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 3kb8_1_A DATA FIRST_RESID -23 DATA SEQUENCE MHHHHHHSSG VXXGTENLYF QSNAMMNQDI EKVLISEEQI QEKVLELGAI DATA SEQUENCE IAEDYKNTVP LAIGVLKGAM PFMADLLKRT DTYLEMDFMA VSSYGHSTVS DATA SEQUENCE TGEVKILKDL DTSVEGRDIL IVEDIIDSGL TLSYLVDLFK YRKAKSVKIV DATA SEQUENCE TLLDKPTGRK VDLKADYVGF TVPHEFVVGY GLDYKEQYRN LPYVGVLKPS DATA SEQUENCE VYS 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 -23 M HA 0.000 nan 4.480 nan 0.000 0.227 -23 M C 0.000 176.411 176.300 0.185 0.000 1.140 -23 M CA 0.000 55.380 55.300 0.134 0.000 0.988 -23 M CB 0.000 32.691 32.600 0.152 0.000 1.302 -22 H N 0.520 119.695 119.070 0.175 0.000 3.079 -22 H HA 0.770 5.326 4.556 0.001 0.000 0.356 -22 H C -1.902 173.536 175.328 0.183 0.000 1.221 -22 H CA -0.716 55.366 56.048 0.057 0.000 1.185 -22 H CB 1.142 30.875 29.762 -0.048 0.000 1.882 -22 H HN 0.756 nan 8.280 nan 0.000 0.543 -21 H N 0.925 120.108 119.070 0.188 0.000 3.016 -21 H HA 0.564 5.120 4.556 0.001 0.000 0.362 -21 H C -1.285 174.090 175.328 0.079 0.000 1.233 -21 H CA -0.780 55.260 56.048 -0.014 0.000 1.124 -21 H CB 2.803 32.137 29.762 -0.714 0.000 1.850 -21 H HN 1.044 nan 8.280 nan 0.000 0.549 -20 H N -0.237 118.859 119.070 0.044 0.000 2.918 -20 H HA 0.318 4.874 4.556 0.001 0.000 0.303 -20 H C -1.415 173.900 175.328 -0.022 0.000 1.380 -20 H CA -0.714 55.319 56.048 -0.025 0.000 1.134 -20 H CB 2.041 31.758 29.762 -0.076 0.000 1.842 -20 H HN 0.953 nan 8.280 nan 0.000 0.533 -19 H N -0.276 118.734 119.070 -0.101 0.000 2.768 -19 H HA 0.493 5.049 4.556 0.001 0.000 0.371 -19 H C -0.946 174.382 175.328 0.001 0.000 1.151 -19 H CA -0.701 55.231 56.048 -0.194 0.000 1.165 -19 H CB 2.844 32.566 29.762 -0.066 0.000 1.722 -19 H HN 0.925 nan 8.280 nan 0.000 0.543 -18 H N 0.024 119.169 119.070 0.124 0.000 2.908 -18 H HA 0.289 4.845 4.556 0.001 0.000 0.350 -18 H C -0.960 174.478 175.328 0.184 0.000 1.217 -18 H CA -0.926 55.218 56.048 0.160 0.000 1.168 -18 H CB 2.285 32.136 29.762 0.147 0.000 1.891 -18 H HN 0.718 nan 8.280 nan 0.000 0.566 -17 H N 0.934 120.180 119.070 0.293 0.000 2.562 -17 H HA 0.227 4.783 4.556 0.001 0.000 0.352 -17 H C -0.987 174.412 175.328 0.118 0.000 1.125 -17 H CA 0.137 56.284 56.048 0.165 0.000 1.379 -17 H CB 1.097 30.908 29.762 0.081 0.000 1.464 -17 H HN 0.678 nan 8.280 nan 0.000 0.563 -16 S N 2.290 117.679 115.700 -0.517 0.000 2.668 -16 S HA 0.118 4.588 4.470 0.001 0.000 0.277 -16 S C -0.132 174.140 174.600 -0.546 0.000 1.170 -16 S CA -0.804 57.168 58.200 -0.380 0.000 0.994 -16 S CB 1.239 64.385 63.200 -0.090 0.000 1.051 -16 S HN 0.618 nan 8.310 nan 0.000 0.484 -15 S N 0.918 116.382 115.700 -0.394 0.000 2.699 -15 S HA 0.536 5.007 4.470 0.001 0.000 0.251 -15 S C 0.768 175.315 174.600 -0.088 0.000 1.179 -15 S CA -0.195 57.885 58.200 -0.200 0.000 1.200 -15 S CB -0.505 62.661 63.200 -0.057 0.000 0.848 -15 S HN 1.503 nan 8.310 nan 0.000 0.472 -14 G N 0.186 108.934 108.800 -0.088 0.000 5.338 -14 G HA2 0.486 4.446 3.960 0.001 0.000 0.198 -14 G HA3 0.486 4.446 3.960 0.001 0.000 0.198 -14 G C -0.683 174.196 174.900 -0.034 0.000 0.708 -14 G CA -0.241 44.836 45.100 -0.038 0.000 0.626 -14 G HN 0.393 nan 8.290 nan 0.000 0.419 -9 T N 0.542 115.106 114.554 0.016 0.000 2.893 -9 T HA 0.611 4.962 4.350 0.001 0.000 0.293 -9 T C -0.817 173.893 174.700 0.016 0.000 1.027 -9 T CA -0.503 61.625 62.100 0.046 0.000 0.988 -9 T CB 2.638 71.514 68.868 0.013 0.000 1.043 -9 T HN 0.232 nan 8.240 nan 0.000 0.461 -8 E N 2.143 122.355 120.200 0.020 0.000 2.210 -8 E HA 0.395 4.745 4.350 0.001 0.000 0.266 -8 E C -0.875 175.628 176.600 -0.162 0.000 0.883 -8 E CA -1.034 55.320 56.400 -0.077 0.000 0.761 -8 E CB 1.203 30.840 29.700 -0.106 0.000 1.156 -8 E HN 0.357 nan 8.360 nan 0.000 0.412 -7 N N 2.712 121.349 118.700 -0.104 0.000 2.419 -7 N HA 0.330 5.071 4.740 0.001 0.000 0.277 -7 N C -1.261 174.142 175.510 -0.178 0.000 1.006 -7 N CA -0.488 52.498 53.050 -0.106 0.000 0.923 -7 N CB 0.916 39.446 38.487 0.072 0.000 1.140 -7 N HN 0.234 nan 8.380 nan 0.000 0.488 -6 L N 3.077 124.064 121.223 -0.394 0.000 2.305 -6 L HA 0.417 4.757 4.340 0.001 0.000 0.284 -6 L C -0.818 175.856 176.870 -0.326 0.000 1.013 -6 L CA -0.542 54.081 54.840 -0.361 0.000 0.819 -6 L CB 0.556 42.380 42.059 -0.392 0.000 1.227 -6 L HN 0.413 nan 8.230 nan 0.000 0.417 -5 Y N 3.378 123.522 120.300 -0.259 0.000 2.328 -5 Y HA 0.607 5.158 4.550 0.001 0.000 0.337 -5 Y C -0.544 175.162 175.900 -0.324 0.000 0.966 -5 Y CA -0.331 57.708 58.100 -0.103 0.000 1.136 -5 Y CB 1.196 39.606 38.460 -0.084 0.000 1.170 -5 Y HN 0.343 nan 8.280 nan 0.000 0.470 -4 F N 1.943 121.819 119.950 -0.123 0.000 2.508 -4 F HA 0.436 4.963 4.527 0.001 0.000 0.325 -4 F C -0.094 175.553 175.800 -0.254 0.000 1.090 -4 F CA -1.253 56.573 58.000 -0.289 0.000 0.945 -4 F CB 1.476 40.011 39.000 -0.775 0.000 1.156 -4 F HN 0.276 nan 8.300 nan 0.000 0.463 -3 Q N 0.946 120.789 119.800 0.073 0.000 2.299 -3 Q HA 0.224 4.565 4.340 0.001 0.000 0.246 -3 Q C 0.882 176.941 176.000 0.099 0.000 0.935 -3 Q CA -0.089 55.759 55.803 0.074 0.000 0.887 -3 Q CB 1.586 30.367 28.738 0.072 0.000 1.223 -3 Q HN 0.749 nan 8.270 nan 0.000 0.439 -2 S N 1.555 117.324 115.700 0.115 0.000 2.400 -2 S HA -0.154 4.316 4.470 0.001 0.000 0.232 -2 S C 1.130 175.809 174.600 0.130 0.000 1.025 -2 S CA 1.466 59.757 58.200 0.153 0.000 0.993 -2 S CB 0.058 63.330 63.200 0.119 0.000 0.808 -2 S HN 0.542 nan 8.310 nan 0.000 0.478 -1 N N 0.850 119.613 118.700 0.105 0.000 2.238 -1 N HA 0.328 5.068 4.740 0.001 0.000 0.222 -1 N C -0.318 175.255 175.510 0.104 0.000 1.133 -1 N CA -0.145 52.960 53.050 0.093 0.000 0.854 -1 N CB 0.162 38.691 38.487 0.070 0.000 1.041 -1 N HN 0.268 nan 8.380 nan 0.000 0.510 0 A N 0.752 123.651 122.820 0.132 0.000 2.440 0 A HA 0.450 4.770 4.320 0.001 0.000 0.251 0 A C -0.088 177.592 177.584 0.160 0.000 1.089 0 A CA 0.142 52.269 52.037 0.149 0.000 0.779 0 A CB 0.136 19.247 19.000 0.185 0.000 1.022 0 A HN 0.234 nan 8.150 nan 0.000 0.492 1 M N 3.285 122.975 119.600 0.151 0.000 2.395 1 M HA 0.315 4.795 4.480 0.001 0.000 0.307 1 M C 0.882 177.298 176.300 0.193 0.000 1.091 1 M CA -0.495 54.895 55.300 0.150 0.000 0.919 1 M CB 1.456 34.127 32.600 0.118 0.000 1.662 1 M HN 0.850 nan 8.290 nan 0.000 0.440 2 M N 1.553 121.285 119.600 0.219 0.000 2.082 2 M HA -0.288 4.192 4.480 0.001 0.000 0.258 2 M C 1.569 178.041 176.300 0.286 0.000 1.069 2 M CA 2.635 58.129 55.300 0.323 0.000 1.102 2 M CB -0.798 31.991 32.600 0.316 0.000 1.336 2 M HN 0.854 nan 8.290 nan 0.000 0.404 3 N N -0.124 118.711 118.700 0.225 0.000 2.205 3 N HA -0.247 4.494 4.740 0.001 0.000 0.186 3 N C 1.527 177.122 175.510 0.141 0.000 1.015 3 N CA 1.195 54.366 53.050 0.202 0.000 0.862 3 N CB -0.296 38.295 38.487 0.173 0.000 0.986 3 N HN 0.344 nan 8.380 nan 0.000 0.429 4 Q N -0.025 119.853 119.800 0.130 0.000 2.436 4 Q HA -0.016 4.325 4.340 0.001 0.000 0.209 4 Q C 0.620 176.674 176.000 0.089 0.000 0.965 4 Q CA 0.866 56.726 55.803 0.095 0.000 0.910 4 Q CB 0.240 29.031 28.738 0.089 0.000 0.980 4 Q HN 0.486 nan 8.270 nan 0.000 0.491 5 D N -0.788 119.686 120.400 0.124 0.000 2.348 5 D HA 0.010 4.650 4.640 0.001 0.000 0.211 5 D C -0.092 176.213 176.300 0.008 0.000 0.998 5 D CA 0.267 54.319 54.000 0.088 0.000 0.873 5 D CB 0.485 41.398 40.800 0.188 0.000 0.925 5 D HN 0.156 nan 8.370 nan 0.000 0.524 6 I N 1.480 122.073 120.570 0.039 0.000 2.325 6 I HA 0.082 4.252 4.170 0.001 0.000 0.291 6 I C 1.662 177.794 176.117 0.026 0.000 1.019 6 I CA -0.204 61.116 61.300 0.033 0.000 1.302 6 I CB 1.383 39.458 38.000 0.125 0.000 1.401 6 I HN -0.076 nan 8.210 nan 0.000 0.485 7 E N 5.123 125.330 120.200 0.012 0.000 2.047 7 E HA -0.075 4.275 4.350 0.001 0.000 0.191 7 E C 0.050 176.650 176.600 -0.000 0.000 0.987 7 E CA 1.232 57.634 56.400 0.004 0.000 0.799 7 E CB 0.546 30.249 29.700 0.005 0.000 0.752 7 E HN 0.376 nan 8.360 nan 0.000 0.449 8 K N -0.042 120.359 120.400 0.002 0.000 2.546 8 K HA 0.264 4.584 4.320 0.001 0.000 0.264 8 K C -1.468 175.117 176.600 -0.026 0.000 0.937 8 K CA -0.695 55.579 56.287 -0.022 0.000 0.833 8 K CB 2.285 34.773 32.500 -0.020 0.000 1.378 8 K HN -0.109 nan 8.250 nan 0.000 0.432 9 V N 3.883 123.743 119.914 -0.091 0.000 2.508 9 V HA 0.049 4.169 4.120 0.001 0.000 0.281 9 V C 1.414 177.458 176.094 -0.083 0.000 1.041 9 V CA -0.095 62.128 62.300 -0.128 0.000 1.016 9 V CB 0.886 32.502 31.823 -0.346 0.000 0.984 9 V HN 0.635 nan 8.190 nan 0.000 0.478 10 L N 6.432 127.624 121.223 -0.051 0.000 2.130 10 L HA 0.395 4.736 4.340 0.001 0.000 0.200 10 L C 0.654 177.429 176.870 -0.157 0.000 1.075 10 L CA 1.694 56.482 54.840 -0.087 0.000 0.768 10 L CB 0.266 42.277 42.059 -0.080 0.000 0.933 10 L HN 0.531 nan 8.230 nan 0.000 0.451 11 I N 0.495 120.946 120.570 -0.198 0.000 2.448 11 I HA 0.241 4.412 4.170 0.001 0.000 0.281 11 I C 0.101 176.096 176.117 -0.204 0.000 1.027 11 I CA -0.542 60.552 61.300 -0.343 0.000 1.111 11 I CB 1.418 39.017 38.000 -0.668 0.000 1.236 11 I HN 0.133 nan 8.210 nan 0.000 0.452 12 S N 3.484 119.085 115.700 -0.166 0.000 2.589 12 S HA 0.076 4.547 4.470 0.001 0.000 0.265 12 S C 1.132 175.688 174.600 -0.073 0.000 1.342 12 S CA -0.158 57.979 58.200 -0.105 0.000 1.005 12 S CB 1.336 64.473 63.200 -0.106 0.000 0.909 12 S HN 0.785 nan 8.310 nan 0.000 0.555 13 E N 0.462 120.656 120.200 -0.010 0.000 2.110 13 E HA -0.235 4.115 4.350 0.001 0.000 0.193 13 E C 1.921 178.507 176.600 -0.023 0.000 0.988 13 E CA 1.431 57.820 56.400 -0.019 0.000 0.804 13 E CB -0.228 29.503 29.700 0.053 0.000 0.745 13 E HN 0.884 nan 8.360 nan 0.000 0.458 14 E N 0.156 120.349 120.200 -0.011 0.000 2.077 14 E HA -0.265 4.085 4.350 0.001 0.000 0.193 14 E C 2.161 178.773 176.600 0.019 0.000 0.989 14 E CA 1.405 57.807 56.400 0.004 0.000 0.800 14 E CB 0.032 29.732 29.700 -0.000 0.000 0.746 14 E HN 0.371 nan 8.360 nan 0.000 0.452 15 Q N 0.165 119.968 119.800 0.006 0.000 2.084 15 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 15 Q C 2.372 178.467 176.000 0.157 0.000 0.978 15 Q CA 1.620 57.465 55.803 0.070 0.000 0.844 15 Q CB -0.114 28.618 28.738 -0.010 0.000 0.898 15 Q HN 0.426 nan 8.270 nan 0.000 0.426 16 I N 0.664 121.256 120.570 0.037 0.000 2.179 16 I HA -0.324 3.846 4.170 0.001 0.000 0.242 16 I C 2.360 178.535 176.117 0.097 0.000 1.088 16 I CA 1.345 62.684 61.300 0.065 0.000 1.357 16 I CB -0.337 37.526 38.000 -0.229 0.000 1.051 16 I HN 0.278 nan 8.210 nan 0.000 0.409 17 Q N 0.559 120.389 119.800 0.049 0.000 2.096 17 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 17 Q C 2.121 178.165 176.000 0.074 0.000 0.982 17 Q CA 1.739 57.580 55.803 0.064 0.000 0.850 17 Q CB -0.139 28.626 28.738 0.045 0.000 0.901 17 Q HN 0.538 nan 8.270 nan 0.000 0.422 18 E N 0.314 120.561 120.200 0.078 0.000 2.106 18 E HA -0.202 4.149 4.350 0.001 0.000 0.192 18 E C 1.888 178.532 176.600 0.073 0.000 0.984 18 E CA 0.939 57.381 56.400 0.070 0.000 0.806 18 E CB 0.053 29.796 29.700 0.070 0.000 0.750 18 E HN 0.024 nan 8.360 nan 0.000 0.458 19 K N 1.007 121.474 120.400 0.112 0.000 2.057 19 K HA -0.122 4.198 4.320 0.001 0.000 0.206 19 K C 2.079 178.731 176.600 0.086 0.000 1.050 19 K CA 1.329 57.653 56.287 0.061 0.000 0.935 19 K CB -0.376 32.145 32.500 0.035 0.000 0.715 19 K HN 0.144 nan 8.250 nan 0.000 0.439 20 V N -0.492 119.509 119.914 0.146 0.000 2.515 20 V HA -0.114 4.006 4.120 0.001 0.000 0.250 20 V C 2.100 178.221 176.094 0.045 0.000 1.058 20 V CA 1.512 63.889 62.300 0.129 0.000 1.064 20 V CB -0.797 31.120 31.823 0.157 0.000 0.675 20 V HN 0.249 nan 8.190 nan 0.000 0.461 21 L N 1.288 122.537 121.223 0.043 0.000 1.994 21 L HA -0.119 4.222 4.340 0.001 0.000 0.208 21 L C 2.617 179.491 176.870 0.008 0.000 1.071 21 L CA 2.664 57.515 54.840 0.018 0.000 0.745 21 L CB -1.013 41.060 42.059 0.023 0.000 0.892 21 L HN 0.597 nan 8.230 nan 0.000 0.431 22 E N -0.531 119.677 120.200 0.015 0.000 2.058 22 E HA -0.245 4.105 4.350 0.001 0.000 0.194 22 E C 2.251 178.851 176.600 0.000 0.000 0.997 22 E CA 1.796 58.201 56.400 0.007 0.000 0.801 22 E CB -0.277 29.426 29.700 0.005 0.000 0.746 22 E HN 0.604 nan 8.360 nan 0.000 0.450 23 L N 0.194 121.417 121.223 0.001 0.000 2.046 23 L HA -0.111 4.229 4.340 0.001 0.000 0.208 23 L C 2.682 179.497 176.870 -0.092 0.000 1.077 23 L CA 1.212 56.036 54.840 -0.028 0.000 0.747 23 L CB -0.694 41.371 42.059 0.010 0.000 0.896 23 L HN 0.333 nan 8.230 nan 0.000 0.432 24 G N -0.474 108.281 108.800 -0.075 0.000 2.440 24 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 24 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 24 G C 1.744 176.604 174.900 -0.066 0.000 1.154 24 G CA 0.831 45.875 45.100 -0.093 0.000 0.767 24 G HN 0.479 nan 8.290 nan 0.000 0.552 25 A N 0.532 123.329 122.820 -0.038 0.000 1.930 25 A HA 0.136 4.456 4.320 0.001 0.000 0.217 25 A C 2.390 179.968 177.584 -0.010 0.000 1.175 25 A CA 1.052 53.078 52.037 -0.019 0.000 0.627 25 A CB -0.269 18.727 19.000 -0.007 0.000 0.815 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 I N -0.406 120.157 120.570 -0.012 0.000 2.142 26 I HA -0.253 3.917 4.170 0.001 0.000 0.240 26 I C 2.294 178.411 176.117 0.001 0.000 1.078 26 I CA 1.451 62.761 61.300 0.017 0.000 1.343 26 I CB -0.348 37.686 38.000 0.057 0.000 1.046 26 I HN 0.282 nan 8.210 nan 0.000 0.405 27 I N 0.810 121.316 120.570 -0.107 0.000 2.286 27 I HA -0.269 3.902 4.170 0.001 0.000 0.248 27 I C 2.774 178.945 176.117 0.090 0.000 1.115 27 I CA 1.243 62.499 61.300 -0.072 0.000 1.392 27 I CB -0.436 37.411 38.000 -0.255 0.000 1.065 27 I HN 0.181 nan 8.210 nan 0.000 0.418 28 A N 0.427 123.258 122.820 0.019 0.000 1.933 28 A HA -0.263 4.057 4.320 0.001 0.000 0.218 28 A C 2.215 179.838 177.584 0.064 0.000 1.175 28 A CA 2.079 54.138 52.037 0.038 0.000 0.628 28 A CB -0.491 18.506 19.000 -0.004 0.000 0.814 28 A HN 0.428 nan 8.150 nan 0.000 0.444 29 E N 0.620 120.847 120.200 0.045 0.000 2.047 29 E HA -0.167 4.184 4.350 0.001 0.000 0.191 29 E C 1.260 177.876 176.600 0.027 0.000 0.987 29 E CA 1.672 58.093 56.400 0.035 0.000 0.799 29 E CB -0.287 29.429 29.700 0.027 0.000 0.752 29 E HN 0.509 nan 8.360 nan 0.000 0.449 30 D N -0.821 119.595 120.400 0.027 0.000 2.178 30 D HA -0.143 4.497 4.640 0.001 0.000 0.202 30 D C 0.502 176.671 176.300 -0.219 0.000 0.974 30 D CA 0.970 54.920 54.000 -0.083 0.000 0.841 30 D CB -0.106 40.655 40.800 -0.065 0.000 0.953 30 D HN 0.350 nan 8.370 nan 0.000 0.478 31 Y N 0.227 120.539 120.300 0.019 0.000 2.708 31 Y HA 0.201 4.751 4.550 0.000 0.000 0.287 31 Y C 1.759 177.669 175.900 0.017 0.000 1.145 31 Y CA -0.423 57.685 58.100 0.014 0.000 1.249 31 Y CB 0.318 38.776 38.460 -0.003 0.000 1.152 31 Y HN -0.212 nan 8.280 nan 0.000 0.532 32 K N 1.285 121.745 120.400 0.101 0.000 2.147 32 K HA -0.169 4.151 4.320 0.001 0.000 0.205 32 K C 1.405 178.049 176.600 0.074 0.000 1.049 32 K CA 1.689 58.027 56.287 0.084 0.000 0.936 32 K CB 0.077 32.606 32.500 0.050 0.000 0.722 32 K HN 0.415 nan 8.250 nan 0.000 0.446 33 N N -0.265 118.465 118.700 0.051 0.000 2.322 33 N HA -0.037 4.703 4.740 0.001 0.000 0.194 33 N C -0.386 175.149 175.510 0.042 0.000 1.126 33 N CA 0.122 53.192 53.050 0.033 0.000 0.845 33 N CB 0.690 39.182 38.487 0.009 0.000 0.976 33 N HN -0.046 nan 8.380 nan 0.000 0.475 34 T N -0.920 113.684 114.554 0.083 0.000 2.868 34 T HA 0.325 4.675 4.350 0.001 0.000 0.306 34 T C -1.652 173.108 174.700 0.100 0.000 1.224 34 T CA -0.646 61.503 62.100 0.082 0.000 1.012 34 T CB 1.783 70.717 68.868 0.110 0.000 1.221 34 T HN -0.159 nan 8.240 nan 0.000 0.499 35 V N 6.663 126.609 119.914 0.053 0.000 2.284 35 V HA 0.514 4.634 4.120 0.001 0.000 0.260 35 V C -2.133 173.958 176.094 -0.004 0.000 1.084 35 V CA -1.885 60.436 62.300 0.034 0.000 0.894 35 V CB 0.638 32.468 31.823 0.011 0.000 1.119 35 V HN 0.700 nan 8.190 nan 0.000 0.484 36 P HA 0.200 nan 4.420 nan 0.000 0.276 36 P C -0.870 176.328 177.300 -0.169 0.000 1.252 36 P CA -0.624 62.397 63.100 -0.132 0.000 0.802 36 P CB 1.444 32.907 31.700 -0.395 0.000 1.035 37 L N 1.512 122.624 121.223 -0.184 0.000 2.264 37 L HA 0.569 4.910 4.340 0.001 0.000 0.287 37 L C -0.350 176.365 176.870 -0.259 0.000 1.039 37 L CA -0.725 53.991 54.840 -0.208 0.000 0.829 37 L CB 0.038 41.975 42.059 -0.202 0.000 1.211 37 L HN 0.423 nan 8.230 nan 0.000 0.427 38 A N 6.907 129.563 122.820 -0.274 0.000 2.276 38 A HA 0.703 5.023 4.320 0.001 0.000 0.300 38 A C -0.443 176.946 177.584 -0.326 0.000 1.235 38 A CA -0.317 51.549 52.037 -0.286 0.000 0.867 38 A CB -0.070 18.761 19.000 -0.282 0.000 1.137 38 A HN 0.706 nan 8.150 nan 0.000 0.527 39 I N 2.340 122.746 120.570 -0.273 0.000 2.465 39 I HA 0.526 4.696 4.170 0.001 0.000 0.291 39 I C 0.655 176.670 176.117 -0.169 0.000 1.014 39 I CA -0.519 60.611 61.300 -0.284 0.000 1.093 39 I CB 2.401 40.276 38.000 -0.208 0.000 1.267 39 I HN 0.689 nan 8.210 nan 0.000 0.431 40 G N 4.761 113.442 108.800 -0.200 0.000 2.416 40 G HA2 0.568 4.529 3.960 0.001 0.000 0.329 40 G HA3 0.568 4.529 3.960 0.001 0.000 0.329 40 G C -0.962 174.043 174.900 0.175 0.000 1.173 40 G CA -0.439 44.691 45.100 0.050 0.000 0.929 40 G HN 0.322 nan 8.290 nan 0.000 0.475 41 V N 3.697 123.710 119.914 0.166 0.000 2.368 41 V HA 0.208 4.328 4.120 0.001 0.000 0.266 41 V C 0.628 176.810 176.094 0.146 0.000 1.045 41 V CA -0.405 61.990 62.300 0.159 0.000 0.899 41 V CB 0.605 32.509 31.823 0.134 0.000 1.006 41 V HN 0.530 nan 8.190 nan 0.000 0.470 42 L N 5.416 126.724 121.223 0.142 0.000 2.467 42 L HA 0.233 4.574 4.340 0.001 0.000 0.270 42 L C 1.348 178.251 176.870 0.054 0.000 1.205 42 L CA 0.080 54.970 54.840 0.084 0.000 0.828 42 L CB 0.349 42.438 42.059 0.048 0.000 1.101 42 L HN 0.630 nan 8.230 nan 0.000 0.479 43 K N 1.580 121.998 120.400 0.031 0.000 2.308 43 K HA 0.063 4.384 4.320 0.001 0.000 0.197 43 K C 1.851 178.463 176.600 0.020 0.000 1.049 43 K CA 0.691 56.986 56.287 0.012 0.000 0.991 43 K CB 0.138 32.633 32.500 -0.009 0.000 0.836 43 K HN 0.897 nan 8.250 nan 0.000 0.500 44 G N 1.469 110.289 108.800 0.033 0.000 2.470 44 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 44 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 44 G C 1.464 176.390 174.900 0.043 0.000 1.121 44 G CA 0.851 45.969 45.100 0.030 0.000 0.766 44 G HN 0.309 nan 8.290 nan 0.000 0.553 45 A N -0.044 122.827 122.820 0.084 0.000 2.169 45 A HA 0.314 4.635 4.320 0.001 0.000 0.212 45 A C 2.147 179.798 177.584 0.112 0.000 1.153 45 A CA 0.862 52.981 52.037 0.137 0.000 0.756 45 A CB -0.243 18.858 19.000 0.168 0.000 0.813 45 A HN 0.296 nan 8.150 nan 0.000 0.471 46 M N 0.452 120.086 119.600 0.056 0.000 2.065 46 M HA -0.079 4.401 4.480 0.001 0.000 0.259 46 M C -0.819 175.454 176.300 -0.045 0.000 1.069 46 M CA 1.786 57.104 55.300 0.030 0.000 1.110 46 M CB -1.799 30.786 32.600 -0.026 0.000 1.328 46 M HN 0.118 nan 8.290 nan 0.000 0.405 47 P HA -0.178 nan 4.420 nan 0.000 0.215 47 P C 1.629 178.747 177.300 -0.303 0.000 1.157 47 P CA 1.231 64.126 63.100 -0.342 0.000 0.868 47 P CB -0.470 30.804 31.700 -0.710 0.000 0.788 48 F N -0.234 119.468 119.950 -0.413 0.000 2.134 48 F HA -0.140 4.388 4.527 0.001 0.000 0.299 48 F C 2.299 178.121 175.800 0.038 0.000 1.097 48 F CA 1.407 59.400 58.000 -0.012 0.000 1.264 48 F CB -0.862 38.218 39.000 0.135 0.000 1.001 48 F HN -0.228 nan 8.300 nan 0.000 0.479 49 M N 0.139 119.692 119.600 -0.078 0.000 2.080 49 M HA -0.154 4.327 4.480 0.001 0.000 0.260 49 M C 2.328 178.541 176.300 -0.145 0.000 1.068 49 M CA 2.129 57.318 55.300 -0.186 0.000 1.109 49 M CB -0.484 32.102 32.600 -0.023 0.000 1.342 49 M HN 0.236 nan 8.290 nan 0.000 0.405 50 A N 0.573 123.362 122.820 -0.052 0.000 1.883 50 A HA -0.234 4.087 4.320 0.001 0.000 0.217 50 A C 1.687 179.248 177.584 -0.038 0.000 1.186 50 A CA 2.317 54.337 52.037 -0.029 0.000 0.624 50 A CB -1.074 17.922 19.000 -0.008 0.000 0.822 50 A HN 0.617 nan 8.150 nan 0.000 0.444 51 D N -0.688 119.710 120.400 -0.003 0.000 2.149 51 D HA -0.083 4.557 4.640 0.001 0.000 0.201 51 D C 1.873 178.149 176.300 -0.040 0.000 0.972 51 D CA 1.213 55.240 54.000 0.046 0.000 0.835 51 D CB -0.404 40.523 40.800 0.213 0.000 0.966 51 D HN 0.365 nan 8.370 nan 0.000 0.476 52 L N 0.590 121.701 121.223 -0.187 0.000 2.027 52 L HA -0.068 4.272 4.340 0.001 0.000 0.206 52 L C 2.098 178.842 176.870 -0.210 0.000 1.074 52 L CA 1.386 56.055 54.840 -0.285 0.000 0.745 52 L CB -0.464 41.197 42.059 -0.663 0.000 0.898 52 L HN -0.027 nan 8.230 nan 0.000 0.433 53 L N 0.050 121.152 121.223 -0.201 0.000 2.201 53 L HA -0.172 4.168 4.340 0.001 0.000 0.212 53 L C 2.457 179.259 176.870 -0.114 0.000 1.105 53 L CA 1.507 56.251 54.840 -0.161 0.000 0.775 53 L CB -0.736 41.231 42.059 -0.154 0.000 0.913 53 L HN 0.430 nan 8.230 nan 0.000 0.440 54 K N -0.318 120.031 120.400 -0.085 0.000 2.486 54 K HA -0.045 4.275 4.320 0.001 0.000 0.194 54 K C 1.422 177.988 176.600 -0.057 0.000 1.033 54 K CA 0.511 56.761 56.287 -0.062 0.000 1.004 54 K CB 0.131 32.608 32.500 -0.038 0.000 0.798 54 K HN 0.194 nan 8.250 nan 0.000 0.495 55 R N 0.941 121.402 120.500 -0.064 0.000 2.362 55 R HA 0.106 4.447 4.340 0.001 0.000 0.227 55 R C -0.217 176.042 176.300 -0.069 0.000 0.905 55 R CA 0.202 56.270 56.100 -0.052 0.000 1.067 55 R CB 0.896 31.175 30.300 -0.035 0.000 1.078 55 R HN 0.038 nan 8.270 nan 0.000 0.516 56 T N 1.696 116.195 114.554 -0.091 0.000 2.910 56 T HA 0.072 4.423 4.350 0.001 0.000 0.323 56 T C -0.386 174.257 174.700 -0.094 0.000 1.091 56 T CA -0.386 61.656 62.100 -0.097 0.000 0.960 56 T CB 1.108 69.896 68.868 -0.132 0.000 1.024 56 T HN -0.103 nan 8.240 nan 0.000 0.509 57 D N 3.034 123.388 120.400 -0.078 0.000 2.619 57 D HA 0.247 4.888 4.640 0.001 0.000 0.224 57 D C -0.131 176.115 176.300 -0.091 0.000 1.133 57 D CA 0.317 54.261 54.000 -0.092 0.000 1.017 57 D CB 0.054 40.812 40.800 -0.069 0.000 1.077 57 D HN 0.404 nan 8.370 nan 0.000 0.503 58 T N 1.397 115.882 114.554 -0.115 0.000 2.840 58 T HA 0.227 4.578 4.350 0.001 0.000 0.317 58 T C -1.112 173.522 174.700 -0.110 0.000 1.401 58 T CA -0.608 61.451 62.100 -0.070 0.000 1.028 58 T CB 0.230 69.117 68.868 0.032 0.000 1.317 58 T HN 0.000 nan 8.240 nan 0.000 0.495 59 Y N 3.400 123.685 120.300 -0.025 0.000 2.620 59 Y HA 0.438 4.989 4.550 0.001 0.000 0.330 59 Y C 0.525 176.392 175.900 -0.055 0.000 1.186 59 Y CA 0.153 58.232 58.100 -0.035 0.000 1.467 59 Y CB 0.240 38.686 38.460 -0.023 0.000 1.262 59 Y HN 0.541 nan 8.280 nan 0.000 0.550 60 L N -0.135 121.112 121.223 0.040 0.000 2.671 60 L HA 0.689 5.030 4.340 0.001 0.000 0.259 60 L C -1.373 175.465 176.870 -0.053 0.000 1.021 60 L CA -1.388 53.428 54.840 -0.039 0.000 0.871 60 L CB 2.019 44.005 42.059 -0.121 0.000 1.472 60 L HN 0.410 nan 8.230 nan 0.000 0.410 61 E N 1.153 121.299 120.200 -0.090 0.000 2.244 61 E HA 0.770 5.120 4.350 0.001 0.000 0.266 61 E C -1.290 175.216 176.600 -0.156 0.000 0.914 61 E CA -0.892 55.451 56.400 -0.095 0.000 0.794 61 E CB 2.310 31.960 29.700 -0.084 0.000 1.210 61 E HN 0.604 nan 8.360 nan 0.000 0.414 62 M N 1.553 121.058 119.600 -0.159 0.000 2.436 62 M HA 0.433 4.914 4.480 0.001 0.000 0.331 62 M C -0.834 175.268 176.300 -0.330 0.000 1.135 62 M CA -0.682 54.453 55.300 -0.276 0.000 0.987 62 M CB 1.699 34.165 32.600 -0.223 0.000 1.687 62 M HN 0.415 nan 8.290 nan 0.000 0.445 63 D N 0.930 120.989 120.400 -0.569 0.000 2.643 63 D HA 0.662 5.302 4.640 0.001 0.000 0.283 63 D C -1.940 173.878 176.300 -0.802 0.000 1.242 63 D CA -0.180 53.556 54.000 -0.440 0.000 0.863 63 D CB 2.117 42.791 40.800 -0.210 0.000 1.382 63 D HN 0.376 nan 8.370 nan 0.000 0.444 64 F N 0.106 120.050 119.950 -0.011 0.000 2.601 64 F HA 0.553 5.080 4.527 0.001 0.000 0.309 64 F C -0.006 175.814 175.800 0.035 0.000 1.089 64 F CA -0.669 57.337 58.000 0.009 0.000 0.940 64 F CB 1.990 40.991 39.000 0.002 0.000 1.273 64 F HN 0.026 nan 8.300 nan 0.000 0.450 65 M N 1.959 121.701 119.600 0.235 0.000 2.591 65 M HA 0.815 5.295 4.480 0.001 0.000 0.306 65 M C -1.130 175.261 176.300 0.153 0.000 1.190 65 M CA -0.875 54.534 55.300 0.182 0.000 0.889 65 M CB 2.563 35.280 32.600 0.195 0.000 1.728 65 M HN 0.706 nan 8.290 nan 0.000 0.458 66 A N 1.987 124.872 122.820 0.109 0.000 2.371 66 A HA 0.879 5.200 4.320 0.001 0.000 0.311 66 A C -0.976 176.637 177.584 0.048 0.000 1.068 66 A CA -0.649 51.429 52.037 0.069 0.000 0.744 66 A CB 1.326 20.352 19.000 0.044 0.000 1.239 66 A HN 0.776 nan 8.150 nan 0.000 0.435 67 V N -0.905 119.024 119.914 0.026 0.000 3.160 67 V HA 0.976 5.096 4.120 0.001 0.000 0.310 67 V C -0.286 175.777 176.094 -0.053 0.000 1.181 67 V CA -0.558 61.735 62.300 -0.011 0.000 1.047 67 V CB 1.587 33.415 31.823 0.008 0.000 1.068 67 V HN 1.096 nan 8.190 nan 0.000 0.441 68 S N 0.335 115.957 115.700 -0.129 0.000 2.549 68 S HA 0.664 5.135 4.470 0.001 0.000 0.280 68 S C -0.528 173.913 174.600 -0.265 0.000 1.109 68 S CA -0.141 57.964 58.200 -0.159 0.000 0.905 68 S CB 1.947 65.047 63.200 -0.166 0.000 1.081 68 S HN 1.503 nan 8.310 nan 0.000 0.477 69 S N 2.004 117.593 115.700 -0.186 0.000 2.565 69 S HA 0.366 4.837 4.470 0.001 0.000 0.276 69 S C 0.001 174.470 174.600 -0.219 0.000 1.326 69 S CA -0.123 57.970 58.200 -0.179 0.000 1.045 69 S CB 0.187 63.341 63.200 -0.076 0.000 0.918 69 S HN 0.732 nan 8.310 nan 0.000 0.505 70 Y N 3.578 123.822 120.300 -0.093 0.000 2.466 70 Y HA 0.318 4.868 4.550 0.000 0.000 0.272 70 Y C 1.628 177.441 175.900 -0.145 0.000 1.169 70 Y CA 0.455 58.488 58.100 -0.112 0.000 1.285 70 Y CB 0.034 38.408 38.460 -0.143 0.000 1.078 70 Y HN 1.089 nan 8.280 nan 0.000 0.523 71 G N 0.294 109.096 108.800 0.004 0.000 2.548 71 G HA2 -0.335 3.625 3.960 0.001 0.000 0.208 71 G HA3 -0.335 3.625 3.960 0.001 0.000 0.208 71 G C 0.366 175.227 174.900 -0.064 0.000 1.308 71 G CA -0.089 44.999 45.100 -0.020 0.000 0.924 71 G HN 0.560 nan 8.290 nan 0.000 0.540 72 H N -0.570 118.516 119.070 0.026 0.000 2.421 72 H HA -0.202 4.355 4.556 0.001 0.000 0.287 72 H C 2.605 177.941 175.328 0.014 0.000 1.129 72 H CA 3.300 59.358 56.048 0.016 0.000 1.179 72 H CB -0.656 29.111 29.762 0.010 0.000 1.352 72 H HN 1.020 nan 8.280 nan 0.000 0.488 73 S N -0.876 114.674 115.700 -0.250 0.000 2.453 73 S HA -0.114 4.356 4.470 0.001 0.000 0.231 73 S C 1.946 176.509 174.600 -0.061 0.000 1.005 73 S CA 1.047 59.166 58.200 -0.134 0.000 0.949 73 S CB -0.301 62.775 63.200 -0.206 0.000 0.774 73 S HN 0.547 nan 8.310 nan 0.000 0.510 74 T N 2.294 116.825 114.554 -0.038 0.000 2.809 74 T HA 0.068 4.418 4.350 0.001 0.000 0.260 74 T C 1.922 176.608 174.700 -0.023 0.000 1.039 74 T CA 1.060 63.137 62.100 -0.038 0.000 1.141 74 T CB -0.470 68.374 68.868 -0.041 0.000 0.869 74 T HN 0.243 nan 8.240 nan 0.000 0.437 75 V N 2.535 122.449 119.914 0.000 0.000 2.317 75 V HA -0.203 3.918 4.120 0.001 0.000 0.251 75 V C 2.623 178.729 176.094 0.020 0.000 1.065 75 V CA 2.304 64.616 62.300 0.020 0.000 1.049 75 V CB -0.780 31.069 31.823 0.043 0.000 0.651 75 V HN 0.657 nan 8.190 nan 0.000 0.450 76 S N -2.839 112.872 115.700 0.019 0.000 2.517 76 S HA 0.022 4.493 4.470 0.001 0.000 0.214 76 S C 1.436 176.041 174.600 0.007 0.000 0.991 76 S CA 0.728 58.940 58.200 0.019 0.000 0.906 76 S CB 0.621 63.840 63.200 0.032 0.000 0.789 76 S HN 0.539 nan 8.310 nan 0.000 0.513 77 T N -0.270 114.277 114.554 -0.011 0.000 2.993 77 T HA 0.509 4.860 4.350 0.001 0.000 0.260 77 T C 1.362 176.049 174.700 -0.021 0.000 0.939 77 T CA 0.418 62.510 62.100 -0.013 0.000 0.886 77 T CB 0.634 69.483 68.868 -0.031 0.000 1.209 77 T HN 0.689 nan 8.240 nan 0.000 0.518 78 G N 2.232 110.999 108.800 -0.056 0.000 2.258 78 G HA2 -0.241 3.720 3.960 0.001 0.000 0.233 78 G HA3 -0.241 3.720 3.960 0.001 0.000 0.233 78 G C 0.033 174.744 174.900 -0.314 0.000 1.006 78 G CA 0.172 45.228 45.100 -0.074 0.000 0.620 78 G HN 0.590 nan 8.290 nan 0.000 0.511 79 E N 0.993 120.903 120.200 -0.483 0.000 2.480 79 E HA 0.372 4.723 4.350 0.001 0.000 0.258 79 E C 0.605 176.926 176.600 -0.464 0.000 0.984 79 E CA 0.372 56.209 56.400 -0.938 0.000 0.930 79 E CB 0.435 29.866 29.700 -0.448 0.000 0.936 79 E HN 0.982 nan 8.360 nan 0.000 0.466 80 V N 1.391 120.978 119.914 -0.545 0.000 3.102 80 V HA 0.483 4.604 4.120 0.001 0.000 0.312 80 V C -0.431 175.507 176.094 -0.260 0.000 1.135 80 V CA -1.275 60.844 62.300 -0.303 0.000 1.022 80 V CB 1.681 33.386 31.823 -0.197 0.000 1.056 80 V HN 0.633 nan 8.190 nan 0.000 0.436 81 K N 2.117 122.142 120.400 -0.625 0.000 2.297 81 K HA 0.425 4.745 4.320 0.001 0.000 0.286 81 K C -0.648 175.877 176.600 -0.124 0.000 1.053 81 K CA -0.640 55.387 56.287 -0.433 0.000 0.940 81 K CB 0.695 32.786 32.500 -0.682 0.000 1.019 81 K HN 0.657 nan 8.250 nan 0.000 0.475 82 I N 7.265 127.843 120.570 0.013 0.000 2.379 82 I HA -0.012 4.159 4.170 0.001 0.000 0.290 82 I C 1.062 177.196 176.117 0.027 0.000 1.063 82 I CA 0.253 61.582 61.300 0.049 0.000 1.351 82 I CB 0.729 38.787 38.000 0.097 0.000 1.410 82 I HN 0.797 nan 8.210 nan 0.000 0.505 83 L N 4.990 126.224 121.223 0.017 0.000 2.357 83 L HA 0.079 4.419 4.340 0.001 0.000 0.211 83 L C 0.614 177.503 176.870 0.031 0.000 1.075 83 L CA 0.518 55.365 54.840 0.012 0.000 0.830 83 L CB -0.073 41.984 42.059 -0.004 0.000 0.996 83 L HN 0.453 nan 8.230 nan 0.000 0.467 84 K N 0.421 120.851 120.400 0.049 0.000 2.613 84 K HA 0.263 4.583 4.320 0.001 0.000 0.248 84 K C -1.244 175.409 176.600 0.088 0.000 0.959 84 K CA -0.431 55.894 56.287 0.063 0.000 0.855 84 K CB 1.248 33.785 32.500 0.062 0.000 1.143 84 K HN -0.214 nan 8.250 nan 0.000 0.437 85 D N 2.839 123.291 120.400 0.086 0.000 2.432 85 D HA 0.321 4.961 4.640 0.001 0.000 0.258 85 D C -0.051 176.308 176.300 0.098 0.000 1.146 85 D CA -0.499 53.565 54.000 0.106 0.000 1.015 85 D CB 0.824 41.682 40.800 0.097 0.000 1.107 85 D HN 0.595 nan 8.370 nan 0.000 0.529 86 L N 1.253 122.536 121.223 0.099 0.000 2.483 86 L HA 0.050 4.390 4.340 0.001 0.000 0.275 86 L C 1.146 178.040 176.870 0.039 0.000 1.220 86 L CA -0.175 54.697 54.840 0.053 0.000 0.833 86 L CB 0.305 42.369 42.059 0.008 0.000 1.102 86 L HN 0.345 nan 8.230 nan 0.000 0.490 87 D N -0.509 119.906 120.400 0.025 0.000 2.355 87 D HA 0.010 4.651 4.640 0.001 0.000 0.218 87 D C 0.607 176.910 176.300 0.004 0.000 1.004 87 D CA 0.624 54.637 54.000 0.022 0.000 0.880 87 D CB 0.381 41.198 40.800 0.027 0.000 0.911 87 D HN 0.522 nan 8.370 nan 0.000 0.528 88 T N -0.926 113.620 114.554 -0.013 0.000 2.883 88 T HA 0.391 4.741 4.350 0.001 0.000 0.296 88 T C -0.688 173.995 174.700 -0.028 0.000 1.117 88 T CA -0.720 61.366 62.100 -0.023 0.000 1.006 88 T CB 1.400 70.245 68.868 -0.039 0.000 1.191 88 T HN -0.035 nan 8.240 nan 0.000 0.508 89 S N 1.339 117.023 115.700 -0.026 0.000 2.592 89 S HA 0.316 4.786 4.470 0.001 0.000 0.271 89 S C 1.205 175.776 174.600 -0.049 0.000 1.326 89 S CA -0.681 57.505 58.200 -0.025 0.000 1.024 89 S CB 1.141 64.329 63.200 -0.020 0.000 0.921 89 S HN 0.484 nan 8.310 nan 0.000 0.527 90 V N 0.701 120.590 119.914 -0.042 0.000 2.878 90 V HA 0.070 4.191 4.120 0.001 0.000 0.250 90 V C 1.392 177.455 176.094 -0.052 0.000 1.075 90 V CA 0.799 63.059 62.300 -0.068 0.000 1.096 90 V CB -0.926 30.884 31.823 -0.021 0.000 0.724 90 V HN 0.986 nan 8.190 nan 0.000 0.467 91 E N 0.702 120.876 120.200 -0.043 0.000 2.585 91 E HA 0.140 4.491 4.350 0.001 0.000 0.252 91 E C 1.315 177.892 176.600 -0.038 0.000 0.981 91 E CA 0.774 57.147 56.400 -0.044 0.000 0.943 91 E CB 0.016 29.688 29.700 -0.048 0.000 0.923 91 E HN 0.487 nan 8.360 nan 0.000 0.486 92 G N 4.296 113.076 108.800 -0.032 0.000 2.184 92 G HA2 -0.267 3.693 3.960 0.001 0.000 0.264 92 G HA3 -0.267 3.693 3.960 0.001 0.000 0.264 92 G C 0.141 175.027 174.900 -0.022 0.000 0.975 92 G CA 0.227 45.313 45.100 -0.024 0.000 0.642 92 G HN 0.475 nan 8.290 nan 0.000 0.536 93 R N 0.815 121.295 120.500 -0.034 0.000 2.500 93 R HA 0.431 4.771 4.340 0.001 0.000 0.277 93 R C -0.562 175.726 176.300 -0.020 0.000 1.026 93 R CA -0.769 55.308 56.100 -0.039 0.000 1.058 93 R CB 0.548 30.801 30.300 -0.078 0.000 1.078 93 R HN 0.218 nan 8.270 nan 0.000 0.509 94 D N 2.512 122.916 120.400 0.007 0.000 2.347 94 D HA 0.198 4.839 4.640 0.001 0.000 0.235 94 D C 0.142 176.444 176.300 0.002 0.000 1.149 94 D CA -0.141 53.900 54.000 0.068 0.000 0.850 94 D CB 1.195 42.106 40.800 0.185 0.000 1.061 94 D HN 0.104 nan 8.370 nan 0.000 0.487 95 I N 2.947 123.504 120.570 -0.022 0.000 2.353 95 I HA 0.220 4.390 4.170 0.001 0.000 0.293 95 I C 0.141 176.225 176.117 -0.054 0.000 0.992 95 I CA -0.792 60.435 61.300 -0.122 0.000 1.268 95 I CB 1.194 39.060 38.000 -0.222 0.000 1.387 95 I HN 0.196 nan 8.210 nan 0.000 0.478 96 L N 8.418 129.558 121.223 -0.138 0.000 2.316 96 L HA 0.549 4.889 4.340 0.001 0.000 0.280 96 L C -0.540 176.289 176.870 -0.068 0.000 1.006 96 L CA -0.069 54.718 54.840 -0.087 0.000 0.836 96 L CB 0.822 42.723 42.059 -0.263 0.000 1.221 96 L HN 0.358 nan 8.230 nan 0.000 0.418 97 I N 5.662 126.255 120.570 0.038 0.000 2.342 97 I HA 0.335 4.505 4.170 0.001 0.000 0.291 97 I C -0.436 175.738 176.117 0.094 0.000 1.010 97 I CA -0.676 60.667 61.300 0.072 0.000 1.308 97 I CB 1.406 39.505 38.000 0.164 0.000 1.400 97 I HN 0.255 nan 8.210 nan 0.000 0.488 98 V N 5.584 125.540 119.914 0.071 0.000 2.398 98 V HA 0.440 4.561 4.120 0.001 0.000 0.286 98 V C -0.123 176.088 176.094 0.194 0.000 1.026 98 V CA -0.465 61.913 62.300 0.129 0.000 0.868 98 V CB 1.462 33.298 31.823 0.022 0.000 0.982 98 V HN 0.678 nan 8.190 nan 0.000 0.443 99 E N 2.358 122.720 120.200 0.270 0.000 2.392 99 E HA 0.420 4.771 4.350 0.001 0.000 0.269 99 E C 0.031 176.745 176.600 0.191 0.000 0.924 99 E CA -0.532 55.991 56.400 0.205 0.000 0.784 99 E CB 1.992 31.781 29.700 0.148 0.000 1.292 99 E HN 0.656 nan 8.360 nan 0.000 0.447 100 D N 1.863 122.329 120.400 0.111 0.000 2.197 100 D HA 0.115 4.756 4.640 0.001 0.000 0.212 100 D C 0.624 176.916 176.300 -0.013 0.000 0.963 100 D CA 0.523 54.544 54.000 0.035 0.000 0.864 100 D CB 0.496 41.322 40.800 0.043 0.000 1.009 100 D HN 0.323 nan 8.370 nan 0.000 0.479 101 I N -0.593 119.987 120.570 0.016 0.000 2.775 101 I HA 0.380 4.550 4.170 0.001 0.000 0.295 101 I C -1.753 174.382 176.117 0.029 0.000 1.287 101 I CA -1.049 60.254 61.300 0.006 0.000 1.029 101 I CB 2.337 40.330 38.000 -0.010 0.000 1.282 101 I HN -0.183 nan 8.210 nan 0.000 0.426 102 I N 6.719 127.306 120.570 0.029 0.000 2.406 102 I HA 0.402 4.573 4.170 0.001 0.000 0.290 102 I C -0.448 175.687 176.117 0.030 0.000 0.999 102 I CA -0.259 61.064 61.300 0.038 0.000 1.124 102 I CB 1.728 39.755 38.000 0.046 0.000 1.289 102 I HN 0.609 nan 8.210 nan 0.000 0.441 103 D N 2.210 122.631 120.400 0.034 0.000 3.028 103 D HA -0.019 4.621 4.640 0.001 0.000 0.205 103 D C 1.836 178.157 176.300 0.035 0.000 1.489 103 D CA 1.114 55.133 54.000 0.033 0.000 1.452 103 D CB -0.024 40.800 40.800 0.040 0.000 1.052 103 D HN 0.421 nan 8.370 nan 0.000 0.221 104 S N -0.483 115.240 115.700 0.040 0.000 2.383 104 S HA 0.146 4.616 4.470 0.001 0.000 0.227 104 S C 1.925 176.548 174.600 0.038 0.000 1.026 104 S CA 1.853 60.076 58.200 0.038 0.000 0.981 104 S CB -0.357 62.866 63.200 0.038 0.000 0.818 104 S HN 0.811 nan 8.310 nan 0.000 0.472 105 G N 1.168 109.994 108.800 0.043 0.000 2.184 105 G HA2 -0.295 3.666 3.960 0.001 0.000 0.264 105 G HA3 -0.295 3.666 3.960 0.001 0.000 0.264 105 G C 0.703 175.634 174.900 0.053 0.000 0.975 105 G CA 0.560 45.688 45.100 0.048 0.000 0.642 105 G HN 0.520 nan 8.290 nan 0.000 0.536 106 L N -0.047 121.204 121.223 0.048 0.000 1.971 106 L HA -0.134 4.206 4.340 0.001 0.000 0.215 106 L C 3.116 180.029 176.870 0.071 0.000 1.072 106 L CA 2.466 57.337 54.840 0.051 0.000 0.758 106 L CB -0.963 41.116 42.059 0.033 0.000 0.889 106 L HN 0.351 nan 8.230 nan 0.000 0.433 107 T N -0.095 114.494 114.554 0.057 0.000 2.746 107 T HA -0.181 4.169 4.350 0.001 0.000 0.267 107 T C 1.766 176.537 174.700 0.118 0.000 1.039 107 T CA 1.319 63.463 62.100 0.073 0.000 1.142 107 T CB -0.234 68.656 68.868 0.036 0.000 0.866 107 T HN 0.111 nan 8.240 nan 0.000 0.444 108 L N 1.036 122.313 121.223 0.089 0.000 2.083 108 L HA 0.041 4.381 4.340 0.001 0.000 0.209 108 L C 2.561 179.473 176.870 0.070 0.000 1.083 108 L CA 1.657 56.548 54.840 0.085 0.000 0.752 108 L CB -1.029 41.081 42.059 0.084 0.000 0.899 108 L HN 0.162 nan 8.230 nan 0.000 0.433 109 S N -1.693 114.052 115.700 0.076 0.000 2.368 109 S HA -0.285 4.185 4.470 0.001 0.000 0.225 109 S C 2.117 176.746 174.600 0.049 0.000 1.030 109 S CA 1.368 59.604 58.200 0.060 0.000 0.999 109 S CB -0.659 62.580 63.200 0.064 0.000 0.844 109 S HN 0.650 nan 8.310 nan 0.000 0.459 110 Y N 1.796 122.073 120.300 -0.038 0.000 2.165 110 Y HA -0.106 4.445 4.550 0.001 0.000 0.286 110 Y C 1.872 177.688 175.900 -0.141 0.000 1.155 110 Y CA 1.851 59.913 58.100 -0.063 0.000 1.164 110 Y CB -0.379 38.055 38.460 -0.043 0.000 0.978 110 Y HN 0.264 nan 8.280 nan 0.000 0.513 111 L N -1.404 119.718 121.223 -0.167 0.000 2.072 111 L HA -0.183 4.158 4.340 0.001 0.000 0.205 111 L C 2.383 178.861 176.870 -0.653 0.000 1.079 111 L CA 0.897 55.448 54.840 -0.482 0.000 0.752 111 L CB -0.694 41.219 42.059 -0.242 0.000 0.906 111 L HN 0.112 nan 8.230 nan 0.000 0.436 112 V N 0.035 119.808 119.914 -0.234 0.000 2.255 112 V HA -0.326 3.794 4.120 0.001 0.000 0.247 112 V C 2.024 178.062 176.094 -0.093 0.000 1.051 112 V CA 2.098 64.366 62.300 -0.054 0.000 1.018 112 V CB -0.496 31.352 31.823 0.041 0.000 0.641 112 V HN 0.460 nan 8.190 nan 0.000 0.445 113 D N -0.431 119.888 120.400 -0.134 0.000 2.269 113 D HA -0.090 4.550 4.640 0.001 0.000 0.208 113 D C 1.916 178.128 176.300 -0.147 0.000 0.963 113 D CA 0.706 54.649 54.000 -0.096 0.000 0.864 113 D CB -0.147 40.612 40.800 -0.067 0.000 0.936 113 D HN 0.357 nan 8.370 nan 0.000 0.505 114 L N 0.200 121.198 121.223 -0.374 0.000 2.017 114 L HA -0.149 4.191 4.340 0.001 0.000 0.208 114 L C 1.830 178.637 176.870 -0.106 0.000 1.073 114 L CA 1.591 56.220 54.840 -0.352 0.000 0.745 114 L CB -0.688 40.969 42.059 -0.669 0.000 0.894 114 L HN -0.157 nan 8.230 nan 0.000 0.432 115 F N 0.221 120.157 119.950 -0.022 0.000 2.234 115 F HA -0.103 4.424 4.527 0.000 0.000 0.299 115 F C 2.361 178.155 175.800 -0.010 0.000 1.087 115 F CA 1.077 59.071 58.000 -0.010 0.000 1.340 115 F CB -0.991 38.004 39.000 -0.009 0.000 1.031 115 F HN 0.117 nan 8.300 nan 0.000 0.500 116 K N -0.862 119.633 120.400 0.159 0.000 2.057 116 K HA -0.212 4.108 4.320 0.001 0.000 0.206 116 K C 2.054 178.695 176.600 0.068 0.000 1.050 116 K CA 1.495 57.839 56.287 0.096 0.000 0.935 116 K CB -0.726 31.819 32.500 0.074 0.000 0.715 116 K HN 0.254 nan 8.250 nan 0.000 0.439 117 Y N 2.294 122.591 120.300 -0.005 0.000 2.207 117 Y HA -0.190 4.361 4.550 0.000 0.000 0.287 117 Y C 1.425 177.334 175.900 0.015 0.000 1.156 117 Y CA 1.482 59.576 58.100 -0.011 0.000 1.182 117 Y CB -0.086 38.347 38.460 -0.046 0.000 0.979 117 Y HN -0.116 nan 8.280 nan 0.000 0.521 118 R N 1.137 121.530 120.500 -0.179 0.000 2.328 118 R HA 0.009 4.349 4.340 0.001 0.000 0.206 118 R C 0.175 176.394 176.300 -0.135 0.000 0.990 118 R CA 0.611 56.591 56.100 -0.200 0.000 1.085 118 R CB -0.293 30.029 30.300 0.038 0.000 0.998 118 R HN 0.283 nan 8.270 nan 0.000 0.484 119 K N -0.696 119.631 120.400 -0.122 0.000 3.117 119 K HA -0.189 4.131 4.320 0.001 0.000 0.269 119 K C -0.203 176.380 176.600 -0.027 0.000 1.098 119 K CA 0.349 56.593 56.287 -0.072 0.000 0.785 119 K CB -1.656 30.785 32.500 -0.099 0.000 1.242 119 K HN 0.389 nan 8.250 nan 0.000 0.491 120 A N 1.178 124.003 122.820 0.008 0.000 2.520 120 A HA -0.013 4.308 4.320 0.001 0.000 0.235 120 A C 1.389 178.980 177.584 0.011 0.000 1.065 120 A CA 0.767 52.810 52.037 0.010 0.000 0.764 120 A CB 0.384 19.412 19.000 0.045 0.000 1.002 120 A HN 0.416 nan 8.150 nan 0.000 0.502 121 K N 0.148 120.553 120.400 0.007 0.000 2.103 121 K HA -0.034 4.287 4.320 0.001 0.000 0.204 121 K C 0.327 176.944 176.600 0.028 0.000 1.052 121 K CA 1.463 57.758 56.287 0.013 0.000 0.945 121 K CB -0.084 32.423 32.500 0.012 0.000 0.722 121 K HN 0.936 nan 8.250 nan 0.000 0.443 122 S N -1.168 114.559 115.700 0.045 0.000 2.537 122 S HA 0.454 4.924 4.470 0.001 0.000 0.271 122 S C -1.105 173.547 174.600 0.086 0.000 1.148 122 S CA -1.159 57.079 58.200 0.064 0.000 0.868 122 S CB 2.236 65.477 63.200 0.069 0.000 1.115 122 S HN -0.143 nan 8.310 nan 0.000 0.461 123 V N 2.244 122.219 119.914 0.102 0.000 2.483 123 V HA 0.618 4.738 4.120 0.001 0.000 0.297 123 V C -0.390 175.788 176.094 0.140 0.000 1.027 123 V CA -0.522 61.856 62.300 0.130 0.000 0.855 123 V CB 1.527 33.454 31.823 0.174 0.000 0.995 123 V HN 0.944 nan 8.190 nan 0.000 0.424 124 K N 4.278 124.782 120.400 0.174 0.000 2.400 124 K HA 0.793 5.114 4.320 0.001 0.000 0.246 124 K C -1.433 175.289 176.600 0.203 0.000 0.995 124 K CA -0.886 55.520 56.287 0.198 0.000 0.840 124 K CB 3.025 35.712 32.500 0.311 0.000 1.293 124 K HN 0.468 nan 8.250 nan 0.000 0.445 125 I N 1.176 121.870 120.570 0.207 0.000 2.545 125 I HA 0.309 4.479 4.170 0.001 0.000 0.292 125 I C -1.104 175.190 176.117 0.295 0.000 1.040 125 I CA -1.107 60.317 61.300 0.208 0.000 1.068 125 I CB 2.183 40.276 38.000 0.154 0.000 1.251 125 I HN 0.180 nan 8.210 nan 0.000 0.424 126 V N 5.450 125.538 119.914 0.291 0.000 2.444 126 V HA 0.609 4.730 4.120 0.001 0.000 0.294 126 V C -0.639 175.666 176.094 0.352 0.000 1.022 126 V CA 0.090 62.602 62.300 0.352 0.000 0.850 126 V CB 1.902 33.888 31.823 0.271 0.000 0.992 126 V HN 0.831 nan 8.190 nan 0.000 0.426 127 T N 5.624 120.340 114.554 0.270 0.000 2.863 127 T HA 0.393 4.743 4.350 0.001 0.000 0.285 127 T C 0.499 175.134 174.700 -0.109 0.000 1.009 127 T CA -0.318 61.863 62.100 0.135 0.000 0.989 127 T CB 1.585 70.501 68.868 0.080 0.000 1.004 127 T HN 0.685 nan 8.240 nan 0.000 0.455 128 L N 5.023 125.909 121.223 -0.562 0.000 2.027 128 L HA 0.396 4.737 4.340 0.001 0.000 0.206 128 L C 0.077 176.840 176.870 -0.179 0.000 1.074 128 L CA 1.813 56.182 54.840 -0.784 0.000 0.745 128 L CB -0.263 41.266 42.059 -0.883 0.000 0.898 128 L HN 0.593 nan 8.230 nan 0.000 0.433 129 L N -0.381 120.782 121.223 -0.099 0.000 2.362 129 L HA 0.448 4.788 4.340 0.001 0.000 0.271 129 L C -1.283 175.589 176.870 0.002 0.000 1.002 129 L CA -0.805 54.034 54.840 -0.001 0.000 0.818 129 L CB 1.786 43.836 42.059 -0.014 0.000 1.298 129 L HN -0.076 nan 8.230 nan 0.000 0.420 130 D N 1.408 121.819 120.400 0.019 0.000 2.780 130 D HA 0.334 4.974 4.640 0.001 0.000 0.242 130 D C -1.010 175.293 176.300 0.005 0.000 1.135 130 D CA -0.511 53.498 54.000 0.014 0.000 0.859 130 D CB 1.962 42.773 40.800 0.017 0.000 1.530 130 D HN 0.317 nan 8.370 nan 0.000 0.493 131 K N 4.405 124.806 120.400 0.001 0.000 2.682 131 K HA 0.256 4.576 4.320 0.001 0.000 0.189 131 K C -1.852 174.743 176.600 -0.008 0.000 1.062 131 K CA -1.414 54.864 56.287 -0.014 0.000 0.997 131 K CB 1.811 34.305 32.500 -0.011 0.000 1.405 131 K HN 0.270 nan 8.250 nan 0.000 0.588 132 P HA -0.142 nan 4.420 nan 0.000 0.230 132 P C 0.930 178.229 177.300 -0.002 0.000 1.158 132 P CA 1.089 64.189 63.100 -0.001 0.000 0.769 132 P CB 0.095 31.794 31.700 -0.002 0.000 0.807 133 T N -4.833 109.713 114.554 -0.013 0.000 3.129 133 T HA 0.171 4.521 4.350 0.001 0.000 0.251 133 T C 1.844 176.551 174.700 0.010 0.000 1.117 133 T CA 0.602 62.699 62.100 -0.005 0.000 1.034 133 T CB -0.911 67.946 68.868 -0.018 0.000 0.968 133 T HN 0.053 nan 8.240 nan 0.000 0.526 134 G N 1.303 110.111 108.800 0.012 0.000 2.985 134 G HA2 0.101 4.061 3.960 0.001 0.000 0.209 134 G HA3 0.101 4.061 3.960 0.001 0.000 0.209 134 G C 0.679 175.598 174.900 0.031 0.000 1.165 134 G CA -0.652 44.467 45.100 0.030 0.000 0.776 134 G HN 0.264 nan 8.290 nan 0.000 0.541 135 R N 0.653 121.168 120.500 0.025 0.000 2.585 135 R HA 0.137 4.477 4.340 0.001 0.000 0.275 135 R C 0.553 176.869 176.300 0.028 0.000 1.018 135 R CA 0.311 56.427 56.100 0.027 0.000 1.072 135 R CB 0.615 30.929 30.300 0.023 0.000 0.953 135 R HN 0.230 nan 8.270 nan 0.000 0.419 136 K N 0.537 120.955 120.400 0.030 0.000 2.374 136 K HA 0.174 4.494 4.320 0.001 0.000 0.202 136 K C 0.124 176.741 176.600 0.028 0.000 1.040 136 K CA -0.000 56.304 56.287 0.029 0.000 1.085 136 K CB 0.989 33.507 32.500 0.030 0.000 0.873 136 K HN 0.256 nan 8.250 nan 0.000 0.539 137 V N 0.398 120.330 119.914 0.029 0.000 3.178 137 V HA 0.192 4.312 4.120 0.001 0.000 0.302 137 V C -2.014 174.096 176.094 0.027 0.000 1.262 137 V CA -1.027 61.291 62.300 0.029 0.000 1.030 137 V CB 2.317 34.161 31.823 0.036 0.000 1.074 137 V HN 0.014 nan 8.190 nan 0.000 0.438 138 D N 3.607 124.022 120.400 0.024 0.000 2.348 138 D HA 0.522 5.162 4.640 0.001 0.000 0.253 138 D C -0.914 175.401 176.300 0.024 0.000 1.161 138 D CA 0.381 54.393 54.000 0.021 0.000 0.876 138 D CB 1.198 42.008 40.800 0.017 0.000 1.160 138 D HN 0.570 nan 8.370 nan 0.000 0.459 139 L N 4.083 125.321 121.223 0.024 0.000 2.752 139 L HA 0.267 4.608 4.340 0.001 0.000 0.257 139 L C -1.610 175.274 176.870 0.024 0.000 0.968 139 L CA -0.555 54.302 54.840 0.028 0.000 0.953 139 L CB 1.189 43.271 42.059 0.038 0.000 1.286 139 L HN 0.164 nan 8.230 nan 0.000 0.443 140 K N 3.577 123.987 120.400 0.016 0.000 2.234 140 K HA 0.750 5.071 4.320 0.001 0.000 0.277 140 K C -0.075 176.530 176.600 0.008 0.000 1.038 140 K CA -0.283 56.008 56.287 0.006 0.000 0.888 140 K CB 1.808 34.303 32.500 -0.008 0.000 1.091 140 K HN 0.661 nan 8.250 nan 0.000 0.467 141 A N 2.982 125.812 122.820 0.016 0.000 2.388 141 A HA 0.117 4.437 4.320 0.001 0.000 0.257 141 A C 0.379 177.951 177.584 -0.019 0.000 1.095 141 A CA -0.262 51.796 52.037 0.034 0.000 0.791 141 A CB 0.123 19.161 19.000 0.064 0.000 1.029 141 A HN 0.703 nan 8.150 nan 0.000 0.489 142 D N -0.332 120.040 120.400 -0.047 0.000 2.224 142 D HA 0.055 4.695 4.640 0.001 0.000 0.205 142 D C -0.613 175.386 176.300 -0.501 0.000 0.965 142 D CA 1.841 55.660 54.000 -0.301 0.000 0.852 142 D CB -0.078 40.501 40.800 -0.369 0.000 0.947 142 D HN 0.622 nan 8.370 nan 0.000 0.494 143 Y N -0.943 119.396 120.300 0.066 0.000 2.470 143 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 143 Y C -0.679 175.258 175.900 0.061 0.000 1.021 143 Y CA -1.251 56.887 58.100 0.063 0.000 1.025 143 Y CB 1.953 40.468 38.460 0.092 0.000 1.266 143 Y HN -0.401 nan 8.280 nan 0.000 0.448 144 V N 1.502 121.513 119.914 0.161 0.000 2.760 144 V HA 0.497 4.618 4.120 0.001 0.000 0.309 144 V C 0.489 176.564 176.094 -0.033 0.000 1.077 144 V CA -0.381 61.956 62.300 0.061 0.000 0.910 144 V CB 1.842 33.675 31.823 0.017 0.000 1.008 144 V HN 1.051 nan 8.190 nan 0.000 0.424 145 G N 3.109 111.847 108.800 -0.104 0.000 2.454 145 G HA2 0.086 4.046 3.960 0.001 0.000 0.214 145 G HA3 0.086 4.046 3.960 0.001 0.000 0.214 145 G C -0.032 174.417 174.900 -0.751 0.000 1.217 145 G CA 0.921 45.798 45.100 -0.373 0.000 0.799 145 G HN 0.440 nan 8.290 nan 0.000 0.538 146 F N -0.374 119.550 119.950 -0.043 0.000 2.578 146 F HA 0.445 4.972 4.527 0.001 0.000 0.311 146 F C -0.336 175.442 175.800 -0.037 0.000 1.094 146 F CA -0.851 57.128 58.000 -0.035 0.000 0.923 146 F CB 2.151 41.123 39.000 -0.047 0.000 1.230 146 F HN -0.249 nan 8.300 nan 0.000 0.450 147 T N 3.066 117.698 114.554 0.130 0.000 2.749 147 T HA 0.466 4.816 4.350 0.001 0.000 0.295 147 T C -0.209 174.528 174.700 0.061 0.000 0.936 147 T CA -0.413 61.726 62.100 0.064 0.000 1.060 147 T CB 0.743 69.628 68.868 0.029 0.000 0.904 147 T HN 0.264 nan 8.240 nan 0.000 0.500 148 V N 7.691 127.621 119.914 0.026 0.000 2.481 148 V HA 0.367 4.488 4.120 0.001 0.000 0.286 148 V C -1.273 174.798 176.094 -0.039 0.000 1.042 148 V CA -1.477 60.821 62.300 -0.002 0.000 0.928 148 V CB 1.228 33.041 31.823 -0.017 0.000 0.986 148 V HN 0.749 nan 8.190 nan 0.000 0.462 149 P HA 0.211 nan 4.420 nan 0.000 0.345 149 P C -0.334 176.915 177.300 -0.086 0.000 1.344 149 P CA -0.386 62.659 63.100 -0.091 0.000 0.803 149 P CB 0.624 32.306 31.700 -0.030 0.000 1.876 150 H N 0.585 119.670 119.070 0.026 0.000 3.092 150 H HA 0.380 4.936 4.556 0.001 0.000 0.263 150 H C -0.103 175.252 175.328 0.045 0.000 1.611 150 H CA 0.507 56.577 56.048 0.036 0.000 1.457 150 H CB -0.794 28.989 29.762 0.036 0.000 1.731 150 H HN 0.345 nan 8.280 nan 0.000 0.532 151 E N 1.491 121.787 120.200 0.159 0.000 2.354 151 E HA 0.060 4.410 4.350 0.001 0.000 0.283 151 E C -1.222 175.439 176.600 0.101 0.000 0.938 151 E CA -0.784 55.692 56.400 0.126 0.000 0.777 151 E CB 2.219 31.964 29.700 0.074 0.000 1.222 151 E HN 0.172 nan 8.360 nan 0.000 0.423 152 F N 4.230 124.174 119.950 -0.010 0.000 2.444 152 F HA 0.305 4.832 4.527 0.001 0.000 0.360 152 F C -0.272 175.501 175.800 -0.046 0.000 1.106 152 F CA -0.391 57.554 58.000 -0.092 0.000 1.170 152 F CB 0.455 39.254 39.000 -0.335 0.000 1.113 152 F HN 0.190 nan 8.300 nan 0.000 0.521 153 V N 5.607 125.113 119.914 -0.679 0.000 2.881 153 V HA 0.925 5.045 4.120 0.001 0.000 0.316 153 V C -0.634 175.130 176.094 -0.550 0.000 1.070 153 V CA -0.476 61.564 62.300 -0.433 0.000 0.976 153 V CB 1.150 32.830 31.823 -0.238 0.000 1.038 153 V HN 0.838 nan 8.190 nan 0.000 0.446 154 V N -1.534 118.226 119.914 -0.258 0.000 3.182 154 V HA 1.111 5.232 4.120 0.001 0.000 0.308 154 V C 0.139 176.191 176.094 -0.069 0.000 1.240 154 V CA -0.255 61.964 62.300 -0.135 0.000 1.063 154 V CB 0.987 32.775 31.823 -0.060 0.000 1.076 154 V HN 2.783 nan 8.190 nan 0.000 0.446 155 G N -0.419 108.384 108.800 0.004 0.000 2.629 155 G HA2 0.274 4.234 3.960 0.001 0.000 0.686 155 G HA3 0.274 4.234 3.960 0.001 0.000 0.686 155 G C -0.621 174.327 174.900 0.080 0.000 1.232 155 G CA 0.278 45.367 45.100 -0.018 0.000 0.803 155 G HN 2.552 nan 8.290 nan 0.000 0.638 156 Y N -0.152 120.108 120.300 -0.067 0.000 3.168 156 Y HA -0.048 4.503 4.550 0.001 0.000 0.207 156 Y C 2.012 177.925 175.900 0.021 0.000 1.280 156 Y CA 3.318 61.410 58.100 -0.012 0.000 1.235 156 Y CB -1.031 37.426 38.460 -0.005 0.000 1.370 156 Y HN 2.825 nan 8.280 nan 0.000 0.537 157 G N -0.834 107.934 108.800 -0.054 0.000 2.345 157 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 157 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 157 G C 0.172 175.079 174.900 0.011 0.000 1.058 157 G CA -0.168 44.904 45.100 -0.047 0.000 0.632 157 G HN 0.533 nan 8.290 nan 0.000 0.508 158 L N 2.951 124.188 121.223 0.025 0.000 2.410 158 L HA 0.470 4.810 4.340 0.001 0.000 0.273 158 L C 0.407 177.327 176.870 0.083 0.000 1.152 158 L CA -0.189 54.665 54.840 0.023 0.000 0.855 158 L CB 0.671 42.705 42.059 -0.041 0.000 1.129 158 L HN 0.563 nan 8.230 nan 0.000 0.463 159 D N 2.153 122.631 120.400 0.129 0.000 2.414 159 D HA 0.242 4.882 4.640 0.001 0.000 0.241 159 D C -1.327 175.218 176.300 0.408 0.000 1.008 159 D CA -0.479 53.669 54.000 0.247 0.000 1.001 159 D CB 2.157 43.057 40.800 0.167 0.000 1.277 159 D HN 0.343 nan 8.370 nan 0.000 0.538 160 Y N 0.465 121.011 120.300 0.410 0.000 2.322 160 Y HA 0.222 4.773 4.550 0.001 0.000 0.324 160 Y C -0.436 175.660 175.900 0.328 0.000 1.027 160 Y CA -0.862 57.499 58.100 0.435 0.000 1.179 160 Y CB 0.871 39.664 38.460 0.555 0.000 1.136 160 Y HN 0.364 nan 8.280 nan 0.000 0.449 161 K N 5.509 125.701 120.400 -0.347 0.000 3.077 161 K HA -0.256 4.064 4.320 0.001 0.000 0.264 161 K C 0.063 176.717 176.600 0.090 0.000 1.008 161 K CA 1.342 57.515 56.287 -0.191 0.000 0.740 161 K CB -1.209 31.093 32.500 -0.330 0.000 1.273 161 K HN 1.017 nan 8.250 nan 0.000 0.477 162 E N -2.679 117.552 120.200 0.052 0.000 3.916 162 E HA -0.210 4.140 4.350 0.001 0.000 0.331 162 E C 0.181 176.842 176.600 0.101 0.000 0.729 162 E CA 1.503 57.936 56.400 0.056 0.000 1.222 162 E CB -0.697 28.981 29.700 -0.037 0.000 1.633 162 E HN 0.640 nan 8.360 nan 0.000 0.437 163 Q N -0.824 119.042 119.800 0.111 0.000 2.180 163 Q HA 0.448 4.789 4.340 0.001 0.000 0.241 163 Q C 0.709 176.719 176.000 0.018 0.000 0.970 163 Q CA -0.549 55.220 55.803 -0.057 0.000 0.919 163 Q CB 0.330 28.873 28.738 -0.325 0.000 1.222 163 Q HN 0.187 nan 8.270 nan 0.000 0.482 164 Y N -1.837 118.549 120.300 0.143 0.000 4.894 164 Y HA -0.307 4.243 4.550 0.001 0.000 0.270 164 Y C 1.372 177.290 175.900 0.030 0.000 0.930 164 Y CA 1.055 59.207 58.100 0.087 0.000 1.814 164 Y CB -1.489 37.043 38.460 0.120 0.000 1.235 164 Y HN 0.572 nan 8.280 nan 0.000 0.480 165 R N 1.161 121.742 120.500 0.134 0.000 2.159 165 R HA -0.126 4.214 4.340 0.001 0.000 0.237 165 R C 1.617 177.933 176.300 0.026 0.000 1.131 165 R CA 1.490 57.630 56.100 0.066 0.000 0.982 165 R CB -0.375 29.944 30.300 0.030 0.000 0.868 165 R HN 0.694 nan 8.270 nan 0.000 0.453 166 N N 1.120 119.834 118.700 0.024 0.000 2.461 166 N HA -0.053 4.687 4.740 0.001 0.000 0.188 166 N C 0.427 175.940 175.510 0.004 0.000 1.134 166 N CA 0.231 53.284 53.050 0.006 0.000 0.878 166 N CB -0.062 38.422 38.487 -0.004 0.000 0.972 166 N HN 0.148 nan 8.380 nan 0.000 0.456 167 L N 1.918 123.124 121.223 -0.029 0.000 2.490 167 L HA 0.089 4.429 4.340 0.001 0.000 0.274 167 L C -1.084 175.723 176.870 -0.105 0.000 1.201 167 L CA -0.972 53.756 54.840 -0.187 0.000 0.869 167 L CB 0.519 42.283 42.059 -0.491 0.000 1.123 167 L HN -0.013 nan 8.230 nan 0.000 0.484 168 P HA 0.014 nan 4.420 nan 0.000 0.255 168 P C -1.045 176.315 177.300 0.100 0.000 1.301 168 P CA 0.526 63.701 63.100 0.125 0.000 0.817 168 P CB -0.029 31.764 31.700 0.155 0.000 1.259 169 Y N -3.781 116.548 120.300 0.048 0.000 2.677 169 Y HA 0.641 5.191 4.550 0.001 0.000 0.334 169 Y C -0.955 174.928 175.900 -0.029 0.000 1.154 169 Y CA -1.911 56.151 58.100 -0.063 0.000 1.070 169 Y CB 0.476 38.897 38.460 -0.065 0.000 1.294 169 Y HN -0.429 nan 8.280 nan 0.000 0.475 170 V N 1.772 121.760 119.914 0.123 0.000 2.370 170 V HA 0.781 4.902 4.120 0.001 0.000 0.279 170 V C 0.269 176.456 176.094 0.155 0.000 1.029 170 V CA 0.051 62.375 62.300 0.041 0.000 0.870 170 V CB 0.747 32.527 31.823 -0.072 0.000 0.984 170 V HN 1.073 nan 8.190 nan 0.000 0.451 171 G N 3.161 112.033 108.800 0.119 0.000 2.498 171 G HA2 0.623 4.583 3.960 0.001 0.000 0.312 171 G HA3 0.623 4.583 3.960 0.001 0.000 0.312 171 G C -1.187 173.723 174.900 0.017 0.000 1.230 171 G CA -0.635 44.551 45.100 0.144 0.000 0.968 171 G HN 0.488 nan 8.290 nan 0.000 0.481 172 V N 1.455 121.385 119.914 0.027 0.000 2.406 172 V HA 0.258 4.379 4.120 0.001 0.000 0.272 172 V C 0.080 176.202 176.094 0.047 0.000 1.043 172 V CA -0.597 61.723 62.300 0.033 0.000 0.915 172 V CB 1.046 32.894 31.823 0.042 0.000 0.988 172 V HN 0.596 nan 8.190 nan 0.000 0.466 173 L N 6.346 127.625 121.223 0.094 0.000 2.349 173 L HA 0.334 4.674 4.340 0.001 0.000 0.275 173 L C 0.585 177.512 176.870 0.096 0.000 1.115 173 L CA 0.185 55.069 54.840 0.072 0.000 0.820 173 L CB 0.570 42.725 42.059 0.159 0.000 1.135 173 L HN 0.539 nan 8.230 nan 0.000 0.445 174 K N 6.534 126.914 120.400 -0.033 0.000 2.484 174 K HA 0.027 4.348 4.320 0.001 0.000 0.280 174 K C -1.630 174.768 176.600 -0.337 0.000 1.013 174 K CA -0.948 55.273 56.287 -0.110 0.000 1.029 174 K CB 0.236 32.679 32.500 -0.095 0.000 0.902 174 K HN 0.463 nan 8.250 nan 0.000 0.481 175 P HA -0.247 nan 4.420 nan 0.000 0.217 175 P C 1.077 177.936 177.300 -0.735 0.000 1.148 175 P CA 1.391 63.986 63.100 -0.843 0.000 0.828 175 P CB 0.140 31.614 31.700 -0.377 0.000 0.783 176 S N -1.654 113.813 115.700 -0.389 0.000 2.419 176 S HA -0.104 4.367 4.470 0.001 0.000 0.233 176 S C 1.949 176.403 174.600 -0.243 0.000 1.016 176 S CA 1.130 59.177 58.200 -0.256 0.000 0.974 176 S CB -1.638 61.474 63.200 -0.147 0.000 0.786 176 S HN -0.025 nan 8.310 nan 0.000 0.492 177 V N 1.630 121.370 119.914 -0.290 0.000 2.307 177 V HA -0.116 4.004 4.120 0.001 0.000 0.245 177 V C 2.289 178.255 176.094 -0.213 0.000 1.045 177 V CA 1.801 63.994 62.300 -0.179 0.000 1.024 177 V CB -0.984 30.764 31.823 -0.125 0.000 0.651 177 V HN 0.851 nan 8.190 nan 0.000 0.449 178 Y N -0.466 119.629 120.300 -0.343 0.000 2.466 178 Y HA 0.588 5.139 4.550 0.001 0.000 0.272 178 Y C 0.669 176.500 175.900 -0.115 0.000 1.169 178 Y CA -0.003 57.884 58.100 -0.355 0.000 1.285 178 Y CB -0.299 37.735 38.460 -0.710 0.000 1.078 178 Y HN 0.220 nan 8.280 nan 0.000 0.523 179 S N 0.000 115.613 115.700 -0.145 0.000 2.498 179 S HA 0.000 4.470 4.470 0.001 0.000 0.327 179 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 179 S CB 0.000 63.223 63.200 0.039 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517