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 1qk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKPIEDYG KGKGRIEPMY IPDNTFYNAD DFLVPPHCKP YIDKILLPGG DATA SEQUENCE LVKDRVEKLA YDIHRTYFGE ELHIICILKG SRGFFNLLID YLATIQKYSG DATA SEQUENCE RESSVPPFFE HYVRLKXXXX XXXXXXXTVL SDDLSIFRDK HVLIVEDIVA DATA SEQUENCE TGFTLTEFGE RLKAVGPKSM RIATLVEKRT XXXXSLKGDF VGFSIEDVWI DATA SEQUENCE VGCCYDFNEM FRDFDHVAVL SDAARKKFEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 A N 2.093 124.752 122.820 -0.268 0.000 1.930 2 A HA 0.129 4.449 4.320 -0.001 0.000 0.217 2 A C 0.758 178.251 177.584 -0.152 0.000 1.175 2 A CA 1.410 53.195 52.037 -0.421 0.000 0.627 2 A CB -0.510 18.082 19.000 -0.681 0.000 0.815 2 A HN 0.796 nan 8.150 nan 0.000 0.443 3 S N 0.045 115.755 115.700 0.016 0.000 2.558 3 S HA 0.319 4.788 4.470 -0.001 0.000 0.291 3 S C -0.010 174.640 174.600 0.083 0.000 1.306 3 S CA 0.337 58.626 58.200 0.148 0.000 1.056 3 S CB 0.367 63.622 63.200 0.092 0.000 0.836 3 S HN 0.535 nan 8.310 nan 0.000 0.504 4 K N 2.415 122.881 120.400 0.109 0.000 2.580 4 K HA 0.278 4.597 4.320 -0.001 0.000 0.258 4 K C -3.193 173.454 176.600 0.078 0.000 0.936 4 K CA -1.641 54.690 56.287 0.073 0.000 0.852 4 K CB 1.293 33.841 32.500 0.080 0.000 1.329 4 K HN 0.239 nan 8.250 nan 0.000 0.430 5 P HA 0.022 nan 4.420 nan 0.000 0.265 5 P C 0.958 178.295 177.300 0.061 0.000 1.193 5 P CA -0.433 62.696 63.100 0.049 0.000 0.765 5 P CB 0.388 32.108 31.700 0.033 0.000 0.823 6 I N 1.992 122.593 120.570 0.051 0.000 2.335 6 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 6 I C 2.005 178.163 176.117 0.068 0.000 1.129 6 I CA 1.554 62.884 61.300 0.049 0.000 1.402 6 I CB -1.152 36.850 38.000 0.004 0.000 1.069 6 I HN 0.568 nan 8.210 nan 0.000 0.424 7 E N 0.597 120.827 120.200 0.051 0.000 2.338 7 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 7 E C 0.881 177.523 176.600 0.070 0.000 1.007 7 E CA 0.718 57.150 56.400 0.054 0.000 0.849 7 E CB 0.148 29.867 29.700 0.032 0.000 0.774 7 E HN 0.422 nan 8.360 nan 0.000 0.506 8 D N -0.343 120.100 120.400 0.071 0.000 2.349 8 D HA -0.082 4.558 4.640 -0.001 0.000 0.224 8 D C 0.036 176.376 176.300 0.067 0.000 1.029 8 D CA 0.098 54.127 54.000 0.050 0.000 0.879 8 D CB -0.287 40.529 40.800 0.027 0.000 0.906 8 D HN 0.222 nan 8.370 nan 0.000 0.528 9 Y N 1.334 121.633 120.300 -0.002 0.000 2.810 9 Y HA 0.166 4.715 4.550 -0.001 0.000 0.332 9 Y C 1.607 177.507 175.900 0.000 0.000 1.243 9 Y CA 1.190 59.289 58.100 -0.001 0.000 1.537 9 Y CB 0.327 38.781 38.460 -0.009 0.000 1.265 9 Y HN 0.215 nan 8.280 nan 0.000 0.572 10 G N 4.520 112.868 108.800 -0.754 0.000 2.184 10 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.264 10 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.264 10 G C 0.992 175.758 174.900 -0.222 0.000 0.975 10 G CA 0.595 45.370 45.100 -0.543 0.000 0.642 10 G HN 0.674 nan 8.290 nan 0.000 0.536 11 K N -0.045 120.264 120.400 -0.151 0.000 2.352 11 K HA 0.378 4.697 4.320 -0.001 0.000 0.194 11 K C 1.836 178.385 176.600 -0.086 0.000 1.038 11 K CA 0.415 56.651 56.287 -0.084 0.000 1.023 11 K CB 0.250 32.722 32.500 -0.047 0.000 0.840 11 K HN 1.217 nan 8.250 nan 0.000 0.519 12 G N 3.355 112.084 108.800 -0.117 0.000 2.283 12 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.280 12 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.280 12 G C -0.131 174.709 174.900 -0.100 0.000 1.029 12 G CA 0.531 45.560 45.100 -0.118 0.000 0.840 12 G HN 0.335 nan 8.290 nan 0.000 0.505 13 K N 0.078 120.425 120.400 -0.088 0.000 2.402 13 K HA 0.427 4.746 4.320 -0.001 0.000 0.285 13 K C 1.549 178.100 176.600 -0.082 0.000 1.054 13 K CA 0.734 56.980 56.287 -0.067 0.000 1.001 13 K CB -0.348 32.123 32.500 -0.048 0.000 0.946 13 K HN 1.463 nan 8.250 nan 0.000 0.473 14 G N 3.624 112.382 108.800 -0.071 0.000 2.143 14 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.248 14 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.248 14 G C 0.006 174.850 174.900 -0.094 0.000 0.991 14 G CA 0.613 45.670 45.100 -0.071 0.000 0.689 14 G HN 0.811 nan 8.290 nan 0.000 0.522 15 R N -0.387 120.047 120.500 -0.110 0.000 2.649 15 R HA 0.676 5.016 4.340 -0.001 0.000 0.270 15 R C 0.282 176.538 176.300 -0.074 0.000 1.105 15 R CA -0.733 55.285 56.100 -0.137 0.000 1.193 15 R CB 0.792 30.998 30.300 -0.157 0.000 1.120 15 R HN 0.211 nan 8.270 nan 0.000 0.561 16 I N 2.026 122.564 120.570 -0.053 0.000 2.342 16 I HA 0.112 4.281 4.170 -0.001 0.000 0.291 16 I C 0.449 176.560 176.117 -0.010 0.000 1.010 16 I CA -0.595 60.699 61.300 -0.011 0.000 1.308 16 I CB 1.312 39.329 38.000 0.028 0.000 1.400 16 I HN 0.568 nan 8.210 nan 0.000 0.488 17 E N 7.846 128.042 120.200 -0.006 0.000 2.398 17 E HA 0.178 4.528 4.350 -0.001 0.000 0.263 17 E C -2.010 174.595 176.600 0.008 0.000 1.046 17 E CA -1.301 55.101 56.400 0.004 0.000 0.908 17 E CB 0.247 29.953 29.700 0.011 0.000 0.963 17 E HN 0.370 nan 8.360 nan 0.000 0.431 18 P HA 0.071 nan 4.420 nan 0.000 0.275 18 P C -0.023 177.286 177.300 0.014 0.000 1.266 18 P CA -0.437 62.652 63.100 -0.018 0.000 0.793 18 P CB 0.536 32.230 31.700 -0.008 0.000 1.074 19 M N 1.425 121.000 119.600 -0.043 0.000 2.268 19 M HA 0.055 4.535 4.480 -0.001 0.000 0.349 19 M C -0.973 175.426 176.300 0.166 0.000 1.485 19 M CA -0.182 55.147 55.300 0.048 0.000 1.094 19 M CB -0.432 32.169 32.600 0.001 0.000 1.843 19 M HN 0.275 nan 8.290 nan 0.000 0.460 20 Y N 6.619 126.947 120.300 0.046 0.000 2.383 20 Y HA 0.344 4.894 4.550 -0.001 0.000 0.344 20 Y C -0.597 175.325 175.900 0.037 0.000 0.986 20 Y CA -0.661 57.462 58.100 0.039 0.000 1.175 20 Y CB 0.524 38.990 38.460 0.010 0.000 1.152 20 Y HN 0.495 nan 8.280 nan 0.000 0.511 21 I N 9.534 129.996 120.570 -0.179 0.000 2.297 21 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 21 I C -2.232 173.683 176.117 -0.336 0.000 1.033 21 I CA -2.625 58.569 61.300 -0.178 0.000 1.253 21 I CB 0.663 38.550 38.000 -0.189 0.000 1.396 21 I HN 0.497 nan 8.210 nan 0.000 0.476 22 P HA 0.093 nan 4.420 nan 0.000 0.270 22 P C -0.499 176.688 177.300 -0.190 0.000 1.223 22 P CA -0.293 62.756 63.100 -0.085 0.000 0.785 22 P CB 0.555 32.279 31.700 0.040 0.000 0.923 23 D N 1.424 121.749 120.400 -0.125 0.000 2.449 23 D HA -0.036 4.603 4.640 -0.001 0.000 0.236 23 D C 0.642 176.852 176.300 -0.151 0.000 1.149 23 D CA 0.717 54.640 54.000 -0.129 0.000 0.878 23 D CB -0.386 40.389 40.800 -0.041 0.000 1.198 23 D HN 0.354 nan 8.370 nan 0.000 0.446 24 N N 0.090 118.695 118.700 -0.158 0.000 2.727 24 N HA -0.177 4.563 4.740 -0.001 0.000 0.249 24 N C -0.842 174.529 175.510 -0.231 0.000 1.048 24 N CA 0.784 53.806 53.050 -0.047 0.000 0.714 24 N CB -1.537 36.987 38.487 0.062 0.000 0.959 24 N HN 0.281 nan 8.380 nan 0.000 0.544 25 T N 1.007 115.160 114.554 -0.669 0.000 2.842 25 T HA 0.667 5.016 4.350 -0.001 0.000 0.308 25 T C -0.275 173.888 174.700 -0.896 0.000 1.041 25 T CA -0.205 61.558 62.100 -0.562 0.000 0.964 25 T CB 0.470 69.101 68.868 -0.395 0.000 0.972 25 T HN 0.127 nan 8.240 nan 0.000 0.460 26 F N 1.197 121.045 119.950 -0.170 0.000 2.645 26 F HA 0.559 5.086 4.527 -0.001 0.000 0.310 26 F C -0.790 174.881 175.800 -0.215 0.000 1.102 26 F CA -1.331 56.591 58.000 -0.130 0.000 0.952 26 F CB 1.674 40.638 39.000 -0.060 0.000 1.326 26 F HN 0.376 nan 8.300 nan 0.000 0.456 27 Y N 0.512 120.948 120.300 0.228 0.000 2.419 27 Y HA 0.328 4.877 4.550 -0.002 0.000 0.328 27 Y C 0.181 176.202 175.900 0.202 0.000 1.162 27 Y CA -0.815 57.411 58.100 0.209 0.000 1.174 27 Y CB 1.030 39.664 38.460 0.291 0.000 1.228 27 Y HN 0.432 nan 8.280 nan 0.000 0.473 28 N N 0.988 119.901 118.700 0.355 0.000 2.488 28 N HA 0.153 4.892 4.740 -0.001 0.000 0.274 28 N C 0.578 176.279 175.510 0.319 0.000 1.111 28 N CA 0.369 53.561 53.050 0.237 0.000 0.974 28 N CB 1.574 40.154 38.487 0.156 0.000 1.089 28 N HN 0.854 nan 8.380 nan 0.000 0.465 29 A N 3.497 126.436 122.820 0.199 0.000 1.978 29 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 29 A C 1.367 179.106 177.584 0.259 0.000 1.170 29 A CA 1.471 53.637 52.037 0.214 0.000 0.636 29 A CB -0.295 18.749 19.000 0.074 0.000 0.810 29 A HN 0.784 nan 8.150 nan 0.000 0.448 30 D N 0.253 120.748 120.400 0.159 0.000 2.351 30 D HA -0.096 4.543 4.640 -0.001 0.000 0.216 30 D C 0.532 176.884 176.300 0.087 0.000 0.968 30 D CA 0.977 55.040 54.000 0.104 0.000 0.899 30 D CB -0.219 40.615 40.800 0.057 0.000 0.907 30 D HN 0.425 nan 8.370 nan 0.000 0.514 31 D N -0.875 119.585 120.400 0.100 0.000 2.350 31 D HA 0.047 4.686 4.640 -0.001 0.000 0.213 31 D C 0.281 176.365 176.300 -0.360 0.000 1.031 31 D CA 0.136 54.059 54.000 -0.129 0.000 0.861 31 D CB 0.288 40.959 40.800 -0.213 0.000 0.926 31 D HN 0.173 nan 8.370 nan 0.000 0.520 32 F N 0.095 120.027 119.950 -0.030 0.000 2.541 32 F HA 0.351 4.877 4.527 -0.001 0.000 0.331 32 F C 0.422 176.248 175.800 0.043 0.000 1.057 32 F CA -1.119 56.854 58.000 -0.045 0.000 0.975 32 F CB 1.677 40.568 39.000 -0.181 0.000 1.246 32 F HN -0.335 nan 8.300 nan 0.000 0.484 33 L N 3.224 124.613 121.223 0.275 0.000 2.342 33 L HA 0.396 4.735 4.340 -0.001 0.000 0.285 33 L C -1.155 175.904 176.870 0.314 0.000 1.095 33 L CA -0.317 54.659 54.840 0.227 0.000 0.843 33 L CB 0.231 42.395 42.059 0.175 0.000 1.201 33 L HN 0.315 nan 8.230 nan 0.000 0.445 34 V N 7.066 127.141 119.914 0.268 0.000 2.417 34 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 34 V C -1.892 174.296 176.094 0.157 0.000 1.024 34 V CA -1.428 61.048 62.300 0.293 0.000 0.861 34 V CB 1.654 33.585 31.823 0.179 0.000 0.985 34 V HN 0.682 nan 8.190 nan 0.000 0.436 35 P HA 0.300 nan 4.420 nan 0.000 0.276 35 P C -2.401 174.910 177.300 0.019 0.000 1.244 35 P CA -1.818 61.346 63.100 0.106 0.000 0.801 35 P CB 0.752 32.563 31.700 0.185 0.000 1.006 36 P HA -0.214 nan 4.420 nan 0.000 0.217 36 P C 1.472 178.852 177.300 0.133 0.000 1.151 36 P CA 1.687 64.850 63.100 0.106 0.000 0.849 36 P CB -0.501 31.285 31.700 0.143 0.000 0.787 37 H N -2.705 116.444 119.070 0.132 0.000 2.524 37 H HA 0.101 4.656 4.556 -0.001 0.000 0.282 37 H C 1.136 176.644 175.328 0.300 0.000 1.016 37 H CA 0.905 57.069 56.048 0.195 0.000 1.270 37 H CB -1.073 28.777 29.762 0.147 0.000 1.394 37 H HN 0.162 nan 8.280 nan 0.000 0.568 38 C N 0.340 119.536 119.300 -0.174 0.000 3.019 38 C HA 0.169 4.629 4.460 -0.001 0.000 0.295 38 C C 2.698 177.648 174.990 -0.067 0.000 1.256 38 C CA -0.165 58.831 59.018 -0.036 0.000 1.706 38 C CB -0.063 27.387 27.740 -0.484 0.000 2.153 38 C HN 0.490 nan 8.230 nan 0.000 0.618 39 K N 1.907 122.240 120.400 -0.111 0.000 2.074 39 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 39 K C -0.945 175.534 176.600 -0.202 0.000 1.048 39 K CA 1.935 58.145 56.287 -0.127 0.000 0.926 39 K CB -0.658 31.803 32.500 -0.065 0.000 0.713 39 K HN 0.364 nan 8.250 nan 0.000 0.444 40 P HA -0.093 nan 4.420 nan 0.000 0.223 40 P C 0.132 177.103 177.300 -0.549 0.000 1.151 40 P CA 1.127 63.892 63.100 -0.559 0.000 0.787 40 P CB 0.112 31.283 31.700 -0.881 0.000 0.788 41 Y N -1.827 118.482 120.300 0.015 0.000 2.442 41 Y HA 0.218 4.768 4.550 -0.001 0.000 0.250 41 Y C 0.939 176.723 175.900 -0.194 0.000 1.113 41 Y CA -0.566 57.527 58.100 -0.011 0.000 1.273 41 Y CB 0.439 39.032 38.460 0.221 0.000 1.138 41 Y HN -0.202 nan 8.280 nan 0.000 0.522 42 I N 1.231 121.714 120.570 -0.145 0.000 2.330 42 I HA 0.125 4.294 4.170 -0.001 0.000 0.289 42 I C 0.115 176.143 176.117 -0.149 0.000 1.001 42 I CA -0.053 61.101 61.300 -0.244 0.000 1.193 42 I CB 1.465 39.206 38.000 -0.432 0.000 1.345 42 I HN 0.184 nan 8.210 nan 0.000 0.461 43 D N 4.918 125.235 120.400 -0.139 0.000 2.626 43 D HA 0.117 4.756 4.640 -0.001 0.000 0.274 43 D C 0.233 176.477 176.300 -0.094 0.000 1.045 43 D CA 0.913 54.851 54.000 -0.103 0.000 0.925 43 D CB 0.951 41.680 40.800 -0.118 0.000 1.260 43 D HN 0.382 nan 8.370 nan 0.000 0.490 44 K N 0.600 120.904 120.400 -0.161 0.000 2.292 44 K HA 0.520 4.839 4.320 -0.001 0.000 0.257 44 K C -0.625 175.951 176.600 -0.040 0.000 0.940 44 K CA -0.585 55.600 56.287 -0.169 0.000 0.811 44 K CB 2.916 35.055 32.500 -0.603 0.000 1.120 44 K HN -0.013 nan 8.250 nan 0.000 0.428 45 I N 4.212 124.841 120.570 0.100 0.000 2.339 45 I HA 0.060 4.229 4.170 -0.001 0.000 0.290 45 I C 0.698 176.970 176.117 0.260 0.000 0.994 45 I CA -0.404 60.942 61.300 0.076 0.000 1.191 45 I CB 1.457 39.319 38.000 -0.229 0.000 1.343 45 I HN 0.559 nan 8.210 nan 0.000 0.458 46 L N 8.374 129.717 121.223 0.200 0.000 2.102 46 L HA 0.230 4.569 4.340 -0.001 0.000 0.202 46 L C 0.139 176.994 176.870 -0.025 0.000 1.076 46 L CA 1.757 56.665 54.840 0.114 0.000 0.761 46 L CB 0.188 42.264 42.059 0.030 0.000 0.921 46 L HN 0.403 nan 8.230 nan 0.000 0.444 47 L N 0.575 121.732 121.223 -0.111 0.000 2.406 47 L HA 0.437 4.777 4.340 -0.001 0.000 0.270 47 L C -2.387 174.399 176.870 -0.140 0.000 0.982 47 L CA -1.923 52.793 54.840 -0.208 0.000 0.843 47 L CB 1.377 43.140 42.059 -0.493 0.000 1.225 47 L HN -0.131 nan 8.230 nan 0.000 0.412 48 P HA 0.015 nan 4.420 nan 0.000 0.266 48 P C 0.944 178.290 177.300 0.076 0.000 1.195 48 P CA 0.145 63.204 63.100 -0.067 0.000 0.768 48 P CB 1.064 32.725 31.700 -0.064 0.000 0.838 49 G N 2.887 111.805 108.800 0.197 0.000 2.469 49 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 49 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 49 G C 1.710 176.637 174.900 0.044 0.000 1.150 49 G CA 0.995 46.071 45.100 -0.041 0.000 0.763 49 G HN 0.629 nan 8.290 nan 0.000 0.561 50 G N 0.572 109.428 108.800 0.094 0.000 2.408 50 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.217 50 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.217 50 G C 1.723 176.689 174.900 0.110 0.000 1.150 50 G CA 0.981 46.138 45.100 0.095 0.000 0.776 50 G HN 0.434 nan 8.290 nan 0.000 0.542 51 L N 0.861 122.148 121.223 0.107 0.000 2.056 51 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 51 L C 2.850 179.882 176.870 0.270 0.000 1.078 51 L CA 1.315 56.250 54.840 0.159 0.000 0.749 51 L CB -0.497 41.636 42.059 0.123 0.000 0.901 51 L HN 0.062 nan 8.230 nan 0.000 0.433 52 V N 0.092 120.143 119.914 0.228 0.000 2.255 52 V HA -0.350 3.769 4.120 -0.001 0.000 0.247 52 V C 2.639 178.885 176.094 0.254 0.000 1.051 52 V CA 2.269 64.756 62.300 0.310 0.000 1.018 52 V CB -0.735 31.192 31.823 0.172 0.000 0.641 52 V HN 0.477 nan 8.190 nan 0.000 0.445 53 K N -0.311 120.207 120.400 0.196 0.000 2.103 53 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 53 K C 1.887 178.596 176.600 0.183 0.000 1.048 53 K CA 1.720 58.147 56.287 0.233 0.000 0.930 53 K CB -0.359 32.261 32.500 0.201 0.000 0.716 53 K HN 0.508 nan 8.250 nan 0.000 0.444 54 D N 0.303 120.780 120.400 0.129 0.000 2.144 54 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 54 D C 1.978 178.268 176.300 -0.016 0.000 0.978 54 D CA 1.004 55.032 54.000 0.046 0.000 0.833 54 D CB -0.049 40.788 40.800 0.062 0.000 0.961 54 D HN 0.013 nan 8.370 nan 0.000 0.470 55 R N 0.712 121.231 120.500 0.030 0.000 2.090 55 R HA -0.026 4.313 4.340 -0.001 0.000 0.228 55 R C 2.068 178.321 176.300 -0.078 0.000 1.110 55 R CA 0.570 56.612 56.100 -0.096 0.000 0.973 55 R CB -0.564 29.561 30.300 -0.292 0.000 0.869 55 R HN -0.008 nan 8.270 nan 0.000 0.440 56 V N 0.866 120.799 119.914 0.031 0.000 2.515 56 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 56 V C 2.239 178.235 176.094 -0.165 0.000 1.058 56 V CA 2.067 64.435 62.300 0.114 0.000 1.064 56 V CB -0.504 31.522 31.823 0.339 0.000 0.675 56 V HN 0.487 nan 8.190 nan 0.000 0.461 57 E N 0.532 120.421 120.200 -0.518 0.000 2.077 57 E HA -0.315 4.034 4.350 -0.001 0.000 0.193 57 E C 2.209 178.591 176.600 -0.363 0.000 0.989 57 E CA 1.576 57.404 56.400 -0.954 0.000 0.800 57 E CB -0.020 29.146 29.700 -0.890 0.000 0.746 57 E HN 0.435 nan 8.360 nan 0.000 0.452 58 K N 0.838 121.117 120.400 -0.202 0.000 2.057 58 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 58 K C 2.083 178.695 176.600 0.019 0.000 1.050 58 K CA 1.192 57.440 56.287 -0.065 0.000 0.935 58 K CB -0.413 32.050 32.500 -0.063 0.000 0.715 58 K HN 0.204 nan 8.250 nan 0.000 0.439 59 L N -0.050 121.174 121.223 0.002 0.000 2.046 59 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 59 L C 2.455 179.308 176.870 -0.029 0.000 1.077 59 L CA 1.274 56.145 54.840 0.052 0.000 0.747 59 L CB -0.716 41.422 42.059 0.131 0.000 0.896 59 L HN 0.249 nan 8.230 nan 0.000 0.432 60 A N -0.688 122.105 122.820 -0.045 0.000 1.933 60 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 60 A C 2.190 179.781 177.584 0.013 0.000 1.175 60 A CA 1.522 53.527 52.037 -0.054 0.000 0.628 60 A CB -0.833 18.156 19.000 -0.019 0.000 0.814 60 A HN 0.453 nan 8.150 nan 0.000 0.444 61 Y N 1.237 121.492 120.300 -0.076 0.000 2.200 61 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 61 Y C 1.877 177.810 175.900 0.055 0.000 1.137 61 Y CA 1.892 59.990 58.100 -0.003 0.000 1.163 61 Y CB -0.143 38.293 38.460 -0.039 0.000 0.988 61 Y HN 0.370 nan 8.280 nan 0.000 0.518 62 D N 0.268 120.722 120.400 0.089 0.000 2.123 62 D HA -0.223 4.416 4.640 -0.001 0.000 0.196 62 D C 2.285 178.547 176.300 -0.062 0.000 0.992 62 D CA 1.989 56.032 54.000 0.072 0.000 0.833 62 D CB -0.437 40.505 40.800 0.238 0.000 0.954 62 D HN 0.447 nan 8.370 nan 0.000 0.455 63 I N 0.237 120.635 120.570 -0.286 0.000 2.315 63 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 63 I C 2.395 178.501 176.117 -0.019 0.000 1.117 63 I CA 0.925 62.005 61.300 -0.365 0.000 1.404 63 I CB -0.255 37.459 38.000 -0.478 0.000 1.071 63 I HN 0.053 nan 8.210 nan 0.000 0.419 64 H N 1.583 120.581 119.070 -0.120 0.000 2.319 64 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 64 H C 2.362 177.631 175.328 -0.098 0.000 1.092 64 H CA 1.807 57.813 56.048 -0.070 0.000 1.302 64 H CB 0.009 29.676 29.762 -0.158 0.000 1.373 64 H HN 0.096 nan 8.280 nan 0.000 0.497 65 R N -0.695 119.613 120.500 -0.320 0.000 2.096 65 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 65 R C 2.187 178.358 176.300 -0.216 0.000 1.127 65 R CA 1.713 57.608 56.100 -0.343 0.000 0.968 65 R CB -0.244 29.887 30.300 -0.281 0.000 0.861 65 R HN 0.411 nan 8.270 nan 0.000 0.440 66 T N -0.264 114.182 114.554 -0.180 0.000 2.770 66 T HA -0.093 4.257 4.350 -0.001 0.000 0.263 66 T C 1.201 175.654 174.700 -0.412 0.000 1.039 66 T CA 1.240 63.160 62.100 -0.300 0.000 1.142 66 T CB -0.156 68.500 68.868 -0.353 0.000 0.868 66 T HN 0.305 nan 8.240 nan 0.000 0.435 67 Y N -0.342 119.915 120.300 -0.072 0.000 2.458 67 Y HA 0.403 4.952 4.550 -0.001 0.000 0.256 67 Y C 0.553 176.395 175.900 -0.097 0.000 1.159 67 Y CA -1.469 56.575 58.100 -0.094 0.000 1.261 67 Y CB -0.050 38.369 38.460 -0.068 0.000 1.119 67 Y HN 0.117 nan 8.280 nan 0.000 0.524 68 F N 1.482 121.349 119.950 -0.139 0.000 2.623 68 F HA 0.283 4.810 4.527 -0.001 0.000 0.383 68 F C 1.351 177.104 175.800 -0.078 0.000 1.077 68 F CA 1.273 59.170 58.000 -0.171 0.000 1.268 68 F CB 0.462 39.209 39.000 -0.422 0.000 1.053 68 F HN 0.322 nan 8.300 nan 0.000 0.571 69 G N 3.140 111.319 108.800 -1.035 0.000 2.179 69 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.260 69 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.260 69 G C -0.139 174.603 174.900 -0.264 0.000 0.977 69 G CA 0.217 44.891 45.100 -0.710 0.000 0.641 69 G HN 0.641 nan 8.290 nan 0.000 0.533 70 E N 0.167 120.281 120.200 -0.143 0.000 2.277 70 E HA 0.430 4.779 4.350 -0.001 0.000 0.266 70 E C -0.186 176.464 176.600 0.083 0.000 0.901 70 E CA -0.869 55.542 56.400 0.019 0.000 0.782 70 E CB 1.483 31.212 29.700 0.047 0.000 1.228 70 E HN 0.424 nan 8.360 nan 0.000 0.424 71 E N 1.576 121.890 120.200 0.191 0.000 2.366 71 E HA 0.150 4.499 4.350 -0.001 0.000 0.266 71 E C -0.981 175.772 176.600 0.255 0.000 1.015 71 E CA -0.243 56.300 56.400 0.238 0.000 0.906 71 E CB 0.414 30.301 29.700 0.311 0.000 0.979 71 E HN 0.114 nan 8.360 nan 0.000 0.443 72 L N 6.179 127.459 121.223 0.095 0.000 2.376 72 L HA 0.297 4.637 4.340 -0.001 0.000 0.275 72 L C -1.552 175.291 176.870 -0.045 0.000 0.987 72 L CA -0.538 54.290 54.840 -0.020 0.000 0.828 72 L CB 1.572 43.489 42.059 -0.236 0.000 1.249 72 L HN 0.571 nan 8.230 nan 0.000 0.409 73 H N 6.690 125.900 119.070 0.232 0.000 2.556 73 H HA 0.467 5.022 4.556 -0.001 0.000 0.310 73 H C -0.707 174.761 175.328 0.235 0.000 1.057 73 H CA -0.287 55.992 56.048 0.385 0.000 1.264 73 H CB 1.528 31.546 29.762 0.428 0.000 1.404 73 H HN 0.548 nan 8.280 nan 0.000 0.462 74 I N 5.400 126.181 120.570 0.351 0.000 2.354 74 I HA 0.243 4.412 4.170 -0.001 0.000 0.292 74 I C 0.263 176.522 176.117 0.236 0.000 0.989 74 I CA -0.513 60.910 61.300 0.207 0.000 1.188 74 I CB 1.556 39.614 38.000 0.097 0.000 1.342 74 I HN 0.336 nan 8.210 nan 0.000 0.457 75 I N 5.858 126.475 120.570 0.078 0.000 2.312 75 I HA 0.207 4.376 4.170 -0.001 0.000 0.290 75 I C 0.018 176.006 176.117 -0.214 0.000 1.008 75 I CA -0.434 60.835 61.300 -0.052 0.000 1.226 75 I CB 1.556 39.518 38.000 -0.064 0.000 1.371 75 I HN 0.610 nan 8.210 nan 0.000 0.468 76 C N 8.302 127.230 119.300 -0.620 0.000 2.415 76 C HA 0.396 4.855 4.460 -0.001 0.000 0.369 76 C C 0.310 175.110 174.990 -0.317 0.000 1.279 76 C CA -0.606 57.977 59.018 -0.724 0.000 1.886 76 C CB -0.500 26.359 27.740 -1.469 0.000 2.468 76 C HN 0.507 nan 8.230 nan 0.000 0.553 77 I N 8.334 128.794 120.570 -0.184 0.000 2.291 77 I HA 0.267 4.436 4.170 -0.001 0.000 0.292 77 I C 0.448 176.514 176.117 -0.085 0.000 1.064 77 I CA 0.003 61.214 61.300 -0.149 0.000 1.269 77 I CB 0.019 37.950 38.000 -0.116 0.000 1.418 77 I HN 0.606 nan 8.210 nan 0.000 0.485 78 L N 6.503 127.685 121.223 -0.068 0.000 2.421 78 L HA 0.318 4.658 4.340 -0.001 0.000 0.263 78 L C 1.529 178.385 176.870 -0.024 0.000 1.122 78 L CA -0.413 54.407 54.840 -0.033 0.000 0.804 78 L CB 0.914 42.960 42.059 -0.022 0.000 1.150 78 L HN 0.494 nan 8.230 nan 0.000 0.457 79 K N 1.280 121.675 120.400 -0.008 0.000 2.314 79 K HA 0.034 4.353 4.320 -0.001 0.000 0.198 79 K C 1.838 178.433 176.600 -0.008 0.000 1.045 79 K CA 0.725 57.006 56.287 -0.009 0.000 0.988 79 K CB 0.063 32.562 32.500 -0.002 0.000 0.783 79 K HN 0.927 nan 8.250 nan 0.000 0.484 80 G N 1.747 110.546 108.800 -0.001 0.000 2.450 80 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 80 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 80 G C 1.444 176.311 174.900 -0.055 0.000 1.130 80 G CA 1.327 46.409 45.100 -0.029 0.000 0.760 80 G HN 0.401 nan 8.290 nan 0.000 0.557 81 S N -0.074 115.633 115.700 0.011 0.000 2.605 81 S HA 0.191 4.660 4.470 -0.001 0.000 0.217 81 S C 1.956 176.625 174.600 0.115 0.000 0.958 81 S CA 0.215 58.469 58.200 0.091 0.000 0.919 81 S CB 0.130 63.405 63.200 0.126 0.000 0.780 81 S HN 0.315 nan 8.310 nan 0.000 0.507 82 R N 1.699 122.236 120.500 0.060 0.000 2.096 82 R HA -0.112 4.227 4.340 -0.001 0.000 0.240 82 R C 2.096 178.481 176.300 0.142 0.000 1.139 82 R CA 2.157 58.318 56.100 0.102 0.000 0.952 82 R CB -1.450 28.878 30.300 0.046 0.000 0.854 82 R HN 0.547 nan 8.270 nan 0.000 0.436 83 G N 0.022 108.875 108.800 0.088 0.000 2.404 83 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.215 83 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.215 83 G C 1.354 176.356 174.900 0.170 0.000 1.174 83 G CA 0.489 45.640 45.100 0.085 0.000 0.780 83 G HN 0.395 nan 8.290 nan 0.000 0.537 84 F N 1.117 121.081 119.950 0.023 0.000 2.102 84 F HA 0.062 4.589 4.527 -0.001 0.000 0.298 84 F C 2.137 177.982 175.800 0.075 0.000 1.105 84 F CA 0.715 58.748 58.000 0.055 0.000 1.239 84 F CB -0.787 38.250 39.000 0.062 0.000 0.991 84 F HN 0.145 nan 8.300 nan 0.000 0.474 85 F N 1.676 121.524 119.950 -0.171 0.000 2.095 85 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 85 F C 2.197 177.853 175.800 -0.240 0.000 1.104 85 F CA 2.187 59.996 58.000 -0.318 0.000 1.232 85 F CB -0.755 38.136 39.000 -0.181 0.000 0.987 85 F HN -0.036 nan 8.300 nan 0.000 0.475 86 N N 0.671 119.361 118.700 -0.018 0.000 2.188 86 N HA -0.140 4.600 4.740 -0.001 0.000 0.184 86 N C 2.043 177.429 175.510 -0.207 0.000 1.018 86 N CA 1.487 54.465 53.050 -0.120 0.000 0.858 86 N CB -0.562 37.938 38.487 0.021 0.000 0.989 86 N HN 0.367 nan 8.380 nan 0.000 0.426 87 L N -0.002 121.151 121.223 -0.117 0.000 2.056 87 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 87 L C 2.202 178.995 176.870 -0.128 0.000 1.078 87 L CA 0.572 55.351 54.840 -0.101 0.000 0.749 87 L CB -0.390 41.727 42.059 0.097 0.000 0.901 87 L HN 0.117 nan 8.230 nan 0.000 0.433 88 L N 0.729 121.824 121.223 -0.213 0.000 2.046 88 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 88 L C 2.378 179.009 176.870 -0.398 0.000 1.077 88 L CA 1.783 56.457 54.840 -0.277 0.000 0.747 88 L CB -0.402 41.299 42.059 -0.598 0.000 0.896 88 L HN 0.276 nan 8.230 nan 0.000 0.432 89 I N -3.772 116.383 120.570 -0.691 0.000 2.493 89 I HA -0.149 4.020 4.170 -0.001 0.000 0.254 89 I C 2.047 177.941 176.117 -0.372 0.000 1.160 89 I CA 1.687 62.470 61.300 -0.862 0.000 1.445 89 I CB -0.742 36.360 38.000 -1.497 0.000 1.086 89 I HN 0.214 nan 8.210 nan 0.000 0.433 90 D N 0.667 120.882 120.400 -0.308 0.000 2.097 90 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 90 D C 2.086 178.267 176.300 -0.198 0.000 0.984 90 D CA 1.676 55.535 54.000 -0.236 0.000 0.826 90 D CB -0.237 40.378 40.800 -0.307 0.000 0.973 90 D HN 0.497 nan 8.370 nan 0.000 0.460 91 Y N 0.105 120.321 120.300 -0.139 0.000 2.200 91 Y HA -0.068 4.482 4.550 -0.001 0.000 0.290 91 Y C 2.332 178.163 175.900 -0.115 0.000 1.137 91 Y CA 0.465 58.497 58.100 -0.112 0.000 1.163 91 Y CB -0.099 38.314 38.460 -0.079 0.000 0.988 91 Y HN 0.015 nan 8.280 nan 0.000 0.518 92 L N -0.776 120.466 121.223 0.032 0.000 2.046 92 L HA -0.274 4.065 4.340 -0.001 0.000 0.208 92 L C 2.662 179.561 176.870 0.048 0.000 1.077 92 L CA 1.075 55.935 54.840 0.034 0.000 0.747 92 L CB -0.641 41.427 42.059 0.016 0.000 0.896 92 L HN 0.285 nan 8.230 nan 0.000 0.432 93 A N -0.619 122.239 122.820 0.063 0.000 1.877 93 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 93 A C 2.307 179.819 177.584 -0.119 0.000 1.186 93 A CA 2.300 54.341 52.037 0.007 0.000 0.620 93 A CB -0.943 18.072 19.000 0.025 0.000 0.822 93 A HN 0.381 nan 8.150 nan 0.000 0.443 94 T N 0.488 114.937 114.554 -0.174 0.000 2.684 94 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 94 T C 1.806 176.267 174.700 -0.398 0.000 1.036 94 T CA 1.620 63.484 62.100 -0.394 0.000 1.148 94 T CB -0.464 68.202 68.868 -0.336 0.000 0.863 94 T HN 0.412 nan 8.240 nan 0.000 0.436 95 I N 0.875 121.326 120.570 -0.199 0.000 2.179 95 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 95 I C 2.878 178.854 176.117 -0.234 0.000 1.088 95 I CA 1.524 62.703 61.300 -0.201 0.000 1.357 95 I CB -0.416 37.447 38.000 -0.228 0.000 1.051 95 I HN 0.290 nan 8.210 nan 0.000 0.409 96 Q N 1.366 121.080 119.800 -0.144 0.000 2.084 96 Q HA -0.285 4.054 4.340 -0.001 0.000 0.202 96 Q C 2.250 178.269 176.000 0.031 0.000 0.978 96 Q CA 1.891 57.719 55.803 0.041 0.000 0.844 96 Q CB -0.056 28.773 28.738 0.151 0.000 0.898 96 Q HN 0.313 nan 8.270 nan 0.000 0.426 97 K N -0.586 119.775 120.400 -0.064 0.000 2.063 97 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 97 K C 1.373 178.046 176.600 0.120 0.000 1.048 97 K CA 1.656 57.920 56.287 -0.037 0.000 0.928 97 K CB -0.152 32.238 32.500 -0.183 0.000 0.713 97 K HN 0.443 nan 8.250 nan 0.000 0.442 98 Y N 0.045 120.343 120.300 -0.003 0.000 2.466 98 Y HA -0.014 4.535 4.550 -0.001 0.000 0.272 98 Y C 2.375 178.268 175.900 -0.012 0.000 1.169 98 Y CA -0.138 57.958 58.100 -0.006 0.000 1.285 98 Y CB 0.411 38.865 38.460 -0.009 0.000 1.078 98 Y HN 0.260 nan 8.280 nan 0.000 0.523 99 S N -0.129 115.640 115.700 0.115 0.000 2.399 99 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 99 S C 2.006 176.630 174.600 0.039 0.000 1.022 99 S CA 1.045 59.272 58.200 0.045 0.000 0.983 99 S CB -0.627 62.569 63.200 -0.006 0.000 0.803 99 S HN 0.627 nan 8.310 nan 0.000 0.480 100 G N 1.042 109.880 108.800 0.064 0.000 2.148 100 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 100 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 100 G C 0.060 174.982 174.900 0.038 0.000 0.981 100 G CA 0.215 45.344 45.100 0.047 0.000 0.670 100 G HN 0.687 nan 8.290 nan 0.000 0.528 101 R N 0.296 120.819 120.500 0.038 0.000 2.540 101 R HA 0.584 4.923 4.340 -0.001 0.000 0.287 101 R C -0.345 176.091 176.300 0.227 0.000 0.980 101 R CA -0.689 55.448 56.100 0.063 0.000 0.966 101 R CB 1.192 31.341 30.300 -0.251 0.000 1.106 101 R HN 0.272 nan 8.270 nan 0.000 0.480 102 E N 1.180 121.529 120.200 0.248 0.000 2.151 102 E HA 0.247 4.596 4.350 -0.001 0.000 0.275 102 E C -0.954 175.770 176.600 0.206 0.000 0.936 102 E CA -0.341 56.174 56.400 0.192 0.000 0.777 102 E CB 2.162 31.928 29.700 0.110 0.000 1.108 102 E HN 0.362 nan 8.360 nan 0.000 0.401 103 S N 1.285 117.054 115.700 0.114 0.000 2.549 103 S HA 0.289 4.758 4.470 -0.001 0.000 0.280 103 S C 0.135 174.703 174.600 -0.054 0.000 1.109 103 S CA -0.570 57.591 58.200 -0.065 0.000 0.905 103 S CB 1.634 64.627 63.200 -0.345 0.000 1.081 103 S HN 0.289 nan 8.310 nan 0.000 0.477 104 S N 1.822 117.482 115.700 -0.067 0.000 2.556 104 S HA 0.193 4.662 4.470 -0.001 0.000 0.216 104 S C 0.217 174.785 174.600 -0.053 0.000 0.970 104 S CA -0.071 58.105 58.200 -0.040 0.000 0.912 104 S CB 0.366 63.555 63.200 -0.017 0.000 0.790 104 S HN 0.647 nan 8.310 nan 0.000 0.504 105 V N 3.284 123.138 119.914 -0.100 0.000 2.483 105 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 105 V C -2.738 173.239 176.094 -0.195 0.000 1.035 105 V CA -2.553 59.687 62.300 -0.101 0.000 0.896 105 V CB 1.422 33.200 31.823 -0.074 0.000 0.986 105 V HN 0.009 nan 8.190 nan 0.000 0.447 106 P HA 0.200 nan 4.420 nan 0.000 0.270 106 P C -2.203 174.828 177.300 -0.449 0.000 1.227 106 P CA -1.009 61.812 63.100 -0.463 0.000 0.788 106 P CB -0.073 31.131 31.700 -0.828 0.000 0.926 107 P HA -0.015 nan 4.420 nan 0.000 0.223 107 P C -0.151 177.078 177.300 -0.119 0.000 1.151 107 P CA 1.325 64.315 63.100 -0.182 0.000 0.787 107 P CB -0.124 31.554 31.700 -0.037 0.000 0.788 108 F N -3.444 116.274 119.950 -0.387 0.000 2.807 108 F HA 0.598 5.124 4.527 -0.001 0.000 0.316 108 F C -1.834 173.574 175.800 -0.652 0.000 1.162 108 F CA -1.835 55.925 58.000 -0.401 0.000 0.910 108 F CB 0.198 39.033 39.000 -0.275 0.000 1.314 108 F HN -0.399 nan 8.300 nan 0.000 0.454 109 F N 1.378 121.307 119.950 -0.036 0.000 2.493 109 F HA 0.435 4.961 4.527 -0.001 0.000 0.329 109 F C -0.070 175.793 175.800 0.105 0.000 1.126 109 F CA -0.685 57.272 58.000 -0.072 0.000 0.937 109 F CB 1.967 40.815 39.000 -0.254 0.000 1.146 109 F HN 0.659 nan 8.300 nan 0.000 0.442 110 E N 3.745 124.084 120.200 0.232 0.000 2.283 110 E HA 0.486 4.836 4.350 -0.001 0.000 0.271 110 E C -1.199 175.162 176.600 -0.399 0.000 1.031 110 E CA -0.603 55.863 56.400 0.109 0.000 0.868 110 E CB 1.671 31.541 29.700 0.282 0.000 1.094 110 E HN 0.617 nan 8.360 nan 0.000 0.401 111 H N 0.831 119.818 119.070 -0.139 0.000 3.008 111 H HA 0.329 4.885 4.556 -0.001 0.000 0.354 111 H C -1.345 173.575 175.328 -0.679 0.000 1.252 111 H CA -0.695 55.266 56.048 -0.145 0.000 1.117 111 H CB 1.496 31.419 29.762 0.269 0.000 1.857 111 H HN 0.555 nan 8.280 nan 0.000 0.547 112 Y N 0.107 120.495 120.300 0.146 0.000 2.457 112 Y HA 0.425 4.974 4.550 -0.001 0.000 0.343 112 Y C -0.121 175.779 175.900 -0.001 0.000 0.994 112 Y CA -0.933 57.148 58.100 -0.031 0.000 1.031 112 Y CB 2.386 40.803 38.460 -0.071 0.000 1.246 112 Y HN 0.423 nan 8.280 nan 0.000 0.449 113 V N 0.467 120.401 119.914 0.033 0.000 2.925 113 V HA 0.873 4.992 4.120 -0.001 0.000 0.311 113 V C -1.224 174.812 176.094 -0.096 0.000 1.104 113 V CA -1.104 61.170 62.300 -0.043 0.000 0.954 113 V CB 2.107 33.814 31.823 -0.194 0.000 1.022 113 V HN 0.763 nan 8.190 nan 0.000 0.427 114 R N 3.761 124.214 120.500 -0.078 0.000 2.393 114 R HA 0.818 5.158 4.340 -0.001 0.000 0.315 114 R C -1.744 174.503 176.300 -0.087 0.000 0.952 114 R CA -0.541 55.519 56.100 -0.067 0.000 0.842 114 R CB 1.044 31.328 30.300 -0.026 0.000 1.163 114 R HN 0.945 nan 8.270 nan 0.000 0.450 115 L N 3.319 124.485 121.223 -0.095 0.000 2.333 115 L HA 0.703 5.042 4.340 -0.001 0.000 0.269 115 L C -0.143 176.728 176.870 0.001 0.000 1.010 115 L CA -1.026 53.775 54.840 -0.065 0.000 0.818 115 L CB 2.093 44.078 42.059 -0.123 0.000 1.306 115 L HN 0.777 nan 8.230 nan 0.000 0.430 129 V N 0.787 120.736 119.914 0.058 0.000 2.713 129 V HA 0.910 5.029 4.120 -0.001 0.000 0.307 129 V C -0.557 175.563 176.094 0.042 0.000 1.052 129 V CA -0.755 61.574 62.300 0.049 0.000 0.967 129 V CB 1.394 33.290 31.823 0.120 0.000 1.019 129 V HN 0.997 nan 8.190 nan 0.000 0.459 130 L N 4.162 125.401 121.223 0.026 0.000 2.541 130 L HA 0.775 5.114 4.340 -0.001 0.000 0.266 130 L C -0.370 176.527 176.870 0.044 0.000 0.966 130 L CA 0.445 55.304 54.840 0.032 0.000 0.871 130 L CB 1.657 43.725 42.059 0.016 0.000 1.232 130 L HN 0.958 nan 8.230 nan 0.000 0.408 131 S N 1.545 117.287 115.700 0.072 0.000 2.636 131 S HA 0.655 5.124 4.470 -0.001 0.000 0.268 131 S C -1.084 173.574 174.600 0.097 0.000 1.159 131 S CA -1.058 57.203 58.200 0.102 0.000 0.815 131 S CB 1.133 64.427 63.200 0.157 0.000 1.130 131 S HN 0.445 nan 8.310 nan 0.000 0.471 132 D N 1.218 121.687 120.400 0.115 0.000 2.393 132 D HA 0.292 4.932 4.640 -0.001 0.000 0.246 132 D C -0.310 176.025 176.300 0.059 0.000 1.275 132 D CA 0.193 54.239 54.000 0.078 0.000 0.979 132 D CB 0.172 41.021 40.800 0.083 0.000 1.101 132 D HN 0.634 nan 8.370 nan 0.000 0.505 133 D N 0.225 120.631 120.400 0.011 0.000 2.472 133 D HA -0.052 4.587 4.640 -0.001 0.000 0.248 133 D C 0.851 177.121 176.300 -0.051 0.000 1.174 133 D CA 0.233 54.223 54.000 -0.017 0.000 0.883 133 D CB 0.493 41.265 40.800 -0.046 0.000 1.149 133 D HN 0.250 nan 8.370 nan 0.000 0.488 134 L N 2.911 124.138 121.223 0.007 0.000 2.554 134 L HA -0.078 4.261 4.340 -0.001 0.000 0.226 134 L C 2.274 179.113 176.870 -0.052 0.000 1.137 134 L CA 0.382 55.257 54.840 0.058 0.000 0.863 134 L CB -0.352 41.808 42.059 0.168 0.000 0.985 134 L HN 0.392 nan 8.230 nan 0.000 0.451 135 S N 0.647 116.287 115.700 -0.100 0.000 2.500 135 S HA -0.146 4.323 4.470 -0.001 0.000 0.239 135 S C 1.785 176.265 174.600 -0.200 0.000 0.989 135 S CA 0.790 58.922 58.200 -0.114 0.000 0.951 135 S CB -0.750 62.396 63.200 -0.089 0.000 0.759 135 S HN 0.651 nan 8.310 nan 0.000 0.523 136 I N -3.027 117.317 120.570 -0.376 0.000 3.291 136 I HA 0.210 4.379 4.170 -0.001 0.000 0.279 136 I C 1.300 177.050 176.117 -0.612 0.000 1.294 136 I CA 0.588 61.593 61.300 -0.491 0.000 1.428 136 I CB -0.680 36.959 38.000 -0.602 0.000 1.070 136 I HN 0.098 nan 8.210 nan 0.000 0.478 137 F N 1.698 121.497 119.950 -0.251 0.000 2.811 137 F HA 0.203 4.729 4.527 -0.001 0.000 0.301 137 F C 1.581 177.255 175.800 -0.211 0.000 1.151 137 F CA -0.418 57.414 58.000 -0.280 0.000 1.412 137 F CB -0.200 38.657 39.000 -0.237 0.000 1.113 137 F HN 0.006 nan 8.300 nan 0.000 0.579 138 R N 1.738 122.196 120.500 -0.071 0.000 2.538 138 R HA -0.097 4.242 4.340 -0.001 0.000 0.282 138 R C 0.111 176.362 176.300 -0.082 0.000 1.009 138 R CA 0.514 56.574 56.100 -0.067 0.000 1.063 138 R CB -0.042 30.210 30.300 -0.080 0.000 0.945 138 R HN 0.239 nan 8.270 nan 0.000 0.414 139 D N 1.539 121.895 120.400 -0.073 0.000 2.911 139 D HA -0.164 4.475 4.640 -0.001 0.000 0.227 139 D C -0.838 175.391 176.300 -0.118 0.000 1.164 139 D CA 1.308 55.254 54.000 -0.090 0.000 0.782 139 D CB -0.325 40.428 40.800 -0.078 0.000 1.094 139 D HN 0.446 nan 8.370 nan 0.000 0.425 140 K N 0.169 120.516 120.400 -0.089 0.000 2.221 140 K HA 0.372 4.692 4.320 -0.001 0.000 0.243 140 K C 0.188 176.777 176.600 -0.018 0.000 0.968 140 K CA -0.582 55.679 56.287 -0.044 0.000 0.846 140 K CB 0.981 33.468 32.500 -0.021 0.000 1.141 140 K HN 0.091 nan 8.250 nan 0.000 0.434 141 H N 0.827 120.022 119.070 0.207 0.000 2.800 141 H HA 0.234 4.790 4.556 -0.001 0.000 0.291 141 H C -0.377 175.049 175.328 0.163 0.000 1.076 141 H CA -0.229 55.944 56.048 0.208 0.000 1.452 141 H CB 0.477 30.399 29.762 0.267 0.000 1.461 141 H HN 0.035 nan 8.280 nan 0.000 0.488 142 V N 5.442 125.484 119.914 0.212 0.000 2.555 142 V HA 0.181 4.300 4.120 -0.001 0.000 0.302 142 V C -0.265 175.884 176.094 0.091 0.000 1.038 142 V CA -0.845 61.498 62.300 0.072 0.000 0.887 142 V CB 2.355 34.112 31.823 -0.110 0.000 0.991 142 V HN 0.409 nan 8.190 nan 0.000 0.434 143 L N 6.190 127.435 121.223 0.037 0.000 2.343 143 L HA 0.638 4.978 4.340 -0.001 0.000 0.278 143 L C -0.658 176.268 176.870 0.093 0.000 0.996 143 L CA 0.072 54.970 54.840 0.096 0.000 0.831 143 L CB 1.311 43.363 42.059 -0.012 0.000 1.232 143 L HN 0.544 nan 8.230 nan 0.000 0.413 144 I N 5.712 126.376 120.570 0.158 0.000 2.342 144 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 144 I C -0.513 175.706 176.117 0.171 0.000 1.010 144 I CA -0.647 60.749 61.300 0.161 0.000 1.308 144 I CB 1.522 39.677 38.000 0.259 0.000 1.400 144 I HN 0.273 nan 8.210 nan 0.000 0.488 145 V N 5.995 125.981 119.914 0.120 0.000 2.370 145 V HA 0.403 4.522 4.120 -0.001 0.000 0.283 145 V C -0.181 176.021 176.094 0.179 0.000 1.023 145 V CA -0.413 61.975 62.300 0.147 0.000 0.857 145 V CB 1.557 33.435 31.823 0.092 0.000 0.985 145 V HN 0.676 nan 8.190 nan 0.000 0.443 146 E N 2.709 123.089 120.200 0.301 0.000 2.343 146 E HA 0.386 4.735 4.350 -0.001 0.000 0.270 146 E C 0.252 177.045 176.600 0.322 0.000 0.895 146 E CA -0.577 55.970 56.400 0.245 0.000 0.767 146 E CB 1.867 31.676 29.700 0.183 0.000 1.248 146 E HN 0.625 nan 8.360 nan 0.000 0.440 147 D N 2.946 123.473 120.400 0.212 0.000 2.120 147 D HA 0.031 4.670 4.640 -0.001 0.000 0.202 147 D C 0.756 177.204 176.300 0.247 0.000 0.972 147 D CA 0.727 54.828 54.000 0.169 0.000 0.837 147 D CB 0.439 41.239 40.800 0.001 0.000 0.989 147 D HN 0.359 nan 8.370 nan 0.000 0.469 148 I N -0.578 120.118 120.570 0.210 0.000 2.841 148 I HA 0.330 4.500 4.170 -0.001 0.000 0.298 148 I C -1.924 174.243 176.117 0.084 0.000 1.304 148 I CA -0.981 60.393 61.300 0.124 0.000 1.019 148 I CB 2.456 40.494 38.000 0.065 0.000 1.282 148 I HN -0.266 nan 8.210 nan 0.000 0.432 149 V N 7.009 126.955 119.914 0.053 0.000 2.495 149 V HA 0.805 4.924 4.120 -0.001 0.000 0.298 149 V C 0.355 176.471 176.094 0.036 0.000 1.031 149 V CA 0.395 62.730 62.300 0.058 0.000 0.871 149 V CB 1.005 32.861 31.823 0.055 0.000 0.988 149 V HN 0.969 nan 8.190 nan 0.000 0.432 150 A N 3.595 126.451 122.820 0.060 0.000 1.962 150 A HA 0.221 4.540 4.320 -0.001 0.000 0.202 150 A C 1.950 179.582 177.584 0.080 0.000 2.303 150 A CA 0.887 52.957 52.037 0.055 0.000 1.341 150 A CB -0.435 18.603 19.000 0.064 0.000 1.044 150 A HN 0.783 nan 8.150 nan 0.000 0.583 151 T N -3.245 111.378 114.554 0.114 0.000 2.904 151 T HA 0.345 4.694 4.350 -0.001 0.000 0.267 151 T C 1.548 176.328 174.700 0.133 0.000 1.059 151 T CA 1.666 63.840 62.100 0.122 0.000 1.137 151 T CB -0.110 68.845 68.868 0.145 0.000 0.879 151 T HN 2.138 nan 8.240 nan 0.000 0.467 152 G N 0.257 109.146 108.800 0.148 0.000 2.176 152 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.232 152 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.232 152 G C 0.394 175.394 174.900 0.167 0.000 0.986 152 G CA 0.291 45.468 45.100 0.128 0.000 0.643 152 G HN 0.504 nan 8.290 nan 0.000 0.522 153 F N 2.138 122.138 119.950 0.084 0.000 2.102 153 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 153 F C 2.548 178.415 175.800 0.112 0.000 1.105 153 F CA 2.848 60.902 58.000 0.091 0.000 1.239 153 F CB -0.507 38.543 39.000 0.083 0.000 0.991 153 F HN 0.129 nan 8.300 nan 0.000 0.474 154 T N 1.632 116.210 114.554 0.040 0.000 2.652 154 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 154 T C 2.119 176.807 174.700 -0.021 0.000 1.039 154 T CA 1.957 64.032 62.100 -0.041 0.000 1.153 154 T CB -0.575 68.364 68.868 0.118 0.000 0.863 154 T HN 0.258 nan 8.240 nan 0.000 0.428 155 L N 0.572 121.842 121.223 0.078 0.000 2.395 155 L HA -0.022 4.317 4.340 -0.001 0.000 0.218 155 L C 2.732 179.724 176.870 0.204 0.000 1.130 155 L CA 0.830 55.782 54.840 0.188 0.000 0.826 155 L CB -0.741 41.428 42.059 0.184 0.000 0.941 155 L HN 0.315 nan 8.230 nan 0.000 0.451 156 T N -0.985 113.610 114.554 0.069 0.000 2.770 156 T HA -0.156 4.193 4.350 -0.001 0.000 0.263 156 T C 1.771 176.458 174.700 -0.022 0.000 1.039 156 T CA 1.115 63.260 62.100 0.075 0.000 1.142 156 T CB 0.050 68.937 68.868 0.032 0.000 0.868 156 T HN 0.137 nan 8.240 nan 0.000 0.435 157 E N 0.754 120.838 120.200 -0.193 0.000 2.047 157 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 157 E C 1.696 178.258 176.600 -0.062 0.000 0.987 157 E CA 0.796 57.066 56.400 -0.217 0.000 0.799 157 E CB -0.493 28.904 29.700 -0.505 0.000 0.752 157 E HN 0.439 nan 8.360 nan 0.000 0.449 158 F N 0.335 120.204 119.950 -0.135 0.000 2.186 158 F HA 0.028 4.554 4.527 -0.001 0.000 0.299 158 F C 1.968 177.693 175.800 -0.125 0.000 1.090 158 F CA 1.736 59.681 58.000 -0.093 0.000 1.307 158 F CB -0.684 38.285 39.000 -0.053 0.000 1.019 158 F HN 0.089 nan 8.300 nan 0.000 0.489 159 G N 0.201 108.852 108.800 -0.249 0.000 2.476 159 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 159 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 159 G C 1.575 176.174 174.900 -0.501 0.000 1.164 159 G CA 0.952 45.706 45.100 -0.577 0.000 0.768 159 G HN 0.327 nan 8.290 nan 0.000 0.560 160 E N 0.636 120.674 120.200 -0.270 0.000 2.077 160 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 160 E C 2.698 179.163 176.600 -0.225 0.000 0.989 160 E CA 0.555 56.834 56.400 -0.201 0.000 0.800 160 E CB -0.319 29.319 29.700 -0.104 0.000 0.746 160 E HN 0.441 nan 8.360 nan 0.000 0.452 161 R N 0.167 120.516 120.500 -0.252 0.000 2.083 161 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 161 R C 2.448 178.566 176.300 -0.303 0.000 1.137 161 R CA 0.981 56.944 56.100 -0.229 0.000 0.951 161 R CB -0.481 29.721 30.300 -0.163 0.000 0.851 161 R HN 0.098 nan 8.270 nan 0.000 0.434 162 L N 1.642 122.550 121.223 -0.525 0.000 2.109 162 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 162 L C 1.884 178.570 176.870 -0.308 0.000 1.086 162 L CA 1.713 56.275 54.840 -0.463 0.000 0.760 162 L CB -0.242 41.380 42.059 -0.729 0.000 0.910 162 L HN -0.022 nan 8.230 nan 0.000 0.437 163 K N -0.618 119.587 120.400 -0.325 0.000 2.160 163 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 163 K C 1.960 178.472 176.600 -0.146 0.000 1.047 163 K CA 1.214 57.364 56.287 -0.227 0.000 0.930 163 K CB -0.316 32.055 32.500 -0.214 0.000 0.720 163 K HN 0.464 nan 8.250 nan 0.000 0.450 164 A N 1.122 123.860 122.820 -0.137 0.000 2.070 164 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 164 A C 2.121 179.660 177.584 -0.075 0.000 1.159 164 A CA 1.525 53.508 52.037 -0.091 0.000 0.656 164 A CB -0.475 18.477 19.000 -0.081 0.000 0.800 164 A HN 0.241 nan 8.150 nan 0.000 0.453 165 V N -3.467 116.400 119.914 -0.079 0.000 3.623 165 V HA 0.470 4.589 4.120 -0.001 0.000 0.271 165 V C 1.141 177.202 176.094 -0.055 0.000 1.248 165 V CA 0.508 62.775 62.300 -0.056 0.000 1.156 165 V CB -1.197 30.606 31.823 -0.032 0.000 0.870 165 V HN 1.531 nan 8.190 nan 0.000 0.453 166 G N 1.448 110.209 108.800 -0.065 0.000 2.353 166 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.294 166 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.294 166 G C -1.561 173.307 174.900 -0.054 0.000 1.077 166 G CA -0.050 45.015 45.100 -0.058 0.000 1.098 166 G HN 0.651 nan 8.290 nan 0.000 0.511 167 P HA 0.147 nan 4.420 nan 0.000 0.271 167 P C 0.917 178.188 177.300 -0.047 0.000 1.244 167 P CA -0.260 62.814 63.100 -0.045 0.000 0.793 167 P CB 0.923 32.592 31.700 -0.053 0.000 0.984 168 K N 0.014 120.371 120.400 -0.072 0.000 2.116 168 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 168 K C 0.404 177.012 176.600 0.013 0.000 1.052 168 K CA 0.914 57.142 56.287 -0.097 0.000 0.952 168 K CB 0.107 32.422 32.500 -0.307 0.000 0.729 168 K HN 0.671 nan 8.250 nan 0.000 0.446 169 S N -0.832 114.927 115.700 0.098 0.000 2.547 169 S HA 0.514 4.984 4.470 -0.001 0.000 0.270 169 S C -0.904 173.812 174.600 0.194 0.000 1.150 169 S CA -1.127 57.195 58.200 0.204 0.000 0.850 169 S CB 1.615 65.048 63.200 0.389 0.000 1.118 169 S HN 0.043 nan 8.310 nan 0.000 0.461 170 M N 1.837 121.554 119.600 0.195 0.000 2.213 170 M HA 0.549 5.028 4.480 -0.001 0.000 0.286 170 M C -0.541 175.953 176.300 0.323 0.000 1.008 170 M CA -0.329 55.099 55.300 0.213 0.000 0.937 170 M CB 2.561 35.221 32.600 0.100 0.000 1.600 170 M HN 0.721 nan 8.290 nan 0.000 0.450 171 R N 2.254 122.951 120.500 0.328 0.000 2.867 171 R HA 0.821 5.160 4.340 -0.001 0.000 0.268 171 R C -1.395 175.082 176.300 0.295 0.000 1.014 171 R CA -0.915 55.360 56.100 0.292 0.000 0.946 171 R CB 2.748 33.275 30.300 0.379 0.000 1.208 171 R HN 0.627 nan 8.270 nan 0.000 0.477 172 I N 0.863 121.555 120.570 0.204 0.000 2.509 172 I HA 0.468 4.637 4.170 -0.001 0.000 0.293 172 I C -0.592 175.712 176.117 0.312 0.000 1.020 172 I CA -0.772 60.660 61.300 0.219 0.000 1.088 172 I CB 2.196 40.241 38.000 0.075 0.000 1.267 172 I HN 0.590 nan 8.210 nan 0.000 0.430 173 A N 3.798 126.838 122.820 0.367 0.000 2.287 173 A HA 0.722 5.041 4.320 -0.001 0.000 0.317 173 A C -0.432 177.444 177.584 0.486 0.000 1.220 173 A CA -0.471 51.845 52.037 0.466 0.000 0.835 173 A CB 1.310 20.538 19.000 0.379 0.000 1.180 173 A HN 0.616 nan 8.150 nan 0.000 0.500 174 T N 2.302 117.079 114.554 0.372 0.000 2.861 174 T HA 0.396 4.745 4.350 -0.001 0.000 0.287 174 T C 0.723 175.400 174.700 -0.038 0.000 1.003 174 T CA -0.444 61.800 62.100 0.239 0.000 0.977 174 T CB 0.816 69.769 68.868 0.143 0.000 0.996 174 T HN 0.605 nan 8.240 nan 0.000 0.448 175 L N 6.013 126.974 121.223 -0.437 0.000 2.093 175 L HA 0.371 4.710 4.340 -0.001 0.000 0.208 175 L C 0.207 177.031 176.870 -0.078 0.000 1.085 175 L CA 1.719 56.185 54.840 -0.623 0.000 0.755 175 L CB 0.114 41.739 42.059 -0.723 0.000 0.904 175 L HN 0.535 nan 8.230 nan 0.000 0.435 176 V N 0.208 120.128 119.914 0.009 0.000 2.789 176 V HA 0.377 4.496 4.120 -0.001 0.000 0.311 176 V C -0.770 175.330 176.094 0.011 0.000 1.073 176 V CA -0.796 61.532 62.300 0.045 0.000 0.921 176 V CB 1.937 33.737 31.823 -0.037 0.000 1.009 176 V HN 0.362 nan 8.190 nan 0.000 0.426 177 E N 3.235 123.438 120.200 0.005 0.000 2.222 177 E HA 0.623 4.973 4.350 -0.001 0.000 0.267 177 E C -1.379 175.201 176.600 -0.034 0.000 0.884 177 E CA -1.059 55.338 56.400 -0.005 0.000 0.764 177 E CB 2.458 32.164 29.700 0.009 0.000 1.169 177 E HN 0.534 nan 8.360 nan 0.000 0.413 178 K N 2.605 122.982 120.400 -0.038 0.000 2.130 178 K HA 0.359 4.678 4.320 -0.001 0.000 0.268 178 K C -0.299 176.286 176.600 -0.025 0.000 0.983 178 K CA -0.813 55.442 56.287 -0.053 0.000 0.893 178 K CB 1.472 33.943 32.500 -0.049 0.000 1.066 178 K HN 0.381 nan 8.250 nan 0.000 0.450 179 R N 2.142 122.620 120.500 -0.037 0.000 2.308 179 R HA 0.077 4.416 4.340 -0.001 0.000 0.325 179 R C 0.222 176.526 176.300 0.006 0.000 1.161 179 R CA -0.176 55.920 56.100 -0.008 0.000 1.022 179 R CB 0.056 30.348 30.300 -0.014 0.000 1.091 179 R HN 0.701 nan 8.270 nan 0.000 0.497 186 L N 5.872 127.105 121.223 0.017 0.000 2.485 186 L HA 0.457 4.796 4.340 -0.001 0.000 0.275 186 L C -0.066 176.784 176.870 -0.033 0.000 1.207 186 L CA 0.496 55.322 54.840 -0.022 0.000 0.855 186 L CB 0.214 42.265 42.059 -0.013 0.000 1.114 186 L HN 0.684 nan 8.230 nan 0.000 0.485 187 K N 3.652 124.008 120.400 -0.074 0.000 2.477 187 K HA 0.682 5.001 4.320 -0.001 0.000 0.255 187 K C -0.492 176.053 176.600 -0.092 0.000 0.952 187 K CA -0.740 55.512 56.287 -0.058 0.000 0.826 187 K CB 1.583 34.058 32.500 -0.042 0.000 1.331 187 K HN 0.619 nan 8.250 nan 0.000 0.437 188 G N 0.223 108.993 108.800 -0.049 0.000 2.528 188 G HA2 0.132 4.091 3.960 -0.001 0.000 0.289 188 G HA3 0.132 4.091 3.960 -0.001 0.000 0.289 188 G C -0.175 174.667 174.900 -0.096 0.000 1.192 188 G CA -0.482 44.591 45.100 -0.046 0.000 0.921 188 G HN 0.744 nan 8.290 nan 0.000 0.512 189 D N -0.693 119.617 120.400 -0.150 0.000 2.216 189 D HA 0.022 4.661 4.640 -0.001 0.000 0.208 189 D C -0.131 175.835 176.300 -0.555 0.000 0.960 189 D CA 1.113 54.879 54.000 -0.391 0.000 0.861 189 D CB 0.379 40.855 40.800 -0.539 0.000 0.985 189 D HN 0.252 nan 8.370 nan 0.000 0.493 190 F N 1.284 121.277 119.950 0.071 0.000 2.513 190 F HA 0.332 4.858 4.527 -0.002 0.000 0.358 190 F C -0.345 175.506 175.800 0.085 0.000 1.118 190 F CA -0.817 57.232 58.000 0.082 0.000 1.037 190 F CB 1.763 40.838 39.000 0.125 0.000 1.276 190 F HN -0.412 nan 8.300 nan 0.000 0.446 191 V N 2.138 122.142 119.914 0.150 0.000 2.555 191 V HA 0.496 4.616 4.120 -0.001 0.000 0.302 191 V C 0.751 176.819 176.094 -0.044 0.000 1.038 191 V CA -0.432 61.905 62.300 0.062 0.000 0.887 191 V CB 1.621 33.458 31.823 0.025 0.000 0.991 191 V HN 0.863 nan 8.190 nan 0.000 0.434 192 G N 3.381 112.095 108.800 -0.143 0.000 2.425 192 G HA2 0.075 4.034 3.960 -0.001 0.000 0.213 192 G HA3 0.075 4.034 3.960 -0.001 0.000 0.213 192 G C 0.074 174.562 174.900 -0.686 0.000 1.201 192 G CA 0.679 45.502 45.100 -0.461 0.000 0.799 192 G HN 0.447 nan 8.290 nan 0.000 0.534 193 F N -0.662 119.258 119.950 -0.050 0.000 2.578 193 F HA 0.582 5.109 4.527 -0.001 0.000 0.311 193 F C -0.054 175.698 175.800 -0.081 0.000 1.094 193 F CA -0.964 57.001 58.000 -0.059 0.000 0.923 193 F CB 2.566 41.515 39.000 -0.085 0.000 1.230 193 F HN -0.025 nan 8.300 nan 0.000 0.450 194 S N 4.216 119.966 115.700 0.083 0.000 2.433 194 S HA 0.788 5.257 4.470 -0.001 0.000 0.310 194 S C -0.647 173.838 174.600 -0.191 0.000 1.097 194 S CA -0.483 57.688 58.200 -0.049 0.000 1.103 194 S CB 0.021 63.197 63.200 -0.039 0.000 0.992 194 S HN 0.566 nan 8.310 nan 0.000 0.469 195 I N 1.926 122.389 120.570 -0.177 0.000 3.170 195 I HA 0.700 4.870 4.170 -0.001 0.000 0.312 195 I C 0.006 176.001 176.117 -0.203 0.000 1.085 195 I CA -1.303 59.861 61.300 -0.226 0.000 0.999 195 I CB 1.563 39.445 38.000 -0.195 0.000 1.233 195 I HN 0.659 nan 8.210 nan 0.000 0.467 196 E N 0.855 120.940 120.200 -0.191 0.000 2.369 196 E HA 0.076 4.425 4.350 -0.001 0.000 0.255 196 E C -0.811 175.750 176.600 -0.065 0.000 1.172 196 E CA -0.566 55.765 56.400 -0.116 0.000 0.932 196 E CB 0.590 30.232 29.700 -0.097 0.000 1.040 196 E HN 0.598 nan 8.360 nan 0.000 0.454 197 D N 1.383 121.770 120.400 -0.023 0.000 2.455 197 D HA 0.132 4.771 4.640 -0.001 0.000 0.234 197 D C -0.944 175.378 176.300 0.037 0.000 1.224 197 D CA -0.111 53.893 54.000 0.008 0.000 0.999 197 D CB -0.168 40.649 40.800 0.028 0.000 1.072 197 D HN 0.426 nan 8.370 nan 0.000 0.514 198 V N 0.573 120.505 119.914 0.030 0.000 3.078 198 V HA 0.517 4.636 4.120 -0.001 0.000 0.311 198 V C -0.556 175.579 176.094 0.068 0.000 1.138 198 V CA -1.327 61.017 62.300 0.074 0.000 1.007 198 V CB 2.046 33.919 31.823 0.083 0.000 1.045 198 V HN 0.343 nan 8.190 nan 0.000 0.432 199 W N 5.178 126.458 121.300 -0.032 0.000 2.345 199 W HA 0.641 5.300 4.660 -0.001 0.000 0.308 199 W C -0.466 176.014 176.519 -0.066 0.000 1.273 199 W CA -0.467 56.861 57.345 -0.029 0.000 1.243 199 W CB 1.195 30.651 29.460 -0.006 0.000 1.260 199 W HN 0.859 nan 8.180 nan 0.000 0.509 200 I N 5.476 125.711 120.570 -0.558 0.000 2.607 200 I HA 0.732 4.901 4.170 -0.001 0.000 0.305 200 I C -0.388 175.583 176.117 -0.244 0.000 0.995 200 I CA -0.921 60.156 61.300 -0.372 0.000 1.148 200 I CB 1.544 39.231 38.000 -0.522 0.000 1.323 200 I HN 0.136 nan 8.210 nan 0.000 0.461 201 V N 1.060 120.963 119.914 -0.018 0.000 3.130 201 V HA 1.066 5.185 4.120 -0.001 0.000 0.310 201 V C 0.007 176.248 176.094 0.243 0.000 1.158 201 V CA -0.058 62.352 62.300 0.183 0.000 1.029 201 V CB 0.818 32.734 31.823 0.154 0.000 1.057 201 V HN 1.740 nan 8.190 nan 0.000 0.436 202 G N -0.262 108.755 108.800 0.362 0.000 2.662 202 G HA2 0.137 4.096 3.960 -0.001 0.000 0.686 202 G HA3 0.137 4.096 3.960 -0.001 0.000 0.686 202 G C 0.019 175.071 174.900 0.254 0.000 1.271 202 G CA -0.092 45.231 45.100 0.372 0.000 0.816 202 G HN 2.347 nan 8.290 nan 0.000 0.608 203 C N -0.408 118.951 119.300 0.098 0.000 4.028 203 C HA -0.176 4.283 4.460 -0.001 0.000 0.300 203 C C 2.282 177.207 174.990 -0.107 0.000 1.399 203 C CA 0.850 59.865 59.018 -0.004 0.000 2.051 203 C CB -2.581 25.178 27.740 0.033 0.000 1.318 203 C HN 2.421 nan 8.230 nan 0.000 0.696 204 C N -4.679 114.586 119.300 -0.059 0.000 5.319 204 C HA -0.224 4.235 4.460 -0.001 0.000 0.239 204 C C 0.621 175.523 174.990 -0.147 0.000 1.472 204 C CA 0.995 59.942 59.018 -0.118 0.000 1.403 204 C CB -2.506 25.127 27.740 -0.179 0.000 2.126 204 C HN 0.799 nan 8.230 nan 0.000 0.613 205 Y N 3.315 123.660 120.300 0.076 0.000 2.359 205 Y HA 0.451 5.001 4.550 -0.001 0.000 0.330 205 Y C 0.814 176.816 175.900 0.170 0.000 1.143 205 Y CA 0.820 58.958 58.100 0.064 0.000 1.318 205 Y CB 0.492 38.936 38.460 -0.027 0.000 1.234 205 Y HN 0.474 nan 8.280 nan 0.000 0.522 206 D N 1.792 122.417 120.400 0.375 0.000 2.533 206 D HA 0.304 4.943 4.640 -0.001 0.000 0.247 206 D C -1.783 174.899 176.300 0.636 0.000 1.056 206 D CA -0.732 53.511 54.000 0.405 0.000 1.054 206 D CB 2.152 43.090 40.800 0.230 0.000 1.400 206 D HN 0.357 nan 8.370 nan 0.000 0.533 207 F N 0.934 121.111 119.950 0.377 0.000 2.500 207 F HA 0.282 4.808 4.527 -0.001 0.000 0.349 207 F C -0.143 175.717 175.800 0.100 0.000 1.127 207 F CA -0.783 57.403 58.000 0.309 0.000 0.998 207 F CB 0.277 39.484 39.000 0.345 0.000 1.237 207 F HN 0.300 nan 8.300 nan 0.000 0.439 208 N N 5.334 123.836 118.700 -0.330 0.000 2.714 208 N HA -0.238 4.502 4.740 -0.001 0.000 0.252 208 N C 0.071 175.493 175.510 -0.145 0.000 1.014 208 N CA 1.455 54.337 53.050 -0.280 0.000 0.735 208 N CB -0.611 37.624 38.487 -0.420 0.000 0.924 208 N HN 0.808 nan 8.380 nan 0.000 0.540 209 E N -4.662 115.500 120.200 -0.063 0.000 4.028 209 E HA -0.263 4.087 4.350 -0.001 0.000 0.343 209 E C 0.277 176.804 176.600 -0.121 0.000 0.700 209 E CA 1.273 57.638 56.400 -0.058 0.000 1.288 209 E CB -1.215 28.447 29.700 -0.065 0.000 1.677 209 E HN 0.619 nan 8.360 nan 0.000 0.424 210 M N -0.486 118.976 119.600 -0.230 0.000 2.342 210 M HA 0.470 4.949 4.480 -0.001 0.000 0.332 210 M C 0.125 176.240 176.300 -0.308 0.000 1.166 210 M CA -0.183 54.785 55.300 -0.553 0.000 1.086 210 M CB 0.229 32.051 32.600 -1.296 0.000 1.541 210 M HN 0.111 nan 8.290 nan 0.000 0.462 211 F N 0.267 120.187 119.950 -0.049 0.000 2.699 211 F HA -0.301 4.225 4.527 -0.001 0.000 0.343 211 F C 1.209 177.093 175.800 0.141 0.000 0.633 211 F CA 0.936 58.971 58.000 0.059 0.000 1.365 211 F CB -1.661 37.376 39.000 0.062 0.000 1.795 211 F HN 0.745 nan 8.300 nan 0.000 0.304 212 R N 1.177 121.799 120.500 0.204 0.000 2.105 212 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 212 R C 1.848 178.248 176.300 0.167 0.000 1.135 212 R CA 1.827 58.025 56.100 0.164 0.000 0.967 212 R CB -0.500 29.848 30.300 0.079 0.000 0.861 212 R HN 0.662 nan 8.270 nan 0.000 0.442 213 D N -0.070 120.445 120.400 0.192 0.000 2.363 213 D HA -0.121 4.518 4.640 -0.001 0.000 0.220 213 D C 0.467 176.920 176.300 0.254 0.000 0.994 213 D CA -0.017 54.093 54.000 0.185 0.000 0.890 213 D CB -0.183 40.722 40.800 0.176 0.000 0.906 213 D HN -0.023 nan 8.370 nan 0.000 0.530 214 F N 2.735 122.773 119.950 0.147 0.000 2.563 214 F HA 0.034 4.560 4.527 -0.001 0.000 0.363 214 F C 1.043 176.834 175.800 -0.015 0.000 1.123 214 F CA -0.579 57.478 58.000 0.094 0.000 1.307 214 F CB 0.849 39.927 39.000 0.129 0.000 1.115 214 F HN -0.266 nan 8.300 nan 0.000 0.592 215 D N 2.619 122.553 120.400 -0.777 0.000 2.347 215 D HA -0.041 4.598 4.640 -0.001 0.000 0.215 215 D C 0.023 175.618 176.300 -1.176 0.000 0.976 215 D CA 0.971 54.450 54.000 -0.869 0.000 0.884 215 D CB -0.090 40.108 40.800 -1.003 0.000 0.915 215 D HN 0.562 nan 8.370 nan 0.000 0.526 216 H N -1.581 116.895 119.070 -0.990 0.000 2.771 216 H HA 0.444 4.999 4.556 -0.001 0.000 0.367 216 H C -0.468 174.711 175.328 -0.249 0.000 1.172 216 H CA -0.940 54.755 56.048 -0.588 0.000 1.186 216 H CB 1.852 31.158 29.762 -0.759 0.000 1.790 216 H HN -0.347 nan 8.280 nan 0.000 0.556 217 V N 1.731 121.637 119.914 -0.012 0.000 2.432 217 V HA 0.553 4.672 4.120 -0.001 0.000 0.271 217 V C 0.176 176.294 176.094 0.039 0.000 1.046 217 V CA -0.078 62.243 62.300 0.035 0.000 0.945 217 V CB 0.222 32.020 31.823 -0.042 0.000 0.992 217 V HN 0.894 nan 8.190 nan 0.000 0.471 218 A N 4.772 127.638 122.820 0.076 0.000 2.435 218 A HA 0.934 5.253 4.320 -0.001 0.000 0.296 218 A C -0.429 177.134 177.584 -0.034 0.000 1.147 218 A CA -0.571 51.489 52.037 0.039 0.000 0.775 218 A CB 1.977 21.009 19.000 0.054 0.000 1.340 218 A HN 1.115 nan 8.150 nan 0.000 0.427 219 V N -1.057 118.813 119.914 -0.073 0.000 2.644 219 V HA 0.658 4.777 4.120 -0.001 0.000 0.295 219 V C 0.024 176.035 176.094 -0.139 0.000 1.053 219 V CA -0.744 61.501 62.300 -0.092 0.000 0.987 219 V CB 0.995 32.725 31.823 -0.154 0.000 1.006 219 V HN 0.917 nan 8.190 nan 0.000 0.472 220 L N 5.174 126.351 121.223 -0.077 0.000 2.369 220 L HA 0.437 4.776 4.340 -0.001 0.000 0.279 220 L C 0.849 177.619 176.870 -0.166 0.000 1.108 220 L CA 0.913 55.664 54.840 -0.149 0.000 0.852 220 L CB 0.545 42.541 42.059 -0.106 0.000 1.169 220 L HN 1.149 nan 8.230 nan 0.000 0.452 221 S N 2.169 117.766 115.700 -0.171 0.000 2.661 221 S HA 0.270 4.740 4.470 -0.001 0.000 0.265 221 S C 0.717 175.261 174.600 -0.093 0.000 1.225 221 S CA -0.428 57.698 58.200 -0.123 0.000 0.986 221 S CB 0.760 63.904 63.200 -0.094 0.000 1.008 221 S HN 0.673 nan 8.310 nan 0.000 0.565 222 D N 1.014 121.376 120.400 -0.063 0.000 2.097 222 D HA 0.037 4.676 4.640 -0.001 0.000 0.197 222 D C 2.269 178.573 176.300 0.006 0.000 0.984 222 D CA 1.829 55.805 54.000 -0.040 0.000 0.826 222 D CB -0.950 39.831 40.800 -0.032 0.000 0.973 222 D HN 0.668 nan 8.370 nan 0.000 0.460 223 A N 0.948 123.798 122.820 0.050 0.000 1.892 223 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 223 A C 2.292 180.029 177.584 0.255 0.000 1.188 223 A CA 2.607 54.732 52.037 0.147 0.000 0.631 223 A CB -0.902 18.190 19.000 0.153 0.000 0.822 223 A HN 0.250 nan 8.150 nan 0.000 0.447 224 A N -0.529 122.446 122.820 0.258 0.000 1.877 224 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 224 A C 2.255 179.934 177.584 0.158 0.000 1.186 224 A CA 1.788 53.992 52.037 0.280 0.000 0.620 224 A CB -0.524 18.553 19.000 0.129 0.000 0.822 224 A HN 0.578 nan 8.150 nan 0.000 0.443 225 R N -0.231 120.233 120.500 -0.060 0.000 2.083 225 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 225 R C 2.483 178.827 176.300 0.074 0.000 1.137 225 R CA 2.437 58.451 56.100 -0.144 0.000 0.951 225 R CB -0.442 29.738 30.300 -0.199 0.000 0.851 225 R HN 0.458 nan 8.270 nan 0.000 0.434 226 K N 1.458 121.878 120.400 0.033 0.000 1.991 226 K HA -0.224 4.095 4.320 -0.001 0.000 0.212 226 K C 2.030 178.611 176.600 -0.033 0.000 1.049 226 K CA 2.015 58.312 56.287 0.016 0.000 0.932 226 K CB -0.800 31.704 32.500 0.007 0.000 0.717 226 K HN 0.356 nan 8.250 nan 0.000 0.441 227 K N -1.088 119.225 120.400 -0.145 0.000 2.147 227 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 227 K C 1.174 177.420 176.600 -0.589 0.000 1.049 227 K CA 1.738 57.756 56.287 -0.449 0.000 0.936 227 K CB -0.183 31.853 32.500 -0.775 0.000 0.722 227 K HN 0.477 nan 8.250 nan 0.000 0.446 228 F N 0.655 120.647 119.950 0.070 0.000 2.647 228 F HA 0.255 4.781 4.527 -0.001 0.000 0.300 228 F C 0.020 175.924 175.800 0.172 0.000 1.106 228 F CA -0.933 57.130 58.000 0.105 0.000 1.313 228 F CB 0.323 39.422 39.000 0.164 0.000 1.007 228 F HN -0.090 nan 8.300 nan 0.000 0.536 229 E N 2.451 122.822 120.200 0.285 0.000 2.534 229 E HA 0.230 4.579 4.350 -0.001 0.000 0.264 229 E C 0.898 177.517 176.600 0.032 0.000 0.981 229 E CA 0.562 57.080 56.400 0.196 0.000 0.948 229 E CB 0.408 30.170 29.700 0.103 0.000 0.934 229 E HN 0.317 nan 8.360 nan 0.000 0.459 230 K N 0.000 120.377 120.400 -0.039 0.000 2.780 230 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 230 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 230 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543