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 2h6j_1_E DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 E N 0.768 120.973 120.200 0.009 0.000 2.926 10 E HA -0.120 4.230 4.350 -0.000 0.000 0.177 10 E C 0.174 176.787 176.600 0.020 0.000 0.574 10 E CA 0.651 57.058 56.400 0.012 0.000 2.516 10 E CB -1.313 28.396 29.700 0.014 0.000 2.782 10 E HN 0.884 nan 8.360 nan 0.000 0.716 11 Q N 0.936 120.751 119.800 0.025 0.000 2.894 11 Q HA 0.417 4.757 4.340 -0.000 0.000 0.358 11 Q C 1.208 177.229 176.000 0.036 0.000 1.155 11 Q CA -0.106 55.720 55.803 0.038 0.000 0.960 11 Q CB 0.105 28.866 28.738 0.038 0.000 1.428 11 Q HN 0.693 nan 8.270 nan 0.000 0.437 12 I N -0.337 120.245 120.570 0.021 0.000 2.584 12 I HA -0.126 4.044 4.170 -0.000 0.000 0.255 12 I C 1.767 177.891 176.117 0.012 0.000 1.145 12 I CA 0.609 61.910 61.300 0.002 0.000 1.462 12 I CB -0.542 37.441 38.000 -0.028 0.000 1.102 12 I HN 0.246 nan 8.210 nan 0.000 0.433 13 M N 0.948 120.571 119.600 0.038 0.000 2.106 13 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 13 M C 2.734 179.163 176.300 0.215 0.000 1.068 13 M CA 2.208 57.589 55.300 0.135 0.000 1.100 13 M CB -2.086 30.643 32.600 0.215 0.000 1.351 13 M HN 0.376 nan 8.290 nan 0.000 0.404 14 R N 0.914 121.498 120.500 0.140 0.000 2.094 14 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 14 R C 1.837 178.213 176.300 0.127 0.000 1.137 14 R CA 2.441 58.619 56.100 0.129 0.000 0.943 14 R CB -2.083 28.266 30.300 0.082 0.000 0.850 14 R HN 0.530 nan 8.270 nan 0.000 0.433 15 D N -0.383 120.068 120.400 0.084 0.000 2.106 15 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 15 D C 2.220 178.570 176.300 0.083 0.000 0.988 15 D CA 1.669 55.706 54.000 0.062 0.000 0.845 15 D CB -0.242 40.575 40.800 0.028 0.000 0.990 15 D HN 0.485 nan 8.370 nan 0.000 0.448 16 R N 0.501 121.033 120.500 0.053 0.000 2.159 16 R HA -0.230 4.110 4.340 -0.000 0.000 0.252 16 R C 2.413 178.862 176.300 0.248 0.000 1.144 16 R CA 1.565 57.693 56.100 0.046 0.000 0.961 16 R CB -0.849 29.320 30.300 -0.218 0.000 0.877 16 R HN 0.119 nan 8.270 nan 0.000 0.444 17 S N 0.164 116.123 115.700 0.432 0.000 2.359 17 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 17 S C 2.372 177.094 174.600 0.204 0.000 1.039 17 S CA 2.137 60.679 58.200 0.569 0.000 1.042 17 S CB -0.204 63.284 63.200 0.481 0.000 0.915 17 S HN 0.615 nan 8.310 nan 0.000 0.439 18 E N 1.185 121.464 120.200 0.130 0.000 2.153 18 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 18 E C 2.042 178.635 176.600 -0.010 0.000 0.988 18 E CA 1.279 57.704 56.400 0.040 0.000 0.811 18 E CB -1.075 28.653 29.700 0.046 0.000 0.746 18 E HN 0.683 nan 8.360 nan 0.000 0.466 19 L N -0.467 120.766 121.223 0.016 0.000 2.013 19 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 19 L C 2.870 179.708 176.870 -0.054 0.000 1.073 19 L CA 1.871 56.709 54.840 -0.003 0.000 0.753 19 L CB -0.338 41.735 42.059 0.025 0.000 0.890 19 L HN 0.442 nan 8.230 nan 0.000 0.432 20 A N -0.088 122.658 122.820 -0.124 0.000 1.841 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 20 A C 2.617 179.980 177.584 -0.368 0.000 1.195 20 A CA 2.250 54.115 52.037 -0.285 0.000 0.611 20 A CB -1.071 17.585 19.000 -0.572 0.000 0.835 20 A HN 0.454 nan 8.150 nan 0.000 0.443 21 R N -0.958 119.234 120.500 -0.512 0.000 2.133 21 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 21 R C 2.531 178.753 176.300 -0.130 0.000 1.137 21 R CA 3.690 59.616 56.100 -0.290 0.000 0.947 21 R CB -1.969 28.238 30.300 -0.156 0.000 0.865 21 R HN 0.864 nan 8.270 nan 0.000 0.437 22 K N -0.144 120.200 120.400 -0.093 0.000 2.057 22 K HA 0.078 4.398 4.320 -0.000 0.000 0.207 22 K C 2.810 179.388 176.600 -0.037 0.000 1.049 22 K CA 1.713 57.973 56.287 -0.046 0.000 0.931 22 K CB -1.497 30.985 32.500 -0.029 0.000 0.714 22 K HN 0.755 nan 8.250 nan 0.000 0.440 23 G N 0.747 109.518 108.800 -0.047 0.000 2.402 23 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 23 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 23 G C 1.819 176.714 174.900 -0.008 0.000 1.162 23 G CA 0.995 46.081 45.100 -0.023 0.000 0.777 23 G HN 0.500 nan 8.290 nan 0.000 0.539 24 I N 1.384 121.939 120.570 -0.024 0.000 2.090 24 I HA -0.167 4.003 4.170 -0.000 0.000 0.236 24 I C 3.353 179.476 176.117 0.010 0.000 1.064 24 I CA 1.027 62.331 61.300 0.006 0.000 1.324 24 I CB -0.441 37.551 38.000 -0.013 0.000 1.044 24 I HN 0.237 nan 8.210 nan 0.000 0.399 25 A N 1.071 123.886 122.820 -0.008 0.000 1.896 25 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 25 A C 2.233 179.821 177.584 0.007 0.000 1.206 25 A CA 2.599 54.636 52.037 0.000 0.000 0.647 25 A CB -1.366 17.630 19.000 -0.007 0.000 0.828 25 A HN 0.475 nan 8.150 nan 0.000 0.455 26 R N 0.541 121.043 120.500 0.004 0.000 4.886 26 R HA 0.437 4.777 4.340 -0.000 0.000 0.181 26 R C 0.514 176.825 176.300 0.019 0.000 1.989 26 R CA 0.893 56.998 56.100 0.009 0.000 1.623 26 R CB -1.892 28.411 30.300 0.004 0.000 1.383 26 R HN 1.571 nan 8.270 nan 0.000 0.847 27 G N -1.585 107.230 108.800 0.025 0.000 2.632 27 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 27 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 27 G C -0.140 174.782 174.900 0.037 0.000 1.465 27 G CA -0.190 44.933 45.100 0.038 0.000 0.824 27 G HN 0.944 nan 8.290 nan 0.000 0.509 28 R N -0.190 120.334 120.500 0.040 0.000 2.829 28 R HA 0.531 4.871 4.340 -0.000 0.000 0.267 28 R C 0.637 176.956 176.300 0.033 0.000 0.985 28 R CA 1.098 57.218 56.100 0.034 0.000 1.128 28 R CB -0.497 29.827 30.300 0.040 0.000 1.010 28 R HN 1.223 nan 8.270 nan 0.000 0.449 29 S N -1.337 114.377 115.700 0.024 0.000 2.689 29 S HA 0.795 5.265 4.470 -0.000 0.000 0.306 29 S C -0.849 173.761 174.600 0.017 0.000 1.104 29 S CA -0.449 57.762 58.200 0.018 0.000 0.973 29 S CB 2.101 65.309 63.200 0.013 0.000 1.121 29 S HN 0.721 nan 8.310 nan 0.000 0.523 30 V N 1.113 121.035 119.914 0.014 0.000 3.007 30 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 30 V C -1.150 174.959 176.094 0.026 0.000 1.120 30 V CA -0.692 61.621 62.300 0.022 0.000 0.980 30 V CB 2.037 33.870 31.823 0.016 0.000 1.033 30 V HN 0.667 nan 8.190 nan 0.000 0.429 31 V N 2.775 122.710 119.914 0.035 0.000 2.577 31 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 31 V C -0.721 175.384 176.094 0.018 0.000 1.042 31 V CA -0.580 61.739 62.300 0.031 0.000 0.872 31 V CB 1.941 33.775 31.823 0.020 0.000 0.998 31 V HN 0.604 nan 8.190 nan 0.000 0.423 32 V N 5.807 125.722 119.914 0.002 0.000 2.656 32 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 32 V C -0.690 175.371 176.094 -0.056 0.000 1.051 32 V CA -0.560 61.664 62.300 -0.126 0.000 0.893 32 V CB 1.763 33.503 31.823 -0.139 0.000 0.999 32 V HN 0.825 nan 8.190 nan 0.000 0.426 33 L N 1.712 122.860 121.223 -0.125 0.000 2.415 33 L HA 0.859 5.199 4.340 -0.000 0.000 0.256 33 L C -0.278 176.466 176.870 -0.209 0.000 1.010 33 L CA -0.554 54.219 54.840 -0.112 0.000 0.826 33 L CB 1.690 43.903 42.059 0.257 0.000 1.405 33 L HN 0.406 nan 8.230 nan 0.000 0.410 34 T N 2.203 116.472 114.554 -0.474 0.000 2.799 34 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 34 T C -0.507 174.160 174.700 -0.056 0.000 0.973 34 T CA 0.103 62.028 62.100 -0.292 0.000 1.035 34 T CB 0.516 69.149 68.868 -0.391 0.000 0.932 34 T HN 0.662 nan 8.240 nan 0.000 0.469 35 F N 0.484 120.328 119.950 -0.176 0.000 3.750 35 F HA 0.737 5.264 4.527 -0.000 0.000 0.327 35 F C 1.488 177.251 175.800 -0.061 0.000 1.225 35 F CA -0.770 57.175 58.000 -0.092 0.000 0.928 35 F CB -0.230 38.740 39.000 -0.050 0.000 1.670 35 F HN 0.389 nan 8.300 nan 0.000 0.521 36 R N 0.517 121.002 120.500 -0.024 0.000 2.056 36 R HA -0.000 4.340 4.340 -0.000 0.000 0.227 36 R C 1.407 177.443 176.300 -0.440 0.000 1.149 36 R CA 2.275 58.292 56.100 -0.137 0.000 0.937 36 R CB -2.157 28.212 30.300 0.115 0.000 0.835 36 R HN 0.764 nan 8.270 nan 0.000 0.430 37 D N -1.140 118.819 120.400 -0.735 0.000 2.123 37 D HA 0.035 4.675 4.640 -0.000 0.000 0.196 37 D C 1.398 177.344 176.300 -0.590 0.000 0.992 37 D CA 2.310 55.979 54.000 -0.551 0.000 0.833 37 D CB 0.146 40.746 40.800 -0.334 0.000 0.954 37 D HN 0.678 nan 8.370 nan 0.000 0.455 38 G N -1.460 106.758 108.800 -0.971 0.000 2.467 38 G HA2 0.068 4.028 3.960 -0.000 0.000 0.103 38 G HA3 0.068 4.028 3.960 -0.000 0.000 0.103 38 G C -0.984 173.640 174.900 -0.461 0.000 1.456 38 G CA 0.075 44.863 45.100 -0.520 0.000 1.071 38 G HN 0.126 nan 8.290 nan 0.000 0.307 39 V N 1.274 121.033 119.914 -0.257 0.000 2.777 39 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 39 V C -1.338 174.752 176.094 -0.007 0.000 1.112 39 V CA -0.552 61.684 62.300 -0.106 0.000 0.917 39 V CB 1.962 33.691 31.823 -0.157 0.000 1.018 39 V HN 0.719 nan 8.190 nan 0.000 0.426 40 L N 4.844 126.053 121.223 -0.023 0.000 2.307 40 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 40 L C -1.226 175.382 176.870 -0.436 0.000 1.023 40 L CA 0.034 54.804 54.840 -0.115 0.000 0.810 40 L CB 1.234 43.237 42.059 -0.093 0.000 1.231 40 L HN 0.490 nan 8.230 nan 0.000 0.423 41 F N 5.172 125.128 119.950 0.010 0.000 2.347 41 F HA 0.566 5.093 4.527 -0.000 0.000 0.366 41 F C -0.324 175.468 175.800 -0.013 0.000 1.107 41 F CA -0.691 57.311 58.000 0.003 0.000 1.058 41 F CB 1.577 40.581 39.000 0.006 0.000 1.236 41 F HN 0.096 nan 8.300 nan 0.000 0.456 42 V N 3.069 123.049 119.914 0.110 0.000 2.444 42 V HA 0.902 5.022 4.120 -0.000 0.000 0.294 42 V C -0.426 175.710 176.094 0.070 0.000 1.022 42 V CA -0.784 61.555 62.300 0.065 0.000 0.850 42 V CB 1.400 33.230 31.823 0.012 0.000 0.992 42 V HN 0.819 nan 8.190 nan 0.000 0.426 43 A N 2.991 125.851 122.820 0.066 0.000 2.547 43 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 43 A C -0.185 177.426 177.584 0.045 0.000 1.056 43 A CA -0.122 51.947 52.037 0.053 0.000 0.688 43 A CB 1.445 20.482 19.000 0.061 0.000 1.282 43 A HN 1.137 nan 8.150 nan 0.000 0.400 44 E N 1.190 121.411 120.200 0.036 0.000 2.161 44 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 44 E C -0.399 176.226 176.600 0.042 0.000 1.185 44 E CA 0.218 56.638 56.400 0.033 0.000 0.938 44 E CB -0.142 29.574 29.700 0.026 0.000 1.023 44 E HN 0.673 nan 8.360 nan 0.000 0.433 45 N N 3.554 122.281 118.700 0.046 0.000 2.609 45 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 45 N C -1.858 173.677 175.510 0.043 0.000 1.106 45 N CA -2.056 51.026 53.050 0.053 0.000 0.823 45 N CB 2.126 40.662 38.487 0.082 0.000 1.263 45 N HN 0.186 nan 8.380 nan 0.000 0.533 46 P HA -0.093 nan 4.420 nan 0.000 0.222 46 P C 0.344 177.653 177.300 0.017 0.000 1.147 46 P CA 0.487 63.598 63.100 0.019 0.000 0.790 46 P CB 0.267 31.973 31.700 0.011 0.000 0.780 47 S N 0.281 115.988 115.700 0.011 0.000 2.549 47 S HA 0.090 4.560 4.470 -0.000 0.000 0.286 47 S C 1.480 176.095 174.600 0.026 0.000 1.314 47 S CA 0.411 58.609 58.200 -0.004 0.000 1.062 47 S CB 0.094 63.268 63.200 -0.043 0.000 0.865 47 S HN 0.320 nan 8.310 nan 0.000 0.498 48 T N 1.907 116.468 114.554 0.012 0.000 3.044 48 T HA 0.391 4.741 4.350 -0.000 0.000 0.250 48 T C 1.150 175.864 174.700 0.024 0.000 1.081 48 T CA 0.472 62.592 62.100 0.033 0.000 1.040 48 T CB 0.070 68.951 68.868 0.022 0.000 0.962 48 T HN 0.626 nan 8.240 nan 0.000 0.506 49 A N 1.168 123.968 122.820 -0.034 0.000 1.997 49 A HA 0.565 4.885 4.320 -0.000 0.000 0.198 49 A C 0.753 178.185 177.584 -0.253 0.000 1.449 49 A CA -0.263 51.712 52.037 -0.104 0.000 0.908 49 A CB 0.222 19.176 19.000 -0.077 0.000 0.984 49 A HN 0.472 nan 8.150 nan 0.000 0.487 50 L N 3.244 124.351 121.223 -0.193 0.000 2.261 50 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 50 L C -0.132 176.694 176.870 -0.073 0.000 1.059 50 L CA -0.890 53.821 54.840 -0.216 0.000 0.816 50 L CB 0.102 41.934 42.059 -0.379 0.000 1.191 50 L HN 0.336 nan 8.230 nan 0.000 0.431 51 H N 2.901 122.048 119.070 0.129 0.000 2.408 51 H HA 0.370 4.926 4.556 0.000 0.000 0.352 51 H C 0.710 176.185 175.328 0.244 0.000 1.607 51 H CA -0.045 56.097 56.048 0.157 0.000 1.445 51 H CB 0.661 30.519 29.762 0.160 0.000 1.664 51 H HN 0.539 nan 8.280 nan 0.000 0.605 52 K N -0.328 120.275 120.400 0.338 0.000 2.585 52 K HA 0.442 4.762 4.320 -0.000 0.000 0.210 52 K C -0.199 176.456 176.600 0.091 0.000 1.294 52 K CA 0.205 56.606 56.287 0.189 0.000 1.025 52 K CB 0.188 32.744 32.500 0.092 0.000 1.076 52 K HN 0.259 nan 8.250 nan 0.000 0.613 53 V N 0.969 120.977 119.914 0.156 0.000 2.709 53 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 53 V C -0.716 175.476 176.094 0.164 0.000 1.062 53 V CA -0.524 61.819 62.300 0.072 0.000 0.901 53 V CB 1.669 33.477 31.823 -0.024 0.000 1.003 53 V HN 0.389 nan 8.190 nan 0.000 0.425 54 S N 2.388 118.159 115.700 0.119 0.000 2.556 54 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 54 S C -0.882 173.374 174.600 -0.573 0.000 1.135 54 S CA -0.662 57.468 58.200 -0.117 0.000 0.858 54 S CB 1.924 65.102 63.200 -0.037 0.000 1.114 54 S HN 0.941 nan 8.310 nan 0.000 0.468 55 E N 1.991 121.408 120.200 -1.305 0.000 2.351 55 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 55 E C 0.894 177.254 176.600 -0.400 0.000 1.031 55 E CA 0.057 55.696 56.400 -1.269 0.000 0.911 55 E CB 0.689 29.773 29.700 -1.028 0.000 0.986 55 E HN 0.689 nan 8.360 nan 0.000 0.446 56 L N 4.859 126.014 121.223 -0.114 0.000 2.298 56 L HA 0.197 4.537 4.340 -0.000 0.000 0.209 56 L C 0.523 177.494 176.870 0.169 0.000 1.084 56 L CA 0.941 55.798 54.840 0.027 0.000 0.816 56 L CB -0.814 41.336 42.059 0.153 0.000 0.967 56 L HN 0.776 nan 8.230 nan 0.000 0.460 57 Y N -2.253 118.036 120.300 -0.019 0.000 2.989 57 Y HA 0.405 4.955 4.550 -0.000 0.000 0.301 57 Y C 0.605 176.525 175.900 0.033 0.000 1.694 57 Y CA -0.651 57.451 58.100 0.004 0.000 1.088 57 Y CB 0.005 38.483 38.460 0.030 0.000 2.191 57 Y HN 0.033 nan 8.280 nan 0.000 0.409 58 D N 0.267 120.388 120.400 -0.465 0.000 2.092 58 D HA -0.076 4.564 4.640 -0.000 0.000 0.193 58 D C 0.843 177.145 176.300 0.003 0.000 0.994 58 D CA 1.687 55.522 54.000 -0.276 0.000 0.828 58 D CB 0.163 40.764 40.800 -0.331 0.000 0.963 58 D HN 0.224 nan 8.370 nan 0.000 0.450 59 R N -0.211 120.356 120.500 0.113 0.000 2.652 59 R HA 0.367 4.707 4.340 -0.000 0.000 0.372 59 R C -0.394 176.034 176.300 0.214 0.000 1.104 59 R CA -0.218 55.971 56.100 0.148 0.000 1.072 59 R CB 0.315 30.689 30.300 0.125 0.000 1.367 59 R HN 0.161 nan 8.270 nan 0.000 0.577 60 L N -0.710 120.664 121.223 0.253 0.000 2.401 60 L HA 0.748 5.088 4.340 -0.000 0.000 0.266 60 L C 0.371 177.421 176.870 0.301 0.000 0.991 60 L CA -1.009 54.003 54.840 0.287 0.000 0.818 60 L CB 2.457 44.688 42.059 0.287 0.000 1.321 60 L HN 0.052 nan 8.230 nan 0.000 0.413 61 G N 0.950 109.969 108.800 0.365 0.000 2.537 61 G HA2 0.747 4.707 3.960 -0.000 0.000 0.308 61 G HA3 0.747 4.707 3.960 -0.000 0.000 0.308 61 G C -2.112 172.952 174.900 0.273 0.000 1.237 61 G CA -0.385 44.900 45.100 0.309 0.000 0.968 61 G HN 0.364 nan 8.290 nan 0.000 0.481 62 F N 0.454 120.327 119.950 -0.128 0.000 2.608 62 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 62 F C -0.695 174.995 175.800 -0.183 0.000 1.103 62 F CA -0.898 57.065 58.000 -0.062 0.000 0.954 62 F CB 2.053 41.056 39.000 0.006 0.000 1.267 62 F HN 0.894 nan 8.300 nan 0.000 0.444 63 A N 3.637 126.091 122.820 -0.609 0.000 2.547 63 A HA 0.983 5.303 4.320 -0.000 0.000 0.297 63 A C -1.769 175.365 177.584 -0.750 0.000 1.056 63 A CA -0.001 51.758 52.037 -0.463 0.000 0.688 63 A CB 1.225 20.186 19.000 -0.065 0.000 1.282 63 A HN 1.848 nan 8.150 nan 0.000 0.400 64 A N 0.328 122.719 122.820 -0.715 0.000 2.566 64 A HA 1.003 5.323 4.320 -0.000 0.000 0.291 64 A C -0.697 176.534 177.584 -0.590 0.000 1.278 64 A CA -0.103 51.520 52.037 -0.690 0.000 0.711 64 A CB 0.989 19.536 19.000 -0.755 0.000 1.332 64 A HN 2.396 nan 8.150 nan 0.000 0.478 65 V N -3.910 115.793 119.914 -0.352 0.000 3.108 65 V HA 0.906 5.026 4.120 -0.000 0.000 0.287 65 V C 0.001 176.255 176.094 0.268 0.000 1.436 65 V CA 0.115 62.398 62.300 -0.028 0.000 1.001 65 V CB 0.739 32.561 31.823 -0.001 0.000 1.141 65 V HN 2.846 nan 8.190 nan 0.000 0.443 66 G N 0.582 109.610 108.800 0.381 0.000 2.250 66 G HA2 0.538 4.498 3.960 -0.000 0.000 0.252 66 G HA3 0.538 4.498 3.960 -0.000 0.000 0.252 66 G C -0.295 174.757 174.900 0.253 0.000 1.325 66 G CA 0.245 45.512 45.100 0.278 0.000 1.091 66 G HN 1.935 nan 8.290 nan 0.000 0.476 67 K N -0.892 119.541 120.400 0.055 0.000 2.326 67 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 67 K C 0.886 177.259 176.600 -0.377 0.000 1.018 67 K CA 0.598 56.835 56.287 -0.084 0.000 0.962 67 K CB 0.328 32.742 32.500 -0.142 0.000 0.953 67 K HN 1.425 nan 8.250 nan 0.000 0.475 68 Y N 2.872 122.858 120.300 -0.522 0.000 2.034 68 Y HA -0.353 4.197 4.550 -0.000 0.000 0.269 68 Y C 2.396 177.765 175.900 -0.886 0.000 1.125 68 Y CA 3.150 60.701 58.100 -0.916 0.000 1.097 68 Y CB -0.300 37.956 38.460 -0.341 0.000 0.978 68 Y HN 0.947 nan 8.280 nan 0.000 0.480 69 N N 0.580 118.934 118.700 -0.576 0.000 2.069 69 N HA -0.292 4.448 4.740 -0.000 0.000 0.196 69 N C 1.623 176.825 175.510 -0.512 0.000 1.024 69 N CA 2.332 55.064 53.050 -0.529 0.000 0.869 69 N CB -1.025 37.309 38.487 -0.256 0.000 1.035 69 N HN 0.631 nan 8.380 nan 0.000 0.434 70 E N 0.103 119.985 120.200 -0.531 0.000 2.077 70 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 70 E C 1.889 178.393 176.600 -0.160 0.000 0.989 70 E CA 1.666 57.744 56.400 -0.535 0.000 0.800 70 E CB -0.255 28.954 29.700 -0.818 0.000 0.746 70 E HN 0.663 nan 8.360 nan 0.000 0.452 71 F N 0.755 120.706 119.950 0.003 0.000 2.335 71 F HA 0.146 4.673 4.527 0.000 0.000 0.296 71 F C 2.042 177.912 175.800 0.117 0.000 1.091 71 F CA 0.662 58.760 58.000 0.164 0.000 1.399 71 F CB -0.834 38.285 39.000 0.197 0.000 1.067 71 F HN -0.140 nan 8.300 nan 0.000 0.520 72 E N 1.522 121.652 120.200 -0.116 0.000 2.086 72 E HA -0.281 4.069 4.350 -0.000 0.000 0.200 72 E C 1.618 178.195 176.600 -0.038 0.000 1.012 72 E CA 2.180 58.494 56.400 -0.144 0.000 0.812 72 E CB -0.595 28.645 29.700 -0.767 0.000 0.743 72 E HN 0.468 nan 8.360 nan 0.000 0.453 73 N N -0.198 118.481 118.700 -0.035 0.000 2.000 73 N HA -0.172 4.568 4.740 -0.000 0.000 0.197 73 N C 1.779 177.360 175.510 0.118 0.000 1.076 73 N CA 1.934 55.012 53.050 0.047 0.000 0.869 73 N CB -0.663 37.907 38.487 0.138 0.000 1.068 73 N HN 0.163 nan 8.380 nan 0.000 0.426 74 L N 0.495 121.877 121.223 0.266 0.000 2.171 74 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 74 L C 2.581 179.643 176.870 0.320 0.000 1.084 74 L CA 1.279 56.366 54.840 0.411 0.000 0.771 74 L CB -0.463 41.955 42.059 0.599 0.000 0.890 74 L HN 0.266 nan 8.230 nan 0.000 0.437 75 R N 0.510 121.046 120.500 0.061 0.000 2.064 75 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 75 R C 2.469 178.602 176.300 -0.279 0.000 1.144 75 R CA 1.587 57.360 56.100 -0.544 0.000 0.932 75 R CB -0.234 29.805 30.300 -0.436 0.000 0.833 75 R HN 0.332 nan 8.270 nan 0.000 0.429 76 R N 0.096 120.517 120.500 -0.132 0.000 2.113 76 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 76 R C 2.315 178.569 176.300 -0.077 0.000 1.142 76 R CA 1.708 57.752 56.100 -0.093 0.000 0.953 76 R CB -0.657 29.609 30.300 -0.057 0.000 0.860 76 R HN 0.314 nan 8.270 nan 0.000 0.438 77 A N 0.836 123.626 122.820 -0.049 0.000 1.986 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 77 A C 2.348 179.860 177.584 -0.121 0.000 1.171 77 A CA 2.008 54.004 52.037 -0.067 0.000 0.640 77 A CB -1.045 17.924 19.000 -0.052 0.000 0.811 77 A HN 0.531 nan 8.150 nan 0.000 0.451 78 G N -0.010 108.704 108.800 -0.144 0.000 2.424 78 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 78 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 78 G C 1.418 176.272 174.900 -0.076 0.000 1.202 78 G CA 0.848 45.854 45.100 -0.157 0.000 0.793 78 G HN 0.324 nan 8.290 nan 0.000 0.534 79 I N 0.976 121.493 120.570 -0.088 0.000 2.147 79 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 79 I C 2.871 178.961 176.117 -0.046 0.000 1.059 79 I CA 1.195 62.462 61.300 -0.054 0.000 1.320 79 I CB -1.262 36.694 38.000 -0.073 0.000 1.021 79 I HN 0.038 nan 8.210 nan 0.000 0.415 80 V N 0.177 120.059 119.914 -0.054 0.000 2.255 80 V HA -0.288 3.832 4.120 -0.000 0.000 0.243 80 V C 2.563 178.620 176.094 -0.063 0.000 1.038 80 V CA 2.158 64.427 62.300 -0.052 0.000 1.008 80 V CB -0.911 30.885 31.823 -0.044 0.000 0.645 80 V HN 0.460 nan 8.190 nan 0.000 0.449 81 H N 0.541 119.525 119.070 -0.142 0.000 2.466 81 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 81 H C 1.967 177.192 175.328 -0.172 0.000 1.113 81 H CA 1.933 57.889 56.048 -0.153 0.000 1.273 81 H CB -0.133 29.508 29.762 -0.201 0.000 1.371 81 H HN 0.410 nan 8.280 nan 0.000 0.528 82 A N 0.272 122.938 122.820 -0.256 0.000 1.832 82 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 82 A C 2.244 179.531 177.584 -0.495 0.000 1.204 82 A CA 1.369 53.121 52.037 -0.475 0.000 0.606 82 A CB -0.630 18.087 19.000 -0.471 0.000 0.849 82 A HN 0.485 nan 8.150 nan 0.000 0.445 83 D N -0.476 119.781 120.400 -0.239 0.000 2.154 83 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 83 D C 1.999 178.267 176.300 -0.053 0.000 1.003 83 D CA 1.488 55.469 54.000 -0.031 0.000 0.849 83 D CB -0.318 40.492 40.800 0.016 0.000 0.942 83 D HN 0.197 nan 8.370 nan 0.000 0.446 84 M N 0.264 119.796 119.600 -0.112 0.000 2.110 84 M HA -0.203 4.277 4.480 -0.000 0.000 0.257 84 M C 2.288 178.553 176.300 -0.059 0.000 1.071 84 M CA 1.578 56.829 55.300 -0.082 0.000 1.096 84 M CB -0.913 31.610 32.600 -0.130 0.000 1.300 84 M HN 0.028 nan 8.290 nan 0.000 0.411 85 R N -0.913 119.488 120.500 -0.165 0.000 2.081 85 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 85 R C 2.284 178.627 176.300 0.071 0.000 1.131 85 R CA 1.400 57.481 56.100 -0.033 0.000 0.960 85 R CB -0.840 29.370 30.300 -0.149 0.000 0.856 85 R HN 0.576 nan 8.270 nan 0.000 0.436 86 G N -0.483 108.315 108.800 -0.003 0.000 2.448 86 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 86 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 86 G C 1.157 176.163 174.900 0.176 0.000 1.127 86 G CA 0.569 45.757 45.100 0.148 0.000 0.766 86 G HN 0.358 nan 8.290 nan 0.000 0.552 87 Y N 0.867 121.175 120.300 0.013 0.000 2.301 87 Y HA 0.134 4.684 4.550 0.000 0.000 0.295 87 Y C 3.032 178.888 175.900 -0.072 0.000 1.119 87 Y CA 1.352 59.443 58.100 -0.015 0.000 1.162 87 Y CB -0.259 38.182 38.460 -0.033 0.000 1.046 87 Y HN 0.195 nan 8.280 nan 0.000 0.538 88 S N -1.019 114.642 115.700 -0.065 0.000 2.368 88 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 88 S C 1.029 175.338 174.600 -0.486 0.000 1.030 88 S CA 1.812 59.795 58.200 -0.361 0.000 0.999 88 S CB -0.247 62.662 63.200 -0.485 0.000 0.844 88 S HN 0.550 nan 8.310 nan 0.000 0.459 89 Y N -0.324 119.934 120.300 -0.071 0.000 3.026 89 Y HA 0.526 5.076 4.550 -0.000 0.000 0.160 89 Y C -0.054 175.817 175.900 -0.049 0.000 0.896 89 Y CA -0.509 57.553 58.100 -0.063 0.000 1.769 89 Y CB 0.300 38.732 38.460 -0.046 0.000 1.264 89 Y HN 0.113 nan 8.280 nan 0.000 0.400 90 D N -1.068 119.453 120.400 0.203 0.000 2.937 90 D HA 0.257 4.897 4.640 -0.000 0.000 0.215 90 D C 0.016 176.397 176.300 0.136 0.000 1.274 90 D CA -0.528 53.541 54.000 0.116 0.000 0.869 90 D CB 1.428 42.274 40.800 0.077 0.000 1.675 90 D HN 0.231 nan 8.370 nan 0.000 0.538 91 R N 1.785 122.386 120.500 0.167 0.000 2.198 91 R HA -0.257 4.083 4.340 -0.000 0.000 0.258 91 R C 2.016 178.449 176.300 0.221 0.000 1.173 91 R CA 1.992 58.253 56.100 0.269 0.000 0.991 91 R CB -0.696 29.717 30.300 0.188 0.000 0.879 91 R HN 0.455 nan 8.270 nan 0.000 0.460 92 R N 1.760 122.333 120.500 0.122 0.000 2.285 92 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 92 R C 1.235 177.570 176.300 0.060 0.000 1.068 92 R CA 1.696 57.845 56.100 0.082 0.000 1.004 92 R CB -0.720 29.610 30.300 0.049 0.000 0.873 92 R HN 0.385 nan 8.270 nan 0.000 0.467 93 D N -0.444 119.985 120.400 0.049 0.000 2.369 93 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 93 D C -0.504 175.776 176.300 -0.034 0.000 1.077 93 D CA 0.122 54.109 54.000 -0.022 0.000 0.842 93 D CB 0.772 41.508 40.800 -0.108 0.000 0.947 93 D HN 0.199 nan 8.370 nan 0.000 0.509 94 V N 2.523 122.445 119.914 0.014 0.000 2.405 94 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 94 V C 1.000 177.105 176.094 0.018 0.000 1.048 94 V CA 0.109 62.368 62.300 -0.069 0.000 0.966 94 V CB 0.751 32.437 31.823 -0.229 0.000 1.015 94 V HN 0.169 nan 8.190 nan 0.000 0.477 95 T N 1.912 116.462 114.554 -0.006 0.000 2.841 95 T HA 0.608 4.958 4.350 -0.000 0.000 0.276 95 T C 1.186 175.916 174.700 0.050 0.000 1.003 95 T CA 0.045 62.169 62.100 0.040 0.000 0.995 95 T CB 1.860 70.741 68.868 0.023 0.000 1.260 95 T HN 0.518 nan 8.240 nan 0.000 0.581 96 G N -0.410 108.441 108.800 0.085 0.000 2.459 96 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.213 96 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.213 96 G C 1.545 176.366 174.900 -0.131 0.000 1.155 96 G CA 0.413 45.563 45.100 0.083 0.000 0.811 96 G HN 0.790 nan 8.290 nan 0.000 0.534 97 R N 0.931 121.362 120.500 -0.115 0.000 2.103 97 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 97 R C 2.646 178.827 176.300 -0.200 0.000 1.142 97 R CA 2.070 58.013 56.100 -0.262 0.000 0.960 97 R CB -0.369 29.912 30.300 -0.032 0.000 0.858 97 R HN 0.308 nan 8.270 nan 0.000 0.439 98 S N 0.604 116.254 115.700 -0.083 0.000 2.351 98 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 98 S C 1.841 176.429 174.600 -0.020 0.000 1.035 98 S CA 1.655 59.844 58.200 -0.019 0.000 1.031 98 S CB -0.375 62.838 63.200 0.022 0.000 0.928 98 S HN 0.256 nan 8.310 nan 0.000 0.433 99 L N 1.349 122.574 121.223 0.003 0.000 2.131 99 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 99 L C 2.598 179.499 176.870 0.052 0.000 1.092 99 L CA 1.156 56.004 54.840 0.014 0.000 0.759 99 L CB -0.767 41.366 42.059 0.125 0.000 0.903 99 L HN 0.308 nan 8.230 nan 0.000 0.435 100 A N 0.388 123.158 122.820 -0.084 0.000 1.824 100 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 100 A C 2.125 179.675 177.584 -0.055 0.000 1.209 100 A CA 1.977 53.924 52.037 -0.150 0.000 0.614 100 A CB -0.863 17.698 19.000 -0.731 0.000 0.852 100 A HN 0.448 nan 8.150 nan 0.000 0.447 101 N N 0.402 119.027 118.700 -0.126 0.000 2.073 101 N HA -0.306 4.434 4.740 -0.000 0.000 0.199 101 N C 1.978 177.445 175.510 -0.072 0.000 1.023 101 N CA 2.001 55.006 53.050 -0.075 0.000 0.880 101 N CB -0.748 37.694 38.487 -0.075 0.000 1.052 101 N HN 0.528 nan 8.380 nan 0.000 0.449 102 A N 1.045 123.778 122.820 -0.145 0.000 1.870 102 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 102 A C 2.120 179.598 177.584 -0.176 0.000 1.224 102 A CA 1.839 53.705 52.037 -0.285 0.000 0.650 102 A CB -1.483 17.159 19.000 -0.597 0.000 0.836 102 A HN 0.466 nan 8.150 nan 0.000 0.454 103 Y N -0.321 119.914 120.300 -0.108 0.000 2.151 103 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 103 Y C 2.985 178.859 175.900 -0.043 0.000 1.166 103 Y CA 1.049 59.124 58.100 -0.042 0.000 1.163 103 Y CB -0.372 38.100 38.460 0.021 0.000 0.974 103 Y HN 0.408 nan 8.280 nan 0.000 0.511 104 A N -0.019 122.870 122.820 0.114 0.000 1.859 104 A HA -0.349 3.971 4.320 -0.000 0.000 0.217 104 A C 2.146 179.735 177.584 0.009 0.000 1.198 104 A CA 2.188 54.247 52.037 0.037 0.000 0.629 104 A CB -1.057 17.947 19.000 0.007 0.000 0.830 104 A HN 0.552 nan 8.150 nan 0.000 0.446 105 Q N -1.075 118.717 119.800 -0.014 0.000 2.061 105 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 105 Q C 2.194 178.178 176.000 -0.027 0.000 0.984 105 Q CA 2.384 58.169 55.803 -0.030 0.000 0.846 105 Q CB -0.370 28.334 28.738 -0.056 0.000 0.902 105 Q HN 0.679 nan 8.270 nan 0.000 0.421 106 T N 1.734 116.267 114.554 -0.034 0.000 2.555 106 T HA -0.198 4.152 4.350 -0.000 0.000 0.264 106 T C 1.927 176.608 174.700 -0.031 0.000 1.083 106 T CA 1.653 63.728 62.100 -0.041 0.000 1.179 106 T CB -0.520 68.329 68.868 -0.032 0.000 0.863 106 T HN 0.246 nan 8.240 nan 0.000 0.412 107 L N 0.742 121.975 121.223 0.016 0.000 2.013 107 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 107 L C 3.048 179.944 176.870 0.042 0.000 1.073 107 L CA 1.538 56.390 54.840 0.019 0.000 0.753 107 L CB -1.213 40.887 42.059 0.068 0.000 0.890 107 L HN 0.433 nan 8.230 nan 0.000 0.432 108 G N -0.739 108.074 108.800 0.020 0.000 2.505 108 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 108 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 108 G C 1.542 176.495 174.900 0.087 0.000 1.145 108 G CA 1.589 46.710 45.100 0.035 0.000 0.761 108 G HN 0.365 nan 8.290 nan 0.000 0.571 109 T N 1.157 115.733 114.554 0.036 0.000 2.770 109 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 109 T C 2.383 177.097 174.700 0.025 0.000 1.039 109 T CA 0.842 62.956 62.100 0.023 0.000 1.142 109 T CB -0.157 68.704 68.868 -0.013 0.000 0.868 109 T HN 0.241 nan 8.240 nan 0.000 0.435 110 I N 0.646 121.206 120.570 -0.016 0.000 2.068 110 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 110 I C 2.185 178.343 176.117 0.068 0.000 1.046 110 I CA 1.774 63.044 61.300 -0.049 0.000 1.306 110 I CB -0.519 37.350 38.000 -0.218 0.000 1.023 110 I HN 0.111 nan 8.210 nan 0.000 0.399 111 F N 1.834 121.784 119.950 0.000 0.000 2.045 111 F HA -0.360 4.167 4.527 0.000 0.000 0.297 111 F C 2.689 178.512 175.800 0.038 0.000 1.114 111 F CA 2.617 60.649 58.000 0.052 0.000 1.207 111 F CB -0.851 38.173 39.000 0.040 0.000 0.964 111 F HN 0.053 nan 8.300 nan 0.000 0.486 112 T N -0.826 113.780 114.554 0.087 0.000 2.821 112 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 112 T C 1.649 176.317 174.700 -0.054 0.000 1.046 112 T CA 1.873 63.967 62.100 -0.010 0.000 1.139 112 T CB -0.194 68.710 68.868 0.060 0.000 0.871 112 T HN 0.421 nan 8.240 nan 0.000 0.454 113 E N -0.192 119.989 120.200 -0.031 0.000 2.306 113 E HA 0.168 4.518 4.350 -0.000 0.000 0.201 113 E C 0.822 177.405 176.600 -0.028 0.000 0.874 113 E CA -0.295 56.086 56.400 -0.031 0.000 0.972 113 E CB 0.196 29.885 29.700 -0.017 0.000 0.957 113 E HN 0.175 nan 8.360 nan 0.000 0.492 114 Q N 1.935 121.725 119.800 -0.017 0.000 2.450 114 Q HA -0.071 4.269 4.340 -0.000 0.000 0.294 114 Q C -1.625 174.377 176.000 0.003 0.000 1.129 114 Q CA -0.091 55.716 55.803 0.008 0.000 0.970 114 Q CB 0.415 29.177 28.738 0.040 0.000 1.294 114 Q HN -0.025 nan 8.270 nan 0.000 0.453 115 P HA -0.120 nan 4.420 nan 0.000 0.219 115 P C -0.607 176.698 177.300 0.007 0.000 1.150 115 P CA 1.389 64.493 63.100 0.006 0.000 0.814 115 P CB 0.340 32.049 31.700 0.015 0.000 0.787 116 K N 0.347 120.773 120.400 0.043 0.000 2.468 116 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 116 K C -2.822 173.853 176.600 0.124 0.000 0.932 116 K CA -2.456 53.862 56.287 0.052 0.000 0.794 116 K CB 2.750 35.280 32.500 0.050 0.000 1.241 116 K HN -0.229 nan 8.250 nan 0.000 0.428 117 P HA -0.019 nan 4.420 nan 0.000 0.271 117 P C -0.966 176.574 177.300 0.400 0.000 1.244 117 P CA -0.153 63.107 63.100 0.267 0.000 0.793 117 P CB 0.339 32.214 31.700 0.292 0.000 0.984 118 Y N 0.110 120.549 120.300 0.232 0.000 2.383 118 Y HA 0.142 4.692 4.550 0.000 0.000 0.344 118 Y C 1.110 177.122 175.900 0.186 0.000 0.986 118 Y CA -0.285 57.923 58.100 0.180 0.000 1.175 118 Y CB 0.233 38.802 38.460 0.182 0.000 1.152 118 Y HN 0.350 nan 8.280 nan 0.000 0.511 119 E N 3.479 123.759 120.200 0.133 0.000 1.999 119 E HA 0.293 4.643 4.350 -0.000 0.000 0.296 119 E C -1.011 175.671 176.600 0.135 0.000 1.187 119 E CA -0.061 56.387 56.400 0.081 0.000 1.229 119 E CB 0.098 29.804 29.700 0.011 0.000 1.131 119 E HN 0.215 nan 8.360 nan 0.000 0.478 120 V N 1.253 121.306 119.914 0.231 0.000 2.888 120 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 120 V C -0.303 175.929 176.094 0.230 0.000 1.114 120 V CA -0.793 61.668 62.300 0.269 0.000 0.940 120 V CB 2.031 34.069 31.823 0.359 0.000 1.021 120 V HN 0.448 nan 8.190 nan 0.000 0.426 121 E N 3.754 124.040 120.200 0.143 0.000 2.241 121 E HA 0.833 5.183 4.350 -0.000 0.000 0.263 121 E C -1.301 175.263 176.600 -0.059 0.000 0.882 121 E CA -0.406 56.034 56.400 0.068 0.000 0.769 121 E CB 2.029 31.766 29.700 0.061 0.000 1.185 121 E HN 0.677 nan 8.360 nan 0.000 0.415 122 I N 0.565 121.065 120.570 -0.117 0.000 2.646 122 I HA 0.620 4.790 4.170 -0.000 0.000 0.299 122 I C -0.579 175.387 176.117 -0.252 0.000 1.036 122 I CA -1.173 59.943 61.300 -0.307 0.000 1.074 122 I CB 2.317 40.067 38.000 -0.417 0.000 1.258 122 I HN 0.671 nan 8.210 nan 0.000 0.430 123 C N 6.045 125.142 119.300 -0.338 0.000 2.397 123 C HA 0.680 5.140 4.460 -0.000 0.000 0.325 123 C C -0.567 174.392 174.990 -0.053 0.000 1.201 123 C CA -0.287 58.662 59.018 -0.116 0.000 1.377 123 C CB 0.630 28.363 27.740 -0.011 0.000 2.038 123 C HN 0.518 nan 8.230 nan 0.000 0.457 124 V N 5.763 125.749 119.914 0.121 0.000 2.398 124 V HA 0.794 4.914 4.120 -0.000 0.000 0.286 124 V C 0.458 176.754 176.094 0.337 0.000 1.026 124 V CA -0.055 62.399 62.300 0.258 0.000 0.868 124 V CB 1.382 33.365 31.823 0.267 0.000 0.982 124 V HN 1.085 nan 8.190 nan 0.000 0.443 125 A N 3.823 126.867 122.820 0.373 0.000 2.356 125 A HA 0.896 5.216 4.320 -0.000 0.000 0.310 125 A C -0.217 177.555 177.584 0.313 0.000 1.075 125 A CA -0.241 52.001 52.037 0.341 0.000 0.746 125 A CB 1.558 20.792 19.000 0.390 0.000 1.221 125 A HN 1.027 nan 8.150 nan 0.000 0.443 126 E N 1.138 121.479 120.200 0.235 0.000 2.191 126 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 126 E C -1.332 175.339 176.600 0.118 0.000 0.881 126 E CA -0.717 55.800 56.400 0.195 0.000 0.757 126 E CB 1.639 31.455 29.700 0.193 0.000 1.147 126 E HN 0.996 nan 8.360 nan 0.000 0.414 127 V N 3.032 123.009 119.914 0.105 0.000 2.304 127 V HA 0.575 4.695 4.120 -0.000 0.000 0.269 127 V C 1.337 177.450 176.094 0.032 0.000 1.036 127 V CA -0.388 61.934 62.300 0.037 0.000 0.840 127 V CB 0.685 32.519 31.823 0.018 0.000 1.036 127 V HN 1.142 nan 8.190 nan 0.000 0.466 128 G N 4.158 112.967 108.800 0.016 0.000 2.996 128 G HA2 0.121 4.081 3.960 -0.000 0.000 0.224 128 G HA3 0.121 4.081 3.960 -0.000 0.000 0.224 128 G C 0.838 175.748 174.900 0.017 0.000 1.104 128 G CA 0.456 45.565 45.100 0.015 0.000 0.874 128 G HN 1.222 nan 8.290 nan 0.000 0.508 129 R N -0.016 120.497 120.500 0.021 0.000 3.523 129 R HA 0.401 4.741 4.340 -0.000 0.000 0.242 129 R C 1.602 177.907 176.300 0.007 0.000 0.921 129 R CA 1.744 57.855 56.100 0.020 0.000 1.145 129 R CB -0.900 29.411 30.300 0.018 0.000 0.953 129 R HN 2.264 nan 8.270 nan 0.000 0.461 130 V N -1.144 118.773 119.914 0.005 0.000 2.838 130 V HA 0.563 4.683 4.120 -0.000 0.000 0.356 130 V C 1.099 177.190 176.094 -0.005 0.000 1.302 130 V CA 1.146 63.446 62.300 -0.001 0.000 1.495 130 V CB -0.357 31.467 31.823 0.001 0.000 1.505 130 V HN 1.397 nan 8.190 nan 0.000 0.574 131 G N 0.058 108.853 108.800 -0.008 0.000 4.328 131 G HA2 0.235 4.195 3.960 -0.000 0.000 0.133 131 G HA3 0.235 4.195 3.960 -0.000 0.000 0.133 131 G C 0.712 175.605 174.900 -0.011 0.000 1.397 131 G CA 0.737 45.831 45.100 -0.009 0.000 1.001 131 G HN 1.524 nan 8.290 nan 0.000 0.325 132 S N 2.426 118.121 115.700 -0.008 0.000 2.525 132 S HA 0.193 4.663 4.470 -0.000 0.000 0.282 132 S C -0.998 173.593 174.600 -0.015 0.000 1.324 132 S CA 0.750 58.944 58.200 -0.009 0.000 1.025 132 S CB 0.795 63.992 63.200 -0.005 0.000 0.820 132 S HN 0.469 nan 8.310 nan 0.000 0.514 133 P HA 0.231 nan 4.420 nan 0.000 0.249 133 P C -0.076 177.210 177.300 -0.023 0.000 1.593 133 P CA -0.099 62.989 63.100 -0.020 0.000 0.896 133 P CB -0.730 30.961 31.700 -0.015 0.000 1.581 134 K N 0.362 120.748 120.400 -0.022 0.000 2.234 134 K HA 0.612 4.932 4.320 -0.000 0.000 0.282 134 K C 0.289 176.867 176.600 -0.038 0.000 1.039 134 K CA -0.402 55.870 56.287 -0.025 0.000 0.928 134 K CB 0.566 33.058 32.500 -0.014 0.000 1.039 134 K HN 0.268 nan 8.250 nan 0.000 0.470 135 A N 4.581 127.373 122.820 -0.047 0.000 2.331 135 A HA 0.636 4.956 4.320 -0.000 0.000 0.283 135 A C -1.653 175.886 177.584 -0.075 0.000 1.142 135 A CA -1.331 50.665 52.037 -0.068 0.000 0.812 135 A CB -0.281 18.676 19.000 -0.073 0.000 1.074 135 A HN 0.786 nan 8.150 nan 0.000 0.497 136 P HA 0.045 nan 4.420 nan 0.000 0.271 136 P C -0.658 176.584 177.300 -0.096 0.000 1.212 136 P CA 0.273 63.326 63.100 -0.078 0.000 0.788 136 P CB 0.393 32.030 31.700 -0.105 0.000 0.865 137 Q N -0.022 119.737 119.800 -0.069 0.000 2.372 137 Q HA 0.640 4.980 4.340 -0.000 0.000 0.273 137 Q C -1.895 174.028 176.000 -0.127 0.000 1.078 137 Q CA -0.700 55.025 55.803 -0.131 0.000 0.806 137 Q CB 1.309 30.001 28.738 -0.078 0.000 1.332 137 Q HN 0.243 nan 8.270 nan 0.000 0.435 138 L N 3.143 124.208 121.223 -0.264 0.000 2.381 138 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 138 L C -1.572 175.099 176.870 -0.331 0.000 0.997 138 L CA -0.383 54.357 54.840 -0.167 0.000 0.818 138 L CB 1.856 43.840 42.059 -0.125 0.000 1.310 138 L HN 0.738 nan 8.230 nan 0.000 0.416 139 Y N 1.559 121.874 120.300 0.026 0.000 2.425 139 Y HA 0.817 5.367 4.550 -0.000 0.000 0.344 139 Y C 0.431 176.332 175.900 0.002 0.000 0.969 139 Y CA -0.761 57.352 58.100 0.022 0.000 1.052 139 Y CB 1.714 40.203 38.460 0.048 0.000 1.215 139 Y HN 0.520 nan 8.280 nan 0.000 0.451 140 R N 2.428 123.025 120.500 0.162 0.000 2.513 140 R HA 0.846 5.186 4.340 -0.000 0.000 0.301 140 R C -1.919 174.416 176.300 0.057 0.000 0.968 140 R CA -0.684 55.455 56.100 0.066 0.000 0.872 140 R CB 0.654 30.974 30.300 0.034 0.000 1.177 140 R HN 0.654 nan 8.270 nan 0.000 0.444 141 I N 1.360 121.933 120.570 0.006 0.000 2.498 141 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 141 I C 0.825 176.933 176.117 -0.016 0.000 1.032 141 I CA -0.805 60.492 61.300 -0.005 0.000 1.073 141 I CB 2.401 40.395 38.000 -0.010 0.000 1.251 141 I HN 0.772 nan 8.210 nan 0.000 0.426 142 T N 1.177 115.701 114.554 -0.050 0.000 2.934 142 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 142 T C 1.109 175.741 174.700 -0.113 0.000 1.005 142 T CA -0.424 61.642 62.100 -0.057 0.000 1.041 142 T CB 0.609 69.358 68.868 -0.198 0.000 1.042 142 T HN 0.619 nan 8.240 nan 0.000 0.505 143 Y N 0.566 120.859 120.300 -0.010 0.000 2.588 143 Y HA -0.056 4.494 4.550 0.000 0.000 0.279 143 Y C 1.099 176.943 175.900 -0.095 0.000 1.171 143 Y CA 1.070 59.193 58.100 0.038 0.000 1.425 143 Y CB -0.941 37.575 38.460 0.093 0.000 0.960 143 Y HN 0.713 nan 8.280 nan 0.000 0.585 144 D N -0.720 119.177 120.400 -0.838 0.000 2.563 144 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 144 D C 1.194 177.201 176.300 -0.489 0.000 1.282 144 D CA 0.029 53.428 54.000 -1.002 0.000 0.816 144 D CB -0.057 39.728 40.800 -1.691 0.000 1.066 144 D HN 0.434 nan 8.370 nan 0.000 0.501 145 G N 0.335 108.975 108.800 -0.267 0.000 2.291 145 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.271 145 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.271 145 G C -0.297 174.523 174.900 -0.134 0.000 1.099 145 G CA 0.129 45.146 45.100 -0.139 0.000 0.919 145 G HN 0.380 nan 8.290 nan 0.000 0.496 146 S N 0.522 116.135 115.700 -0.144 0.000 2.502 146 S HA 0.817 5.287 4.470 -0.000 0.000 0.304 146 S C 0.157 174.735 174.600 -0.037 0.000 1.097 146 S CA -0.740 57.399 58.200 -0.101 0.000 1.045 146 S CB 2.020 65.133 63.200 -0.146 0.000 1.019 146 S HN 0.962 nan 8.310 nan 0.000 0.481 147 I N 0.615 121.189 120.570 0.007 0.000 2.740 147 I HA 0.893 5.063 4.170 -0.000 0.000 0.303 147 I C -0.585 175.577 176.117 0.076 0.000 1.044 147 I CA -1.446 59.897 61.300 0.071 0.000 1.064 147 I CB 0.878 38.951 38.000 0.122 0.000 1.249 147 I HN 0.465 nan 8.210 nan 0.000 0.433 148 V N 0.240 120.213 119.914 0.099 0.000 2.888 148 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 148 V C -0.958 175.122 176.094 -0.024 0.000 1.114 148 V CA -0.701 61.622 62.300 0.038 0.000 0.940 148 V CB 2.030 33.858 31.823 0.008 0.000 1.021 148 V HN 0.840 nan 8.190 nan 0.000 0.426 149 D N 1.259 121.596 120.400 -0.105 0.000 2.494 149 D HA 0.285 4.925 4.640 -0.000 0.000 0.217 149 D C -0.239 175.906 176.300 -0.258 0.000 1.153 149 D CA -0.125 53.690 54.000 -0.309 0.000 0.954 149 D CB 1.680 42.345 40.800 -0.226 0.000 1.034 149 D HN 0.690 nan 8.370 nan 0.000 0.518 150 E N 1.079 121.123 120.200 -0.261 0.000 2.229 150 E HA 0.082 4.432 4.350 -0.000 0.000 0.283 150 E C 0.584 177.033 176.600 -0.252 0.000 1.030 150 E CA -0.159 56.132 56.400 -0.182 0.000 0.836 150 E CB 1.220 30.864 29.700 -0.093 0.000 1.068 150 E HN 0.274 nan 8.360 nan 0.000 0.401 151 Q N 2.516 122.132 119.800 -0.307 0.000 2.396 151 Q HA 0.034 4.374 4.340 -0.000 0.000 0.209 151 Q C 0.583 176.312 176.000 -0.451 0.000 0.906 151 Q CA 0.239 55.803 55.803 -0.399 0.000 0.927 151 Q CB 0.502 28.952 28.738 -0.480 0.000 1.069 151 Q HN 0.615 nan 8.270 nan 0.000 0.523 152 H N -0.873 118.097 119.070 -0.165 0.000 2.343 152 H HA 0.220 4.776 4.556 -0.000 0.000 0.322 152 H C 0.043 174.944 175.328 -0.712 0.000 1.194 152 H CA 0.652 56.500 56.048 -0.332 0.000 1.780 152 H CB 0.332 30.180 29.762 0.144 0.000 1.521 152 H HN -0.067 nan 8.280 nan 0.000 0.638 153 F N -0.685 119.330 119.950 0.108 0.000 2.643 153 F HA 0.553 5.080 4.527 -0.000 0.000 0.314 153 F C -0.616 175.184 175.800 -0.000 0.000 1.096 153 F CA -1.111 56.903 58.000 0.022 0.000 0.953 153 F CB 1.729 40.735 39.000 0.010 0.000 1.345 153 F HN -0.237 nan 8.300 nan 0.000 0.468 154 V N 1.745 121.757 119.914 0.164 0.000 2.808 154 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 154 V C -1.129 175.004 176.094 0.065 0.000 1.099 154 V CA -0.784 61.567 62.300 0.085 0.000 0.920 154 V CB 2.107 33.952 31.823 0.036 0.000 1.014 154 V HN 0.604 nan 8.190 nan 0.000 0.425 155 V N 5.604 125.547 119.914 0.047 0.000 2.735 155 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 155 V C -0.285 175.823 176.094 0.022 0.000 1.061 155 V CA -0.405 61.913 62.300 0.030 0.000 0.913 155 V CB 1.891 33.725 31.823 0.020 0.000 1.005 155 V HN 0.992 nan 8.190 nan 0.000 0.428 156 M N 2.399 122.008 119.600 0.016 0.000 2.603 156 M HA 0.891 5.371 4.480 -0.000 0.000 0.275 156 M C -0.182 176.125 176.300 0.013 0.000 1.226 156 M CA -0.302 55.006 55.300 0.014 0.000 0.870 156 M CB 2.198 34.800 32.600 0.004 0.000 1.716 156 M HN 1.288 nan 8.290 nan 0.000 0.482 157 G N 0.002 108.814 108.800 0.020 0.000 2.690 157 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 157 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 157 G C 0.201 175.113 174.900 0.020 0.000 1.277 157 G CA -0.032 45.082 45.100 0.023 0.000 0.799 157 G HN 2.452 nan 8.290 nan 0.000 0.613 158 G N -0.303 108.509 108.800 0.020 0.000 2.652 158 G HA2 0.191 4.151 3.960 -0.000 0.000 0.318 158 G HA3 0.191 4.151 3.960 -0.000 0.000 0.318 158 G C 0.976 175.882 174.900 0.011 0.000 1.295 158 G CA 2.068 47.177 45.100 0.015 0.000 0.999 158 G HN 2.814 nan 8.290 nan 0.000 0.548 159 T N -2.151 112.408 114.554 0.008 0.000 2.832 159 T HA 0.576 4.926 4.350 -0.000 0.000 0.313 159 T C 1.482 176.184 174.700 0.004 0.000 1.035 159 T CA 0.737 62.840 62.100 0.006 0.000 0.950 159 T CB 0.991 69.861 68.868 0.003 0.000 0.984 159 T HN 1.358 nan 8.240 nan 0.000 0.486 160 T N 0.662 115.221 114.554 0.007 0.000 2.737 160 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 160 T C 2.179 176.878 174.700 -0.000 0.000 1.038 160 T CA 1.360 63.464 62.100 0.006 0.000 1.144 160 T CB -1.132 67.744 68.868 0.013 0.000 0.866 160 T HN 0.771 nan 8.240 nan 0.000 0.434 161 E N 3.295 123.495 120.200 0.001 0.000 2.132 161 E HA -0.237 4.113 4.350 -0.000 0.000 0.218 161 E C 0.671 177.264 176.600 -0.011 0.000 1.058 161 E CA 2.302 58.699 56.400 -0.004 0.000 0.882 161 E CB -2.746 26.953 29.700 -0.002 0.000 0.774 161 E HN 0.725 nan 8.360 nan 0.000 0.467 162 P HA -0.069 nan 4.420 nan 0.000 0.215 162 P C 1.792 179.076 177.300 -0.026 0.000 1.157 162 P CA 1.705 64.794 63.100 -0.019 0.000 0.863 162 P CB -0.241 31.450 31.700 -0.015 0.000 0.787 163 I N -0.282 120.274 120.570 -0.023 0.000 2.394 163 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 163 I C 2.692 178.784 176.117 -0.041 0.000 1.136 163 I CA 1.117 62.398 61.300 -0.031 0.000 1.425 163 I CB -1.012 36.976 38.000 -0.021 0.000 1.079 163 I HN -0.098 nan 8.210 nan 0.000 0.425 164 A N 1.762 124.565 122.820 -0.029 0.000 1.841 164 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 164 A C 2.540 180.095 177.584 -0.050 0.000 1.199 164 A CA 2.959 54.979 52.037 -0.029 0.000 0.621 164 A CB -1.408 17.585 19.000 -0.012 0.000 0.835 164 A HN 0.501 nan 8.150 nan 0.000 0.445 165 T N -1.864 112.664 114.554 -0.043 0.000 2.788 165 T HA 0.057 4.407 4.350 -0.000 0.000 0.268 165 T C 1.792 176.447 174.700 -0.075 0.000 1.044 165 T CA 1.551 63.619 62.100 -0.053 0.000 1.139 165 T CB -0.720 68.124 68.868 -0.039 0.000 0.867 165 T HN 0.769 nan 8.240 nan 0.000 0.454 166 A N 0.571 123.348 122.820 -0.071 0.000 2.272 166 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 166 A C 2.205 179.714 177.584 -0.126 0.000 1.183 166 A CA 1.143 53.130 52.037 -0.084 0.000 0.719 166 A CB -0.709 18.251 19.000 -0.067 0.000 0.771 166 A HN 0.557 nan 8.150 nan 0.000 0.484 167 M N -2.593 116.913 119.600 -0.156 0.000 2.627 167 M HA 0.050 4.530 4.480 -0.000 0.000 0.236 167 M C 2.561 178.691 176.300 -0.282 0.000 1.483 167 M CA 1.019 56.160 55.300 -0.265 0.000 1.139 167 M CB -0.585 31.844 32.600 -0.284 0.000 1.399 167 M HN 0.435 nan 8.290 nan 0.000 0.549 168 R N 1.601 121.993 120.500 -0.180 0.000 2.154 168 R HA -0.089 4.251 4.340 -0.000 0.000 0.248 168 R C 1.196 177.411 176.300 -0.141 0.000 1.155 168 R CA 2.180 58.197 56.100 -0.140 0.000 0.979 168 R CB -2.140 28.114 30.300 -0.078 0.000 0.869 168 R HN 0.624 nan 8.270 nan 0.000 0.452 169 E N -0.618 119.502 120.200 -0.133 0.000 3.312 169 E HA 0.558 4.908 4.350 -0.000 0.000 0.215 169 E C 0.357 176.878 176.600 -0.131 0.000 1.160 169 E CA 0.158 56.491 56.400 -0.111 0.000 1.267 169 E CB -0.042 29.610 29.700 -0.079 0.000 1.361 169 E HN 0.592 nan 8.360 nan 0.000 0.433 170 S N -2.379 113.213 115.700 -0.180 0.000 2.848 170 S HA 0.208 4.678 4.470 -0.000 0.000 0.163 170 S C 0.089 174.535 174.600 -0.257 0.000 0.810 170 S CA 0.526 58.613 58.200 -0.187 0.000 1.607 170 S CB -1.053 62.036 63.200 -0.184 0.000 1.189 170 S HN 1.336 nan 8.310 nan 0.000 0.610 171 Y N 0.982 121.082 120.300 -0.335 0.000 2.323 171 Y HA 0.841 5.391 4.550 -0.000 0.000 0.331 171 Y C 0.128 175.992 175.900 -0.059 0.000 1.092 171 Y CA -0.421 57.443 58.100 -0.394 0.000 1.150 171 Y CB 0.648 38.605 38.460 -0.838 0.000 1.200 171 Y HN 0.819 nan 8.280 nan 0.000 0.472 172 R N 1.827 122.404 120.500 0.128 0.000 2.510 172 R HA 0.785 5.125 4.340 -0.000 0.000 0.287 172 R C -0.034 176.372 176.300 0.176 0.000 1.084 172 R CA -0.339 55.828 56.100 0.112 0.000 0.934 172 R CB 0.428 30.757 30.300 0.049 0.000 1.201 172 R HN 2.642 nan 8.270 nan 0.000 0.431 173 A N 0.621 123.518 122.820 0.128 0.000 2.482 173 A HA 0.423 4.743 4.320 -0.000 0.000 0.249 173 A C 1.588 179.230 177.584 0.096 0.000 1.114 173 A CA 1.567 53.668 52.037 0.107 0.000 0.797 173 A CB -0.801 18.245 19.000 0.077 0.000 1.067 173 A HN 2.555 nan 8.150 nan 0.000 0.514 174 D N -1.770 118.679 120.400 0.081 0.000 3.044 174 D HA -0.183 4.457 4.640 -0.000 0.000 0.223 174 D C 0.292 176.669 176.300 0.128 0.000 1.191 174 D CA 1.338 55.386 54.000 0.080 0.000 0.881 174 D CB -2.272 38.559 40.800 0.050 0.000 1.115 174 D HN 0.961 nan 8.370 nan 0.000 0.408 175 L N 0.381 121.703 121.223 0.165 0.000 2.578 175 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 175 L C 0.838 177.816 176.870 0.179 0.000 1.227 175 L CA 0.172 55.101 54.840 0.147 0.000 0.900 175 L CB 0.745 42.891 42.059 0.144 0.000 1.144 175 L HN 0.495 nan 8.230 nan 0.000 0.496 176 D N 2.884 123.338 120.400 0.089 0.000 2.400 176 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 176 D C 1.036 177.311 176.300 -0.042 0.000 1.157 176 D CA 0.555 54.603 54.000 0.079 0.000 0.889 176 D CB 1.270 42.087 40.800 0.029 0.000 1.199 176 D HN 0.383 nan 8.370 nan 0.000 0.436 177 L N 3.039 124.246 121.223 -0.026 0.000 1.994 177 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 177 L C 2.639 179.354 176.870 -0.257 0.000 1.071 177 L CA 2.887 57.534 54.840 -0.322 0.000 0.745 177 L CB -2.284 39.777 42.059 0.003 0.000 0.892 177 L HN 0.783 nan 8.230 nan 0.000 0.431 178 E N -0.221 119.912 120.200 -0.111 0.000 2.130 178 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 178 E C 2.440 178.979 176.600 -0.101 0.000 0.998 178 E CA 2.591 58.939 56.400 -0.087 0.000 0.806 178 E CB -1.044 28.630 29.700 -0.043 0.000 0.738 178 E HN 1.297 nan 8.360 nan 0.000 0.459 179 A N 0.246 123.007 122.820 -0.099 0.000 1.970 179 A HA 0.469 4.789 4.320 -0.000 0.000 0.216 179 A C 2.755 180.268 177.584 -0.119 0.000 1.170 179 A CA 1.701 53.687 52.037 -0.085 0.000 0.645 179 A CB -0.338 18.633 19.000 -0.049 0.000 0.816 179 A HN 0.962 nan 8.150 nan 0.000 0.447 180 A N -0.432 122.264 122.820 -0.207 0.000 2.015 180 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 180 A C 2.127 179.582 177.584 -0.215 0.000 1.163 180 A CA 1.535 53.424 52.037 -0.247 0.000 0.646 180 A CB -0.646 18.011 19.000 -0.571 0.000 0.806 180 A HN 0.311 nan 8.150 nan 0.000 0.448 181 V N -0.135 119.647 119.914 -0.219 0.000 2.307 181 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 181 V C 2.805 178.840 176.094 -0.099 0.000 1.045 181 V CA 1.883 64.094 62.300 -0.149 0.000 1.024 181 V CB -1.433 30.314 31.823 -0.126 0.000 0.651 181 V HN 0.577 nan 8.190 nan 0.000 0.449 182 G N 0.448 109.194 108.800 -0.091 0.000 2.511 182 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 182 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 182 G C 1.486 176.343 174.900 -0.072 0.000 1.218 182 G CA 1.061 46.119 45.100 -0.069 0.000 0.788 182 G HN 0.291 nan 8.290 nan 0.000 0.560 183 I N 2.072 122.593 120.570 -0.081 0.000 2.141 183 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 183 I C 3.151 179.211 176.117 -0.095 0.000 1.035 183 I CA 1.848 63.091 61.300 -0.094 0.000 1.302 183 I CB -1.365 36.576 38.000 -0.100 0.000 1.006 183 I HN 0.305 nan 8.210 nan 0.000 0.413 184 A N -0.008 122.765 122.820 -0.077 0.000 1.832 184 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 184 A C 2.511 180.065 177.584 -0.050 0.000 1.204 184 A CA 1.619 53.620 52.037 -0.059 0.000 0.606 184 A CB -1.333 17.643 19.000 -0.039 0.000 0.849 184 A HN 0.241 nan 8.150 nan 0.000 0.445 185 V N 1.177 121.063 119.914 -0.047 0.000 2.428 185 V HA -0.351 3.769 4.120 -0.000 0.000 0.255 185 V C 2.508 178.580 176.094 -0.036 0.000 1.080 185 V CA 3.175 65.453 62.300 -0.036 0.000 1.083 185 V CB -1.580 30.222 31.823 -0.036 0.000 0.665 185 V HN 0.829 nan 8.190 nan 0.000 0.461 186 N N -0.361 118.312 118.700 -0.046 0.000 2.048 186 N HA -0.091 4.649 4.740 -0.000 0.000 0.193 186 N C 2.165 177.648 175.510 -0.044 0.000 1.061 186 N CA 2.321 55.344 53.050 -0.045 0.000 0.849 186 N CB -1.281 37.174 38.487 -0.053 0.000 1.044 186 N HN 0.793 nan 8.380 nan 0.000 0.429 187 A N 0.349 123.135 122.820 -0.056 0.000 1.985 187 A HA 0.056 4.376 4.320 -0.000 0.000 0.223 187 A C 2.865 180.426 177.584 -0.038 0.000 1.189 187 A CA 3.364 55.368 52.037 -0.056 0.000 0.658 187 A CB -1.418 17.536 19.000 -0.077 0.000 0.820 187 A HN 1.473 nan 8.150 nan 0.000 0.464 188 L N -1.394 119.810 121.223 -0.032 0.000 2.017 188 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 188 L C 3.043 179.903 176.870 -0.017 0.000 1.073 188 L CA 3.262 58.091 54.840 -0.019 0.000 0.745 188 L CB -2.446 39.604 42.059 -0.014 0.000 0.894 188 L HN 0.776 nan 8.230 nan 0.000 0.432 189 R N 0.024 120.512 120.500 -0.020 0.000 2.152 189 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 189 R C 2.004 178.294 176.300 -0.017 0.000 1.117 189 R CA 1.743 57.833 56.100 -0.017 0.000 0.981 189 R CB -1.928 28.361 30.300 -0.019 0.000 0.870 189 R HN 1.359 nan 8.270 nan 0.000 0.451 190 Q N 0.359 120.145 119.800 -0.022 0.000 3.179 190 Q HA 0.488 4.828 4.340 -0.000 0.000 0.328 190 Q C 1.100 177.089 176.000 -0.018 0.000 1.336 190 Q CA 0.240 56.030 55.803 -0.022 0.000 0.939 190 Q CB -0.923 27.797 28.738 -0.029 0.000 1.658 190 Q HN 1.166 nan 8.270 nan 0.000 0.486 191 G N -2.070 106.723 108.800 -0.013 0.000 4.511 191 G HA2 0.460 4.420 3.960 -0.000 0.000 0.220 191 G HA3 0.460 4.420 3.960 -0.000 0.000 0.220 191 G C 0.333 175.229 174.900 -0.006 0.000 0.733 191 G CA 0.543 45.637 45.100 -0.009 0.000 0.897 191 G HN 1.564 nan 8.290 nan 0.000 0.691 202 D N -0.295 120.104 120.400 -0.002 0.000 2.825 202 D HA 0.447 5.087 4.640 -0.000 0.000 0.294 202 D C 0.201 176.500 176.300 -0.003 0.000 1.651 202 D CA 0.810 54.808 54.000 -0.003 0.000 0.847 202 D CB 1.099 41.895 40.800 -0.008 0.000 1.389 202 D HN 0.434 nan 8.370 nan 0.000 0.426 203 V N 0.866 120.780 119.914 0.000 0.000 3.432 203 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 203 V C 1.300 177.395 176.094 0.003 0.000 1.107 203 V CA 0.529 62.829 62.300 0.001 0.000 1.153 203 V CB 0.340 32.165 31.823 0.003 0.000 1.072 203 V HN 0.169 nan 8.190 nan 0.000 0.485 204 A N 2.183 125.005 122.820 0.003 0.000 2.711 204 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 204 A C 1.020 178.610 177.584 0.011 0.000 1.607 204 A CA 1.116 53.156 52.037 0.005 0.000 1.370 204 A CB -0.825 18.177 19.000 0.004 0.000 0.934 204 A HN 1.300 nan 8.150 nan 0.000 0.628 205 S N 0.457 116.165 115.700 0.013 0.000 2.080 205 S HA 0.640 5.110 4.470 -0.000 0.000 0.162 205 S C -0.459 174.155 174.600 0.023 0.000 1.618 205 S CA -0.490 57.721 58.200 0.018 0.000 1.200 205 S CB -0.911 62.298 63.200 0.015 0.000 1.135 205 S HN 0.475 nan 8.310 nan 0.000 0.455 206 L N 0.070 121.310 121.223 0.027 0.000 2.801 206 L HA 0.877 5.217 4.340 -0.000 0.000 0.264 206 L C -0.341 176.553 176.870 0.041 0.000 1.086 206 L CA -1.287 53.573 54.840 0.034 0.000 0.920 206 L CB 1.054 43.129 42.059 0.027 0.000 1.529 206 L HN 0.200 nan 8.230 nan 0.000 0.399 207 E N 0.205 120.434 120.200 0.049 0.000 2.199 207 E HA 0.738 5.088 4.350 -0.000 0.000 0.265 207 E C -1.345 175.279 176.600 0.039 0.000 0.882 207 E CA -0.609 55.816 56.400 0.041 0.000 0.759 207 E CB 2.179 31.913 29.700 0.058 0.000 1.148 207 E HN 0.416 nan 8.360 nan 0.000 0.412 208 V N 0.373 120.299 119.914 0.020 0.000 2.735 208 V HA 0.992 5.112 4.120 -0.000 0.000 0.310 208 V C 0.004 176.097 176.094 -0.001 0.000 1.061 208 V CA -0.058 62.261 62.300 0.031 0.000 0.913 208 V CB 1.445 33.275 31.823 0.010 0.000 1.005 208 V HN 1.369 nan 8.190 nan 0.000 0.428 209 A N 2.935 125.769 122.820 0.022 0.000 2.602 209 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 209 A C -1.563 176.021 177.584 -0.000 0.000 1.114 209 A CA -0.540 51.428 52.037 -0.116 0.000 0.683 209 A CB 2.183 20.978 19.000 -0.342 0.000 1.281 209 A HN 1.574 nan 8.150 nan 0.000 0.416 210 V N 0.075 119.896 119.914 -0.155 0.000 2.969 210 V HA 0.638 4.758 4.120 -0.000 0.000 0.304 210 V C -1.942 174.116 176.094 -0.060 0.000 1.192 210 V CA -0.568 61.745 62.300 0.023 0.000 0.962 210 V CB 1.860 33.750 31.823 0.112 0.000 1.045 210 V HN 1.003 nan 8.190 nan 0.000 0.428 211 L N 4.792 126.072 121.223 0.095 0.000 2.328 211 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 211 L C -0.086 176.793 176.870 0.016 0.000 1.111 211 L CA 0.230 55.142 54.840 0.119 0.000 0.909 211 L CB 0.449 42.656 42.059 0.247 0.000 1.277 211 L HN 0.706 nan 8.230 nan 0.000 0.433 212 D N 2.254 122.656 120.400 0.003 0.000 2.374 212 D HA -0.014 4.626 4.640 -0.000 0.000 0.240 212 D C 0.953 177.232 176.300 -0.034 0.000 1.229 212 D CA 0.249 54.228 54.000 -0.036 0.000 0.895 212 D CB 0.848 41.644 40.800 -0.008 0.000 1.046 212 D HN 0.522 nan 8.370 nan 0.000 0.498 213 Q N 2.234 121.988 119.800 -0.077 0.000 2.508 213 Q HA -0.150 4.190 4.340 -0.000 0.000 0.214 213 Q C 1.499 177.475 176.000 -0.039 0.000 0.979 213 Q CA 0.841 56.611 55.803 -0.055 0.000 0.911 213 Q CB 0.276 28.962 28.738 -0.086 0.000 0.969 213 Q HN 0.542 nan 8.270 nan 0.000 0.504 214 S N -0.593 115.084 115.700 -0.038 0.000 2.357 214 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 214 S C 0.929 175.524 174.600 -0.008 0.000 1.031 214 S CA -0.143 58.043 58.200 -0.022 0.000 0.982 214 S CB -0.063 63.126 63.200 -0.018 0.000 0.853 214 S HN 0.178 nan 8.310 nan 0.000 0.458 215 R N 3.260 123.760 120.500 0.000 0.000 2.638 215 R HA 0.152 4.492 4.340 -0.000 0.000 0.268 215 R C -1.253 175.051 176.300 0.007 0.000 1.006 215 R CA -0.700 55.406 56.100 0.010 0.000 1.088 215 R CB 0.275 30.590 30.300 0.024 0.000 0.950 215 R HN 0.336 nan 8.270 nan 0.000 0.419 216 P HA -0.044 nan 4.420 nan 0.000 0.219 216 P C 0.390 177.689 177.300 -0.002 0.000 1.154 216 P CA 1.277 64.379 63.100 0.002 0.000 0.826 216 P CB 0.323 32.023 31.700 0.001 0.000 0.795 217 R N -0.186 120.312 120.500 -0.004 0.000 1.895 217 R HA 0.461 4.801 4.340 -0.000 0.000 0.129 217 R C 2.796 179.083 176.300 -0.021 0.000 2.021 217 R CA 1.320 57.406 56.100 -0.022 0.000 1.709 217 R CB -1.724 28.559 30.300 -0.029 0.000 1.397 217 R HN 0.042 nan 8.270 nan 0.000 0.484 218 R N -0.873 119.619 120.500 -0.014 0.000 2.227 218 R HA -0.065 4.275 4.340 -0.000 0.000 0.246 218 R C 2.458 178.802 176.300 0.073 0.000 1.119 218 R CA 4.073 60.181 56.100 0.014 0.000 0.930 218 R CB -1.879 28.450 30.300 0.049 0.000 0.912 218 R HN 2.546 nan 8.270 nan 0.000 0.435 219 A N -3.268 119.603 122.820 0.085 0.000 3.413 219 A HA -0.082 4.238 4.320 -0.000 0.000 0.268 219 A C 0.550 178.248 177.584 0.190 0.000 1.128 219 A CA 1.440 53.541 52.037 0.107 0.000 1.062 219 A CB -2.197 16.859 19.000 0.094 0.000 1.121 219 A HN 1.925 nan 8.150 nan 0.000 0.895 220 F N -0.995 118.979 119.950 0.041 0.000 2.539 220 F HA 0.693 5.220 4.527 -0.000 0.000 0.328 220 F C -0.160 175.668 175.800 0.046 0.000 1.148 220 F CA 0.479 58.516 58.000 0.062 0.000 0.940 220 F CB 0.998 40.028 39.000 0.051 0.000 1.194 220 F HN 0.857 nan 8.300 nan 0.000 0.438 221 R N 4.226 124.616 120.500 -0.182 0.000 2.771 221 R HA 0.890 5.230 4.340 -0.000 0.000 0.274 221 R C -1.395 174.727 176.300 -0.297 0.000 0.987 221 R CA -1.125 54.930 56.100 -0.075 0.000 0.908 221 R CB 1.504 31.802 30.300 -0.003 0.000 1.213 221 R HN 0.777 nan 8.270 nan 0.000 0.468 222 R N 2.198 122.627 120.500 -0.118 0.000 2.393 222 R HA 0.559 4.899 4.340 -0.000 0.000 0.310 222 R C -0.282 175.989 176.300 -0.048 0.000 0.968 222 R CA -0.935 55.096 56.100 -0.114 0.000 0.867 222 R CB 1.516 31.791 30.300 -0.042 0.000 1.124 222 R HN 0.464 nan 8.270 nan 0.000 0.450 223 I N 3.241 123.784 120.570 -0.044 0.000 2.406 223 I HA 0.094 4.264 4.170 -0.000 0.000 0.293 223 I C 1.274 177.386 176.117 -0.008 0.000 1.101 223 I CA 0.048 61.337 61.300 -0.018 0.000 1.334 223 I CB -0.196 37.795 38.000 -0.016 0.000 1.421 223 I HN 0.815 nan 8.210 nan 0.000 0.513 224 A N 6.025 128.847 122.820 0.003 0.000 2.238 224 A HA 0.424 4.744 4.320 -0.000 0.000 0.276 224 A C 1.555 179.146 177.584 0.012 0.000 1.464 224 A CA 0.664 52.709 52.037 0.012 0.000 0.835 224 A CB -0.688 18.324 19.000 0.020 0.000 1.277 224 A HN 0.777 nan 8.150 nan 0.000 0.534 225 G N -2.220 106.590 108.800 0.017 0.000 2.473 225 G HA2 0.039 3.999 3.960 -0.000 0.000 0.212 225 G HA3 0.039 3.999 3.960 -0.000 0.000 0.212 225 G C 1.282 176.188 174.900 0.010 0.000 1.211 225 G CA 1.254 46.362 45.100 0.014 0.000 0.813 225 G HN 0.642 nan 8.290 nan 0.000 0.541 226 T N 1.597 116.158 114.554 0.011 0.000 2.848 226 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 226 T C 2.249 176.953 174.700 0.006 0.000 1.081 226 T CA 1.590 63.695 62.100 0.009 0.000 1.125 226 T CB -0.159 68.715 68.868 0.010 0.000 0.848 226 T HN 0.396 nan 8.240 nan 0.000 0.503 227 A N -0.514 122.309 122.820 0.006 0.000 2.343 227 A HA 0.479 4.799 4.320 -0.000 0.000 0.223 227 A C 1.981 179.564 177.584 -0.002 0.000 1.214 227 A CA -0.189 51.850 52.037 0.003 0.000 0.900 227 A CB -0.151 18.852 19.000 0.005 0.000 0.942 227 A HN 0.449 nan 8.150 nan 0.000 0.507 228 L N -0.587 120.635 121.223 -0.002 0.000 2.131 228 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 228 L C 2.241 179.105 176.870 -0.009 0.000 1.087 228 L CA 0.740 55.575 54.840 -0.007 0.000 0.767 228 L CB -0.200 41.857 42.059 -0.004 0.000 0.917 228 L HN 0.348 nan 8.230 nan 0.000 0.441 229 E N 0.843 121.040 120.200 -0.005 0.000 2.063 229 E HA -0.338 4.012 4.350 -0.000 0.000 0.221 229 E C 1.467 178.061 176.600 -0.010 0.000 1.052 229 E CA 1.926 58.322 56.400 -0.006 0.000 0.891 229 E CB -0.993 28.706 29.700 -0.003 0.000 0.792 229 E HN 0.673 nan 8.360 nan 0.000 0.482 230 Q N 0.820 120.615 119.800 -0.009 0.000 2.185 230 Q HA 0.047 4.387 4.340 -0.000 0.000 0.179 230 Q C 1.184 177.173 176.000 -0.018 0.000 0.810 230 Q CA 0.407 56.204 55.803 -0.011 0.000 1.021 230 Q CB -0.311 28.422 28.738 -0.007 0.000 1.244 230 Q HN 0.312 nan 8.270 nan 0.000 0.404 231 L N -1.397 119.812 121.223 -0.023 0.000 2.824 231 L HA 0.206 4.546 4.340 -0.000 0.000 0.284 231 L C 0.085 176.931 176.870 -0.040 0.000 1.031 231 L CA -0.313 54.505 54.840 -0.035 0.000 1.226 231 L CB 0.994 43.029 42.059 -0.040 0.000 2.283 231 L HN 0.200 nan 8.230 nan 0.000 0.569 232 V N 4.307 124.202 119.914 -0.031 0.000 2.432 232 V HA 0.401 4.521 4.120 -0.000 0.000 0.271 232 V C -1.962 174.117 176.094 -0.025 0.000 1.046 232 V CA -1.432 60.851 62.300 -0.030 0.000 0.945 232 V CB 1.070 32.879 31.823 -0.022 0.000 0.992 232 V HN 0.012 nan 8.190 nan 0.000 0.471 233 P HA 0.382 nan 4.420 nan 0.000 0.279 233 P C -0.244 177.044 177.300 -0.020 0.000 1.239 233 P CA -0.245 62.840 63.100 -0.025 0.000 0.789 233 P CB 1.554 33.236 31.700 -0.029 0.000 0.933 234 A N 2.210 125.020 122.820 -0.017 0.000 2.260 234 A HA 0.509 4.829 4.320 -0.000 0.000 0.278 234 A C 0.859 178.434 177.584 -0.015 0.000 1.269 234 A CA 0.194 52.222 52.037 -0.014 0.000 0.824 234 A CB -0.914 18.079 19.000 -0.012 0.000 1.238 234 A HN 0.705 nan 8.150 nan 0.000 0.507 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440