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 3mgd_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYRKADXKDI SLLVSIRKRQ LIDEGIEPNI DIDKELTRYF NNKLANNLLV DATA SEQUENCE EWIAEENNQI IATAAIAFID FPPTYTNKTG RKGYITNXYT EPTSRGNGIA DATA SEQUENCE TGXLDRLVNE AKERNIHKIC LVASKLGRPV YKKYGFQDTD EWLELNLLEH DATA SEQUENCE H 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.459 175.510 -0.084 0.000 1.280 3 N CA 0.000 53.052 53.050 0.004 0.000 0.885 3 N CB 0.000 38.512 38.487 0.042 0.000 1.341 4 Y N 1.048 121.437 120.300 0.147 0.000 2.341 4 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 4 Y C 0.679 176.800 175.900 0.368 0.000 1.014 4 Y CA -0.450 57.809 58.100 0.265 0.000 1.111 4 Y CB 1.655 40.256 38.460 0.235 0.000 1.194 4 Y HN 0.661 nan 8.280 nan 0.000 0.462 5 R N 0.630 121.401 120.500 0.453 0.000 2.734 5 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 5 R C -1.760 174.394 176.300 -0.244 0.000 1.021 5 R CA -1.338 54.834 56.100 0.120 0.000 0.893 5 R CB 1.635 31.955 30.300 0.034 0.000 1.244 5 R HN 0.447 nan 8.270 nan 0.000 0.464 6 K N 0.958 120.966 120.400 -0.654 0.000 2.205 6 K HA 0.413 4.733 4.320 -0.000 0.000 0.279 6 K C -0.149 176.264 176.600 -0.312 0.000 1.027 6 K CA -0.316 55.540 56.287 -0.718 0.000 0.932 6 K CB 1.684 33.683 32.500 -0.835 0.000 1.032 6 K HN 0.661 nan 8.250 nan 0.000 0.466 7 A N 3.431 126.120 122.820 -0.217 0.000 2.498 7 A HA 0.060 4.380 4.320 -0.000 0.000 0.239 7 A C -0.278 177.239 177.584 -0.113 0.000 1.068 7 A CA 0.001 51.960 52.037 -0.129 0.000 0.766 7 A CB 0.178 19.118 19.000 -0.101 0.000 1.003 7 A HN 0.691 nan 8.150 nan 0.000 0.497 11 D N 1.575 121.926 120.400 -0.081 0.000 2.340 11 D HA 0.110 4.750 4.640 -0.000 0.000 0.220 11 D C 1.617 177.819 176.300 -0.164 0.000 1.039 11 D CA 0.303 54.238 54.000 -0.109 0.000 0.866 11 D CB 0.353 41.084 40.800 -0.114 0.000 0.913 11 D HN 0.338 nan 8.370 nan 0.000 0.523 12 I N 1.447 121.925 120.570 -0.152 0.000 2.208 12 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 12 I C 2.561 178.551 176.117 -0.212 0.000 1.097 12 I CA 1.235 62.405 61.300 -0.216 0.000 1.363 12 I CB -0.266 37.683 38.000 -0.085 0.000 1.051 12 I HN 0.019 nan 8.210 nan 0.000 0.413 13 S N 1.165 116.793 115.700 -0.120 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 1.942 176.472 174.600 -0.117 0.000 1.022 13 S CA 0.869 59.014 58.200 -0.091 0.000 0.983 13 S CB -0.759 62.409 63.200 -0.054 0.000 0.803 13 S HN 0.419 nan 8.310 nan 0.000 0.480 14 L N -0.035 121.105 121.223 -0.137 0.000 2.072 14 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 14 L C 2.476 179.234 176.870 -0.187 0.000 1.079 14 L CA 0.628 55.389 54.840 -0.133 0.000 0.752 14 L CB -0.646 41.346 42.059 -0.112 0.000 0.906 14 L HN 0.272 nan 8.230 nan 0.000 0.436 15 L N -0.630 120.404 121.223 -0.316 0.000 2.046 15 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 15 L C 2.464 179.101 176.870 -0.387 0.000 1.077 15 L CA 1.420 55.968 54.840 -0.485 0.000 0.747 15 L CB -0.867 40.560 42.059 -1.054 0.000 0.896 15 L HN -0.017 nan 8.230 nan 0.000 0.432 16 V N -1.360 118.366 119.914 -0.314 0.000 2.295 16 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 16 V C 2.506 178.591 176.094 -0.015 0.000 1.049 16 V CA 1.916 64.209 62.300 -0.012 0.000 1.024 16 V CB -0.638 31.206 31.823 0.034 0.000 0.648 16 V HN 0.424 nan 8.190 nan 0.000 0.447 17 S N -0.165 115.494 115.700 -0.068 0.000 2.368 17 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 17 S C 1.858 176.394 174.600 -0.107 0.000 1.030 17 S CA 1.677 59.834 58.200 -0.071 0.000 0.999 17 S CB -0.342 62.814 63.200 -0.074 0.000 0.844 17 S HN 0.515 nan 8.310 nan 0.000 0.459 18 I N 1.079 121.571 120.570 -0.130 0.000 2.315 18 I HA -0.163 4.006 4.170 -0.000 0.000 0.248 18 I C 2.650 178.652 176.117 -0.192 0.000 1.117 18 I CA 1.056 62.235 61.300 -0.202 0.000 1.404 18 I CB -0.297 37.612 38.000 -0.151 0.000 1.071 18 I HN 0.199 nan 8.210 nan 0.000 0.419 19 R N 1.668 122.138 120.500 -0.050 0.000 2.081 19 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 19 R C 2.259 178.539 176.300 -0.034 0.000 1.131 19 R CA 1.552 57.662 56.100 0.017 0.000 0.960 19 R CB -0.038 30.364 30.300 0.171 0.000 0.856 19 R HN 0.244 nan 8.270 nan 0.000 0.436 20 K N -0.056 120.322 120.400 -0.036 0.000 2.057 20 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 20 K C 2.282 178.830 176.600 -0.086 0.000 1.049 20 K CA 1.728 57.988 56.287 -0.045 0.000 0.931 20 K CB -0.231 32.250 32.500 -0.032 0.000 0.714 20 K HN 0.167 nan 8.250 nan 0.000 0.440 21 R N 1.607 122.013 120.500 -0.158 0.000 2.091 21 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 21 R C 2.430 178.588 176.300 -0.237 0.000 1.136 21 R CA 1.738 57.707 56.100 -0.218 0.000 0.959 21 R CB -0.117 29.978 30.300 -0.342 0.000 0.856 21 R HN 0.243 nan 8.270 nan 0.000 0.437 22 Q N 0.466 120.077 119.800 -0.315 0.000 2.050 22 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 22 Q C 2.134 178.151 176.000 0.028 0.000 0.980 22 Q CA 1.883 57.632 55.803 -0.089 0.000 0.840 22 Q CB -0.101 28.628 28.738 -0.015 0.000 0.898 22 Q HN 0.489 nan 8.270 nan 0.000 0.424 23 L N 0.248 121.466 121.223 -0.008 0.000 2.093 23 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 23 L C 2.472 179.347 176.870 0.008 0.000 1.085 23 L CA 0.819 55.663 54.840 0.006 0.000 0.755 23 L CB -0.328 41.726 42.059 -0.008 0.000 0.904 23 L HN 0.294 nan 8.230 nan 0.000 0.435 24 I N -0.425 120.142 120.570 -0.004 0.000 2.252 24 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 24 I C 2.279 178.410 176.117 0.023 0.000 1.102 24 I CA 1.085 62.387 61.300 0.002 0.000 1.385 24 I CB -0.352 37.642 38.000 -0.010 0.000 1.064 24 I HN 0.263 nan 8.210 nan 0.000 0.414 25 D N 1.109 121.538 120.400 0.047 0.000 2.158 25 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 25 D C 1.910 178.247 176.300 0.062 0.000 0.995 25 D CA 1.332 55.383 54.000 0.086 0.000 0.846 25 D CB 0.011 40.932 40.800 0.202 0.000 0.941 25 D HN 0.416 nan 8.370 nan 0.000 0.456 26 E N -1.118 119.115 120.200 0.055 0.000 2.478 26 E HA 0.102 4.452 4.350 -0.000 0.000 0.198 26 E C 1.282 177.894 176.600 0.020 0.000 1.046 26 E CA 0.524 56.945 56.400 0.035 0.000 0.870 26 E CB 0.200 29.920 29.700 0.034 0.000 0.818 26 E HN 0.380 nan 8.360 nan 0.000 0.527 27 G N 1.090 109.901 108.800 0.018 0.000 2.179 27 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 27 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 27 G C 0.227 175.131 174.900 0.007 0.000 0.990 27 G CA -0.318 44.789 45.100 0.011 0.000 0.646 27 G HN 0.145 nan 8.290 nan 0.000 0.517 28 I N 1.219 121.792 120.570 0.006 0.000 2.696 28 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 28 I C 0.701 176.818 176.117 -0.001 0.000 1.129 28 I CA -0.097 61.204 61.300 0.001 0.000 1.410 28 I CB 0.723 38.722 38.000 -0.001 0.000 1.399 28 I HN 0.098 nan 8.210 nan 0.000 0.579 29 E N 6.952 127.151 120.200 -0.002 0.000 2.105 29 E HA 0.167 4.517 4.350 -0.000 0.000 0.285 29 E C -2.001 174.595 176.600 -0.006 0.000 1.055 29 E CA -1.579 54.819 56.400 -0.003 0.000 0.843 29 E CB 0.469 30.167 29.700 -0.003 0.000 1.067 29 E HN 0.321 nan 8.360 nan 0.000 0.398 30 P HA 0.079 nan 4.420 nan 0.000 0.230 30 P C -0.223 177.073 177.300 -0.007 0.000 1.791 30 P CA -0.080 63.016 63.100 -0.008 0.000 1.020 30 P CB 0.268 31.962 31.700 -0.009 0.000 1.977 31 N N 0.920 119.616 118.700 -0.007 0.000 2.409 31 N HA 0.025 4.765 4.740 -0.000 0.000 0.179 31 N C 0.983 176.489 175.510 -0.007 0.000 1.032 31 N CA 0.560 53.606 53.050 -0.007 0.000 0.898 31 N CB 0.162 38.645 38.487 -0.007 0.000 0.971 31 N HN 0.485 nan 8.380 nan 0.000 0.441 32 I N -4.000 116.565 120.570 -0.008 0.000 3.074 32 I HA 0.413 4.583 4.170 -0.000 0.000 0.310 32 I C -1.019 175.094 176.117 -0.006 0.000 1.153 32 I CA -1.097 60.199 61.300 -0.007 0.000 0.993 32 I CB 2.108 40.103 38.000 -0.008 0.000 1.237 32 I HN -0.362 nan 8.210 nan 0.000 0.443 33 D N 3.616 124.014 120.400 -0.004 0.000 2.313 33 D HA 0.366 5.006 4.640 -0.000 0.000 0.239 33 D C 0.322 176.622 176.300 -0.000 0.000 1.142 33 D CA -0.356 53.643 54.000 -0.002 0.000 0.847 33 D CB 1.185 41.985 40.800 -0.000 0.000 1.082 33 D HN 0.661 nan 8.370 nan 0.000 0.480 34 I N 0.192 120.762 120.570 0.002 0.000 3.877 34 I HA 0.264 4.434 4.170 -0.000 0.000 0.332 34 I C 0.353 176.482 176.117 0.019 0.000 1.525 34 I CA -0.509 60.793 61.300 0.004 0.000 1.146 34 I CB 0.518 38.513 38.000 -0.008 0.000 1.137 34 I HN -0.048 nan 8.210 nan 0.000 0.424 35 D N 2.509 122.922 120.400 0.022 0.000 2.123 35 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 35 D C 1.957 178.286 176.300 0.048 0.000 0.992 35 D CA 1.457 55.479 54.000 0.036 0.000 0.833 35 D CB 0.038 40.852 40.800 0.024 0.000 0.954 35 D HN 0.483 nan 8.370 nan 0.000 0.455 36 K N 0.556 120.976 120.400 0.034 0.000 2.032 36 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 36 K C 1.827 178.456 176.600 0.048 0.000 1.048 36 K CA 1.340 57.648 56.287 0.036 0.000 0.927 36 K CB 0.112 32.626 32.500 0.023 0.000 0.712 36 K HN -0.059 nan 8.250 nan 0.000 0.441 37 E N 0.793 121.015 120.200 0.037 0.000 2.106 37 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 37 E C 1.961 178.599 176.600 0.062 0.000 0.984 37 E CA 0.962 57.383 56.400 0.036 0.000 0.806 37 E CB -0.057 29.646 29.700 0.005 0.000 0.750 37 E HN 0.255 nan 8.360 nan 0.000 0.458 38 L N 0.376 121.642 121.223 0.072 0.000 2.017 38 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 38 L C 2.312 179.348 176.870 0.276 0.000 1.073 38 L CA 1.559 56.480 54.840 0.135 0.000 0.745 38 L CB -0.650 41.515 42.059 0.176 0.000 0.894 38 L HN 0.204 nan 8.230 nan 0.000 0.432 39 T N -1.056 113.629 114.554 0.219 0.000 2.746 39 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 39 T C 1.983 176.788 174.700 0.176 0.000 1.039 39 T CA 1.362 63.591 62.100 0.214 0.000 1.142 39 T CB -0.224 68.713 68.868 0.114 0.000 0.866 39 T HN 0.259 nan 8.240 nan 0.000 0.444 40 R N -0.416 120.157 120.500 0.121 0.000 2.075 40 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 40 R C 2.321 178.665 176.300 0.074 0.000 1.126 40 R CA 1.218 57.366 56.100 0.081 0.000 0.963 40 R CB -0.455 29.879 30.300 0.058 0.000 0.858 40 R HN 0.475 nan 8.270 nan 0.000 0.435 41 Y N 0.341 120.613 120.300 -0.046 0.000 2.128 41 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 41 Y C 1.621 177.432 175.900 -0.148 0.000 1.154 41 Y CA 1.929 59.941 58.100 -0.148 0.000 1.149 41 Y CB -0.441 37.849 38.460 -0.284 0.000 0.976 41 Y HN 0.004 nan 8.280 nan 0.000 0.505 42 F N 0.609 120.567 119.950 0.014 0.000 2.113 42 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 42 F C 2.440 178.173 175.800 -0.111 0.000 1.103 42 F CA 1.694 59.652 58.000 -0.070 0.000 1.248 42 F CB -0.959 38.061 39.000 0.034 0.000 0.999 42 F HN 0.110 nan 8.300 nan 0.000 0.475 43 N N 0.424 119.199 118.700 0.125 0.000 2.036 43 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 43 N C 1.672 177.170 175.510 -0.021 0.000 1.037 43 N CA 1.490 54.567 53.050 0.044 0.000 0.855 43 N CB -0.559 37.953 38.487 0.041 0.000 1.033 43 N HN 0.375 nan 8.380 nan 0.000 0.423 44 N N 0.847 119.507 118.700 -0.067 0.000 2.106 44 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 44 N C 1.509 176.935 175.510 -0.141 0.000 1.029 44 N CA 0.941 53.933 53.050 -0.097 0.000 0.848 44 N CB 0.016 38.442 38.487 -0.101 0.000 1.007 44 N HN 0.192 nan 8.380 nan 0.000 0.423 45 K N 1.296 121.534 120.400 -0.270 0.000 2.167 45 K HA 0.081 4.400 4.320 -0.000 0.000 0.203 45 K C 2.223 178.747 176.600 -0.128 0.000 1.052 45 K CA 0.270 56.390 56.287 -0.278 0.000 0.956 45 K CB -0.441 31.706 32.500 -0.588 0.000 0.735 45 K HN 0.230 nan 8.250 nan 0.000 0.451 46 L N 0.443 121.618 121.223 -0.080 0.000 2.056 46 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 46 L C 2.489 179.351 176.870 -0.014 0.000 1.078 46 L CA 1.127 55.960 54.840 -0.012 0.000 0.749 46 L CB -0.610 41.465 42.059 0.027 0.000 0.901 46 L HN 0.059 nan 8.230 nan 0.000 0.433 47 A N 1.375 124.181 122.820 -0.023 0.000 1.933 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 47 A C 1.703 179.279 177.584 -0.014 0.000 1.175 47 A CA 2.072 54.099 52.037 -0.017 0.000 0.628 47 A CB -0.699 18.290 19.000 -0.018 0.000 0.814 47 A HN 0.669 nan 8.150 nan 0.000 0.444 48 N N -1.884 116.805 118.700 -0.019 0.000 2.268 48 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 48 N C 0.209 175.729 175.510 0.017 0.000 1.124 48 N CA 0.434 53.480 53.050 -0.007 0.000 0.838 48 N CB -0.401 38.077 38.487 -0.016 0.000 0.994 48 N HN 0.284 nan 8.380 nan 0.000 0.489 49 N N -0.313 118.405 118.700 0.029 0.000 2.714 49 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 49 N C -0.346 175.272 175.510 0.181 0.000 1.117 49 N CA 0.554 53.654 53.050 0.083 0.000 0.719 49 N CB -1.476 37.048 38.487 0.062 0.000 1.081 49 N HN 0.516 nan 8.380 nan 0.000 0.557 50 L N -1.346 119.955 121.223 0.130 0.000 2.591 50 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 50 L C 0.433 177.350 176.870 0.078 0.000 1.133 50 L CA 0.104 55.064 54.840 0.199 0.000 0.880 50 L CB 0.154 42.253 42.059 0.067 0.000 1.033 50 L HN 0.212 nan 8.230 nan 0.000 0.450 51 L N -0.314 120.923 121.223 0.024 0.000 2.436 51 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 51 L C -1.070 175.813 176.870 0.022 0.000 0.974 51 L CA -0.386 54.419 54.840 -0.058 0.000 0.826 51 L CB 2.200 44.212 42.059 -0.079 0.000 1.291 51 L HN -0.376 nan 8.230 nan 0.000 0.406 52 V N 3.933 123.847 119.914 0.000 0.000 2.444 52 V HA 0.528 4.648 4.120 -0.000 0.000 0.294 52 V C -0.671 175.461 176.094 0.063 0.000 1.022 52 V CA -0.540 61.789 62.300 0.048 0.000 0.850 52 V CB 1.665 33.575 31.823 0.144 0.000 0.992 52 V HN 0.806 nan 8.190 nan 0.000 0.426 53 E N 3.978 124.194 120.200 0.027 0.000 2.182 53 E HA 0.372 4.722 4.350 -0.000 0.000 0.258 53 E C -1.445 175.178 176.600 0.038 0.000 0.879 53 E CA -0.536 55.922 56.400 0.098 0.000 0.754 53 E CB 0.968 30.753 29.700 0.141 0.000 1.162 53 E HN 0.612 nan 8.360 nan 0.000 0.419 54 W N 5.555 126.907 121.300 0.087 0.000 2.313 54 W HA 0.396 5.056 4.660 -0.000 0.000 0.328 54 W C 0.147 176.723 176.519 0.095 0.000 1.197 54 W CA -0.475 56.933 57.345 0.104 0.000 1.235 54 W CB 0.815 30.355 29.460 0.133 0.000 1.158 54 W HN 0.450 nan 8.180 nan 0.000 0.578 55 I N 0.893 121.663 120.570 0.334 0.000 2.689 55 I HA 0.893 5.063 4.170 -0.000 0.000 0.299 55 I C -0.774 175.411 176.117 0.114 0.000 1.059 55 I CA -1.361 60.048 61.300 0.181 0.000 1.055 55 I CB 2.056 40.093 38.000 0.061 0.000 1.243 55 I HN 0.392 nan 8.210 nan 0.000 0.425 56 A N 4.679 127.464 122.820 -0.059 0.000 2.303 56 A HA 0.706 5.026 4.320 -0.000 0.000 0.320 56 A C -0.600 176.850 177.584 -0.223 0.000 1.192 56 A CA -0.473 51.319 52.037 -0.408 0.000 0.821 56 A CB 0.842 19.518 19.000 -0.540 0.000 1.188 56 A HN 0.867 nan 8.150 nan 0.000 0.492 57 E N 0.904 120.974 120.200 -0.217 0.000 2.256 57 E HA 0.536 4.886 4.350 -0.000 0.000 0.267 57 E C -1.127 175.414 176.600 -0.100 0.000 0.892 57 E CA -0.558 55.776 56.400 -0.109 0.000 0.775 57 E CB 2.540 32.202 29.700 -0.063 0.000 1.207 57 E HN 0.731 nan 8.360 nan 0.000 0.420 58 E N 1.851 122.015 120.200 -0.061 0.000 2.308 58 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 58 E C -0.954 175.632 176.600 -0.024 0.000 0.890 58 E CA -0.568 55.808 56.400 -0.040 0.000 0.754 58 E CB 0.720 30.398 29.700 -0.037 0.000 1.207 58 E HN 0.456 nan 8.360 nan 0.000 0.426 59 N N 3.286 121.976 118.700 -0.016 0.000 2.710 59 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 59 N C -0.792 174.710 175.510 -0.013 0.000 1.059 59 N CA 1.228 54.272 53.050 -0.011 0.000 0.720 59 N CB -1.382 37.099 38.487 -0.009 0.000 0.983 59 N HN 0.718 nan 8.380 nan 0.000 0.544 60 N N -0.820 117.870 118.700 -0.017 0.000 2.708 60 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 60 N C -0.811 174.687 175.510 -0.019 0.000 1.017 60 N CA 1.143 54.182 53.050 -0.019 0.000 0.742 60 N CB -0.330 38.147 38.487 -0.015 0.000 0.943 60 N HN 0.483 nan 8.380 nan 0.000 0.539 61 Q N -0.174 119.614 119.800 -0.020 0.000 2.337 61 Q HA 0.456 4.796 4.340 -0.000 0.000 0.266 61 Q C 0.467 176.456 176.000 -0.019 0.000 1.023 61 Q CA -0.600 55.193 55.803 -0.017 0.000 0.829 61 Q CB 1.585 30.317 28.738 -0.010 0.000 1.306 61 Q HN 0.316 nan 8.270 nan 0.000 0.449 62 I N 3.703 124.265 120.570 -0.013 0.000 2.517 62 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 62 I C 1.236 177.364 176.117 0.018 0.000 1.106 62 I CA -0.077 61.219 61.300 -0.006 0.000 1.402 62 I CB 0.514 38.513 38.000 -0.001 0.000 1.399 62 I HN 0.511 nan 8.210 nan 0.000 0.535 63 I N 5.190 125.759 120.570 -0.002 0.000 2.731 63 I HA 0.192 4.362 4.170 -0.000 0.000 0.260 63 I C 1.053 177.195 176.117 0.041 0.000 1.138 63 I CA 0.795 62.100 61.300 0.008 0.000 1.461 63 I CB -0.516 37.459 38.000 -0.042 0.000 1.128 63 I HN 0.614 nan 8.210 nan 0.000 0.438 64 A N 0.368 123.213 122.820 0.041 0.000 2.587 64 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 64 A C -0.264 177.395 177.584 0.124 0.000 1.087 64 A CA -0.205 51.885 52.037 0.088 0.000 0.692 64 A CB 1.401 20.431 19.000 0.049 0.000 1.291 64 A HN 0.194 nan 8.150 nan 0.000 0.407 65 T N -1.735 112.920 114.554 0.169 0.000 2.901 65 T HA 0.954 5.304 4.350 -0.000 0.000 0.293 65 T C -0.500 174.306 174.700 0.177 0.000 1.084 65 T CA -0.265 61.938 62.100 0.172 0.000 1.008 65 T CB 1.824 70.782 68.868 0.151 0.000 1.170 65 T HN 2.431 nan 8.240 nan 0.000 0.509 66 A N 0.218 123.156 122.820 0.195 0.000 2.547 66 A HA 0.838 5.158 4.320 -0.000 0.000 0.298 66 A C -0.701 176.993 177.584 0.184 0.000 1.062 66 A CA -0.464 51.669 52.037 0.160 0.000 0.748 66 A CB 0.817 19.901 19.000 0.139 0.000 1.288 66 A HN 1.730 nan 8.150 nan 0.000 0.396 67 A N 1.544 124.436 122.820 0.119 0.000 2.430 67 A HA 0.936 5.256 4.320 -0.000 0.000 0.300 67 A C -0.934 176.661 177.584 0.018 0.000 1.124 67 A CA -0.514 51.590 52.037 0.112 0.000 0.766 67 A CB 1.216 20.302 19.000 0.143 0.000 1.328 67 A HN 1.818 nan 8.150 nan 0.000 0.424 68 I N 0.431 120.982 120.570 -0.031 0.000 2.533 68 I HA 0.684 4.853 4.170 -0.000 0.000 0.290 68 I C -0.193 175.684 176.117 -0.399 0.000 1.056 68 I CA -0.569 60.624 61.300 -0.178 0.000 1.057 68 I CB 1.735 39.652 38.000 -0.138 0.000 1.240 68 I HN 0.838 nan 8.210 nan 0.000 0.423 69 A N 6.578 129.218 122.820 -0.301 0.000 2.324 69 A HA 0.758 5.078 4.320 -0.000 0.000 0.330 69 A C -1.438 175.912 177.584 -0.390 0.000 1.165 69 A CA -0.339 51.513 52.037 -0.309 0.000 0.813 69 A CB 0.567 19.606 19.000 0.064 0.000 1.197 69 A HN 0.556 nan 8.150 nan 0.000 0.484 70 F N 2.869 122.881 119.950 0.105 0.000 2.385 70 F HA 0.518 5.045 4.527 0.000 0.000 0.360 70 F C 0.107 175.930 175.800 0.039 0.000 1.122 70 F CA -0.767 57.284 58.000 0.085 0.000 1.090 70 F CB 0.963 39.999 39.000 0.060 0.000 1.150 70 F HN 0.216 nan 8.300 nan 0.000 0.472 71 I N 2.800 123.481 120.570 0.186 0.000 2.646 71 I HA 0.328 4.498 4.170 -0.000 0.000 0.299 71 I C -0.736 175.322 176.117 -0.098 0.000 1.036 71 I CA -0.868 60.416 61.300 -0.026 0.000 1.074 71 I CB 2.065 40.001 38.000 -0.107 0.000 1.258 71 I HN 0.408 nan 8.210 nan 0.000 0.430 72 D N 5.371 125.604 120.400 -0.279 0.000 2.303 72 D HA 0.544 5.184 4.640 -0.000 0.000 0.236 72 D C -0.694 175.359 176.300 -0.411 0.000 1.068 72 D CA 0.101 53.984 54.000 -0.195 0.000 0.830 72 D CB 1.442 42.178 40.800 -0.107 0.000 1.109 72 D HN 0.079 nan 8.370 nan 0.000 0.496 73 F N 1.143 121.115 119.950 0.037 0.000 2.594 73 F HA 0.451 4.978 4.527 -0.000 0.000 0.335 73 F C -1.904 173.896 175.800 0.000 0.000 1.058 73 F CA -2.373 55.642 58.000 0.025 0.000 0.981 73 F CB 0.889 39.913 39.000 0.040 0.000 1.289 73 F HN 0.013 nan 8.300 nan 0.000 0.490 74 P HA 0.167 nan 4.420 nan 0.000 0.268 74 P C -2.553 174.777 177.300 0.049 0.000 1.204 74 P CA -0.798 62.346 63.100 0.075 0.000 0.768 74 P CB -0.079 31.647 31.700 0.043 0.000 0.842 75 P HA 0.073 nan 4.420 nan 0.000 0.266 75 P C -0.102 177.140 177.300 -0.097 0.000 1.193 75 P CA 0.461 63.540 63.100 -0.035 0.000 0.770 75 P CB 0.416 32.079 31.700 -0.062 0.000 0.836 76 T N 0.724 115.213 114.554 -0.109 0.000 2.812 76 T HA 0.341 4.691 4.350 -0.000 0.000 0.294 76 T C 0.407 174.999 174.700 -0.180 0.000 1.159 76 T CA -0.352 61.643 62.100 -0.176 0.000 1.008 76 T CB 0.338 69.176 68.868 -0.050 0.000 1.289 76 T HN 0.145 nan 8.240 nan 0.000 0.514 77 Y N 0.789 121.106 120.300 0.028 0.000 2.403 77 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 77 Y C 2.748 178.675 175.900 0.045 0.000 1.143 77 Y CA 1.697 59.816 58.100 0.031 0.000 1.257 77 Y CB -0.323 38.148 38.460 0.018 0.000 0.984 77 Y HN 0.741 nan 8.280 nan 0.000 0.550 78 T N -3.324 111.330 114.554 0.167 0.000 3.086 78 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 78 T C 0.410 175.223 174.700 0.189 0.000 1.074 78 T CA -0.170 62.021 62.100 0.151 0.000 0.988 78 T CB -0.364 68.575 68.868 0.119 0.000 0.988 78 T HN 0.339 nan 8.240 nan 0.000 0.530 79 N N 1.080 119.863 118.700 0.139 0.000 2.824 79 N HA 0.113 4.853 4.740 -0.000 0.000 0.224 79 N C 0.917 176.475 175.510 0.081 0.000 1.418 79 N CA -0.294 52.834 53.050 0.130 0.000 0.743 79 N CB 0.809 39.304 38.487 0.015 0.000 1.395 79 N HN 0.312 nan 8.380 nan 0.000 0.548 80 K N -0.489 119.976 120.400 0.109 0.000 2.209 80 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 80 K C 1.439 178.054 176.600 0.025 0.000 1.048 80 K CA 2.012 58.322 56.287 0.037 0.000 0.940 80 K CB -0.185 32.344 32.500 0.048 0.000 0.729 80 K HN 0.328 nan 8.250 nan 0.000 0.451 81 T N -3.576 111.009 114.554 0.051 0.000 3.067 81 T HA 0.212 4.562 4.350 -0.000 0.000 0.257 81 T C 1.676 176.402 174.700 0.043 0.000 1.105 81 T CA 0.485 62.608 62.100 0.039 0.000 1.104 81 T CB -0.052 68.843 68.868 0.045 0.000 0.925 81 T HN 0.498 nan 8.240 nan 0.000 0.498 82 G N 1.632 110.464 108.800 0.053 0.000 2.212 82 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.266 82 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.266 82 G C 0.251 175.260 174.900 0.181 0.000 0.978 82 G CA 0.172 45.334 45.100 0.104 0.000 0.632 82 G HN 0.696 nan 8.290 nan 0.000 0.537 83 R N 0.509 121.082 120.500 0.123 0.000 2.441 83 R HA 0.648 4.988 4.340 -0.000 0.000 0.284 83 R C 0.269 176.682 176.300 0.188 0.000 1.070 83 R CA 0.037 56.235 56.100 0.162 0.000 1.047 83 R CB 0.761 31.121 30.300 0.100 0.000 1.016 83 R HN 0.239 nan 8.270 nan 0.000 0.477 84 K N 0.149 120.733 120.400 0.308 0.000 2.435 84 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 84 K C -0.559 176.244 176.600 0.339 0.000 0.954 84 K CA -0.897 55.569 56.287 0.297 0.000 0.820 84 K CB 2.377 35.107 32.500 0.384 0.000 1.292 84 K HN 0.697 nan 8.250 nan 0.000 0.436 85 G N 1.007 109.982 108.800 0.292 0.000 2.332 85 G HA2 0.295 4.255 3.960 -0.000 0.000 0.310 85 G HA3 0.295 4.255 3.960 -0.000 0.000 0.310 85 G C -1.667 173.362 174.900 0.215 0.000 1.123 85 G CA -0.087 45.170 45.100 0.262 0.000 0.873 85 G HN 0.508 nan 8.290 nan 0.000 0.460 86 Y N 3.833 124.139 120.300 0.009 0.000 2.356 86 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 86 Y C -0.047 175.809 175.900 -0.074 0.000 0.958 86 Y CA -1.272 56.822 58.100 -0.009 0.000 1.196 86 Y CB 0.764 39.227 38.460 0.005 0.000 1.137 86 Y HN 0.381 nan 8.280 nan 0.000 0.485 87 I N 5.999 126.251 120.570 -0.530 0.000 2.428 87 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 87 I C 0.322 176.047 176.117 -0.653 0.000 1.019 87 I CA -0.022 60.999 61.300 -0.464 0.000 1.351 87 I CB 1.530 39.307 38.000 -0.373 0.000 1.412 87 I HN 0.712 nan 8.210 nan 0.000 0.513 88 T N 4.106 118.457 114.554 -0.338 0.000 2.693 88 T HA 0.324 4.674 4.350 -0.000 0.000 0.304 88 T C -1.044 173.630 174.700 -0.043 0.000 1.471 88 T CA -0.428 61.537 62.100 -0.225 0.000 0.993 88 T CB 0.829 69.625 68.868 -0.120 0.000 1.554 88 T HN 0.752 nan 8.240 nan 0.000 0.496 92 T N 5.031 119.228 114.554 -0.596 0.000 2.824 92 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 92 T C -0.985 173.312 174.700 -0.672 0.000 0.993 92 T CA -0.725 61.126 62.100 -0.416 0.000 0.967 92 T CB 1.492 70.223 68.868 -0.228 0.000 0.960 92 T HN 0.603 nan 8.240 nan 0.000 0.441 93 E N 4.100 124.127 120.200 -0.288 0.000 2.608 93 E HA 0.015 4.365 4.350 -0.000 0.000 0.259 93 E C -1.717 174.787 176.600 -0.160 0.000 0.951 93 E CA -1.173 55.153 56.400 -0.123 0.000 0.945 93 E CB 0.592 30.297 29.700 0.008 0.000 0.916 93 E HN 0.176 nan 8.360 nan 0.000 0.477 94 P HA -0.203 nan 4.420 nan 0.000 0.216 94 P C 0.936 178.198 177.300 -0.063 0.000 1.153 94 P CA 2.325 65.369 63.100 -0.093 0.000 0.858 94 P CB -0.073 31.606 31.700 -0.035 0.000 0.789 95 T N -5.003 109.529 114.554 -0.036 0.000 3.051 95 T HA 0.014 4.364 4.350 -0.000 0.000 0.269 95 T C 1.572 176.253 174.700 -0.032 0.000 1.127 95 T CA 1.055 63.139 62.100 -0.027 0.000 1.107 95 T CB -0.861 67.999 68.868 -0.013 0.000 0.898 95 T HN -0.064 nan 8.240 nan 0.000 0.517 96 S N 0.229 115.902 115.700 -0.046 0.000 2.540 96 S HA 0.298 4.768 4.470 -0.000 0.000 0.218 96 S C 0.794 175.361 174.600 -0.055 0.000 0.977 96 S CA -0.620 57.554 58.200 -0.043 0.000 0.918 96 S CB 0.176 63.352 63.200 -0.041 0.000 0.806 96 S HN 0.500 nan 8.310 nan 0.000 0.496 97 R N 0.465 120.920 120.500 -0.075 0.000 2.774 97 R HA 0.383 4.723 4.340 -0.000 0.000 0.269 97 R C 1.337 177.603 176.300 -0.056 0.000 1.068 97 R CA 0.735 56.786 56.100 -0.083 0.000 1.180 97 R CB 0.006 30.243 30.300 -0.105 0.000 1.077 97 R HN 0.257 nan 8.270 nan 0.000 0.513 98 G N 0.885 109.652 108.800 -0.055 0.000 2.153 98 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.252 98 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.252 98 G C 0.243 175.128 174.900 -0.024 0.000 0.994 98 G CA 0.276 45.352 45.100 -0.039 0.000 0.698 98 G HN 0.672 nan 8.290 nan 0.000 0.521 99 N N 0.221 118.909 118.700 -0.019 0.000 2.205 99 N HA 0.307 5.047 4.740 -0.000 0.000 0.201 99 N C 1.699 177.212 175.510 0.005 0.000 1.128 99 N CA 1.182 54.229 53.050 -0.004 0.000 0.867 99 N CB 0.500 38.987 38.487 0.001 0.000 0.996 99 N HN 1.416 nan 8.380 nan 0.000 0.503 100 G N 1.234 110.034 108.800 -0.001 0.000 2.141 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 100 G C 0.971 175.882 174.900 0.019 0.000 0.984 100 G CA 0.182 45.288 45.100 0.009 0.000 0.660 100 G HN 0.319 nan 8.290 nan 0.000 0.525 101 I N 0.634 121.218 120.570 0.023 0.000 2.163 101 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 101 I C 3.138 179.281 176.117 0.043 0.000 1.081 101 I CA 1.771 63.107 61.300 0.061 0.000 1.353 101 I CB -0.554 37.483 38.000 0.061 0.000 1.054 101 I HN 0.312 nan 8.210 nan 0.000 0.407 102 A N 0.407 123.229 122.820 0.003 0.000 1.908 102 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 102 A C 2.373 179.942 177.584 -0.026 0.000 1.181 102 A CA 2.524 54.554 52.037 -0.011 0.000 0.627 102 A CB -1.142 17.828 19.000 -0.051 0.000 0.818 102 A HN 0.409 nan 8.150 nan 0.000 0.445 103 T N 0.130 114.675 114.554 -0.015 0.000 2.746 103 T HA 0.082 4.432 4.350 -0.000 0.000 0.267 103 T C 1.316 176.025 174.700 0.014 0.000 1.039 103 T CA 0.958 63.067 62.100 0.016 0.000 1.142 103 T CB -0.667 68.254 68.868 0.087 0.000 0.866 103 T HN 0.630 nan 8.240 nan 0.000 0.444 107 D N 1.436 121.824 120.400 -0.020 0.000 2.123 107 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 107 D C 1.964 178.226 176.300 -0.063 0.000 0.992 107 D CA 1.391 55.421 54.000 0.051 0.000 0.833 107 D CB 0.018 40.829 40.800 0.018 0.000 0.954 107 D HN 0.296 nan 8.370 nan 0.000 0.455 108 R N 0.116 120.486 120.500 -0.216 0.000 2.092 108 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 108 R C 2.561 178.778 176.300 -0.139 0.000 1.119 108 R CA 0.531 56.411 56.100 -0.365 0.000 0.970 108 R CB -0.254 29.493 30.300 -0.922 0.000 0.864 108 R HN 0.234 nan 8.270 nan 0.000 0.440 109 L N 0.055 121.248 121.223 -0.051 0.000 2.072 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 109 L C 2.374 179.323 176.870 0.132 0.000 1.079 109 L CA 0.759 55.655 54.840 0.093 0.000 0.752 109 L CB -0.429 41.668 42.059 0.063 0.000 0.906 109 L HN 0.002 nan 8.230 nan 0.000 0.436 110 V N 0.632 120.609 119.914 0.106 0.000 2.392 110 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 110 V C 2.284 178.455 176.094 0.128 0.000 1.059 110 V CA 2.263 64.644 62.300 0.135 0.000 1.051 110 V CB -0.738 31.180 31.823 0.158 0.000 0.658 110 V HN 0.554 nan 8.190 nan 0.000 0.455 111 N N 0.100 118.859 118.700 0.099 0.000 2.166 111 N HA -0.185 4.554 4.740 -0.000 0.000 0.186 111 N C 1.793 177.397 175.510 0.157 0.000 1.019 111 N CA 1.355 54.465 53.050 0.101 0.000 0.856 111 N CB -0.109 38.413 38.487 0.058 0.000 0.993 111 N HN 0.412 nan 8.380 nan 0.000 0.426 112 E N 0.260 120.598 120.200 0.229 0.000 2.118 112 E HA -0.163 4.186 4.350 -0.000 0.000 0.195 112 E C 1.920 178.689 176.600 0.282 0.000 0.992 112 E CA 1.139 57.727 56.400 0.313 0.000 0.804 112 E CB -0.584 29.391 29.700 0.459 0.000 0.741 112 E HN 0.551 nan 8.360 nan 0.000 0.458 113 A N 1.732 124.728 122.820 0.294 0.000 1.873 113 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 113 A C 2.108 179.772 177.584 0.132 0.000 1.186 113 A CA 1.601 53.796 52.037 0.263 0.000 0.616 113 A CB -0.346 18.804 19.000 0.250 0.000 0.823 113 A HN 0.119 nan 8.150 nan 0.000 0.442 114 K N -0.403 120.070 120.400 0.120 0.000 2.097 114 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 114 K C 1.724 178.358 176.600 0.057 0.000 1.049 114 K CA 1.252 57.591 56.287 0.087 0.000 0.933 114 K CB -0.122 32.425 32.500 0.078 0.000 0.717 114 K HN 0.367 nan 8.250 nan 0.000 0.442 115 E N 0.608 120.842 120.200 0.057 0.000 2.338 115 E HA -0.128 4.221 4.350 -0.000 0.000 0.197 115 E C 0.969 177.559 176.600 -0.017 0.000 1.007 115 E CA 0.906 57.325 56.400 0.031 0.000 0.849 115 E CB 0.113 29.846 29.700 0.054 0.000 0.774 115 E HN 0.254 nan 8.360 nan 0.000 0.506 116 R N 0.542 121.010 120.500 -0.054 0.000 2.546 116 R HA 0.143 4.483 4.340 -0.000 0.000 0.320 116 R C -0.173 176.087 176.300 -0.067 0.000 1.021 116 R CA -0.217 55.804 56.100 -0.132 0.000 1.088 116 R CB 0.273 30.353 30.300 -0.367 0.000 1.278 116 R HN -0.077 nan 8.270 nan 0.000 0.557 117 N N 0.958 119.658 118.700 -0.000 0.000 2.740 117 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 117 N C -0.923 174.637 175.510 0.084 0.000 1.062 117 N CA 1.081 54.159 53.050 0.047 0.000 0.704 117 N CB -1.084 37.423 38.487 0.034 0.000 0.968 117 N HN 0.358 nan 8.380 nan 0.000 0.547 118 I N 0.472 121.093 120.570 0.086 0.000 2.433 118 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 118 I C 1.156 177.352 176.117 0.131 0.000 1.001 118 I CA -0.678 60.672 61.300 0.085 0.000 1.119 118 I CB 1.317 39.383 38.000 0.110 0.000 1.289 118 I HN 0.226 nan 8.210 nan 0.000 0.438 119 H N 3.195 122.312 119.070 0.079 0.000 3.233 119 H HA 0.400 4.956 4.556 -0.000 0.000 0.263 119 H C -0.643 174.719 175.328 0.056 0.000 1.168 119 H CA -0.572 55.511 56.048 0.059 0.000 1.159 119 H CB 0.381 30.166 29.762 0.038 0.000 1.593 119 H HN 0.131 nan 8.280 nan 0.000 0.580 120 K N 1.893 122.196 120.400 -0.162 0.000 2.413 120 K HA 0.357 4.677 4.320 -0.000 0.000 0.257 120 K C -1.002 175.624 176.600 0.042 0.000 0.946 120 K CA -0.658 55.594 56.287 -0.059 0.000 0.823 120 K CB 2.562 34.993 32.500 -0.116 0.000 1.109 120 K HN 0.153 nan 8.250 nan 0.000 0.427 121 I N 2.327 122.934 120.570 0.062 0.000 2.603 121 I HA 0.447 4.617 4.170 -0.000 0.000 0.300 121 I C 0.484 176.717 176.117 0.193 0.000 1.017 121 I CA -0.987 60.394 61.300 0.135 0.000 1.098 121 I CB 1.260 39.342 38.000 0.138 0.000 1.279 121 I HN 0.722 nan 8.210 nan 0.000 0.437 122 C N 5.054 124.476 119.300 0.204 0.000 3.236 122 C HA 0.962 5.422 4.460 -0.000 0.000 0.312 122 C C -0.755 174.203 174.990 -0.053 0.000 1.374 122 C CA -0.712 58.403 59.018 0.161 0.000 1.455 122 C CB 1.368 29.194 27.740 0.143 0.000 1.834 122 C HN 0.837 nan 8.230 nan 0.000 0.460 123 L N -1.084 120.010 121.223 -0.215 0.000 2.940 123 L HA 0.873 5.213 4.340 -0.000 0.000 0.270 123 L C -1.290 175.367 176.870 -0.354 0.000 1.030 123 L CA -0.782 53.747 54.840 -0.518 0.000 0.928 123 L CB 0.854 42.432 42.059 -0.802 0.000 1.506 123 L HN 0.587 nan 8.230 nan 0.000 0.405 124 V N 1.335 121.058 119.914 -0.318 0.000 2.347 124 V HA 0.835 4.955 4.120 -0.000 0.000 0.280 124 V C 0.571 176.576 176.094 -0.148 0.000 1.021 124 V CA -0.115 62.077 62.300 -0.180 0.000 0.847 124 V CB 1.089 32.861 31.823 -0.084 0.000 0.990 124 V HN 1.086 nan 8.190 nan 0.000 0.444 125 A N 4.481 127.254 122.820 -0.079 0.000 2.362 125 A HA 0.656 4.976 4.320 -0.000 0.000 0.276 125 A C 0.699 178.307 177.584 0.039 0.000 1.153 125 A CA -0.139 51.927 52.037 0.048 0.000 0.813 125 A CB 0.392 19.454 19.000 0.103 0.000 1.081 125 A HN 1.013 nan 8.150 nan 0.000 0.507 126 S N 2.587 118.323 115.700 0.060 0.000 2.661 126 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 126 S C 0.963 175.560 174.600 -0.005 0.000 1.225 126 S CA -0.252 57.960 58.200 0.020 0.000 0.986 126 S CB 0.682 63.895 63.200 0.022 0.000 1.008 126 S HN 0.658 nan 8.310 nan 0.000 0.565 127 K N -0.191 120.202 120.400 -0.012 0.000 2.063 127 K HA 0.004 4.324 4.320 -0.000 0.000 0.208 127 K C 1.877 178.444 176.600 -0.054 0.000 1.048 127 K CA 1.475 57.747 56.287 -0.025 0.000 0.928 127 K CB -0.584 31.907 32.500 -0.016 0.000 0.713 127 K HN 0.515 nan 8.250 nan 0.000 0.442 128 L N -0.584 120.599 121.223 -0.067 0.000 2.270 128 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 128 L C 2.374 179.126 176.870 -0.198 0.000 1.104 128 L CA 0.701 55.477 54.840 -0.107 0.000 0.804 128 L CB -0.288 41.716 42.059 -0.091 0.000 0.937 128 L HN 0.301 nan 8.230 nan 0.000 0.450 129 G N -0.426 108.243 108.800 -0.219 0.000 2.421 129 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 129 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 129 G C 1.694 176.168 174.900 -0.711 0.000 1.143 129 G CA 0.161 44.945 45.100 -0.526 0.000 0.784 129 G HN 0.182 nan 8.290 nan 0.000 0.541 130 R N 0.932 121.280 120.500 -0.254 0.000 2.080 130 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 130 R C -0.164 176.063 176.300 -0.123 0.000 1.137 130 R CA 1.886 57.925 56.100 -0.102 0.000 0.943 130 R CB -0.803 29.485 30.300 -0.020 0.000 0.846 130 R HN 0.297 nan 8.270 nan 0.000 0.431 131 P HA -0.090 nan 4.420 nan 0.000 0.218 131 P C 1.349 178.585 177.300 -0.107 0.000 1.149 131 P CA 0.938 63.988 63.100 -0.083 0.000 0.817 131 P CB 0.004 31.657 31.700 -0.077 0.000 0.785 132 V N -1.296 118.460 119.914 -0.263 0.000 2.295 132 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 132 V C 2.263 178.293 176.094 -0.107 0.000 1.049 132 V CA 1.885 64.025 62.300 -0.266 0.000 1.024 132 V CB -1.632 29.894 31.823 -0.495 0.000 0.648 132 V HN 0.005 nan 8.190 nan 0.000 0.447 133 Y N 0.354 120.644 120.300 -0.016 0.000 2.242 133 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 133 Y C 2.482 178.531 175.900 0.250 0.000 1.137 133 Y CA 0.340 58.456 58.100 0.026 0.000 1.181 133 Y CB -0.826 37.425 38.460 -0.349 0.000 0.989 133 Y HN 0.120 nan 8.280 nan 0.000 0.527 134 K N 0.835 121.384 120.400 0.249 0.000 2.026 134 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 134 K C 2.085 178.797 176.600 0.188 0.000 1.048 134 K CA 1.255 57.665 56.287 0.205 0.000 0.929 134 K CB -0.515 32.051 32.500 0.110 0.000 0.713 134 K HN 0.312 nan 8.250 nan 0.000 0.439 135 K N -0.224 120.266 120.400 0.150 0.000 2.103 135 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 135 K C 2.065 178.773 176.600 0.181 0.000 1.048 135 K CA 1.286 57.649 56.287 0.127 0.000 0.930 135 K CB -0.180 32.373 32.500 0.087 0.000 0.716 135 K HN 0.077 nan 8.250 nan 0.000 0.444 136 Y N -0.472 119.922 120.300 0.156 0.000 2.457 136 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 136 Y C 1.253 177.232 175.900 0.131 0.000 1.125 136 Y CA 1.506 59.713 58.100 0.179 0.000 1.254 136 Y CB 0.625 39.279 38.460 0.324 0.000 1.012 136 Y HN 0.349 nan 8.280 nan 0.000 0.555 137 G N -1.838 107.105 108.800 0.238 0.000 2.205 137 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.180 137 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.180 137 G C -0.010 174.943 174.900 0.088 0.000 1.004 137 G CA -0.407 44.737 45.100 0.073 0.000 0.670 137 G HN 0.106 nan 8.290 nan 0.000 0.496 138 F N 2.055 122.107 119.950 0.170 0.000 2.518 138 F HA 0.483 5.010 4.527 0.000 0.000 0.359 138 F C 1.005 176.861 175.800 0.093 0.000 1.118 138 F CA 0.370 58.444 58.000 0.124 0.000 1.287 138 F CB 0.759 39.831 39.000 0.119 0.000 1.132 138 F HN -0.017 nan 8.300 nan 0.000 0.587 139 Q N 2.239 122.173 119.800 0.223 0.000 2.312 139 Q HA 0.212 4.552 4.340 -0.000 0.000 0.263 139 Q C -0.848 175.243 176.000 0.152 0.000 0.995 139 Q CA -0.968 54.925 55.803 0.150 0.000 0.853 139 Q CB 1.657 30.451 28.738 0.094 0.000 1.300 139 Q HN 0.520 nan 8.270 nan 0.000 0.448 140 D N 1.673 122.146 120.400 0.123 0.000 2.601 140 D HA -0.027 4.613 4.640 -0.000 0.000 0.229 140 D C -0.322 176.049 176.300 0.119 0.000 1.140 140 D CA 1.051 55.116 54.000 0.108 0.000 0.862 140 D CB 0.477 41.327 40.800 0.084 0.000 1.192 140 D HN 0.304 nan 8.370 nan 0.000 0.480 141 T N 2.030 116.667 114.554 0.139 0.000 3.209 141 T HA 0.102 4.452 4.350 -0.000 0.000 0.366 141 T C 0.192 174.999 174.700 0.179 0.000 1.293 141 T CA -0.652 61.558 62.100 0.184 0.000 1.417 141 T CB 0.551 69.609 68.868 0.317 0.000 1.013 141 T HN 0.120 nan 8.240 nan 0.000 0.572 142 D N 1.365 121.833 120.400 0.114 0.000 2.351 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 142 D C 1.570 177.921 176.300 0.084 0.000 0.968 142 D CA 0.940 54.995 54.000 0.092 0.000 0.899 142 D CB 0.402 41.237 40.800 0.058 0.000 0.907 142 D HN 0.516 nan 8.370 nan 0.000 0.514 143 E N -0.825 119.420 120.200 0.074 0.000 2.285 143 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 143 E C 0.015 176.595 176.600 -0.034 0.000 0.997 143 E CA 0.071 56.463 56.400 -0.013 0.000 0.845 143 E CB 0.014 29.657 29.700 -0.094 0.000 0.782 143 E HN 0.309 nan 8.360 nan 0.000 0.491 144 W N 1.213 122.514 121.300 0.001 0.000 2.356 144 W HA 0.340 5.000 4.660 0.000 0.000 0.311 144 W C -0.304 176.221 176.519 0.009 0.000 1.328 144 W CA -0.115 57.232 57.345 0.003 0.000 1.251 144 W CB 0.419 29.886 29.460 0.011 0.000 1.280 144 W HN -0.100 nan 8.180 nan 0.000 0.524 145 L N 3.597 124.962 121.223 0.236 0.000 2.354 145 L HA 0.572 4.912 4.340 -0.000 0.000 0.264 145 L C -0.343 176.630 176.870 0.173 0.000 1.008 145 L CA -1.226 53.707 54.840 0.155 0.000 0.819 145 L CB 2.169 44.265 42.059 0.061 0.000 1.339 145 L HN 0.292 nan 8.230 nan 0.000 0.420 146 E N 2.111 122.389 120.200 0.130 0.000 2.293 146 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 146 E C -1.604 175.050 176.600 0.090 0.000 0.879 146 E CA -0.896 55.577 56.400 0.122 0.000 0.756 146 E CB 3.458 33.230 29.700 0.121 0.000 1.208 146 E HN 0.203 nan 8.360 nan 0.000 0.428 147 L N 2.784 124.058 121.223 0.086 0.000 2.313 147 L HA 0.422 4.762 4.340 -0.000 0.000 0.283 147 L C -1.034 175.901 176.870 0.110 0.000 1.013 147 L CA -0.513 54.383 54.840 0.093 0.000 0.816 147 L CB 1.328 43.422 42.059 0.058 0.000 1.236 147 L HN 0.393 nan 8.230 nan 0.000 0.419 148 N N 4.818 123.606 118.700 0.147 0.000 2.457 148 N HA 0.232 4.972 4.740 -0.000 0.000 0.250 148 N C 0.590 176.172 175.510 0.120 0.000 0.982 148 N CA -0.213 52.902 53.050 0.108 0.000 0.941 148 N CB 0.848 39.384 38.487 0.080 0.000 1.120 148 N HN 0.812 nan 8.380 nan 0.000 0.505 149 L N 3.079 124.369 121.223 0.110 0.000 2.362 149 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 149 L C 1.541 178.492 176.870 0.136 0.000 1.134 149 L CA 0.714 55.650 54.840 0.160 0.000 0.807 149 L CB -0.073 42.075 42.059 0.149 0.000 0.927 149 L HN 0.562 nan 8.230 nan 0.000 0.447 150 L N -1.173 120.086 121.223 0.060 0.000 2.492 150 L HA -0.028 4.312 4.340 -0.000 0.000 0.223 150 L C 2.155 179.015 176.870 -0.017 0.000 1.132 150 L CA 0.406 55.253 54.840 0.012 0.000 0.850 150 L CB -0.208 41.848 42.059 -0.005 0.000 0.966 150 L HN 0.232 nan 8.230 nan 0.000 0.454 151 E N -1.555 118.623 120.200 -0.036 0.000 2.290 151 E HA 0.165 4.515 4.350 -0.000 0.000 0.197 151 E C 0.276 176.656 176.600 -0.365 0.000 0.948 151 E CA 0.514 56.786 56.400 -0.214 0.000 0.895 151 E CB 0.621 30.151 29.700 -0.284 0.000 0.865 151 E HN 0.402 nan 8.360 nan 0.000 0.486 152 H N -0.193 118.932 119.070 0.091 0.000 2.589 152 H HA 0.496 5.052 4.556 -0.000 0.000 0.351 152 H C -0.174 175.232 175.328 0.129 0.000 1.074 152 H CA -0.177 55.918 56.048 0.078 0.000 1.203 152 H CB 1.738 31.516 29.762 0.026 0.000 1.558 152 H HN 0.084 nan 8.280 nan 0.000 0.522 153 H N 0.000 119.142 119.070 0.121 0.000 2.539 153 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 153 H CA 0.000 56.090 56.048 0.069 0.000 1.023 153 H CB 0.000 29.786 29.762 0.039 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496