015 0.000 1.181 250 A CA 2.220 54.226 52.037 -0.051 0.000 0.627 250 A CB -0.625 18.353 19.000 -0.036 0.000 0.818 250 A HN 0.341 nan 8.150 nan 0.000 0.445 251 D N -0.035 120.369 120.400 0.006 0.000 2.097 251 D HA -0.040 4.599 4.640 -0.002 0.000 0.195 251 D C 2.269 178.592 176.300 0.038 0.000 0.989 251 D CA 1.587 55.605 54.000 0.030 0.000 0.827 251 D CB -0.508 40.324 40.800 0.053 0.000 0.966 251 D HN 0.420 nan 8.370 nan 0.000 0.456 252 A N 0.967 123.831 122.820 0.073 0.000 1.902 252 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 252 A C 2.098 179.682 177.584 -0.000 0.000 1.181 252 A CA 0.971 53.058 52.037 0.084 0.000 0.623 252 A CB -0.470 18.681 19.000 0.251 0.000 0.818 252 A HN 0.115 nan 8.150 nan 0.000 0.443 253 I N -0.225 120.343 120.570 -0.003 0.000 2.252 253 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 253 I C 2.457 178.591 176.117 0.028 0.000 1.102 253 I CA 1.281 62.588 61.300 0.011 0.000 1.385 253 I CB -1.443 36.598 38.000 0.068 0.000 1.064 253 I HN 0.314 nan 8.210 nan 0.000 0.414 254 R N 0.552 121.067 120.500 0.025 0.000 2.120 254 R HA -0.217 4.122 4.340 -0.002 0.000 0.234 254 R C 2.181 178.484 176.300 0.005 0.000 1.123 254 R CA 1.503 57.620 56.100 0.028 0.000 0.975 254 R CB -0.226 30.085 30.300 0.017 0.000 0.866 254 R HN 0.442 nan 8.270 nan 0.000 0.446 255 E N 0.851 121.038 120.200 -0.022 0.000 2.047 255 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 255 E C 1.541 178.085 176.600 -0.093 0.000 0.987 255 E CA 1.240 57.615 56.400 -0.042 0.000 0.799 255 E CB 0.149 29.826 29.700 -0.037 0.000 0.752 255 E HN 0.151 nan 8.360 nan 0.000 0.449 256 E N -0.562 119.523 120.200 -0.191 0.000 2.158 256 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 256 E C -0.111 176.227 176.600 -0.436 0.000 0.982 256 E CA 0.574 56.739 56.400 -0.391 0.000 0.823 256 E CB 0.133 29.451 29.700 -0.635 0.000 0.766 256 E HN 0.265 nan 8.360 nan 0.000 0.468 257 F N 1.731 121.665 119.950 -0.026 0.000 2.531 257 F HA 0.302 4.828 4.527 -0.002 0.000 0.333 257 F C -2.136 173.643 175.800 -0.035 0.000 1.292 257 F CA -3.353 54.624 58.000 -0.039 0.000 1.184 257 F CB 0.796 39.765 39.000 -0.051 0.000 1.426 257 F HN -0.201 nan 8.300 nan 0.000 0.559 258 P HA 0.252 nan 4.420 nan 0.000 0.274 258 P C -2.185 175.145 177.300 0.049 0.000 1.237 258 P CA -1.001 62.135 63.100 0.061 0.000 0.793 258 P CB 0.333 32.051 31.700 0.030 0.000 0.977 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.008 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726