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 1qnt_1_A DATA FIRST_RESID 6 DATA SEQUENCE EMKRTTLDSP LGKLELSGCE QGLHEIKLLG KXXXXXDAVE VPAPAAVLGG DATA SEQUENCE PEPLMQCTAW LNAYFHQPEA IEEFPVPALH HPVFQQESFT RQVLWKLLKV DATA SEQUENCE VKFGEVISYQ QLAALAGNPK AARAVGGAMR GNPVPILIPC HRVVCSSGAV DATA SEQUENCE GNYSGGLAVK EWLLAHEGHR L 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.588 176.600 -0.021 0.000 1.382 6 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 6 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 7 M N 2.817 122.401 119.600 -0.026 0.000 2.188 7 M HA 0.256 4.736 4.480 -0.001 0.000 0.354 7 M C -1.117 175.181 176.300 -0.003 0.000 1.342 7 M CA 0.205 55.490 55.300 -0.024 0.000 1.117 7 M CB 0.728 33.293 32.600 -0.058 0.000 1.670 7 M HN -0.224 nan 8.290 nan 0.000 0.466 8 K N 5.252 125.660 120.400 0.013 0.000 2.267 8 K HA 0.667 4.986 4.320 -0.001 0.000 0.246 8 K C -0.832 175.789 176.600 0.036 0.000 0.954 8 K CA -0.570 55.730 56.287 0.022 0.000 0.824 8 K CB 2.023 34.537 32.500 0.023 0.000 1.167 8 K HN 0.721 nan 8.250 nan 0.000 0.431 9 R N -0.110 120.410 120.500 0.034 0.000 2.808 9 R HA 0.626 4.965 4.340 -0.001 0.000 0.272 9 R C -0.579 175.745 176.300 0.039 0.000 0.995 9 R CA -0.822 55.303 56.100 0.043 0.000 0.917 9 R CB 2.269 32.593 30.300 0.040 0.000 1.217 9 R HN 0.656 nan 8.270 nan 0.000 0.471 10 T N 0.085 114.666 114.554 0.044 0.000 2.802 10 T HA 0.426 4.776 4.350 -0.001 0.000 0.311 10 T C -1.298 173.427 174.700 0.043 0.000 1.405 10 T CA -0.501 61.623 62.100 0.041 0.000 1.016 10 T CB 1.817 70.712 68.868 0.044 0.000 1.352 10 T HN 0.723 nan 8.240 nan 0.000 0.498 11 T N 0.929 115.505 114.554 0.036 0.000 2.932 11 T HA 0.840 5.189 4.350 -0.001 0.000 0.289 11 T C -1.198 173.524 174.700 0.036 0.000 1.039 11 T CA -0.885 61.235 62.100 0.033 0.000 1.024 11 T CB 1.677 70.557 68.868 0.020 0.000 1.090 11 T HN 0.577 nan 8.240 nan 0.000 0.496 12 L N 1.327 122.571 121.223 0.036 0.000 2.516 12 L HA 0.508 4.847 4.340 -0.001 0.000 0.267 12 L C -1.491 175.385 176.870 0.010 0.000 0.957 12 L CA -0.412 54.451 54.840 0.039 0.000 0.860 12 L CB 1.950 44.055 42.059 0.077 0.000 1.265 12 L HN 0.697 nan 8.230 nan 0.000 0.403 13 D N 2.466 122.859 120.400 -0.011 0.000 2.341 13 D HA 0.625 5.264 4.640 -0.001 0.000 0.245 13 D C -0.180 176.062 176.300 -0.096 0.000 1.106 13 D CA 0.480 54.448 54.000 -0.053 0.000 0.905 13 D CB 1.609 42.380 40.800 -0.049 0.000 1.202 13 D HN 0.693 nan 8.370 nan 0.000 0.426 14 S N 0.205 115.783 115.700 -0.203 0.000 2.672 14 S HA 0.456 4.925 4.470 -0.001 0.000 0.271 14 S C -2.621 171.677 174.600 -0.503 0.000 1.171 14 S CA -1.006 56.932 58.200 -0.437 0.000 0.817 14 S CB 1.858 64.647 63.200 -0.685 0.000 1.150 14 S HN -0.016 nan 8.310 nan 0.000 0.478 15 P HA 0.212 nan 4.420 nan 0.000 0.230 15 P C 0.597 177.459 177.300 -0.730 0.000 1.158 15 P CA 0.733 63.457 63.100 -0.626 0.000 0.769 15 P CB -0.055 31.262 31.700 -0.638 0.000 0.807 16 L N -2.452 118.353 121.223 -0.696 0.000 2.769 16 L HA 0.397 4.736 4.340 -0.001 0.000 0.240 16 L C 1.025 177.729 176.870 -0.278 0.000 1.163 16 L CA -0.213 54.332 54.840 -0.491 0.000 0.962 16 L CB -0.468 41.384 42.059 -0.346 0.000 1.258 16 L HN 0.060 nan 8.230 nan 0.000 0.513 17 G N 0.650 109.295 108.800 -0.259 0.000 2.631 17 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.504 17 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.504 17 G C -0.597 174.229 174.900 -0.123 0.000 1.306 17 G CA -0.823 44.183 45.100 -0.156 0.000 0.897 17 G HN 0.066 nan 8.290 nan 0.000 0.520 18 K N -0.268 120.086 120.400 -0.075 0.000 2.401 18 K HA 0.454 4.773 4.320 -0.001 0.000 0.278 18 K C 0.191 176.777 176.600 -0.024 0.000 1.018 18 K CA 0.012 56.272 56.287 -0.045 0.000 0.981 18 K CB 0.032 32.515 32.500 -0.029 0.000 0.933 18 K HN 0.421 nan 8.250 nan 0.000 0.477 19 L N 3.377 124.599 121.223 -0.001 0.000 2.329 19 L HA 0.375 4.715 4.340 -0.001 0.000 0.279 19 L C -0.185 176.707 176.870 0.037 0.000 1.014 19 L CA -0.656 54.201 54.840 0.028 0.000 0.814 19 L CB 1.752 43.850 42.059 0.066 0.000 1.257 19 L HN 0.648 nan 8.230 nan 0.000 0.424 20 E N 3.893 124.116 120.200 0.038 0.000 2.133 20 E HA 0.517 4.866 4.350 -0.001 0.000 0.274 20 E C -1.449 175.186 176.600 0.058 0.000 0.930 20 E CA -0.577 55.849 56.400 0.043 0.000 0.770 20 E CB 1.168 30.890 29.700 0.036 0.000 1.104 20 E HN 0.472 nan 8.360 nan 0.000 0.403 21 L N 3.421 124.683 121.223 0.066 0.000 2.317 21 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 21 L C -0.258 176.663 176.870 0.085 0.000 1.024 21 L CA -0.801 54.086 54.840 0.078 0.000 0.810 21 L CB 1.686 43.795 42.059 0.082 0.000 1.240 21 L HN 0.520 nan 8.230 nan 0.000 0.427 22 S N 0.954 116.721 115.700 0.111 0.000 2.541 22 S HA 0.991 5.460 4.470 -0.001 0.000 0.280 22 S C -0.476 174.222 174.600 0.165 0.000 1.112 22 S CA -0.462 57.814 58.200 0.126 0.000 0.925 22 S CB 2.496 65.785 63.200 0.149 0.000 1.067 22 S HN 0.995 nan 8.310 nan 0.000 0.479 23 G N -0.183 108.693 108.800 0.126 0.000 2.441 23 G HA2 0.611 4.570 3.960 -0.001 0.000 0.294 23 G HA3 0.611 4.570 3.960 -0.001 0.000 0.294 23 G C -0.687 174.256 174.900 0.072 0.000 1.393 23 G CA -0.077 45.106 45.100 0.138 0.000 0.796 23 G HN 1.845 nan 8.290 nan 0.000 0.494 24 C N -2.133 117.200 119.300 0.055 0.000 3.307 24 C HA 0.830 5.289 4.460 -0.001 0.000 0.350 24 C C 1.291 176.267 174.990 -0.024 0.000 1.549 24 C CA -0.467 58.549 59.018 -0.004 0.000 1.396 24 C CB 1.366 29.078 27.740 -0.048 0.000 1.970 24 C HN 0.709 nan 8.230 nan 0.000 0.441 25 E N 0.115 120.286 120.200 -0.049 0.000 2.204 25 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 25 E C 1.935 178.493 176.600 -0.069 0.000 0.990 25 E CA 1.548 57.921 56.400 -0.045 0.000 0.821 25 E CB -0.273 29.401 29.700 -0.043 0.000 0.750 25 E HN 0.722 nan 8.360 nan 0.000 0.477 26 Q N -0.303 119.403 119.800 -0.156 0.000 2.378 26 Q HA 0.140 4.479 4.340 -0.001 0.000 0.205 26 Q C 0.729 176.693 176.000 -0.061 0.000 0.954 26 Q CA 0.665 56.349 55.803 -0.198 0.000 0.901 26 Q CB 0.564 28.969 28.738 -0.554 0.000 0.981 26 Q HN 0.167 nan 8.270 nan 0.000 0.483 27 G N 0.319 109.123 108.800 0.006 0.000 2.353 27 G HA2 0.115 4.075 3.960 -0.001 0.000 0.308 27 G HA3 0.115 4.075 3.960 -0.001 0.000 0.308 27 G C -2.088 172.910 174.900 0.162 0.000 1.418 27 G CA -1.138 44.026 45.100 0.105 0.000 0.966 27 G HN 0.026 nan 8.290 nan 0.000 0.638 28 L N 0.458 121.763 121.223 0.137 0.000 2.455 28 L HA 0.610 4.949 4.340 -0.001 0.000 0.272 28 L C 1.297 178.316 176.870 0.249 0.000 1.174 28 L CA 0.319 55.249 54.840 0.149 0.000 0.869 28 L CB 0.870 42.970 42.059 0.068 0.000 1.130 28 L HN 0.823 nan 8.230 nan 0.000 0.474 29 H N 2.686 121.856 119.070 0.167 0.000 2.406 29 H HA 0.368 4.923 4.556 -0.001 0.000 0.304 29 H C -0.165 175.290 175.328 0.212 0.000 1.042 29 H CA 0.978 57.162 56.048 0.227 0.000 1.360 29 H CB 0.555 30.432 29.762 0.192 0.000 1.448 29 H HN 0.747 nan 8.280 nan 0.000 0.553 30 E N -0.208 120.081 120.200 0.149 0.000 2.375 30 E HA 0.332 4.682 4.350 -0.001 0.000 0.280 30 E C -1.684 174.949 176.600 0.056 0.000 0.972 30 E CA -0.628 55.797 56.400 0.042 0.000 0.782 30 E CB 1.673 31.409 29.700 0.059 0.000 1.229 30 E HN 0.213 nan 8.360 nan 0.000 0.439 31 I N 3.510 124.090 120.570 0.017 0.000 2.410 31 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 31 I C -0.526 175.602 176.117 0.017 0.000 1.009 31 I CA -0.632 60.685 61.300 0.028 0.000 1.111 31 I CB 1.644 39.654 38.000 0.017 0.000 1.262 31 I HN 0.267 nan 8.210 nan 0.000 0.443 32 K N 6.574 126.991 120.400 0.028 0.000 2.292 32 K HA 0.553 4.872 4.320 -0.001 0.000 0.257 32 K C -1.457 175.153 176.600 0.016 0.000 0.940 32 K CA -0.783 55.512 56.287 0.014 0.000 0.811 32 K CB 1.512 34.023 32.500 0.018 0.000 1.120 32 K HN 0.369 nan 8.250 nan 0.000 0.428 33 L N 5.567 126.793 121.223 0.005 0.000 2.278 33 L HA 0.165 4.504 4.340 -0.001 0.000 0.287 33 L C 0.650 177.515 176.870 -0.008 0.000 1.072 33 L CA 0.070 54.911 54.840 0.002 0.000 0.819 33 L CB 0.937 42.999 42.059 0.005 0.000 1.176 33 L HN 0.758 nan 8.230 nan 0.000 0.435 34 L N 2.548 123.764 121.223 -0.011 0.000 2.298 34 L HA 0.337 4.676 4.340 -0.001 0.000 0.209 34 L C 1.162 178.020 176.870 -0.019 0.000 1.084 34 L CA 0.409 55.242 54.840 -0.012 0.000 0.816 34 L CB -0.262 41.793 42.059 -0.008 0.000 0.967 34 L HN 0.689 nan 8.230 nan 0.000 0.460 35 G N -0.091 108.691 108.800 -0.030 0.000 2.845 35 G HA2 0.400 4.359 3.960 -0.001 0.000 0.282 35 G HA3 0.400 4.359 3.960 -0.001 0.000 0.282 35 G C -0.678 174.193 174.900 -0.047 0.000 1.546 35 G CA -0.349 44.731 45.100 -0.035 0.000 1.089 35 G HN -0.280 nan 8.290 nan 0.000 0.558 43 A N -0.450 122.305 122.820 -0.107 0.000 2.239 43 A HA 0.753 5.072 4.320 -0.001 0.000 0.303 43 A C -0.499 177.022 177.584 -0.106 0.000 1.114 43 A CA -0.561 51.388 52.037 -0.145 0.000 0.871 43 A CB 1.404 20.274 19.000 -0.218 0.000 1.201 43 A HN 0.775 nan 8.150 nan 0.000 0.506 44 V N -0.707 119.135 119.914 -0.120 0.000 2.924 44 V HA 0.352 4.471 4.120 -0.001 0.000 0.300 44 V C 0.367 176.428 176.094 -0.056 0.000 1.227 44 V CA 0.106 62.364 62.300 -0.070 0.000 0.954 44 V CB 2.009 33.795 31.823 -0.060 0.000 1.055 44 V HN 1.129 nan 8.190 nan 0.000 0.429 45 E N 4.159 124.359 120.200 -0.001 0.000 2.385 45 E HA 0.113 4.463 4.350 -0.001 0.000 0.194 45 E C 0.076 176.716 176.600 0.068 0.000 1.013 45 E CA 0.217 56.656 56.400 0.064 0.000 0.866 45 E CB 0.646 30.398 29.700 0.086 0.000 0.832 45 E HN 0.457 nan 8.360 nan 0.000 0.500 46 V N 3.776 123.686 119.914 -0.008 0.000 2.508 46 V HA 0.138 4.258 4.120 -0.001 0.000 0.281 46 V C -2.074 173.917 176.094 -0.172 0.000 1.041 46 V CA -1.495 60.761 62.300 -0.074 0.000 1.016 46 V CB 0.601 32.390 31.823 -0.056 0.000 0.984 46 V HN 0.130 nan 8.190 nan 0.000 0.478 47 P HA 0.245 nan 4.420 nan 0.000 0.261 47 P C -0.498 176.673 177.300 -0.215 0.000 1.183 47 P CA 0.471 63.213 63.100 -0.597 0.000 0.761 47 P CB 0.492 31.790 31.700 -0.669 0.000 0.785 48 A N 4.966 127.723 122.820 -0.105 0.000 2.413 48 A HA 0.821 5.140 4.320 -0.001 0.000 0.307 48 A C -2.480 175.105 177.584 0.002 0.000 1.087 48 A CA -1.407 50.606 52.037 -0.041 0.000 0.750 48 A CB 0.909 19.892 19.000 -0.028 0.000 1.296 48 A HN 0.386 nan 8.150 nan 0.000 0.423 49 P HA 0.588 nan 4.420 nan 0.000 0.283 49 P C -0.272 177.047 177.300 0.033 0.000 1.271 49 P CA -0.245 62.871 63.100 0.026 0.000 0.841 49 P CB 1.486 33.197 31.700 0.018 0.000 1.122 50 A N 0.722 123.569 122.820 0.045 0.000 2.425 50 A HA 0.421 4.740 4.320 -0.001 0.000 0.242 50 A C 1.625 179.228 177.584 0.032 0.000 1.077 50 A CA 0.274 52.338 52.037 0.045 0.000 0.781 50 A CB -0.351 18.682 19.000 0.056 0.000 1.020 50 A HN 0.612 nan 8.150 nan 0.000 0.494 51 A N 1.601 124.438 122.820 0.027 0.000 1.883 51 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 51 A C 0.866 178.463 177.584 0.021 0.000 1.186 51 A CA 1.940 53.989 52.037 0.020 0.000 0.624 51 A CB -0.498 18.513 19.000 0.018 0.000 0.822 51 A HN 0.993 nan 8.150 nan 0.000 0.444 52 V N 1.148 121.077 119.914 0.026 0.000 2.378 52 V HA 0.353 4.472 4.120 -0.001 0.000 0.288 52 V C -0.107 176.006 176.094 0.032 0.000 1.016 52 V CA -0.536 61.779 62.300 0.026 0.000 0.840 52 V CB 1.351 33.189 31.823 0.024 0.000 0.994 52 V HN 0.403 nan 8.190 nan 0.000 0.431 53 L N 3.980 125.221 121.223 0.030 0.000 2.466 53 L HA 0.707 5.047 4.340 -0.001 0.000 0.257 53 L C 1.320 178.211 176.870 0.035 0.000 1.189 53 L CA 0.835 55.696 54.840 0.035 0.000 0.813 53 L CB 0.528 42.607 42.059 0.032 0.000 1.118 53 L HN 0.922 nan 8.230 nan 0.000 0.471 54 G N 0.524 109.348 108.800 0.040 0.000 2.562 54 G HA2 0.206 4.166 3.960 -0.001 0.000 0.250 54 G HA3 0.206 4.166 3.960 -0.001 0.000 0.250 54 G C 0.111 175.034 174.900 0.039 0.000 1.269 54 G CA -0.220 44.903 45.100 0.038 0.000 0.919 54 G HN 1.601 nan 8.290 nan 0.000 0.574 55 G N -1.918 106.902 108.800 0.033 0.000 2.483 55 G HA2 0.393 4.352 3.960 -0.001 0.000 0.521 55 G HA3 0.393 4.352 3.960 -0.001 0.000 0.521 55 G C -2.718 172.200 174.900 0.030 0.000 1.278 55 G CA 0.314 45.433 45.100 0.031 0.000 0.965 55 G HN 1.344 nan 8.290 nan 0.000 0.504 56 P HA 0.271 nan 4.420 nan 0.000 0.266 56 P C 0.836 178.156 177.300 0.034 0.000 1.193 56 P CA 0.402 63.516 63.100 0.024 0.000 0.770 56 P CB 0.771 32.484 31.700 0.021 0.000 0.836 57 E N 4.821 125.038 120.200 0.029 0.000 2.086 57 E HA -0.209 4.140 4.350 -0.001 0.000 0.200 57 E C -0.824 175.805 176.600 0.048 0.000 1.012 57 E CA 2.387 58.809 56.400 0.037 0.000 0.812 57 E CB -1.755 27.962 29.700 0.028 0.000 0.743 57 E HN 0.430 nan 8.360 nan 0.000 0.453 58 P HA -0.142 nan 4.420 nan 0.000 0.218 58 P C 1.398 178.736 177.300 0.063 0.000 1.148 58 P CA 1.009 64.138 63.100 0.049 0.000 0.822 58 P CB -0.031 31.697 31.700 0.047 0.000 0.784 59 L N -1.770 119.492 121.223 0.065 0.000 2.072 59 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 59 L C 2.274 179.196 176.870 0.086 0.000 1.079 59 L CA 1.543 56.428 54.840 0.074 0.000 0.752 59 L CB -0.407 41.692 42.059 0.066 0.000 0.906 59 L HN -0.015 nan 8.230 nan 0.000 0.436 60 M N -1.250 118.399 119.600 0.082 0.000 2.229 60 M HA -0.241 4.238 4.480 -0.001 0.000 0.264 60 M C 2.118 178.495 176.300 0.128 0.000 1.063 60 M CA 1.639 56.996 55.300 0.095 0.000 1.114 60 M CB -0.320 32.328 32.600 0.081 0.000 1.387 60 M HN 0.304 nan 8.290 nan 0.000 0.420 61 Q N -0.705 119.172 119.800 0.128 0.000 2.172 61 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 61 Q C 2.366 178.494 176.000 0.213 0.000 0.964 61 Q CA 1.331 57.239 55.803 0.174 0.000 0.855 61 Q CB -0.291 28.528 28.738 0.136 0.000 0.918 61 Q HN 0.617 nan 8.270 nan 0.000 0.444 62 C N 0.918 120.310 119.300 0.154 0.000 2.446 62 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 62 C C 3.009 178.131 174.990 0.220 0.000 1.275 62 C CA 1.678 60.793 59.018 0.162 0.000 1.727 62 C CB -0.967 26.828 27.740 0.092 0.000 2.010 62 C HN 0.725 nan 8.230 nan 0.000 0.486 63 T N -0.259 114.400 114.554 0.175 0.000 2.821 63 T HA -0.025 4.325 4.350 -0.001 0.000 0.267 63 T C 1.991 176.791 174.700 0.166 0.000 1.046 63 T CA 1.658 63.857 62.100 0.166 0.000 1.139 63 T CB -0.680 68.264 68.868 0.126 0.000 0.871 63 T HN 0.586 nan 8.240 nan 0.000 0.454 64 A N 0.307 123.234 122.820 0.179 0.000 1.930 64 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 64 A C 2.058 179.627 177.584 -0.025 0.000 1.175 64 A CA 1.234 53.357 52.037 0.144 0.000 0.627 64 A CB -1.349 17.828 19.000 0.296 0.000 0.815 64 A HN 0.726 nan 8.150 nan 0.000 0.443 65 W N 0.587 121.862 121.300 -0.041 0.000 2.354 65 W HA -0.140 4.519 4.660 -0.001 0.000 0.315 65 W C 1.847 178.299 176.519 -0.111 0.000 1.206 65 W CA 1.945 59.225 57.345 -0.108 0.000 1.290 65 W CB -0.272 29.211 29.460 0.038 0.000 1.152 65 W HN 0.248 nan 8.180 nan 0.000 0.489 66 L N 0.526 121.958 121.223 0.349 0.000 2.083 66 L HA -0.267 4.072 4.340 -0.001 0.000 0.209 66 L C 2.287 179.260 176.870 0.171 0.000 1.083 66 L CA 1.880 56.885 54.840 0.275 0.000 0.752 66 L CB -1.190 41.096 42.059 0.379 0.000 0.899 66 L HN 0.151 nan 8.230 nan 0.000 0.433 67 N N 0.261 119.036 118.700 0.126 0.000 2.120 67 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 67 N C 1.791 177.296 175.510 -0.007 0.000 1.024 67 N CA 1.600 54.751 53.050 0.169 0.000 0.852 67 N CB -0.046 38.503 38.487 0.103 0.000 1.003 67 N HN 0.283 nan 8.380 nan 0.000 0.424 68 A N -0.720 121.878 122.820 -0.371 0.000 1.898 68 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 68 A C 2.170 179.482 177.584 -0.453 0.000 1.181 68 A CA 1.305 53.005 52.037 -0.563 0.000 0.620 68 A CB -1.295 16.897 19.000 -1.346 0.000 0.819 68 A HN 0.588 nan 8.150 nan 0.000 0.442 69 Y N -0.455 119.442 120.300 -0.672 0.000 2.128 69 Y HA -0.261 4.288 4.550 -0.001 0.000 0.284 69 Y C 1.858 177.587 175.900 -0.285 0.000 1.154 69 Y CA 2.240 59.963 58.100 -0.629 0.000 1.149 69 Y CB -0.401 37.509 38.460 -0.916 0.000 0.976 69 Y HN 0.277 nan 8.280 nan 0.000 0.505 70 F N -1.495 118.332 119.950 -0.205 0.000 2.270 70 F HA -0.007 4.519 4.527 -0.001 0.000 0.295 70 F C 1.909 177.406 175.800 -0.505 0.000 1.087 70 F CA 1.785 59.527 58.000 -0.430 0.000 1.365 70 F CB -0.508 38.091 39.000 -0.669 0.000 1.056 70 F HN 0.137 nan 8.300 nan 0.000 0.506 71 H N -2.418 116.744 119.070 0.155 0.000 2.827 71 H HA 0.229 4.784 4.556 -0.001 0.000 0.269 71 H C 0.680 176.005 175.328 -0.006 0.000 1.031 71 H CA 0.118 56.213 56.048 0.079 0.000 1.202 71 H CB 0.594 30.398 29.762 0.069 0.000 1.511 71 H HN 0.148 nan 8.280 nan 0.000 0.517 72 Q N 1.389 121.178 119.800 -0.018 0.000 2.632 72 Q HA 0.133 4.473 4.340 -0.001 0.000 0.352 72 Q C -2.161 173.718 176.000 -0.202 0.000 0.821 72 Q CA -1.651 54.111 55.803 -0.069 0.000 1.060 72 Q CB 0.931 29.654 28.738 -0.025 0.000 1.429 72 Q HN 0.151 nan 8.270 nan 0.000 0.391 73 P HA -0.246 nan 4.420 nan 0.000 0.217 73 P C 0.951 177.895 177.300 -0.594 0.000 1.148 73 P CA 1.329 64.084 63.100 -0.576 0.000 0.828 73 P CB 0.199 31.523 31.700 -0.626 0.000 0.783 74 E N 0.928 120.916 120.200 -0.354 0.000 2.267 74 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 74 E C 1.401 177.878 176.600 -0.205 0.000 0.998 74 E CA 1.680 57.921 56.400 -0.266 0.000 0.830 74 E CB -0.951 28.658 29.700 -0.153 0.000 0.751 74 E HN 0.275 nan 8.360 nan 0.000 0.491 75 A N 0.356 123.084 122.820 -0.155 0.000 2.535 75 A HA 0.308 4.627 4.320 -0.001 0.000 0.273 75 A C 1.658 179.264 177.584 0.037 0.000 1.267 75 A CA -0.300 51.720 52.037 -0.029 0.000 0.940 75 A CB -0.216 18.837 19.000 0.088 0.000 1.101 75 A HN 0.160 nan 8.150 nan 0.000 0.521 76 I N 0.380 120.849 120.570 -0.168 0.000 2.208 76 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 76 I C 1.790 177.925 176.117 0.031 0.000 1.097 76 I CA 1.751 62.944 61.300 -0.179 0.000 1.363 76 I CB 0.008 37.761 38.000 -0.413 0.000 1.051 76 I HN 0.325 nan 8.210 nan 0.000 0.413 77 E N 0.486 120.696 120.200 0.016 0.000 2.333 77 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 77 E C 1.881 178.542 176.600 0.102 0.000 1.007 77 E CA 0.901 57.356 56.400 0.091 0.000 0.845 77 E CB -0.235 29.493 29.700 0.046 0.000 0.766 77 E HN 0.683 nan 8.360 nan 0.000 0.507 78 E N -0.564 119.685 120.200 0.082 0.000 2.435 78 E HA 0.015 4.364 4.350 -0.001 0.000 0.195 78 E C -0.175 176.374 176.600 -0.084 0.000 1.029 78 E CA -0.093 56.295 56.400 -0.020 0.000 0.865 78 E CB 0.127 29.761 29.700 -0.110 0.000 0.833 78 E HN 0.067 nan 8.360 nan 0.000 0.510 79 F N 2.452 122.435 119.950 0.055 0.000 2.404 79 F HA 0.216 4.742 4.527 -0.001 0.000 0.345 79 F C -1.748 174.215 175.800 0.272 0.000 1.110 79 F CA -2.867 55.217 58.000 0.140 0.000 1.130 79 F CB 0.610 39.668 39.000 0.096 0.000 1.129 79 F HN -0.144 nan 8.300 nan 0.000 0.500 80 P HA 0.116 nan 4.420 nan 0.000 0.276 80 P C -0.718 176.721 177.300 0.231 0.000 1.230 80 P CA -0.129 63.105 63.100 0.224 0.000 0.776 80 P CB 1.372 33.141 31.700 0.114 0.000 0.888 81 V N 6.105 126.068 119.914 0.083 0.000 2.530 81 V HA 0.172 4.291 4.120 -0.001 0.000 0.282 81 V C -1.189 174.861 176.094 -0.074 0.000 1.048 81 V CA -1.198 61.033 62.300 -0.114 0.000 0.997 81 V CB 0.428 32.144 31.823 -0.178 0.000 0.987 81 V HN 0.665 nan 8.190 nan 0.000 0.477 82 P HA 0.270 nan 4.420 nan 0.000 0.272 82 P C -0.426 176.838 177.300 -0.060 0.000 1.240 82 P CA -0.333 62.745 63.100 -0.036 0.000 0.791 82 P CB 0.826 32.519 31.700 -0.011 0.000 0.978 83 A N 1.815 124.618 122.820 -0.029 0.000 2.483 83 A HA 0.348 4.668 4.320 -0.001 0.000 0.238 83 A C 0.253 177.835 177.584 -0.004 0.000 1.070 83 A CA -0.183 51.839 52.037 -0.026 0.000 0.770 83 A CB -0.495 18.508 19.000 0.005 0.000 1.008 83 A HN 0.513 nan 8.150 nan 0.000 0.497 84 L N 2.272 123.485 121.223 -0.017 0.000 2.329 84 L HA 0.416 4.755 4.340 -0.001 0.000 0.279 84 L C 0.105 177.118 176.870 0.237 0.000 1.014 84 L CA -0.350 54.506 54.840 0.027 0.000 0.814 84 L CB 1.551 43.434 42.059 -0.292 0.000 1.257 84 L HN 0.859 nan 8.230 nan 0.000 0.424 85 H N 4.340 123.552 119.070 0.236 0.000 2.953 85 H HA 0.325 4.881 4.556 -0.001 0.000 0.290 85 H C -1.787 173.812 175.328 0.451 0.000 1.113 85 H CA -0.326 55.898 56.048 0.293 0.000 1.454 85 H CB 0.790 30.671 29.762 0.198 0.000 1.525 85 H HN 0.619 nan 8.280 nan 0.000 0.505 86 H N 5.842 124.979 119.070 0.112 0.000 3.085 86 H HA 0.139 4.694 4.556 -0.001 0.000 0.356 86 H C -2.394 172.871 175.328 -0.104 0.000 1.178 86 H CA -1.490 54.564 56.048 0.010 0.000 1.214 86 H CB 2.948 32.642 29.762 -0.113 0.000 1.881 86 H HN 0.313 nan 8.280 nan 0.000 0.538 87 P HA -0.177 nan 4.420 nan 0.000 0.217 87 P C 1.436 178.672 177.300 -0.107 0.000 1.148 87 P CA 0.949 63.938 63.100 -0.185 0.000 0.828 87 P CB 0.378 31.933 31.700 -0.242 0.000 0.783 88 V N -1.390 118.506 119.914 -0.031 0.000 2.594 88 V HA -0.178 3.941 4.120 -0.001 0.000 0.253 88 V C 1.791 177.545 176.094 -0.566 0.000 1.069 88 V CA 1.659 63.732 62.300 -0.378 0.000 1.082 88 V CB -1.182 30.238 31.823 -0.672 0.000 0.680 88 V HN -0.108 nan 8.190 nan 0.000 0.469 89 F N -0.630 119.252 119.950 -0.114 0.000 2.749 89 F HA 0.223 4.750 4.527 -0.001 0.000 0.300 89 F C 2.224 177.971 175.800 -0.088 0.000 1.103 89 F CA 0.122 57.994 58.000 -0.213 0.000 1.342 89 F CB -0.223 38.764 39.000 -0.021 0.000 1.098 89 F HN 0.185 nan 8.300 nan 0.000 0.586 90 Q N 0.360 120.198 119.800 0.062 0.000 2.389 90 Q HA 0.016 4.355 4.340 -0.001 0.000 0.204 90 Q C 0.454 176.472 176.000 0.030 0.000 0.944 90 Q CA 0.495 56.336 55.803 0.062 0.000 0.908 90 Q CB 0.188 28.930 28.738 0.006 0.000 1.002 90 Q HN 0.399 nan 8.270 nan 0.000 0.493 91 Q N 0.440 120.222 119.800 -0.030 0.000 2.413 91 Q HA 0.407 4.746 4.340 -0.001 0.000 0.276 91 Q C -1.109 174.853 176.000 -0.062 0.000 1.099 91 Q CA -0.753 55.033 55.803 -0.028 0.000 0.814 91 Q CB 1.522 30.239 28.738 -0.035 0.000 1.379 91 Q HN -0.181 nan 8.270 nan 0.000 0.436 92 E N 1.398 121.585 120.200 -0.023 0.000 2.344 92 E HA 0.334 4.683 4.350 -0.001 0.000 0.270 92 E C -1.177 175.404 176.600 -0.032 0.000 1.021 92 E CA 0.353 56.740 56.400 -0.021 0.000 0.887 92 E CB 0.541 30.258 29.700 0.028 0.000 0.997 92 E HN 0.741 nan 8.360 nan 0.000 0.429 93 S N 3.302 118.974 115.700 -0.047 0.000 2.587 93 S HA 0.240 4.709 4.470 -0.001 0.000 0.269 93 S C 0.029 174.647 174.600 0.030 0.000 1.154 93 S CA -0.772 57.423 58.200 -0.009 0.000 0.824 93 S CB 0.061 63.227 63.200 -0.057 0.000 1.118 93 S HN 0.424 nan 8.310 nan 0.000 0.462 94 F N 2.018 121.933 119.950 -0.059 0.000 2.171 94 F HA 0.049 4.575 4.527 -0.001 0.000 0.300 94 F C 2.381 178.144 175.800 -0.062 0.000 1.090 94 F CA 2.386 60.361 58.000 -0.041 0.000 1.293 94 F CB -0.879 38.105 39.000 -0.026 0.000 1.013 94 F HN 0.750 nan 8.300 nan 0.000 0.486 95 T N 0.474 114.967 114.554 -0.102 0.000 2.720 95 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 95 T C 2.147 176.665 174.700 -0.304 0.000 1.037 95 T CA 1.717 63.687 62.100 -0.217 0.000 1.144 95 T CB -0.321 68.452 68.868 -0.160 0.000 0.864 95 T HN 0.249 nan 8.240 nan 0.000 0.444 96 R N 0.692 120.998 120.500 -0.324 0.000 2.081 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 96 R C 2.580 178.654 176.300 -0.377 0.000 1.131 96 R CA 1.412 57.228 56.100 -0.474 0.000 0.960 96 R CB -0.147 29.803 30.300 -0.582 0.000 0.856 96 R HN 0.490 nan 8.270 nan 0.000 0.436 97 Q N -0.364 119.294 119.800 -0.238 0.000 2.061 97 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 97 Q C 2.166 178.086 176.000 -0.134 0.000 0.984 97 Q CA 1.989 57.734 55.803 -0.098 0.000 0.846 97 Q CB -0.046 28.632 28.738 -0.099 0.000 0.902 97 Q HN 0.230 nan 8.270 nan 0.000 0.421 98 V N 1.074 120.782 119.914 -0.344 0.000 2.307 98 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 98 V C 2.219 178.244 176.094 -0.116 0.000 1.045 98 V CA 1.514 63.633 62.300 -0.301 0.000 1.024 98 V CB -0.504 31.036 31.823 -0.472 0.000 0.651 98 V HN 0.341 nan 8.190 nan 0.000 0.449 99 L N -1.741 119.422 121.223 -0.100 0.000 2.046 99 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 99 L C 2.535 179.506 176.870 0.169 0.000 1.077 99 L CA 1.610 56.462 54.840 0.019 0.000 0.747 99 L CB -0.546 41.535 42.059 0.036 0.000 0.896 99 L HN 0.414 nan 8.230 nan 0.000 0.432 100 W N 0.490 121.804 121.300 0.023 0.000 2.388 100 W HA -0.106 4.553 4.660 -0.001 0.000 0.294 100 W C 2.623 179.122 176.519 -0.034 0.000 1.212 100 W CA 0.536 57.874 57.345 -0.012 0.000 1.271 100 W CB -0.488 28.972 29.460 -0.000 0.000 1.126 100 W HN 0.016 nan 8.180 nan 0.000 0.535 101 K N 0.210 120.722 120.400 0.186 0.000 2.057 101 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 101 K C 1.984 178.614 176.600 0.050 0.000 1.050 101 K CA 0.831 57.169 56.287 0.085 0.000 0.935 101 K CB -1.089 31.436 32.500 0.042 0.000 0.715 101 K HN 0.150 nan 8.250 nan 0.000 0.439 102 L N 1.361 122.608 121.223 0.039 0.000 2.017 102 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 102 L C 2.221 179.107 176.870 0.028 0.000 1.073 102 L CA 1.411 56.259 54.840 0.013 0.000 0.745 102 L CB -0.783 41.273 42.059 -0.004 0.000 0.894 102 L HN 0.103 nan 8.230 nan 0.000 0.432 103 L N -0.199 121.057 121.223 0.054 0.000 2.046 103 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 103 L C 2.540 179.425 176.870 0.026 0.000 1.077 103 L CA 2.207 57.069 54.840 0.037 0.000 0.747 103 L CB -0.848 41.236 42.059 0.043 0.000 0.896 103 L HN 0.427 nan 8.230 nan 0.000 0.432 104 K N -1.342 119.071 120.400 0.021 0.000 2.031 104 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 104 K C 1.790 178.401 176.600 0.018 0.000 1.049 104 K CA 1.655 57.944 56.287 0.002 0.000 0.939 104 K CB 0.023 32.513 32.500 -0.016 0.000 0.717 104 K HN 0.294 nan 8.250 nan 0.000 0.438 105 V N 0.953 120.880 119.914 0.021 0.000 2.500 105 V HA -0.033 4.086 4.120 -0.001 0.000 0.243 105 V C 0.690 176.800 176.094 0.026 0.000 1.039 105 V CA 0.555 62.867 62.300 0.021 0.000 1.053 105 V CB 0.700 32.532 31.823 0.015 0.000 0.695 105 V HN 0.024 nan 8.190 nan 0.000 0.463 106 V N 3.577 123.504 119.914 0.023 0.000 2.389 106 V HA 0.193 4.312 4.120 -0.001 0.000 0.264 106 V C 0.370 176.502 176.094 0.062 0.000 1.049 106 V CA -0.627 61.686 62.300 0.022 0.000 0.932 106 V CB 0.171 31.982 31.823 -0.020 0.000 1.011 106 V HN 0.584 nan 8.190 nan 0.000 0.475 107 K N 4.249 124.699 120.400 0.082 0.000 2.127 107 K HA 0.461 4.780 4.320 -0.001 0.000 0.240 107 K C -0.119 176.596 176.600 0.192 0.000 1.024 107 K CA -0.741 55.634 56.287 0.146 0.000 0.918 107 K CB 0.780 33.357 32.500 0.128 0.000 1.108 107 K HN 0.323 nan 8.250 nan 0.000 0.485 108 F N 0.705 120.712 119.950 0.094 0.000 2.578 108 F HA 0.214 4.740 4.527 -0.001 0.000 0.381 108 F C 1.258 177.079 175.800 0.035 0.000 1.069 108 F CA 1.744 59.802 58.000 0.097 0.000 1.231 108 F CB 0.130 39.168 39.000 0.064 0.000 1.086 108 F HN 0.934 nan 8.300 nan 0.000 0.564 109 G N 3.680 112.354 108.800 -0.211 0.000 2.217 109 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.246 109 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.246 109 G C 0.130 175.030 174.900 -0.001 0.000 0.990 109 G CA 0.184 45.194 45.100 -0.150 0.000 0.627 109 G HN 0.843 nan 8.290 nan 0.000 0.522 110 E N 0.173 120.403 120.200 0.050 0.000 2.222 110 E HA 0.632 4.981 4.350 -0.001 0.000 0.272 110 E C 0.280 176.901 176.600 0.035 0.000 0.982 110 E CA -0.342 56.095 56.400 0.062 0.000 0.842 110 E CB 1.951 31.674 29.700 0.040 0.000 1.144 110 E HN 0.835 nan 8.360 nan 0.000 0.397 111 V N 1.588 121.508 119.914 0.009 0.000 3.001 111 V HA 0.737 4.857 4.120 -0.001 0.000 0.314 111 V C -0.529 175.518 176.094 -0.078 0.000 1.099 111 V CA -0.970 61.278 62.300 -0.086 0.000 0.989 111 V CB 1.635 33.358 31.823 -0.166 0.000 1.040 111 V HN 0.819 nan 8.190 nan 0.000 0.434 112 I N 2.051 122.549 120.570 -0.120 0.000 2.769 112 I HA 0.689 4.858 4.170 -0.001 0.000 0.298 112 I C 0.243 176.271 176.117 -0.149 0.000 1.128 112 I CA -0.276 60.964 61.300 -0.101 0.000 1.031 112 I CB 2.526 40.474 38.000 -0.086 0.000 1.235 112 I HN 1.105 nan 8.210 nan 0.000 0.423 113 S N 4.452 120.095 115.700 -0.094 0.000 2.632 113 S HA 0.270 4.739 4.470 -0.001 0.000 0.267 113 S C 0.752 175.300 174.600 -0.087 0.000 1.276 113 S CA -0.234 57.913 58.200 -0.088 0.000 0.998 113 S CB 0.799 64.008 63.200 0.015 0.000 0.953 113 S HN 0.625 nan 8.310 nan 0.000 0.547 114 Y N 0.827 121.135 120.300 0.012 0.000 2.207 114 Y HA -0.156 4.394 4.550 -0.001 0.000 0.287 114 Y C 2.828 178.750 175.900 0.037 0.000 1.156 114 Y CA 1.764 59.879 58.100 0.025 0.000 1.182 114 Y CB -0.662 37.815 38.460 0.029 0.000 0.979 114 Y HN 0.608 nan 8.280 nan 0.000 0.521 115 Q N -0.026 119.886 119.800 0.186 0.000 2.079 115 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 115 Q C 2.194 178.245 176.000 0.085 0.000 0.974 115 Q CA 1.652 57.527 55.803 0.121 0.000 0.840 115 Q CB -0.344 28.449 28.738 0.092 0.000 0.898 115 Q HN 0.542 nan 8.270 nan 0.000 0.430 116 Q N -0.468 119.366 119.800 0.056 0.000 2.119 116 Q HA -0.126 4.213 4.340 -0.001 0.000 0.201 116 Q C 1.869 177.891 176.000 0.036 0.000 0.972 116 Q CA 0.967 56.791 55.803 0.035 0.000 0.847 116 Q CB -0.159 28.586 28.738 0.012 0.000 0.903 116 Q HN 0.257 nan 8.270 nan 0.000 0.433 117 L N 0.499 121.739 121.223 0.028 0.000 2.093 117 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 117 L C 2.080 178.987 176.870 0.061 0.000 1.085 117 L CA 1.832 56.684 54.840 0.019 0.000 0.755 117 L CB -0.764 41.285 42.059 -0.016 0.000 0.904 117 L HN 0.096 nan 8.230 nan 0.000 0.435 118 A N -0.471 122.420 122.820 0.119 0.000 1.902 118 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 118 A C 2.450 180.135 177.584 0.170 0.000 1.181 118 A CA 1.689 53.849 52.037 0.205 0.000 0.623 118 A CB -1.074 18.053 19.000 0.212 0.000 0.818 118 A HN 0.536 nan 8.150 nan 0.000 0.443 119 A N -0.235 122.651 122.820 0.110 0.000 1.898 119 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 119 A C 2.135 179.767 177.584 0.079 0.000 1.181 119 A CA 1.412 53.500 52.037 0.086 0.000 0.620 119 A CB -0.597 18.440 19.000 0.061 0.000 0.819 119 A HN 0.464 nan 8.150 nan 0.000 0.442 120 L N -0.893 120.368 121.223 0.065 0.000 2.131 120 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 120 L C 2.638 179.546 176.870 0.063 0.000 1.092 120 L CA 0.973 55.844 54.840 0.051 0.000 0.759 120 L CB -0.396 41.683 42.059 0.032 0.000 0.903 120 L HN 0.444 nan 8.230 nan 0.000 0.435 121 A N -0.581 122.287 122.820 0.081 0.000 2.276 121 A HA 0.330 4.649 4.320 -0.001 0.000 0.212 121 A C 1.642 179.342 177.584 0.193 0.000 1.230 121 A CA 0.675 52.769 52.037 0.095 0.000 0.844 121 A CB -0.453 18.537 19.000 -0.017 0.000 0.860 121 A HN 0.534 nan 8.150 nan 0.000 0.486 122 G N -0.813 108.077 108.800 0.151 0.000 2.157 122 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.248 122 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.248 122 G C -0.081 174.894 174.900 0.123 0.000 0.979 122 G CA 0.287 45.466 45.100 0.132 0.000 0.650 122 G HN 0.860 nan 8.290 nan 0.000 0.529 123 N N -0.094 118.697 118.700 0.151 0.000 2.685 123 N HA 0.494 5.233 4.740 -0.001 0.000 0.252 123 N C -1.519 174.041 175.510 0.083 0.000 1.261 123 N CA -1.608 51.488 53.050 0.077 0.000 0.768 123 N CB 1.576 40.055 38.487 -0.013 0.000 1.304 123 N HN -0.080 nan 8.380 nan 0.000 0.536 124 P HA -0.095 nan 4.420 nan 0.000 0.220 124 P C 0.182 177.509 177.300 0.046 0.000 1.144 124 P CA 1.224 64.359 63.100 0.058 0.000 0.800 124 P CB 0.387 32.112 31.700 0.042 0.000 0.772 125 K N -1.192 119.221 120.400 0.021 0.000 2.404 125 K HA 0.256 4.575 4.320 -0.001 0.000 0.194 125 K C 1.250 177.846 176.600 -0.007 0.000 1.023 125 K CA 0.213 56.502 56.287 0.004 0.000 1.094 125 K CB -0.327 32.164 32.500 -0.016 0.000 0.841 125 K HN -0.036 nan 8.250 nan 0.000 0.523 126 A N 0.604 123.426 122.820 0.004 0.000 2.797 126 A HA 0.481 4.800 4.320 -0.001 0.000 0.287 126 A C 1.596 179.244 177.584 0.107 0.000 1.369 126 A CA 0.259 52.289 52.037 -0.011 0.000 0.968 126 A CB -0.554 18.334 19.000 -0.187 0.000 1.069 126 A HN 0.209 nan 8.150 nan 0.000 0.571 127 A N 0.254 123.132 122.820 0.096 0.000 1.972 127 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 127 A C 2.217 179.854 177.584 0.089 0.000 1.169 127 A CA 1.381 53.497 52.037 0.133 0.000 0.635 127 A CB -0.366 18.698 19.000 0.106 0.000 0.810 127 A HN 0.533 nan 8.150 nan 0.000 0.446 128 R N -0.676 119.840 120.500 0.027 0.000 2.075 128 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 128 R C 2.372 178.696 176.300 0.041 0.000 1.126 128 R CA 1.261 57.353 56.100 -0.013 0.000 0.963 128 R CB -0.369 29.913 30.300 -0.030 0.000 0.858 128 R HN 0.494 nan 8.270 nan 0.000 0.435 129 A N 0.144 123.014 122.820 0.084 0.000 2.015 129 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 129 A C 2.220 179.972 177.584 0.281 0.000 1.163 129 A CA 0.996 53.126 52.037 0.156 0.000 0.646 129 A CB -0.250 18.808 19.000 0.096 0.000 0.806 129 A HN 0.161 nan 8.150 nan 0.000 0.448 130 V N -0.267 119.833 119.914 0.311 0.000 2.358 130 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 130 V C 2.792 179.018 176.094 0.218 0.000 1.047 130 V CA 1.868 64.319 62.300 0.253 0.000 1.035 130 V CB -1.204 30.774 31.823 0.258 0.000 0.658 130 V HN 0.593 nan 8.190 nan 0.000 0.452 131 G N 0.014 108.951 108.800 0.229 0.000 2.422 131 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.218 131 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.218 131 G C 1.614 176.581 174.900 0.111 0.000 1.146 131 G CA 0.916 46.136 45.100 0.200 0.000 0.769 131 G HN 0.579 nan 8.290 nan 0.000 0.547 132 G N 0.951 109.796 108.800 0.075 0.000 2.408 132 G HA2 0.094 4.053 3.960 -0.001 0.000 0.217 132 G HA3 0.094 4.053 3.960 -0.001 0.000 0.217 132 G C 2.001 176.922 174.900 0.035 0.000 1.150 132 G CA 1.365 46.492 45.100 0.044 0.000 0.776 132 G HN 0.617 nan 8.290 nan 0.000 0.542 133 A N 0.727 123.578 122.820 0.052 0.000 1.972 133 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 133 A C 2.381 179.947 177.584 -0.031 0.000 1.169 133 A CA 1.689 53.722 52.037 -0.006 0.000 0.635 133 A CB -0.307 18.669 19.000 -0.040 0.000 0.810 133 A HN 0.294 nan 8.150 nan 0.000 0.446 134 M N -0.358 119.251 119.600 0.015 0.000 2.202 134 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 134 M C 2.005 178.286 176.300 -0.032 0.000 1.063 134 M CA 1.360 56.667 55.300 0.013 0.000 1.097 134 M CB -1.199 31.453 32.600 0.086 0.000 1.382 134 M HN 0.432 nan 8.290 nan 0.000 0.413 135 R N -0.392 120.088 120.500 -0.033 0.000 2.152 135 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 135 R C 2.063 178.306 176.300 -0.094 0.000 1.117 135 R CA 1.177 57.238 56.100 -0.065 0.000 0.981 135 R CB -0.608 29.665 30.300 -0.046 0.000 0.870 135 R HN 0.485 nan 8.270 nan 0.000 0.451 136 G N 0.450 109.186 108.800 -0.107 0.000 3.141 136 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.218 136 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.218 136 G C -0.007 174.754 174.900 -0.232 0.000 1.170 136 G CA -0.456 44.548 45.100 -0.159 0.000 0.769 136 G HN 0.113 nan 8.290 nan 0.000 0.546 137 N N 1.654 120.247 118.700 -0.178 0.000 2.416 137 N HA 0.156 4.895 4.740 -0.001 0.000 0.265 137 N C -0.852 174.534 175.510 -0.207 0.000 1.195 137 N CA -1.980 50.966 53.050 -0.173 0.000 0.943 137 N CB 1.734 40.177 38.487 -0.074 0.000 1.115 137 N HN -0.005 nan 8.380 nan 0.000 0.481 138 P HA -0.010 nan 4.420 nan 0.000 0.240 138 P C -0.214 176.993 177.300 -0.156 0.000 1.190 138 P CA 0.498 63.398 63.100 -0.333 0.000 0.781 138 P CB 0.279 31.514 31.700 -0.775 0.000 0.931 139 V N -3.146 116.718 119.914 -0.083 0.000 2.320 139 V HA 0.472 4.591 4.120 -0.001 0.000 0.257 139 V C -3.070 173.001 176.094 -0.039 0.000 0.996 139 V CA -3.072 59.199 62.300 -0.048 0.000 0.928 139 V CB 0.497 32.295 31.823 -0.043 0.000 1.169 139 V HN -0.189 nan 8.190 nan 0.000 0.475 140 P HA 0.373 nan 4.420 nan 0.000 0.269 140 P C 1.176 178.490 177.300 0.024 0.000 1.217 140 P CA 0.448 63.574 63.100 0.042 0.000 0.783 140 P CB 0.733 32.463 31.700 0.049 0.000 0.898 141 I N -2.654 117.966 120.570 0.082 0.000 4.519 141 I HA -0.395 3.774 4.170 -0.001 0.000 0.056 141 I C 1.585 177.694 176.117 -0.013 0.000 0.610 141 I CA 1.333 62.615 61.300 -0.029 0.000 0.951 141 I CB -1.597 36.287 38.000 -0.195 0.000 0.858 141 I HN 0.296 nan 8.210 nan 0.000 0.164 142 L N 1.616 122.695 121.223 -0.241 0.000 1.989 142 L HA 0.105 4.444 4.340 -0.001 0.000 0.211 142 L C 1.126 177.812 176.870 -0.307 0.000 1.071 142 L CA 2.157 56.592 54.840 -0.674 0.000 0.749 142 L CB -0.147 41.520 42.059 -0.654 0.000 0.890 142 L HN 0.277 nan 8.230 nan 0.000 0.431 143 I N 2.413 122.906 120.570 -0.127 0.000 2.306 143 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 143 I C -1.847 174.298 176.117 0.045 0.000 1.036 143 I CA -1.695 59.588 61.300 -0.028 0.000 1.221 143 I CB 1.099 39.109 38.000 0.017 0.000 1.385 143 I HN 0.127 nan 8.210 nan 0.000 0.472 144 P HA -0.013 nan 4.420 nan 0.000 0.235 144 P C 1.105 178.344 177.300 -0.102 0.000 1.720 144 P CA -0.115 62.984 63.100 -0.002 0.000 1.003 144 P CB -0.579 31.053 31.700 -0.113 0.000 1.968 145 C N -1.010 118.352 119.300 0.103 0.000 2.437 145 C HA -0.092 4.367 4.460 -0.001 0.000 0.283 145 C C 2.469 177.532 174.990 0.121 0.000 1.424 145 C CA 0.371 59.451 59.018 0.103 0.000 1.782 145 C CB -2.230 25.613 27.740 0.172 0.000 1.833 145 C HN 0.504 nan 8.230 nan 0.000 0.532 146 H N 1.308 120.428 119.070 0.082 0.000 2.524 146 H HA 0.073 4.628 4.556 -0.001 0.000 0.282 146 H C 1.667 176.918 175.328 -0.130 0.000 1.016 146 H CA 0.912 56.879 56.048 -0.134 0.000 1.270 146 H CB -0.643 28.935 29.762 -0.306 0.000 1.394 146 H HN 0.515 nan 8.280 nan 0.000 0.568 147 R N 0.978 121.150 120.500 -0.547 0.000 2.310 147 R HA 0.188 4.528 4.340 -0.001 0.000 0.202 147 R C -0.036 176.096 176.300 -0.280 0.000 0.933 147 R CA -0.033 55.830 56.100 -0.396 0.000 1.054 147 R CB 0.673 30.740 30.300 -0.388 0.000 0.985 147 R HN 0.035 nan 8.270 nan 0.000 0.489 148 V N 2.740 122.489 119.914 -0.275 0.000 2.348 148 V HA 0.191 4.310 4.120 -0.001 0.000 0.270 148 V C 0.366 176.152 176.094 -0.514 0.000 1.037 148 V CA -0.494 61.569 62.300 -0.395 0.000 0.872 148 V CB 0.936 32.524 31.823 -0.392 0.000 1.002 148 V HN -0.028 nan 8.190 nan 0.000 0.464 149 V N 2.307 121.936 119.914 -0.474 0.000 3.145 149 V HA 0.666 4.785 4.120 -0.001 0.000 0.311 149 V C 0.053 176.082 176.094 -0.108 0.000 1.238 149 V CA -1.010 61.127 62.300 -0.271 0.000 1.066 149 V CB 1.741 33.468 31.823 -0.160 0.000 1.144 149 V HN 0.680 nan 8.190 nan 0.000 0.465 150 C N 1.585 120.962 119.300 0.128 0.000 2.601 150 C HA 0.443 4.903 4.460 -0.001 0.000 0.409 150 C C 2.282 177.325 174.990 0.090 0.000 1.293 150 C CA 0.441 59.582 59.018 0.204 0.000 2.101 150 C CB 0.564 28.399 27.740 0.157 0.000 2.639 150 C HN 1.144 nan 8.230 nan 0.000 0.592 151 S N 1.181 116.940 115.700 0.097 0.000 2.507 151 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 151 S C 1.593 176.215 174.600 0.037 0.000 0.988 151 S CA 1.172 59.404 58.200 0.053 0.000 0.944 151 S CB -0.473 62.761 63.200 0.056 0.000 0.762 151 S HN 0.949 nan 8.310 nan 0.000 0.526 152 S N 0.473 116.198 115.700 0.042 0.000 2.489 152 S HA 0.404 4.873 4.470 -0.001 0.000 0.228 152 S C 1.713 176.325 174.600 0.020 0.000 0.995 152 S CA 0.676 58.893 58.200 0.029 0.000 0.934 152 S CB -0.538 62.680 63.200 0.030 0.000 0.771 152 S HN 1.352 nan 8.310 nan 0.000 0.522 153 G N 0.642 109.452 108.800 0.017 0.000 2.253 153 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.209 153 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.209 153 G C 0.270 175.169 174.900 -0.002 0.000 0.997 153 G CA -0.156 44.945 45.100 0.002 0.000 0.640 153 G HN 1.217 nan 8.290 nan 0.000 0.496 154 A N 0.650 123.480 122.820 0.018 0.000 2.445 154 A HA 0.645 4.965 4.320 -0.001 0.000 0.242 154 A C 1.965 179.563 177.584 0.022 0.000 1.075 154 A CA 0.840 52.891 52.037 0.023 0.000 0.777 154 A CB 0.692 19.715 19.000 0.040 0.000 1.013 154 A HN 1.635 nan 8.150 nan 0.000 0.493 155 V N 1.169 121.090 119.914 0.012 0.000 2.515 155 V HA 0.406 4.525 4.120 -0.001 0.000 0.250 155 V C 1.296 177.426 176.094 0.060 0.000 1.058 155 V CA 1.209 63.508 62.300 -0.003 0.000 1.064 155 V CB -2.002 29.811 31.823 -0.018 0.000 0.675 155 V HN 2.663 nan 8.190 nan 0.000 0.461 156 G N 0.140 109.005 108.800 0.108 0.000 2.710 156 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.668 156 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.668 156 G C -0.418 174.591 174.900 0.181 0.000 1.320 156 G CA -0.001 45.212 45.100 0.189 0.000 0.860 156 G HN 0.845 nan 8.290 nan 0.000 0.538 157 N N -1.170 117.654 118.700 0.206 0.000 2.399 157 N HA 0.535 5.275 4.740 -0.001 0.000 0.250 157 N C -0.959 174.726 175.510 0.293 0.000 1.272 157 N CA -0.141 53.023 53.050 0.190 0.000 0.928 157 N CB 0.606 39.167 38.487 0.123 0.000 1.158 157 N HN 0.741 nan 8.380 nan 0.000 0.463 158 Y N 0.190 120.539 120.300 0.081 0.000 2.480 158 Y HA 0.103 4.652 4.550 -0.001 0.000 0.329 158 Y C 0.819 176.751 175.900 0.054 0.000 1.127 158 Y CA -0.774 57.372 58.100 0.077 0.000 1.037 158 Y CB 1.111 39.621 38.460 0.083 0.000 1.320 158 Y HN 0.630 nan 8.280 nan 0.000 0.446 159 S N 1.270 116.647 115.700 -0.538 0.000 2.419 159 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 159 S C 1.551 175.906 174.600 -0.408 0.000 1.019 159 S CA 1.354 59.296 58.200 -0.430 0.000 0.982 159 S CB -0.385 62.560 63.200 -0.424 0.000 0.789 159 S HN 0.996 nan 8.310 nan 0.000 0.490 160 G N 0.391 108.788 108.800 -0.672 0.000 3.189 160 G HA2 0.519 4.478 3.960 -0.001 0.000 0.225 160 G HA3 0.519 4.478 3.960 -0.001 0.000 0.225 160 G C 0.615 175.592 174.900 0.127 0.000 1.159 160 G CA -0.064 44.942 45.100 -0.157 0.000 0.763 160 G HN 1.217 nan 8.290 nan 0.000 0.549 161 G N -0.804 108.100 108.800 0.174 0.000 2.650 161 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.686 161 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.686 161 G C 0.291 175.354 174.900 0.273 0.000 1.205 161 G CA -0.197 45.016 45.100 0.188 0.000 0.781 161 G HN 0.686 nan 8.290 nan 0.000 0.648 162 L N 1.810 123.139 121.223 0.177 0.000 2.042 162 L HA 0.174 4.514 4.340 -0.001 0.000 0.210 162 L C 3.081 180.024 176.870 0.121 0.000 1.076 162 L CA 3.535 58.461 54.840 0.143 0.000 0.749 162 L CB -0.939 41.179 42.059 0.100 0.000 0.893 162 L HN 1.654 nan 8.230 nan 0.000 0.432 163 A N -1.125 121.767 122.820 0.120 0.000 1.883 163 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 163 A C 2.274 179.953 177.584 0.159 0.000 1.186 163 A CA 2.290 54.401 52.037 0.123 0.000 0.624 163 A CB -1.190 17.872 19.000 0.102 0.000 0.822 163 A HN 0.327 nan 8.150 nan 0.000 0.444 164 V N -0.068 119.942 119.914 0.161 0.000 2.427 164 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 164 V C 2.505 178.640 176.094 0.068 0.000 1.051 164 V CA 2.278 64.677 62.300 0.165 0.000 1.048 164 V CB -0.609 31.346 31.823 0.221 0.000 0.666 164 V HN 0.650 nan 8.190 nan 0.000 0.456 165 K N 0.086 120.427 120.400 -0.098 0.000 2.057 165 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 165 K C 2.147 178.706 176.600 -0.068 0.000 1.049 165 K CA 1.813 57.894 56.287 -0.343 0.000 0.931 165 K CB -0.091 32.201 32.500 -0.346 0.000 0.714 165 K HN 0.548 nan 8.250 nan 0.000 0.440 166 E N -0.730 119.487 120.200 0.028 0.000 2.110 166 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 166 E C 1.607 178.264 176.600 0.095 0.000 0.988 166 E CA 1.233 57.664 56.400 0.052 0.000 0.804 166 E CB -0.159 29.580 29.700 0.065 0.000 0.745 166 E HN 0.437 nan 8.360 nan 0.000 0.458 167 W N 1.270 122.572 121.300 0.003 0.000 2.355 167 W HA -0.163 4.496 4.660 -0.001 0.000 0.309 167 W C 1.757 178.313 176.519 0.061 0.000 1.206 167 W CA 1.300 58.665 57.345 0.034 0.000 1.284 167 W CB -0.141 29.338 29.460 0.032 0.000 1.145 167 W HN -0.028 nan 8.180 nan 0.000 0.502 168 L N -0.026 121.427 121.223 0.383 0.000 2.046 168 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 168 L C 2.453 179.408 176.870 0.143 0.000 1.077 168 L CA 1.222 56.233 54.840 0.285 0.000 0.747 168 L CB -1.020 41.037 42.059 -0.003 0.000 0.896 168 L HN 0.064 nan 8.230 nan 0.000 0.432 169 L N -0.571 120.710 121.223 0.096 0.000 2.093 169 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 169 L C 2.856 179.772 176.870 0.077 0.000 1.085 169 L CA 1.041 55.944 54.840 0.106 0.000 0.755 169 L CB -0.682 41.367 42.059 -0.016 0.000 0.904 169 L HN 0.229 nan 8.230 nan 0.000 0.435 170 A N -0.519 122.277 122.820 -0.040 0.000 1.898 170 A HA -0.293 4.027 4.320 -0.001 0.000 0.216 170 A C 2.124 179.584 177.584 -0.207 0.000 1.181 170 A CA 1.846 53.811 52.037 -0.121 0.000 0.620 170 A CB -0.824 18.063 19.000 -0.188 0.000 0.819 170 A HN 0.521 nan 8.150 nan 0.000 0.442 171 H N 0.272 119.085 119.070 -0.428 0.000 2.422 171 H HA -0.041 4.515 4.556 -0.001 0.000 0.298 171 H C 1.322 176.489 175.328 -0.269 0.000 1.098 171 H CA 1.891 57.667 56.048 -0.455 0.000 1.315 171 H CB -0.091 29.316 29.762 -0.592 0.000 1.382 171 H HN 0.579 nan 8.280 nan 0.000 0.523 172 E N -0.969 119.004 120.200 -0.378 0.000 2.403 172 E HA 0.149 4.498 4.350 -0.001 0.000 0.187 172 E C 0.888 177.237 176.600 -0.418 0.000 1.073 172 E CA 0.308 56.325 56.400 -0.638 0.000 0.888 172 E CB 0.337 29.572 29.700 -0.774 0.000 1.035 172 E HN 0.735 nan 8.360 nan 0.000 0.471 173 G N 1.325 109.943 108.800 -0.305 0.000 2.194 173 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.236 173 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.236 173 G C 0.131 174.837 174.900 -0.325 0.000 0.987 173 G CA -0.360 44.565 45.100 -0.292 0.000 0.635 173 G HN 0.379 nan 8.290 nan 0.000 0.520 174 H N 0.590 119.592 119.070 -0.114 0.000 2.732 174 H HA 0.305 4.861 4.556 -0.001 0.000 0.351 174 H C 0.953 176.238 175.328 -0.072 0.000 1.090 174 H CA 0.084 56.082 56.048 -0.083 0.000 1.431 174 H CB 0.520 30.234 29.762 -0.080 0.000 1.447 174 H HN 0.232 nan 8.280 nan 0.000 0.582 175 R N 3.023 123.555 120.500 0.054 0.000 4.576 175 R HA 0.208 4.547 4.340 -0.001 0.000 0.185 175 R C -0.075 176.237 176.300 0.019 0.000 1.837 175 R CA -0.005 56.104 56.100 0.015 0.000 1.520 175 R CB -0.373 29.931 30.300 0.008 0.000 1.403 175 R HN 0.286 nan 8.270 nan 0.000 0.831 176 L N 0.000 121.232 121.223 0.014 0.000 2.949 176 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 176 L CA 0.000 54.844 54.840 0.008 0.000 0.813 176 L CB 0.000 42.066 42.059 0.011 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502