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 3oge_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.969 176.300 -0.552 0.000 2.045 5 D CA 0.000 53.819 54.000 -0.303 0.000 0.868 5 D CB 0.000 40.695 40.800 -0.176 0.000 0.688 6 F N 0.803 120.759 119.950 0.010 0.000 3.064 6 F HA 0.439 4.966 4.527 -0.000 0.000 0.353 6 F C 1.929 177.733 175.800 0.007 0.000 1.393 6 F CA -0.858 57.146 58.000 0.007 0.000 1.080 6 F CB 0.162 39.166 39.000 0.007 0.000 1.619 6 F HN 0.395 nan 8.300 nan 0.000 0.465 7 E N 0.622 120.971 120.200 0.247 0.000 2.011 7 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 7 E C -0.479 176.178 176.600 0.095 0.000 0.980 7 E CA 1.339 57.813 56.400 0.123 0.000 0.814 7 E CB 0.010 29.764 29.700 0.090 0.000 0.775 7 E HN 0.399 nan 8.360 nan 0.000 0.454 8 E N -0.222 120.032 120.200 0.090 0.000 4.167 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.171 8 E C -1.224 175.405 176.600 0.047 0.000 1.429 8 E CA 0.268 56.710 56.400 0.070 0.000 0.966 8 E CB -0.849 28.900 29.700 0.082 0.000 1.061 8 E HN 0.153 nan 8.360 nan 0.000 0.379 9 K N 3.287 123.709 120.400 0.036 0.000 2.164 9 K HA 0.505 4.825 4.320 -0.000 0.000 0.258 9 K C -0.232 176.386 176.600 0.029 0.000 0.951 9 K CA -0.778 55.526 56.287 0.028 0.000 0.844 9 K CB 1.194 33.708 32.500 0.022 0.000 1.099 9 K HN 0.357 nan 8.250 nan 0.000 0.435 10 M N 7.629 127.246 119.600 0.029 0.000 2.055 10 M HA 0.147 4.626 4.480 -0.000 0.000 0.346 10 M C 0.199 176.521 176.300 0.038 0.000 1.074 10 M CA -0.588 54.733 55.300 0.034 0.000 1.009 10 M CB 0.584 33.203 32.600 0.031 0.000 1.423 10 M HN 0.760 nan 8.290 nan 0.000 0.410 11 I N 4.512 125.108 120.570 0.044 0.000 2.099 11 I HA -0.167 4.003 4.170 -0.000 0.000 0.239 11 I C 0.846 176.998 176.117 0.058 0.000 1.066 11 I CA 1.327 62.655 61.300 0.048 0.000 1.324 11 I CB -0.715 37.319 38.000 0.056 0.000 1.037 11 I HN 0.653 nan 8.210 nan 0.000 0.401 12 L N -1.705 119.566 121.223 0.079 0.000 2.710 12 L HA 0.597 4.937 4.340 -0.000 0.000 0.260 12 L C -1.494 175.433 176.870 0.095 0.000 0.993 12 L CA -0.866 54.024 54.840 0.083 0.000 0.877 12 L CB 1.920 44.033 42.059 0.089 0.000 1.461 12 L HN -0.103 nan 8.230 nan 0.000 0.413 13 I N 1.810 122.433 120.570 0.089 0.000 2.647 13 I HA 0.767 4.936 4.170 -0.000 0.000 0.295 13 I C -0.400 175.785 176.117 0.113 0.000 1.078 13 I CA -0.140 61.221 61.300 0.102 0.000 1.048 13 I CB 1.980 40.039 38.000 0.098 0.000 1.239 13 I HN 0.877 nan 8.210 nan 0.000 0.421 14 R N 4.792 125.365 120.500 0.121 0.000 2.651 14 R HA 0.639 4.979 4.340 -0.000 0.000 0.278 14 R C -1.164 175.129 176.300 -0.011 0.000 1.010 14 R CA -1.005 55.139 56.100 0.075 0.000 0.896 14 R CB 1.527 31.875 30.300 0.081 0.000 1.211 14 R HN 0.552 nan 8.270 nan 0.000 0.456 15 R N 2.554 122.976 120.500 -0.129 0.000 2.280 15 R HA 0.168 4.508 4.340 -0.000 0.000 0.326 15 R C -0.385 175.816 176.300 -0.165 0.000 1.080 15 R CA -0.156 55.691 56.100 -0.422 0.000 1.002 15 R CB 0.845 30.804 30.300 -0.569 0.000 1.136 15 R HN 0.886 nan 8.270 nan 0.000 0.509 16 T N 0.716 115.193 114.554 -0.128 0.000 2.814 16 T HA 0.789 5.139 4.350 -0.000 0.000 0.284 16 T C -0.008 174.687 174.700 -0.008 0.000 0.998 16 T CA -0.313 61.769 62.100 -0.030 0.000 0.935 16 T CB 1.618 70.480 68.868 -0.010 0.000 1.167 16 T HN 0.629 nan 8.240 nan 0.000 0.545 17 A N 0.769 123.554 122.820 -0.059 0.000 2.590 17 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 17 A C -0.885 176.598 177.584 -0.168 0.000 1.046 17 A CA -1.362 50.557 52.037 -0.196 0.000 0.684 17 A CB 1.143 19.934 19.000 -0.348 0.000 1.279 17 A HN 1.171 nan 8.150 nan 0.000 0.415 18 R N 1.078 121.454 120.500 -0.207 0.000 2.867 18 R HA 0.895 5.234 4.340 -0.000 0.000 0.268 18 R C -0.602 175.602 176.300 -0.160 0.000 1.014 18 R CA -0.955 55.062 56.100 -0.138 0.000 0.946 18 R CB 1.041 31.286 30.300 -0.092 0.000 1.208 18 R HN 0.526 nan 8.270 nan 0.000 0.477 19 M N 1.141 120.676 119.600 -0.109 0.000 2.613 19 M HA 0.433 4.913 4.480 -0.000 0.000 0.301 19 M C -0.468 175.787 176.300 -0.076 0.000 1.205 19 M CA -0.368 54.872 55.300 -0.099 0.000 0.950 19 M CB 1.523 34.079 32.600 -0.072 0.000 1.585 19 M HN 0.741 nan 8.290 nan 0.000 0.490 20 Q N 0.733 120.494 119.800 -0.065 0.000 2.686 20 Q HA 0.355 4.695 4.340 -0.000 0.000 0.266 20 Q C -1.915 174.063 176.000 -0.036 0.000 0.965 20 Q CA -0.437 55.339 55.803 -0.045 0.000 0.894 20 Q CB 1.400 30.113 28.738 -0.043 0.000 1.583 20 Q HN 0.866 nan 8.270 nan 0.000 0.405 21 A N 1.412 124.218 122.820 -0.025 0.000 2.583 21 A HA 0.389 4.708 4.320 -0.000 0.000 0.249 21 A C 1.270 178.844 177.584 -0.016 0.000 1.035 21 A CA 2.050 54.077 52.037 -0.018 0.000 0.777 21 A CB -1.066 17.926 19.000 -0.013 0.000 0.942 21 A HN 1.861 nan 8.150 nan 0.000 0.516 22 G N 1.585 110.376 108.800 -0.015 0.000 2.784 22 G HA2 0.302 4.261 3.960 -0.000 0.000 0.204 22 G HA3 0.302 4.261 3.960 -0.000 0.000 0.204 22 G C 1.013 175.905 174.900 -0.013 0.000 1.300 22 G CA 0.565 45.659 45.100 -0.010 0.000 0.863 22 G HN 2.580 nan 8.290 nan 0.000 0.541 23 G N -0.429 108.355 108.800 -0.026 0.000 2.570 23 G HA2 0.683 4.643 3.960 -0.000 0.000 0.310 23 G HA3 0.683 4.643 3.960 -0.000 0.000 0.310 23 G C -1.178 173.670 174.900 -0.086 0.000 1.266 23 G CA 0.101 45.178 45.100 -0.038 0.000 0.825 23 G HN 1.086 nan 8.290 nan 0.000 0.483 24 R N 0.158 120.575 120.500 -0.137 0.000 2.387 24 R HA 0.786 5.126 4.340 -0.000 0.000 0.314 24 R C -0.288 175.737 176.300 -0.458 0.000 0.958 24 R CA -0.801 55.123 56.100 -0.293 0.000 0.846 24 R CB 2.405 32.494 30.300 -0.351 0.000 1.147 24 R HN 0.377 nan 8.270 nan 0.000 0.447 25 R N 1.696 121.946 120.500 -0.416 0.000 2.531 25 R HA 0.525 4.864 4.340 -0.000 0.000 0.260 25 R C -0.822 175.074 176.300 -0.673 0.000 1.144 25 R CA 0.208 56.106 56.100 -0.336 0.000 1.171 25 R CB 0.604 30.826 30.300 -0.131 0.000 1.199 25 R HN 0.577 nan 8.270 nan 0.000 0.594 26 F N -1.321 118.615 119.950 -0.025 0.000 2.849 26 F HA 0.641 5.168 4.527 -0.000 0.000 0.341 26 F C -0.397 175.359 175.800 -0.072 0.000 1.185 26 F CA -0.829 57.112 58.000 -0.098 0.000 1.007 26 F CB 1.571 40.476 39.000 -0.159 0.000 1.454 26 F HN 0.258 nan 8.300 nan 0.000 0.518 27 R N 0.042 120.562 120.500 0.033 0.000 3.112 27 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 27 R C -2.523 173.677 176.300 -0.167 0.000 1.008 27 R CA -0.531 55.606 56.100 0.063 0.000 0.903 27 R CB 0.911 31.239 30.300 0.047 0.000 1.267 27 R HN 0.433 nan 8.270 nan 0.000 0.514 28 F N 0.524 120.488 119.950 0.024 0.000 2.577 28 F HA 0.794 5.321 4.527 -0.000 0.000 0.318 28 F C 0.777 176.531 175.800 -0.077 0.000 1.065 28 F CA -0.467 57.528 58.000 -0.008 0.000 0.929 28 F CB 2.672 41.661 39.000 -0.017 0.000 1.237 28 F HN 0.578 nan 8.300 nan 0.000 0.468 29 G N 0.040 108.877 108.800 0.062 0.000 2.519 29 G HA2 0.745 4.705 3.960 -0.000 0.000 0.307 29 G HA3 0.745 4.705 3.960 -0.000 0.000 0.307 29 G C -1.983 172.814 174.900 -0.172 0.000 1.266 29 G CA -1.072 43.912 45.100 -0.194 0.000 0.970 29 G HN 0.895 nan 8.290 nan 0.000 0.481 30 A N 1.535 124.111 122.820 -0.407 0.000 2.476 30 A HA 0.630 4.950 4.320 -0.000 0.000 0.280 30 A C -0.799 176.767 177.584 -0.029 0.000 1.081 30 A CA -0.437 51.518 52.037 -0.137 0.000 0.753 30 A CB 0.897 19.846 19.000 -0.086 0.000 1.248 30 A HN 0.643 nan 8.150 nan 0.000 0.424 31 L N 3.000 124.337 121.223 0.189 0.000 2.290 31 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 31 L C -0.836 176.101 176.870 0.111 0.000 1.078 31 L CA -0.486 54.503 54.840 0.248 0.000 0.815 31 L CB 1.444 43.646 42.059 0.239 0.000 1.162 31 L HN 0.474 nan 8.230 nan 0.000 0.435 32 V N 4.715 124.678 119.914 0.081 0.000 2.760 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 32 V C -0.102 176.006 176.094 0.023 0.000 1.077 32 V CA -0.609 61.721 62.300 0.049 0.000 0.910 32 V CB 2.478 34.334 31.823 0.054 0.000 1.008 32 V HN 0.409 nan 8.190 nan 0.000 0.424 33 V N 4.310 124.230 119.914 0.010 0.000 3.093 33 V HA 0.765 4.885 4.120 -0.000 0.000 0.320 33 V C -0.469 175.622 176.094 -0.005 0.000 1.093 33 V CA -0.672 61.619 62.300 -0.016 0.000 1.016 33 V CB 2.178 33.987 31.823 -0.022 0.000 1.096 33 V HN 0.583 nan 8.190 nan 0.000 0.452 34 V N 0.429 120.322 119.914 -0.035 0.000 2.852 34 V HA 0.852 4.972 4.120 -0.000 0.000 0.300 34 V C -0.087 175.951 176.094 -0.094 0.000 1.205 34 V CA 0.201 62.487 62.300 -0.023 0.000 0.940 34 V CB 1.967 33.779 31.823 -0.018 0.000 1.047 34 V HN 1.201 nan 8.190 nan 0.000 0.429 35 G N 2.390 111.189 108.800 -0.002 0.000 2.720 35 G HA2 0.570 4.530 3.960 -0.000 0.000 0.295 35 G HA3 0.570 4.530 3.960 -0.000 0.000 0.295 35 G C -0.392 174.613 174.900 0.175 0.000 1.437 35 G CA 0.121 45.212 45.100 -0.016 0.000 0.886 35 G HN 0.658 nan 8.290 nan 0.000 0.509 36 D N -0.771 119.756 120.400 0.211 0.000 2.392 36 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 36 D C 1.078 177.450 176.300 0.121 0.000 1.046 36 D CA -0.240 53.920 54.000 0.267 0.000 0.865 36 D CB 0.116 41.146 40.800 0.384 0.000 0.969 36 D HN 0.610 nan 8.370 nan 0.000 0.509 37 R N -0.501 120.042 120.500 0.072 0.000 3.654 37 R HA -0.121 4.219 4.340 -0.000 0.000 0.302 37 R C 0.125 176.448 176.300 0.038 0.000 1.166 37 R CA 0.516 56.640 56.100 0.040 0.000 0.810 37 R CB -2.169 28.154 30.300 0.037 0.000 1.323 37 R HN 0.223 nan 8.270 nan 0.000 0.478 38 Q N -0.379 119.448 119.800 0.045 0.000 2.171 38 Q HA 0.193 4.533 4.340 -0.000 0.000 0.218 38 Q C 1.082 177.095 176.000 0.021 0.000 0.822 38 Q CA 0.930 56.755 55.803 0.037 0.000 0.987 38 Q CB 1.785 30.556 28.738 0.055 0.000 1.144 38 Q HN 0.611 nan 8.270 nan 0.000 0.494 39 G N 1.673 110.477 108.800 0.006 0.000 2.135 39 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.183 39 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.183 39 G C -0.135 174.745 174.900 -0.034 0.000 1.004 39 G CA -0.547 44.547 45.100 -0.010 0.000 0.677 39 G HN 0.144 nan 8.290 nan 0.000 0.512 40 R N 0.123 120.589 120.500 -0.056 0.000 2.337 40 R HA 0.598 4.938 4.340 -0.000 0.000 0.319 40 R C -0.107 176.064 176.300 -0.214 0.000 0.954 40 R CA -0.437 55.583 56.100 -0.133 0.000 0.840 40 R CB 2.159 32.371 30.300 -0.146 0.000 1.164 40 R HN 0.463 nan 8.270 nan 0.000 0.472 41 V N -0.891 118.909 119.914 -0.190 0.000 2.914 41 V HA 0.955 5.075 4.120 -0.000 0.000 0.314 41 V C 0.047 176.024 176.094 -0.194 0.000 1.084 41 V CA -1.066 61.123 62.300 -0.186 0.000 0.963 41 V CB 2.168 33.921 31.823 -0.116 0.000 1.025 41 V HN 0.757 nan 8.190 nan 0.000 0.432 42 G N 2.057 110.746 108.800 -0.184 0.000 2.719 42 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 42 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 42 G C -1.977 172.854 174.900 -0.115 0.000 1.433 42 G CA -0.673 44.333 45.100 -0.157 0.000 1.034 42 G HN 0.864 nan 8.290 nan 0.000 0.517 43 L N 1.893 123.039 121.223 -0.128 0.000 2.329 43 L HA 0.936 5.276 4.340 -0.000 0.000 0.279 43 L C 0.238 177.044 176.870 -0.105 0.000 1.014 43 L CA -0.437 54.323 54.840 -0.134 0.000 0.814 43 L CB 2.016 43.934 42.059 -0.235 0.000 1.257 43 L HN 0.768 nan 8.230 nan 0.000 0.424 44 G N 3.210 111.988 108.800 -0.035 0.000 2.731 44 G HA2 0.463 4.423 3.960 -0.000 0.000 0.298 44 G HA3 0.463 4.423 3.960 -0.000 0.000 0.298 44 G C -2.151 172.805 174.900 0.094 0.000 1.424 44 G CA -0.390 44.730 45.100 0.033 0.000 1.029 44 G HN 0.360 nan 8.290 nan 0.000 0.518 45 F N 2.301 122.163 119.950 -0.147 0.000 2.411 45 F HA 0.733 5.260 4.527 -0.000 0.000 0.352 45 F C 0.384 176.060 175.800 -0.207 0.000 1.123 45 F CA -0.965 56.966 58.000 -0.115 0.000 1.044 45 F CB 2.060 41.035 39.000 -0.042 0.000 1.135 45 F HN 0.590 nan 8.300 nan 0.000 0.461 46 G N 5.127 113.604 108.800 -0.539 0.000 2.626 46 G HA2 0.573 4.533 3.960 -0.000 0.000 0.304 46 G HA3 0.573 4.533 3.960 -0.000 0.000 0.304 46 G C -1.679 172.966 174.900 -0.424 0.000 1.385 46 G CA -0.829 44.043 45.100 -0.380 0.000 0.957 46 G HN 0.470 nan 8.290 nan 0.000 0.504 47 K N 0.694 120.917 120.400 -0.295 0.000 2.292 47 K HA 0.850 5.170 4.320 -0.000 0.000 0.257 47 K C -0.211 176.377 176.600 -0.020 0.000 0.940 47 K CA -0.357 55.832 56.287 -0.163 0.000 0.811 47 K CB 2.489 34.906 32.500 -0.138 0.000 1.120 47 K HN 0.806 nan 8.250 nan 0.000 0.428 48 A N 2.658 125.506 122.820 0.046 0.000 2.612 48 A HA 0.547 4.867 4.320 -0.000 0.000 0.293 48 A C -2.440 175.228 177.584 0.140 0.000 1.075 48 A CA -1.361 50.721 52.037 0.075 0.000 0.680 48 A CB 0.892 19.920 19.000 0.047 0.000 1.279 48 A HN 0.463 nan 8.150 nan 0.000 0.411 49 P HA 0.022 nan 4.420 nan 0.000 0.229 49 P C -0.019 177.372 177.300 0.153 0.000 1.150 49 P CA 1.559 64.757 63.100 0.163 0.000 0.765 49 P CB 0.348 32.107 31.700 0.098 0.000 0.783 50 E N -2.539 117.674 120.200 0.020 0.000 2.366 50 E HA 0.172 4.522 4.350 -0.000 0.000 0.278 50 E C 0.848 177.222 176.600 -0.376 0.000 0.923 50 E CA -0.647 55.602 56.400 -0.252 0.000 0.761 50 E CB 1.200 30.803 29.700 -0.162 0.000 1.231 50 E HN -0.391 nan 8.360 nan 0.000 0.443 51 V N 3.343 122.822 119.914 -0.726 0.000 2.231 51 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 51 V C -1.146 174.823 176.094 -0.208 0.000 1.054 51 V CA 2.135 64.145 62.300 -0.484 0.000 1.015 51 V CB -1.514 30.020 31.823 -0.483 0.000 0.638 51 V HN 0.605 nan 8.190 nan 0.000 0.444 52 P HA -0.190 nan 4.420 nan 0.000 0.214 52 P C 2.058 179.318 177.300 -0.067 0.000 1.169 52 P CA 1.611 64.650 63.100 -0.100 0.000 0.908 52 P CB -0.152 31.491 31.700 -0.096 0.000 0.791 53 L N -1.030 120.152 121.223 -0.068 0.000 1.991 53 L HA -0.325 4.015 4.340 -0.000 0.000 0.221 53 L C 2.525 179.391 176.870 -0.007 0.000 1.079 53 L CA 2.124 56.946 54.840 -0.030 0.000 0.778 53 L CB -1.402 40.644 42.059 -0.022 0.000 0.893 53 L HN -0.029 nan 8.230 nan 0.000 0.437 54 A N -0.196 122.613 122.820 -0.018 0.000 1.881 54 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 54 A C 2.225 179.806 177.584 -0.004 0.000 1.215 54 A CA 2.915 54.944 52.037 -0.013 0.000 0.648 54 A CB -1.297 17.695 19.000 -0.014 0.000 0.832 54 A HN 0.305 nan 8.150 nan 0.000 0.455 55 V N -0.318 119.591 119.914 -0.008 0.000 2.324 55 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 55 V C 2.671 178.790 176.094 0.042 0.000 1.060 55 V CA 2.315 64.622 62.300 0.011 0.000 1.042 55 V CB -1.137 30.687 31.823 0.002 0.000 0.650 55 V HN 0.649 nan 8.190 nan 0.000 0.450 56 Q N 1.199 121.019 119.800 0.034 0.000 1.985 56 Q HA -0.269 4.071 4.340 -0.000 0.000 0.207 56 Q C 2.327 178.399 176.000 0.120 0.000 0.996 56 Q CA 2.314 58.146 55.803 0.049 0.000 0.851 56 Q CB -0.423 28.323 28.738 0.014 0.000 0.921 56 Q HN 0.687 nan 8.270 nan 0.000 0.418 57 K N -0.018 120.473 120.400 0.151 0.000 2.173 57 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 57 K C 2.080 178.931 176.600 0.418 0.000 1.046 57 K CA 1.264 57.750 56.287 0.332 0.000 0.929 57 K CB -0.296 32.401 32.500 0.328 0.000 0.720 57 K HN 0.283 nan 8.250 nan 0.000 0.453 58 A N 1.480 124.424 122.820 0.206 0.000 1.841 58 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 58 A C 2.534 180.239 177.584 0.202 0.000 1.199 58 A CA 2.135 54.267 52.037 0.158 0.000 0.621 58 A CB -1.504 17.537 19.000 0.069 0.000 0.835 58 A HN 0.436 nan 8.150 nan 0.000 0.445 59 G N -1.986 106.914 108.800 0.167 0.000 2.442 59 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 59 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 59 G C 1.537 176.559 174.900 0.204 0.000 1.141 59 G CA 1.426 46.620 45.100 0.156 0.000 0.763 59 G HN 0.565 nan 8.290 nan 0.000 0.554 60 Y N 0.924 121.273 120.300 0.083 0.000 2.114 60 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 60 Y C 2.582 178.455 175.900 -0.046 0.000 1.143 60 Y CA 1.209 59.300 58.100 -0.014 0.000 1.135 60 Y CB -0.754 37.640 38.460 -0.110 0.000 0.980 60 Y HN 0.334 nan 8.280 nan 0.000 0.499 61 Y N -0.292 119.921 120.300 -0.146 0.000 2.242 61 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 61 Y C 2.720 178.535 175.900 -0.140 0.000 1.137 61 Y CA 1.103 59.068 58.100 -0.224 0.000 1.181 61 Y CB -1.023 37.379 38.460 -0.097 0.000 0.989 61 Y HN 0.198 nan 8.280 nan 0.000 0.527 62 A N 0.842 123.724 122.820 0.103 0.000 1.859 62 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 62 A C 2.204 179.771 177.584 -0.029 0.000 1.198 62 A CA 2.215 54.264 52.037 0.021 0.000 0.629 62 A CB -0.785 18.238 19.000 0.038 0.000 0.830 62 A HN 0.427 nan 8.150 nan 0.000 0.446 63 R N -1.255 119.251 120.500 0.009 0.000 2.159 63 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 63 R C 2.483 178.762 176.300 -0.035 0.000 1.131 63 R CA 1.474 57.588 56.100 0.024 0.000 0.982 63 R CB -0.249 30.137 30.300 0.144 0.000 0.868 63 R HN 0.636 nan 8.270 nan 0.000 0.453 64 R N 0.894 121.327 120.500 -0.111 0.000 2.066 64 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 64 R C 0.361 176.610 176.300 -0.085 0.000 1.131 64 R CA 1.554 57.570 56.100 -0.140 0.000 0.955 64 R CB -0.014 30.122 30.300 -0.272 0.000 0.851 64 R HN 0.025 nan 8.270 nan 0.000 0.432 65 N N 0.527 119.183 118.700 -0.073 0.000 2.816 65 N HA 0.205 4.945 4.740 -0.000 0.000 0.236 65 N C -1.247 174.207 175.510 -0.093 0.000 1.076 65 N CA -0.263 52.746 53.050 -0.068 0.000 0.902 65 N CB 0.555 39.010 38.487 -0.054 0.000 1.149 65 N HN 0.073 nan 8.380 nan 0.000 0.506 66 M N 1.076 120.616 119.600 -0.100 0.000 2.796 66 M HA 0.576 5.056 4.480 -0.000 0.000 0.303 66 M C -1.086 175.154 176.300 -0.101 0.000 1.240 66 M CA -1.301 53.921 55.300 -0.130 0.000 0.831 66 M CB 2.122 34.605 32.600 -0.196 0.000 1.750 66 M HN 0.089 nan 8.290 nan 0.000 0.484 67 V N 0.715 120.565 119.914 -0.106 0.000 2.971 67 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 67 V C -1.540 174.516 176.094 -0.064 0.000 1.130 67 V CA -0.629 61.628 62.300 -0.072 0.000 0.964 67 V CB 2.519 34.306 31.823 -0.059 0.000 1.029 67 V HN 0.901 nan 8.190 nan 0.000 0.427 68 E N 4.551 124.727 120.200 -0.039 0.000 2.220 68 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 68 E C -0.938 175.650 176.600 -0.019 0.000 1.099 68 E CA -0.352 56.033 56.400 -0.025 0.000 0.907 68 E CB 1.195 30.889 29.700 -0.010 0.000 1.022 68 E HN 0.390 nan 8.360 nan 0.000 0.428 69 V N 6.503 126.404 119.914 -0.021 0.000 2.304 69 V HA 0.193 4.313 4.120 -0.000 0.000 0.269 69 V C -1.792 174.303 176.094 0.001 0.000 1.036 69 V CA -1.815 60.477 62.300 -0.013 0.000 0.840 69 V CB 0.834 32.642 31.823 -0.023 0.000 1.036 69 V HN 0.755 nan 8.190 nan 0.000 0.466 70 P HA 0.091 nan 4.420 nan 0.000 0.245 70 P C 0.571 177.885 177.300 0.024 0.000 1.670 70 P CA 0.164 63.276 63.100 0.021 0.000 1.146 70 P CB 0.035 31.756 31.700 0.034 0.000 1.954 71 L N 0.954 122.186 121.223 0.015 0.000 2.209 71 L HA 0.005 4.345 4.340 -0.000 0.000 0.191 71 L C 0.910 177.791 176.870 0.018 0.000 1.082 71 L CA 0.687 55.536 54.840 0.014 0.000 0.870 71 L CB -0.446 41.619 42.059 0.010 0.000 1.200 71 L HN 0.325 nan 8.230 nan 0.000 0.574 72 Q N -0.645 119.165 119.800 0.015 0.000 3.155 72 Q HA 0.042 4.382 4.340 -0.000 0.000 0.186 72 Q C -0.583 175.424 176.000 0.013 0.000 0.949 72 Q CA -0.242 55.571 55.803 0.016 0.000 1.252 72 Q CB 0.604 29.355 28.738 0.021 0.000 1.715 72 Q HN 0.691 nan 8.270 nan 0.000 0.608 73 N N 0.893 119.599 118.700 0.011 0.000 2.765 73 N HA -0.322 4.418 4.740 -0.000 0.000 0.248 73 N C 0.624 176.139 175.510 0.008 0.000 1.063 73 N CA 1.963 55.019 53.050 0.009 0.000 0.862 73 N CB -0.430 38.062 38.487 0.009 0.000 1.145 73 N HN 1.028 nan 8.380 nan 0.000 0.581 74 G N -2.735 106.070 108.800 0.008 0.000 2.176 74 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 74 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 74 G C 0.236 175.138 174.900 0.004 0.000 0.986 74 G CA 0.941 46.045 45.100 0.007 0.000 0.643 74 G HN 0.621 nan 8.290 nan 0.000 0.522 75 T N -0.989 113.569 114.554 0.005 0.000 2.675 75 T HA 0.793 5.143 4.350 -0.000 0.000 0.241 75 T C 0.099 174.801 174.700 0.004 0.000 0.949 75 T CA -0.091 62.011 62.100 0.002 0.000 1.077 75 T CB 1.084 69.954 68.868 0.003 0.000 1.797 75 T HN 0.392 nan 8.240 nan 0.000 0.551 76 I N 1.617 122.188 120.570 0.002 0.000 2.740 76 I HA 0.390 4.560 4.170 -0.000 0.000 0.303 76 I C -1.343 174.793 176.117 0.032 0.000 1.044 76 I CA -2.824 58.478 61.300 0.004 0.000 1.064 76 I CB 2.924 40.906 38.000 -0.030 0.000 1.249 76 I HN 0.532 nan 8.210 nan 0.000 0.433 77 P HA -0.086 nan 4.420 nan 0.000 0.214 77 P C -0.318 177.100 177.300 0.196 0.000 1.162 77 P CA 1.643 64.828 63.100 0.142 0.000 0.874 77 P CB 0.150 31.978 31.700 0.214 0.000 0.784 78 H N -1.904 117.167 119.070 0.000 0.000 2.943 78 H HA 0.549 5.105 4.556 -0.000 0.000 0.323 78 H C -0.860 174.468 175.328 0.002 0.000 1.296 78 H CA -1.024 55.025 56.048 0.001 0.000 1.155 78 H CB 0.415 30.178 29.762 0.002 0.000 1.882 78 H HN -0.144 nan 8.280 nan 0.000 0.553 79 E N 1.316 121.467 120.200 -0.082 0.000 2.283 79 E HA 0.599 4.949 4.350 -0.000 0.000 0.271 79 E C 0.140 176.633 176.600 -0.178 0.000 1.031 79 E CA -0.823 55.496 56.400 -0.136 0.000 0.868 79 E CB 1.583 31.261 29.700 -0.035 0.000 1.094 79 E HN 0.666 nan 8.360 nan 0.000 0.401 80 I N -3.015 117.468 120.570 -0.145 0.000 2.827 80 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 80 I C -1.035 175.055 176.117 -0.044 0.000 1.235 80 I CA -1.151 60.092 61.300 -0.096 0.000 1.021 80 I CB 2.352 40.269 38.000 -0.139 0.000 1.259 80 I HN 0.356 nan 8.210 nan 0.000 0.427 81 E N 3.548 123.740 120.200 -0.014 0.000 2.195 81 E HA 0.753 5.103 4.350 -0.000 0.000 0.271 81 E C -1.402 175.204 176.600 0.011 0.000 0.923 81 E CA -1.060 55.339 56.400 -0.001 0.000 0.790 81 E CB 3.283 32.987 29.700 0.005 0.000 1.155 81 E HN 0.432 nan 8.360 nan 0.000 0.402 82 V N 2.613 122.539 119.914 0.021 0.000 2.668 82 V HA 0.152 4.272 4.120 -0.000 0.000 0.304 82 V C -0.778 175.352 176.094 0.059 0.000 1.071 82 V CA -0.850 61.475 62.300 0.042 0.000 0.894 82 V CB 1.914 33.767 31.823 0.052 0.000 1.008 82 V HN 0.643 nan 8.190 nan 0.000 0.425 83 E N 3.817 124.051 120.200 0.057 0.000 2.200 83 E HA 0.342 4.692 4.350 -0.000 0.000 0.283 83 E C -1.204 175.467 176.600 0.118 0.000 1.015 83 E CA -0.417 56.020 56.400 0.061 0.000 0.819 83 E CB 1.786 31.495 29.700 0.015 0.000 1.081 83 E HN 0.527 nan 8.360 nan 0.000 0.397 84 F N 3.403 123.347 119.950 -0.009 0.000 2.293 84 F HA 0.346 4.873 4.527 -0.000 0.000 0.370 84 F C 1.046 176.820 175.800 -0.042 0.000 1.090 84 F CA 0.188 58.178 58.000 -0.016 0.000 1.133 84 F CB 0.111 39.111 39.000 0.001 0.000 1.360 84 F HN 0.725 nan 8.300 nan 0.000 0.489 85 G N 4.033 112.593 108.800 -0.399 0.000 3.434 85 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.343 85 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.343 85 G C 1.099 175.914 174.900 -0.142 0.000 1.240 85 G CA 0.717 45.622 45.100 -0.325 0.000 0.996 85 G HN 1.302 nan 8.290 nan 0.000 0.650 86 A N -0.534 122.230 122.820 -0.094 0.000 2.085 86 A HA 0.647 4.967 4.320 -0.000 0.000 0.208 86 A C 1.344 178.927 177.584 -0.001 0.000 1.191 86 A CA 1.665 53.677 52.037 -0.042 0.000 0.799 86 A CB 0.224 19.200 19.000 -0.041 0.000 0.877 86 A HN 1.342 nan 8.150 nan 0.000 0.473 87 S N 0.639 116.362 115.700 0.039 0.000 2.442 87 S HA 0.511 4.981 4.470 -0.000 0.000 0.297 87 S C -0.377 174.265 174.600 0.071 0.000 1.131 87 S CA -0.650 57.585 58.200 0.059 0.000 1.092 87 S CB 1.646 64.897 63.200 0.085 0.000 0.998 87 S HN 0.458 nan 8.310 nan 0.000 0.478 88 K N 2.351 122.777 120.400 0.043 0.000 2.185 88 K HA 0.751 5.071 4.320 -0.000 0.000 0.240 88 K C -1.277 175.342 176.600 0.031 0.000 0.983 88 K CA -0.877 55.433 56.287 0.038 0.000 0.873 88 K CB 1.193 33.706 32.500 0.021 0.000 1.118 88 K HN 0.693 nan 8.250 nan 0.000 0.441 89 I N 2.095 122.679 120.570 0.025 0.000 2.752 89 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 89 I C -1.692 174.425 176.117 0.001 0.000 1.219 89 I CA -0.919 60.388 61.300 0.012 0.000 1.030 89 I CB 2.145 40.151 38.000 0.011 0.000 1.259 89 I HN 0.325 nan 8.210 nan 0.000 0.423 90 V N 7.250 127.161 119.914 -0.006 0.000 2.384 90 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 90 V C -0.711 175.369 176.094 -0.024 0.000 1.020 90 V CA -0.662 61.630 62.300 -0.014 0.000 0.850 90 V CB 1.274 33.092 31.823 -0.009 0.000 0.987 90 V HN 0.371 nan 8.190 nan 0.000 0.436 91 L N 4.989 126.188 121.223 -0.040 0.000 2.316 91 L HA 0.594 4.934 4.340 -0.000 0.000 0.280 91 L C -0.167 176.667 176.870 -0.061 0.000 1.006 91 L CA -0.292 54.516 54.840 -0.053 0.000 0.836 91 L CB 1.239 43.254 42.059 -0.075 0.000 1.221 91 L HN 0.713 nan 8.230 nan 0.000 0.418 92 K N 5.990 126.365 120.400 -0.041 0.000 2.545 92 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 92 K C -2.681 173.905 176.600 -0.024 0.000 0.948 92 K CA -1.618 54.650 56.287 -0.033 0.000 0.827 92 K CB 2.385 34.874 32.500 -0.018 0.000 1.128 92 K HN 0.197 nan 8.250 nan 0.000 0.429 93 P HA 0.053 nan 4.420 nan 0.000 0.268 93 P C -1.138 176.160 177.300 -0.003 0.000 1.204 93 P CA -0.136 62.957 63.100 -0.011 0.000 0.768 93 P CB 1.305 33.004 31.700 -0.002 0.000 0.842 94 A N 3.096 125.914 122.820 -0.003 0.000 2.330 94 A HA 0.705 5.025 4.320 -0.000 0.000 0.329 94 A C 0.130 177.715 177.584 0.003 0.000 1.135 94 A CA -0.707 51.331 52.037 0.000 0.000 0.817 94 A CB 0.975 19.975 19.000 -0.001 0.000 1.269 94 A HN 0.593 nan 8.150 nan 0.000 0.469 95 A N 1.479 124.302 122.820 0.003 0.000 2.448 95 A HA 0.538 4.857 4.320 -0.000 0.000 0.239 95 A C -2.350 175.236 177.584 0.004 0.000 1.080 95 A CA -0.902 51.138 52.037 0.004 0.000 0.779 95 A CB -0.869 18.134 19.000 0.004 0.000 1.026 95 A HN 0.565 nan 8.150 nan 0.000 0.499 96 P HA 0.226 nan 4.420 nan 0.000 0.261 96 P C 0.551 177.853 177.300 0.004 0.000 1.173 96 P CA 2.168 65.271 63.100 0.004 0.000 0.760 96 P CB 0.263 31.966 31.700 0.005 0.000 0.783 97 G N 1.818 110.620 108.800 0.003 0.000 2.473 97 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.289 97 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.289 97 G C 0.463 175.364 174.900 0.002 0.000 1.084 97 G CA 0.153 45.255 45.100 0.003 0.000 1.215 97 G HN 0.483 nan 8.290 nan 0.000 0.527 98 T N -0.572 113.983 114.554 0.002 0.000 3.393 98 T HA 0.702 5.052 4.350 -0.000 0.000 0.231 98 T C 1.191 175.891 174.700 0.001 0.000 0.983 98 T CA 1.438 63.539 62.100 0.001 0.000 1.272 98 T CB 0.583 69.451 68.868 0.001 0.000 1.214 98 T HN 2.240 nan 8.240 nan 0.000 0.368 99 G N 0.339 109.140 108.800 0.001 0.000 2.326 99 G HA2 0.181 4.141 3.960 -0.000 0.000 0.413 99 G HA3 0.181 4.141 3.960 -0.000 0.000 0.413 99 G C -1.433 173.467 174.900 -0.001 0.000 1.444 99 G CA -0.753 44.347 45.100 0.001 0.000 1.002 99 G HN 0.366 nan 8.290 nan 0.000 0.649 100 V N 2.430 122.344 119.914 -0.001 0.000 2.299 100 V HA 0.395 4.515 4.120 -0.000 0.000 0.255 100 V C 1.077 177.169 176.094 -0.003 0.000 1.100 100 V CA -0.674 61.625 62.300 -0.003 0.000 0.938 100 V CB 0.637 32.458 31.823 -0.003 0.000 1.139 100 V HN 0.890 nan 8.190 nan 0.000 0.490 101 I N 2.614 123.182 120.570 -0.003 0.000 2.287 101 I HA 0.891 5.061 4.170 -0.000 0.000 0.290 101 I C -0.050 176.065 176.117 -0.003 0.000 1.069 101 I CA 0.155 61.454 61.300 -0.002 0.000 1.237 101 I CB 0.510 38.509 38.000 -0.002 0.000 1.418 101 I HN 0.551 nan 8.210 nan 0.000 0.481 102 A N 4.336 127.155 122.820 -0.002 0.000 2.536 102 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 102 A C -0.177 177.408 177.584 0.001 0.000 1.119 102 A CA -0.255 51.780 52.037 -0.002 0.000 0.654 102 A CB 0.644 19.640 19.000 -0.005 0.000 1.291 102 A HN 0.894 nan 8.150 nan 0.000 0.439 103 G N -1.419 107.382 108.800 0.002 0.000 2.580 103 G HA2 0.584 4.544 3.960 -0.000 0.000 0.278 103 G HA3 0.584 4.544 3.960 -0.000 0.000 0.278 103 G C 1.200 176.103 174.900 0.005 0.000 1.212 103 G CA 0.484 45.587 45.100 0.005 0.000 0.939 103 G HN 1.892 nan 8.290 nan 0.000 0.513 104 A N -0.412 122.414 122.820 0.009 0.000 1.896 104 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 104 A C 2.578 180.168 177.584 0.009 0.000 1.206 104 A CA 2.501 54.544 52.037 0.010 0.000 0.647 104 A CB -0.958 18.051 19.000 0.015 0.000 0.828 104 A HN 0.612 nan 8.150 nan 0.000 0.455 105 V N 1.137 121.057 119.914 0.010 0.000 2.214 105 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 105 V C 0.037 176.128 176.094 -0.004 0.000 1.047 105 V CA 2.550 64.853 62.300 0.006 0.000 0.998 105 V CB -1.628 30.200 31.823 0.008 0.000 0.633 105 V HN 0.505 nan 8.190 nan 0.000 0.446 106 P HA -0.183 nan 4.420 nan 0.000 0.220 106 P C 1.560 178.852 177.300 -0.013 0.000 1.148 106 P CA 1.561 64.653 63.100 -0.013 0.000 0.803 106 P CB -0.044 31.650 31.700 -0.009 0.000 0.782 107 R N 0.355 120.851 120.500 -0.007 0.000 2.052 107 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 107 R C 2.411 178.707 176.300 -0.006 0.000 1.145 107 R CA 1.378 57.474 56.100 -0.006 0.000 0.952 107 R CB -1.004 29.295 30.300 -0.002 0.000 0.847 107 R HN -0.017 nan 8.270 nan 0.000 0.431 108 A N 1.450 124.268 122.820 -0.003 0.000 1.971 108 A HA -0.228 4.091 4.320 -0.000 0.000 0.222 108 A C 2.144 179.722 177.584 -0.009 0.000 1.182 108 A CA 1.888 53.924 52.037 -0.001 0.000 0.649 108 A CB -0.685 18.318 19.000 0.005 0.000 0.818 108 A HN 0.435 nan 8.150 nan 0.000 0.458 109 I N -0.765 119.794 120.570 -0.018 0.000 2.141 109 I HA -0.200 3.970 4.170 -0.000 0.000 0.236 109 I C 2.251 178.350 176.117 -0.030 0.000 1.071 109 I CA 1.034 62.315 61.300 -0.032 0.000 1.345 109 I CB -0.423 37.551 38.000 -0.045 0.000 1.066 109 I HN 0.252 nan 8.210 nan 0.000 0.406 110 L N 0.606 121.814 121.223 -0.026 0.000 2.351 110 L HA -0.238 4.102 4.340 -0.000 0.000 0.220 110 L C 2.378 179.239 176.870 -0.015 0.000 1.127 110 L CA 1.263 56.089 54.840 -0.023 0.000 0.786 110 L CB -0.571 41.476 42.059 -0.020 0.000 0.914 110 L HN 0.414 nan 8.230 nan 0.000 0.443 111 E N 0.791 120.984 120.200 -0.010 0.000 2.008 111 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 111 E C 2.040 178.639 176.600 -0.002 0.000 0.986 111 E CA 0.765 57.163 56.400 -0.003 0.000 0.807 111 E CB -0.014 29.686 29.700 0.001 0.000 0.766 111 E HN 0.476 nan 8.360 nan 0.000 0.450 112 L N 0.090 121.311 121.223 -0.002 0.000 2.633 112 L HA 0.112 4.452 4.340 -0.000 0.000 0.235 112 L C 1.967 178.828 176.870 -0.016 0.000 1.163 112 L CA 0.331 55.172 54.840 0.001 0.000 0.859 112 L CB -0.375 41.686 42.059 0.003 0.000 0.973 112 L HN 0.104 nan 8.230 nan 0.000 0.451 113 A N 0.583 123.391 122.820 -0.021 0.000 2.208 113 A HA 0.337 4.657 4.320 -0.000 0.000 0.209 113 A C 1.892 179.467 177.584 -0.014 0.000 1.161 113 A CA 0.682 52.702 52.037 -0.028 0.000 0.782 113 A CB -0.382 18.600 19.000 -0.031 0.000 0.816 113 A HN 0.578 nan 8.150 nan 0.000 0.477 114 G N -1.130 107.668 108.800 -0.004 0.000 2.147 114 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.244 114 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.244 114 G C 0.145 175.046 174.900 0.001 0.000 1.005 114 G CA 0.200 45.302 45.100 0.004 0.000 0.713 114 G HN 0.974 nan 8.290 nan 0.000 0.515 115 V N -0.804 119.108 119.914 -0.003 0.000 2.997 115 V HA 0.866 4.985 4.120 -0.000 0.000 0.311 115 V C 1.097 177.190 176.094 -0.002 0.000 1.066 115 V CA 0.434 62.731 62.300 -0.004 0.000 1.039 115 V CB 1.501 33.318 31.823 -0.010 0.000 1.081 115 V HN 0.392 nan 8.190 nan 0.000 0.467 116 T N -1.345 113.208 114.554 -0.001 0.000 3.434 116 T HA 0.139 4.489 4.350 -0.000 0.000 0.279 116 T C -0.178 174.521 174.700 -0.001 0.000 0.955 116 T CA -0.132 61.968 62.100 0.000 0.000 1.048 116 T CB 0.283 69.152 68.868 0.002 0.000 1.186 116 T HN 0.633 nan 8.240 nan 0.000 0.485 117 D N 1.541 121.940 120.400 -0.001 0.000 2.359 117 D HA 0.651 5.291 4.640 -0.000 0.000 0.230 117 D C -1.030 175.267 176.300 -0.005 0.000 1.118 117 D CA -0.106 53.893 54.000 -0.002 0.000 0.844 117 D CB 1.900 42.700 40.800 0.001 0.000 1.059 117 D HN 0.219 nan 8.370 nan 0.000 0.493 118 I N 2.305 122.871 120.570 -0.007 0.000 2.750 118 I HA 0.103 4.272 4.170 -0.000 0.000 0.283 118 I C -1.754 174.356 176.117 -0.011 0.000 1.464 118 I CA -0.273 61.020 61.300 -0.012 0.000 1.093 118 I CB 1.066 39.056 38.000 -0.017 0.000 1.417 118 I HN 0.204 nan 8.210 nan 0.000 0.424 119 L N 6.504 127.721 121.223 -0.011 0.000 2.349 119 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 119 L C 0.399 177.261 176.870 -0.013 0.000 1.115 119 L CA -0.150 54.684 54.840 -0.010 0.000 0.820 119 L CB 1.229 43.284 42.059 -0.007 0.000 1.135 119 L HN 0.735 nan 8.230 nan 0.000 0.445 120 T N 0.641 115.189 114.554 -0.010 0.000 2.883 120 T HA 0.696 5.046 4.350 -0.000 0.000 0.301 120 T C -1.055 173.641 174.700 -0.007 0.000 1.158 120 T CA -0.893 61.200 62.100 -0.011 0.000 1.007 120 T CB 2.423 71.284 68.868 -0.012 0.000 1.186 120 T HN 0.490 nan 8.240 nan 0.000 0.499 121 K N 1.428 121.825 120.400 -0.005 0.000 2.565 121 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 121 K C -1.020 175.581 176.600 0.001 0.000 0.956 121 K CA -0.353 55.933 56.287 -0.001 0.000 0.809 121 K CB 1.809 34.308 32.500 -0.001 0.000 1.267 121 K HN 0.781 nan 8.250 nan 0.000 0.438 122 E N 3.561 123.763 120.200 0.004 0.000 2.366 122 E HA 0.408 4.758 4.350 -0.000 0.000 0.266 122 E C -0.413 176.192 176.600 0.008 0.000 1.051 122 E CA -0.399 56.006 56.400 0.008 0.000 0.884 122 E CB 0.927 30.632 29.700 0.009 0.000 1.006 122 E HN 0.389 nan 8.360 nan 0.000 0.417 123 L N 0.660 121.889 121.223 0.011 0.000 2.469 123 L HA 0.497 4.837 4.340 -0.000 0.000 0.256 123 L C 0.437 177.313 176.870 0.011 0.000 1.006 123 L CA -0.582 54.264 54.840 0.009 0.000 0.832 123 L CB 2.049 44.112 42.059 0.007 0.000 1.421 123 L HN 0.871 nan 8.230 nan 0.000 0.410 124 G N 1.008 109.811 108.800 0.006 0.000 2.601 124 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.252 124 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.252 124 G C -0.035 174.869 174.900 0.007 0.000 1.294 124 G CA 0.060 45.163 45.100 0.004 0.000 0.912 124 G HN 0.876 nan 8.290 nan 0.000 0.574 125 S N -0.214 115.489 115.700 0.006 0.000 2.626 125 S HA 0.179 4.649 4.470 -0.000 0.000 0.303 125 S C 1.350 175.959 174.600 0.015 0.000 1.256 125 S CA 0.994 59.198 58.200 0.007 0.000 1.069 125 S CB 0.140 63.343 63.200 0.004 0.000 0.807 125 S HN 0.666 nan 8.310 nan 0.000 0.500 126 R N 3.199 123.706 120.500 0.012 0.000 2.568 126 R HA 0.159 4.499 4.340 -0.000 0.000 0.288 126 R C 0.152 176.461 176.300 0.015 0.000 1.077 126 R CA -0.325 55.783 56.100 0.014 0.000 1.102 126 R CB -0.159 30.148 30.300 0.012 0.000 1.278 126 R HN 0.573 nan 8.270 nan 0.000 0.560 127 N N 2.264 120.973 118.700 0.014 0.000 2.418 127 N HA -0.039 4.701 4.740 -0.000 0.000 0.277 127 N C -1.781 173.736 175.510 0.013 0.000 1.317 127 N CA -1.396 51.660 53.050 0.010 0.000 0.922 127 N CB 0.972 39.460 38.487 0.000 0.000 1.194 127 N HN -0.047 nan 8.380 nan 0.000 0.485 128 P HA -0.281 nan 4.420 nan 0.000 0.209 128 P C 1.647 178.958 177.300 0.018 0.000 1.080 128 P CA 1.616 64.731 63.100 0.024 0.000 0.971 128 P CB 0.078 31.802 31.700 0.039 0.000 0.768 129 I N -1.175 119.396 120.570 0.001 0.000 2.151 129 I HA -0.392 3.778 4.170 -0.000 0.000 0.236 129 I C 2.073 178.184 176.117 -0.011 0.000 1.000 129 I CA 2.099 63.373 61.300 -0.044 0.000 1.285 129 I CB -0.960 36.914 38.000 -0.209 0.000 0.994 129 I HN 0.058 nan 8.210 nan 0.000 0.396 130 N N 0.358 119.027 118.700 -0.051 0.000 2.289 130 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 130 N C 1.701 177.238 175.510 0.045 0.000 1.016 130 N CA 1.105 54.153 53.050 -0.002 0.000 0.872 130 N CB -0.123 38.437 38.487 0.122 0.000 0.973 130 N HN 0.339 nan 8.380 nan 0.000 0.433 131 I N 1.191 121.782 120.570 0.036 0.000 2.286 131 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 131 I C 2.336 178.455 176.117 0.004 0.000 1.104 131 I CA 0.425 61.742 61.300 0.029 0.000 1.397 131 I CB -1.462 36.551 38.000 0.021 0.000 1.072 131 I HN -0.024 nan 8.210 nan 0.000 0.417 132 A N 0.997 123.820 122.820 0.006 0.000 1.848 132 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 132 A C 2.225 179.749 177.584 -0.100 0.000 1.220 132 A CA 2.040 54.056 52.037 -0.036 0.000 0.645 132 A CB -1.546 17.439 19.000 -0.025 0.000 0.842 132 A HN 0.369 nan 8.150 nan 0.000 0.451 133 Y N -0.002 120.077 120.300 -0.368 0.000 2.173 133 Y HA -0.248 4.301 4.550 -0.000 0.000 0.282 133 Y C 2.944 178.598 175.900 -0.409 0.000 1.192 133 Y CA 1.156 58.916 58.100 -0.567 0.000 1.176 133 Y CB -0.996 36.687 38.460 -1.296 0.000 0.969 133 Y HN 0.375 nan 8.280 nan 0.000 0.519 134 A N -0.270 122.488 122.820 -0.104 0.000 1.845 134 A HA -0.231 4.088 4.320 -0.000 0.000 0.215 134 A C 2.345 179.920 177.584 -0.016 0.000 1.195 134 A CA 2.542 54.589 52.037 0.016 0.000 0.616 134 A CB -1.387 17.657 19.000 0.073 0.000 0.832 134 A HN 0.446 nan 8.150 nan 0.000 0.443 135 T N 0.545 115.078 114.554 -0.035 0.000 2.653 135 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 135 T C 1.952 176.616 174.700 -0.060 0.000 1.035 135 T CA 1.934 64.008 62.100 -0.043 0.000 1.154 135 T CB -0.399 68.440 68.868 -0.048 0.000 0.862 135 T HN 0.332 nan 8.240 nan 0.000 0.441 136 M N 1.215 120.759 119.600 -0.093 0.000 2.315 136 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 136 M C 2.383 178.647 176.300 -0.060 0.000 1.075 136 M CA 1.462 56.703 55.300 -0.099 0.000 1.093 136 M CB -1.429 31.074 32.600 -0.161 0.000 1.251 136 M HN 0.115 nan 8.290 nan 0.000 0.449 137 E N 0.382 120.553 120.200 -0.048 0.000 2.236 137 E HA -0.208 4.142 4.350 -0.000 0.000 0.205 137 E C 1.939 178.545 176.600 0.010 0.000 1.028 137 E CA 1.620 58.022 56.400 0.003 0.000 0.827 137 E CB -0.290 29.444 29.700 0.057 0.000 0.735 137 E HN 0.523 nan 8.360 nan 0.000 0.470 138 A N 0.998 123.817 122.820 -0.002 0.000 1.841 138 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 138 A C 2.420 179.991 177.584 -0.022 0.000 1.199 138 A CA 1.530 53.560 52.037 -0.011 0.000 0.621 138 A CB -0.947 18.039 19.000 -0.024 0.000 0.835 138 A HN 0.221 nan 8.150 nan 0.000 0.445 139 L N -1.380 119.823 121.223 -0.033 0.000 1.951 139 L HA -0.305 4.035 4.340 -0.000 0.000 0.222 139 L C 2.729 179.593 176.870 -0.010 0.000 1.078 139 L CA 2.197 57.018 54.840 -0.031 0.000 0.778 139 L CB -0.689 41.346 42.059 -0.041 0.000 0.893 139 L HN 0.488 nan 8.230 nan 0.000 0.436 140 R N 0.021 120.513 120.500 -0.014 0.000 2.227 140 R HA -0.289 4.051 4.340 -0.000 0.000 0.259 140 R C 1.953 178.266 176.300 0.023 0.000 1.139 140 R CA 2.219 58.319 56.100 -0.001 0.000 0.969 140 R CB -0.277 30.021 30.300 -0.004 0.000 0.903 140 R HN 0.496 nan 8.270 nan 0.000 0.452 141 Q N 0.093 119.912 119.800 0.032 0.000 2.329 141 Q HA 0.081 4.421 4.340 -0.000 0.000 0.208 141 Q C -0.322 175.748 176.000 0.117 0.000 0.934 141 Q CA -0.127 55.712 55.803 0.060 0.000 0.951 141 Q CB 0.160 28.932 28.738 0.057 0.000 1.017 141 Q HN 0.334 nan 8.270 nan 0.000 0.490 142 L N 1.026 122.319 121.223 0.116 0.000 2.399 142 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 142 L C 0.256 177.255 176.870 0.216 0.000 1.114 142 L CA -0.316 54.679 54.840 0.258 0.000 0.804 142 L CB 0.667 42.805 42.059 0.132 0.000 1.146 142 L HN 0.027 nan 8.230 nan 0.000 0.451 143 R N 0.195 120.836 120.500 0.236 0.000 2.808 143 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 143 R C -0.783 175.481 176.300 -0.059 0.000 0.995 143 R CA -0.776 55.307 56.100 -0.028 0.000 0.917 143 R CB 1.981 32.185 30.300 -0.159 0.000 1.217 143 R HN 0.708 nan 8.270 nan 0.000 0.471 144 T N -2.840 111.686 114.554 -0.046 0.000 2.924 144 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 144 T C 0.968 175.639 174.700 -0.047 0.000 1.045 144 T CA -0.863 61.221 62.100 -0.027 0.000 1.015 144 T CB 2.307 71.174 68.868 -0.000 0.000 1.103 144 T HN 0.448 nan 8.240 nan 0.000 0.496 145 K N 0.696 121.075 120.400 -0.035 0.000 2.144 145 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 145 K C 2.030 178.614 176.600 -0.027 0.000 1.047 145 K CA 1.831 58.099 56.287 -0.033 0.000 0.927 145 K CB -0.884 31.605 32.500 -0.018 0.000 0.716 145 K HN 0.770 nan 8.250 nan 0.000 0.454 146 A N 2.457 125.266 122.820 -0.019 0.000 1.836 146 A HA -0.208 4.112 4.320 -0.000 0.000 0.212 146 A C 1.526 179.099 177.584 -0.018 0.000 1.243 146 A CA 2.170 54.199 52.037 -0.014 0.000 0.620 146 A CB -1.099 17.897 19.000 -0.007 0.000 0.889 146 A HN 0.549 nan 8.150 nan 0.000 0.463 147 D N -0.186 120.203 120.400 -0.018 0.000 2.389 147 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 147 D C 1.401 177.684 176.300 -0.027 0.000 0.974 147 D CA 1.087 55.076 54.000 -0.017 0.000 0.923 147 D CB -0.735 40.058 40.800 -0.011 0.000 0.892 147 D HN 0.182 nan 8.370 nan 0.000 0.518 148 V N 1.490 121.380 119.914 -0.039 0.000 2.249 148 V HA -0.204 3.915 4.120 -0.000 0.000 0.239 148 V C 2.491 178.566 176.094 -0.032 0.000 1.038 148 V CA 1.896 64.167 62.300 -0.048 0.000 1.005 148 V CB -0.764 31.016 31.823 -0.071 0.000 0.646 148 V HN 0.341 nan 8.190 nan 0.000 0.455 149 E N 1.337 121.520 120.200 -0.028 0.000 2.409 149 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 149 E C 2.144 178.735 176.600 -0.015 0.000 1.024 149 E CA 1.174 57.562 56.400 -0.020 0.000 0.861 149 E CB -0.477 29.213 29.700 -0.017 0.000 0.788 149 E HN 0.586 nan 8.360 nan 0.000 0.521 150 R N 1.476 121.967 120.500 -0.015 0.000 2.120 150 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 150 R C 2.051 178.345 176.300 -0.010 0.000 1.123 150 R CA 1.179 57.273 56.100 -0.010 0.000 0.975 150 R CB -0.146 30.148 30.300 -0.009 0.000 0.866 150 R HN 0.273 nan 8.270 nan 0.000 0.446 151 L N -0.007 121.209 121.223 -0.012 0.000 2.418 151 L HA 0.086 4.426 4.340 -0.000 0.000 0.218 151 L C 1.067 177.931 176.870 -0.010 0.000 1.125 151 L CA 0.537 55.371 54.840 -0.011 0.000 0.835 151 L CB -0.051 42.001 42.059 -0.012 0.000 0.953 151 L HN 0.120 nan 8.230 nan 0.000 0.454 152 R N 0.240 120.733 120.500 -0.012 0.000 3.863 152 R HA 0.128 4.468 4.340 -0.000 0.000 0.304 152 R C 0.757 177.052 176.300 -0.008 0.000 1.485 152 R CA -0.316 55.778 56.100 -0.010 0.000 1.355 152 R CB 0.453 30.746 30.300 -0.013 0.000 1.457 152 R HN 0.100 nan 8.270 nan 0.000 0.669 153 K N 0.250 120.646 120.400 -0.007 0.000 2.260 153 K HA 0.175 4.495 4.320 -0.000 0.000 0.191 153 K C 1.024 177.622 176.600 -0.004 0.000 1.076 153 K CA 0.991 57.275 56.287 -0.005 0.000 1.077 153 K CB -0.150 32.348 32.500 -0.004 0.000 1.423 153 K HN 0.443 nan 8.250 nan 0.000 0.462 154 G N 0.396 109.194 108.800 -0.003 0.000 2.610 154 G HA2 0.241 4.201 3.960 -0.000 0.000 0.136 154 G HA3 0.241 4.201 3.960 -0.000 0.000 0.136 154 G C -0.189 174.709 174.900 -0.002 0.000 1.070 154 G CA 0.649 45.748 45.100 -0.003 0.000 0.812 154 G HN 0.667 nan 8.290 nan 0.000 0.495 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440