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 2zgu_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSGFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.320 55.300 0.033 0.000 0.988 0 M CB 0.000 32.615 32.600 0.026 0.000 1.302 1 Q N 1.454 121.283 119.800 0.048 0.000 2.274 1 Q HA 0.556 0.932 4.340 -6.607 0.000 0.280 1 Q C 0.006 176.036 176.000 0.051 0.000 1.047 1 Q CA 0.903 56.744 55.803 0.063 0.000 0.907 1 Q CB 0.881 29.665 28.738 0.075 0.000 1.171 1 Q HN 0.710 nan 8.270 nan 0.000 0.381 2 G N 0.346 109.174 108.800 0.045 0.000 2.733 2 G HA2 0.702 0.698 3.960 -6.607 0.000 0.288 2 G HA3 0.702 0.698 3.960 -6.607 0.000 0.288 2 G C -1.480 173.392 174.900 -0.047 0.000 1.373 2 G CA -0.647 44.456 45.100 0.005 0.000 0.895 2 G HN 0.415 nan 8.290 nan 0.000 0.479 3 V N 1.057 120.903 119.914 -0.113 0.000 2.656 3 V HA 0.567 0.723 4.120 -6.607 0.000 0.307 3 V C -0.870 175.091 176.094 -0.221 0.000 1.051 3 V CA -1.018 61.127 62.300 -0.257 0.000 0.893 3 V CB 1.904 33.576 31.823 -0.252 0.000 0.999 3 V HN 0.699 nan 8.190 nan 0.000 0.426 4 N N 3.717 122.259 118.700 -0.263 0.000 2.260 4 N HA 0.642 1.418 4.740 -6.607 0.000 0.293 4 N C -1.409 173.861 175.510 -0.401 0.000 1.058 4 N CA -0.388 52.481 53.050 -0.302 0.000 0.824 4 N CB 2.979 41.365 38.487 -0.169 0.000 1.551 4 N HN 0.494 nan 8.380 nan 0.000 0.475 5 I N 2.240 122.484 120.570 -0.544 0.000 2.441 5 I HA 0.422 0.628 4.170 -6.607 0.000 0.295 5 I C -1.016 174.703 176.117 -0.664 0.000 0.994 5 I CA -0.568 60.477 61.300 -0.424 0.000 1.144 5 I CB 1.003 38.852 38.000 -0.252 0.000 1.314 5 I HN 0.380 nan 8.210 nan 0.000 0.445 6 Y N 3.144 123.426 120.300 -0.029 0.000 2.545 6 Y HA 0.454 1.033 4.550 -6.619 0.000 0.348 6 Y C -0.439 175.478 175.900 0.027 0.000 1.002 6 Y CA -0.906 57.195 58.100 0.002 0.000 1.039 6 Y CB 1.835 40.302 38.460 0.011 0.000 1.271 6 Y HN 0.432 nan 8.280 nan 0.000 0.467 7 N N 2.279 121.099 118.700 0.201 0.000 2.483 7 N HA 0.581 1.356 4.740 -6.607 0.000 0.267 7 N C -1.718 173.900 175.510 0.181 0.000 0.998 7 N CA -0.405 52.734 53.050 0.149 0.000 0.918 7 N CB 1.398 39.938 38.487 0.089 0.000 1.215 7 N HN 0.392 nan 8.380 nan 0.000 0.500 8 I N 1.402 122.099 120.570 0.211 0.000 2.382 8 I HA 0.322 0.527 4.170 -6.607 0.000 0.286 8 I C -0.050 176.242 176.117 0.293 0.000 1.002 8 I CA -0.617 60.831 61.300 0.246 0.000 1.135 8 I CB 1.538 39.726 38.000 0.313 0.000 1.288 8 I HN 0.331 nan 8.210 nan 0.000 0.448 9 S N 3.947 119.780 115.700 0.221 0.000 2.601 9 S HA 0.539 1.044 4.470 -6.607 0.000 0.271 9 S C 0.445 175.153 174.600 0.180 0.000 1.305 9 S CA -0.755 57.571 58.200 0.209 0.000 1.022 9 S CB 1.477 64.748 63.200 0.118 0.000 0.940 9 S HN 0.738 nan 8.310 nan 0.000 0.525 10 A N 1.132 124.019 122.820 0.112 0.000 2.524 10 A HA 0.487 0.843 4.320 -6.607 0.000 0.250 10 A C 1.421 178.926 177.584 -0.132 0.000 1.078 10 A CA 0.315 52.211 52.037 -0.235 0.000 0.761 10 A CB -1.203 17.666 19.000 -0.219 0.000 1.012 10 A HN 1.786 nan 8.150 nan 0.000 0.500 11 G N 1.754 110.458 108.800 -0.160 0.000 2.159 11 G HA2 -0.085 -0.089 3.960 -6.607 0.000 0.227 11 G HA3 -0.085 -0.089 3.960 -6.607 0.000 0.227 11 G C 0.414 175.304 174.900 -0.016 0.000 0.986 11 G CA 0.919 45.980 45.100 -0.066 0.000 0.651 11 G HN 2.188 nan 8.290 nan 0.000 0.523 12 T N -1.954 112.605 114.554 0.009 0.000 2.858 12 T HA 0.885 1.271 4.350 -6.607 0.000 0.285 12 T C -0.061 174.671 174.700 0.053 0.000 1.052 12 T CA 0.449 62.567 62.100 0.030 0.000 1.009 12 T CB 2.296 71.194 68.868 0.050 0.000 1.241 12 T HN 1.709 nan 8.240 nan 0.000 0.542 13 S N -0.701 115.014 115.700 0.025 0.000 2.618 13 S HA 0.812 1.318 4.470 -6.607 0.000 0.277 13 S C -0.783 173.815 174.600 -0.003 0.000 1.138 13 S CA -0.413 57.795 58.200 0.013 0.000 0.844 13 S CB 1.298 64.436 63.200 -0.103 0.000 1.127 13 S HN 1.915 nan 8.310 nan 0.000 0.474 14 V N -1.258 118.640 119.914 -0.026 0.000 2.925 14 V HA 0.763 0.918 4.120 -6.607 0.000 0.311 14 V C -1.750 174.262 176.094 -0.137 0.000 1.104 14 V CA -0.934 61.327 62.300 -0.065 0.000 0.954 14 V CB 1.514 33.292 31.823 -0.076 0.000 1.022 14 V HN 0.861 nan 8.190 nan 0.000 0.427 15 D N 3.742 124.080 120.400 -0.104 0.000 2.225 15 D HA 0.552 1.227 4.640 -6.607 0.000 0.248 15 D C -0.103 176.121 176.300 -0.126 0.000 1.096 15 D CA -0.124 53.819 54.000 -0.096 0.000 0.863 15 D CB 1.531 42.304 40.800 -0.045 0.000 1.156 15 D HN 0.671 nan 8.370 nan 0.000 0.450 16 L N 2.087 123.225 121.223 -0.143 0.000 2.360 16 L HA 0.230 0.606 4.340 -6.607 0.000 0.276 16 L C 1.514 178.423 176.870 0.065 0.000 1.121 16 L CA -0.501 54.272 54.840 -0.112 0.000 0.845 16 L CB 0.921 42.921 42.059 -0.098 0.000 1.143 16 L HN 0.559 nan 8.230 nan 0.000 0.452 17 A N 3.699 126.648 122.820 0.215 0.000 1.933 17 A HA 0.103 0.459 4.320 -6.607 0.000 0.218 17 A C 1.116 178.761 177.584 0.100 0.000 1.175 17 A CA 1.477 53.605 52.037 0.151 0.000 0.628 17 A CB -0.118 18.977 19.000 0.157 0.000 0.814 17 A HN 0.746 nan 8.150 nan 0.000 0.444 18 A N 0.554 123.444 122.820 0.117 0.000 2.340 18 A HA 0.624 0.980 4.320 -6.607 0.000 0.297 18 A C -2.718 174.907 177.584 0.068 0.000 1.195 18 A CA -1.818 50.265 52.037 0.076 0.000 0.769 18 A CB 0.726 19.766 19.000 0.066 0.000 1.163 18 A HN 0.210 nan 8.150 nan 0.000 0.472 19 P HA 0.142 nan 4.420 nan 0.000 0.268 19 P C -0.424 176.912 177.300 0.060 0.000 1.208 19 P CA 0.088 63.218 63.100 0.050 0.000 0.777 19 P CB 0.954 32.684 31.700 0.049 0.000 0.875 20 V N 2.381 122.334 119.914 0.065 0.000 2.328 20 V HA 0.312 0.467 4.120 -6.607 0.000 0.278 20 V C 0.867 177.025 176.094 0.107 0.000 1.021 20 V CA 0.235 62.584 62.300 0.081 0.000 0.838 20 V CB 0.862 32.727 31.823 0.070 0.000 0.999 20 V HN 0.755 nan 8.190 nan 0.000 0.447 21 T N 2.924 117.540 114.554 0.104 0.000 2.676 21 T HA 0.348 0.734 4.350 -6.607 0.000 0.269 21 T C 0.155 174.920 174.700 0.110 0.000 0.952 21 T CA -0.322 61.840 62.100 0.104 0.000 1.040 21 T CB 1.625 70.541 68.868 0.080 0.000 1.352 21 T HN 0.575 nan 8.240 nan 0.000 0.554 22 T N 1.537 116.146 114.554 0.091 0.000 2.866 22 T HA 0.384 0.770 4.350 -6.607 0.000 0.293 22 T C 1.278 176.049 174.700 0.118 0.000 1.005 22 T CA 1.295 63.452 62.100 0.096 0.000 1.162 22 T CB -0.279 68.632 68.868 0.073 0.000 0.968 22 T HN 1.230 nan 8.240 nan 0.000 0.530 23 G N 3.057 111.952 108.800 0.159 0.000 2.175 23 G HA2 -0.186 -0.190 3.960 -6.607 0.000 0.244 23 G HA3 -0.186 -0.190 3.960 -6.607 0.000 0.244 23 G C -0.178 174.826 174.900 0.174 0.000 0.982 23 G CA -0.207 44.998 45.100 0.176 0.000 0.641 23 G HN 0.667 nan 8.290 nan 0.000 0.527 24 D N -0.134 120.359 120.400 0.155 0.000 2.387 24 D HA 0.770 1.445 4.640 -6.607 0.000 0.255 24 D C 0.600 176.969 176.300 0.115 0.000 1.081 24 D CA -0.071 54.013 54.000 0.140 0.000 0.994 24 D CB 1.477 42.346 40.800 0.116 0.000 1.127 24 D HN 0.286 nan 8.370 nan 0.000 0.513 25 I N 0.250 120.872 120.570 0.086 0.000 2.686 25 I HA 0.393 0.599 4.170 -6.607 0.000 0.295 25 I C -0.925 175.181 176.117 -0.018 0.000 1.114 25 I CA -1.085 60.180 61.300 -0.058 0.000 1.038 25 I CB 2.563 40.486 38.000 -0.128 0.000 1.238 25 I HN -0.044 nan 8.210 nan 0.000 0.420 26 V N 4.356 124.173 119.914 -0.162 0.000 2.709 26 V HA 0.675 0.831 4.120 -6.607 0.000 0.308 26 V C -0.921 174.965 176.094 -0.348 0.000 1.062 26 V CA 0.168 62.335 62.300 -0.221 0.000 0.901 26 V CB 2.339 34.002 31.823 -0.267 0.000 1.003 26 V HN 0.824 nan 8.190 nan 0.000 0.425 27 T N 7.311 121.627 114.554 -0.397 0.000 2.848 27 T HA 0.623 1.009 4.350 -6.607 0.000 0.285 27 T C -1.066 173.235 174.700 -0.664 0.000 0.995 27 T CA -0.000 61.814 62.100 -0.476 0.000 0.970 27 T CB 1.052 69.677 68.868 -0.404 0.000 0.976 27 T HN 0.438 nan 8.240 nan 0.000 0.441 28 F N 2.663 122.370 119.950 -0.405 0.000 2.404 28 F HA 0.601 1.168 4.527 -6.601 0.000 0.354 28 F C -0.283 175.180 175.800 -0.562 0.000 1.122 28 F CA -1.063 56.735 58.000 -0.336 0.000 1.080 28 F CB 0.790 39.660 39.000 -0.216 0.000 1.131 28 F HN 0.454 nan 8.300 nan 0.000 0.471 29 F N 1.584 121.512 119.950 -0.037 0.000 2.427 29 F HA 0.453 4.965 4.527 -0.025 0.000 0.346 29 F C 0.384 176.046 175.800 -0.230 0.000 1.120 29 F CA -0.650 57.275 58.000 -0.125 0.000 1.033 29 F CB 1.820 40.771 39.000 -0.081 0.000 1.126 29 F HN 0.313 nan 8.300 nan 0.000 0.462 30 S N 1.099 116.676 115.700 -0.204 0.000 2.472 30 S HA 0.373 0.879 4.470 -6.607 0.000 0.303 30 S C 0.518 175.041 174.600 -0.129 0.000 1.099 30 S CA -0.556 57.447 58.200 -0.328 0.000 1.077 30 S CB 1.318 64.013 63.200 -0.841 0.000 1.031 30 S HN 0.607 nan 8.310 nan 0.000 0.487 31 S N 2.669 118.329 115.700 -0.068 0.000 2.501 31 S HA 0.387 0.893 4.470 -6.607 0.000 0.220 31 S C 0.526 175.119 174.600 -0.012 0.000 0.997 31 S CA 0.225 58.412 58.200 -0.022 0.000 0.919 31 S CB 0.162 63.360 63.200 -0.004 0.000 0.778 31 S HN 0.873 nan 8.310 nan 0.000 0.523 32 A N 0.891 123.708 122.820 -0.005 0.000 2.413 32 A HA 0.833 1.189 4.320 -6.607 0.000 0.307 32 A C -1.354 176.253 177.584 0.039 0.000 1.087 32 A CA -0.567 51.483 52.037 0.020 0.000 0.750 32 A CB 1.339 20.364 19.000 0.042 0.000 1.296 32 A HN 0.246 nan 8.150 nan 0.000 0.423 33 L N 1.751 122.979 121.223 0.008 0.000 2.534 33 L HA 0.460 0.836 4.340 -6.607 0.000 0.259 33 L C -1.663 175.162 176.870 -0.076 0.000 1.108 33 L CA -0.178 54.643 54.840 -0.032 0.000 0.905 33 L CB 0.704 42.718 42.059 -0.076 0.000 1.138 33 L HN 0.611 nan 8.230 nan 0.000 0.475 34 N N 4.817 123.467 118.700 -0.085 0.000 2.558 34 N HA 0.436 1.211 4.740 -6.607 0.000 0.242 34 N C 0.220 175.648 175.510 -0.137 0.000 0.979 34 N CA -0.392 52.606 53.050 -0.087 0.000 0.931 34 N CB 1.479 39.932 38.487 -0.056 0.000 1.122 34 N HN 0.498 nan 8.380 nan 0.000 0.508 35 L N 0.831 121.969 121.223 -0.141 0.000 2.653 35 L HA 0.165 0.541 4.340 -6.607 0.000 0.232 35 L C 0.273 177.090 176.870 -0.088 0.000 1.169 35 L CA -0.230 54.519 54.840 -0.151 0.000 0.951 35 L CB -0.740 41.225 42.059 -0.157 0.000 1.181 35 L HN 0.548 nan 8.230 nan 0.000 0.460 36 N N 0.460 119.117 118.700 -0.071 0.000 2.456 36 N HA 0.268 1.044 4.740 -6.607 0.000 0.296 36 N C -0.059 175.421 175.510 -0.049 0.000 1.102 36 N CA -0.597 52.424 53.050 -0.048 0.000 0.924 36 N CB 1.838 40.304 38.487 -0.035 0.000 1.186 36 N HN -0.087 nan 8.380 nan 0.000 0.492 37 A N 0.889 123.686 122.820 -0.039 0.000 2.993 37 A HA 0.292 0.647 4.320 -6.607 0.000 0.281 37 A C 1.148 178.713 177.584 -0.033 0.000 1.847 37 A CA -0.155 51.860 52.037 -0.037 0.000 1.470 37 A CB -1.603 17.379 19.000 -0.030 0.000 1.028 37 A HN 0.778 nan 8.150 nan 0.000 0.604 38 G N 0.036 108.814 108.800 -0.036 0.000 3.455 38 G HA2 0.469 0.464 3.960 -6.607 0.000 0.250 38 G HA3 0.469 0.464 3.960 -6.607 0.000 0.250 38 G C 0.673 175.557 174.900 -0.026 0.000 1.071 38 G CA 0.706 45.789 45.100 -0.029 0.000 1.812 38 G HN 1.486 nan 8.290 nan 0.000 0.643 39 A N -0.947 121.858 122.820 -0.024 0.000 3.512 39 A HA 0.508 0.864 4.320 -6.607 0.000 0.183 39 A C 1.173 178.745 177.584 -0.020 0.000 1.313 39 A CA 0.630 52.654 52.037 -0.021 0.000 1.279 39 A CB -0.555 18.431 19.000 -0.023 0.000 0.987 39 A HN 1.886 nan 8.150 nan 0.000 0.455 40 G N 0.685 109.471 108.800 -0.024 0.000 2.542 40 G HA2 0.350 0.345 3.960 -6.607 0.000 0.223 40 G HA3 0.350 0.345 3.960 -6.607 0.000 0.223 40 G C -0.754 174.131 174.900 -0.025 0.000 1.041 40 G CA 0.549 45.635 45.100 -0.022 0.000 0.928 40 G HN 1.693 nan 8.290 nan 0.000 0.558 41 N N -0.539 118.142 118.700 -0.031 0.000 3.029 41 N HA 0.230 1.006 4.740 -6.607 0.000 0.198 41 N C -3.342 172.140 175.510 -0.046 0.000 1.444 41 N CA -1.172 51.856 53.050 -0.036 0.000 0.784 41 N CB 1.114 39.581 38.487 -0.032 0.000 1.539 41 N HN 0.004 nan 8.380 nan 0.000 0.582 42 P HA 0.244 nan 4.420 nan 0.000 0.225 42 P C -0.272 176.987 177.300 -0.069 0.000 1.768 42 P CA 0.029 63.092 63.100 -0.061 0.000 0.943 42 P CB -0.447 31.221 31.700 -0.053 0.000 1.936 43 N N -1.817 116.840 118.700 -0.071 0.000 2.129 43 N HA 0.031 0.806 4.740 -6.607 0.000 0.222 43 N C 1.008 176.469 175.510 -0.082 0.000 1.303 43 N CA -0.165 52.837 53.050 -0.080 0.000 0.897 43 N CB -0.683 37.761 38.487 -0.072 0.000 1.093 43 N HN -0.024 nan 8.380 nan 0.000 0.501 44 N N 0.432 119.084 118.700 -0.079 0.000 2.061 44 N HA -0.106 0.670 4.740 -6.607 0.000 0.193 44 N C -0.323 175.131 175.510 -0.093 0.000 1.030 44 N CA 1.415 54.415 53.050 -0.083 0.000 0.856 44 N CB -0.278 38.158 38.487 -0.084 0.000 1.023 44 N HN 0.146 nan 8.380 nan 0.000 0.424 45 T N 1.670 116.157 114.554 -0.111 0.000 2.736 45 T HA 0.083 0.469 4.350 -6.607 0.000 0.275 45 T C 0.277 174.999 174.700 0.036 0.000 0.962 45 T CA 0.240 62.282 62.100 -0.097 0.000 1.214 45 T CB -0.079 68.565 68.868 -0.374 0.000 0.904 45 T HN 0.266 nan 8.240 nan 0.000 0.529 46 T N 1.793 116.385 114.554 0.064 0.000 2.933 46 T HA 0.678 1.063 4.350 -6.607 0.000 0.305 46 T C -0.830 173.921 174.700 0.085 0.000 1.092 46 T CA -1.077 61.022 62.100 -0.002 0.000 1.008 46 T CB 1.079 69.924 68.868 -0.037 0.000 1.102 46 T HN 0.359 nan 8.240 nan 0.000 0.469 47 L N 2.947 124.136 121.223 -0.057 0.000 2.365 47 L HA 0.660 1.036 4.340 -6.607 0.000 0.273 47 L C -0.533 176.256 176.870 -0.136 0.000 1.000 47 L CA -1.046 53.683 54.840 -0.184 0.000 0.819 47 L CB 1.821 43.571 42.059 -0.516 0.000 1.284 47 L HN 0.688 nan 8.230 nan 0.000 0.418 48 N N 3.358 122.046 118.700 -0.020 0.000 2.235 48 N HA 0.571 1.347 4.740 -6.607 0.000 0.293 48 N C -1.480 173.990 175.510 -0.067 0.000 1.083 48 N CA -0.595 52.425 53.050 -0.048 0.000 0.801 48 N CB 2.965 41.412 38.487 -0.067 0.000 1.559 48 N HN 0.236 nan 8.380 nan 0.000 0.472 49 L N 2.167 123.274 121.223 -0.193 0.000 2.298 49 L HA 0.531 0.906 4.340 -6.607 0.000 0.284 49 L C -0.704 176.034 176.870 -0.219 0.000 1.013 49 L CA -0.251 54.531 54.840 -0.097 0.000 0.824 49 L CB 0.314 42.290 42.059 -0.138 0.000 1.221 49 L HN 0.410 nan 8.230 nan 0.000 0.418 50 F N 1.663 121.594 119.950 -0.031 0.000 2.458 50 F HA 0.767 1.327 4.527 -6.611 0.000 0.330 50 F C 0.691 176.474 175.800 -0.029 0.000 1.082 50 F CA -0.707 57.244 58.000 -0.083 0.000 0.995 50 F CB 1.503 40.404 39.000 -0.165 0.000 1.170 50 F HN 0.505 nan 8.300 nan 0.000 0.478 51 A N 1.632 124.561 122.820 0.181 0.000 2.302 51 A HA 0.293 0.649 4.320 -6.607 0.000 0.285 51 A C 1.222 178.863 177.584 0.095 0.000 1.105 51 A CA -0.431 51.680 52.037 0.122 0.000 0.816 51 A CB 0.493 19.555 19.000 0.103 0.000 1.067 51 A HN 0.964 nan 8.150 nan 0.000 0.489 52 E N 0.896 121.132 120.200 0.060 0.000 2.209 52 E HA -0.239 0.147 4.350 -6.607 0.000 0.196 52 E C 1.341 177.949 176.600 0.013 0.000 0.993 52 E CA 1.800 58.216 56.400 0.026 0.000 0.819 52 E CB -0.278 29.435 29.700 0.021 0.000 0.745 52 E HN 0.882 nan 8.360 nan 0.000 0.477 53 N N -1.632 117.083 118.700 0.026 0.000 2.461 53 N HA 0.005 0.781 4.740 -6.607 0.000 0.188 53 N C 1.153 176.671 175.510 0.012 0.000 1.134 53 N CA 0.441 53.501 53.050 0.015 0.000 0.878 53 N CB 0.587 39.087 38.487 0.022 0.000 0.972 53 N HN 0.194 nan 8.380 nan 0.000 0.456 54 G N -0.220 108.594 108.800 0.022 0.000 2.176 54 G HA2 -0.256 -0.260 3.960 -6.607 0.000 0.232 54 G HA3 -0.256 -0.260 3.960 -6.607 0.000 0.232 54 G C 0.222 175.175 174.900 0.089 0.000 0.986 54 G CA -0.070 45.042 45.100 0.020 0.000 0.643 54 G HN 0.709 nan 8.290 nan 0.000 0.522 55 A N -0.347 122.525 122.820 0.087 0.000 2.445 55 A HA 0.567 0.923 4.320 -6.607 0.000 0.242 55 A C -0.089 177.532 177.584 0.061 0.000 1.075 55 A CA 0.107 52.197 52.037 0.088 0.000 0.777 55 A CB 0.193 19.242 19.000 0.082 0.000 1.013 55 A HN 0.729 nan 8.150 nan 0.000 0.493 56 Y N 2.875 123.156 120.300 -0.032 0.000 2.650 56 Y HA 0.184 0.769 4.550 -6.609 0.000 0.343 56 Y C 1.055 176.942 175.900 -0.022 0.000 1.078 56 Y CA -0.201 57.802 58.100 -0.161 0.000 1.356 56 Y CB 0.633 38.990 38.460 -0.171 0.000 1.204 56 Y HN 0.643 nan 8.280 nan 0.000 0.508 57 L N 2.555 123.830 121.223 0.087 0.000 1.989 57 L HA -0.114 0.262 4.340 -6.607 0.000 0.211 57 L C 0.152 177.171 176.870 0.249 0.000 1.071 57 L CA 1.513 56.481 54.840 0.215 0.000 0.749 57 L CB -0.370 41.820 42.059 0.218 0.000 0.890 57 L HN 0.482 nan 8.230 nan 0.000 0.431 58 L N -1.728 119.517 121.223 0.035 0.000 2.516 58 L HA 0.333 0.709 4.340 -6.607 0.000 0.267 58 L C -1.264 175.583 176.870 -0.039 0.000 0.957 58 L CA -0.517 54.273 54.840 -0.083 0.000 0.860 58 L CB 1.307 43.102 42.059 -0.440 0.000 1.265 58 L HN 0.189 nan 8.230 nan 0.000 0.403 59 H N 5.323 124.331 119.070 -0.102 0.000 2.551 59 H HA 0.686 1.278 4.556 -6.606 0.000 0.321 59 H C -1.287 173.821 175.328 -0.367 0.000 1.028 59 H CA -0.474 55.493 56.048 -0.136 0.000 1.215 59 H CB 0.919 30.651 29.762 -0.051 0.000 1.414 59 H HN 0.589 nan 8.280 nan 0.000 0.480 60 I N 4.621 124.736 120.570 -0.758 0.000 2.362 60 I HA 0.521 0.727 4.170 -6.607 0.000 0.289 60 I C -0.437 175.049 176.117 -1.051 0.000 0.994 60 I CA -0.920 59.784 61.300 -0.993 0.000 1.158 60 I CB 1.616 39.159 38.000 -0.761 0.000 1.315 60 I HN 0.713 nan 8.210 nan 0.000 0.451 61 A N 6.860 129.001 122.820 -1.132 0.000 2.311 61 A HA 0.724 1.080 4.320 -6.607 0.000 0.306 61 A C -1.030 176.132 177.584 -0.702 0.000 1.189 61 A CA -0.364 51.211 52.037 -0.771 0.000 0.791 61 A CB 0.366 18.979 19.000 -0.644 0.000 1.172 61 A HN 0.528 nan 8.150 nan 0.000 0.481 62 F N 2.735 122.481 119.950 -0.340 0.000 2.390 62 F HA 0.375 0.939 4.527 -6.605 0.000 0.361 62 F C 1.052 176.722 175.800 -0.217 0.000 1.124 62 F CA -0.066 57.783 58.000 -0.250 0.000 1.149 62 F CB 1.069 39.905 39.000 -0.274 0.000 1.160 62 F HN 0.445 nan 8.300 nan 0.000 0.501 63 R N 5.490 125.953 120.500 -0.061 0.000 2.215 63 R HA 0.326 0.702 4.340 -6.607 0.000 0.337 63 R C 0.529 176.813 176.300 -0.027 0.000 1.010 63 R CA -0.316 55.745 56.100 -0.064 0.000 0.871 63 R CB 1.119 31.364 30.300 -0.092 0.000 1.134 63 R HN 0.788 nan 8.270 nan 0.000 0.477 64 L N 1.908 123.111 121.223 -0.035 0.000 2.068 64 L HA -0.213 0.163 4.340 -6.607 0.000 0.204 64 L C 2.710 179.566 176.870 -0.023 0.000 1.076 64 L CA 0.930 55.753 54.840 -0.029 0.000 0.753 64 L CB -0.452 41.575 42.059 -0.054 0.000 0.910 64 L HN 0.535 nan 8.230 nan 0.000 0.439 65 Q N 1.389 121.171 119.800 -0.030 0.000 2.061 65 Q HA -0.262 0.114 4.340 -6.607 0.000 0.204 65 Q C 1.515 177.504 176.000 -0.018 0.000 0.984 65 Q CA 2.013 57.801 55.803 -0.024 0.000 0.846 65 Q CB -0.679 28.042 28.738 -0.028 0.000 0.902 65 Q HN 0.611 nan 8.270 nan 0.000 0.421 66 E N 0.647 120.834 120.200 -0.022 0.000 2.358 66 E HA -0.041 0.344 4.350 -6.607 0.000 0.195 66 E C -0.091 176.506 176.600 -0.005 0.000 1.010 66 E CA 0.242 56.632 56.400 -0.017 0.000 0.856 66 E CB -0.136 29.548 29.700 -0.026 0.000 0.795 66 E HN 0.430 nan 8.360 nan 0.000 0.504 67 N N 0.462 119.161 118.700 -0.001 0.000 2.699 67 N HA -0.164 0.611 4.740 -6.607 0.000 0.257 67 N C -1.612 173.915 175.510 0.028 0.000 1.077 67 N CA 0.605 53.666 53.050 0.019 0.000 0.702 67 N CB -0.979 37.521 38.487 0.021 0.000 0.886 67 N HN 0.117 nan 8.380 nan 0.000 0.549 68 V N 1.408 121.334 119.914 0.020 0.000 3.204 68 V HA 0.661 0.817 4.120 -6.607 0.000 0.298 68 V C -0.946 175.137 176.094 -0.019 0.000 1.328 68 V CA -0.938 61.374 62.300 0.020 0.000 1.035 68 V CB 2.002 33.827 31.823 0.003 0.000 1.095 68 V HN 0.212 nan 8.190 nan 0.000 0.442 69 I N 5.315 125.876 120.570 -0.015 0.000 2.378 69 I HA 0.506 0.712 4.170 -6.607 0.000 0.291 69 I C -0.878 175.119 176.117 -0.200 0.000 0.992 69 I CA -0.551 60.626 61.300 -0.204 0.000 1.154 69 I CB 1.665 39.587 38.000 -0.130 0.000 1.315 69 I HN 0.382 nan 8.210 nan 0.000 0.448 70 I N 6.335 126.612 120.570 -0.488 0.000 2.525 70 I HA 0.451 0.656 4.170 -6.607 0.000 0.301 70 I C -0.702 174.988 176.117 -0.711 0.000 0.992 70 I CA -0.242 60.851 61.300 -0.345 0.000 1.162 70 I CB 1.223 39.049 38.000 -0.291 0.000 1.332 70 I HN 0.204 nan 8.210 nan 0.000 0.458 71 F N 4.372 124.196 119.950 -0.210 0.000 2.547 71 F HA 0.619 1.180 4.527 -6.611 0.000 0.316 71 F C 0.014 175.777 175.800 -0.061 0.000 1.121 71 F CA -0.763 57.083 58.000 -0.257 0.000 0.911 71 F CB 1.635 40.484 39.000 -0.252 0.000 1.179 71 F HN 0.399 nan 8.300 nan 0.000 0.443 72 N N -0.004 118.726 118.700 0.051 0.000 3.185 72 N HA 0.672 1.448 4.740 -6.607 0.000 0.238 72 N C -1.687 174.076 175.510 0.421 0.000 1.451 72 N CA -0.462 52.777 53.050 0.315 0.000 0.888 72 N CB 1.958 40.570 38.487 0.208 0.000 1.413 72 N HN 0.416 nan 8.380 nan 0.000 0.511 73 S N 0.148 116.170 115.700 0.537 0.000 2.704 73 S HA 0.759 1.265 4.470 -6.607 0.000 0.296 73 S C -1.291 173.489 174.600 0.300 0.000 1.138 73 S CA -0.743 57.728 58.200 0.452 0.000 0.875 73 S CB 2.121 65.565 63.200 0.407 0.000 1.151 73 S HN 0.616 nan 8.310 nan 0.000 0.500 74 R N 0.660 121.214 120.500 0.091 0.000 2.579 74 R HA 0.215 0.591 4.340 -6.607 0.000 0.260 74 R C -1.670 174.600 176.300 -0.051 0.000 1.103 74 R CA -0.536 55.468 56.100 -0.160 0.000 0.942 74 R CB 0.950 30.753 30.300 -0.828 0.000 1.251 74 R HN 0.563 nan 8.270 nan 0.000 0.450 75 Q N 3.946 123.712 119.800 -0.056 0.000 2.394 75 Q HA 0.145 0.521 4.340 -6.607 0.000 0.248 75 Q C -1.598 174.385 176.000 -0.028 0.000 0.992 75 Q CA -1.629 54.165 55.803 -0.015 0.000 0.888 75 Q CB 0.990 29.720 28.738 -0.014 0.000 1.257 75 Q HN 0.472 nan 8.270 nan 0.000 0.462 76 P HA -0.163 nan 4.420 nan 0.000 0.217 76 P C -0.036 177.252 177.300 -0.019 0.000 1.148 76 P CA 1.442 64.546 63.100 0.007 0.000 0.828 76 P CB 0.434 32.141 31.700 0.012 0.000 0.783 77 D N -0.906 119.478 120.400 -0.027 0.000 2.670 77 D HA 0.369 1.044 4.640 -6.607 0.000 0.255 77 D C 0.513 176.783 176.300 -0.049 0.000 1.286 77 D CA -0.178 53.801 54.000 -0.034 0.000 0.830 77 D CB 0.068 40.856 40.800 -0.020 0.000 1.065 77 D HN 0.058 nan 8.370 nan 0.000 0.486 78 G N 0.177 108.929 108.800 -0.080 0.000 2.949 78 G HA2 0.617 0.613 3.960 -6.607 0.000 0.285 78 G HA3 0.617 0.613 3.960 -6.607 0.000 0.285 78 G C -2.805 171.995 174.900 -0.166 0.000 1.395 78 G CA -1.121 43.925 45.100 -0.091 0.000 0.901 78 G HN -0.110 nan 8.290 nan 0.000 0.519 79 P HA 0.370 nan 4.420 nan 0.000 0.289 79 P C -0.894 176.270 177.300 -0.226 0.000 1.300 79 P CA -0.851 62.136 63.100 -0.189 0.000 0.828 79 P CB 1.468 33.139 31.700 -0.049 0.000 1.235 80 W N -0.289 120.981 121.300 -0.050 0.000 2.148 80 W HA 0.152 0.847 4.660 -6.609 0.000 0.347 80 W C 0.896 177.412 176.519 -0.005 0.000 1.288 80 W CA -0.173 57.141 57.345 -0.053 0.000 1.252 80 W CB -0.115 29.297 29.460 -0.081 0.000 1.156 80 W HN 0.144 nan 8.180 nan 0.000 0.580 81 L N 1.281 122.677 121.223 0.289 0.000 2.935 81 L HA 0.420 0.795 4.340 -6.607 0.000 0.214 81 L C 0.057 177.036 176.870 0.182 0.000 1.574 81 L CA -1.349 53.603 54.840 0.186 0.000 1.628 81 L CB -0.691 41.461 42.059 0.154 0.000 2.455 81 L HN -0.078 nan 8.230 nan 0.000 0.578 82 V N 1.172 121.168 119.914 0.136 0.000 2.420 82 V HA -0.050 0.105 4.120 -6.607 0.000 0.274 82 V C 0.363 176.547 176.094 0.150 0.000 1.003 82 V CA 0.192 62.557 62.300 0.109 0.000 1.092 82 V CB -0.428 31.432 31.823 0.061 0.000 1.002 82 V HN 0.566 nan 8.190 nan 0.000 0.473 83 E N 5.038 125.317 120.200 0.132 0.000 2.316 83 E HA 0.199 0.584 4.350 -6.607 0.000 0.275 83 E C -0.539 176.147 176.600 0.143 0.000 1.029 83 E CA -0.658 55.826 56.400 0.140 0.000 0.871 83 E CB 0.634 30.374 29.700 0.067 0.000 1.022 83 E HN 0.622 nan 8.360 nan 0.000 0.418 84 Q N 3.470 123.404 119.800 0.223 0.000 2.312 84 Q HA 0.425 0.801 4.340 -6.607 0.000 0.263 84 Q C -0.657 175.483 176.000 0.233 0.000 0.995 84 Q CA -0.506 55.418 55.803 0.202 0.000 0.853 84 Q CB 1.962 30.858 28.738 0.263 0.000 1.300 84 Q HN 0.622 nan 8.270 nan 0.000 0.448 85 R N -0.827 119.761 120.500 0.147 0.000 2.795 85 R HA 0.846 1.222 4.340 -6.607 0.000 0.275 85 R C -0.980 175.391 176.300 0.117 0.000 0.981 85 R CA -1.004 55.192 56.100 0.159 0.000 0.917 85 R CB 1.212 31.557 30.300 0.075 0.000 1.202 85 R HN 0.201 nan 8.270 nan 0.000 0.469 86 V N 1.904 121.913 119.914 0.157 0.000 2.443 86 V HA 0.291 0.447 4.120 -6.607 0.000 0.293 86 V C -0.092 176.057 176.094 0.092 0.000 1.021 86 V CA -0.688 61.678 62.300 0.110 0.000 0.848 86 V CB 1.741 33.652 31.823 0.147 0.000 0.998 86 V HN 1.005 nan 8.190 nan 0.000 0.424 87 S N 3.234 118.970 115.700 0.061 0.000 2.617 87 S HA 0.468 0.974 4.470 -6.607 0.000 0.269 87 S C 0.012 174.651 174.600 0.066 0.000 1.292 87 S CA -0.318 57.914 58.200 0.054 0.000 1.010 87 S CB 1.014 64.236 63.200 0.036 0.000 0.944 87 S HN 0.933 nan 8.310 nan 0.000 0.536 88 D N 0.210 120.650 120.400 0.065 0.000 3.830 88 D HA -0.123 0.552 4.640 -6.607 0.000 0.247 88 D C 0.584 176.956 176.300 0.121 0.000 1.073 88 D CA 0.293 54.340 54.000 0.078 0.000 1.116 88 D CB -0.934 39.905 40.800 0.065 0.000 0.909 88 D HN 0.373 nan 8.370 nan 0.000 0.418 89 V N 2.856 122.855 119.914 0.142 0.000 2.237 89 V HA -0.281 -0.126 4.120 -6.607 0.000 0.245 89 V C 2.774 179.063 176.094 0.325 0.000 1.046 89 V CA 2.747 65.193 62.300 0.242 0.000 1.007 89 V CB -0.747 31.203 31.823 0.211 0.000 0.638 89 V HN 0.701 nan 8.190 nan 0.000 0.445 90 A N 0.005 122.957 122.820 0.219 0.000 1.948 90 A HA -0.316 0.040 4.320 -6.607 0.000 0.220 90 A C 2.103 179.827 177.584 0.233 0.000 1.177 90 A CA 2.240 54.406 52.037 0.214 0.000 0.636 90 A CB -0.867 18.195 19.000 0.104 0.000 0.815 90 A HN 0.599 nan 8.150 nan 0.000 0.449 91 N N -0.722 118.079 118.700 0.169 0.000 2.520 91 N HA -0.111 0.665 4.740 -6.607 0.000 0.185 91 N C 1.292 176.873 175.510 0.118 0.000 1.068 91 N CA 0.822 53.947 53.050 0.125 0.000 0.911 91 N CB -0.037 38.501 38.487 0.085 0.000 0.961 91 N HN 0.497 nan 8.380 nan 0.000 0.446 92 Q N -0.919 118.970 119.800 0.148 0.000 2.331 92 Q HA 0.043 0.419 4.340 -6.607 0.000 0.203 92 Q C 0.811 176.743 176.000 -0.114 0.000 0.944 92 Q CA 0.603 56.410 55.803 0.008 0.000 0.892 92 Q CB -0.187 28.534 28.738 -0.028 0.000 0.983 92 Q HN 0.387 nan 8.270 nan 0.000 0.482 93 F N 0.714 120.720 119.950 0.093 0.000 2.693 93 F HA 0.343 0.899 4.527 -6.620 0.000 0.303 93 F C 0.899 176.732 175.800 0.054 0.000 1.097 93 F CA -0.582 57.463 58.000 0.075 0.000 1.330 93 F CB 0.023 39.068 39.000 0.075 0.000 1.067 93 F HN -0.196 nan 8.300 nan 0.000 0.565 94 A N 0.397 123.328 122.820 0.184 0.000 2.548 94 A HA 0.407 0.763 4.320 -6.607 0.000 0.247 94 A C 1.459 179.097 177.584 0.091 0.000 1.067 94 A CA 1.027 53.137 52.037 0.122 0.000 0.757 94 A CB -0.675 18.378 19.000 0.088 0.000 0.996 94 A HN 0.890 nan 8.150 nan 0.000 0.504 95 G N 1.181 110.031 108.800 0.083 0.000 2.284 95 G HA2 -0.103 -0.108 3.960 -6.607 0.000 0.201 95 G HA3 -0.103 -0.108 3.960 -6.607 0.000 0.201 95 G C -0.136 174.806 174.900 0.070 0.000 0.998 95 G CA 0.087 45.226 45.100 0.064 0.000 0.651 95 G HN 0.931 nan 8.290 nan 0.000 0.489 96 I N 1.650 122.277 120.570 0.095 0.000 2.548 96 I HA 0.478 0.683 4.170 -6.607 0.000 0.287 96 I C -1.456 174.720 176.117 0.097 0.000 1.103 96 I CA -0.790 60.566 61.300 0.093 0.000 1.049 96 I CB 1.594 39.660 38.000 0.110 0.000 1.232 96 I HN -0.020 nan 8.210 nan 0.000 0.429 97 D N 3.077 123.515 120.400 0.063 0.000 2.342 97 D HA 0.651 1.327 4.640 -6.607 0.000 0.243 97 D C 0.885 177.202 176.300 0.029 0.000 1.019 97 D CA 0.372 54.398 54.000 0.044 0.000 0.864 97 D CB 2.059 42.879 40.800 0.033 0.000 1.315 97 D HN 0.827 nan 8.370 nan 0.000 0.468 98 G N 1.226 110.034 108.800 0.013 0.000 2.168 98 G HA2 -0.282 -0.286 3.960 -6.607 0.000 0.263 98 G HA3 -0.282 -0.286 3.960 -6.607 0.000 0.263 98 G C 0.152 175.056 174.900 0.005 0.000 0.977 98 G CA 1.203 46.307 45.100 0.007 0.000 0.659 98 G HN 0.738 nan 8.290 nan 0.000 0.533 99 K N -2.476 117.930 120.400 0.010 0.000 2.670 99 K HA 0.860 1.216 4.320 -6.607 0.000 0.289 99 K C -0.664 175.945 176.600 0.016 0.000 1.045 99 K CA -0.538 55.749 56.287 -0.000 0.000 0.834 99 K CB 0.753 33.265 32.500 0.021 0.000 1.531 99 K HN 1.717 nan 8.250 nan 0.000 0.376 100 A N 0.292 123.099 122.820 -0.022 0.000 2.544 100 A HA 0.697 1.053 4.320 -6.607 0.000 0.291 100 A C -1.951 175.580 177.584 -0.088 0.000 1.055 100 A CA -0.764 51.291 52.037 0.031 0.000 0.651 100 A CB 1.807 20.881 19.000 0.123 0.000 1.296 100 A HN 0.738 nan 8.150 nan 0.000 0.431 101 M N 1.166 120.724 119.600 -0.071 0.000 2.324 101 M HA 0.611 1.127 4.480 -6.607 0.000 0.288 101 M C -2.145 174.063 176.300 -0.152 0.000 1.097 101 M CA -0.515 54.658 55.300 -0.212 0.000 0.928 101 M CB 2.116 34.616 32.600 -0.168 0.000 1.648 101 M HN 0.598 nan 8.290 nan 0.000 0.460 102 V N 3.345 123.174 119.914 -0.141 0.000 2.443 102 V HA 0.551 0.707 4.120 -6.607 0.000 0.293 102 V C -0.483 175.625 176.094 0.024 0.000 1.021 102 V CA -0.491 61.829 62.300 0.033 0.000 0.848 102 V CB 1.890 33.839 31.823 0.210 0.000 0.998 102 V HN 0.886 nan 8.190 nan 0.000 0.424 103 T N 4.302 118.839 114.554 -0.029 0.000 2.823 103 T HA 0.675 1.061 4.350 -6.607 0.000 0.279 103 T C -0.485 174.146 174.700 -0.114 0.000 0.998 103 T CA -0.441 61.570 62.100 -0.149 0.000 0.994 103 T CB 1.877 70.593 68.868 -0.253 0.000 0.960 103 T HN 0.346 nan 8.240 nan 0.000 0.448 104 V N 3.870 123.661 119.914 -0.205 0.000 2.444 104 V HA 0.500 0.656 4.120 -6.607 0.000 0.294 104 V C -1.016 174.929 176.094 -0.247 0.000 1.022 104 V CA -0.917 61.317 62.300 -0.111 0.000 0.850 104 V CB 1.040 32.837 31.823 -0.043 0.000 0.992 104 V HN 0.792 nan 8.190 nan 0.000 0.426 105 F N 2.470 122.405 119.950 -0.024 0.000 2.410 105 F HA 0.442 1.015 4.527 -6.591 0.000 0.349 105 F C 0.456 176.152 175.800 -0.174 0.000 1.117 105 F CA -0.480 57.426 58.000 -0.156 0.000 1.104 105 F CB 1.231 40.012 39.000 -0.365 0.000 1.122 105 F HN 0.416 nan 8.300 nan 0.000 0.483 106 D N 2.678 123.142 120.400 0.108 0.000 2.359 106 D HA 0.124 0.800 4.640 -6.607 0.000 0.230 106 D C 0.453 176.764 176.300 0.020 0.000 1.118 106 D CA -0.051 54.040 54.000 0.152 0.000 0.844 106 D CB 0.343 41.291 40.800 0.247 0.000 1.059 106 D HN 0.473 nan 8.370 nan 0.000 0.493 107 H N 2.592 121.727 119.070 0.108 0.000 2.586 107 H HA 0.255 0.847 4.556 -6.606 0.000 0.273 107 H C 1.544 176.870 175.328 -0.003 0.000 0.997 107 H CA 0.642 56.723 56.048 0.055 0.000 1.177 107 H CB 1.134 30.919 29.762 0.039 0.000 1.471 107 H HN 0.700 nan 8.280 nan 0.000 0.538 108 G N 1.613 110.436 108.800 0.038 0.000 3.349 108 G HA2 -0.313 -0.317 3.960 -6.607 0.000 0.202 108 G HA3 -0.313 -0.317 3.960 -6.607 0.000 0.202 108 G C 0.977 175.840 174.900 -0.062 0.000 1.588 108 G CA 0.331 45.428 45.100 -0.005 0.000 1.198 108 G HN 0.462 nan 8.290 nan 0.000 0.588 109 D N 1.291 121.670 120.400 -0.034 0.000 2.354 109 D HA 0.291 0.967 4.640 -6.607 0.000 0.209 109 D C 0.950 177.201 176.300 -0.082 0.000 1.015 109 D CA 0.911 54.878 54.000 -0.055 0.000 0.867 109 D CB 0.367 41.150 40.800 -0.029 0.000 0.933 109 D HN 0.625 nan 8.370 nan 0.000 0.520 110 K N -1.375 118.981 120.400 -0.073 0.000 2.466 110 K HA 0.452 0.808 4.320 -6.607 0.000 0.277 110 K C -1.484 175.067 176.600 -0.083 0.000 1.039 110 K CA -0.826 55.437 56.287 -0.039 0.000 0.904 110 K CB 1.915 34.461 32.500 0.075 0.000 1.506 110 K HN -0.122 nan 8.250 nan 0.000 0.441 111 Y N 1.130 121.557 120.300 0.212 0.000 2.338 111 Y HA 0.203 0.791 4.550 -6.604 0.000 0.333 111 Y C -0.486 175.510 175.900 0.159 0.000 0.968 111 Y CA -0.800 57.396 58.100 0.159 0.000 1.123 111 Y CB 2.473 41.058 38.460 0.208 0.000 1.165 111 Y HN 0.430 nan 8.280 nan 0.000 0.452 112 Q N 3.544 123.518 119.800 0.289 0.000 2.290 112 Q HA 0.606 0.982 4.340 -6.607 0.000 0.259 112 Q C -1.860 174.324 176.000 0.306 0.000 0.941 112 Q CA -0.664 55.308 55.803 0.282 0.000 0.912 112 Q CB 1.355 30.284 28.738 0.318 0.000 1.244 112 Q HN 0.540 nan 8.270 nan 0.000 0.441 113 V N 4.670 124.705 119.914 0.203 0.000 2.459 113 V HA 0.483 0.638 4.120 -6.607 0.000 0.295 113 V C -0.554 175.639 176.094 0.166 0.000 1.029 113 V CA -0.692 61.723 62.300 0.192 0.000 0.874 113 V CB 1.740 33.701 31.823 0.230 0.000 0.985 113 V HN 0.652 nan 8.190 nan 0.000 0.438 114 V N 5.984 125.998 119.914 0.167 0.000 2.531 114 V HA 0.506 0.662 4.120 -6.607 0.000 0.301 114 V C -0.299 175.818 176.094 0.038 0.000 1.034 114 V CA -0.462 61.908 62.300 0.117 0.000 0.865 114 V CB 1.963 33.903 31.823 0.194 0.000 0.995 114 V HN 0.687 nan 8.190 nan 0.000 0.424 115 I N 5.747 126.293 120.570 -0.041 0.000 2.307 115 I HA 0.401 0.607 4.170 -6.607 0.000 0.289 115 I C 0.731 176.754 176.117 -0.158 0.000 1.021 115 I CA 0.032 61.221 61.300 -0.186 0.000 1.224 115 I CB 0.650 38.373 38.000 -0.463 0.000 1.376 115 I HN 0.809 nan 8.210 nan 0.000 0.470 116 N N 5.013 123.653 118.700 -0.099 0.000 2.639 116 N HA -0.291 0.485 4.740 -6.607 0.000 0.188 116 N C 0.658 176.166 175.510 -0.004 0.000 0.541 116 N CA 2.015 55.044 53.050 -0.035 0.000 1.646 116 N CB -0.436 38.041 38.487 -0.016 0.000 1.456 116 N HN 0.662 nan 8.380 nan 0.000 0.391 117 E N 1.273 121.475 120.200 0.003 0.000 2.526 117 E HA 0.153 0.539 4.350 -6.607 0.000 0.208 117 E C 0.133 176.743 176.600 0.018 0.000 0.997 117 E CA -0.075 56.339 56.400 0.023 0.000 0.961 117 E CB 1.017 30.732 29.700 0.025 0.000 1.030 117 E HN 0.211 nan 8.360 nan 0.000 0.483 118 K N 1.997 122.396 120.400 -0.002 0.000 2.240 118 K HA 0.214 0.570 4.320 -6.607 0.000 0.271 118 K C -0.710 175.896 176.600 0.009 0.000 1.018 118 K CA -0.145 56.141 56.287 -0.001 0.000 0.874 118 K CB 1.303 33.794 32.500 -0.016 0.000 1.098 118 K HN -0.195 nan 8.250 nan 0.000 0.458 119 T N 3.101 117.668 114.554 0.021 0.000 2.799 119 T HA 0.041 0.427 4.350 -6.607 0.000 0.296 119 T C 1.244 175.947 174.700 0.005 0.000 0.947 119 T CA -0.341 61.779 62.100 0.033 0.000 1.141 119 T CB 0.666 69.548 68.868 0.023 0.000 0.891 119 T HN 0.532 nan 8.240 nan 0.000 0.533 120 V N 2.371 122.285 119.914 -0.000 0.000 3.621 120 V HA 0.582 0.737 4.120 -6.607 0.000 0.263 120 V C 0.465 176.480 176.094 -0.132 0.000 1.272 120 V CA 0.130 62.409 62.300 -0.035 0.000 1.080 120 V CB -0.218 31.616 31.823 0.018 0.000 0.816 120 V HN 0.770 nan 8.190 nan 0.000 0.451 121 I N 0.402 120.882 120.570 -0.150 0.000 2.752 121 I HA 0.341 0.546 4.170 -6.607 0.000 0.290 121 I C -1.763 174.308 176.117 -0.077 0.000 1.507 121 I CA -0.340 60.826 61.300 -0.224 0.000 1.038 121 I CB 2.208 39.827 38.000 -0.635 0.000 1.390 121 I HN -0.008 nan 8.210 nan 0.000 0.435 122 Q N 6.629 126.414 119.800 -0.025 0.000 2.509 122 Q HA 0.190 0.565 4.340 -6.607 0.000 0.230 122 Q C -1.290 174.757 176.000 0.079 0.000 1.089 122 Q CA -0.338 55.501 55.803 0.060 0.000 0.901 122 Q CB 0.965 29.723 28.738 0.034 0.000 1.208 122 Q HN 0.522 nan 8.270 nan 0.000 0.529 123 Y N 2.032 122.328 120.300 -0.005 0.000 2.486 123 Y HA 0.095 0.682 4.550 -6.604 0.000 0.348 123 Y C -0.086 175.854 175.900 0.067 0.000 1.000 123 Y CA -0.096 58.017 58.100 0.021 0.000 1.253 123 Y CB 0.732 39.236 38.460 0.073 0.000 1.140 123 Y HN 0.237 nan 8.280 nan 0.000 0.526 124 T N 7.549 121.933 114.554 -0.282 0.000 2.834 124 T HA 0.087 0.473 4.350 -6.607 0.000 0.298 124 T C -0.051 174.394 174.700 -0.425 0.000 0.966 124 T CA -0.423 61.525 62.100 -0.252 0.000 1.141 124 T CB 0.067 68.817 68.868 -0.196 0.000 0.905 124 T HN 0.544 nan 8.240 nan 0.000 0.535 125 K N 3.264 123.555 120.400 -0.182 0.000 2.524 125 K HA -0.026 0.330 4.320 -6.607 0.000 0.279 125 K C 1.247 177.804 176.600 -0.071 0.000 0.993 125 K CA 0.313 56.564 56.287 -0.061 0.000 1.030 125 K CB 0.488 32.943 32.500 -0.075 0.000 0.891 125 K HN 0.684 nan 8.250 nan 0.000 0.488 126 Q N 1.408 121.236 119.800 0.046 0.000 2.392 126 Q HA 0.180 0.556 4.340 -6.607 0.000 0.219 126 Q C 0.126 176.178 176.000 0.087 0.000 0.895 126 Q CA 0.533 56.365 55.803 0.048 0.000 0.929 126 Q CB 0.559 29.366 28.738 0.115 0.000 1.077 126 Q HN 0.520 nan 8.270 nan 0.000 0.532 127 I N 0.095 120.747 120.570 0.138 0.000 2.619 127 I HA 0.272 0.478 4.170 -6.607 0.000 0.292 127 I C -0.519 175.666 176.117 0.114 0.000 1.100 127 I CA -0.596 60.776 61.300 0.121 0.000 1.043 127 I CB 2.430 40.520 38.000 0.150 0.000 1.239 127 I HN -0.144 nan 8.210 nan 0.000 0.420 128 S N 2.343 118.086 115.700 0.071 0.000 2.758 128 S HA 0.966 1.471 4.470 -6.607 0.000 0.292 128 S C 0.103 174.748 174.600 0.075 0.000 1.131 128 S CA -0.141 58.090 58.200 0.051 0.000 0.997 128 S CB 1.923 65.135 63.200 0.021 0.000 1.111 128 S HN 1.123 nan 8.310 nan 0.000 0.552 129 G N -0.078 108.762 108.800 0.066 0.000 2.371 129 G HA2 0.107 0.103 3.960 -6.607 0.000 0.663 129 G HA3 0.107 0.103 3.960 -6.607 0.000 0.663 129 G C -1.390 173.571 174.900 0.102 0.000 1.311 129 G CA -0.590 44.557 45.100 0.078 0.000 0.985 129 G HN 1.026 nan 8.290 nan 0.000 0.566 130 L N -1.741 119.539 121.223 0.094 0.000 2.343 130 L HA 0.885 1.261 4.340 -6.607 0.000 0.275 130 L C 0.254 177.191 176.870 0.113 0.000 1.056 130 L CA -0.859 54.043 54.840 0.104 0.000 0.804 130 L CB 1.664 43.770 42.059 0.078 0.000 1.203 130 L HN 0.528 nan 8.230 nan 0.000 0.440 131 T N 1.557 116.185 114.554 0.124 0.000 2.752 131 T HA 0.160 0.545 4.350 -6.607 0.000 0.295 131 T C 1.195 175.938 174.700 0.072 0.000 0.923 131 T CA 0.155 62.320 62.100 0.108 0.000 1.112 131 T CB 0.870 69.798 68.868 0.100 0.000 0.884 131 T HN 0.889 nan 8.240 nan 0.000 0.525 132 S N 1.542 117.284 115.700 0.070 0.000 2.511 132 S HA 0.276 0.782 4.470 -6.607 0.000 0.214 132 S C 0.777 175.381 174.600 0.005 0.000 0.997 132 S CA -0.335 57.886 58.200 0.035 0.000 0.908 132 S CB 0.190 63.409 63.200 0.031 0.000 0.803 132 S HN 0.727 nan 8.310 nan 0.000 0.504 133 S N 0.198 115.925 115.700 0.044 0.000 2.588 133 S HA 0.780 1.286 4.470 -6.607 0.000 0.269 133 S C -1.405 173.291 174.600 0.160 0.000 1.157 133 S CA -1.067 57.142 58.200 0.015 0.000 0.824 133 S CB 1.103 64.267 63.200 -0.059 0.000 1.126 133 S HN 0.271 nan 8.310 nan 0.000 0.464 134 L N 1.317 122.621 121.223 0.135 0.000 2.359 134 L HA 0.926 1.302 4.340 -6.607 0.000 0.256 134 L C -0.478 176.581 176.870 0.314 0.000 1.026 134 L CA -0.773 54.240 54.840 0.288 0.000 0.828 134 L CB 2.405 44.599 42.059 0.225 0.000 1.406 134 L HN 1.070 nan 8.230 nan 0.000 0.413 135 S N 0.005 115.953 115.700 0.413 0.000 2.550 135 S HA 0.662 1.168 4.470 -6.607 0.000 0.270 135 S C -1.812 172.983 174.600 0.324 0.000 1.145 135 S CA -0.672 57.738 58.200 0.350 0.000 0.852 135 S CB 2.059 65.507 63.200 0.414 0.000 1.119 135 S HN 0.568 nan 8.310 nan 0.000 0.465 136 Y N 2.428 122.817 120.300 0.149 0.000 2.329 136 Y HA 0.639 1.239 4.550 -6.582 0.000 0.328 136 Y C -1.460 174.499 175.900 0.099 0.000 0.992 136 Y CA -1.054 57.096 58.100 0.082 0.000 1.151 136 Y CB 1.240 39.759 38.460 0.097 0.000 1.150 136 Y HN 0.832 nan 8.280 nan 0.000 0.450 137 N N 3.717 122.220 118.700 -0.329 0.000 2.370 137 N HA 0.732 1.507 4.740 -6.607 0.000 0.303 137 N C -0.565 174.637 175.510 -0.513 0.000 1.103 137 N CA 0.239 53.052 53.050 -0.395 0.000 0.848 137 N CB 2.098 40.538 38.487 -0.078 0.000 1.235 137 N HN 0.791 nan 8.380 nan 0.000 0.496 138 A N 0.271 122.839 122.820 -0.420 0.000 2.574 138 A HA 0.145 0.501 4.320 -6.607 0.000 0.246 138 A C 0.022 177.510 177.584 -0.159 0.000 1.025 138 A CA -0.248 51.635 52.037 -0.256 0.000 1.043 138 A CB -0.426 18.425 19.000 -0.248 0.000 1.177 138 A HN 0.486 nan 8.150 nan 0.000 0.526 139 T N 1.977 116.439 114.554 -0.153 0.000 2.473 139 T HA -0.215 0.171 4.350 -6.607 0.000 0.503 139 T C 0.720 175.383 174.700 -0.063 0.000 0.806 139 T CA 2.048 64.098 62.100 -0.082 0.000 2.696 139 T CB -1.132 67.711 68.868 -0.043 0.000 1.618 139 T HN 1.074 nan 8.240 nan 0.000 0.428 140 E N -0.103 120.060 120.200 -0.062 0.000 4.182 140 E HA -0.285 0.101 4.350 -6.607 0.000 0.183 140 E C 0.500 177.083 176.600 -0.030 0.000 1.205 140 E CA 1.902 58.282 56.400 -0.034 0.000 2.410 140 E CB -1.236 28.451 29.700 -0.021 0.000 1.780 140 E HN 0.877 nan 8.360 nan 0.000 0.434 141 E N -0.031 120.149 120.200 -0.033 0.000 2.589 141 E HA -0.041 0.345 4.350 -6.607 0.000 0.266 141 E C 1.083 177.675 176.600 -0.013 0.000 1.387 141 E CA 0.904 57.290 56.400 -0.023 0.000 1.155 141 E CB 0.108 29.790 29.700 -0.030 0.000 0.967 141 E HN 0.423 nan 8.360 nan 0.000 0.529 142 T N -0.637 113.918 114.554 0.001 0.000 3.021 142 T HA -0.048 0.338 4.350 -6.607 0.000 0.245 142 T C 0.963 175.680 174.700 0.028 0.000 1.028 142 T CA 0.584 62.704 62.100 0.033 0.000 1.139 142 T CB -0.033 68.853 68.868 0.030 0.000 0.884 142 T HN 0.719 nan 8.240 nan 0.000 0.457 143 S N 0.668 116.354 115.700 -0.023 0.000 3.973 143 S HA -0.211 0.295 4.470 -6.607 0.000 0.627 143 S C 1.553 176.094 174.600 -0.099 0.000 2.126 143 S CA 0.832 58.989 58.200 -0.072 0.000 4.069 143 S CB -1.640 61.502 63.200 -0.096 0.000 0.220 143 S HN 0.733 nan 8.310 nan 0.000 0.739 144 G N -0.156 108.518 108.800 -0.211 0.000 2.833 144 G HA2 0.499 0.494 3.960 -6.607 0.000 0.210 144 G HA3 0.499 0.494 3.960 -6.607 0.000 0.210 144 G C 0.158 175.006 174.900 -0.087 0.000 1.139 144 G CA 0.313 45.258 45.100 -0.259 0.000 0.771 144 G HN 0.430 nan 8.290 nan 0.000 0.535 145 F N 1.290 121.181 119.950 -0.098 0.000 2.518 145 F HA 0.552 1.138 4.527 -6.568 0.000 0.338 145 F C 1.049 176.841 175.800 -0.013 0.000 1.065 145 F CA -2.295 55.639 58.000 -0.109 0.000 1.012 145 F CB 0.974 39.860 39.000 -0.190 0.000 1.297 145 F HN -0.030 nan 8.300 nan 0.000 0.489 146 S N -1.170 114.628 115.700 0.164 0.000 2.573 146 S HA 0.070 0.576 4.470 -6.607 0.000 0.277 146 S C 1.044 175.767 174.600 0.206 0.000 1.346 146 S CA 0.076 58.344 58.200 0.114 0.000 1.034 146 S CB 0.511 63.735 63.200 0.040 0.000 0.879 146 S HN 0.776 nan 8.310 nan 0.000 0.528 147 T N -1.303 113.365 114.554 0.189 0.000 3.155 147 T HA 0.100 0.486 4.350 -6.607 0.000 0.264 147 T C 0.318 175.197 174.700 0.299 0.000 1.160 147 T CA 0.159 62.405 62.100 0.243 0.000 1.075 147 T CB -0.726 68.221 68.868 0.132 0.000 0.921 147 T HN 0.519 nan 8.240 nan 0.000 0.533 148 V N 1.112 121.157 119.914 0.219 0.000 2.569 148 V HA 0.509 0.665 4.120 -6.607 0.000 0.301 148 V C -0.591 175.543 176.094 0.066 0.000 1.044 148 V CA -1.080 61.327 62.300 0.179 0.000 0.874 148 V CB 2.089 33.981 31.823 0.115 0.000 1.002 148 V HN 0.130 nan 8.190 nan 0.000 0.424 149 V N 3.718 123.656 119.914 0.040 0.000 2.459 149 V HA 0.441 0.596 4.120 -6.607 0.000 0.295 149 V C 0.079 176.239 176.094 0.109 0.000 1.029 149 V CA -0.551 61.718 62.300 -0.051 0.000 0.874 149 V CB 1.889 33.518 31.823 -0.322 0.000 0.985 149 V HN 0.969 nan 8.190 nan 0.000 0.438 150 E N 3.394 123.674 120.200 0.133 0.000 2.227 150 E HA 0.659 1.045 4.350 -6.607 0.000 0.282 150 E C -0.552 176.181 176.600 0.221 0.000 1.015 150 E CA -0.518 55.982 56.400 0.167 0.000 0.823 150 E CB 1.409 31.180 29.700 0.119 0.000 1.081 150 E HN 0.829 nan 8.360 nan 0.000 0.396 151 A N 4.154 127.071 122.820 0.162 0.000 2.330 151 A HA 0.522 0.877 4.320 -6.607 0.000 0.313 151 A C -1.178 176.451 177.584 0.076 0.000 1.124 151 A CA -0.669 51.379 52.037 0.018 0.000 0.774 151 A CB 1.452 20.415 19.000 -0.063 0.000 1.198 151 A HN 0.413 nan 8.150 nan 0.000 0.465 152 V N 2.493 122.414 119.914 0.012 0.000 2.495 152 V HA 0.694 0.850 4.120 -6.607 0.000 0.298 152 V C 0.352 176.362 176.094 -0.139 0.000 1.031 152 V CA -0.187 62.082 62.300 -0.052 0.000 0.871 152 V CB 1.855 33.691 31.823 0.021 0.000 0.988 152 V HN 1.076 nan 8.190 nan 0.000 0.432 153 T N 1.261 115.701 114.554 -0.190 0.000 2.885 153 T HA 0.739 1.125 4.350 -6.607 0.000 0.285 153 T C -1.194 173.308 174.700 -0.330 0.000 1.019 153 T CA -0.611 61.407 62.100 -0.136 0.000 1.010 153 T CB 1.451 70.326 68.868 0.011 0.000 1.022 153 T HN 0.345 nan 8.240 nan 0.000 0.466 154 Y N 1.540 121.837 120.300 -0.004 0.000 2.338 154 Y HA 0.535 1.097 4.550 -6.645 0.000 0.328 154 Y C 0.952 176.868 175.900 0.027 0.000 0.965 154 Y CA -0.744 57.364 58.100 0.014 0.000 1.208 154 Y CB 1.658 40.126 38.460 0.013 0.000 1.132 154 Y HN 1.040 nan 8.280 nan 0.000 0.469 155 T N -1.926 112.700 114.554 0.119 0.000 2.927 155 T HA 0.638 1.024 4.350 -6.607 0.000 0.286 155 T C 0.902 175.657 174.700 0.092 0.000 1.040 155 T CA -0.579 61.581 62.100 0.099 0.000 1.010 155 T CB 1.610 70.519 68.868 0.068 0.000 1.177 155 T HN 1.058 nan 8.240 nan 0.000 0.546 156 G N 0.038 108.886 108.800 0.080 0.000 2.179 156 G HA2 -0.228 -0.232 3.960 -6.607 0.000 0.257 156 G HA3 -0.228 -0.232 3.960 -6.607 0.000 0.257 156 G C 0.659 175.604 174.900 0.076 0.000 1.010 156 G CA 0.577 45.718 45.100 0.069 0.000 0.736 156 G HN 0.786 nan 8.290 nan 0.000 0.513 157 L N -0.394 120.885 121.223 0.093 0.000 2.072 157 L HA 0.233 0.608 4.340 -6.607 0.000 0.205 157 L C 2.549 179.466 176.870 0.078 0.000 1.079 157 L CA 0.916 55.813 54.840 0.095 0.000 0.752 157 L CB -0.984 41.146 42.059 0.119 0.000 0.906 157 L HN 0.533 nan 8.230 nan 0.000 0.436 158 A N 0.000 122.867 122.820 0.078 0.000 2.254 158 A HA 0.000 0.356 4.320 -6.607 0.000 0.244 158 A CA 0.000 52.076 52.037 0.065 0.000 0.836 158 A CB 0.000 19.038 19.000 0.063 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486