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 3mms_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIAAMP EELAYLVQHL DNAQEQVVLG NTYHTGTIVS HEVVLVESGI DATA SEQUENCE GKVMSAMSVA ILAVHFQVDA LINTGSAGAV AEGIAVGDVV IADKLAYHDV DATA SEQUENCE DVTAFGYAYG QMAQQPLYFE SDKTFVAQIQ ESLXXXXQNW HLGLIATGDS DATA SEQUENCE FVAGNDKIEA IKSHFPEVLA VEMEGAAIAQ AAHALNLPVL VIRAMSDNAN DATA SEQUENCE HEANIFFDEF IIEAGRRSAQ VLLAFLKAL 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 K N 3.805 124.261 120.400 0.093 0.000 2.312 2 K HA 0.596 4.916 4.320 -0.000 0.000 0.287 2 K C -1.356 175.292 176.600 0.080 0.000 1.062 2 K CA -0.097 56.242 56.287 0.087 0.000 0.934 2 K CB 0.577 33.130 32.500 0.087 0.000 1.027 2 K HN 0.658 nan 8.250 nan 0.000 0.478 3 I N 3.632 124.237 120.570 0.058 0.000 2.339 3 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 3 I C 0.651 176.786 176.117 0.030 0.000 0.994 3 I CA -0.870 60.450 61.300 0.034 0.000 1.191 3 I CB 1.831 39.813 38.000 -0.029 0.000 1.343 3 I HN 0.675 nan 8.210 nan 0.000 0.458 4 G N 7.200 116.026 108.800 0.043 0.000 2.353 4 G HA2 0.661 4.621 3.960 -0.000 0.000 0.284 4 G HA3 0.661 4.621 3.960 -0.000 0.000 0.284 4 G C -0.569 174.342 174.900 0.019 0.000 1.172 4 G CA -0.354 44.766 45.100 0.034 0.000 0.854 4 G HN 0.527 nan 8.290 nan 0.000 0.485 5 I N 2.444 123.017 120.570 0.004 0.000 2.418 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 5 I C -0.490 175.623 176.117 -0.007 0.000 1.008 5 I CA -0.512 60.784 61.300 -0.006 0.000 1.104 5 I CB 1.937 39.928 38.000 -0.014 0.000 1.264 5 I HN 0.213 nan 8.210 nan 0.000 0.438 6 I N 5.559 126.127 120.570 -0.003 0.000 2.433 6 I HA 0.729 4.899 4.170 -0.000 0.000 0.292 6 I C -0.101 176.014 176.117 -0.003 0.000 1.001 6 I CA -0.454 60.845 61.300 -0.003 0.000 1.119 6 I CB 2.012 40.019 38.000 0.012 0.000 1.289 6 I HN 0.599 nan 8.210 nan 0.000 0.438 7 A N 3.728 126.545 122.820 -0.005 0.000 2.414 7 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 7 A C 0.414 178.008 177.584 0.017 0.000 1.054 7 A CA -0.229 51.814 52.037 0.009 0.000 0.724 7 A CB 1.667 20.671 19.000 0.007 0.000 1.267 7 A HN 0.842 nan 8.150 nan 0.000 0.418 8 A N 1.880 124.724 122.820 0.040 0.000 1.929 8 A HA 0.286 4.605 4.320 -0.000 0.000 0.216 8 A C 0.956 178.572 177.584 0.053 0.000 1.176 8 A CA 1.221 53.288 52.037 0.049 0.000 0.628 8 A CB -0.265 18.780 19.000 0.075 0.000 0.816 8 A HN 0.779 nan 8.150 nan 0.000 0.444 9 M N -1.245 118.396 119.600 0.069 0.000 2.662 9 M HA 0.319 4.799 4.480 -0.000 0.000 0.310 9 M C -1.850 174.477 176.300 0.045 0.000 1.204 9 M CA -2.214 53.129 55.300 0.072 0.000 0.891 9 M CB 2.180 34.857 32.600 0.129 0.000 1.732 9 M HN -0.138 nan 8.290 nan 0.000 0.467 10 P HA -0.172 nan 4.420 nan 0.000 0.216 10 P C 0.417 177.729 177.300 0.020 0.000 1.150 10 P CA 1.717 64.831 63.100 0.022 0.000 0.837 10 P CB 0.116 31.830 31.700 0.024 0.000 0.786 11 E N 0.321 120.535 120.200 0.024 0.000 2.204 11 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 11 E C 1.803 178.412 176.600 0.015 0.000 0.990 11 E CA 1.075 57.482 56.400 0.012 0.000 0.821 11 E CB -0.593 29.098 29.700 -0.014 0.000 0.750 11 E HN 0.517 nan 8.360 nan 0.000 0.477 12 E N -0.640 119.573 120.200 0.023 0.000 2.478 12 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 12 E C 1.188 177.800 176.600 0.021 0.000 1.045 12 E CA 0.084 56.498 56.400 0.023 0.000 0.868 12 E CB 0.302 30.025 29.700 0.037 0.000 0.885 12 E HN 0.108 nan 8.360 nan 0.000 0.505 13 L N -0.449 120.781 121.223 0.011 0.000 2.672 13 L HA 0.311 4.651 4.340 -0.000 0.000 0.236 13 L C 1.903 178.766 176.870 -0.012 0.000 1.092 13 L CA 0.455 55.286 54.840 -0.014 0.000 0.887 13 L CB 0.189 42.216 42.059 -0.052 0.000 1.168 13 L HN -0.000 nan 8.230 nan 0.000 0.502 14 A N -0.432 122.398 122.820 0.017 0.000 1.892 14 A HA -0.338 3.981 4.320 -0.000 0.000 0.218 14 A C 2.197 179.832 177.584 0.086 0.000 1.188 14 A CA 2.293 54.347 52.037 0.028 0.000 0.631 14 A CB -1.179 17.848 19.000 0.046 0.000 0.822 14 A HN 0.550 nan 8.150 nan 0.000 0.447 15 Y N 0.335 120.639 120.300 0.006 0.000 2.224 15 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 15 Y C 2.011 177.986 175.900 0.125 0.000 1.146 15 Y CA 1.819 59.959 58.100 0.067 0.000 1.182 15 Y CB -0.195 38.283 38.460 0.030 0.000 0.983 15 Y HN 0.237 nan 8.280 nan 0.000 0.524 16 L N -1.630 119.675 121.223 0.136 0.000 2.093 16 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 16 L C 2.293 179.151 176.870 -0.020 0.000 1.085 16 L CA 0.813 55.678 54.840 0.043 0.000 0.755 16 L CB -0.712 41.358 42.059 0.019 0.000 0.904 16 L HN 0.055 nan 8.230 nan 0.000 0.435 17 V N -0.291 119.572 119.914 -0.086 0.000 2.407 17 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 17 V C 2.427 178.456 176.094 -0.109 0.000 1.055 17 V CA 1.668 63.871 62.300 -0.160 0.000 1.049 17 V CB -0.579 31.088 31.823 -0.259 0.000 0.662 17 V HN 0.518 nan 8.190 nan 0.000 0.455 18 Q N -0.760 118.973 119.800 -0.112 0.000 2.297 18 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 18 Q C 1.434 177.218 176.000 -0.360 0.000 0.981 18 Q CA 1.446 57.120 55.803 -0.214 0.000 0.876 18 Q CB -0.104 28.476 28.738 -0.263 0.000 0.921 18 Q HN 0.771 nan 8.270 nan 0.000 0.446 19 H N -1.078 117.862 119.070 -0.218 0.000 2.505 19 H HA 0.178 4.734 4.556 -0.000 0.000 0.286 19 H C -0.759 174.509 175.328 -0.100 0.000 1.072 19 H CA -0.339 55.604 56.048 -0.176 0.000 1.141 19 H CB 0.383 30.019 29.762 -0.209 0.000 1.550 19 H HN -0.003 nan 8.280 nan 0.000 0.547 20 L N 2.069 123.280 121.223 -0.019 0.000 2.281 20 L HA 0.237 4.577 4.340 -0.000 0.000 0.285 20 L C -0.539 176.325 176.870 -0.010 0.000 1.074 20 L CA -0.484 54.354 54.840 -0.003 0.000 0.817 20 L CB 0.486 42.541 42.059 -0.007 0.000 1.168 20 L HN 0.082 nan 8.230 nan 0.000 0.434 21 D N 4.590 124.991 120.400 0.002 0.000 2.225 21 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 21 D C 0.205 176.511 176.300 0.009 0.000 1.052 21 D CA 0.016 54.014 54.000 -0.003 0.000 0.909 21 D CB 0.798 41.596 40.800 -0.004 0.000 1.186 21 D HN 0.523 nan 8.370 nan 0.000 0.431 22 N N 0.012 118.716 118.700 0.006 0.000 2.716 22 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 22 N C -0.546 174.982 175.510 0.030 0.000 1.033 22 N CA 0.611 53.670 53.050 0.016 0.000 0.727 22 N CB -0.958 37.538 38.487 0.016 0.000 0.950 22 N HN 0.523 nan 8.380 nan 0.000 0.541 23 A N 0.584 123.423 122.820 0.032 0.000 2.520 23 A HA 0.256 4.576 4.320 -0.000 0.000 0.245 23 A C 0.650 178.273 177.584 0.064 0.000 1.072 23 A CA 0.403 52.474 52.037 0.057 0.000 0.761 23 A CB 0.525 19.560 19.000 0.059 0.000 1.004 23 A HN 0.354 nan 8.150 nan 0.000 0.499 24 Q N 1.002 120.849 119.800 0.078 0.000 2.451 24 Q HA 0.515 4.855 4.340 -0.000 0.000 0.281 24 Q C -1.181 174.853 176.000 0.056 0.000 1.099 24 Q CA -0.685 55.157 55.803 0.065 0.000 0.806 24 Q CB 2.499 31.276 28.738 0.065 0.000 1.419 24 Q HN 0.837 nan 8.270 nan 0.000 0.427 25 E N 1.230 121.442 120.200 0.021 0.000 2.238 25 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 25 E C -1.396 175.219 176.600 0.024 0.000 0.887 25 E CA -0.555 55.812 56.400 -0.056 0.000 0.769 25 E CB 2.576 32.207 29.700 -0.115 0.000 1.187 25 E HN 0.296 nan 8.360 nan 0.000 0.416 26 Q N 2.155 121.999 119.800 0.073 0.000 2.274 26 Q HA 0.340 4.680 4.340 -0.000 0.000 0.268 26 Q C -1.699 174.419 176.000 0.196 0.000 1.015 26 Q CA -0.627 55.274 55.803 0.163 0.000 0.775 26 Q CB 1.917 30.832 28.738 0.295 0.000 1.256 26 Q HN 0.337 nan 8.270 nan 0.000 0.442 27 V N 4.408 124.397 119.914 0.125 0.000 2.406 27 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 27 V C -0.400 175.763 176.094 0.114 0.000 1.043 27 V CA -0.402 61.974 62.300 0.126 0.000 0.915 27 V CB 1.347 33.206 31.823 0.060 0.000 0.988 27 V HN 0.578 nan 8.190 nan 0.000 0.466 28 V N 6.367 126.390 119.914 0.181 0.000 2.407 28 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 28 V C 0.283 176.422 176.094 0.076 0.000 1.018 28 V CA -0.811 61.506 62.300 0.028 0.000 0.842 28 V CB 1.382 33.099 31.823 -0.178 0.000 0.996 28 V HN 0.848 nan 8.190 nan 0.000 0.426 29 L N 4.942 126.170 121.223 0.008 0.000 3.762 29 L HA -0.260 4.079 4.340 -0.000 0.000 0.460 29 L C 1.380 178.282 176.870 0.053 0.000 1.255 29 L CA 0.707 55.560 54.840 0.022 0.000 0.783 29 L CB -1.801 40.264 42.059 0.010 0.000 1.600 29 L HN 1.167 nan 8.230 nan 0.000 0.862 30 G N -1.360 107.470 108.800 0.051 0.000 2.162 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 30 G C 0.053 174.984 174.900 0.051 0.000 0.976 30 G CA 0.559 45.686 45.100 0.045 0.000 0.655 30 G HN 0.602 nan 8.290 nan 0.000 0.533 31 N N -0.510 118.246 118.700 0.093 0.000 2.240 31 N HA 0.639 5.379 4.740 -0.000 0.000 0.302 31 N C -0.566 174.972 175.510 0.046 0.000 1.106 31 N CA -0.088 52.985 53.050 0.038 0.000 0.778 31 N CB 1.572 40.063 38.487 0.007 0.000 1.431 31 N HN 0.002 nan 8.380 nan 0.000 0.479 32 T N 2.494 116.985 114.554 -0.106 0.000 2.767 32 T HA 0.365 4.714 4.350 -0.000 0.000 0.288 32 T C -0.886 173.601 174.700 -0.354 0.000 0.963 32 T CA 0.109 62.122 62.100 -0.145 0.000 1.019 32 T CB -0.055 68.691 68.868 -0.203 0.000 0.923 32 T HN 0.236 nan 8.240 nan 0.000 0.468 33 Y N 2.611 122.818 120.300 -0.155 0.000 2.335 33 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 33 Y C 0.936 176.687 175.900 -0.248 0.000 0.977 33 Y CA -0.945 57.045 58.100 -0.183 0.000 1.114 33 Y CB 0.962 39.284 38.460 -0.230 0.000 1.182 33 Y HN 0.605 nan 8.280 nan 0.000 0.463 34 H N 2.234 121.292 119.070 -0.021 0.000 2.517 34 H HA 0.374 4.930 4.556 -0.000 0.000 0.317 34 H C -0.122 175.198 175.328 -0.014 0.000 1.080 34 H CA -0.400 55.646 56.048 -0.003 0.000 1.301 34 H CB 1.417 31.166 29.762 -0.023 0.000 1.425 34 H HN 0.661 nan 8.280 nan 0.000 0.471 35 T N 0.664 115.287 114.554 0.116 0.000 2.912 35 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 35 T C 0.579 175.329 174.700 0.083 0.000 1.030 35 T CA -0.353 61.799 62.100 0.086 0.000 1.020 35 T CB 2.594 71.530 68.868 0.113 0.000 1.056 35 T HN 0.836 nan 8.240 nan 0.000 0.480 36 G N 0.836 109.675 108.800 0.066 0.000 2.398 36 G HA2 0.471 4.430 3.960 -0.000 0.000 0.251 36 G HA3 0.471 4.430 3.960 -0.000 0.000 0.251 36 G C -0.732 174.196 174.900 0.046 0.000 1.277 36 G CA -0.167 44.965 45.100 0.052 0.000 0.927 36 G HN 1.505 nan 8.290 nan 0.000 0.477 37 T N -1.624 112.952 114.554 0.037 0.000 2.907 37 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 37 T C -0.671 174.052 174.700 0.039 0.000 1.043 37 T CA -0.657 61.466 62.100 0.039 0.000 1.003 37 T CB 2.017 70.897 68.868 0.020 0.000 1.084 37 T HN 0.746 nan 8.240 nan 0.000 0.483 38 I N 3.200 123.806 120.570 0.060 0.000 2.410 38 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 38 I C 0.454 176.618 176.117 0.078 0.000 1.009 38 I CA -1.291 60.045 61.300 0.061 0.000 1.111 38 I CB 2.069 40.102 38.000 0.055 0.000 1.262 38 I HN 0.898 nan 8.210 nan 0.000 0.443 39 V N 3.483 123.421 119.914 0.039 0.000 5.479 39 V HA -0.342 3.778 4.120 -0.000 0.000 0.289 39 V C 0.815 176.869 176.094 -0.068 0.000 0.595 39 V CA 1.143 63.448 62.300 0.008 0.000 0.649 39 V CB -2.549 29.293 31.823 0.031 0.000 0.390 39 V HN 1.470 nan 8.190 nan 0.000 0.974 40 S N -2.273 113.379 115.700 -0.080 0.000 1.895 40 S HA -0.245 4.224 4.470 -0.000 0.000 0.245 40 S C 0.161 174.643 174.600 -0.197 0.000 1.057 40 S CA 1.177 59.279 58.200 -0.164 0.000 1.369 40 S CB -2.144 60.923 63.200 -0.221 0.000 1.690 40 S HN 1.914 nan 8.310 nan 0.000 0.555 41 H N 2.545 121.594 119.070 -0.034 0.000 2.646 41 H HA 0.582 5.138 4.556 -0.000 0.000 0.325 41 H C 0.206 175.527 175.328 -0.012 0.000 1.075 41 H CA 0.355 56.384 56.048 -0.031 0.000 1.421 41 H CB 0.948 30.677 29.762 -0.054 0.000 1.461 41 H HN 0.511 nan 8.280 nan 0.000 0.525 42 E N 3.429 123.698 120.200 0.116 0.000 2.299 42 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 42 E C -0.701 175.949 176.600 0.083 0.000 1.043 42 E CA -0.550 55.900 56.400 0.082 0.000 0.895 42 E CB 0.439 30.180 29.700 0.070 0.000 1.011 42 E HN 0.431 nan 8.360 nan 0.000 0.432 43 V N 1.342 121.294 119.914 0.063 0.000 3.001 43 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 43 V C -0.733 175.374 176.094 0.022 0.000 1.099 43 V CA -0.895 61.429 62.300 0.041 0.000 0.989 43 V CB 2.039 33.880 31.823 0.031 0.000 1.040 43 V HN 0.349 nan 8.190 nan 0.000 0.434 44 V N 3.897 123.804 119.914 -0.013 0.000 2.483 44 V HA 0.532 4.651 4.120 -0.000 0.000 0.297 44 V C -0.266 175.802 176.094 -0.045 0.000 1.027 44 V CA -0.414 61.837 62.300 -0.081 0.000 0.855 44 V CB 1.327 32.981 31.823 -0.282 0.000 0.995 44 V HN 0.834 nan 8.190 nan 0.000 0.424 45 L N 5.046 126.269 121.223 0.000 0.000 2.322 45 L HA 0.863 5.203 4.340 -0.000 0.000 0.279 45 L C -0.492 176.381 176.870 0.006 0.000 1.036 45 L CA -0.857 53.985 54.840 0.003 0.000 0.807 45 L CB 1.885 43.928 42.059 -0.027 0.000 1.226 45 L HN 0.471 nan 8.230 nan 0.000 0.433 46 V N 2.259 122.135 119.914 -0.062 0.000 2.891 46 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 46 V C -1.004 175.020 176.094 -0.117 0.000 1.171 46 V CA -0.428 61.761 62.300 -0.185 0.000 0.943 46 V CB 2.369 33.925 31.823 -0.446 0.000 1.037 46 V HN 0.909 nan 8.190 nan 0.000 0.427 47 E N 3.562 123.696 120.200 -0.110 0.000 2.044 47 E HA 0.282 4.632 4.350 -0.000 0.000 0.282 47 E C 0.921 177.473 176.600 -0.078 0.000 1.031 47 E CA 0.341 56.707 56.400 -0.058 0.000 0.824 47 E CB 1.385 31.070 29.700 -0.024 0.000 1.076 47 E HN 0.913 nan 8.360 nan 0.000 0.395 48 S N 3.372 119.044 115.700 -0.046 0.000 2.406 48 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 48 S C 1.056 175.652 174.600 -0.007 0.000 1.020 48 S CA 0.379 58.562 58.200 -0.028 0.000 0.965 48 S CB -0.222 62.980 63.200 0.003 0.000 0.798 48 S HN 0.847 nan 8.310 nan 0.000 0.488 49 G N 0.384 109.187 108.800 0.005 0.000 2.612 49 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 49 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 49 G C -0.837 174.079 174.900 0.027 0.000 1.274 49 G CA -0.608 44.501 45.100 0.016 0.000 0.849 49 G HN 0.465 nan 8.290 nan 0.000 0.595 50 I N 1.730 122.318 120.570 0.031 0.000 2.428 50 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 50 I C 1.150 177.287 176.117 0.033 0.000 1.019 50 I CA 1.062 62.386 61.300 0.039 0.000 1.351 50 I CB 1.111 39.134 38.000 0.037 0.000 1.412 50 I HN 2.094 nan 8.210 nan 0.000 0.513 51 G N 4.747 113.571 108.800 0.040 0.000 2.603 51 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 51 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 51 G C 0.145 175.061 174.900 0.027 0.000 1.286 51 G CA -0.514 44.606 45.100 0.033 0.000 0.871 51 G HN 0.621 nan 8.290 nan 0.000 0.568 52 K N -0.571 119.841 120.400 0.019 0.000 2.032 52 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 52 K C 2.655 179.261 176.600 0.010 0.000 1.048 52 K CA 1.878 58.176 56.287 0.019 0.000 0.927 52 K CB -0.344 32.146 32.500 -0.017 0.000 0.712 52 K HN 0.327 nan 8.250 nan 0.000 0.441 53 V N 1.502 121.416 119.914 0.000 0.000 2.295 53 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 53 V C 2.341 178.445 176.094 0.016 0.000 1.049 53 V CA 1.517 63.819 62.300 0.003 0.000 1.024 53 V CB -0.339 31.482 31.823 -0.003 0.000 0.648 53 V HN 0.339 nan 8.190 nan 0.000 0.447 54 M N 0.725 120.336 119.600 0.019 0.000 2.117 54 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 54 M C 2.559 178.878 176.300 0.031 0.000 1.065 54 M CA 2.230 57.545 55.300 0.025 0.000 1.114 54 M CB -1.689 30.924 32.600 0.022 0.000 1.361 54 M HN 0.637 nan 8.290 nan 0.000 0.408 55 S N 0.805 116.521 115.700 0.028 0.000 2.368 55 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 55 S C 2.178 176.797 174.600 0.031 0.000 1.029 55 S CA 1.234 59.451 58.200 0.028 0.000 0.988 55 S CB -0.803 62.410 63.200 0.022 0.000 0.838 55 S HN 0.427 nan 8.310 nan 0.000 0.462 56 A N 2.126 124.961 122.820 0.025 0.000 1.902 56 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 56 A C 2.395 180.003 177.584 0.041 0.000 1.181 56 A CA 1.680 53.731 52.037 0.024 0.000 0.623 56 A CB -0.795 18.213 19.000 0.014 0.000 0.818 56 A HN 0.582 nan 8.150 nan 0.000 0.443 57 M N 0.407 120.036 119.600 0.048 0.000 2.117 57 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 57 M C 2.545 178.911 176.300 0.110 0.000 1.065 57 M CA 1.818 57.159 55.300 0.068 0.000 1.114 57 M CB -0.530 32.109 32.600 0.065 0.000 1.361 57 M HN 0.676 nan 8.290 nan 0.000 0.408 58 S N 0.092 115.863 115.700 0.119 0.000 2.370 58 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 58 S C 1.817 176.519 174.600 0.171 0.000 1.033 58 S CA 1.467 59.775 58.200 0.179 0.000 1.011 58 S CB -1.123 62.146 63.200 0.116 0.000 0.852 58 S HN 0.293 nan 8.310 nan 0.000 0.457 59 V N 2.702 122.680 119.914 0.106 0.000 2.295 59 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 59 V C 3.180 179.334 176.094 0.101 0.000 1.049 59 V CA 1.680 64.036 62.300 0.092 0.000 1.024 59 V CB -1.561 30.294 31.823 0.052 0.000 0.648 59 V HN 0.683 nan 8.190 nan 0.000 0.447 60 A N -0.165 122.706 122.820 0.086 0.000 1.902 60 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 60 A C 2.170 179.812 177.584 0.097 0.000 1.181 60 A CA 2.007 54.089 52.037 0.075 0.000 0.623 60 A CB -0.534 18.498 19.000 0.054 0.000 0.818 60 A HN 0.525 nan 8.150 nan 0.000 0.443 61 I N -0.573 120.074 120.570 0.129 0.000 2.353 61 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 61 I C 2.308 178.567 176.117 0.237 0.000 1.119 61 I CA 0.758 62.138 61.300 0.132 0.000 1.417 61 I CB -0.266 37.800 38.000 0.110 0.000 1.078 61 I HN 0.275 nan 8.210 nan 0.000 0.421 62 L N 0.534 121.922 121.223 0.274 0.000 2.042 62 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 62 L C 2.826 179.839 176.870 0.238 0.000 1.076 62 L CA 1.472 56.495 54.840 0.305 0.000 0.749 62 L CB -0.683 41.498 42.059 0.203 0.000 0.893 62 L HN 0.262 nan 8.230 nan 0.000 0.432 63 A N -0.924 121.989 122.820 0.156 0.000 1.855 63 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 63 A C 2.335 179.969 177.584 0.084 0.000 1.191 63 A CA 1.889 53.990 52.037 0.107 0.000 0.613 63 A CB -0.838 18.208 19.000 0.076 0.000 0.829 63 A HN 0.188 nan 8.150 nan 0.000 0.442 64 V N -1.241 118.719 119.914 0.077 0.000 2.446 64 V HA -0.097 4.023 4.120 -0.000 0.000 0.244 64 V C 2.318 178.418 176.094 0.011 0.000 1.039 64 V CA 2.618 64.942 62.300 0.039 0.000 1.045 64 V CB -0.456 31.388 31.823 0.035 0.000 0.681 64 V HN 0.810 nan 8.190 nan 0.000 0.459 65 H N -1.317 117.689 119.070 -0.107 0.000 2.388 65 H HA 0.109 4.665 4.556 -0.000 0.000 0.304 65 H C 1.627 176.708 175.328 -0.411 0.000 1.049 65 H CA 1.833 57.697 56.048 -0.305 0.000 1.371 65 H CB -0.024 29.454 29.762 -0.473 0.000 1.436 65 H HN 0.443 nan 8.280 nan 0.000 0.544 66 F N 0.837 120.754 119.950 -0.055 0.000 2.776 66 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 66 F C 0.574 176.345 175.800 -0.047 0.000 1.116 66 F CA 0.323 58.278 58.000 -0.076 0.000 1.375 66 F CB 0.101 39.100 39.000 -0.001 0.000 1.109 66 F HN 0.108 nan 8.300 nan 0.000 0.585 67 Q N 0.638 120.491 119.800 0.088 0.000 2.451 67 Q HA -0.171 4.169 4.340 -0.000 0.000 0.305 67 Q C -0.022 176.035 176.000 0.095 0.000 1.345 67 Q CA 0.310 56.149 55.803 0.061 0.000 0.854 67 Q CB -2.068 26.673 28.738 0.005 0.000 1.162 67 Q HN 0.372 nan 8.270 nan 0.000 0.440 68 V N -3.003 116.990 119.914 0.131 0.000 3.051 68 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 68 V C 0.986 177.139 176.094 0.099 0.000 1.083 68 V CA 0.321 62.692 62.300 0.117 0.000 1.104 68 V CB 1.212 33.107 31.823 0.121 0.000 1.027 68 V HN 0.209 nan 8.190 nan 0.000 0.483 69 D N 1.528 121.989 120.400 0.102 0.000 2.389 69 D HA 0.481 5.121 4.640 -0.000 0.000 0.206 69 D C 0.529 176.914 176.300 0.141 0.000 1.055 69 D CA 1.279 55.343 54.000 0.107 0.000 0.856 69 D CB 1.328 42.192 40.800 0.107 0.000 0.957 69 D HN 0.978 nan 8.370 nan 0.000 0.509 70 A N 0.241 123.152 122.820 0.152 0.000 2.601 70 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 70 A C -1.871 175.803 177.584 0.150 0.000 1.075 70 A CA -0.599 51.566 52.037 0.214 0.000 0.671 70 A CB 0.955 20.159 19.000 0.340 0.000 1.277 70 A HN 0.032 nan 8.150 nan 0.000 0.417 71 L N 0.500 121.823 121.223 0.166 0.000 2.388 71 L HA 0.711 5.051 4.340 -0.000 0.000 0.264 71 L C -1.071 175.831 176.870 0.055 0.000 0.998 71 L CA -0.465 54.430 54.840 0.092 0.000 0.817 71 L CB 2.169 44.280 42.059 0.086 0.000 1.338 71 L HN 0.631 nan 8.230 nan 0.000 0.414 72 I N 2.025 122.595 120.570 -0.000 0.000 2.533 72 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 72 I C -0.779 175.320 176.117 -0.029 0.000 1.056 72 I CA -0.423 60.849 61.300 -0.048 0.000 1.057 72 I CB 2.188 40.134 38.000 -0.091 0.000 1.240 72 I HN 0.613 nan 8.210 nan 0.000 0.423 73 N N 3.813 122.493 118.700 -0.033 0.000 2.372 73 N HA 0.454 5.194 4.740 -0.000 0.000 0.285 73 N C -1.367 174.127 175.510 -0.026 0.000 1.008 73 N CA -0.024 53.014 53.050 -0.019 0.000 0.880 73 N CB 2.068 40.548 38.487 -0.012 0.000 1.239 73 N HN 0.616 nan 8.380 nan 0.000 0.484 74 T N 1.658 116.203 114.554 -0.015 0.000 2.906 74 T HA 0.833 5.182 4.350 -0.000 0.000 0.295 74 T C -0.174 174.532 174.700 0.009 0.000 1.075 74 T CA 0.166 62.258 62.100 -0.013 0.000 1.005 74 T CB 1.503 70.359 68.868 -0.020 0.000 1.136 74 T HN 0.826 nan 8.240 nan 0.000 0.498 75 G N 1.584 110.393 108.800 0.015 0.000 2.368 75 G HA2 0.400 4.360 3.960 -0.000 0.000 0.269 75 G HA3 0.400 4.360 3.960 -0.000 0.000 0.269 75 G C -0.826 174.105 174.900 0.053 0.000 1.291 75 G CA 0.020 45.144 45.100 0.039 0.000 0.903 75 G HN 1.401 nan 8.290 nan 0.000 0.483 76 S N -0.689 115.069 115.700 0.097 0.000 2.638 76 S HA 0.985 5.455 4.470 -0.000 0.000 0.298 76 S C 0.052 174.749 174.600 0.162 0.000 1.111 76 S CA 0.566 58.841 58.200 0.125 0.000 1.027 76 S CB 1.833 65.121 63.200 0.145 0.000 1.064 76 S HN 2.446 nan 8.310 nan 0.000 0.525 77 A N 0.751 123.658 122.820 0.145 0.000 2.588 77 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 77 A C -0.144 177.502 177.584 0.103 0.000 1.136 77 A CA -0.592 51.514 52.037 0.116 0.000 0.681 77 A CB 0.810 19.850 19.000 0.067 0.000 1.282 77 A HN 1.467 nan 8.150 nan 0.000 0.421 78 G N -0.142 108.679 108.800 0.035 0.000 2.343 78 G HA2 0.663 4.623 3.960 -0.000 0.000 0.319 78 G HA3 0.663 4.623 3.960 -0.000 0.000 0.319 78 G C 0.028 174.923 174.900 -0.009 0.000 1.126 78 G CA 0.334 45.438 45.100 0.006 0.000 0.889 78 G HN 1.577 nan 8.290 nan 0.000 0.457 79 A N 1.741 124.559 122.820 -0.004 0.000 2.362 79 A HA 0.500 4.820 4.320 -0.000 0.000 0.276 79 A C 1.138 178.693 177.584 -0.047 0.000 1.153 79 A CA 0.028 52.047 52.037 -0.031 0.000 0.813 79 A CB 0.843 19.822 19.000 -0.034 0.000 1.081 79 A HN 1.624 nan 8.150 nan 0.000 0.507 80 V N -0.488 119.392 119.914 -0.056 0.000 3.548 80 V HA 0.580 4.700 4.120 -0.000 0.000 0.279 80 V C 0.798 176.858 176.094 -0.057 0.000 1.446 80 V CA 0.622 62.891 62.300 -0.053 0.000 1.023 80 V CB -0.887 30.909 31.823 -0.045 0.000 0.820 80 V HN 1.094 nan 8.190 nan 0.000 0.438 81 A N 0.533 123.305 122.820 -0.080 0.000 2.282 81 A HA 0.639 4.959 4.320 -0.000 0.000 0.319 81 A C 0.080 177.602 177.584 -0.103 0.000 1.121 81 A CA -0.566 51.419 52.037 -0.086 0.000 0.836 81 A CB 0.300 19.238 19.000 -0.103 0.000 1.146 81 A HN 0.522 nan 8.150 nan 0.000 0.494 82 E N -0.146 120.004 120.200 -0.082 0.000 2.452 82 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 82 E C 1.143 177.682 176.600 -0.103 0.000 0.987 82 E CA 1.202 57.557 56.400 -0.075 0.000 0.926 82 E CB 0.202 29.870 29.700 -0.052 0.000 0.934 82 E HN 1.310 nan 8.360 nan 0.000 0.452 83 G N 3.190 111.941 108.800 -0.081 0.000 2.184 83 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 83 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 83 G C 0.260 175.093 174.900 -0.112 0.000 0.975 83 G CA -0.028 45.034 45.100 -0.063 0.000 0.642 83 G HN 0.517 nan 8.290 nan 0.000 0.536 84 I N 1.734 122.179 120.570 -0.209 0.000 2.307 84 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 84 I C 0.818 176.882 176.117 -0.087 0.000 1.021 84 I CA -0.301 60.843 61.300 -0.260 0.000 1.224 84 I CB 1.290 39.066 38.000 -0.374 0.000 1.376 84 I HN 0.269 nan 8.210 nan 0.000 0.470 85 A N 6.451 129.266 122.820 -0.008 0.000 2.302 85 A HA 0.561 4.881 4.320 -0.000 0.000 0.285 85 A C 0.018 177.591 177.584 -0.019 0.000 1.105 85 A CA -0.451 51.577 52.037 -0.015 0.000 0.816 85 A CB 0.862 19.860 19.000 -0.003 0.000 1.067 85 A HN 0.459 nan 8.150 nan 0.000 0.489 86 V N 1.412 121.297 119.914 -0.047 0.000 2.599 86 V HA 0.397 4.517 4.120 -0.000 0.000 0.300 86 V C 1.586 177.622 176.094 -0.096 0.000 1.034 86 V CA 1.989 64.253 62.300 -0.059 0.000 1.115 86 V CB 0.248 32.022 31.823 -0.082 0.000 0.934 86 V HN 1.913 nan 8.190 nan 0.000 0.485 87 G N 3.768 112.520 108.800 -0.080 0.000 2.234 87 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.235 87 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.235 87 G C -0.023 174.867 174.900 -0.017 0.000 0.997 87 G CA 0.048 45.096 45.100 -0.086 0.000 0.623 87 G HN 0.665 nan 8.290 nan 0.000 0.514 88 D N 0.058 120.478 120.400 0.033 0.000 2.360 88 D HA 0.536 5.175 4.640 -0.000 0.000 0.242 88 D C 0.504 176.876 176.300 0.121 0.000 1.184 88 D CA -0.040 54.024 54.000 0.107 0.000 0.930 88 D CB 1.690 42.629 40.800 0.231 0.000 1.161 88 D HN 0.180 nan 8.370 nan 0.000 0.447 89 V N 1.233 121.246 119.914 0.166 0.000 2.547 89 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 89 V C -0.107 176.134 176.094 0.245 0.000 1.040 89 V CA -0.652 61.740 62.300 0.154 0.000 0.913 89 V CB 2.025 33.911 31.823 0.105 0.000 0.992 89 V HN 0.217 nan 8.190 nan 0.000 0.449 90 V N 5.497 125.517 119.914 0.177 0.000 2.487 90 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 90 V C -0.498 175.676 176.094 0.132 0.000 1.028 90 V CA -0.602 61.814 62.300 0.194 0.000 0.860 90 V CB 1.895 33.793 31.823 0.124 0.000 0.991 90 V HN 0.558 nan 8.190 nan 0.000 0.427 91 I N 3.927 124.599 120.570 0.170 0.000 2.321 91 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 91 I C 0.713 176.877 176.117 0.079 0.000 0.998 91 I CA -0.387 60.964 61.300 0.084 0.000 1.227 91 I CB 1.485 39.535 38.000 0.083 0.000 1.368 91 I HN 0.711 nan 8.210 nan 0.000 0.466 92 A N 5.606 128.447 122.820 0.034 0.000 2.437 92 A HA 0.232 4.551 4.320 -0.000 0.000 0.303 92 A C 0.986 178.582 177.584 0.021 0.000 1.324 92 A CA -0.490 51.563 52.037 0.027 0.000 0.983 92 A CB -0.331 18.676 19.000 0.011 0.000 1.142 92 A HN 0.733 nan 8.150 nan 0.000 0.541 93 D N 1.941 122.355 120.400 0.023 0.000 2.347 93 D HA 0.013 4.653 4.640 -0.000 0.000 0.213 93 D C 0.152 176.442 176.300 -0.016 0.000 0.985 93 D CA 0.970 54.976 54.000 0.009 0.000 0.879 93 D CB 0.305 41.113 40.800 0.013 0.000 0.919 93 D HN 0.251 nan 8.370 nan 0.000 0.526 94 K N -0.162 120.226 120.400 -0.020 0.000 2.527 94 K HA 0.522 4.842 4.320 -0.000 0.000 0.260 94 K C -1.144 175.472 176.600 0.028 0.000 0.937 94 K CA -0.651 55.626 56.287 -0.017 0.000 0.826 94 K CB 2.545 34.955 32.500 -0.150 0.000 1.359 94 K HN -0.024 nan 8.250 nan 0.000 0.434 95 L N 0.832 122.111 121.223 0.094 0.000 2.422 95 L HA 0.863 5.203 4.340 -0.000 0.000 0.264 95 L C -0.723 176.187 176.870 0.067 0.000 0.984 95 L CA -0.689 54.181 54.840 0.050 0.000 0.819 95 L CB 2.239 44.307 42.059 0.015 0.000 1.330 95 L HN 0.835 nan 8.230 nan 0.000 0.410 96 A N 0.928 123.664 122.820 -0.139 0.000 2.606 96 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 96 A C -2.015 175.345 177.584 -0.374 0.000 1.082 96 A CA -0.516 51.341 52.037 -0.299 0.000 0.685 96 A CB 0.974 19.667 19.000 -0.512 0.000 1.284 96 A HN 0.428 nan 8.150 nan 0.000 0.408 97 Y N 1.056 121.273 120.300 -0.140 0.000 2.304 97 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 97 Y C 1.512 177.378 175.900 -0.058 0.000 1.123 97 Y CA 0.691 58.702 58.100 -0.149 0.000 1.218 97 Y CB 0.934 39.316 38.460 -0.130 0.000 1.207 97 Y HN 0.907 nan 8.280 nan 0.000 0.495 98 H N -1.668 117.538 119.070 0.227 0.000 2.551 98 H HA 0.148 4.704 4.556 -0.000 0.000 0.271 98 H C 0.014 175.548 175.328 0.343 0.000 0.984 98 H CA 0.432 56.707 56.048 0.378 0.000 1.164 98 H CB 0.108 30.057 29.762 0.312 0.000 1.437 98 H HN 0.523 nan 8.280 nan 0.000 0.550 99 D N 0.320 120.750 120.400 0.051 0.000 2.501 99 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 99 D C -0.473 175.759 176.300 -0.113 0.000 1.202 99 D CA -0.382 53.651 54.000 0.055 0.000 0.829 99 D CB -0.279 40.492 40.800 -0.048 0.000 1.023 99 D HN 0.193 nan 8.370 nan 0.000 0.499 100 V N 0.944 120.698 119.914 -0.267 0.000 2.398 100 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 100 V C -0.718 175.031 176.094 -0.575 0.000 1.026 100 V CA -0.618 61.467 62.300 -0.359 0.000 0.868 100 V CB 1.806 33.448 31.823 -0.301 0.000 0.982 100 V HN 0.085 nan 8.190 nan 0.000 0.443 101 D N 4.043 124.244 120.400 -0.332 0.000 2.421 101 D HA 0.352 4.992 4.640 -0.000 0.000 0.254 101 D C -0.411 175.848 176.300 -0.068 0.000 1.238 101 D CA -0.181 53.674 54.000 -0.240 0.000 0.919 101 D CB 1.908 42.691 40.800 -0.028 0.000 1.152 101 D HN 0.251 nan 8.370 nan 0.000 0.552 102 V N 3.466 123.364 119.914 -0.027 0.000 2.915 102 V HA 0.042 4.162 4.120 -0.000 0.000 0.364 102 V C 2.035 178.295 176.094 0.277 0.000 1.354 102 V CA 0.391 62.772 62.300 0.136 0.000 1.213 102 V CB 0.154 32.003 31.823 0.043 0.000 1.268 102 V HN 0.678 nan 8.190 nan 0.000 0.557 103 T N -1.619 113.033 114.554 0.163 0.000 3.007 103 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 103 T C 1.940 176.701 174.700 0.102 0.000 1.107 103 T CA 1.371 63.566 62.100 0.158 0.000 1.118 103 T CB -0.056 68.895 68.868 0.139 0.000 0.889 103 T HN 0.496 nan 8.240 nan 0.000 0.506 104 A N 0.739 123.594 122.820 0.059 0.000 2.024 104 A HA 0.146 4.465 4.320 -0.000 0.000 0.220 104 A C 1.568 178.979 177.584 -0.289 0.000 1.164 104 A CA 0.854 52.809 52.037 -0.137 0.000 0.643 104 A CB -0.909 17.952 19.000 -0.233 0.000 0.806 104 A HN 0.600 nan 8.150 nan 0.000 0.451 105 F N -1.388 118.603 119.950 0.068 0.000 2.664 105 F HA 0.396 4.923 4.527 -0.000 0.000 0.303 105 F C 1.746 177.463 175.800 -0.138 0.000 1.092 105 F CA 0.578 58.578 58.000 -0.000 0.000 1.305 105 F CB 0.483 39.528 39.000 0.074 0.000 1.054 105 F HN 0.340 nan 8.300 nan 0.000 0.565 106 G N -1.057 107.763 108.800 0.033 0.000 2.194 106 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 106 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 106 G C 0.147 175.012 174.900 -0.058 0.000 0.987 106 G CA -0.585 44.485 45.100 -0.049 0.000 0.635 106 G HN 0.221 nan 8.290 nan 0.000 0.520 107 Y N 1.347 121.693 120.300 0.077 0.000 2.511 107 Y HA 0.465 5.014 4.550 -0.000 0.000 0.347 107 Y C 1.286 177.201 175.900 0.024 0.000 1.257 107 Y CA 0.380 58.504 58.100 0.039 0.000 1.469 107 Y CB 0.494 38.972 38.460 0.030 0.000 1.353 107 Y HN 0.483 nan 8.280 nan 0.000 0.617 108 A N 2.160 125.091 122.820 0.185 0.000 2.386 108 A HA 0.134 4.454 4.320 -0.000 0.000 0.248 108 A C -0.900 176.737 177.584 0.088 0.000 1.082 108 A CA -0.475 51.627 52.037 0.109 0.000 0.789 108 A CB -0.318 18.718 19.000 0.060 0.000 1.025 108 A HN 0.706 nan 8.150 nan 0.000 0.490 109 Y N 0.963 121.258 120.300 -0.008 0.000 2.712 109 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 109 Y C 1.458 177.340 175.900 -0.030 0.000 1.225 109 Y CA 1.542 59.603 58.100 -0.065 0.000 1.499 109 Y CB 0.326 38.681 38.460 -0.175 0.000 1.288 109 Y HN 1.449 nan 8.280 nan 0.000 0.575 110 G N 3.622 112.019 108.800 -0.672 0.000 2.234 110 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.235 110 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.235 110 G C 0.201 175.079 174.900 -0.037 0.000 0.997 110 G CA 0.176 45.177 45.100 -0.164 0.000 0.623 110 G HN 0.765 nan 8.290 nan 0.000 0.514 111 Q N 0.856 120.606 119.800 -0.084 0.000 2.314 111 Q HA 0.608 4.948 4.340 -0.000 0.000 0.257 111 Q C 0.577 176.469 176.000 -0.180 0.000 0.975 111 Q CA -0.734 55.022 55.803 -0.078 0.000 0.933 111 Q CB 0.429 29.154 28.738 -0.022 0.000 1.195 111 Q HN 0.399 nan 8.270 nan 0.000 0.426 112 M N 3.695 123.237 119.600 -0.097 0.000 2.243 112 M HA 0.300 4.780 4.480 -0.000 0.000 0.341 112 M C -0.750 175.272 176.300 -0.464 0.000 1.130 112 M CA 0.056 55.235 55.300 -0.201 0.000 1.162 112 M CB 0.667 33.268 32.600 0.003 0.000 1.497 112 M HN 0.654 nan 8.290 nan 0.000 0.456 113 A N 4.561 127.013 122.820 -0.612 0.000 2.531 113 A HA 0.257 4.577 4.320 -0.000 0.000 0.236 113 A C 0.423 177.817 177.584 -0.316 0.000 1.062 113 A CA 0.570 52.122 52.037 -0.808 0.000 0.760 113 A CB -0.589 18.163 19.000 -0.414 0.000 0.995 113 A HN 1.207 nan 8.150 nan 0.000 0.501 114 Q N -0.457 119.274 119.800 -0.115 0.000 2.494 114 Q HA -0.219 4.121 4.340 -0.000 0.000 0.266 114 Q C -0.614 175.417 176.000 0.051 0.000 1.053 114 Q CA 1.698 57.525 55.803 0.040 0.000 1.029 114 Q CB -2.004 26.747 28.738 0.021 0.000 1.423 114 Q HN 0.766 nan 8.270 nan 0.000 0.516 115 Q N -0.162 119.649 119.800 0.018 0.000 2.456 115 Q HA 0.608 4.948 4.340 -0.000 0.000 0.284 115 Q C -2.714 173.254 176.000 -0.054 0.000 1.061 115 Q CA -1.861 53.976 55.803 0.056 0.000 0.799 115 Q CB 2.042 30.873 28.738 0.155 0.000 1.445 115 Q HN 0.080 nan 8.270 nan 0.000 0.411 116 P HA 0.102 nan 4.420 nan 0.000 0.276 116 P C 0.607 177.655 177.300 -0.421 0.000 1.244 116 P CA -0.422 62.500 63.100 -0.297 0.000 0.801 116 P CB 1.077 32.520 31.700 -0.427 0.000 1.006 117 L N 1.802 122.845 121.223 -0.301 0.000 2.056 117 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 117 L C 0.271 176.776 176.870 -0.609 0.000 1.078 117 L CA 1.740 56.347 54.840 -0.390 0.000 0.749 117 L CB -0.964 40.864 42.059 -0.384 0.000 0.901 117 L HN 0.251 nan 8.230 nan 0.000 0.433 118 Y N -1.359 118.749 120.300 -0.320 0.000 2.364 118 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 118 Y C -0.269 175.315 175.900 -0.526 0.000 0.975 118 Y CA -1.168 56.744 58.100 -0.314 0.000 1.089 118 Y CB 1.095 39.475 38.460 -0.134 0.000 1.192 118 Y HN -0.171 nan 8.280 nan 0.000 0.454 119 F N 1.116 121.074 119.950 0.013 0.000 2.457 119 F HA 0.599 5.126 4.527 -0.000 0.000 0.330 119 F C -0.028 175.743 175.800 -0.048 0.000 1.069 119 F CA -0.995 56.956 58.000 -0.081 0.000 1.009 119 F CB 1.534 40.460 39.000 -0.124 0.000 1.276 119 F HN 0.480 nan 8.300 nan 0.000 0.492 120 E N -0.834 119.443 120.200 0.129 0.000 2.383 120 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 120 E C -1.598 175.029 176.600 0.045 0.000 0.918 120 E CA -1.062 55.371 56.400 0.055 0.000 0.764 120 E CB 1.730 31.433 29.700 0.004 0.000 1.252 120 E HN 0.351 nan 8.360 nan 0.000 0.449 121 S N 1.069 116.787 115.700 0.030 0.000 2.572 121 S HA 0.003 4.473 4.470 -0.000 0.000 0.279 121 S C -0.286 174.320 174.600 0.011 0.000 1.341 121 S CA -0.188 58.033 58.200 0.035 0.000 1.043 121 S CB 0.530 63.747 63.200 0.028 0.000 0.887 121 S HN 0.674 nan 8.310 nan 0.000 0.516 122 D N 1.189 121.582 120.400 -0.011 0.000 2.531 122 D HA -0.011 4.629 4.640 -0.000 0.000 0.239 122 D C 0.997 177.231 176.300 -0.111 0.000 1.144 122 D CA 0.450 54.349 54.000 -0.168 0.000 0.869 122 D CB 0.559 41.015 40.800 -0.574 0.000 1.160 122 D HN 0.383 nan 8.370 nan 0.000 0.484 123 K N 1.553 121.895 120.400 -0.096 0.000 2.097 123 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 123 K C 2.083 178.677 176.600 -0.010 0.000 1.049 123 K CA 1.629 57.895 56.287 -0.036 0.000 0.933 123 K CB -0.171 32.312 32.500 -0.028 0.000 0.717 123 K HN 0.675 nan 8.250 nan 0.000 0.442 124 T N -0.885 113.633 114.554 -0.060 0.000 2.904 124 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 124 T C 1.738 176.574 174.700 0.226 0.000 1.059 124 T CA 0.676 62.800 62.100 0.039 0.000 1.137 124 T CB -0.258 68.614 68.868 0.007 0.000 0.879 124 T HN -0.073 nan 8.240 nan 0.000 0.467 125 F N 1.619 121.615 119.950 0.077 0.000 2.146 125 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 125 F C 2.713 178.489 175.800 -0.039 0.000 1.096 125 F CA -0.652 57.398 58.000 0.083 0.000 1.275 125 F CB -1.352 37.617 39.000 -0.052 0.000 1.008 125 F HN 0.053 nan 8.300 nan 0.000 0.480 126 V N 0.159 120.159 119.914 0.143 0.000 2.343 126 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 126 V C 2.645 178.777 176.094 0.063 0.000 1.051 126 V CA 1.696 64.023 62.300 0.045 0.000 1.036 126 V CB -1.392 30.456 31.823 0.042 0.000 0.654 126 V HN 0.329 nan 8.190 nan 0.000 0.451 127 A N -0.779 122.098 122.820 0.095 0.000 1.902 127 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 127 A C 2.176 179.821 177.584 0.102 0.000 1.181 127 A CA 1.956 54.047 52.037 0.091 0.000 0.623 127 A CB -0.452 18.599 19.000 0.084 0.000 0.818 127 A HN 0.630 nan 8.150 nan 0.000 0.443 128 Q N -0.970 118.929 119.800 0.164 0.000 2.079 128 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 128 Q C 2.079 178.179 176.000 0.166 0.000 0.974 128 Q CA 1.430 57.346 55.803 0.189 0.000 0.840 128 Q CB -0.241 28.683 28.738 0.310 0.000 0.898 128 Q HN 0.755 nan 8.270 nan 0.000 0.430 129 I N 0.589 121.245 120.570 0.144 0.000 2.546 129 I HA -0.275 3.895 4.170 -0.000 0.000 0.255 129 I C 2.058 178.048 176.117 -0.210 0.000 1.163 129 I CA 0.975 62.273 61.300 -0.003 0.000 1.457 129 I CB 0.105 37.966 38.000 -0.232 0.000 1.092 129 I HN 0.279 nan 8.210 nan 0.000 0.434 130 Q N 0.415 120.109 119.800 -0.177 0.000 2.084 130 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 130 Q C 2.279 178.213 176.000 -0.109 0.000 0.978 130 Q CA 2.094 57.757 55.803 -0.234 0.000 0.844 130 Q CB -0.264 28.522 28.738 0.081 0.000 0.898 130 Q HN 0.723 nan 8.270 nan 0.000 0.426 131 E N 0.579 120.767 120.200 -0.021 0.000 2.106 131 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 131 E C 1.881 178.468 176.600 -0.023 0.000 0.984 131 E CA 1.516 57.922 56.400 0.011 0.000 0.806 131 E CB -0.561 29.159 29.700 0.032 0.000 0.750 131 E HN 0.351 nan 8.360 nan 0.000 0.458 132 S N -0.232 115.436 115.700 -0.054 0.000 2.436 132 S HA 0.203 4.673 4.470 -0.000 0.000 0.228 132 S C 1.175 175.699 174.600 -0.127 0.000 1.014 132 S CA -0.059 58.104 58.200 -0.062 0.000 0.950 132 S CB -0.121 63.063 63.200 -0.027 0.000 0.784 132 S HN 0.436 nan 8.310 nan 0.000 0.504 139 N N 4.078 122.826 118.700 0.080 0.000 2.497 139 N HA 0.544 5.284 4.740 -0.000 0.000 0.268 139 N C -0.936 174.603 175.510 0.049 0.000 1.171 139 N CA 0.339 53.401 53.050 0.020 0.000 0.948 139 N CB 0.531 38.996 38.487 -0.037 0.000 1.069 139 N HN 0.579 nan 8.380 nan 0.000 0.460 140 W N 0.998 122.093 121.300 -0.341 0.000 3.062 140 W HA 0.519 5.179 4.660 -0.000 0.000 0.336 140 W C -1.436 174.708 176.519 -0.624 0.000 1.224 140 W CA -0.704 56.438 57.345 -0.337 0.000 1.159 140 W CB 0.458 29.831 29.460 -0.145 0.000 1.454 140 W HN 0.477 nan 8.180 nan 0.000 0.569 141 H N 1.064 120.193 119.070 0.100 0.000 2.928 141 H HA 0.668 5.224 4.556 -0.000 0.000 0.371 141 H C -1.293 174.110 175.328 0.125 0.000 1.186 141 H CA -0.924 55.076 56.048 -0.079 0.000 1.134 141 H CB 2.685 32.417 29.762 -0.049 0.000 1.824 141 H HN 0.349 nan 8.280 nan 0.000 0.554 142 L N 1.414 122.724 121.223 0.145 0.000 2.349 142 L HA 0.778 5.118 4.340 -0.000 0.000 0.278 142 L C 0.040 176.963 176.870 0.087 0.000 0.996 142 L CA 0.459 55.403 54.840 0.172 0.000 0.825 142 L CB 0.822 42.987 42.059 0.176 0.000 1.243 142 L HN 0.934 nan 8.230 nan 0.000 0.412 143 G N 3.370 112.213 108.800 0.073 0.000 2.356 143 G HA2 0.258 4.218 3.960 -0.000 0.000 0.281 143 G HA3 0.258 4.218 3.960 -0.000 0.000 0.281 143 G C -2.066 172.842 174.900 0.012 0.000 1.246 143 G CA -0.751 44.365 45.100 0.026 0.000 0.889 143 G HN 0.642 nan 8.290 nan 0.000 0.486 144 L N 0.886 122.107 121.223 -0.003 0.000 2.331 144 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 144 L C -0.230 176.639 176.870 -0.001 0.000 1.106 144 L CA -0.303 54.533 54.840 -0.007 0.000 0.824 144 L CB 0.384 42.446 42.059 0.004 0.000 1.142 144 L HN 0.383 nan 8.230 nan 0.000 0.443 145 I N 5.324 125.888 120.570 -0.009 0.000 2.378 145 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 145 I C -0.127 175.967 176.117 -0.039 0.000 0.992 145 I CA -0.683 60.612 61.300 -0.008 0.000 1.154 145 I CB 1.733 39.734 38.000 0.001 0.000 1.315 145 I HN 0.791 nan 8.210 nan 0.000 0.448 146 A N 4.720 127.531 122.820 -0.016 0.000 2.304 146 A HA 0.755 5.075 4.320 -0.000 0.000 0.323 146 A C -0.260 177.400 177.584 0.126 0.000 1.195 146 A CA -0.342 51.688 52.037 -0.012 0.000 0.826 146 A CB 0.872 19.892 19.000 0.033 0.000 1.184 146 A HN 0.648 nan 8.150 nan 0.000 0.496 147 T N 1.101 115.670 114.554 0.026 0.000 2.855 147 T HA 0.763 5.113 4.350 -0.000 0.000 0.281 147 T C 0.191 174.770 174.700 -0.203 0.000 1.007 147 T CA 0.032 62.138 62.100 0.010 0.000 1.009 147 T CB 1.779 70.633 68.868 -0.023 0.000 0.983 147 T HN 1.256 nan 8.240 nan 0.000 0.455 148 G N 0.587 109.252 108.800 -0.224 0.000 2.720 148 G HA2 0.458 4.418 3.960 -0.000 0.000 0.295 148 G HA3 0.458 4.418 3.960 -0.000 0.000 0.295 148 G C -1.326 173.536 174.900 -0.064 0.000 1.437 148 G CA -0.666 44.199 45.100 -0.393 0.000 0.886 148 G HN 0.494 nan 8.290 nan 0.000 0.509 149 D N 0.777 121.142 120.400 -0.057 0.000 2.801 149 D HA 0.473 5.113 4.640 -0.000 0.000 0.232 149 D C -0.079 176.251 176.300 0.049 0.000 1.128 149 D CA 0.592 54.592 54.000 -0.000 0.000 1.003 149 D CB 0.187 40.969 40.800 -0.030 0.000 1.110 149 D HN 0.219 nan 8.370 nan 0.000 0.477 150 S N 0.191 115.950 115.700 0.099 0.000 2.542 150 S HA 0.278 4.748 4.470 -0.000 0.000 0.276 150 S C -1.118 173.579 174.600 0.162 0.000 1.148 150 S CA -0.815 57.469 58.200 0.141 0.000 0.886 150 S CB 1.190 64.489 63.200 0.165 0.000 1.109 150 S HN 0.205 nan 8.310 nan 0.000 0.458 151 F N 3.397 123.361 119.950 0.023 0.000 2.404 151 F HA 0.549 5.076 4.527 -0.000 0.000 0.358 151 F C -0.233 175.577 175.800 0.015 0.000 1.120 151 F CA -0.450 57.544 58.000 -0.010 0.000 1.144 151 F CB 0.533 39.480 39.000 -0.088 0.000 1.133 151 F HN 0.305 nan 8.300 nan 0.000 0.495 152 V N 6.412 126.072 119.914 -0.424 0.000 2.455 152 V HA 0.489 4.609 4.120 -0.000 0.000 0.273 152 V C 0.349 176.299 176.094 -0.239 0.000 1.045 152 V CA 0.041 62.195 62.300 -0.244 0.000 0.976 152 V CB 0.511 32.194 31.823 -0.234 0.000 0.993 152 V HN 0.917 nan 8.190 nan 0.000 0.475 153 A N 4.204 127.019 122.820 -0.008 0.000 3.453 153 A HA 0.774 5.094 4.320 -0.000 0.000 0.262 153 A C 0.138 177.764 177.584 0.069 0.000 1.026 153 A CA 0.203 52.294 52.037 0.091 0.000 0.938 153 A CB 0.456 19.613 19.000 0.262 0.000 1.246 153 A HN 1.336 nan 8.150 nan 0.000 0.546 154 G N 0.106 108.921 108.800 0.026 0.000 2.443 154 G HA2 0.325 4.284 3.960 -0.000 0.000 0.303 154 G HA3 0.325 4.284 3.960 -0.000 0.000 0.303 154 G C -0.124 174.776 174.900 -0.001 0.000 1.613 154 G CA -0.587 44.527 45.100 0.023 0.000 0.879 154 G HN 0.038 nan 8.290 nan 0.000 0.632 155 N N 0.727 119.427 118.700 -0.000 0.000 2.223 155 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 155 N C 1.926 177.426 175.510 -0.017 0.000 1.016 155 N CA 1.698 54.741 53.050 -0.012 0.000 0.863 155 N CB 0.057 38.538 38.487 -0.010 0.000 0.983 155 N HN 0.792 nan 8.380 nan 0.000 0.429 156 D N 0.930 121.325 120.400 -0.009 0.000 2.117 156 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 156 D C 1.728 178.017 176.300 -0.017 0.000 0.987 156 D CA 1.174 55.167 54.000 -0.012 0.000 0.829 156 D CB -0.509 40.290 40.800 -0.002 0.000 0.961 156 D HN 0.242 nan 8.370 nan 0.000 0.460 157 K N 0.327 120.719 120.400 -0.014 0.000 2.097 157 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 157 K C 2.429 178.995 176.600 -0.056 0.000 1.050 157 K CA 0.630 56.902 56.287 -0.025 0.000 0.938 157 K CB -0.132 32.355 32.500 -0.022 0.000 0.718 157 K HN 0.120 nan 8.250 nan 0.000 0.442 158 I N 1.298 121.833 120.570 -0.057 0.000 2.163 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 158 I C 2.139 178.228 176.117 -0.046 0.000 1.085 158 I CA 1.179 62.441 61.300 -0.063 0.000 1.347 158 I CB -0.216 37.754 38.000 -0.051 0.000 1.044 158 I HN 0.226 nan 8.210 nan 0.000 0.408 159 E N 0.884 121.058 120.200 -0.042 0.000 2.106 159 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 159 E C 2.319 178.879 176.600 -0.067 0.000 0.984 159 E CA 1.308 57.679 56.400 -0.048 0.000 0.806 159 E CB -0.349 29.323 29.700 -0.046 0.000 0.750 159 E HN 0.491 nan 8.360 nan 0.000 0.458 160 A N 1.386 124.170 122.820 -0.061 0.000 1.883 160 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 160 A C 2.358 179.919 177.584 -0.038 0.000 1.186 160 A CA 1.418 53.410 52.037 -0.076 0.000 0.624 160 A CB -0.742 18.249 19.000 -0.014 0.000 0.822 160 A HN 0.194 nan 8.150 nan 0.000 0.444 161 I N -0.671 119.915 120.570 0.026 0.000 2.252 161 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 161 I C 2.373 178.591 176.117 0.169 0.000 1.102 161 I CA 1.561 62.946 61.300 0.141 0.000 1.385 161 I CB -0.264 37.719 38.000 -0.027 0.000 1.064 161 I HN 0.283 nan 8.210 nan 0.000 0.414 162 K N 0.606 121.040 120.400 0.057 0.000 2.211 162 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 162 K C 2.213 178.803 176.600 -0.017 0.000 1.050 162 K CA 1.600 57.919 56.287 0.053 0.000 0.945 162 K CB -0.166 32.340 32.500 0.010 0.000 0.732 162 K HN 0.407 nan 8.250 nan 0.000 0.451 163 S N 0.322 115.945 115.700 -0.127 0.000 2.423 163 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 163 S C 1.663 176.070 174.600 -0.322 0.000 1.014 163 S CA 0.731 58.784 58.200 -0.245 0.000 0.965 163 S CB -0.294 62.700 63.200 -0.344 0.000 0.785 163 S HN 0.324 nan 8.310 nan 0.000 0.495 164 H N -0.201 118.758 119.070 -0.186 0.000 2.451 164 H HA 0.328 4.884 4.556 -0.000 0.000 0.294 164 H C -0.420 174.530 175.328 -0.629 0.000 1.028 164 H CA 0.467 56.259 56.048 -0.426 0.000 1.349 164 H CB 0.041 29.537 29.762 -0.445 0.000 1.444 164 H HN 0.482 nan 8.280 nan 0.000 0.538 165 F N 2.046 122.118 119.950 0.202 0.000 2.564 165 F HA 0.274 4.800 4.527 -0.000 0.000 0.361 165 F C -1.692 174.166 175.800 0.097 0.000 1.161 165 F CA -2.319 55.786 58.000 0.175 0.000 1.198 165 F CB 1.559 40.687 39.000 0.214 0.000 1.424 165 F HN -0.073 nan 8.300 nan 0.000 0.517 166 P HA -0.182 nan 4.420 nan 0.000 0.219 166 P C 0.681 178.037 177.300 0.092 0.000 1.146 166 P CA 1.490 64.643 63.100 0.089 0.000 0.808 166 P CB 0.470 32.194 31.700 0.040 0.000 0.779 167 E N -0.233 120.044 120.200 0.128 0.000 2.465 167 E HA 0.060 4.409 4.350 -0.000 0.000 0.191 167 E C 0.635 177.283 176.600 0.079 0.000 1.053 167 E CA -0.488 55.962 56.400 0.082 0.000 0.869 167 E CB -0.369 29.371 29.700 0.066 0.000 0.977 167 E HN 0.097 nan 8.360 nan 0.000 0.483 168 V N 1.743 121.731 119.914 0.123 0.000 2.694 168 V HA -0.098 4.022 4.120 -0.000 0.000 0.306 168 V C 1.170 177.277 176.094 0.022 0.000 1.054 168 V CA 0.452 62.802 62.300 0.083 0.000 1.161 168 V CB 0.293 32.185 31.823 0.116 0.000 0.916 168 V HN 0.180 nan 8.190 nan 0.000 0.490 169 L N 5.860 127.083 121.223 -0.000 0.000 2.316 169 L HA 0.520 4.860 4.340 -0.000 0.000 0.207 169 L C 0.824 177.671 176.870 -0.039 0.000 1.070 169 L CA 0.863 55.680 54.840 -0.039 0.000 0.820 169 L CB -0.078 41.957 42.059 -0.041 0.000 0.992 169 L HN 0.777 nan 8.230 nan 0.000 0.466 170 A N 0.003 122.815 122.820 -0.013 0.000 2.594 170 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 170 A C -1.219 176.367 177.584 0.004 0.000 1.105 170 A CA -0.430 51.602 52.037 -0.009 0.000 0.694 170 A CB 1.887 20.890 19.000 0.006 0.000 1.291 170 A HN -0.101 nan 8.150 nan 0.000 0.410 171 V N -0.917 118.995 119.914 -0.003 0.000 2.735 171 V HA 1.018 5.137 4.120 -0.000 0.000 0.310 171 V C -0.841 175.264 176.094 0.019 0.000 1.061 171 V CA -0.476 61.835 62.300 0.019 0.000 0.913 171 V CB 1.154 32.958 31.823 -0.032 0.000 1.005 171 V HN 1.468 nan 8.190 nan 0.000 0.428 172 E N 3.738 123.977 120.200 0.065 0.000 2.435 172 E HA 0.495 4.845 4.350 -0.000 0.000 0.277 172 E C -0.515 176.134 176.600 0.081 0.000 1.106 172 E CA -0.778 55.658 56.400 0.060 0.000 0.868 172 E CB 1.251 30.992 29.700 0.067 0.000 1.454 172 E HN 0.457 nan 8.360 nan 0.000 0.452 173 M N -0.049 119.600 119.600 0.081 0.000 2.383 173 M HA 0.313 4.792 4.480 -0.000 0.000 0.247 173 M C -0.101 176.236 176.300 0.062 0.000 1.117 173 M CA 0.468 55.813 55.300 0.075 0.000 0.995 173 M CB 0.187 32.839 32.600 0.087 0.000 1.480 173 M HN 0.551 nan 8.290 nan 0.000 0.485 174 E N -0.751 119.479 120.200 0.050 0.000 2.555 174 E HA 0.177 4.527 4.350 -0.000 0.000 0.209 174 E C 1.850 178.448 176.600 -0.004 0.000 0.847 174 E CA 0.459 56.879 56.400 0.034 0.000 1.438 174 E CB -0.243 29.477 29.700 0.033 0.000 1.420 174 E HN 0.325 nan 8.360 nan 0.000 0.755 175 G N 1.594 110.384 108.800 -0.018 0.000 2.599 175 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 175 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 175 G C 1.628 176.443 174.900 -0.142 0.000 1.193 175 G CA 1.591 46.656 45.100 -0.058 0.000 0.778 175 G HN 0.373 nan 8.290 nan 0.000 0.589 176 A N 0.609 123.294 122.820 -0.225 0.000 2.015 176 A HA 0.397 4.717 4.320 -0.000 0.000 0.219 176 A C 2.741 180.011 177.584 -0.523 0.000 1.163 176 A CA 2.032 53.777 52.037 -0.487 0.000 0.646 176 A CB -0.513 17.975 19.000 -0.854 0.000 0.806 176 A HN 0.852 nan 8.150 nan 0.000 0.448 177 A N 0.209 122.931 122.820 -0.163 0.000 1.897 177 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 177 A C 1.959 179.470 177.584 -0.122 0.000 1.181 177 A CA 1.397 53.426 52.037 -0.013 0.000 0.620 177 A CB -0.421 18.633 19.000 0.090 0.000 0.821 177 A HN 0.375 nan 8.150 nan 0.000 0.443 178 I N 0.265 120.770 120.570 -0.108 0.000 2.208 178 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 178 I C 2.900 178.927 176.117 -0.151 0.000 1.097 178 I CA 1.593 62.838 61.300 -0.092 0.000 1.363 178 I CB -1.634 36.336 38.000 -0.050 0.000 1.051 178 I HN 0.364 nan 8.210 nan 0.000 0.413 179 A N 0.066 122.733 122.820 -0.255 0.000 1.930 179 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 179 A C 2.367 179.607 177.584 -0.573 0.000 1.175 179 A CA 1.628 53.475 52.037 -0.317 0.000 0.627 179 A CB -0.712 18.114 19.000 -0.289 0.000 0.815 179 A HN 0.537 nan 8.150 nan 0.000 0.443 180 Q N -0.430 118.788 119.800 -0.970 0.000 2.050 180 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 180 Q C 2.191 178.060 176.000 -0.218 0.000 0.980 180 Q CA 1.730 57.010 55.803 -0.871 0.000 0.840 180 Q CB -0.339 28.061 28.738 -0.563 0.000 0.898 180 Q HN 0.596 nan 8.270 nan 0.000 0.424 181 A N 0.725 123.456 122.820 -0.149 0.000 1.873 181 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 181 A C 2.298 179.877 177.584 -0.009 0.000 1.186 181 A CA 1.638 53.649 52.037 -0.044 0.000 0.616 181 A CB -1.015 17.971 19.000 -0.024 0.000 0.823 181 A HN 0.562 nan 8.150 nan 0.000 0.442 182 A N -0.878 121.934 122.820 -0.013 0.000 1.908 182 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 182 A C 2.067 179.700 177.584 0.082 0.000 1.181 182 A CA 2.260 54.319 52.037 0.037 0.000 0.627 182 A CB -0.923 18.102 19.000 0.042 0.000 0.818 182 A HN 0.750 nan 8.150 nan 0.000 0.445 183 H N 0.005 119.078 119.070 0.005 0.000 2.353 183 H HA 0.062 4.618 4.556 -0.000 0.000 0.300 183 H C 2.143 177.510 175.328 0.065 0.000 1.090 183 H CA 1.764 57.855 56.048 0.071 0.000 1.327 183 H CB -0.338 29.535 29.762 0.185 0.000 1.383 183 H HN 0.378 nan 8.280 nan 0.000 0.508 184 A N 0.351 123.162 122.820 -0.015 0.000 1.972 184 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 184 A C 2.073 179.616 177.584 -0.068 0.000 1.169 184 A CA 1.441 53.438 52.037 -0.067 0.000 0.635 184 A CB -0.540 18.462 19.000 0.004 0.000 0.810 184 A HN 0.472 nan 8.150 nan 0.000 0.446 185 L N -1.121 120.084 121.223 -0.029 0.000 2.653 185 L HA 0.134 4.474 4.340 -0.000 0.000 0.231 185 L C 0.589 177.453 176.870 -0.010 0.000 1.153 185 L CA 0.142 54.975 54.840 -0.011 0.000 0.933 185 L CB -0.518 41.550 42.059 0.016 0.000 1.175 185 L HN 0.509 nan 8.230 nan 0.000 0.473 186 N N 1.359 120.036 118.700 -0.038 0.000 2.738 186 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 186 N C -1.032 174.494 175.510 0.026 0.000 1.047 186 N CA 0.624 53.661 53.050 -0.022 0.000 0.707 186 N CB -1.181 37.290 38.487 -0.027 0.000 0.937 186 N HN 0.330 nan 8.380 nan 0.000 0.545 187 L N 0.245 121.499 121.223 0.052 0.000 2.386 187 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 187 L C -1.938 174.986 176.870 0.090 0.000 0.993 187 L CA -1.785 53.100 54.840 0.074 0.000 0.819 187 L CB 2.104 44.213 42.059 0.083 0.000 1.294 187 L HN 0.001 nan 8.230 nan 0.000 0.414 188 P HA 0.206 nan 4.420 nan 0.000 0.278 188 P C -1.103 176.313 177.300 0.193 0.000 1.238 188 P CA -0.232 62.898 63.100 0.049 0.000 0.794 188 P CB 2.458 34.071 31.700 -0.144 0.000 0.955 189 V N 3.780 123.798 119.914 0.174 0.000 3.007 189 V HA 0.580 4.700 4.120 -0.000 0.000 0.311 189 V C -1.459 174.769 176.094 0.224 0.000 1.120 189 V CA -1.046 61.375 62.300 0.201 0.000 0.980 189 V CB 2.302 34.178 31.823 0.089 0.000 1.033 189 V HN 0.430 nan 8.190 nan 0.000 0.429 190 L N 5.985 127.298 121.223 0.151 0.000 2.381 190 L HA 0.790 5.129 4.340 -0.000 0.000 0.274 190 L C -1.159 175.683 176.870 -0.047 0.000 0.988 190 L CA -0.104 54.755 54.840 0.031 0.000 0.824 190 L CB 1.964 43.921 42.059 -0.171 0.000 1.263 190 L HN 0.469 nan 8.230 nan 0.000 0.410 191 V N 6.700 126.589 119.914 -0.043 0.000 2.384 191 V HA 0.552 4.672 4.120 -0.000 0.000 0.287 191 V C -0.039 176.024 176.094 -0.051 0.000 1.020 191 V CA -0.315 61.961 62.300 -0.040 0.000 0.850 191 V CB 1.412 33.223 31.823 -0.020 0.000 0.987 191 V HN 0.639 nan 8.190 nan 0.000 0.436 192 I N 5.592 126.129 120.570 -0.055 0.000 2.608 192 I HA 0.717 4.887 4.170 -0.000 0.000 0.295 192 I C -0.297 175.811 176.117 -0.015 0.000 1.049 192 I CA -0.771 60.499 61.300 -0.050 0.000 1.063 192 I CB 2.163 40.109 38.000 -0.091 0.000 1.248 192 I HN 0.399 nan 8.210 nan 0.000 0.424 193 R N 3.263 123.769 120.500 0.009 0.000 2.740 193 R HA 0.828 5.168 4.340 -0.000 0.000 0.273 193 R C -1.402 174.919 176.300 0.036 0.000 0.998 193 R CA -1.057 55.059 56.100 0.026 0.000 0.900 193 R CB 2.304 32.629 30.300 0.042 0.000 1.223 193 R HN 0.739 nan 8.270 nan 0.000 0.466 194 A N 2.807 125.646 122.820 0.033 0.000 2.355 194 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 194 A C -0.346 177.267 177.584 0.048 0.000 1.117 194 A CA -0.727 51.329 52.037 0.032 0.000 0.785 194 A CB 1.099 20.099 19.000 -0.001 0.000 1.254 194 A HN 0.474 nan 8.150 nan 0.000 0.453 195 M N 2.588 122.217 119.600 0.048 0.000 2.162 195 M HA 0.192 4.671 4.480 -0.000 0.000 0.356 195 M C 1.036 177.381 176.300 0.075 0.000 1.303 195 M CA 0.063 55.400 55.300 0.061 0.000 1.116 195 M CB 0.464 33.088 32.600 0.040 0.000 1.632 195 M HN 0.872 nan 8.290 nan 0.000 0.469 196 S N 1.063 116.852 115.700 0.149 0.000 2.512 196 S HA 0.199 4.668 4.470 -0.000 0.000 0.216 196 S C 0.008 174.827 174.600 0.364 0.000 1.006 196 S CA 0.034 58.376 58.200 0.237 0.000 0.915 196 S CB -0.025 63.299 63.200 0.208 0.000 0.824 196 S HN 0.780 nan 8.310 nan 0.000 0.497 197 D N -0.720 119.844 120.400 0.273 0.000 2.779 197 D HA 0.300 4.940 4.640 -0.000 0.000 0.331 197 D C -0.809 175.559 176.300 0.114 0.000 1.331 197 D CA -0.882 53.278 54.000 0.268 0.000 0.866 197 D CB -0.125 40.913 40.800 0.397 0.000 1.409 197 D HN -0.155 nan 8.370 nan 0.000 0.486 198 N N -0.534 118.203 118.700 0.063 0.000 2.214 198 N HA 0.313 5.053 4.740 -0.000 0.000 0.214 198 N C 0.223 175.727 175.510 -0.010 0.000 1.132 198 N CA 0.667 53.716 53.050 -0.002 0.000 0.856 198 N CB 0.954 39.413 38.487 -0.046 0.000 1.020 198 N HN 0.697 nan 8.380 nan 0.000 0.509 199 A N 1.073 123.891 122.820 -0.004 0.000 2.816 199 A HA -0.281 4.039 4.320 -0.000 0.000 0.270 199 A C 0.608 178.174 177.584 -0.029 0.000 1.413 199 A CA 1.377 53.365 52.037 -0.081 0.000 0.866 199 A CB -2.322 16.600 19.000 -0.130 0.000 1.032 199 A HN 0.648 nan 8.150 nan 0.000 0.642 200 N N -2.009 116.708 118.700 0.029 0.000 2.620 200 N HA 0.569 5.309 4.740 -0.000 0.000 0.307 200 N C 1.110 176.672 175.510 0.087 0.000 1.316 200 N CA 0.855 53.928 53.050 0.039 0.000 0.931 200 N CB -0.430 38.071 38.487 0.024 0.000 1.116 200 N HN 0.943 nan 8.380 nan 0.000 0.573 201 H N -1.625 117.493 119.070 0.080 0.000 2.518 201 H HA 0.039 4.594 4.556 -0.000 0.000 0.289 201 H C 0.605 176.017 175.328 0.140 0.000 1.051 201 H CA 1.596 57.702 56.048 0.096 0.000 1.280 201 H CB -0.418 29.386 29.762 0.071 0.000 1.380 201 H HN 0.554 nan 8.280 nan 0.000 0.566 202 E N -0.291 120.023 120.200 0.189 0.000 2.501 202 E HA 0.312 4.661 4.350 -0.000 0.000 0.200 202 E C 2.203 179.031 176.600 0.380 0.000 1.016 202 E CA 0.558 57.130 56.400 0.286 0.000 0.921 202 E CB 0.133 30.089 29.700 0.427 0.000 1.034 202 E HN 0.735 nan 8.360 nan 0.000 0.468 203 A N 2.236 125.256 122.820 0.332 0.000 1.908 203 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 203 A C 2.012 179.910 177.584 0.522 0.000 1.181 203 A CA 1.997 54.289 52.037 0.425 0.000 0.627 203 A CB -0.840 18.367 19.000 0.344 0.000 0.818 203 A HN 0.463 nan 8.150 nan 0.000 0.445 204 N N -0.224 118.696 118.700 0.367 0.000 2.223 204 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 204 N C 1.417 176.995 175.510 0.114 0.000 1.016 204 N CA 1.560 54.672 53.050 0.103 0.000 0.863 204 N CB -0.292 38.138 38.487 -0.095 0.000 0.983 204 N HN 0.354 nan 8.380 nan 0.000 0.429 205 I N -0.018 120.593 120.570 0.069 0.000 2.202 205 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 205 I C 1.573 177.509 176.117 -0.303 0.000 1.091 205 I CA 1.161 62.371 61.300 -0.149 0.000 1.368 205 I CB -1.139 36.705 38.000 -0.259 0.000 1.058 205 I HN 0.112 nan 8.210 nan 0.000 0.410 206 F N 0.113 120.090 119.950 0.045 0.000 2.293 206 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 206 F C 2.429 178.255 175.800 0.044 0.000 1.089 206 F CA 0.875 58.854 58.000 -0.036 0.000 1.377 206 F CB -0.827 38.249 39.000 0.127 0.000 1.051 206 F HN -0.062 nan 8.300 nan 0.000 0.511 207 F N 1.500 121.574 119.950 0.206 0.000 2.095 207 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 207 F C 2.128 177.953 175.800 0.043 0.000 1.104 207 F CA 1.849 59.967 58.000 0.196 0.000 1.232 207 F CB -0.512 38.642 39.000 0.256 0.000 0.987 207 F HN -0.140 nan 8.300 nan 0.000 0.475 208 D N 0.279 120.749 120.400 0.116 0.000 2.149 208 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 208 D C 2.163 178.333 176.300 -0.217 0.000 0.990 208 D CA 1.345 55.314 54.000 -0.051 0.000 0.839 208 D CB -0.316 40.469 40.800 -0.024 0.000 0.948 208 D HN 0.413 nan 8.370 nan 0.000 0.460 209 E N -0.387 119.601 120.200 -0.354 0.000 2.107 209 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 209 E C 1.444 177.832 176.600 -0.352 0.000 0.982 209 E CA 0.584 56.679 56.400 -0.508 0.000 0.809 209 E CB -0.151 28.960 29.700 -0.981 0.000 0.756 209 E HN 0.357 nan 8.360 nan 0.000 0.459 210 F N -0.452 119.456 119.950 -0.070 0.000 2.678 210 F HA 0.173 4.700 4.527 -0.000 0.000 0.305 210 F C 1.717 177.418 175.800 -0.164 0.000 1.090 210 F CA -1.059 56.900 58.000 -0.068 0.000 1.272 210 F CB -0.334 38.680 39.000 0.023 0.000 1.060 210 F HN -0.072 nan 8.300 nan 0.000 0.576 211 I N 0.870 121.326 120.570 -0.191 0.000 2.208 211 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 211 I C 2.091 178.122 176.117 -0.144 0.000 1.097 211 I CA 1.830 62.918 61.300 -0.354 0.000 1.363 211 I CB -0.383 37.172 38.000 -0.740 0.000 1.051 211 I HN 0.112 nan 8.210 nan 0.000 0.413 212 I N 0.122 120.643 120.570 -0.082 0.000 2.179 212 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 212 I C 2.452 178.550 176.117 -0.031 0.000 1.088 212 I CA 1.614 62.890 61.300 -0.039 0.000 1.357 212 I CB -0.457 37.534 38.000 -0.016 0.000 1.051 212 I HN 0.282 nan 8.210 nan 0.000 0.409 213 E N 1.448 121.646 120.200 -0.002 0.000 2.051 213 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 213 E C 2.111 178.676 176.600 -0.059 0.000 0.991 213 E CA 1.859 58.239 56.400 -0.032 0.000 0.799 213 E CB -0.206 29.486 29.700 -0.013 0.000 0.748 213 E HN 0.411 nan 8.360 nan 0.000 0.449 214 A N 0.169 122.969 122.820 -0.033 0.000 1.902 214 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 214 A C 2.490 180.047 177.584 -0.045 0.000 1.181 214 A CA 1.834 53.852 52.037 -0.032 0.000 0.623 214 A CB -1.385 17.619 19.000 0.007 0.000 0.818 214 A HN 0.426 nan 8.150 nan 0.000 0.443 215 G N -0.598 108.173 108.800 -0.048 0.000 2.440 215 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.218 215 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.218 215 G C 1.754 176.605 174.900 -0.082 0.000 1.154 215 G CA 1.120 46.196 45.100 -0.040 0.000 0.767 215 G HN 0.577 nan 8.290 nan 0.000 0.552 216 R N 0.221 120.638 120.500 -0.139 0.000 2.075 216 R HA 0.025 4.364 4.340 -0.000 0.000 0.232 216 R C 2.753 178.850 176.300 -0.339 0.000 1.126 216 R CA 1.048 56.955 56.100 -0.323 0.000 0.963 216 R CB -0.235 29.836 30.300 -0.382 0.000 0.858 216 R HN 0.269 nan 8.270 nan 0.000 0.435 217 R N -0.420 119.955 120.500 -0.209 0.000 2.081 217 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 217 R C 2.537 178.762 176.300 -0.126 0.000 1.131 217 R CA 1.681 57.684 56.100 -0.162 0.000 0.960 217 R CB -0.376 29.863 30.300 -0.101 0.000 0.856 217 R HN 0.175 nan 8.270 nan 0.000 0.436 218 S N 0.268 115.912 115.700 -0.093 0.000 2.368 218 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 218 S C 2.029 176.586 174.600 -0.071 0.000 1.029 218 S CA 1.140 59.302 58.200 -0.064 0.000 0.988 218 S CB -0.089 63.090 63.200 -0.034 0.000 0.838 218 S HN 0.447 nan 8.310 nan 0.000 0.462 219 A N 0.757 123.530 122.820 -0.078 0.000 1.933 219 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 219 A C 2.093 179.658 177.584 -0.031 0.000 1.175 219 A CA 1.558 53.580 52.037 -0.025 0.000 0.628 219 A CB -0.668 18.366 19.000 0.056 0.000 0.814 219 A HN 0.698 nan 8.150 nan 0.000 0.444 220 Q N -0.627 119.094 119.800 -0.132 0.000 2.119 220 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 220 Q C 2.089 178.049 176.000 -0.066 0.000 0.972 220 Q CA 1.471 57.215 55.803 -0.099 0.000 0.847 220 Q CB -0.281 28.351 28.738 -0.176 0.000 0.903 220 Q HN 0.495 nan 8.270 nan 0.000 0.433 221 V N 1.231 121.096 119.914 -0.082 0.000 2.358 221 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 221 V C 2.145 178.211 176.094 -0.046 0.000 1.047 221 V CA 1.433 63.681 62.300 -0.087 0.000 1.035 221 V CB -0.468 31.284 31.823 -0.118 0.000 0.658 221 V HN 0.388 nan 8.190 nan 0.000 0.452 222 L N -0.679 120.522 121.223 -0.037 0.000 2.042 222 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 222 L C 2.323 179.225 176.870 0.053 0.000 1.076 222 L CA 1.723 56.568 54.840 0.008 0.000 0.749 222 L CB -0.157 41.894 42.059 -0.014 0.000 0.893 222 L HN 0.257 nan 8.230 nan 0.000 0.432 223 L N -0.422 120.805 121.223 0.006 0.000 2.046 223 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 223 L C 2.841 179.706 176.870 -0.010 0.000 1.077 223 L CA 1.107 55.937 54.840 -0.016 0.000 0.747 223 L CB -0.807 41.214 42.059 -0.064 0.000 0.896 223 L HN 0.353 nan 8.230 nan 0.000 0.432 224 A N -0.141 122.676 122.820 -0.005 0.000 1.933 224 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 224 A C 2.163 179.752 177.584 0.008 0.000 1.175 224 A CA 1.583 53.614 52.037 -0.011 0.000 0.628 224 A CB -0.799 18.184 19.000 -0.029 0.000 0.814 224 A HN 0.427 nan 8.150 nan 0.000 0.444 225 F N 0.641 120.517 119.950 -0.123 0.000 2.134 225 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 225 F C 1.832 177.549 175.800 -0.138 0.000 1.097 225 F CA 1.623 59.538 58.000 -0.143 0.000 1.264 225 F CB -0.321 38.569 39.000 -0.183 0.000 1.001 225 F HN 0.133 nan 8.300 nan 0.000 0.479 226 L N 0.126 121.190 121.223 -0.266 0.000 2.141 226 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 226 L C 2.380 179.177 176.870 -0.122 0.000 1.094 226 L CA 1.348 55.971 54.840 -0.361 0.000 0.763 226 L CB -0.694 41.271 42.059 -0.157 0.000 0.908 226 L HN 0.097 nan 8.230 nan 0.000 0.437 227 K N 0.120 120.474 120.400 -0.077 0.000 2.147 227 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 227 K C 2.027 178.592 176.600 -0.058 0.000 1.049 227 K CA 1.351 57.616 56.287 -0.036 0.000 0.936 227 K CB -0.122 32.360 32.500 -0.030 0.000 0.722 227 K HN 0.290 nan 8.250 nan 0.000 0.446 228 A N 0.687 123.435 122.820 -0.119 0.000 2.147 228 A HA 0.085 4.405 4.320 -0.000 0.000 0.211 228 A C 0.979 178.470 177.584 -0.156 0.000 1.160 228 A CA -0.128 51.841 52.037 -0.114 0.000 0.781 228 A CB 0.003 18.948 19.000 -0.092 0.000 0.842 228 A HN 0.148 nan 8.150 nan 0.000 0.475 229 L N 0.000 121.048 121.223 -0.292 0.000 2.949 229 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 229 L CA 0.000 54.663 54.840 -0.295 0.000 0.813 229 L CB 0.000 41.612 42.059 -0.745 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502