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 3hmb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVNIIQKFIP VGANNRPGYA MKPKYITVHN TANTAVGADA AAHARYLKNP DATA SEQUENCE DTTTSWHFTV DDKEIYQHLP LNENGWHAGD GNGSGNRASI GIEICENADG DATA SEQUENCE DFAKATANAQ WLIKTLMAEH NISLANVVPH KYWSGKECPR KLLDKWDSFK DATA SEQUENCE AGIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.734 176.300 -0.943 0.000 1.140 1 M CA 0.000 54.450 55.300 -1.417 0.000 0.988 1 M CB 0.000 32.184 32.600 -0.694 0.000 1.302 2 V N 0.544 119.781 119.914 -1.128 0.000 3.167 2 V HA 0.723 4.843 4.120 0.000 0.000 0.310 2 V C -0.662 175.258 176.094 -0.291 0.000 1.207 2 V CA -1.016 60.987 62.300 -0.496 0.000 1.059 2 V CB 2.053 33.695 31.823 -0.301 0.000 1.079 2 V HN 0.875 nan 8.190 nan 0.000 0.446 3 N N 1.205 119.830 118.700 -0.125 0.000 2.497 3 N HA 0.498 5.238 4.740 0.000 0.000 0.271 3 N C -0.675 174.838 175.510 0.005 0.000 1.142 3 N CA -0.038 52.987 53.050 -0.043 0.000 0.965 3 N CB 0.756 39.212 38.487 -0.051 0.000 1.077 3 N HN 0.715 nan 8.380 nan 0.000 0.462 4 I N 3.704 124.309 120.570 0.059 0.000 2.307 4 I HA 0.282 4.452 4.170 0.000 0.000 0.289 4 I C -0.040 176.054 176.117 -0.039 0.000 1.021 4 I CA -0.500 60.851 61.300 0.085 0.000 1.224 4 I CB 0.615 38.739 38.000 0.206 0.000 1.376 4 I HN 0.258 nan 8.210 nan 0.000 0.470 5 I N 6.725 127.150 120.570 -0.241 0.000 2.315 5 I HA 0.216 4.386 4.170 0.000 0.000 0.291 5 I C 0.131 176.064 176.117 -0.307 0.000 1.006 5 I CA -0.518 60.537 61.300 -0.409 0.000 1.265 5 I CB 0.780 38.248 38.000 -0.887 0.000 1.387 5 I HN 0.475 nan 8.210 nan 0.000 0.475 6 Q N 6.709 126.412 119.800 -0.162 0.000 2.286 6 Q HA 0.338 4.678 4.340 0.000 0.000 0.257 6 Q C -0.271 175.680 176.000 -0.082 0.000 0.941 6 Q CA -0.287 55.438 55.803 -0.131 0.000 0.912 6 Q CB 1.553 30.097 28.738 -0.323 0.000 1.192 6 Q HN 0.416 nan 8.270 nan 0.000 0.410 7 K N 3.901 124.358 120.400 0.095 0.000 3.098 7 K HA 0.223 4.543 4.320 0.000 0.000 0.204 7 K C -1.224 175.568 176.600 0.320 0.000 1.210 7 K CA -0.117 56.279 56.287 0.183 0.000 0.899 7 K CB 0.393 33.099 32.500 0.344 0.000 1.176 7 K HN 0.513 nan 8.250 nan 0.000 0.585 8 F N 2.437 122.403 119.950 0.027 0.000 2.545 8 F HA 0.124 4.651 4.527 -0.000 0.000 0.348 8 F C 1.205 176.993 175.800 -0.019 0.000 1.163 8 F CA -0.710 57.286 58.000 -0.007 0.000 1.331 8 F CB 0.603 39.587 39.000 -0.026 0.000 1.138 8 F HN 0.147 nan 8.300 nan 0.000 0.602 9 I N 3.453 124.082 120.570 0.099 0.000 2.529 9 I HA 0.089 4.259 4.170 0.000 0.000 0.284 9 I C -2.069 174.048 176.117 -0.000 0.000 1.082 9 I CA -1.819 59.470 61.300 -0.018 0.000 1.406 9 I CB 0.413 38.331 38.000 -0.136 0.000 1.405 9 I HN 0.226 nan 8.210 nan 0.000 0.548 10 P HA -0.012 nan 4.420 nan 0.000 0.264 10 P C -0.597 176.686 177.300 -0.028 0.000 1.183 10 P CA -0.144 62.952 63.100 -0.007 0.000 0.763 10 P CB 0.267 31.956 31.700 -0.019 0.000 0.807 11 V N 3.277 123.182 119.914 -0.016 0.000 2.673 11 V HA 0.275 4.395 4.120 0.000 0.000 0.303 11 V C 1.695 177.764 176.094 -0.042 0.000 1.046 11 V CA 1.704 63.983 62.300 -0.034 0.000 1.126 11 V CB -0.196 31.615 31.823 -0.019 0.000 0.934 11 V HN 1.037 nan 8.190 nan 0.000 0.487 12 G N 3.197 111.962 108.800 -0.058 0.000 2.234 12 G HA2 -0.113 3.847 3.960 0.000 0.000 0.235 12 G HA3 -0.113 3.847 3.960 0.000 0.000 0.235 12 G C 0.486 175.355 174.900 -0.051 0.000 0.997 12 G CA 0.183 45.252 45.100 -0.052 0.000 0.623 12 G HN 1.523 nan 8.290 nan 0.000 0.514 13 A N 0.267 123.051 122.820 -0.059 0.000 2.466 13 A HA 0.583 4.903 4.320 0.000 0.000 0.238 13 A C 1.245 178.797 177.584 -0.052 0.000 1.074 13 A CA 1.115 53.117 52.037 -0.060 0.000 0.774 13 A CB 0.106 19.059 19.000 -0.079 0.000 1.015 13 A HN 0.401 nan 8.150 nan 0.000 0.498 14 N N 1.250 119.931 118.700 -0.031 0.000 2.104 14 N HA -0.170 4.570 4.740 0.000 0.000 0.190 14 N C 1.255 176.793 175.510 0.048 0.000 1.024 14 N CA 1.810 54.867 53.050 0.012 0.000 0.853 14 N CB -0.196 38.300 38.487 0.016 0.000 1.008 14 N HN 0.827 nan 8.380 nan 0.000 0.424 15 N N 0.417 119.111 118.700 -0.009 0.000 2.501 15 N HA -0.093 4.647 4.740 0.000 0.000 0.195 15 N C -0.153 175.270 175.510 -0.144 0.000 1.213 15 N CA 0.292 53.334 53.050 -0.013 0.000 0.864 15 N CB 0.026 38.455 38.487 -0.096 0.000 0.999 15 N HN 0.194 nan 8.380 nan 0.000 0.454 16 R N 0.711 121.120 120.500 -0.152 0.000 2.724 16 R HA 0.315 4.655 4.340 0.000 0.000 0.284 16 R C -1.831 174.324 176.300 -0.241 0.000 1.481 16 R CA -1.379 54.585 56.100 -0.226 0.000 1.652 16 R CB 0.702 30.892 30.300 -0.183 0.000 1.175 16 R HN -0.108 nan 8.270 nan 0.000 0.613 17 P HA -0.190 nan 4.420 nan 0.000 0.216 17 P C 0.648 177.694 177.300 -0.423 0.000 1.167 17 P CA 2.876 65.744 63.100 -0.387 0.000 0.933 17 P CB 0.245 31.549 31.700 -0.660 0.000 0.793 18 G N -5.503 103.073 108.800 -0.373 0.000 2.201 18 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 18 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 18 G C -0.239 174.524 174.900 -0.228 0.000 0.994 18 G CA -0.419 44.514 45.100 -0.278 0.000 0.644 18 G HN 0.170 nan 8.290 nan 0.000 0.508 19 Y N 1.795 122.014 120.300 -0.136 0.000 2.717 19 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 19 Y C 1.299 177.148 175.900 -0.085 0.000 1.217 19 Y CA 0.131 58.175 58.100 -0.094 0.000 1.506 19 Y CB 0.381 38.778 38.460 -0.104 0.000 1.268 19 Y HN 0.537 nan 8.280 nan 0.000 0.561 20 A N 5.925 128.814 122.820 0.115 0.000 2.498 20 A HA 0.405 4.725 4.320 0.000 0.000 0.239 20 A C 0.010 177.621 177.584 0.044 0.000 1.068 20 A CA -0.234 51.833 52.037 0.049 0.000 0.766 20 A CB 0.081 19.108 19.000 0.044 0.000 1.003 20 A HN 0.867 nan 8.150 nan 0.000 0.497 21 M N 1.498 121.106 119.600 0.012 0.000 2.550 21 M HA 0.654 5.134 4.480 0.000 0.000 0.292 21 M C -1.151 175.141 176.300 -0.013 0.000 1.221 21 M CA -0.757 54.543 55.300 -0.000 0.000 0.873 21 M CB 2.085 34.679 32.600 -0.010 0.000 1.727 21 M HN 0.488 nan 8.290 nan 0.000 0.459 22 K N 4.377 124.771 120.400 -0.010 0.000 2.687 22 K HA 0.461 4.781 4.320 0.000 0.000 0.197 22 K C -2.611 173.977 176.600 -0.020 0.000 1.049 22 K CA -1.697 54.584 56.287 -0.011 0.000 1.030 22 K CB 0.622 33.126 32.500 0.005 0.000 1.261 22 K HN 0.299 nan 8.250 nan 0.000 0.565 23 P HA -0.036 nan 4.420 nan 0.000 0.258 23 P C -0.337 176.939 177.300 -0.039 0.000 1.172 23 P CA 0.129 63.192 63.100 -0.060 0.000 0.762 23 P CB 1.072 32.659 31.700 -0.189 0.000 0.764 24 K N 2.170 122.552 120.400 -0.030 0.000 2.450 24 K HA 0.120 4.440 4.320 0.000 0.000 0.206 24 K C -0.355 176.040 176.600 -0.341 0.000 1.148 24 K CA 0.075 56.246 56.287 -0.192 0.000 1.014 24 K CB 0.511 32.851 32.500 -0.266 0.000 0.966 24 K HN 0.437 nan 8.250 nan 0.000 0.566 25 Y N -0.623 119.743 120.300 0.111 0.000 2.638 25 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 25 Y C -0.269 175.719 175.900 0.147 0.000 1.084 25 Y CA -0.982 57.220 58.100 0.171 0.000 1.068 25 Y CB 1.803 40.471 38.460 0.348 0.000 1.294 25 Y HN -0.279 nan 8.280 nan 0.000 0.480 26 I N 1.617 122.406 120.570 0.365 0.000 2.468 26 I HA 0.259 4.429 4.170 0.000 0.000 0.284 26 I C -1.069 175.234 176.117 0.309 0.000 1.038 26 I CA -0.433 61.025 61.300 0.264 0.000 1.083 26 I CB 1.754 39.860 38.000 0.176 0.000 1.223 26 I HN 0.586 nan 8.210 nan 0.000 0.443 27 T N 5.421 120.150 114.554 0.293 0.000 2.806 27 T HA 0.429 4.779 4.350 0.000 0.000 0.290 27 T C 0.059 174.780 174.700 0.035 0.000 0.966 27 T CA -0.427 61.819 62.100 0.243 0.000 1.060 27 T CB 1.722 70.744 68.868 0.256 0.000 0.927 27 T HN 0.136 nan 8.240 nan 0.000 0.485 28 V N 4.654 124.621 119.914 0.088 0.000 2.532 28 V HA 0.462 4.582 4.120 0.000 0.000 0.295 28 V C -0.154 175.895 176.094 -0.075 0.000 1.041 28 V CA -0.766 61.601 62.300 0.111 0.000 0.926 28 V CB 1.259 33.357 31.823 0.458 0.000 0.992 28 V HN 0.846 nan 8.190 nan 0.000 0.457 29 H N 2.394 121.519 119.070 0.092 0.000 2.908 29 H HA 0.562 5.118 4.556 -0.000 0.000 0.350 29 H C -1.037 174.281 175.328 -0.016 0.000 1.217 29 H CA -0.982 55.069 56.048 0.005 0.000 1.168 29 H CB 2.214 31.858 29.762 -0.196 0.000 1.891 29 H HN 0.540 nan 8.280 nan 0.000 0.566 30 N N -0.216 118.554 118.700 0.116 0.000 2.480 30 N HA 0.076 4.816 4.740 0.000 0.000 0.289 30 N C 0.848 176.327 175.510 -0.052 0.000 1.073 30 N CA -0.075 52.999 53.050 0.039 0.000 0.885 30 N CB 1.747 40.268 38.487 0.057 0.000 1.421 30 N HN 0.672 nan 8.380 nan 0.000 0.503 31 T N 0.369 114.862 114.554 -0.103 0.000 2.721 31 T HA -0.224 4.126 4.350 0.000 0.000 0.268 31 T C 1.193 175.862 174.700 -0.051 0.000 1.038 31 T CA 1.404 63.434 62.100 -0.117 0.000 1.145 31 T CB -0.359 68.466 68.868 -0.072 0.000 0.858 31 T HN 0.884 nan 8.240 nan 0.000 0.459 32 A N 0.882 123.673 122.820 -0.048 0.000 2.860 32 A HA -0.176 4.144 4.320 0.000 0.000 0.267 32 A C 0.410 177.974 177.584 -0.034 0.000 1.421 32 A CA 0.888 52.897 52.037 -0.048 0.000 0.831 32 A CB -2.527 16.454 19.000 -0.032 0.000 1.041 32 A HN 0.763 nan 8.150 nan 0.000 0.623 33 N N 0.268 118.958 118.700 -0.016 0.000 2.564 33 N HA 0.345 5.085 4.740 0.000 0.000 0.248 33 N C 0.960 176.468 175.510 -0.003 0.000 0.986 33 N CA 0.474 53.523 53.050 -0.003 0.000 0.921 33 N CB 1.195 39.700 38.487 0.031 0.000 1.136 33 N HN 0.588 nan 8.380 nan 0.000 0.509 34 T N -0.131 114.410 114.554 -0.023 0.000 3.148 34 T HA 0.225 4.575 4.350 0.000 0.000 0.253 34 T C 0.900 175.594 174.700 -0.009 0.000 1.134 34 T CA -0.199 61.886 62.100 -0.024 0.000 1.051 34 T CB -0.015 68.830 68.868 -0.039 0.000 0.959 34 T HN 0.445 nan 8.240 nan 0.000 0.525 35 A N 1.951 124.766 122.820 -0.008 0.000 2.498 35 A HA 0.503 4.823 4.320 0.000 0.000 0.239 35 A C 0.749 178.336 177.584 0.005 0.000 1.068 35 A CA -0.348 51.684 52.037 -0.008 0.000 0.766 35 A CB -0.055 18.932 19.000 -0.022 0.000 1.003 35 A HN 0.900 nan 8.150 nan 0.000 0.497 36 V N 2.596 122.513 119.914 0.006 0.000 2.811 36 V HA 0.552 4.672 4.120 0.000 0.000 0.302 36 V C 1.223 177.325 176.094 0.014 0.000 1.063 36 V CA 0.807 63.116 62.300 0.016 0.000 1.088 36 V CB 0.514 32.345 31.823 0.014 0.000 0.982 36 V HN 2.622 nan 8.190 nan 0.000 0.485 37 G N 3.337 112.154 108.800 0.027 0.000 2.179 37 G HA2 -0.137 3.823 3.960 0.000 0.000 0.260 37 G HA3 -0.137 3.823 3.960 0.000 0.000 0.260 37 G C 0.633 175.545 174.900 0.019 0.000 0.977 37 G CA 0.252 45.365 45.100 0.023 0.000 0.641 37 G HN 2.277 nan 8.290 nan 0.000 0.533 38 A N 1.143 123.981 122.820 0.029 0.000 3.118 38 A HA 0.560 4.880 4.320 0.000 0.000 0.256 38 A C 0.758 178.453 177.584 0.185 0.000 1.667 38 A CA 0.704 52.759 52.037 0.029 0.000 1.338 38 A CB -0.362 18.650 19.000 0.019 0.000 1.127 38 A HN 0.641 nan 8.150 nan 0.000 0.634 39 D N -0.022 120.483 120.400 0.175 0.000 2.567 39 D HA 0.560 5.200 4.640 0.000 0.000 0.275 39 D C 1.316 177.827 176.300 0.352 0.000 1.195 39 D CA -0.018 54.125 54.000 0.239 0.000 1.087 39 D CB 0.197 41.093 40.800 0.160 0.000 1.165 39 D HN 0.063 nan 8.370 nan 0.000 0.609 40 A N -0.098 122.899 122.820 0.295 0.000 1.858 40 A HA 0.019 4.339 4.320 0.000 0.000 0.216 40 A C 2.206 179.800 177.584 0.018 0.000 1.190 40 A CA 3.013 55.247 52.037 0.329 0.000 0.617 40 A CB -1.527 17.757 19.000 0.473 0.000 0.827 40 A HN 0.681 nan 8.150 nan 0.000 0.443 41 A N -0.145 122.561 122.820 -0.189 0.000 1.892 41 A HA 0.042 4.362 4.320 0.000 0.000 0.218 41 A C 2.529 179.966 177.584 -0.244 0.000 1.188 41 A CA 2.590 54.307 52.037 -0.533 0.000 0.631 41 A CB -1.142 17.762 19.000 -0.160 0.000 0.822 41 A HN 1.195 nan 8.150 nan 0.000 0.447 42 A N -1.156 121.627 122.820 -0.062 0.000 1.933 42 A HA -0.157 4.163 4.320 0.000 0.000 0.218 42 A C 1.927 179.471 177.584 -0.066 0.000 1.175 42 A CA 1.914 53.910 52.037 -0.069 0.000 0.628 42 A CB -0.837 18.110 19.000 -0.089 0.000 0.814 42 A HN 0.693 nan 8.150 nan 0.000 0.444 43 H N -0.670 118.435 119.070 0.058 0.000 2.462 43 H HA 0.218 4.774 4.556 -0.000 0.000 0.292 43 H C 2.340 177.662 175.328 -0.009 0.000 1.049 43 H CA 1.025 57.159 56.048 0.143 0.000 1.334 43 H CB -0.051 29.892 29.762 0.302 0.000 1.404 43 H HN 0.525 nan 8.280 nan 0.000 0.544 44 A N 1.118 123.985 122.820 0.077 0.000 1.902 44 A HA -0.183 4.137 4.320 0.000 0.000 0.217 44 A C 2.230 179.806 177.584 -0.013 0.000 1.181 44 A CA 1.464 53.545 52.037 0.073 0.000 0.623 44 A CB -0.257 18.682 19.000 -0.101 0.000 0.818 44 A HN 0.329 nan 8.150 nan 0.000 0.443 45 R N -2.048 118.434 120.500 -0.031 0.000 2.073 45 R HA -0.147 4.193 4.340 0.000 0.000 0.234 45 R C 2.213 178.509 176.300 -0.006 0.000 1.134 45 R CA 1.626 57.716 56.100 -0.016 0.000 0.952 45 R CB -0.712 29.579 30.300 -0.015 0.000 0.850 45 R HN 0.669 nan 8.270 nan 0.000 0.433 46 Y N 2.032 122.259 120.300 -0.122 0.000 2.081 46 Y HA -0.219 4.331 4.550 0.000 0.000 0.280 46 Y C 1.879 177.693 175.900 -0.144 0.000 1.163 46 Y CA 1.531 59.557 58.100 -0.123 0.000 1.135 46 Y CB -0.497 37.880 38.460 -0.138 0.000 0.970 46 Y HN -0.041 nan 8.280 nan 0.000 0.498 47 L N 0.223 121.189 121.223 -0.428 0.000 2.362 47 L HA -0.160 4.180 4.340 0.000 0.000 0.219 47 L C 2.064 178.715 176.870 -0.366 0.000 1.134 47 L CA 1.174 55.657 54.840 -0.596 0.000 0.807 47 L CB -0.429 41.205 42.059 -0.708 0.000 0.927 47 L HN 0.206 nan 8.230 nan 0.000 0.447 48 K N -0.492 119.775 120.400 -0.222 0.000 2.393 48 K HA 0.027 4.347 4.320 0.000 0.000 0.193 48 K C 0.653 177.178 176.600 -0.125 0.000 1.026 48 K CA -0.193 56.014 56.287 -0.134 0.000 1.064 48 K CB 0.007 32.470 32.500 -0.060 0.000 0.833 48 K HN 0.171 nan 8.250 nan 0.000 0.521 49 N N 2.382 120.986 118.700 -0.159 0.000 2.452 49 N HA 0.007 4.747 4.740 0.000 0.000 0.266 49 N C -2.125 173.312 175.510 -0.123 0.000 1.175 49 N CA -1.372 51.610 53.050 -0.114 0.000 0.945 49 N CB 1.423 39.853 38.487 -0.095 0.000 1.063 49 N HN -0.170 nan 8.380 nan 0.000 0.472 50 P HA -0.113 nan 4.420 nan 0.000 0.220 50 P C 0.304 177.567 177.300 -0.061 0.000 1.144 50 P CA 1.083 64.145 63.100 -0.064 0.000 0.800 50 P CB 0.373 32.049 31.700 -0.040 0.000 0.772 51 D N -1.717 118.648 120.400 -0.058 0.000 2.194 51 D HA -0.036 4.604 4.640 0.000 0.000 0.204 51 D C 0.490 176.756 176.300 -0.057 0.000 0.964 51 D CA 0.906 54.883 54.000 -0.037 0.000 0.846 51 D CB -0.921 39.874 40.800 -0.008 0.000 0.962 51 D HN 0.146 nan 8.370 nan 0.000 0.490 52 T N 0.308 114.776 114.554 -0.143 0.000 2.934 52 T HA 0.109 4.459 4.350 0.000 0.000 0.306 52 T C 1.544 176.170 174.700 -0.124 0.000 1.042 52 T CA 0.576 62.539 62.100 -0.227 0.000 1.145 52 T CB 1.138 69.636 68.868 -0.617 0.000 0.982 52 T HN 0.199 nan 8.240 nan 0.000 0.544 53 T N -1.449 113.083 114.554 -0.037 0.000 2.969 53 T HA 0.139 4.489 4.350 0.000 0.000 0.250 53 T C 1.114 175.881 174.700 0.111 0.000 1.021 53 T CA 0.018 62.139 62.100 0.035 0.000 1.003 53 T CB -0.014 68.881 68.868 0.044 0.000 1.040 53 T HN 0.701 nan 8.240 nan 0.000 0.492 54 T N 1.462 116.087 114.554 0.119 0.000 2.927 54 T HA 0.683 5.033 4.350 0.000 0.000 0.281 54 T C -0.234 174.522 174.700 0.093 0.000 0.998 54 T CA -0.302 61.940 62.100 0.237 0.000 1.019 54 T CB 1.560 70.651 68.868 0.371 0.000 1.061 54 T HN 0.691 nan 8.240 nan 0.000 0.518 55 S N -0.201 115.604 115.700 0.176 0.000 2.565 55 S HA 0.705 5.175 4.470 0.000 0.000 0.274 55 S C -1.590 173.063 174.600 0.089 0.000 1.144 55 S CA -1.253 56.833 58.200 -0.191 0.000 0.849 55 S CB 0.541 63.567 63.200 -0.291 0.000 1.103 55 S HN 1.257 nan 8.310 nan 0.000 0.455 56 W N -0.134 121.076 121.300 -0.150 0.000 3.018 56 W HA 0.691 5.351 4.660 0.000 0.000 0.382 56 W C 0.467 176.780 176.519 -0.343 0.000 1.161 56 W CA -0.981 56.195 57.345 -0.282 0.000 1.144 56 W CB 0.053 29.415 29.460 -0.163 0.000 1.499 56 W HN 0.636 nan 8.180 nan 0.000 0.596 57 H N -0.613 118.536 119.070 0.131 0.000 2.418 57 H HA 0.272 4.828 4.556 -0.000 0.000 0.300 57 H C -0.443 174.647 175.328 -0.397 0.000 1.041 57 H CA 0.797 56.715 56.048 -0.217 0.000 1.364 57 H CB 0.307 29.892 29.762 -0.294 0.000 1.439 57 H HN 0.097 nan 8.280 nan 0.000 0.540 58 F N 0.468 120.695 119.950 0.463 0.000 2.563 58 F HA 0.398 4.925 4.527 -0.000 0.000 0.316 58 F C -0.003 176.138 175.800 0.568 0.000 1.076 58 F CA -0.642 57.568 58.000 0.351 0.000 0.921 58 F CB 2.286 41.434 39.000 0.248 0.000 1.209 58 F HN -0.325 nan 8.300 nan 0.000 0.462 59 T N 2.439 117.407 114.554 0.691 0.000 2.881 59 T HA 0.609 4.959 4.350 0.000 0.000 0.291 59 T C -1.100 173.862 174.700 0.436 0.000 0.990 59 T CA -0.567 61.907 62.100 0.623 0.000 0.976 59 T CB 1.421 70.776 68.868 0.812 0.000 0.970 59 T HN 0.275 nan 8.240 nan 0.000 0.438 60 V N 4.006 124.104 119.914 0.307 0.000 2.555 60 V HA 0.732 4.852 4.120 0.000 0.000 0.302 60 V C -0.480 175.733 176.094 0.199 0.000 1.038 60 V CA -0.910 61.536 62.300 0.244 0.000 0.887 60 V CB 1.917 33.855 31.823 0.191 0.000 0.991 60 V HN 1.039 nan 8.190 nan 0.000 0.434 61 D N 1.060 121.573 120.400 0.188 0.000 2.636 61 D HA 0.280 4.920 4.640 0.000 0.000 0.275 61 D C 0.679 177.050 176.300 0.119 0.000 1.130 61 D CA -0.415 53.683 54.000 0.163 0.000 1.031 61 D CB 0.766 41.675 40.800 0.183 0.000 1.451 61 D HN 0.471 nan 8.370 nan 0.000 0.505 62 D N -0.296 120.167 120.400 0.105 0.000 2.228 62 D HA -0.275 4.365 4.640 0.000 0.000 0.203 62 D C 1.161 177.491 176.300 0.051 0.000 0.988 62 D CA 1.375 55.416 54.000 0.067 0.000 0.864 62 D CB 0.155 40.998 40.800 0.071 0.000 0.928 62 D HN 0.522 nan 8.370 nan 0.000 0.469 63 K N 0.510 120.954 120.400 0.074 0.000 2.287 63 K HA 0.006 4.326 4.320 0.000 0.000 0.199 63 K C 0.789 177.424 176.600 0.059 0.000 1.061 63 K CA 0.327 56.650 56.287 0.059 0.000 0.976 63 K CB 0.596 33.141 32.500 0.076 0.000 0.898 63 K HN 0.372 nan 8.250 nan 0.000 0.492 64 E N -0.479 119.785 120.200 0.108 0.000 2.415 64 E HA 0.275 4.625 4.350 0.000 0.000 0.271 64 E C -1.134 175.574 176.600 0.181 0.000 1.094 64 E CA -0.902 55.562 56.400 0.106 0.000 0.881 64 E CB 0.939 30.697 29.700 0.098 0.000 1.581 64 E HN 0.004 nan 8.360 nan 0.000 0.460 65 I N 0.329 120.996 120.570 0.161 0.000 2.569 65 I HA 0.457 4.627 4.170 0.000 0.000 0.296 65 I C -1.404 174.823 176.117 0.183 0.000 1.028 65 I CA -1.003 60.444 61.300 0.245 0.000 1.082 65 I CB 1.723 39.870 38.000 0.245 0.000 1.264 65 I HN 0.448 nan 8.210 nan 0.000 0.429 66 Y N 3.207 123.636 120.300 0.215 0.000 2.409 66 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 66 Y C -0.194 175.616 175.900 -0.150 0.000 0.973 66 Y CA -0.459 57.681 58.100 0.067 0.000 1.064 66 Y CB 2.072 40.584 38.460 0.087 0.000 1.207 66 Y HN 0.433 nan 8.280 nan 0.000 0.452 67 Q N 3.150 122.900 119.800 -0.084 0.000 2.325 67 Q HA 0.272 4.612 4.340 0.000 0.000 0.262 67 Q C -0.375 175.494 176.000 -0.218 0.000 0.968 67 Q CA -0.485 55.140 55.803 -0.297 0.000 0.877 67 Q CB 0.708 29.421 28.738 -0.042 0.000 1.253 67 Q HN 0.878 nan 8.270 nan 0.000 0.448 68 H N 2.928 121.970 119.070 -0.046 0.000 2.639 68 H HA 0.204 4.760 4.556 0.000 0.000 0.267 68 H C -0.261 174.879 175.328 -0.313 0.000 0.958 68 H CA 0.112 56.117 56.048 -0.072 0.000 1.221 68 H CB 1.069 30.666 29.762 -0.274 0.000 1.446 68 H HN 0.295 nan 8.280 nan 0.000 0.512 69 L N 2.148 123.084 121.223 -0.478 0.000 2.409 69 L HA 0.402 4.742 4.340 0.000 0.000 0.262 69 L C -2.403 173.955 176.870 -0.854 0.000 0.992 69 L CA -2.536 51.862 54.840 -0.737 0.000 0.817 69 L CB 2.697 44.488 42.059 -0.447 0.000 1.350 69 L HN -0.151 nan 8.230 nan 0.000 0.411 70 P HA 0.166 nan 4.420 nan 0.000 0.275 70 P C 0.578 177.754 177.300 -0.207 0.000 1.227 70 P CA -0.237 62.574 63.100 -0.481 0.000 0.781 70 P CB 0.783 32.302 31.700 -0.301 0.000 0.906 71 L N 1.782 122.924 121.223 -0.135 0.000 2.675 71 L HA -0.057 4.283 4.340 0.000 0.000 0.238 71 L C 1.746 178.513 176.870 -0.172 0.000 1.155 71 L CA 0.643 55.348 54.840 -0.225 0.000 0.881 71 L CB -1.059 40.904 42.059 -0.160 0.000 1.008 71 L HN 0.529 nan 8.230 nan 0.000 0.443 72 N N -0.769 117.878 118.700 -0.088 0.000 2.203 72 N HA 0.045 4.785 4.740 0.000 0.000 0.207 72 N C 0.116 175.599 175.510 -0.045 0.000 1.130 72 N CA -0.076 52.945 53.050 -0.049 0.000 0.861 72 N CB 0.722 39.202 38.487 -0.012 0.000 1.005 72 N HN 0.375 nan 8.380 nan 0.000 0.507 73 E N 0.614 120.782 120.200 -0.054 0.000 2.299 73 E HA 0.220 4.570 4.350 0.000 0.000 0.265 73 E C -0.626 175.989 176.600 0.025 0.000 0.911 73 E CA -0.941 55.431 56.400 -0.045 0.000 0.789 73 E CB 1.627 31.260 29.700 -0.112 0.000 1.246 73 E HN 0.289 nan 8.360 nan 0.000 0.427 74 N N 0.104 118.780 118.700 -0.039 0.000 2.447 74 N HA 0.492 5.232 4.740 0.000 0.000 0.271 74 N C -0.504 174.860 175.510 -0.243 0.000 1.226 74 N CA -0.472 52.548 53.050 -0.050 0.000 0.980 74 N CB 1.599 40.010 38.487 -0.127 0.000 1.206 74 N HN 0.461 nan 8.380 nan 0.000 0.558 75 G N -1.486 107.169 108.800 -0.241 0.000 2.660 75 G HA2 0.501 4.461 3.960 0.000 0.000 0.294 75 G HA3 0.501 4.461 3.960 0.000 0.000 0.294 75 G C -1.866 172.931 174.900 -0.172 0.000 1.369 75 G CA -0.998 43.915 45.100 -0.312 0.000 0.912 75 G HN 0.566 nan 8.290 nan 0.000 0.479 76 W N 1.348 122.685 121.300 0.061 0.000 2.357 76 W HA 0.495 5.155 4.660 0.000 0.000 0.317 76 W C 0.772 177.357 176.519 0.110 0.000 1.101 76 W CA -0.425 56.926 57.345 0.009 0.000 1.380 76 W CB 0.793 30.264 29.460 0.019 0.000 1.266 76 W HN 0.975 nan 8.180 nan 0.000 0.419 77 H N -0.532 118.722 119.070 0.308 0.000 3.577 77 H HA 0.248 4.804 4.556 -0.000 0.000 0.241 77 H C 1.237 176.569 175.328 0.006 0.000 1.070 77 H CA 0.278 56.421 56.048 0.157 0.000 1.114 77 H CB -0.459 29.450 29.762 0.244 0.000 1.241 77 H HN 0.267 nan 8.280 nan 0.000 0.783 78 A N 1.456 124.096 122.820 -0.301 0.000 2.132 78 A HA 0.481 4.801 4.320 0.000 0.000 0.213 78 A C 2.163 179.969 177.584 0.370 0.000 1.154 78 A CA 0.683 52.714 52.037 -0.009 0.000 0.753 78 A CB -0.913 17.874 19.000 -0.355 0.000 0.826 78 A HN 1.155 nan 8.150 nan 0.000 0.469 79 G N 0.948 109.857 108.800 0.182 0.000 2.283 79 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 79 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 79 G C 0.046 175.013 174.900 0.112 0.000 1.029 79 G CA 0.675 45.870 45.100 0.157 0.000 0.840 79 G HN 0.891 nan 8.290 nan 0.000 0.505 80 D N -0.500 119.944 120.400 0.073 0.000 2.772 80 D HA 0.442 5.082 4.640 0.000 0.000 0.272 80 D C 1.370 177.675 176.300 0.008 0.000 1.314 80 D CA 0.489 54.531 54.000 0.069 0.000 0.835 80 D CB -0.209 40.680 40.800 0.149 0.000 1.080 80 D HN 1.424 nan 8.370 nan 0.000 0.482 81 G N 2.208 110.985 108.800 -0.039 0.000 2.596 81 G HA2 -0.367 3.593 3.960 0.000 0.000 0.295 81 G HA3 -0.367 3.593 3.960 0.000 0.000 0.295 81 G C 0.323 175.214 174.900 -0.015 0.000 1.240 81 G CA 0.097 45.150 45.100 -0.080 0.000 0.985 81 G HN 0.466 nan 8.290 nan 0.000 0.555 82 N N 1.980 120.674 118.700 -0.009 0.000 2.389 82 N HA 0.364 5.104 4.740 0.000 0.000 0.237 82 N C 1.057 176.560 175.510 -0.012 0.000 1.148 82 N CA 0.095 53.155 53.050 0.017 0.000 0.854 82 N CB 0.183 38.647 38.487 -0.039 0.000 1.115 82 N HN 0.757 nan 8.380 nan 0.000 0.492 83 G N -0.399 108.393 108.800 -0.013 0.000 2.588 83 G HA2 0.017 3.977 3.960 0.000 0.000 0.278 83 G HA3 0.017 3.977 3.960 0.000 0.000 0.278 83 G C 0.822 175.669 174.900 -0.089 0.000 1.307 83 G CA -0.364 44.730 45.100 -0.009 0.000 1.016 83 G HN 0.067 nan 8.290 nan 0.000 0.503 84 S N -0.299 115.364 115.700 -0.061 0.000 2.399 84 S HA -0.124 4.346 4.470 0.000 0.000 0.231 84 S C 2.540 176.735 174.600 -0.676 0.000 1.022 84 S CA 1.409 59.528 58.200 -0.135 0.000 0.983 84 S CB -0.523 62.797 63.200 0.201 0.000 0.803 84 S HN 0.823 nan 8.310 nan 0.000 0.480 85 G N 2.560 110.482 108.800 -1.463 0.000 2.491 85 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 85 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 85 G C 1.375 175.786 174.900 -0.816 0.000 1.180 85 G CA 0.956 44.855 45.100 -2.001 0.000 0.774 85 G HN 0.464 nan 8.290 nan 0.000 0.562 86 N N -0.197 118.225 118.700 -0.463 0.000 2.368 86 N HA 0.018 4.758 4.740 0.000 0.000 0.176 86 N C 1.925 177.367 175.510 -0.113 0.000 1.021 86 N CA 0.299 53.207 53.050 -0.237 0.000 0.888 86 N CB 0.029 38.588 38.487 0.120 0.000 0.995 86 N HN 0.115 nan 8.380 nan 0.000 0.437 87 R N 0.404 120.846 120.500 -0.097 0.000 2.334 87 R HA 0.310 4.650 4.340 0.000 0.000 0.216 87 R C 0.108 176.390 176.300 -0.030 0.000 0.905 87 R CA -0.024 56.036 56.100 -0.067 0.000 1.064 87 R CB 0.550 30.800 30.300 -0.084 0.000 1.046 87 R HN 0.037 nan 8.270 nan 0.000 0.508 88 A N 0.466 123.273 122.820 -0.021 0.000 2.958 88 A HA 0.278 4.598 4.320 0.000 0.000 0.214 88 A C -0.233 177.427 177.584 0.127 0.000 0.902 88 A CA -0.251 51.823 52.037 0.061 0.000 1.136 88 A CB 0.104 19.184 19.000 0.132 0.000 1.250 88 A HN 0.129 nan 8.150 nan 0.000 0.497 89 S N -0.681 115.078 115.700 0.099 0.000 2.615 89 S HA 0.772 5.242 4.470 0.000 0.000 0.269 89 S C -1.123 173.573 174.600 0.160 0.000 1.161 89 S CA -0.689 57.610 58.200 0.164 0.000 0.817 89 S CB 0.895 64.228 63.200 0.221 0.000 1.131 89 S HN 0.403 nan 8.310 nan 0.000 0.467 90 I N 1.853 122.494 120.570 0.120 0.000 2.328 90 I HA 0.482 4.652 4.170 0.000 0.000 0.287 90 I C 0.841 177.123 176.117 0.276 0.000 1.012 90 I CA -0.623 60.729 61.300 0.086 0.000 1.195 90 I CB 1.247 39.220 38.000 -0.046 0.000 1.350 90 I HN 0.901 nan 8.210 nan 0.000 0.464 91 G N 7.766 116.769 108.800 0.338 0.000 2.355 91 G HA2 0.518 4.478 3.960 0.000 0.000 0.276 91 G HA3 0.518 4.478 3.960 0.000 0.000 0.276 91 G C -0.341 174.684 174.900 0.208 0.000 1.198 91 G CA -0.270 44.736 45.100 -0.157 0.000 0.876 91 G HN 0.373 nan 8.290 nan 0.000 0.478 92 I N 1.700 122.369 120.570 0.166 0.000 2.474 92 I HA 0.434 4.604 4.170 0.000 0.000 0.294 92 I C -0.220 175.967 176.117 0.117 0.000 1.005 92 I CA -0.925 60.533 61.300 0.262 0.000 1.113 92 I CB 1.836 39.980 38.000 0.239 0.000 1.289 92 I HN 0.397 nan 8.210 nan 0.000 0.436 93 E N 5.476 125.721 120.200 0.076 0.000 2.222 93 E HA 0.506 4.856 4.350 0.000 0.000 0.267 93 E C -0.969 175.653 176.600 0.037 0.000 0.884 93 E CA -0.762 55.574 56.400 -0.106 0.000 0.764 93 E CB 3.145 32.502 29.700 -0.571 0.000 1.169 93 E HN 0.280 nan 8.360 nan 0.000 0.413 94 I N 2.031 122.628 120.570 0.046 0.000 2.354 94 I HA 0.245 4.415 4.170 0.000 0.000 0.292 94 I C 0.569 176.759 176.117 0.122 0.000 0.989 94 I CA -0.775 60.598 61.300 0.122 0.000 1.188 94 I CB 0.482 38.589 38.000 0.180 0.000 1.342 94 I HN 0.409 nan 8.210 nan 0.000 0.457 95 C N 4.863 124.244 119.300 0.135 0.000 2.657 95 C HA 0.163 4.623 4.460 0.000 0.000 0.404 95 C C 1.416 176.506 174.990 0.166 0.000 1.291 95 C CA -0.309 58.782 59.018 0.121 0.000 2.218 95 C CB -0.024 27.809 27.740 0.155 0.000 2.687 95 C HN 0.783 nan 8.230 nan 0.000 0.634 96 E N 0.662 120.907 120.200 0.075 0.000 2.968 96 E HA 0.043 4.393 4.350 0.000 0.000 0.202 96 E C -0.480 176.126 176.600 0.010 0.000 0.979 96 E CA -0.207 56.182 56.400 -0.019 0.000 1.192 96 E CB 0.016 29.622 29.700 -0.157 0.000 1.059 96 E HN 0.727 nan 8.360 nan 0.000 0.470 97 N N 1.014 119.755 118.700 0.068 0.000 2.411 97 N HA -0.057 4.683 4.740 0.000 0.000 0.265 97 N C 0.940 176.475 175.510 0.043 0.000 1.266 97 N CA 0.446 53.531 53.050 0.058 0.000 0.889 97 N CB 1.331 39.867 38.487 0.082 0.000 1.069 97 N HN 0.046 nan 8.380 nan 0.000 0.476 98 A N 2.415 125.248 122.820 0.021 0.000 2.084 98 A HA -0.253 4.067 4.320 0.000 0.000 0.221 98 A C 1.385 178.986 177.584 0.028 0.000 1.161 98 A CA 1.740 53.786 52.037 0.016 0.000 0.653 98 A CB -0.378 18.625 19.000 0.005 0.000 0.802 98 A HN 0.849 nan 8.150 nan 0.000 0.457 99 D N -1.155 119.266 120.400 0.036 0.000 2.339 99 D HA 0.214 4.854 4.640 0.000 0.000 0.217 99 D C 0.811 177.142 176.300 0.051 0.000 1.050 99 D CA 0.700 54.723 54.000 0.038 0.000 0.856 99 D CB -0.413 40.408 40.800 0.035 0.000 0.922 99 D HN 0.298 nan 8.370 nan 0.000 0.518 100 G N -0.441 108.399 108.800 0.066 0.000 2.489 100 G HA2 0.292 4.252 3.960 0.000 0.000 0.327 100 G HA3 0.292 4.252 3.960 0.000 0.000 0.327 100 G C -1.100 173.860 174.900 0.100 0.000 1.189 100 G CA -0.596 44.554 45.100 0.084 0.000 0.962 100 G HN -0.062 nan 8.290 nan 0.000 0.486 101 D N 0.863 121.322 120.400 0.098 0.000 2.365 101 D HA 0.104 4.744 4.640 0.000 0.000 0.237 101 D C 0.611 177.005 176.300 0.156 0.000 1.190 101 D CA -0.555 53.509 54.000 0.107 0.000 0.867 101 D CB 0.808 41.646 40.800 0.064 0.000 1.050 101 D HN 0.091 nan 8.370 nan 0.000 0.491 102 F N 4.286 124.249 119.950 0.020 0.000 2.134 102 F HA -0.123 4.404 4.527 0.000 0.000 0.299 102 F C 2.029 177.839 175.800 0.016 0.000 1.097 102 F CA 1.522 59.532 58.000 0.016 0.000 1.264 102 F CB -0.222 38.782 39.000 0.007 0.000 1.001 102 F HN 0.475 nan 8.300 nan 0.000 0.479 103 A N 0.183 122.998 122.820 -0.008 0.000 1.873 103 A HA -0.308 4.012 4.320 0.000 0.000 0.218 103 A C 2.312 179.814 177.584 -0.137 0.000 1.193 103 A CA 2.190 54.155 52.037 -0.120 0.000 0.629 103 A CB -0.963 18.033 19.000 -0.007 0.000 0.826 103 A HN 0.451 nan 8.150 nan 0.000 0.447 104 K N -0.535 119.829 120.400 -0.059 0.000 2.211 104 K HA 0.014 4.334 4.320 0.000 0.000 0.203 104 K C 2.006 178.572 176.600 -0.056 0.000 1.050 104 K CA 1.114 57.374 56.287 -0.045 0.000 0.945 104 K CB -0.285 32.208 32.500 -0.012 0.000 0.732 104 K HN 0.388 nan 8.250 nan 0.000 0.451 105 A N 0.118 122.894 122.820 -0.073 0.000 1.929 105 A HA -0.093 4.227 4.320 0.000 0.000 0.216 105 A C 2.104 179.610 177.584 -0.130 0.000 1.176 105 A CA 1.897 53.904 52.037 -0.050 0.000 0.628 105 A CB -0.849 18.168 19.000 0.028 0.000 0.816 105 A HN 0.377 nan 8.150 nan 0.000 0.444 106 T N 0.467 114.820 114.554 -0.336 0.000 2.746 106 T HA -0.042 4.308 4.350 0.000 0.000 0.267 106 T C 2.213 176.888 174.700 -0.041 0.000 1.039 106 T CA 1.547 63.462 62.100 -0.307 0.000 1.142 106 T CB -0.437 68.132 68.868 -0.499 0.000 0.866 106 T HN 0.587 nan 8.240 nan 0.000 0.444 107 A N 2.712 125.502 122.820 -0.050 0.000 1.858 107 A HA -0.182 4.138 4.320 0.000 0.000 0.216 107 A C 2.261 179.884 177.584 0.064 0.000 1.190 107 A CA 1.577 53.620 52.037 0.009 0.000 0.617 107 A CB -0.755 18.233 19.000 -0.019 0.000 0.827 107 A HN 0.415 nan 8.150 nan 0.000 0.443 108 N N 0.507 119.233 118.700 0.043 0.000 2.137 108 N HA -0.188 4.552 4.740 0.000 0.000 0.190 108 N C 1.842 177.473 175.510 0.201 0.000 1.017 108 N CA 1.658 54.766 53.050 0.097 0.000 0.859 108 N CB -0.526 37.995 38.487 0.056 0.000 1.002 108 N HN 0.522 nan 8.380 nan 0.000 0.428 109 A N 1.255 124.162 122.820 0.146 0.000 1.897 109 A HA -0.133 4.187 4.320 0.000 0.000 0.215 109 A C 2.175 179.854 177.584 0.158 0.000 1.181 109 A CA 1.058 53.191 52.037 0.161 0.000 0.620 109 A CB -0.499 18.595 19.000 0.157 0.000 0.821 109 A HN 0.328 nan 8.150 nan 0.000 0.443 110 Q N -1.906 117.989 119.800 0.159 0.000 2.124 110 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 110 Q C 1.890 177.916 176.000 0.043 0.000 0.977 110 Q CA 1.706 57.528 55.803 0.033 0.000 0.850 110 Q CB -0.285 28.444 28.738 -0.015 0.000 0.901 110 Q HN 0.905 nan 8.270 nan 0.000 0.429 111 W N 1.204 122.464 121.300 -0.067 0.000 2.378 111 W HA -0.193 4.467 4.660 -0.000 0.000 0.313 111 W C 1.809 178.274 176.519 -0.090 0.000 1.197 111 W CA 1.033 58.333 57.345 -0.075 0.000 1.304 111 W CB -0.459 28.964 29.460 -0.061 0.000 1.148 111 W HN 0.132 nan 8.180 nan 0.000 0.494 112 L N 1.266 122.465 121.223 -0.041 0.000 2.013 112 L HA -0.230 4.110 4.340 0.000 0.000 0.212 112 L C 2.349 178.981 176.870 -0.397 0.000 1.073 112 L CA 2.309 56.913 54.840 -0.395 0.000 0.753 112 L CB -1.003 40.948 42.059 -0.181 0.000 0.890 112 L HN 0.168 nan 8.230 nan 0.000 0.432 113 I N -0.710 119.738 120.570 -0.204 0.000 2.208 113 I HA -0.329 3.841 4.170 0.000 0.000 0.245 113 I C 2.592 178.590 176.117 -0.198 0.000 1.097 113 I CA 1.587 62.794 61.300 -0.155 0.000 1.363 113 I CB -0.511 37.434 38.000 -0.093 0.000 1.051 113 I HN 0.339 nan 8.210 nan 0.000 0.413 114 K N 0.796 121.050 120.400 -0.244 0.000 2.002 114 K HA -0.183 4.137 4.320 0.000 0.000 0.209 114 K C 2.121 178.550 176.600 -0.285 0.000 1.048 114 K CA 2.184 58.330 56.287 -0.235 0.000 0.930 114 K CB -0.144 32.226 32.500 -0.216 0.000 0.714 114 K HN 0.228 nan 8.250 nan 0.000 0.438 115 T N 1.970 116.245 114.554 -0.466 0.000 2.720 115 T HA -0.163 4.187 4.350 0.000 0.000 0.268 115 T C 1.737 176.262 174.700 -0.291 0.000 1.037 115 T CA 1.188 63.011 62.100 -0.461 0.000 1.144 115 T CB -0.173 68.235 68.868 -0.767 0.000 0.864 115 T HN 0.065 nan 8.240 nan 0.000 0.444 116 L N 0.473 121.547 121.223 -0.247 0.000 2.083 116 L HA 0.080 4.420 4.340 0.000 0.000 0.209 116 L C 2.463 179.343 176.870 0.015 0.000 1.083 116 L CA 1.547 56.358 54.840 -0.049 0.000 0.752 116 L CB -0.814 41.215 42.059 -0.050 0.000 0.899 116 L HN 0.306 nan 8.230 nan 0.000 0.433 117 M N -1.739 117.825 119.600 -0.061 0.000 2.117 117 M HA -0.216 4.264 4.480 0.000 0.000 0.262 117 M C 2.265 178.529 176.300 -0.061 0.000 1.065 117 M CA 1.918 57.193 55.300 -0.042 0.000 1.114 117 M CB -0.439 32.118 32.600 -0.070 0.000 1.361 117 M HN 0.305 nan 8.290 nan 0.000 0.408 118 A N -0.503 122.253 122.820 -0.107 0.000 1.897 118 A HA -0.113 4.207 4.320 0.000 0.000 0.215 118 A C 2.063 179.556 177.584 -0.153 0.000 1.181 118 A CA 1.246 53.214 52.037 -0.116 0.000 0.620 118 A CB -0.474 18.450 19.000 -0.127 0.000 0.821 118 A HN 0.336 nan 8.150 nan 0.000 0.443 119 E N -0.300 119.764 120.200 -0.226 0.000 2.204 119 E HA -0.124 4.226 4.350 0.000 0.000 0.194 119 E C 0.545 176.783 176.600 -0.603 0.000 0.989 119 E CA 0.880 57.032 56.400 -0.412 0.000 0.824 119 E CB -0.156 29.235 29.700 -0.516 0.000 0.756 119 E HN 0.759 nan 8.360 nan 0.000 0.477 120 H N -0.424 118.613 119.070 -0.054 0.000 2.662 120 H HA 0.231 4.787 4.556 -0.000 0.000 0.268 120 H C -0.380 174.919 175.328 -0.048 0.000 1.152 120 H CA -0.241 55.781 56.048 -0.044 0.000 1.072 120 H CB -0.151 29.588 29.762 -0.039 0.000 1.660 120 H HN 0.162 nan 8.280 nan 0.000 0.584 121 N N 1.563 120.260 118.700 -0.005 0.000 2.705 121 N HA -0.152 4.588 4.740 0.000 0.000 0.255 121 N C -0.774 174.730 175.510 -0.010 0.000 1.008 121 N CA -0.014 53.026 53.050 -0.018 0.000 0.742 121 N CB -0.601 37.874 38.487 -0.021 0.000 0.906 121 N HN 0.238 nan 8.380 nan 0.000 0.541 122 I N 0.857 121.427 120.570 -0.001 0.000 2.336 122 I HA 0.181 4.351 4.170 0.000 0.000 0.292 122 I C 1.214 177.317 176.117 -0.024 0.000 0.991 122 I CA -0.506 60.786 61.300 -0.012 0.000 1.227 122 I CB 1.239 39.249 38.000 0.017 0.000 1.366 122 I HN 0.196 nan 8.210 nan 0.000 0.466 123 S N 5.401 121.081 115.700 -0.032 0.000 2.593 123 S HA 0.169 4.639 4.470 0.000 0.000 0.269 123 S C 0.932 175.525 174.600 -0.013 0.000 1.334 123 S CA -0.544 57.641 58.200 -0.025 0.000 1.015 123 S CB 1.344 64.529 63.200 -0.024 0.000 0.912 123 S HN 0.547 nan 8.310 nan 0.000 0.541 124 L N 1.875 123.086 121.223 -0.020 0.000 2.275 124 L HA 0.161 4.501 4.340 0.000 0.000 0.215 124 L C 2.344 179.222 176.870 0.014 0.000 1.119 124 L CA 2.005 56.832 54.840 -0.022 0.000 0.790 124 L CB -1.315 40.717 42.059 -0.045 0.000 0.919 124 L HN 0.940 nan 8.230 nan 0.000 0.443 125 A N -1.134 121.697 122.820 0.019 0.000 2.167 125 A HA -0.029 4.291 4.320 0.000 0.000 0.214 125 A C 1.729 179.341 177.584 0.046 0.000 1.151 125 A CA 0.828 52.886 52.037 0.035 0.000 0.735 125 A CB -0.518 18.499 19.000 0.028 0.000 0.802 125 A HN 0.537 nan 8.150 nan 0.000 0.467 126 N N -0.075 118.666 118.700 0.068 0.000 2.398 126 N HA 0.051 4.791 4.740 0.000 0.000 0.188 126 N C -0.165 175.473 175.510 0.213 0.000 1.122 126 N CA 0.320 53.470 53.050 0.165 0.000 0.866 126 N CB 0.556 39.074 38.487 0.052 0.000 0.970 126 N HN 0.176 nan 8.380 nan 0.000 0.462 127 V N 2.913 122.920 119.914 0.154 0.000 2.267 127 V HA 0.138 4.258 4.120 0.000 0.000 0.254 127 V C 0.406 176.694 176.094 0.323 0.000 1.144 127 V CA -0.511 61.923 62.300 0.223 0.000 0.992 127 V CB 0.074 31.989 31.823 0.154 0.000 1.199 127 V HN -0.064 nan 8.190 nan 0.000 0.493 128 V N 3.874 123.896 119.914 0.179 0.000 2.732 128 V HA 0.772 4.892 4.120 0.000 0.000 0.310 128 V C -2.251 173.840 176.094 -0.006 0.000 1.053 128 V CA -2.467 59.781 62.300 -0.088 0.000 0.957 128 V CB 2.068 33.444 31.823 -0.745 0.000 1.018 128 V HN 0.498 nan 8.190 nan 0.000 0.452 129 P HA 0.179 nan 4.420 nan 0.000 0.277 129 P C 0.490 177.812 177.300 0.037 0.000 1.271 129 P CA -0.094 62.824 63.100 -0.305 0.000 0.795 129 P CB 0.837 32.018 31.700 -0.866 0.000 1.101 130 H N 0.208 119.306 119.070 0.048 0.000 2.421 130 H HA -0.112 4.444 4.556 0.000 0.000 0.298 130 H C 1.910 177.339 175.328 0.167 0.000 1.087 130 H CA 1.175 57.372 56.048 0.247 0.000 1.330 130 H CB 0.309 30.293 29.762 0.370 0.000 1.388 130 H HN 0.313 nan 8.280 nan 0.000 0.526 131 K N -0.039 120.384 120.400 0.039 0.000 2.360 131 K HA -0.194 4.126 4.320 0.000 0.000 0.201 131 K C 1.580 178.100 176.600 -0.133 0.000 1.046 131 K CA 0.872 57.101 56.287 -0.097 0.000 0.945 131 K CB -0.110 32.313 32.500 -0.128 0.000 0.750 131 K HN 0.357 nan 8.250 nan 0.000 0.464 132 Y N -0.961 119.137 120.300 -0.338 0.000 2.509 132 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 132 Y C 0.725 176.223 175.900 -0.670 0.000 1.133 132 Y CA 1.205 58.955 58.100 -0.582 0.000 1.283 132 Y CB 0.180 38.145 38.460 -0.826 0.000 1.001 132 Y HN 0.138 nan 8.280 nan 0.000 0.555 133 W N -1.873 119.451 121.300 0.040 0.000 2.850 133 W HA 0.086 4.746 4.660 0.000 0.000 0.260 133 W C 2.624 179.116 176.519 -0.045 0.000 1.129 133 W CA 0.894 58.240 57.345 0.002 0.000 1.587 133 W CB -0.719 28.823 29.460 0.137 0.000 1.041 133 W HN -0.018 nan 8.180 nan 0.000 0.614 134 S N -1.101 114.694 115.700 0.158 0.000 2.506 134 S HA 0.452 4.922 4.470 0.000 0.000 0.219 134 S C 1.704 176.254 174.600 -0.083 0.000 1.031 134 S CA 0.691 58.900 58.200 0.014 0.000 0.911 134 S CB 0.325 63.508 63.200 -0.027 0.000 0.812 134 S HN 0.529 nan 8.310 nan 0.000 0.497 135 G N 1.755 110.479 108.800 -0.126 0.000 2.213 135 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 135 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 135 G C 0.037 174.854 174.900 -0.137 0.000 0.991 135 G CA 0.190 45.212 45.100 -0.130 0.000 0.629 135 G HN 0.763 nan 8.290 nan 0.000 0.517 136 K N 1.243 121.525 120.400 -0.196 0.000 2.518 136 K HA 0.131 4.451 4.320 0.000 0.000 0.276 136 K C 0.025 176.552 176.600 -0.123 0.000 0.974 136 K CA 0.180 56.362 56.287 -0.174 0.000 0.986 136 K CB 0.216 32.557 32.500 -0.265 0.000 0.901 136 K HN 0.114 nan 8.250 nan 0.000 0.497 137 E N 3.308 123.470 120.200 -0.062 0.000 1.842 137 E HA 0.031 4.381 4.350 0.000 0.000 0.278 137 E C -0.654 175.956 176.600 0.017 0.000 1.171 137 E CA 0.080 56.464 56.400 -0.026 0.000 1.127 137 E CB -0.407 29.283 29.700 -0.017 0.000 1.100 137 E HN 0.432 nan 8.360 nan 0.000 0.456 138 C N 3.800 123.129 119.300 0.048 0.000 2.782 138 C HA 0.451 4.911 4.460 0.000 0.000 0.328 138 C C -2.707 172.384 174.990 0.168 0.000 1.145 138 C CA -2.095 57.014 59.018 0.151 0.000 1.358 138 C CB 1.900 29.821 27.740 0.301 0.000 1.841 138 C HN 0.335 nan 8.230 nan 0.000 0.477 139 P HA 0.188 nan 4.420 nan 0.000 0.276 139 P C 0.408 177.783 177.300 0.125 0.000 1.253 139 P CA 0.130 63.336 63.100 0.177 0.000 0.766 139 P CB 0.533 32.358 31.700 0.209 0.000 0.845 140 R N 4.117 124.662 120.500 0.076 0.000 2.152 140 R HA -0.073 4.267 4.340 0.000 0.000 0.232 140 R C 1.056 177.376 176.300 0.033 0.000 1.117 140 R CA 1.161 57.284 56.100 0.039 0.000 0.981 140 R CB -0.443 29.860 30.300 0.005 0.000 0.870 140 R HN 0.326 nan 8.270 nan 0.000 0.451 141 K N 0.108 120.525 120.400 0.029 0.000 2.404 141 K HA 0.159 4.479 4.320 0.000 0.000 0.194 141 K C 0.949 177.638 176.600 0.148 0.000 1.023 141 K CA -0.048 56.257 56.287 0.030 0.000 1.094 141 K CB 0.533 32.932 32.500 -0.168 0.000 0.841 141 K HN 0.175 nan 8.250 nan 0.000 0.523 142 L N -0.289 121.029 121.223 0.158 0.000 2.685 142 L HA 0.138 4.479 4.340 0.000 0.000 0.235 142 L C 1.718 178.765 176.870 0.296 0.000 1.070 142 L CA 0.647 55.595 54.840 0.179 0.000 0.888 142 L CB -0.506 41.586 42.059 0.054 0.000 1.203 142 L HN 0.108 nan 8.230 nan 0.000 0.499 143 L N 0.379 121.757 121.223 0.259 0.000 2.263 143 L HA -0.243 4.097 4.340 0.000 0.000 0.216 143 L C 2.049 179.026 176.870 0.178 0.000 1.111 143 L CA 1.060 56.027 54.840 0.212 0.000 0.773 143 L CB -0.354 41.757 42.059 0.086 0.000 0.906 143 L HN 0.343 nan 8.230 nan 0.000 0.439 144 D N 0.525 121.015 120.400 0.151 0.000 2.117 144 D HA -0.110 4.530 4.640 0.000 0.000 0.198 144 D C 0.835 177.219 176.300 0.140 0.000 0.982 144 D CA 1.218 55.288 54.000 0.117 0.000 0.828 144 D CB 0.072 40.929 40.800 0.094 0.000 0.967 144 D HN 0.239 nan 8.370 nan 0.000 0.464 145 K N 0.256 120.761 120.400 0.176 0.000 3.253 145 K HA 0.037 4.357 4.320 0.000 0.000 0.174 145 K C 0.527 177.269 176.600 0.236 0.000 1.071 145 K CA -0.448 55.943 56.287 0.173 0.000 0.836 145 K CB -0.020 32.553 32.500 0.121 0.000 0.922 145 K HN 0.234 nan 8.250 nan 0.000 0.565 146 W N 2.033 123.401 121.300 0.114 0.000 2.331 146 W HA -0.217 4.443 4.660 -0.000 0.000 0.291 146 W C 0.062 176.679 176.519 0.163 0.000 1.214 146 W CA 1.707 59.153 57.345 0.168 0.000 1.228 146 W CB 0.374 29.910 29.460 0.127 0.000 1.135 146 W HN 0.260 nan 8.180 nan 0.000 0.537 147 D N -0.190 120.329 120.400 0.198 0.000 2.097 147 D HA -0.157 4.483 4.640 0.000 0.000 0.197 147 D C 2.402 178.692 176.300 -0.017 0.000 0.984 147 D CA 2.035 56.080 54.000 0.075 0.000 0.826 147 D CB -0.733 40.126 40.800 0.098 0.000 0.973 147 D HN -0.008 nan 8.370 nan 0.000 0.460 148 S N 0.296 116.013 115.700 0.028 0.000 2.383 148 S HA -0.162 4.308 4.470 0.000 0.000 0.229 148 S C 1.657 176.244 174.600 -0.020 0.000 1.030 148 S CA 0.634 58.841 58.200 0.011 0.000 1.002 148 S CB -0.373 62.856 63.200 0.049 0.000 0.829 148 S HN 0.259 nan 8.310 nan 0.000 0.467 149 F N 2.666 122.496 119.950 -0.201 0.000 2.031 149 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 149 F C 2.049 177.637 175.800 -0.354 0.000 1.133 149 F CA 1.444 59.263 58.000 -0.301 0.000 1.188 149 F CB -0.690 38.049 39.000 -0.436 0.000 0.974 149 F HN -0.014 nan 8.300 nan 0.000 0.473 150 K N 0.351 120.237 120.400 -0.858 0.000 2.074 150 K HA -0.185 4.135 4.320 0.000 0.000 0.209 150 K C 2.128 178.441 176.600 -0.480 0.000 1.048 150 K CA 1.393 57.194 56.287 -0.811 0.000 0.926 150 K CB -0.731 31.454 32.500 -0.525 0.000 0.713 150 K HN 0.384 nan 8.250 nan 0.000 0.444 151 A N 0.886 123.523 122.820 -0.306 0.000 2.186 151 A HA -0.081 4.239 4.320 0.000 0.000 0.219 151 A C 2.070 179.541 177.584 -0.188 0.000 1.159 151 A CA 1.670 53.596 52.037 -0.186 0.000 0.680 151 A CB -0.575 18.361 19.000 -0.108 0.000 0.787 151 A HN 0.454 nan 8.150 nan 0.000 0.467 152 G N -0.901 107.738 108.800 -0.269 0.000 2.986 152 G HA2 0.191 4.151 3.960 0.000 0.000 0.213 152 G HA3 0.191 4.151 3.960 0.000 0.000 0.213 152 G C 1.187 175.949 174.900 -0.231 0.000 1.156 152 G CA 0.394 45.369 45.100 -0.207 0.000 0.763 152 G HN 0.310 nan 8.290 nan 0.000 0.547 153 I N 1.854 122.225 120.570 -0.333 0.000 2.076 153 I HA 0.043 4.213 4.170 0.000 0.000 0.237 153 I C 2.044 178.066 176.117 -0.159 0.000 1.059 153 I CA 1.574 62.709 61.300 -0.274 0.000 1.317 153 I CB -1.865 35.947 38.000 -0.314 0.000 1.037 153 I HN 0.307 nan 8.210 nan 0.000 0.398 154 G N 0.000 108.715 108.800 -0.142 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925