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 1qvg_1_V DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.166 0.000 1.302 2 H N 1.716 120.760 119.070 -0.044 0.000 2.616 2 H HA 0.860 5.416 4.556 -0.000 0.000 0.353 2 H C -0.131 175.193 175.328 -0.006 0.000 1.170 2 H CA -0.764 55.295 56.048 0.017 0.000 1.212 2 H CB 1.997 31.811 29.762 0.087 0.000 1.653 2 H HN 0.752 nan 8.280 nan 0.000 0.537 3 A N 2.976 125.896 122.820 0.167 0.000 2.276 3 A HA 0.414 4.734 4.320 -0.000 0.000 0.316 3 A C -0.829 176.808 177.584 0.088 0.000 1.229 3 A CA -0.564 51.518 52.037 0.075 0.000 0.851 3 A CB 0.323 19.345 19.000 0.038 0.000 1.165 3 A HN 0.553 nan 8.150 nan 0.000 0.513 4 L N 3.584 124.843 121.223 0.060 0.000 2.296 4 L HA 0.555 4.895 4.340 -0.000 0.000 0.286 4 L C -1.104 175.802 176.870 0.059 0.000 1.023 4 L CA -0.671 54.213 54.840 0.073 0.000 0.812 4 L CB 1.796 43.880 42.059 0.042 0.000 1.223 4 L HN 0.467 nan 8.230 nan 0.000 0.421 5 V N 3.954 123.906 119.914 0.063 0.000 2.483 5 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 5 V C -0.098 176.046 176.094 0.083 0.000 1.027 5 V CA -0.678 61.661 62.300 0.065 0.000 0.855 5 V CB 1.719 33.565 31.823 0.039 0.000 0.995 5 V HN 0.762 nan 8.190 nan 0.000 0.424 6 Q N 3.875 123.733 119.800 0.096 0.000 2.296 6 Q HA 0.397 4.737 4.340 -0.000 0.000 0.262 6 Q C -0.150 175.912 176.000 0.103 0.000 0.981 6 Q CA 0.060 55.922 55.803 0.099 0.000 0.905 6 Q CB 0.965 29.748 28.738 0.075 0.000 1.186 6 Q HN 0.805 nan 8.270 nan 0.000 0.399 7 L N 3.099 124.388 121.223 0.110 0.000 2.817 7 L HA 0.357 4.697 4.340 -0.000 0.000 0.248 7 L C 0.227 177.164 176.870 0.111 0.000 1.133 7 L CA -0.032 54.870 54.840 0.103 0.000 0.935 7 L CB 0.429 42.515 42.059 0.045 0.000 1.266 7 L HN 0.570 nan 8.230 nan 0.000 0.535 8 R N -0.329 120.256 120.500 0.142 0.000 2.670 8 R HA 0.493 4.833 4.340 -0.000 0.000 0.289 8 R C 0.200 176.585 176.300 0.141 0.000 0.965 8 R CA -0.557 55.642 56.100 0.165 0.000 0.899 8 R CB 1.806 32.265 30.300 0.264 0.000 1.173 8 R HN -0.021 nan 8.270 nan 0.000 0.456 9 G N 0.703 109.562 108.800 0.099 0.000 2.661 9 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.272 9 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.272 9 G C 0.535 175.446 174.900 0.019 0.000 1.296 9 G CA -0.115 45.016 45.100 0.052 0.000 0.998 9 G HN 0.836 nan 8.290 nan 0.000 0.553 10 E N -1.901 118.288 120.200 -0.018 0.000 2.307 10 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 10 E C 0.616 177.180 176.600 -0.061 0.000 0.975 10 E CA -0.325 56.035 56.400 -0.067 0.000 0.878 10 E CB -0.005 29.659 29.700 -0.061 0.000 0.845 10 E HN 0.143 nan 8.360 nan 0.000 0.488 11 V N 3.417 123.316 119.914 -0.025 0.000 2.557 11 V HA -0.100 4.020 4.120 -0.000 0.000 0.301 11 V C 0.357 176.435 176.094 -0.026 0.000 1.026 11 V CA 0.633 62.920 62.300 -0.022 0.000 1.137 11 V CB -0.250 31.570 31.823 -0.006 0.000 0.917 11 V HN 0.496 nan 8.190 nan 0.000 0.484 12 N N 0.679 119.352 118.700 -0.045 0.000 2.967 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.218 12 N C 0.215 175.652 175.510 -0.121 0.000 0.870 12 N CA 1.690 54.703 53.050 -0.061 0.000 1.030 12 N CB -0.848 37.620 38.487 -0.032 0.000 1.027 12 N HN 0.900 nan 8.380 nan 0.000 0.603 13 M N 1.229 120.740 119.600 -0.150 0.000 2.200 13 M HA 0.270 4.750 4.480 -0.000 0.000 0.355 13 M C 0.267 176.413 176.300 -0.256 0.000 1.283 13 M CA -0.183 54.940 55.300 -0.294 0.000 1.124 13 M CB 0.602 32.848 32.600 -0.590 0.000 1.625 13 M HN -0.025 nan 8.290 nan 0.000 0.463 14 H N 3.420 122.412 119.070 -0.129 0.000 3.163 14 H HA -0.062 4.494 4.556 -0.000 0.000 0.321 14 H C 0.903 176.154 175.328 -0.128 0.000 1.006 14 H CA 1.023 57.015 56.048 -0.092 0.000 1.344 14 H CB 0.298 30.026 29.762 -0.057 0.000 1.272 14 H HN 0.858 nan 8.280 nan 0.000 0.594 15 T N 1.932 116.516 114.554 0.050 0.000 2.708 15 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 15 T C 1.539 176.221 174.700 -0.031 0.000 1.037 15 T CA 1.503 63.595 62.100 -0.014 0.000 1.146 15 T CB -0.135 68.730 68.868 -0.005 0.000 0.865 15 T HN 0.725 nan 8.240 nan 0.000 0.435 16 D N 1.434 121.824 120.400 -0.016 0.000 2.265 16 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 16 D C 1.855 178.125 176.300 -0.050 0.000 0.977 16 D CA 0.767 54.745 54.000 -0.037 0.000 0.871 16 D CB -0.568 40.205 40.800 -0.045 0.000 0.925 16 D HN 0.438 nan 8.370 nan 0.000 0.485 17 I N -0.133 120.404 120.570 -0.055 0.000 2.296 17 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 17 I C 2.817 178.837 176.117 -0.161 0.000 1.087 17 I CA 0.546 61.781 61.300 -0.107 0.000 1.393 17 I CB -0.473 37.420 38.000 -0.178 0.000 1.093 17 I HN 0.003 nan 8.210 nan 0.000 0.421 18 Q N 1.116 120.806 119.800 -0.185 0.000 2.135 18 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 18 Q C 1.715 177.632 176.000 -0.139 0.000 0.981 18 Q CA 1.875 57.570 55.803 -0.180 0.000 0.856 18 Q CB 0.079 28.724 28.738 -0.155 0.000 0.902 18 Q HN 0.432 nan 8.270 nan 0.000 0.425 19 D N -0.593 119.746 120.400 -0.102 0.000 2.117 19 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 19 D C 1.846 178.090 176.300 -0.093 0.000 0.987 19 D CA 1.760 55.710 54.000 -0.084 0.000 0.829 19 D CB -0.333 40.433 40.800 -0.057 0.000 0.961 19 D HN 0.288 nan 8.370 nan 0.000 0.460 20 T N 1.726 116.229 114.554 -0.086 0.000 2.652 20 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 20 T C 2.256 176.901 174.700 -0.090 0.000 1.039 20 T CA 0.653 62.709 62.100 -0.075 0.000 1.153 20 T CB -0.439 68.394 68.868 -0.058 0.000 0.863 20 T HN 0.139 nan 8.240 nan 0.000 0.428 21 L N 0.631 121.785 121.223 -0.115 0.000 2.079 21 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 21 L C 2.748 179.480 176.870 -0.230 0.000 1.081 21 L CA 1.500 56.259 54.840 -0.136 0.000 0.752 21 L CB -0.589 41.383 42.059 -0.145 0.000 0.896 21 L HN 0.396 nan 8.230 nan 0.000 0.433 22 E N -0.362 119.673 120.200 -0.276 0.000 2.107 22 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 22 E C 2.283 178.747 176.600 -0.227 0.000 0.982 22 E CA 0.981 57.114 56.400 -0.445 0.000 0.809 22 E CB -0.034 29.500 29.700 -0.276 0.000 0.756 22 E HN 0.510 nan 8.360 nan 0.000 0.459 23 M N 0.277 119.812 119.600 -0.109 0.000 2.374 23 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 23 M C 1.435 177.731 176.300 -0.007 0.000 1.067 23 M CA 0.952 56.229 55.300 -0.040 0.000 1.103 23 M CB 0.122 32.698 32.600 -0.040 0.000 1.402 23 M HN 0.059 nan 8.290 nan 0.000 0.444 24 L N 0.780 121.990 121.223 -0.023 0.000 2.688 24 L HA 0.108 4.448 4.340 -0.000 0.000 0.234 24 L C 0.156 177.029 176.870 0.005 0.000 1.192 24 L CA -0.242 54.618 54.840 0.033 0.000 0.984 24 L CB -0.656 41.424 42.059 0.035 0.000 1.232 24 L HN 0.422 nan 8.230 nan 0.000 0.465 25 N N 0.951 119.642 118.700 -0.015 0.000 2.713 25 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 25 N C 0.124 175.654 175.510 0.034 0.000 1.117 25 N CA 1.225 54.308 53.050 0.055 0.000 0.770 25 N CB -1.290 37.259 38.487 0.103 0.000 1.137 25 N HN 0.572 nan 8.380 nan 0.000 0.566 26 I N -1.895 118.591 120.570 -0.139 0.000 2.339 26 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 26 I C 0.322 176.270 176.117 -0.282 0.000 0.994 26 I CA -0.537 60.742 61.300 -0.035 0.000 1.191 26 I CB 1.023 39.032 38.000 0.014 0.000 1.343 26 I HN -0.092 nan 8.210 nan 0.000 0.458 27 H N 4.533 123.547 119.070 -0.093 0.000 2.923 27 H HA 0.449 5.005 4.556 -0.000 0.000 0.268 27 H C -0.752 174.186 175.328 -0.650 0.000 1.148 27 H CA -0.224 55.620 56.048 -0.340 0.000 1.146 27 H CB 0.201 29.719 29.762 -0.407 0.000 1.607 27 H HN 0.581 nan 8.280 nan 0.000 0.566 28 H N -0.865 118.100 119.070 -0.175 0.000 3.016 28 H HA 0.233 4.789 4.556 -0.000 0.000 0.362 28 H C -0.440 174.728 175.328 -0.266 0.000 1.233 28 H CA -0.907 54.926 56.048 -0.358 0.000 1.124 28 H CB 1.543 30.814 29.762 -0.818 0.000 1.850 28 H HN -0.116 nan 8.280 nan 0.000 0.549 29 V N 2.589 122.496 119.914 -0.012 0.000 2.872 29 V HA -0.084 4.036 4.120 -0.000 0.000 0.307 29 V C 0.765 176.883 176.094 0.040 0.000 1.072 29 V CA 0.434 62.747 62.300 0.022 0.000 1.148 29 V CB 0.196 32.038 31.823 0.032 0.000 0.954 29 V HN 0.902 nan 8.190 nan 0.000 0.490 30 N N 0.601 119.361 118.700 0.100 0.000 2.965 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.232 30 N C 0.206 175.863 175.510 0.244 0.000 0.913 30 N CA 1.181 54.315 53.050 0.140 0.000 0.981 30 N CB -1.383 37.165 38.487 0.101 0.000 1.077 30 N HN 0.905 nan 8.380 nan 0.000 0.589 31 H N -0.292 118.826 119.070 0.079 0.000 2.582 31 H HA 0.413 4.969 4.556 -0.000 0.000 0.345 31 H C 0.307 175.665 175.328 0.050 0.000 1.104 31 H CA 0.116 56.209 56.048 0.076 0.000 1.390 31 H CB 1.374 31.204 29.762 0.113 0.000 1.461 31 H HN 0.333 nan 8.280 nan 0.000 0.551 32 C N 3.281 122.643 119.300 0.104 0.000 2.707 32 C HA 0.652 5.112 4.460 -0.000 0.000 0.313 32 C C -0.055 174.947 174.990 0.019 0.000 1.209 32 C CA -0.150 58.901 59.018 0.055 0.000 1.635 32 C CB 1.598 29.357 27.740 0.033 0.000 2.206 32 C HN 0.864 nan 8.230 nan 0.000 0.485 33 T N 3.518 118.081 114.554 0.015 0.000 2.864 33 T HA 0.611 4.960 4.350 -0.000 0.000 0.299 33 T C -1.613 173.074 174.700 -0.022 0.000 1.166 33 T CA -0.484 61.612 62.100 -0.007 0.000 1.007 33 T CB 1.131 70.001 68.868 0.002 0.000 1.219 33 T HN 0.750 nan 8.240 nan 0.000 0.506 34 L N 3.009 124.202 121.223 -0.051 0.000 2.296 34 L HA 0.824 5.164 4.340 -0.000 0.000 0.286 34 L C -0.346 176.434 176.870 -0.149 0.000 1.023 34 L CA -1.138 53.657 54.840 -0.075 0.000 0.812 34 L CB 1.651 43.663 42.059 -0.078 0.000 1.223 34 L HN 0.426 nan 8.230 nan 0.000 0.421 35 V N 4.829 124.632 119.914 -0.186 0.000 2.588 35 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 35 V C -2.507 173.340 176.094 -0.412 0.000 1.042 35 V CA -2.113 59.945 62.300 -0.403 0.000 0.877 35 V CB 2.687 34.295 31.823 -0.358 0.000 0.996 35 V HN 0.490 nan 8.190 nan 0.000 0.425 36 P HA 0.231 nan 4.420 nan 0.000 0.272 36 P C -0.886 176.255 177.300 -0.265 0.000 1.223 36 P CA 0.033 62.921 63.100 -0.353 0.000 0.784 36 P CB 0.362 31.887 31.700 -0.291 0.000 0.923 37 E N 1.385 121.470 120.200 -0.192 0.000 1.924 37 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 37 E C -0.398 176.185 176.600 -0.028 0.000 1.088 37 E CA -0.043 56.272 56.400 -0.142 0.000 0.909 37 E CB 0.039 29.595 29.700 -0.240 0.000 1.112 37 E HN 0.414 nan 8.360 nan 0.000 0.425 38 T N 0.601 115.196 114.554 0.068 0.000 2.930 38 T HA 0.130 4.480 4.350 -0.000 0.000 0.290 38 T C 0.694 175.441 174.700 0.078 0.000 1.052 38 T CA -0.874 61.283 62.100 0.094 0.000 1.017 38 T CB 1.636 70.611 68.868 0.177 0.000 1.137 38 T HN 0.179 nan 8.240 nan 0.000 0.511 39 D N 1.107 121.532 120.400 0.041 0.000 2.097 39 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 39 D C 2.241 178.546 176.300 0.008 0.000 0.989 39 D CA 1.407 55.420 54.000 0.022 0.000 0.827 39 D CB -0.337 40.467 40.800 0.007 0.000 0.966 39 D HN 0.608 nan 8.370 nan 0.000 0.456 40 A N -0.030 122.777 122.820 -0.021 0.000 1.933 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 40 A C 2.057 179.563 177.584 -0.130 0.000 1.175 40 A CA 1.115 53.090 52.037 -0.102 0.000 0.628 40 A CB -0.918 17.977 19.000 -0.176 0.000 0.814 40 A HN 0.287 nan 8.150 nan 0.000 0.444 41 Y N -1.234 119.045 120.300 -0.036 0.000 2.365 41 Y HA -0.014 4.535 4.550 -0.000 0.000 0.293 41 Y C 2.678 178.544 175.900 -0.057 0.000 1.119 41 Y CA 1.161 59.233 58.100 -0.046 0.000 1.203 41 Y CB -0.034 38.399 38.460 -0.046 0.000 1.026 41 Y HN 0.201 nan 8.280 nan 0.000 0.549 42 R N -0.147 120.420 120.500 0.112 0.000 2.083 42 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 42 R C 2.469 178.773 176.300 0.007 0.000 1.137 42 R CA 1.401 57.529 56.100 0.046 0.000 0.951 42 R CB -0.772 29.557 30.300 0.048 0.000 0.851 42 R HN 0.427 nan 8.270 nan 0.000 0.434 43 G N 0.130 108.931 108.800 0.002 0.000 2.448 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 43 G C 1.358 176.244 174.900 -0.023 0.000 1.127 43 G CA 0.605 45.697 45.100 -0.013 0.000 0.766 43 G HN 0.224 nan 8.290 nan 0.000 0.552 44 M N 0.440 120.025 119.600 -0.025 0.000 2.160 44 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 44 M C 2.825 179.103 176.300 -0.035 0.000 1.073 44 M CA 1.277 56.561 55.300 -0.026 0.000 1.142 44 M CB -0.286 32.304 32.600 -0.016 0.000 1.358 44 M HN 0.200 nan 8.290 nan 0.000 0.422 45 V N -1.580 118.290 119.914 -0.073 0.000 2.626 45 V HA -0.044 4.076 4.120 -0.000 0.000 0.252 45 V C 2.270 178.265 176.094 -0.165 0.000 1.067 45 V CA 1.576 63.760 62.300 -0.194 0.000 1.081 45 V CB -1.525 30.024 31.823 -0.457 0.000 0.686 45 V HN 0.342 nan 8.190 nan 0.000 0.468 46 A N 0.602 123.370 122.820 -0.086 0.000 1.898 46 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 46 A C 2.400 180.002 177.584 0.031 0.000 1.181 46 A CA 2.102 54.132 52.037 -0.012 0.000 0.620 46 A CB -0.594 18.411 19.000 0.008 0.000 0.819 46 A HN 0.621 nan 8.150 nan 0.000 0.442 47 K N -0.581 119.832 120.400 0.021 0.000 2.148 47 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 47 K C 1.292 177.954 176.600 0.102 0.000 1.050 47 K CA 1.341 57.657 56.287 0.049 0.000 0.942 47 K CB -0.079 32.430 32.500 0.016 0.000 0.724 47 K HN 0.225 nan 8.250 nan 0.000 0.446 48 V N 2.080 122.044 119.914 0.082 0.000 3.649 48 V HA -0.106 4.014 4.120 -0.000 0.000 0.275 48 V C 1.803 178.034 176.094 0.228 0.000 1.281 48 V CA 0.509 62.899 62.300 0.150 0.000 1.143 48 V CB -0.361 31.497 31.823 0.059 0.000 0.892 48 V HN 0.472 nan 8.190 nan 0.000 0.441 49 N N 1.547 120.343 118.700 0.159 0.000 2.187 49 N HA -0.258 4.481 4.740 -0.000 0.000 0.194 49 N C 1.122 176.722 175.510 0.150 0.000 1.002 49 N CA 2.059 55.225 53.050 0.192 0.000 0.882 49 N CB -0.002 38.584 38.487 0.166 0.000 1.003 49 N HN 0.534 nan 8.380 nan 0.000 0.443 50 D N -1.386 119.055 120.400 0.069 0.000 2.339 50 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 50 D C 0.114 176.071 176.300 -0.572 0.000 1.050 50 D CA 0.265 54.103 54.000 -0.270 0.000 0.856 50 D CB 0.013 40.539 40.800 -0.457 0.000 0.922 50 D HN 0.364 nan 8.370 nan 0.000 0.518 51 F N 0.049 120.020 119.950 0.035 0.000 2.772 51 F HA 0.227 4.754 4.527 -0.000 0.000 0.316 51 F C 0.317 176.137 175.800 0.032 0.000 1.114 51 F CA -0.357 57.654 58.000 0.018 0.000 1.191 51 F CB 0.861 39.865 39.000 0.006 0.000 1.065 51 F HN -0.294 nan 8.300 nan 0.000 0.534 52 V N -0.132 119.901 119.914 0.198 0.000 3.156 52 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 52 V C -1.274 174.910 176.094 0.151 0.000 1.208 52 V CA -1.009 61.395 62.300 0.173 0.000 1.063 52 V CB 2.237 34.175 31.823 0.192 0.000 1.098 52 V HN -0.035 nan 8.190 nan 0.000 0.452 53 A N 2.215 125.099 122.820 0.106 0.000 2.359 53 A HA 0.938 5.258 4.320 -0.000 0.000 0.303 53 A C -1.221 176.340 177.584 -0.038 0.000 1.066 53 A CA -0.366 51.631 52.037 -0.067 0.000 0.730 53 A CB 1.139 20.018 19.000 -0.202 0.000 1.211 53 A HN 1.456 nan 8.150 nan 0.000 0.439 54 F N 0.302 120.091 119.950 -0.268 0.000 2.662 54 F HA 0.958 5.485 4.527 -0.000 0.000 0.312 54 F C 0.044 175.688 175.800 -0.260 0.000 1.113 54 F CA -0.300 57.566 58.000 -0.223 0.000 0.951 54 F CB 1.258 40.173 39.000 -0.141 0.000 1.344 54 F HN 1.309 nan 8.300 nan 0.000 0.462 55 G N 0.427 109.182 108.800 -0.074 0.000 2.322 55 G HA2 0.363 4.323 3.960 -0.000 0.000 0.295 55 G HA3 0.363 4.323 3.960 -0.000 0.000 0.295 55 G C -2.393 172.577 174.900 0.117 0.000 1.369 55 G CA -0.943 44.065 45.100 -0.152 0.000 0.821 55 G HN 1.029 nan 8.290 nan 0.000 0.536 56 E N 1.227 121.560 120.200 0.223 0.000 2.167 56 E HA 0.512 4.861 4.350 -0.000 0.000 0.284 56 E C -2.130 174.528 176.600 0.097 0.000 1.016 56 E CA -1.901 54.641 56.400 0.236 0.000 0.817 56 E CB 1.683 31.514 29.700 0.219 0.000 1.080 56 E HN 0.253 nan 8.360 nan 0.000 0.397 57 P HA 0.053 nan 4.420 nan 0.000 0.279 57 P C -0.713 176.605 177.300 0.030 0.000 1.252 57 P CA -0.534 62.586 63.100 0.034 0.000 0.811 57 P CB 1.349 33.062 31.700 0.021 0.000 1.035 58 S N 0.488 116.204 115.700 0.027 0.000 2.601 58 S HA 0.067 4.537 4.470 -0.000 0.000 0.271 58 S C 1.455 176.072 174.600 0.028 0.000 1.305 58 S CA -0.173 58.044 58.200 0.029 0.000 1.022 58 S CB 1.020 64.237 63.200 0.029 0.000 0.940 58 S HN 0.473 nan 8.310 nan 0.000 0.525 59 Q N 1.653 121.476 119.800 0.039 0.000 2.012 59 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 59 Q C 1.738 177.759 176.000 0.036 0.000 1.009 59 Q CA 2.823 58.655 55.803 0.049 0.000 0.866 59 Q CB -0.682 28.105 28.738 0.081 0.000 0.945 59 Q HN 0.913 nan 8.270 nan 0.000 0.414 60 E N -0.759 119.461 120.200 0.034 0.000 2.055 60 E HA -0.269 4.081 4.350 -0.000 0.000 0.209 60 E C 2.106 178.717 176.600 0.018 0.000 1.036 60 E CA 1.917 58.332 56.400 0.025 0.000 0.849 60 E CB -0.668 29.045 29.700 0.022 0.000 0.767 60 E HN 0.462 nan 8.360 nan 0.000 0.461 61 T N 1.948 116.512 114.554 0.016 0.000 2.685 61 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 61 T C 1.838 176.542 174.700 0.006 0.000 1.034 61 T CA 1.461 63.568 62.100 0.012 0.000 1.149 61 T CB -0.391 68.485 68.868 0.014 0.000 0.860 61 T HN 0.038 nan 8.240 nan 0.000 0.449 62 L N 1.305 122.531 121.223 0.006 0.000 1.989 62 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 62 L C 2.317 179.182 176.870 -0.007 0.000 1.071 62 L CA 1.833 56.670 54.840 -0.004 0.000 0.749 62 L CB -0.982 41.072 42.059 -0.009 0.000 0.890 62 L HN 0.289 nan 8.230 nan 0.000 0.431 63 E N -1.079 119.123 120.200 0.002 0.000 2.049 63 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 63 E C 1.904 178.504 176.600 -0.001 0.000 1.007 63 E CA 2.199 58.601 56.400 0.004 0.000 0.809 63 E CB -0.294 29.415 29.700 0.016 0.000 0.749 63 E HN 0.591 nan 8.360 nan 0.000 0.450 64 T N 0.776 115.330 114.554 0.001 0.000 2.665 64 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 64 T C 2.072 176.766 174.700 -0.011 0.000 1.035 64 T CA 1.391 63.490 62.100 -0.003 0.000 1.151 64 T CB -0.382 68.486 68.868 -0.000 0.000 0.862 64 T HN -0.023 nan 8.240 nan 0.000 0.438 65 V N 1.413 121.320 119.914 -0.012 0.000 2.261 65 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 65 V C 2.569 178.643 176.094 -0.034 0.000 1.047 65 V CA 1.467 63.756 62.300 -0.019 0.000 1.015 65 V CB -0.743 31.071 31.823 -0.015 0.000 0.642 65 V HN 0.430 nan 8.190 nan 0.000 0.446 66 L N -0.154 121.048 121.223 -0.036 0.000 2.021 66 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 66 L C 2.696 179.532 176.870 -0.057 0.000 1.074 66 L CA 1.930 56.739 54.840 -0.052 0.000 0.760 66 L CB -0.792 41.243 42.059 -0.041 0.000 0.889 66 L HN 0.425 nan 8.230 nan 0.000 0.433 67 A N -1.150 121.650 122.820 -0.034 0.000 1.841 67 A HA -0.238 4.082 4.320 -0.000 0.000 0.214 67 A C 2.406 179.965 177.584 -0.042 0.000 1.195 67 A CA 2.413 54.433 52.037 -0.029 0.000 0.611 67 A CB -0.981 18.013 19.000 -0.010 0.000 0.835 67 A HN 0.380 nan 8.150 nan 0.000 0.443 68 T N -1.460 113.072 114.554 -0.036 0.000 2.777 68 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 68 T C 1.487 176.156 174.700 -0.051 0.000 1.040 68 T CA 1.279 63.355 62.100 -0.039 0.000 1.141 68 T CB -0.148 68.702 68.868 -0.030 0.000 0.868 68 T HN 0.342 nan 8.240 nan 0.000 0.444 69 R N 0.560 121.026 120.500 -0.056 0.000 2.577 69 R HA 0.512 4.852 4.340 -0.000 0.000 0.344 69 R C 0.224 176.461 176.300 -0.104 0.000 1.037 69 R CA -0.146 55.913 56.100 -0.069 0.000 1.102 69 R CB 0.051 30.323 30.300 -0.048 0.000 1.313 69 R HN 0.355 nan 8.270 nan 0.000 0.561 70 A N 1.237 123.980 122.820 -0.128 0.000 2.304 70 A HA 0.503 4.823 4.320 -0.000 0.000 0.271 70 A C -0.205 177.234 177.584 -0.242 0.000 1.091 70 A CA -0.091 51.841 52.037 -0.176 0.000 0.812 70 A CB 0.834 19.722 19.000 -0.188 0.000 1.056 70 A HN 0.184 nan 8.150 nan 0.000 0.489 71 E N 0.545 120.582 120.200 -0.273 0.000 2.390 71 E HA 0.395 4.745 4.350 -0.000 0.000 0.277 71 E C -2.853 173.534 176.600 -0.355 0.000 0.939 71 E CA -1.893 54.324 56.400 -0.304 0.000 0.769 71 E CB 2.109 31.697 29.700 -0.186 0.000 1.251 71 E HN 0.389 nan 8.360 nan 0.000 0.450 72 P HA 0.029 nan 4.420 nan 0.000 0.272 72 P C 0.562 177.805 177.300 -0.095 0.000 1.240 72 P CA -0.420 62.531 63.100 -0.250 0.000 0.791 72 P CB 0.589 32.242 31.700 -0.078 0.000 0.978 73 L N -0.192 121.025 121.223 -0.011 0.000 2.349 73 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 73 L C 0.598 177.468 176.870 -0.001 0.000 1.130 73 L CA 2.005 56.846 54.840 0.003 0.000 0.791 73 L CB -0.780 41.300 42.059 0.035 0.000 0.918 73 L HN 0.446 nan 8.230 nan 0.000 0.444 74 E N -2.489 117.713 120.200 0.003 0.000 2.375 74 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 74 E C -0.311 176.293 176.600 0.006 0.000 0.972 74 E CA -0.239 56.164 56.400 0.005 0.000 0.782 74 E CB 1.663 31.375 29.700 0.019 0.000 1.229 74 E HN 0.002 nan 8.360 nan 0.000 0.439 75 G N 1.891 110.691 108.800 0.000 0.000 2.707 75 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 75 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 75 G C -0.123 174.766 174.900 -0.018 0.000 1.315 75 G CA -0.307 44.797 45.100 0.005 0.000 0.832 75 G HN 0.619 nan 8.290 nan 0.000 0.573 76 D N 0.483 120.879 120.400 -0.006 0.000 2.194 76 D HA 0.199 4.839 4.640 -0.000 0.000 0.204 76 D C 2.097 178.375 176.300 -0.037 0.000 0.964 76 D CA 1.419 55.407 54.000 -0.021 0.000 0.846 76 D CB -0.388 40.411 40.800 -0.002 0.000 0.962 76 D HN 1.349 nan 8.370 nan 0.000 0.490 77 A N 1.818 124.639 122.820 0.002 0.000 2.552 77 A HA -0.170 4.150 4.320 -0.000 0.000 0.275 77 A C -0.221 177.286 177.584 -0.128 0.000 0.917 77 A CA 0.508 52.559 52.037 0.024 0.000 1.021 77 A CB -0.095 19.011 19.000 0.178 0.000 0.774 77 A HN -0.016 nan 8.150 nan 0.000 0.426 78 D N 1.413 121.779 120.400 -0.057 0.000 2.350 78 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 78 D C 0.039 176.216 176.300 -0.205 0.000 1.119 78 D CA -0.028 53.905 54.000 -0.112 0.000 0.886 78 D CB 1.152 41.940 40.800 -0.020 0.000 1.195 78 D HN 0.225 nan 8.370 nan 0.000 0.437 79 V N 3.694 123.418 119.914 -0.316 0.000 2.299 79 V HA 0.149 4.269 4.120 -0.000 0.000 0.255 79 V C 0.023 176.104 176.094 -0.022 0.000 1.100 79 V CA -0.474 61.626 62.300 -0.333 0.000 0.938 79 V CB -0.181 31.353 31.823 -0.482 0.000 1.139 79 V HN 0.498 nan 8.190 nan 0.000 0.490 80 D N 1.450 121.934 120.400 0.141 0.000 2.506 80 D HA 0.280 4.920 4.640 -0.000 0.000 0.254 80 D C 0.796 177.210 176.300 0.189 0.000 1.089 80 D CA -0.838 53.239 54.000 0.129 0.000 1.050 80 D CB 0.774 41.640 40.800 0.109 0.000 1.221 80 D HN 0.078 nan 8.370 nan 0.000 0.589 81 D N -0.331 120.148 120.400 0.132 0.000 2.126 81 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 81 D C 1.504 177.896 176.300 0.153 0.000 1.001 81 D CA 1.596 55.675 54.000 0.131 0.000 0.841 81 D CB -0.032 40.821 40.800 0.087 0.000 0.949 81 D HN 0.737 nan 8.370 nan 0.000 0.446 82 E N -0.304 119.979 120.200 0.138 0.000 2.049 82 E HA -0.211 4.138 4.350 -0.000 0.000 0.198 82 E C 2.151 178.844 176.600 0.155 0.000 1.007 82 E CA 1.241 57.708 56.400 0.112 0.000 0.809 82 E CB -0.292 29.463 29.700 0.091 0.000 0.749 82 E HN 0.358 nan 8.360 nan 0.000 0.450 83 W N 0.649 122.006 121.300 0.094 0.000 2.315 83 W HA -0.298 4.362 4.660 -0.000 0.000 0.323 83 W C 2.173 178.807 176.519 0.192 0.000 1.233 83 W CA 2.222 59.678 57.345 0.185 0.000 1.267 83 W CB -0.543 29.002 29.460 0.141 0.000 1.160 83 W HN -0.030 nan 8.180 nan 0.000 0.474 84 V N 1.225 121.485 119.914 0.578 0.000 2.250 84 V HA -0.395 3.724 4.120 -0.000 0.000 0.250 84 V C 2.414 178.643 176.094 0.226 0.000 1.060 84 V CA 2.534 65.108 62.300 0.456 0.000 1.030 84 V CB -2.004 30.008 31.823 0.315 0.000 0.643 84 V HN 0.395 nan 8.190 nan 0.000 0.445 85 A N -0.333 122.568 122.820 0.135 0.000 1.877 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 85 A C 2.109 179.656 177.584 -0.061 0.000 1.186 85 A CA 1.851 53.916 52.037 0.047 0.000 0.620 85 A CB -0.488 18.533 19.000 0.034 0.000 0.822 85 A HN 0.667 nan 8.150 nan 0.000 0.443 86 E N -1.540 118.560 120.200 -0.166 0.000 2.482 86 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 86 E C 0.867 177.098 176.600 -0.615 0.000 1.047 86 E CA 0.514 56.696 56.400 -0.364 0.000 0.869 86 E CB -0.009 29.427 29.700 -0.442 0.000 0.836 86 E HN 0.718 nan 8.360 nan 0.000 0.520 87 H N -0.999 117.841 119.070 -0.385 0.000 3.400 87 H HA 0.204 4.760 4.556 -0.000 0.000 0.251 87 H C 0.477 175.694 175.328 -0.186 0.000 1.040 87 H CA 0.480 56.231 56.048 -0.495 0.000 1.175 87 H CB 1.168 30.115 29.762 -1.358 0.000 1.487 87 H HN -0.030 nan 8.280 nan 0.000 0.505 88 T N 0.294 114.896 114.554 0.080 0.000 2.905 88 T HA 0.135 4.485 4.350 -0.000 0.000 0.283 88 T C 0.655 175.412 174.700 0.095 0.000 1.031 88 T CA -0.673 61.541 62.100 0.190 0.000 1.002 88 T CB 1.695 70.793 68.868 0.383 0.000 1.200 88 T HN -0.020 nan 8.240 nan 0.000 0.560 89 D N -0.472 119.958 120.400 0.051 0.000 2.347 89 D HA 0.066 4.706 4.640 -0.000 0.000 0.215 89 D C 0.138 176.137 176.300 -0.503 0.000 0.976 89 D CA 0.974 54.812 54.000 -0.270 0.000 0.884 89 D CB -0.007 40.532 40.800 -0.436 0.000 0.915 89 D HN 0.418 nan 8.370 nan 0.000 0.526 90 Y N 0.720 121.058 120.300 0.062 0.000 2.518 90 Y HA 0.232 4.782 4.550 -0.000 0.000 0.332 90 Y C 1.550 177.479 175.900 0.049 0.000 1.276 90 Y CA -0.837 57.300 58.100 0.063 0.000 1.418 90 Y CB 0.675 39.187 38.460 0.087 0.000 1.527 90 Y HN -0.295 nan 8.280 nan 0.000 0.549 91 D N -0.904 119.607 120.400 0.186 0.000 2.422 91 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 91 D C -0.482 175.890 176.300 0.121 0.000 1.047 91 D CA 0.731 54.795 54.000 0.107 0.000 0.885 91 D CB 0.424 41.263 40.800 0.064 0.000 1.035 91 D HN 0.636 nan 8.370 nan 0.000 0.502 92 D N -0.725 119.767 120.400 0.154 0.000 2.639 92 D HA 0.129 4.769 4.640 -0.000 0.000 0.271 92 D C 1.088 177.464 176.300 0.128 0.000 1.254 92 D CA -0.708 53.369 54.000 0.127 0.000 0.810 92 D CB 0.912 41.764 40.800 0.087 0.000 1.351 92 D HN -0.205 nan 8.370 nan 0.000 0.427 93 I N 0.348 120.978 120.570 0.101 0.000 2.113 93 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 93 I C 2.252 178.398 176.117 0.048 0.000 1.057 93 I CA 1.887 63.228 61.300 0.068 0.000 1.314 93 I CB -0.394 37.636 38.000 0.050 0.000 1.022 93 I HN 0.352 nan 8.210 nan 0.000 0.408 94 S N 0.616 116.351 115.700 0.058 0.000 2.374 94 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 94 S C 2.091 176.743 174.600 0.087 0.000 1.037 94 S CA 1.477 59.714 58.200 0.062 0.000 1.024 94 S CB -0.869 62.363 63.200 0.053 0.000 0.861 94 S HN 0.699 nan 8.310 nan 0.000 0.456 95 G N 1.626 110.492 108.800 0.110 0.000 2.446 95 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.217 95 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.217 95 G C 1.371 176.278 174.900 0.012 0.000 1.168 95 G CA 1.037 46.251 45.100 0.191 0.000 0.771 95 G HN 0.408 nan 8.290 nan 0.000 0.551 96 L N 1.517 122.642 121.223 -0.162 0.000 1.976 96 L HA 0.152 4.492 4.340 -0.000 0.000 0.209 96 L C 3.146 179.830 176.870 -0.310 0.000 1.071 96 L CA 2.275 56.801 54.840 -0.523 0.000 0.746 96 L CB -1.149 40.772 42.059 -0.232 0.000 0.890 96 L HN 0.261 nan 8.230 nan 0.000 0.432 97 A N -0.692 122.061 122.820 -0.112 0.000 1.884 97 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 97 A C 2.347 179.909 177.584 -0.038 0.000 1.197 97 A CA 2.337 54.338 52.037 -0.060 0.000 0.637 97 A CB -1.507 17.492 19.000 -0.001 0.000 0.827 97 A HN 0.583 nan 8.150 nan 0.000 0.450 98 F N 0.961 120.859 119.950 -0.085 0.000 2.154 98 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 98 F C 2.488 178.254 175.800 -0.057 0.000 1.087 98 F CA 1.349 59.322 58.000 -0.045 0.000 1.274 98 F CB -0.454 38.546 39.000 -0.001 0.000 1.009 98 F HN 0.260 nan 8.300 nan 0.000 0.485 99 A N 0.382 123.133 122.820 -0.115 0.000 1.933 99 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 99 A C 2.315 179.771 177.584 -0.213 0.000 1.175 99 A CA 1.697 53.636 52.037 -0.164 0.000 0.628 99 A CB -1.032 17.802 19.000 -0.277 0.000 0.814 99 A HN 0.492 nan 8.150 nan 0.000 0.444 100 L N -0.778 120.316 121.223 -0.214 0.000 1.988 100 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 100 L C 2.619 179.378 176.870 -0.185 0.000 1.071 100 L CA 1.172 55.911 54.840 -0.169 0.000 0.744 100 L CB -0.671 41.304 42.059 -0.140 0.000 0.893 100 L HN 0.358 nan 8.230 nan 0.000 0.433 101 L N -0.073 121.027 121.223 -0.205 0.000 2.013 101 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 101 L C 2.623 179.330 176.870 -0.272 0.000 1.073 101 L CA 1.832 56.545 54.840 -0.211 0.000 0.753 101 L CB -0.614 41.327 42.059 -0.196 0.000 0.890 101 L HN 0.417 nan 8.230 nan 0.000 0.432 102 S N -1.120 114.329 115.700 -0.418 0.000 2.607 102 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 102 S C 0.510 174.981 174.600 -0.216 0.000 0.969 102 S CA -0.011 57.963 58.200 -0.377 0.000 0.927 102 S CB -0.450 62.389 63.200 -0.602 0.000 0.772 102 S HN 0.520 nan 8.310 nan 0.000 0.533 103 E N 0.109 120.198 120.200 -0.186 0.000 2.228 103 E HA -0.246 4.104 4.350 -0.000 0.000 0.213 103 E C 0.371 176.927 176.600 -0.074 0.000 1.282 103 E CA 0.699 57.025 56.400 -0.123 0.000 0.707 103 E CB -1.404 28.226 29.700 -0.117 0.000 1.150 103 E HN 0.623 nan 8.360 nan 0.000 0.362 104 E N -0.054 120.112 120.200 -0.057 0.000 2.415 104 E HA 0.097 4.447 4.350 -0.000 0.000 0.197 104 E C 0.372 177.002 176.600 0.051 0.000 1.007 104 E CA 1.133 57.541 56.400 0.012 0.000 0.890 104 E CB 0.861 30.595 29.700 0.057 0.000 0.891 104 E HN 0.262 nan 8.360 nan 0.000 0.496 105 T N -1.748 112.824 114.554 0.030 0.000 2.739 105 T HA 0.501 4.851 4.350 -0.000 0.000 0.303 105 T C -1.354 173.349 174.700 0.005 0.000 1.389 105 T CA -0.141 61.992 62.100 0.056 0.000 1.001 105 T CB 0.969 69.927 68.868 0.150 0.000 1.436 105 T HN 0.088 nan 8.240 nan 0.000 0.500 106 T N 0.063 114.630 114.554 0.022 0.000 2.887 106 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 106 T C 1.457 176.165 174.700 0.012 0.000 1.087 106 T CA -0.903 61.194 62.100 -0.004 0.000 1.009 106 T CB 0.969 69.837 68.868 0.000 0.000 1.203 106 T HN 0.469 nan 8.240 nan 0.000 0.518 107 L N 0.099 121.317 121.223 -0.008 0.000 2.127 107 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 107 L C 3.136 180.024 176.870 0.030 0.000 1.089 107 L CA 1.320 56.160 54.840 -0.000 0.000 0.757 107 L CB -0.501 41.542 42.059 -0.027 0.000 0.899 107 L HN 0.673 nan 8.230 nan 0.000 0.434 108 R N -0.078 120.442 120.500 0.033 0.000 2.057 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 108 R C 2.149 178.490 176.300 0.069 0.000 1.136 108 R CA 1.168 57.296 56.100 0.048 0.000 0.952 108 R CB -0.303 30.023 30.300 0.044 0.000 0.848 108 R HN 0.400 nan 8.270 nan 0.000 0.430 109 E N 0.633 120.874 120.200 0.069 0.000 2.187 109 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 109 E C 1.171 177.840 176.600 0.116 0.000 1.004 109 E CA 1.002 57.452 56.400 0.085 0.000 0.813 109 E CB 0.056 29.807 29.700 0.085 0.000 0.736 109 E HN 0.292 nan 8.360 nan 0.000 0.468 110 Q N -0.718 119.164 119.800 0.136 0.000 2.201 110 Q HA 0.145 4.485 4.340 -0.000 0.000 0.217 110 Q C 0.795 176.934 176.000 0.232 0.000 0.860 110 Q CA 0.443 56.365 55.803 0.197 0.000 0.984 110 Q CB 0.915 29.791 28.738 0.230 0.000 1.095 110 Q HN 0.380 nan 8.270 nan 0.000 0.477 111 G N 0.998 109.899 108.800 0.169 0.000 2.198 111 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 111 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 111 G C -0.073 174.926 174.900 0.164 0.000 1.025 111 G CA 0.214 45.421 45.100 0.178 0.000 0.769 111 G HN 0.332 nan 8.290 nan 0.000 0.507 112 L N 0.282 121.556 121.223 0.084 0.000 2.331 112 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 112 L C 1.094 177.945 176.870 -0.032 0.000 1.022 112 L CA -0.753 54.068 54.840 -0.031 0.000 0.812 112 L CB 1.883 43.900 42.059 -0.070 0.000 1.257 112 L HN 0.214 nan 8.230 nan 0.000 0.435 113 S N 2.300 117.959 115.700 -0.069 0.000 2.537 113 S HA 0.132 4.602 4.470 -0.000 0.000 0.286 113 S C -1.633 172.942 174.600 -0.041 0.000 1.299 113 S CA -0.958 57.213 58.200 -0.047 0.000 1.067 113 S CB 0.724 63.884 63.200 -0.067 0.000 0.864 113 S HN 0.385 nan 8.310 nan 0.000 0.494 114 P HA 0.045 nan 4.420 nan 0.000 0.234 114 P C -0.264 177.027 177.300 -0.015 0.000 1.162 114 P CA 0.794 63.891 63.100 -0.004 0.000 0.759 114 P CB -0.060 31.656 31.700 0.027 0.000 0.813 115 T N 0.474 115.007 114.554 -0.036 0.000 2.812 115 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 115 T C -0.228 174.392 174.700 -0.135 0.000 0.990 115 T CA -0.512 61.547 62.100 -0.069 0.000 0.960 115 T CB 1.152 69.985 68.868 -0.057 0.000 0.948 115 T HN -0.161 nan 8.240 nan 0.000 0.438 116 L N 3.991 125.141 121.223 -0.122 0.000 2.314 116 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 116 L C 0.662 177.435 176.870 -0.163 0.000 1.068 116 L CA -0.665 54.102 54.840 -0.122 0.000 0.894 116 L CB 0.229 42.247 42.059 -0.069 0.000 1.275 116 L HN 0.424 nan 8.230 nan 0.000 0.432 117 R N 4.035 124.370 120.500 -0.276 0.000 2.459 117 R HA 0.244 4.584 4.340 -0.000 0.000 0.301 117 R C -0.076 176.206 176.300 -0.031 0.000 1.286 117 R CA -0.153 55.765 56.100 -0.303 0.000 1.046 117 R CB -0.092 29.988 30.300 -0.368 0.000 1.071 117 R HN 0.543 nan 8.270 nan 0.000 0.512 118 L N 1.132 122.383 121.223 0.046 0.000 2.464 118 L HA 0.156 4.496 4.340 -0.000 0.000 0.224 118 L C 0.804 177.743 176.870 0.115 0.000 1.219 118 L CA -0.323 54.562 54.840 0.076 0.000 0.831 118 L CB -0.021 42.085 42.059 0.077 0.000 1.284 118 L HN 0.524 nan 8.230 nan 0.000 0.522 119 H N -0.572 118.513 119.070 0.025 0.000 2.567 119 H HA 0.375 4.931 4.556 -0.000 0.000 0.345 119 H C -2.491 172.849 175.328 0.020 0.000 1.169 119 H CA -1.934 54.125 56.048 0.018 0.000 1.227 119 H CB 1.866 31.630 29.762 0.004 0.000 1.607 119 H HN 0.177 nan 8.280 nan 0.000 0.534 120 P HA 0.039 nan 4.420 nan 0.000 0.268 120 P C -2.573 174.715 177.300 -0.019 0.000 1.205 120 P CA -0.900 62.071 63.100 -0.215 0.000 0.771 120 P CB 0.123 31.630 31.700 -0.321 0.000 0.858 121 P HA -0.050 nan 4.420 nan 0.000 0.261 121 P C -0.389 176.932 177.300 0.034 0.000 1.203 121 P CA 0.437 63.558 63.100 0.035 0.000 0.767 121 P CB 0.389 32.098 31.700 0.015 0.000 0.785 122 R N 2.930 123.478 120.500 0.079 0.000 2.421 122 R HA 0.311 4.651 4.340 -0.000 0.000 0.305 122 R C 1.406 177.724 176.300 0.029 0.000 1.039 122 R CA 0.318 56.454 56.100 0.061 0.000 1.003 122 R CB -0.606 29.725 30.300 0.051 0.000 0.959 122 R HN 0.804 nan 8.270 nan 0.000 0.427 123 G N 1.260 110.068 108.800 0.013 0.000 2.213 123 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 123 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 123 G C 0.532 175.427 174.900 -0.008 0.000 0.991 123 G CA 0.016 45.120 45.100 0.006 0.000 0.629 123 G HN 1.255 nan 8.290 nan 0.000 0.517 124 G N -0.394 108.385 108.800 -0.035 0.000 2.758 124 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 124 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 124 G C -0.135 174.743 174.900 -0.035 0.000 1.389 124 G CA 0.463 45.498 45.100 -0.108 0.000 0.845 124 G HN 2.087 nan 8.290 nan 0.000 0.572 125 H N -1.092 117.994 119.070 0.028 0.000 2.669 125 H HA 0.628 5.184 4.556 -0.000 0.000 0.318 125 H C -0.038 175.307 175.328 0.029 0.000 1.429 125 H CA -0.249 55.819 56.048 0.034 0.000 1.460 125 H CB 1.417 31.204 29.762 0.043 0.000 1.784 125 H HN 0.328 nan 8.280 nan 0.000 0.750 126 D N -0.088 120.448 120.400 0.228 0.000 2.338 126 D HA 0.175 4.815 4.640 -0.000 0.000 0.239 126 D C 0.770 177.114 176.300 0.072 0.000 1.095 126 D CA 1.144 55.208 54.000 0.105 0.000 0.888 126 D CB -0.188 40.629 40.800 0.027 0.000 0.899 126 D HN 0.814 nan 8.370 nan 0.000 0.525 127 G N 0.083 108.940 108.800 0.095 0.000 2.650 127 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 127 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 127 G C 0.089 174.874 174.900 -0.191 0.000 1.205 127 G CA -0.397 44.712 45.100 0.016 0.000 0.781 127 G HN 0.296 nan 8.290 nan 0.000 0.648 128 V N -2.376 117.464 119.914 -0.124 0.000 2.887 128 V HA 0.592 4.712 4.120 -0.000 0.000 0.370 128 V C 0.950 176.951 176.094 -0.156 0.000 1.322 128 V CA 0.437 62.641 62.300 -0.160 0.000 1.267 128 V CB 0.098 31.854 31.823 -0.113 0.000 1.344 128 V HN 0.716 nan 8.190 nan 0.000 0.573 129 K N -0.449 119.841 120.400 -0.184 0.000 2.481 129 K HA 0.386 4.706 4.320 -0.000 0.000 0.210 129 K C -0.234 175.937 176.600 -0.714 0.000 1.161 129 K CA -0.167 55.889 56.287 -0.385 0.000 1.023 129 K CB 0.687 32.972 32.500 -0.359 0.000 0.971 129 K HN 0.587 nan 8.250 nan 0.000 0.577 130 H N 0.167 119.183 119.070 -0.090 0.000 2.895 130 H HA 0.276 4.832 4.556 -0.000 0.000 0.373 130 H C -2.691 172.577 175.328 -0.101 0.000 1.174 130 H CA -1.914 54.083 56.048 -0.086 0.000 1.144 130 H CB 2.155 31.875 29.762 -0.070 0.000 1.793 130 H HN -0.130 nan 8.280 nan 0.000 0.551 131 P HA 0.047 nan 4.420 nan 0.000 0.289 131 P C 0.902 178.150 177.300 -0.086 0.000 1.299 131 P CA -0.380 62.691 63.100 -0.048 0.000 0.766 131 P CB 1.450 33.124 31.700 -0.044 0.000 1.226 132 V N 0.491 120.302 119.914 -0.171 0.000 2.307 132 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 132 V C 2.411 178.408 176.094 -0.161 0.000 1.045 132 V CA 1.996 64.147 62.300 -0.249 0.000 1.024 132 V CB -1.373 30.191 31.823 -0.431 0.000 0.651 132 V HN 0.546 nan 8.190 nan 0.000 0.449 133 K N -0.071 120.253 120.400 -0.126 0.000 2.442 133 K HA -0.181 4.139 4.320 -0.000 0.000 0.199 133 K C 1.590 178.146 176.600 -0.073 0.000 1.044 133 K CA 1.195 57.428 56.287 -0.090 0.000 0.941 133 K CB -0.105 32.355 32.500 -0.067 0.000 0.759 133 K HN 0.538 nan 8.250 nan 0.000 0.472 134 E N -0.802 119.358 120.200 -0.067 0.000 2.501 134 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 134 E C 0.523 177.066 176.600 -0.094 0.000 1.016 134 E CA 0.063 56.423 56.400 -0.067 0.000 0.920 134 E CB 0.790 30.481 29.700 -0.015 0.000 1.023 134 E HN 0.427 nan 8.360 nan 0.000 0.474 135 G N 0.636 109.385 108.800 -0.086 0.000 2.176 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 135 G C 0.542 175.409 174.900 -0.055 0.000 0.979 135 G CA -0.097 44.955 45.100 -0.081 0.000 0.641 135 G HN 0.471 nan 8.290 nan 0.000 0.530 136 G N -1.124 107.657 108.800 -0.032 0.000 2.525 136 G HA2 0.513 4.473 3.960 -0.000 0.000 0.287 136 G HA3 0.513 4.473 3.960 -0.000 0.000 0.287 136 G C 0.395 175.246 174.900 -0.081 0.000 1.350 136 G CA 0.522 45.615 45.100 -0.012 0.000 1.039 136 G HN 0.460 nan 8.290 nan 0.000 0.513 137 Q N -1.333 118.410 119.800 -0.095 0.000 2.172 137 Q HA 0.352 4.692 4.340 -0.000 0.000 0.217 137 Q C 0.133 176.151 176.000 0.029 0.000 0.832 137 Q CA -0.091 55.680 55.803 -0.054 0.000 1.010 137 Q CB -0.137 28.523 28.738 -0.129 0.000 1.133 137 Q HN 0.406 nan 8.270 nan 0.000 0.489 138 L N -0.729 120.476 121.223 -0.030 0.000 2.375 138 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 138 L C 0.885 177.771 176.870 0.027 0.000 1.058 138 L CA -0.263 54.580 54.840 0.005 0.000 0.803 138 L CB 1.128 43.142 42.059 -0.075 0.000 1.212 138 L HN 0.308 nan 8.230 nan 0.000 0.451 139 G N 1.001 109.838 108.800 0.061 0.000 2.632 139 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 139 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 139 G C -0.619 174.069 174.900 -0.354 0.000 1.341 139 G CA -0.327 44.774 45.100 0.002 0.000 0.880 139 G HN 0.751 nan 8.290 nan 0.000 0.566 140 K N 0.318 120.300 120.400 -0.697 0.000 2.295 140 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 140 K C 0.376 176.761 176.600 -0.358 0.000 1.011 140 K CA -0.129 55.454 56.287 -1.174 0.000 0.953 140 K CB 0.120 32.226 32.500 -0.657 0.000 0.956 140 K HN 0.650 nan 8.250 nan 0.000 0.477 141 H N 0.618 119.346 119.070 -0.570 0.000 2.864 141 H HA 0.167 4.723 4.556 -0.000 0.000 0.354 141 H C -0.877 174.338 175.328 -0.189 0.000 1.208 141 H CA -1.194 54.679 56.048 -0.292 0.000 1.191 141 H CB 1.589 31.219 29.762 -0.221 0.000 1.889 141 H HN 0.606 nan 8.280 nan 0.000 0.574 142 D N -0.003 120.407 120.400 0.018 0.000 2.313 142 D HA 0.050 4.690 4.640 -0.000 0.000 0.247 142 D C 0.782 177.099 176.300 0.027 0.000 1.094 142 D CA 0.043 54.044 54.000 0.003 0.000 0.925 142 D CB 1.609 42.403 40.800 -0.009 0.000 1.188 142 D HN 0.444 nan 8.370 nan 0.000 0.430 143 T N 0.913 115.484 114.554 0.028 0.000 2.849 143 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 143 T C 1.533 176.251 174.700 0.030 0.000 1.066 143 T CA 1.288 63.409 62.100 0.035 0.000 1.130 143 T CB 0.056 68.947 68.868 0.038 0.000 0.864 143 T HN 0.522 nan 8.240 nan 0.000 0.481 144 E N 0.322 120.538 120.200 0.026 0.000 2.170 144 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 144 E C 2.391 179.011 176.600 0.033 0.000 0.981 144 E CA 0.747 57.161 56.400 0.024 0.000 0.830 144 E CB -0.314 29.395 29.700 0.015 0.000 0.775 144 E HN 0.472 nan 8.360 nan 0.000 0.470 145 G N 1.391 110.217 108.800 0.043 0.000 2.403 145 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 145 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 145 G C 1.550 176.536 174.900 0.144 0.000 1.154 145 G CA 0.195 45.345 45.100 0.084 0.000 0.784 145 G HN 0.223 nan 8.290 nan 0.000 0.538 146 I N 1.405 122.025 120.570 0.084 0.000 2.353 146 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 146 I C 2.053 178.174 176.117 0.006 0.000 1.119 146 I CA 1.089 62.384 61.300 -0.008 0.000 1.417 146 I CB -0.521 37.452 38.000 -0.045 0.000 1.078 146 I HN 0.068 nan 8.210 nan 0.000 0.421 147 D N 0.986 121.400 120.400 0.023 0.000 2.104 147 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 147 D C 1.800 178.116 176.300 0.027 0.000 0.994 147 D CA 1.313 55.326 54.000 0.022 0.000 0.830 147 D CB -0.203 40.610 40.800 0.023 0.000 0.959 147 D HN 0.307 nan 8.370 nan 0.000 0.452 148 D N -0.021 120.401 120.400 0.037 0.000 2.123 148 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 148 D C 2.157 178.486 176.300 0.049 0.000 0.992 148 D CA 0.476 54.501 54.000 0.041 0.000 0.833 148 D CB -0.297 40.530 40.800 0.045 0.000 0.954 148 D HN 0.154 nan 8.370 nan 0.000 0.455 149 L N 0.920 122.177 121.223 0.057 0.000 1.988 149 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 149 L C 2.378 179.273 176.870 0.041 0.000 1.071 149 L CA 1.349 56.225 54.840 0.059 0.000 0.744 149 L CB -0.797 41.286 42.059 0.041 0.000 0.893 149 L HN -0.033 nan 8.230 nan 0.000 0.433 150 L N -0.495 120.740 121.223 0.020 0.000 1.997 150 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 150 L C 2.577 179.463 176.870 0.027 0.000 1.074 150 L CA 1.962 56.813 54.840 0.019 0.000 0.763 150 L CB -0.740 41.323 42.059 0.007 0.000 0.890 150 L HN 0.381 nan 8.230 nan 0.000 0.434 151 E N -0.250 119.964 120.200 0.024 0.000 2.118 151 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 151 E C 2.177 178.793 176.600 0.027 0.000 0.992 151 E CA 1.229 57.641 56.400 0.021 0.000 0.804 151 E CB -0.147 29.564 29.700 0.018 0.000 0.741 151 E HN 0.515 nan 8.360 nan 0.000 0.458 152 A N 0.155 122.998 122.820 0.038 0.000 2.119 152 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 152 A C 1.806 179.432 177.584 0.071 0.000 1.153 152 A CA 0.833 52.898 52.037 0.047 0.000 0.692 152 A CB -0.090 18.941 19.000 0.051 0.000 0.799 152 A HN 0.163 nan 8.150 nan 0.000 0.458 153 M N -0.105 119.539 119.600 0.073 0.000 2.419 153 M HA 0.117 4.597 4.480 -0.000 0.000 0.252 153 M C 1.102 177.460 176.300 0.096 0.000 1.143 153 M CA -0.206 55.158 55.300 0.108 0.000 0.985 153 M CB -0.032 32.620 32.600 0.087 0.000 1.489 153 M HN 0.416 nan 8.290 nan 0.000 0.484 154 R N 0.000 120.528 120.500 0.047 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.108 56.100 0.014 0.000 0.921 154 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535