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 3fdm_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYGNN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 Q N 2.167 121.970 119.800 0.006 0.000 2.172 3 Q HA 0.038 4.366 4.340 -0.020 0.000 0.200 3 Q C 1.991 177.977 176.000 -0.024 0.000 0.964 3 Q CA 1.954 57.754 55.803 -0.004 0.000 0.855 3 Q CB -0.003 28.728 28.738 -0.012 0.000 0.918 3 Q HN 0.785 nan 8.270 nan 0.000 0.444 4 S N 0.848 116.530 115.700 -0.030 0.000 2.368 4 S HA -0.112 4.346 4.470 -0.020 0.000 0.224 4 S C 1.535 176.116 174.600 -0.032 0.000 1.029 4 S CA 1.118 59.295 58.200 -0.038 0.000 0.988 4 S CB -0.281 62.897 63.200 -0.038 0.000 0.838 4 S HN 0.376 nan 8.310 nan 0.000 0.462 5 N N 1.518 120.205 118.700 -0.022 0.000 2.166 5 N HA -0.085 4.643 4.740 -0.020 0.000 0.186 5 N C 1.826 177.324 175.510 -0.019 0.000 1.019 5 N CA 1.143 54.180 53.050 -0.021 0.000 0.856 5 N CB -0.377 38.101 38.487 -0.015 0.000 0.993 5 N HN 0.397 nan 8.380 nan 0.000 0.426 6 R N 1.564 122.057 120.500 -0.011 0.000 2.096 6 R HA -0.022 4.305 4.340 -0.020 0.000 0.235 6 R C 1.844 178.122 176.300 -0.037 0.000 1.127 6 R CA 1.292 57.387 56.100 -0.008 0.000 0.968 6 R CB -0.310 29.997 30.300 0.012 0.000 0.861 6 R HN 0.154 nan 8.270 nan 0.000 0.440 7 E N -0.085 120.087 120.200 -0.047 0.000 2.106 7 E HA -0.150 4.187 4.350 -0.020 0.000 0.192 7 E C 1.701 178.256 176.600 -0.074 0.000 0.984 7 E CA 1.006 57.362 56.400 -0.072 0.000 0.806 7 E CB -0.018 29.643 29.700 -0.066 0.000 0.750 7 E HN 0.265 nan 8.360 nan 0.000 0.458 8 L N 0.183 121.378 121.223 -0.047 0.000 2.072 8 L HA -0.133 4.194 4.340 -0.020 0.000 0.205 8 L C 2.390 179.263 176.870 0.004 0.000 1.079 8 L CA 1.000 55.825 54.840 -0.025 0.000 0.752 8 L CB -0.629 41.414 42.059 -0.027 0.000 0.906 8 L HN -0.061 nan 8.230 nan 0.000 0.436 9 V N -1.366 118.541 119.914 -0.012 0.000 2.255 9 V HA -0.299 3.809 4.120 -0.020 0.000 0.247 9 V C 2.457 178.541 176.094 -0.016 0.000 1.051 9 V CA 1.762 64.072 62.300 0.017 0.000 1.018 9 V CB -0.607 31.225 31.823 0.014 0.000 0.641 9 V HN 0.250 nan 8.190 nan 0.000 0.445 10 V N 0.689 120.508 119.914 -0.160 0.000 2.392 10 V HA -0.341 3.767 4.120 -0.020 0.000 0.249 10 V C 2.269 178.114 176.094 -0.414 0.000 1.059 10 V CA 2.551 64.561 62.300 -0.482 0.000 1.051 10 V CB -0.781 30.698 31.823 -0.574 0.000 0.658 10 V HN 0.747 nan 8.190 nan 0.000 0.455 11 D N -0.809 119.473 120.400 -0.196 0.000 2.117 11 D HA -0.222 4.406 4.640 -0.020 0.000 0.198 11 D C 1.962 178.257 176.300 -0.009 0.000 0.982 11 D CA 1.249 55.175 54.000 -0.123 0.000 0.828 11 D CB -0.161 40.594 40.800 -0.075 0.000 0.967 11 D HN 0.366 nan 8.370 nan 0.000 0.464 12 F N 0.777 120.695 119.950 -0.053 0.000 2.084 12 F HA -0.029 4.485 4.527 -0.021 0.000 0.296 12 F C 1.900 177.759 175.800 0.098 0.000 1.111 12 F CA 1.232 59.259 58.000 0.045 0.000 1.224 12 F CB -0.252 38.763 39.000 0.026 0.000 0.991 12 F HN -0.017 nan 8.300 nan 0.000 0.471 13 L N -0.567 120.799 121.223 0.239 0.000 2.012 13 L HA -0.274 4.054 4.340 -0.020 0.000 0.210 13 L C 2.534 179.496 176.870 0.153 0.000 1.073 13 L CA 1.636 56.604 54.840 0.213 0.000 0.748 13 L CB -1.175 41.060 42.059 0.293 0.000 0.891 13 L HN 0.102 nan 8.230 nan 0.000 0.431 14 S N -1.043 114.687 115.700 0.050 0.000 2.370 14 S HA -0.252 4.206 4.470 -0.020 0.000 0.226 14 S C 1.846 176.504 174.600 0.097 0.000 1.033 14 S CA 1.514 59.782 58.200 0.114 0.000 1.011 14 S CB -0.487 62.669 63.200 -0.074 0.000 0.852 14 S HN 0.408 nan 8.310 nan 0.000 0.457 15 Y N 2.504 122.737 120.300 -0.111 0.000 2.114 15 Y HA -0.155 4.383 4.550 -0.020 0.000 0.284 15 Y C 2.082 177.886 175.900 -0.160 0.000 1.143 15 Y CA 1.657 59.664 58.100 -0.155 0.000 1.135 15 Y CB -0.447 37.864 38.460 -0.249 0.000 0.980 15 Y HN -0.037 nan 8.280 nan 0.000 0.499 16 K N 0.532 120.721 120.400 -0.353 0.000 2.063 16 K HA -0.135 4.172 4.320 -0.020 0.000 0.208 16 K C 2.195 178.707 176.600 -0.146 0.000 1.048 16 K CA 1.664 57.745 56.287 -0.343 0.000 0.928 16 K CB -0.811 31.559 32.500 -0.217 0.000 0.713 16 K HN 0.409 nan 8.250 nan 0.000 0.442 17 L N 0.607 121.833 121.223 0.005 0.000 2.046 17 L HA -0.224 4.104 4.340 -0.020 0.000 0.208 17 L C 2.310 179.217 176.870 0.062 0.000 1.077 17 L CA 1.757 56.677 54.840 0.133 0.000 0.747 17 L CB -0.674 41.521 42.059 0.226 0.000 0.896 17 L HN 0.288 nan 8.230 nan 0.000 0.432 18 S N -1.179 114.511 115.700 -0.017 0.000 2.428 18 S HA -0.212 4.246 4.470 -0.020 0.000 0.230 18 S C 1.838 176.353 174.600 -0.141 0.000 1.014 18 S CA 0.698 58.873 58.200 -0.041 0.000 0.957 18 S CB -0.295 62.898 63.200 -0.012 0.000 0.784 18 S HN 0.443 nan 8.310 nan 0.000 0.499 19 Q N 0.576 120.223 119.800 -0.255 0.000 2.291 19 Q HA 0.043 4.371 4.340 -0.020 0.000 0.206 19 Q C 1.280 177.157 176.000 -0.204 0.000 0.976 19 Q CA 0.905 56.544 55.803 -0.272 0.000 0.875 19 Q CB 0.033 28.542 28.738 -0.383 0.000 0.927 19 Q HN 0.424 nan 8.270 nan 0.000 0.450 20 K N -1.346 118.929 120.400 -0.208 0.000 2.358 20 K HA 0.163 4.471 4.320 -0.020 0.000 0.197 20 K C 0.826 177.154 176.600 -0.454 0.000 1.025 20 K CA 0.696 56.801 56.287 -0.304 0.000 1.104 20 K CB 1.331 33.646 32.500 -0.308 0.000 0.855 20 K HN 0.287 nan 8.250 nan 0.000 0.531 21 G N 1.094 109.722 108.800 -0.287 0.000 2.176 21 G HA2 -0.270 3.677 3.960 -0.020 0.000 0.253 21 G HA3 -0.270 3.677 3.960 -0.020 0.000 0.253 21 G C -0.193 174.620 174.900 -0.144 0.000 0.979 21 G CA -0.031 44.934 45.100 -0.225 0.000 0.641 21 G HN 0.176 nan 8.290 nan 0.000 0.530 22 Y N 1.324 121.614 120.300 -0.017 0.000 2.392 22 Y HA 0.675 5.213 4.550 -0.021 0.000 0.323 22 Y C 0.947 176.858 175.900 0.018 0.000 1.291 22 Y CA -1.036 57.062 58.100 -0.003 0.000 1.345 22 Y CB 1.626 40.084 38.460 -0.003 0.000 1.320 22 Y HN 0.507 nan 8.280 nan 0.000 0.518 23 S N 0.659 116.490 115.700 0.219 0.000 2.548 23 S HA 0.310 4.768 4.470 -0.020 0.000 0.286 23 S C -1.234 173.470 174.600 0.173 0.000 1.098 23 S CA -1.066 57.237 58.200 0.172 0.000 0.930 23 S CB 1.211 64.485 63.200 0.123 0.000 1.070 23 S HN 0.772 nan 8.310 nan 0.000 0.480 24 W N 2.899 124.220 121.300 0.035 0.000 2.322 24 W HA 0.406 5.053 4.660 -0.020 0.000 0.328 24 W C -0.620 175.906 176.519 0.010 0.000 1.395 24 W CA 0.409 57.766 57.345 0.021 0.000 1.267 24 W CB 0.804 30.279 29.460 0.026 0.000 1.259 24 W HN 0.750 nan 8.180 nan 0.000 0.560 25 S N 5.891 121.280 115.700 -0.519 0.000 2.776 25 S HA 0.265 4.723 4.470 -0.020 0.000 0.284 25 S C -0.775 173.521 174.600 -0.506 0.000 1.160 25 S CA -0.474 57.512 58.200 -0.357 0.000 1.051 25 S CB 1.172 64.266 63.200 -0.177 0.000 1.037 25 S HN 0.717 nan 8.310 nan 0.000 0.485 84 A N 0.146 122.940 122.820 -0.044 0.000 1.978 84 A HA 0.031 4.339 4.320 -0.020 0.000 0.220 84 A C 2.127 179.700 177.584 -0.020 0.000 1.170 84 A CA 2.439 54.459 52.037 -0.029 0.000 0.636 84 A CB -0.203 18.780 19.000 -0.029 0.000 0.810 84 A HN 0.700 nan 8.150 nan 0.000 0.448 85 A N -0.770 122.043 122.820 -0.012 0.000 1.898 85 A HA 0.142 4.449 4.320 -0.020 0.000 0.214 85 A C 2.185 179.784 177.584 0.026 0.000 1.183 85 A CA 1.403 53.445 52.037 0.008 0.000 0.622 85 A CB -0.725 18.285 19.000 0.016 0.000 0.824 85 A HN 0.358 nan 8.150 nan 0.000 0.444 86 V N 0.597 120.518 119.914 0.012 0.000 2.295 86 V HA -0.285 3.823 4.120 -0.020 0.000 0.246 86 V C 2.396 178.430 176.094 -0.101 0.000 1.049 86 V CA 2.340 64.636 62.300 -0.006 0.000 1.024 86 V CB -0.808 30.944 31.823 -0.119 0.000 0.648 86 V HN 0.529 nan 8.190 nan 0.000 0.447 87 K N 0.051 120.374 120.400 -0.128 0.000 2.063 87 K HA -0.283 4.025 4.320 -0.020 0.000 0.208 87 K C 2.293 178.853 176.600 -0.067 0.000 1.048 87 K CA 1.952 58.160 56.287 -0.132 0.000 0.928 87 K CB -0.230 32.224 32.500 -0.077 0.000 0.713 87 K HN 0.422 nan 8.250 nan 0.000 0.442 88 Q N 1.013 120.799 119.800 -0.022 0.000 2.083 88 Q HA -0.048 4.279 4.340 -0.020 0.000 0.198 88 Q C 1.900 177.918 176.000 0.030 0.000 0.969 88 Q CA 1.684 57.488 55.803 0.002 0.000 0.838 88 Q CB -0.212 28.529 28.738 0.007 0.000 0.900 88 Q HN 0.272 nan 8.270 nan 0.000 0.436 89 A N 0.327 123.185 122.820 0.065 0.000 1.902 89 A HA -0.140 4.168 4.320 -0.020 0.000 0.217 89 A C 2.001 179.706 177.584 0.203 0.000 1.181 89 A CA 1.528 53.644 52.037 0.130 0.000 0.623 89 A CB -0.863 18.245 19.000 0.179 0.000 0.818 89 A HN 0.470 nan 8.150 nan 0.000 0.443 90 L N -0.143 121.171 121.223 0.152 0.000 2.056 90 L HA -0.092 4.236 4.340 -0.020 0.000 0.207 90 L C 2.473 179.322 176.870 -0.034 0.000 1.078 90 L CA 1.758 56.591 54.840 -0.011 0.000 0.749 90 L CB -0.694 41.124 42.059 -0.401 0.000 0.901 90 L HN 0.355 nan 8.230 nan 0.000 0.433 91 R N -0.452 120.031 120.500 -0.030 0.000 2.083 91 R HA -0.192 4.136 4.340 -0.020 0.000 0.237 91 R C 2.128 178.446 176.300 0.030 0.000 1.137 91 R CA 1.864 57.961 56.100 -0.005 0.000 0.951 91 R CB -0.428 29.871 30.300 -0.002 0.000 0.851 91 R HN 0.483 nan 8.270 nan 0.000 0.434 92 E N 0.350 120.578 120.200 0.047 0.000 2.085 92 E HA -0.208 4.130 4.350 -0.020 0.000 0.194 92 E C 2.039 178.695 176.600 0.095 0.000 0.994 92 E CA 1.373 57.810 56.400 0.062 0.000 0.801 92 E CB -0.133 29.603 29.700 0.060 0.000 0.743 92 E HN 0.390 nan 8.360 nan 0.000 0.453 93 A N 0.895 123.795 122.820 0.133 0.000 1.930 93 A HA -0.071 4.237 4.320 -0.020 0.000 0.217 93 A C 2.394 180.074 177.584 0.159 0.000 1.175 93 A CA 1.614 53.764 52.037 0.188 0.000 0.627 93 A CB -1.020 18.100 19.000 0.201 0.000 0.815 93 A HN 0.365 nan 8.150 nan 0.000 0.443 94 G N -0.232 108.622 108.800 0.089 0.000 2.404 94 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.215 94 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.215 94 G C 1.172 176.118 174.900 0.075 0.000 1.174 94 G CA 1.145 46.283 45.100 0.064 0.000 0.780 94 G HN 0.419 nan 8.290 nan 0.000 0.537 95 D N 0.282 120.717 120.400 0.057 0.000 2.158 95 D HA -0.111 4.517 4.640 -0.020 0.000 0.197 95 D C 2.344 178.662 176.300 0.030 0.000 0.995 95 D CA 1.460 55.483 54.000 0.038 0.000 0.846 95 D CB -0.057 40.762 40.800 0.032 0.000 0.941 95 D HN 0.452 nan 8.370 nan 0.000 0.456 96 E N -0.425 119.809 120.200 0.057 0.000 2.122 96 E HA -0.077 4.261 4.350 -0.020 0.000 0.190 96 E C 1.867 178.451 176.600 -0.028 0.000 0.977 96 E CA 0.359 56.770 56.400 0.018 0.000 0.820 96 E CB -0.508 29.225 29.700 0.055 0.000 0.770 96 E HN 0.234 nan 8.360 nan 0.000 0.462 97 F N 1.475 121.376 119.950 -0.082 0.000 2.134 97 F HA -0.085 4.429 4.527 -0.021 0.000 0.299 97 F C 1.852 177.540 175.800 -0.186 0.000 1.097 97 F CA 1.933 59.883 58.000 -0.084 0.000 1.264 97 F CB 0.003 39.042 39.000 0.065 0.000 1.001 97 F HN 0.056 nan 8.300 nan 0.000 0.479 98 E N -0.028 120.171 120.200 -0.003 0.000 2.072 98 E HA -0.198 4.140 4.350 -0.020 0.000 0.191 98 E C 1.998 178.529 176.600 -0.115 0.000 0.985 98 E CA 1.221 57.508 56.400 -0.189 0.000 0.801 98 E CB -0.347 29.252 29.700 -0.168 0.000 0.750 98 E HN 0.372 nan 8.360 nan 0.000 0.452 99 L N 1.867 123.027 121.223 -0.104 0.000 1.973 99 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 99 L C 2.374 179.135 176.870 -0.181 0.000 1.073 99 L CA 1.885 56.668 54.840 -0.096 0.000 0.746 99 L CB -0.410 41.604 42.059 -0.076 0.000 0.891 99 L HN -0.015 nan 8.230 nan 0.000 0.433 100 R N -1.417 118.872 120.500 -0.352 0.000 2.237 100 R HA -0.161 4.167 4.340 -0.020 0.000 0.219 100 R C 0.282 176.212 176.300 -0.618 0.000 1.080 100 R CA 1.424 57.219 56.100 -0.508 0.000 0.995 100 R CB -0.666 29.280 30.300 -0.591 0.000 0.875 100 R HN 0.542 nan 8.270 nan 0.000 0.462 101 Y N 0.238 120.418 120.300 -0.200 0.000 2.722 101 Y HA 0.419 4.957 4.550 -0.021 0.000 0.314 101 Y C 1.255 177.133 175.900 -0.036 0.000 1.008 101 Y CA -1.175 56.814 58.100 -0.186 0.000 1.294 101 Y CB 0.482 38.705 38.460 -0.395 0.000 1.231 101 Y HN -0.180 nan 8.280 nan 0.000 0.558 102 R N 0.996 121.542 120.500 0.076 0.000 2.112 102 R HA -0.211 4.117 4.340 -0.020 0.000 0.242 102 R C 2.318 178.718 176.300 0.166 0.000 1.137 102 R CA 1.511 57.692 56.100 0.136 0.000 0.944 102 R CB -0.334 30.009 30.300 0.072 0.000 0.857 102 R HN 0.491 nan 8.270 nan 0.000 0.435 103 R N 0.385 120.953 120.500 0.114 0.000 2.070 103 R HA -0.100 4.228 4.340 -0.020 0.000 0.232 103 R C 2.068 178.427 176.300 0.099 0.000 1.138 103 R CA 1.801 57.955 56.100 0.089 0.000 0.936 103 R CB -0.364 29.973 30.300 0.062 0.000 0.839 103 R HN 0.206 nan 8.270 nan 0.000 0.429 104 A N 0.510 123.399 122.820 0.116 0.000 1.908 104 A HA -0.193 4.114 4.320 -0.020 0.000 0.218 104 A C 2.037 179.717 177.584 0.159 0.000 1.181 104 A CA 1.348 53.442 52.037 0.095 0.000 0.627 104 A CB -0.807 18.220 19.000 0.044 0.000 0.818 104 A HN 0.515 nan 8.150 nan 0.000 0.445 105 F N 1.929 121.917 119.950 0.063 0.000 2.102 105 F HA -0.175 4.342 4.527 -0.017 0.000 0.298 105 F C 2.815 178.666 175.800 0.084 0.000 1.105 105 F CA 1.911 59.974 58.000 0.106 0.000 1.239 105 F CB -0.430 38.660 39.000 0.150 0.000 0.991 105 F HN 0.320 nan 8.300 nan 0.000 0.474 106 S N -1.017 114.710 115.700 0.044 0.000 2.447 106 S HA -0.171 4.287 4.470 -0.020 0.000 0.233 106 S C 1.849 176.406 174.600 -0.072 0.000 1.006 106 S CA 1.042 59.204 58.200 -0.064 0.000 0.957 106 S CB -0.680 62.529 63.200 0.015 0.000 0.773 106 S HN 0.401 nan 8.310 nan 0.000 0.507 107 D N 1.633 122.016 120.400 -0.029 0.000 2.116 107 D HA -0.092 4.536 4.640 -0.020 0.000 0.193 107 D C 1.854 178.113 176.300 -0.068 0.000 0.998 107 D CA 1.180 55.160 54.000 -0.034 0.000 0.836 107 D CB -0.240 40.555 40.800 -0.009 0.000 0.951 107 D HN 0.347 nan 8.370 nan 0.000 0.449 108 L N 0.566 121.734 121.223 -0.091 0.000 2.044 108 L HA -0.137 4.191 4.340 -0.020 0.000 0.205 108 L C 2.390 179.175 176.870 -0.142 0.000 1.075 108 L CA 1.167 55.942 54.840 -0.107 0.000 0.747 108 L CB -0.527 41.475 42.059 -0.096 0.000 0.903 108 L HN 0.032 nan 8.230 nan 0.000 0.435 109 T N -0.347 114.065 114.554 -0.236 0.000 2.624 109 T HA -0.226 4.112 4.350 -0.020 0.000 0.268 109 T C 2.019 176.622 174.700 -0.162 0.000 1.041 109 T CA 1.902 63.861 62.100 -0.236 0.000 1.159 109 T CB -0.237 68.445 68.868 -0.311 0.000 0.863 109 T HN 0.353 nan 8.240 nan 0.000 0.434 110 S N 1.232 116.851 115.700 -0.134 0.000 2.372 110 S HA -0.197 4.260 4.470 -0.020 0.000 0.227 110 S C 2.056 176.544 174.600 -0.188 0.000 1.044 110 S CA 1.390 59.519 58.200 -0.118 0.000 1.050 110 S CB -0.380 62.777 63.200 -0.072 0.000 0.901 110 S HN 0.605 nan 8.310 nan 0.000 0.447 111 Q N 0.019 119.710 119.800 -0.181 0.000 2.482 111 Q HA 0.113 4.441 4.340 -0.020 0.000 0.209 111 Q C -0.635 175.138 176.000 -0.379 0.000 0.961 111 Q CA -0.058 55.605 55.803 -0.234 0.000 0.945 111 Q CB -0.092 28.581 28.738 -0.108 0.000 1.012 111 Q HN 0.277 nan 8.270 nan 0.000 0.515 112 L N 1.464 122.503 121.223 -0.307 0.000 2.477 112 L HA -0.005 4.323 4.340 -0.020 0.000 0.272 112 L C -0.351 176.279 176.870 -0.400 0.000 1.157 112 L CA 1.067 55.769 54.840 -0.229 0.000 0.889 112 L CB 0.030 42.022 42.059 -0.112 0.000 1.158 112 L HN 0.140 nan 8.230 nan 0.000 0.473 113 H N 3.735 122.820 119.070 0.025 0.000 2.348 113 H HA 0.332 4.889 4.556 0.001 0.000 0.232 113 H C -0.368 174.979 175.328 0.031 0.000 1.419 113 H CA -0.917 55.144 56.048 0.021 0.000 1.416 113 H CB 0.443 30.215 29.762 0.016 0.000 1.510 113 H HN 0.301 nan 8.280 nan 0.000 0.507 114 I N 2.991 123.623 120.570 0.104 0.000 2.587 114 I HA 0.020 4.178 4.170 -0.020 0.000 0.284 114 I C 1.074 177.243 176.117 0.088 0.000 1.134 114 I CA 0.268 61.620 61.300 0.088 0.000 1.410 114 I CB -0.296 37.736 38.000 0.053 0.000 1.392 114 I HN 0.513 nan 8.210 nan 0.000 0.545 115 T N 4.246 118.855 114.554 0.091 0.000 2.906 115 T HA 0.517 4.855 4.350 -0.020 0.000 0.295 115 T C -2.160 172.594 174.700 0.090 0.000 1.075 115 T CA -1.806 60.339 62.100 0.076 0.000 1.005 115 T CB 2.236 71.143 68.868 0.065 0.000 1.136 115 T HN 0.180 nan 8.240 nan 0.000 0.498 116 P HA 0.006 nan 4.420 nan 0.000 0.216 116 P C 1.789 179.159 177.300 0.115 0.000 1.153 116 P CA 1.468 64.625 63.100 0.095 0.000 0.858 116 P CB -0.350 31.388 31.700 0.063 0.000 0.789 117 G N -1.182 107.670 108.800 0.086 0.000 2.443 117 G HA2 -0.172 3.776 3.960 -0.020 0.000 0.219 117 G HA3 -0.172 3.776 3.960 -0.020 0.000 0.219 117 G C 1.207 176.161 174.900 0.091 0.000 1.131 117 G CA 1.513 46.661 45.100 0.080 0.000 0.775 117 G HN 0.414 nan 8.290 nan 0.000 0.547 118 T N -3.091 111.522 114.554 0.097 0.000 3.044 118 T HA 0.589 4.927 4.350 -0.020 0.000 0.260 118 T C 2.170 176.939 174.700 0.114 0.000 1.019 118 T CA 0.933 63.089 62.100 0.093 0.000 0.921 118 T CB 0.756 69.670 68.868 0.077 0.000 1.053 118 T HN 0.196 nan 8.240 nan 0.000 0.533 119 A N 1.007 123.927 122.820 0.166 0.000 1.902 119 A HA -0.005 4.303 4.320 -0.020 0.000 0.217 119 A C 1.953 179.649 177.584 0.185 0.000 1.181 119 A CA 1.372 53.547 52.037 0.231 0.000 0.623 119 A CB -1.088 18.108 19.000 0.326 0.000 0.818 119 A HN 0.598 nan 8.150 nan 0.000 0.443 120 Y N 0.610 120.862 120.300 -0.081 0.000 2.163 120 Y HA -0.264 4.273 4.550 -0.021 0.000 0.288 120 Y C 2.690 178.461 175.900 -0.214 0.000 1.136 120 Y CA 2.343 60.095 58.100 -0.580 0.000 1.147 120 Y CB -0.480 37.519 38.460 -0.768 0.000 0.987 120 Y HN 0.542 nan 8.280 nan 0.000 0.509 121 Q N -0.219 119.503 119.800 -0.129 0.000 2.112 121 Q HA -0.210 4.118 4.340 -0.020 0.000 0.206 121 Q C 2.057 177.986 176.000 -0.118 0.000 0.987 121 Q CA 2.458 58.188 55.803 -0.122 0.000 0.858 121 Q CB -0.401 28.339 28.738 0.003 0.000 0.905 121 Q HN 0.509 nan 8.270 nan 0.000 0.420 122 S N 0.389 116.079 115.700 -0.016 0.000 2.383 122 S HA -0.106 4.351 4.470 -0.020 0.000 0.227 122 S C 1.389 176.061 174.600 0.121 0.000 1.026 122 S CA 1.184 59.419 58.200 0.058 0.000 0.981 122 S CB -0.471 62.807 63.200 0.132 0.000 0.818 122 S HN 0.537 nan 8.310 nan 0.000 0.472 123 F N 2.358 122.273 119.950 -0.058 0.000 2.060 123 F HA -0.053 4.461 4.527 -0.022 0.000 0.295 123 F C 2.428 178.149 175.800 -0.130 0.000 1.120 123 F CA 1.737 59.769 58.000 0.054 0.000 1.205 123 F CB -0.443 38.558 39.000 0.003 0.000 0.986 123 F HN 0.141 nan 8.300 nan 0.000 0.470 124 E N -0.046 119.960 120.200 -0.323 0.000 2.070 124 E HA -0.307 4.031 4.350 -0.020 0.000 0.197 124 E C 2.178 178.583 176.600 -0.326 0.000 1.004 124 E CA 1.877 58.023 56.400 -0.423 0.000 0.805 124 E CB -0.226 29.157 29.700 -0.529 0.000 0.744 124 E HN 0.639 nan 8.360 nan 0.000 0.451 125 Q N -0.299 119.355 119.800 -0.244 0.000 2.084 125 Q HA -0.141 4.187 4.340 -0.020 0.000 0.202 125 Q C 2.303 178.148 176.000 -0.258 0.000 0.978 125 Q CA 1.580 57.267 55.803 -0.194 0.000 0.844 125 Q CB 0.134 28.794 28.738 -0.130 0.000 0.898 125 Q HN 0.215 nan 8.270 nan 0.000 0.426 126 V N -0.163 119.546 119.914 -0.343 0.000 2.346 126 V HA -0.177 3.930 4.120 -0.020 0.000 0.244 126 V C 2.183 177.959 176.094 -0.530 0.000 1.037 126 V CA 1.126 63.119 62.300 -0.511 0.000 1.029 126 V CB -0.283 30.986 31.823 -0.923 0.000 0.663 126 V HN 0.161 nan 8.190 nan 0.000 0.454 127 V N 0.880 120.448 119.914 -0.576 0.000 2.332 127 V HA -0.313 3.795 4.120 -0.020 0.000 0.248 127 V C 2.093 177.967 176.094 -0.367 0.000 1.055 127 V CA 2.538 64.503 62.300 -0.558 0.000 1.038 127 V CB -1.083 30.198 31.823 -0.903 0.000 0.651 127 V HN 0.643 nan 8.190 nan 0.000 0.450 128 N N -0.315 118.206 118.700 -0.299 0.000 2.166 128 N HA -0.173 4.554 4.740 -0.020 0.000 0.186 128 N C 1.755 177.191 175.510 -0.122 0.000 1.019 128 N CA 1.128 54.094 53.050 -0.138 0.000 0.856 128 N CB -0.062 38.358 38.487 -0.111 0.000 0.993 128 N HN 0.460 nan 8.380 nan 0.000 0.426 129 E N 0.753 120.839 120.200 -0.190 0.000 2.216 129 E HA -0.075 4.263 4.350 -0.020 0.000 0.192 129 E C 1.947 178.411 176.600 -0.228 0.000 0.988 129 E CA 0.264 56.558 56.400 -0.176 0.000 0.834 129 E CB -0.217 29.374 29.700 -0.182 0.000 0.772 129 E HN 0.292 nan 8.360 nan 0.000 0.479 130 L N -0.247 120.767 121.223 -0.349 0.000 2.083 130 L HA -0.086 4.242 4.340 -0.020 0.000 0.209 130 L C 1.159 177.644 176.870 -0.641 0.000 1.083 130 L CA 1.616 56.129 54.840 -0.545 0.000 0.752 130 L CB -0.219 41.384 42.059 -0.759 0.000 0.899 130 L HN -0.078 nan 8.230 nan 0.000 0.433 131 F N -1.104 118.762 119.950 -0.140 0.000 2.708 131 F HA 0.339 4.854 4.527 -0.020 0.000 0.300 131 F C 1.970 177.717 175.800 -0.089 0.000 1.118 131 F CA -0.251 57.678 58.000 -0.119 0.000 1.307 131 F CB -0.491 38.462 39.000 -0.078 0.000 0.986 131 F HN -0.027 nan 8.300 nan 0.000 0.522 132 R N 1.413 121.924 120.500 0.018 0.000 2.097 132 R HA -0.194 4.133 4.340 -0.020 0.000 0.236 132 R C 0.858 177.164 176.300 0.010 0.000 1.135 132 R CA 2.514 58.617 56.100 0.005 0.000 0.934 132 R CB -0.283 29.995 30.300 -0.037 0.000 0.846 132 R HN 0.330 nan 8.270 nan 0.000 0.431 133 D N -1.276 119.119 120.400 -0.008 0.000 2.427 133 D HA 0.279 4.907 4.640 -0.020 0.000 0.224 133 D C 0.128 176.425 176.300 -0.006 0.000 1.157 133 D CA 0.312 54.308 54.000 -0.006 0.000 0.828 133 D CB 0.866 41.657 40.800 -0.014 0.000 0.974 133 D HN 0.493 nan 8.370 nan 0.000 0.498 134 G N -1.348 107.452 108.800 -0.000 0.000 2.340 134 G HA2 0.238 4.186 3.960 -0.020 0.000 0.527 134 G HA3 0.238 4.186 3.960 -0.020 0.000 0.527 134 G C -1.505 173.355 174.900 -0.065 0.000 1.381 134 G CA -0.636 44.443 45.100 -0.035 0.000 1.001 134 G HN 0.221 nan 8.290 nan 0.000 0.626 135 V N 1.087 120.816 119.914 -0.308 0.000 2.630 135 V HA 0.855 4.963 4.120 -0.020 0.000 0.305 135 V C 0.177 175.732 176.094 -0.899 0.000 1.046 135 V CA -0.097 61.827 62.300 -0.628 0.000 0.934 135 V CB 1.615 32.665 31.823 -1.289 0.000 1.003 135 V HN 1.446 nan 8.190 nan 0.000 0.451 136 N N 0.510 118.781 118.700 -0.714 0.000 2.823 136 N HA 0.281 5.008 4.740 -0.020 0.000 0.251 136 N C -0.143 175.212 175.510 -0.260 0.000 1.392 136 N CA -0.975 51.734 53.050 -0.568 0.000 0.864 136 N CB 0.644 39.086 38.487 -0.074 0.000 1.481 136 N HN 0.438 nan 8.380 nan 0.000 0.508 137 W N -0.104 121.322 121.300 0.210 0.000 2.308 137 W HA -0.078 4.569 4.660 -0.021 0.000 0.301 137 W C 2.160 178.833 176.519 0.257 0.000 1.220 137 W CA 1.073 58.616 57.345 0.330 0.000 1.240 137 W CB -0.203 29.614 29.460 0.595 0.000 1.142 137 W HN 0.827 nan 8.180 nan 0.000 0.521 138 G N -0.049 109.027 108.800 0.460 0.000 2.421 138 G HA2 -0.170 3.778 3.960 -0.020 0.000 0.217 138 G HA3 -0.170 3.778 3.960 -0.020 0.000 0.217 138 G C 1.484 176.515 174.900 0.218 0.000 1.143 138 G CA 0.554 45.887 45.100 0.388 0.000 0.784 138 G HN 0.203 nan 8.290 nan 0.000 0.541 139 R N -0.337 120.239 120.500 0.128 0.000 2.093 139 R HA 0.222 4.550 4.340 -0.020 0.000 0.224 139 R C 2.458 178.823 176.300 0.108 0.000 1.101 139 R CA 0.464 56.553 56.100 -0.017 0.000 0.979 139 R CB -0.250 29.955 30.300 -0.157 0.000 0.877 139 R HN 0.332 nan 8.270 nan 0.000 0.441 140 I N 0.377 121.123 120.570 0.294 0.000 2.226 140 I HA -0.259 3.899 4.170 -0.020 0.000 0.245 140 I C 2.121 178.557 176.117 0.532 0.000 1.100 140 I CA 1.123 62.726 61.300 0.505 0.000 1.374 140 I CB -0.131 38.117 38.000 0.414 0.000 1.057 140 I HN -0.023 nan 8.210 nan 0.000 0.413 141 V N 1.070 121.147 119.914 0.272 0.000 2.287 141 V HA -0.327 3.781 4.120 -0.020 0.000 0.248 141 V C 2.732 178.711 176.094 -0.192 0.000 1.053 141 V CA 2.022 64.363 62.300 0.067 0.000 1.027 141 V CB -1.090 30.726 31.823 -0.012 0.000 0.646 141 V HN 0.511 nan 8.190 nan 0.000 0.447 142 A N -0.190 122.387 122.820 -0.405 0.000 1.940 142 A HA -0.279 4.029 4.320 -0.020 0.000 0.219 142 A C 2.125 179.704 177.584 -0.008 0.000 1.176 142 A CA 2.261 53.992 52.037 -0.510 0.000 0.631 142 A CB -0.745 18.128 19.000 -0.212 0.000 0.814 142 A HN 0.623 nan 8.150 nan 0.000 0.446 143 F N -0.627 119.322 119.950 -0.001 0.000 2.146 143 F HA -0.092 4.423 4.527 -0.021 0.000 0.298 143 F C 1.866 177.756 175.800 0.151 0.000 1.096 143 F CA 1.566 59.630 58.000 0.107 0.000 1.275 143 F CB -0.412 38.723 39.000 0.225 0.000 1.008 143 F HN 0.179 nan 8.300 nan 0.000 0.480 144 F N 0.665 120.579 119.950 -0.059 0.000 2.069 144 F HA -0.211 4.304 4.527 -0.020 0.000 0.298 144 F C 2.831 178.564 175.800 -0.113 0.000 1.113 144 F CA 1.969 59.864 58.000 -0.175 0.000 1.214 144 F CB -1.134 37.851 39.000 -0.025 0.000 0.978 144 F HN -0.066 nan 8.300 nan 0.000 0.474 145 S N -0.216 115.546 115.700 0.104 0.000 2.370 145 S HA -0.228 4.230 4.470 -0.020 0.000 0.226 145 S C 1.856 176.638 174.600 0.304 0.000 1.033 145 S CA 1.346 59.603 58.200 0.095 0.000 1.011 145 S CB -0.679 62.456 63.200 -0.110 0.000 0.852 145 S HN 0.386 nan 8.310 nan 0.000 0.457 146 F N 2.410 122.462 119.950 0.171 0.000 2.102 146 F HA -0.025 4.488 4.527 -0.023 0.000 0.298 146 F C 2.230 178.073 175.800 0.071 0.000 1.105 146 F CA 1.417 59.525 58.000 0.181 0.000 1.239 146 F CB -1.086 37.954 39.000 0.067 0.000 0.991 146 F HN 0.197 nan 8.300 nan 0.000 0.474 147 G N -0.308 108.351 108.800 -0.235 0.000 2.418 147 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.217 147 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.217 147 G C 1.959 176.729 174.900 -0.217 0.000 1.158 147 G CA 0.716 45.623 45.100 -0.321 0.000 0.771 147 G HN 0.657 nan 8.290 nan 0.000 0.545 148 G N 1.228 109.975 108.800 -0.089 0.000 2.446 148 G HA2 -0.026 3.922 3.960 -0.020 0.000 0.217 148 G HA3 -0.026 3.922 3.960 -0.020 0.000 0.217 148 G C 2.081 176.982 174.900 0.001 0.000 1.168 148 G CA 1.694 46.788 45.100 -0.010 0.000 0.771 148 G HN 0.678 nan 8.290 nan 0.000 0.551 149 A N 0.093 122.950 122.820 0.061 0.000 1.933 149 A HA 0.060 4.368 4.320 -0.020 0.000 0.218 149 A C 2.373 179.898 177.584 -0.099 0.000 1.175 149 A CA 1.593 53.656 52.037 0.044 0.000 0.628 149 A CB -0.424 18.622 19.000 0.076 0.000 0.814 149 A HN 0.336 nan 8.150 nan 0.000 0.444 150 L N -0.397 120.686 121.223 -0.233 0.000 2.046 150 L HA -0.169 4.159 4.340 -0.020 0.000 0.208 150 L C 2.622 179.410 176.870 -0.137 0.000 1.077 150 L CA 1.703 56.403 54.840 -0.233 0.000 0.747 150 L CB -0.841 40.987 42.059 -0.385 0.000 0.896 150 L HN 0.533 nan 8.230 nan 0.000 0.432 151 C N -2.223 116.998 119.300 -0.131 0.000 2.432 151 C HA -0.126 4.322 4.460 -0.020 0.000 0.277 151 C C 2.721 177.672 174.990 -0.065 0.000 1.249 151 C CA 0.732 59.689 59.018 -0.102 0.000 1.725 151 C CB -0.804 26.875 27.740 -0.102 0.000 2.028 151 C HN 0.397 nan 8.230 nan 0.000 0.477 152 V N 1.079 120.967 119.914 -0.043 0.000 2.287 152 V HA -0.234 3.874 4.120 -0.020 0.000 0.248 152 V C 2.519 178.599 176.094 -0.023 0.000 1.053 152 V CA 2.472 64.760 62.300 -0.019 0.000 1.027 152 V CB -0.790 31.038 31.823 0.009 0.000 0.646 152 V HN 0.553 nan 8.190 nan 0.000 0.447 153 E N 0.721 120.900 120.200 -0.035 0.000 2.058 153 E HA -0.190 4.148 4.350 -0.020 0.000 0.194 153 E C 2.281 178.866 176.600 -0.025 0.000 0.997 153 E CA 1.948 58.328 56.400 -0.032 0.000 0.801 153 E CB -0.416 29.256 29.700 -0.047 0.000 0.746 153 E HN 0.572 nan 8.360 nan 0.000 0.450 154 S N -0.635 115.044 115.700 -0.035 0.000 2.370 154 S HA -0.153 4.305 4.470 -0.020 0.000 0.226 154 S C 2.028 176.612 174.600 -0.026 0.000 1.033 154 S CA 1.315 59.498 58.200 -0.029 0.000 1.011 154 S CB -0.346 62.825 63.200 -0.049 0.000 0.852 154 S HN 0.180 nan 8.310 nan 0.000 0.457 155 V N 2.301 122.196 119.914 -0.031 0.000 2.379 155 V HA -0.136 3.972 4.120 -0.020 0.000 0.245 155 V C 2.025 178.110 176.094 -0.015 0.000 1.044 155 V CA 1.627 63.912 62.300 -0.025 0.000 1.036 155 V CB -0.837 30.969 31.823 -0.028 0.000 0.664 155 V HN 0.314 nan 8.190 nan 0.000 0.453 156 D N 0.557 120.950 120.400 -0.012 0.000 2.170 156 D HA -0.206 4.422 4.640 -0.020 0.000 0.193 156 D C 1.980 178.279 176.300 -0.002 0.000 1.004 156 D CA 1.484 55.481 54.000 -0.005 0.000 0.860 156 D CB -0.209 40.589 40.800 -0.003 0.000 0.931 156 D HN 0.424 nan 8.370 nan 0.000 0.448 157 K N 0.014 120.413 120.400 -0.002 0.000 2.417 157 K HA 0.050 4.357 4.320 -0.020 0.000 0.196 157 K C -0.004 176.598 176.600 0.002 0.000 1.023 157 K CA -0.048 56.242 56.287 0.005 0.000 1.122 157 K CB 0.673 33.180 32.500 0.011 0.000 0.850 157 K HN -0.151 nan 8.250 nan 0.000 0.521 158 E N 0.237 120.435 120.200 -0.004 0.000 2.553 158 E HA -0.195 4.143 4.350 -0.020 0.000 0.264 158 E C -0.667 175.929 176.600 -0.007 0.000 1.068 158 E CA 0.748 57.144 56.400 -0.006 0.000 0.774 158 E CB -1.355 28.344 29.700 -0.003 0.000 1.349 158 E HN 0.301 nan 8.360 nan 0.000 0.404 159 M N 0.559 120.154 119.600 -0.010 0.000 3.109 159 M HA 0.106 4.574 4.480 -0.020 0.000 0.274 159 M C 1.277 177.560 176.300 -0.028 0.000 1.171 159 M CA -0.383 54.910 55.300 -0.011 0.000 0.856 159 M CB 0.779 33.380 32.600 0.001 0.000 1.335 159 M HN 0.052 nan 8.290 nan 0.000 0.531 160 Q N 0.070 119.850 119.800 -0.033 0.000 2.291 160 Q HA -0.077 4.251 4.340 -0.020 0.000 0.206 160 Q C 1.681 177.642 176.000 -0.065 0.000 0.976 160 Q CA 1.532 57.306 55.803 -0.048 0.000 0.875 160 Q CB -1.126 27.586 28.738 -0.043 0.000 0.927 160 Q HN 0.635 nan 8.270 nan 0.000 0.450 161 V N -1.157 118.723 119.914 -0.057 0.000 2.688 161 V HA -0.203 3.905 4.120 -0.020 0.000 0.256 161 V C 2.349 178.378 176.094 -0.108 0.000 1.084 161 V CA 1.196 63.453 62.300 -0.072 0.000 1.103 161 V CB -1.119 30.674 31.823 -0.049 0.000 0.688 161 V HN 0.184 nan 8.190 nan 0.000 0.480 162 L N -0.160 121.002 121.223 -0.101 0.000 2.201 162 L HA -0.096 4.232 4.340 -0.020 0.000 0.212 162 L C 2.641 179.353 176.870 -0.262 0.000 1.105 162 L CA 1.096 55.845 54.840 -0.153 0.000 0.775 162 L CB -0.639 41.375 42.059 -0.074 0.000 0.913 162 L HN 0.284 nan 8.230 nan 0.000 0.440 163 V N 0.064 119.858 119.914 -0.199 0.000 2.287 163 V HA -0.293 3.814 4.120 -0.020 0.000 0.248 163 V C 2.684 178.617 176.094 -0.268 0.000 1.053 163 V CA 2.199 64.374 62.300 -0.209 0.000 1.027 163 V CB -0.755 30.986 31.823 -0.137 0.000 0.646 163 V HN 0.639 nan 8.190 nan 0.000 0.447 164 S N 0.188 115.742 115.700 -0.242 0.000 2.423 164 S HA -0.159 4.298 4.470 -0.020 0.000 0.231 164 S C 2.007 176.370 174.600 -0.394 0.000 1.014 164 S CA 1.012 59.059 58.200 -0.255 0.000 0.965 164 S CB -0.430 62.663 63.200 -0.179 0.000 0.785 164 S HN 0.578 nan 8.310 nan 0.000 0.495 165 R N 0.849 121.029 120.500 -0.535 0.000 2.066 165 R HA 0.138 4.466 4.340 -0.020 0.000 0.232 165 R C 2.301 177.604 176.300 -1.661 0.000 1.131 165 R CA 1.698 57.214 56.100 -0.974 0.000 0.955 165 R CB -0.663 29.114 30.300 -0.872 0.000 0.851 165 R HN 0.434 nan 8.270 nan 0.000 0.432 166 I N 0.943 120.732 120.570 -1.303 0.000 2.208 166 I HA -0.290 3.868 4.170 -0.020 0.000 0.245 166 I C 2.669 178.443 176.117 -0.571 0.000 1.097 166 I CA 1.307 62.039 61.300 -0.947 0.000 1.363 166 I CB -0.459 37.251 38.000 -0.483 0.000 1.051 166 I HN 0.208 nan 8.210 nan 0.000 0.413 167 A N 0.775 123.342 122.820 -0.421 0.000 1.908 167 A HA -0.234 4.074 4.320 -0.020 0.000 0.218 167 A C 2.540 180.011 177.584 -0.188 0.000 1.181 167 A CA 2.174 54.066 52.037 -0.243 0.000 0.627 167 A CB -0.915 17.974 19.000 -0.184 0.000 0.818 167 A HN 0.452 nan 8.150 nan 0.000 0.445 168 A N -1.214 121.436 122.820 -0.284 0.000 1.898 168 A HA -0.092 4.215 4.320 -0.020 0.000 0.216 168 A C 1.994 179.593 177.584 0.024 0.000 1.181 168 A CA 1.396 53.349 52.037 -0.139 0.000 0.620 168 A CB -0.778 18.111 19.000 -0.185 0.000 0.819 168 A HN 0.765 nan 8.150 nan 0.000 0.442 169 W N -0.294 120.930 121.300 -0.127 0.000 2.402 169 W HA -0.046 4.601 4.660 -0.022 0.000 0.286 169 W C 2.259 178.818 176.519 0.067 0.000 1.221 169 W CA 0.770 58.030 57.345 -0.141 0.000 1.257 169 W CB -1.238 27.860 29.460 -0.604 0.000 1.120 169 W HN 0.313 nan 8.180 nan 0.000 0.551 170 M N 0.346 120.080 119.600 0.223 0.000 2.099 170 M HA -0.117 4.350 4.480 -0.020 0.000 0.262 170 M C 2.469 179.047 176.300 0.464 0.000 1.067 170 M CA 2.179 57.758 55.300 0.465 0.000 1.124 170 M CB -0.868 31.762 32.600 0.049 0.000 1.353 170 M HN -0.076 nan 8.290 nan 0.000 0.410 171 A N -0.096 122.879 122.820 0.257 0.000 1.902 171 A HA -0.144 4.164 4.320 -0.020 0.000 0.217 171 A C 2.201 179.941 177.584 0.259 0.000 1.181 171 A CA 2.217 54.394 52.037 0.234 0.000 0.623 171 A CB -1.187 17.897 19.000 0.141 0.000 0.818 171 A HN 0.456 nan 8.150 nan 0.000 0.443 172 T N -1.671 113.049 114.554 0.276 0.000 2.684 172 T HA -0.184 4.154 4.350 -0.020 0.000 0.267 172 T C 1.795 176.692 174.700 0.329 0.000 1.036 172 T CA 1.762 64.027 62.100 0.275 0.000 1.148 172 T CB -0.426 68.619 68.868 0.295 0.000 0.863 172 T HN 0.562 nan 8.240 nan 0.000 0.436 173 Y N 1.256 121.747 120.300 0.318 0.000 2.200 173 Y HA -0.033 4.505 4.550 -0.019 0.000 0.290 173 Y C 2.116 178.096 175.900 0.133 0.000 1.137 173 Y CA 0.999 59.257 58.100 0.263 0.000 1.163 173 Y CB -0.383 38.253 38.460 0.294 0.000 0.988 173 Y HN 0.094 nan 8.280 nan 0.000 0.518 174 L N 0.111 121.495 121.223 0.268 0.000 1.990 174 L HA -0.353 3.975 4.340 -0.020 0.000 0.213 174 L C 2.183 179.098 176.870 0.076 0.000 1.072 174 L CA 1.801 56.730 54.840 0.150 0.000 0.755 174 L CB -0.663 41.597 42.059 0.335 0.000 0.889 174 L HN 0.304 nan 8.230 nan 0.000 0.432 175 N N -0.228 118.546 118.700 0.123 0.000 2.084 175 N HA -0.185 4.543 4.740 -0.020 0.000 0.190 175 N C 1.444 176.947 175.510 -0.013 0.000 1.030 175 N CA 1.566 54.664 53.050 0.079 0.000 0.849 175 N CB -0.433 38.115 38.487 0.103 0.000 1.012 175 N HN 0.316 nan 8.380 nan 0.000 0.423 176 D N -0.986 119.393 120.400 -0.034 0.000 2.289 176 D HA 0.001 4.629 4.640 -0.020 0.000 0.207 176 D C 1.154 177.158 176.300 -0.493 0.000 0.966 176 D CA 0.924 54.809 54.000 -0.190 0.000 0.868 176 D CB 0.091 40.833 40.800 -0.096 0.000 0.943 176 D HN 0.485 nan 8.370 nan 0.000 0.514 177 H N -1.708 117.101 119.070 -0.435 0.000 3.643 177 H HA 0.192 4.736 4.556 -0.020 0.000 0.256 177 H C 0.938 175.923 175.328 -0.572 0.000 1.107 177 H CA -0.024 55.655 56.048 -0.614 0.000 1.175 177 H CB 1.325 30.331 29.762 -1.260 0.000 1.519 177 H HN -0.015 nan 8.280 nan 0.000 0.565 178 L N 0.476 121.476 121.223 -0.371 0.000 2.685 178 L HA 0.103 4.430 4.340 -0.020 0.000 0.235 178 L C 2.250 179.056 176.870 -0.107 0.000 1.070 178 L CA 0.795 55.437 54.840 -0.330 0.000 0.888 178 L CB 0.330 42.166 42.059 -0.372 0.000 1.203 178 L HN 0.015 nan 8.230 nan 0.000 0.499 179 E N 0.582 120.744 120.200 -0.063 0.000 2.106 179 E HA -0.112 4.226 4.350 -0.020 0.000 0.192 179 E C -0.824 175.768 176.600 -0.012 0.000 0.984 179 E CA 1.316 57.721 56.400 0.008 0.000 0.806 179 E CB -0.827 28.897 29.700 0.039 0.000 0.750 179 E HN 0.228 nan 8.360 nan 0.000 0.458 180 P HA -0.107 nan 4.420 nan 0.000 0.216 180 P C 0.777 178.065 177.300 -0.019 0.000 1.153 180 P CA 1.363 64.441 63.100 -0.037 0.000 0.848 180 P CB -0.276 31.391 31.700 -0.055 0.000 0.787 181 W N 0.054 121.234 121.300 -0.199 0.000 2.409 181 W HA -0.062 4.587 4.660 -0.019 0.000 0.299 181 W C 1.932 178.284 176.519 -0.278 0.000 1.203 181 W CA 0.929 58.136 57.345 -0.230 0.000 1.298 181 W CB -0.605 28.691 29.460 -0.274 0.000 1.127 181 W HN -0.234 nan 8.180 nan 0.000 0.528 182 I N 0.714 121.316 120.570 0.053 0.000 2.208 182 I HA -0.373 3.784 4.170 -0.020 0.000 0.245 182 I C 2.465 178.440 176.117 -0.236 0.000 1.097 182 I CA 1.293 62.499 61.300 -0.157 0.000 1.363 182 I CB -0.590 37.331 38.000 -0.131 0.000 1.051 182 I HN 0.052 nan 8.210 nan 0.000 0.413 183 Q N 0.530 120.238 119.800 -0.152 0.000 2.172 183 Q HA -0.155 4.173 4.340 -0.020 0.000 0.200 183 Q C 1.953 177.847 176.000 -0.176 0.000 0.964 183 Q CA 1.320 57.055 55.803 -0.112 0.000 0.855 183 Q CB -0.206 28.500 28.738 -0.055 0.000 0.918 183 Q HN 0.583 nan 8.270 nan 0.000 0.444 184 E N 0.058 120.093 120.200 -0.275 0.000 2.358 184 E HA -0.012 4.325 4.350 -0.020 0.000 0.195 184 E C 0.665 177.013 176.600 -0.419 0.000 1.010 184 E CA 0.260 56.476 56.400 -0.307 0.000 0.856 184 E CB 0.101 29.616 29.700 -0.309 0.000 0.795 184 E HN 0.338 nan 8.360 nan 0.000 0.504 185 N N -0.102 118.224 118.700 -0.623 0.000 2.273 185 N HA 0.078 4.805 4.740 -0.020 0.000 0.231 185 N C 0.401 175.802 175.510 -0.181 0.000 1.134 185 N CA 0.472 53.160 53.050 -0.603 0.000 0.856 185 N CB 1.552 39.223 38.487 -1.361 0.000 1.068 185 N HN 0.212 nan 8.380 nan 0.000 0.510 186 G N 0.485 109.228 108.800 -0.095 0.000 2.179 186 G HA2 -0.170 3.777 3.960 -0.020 0.000 0.220 186 G HA3 -0.170 3.777 3.960 -0.020 0.000 0.220 186 G C 0.526 175.481 174.900 0.093 0.000 0.990 186 G CA 0.023 45.143 45.100 0.035 0.000 0.646 186 G HN 0.683 nan 8.290 nan 0.000 0.517 187 G N -1.384 107.460 108.800 0.073 0.000 2.749 187 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.242 187 G HA3 -0.194 3.754 3.960 -0.020 0.000 0.242 187 G C 0.743 175.746 174.900 0.172 0.000 1.364 187 G CA 0.589 45.747 45.100 0.097 0.000 0.888 187 G HN 0.976 nan 8.290 nan 0.000 0.566 188 W N -0.317 121.123 121.300 0.234 0.000 2.425 188 W HA 0.067 4.714 4.660 -0.021 0.000 0.277 188 W C 2.441 179.022 176.519 0.103 0.000 1.231 188 W CA 0.955 58.400 57.345 0.166 0.000 1.248 188 W CB -0.008 29.518 29.460 0.111 0.000 1.117 188 W HN 0.584 nan 8.180 nan 0.000 0.568 189 D N -0.508 120.067 120.400 0.292 0.000 2.133 189 D HA -0.180 4.447 4.640 -0.020 0.000 0.195 189 D C 1.988 178.348 176.300 0.100 0.000 0.997 189 D CA 2.111 56.211 54.000 0.166 0.000 0.840 189 D CB -0.927 39.943 40.800 0.117 0.000 0.947 189 D HN 0.105 nan 8.370 nan 0.000 0.452 190 T N 0.409 115.020 114.554 0.095 0.000 2.777 190 T HA -0.127 4.211 4.350 -0.020 0.000 0.266 190 T C 1.714 176.323 174.700 -0.152 0.000 1.040 190 T CA 0.542 62.666 62.100 0.041 0.000 1.141 190 T CB -0.486 68.483 68.868 0.167 0.000 0.868 190 T HN 0.139 nan 8.240 nan 0.000 0.444 191 F N 2.280 121.891 119.950 -0.564 0.000 2.120 191 F HA -0.180 4.334 4.527 -0.020 0.000 0.300 191 F C 2.167 177.842 175.800 -0.208 0.000 1.095 191 F CA 0.977 58.462 58.000 -0.858 0.000 1.249 191 F CB -0.586 37.798 39.000 -1.026 0.000 0.995 191 F HN -0.079 nan 8.300 nan 0.000 0.480 192 V N 0.665 120.573 119.914 -0.010 0.000 2.343 192 V HA -0.305 3.803 4.120 -0.020 0.000 0.247 192 V C 2.233 178.260 176.094 -0.111 0.000 1.051 192 V CA 2.307 64.587 62.300 -0.032 0.000 1.036 192 V CB -0.862 31.007 31.823 0.077 0.000 0.654 192 V HN 0.375 nan 8.190 nan 0.000 0.451 193 E N 0.288 120.435 120.200 -0.089 0.000 2.058 193 E HA -0.226 4.112 4.350 -0.020 0.000 0.194 193 E C 2.205 178.713 176.600 -0.153 0.000 0.997 193 E CA 1.544 57.891 56.400 -0.088 0.000 0.801 193 E CB -0.278 29.393 29.700 -0.048 0.000 0.746 193 E HN 0.518 nan 8.360 nan 0.000 0.450 194 L N -0.851 120.235 121.223 -0.229 0.000 2.109 194 L HA -0.138 4.190 4.340 -0.020 0.000 0.207 194 L C 1.743 178.289 176.870 -0.539 0.000 1.086 194 L CA 1.146 55.779 54.840 -0.345 0.000 0.760 194 L CB -0.150 41.709 42.059 -0.332 0.000 0.910 194 L HN 0.178 nan 8.230 nan 0.000 0.437 195 Y N -0.906 119.065 120.300 -0.548 0.000 2.430 195 Y HA 0.290 4.828 4.550 -0.020 0.000 0.254 195 Y C 1.816 177.541 175.900 -0.292 0.000 1.088 195 Y CA -0.355 57.451 58.100 -0.490 0.000 1.267 195 Y CB 0.008 37.946 38.460 -0.871 0.000 1.204 195 Y HN 0.016 nan 8.280 nan 0.000 0.515 196 G N 0.732 109.463 108.800 -0.116 0.000 2.771 196 G HA2 0.129 4.077 3.960 -0.020 0.000 0.242 196 G HA3 0.129 4.077 3.960 -0.020 0.000 0.242 196 G C -0.475 174.400 174.900 -0.042 0.000 1.233 196 G CA 0.115 45.185 45.100 -0.050 0.000 0.858 196 G HN 0.360 nan 8.290 nan 0.000 0.591 197 N N -1.155 117.533 118.700 -0.021 0.000 4.393 197 N HA -0.170 4.558 4.740 -0.020 0.000 0.333 197 N C -0.540 174.961 175.510 -0.014 0.000 1.900 197 N CA 0.921 53.959 53.050 -0.019 0.000 3.025 197 N CB -0.235 38.236 38.487 -0.027 0.000 0.337 197 N HN 0.776 nan 8.380 nan 0.000 0.842 198 N N 0.000 118.695 118.700 -0.009 0.000 1.763 198 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 198 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 198 N CB 0.000 38.489 38.487 0.003 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667