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 1lop_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTFHTNHGD IVIKTFDDKA PETVKNFLDY CREGFYNNTI FHRVINGFMI DATA SEQUENCE QGGGFEPGMK QKATKEPIKN EANNGLKNTR GTLAMARTQA PHSATAQFFI DATA SEQUENCE NVVDNDFLNF SGESLQGWGY CVFAEVVDGM DEVDKIKGVA TGRSGMHQDV DATA SEQUENCE PKEDVIIESV TVSE 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 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 V N 3.929 123.766 119.914 -0.129 0.000 2.588 2 V HA 0.708 nan 4.120 nan 0.000 0.304 2 V C -1.905 174.025 176.094 -0.273 0.000 1.042 2 V CA -1.092 61.106 62.300 -0.170 0.000 0.877 2 V CB 2.908 34.627 31.823 -0.174 0.000 0.996 2 V HN 0.865 8.958 8.190 -0.161 0.000 0.425 3 T N 8.809 123.225 114.554 -0.231 0.000 2.770 3 T HA 0.693 nan 4.350 nan 0.000 0.283 3 T C -1.005 173.517 174.700 -0.297 0.000 0.988 3 T CA -1.154 60.754 62.100 -0.320 0.000 0.957 3 T CB 0.968 69.632 68.868 -0.340 0.000 0.930 3 T HN 0.701 8.860 8.240 -0.134 0.000 0.443 4 F N 6.134 125.956 119.950 -0.214 0.000 2.404 4 F HA 0.261 nan 4.527 nan 0.000 0.359 4 F C -0.306 175.396 175.800 -0.162 0.000 1.134 4 F CA -2.702 55.230 58.000 -0.114 0.000 1.160 4 F CB -0.557 38.468 39.000 0.041 0.000 1.186 4 F HN 0.808 8.925 8.300 -0.305 0.000 0.526 5 H N 6.694 125.928 119.070 0.273 0.000 2.872 5 H HA 0.321 nan 4.556 nan 0.000 0.273 5 H C -0.437 174.995 175.328 0.174 0.000 1.205 5 H CA -0.284 55.871 56.048 0.178 0.000 1.342 5 H CB -1.284 28.553 29.762 0.125 0.000 1.469 5 H HN 0.477 8.890 8.280 0.221 0.000 0.487 6 T N 1.653 116.362 114.554 0.259 0.000 2.936 6 T HA 0.396 nan 4.350 nan 0.000 0.282 6 T C 1.592 176.415 174.700 0.206 0.000 1.003 6 T CA -2.516 59.728 62.100 0.240 0.000 1.005 6 T CB 2.087 71.121 68.868 0.276 0.000 1.097 6 T HN 0.205 8.493 8.240 0.238 0.095 0.532 7 N N 2.017 120.838 118.700 0.202 0.000 2.571 7 N HA -0.093 nan 4.740 nan 0.000 0.189 7 N C 0.318 175.834 175.510 0.009 0.000 1.154 7 N CA 1.697 54.812 53.050 0.110 0.000 0.907 7 N CB -0.578 37.961 38.487 0.086 0.000 0.977 7 N HN 0.443 8.957 8.380 0.223 0.000 0.449 8 H N -1.524 117.585 119.070 0.064 0.000 2.784 8 H HA 0.302 nan 4.556 nan 0.000 0.273 8 H C -1.506 173.848 175.328 0.044 0.000 1.112 8 H CA -0.147 55.925 56.048 0.041 0.000 1.162 8 H CB 0.623 30.396 29.762 0.018 0.000 1.586 8 H HN -0.469 7.926 8.280 0.336 0.086 0.548 9 G N -1.957 106.938 108.800 0.158 0.000 2.381 9 G HA2 -0.289 nan 3.960 nan 0.000 0.672 9 G HA3 -0.289 nan 3.960 nan 0.000 0.672 9 G C -2.636 172.348 174.900 0.141 0.000 1.324 9 G CA -0.796 44.379 45.100 0.126 0.000 0.975 9 G HN -0.529 7.690 8.290 0.165 0.170 0.593 10 D N 0.379 120.847 120.400 0.114 0.000 2.264 10 D HA 0.470 nan 4.640 nan 0.000 0.250 10 D C -0.559 175.766 176.300 0.042 0.000 1.113 10 D CA 0.134 54.181 54.000 0.079 0.000 0.871 10 D CB 0.704 41.548 40.800 0.074 0.000 1.167 10 D HN 0.052 8.482 8.370 0.100 0.000 0.447 11 I N 4.262 124.857 120.570 0.041 0.000 2.355 11 I HA 0.205 nan 4.170 nan 0.000 0.288 11 I C -1.279 174.768 176.117 -0.116 0.000 0.999 11 I CA -0.845 60.461 61.300 0.011 0.000 1.163 11 I CB 2.071 40.151 38.000 0.135 0.000 1.316 11 I HN 0.576 8.830 8.210 0.073 0.000 0.454 12 V N 7.843 127.680 119.914 -0.128 0.000 2.394 12 V HA 0.622 nan 4.120 nan 0.000 0.282 12 V C -1.326 174.641 176.094 -0.213 0.000 1.031 12 V CA -1.097 61.097 62.300 -0.175 0.000 0.881 12 V CB 0.555 32.311 31.823 -0.111 0.000 0.982 12 V HN 0.715 8.853 8.190 -0.086 0.000 0.451 13 I N 7.584 127.982 120.570 -0.287 0.000 2.509 13 I HA 0.558 nan 4.170 nan 0.000 0.293 13 I C -2.090 173.861 176.117 -0.277 0.000 1.020 13 I CA -1.121 59.985 61.300 -0.325 0.000 1.088 13 I CB 3.849 41.569 38.000 -0.467 0.000 1.267 13 I HN 1.107 9.134 8.210 -0.306 0.000 0.430 14 K N 6.859 127.067 120.400 -0.319 0.000 2.235 14 K HA 0.548 nan 4.320 nan 0.000 0.266 14 K C -1.716 174.584 176.600 -0.500 0.000 0.980 14 K CA -1.899 54.194 56.287 -0.323 0.000 0.849 14 K CB 3.151 35.481 32.500 -0.284 0.000 1.098 14 K HN 0.733 8.774 8.250 -0.350 0.000 0.445 15 T N 0.616 114.965 114.554 -0.342 0.000 2.909 15 T HA 0.447 nan 4.350 nan 0.000 0.286 15 T C 0.501 175.008 174.700 -0.322 0.000 1.002 15 T CA -1.733 60.167 62.100 -0.334 0.000 1.074 15 T CB 0.547 69.402 68.868 -0.020 0.000 0.984 15 T HN 0.366 8.482 8.240 -0.207 0.000 0.495 16 F N 3.462 123.414 119.950 0.003 0.000 2.509 16 F HA 0.306 nan 4.527 nan 0.000 0.344 16 F C -0.195 175.631 175.800 0.042 0.000 1.197 16 F CA -3.197 54.809 58.000 0.010 0.000 1.294 16 F CB -1.865 37.131 39.000 -0.007 0.000 1.643 16 F HN 0.765 8.811 8.300 -0.241 0.109 0.596 17 D N 2.362 122.869 120.400 0.177 0.000 2.133 17 D HA -0.321 nan 4.640 nan 0.000 0.195 17 D C 0.492 176.856 176.300 0.107 0.000 0.997 17 D CA 3.911 57.986 54.000 0.124 0.000 0.840 17 D CB -0.386 40.464 40.800 0.084 0.000 0.947 17 D HN -0.450 7.947 8.370 0.138 0.056 0.452 18 D N -3.409 117.055 120.400 0.105 0.000 2.144 18 D HA -0.214 nan 4.640 nan 0.000 0.200 18 D C 0.581 176.914 176.300 0.056 0.000 0.978 18 D CA 1.816 55.857 54.000 0.069 0.000 0.833 18 D CB -0.479 40.356 40.800 0.058 0.000 0.961 18 D HN 0.368 8.811 8.370 0.123 0.000 0.470 19 K N -1.054 119.393 120.400 0.077 0.000 2.211 19 K HA -0.047 nan 4.320 nan 0.000 0.201 19 K C 0.097 176.739 176.600 0.070 0.000 1.052 19 K CA 0.796 57.107 56.287 0.040 0.000 0.973 19 K CB 1.483 33.972 32.500 -0.019 0.000 0.766 19 K HN -0.632 7.600 8.250 0.132 0.097 0.466 20 A N -0.383 122.513 122.820 0.126 0.000 3.204 20 A HA 0.659 nan 4.320 nan 0.000 0.327 20 A C -2.890 174.752 177.584 0.097 0.000 0.998 20 A CA -2.831 49.279 52.037 0.121 0.000 0.891 20 A CB -0.193 18.924 19.000 0.195 0.000 1.061 20 A HN -0.129 8.122 8.150 0.167 0.000 0.478 21 P HA -0.250 nan 4.420 nan 0.000 0.214 21 P C 1.643 178.961 177.300 0.030 0.000 1.163 21 P CA 2.718 65.846 63.100 0.047 0.000 0.883 21 P CB 0.148 31.865 31.700 0.029 0.000 0.788 22 E N -3.019 117.188 120.200 0.012 0.000 2.106 22 E HA -0.257 nan 4.350 nan 0.000 0.192 22 E C 2.667 179.257 176.600 -0.017 0.000 0.984 22 E CA 2.708 59.102 56.400 -0.009 0.000 0.806 22 E CB -0.773 28.913 29.700 -0.023 0.000 0.750 22 E HN -0.361 8.281 8.360 0.013 -0.275 0.458 23 T N 3.883 118.426 114.554 -0.018 0.000 2.777 23 T HA -0.194 nan 4.350 nan 0.000 0.266 23 T C 2.287 176.932 174.700 -0.092 0.000 1.040 23 T CA 4.757 66.804 62.100 -0.090 0.000 1.141 23 T CB -0.315 68.489 68.868 -0.105 0.000 0.868 23 T HN -0.027 8.557 8.240 0.003 -0.342 0.444 24 V N 2.668 122.604 119.914 0.037 0.000 2.358 24 V HA -0.418 nan 4.120 nan 0.000 0.246 24 V C 1.282 177.455 176.094 0.131 0.000 1.047 24 V CA 4.796 67.186 62.300 0.150 0.000 1.035 24 V CB -0.963 30.965 31.823 0.176 0.000 0.658 24 V HN 0.234 8.461 8.190 0.062 0.000 0.452 25 K N -0.408 120.027 120.400 0.058 0.000 2.032 25 K HA -0.495 nan 4.320 nan 0.000 0.209 25 K C 1.840 178.433 176.600 -0.013 0.000 1.048 25 K CA 3.848 60.145 56.287 0.018 0.000 0.927 25 K CB -0.253 32.242 32.500 -0.008 0.000 0.712 25 K HN 0.013 8.292 8.250 0.047 0.000 0.441 26 N N -0.706 117.979 118.700 -0.025 0.000 2.061 26 N HA -0.344 nan 4.740 nan 0.000 0.193 26 N C 1.835 177.382 175.510 0.062 0.000 1.030 26 N CA 3.359 56.373 53.050 -0.059 0.000 0.856 26 N CB -0.080 38.392 38.487 -0.024 0.000 1.023 26 N HN -0.174 8.193 8.380 -0.022 0.000 0.424 27 F N 0.760 120.710 119.950 -0.000 0.000 2.102 27 F HA -0.293 nan 4.527 nan 0.000 0.298 27 F C 1.557 177.481 175.800 0.206 0.000 1.105 27 F CA 3.256 61.341 58.000 0.142 0.000 1.239 27 F CB 0.174 39.161 39.000 -0.023 0.000 0.991 27 F HN -0.158 8.249 8.300 0.177 0.000 0.474 28 L N -1.945 119.304 121.223 0.043 0.000 2.141 28 L HA -0.504 nan 4.340 nan 0.000 0.209 28 L C 1.930 178.747 176.870 -0.088 0.000 1.094 28 L CA 3.157 57.946 54.840 -0.085 0.000 0.763 28 L CB -0.765 41.301 42.059 0.011 0.000 0.908 28 L HN 0.443 8.788 8.230 0.191 0.000 0.437 29 D N 0.358 120.693 120.400 -0.107 0.000 2.117 29 D HA -0.275 nan 4.640 nan 0.000 0.197 29 D C 2.649 178.835 176.300 -0.191 0.000 0.987 29 D CA 3.766 57.660 54.000 -0.177 0.000 0.829 29 D CB -0.490 40.141 40.800 -0.281 0.000 0.961 29 D HN -0.036 8.281 8.370 -0.088 0.000 0.460 30 Y N -0.373 119.831 120.300 -0.160 0.000 2.181 30 Y HA -0.347 nan 4.550 nan 0.000 0.288 30 Y C 2.290 178.114 175.900 -0.126 0.000 1.146 30 Y CA 3.716 61.669 58.100 -0.245 0.000 1.164 30 Y CB -0.570 37.588 38.460 -0.503 0.000 0.982 30 Y HN -0.529 7.629 8.280 -0.204 0.000 0.515 31 C N -0.956 118.397 119.300 0.087 0.000 2.413 31 C HA -0.436 nan 4.460 nan 0.000 0.277 31 C C 2.679 177.707 174.990 0.064 0.000 1.228 31 C CA 4.238 63.320 59.018 0.107 0.000 1.731 31 C CB -1.750 25.933 27.740 -0.094 0.000 2.042 31 C HN 0.020 8.265 8.230 0.024 0.000 0.468 32 R N -0.622 119.882 120.500 0.007 0.000 2.120 32 R HA -0.267 nan 4.340 nan 0.000 0.234 32 R C 1.859 178.168 176.300 0.015 0.000 1.123 32 R CA 2.671 58.774 56.100 0.005 0.000 0.975 32 R CB -0.103 30.185 30.300 -0.021 0.000 0.866 32 R HN 0.456 8.710 8.270 -0.027 0.000 0.446 33 E N -3.589 116.622 120.200 0.019 0.000 2.489 33 E HA -0.002 nan 4.350 nan 0.000 0.193 33 E C 0.694 177.330 176.600 0.059 0.000 1.057 33 E CA -0.364 56.054 56.400 0.031 0.000 0.866 33 E CB -0.337 29.373 29.700 0.018 0.000 0.916 33 E HN -0.539 7.825 8.360 0.007 0.000 0.500 34 G N -1.086 107.759 108.800 0.075 0.000 2.136 34 G HA2 -0.304 nan 3.960 nan 0.000 0.242 34 G HA3 -0.304 nan 3.960 nan 0.000 0.242 34 G C 0.187 175.113 174.900 0.044 0.000 0.989 34 G CA 0.346 45.485 45.100 0.065 0.000 0.682 34 G HN -0.280 7.986 8.290 0.079 0.071 0.522 35 F N 2.725 122.626 119.950 -0.082 0.000 2.134 35 F HA -0.286 nan 4.527 nan 0.000 0.299 35 F C 0.063 175.712 175.800 -0.251 0.000 1.097 35 F CA 4.017 61.901 58.000 -0.194 0.000 1.264 35 F CB 0.587 39.437 39.000 -0.251 0.000 1.001 35 F HN -0.322 8.043 8.300 0.186 0.046 0.479 36 Y N -5.362 114.993 120.300 0.092 0.000 2.529 36 Y HA -0.149 nan 4.550 nan 0.000 0.290 36 Y C -0.728 175.125 175.900 -0.079 0.000 1.177 36 Y CA 0.146 58.234 58.100 -0.020 0.000 1.305 36 Y CB -1.094 37.422 38.460 0.094 0.000 1.047 36 Y HN -0.369 7.958 8.280 0.079 0.000 0.522 37 N N 0.478 119.211 118.700 0.055 0.000 2.483 37 N HA -0.203 nan 4.740 nan 0.000 0.264 37 N C -0.471 175.019 175.510 -0.034 0.000 1.197 37 N CA 0.720 53.790 53.050 0.034 0.000 0.927 37 N CB -0.301 38.205 38.487 0.032 0.000 1.065 37 N HN -0.936 7.281 8.380 0.021 0.175 0.461 38 N N 0.538 119.232 118.700 -0.010 0.000 2.780 38 N HA -0.428 nan 4.740 nan 0.000 0.248 38 N C -1.691 173.784 175.510 -0.059 0.000 1.102 38 N CA 1.578 54.612 53.050 -0.027 0.000 0.697 38 N CB -0.273 38.192 38.487 -0.038 0.000 1.028 38 N HN 0.470 8.864 8.380 0.023 0.000 0.554 39 T N -1.505 113.013 114.554 -0.059 0.000 2.888 39 T HA 0.518 nan 4.350 nan 0.000 0.284 39 T C -1.459 173.199 174.700 -0.071 0.000 1.017 39 T CA -1.188 60.863 62.100 -0.081 0.000 1.022 39 T CB 2.236 71.055 68.868 -0.082 0.000 1.013 39 T HN -0.885 7.306 8.240 -0.035 0.028 0.465 40 I N -0.041 120.501 120.570 -0.045 0.000 2.822 40 I HA 0.953 nan 4.170 nan 0.000 0.312 40 I C -0.811 175.237 176.117 -0.115 0.000 1.011 40 I CA -2.827 58.459 61.300 -0.023 0.000 1.105 40 I CB 2.247 40.274 38.000 0.045 0.000 1.291 40 I HN 0.599 8.801 8.210 -0.014 0.000 0.474 41 F N 1.483 121.423 119.950 -0.017 0.000 2.462 41 F HA 0.090 nan 4.527 nan 0.000 0.354 41 F C -0.161 175.584 175.800 -0.092 0.000 1.192 41 F CA 0.263 58.212 58.000 -0.085 0.000 1.173 41 F CB -0.908 38.024 39.000 -0.114 0.000 1.402 41 F HN 0.127 8.557 8.300 0.217 0.000 0.595 42 H N 1.652 120.696 119.070 -0.043 0.000 2.529 42 H HA -0.009 nan 4.556 nan 0.000 0.277 42 H C -0.597 174.650 175.328 -0.135 0.000 0.999 42 H CA 0.213 56.172 56.048 -0.150 0.000 1.256 42 H CB 0.597 30.157 29.762 -0.336 0.000 1.402 42 H HN -0.169 8.145 8.280 0.056 0.000 0.566 43 R N -0.170 120.079 120.500 -0.418 0.000 2.500 43 R HA 0.237 nan 4.340 nan 0.000 0.299 43 R C -2.518 173.671 176.300 -0.184 0.000 1.038 43 R CA -0.518 55.410 56.100 -0.287 0.000 0.903 43 R CB 2.408 32.474 30.300 -0.390 0.000 1.177 43 R HN -0.748 7.211 8.270 -0.442 0.047 0.455 44 V N 8.234 128.081 119.914 -0.112 0.000 2.443 44 V HA 0.678 nan 4.120 nan 0.000 0.293 44 V C -1.064 174.997 176.094 -0.057 0.000 1.021 44 V CA -0.701 61.542 62.300 -0.095 0.000 0.848 44 V CB 1.852 33.622 31.823 -0.088 0.000 0.998 44 V HN 0.711 8.847 8.190 -0.089 0.000 0.424 45 I N 9.192 129.735 120.570 -0.046 0.000 2.495 45 I HA 0.172 nan 4.170 nan 0.000 0.277 45 I C -1.524 174.630 176.117 0.062 0.000 1.045 45 I CA -1.221 60.104 61.300 0.041 0.000 1.135 45 I CB 2.275 40.373 38.000 0.163 0.000 1.241 45 I HN 0.512 8.666 8.210 -0.094 0.000 0.469 46 N N 8.934 127.655 118.700 0.036 0.000 2.412 46 N HA -0.231 nan 4.740 nan 0.000 0.254 46 N C 1.035 176.593 175.510 0.080 0.000 1.232 46 N CA 1.915 54.987 53.050 0.037 0.000 0.880 46 N CB 0.345 38.840 38.487 0.015 0.000 1.076 46 N HN 0.439 8.831 8.380 0.020 0.000 0.458 47 G N 2.484 111.335 108.800 0.084 0.000 2.162 47 G HA2 -0.348 nan 3.960 nan 0.000 0.260 47 G HA3 -0.348 nan 3.960 nan 0.000 0.260 47 G C -1.906 173.127 174.900 0.221 0.000 0.976 47 G CA 0.352 45.519 45.100 0.112 0.000 0.655 47 G HN 0.487 8.812 8.290 0.058 0.000 0.533 48 F N 0.282 120.250 119.950 0.031 0.000 1.885 48 F HA 0.563 nan 4.527 nan 0.000 0.228 48 F C -2.500 173.321 175.800 0.036 0.000 1.217 48 F CA -0.226 57.807 58.000 0.055 0.000 1.307 48 F CB 1.842 40.863 39.000 0.035 0.000 1.822 48 F HN -0.375 7.986 8.300 0.219 0.070 0.336 49 M N -5.904 113.563 119.600 -0.222 0.000 2.895 49 M HA 0.512 nan 4.480 nan 0.000 0.271 49 M C -2.890 173.274 176.300 -0.227 0.000 1.174 49 M CA -0.616 54.509 55.300 -0.292 0.000 0.816 49 M CB 3.542 35.809 32.600 -0.556 0.000 1.647 49 M HN -0.230 7.989 8.290 -0.119 0.000 0.506 50 I N -5.945 114.556 120.570 -0.115 0.000 2.509 50 I HA 0.827 nan 4.170 nan 0.000 0.293 50 I C -2.378 173.774 176.117 0.059 0.000 1.020 50 I CA -1.978 59.269 61.300 -0.088 0.000 1.088 50 I CB 2.750 40.631 38.000 -0.199 0.000 1.267 50 I HN 0.223 8.410 8.210 -0.039 0.000 0.430 51 Q N 5.188 124.987 119.800 -0.000 0.000 2.365 51 Q HA 0.868 nan 4.340 nan 0.000 0.269 51 Q C -1.631 174.196 176.000 -0.288 0.000 1.061 51 Q CA -1.905 53.823 55.803 -0.126 0.000 0.816 51 Q CB 4.635 33.209 28.738 -0.273 0.000 1.325 51 Q HN 0.830 9.058 8.270 -0.070 0.000 0.446 52 G N 0.799 109.210 108.800 -0.648 0.000 2.815 52 G HA2 0.688 nan 3.960 nan 0.000 0.305 52 G HA3 0.688 nan 3.960 nan 0.000 0.305 52 G C -1.852 172.668 174.900 -0.634 0.000 1.277 52 G CA -0.451 44.221 45.100 -0.713 0.000 0.795 52 G HN 0.492 8.254 8.290 -0.880 0.000 0.528 53 G N -2.399 106.209 108.800 -0.320 0.000 2.136 53 G HA2 -0.412 nan 3.960 nan 0.000 0.242 53 G HA3 -0.412 nan 3.960 nan 0.000 0.242 53 G C -0.710 174.345 174.900 0.258 0.000 0.989 53 G CA 1.151 46.386 45.100 0.225 0.000 0.682 53 G HN -0.164 7.900 8.290 -0.377 0.000 0.522 54 G N -2.938 105.898 108.800 0.059 0.000 2.692 54 G HA2 0.224 nan 3.960 nan 0.000 0.201 54 G HA3 0.224 nan 3.960 nan 0.000 0.201 54 G C -2.244 172.303 174.900 -0.588 0.000 1.063 54 G CA -0.691 44.276 45.100 -0.221 0.000 0.790 54 G HN 0.229 8.585 8.290 0.111 0.000 0.599 55 F N -1.258 118.559 119.950 -0.221 0.000 2.532 55 F HA 0.703 nan 4.527 nan 0.000 0.321 55 F C -1.699 173.996 175.800 -0.174 0.000 1.089 55 F CA -2.122 55.746 58.000 -0.220 0.000 0.926 55 F CB 3.104 41.925 39.000 -0.297 0.000 1.168 55 F HN -0.604 7.730 8.300 0.057 0.000 0.459 56 E N 1.805 122.010 120.200 0.010 0.000 2.314 56 E HA 0.348 nan 4.350 nan 0.000 0.262 56 E C -1.195 175.420 176.600 0.025 0.000 1.093 56 E CA -2.115 54.274 56.400 -0.019 0.000 0.908 56 E CB 0.129 29.794 29.700 -0.059 0.000 1.091 56 E HN 0.347 8.702 8.360 -0.007 0.000 0.425 57 P HA -0.241 nan 4.420 nan 0.000 0.222 57 P C 0.754 178.062 177.300 0.013 0.000 1.157 57 P CA 2.545 65.655 63.100 0.016 0.000 0.905 57 P CB 0.079 31.787 31.700 0.014 0.000 0.792 58 G N -4.818 103.992 108.800 0.017 0.000 3.474 58 G HA2 -0.022 nan 3.960 nan 0.000 0.269 58 G HA3 -0.022 nan 3.960 nan 0.000 0.269 58 G C -1.199 173.715 174.900 0.023 0.000 1.339 58 G CA -1.109 44.000 45.100 0.016 0.000 1.258 58 G HN -0.031 8.269 8.290 0.016 0.000 0.560 59 M N -2.654 116.954 119.600 0.013 0.000 2.253 59 M HA -0.509 nan 4.480 nan 0.000 0.199 59 M C -1.154 175.284 176.300 0.229 0.000 0.342 59 M CA 0.377 55.686 55.300 0.015 0.000 0.417 59 M CB -2.559 29.966 32.600 -0.126 0.000 1.338 59 M HN -0.619 7.576 8.290 -0.003 0.093 0.920 60 K N 0.651 121.164 120.400 0.188 0.000 2.285 60 K HA 0.152 nan 4.320 nan 0.000 0.286 60 K C -0.366 176.280 176.600 0.077 0.000 1.072 60 K CA -1.621 54.742 56.287 0.126 0.000 0.913 60 K CB -0.637 31.882 32.500 0.033 0.000 1.067 60 K HN -0.617 7.690 8.250 0.129 0.020 0.479 61 Q N 3.250 123.037 119.800 -0.021 0.000 2.304 61 Q HA 0.194 nan 4.340 nan 0.000 0.260 61 Q C -0.280 175.558 176.000 -0.268 0.000 0.965 61 Q CA -0.765 54.776 55.803 -0.436 0.000 0.898 61 Q CB -0.361 28.088 28.738 -0.482 0.000 1.196 61 Q HN 0.348 8.663 8.270 0.074 0.000 0.402 62 K N 4.099 124.315 120.400 -0.305 0.000 2.154 62 K HA 0.036 nan 4.320 nan 0.000 0.264 62 K C -0.585 176.009 176.600 -0.010 0.000 1.008 62 K CA -0.397 55.796 56.287 -0.157 0.000 0.937 62 K CB 0.863 33.180 32.500 -0.305 0.000 1.002 62 K HN 0.211 8.192 8.250 -0.449 0.000 0.469 63 A N 2.151 125.004 122.820 0.054 0.000 2.454 63 A HA 0.065 nan 4.320 nan 0.000 0.260 63 A C -0.116 177.557 177.584 0.148 0.000 1.106 63 A CA 0.057 52.139 52.037 0.074 0.000 0.780 63 A CB 0.477 19.509 19.000 0.054 0.000 1.044 63 A HN 0.145 8.315 8.150 0.033 0.000 0.498 64 T N -0.938 113.646 114.554 0.051 0.000 2.944 64 T HA 0.260 nan 4.350 nan 0.000 0.284 64 T C -0.131 174.592 174.700 0.037 0.000 1.010 64 T CA -1.281 60.821 62.100 0.003 0.000 1.025 64 T CB 1.463 70.285 68.868 -0.077 0.000 1.079 64 T HN -0.069 8.183 8.240 0.020 0.000 0.516 65 K N 0.435 120.876 120.400 0.069 0.000 2.273 65 K HA 0.134 nan 4.320 nan 0.000 0.240 65 K C -0.176 176.425 176.600 0.002 0.000 1.056 65 K CA -0.585 55.699 56.287 -0.006 0.000 0.910 65 K CB 0.641 33.073 32.500 -0.113 0.000 1.196 65 K HN 0.097 8.467 8.250 0.201 0.000 0.509 66 E N 0.622 120.809 120.200 -0.022 0.000 2.415 66 E HA 0.046 nan 4.350 nan 0.000 0.262 66 E C -1.632 174.965 176.600 -0.005 0.000 1.038 66 E CA -1.341 55.051 56.400 -0.014 0.000 0.921 66 E CB -0.692 28.993 29.700 -0.026 0.000 0.950 66 E HN 0.001 8.337 8.360 -0.041 0.000 0.438 67 P HA 0.076 nan 4.420 nan 0.000 0.270 67 P C -0.927 176.370 177.300 -0.004 0.000 1.223 67 P CA -0.053 63.054 63.100 0.012 0.000 0.785 67 P CB 0.423 32.133 31.700 0.018 0.000 0.923 68 I N -3.754 116.816 120.570 -0.001 0.000 2.648 68 I HA 0.354 nan 4.170 nan 0.000 0.304 68 I C -0.819 175.282 176.117 -0.028 0.000 1.009 68 I CA -2.038 59.248 61.300 -0.023 0.000 1.114 68 I CB 2.723 40.709 38.000 -0.024 0.000 1.293 68 I HN 0.483 8.702 8.210 0.015 0.000 0.449 69 K N 1.022 121.374 120.400 -0.079 0.000 2.401 69 K HA -0.203 nan 4.320 nan 0.000 0.278 69 K C -0.491 176.078 176.600 -0.051 0.000 1.018 69 K CA 0.251 56.456 56.287 -0.136 0.000 0.981 69 K CB 0.400 32.743 32.500 -0.262 0.000 0.933 69 K HN 0.183 8.380 8.250 -0.087 0.000 0.477 70 N N 3.843 122.546 118.700 0.005 0.000 2.427 70 N HA -0.196 nan 4.740 nan 0.000 0.269 70 N C -0.019 175.477 175.510 -0.022 0.000 1.235 70 N CA 0.702 53.674 53.050 -0.129 0.000 0.934 70 N CB 0.254 38.421 38.487 -0.534 0.000 1.121 70 N HN 0.468 9.024 8.380 0.293 0.000 0.480 71 E N 5.358 125.596 120.200 0.062 0.000 2.394 71 E HA 0.016 nan 4.350 nan 0.000 0.191 71 E C -0.369 176.311 176.600 0.133 0.000 1.044 71 E CA -0.727 55.736 56.400 0.105 0.000 0.939 71 E CB -0.573 29.164 29.700 0.062 0.000 1.089 71 E HN 0.004 8.388 8.360 0.040 0.000 0.456 72 A N -1.135 121.819 122.820 0.224 0.000 2.032 72 A HA -0.193 nan 4.320 nan 0.000 0.221 72 A C 0.340 177.917 177.584 -0.012 0.000 1.165 72 A CA 2.399 54.562 52.037 0.209 0.000 0.645 72 A CB 0.153 19.399 19.000 0.410 0.000 0.807 72 A HN -0.238 8.330 8.150 0.276 -0.252 0.453 73 N N -1.072 117.403 118.700 -0.375 0.000 3.103 73 N HA -0.116 nan 4.740 nan 0.000 0.305 73 N C -0.869 174.465 175.510 -0.294 0.000 1.232 73 N CA -0.600 51.991 53.050 -0.764 0.000 1.190 73 N CB -1.500 36.173 38.487 -1.357 0.000 1.461 73 N HN -0.077 8.171 8.380 -0.175 0.027 0.538 74 N N 1.777 120.394 118.700 -0.139 0.000 2.170 74 N HA 0.084 nan 4.740 nan 0.000 0.222 74 N C 0.165 175.630 175.510 -0.074 0.000 1.218 74 N CA -1.131 51.871 53.050 -0.081 0.000 0.889 74 N CB 0.232 38.701 38.487 -0.031 0.000 1.083 74 N HN -0.078 8.175 8.380 -0.097 0.069 0.520 75 G N -0.989 107.773 108.800 -0.063 0.000 2.225 75 G HA2 -0.403 nan 3.960 nan 0.000 0.254 75 G HA3 -0.403 nan 3.960 nan 0.000 0.254 75 G C -1.063 173.800 174.900 -0.061 0.000 0.988 75 G CA 0.212 45.281 45.100 -0.052 0.000 0.625 75 G HN 0.092 8.342 8.290 -0.067 0.000 0.527 76 L N 0.298 121.480 121.223 -0.069 0.000 2.326 76 L HA 0.105 nan 4.340 nan 0.000 0.278 76 L C -0.625 176.244 176.870 -0.002 0.000 1.092 76 L CA -0.262 54.527 54.840 -0.085 0.000 0.810 76 L CB 0.365 42.348 42.059 -0.127 0.000 1.153 76 L HN -0.421 8.033 8.230 -0.054 -0.257 0.439 77 K N 0.245 120.643 120.400 -0.002 0.000 2.208 77 K HA 0.179 nan 4.320 nan 0.000 0.247 77 K C -0.386 176.238 176.600 0.040 0.000 0.953 77 K CA -1.551 54.758 56.287 0.036 0.000 0.837 77 K CB 1.841 34.358 32.500 0.029 0.000 1.131 77 K HN 0.051 8.280 8.250 -0.035 0.000 0.431 78 N N 5.047 123.782 118.700 0.057 0.000 3.127 78 N HA 0.002 nan 4.740 nan 0.000 0.317 78 N C -1.067 174.468 175.510 0.041 0.000 1.242 78 N CA 0.571 53.653 53.050 0.054 0.000 1.203 78 N CB -1.134 37.401 38.487 0.079 0.000 1.462 78 N HN 0.341 9.147 8.380 0.072 -0.383 0.546 79 T N -2.523 112.052 114.554 0.034 0.000 2.899 79 T HA 0.355 nan 4.350 nan 0.000 0.284 79 T C -0.323 174.398 174.700 0.034 0.000 1.004 79 T CA -1.975 60.146 62.100 0.035 0.000 1.043 79 T CB 1.707 70.592 68.868 0.028 0.000 1.013 79 T HN 0.109 8.311 8.240 0.030 0.056 0.518 80 R N 3.588 124.111 120.500 0.038 0.000 2.494 80 R HA -0.647 nan 4.340 nan 0.000 0.291 80 R C 1.247 177.554 176.300 0.012 0.000 0.953 80 R CA 1.939 58.058 56.100 0.031 0.000 1.098 80 R CB -0.164 30.155 30.300 0.032 0.000 0.911 80 R HN 0.259 8.900 8.270 0.043 -0.345 0.407 81 G N 5.846 114.646 108.800 -0.000 0.000 2.213 81 G HA2 -0.381 nan 3.960 nan 0.000 0.236 81 G HA3 -0.381 nan 3.960 nan 0.000 0.236 81 G C -1.199 173.666 174.900 -0.060 0.000 0.991 81 G CA -0.027 45.057 45.100 -0.026 0.000 0.629 81 G HN 0.892 9.078 8.290 0.009 0.109 0.517 82 T N -0.776 113.748 114.554 -0.051 0.000 2.904 82 T HA 0.507 nan 4.350 nan 0.000 0.290 82 T C -1.107 173.472 174.700 -0.201 0.000 1.018 82 T CA -0.877 61.159 62.100 -0.106 0.000 1.075 82 T CB 1.172 70.015 68.868 -0.042 0.000 0.986 82 T HN -0.359 7.799 8.240 -0.018 0.071 0.523 83 L N 3.007 123.994 121.223 -0.392 0.000 2.295 83 L HA 0.821 nan 4.340 nan 0.000 0.285 83 L C -1.674 174.804 176.870 -0.652 0.000 1.035 83 L CA -0.632 53.873 54.840 -0.559 0.000 0.806 83 L CB 1.406 42.940 42.059 -0.875 0.000 1.214 83 L HN 0.424 8.267 8.230 -0.442 0.122 0.426 84 A N 2.424 124.896 122.820 -0.580 0.000 2.479 84 A HA 0.829 nan 4.320 nan 0.000 0.296 84 A C -1.910 175.569 177.584 -0.175 0.000 1.121 84 A CA -1.725 50.106 52.037 -0.342 0.000 0.743 84 A CB 3.678 22.375 19.000 -0.505 0.000 1.323 84 A HN 0.797 8.505 8.150 -0.736 0.000 0.415 85 M N -0.502 119.204 119.600 0.177 0.000 2.185 85 M HA 0.306 nan 4.480 nan 0.000 0.357 85 M C -0.314 176.255 176.300 0.448 0.000 1.260 85 M CA -2.590 52.860 55.300 0.249 0.000 1.124 85 M CB -0.716 31.978 32.600 0.157 0.000 1.600 85 M HN -0.154 8.287 8.290 0.253 0.000 0.467 86 A N 3.577 126.684 122.820 0.478 0.000 2.287 86 A HA 0.187 nan 4.320 nan 0.000 0.273 86 A C -2.313 175.488 177.584 0.363 0.000 1.091 86 A CA -0.161 52.182 52.037 0.510 0.000 0.817 86 A CB 1.254 20.476 19.000 0.370 0.000 1.069 86 A HN 0.514 8.789 8.150 0.384 0.106 0.492 87 R N -2.780 117.925 120.500 0.341 0.000 3.034 87 R HA 0.425 nan 4.340 nan 0.000 0.264 87 R C -1.056 175.365 176.300 0.201 0.000 1.030 87 R CA -1.097 55.143 56.100 0.234 0.000 0.903 87 R CB 1.140 31.558 30.300 0.197 0.000 1.414 87 R HN -0.517 7.972 8.270 0.365 0.000 0.429 88 T N -3.206 111.430 114.554 0.136 0.000 2.920 88 T HA 0.317 nan 4.350 nan 0.000 0.292 88 T C 0.278 175.045 174.700 0.111 0.000 1.093 88 T CA -1.189 60.983 62.100 0.119 0.000 0.944 88 T CB 0.814 69.730 68.868 0.080 0.000 1.605 88 T HN 0.314 8.615 8.240 0.102 0.000 0.590 89 Q N -1.316 118.536 119.800 0.085 0.000 2.435 89 Q HA -0.120 nan 4.340 nan 0.000 0.207 89 Q C 0.058 176.072 176.000 0.023 0.000 0.956 89 Q CA 1.047 56.894 55.803 0.073 0.000 0.917 89 Q CB 0.074 28.854 28.738 0.070 0.000 0.997 89 Q HN 0.296 8.613 8.270 0.077 0.000 0.497 90 A N 0.885 123.704 122.820 -0.003 0.000 2.401 90 A HA 0.267 nan 4.320 nan 0.000 0.259 90 A C -1.512 175.972 177.584 -0.167 0.000 1.103 90 A CA -2.447 49.552 52.037 -0.063 0.000 0.789 90 A CB -0.308 18.667 19.000 -0.040 0.000 1.035 90 A HN -0.671 7.456 8.150 0.018 0.033 0.491 91 P HA -0.202 nan 4.420 nan 0.000 0.217 91 P C -0.130 176.779 177.300 -0.652 0.000 1.150 91 P CA 2.180 64.880 63.100 -0.667 0.000 0.832 91 P CB 0.129 31.074 31.700 -1.258 0.000 0.787 92 H N -0.709 118.193 119.070 -0.279 0.000 2.591 92 H HA 0.181 nan 4.556 nan 0.000 0.302 92 H C -0.246 175.017 175.328 -0.109 0.000 1.163 92 H CA -0.550 55.367 56.048 -0.219 0.000 1.049 92 H CB -1.140 28.500 29.762 -0.202 0.000 1.543 92 H HN 0.311 8.286 8.280 -0.455 0.033 0.523 93 S N -1.777 113.917 115.700 -0.011 0.000 2.603 93 S HA 0.036 nan 4.470 nan 0.000 0.232 93 S C -0.274 174.350 174.600 0.041 0.000 1.016 93 S CA -0.167 58.044 58.200 0.019 0.000 0.976 93 S CB 1.652 64.863 63.200 0.017 0.000 0.921 93 S HN -0.625 7.572 8.310 -0.061 0.077 0.516 94 A N 1.579 124.426 122.820 0.046 0.000 2.511 94 A HA -0.007 nan 4.320 nan 0.000 0.242 94 A C -0.677 176.944 177.584 0.061 0.000 1.069 94 A CA 1.013 53.094 52.037 0.074 0.000 0.763 94 A CB 0.904 19.952 19.000 0.080 0.000 1.001 94 A HN -0.267 7.898 8.150 0.025 0.000 0.498 95 T N -2.011 112.582 114.554 0.065 0.000 3.409 95 T HA 0.157 nan 4.350 nan 0.000 0.188 95 T C 0.079 174.808 174.700 0.048 0.000 0.929 95 T CA 0.588 62.723 62.100 0.058 0.000 1.184 95 T CB 0.699 69.572 68.868 0.007 0.000 1.570 95 T HN 0.339 8.623 8.240 0.074 0.000 0.367 96 A N 1.007 123.759 122.820 -0.114 0.000 2.287 96 A HA 0.293 nan 4.320 nan 0.000 0.214 96 A C -0.454 177.277 177.584 0.244 0.000 1.228 96 A CA -0.426 51.486 52.037 -0.209 0.000 0.939 96 A CB 0.954 19.343 19.000 -1.019 0.000 0.992 96 A HN -0.030 8.052 8.150 -0.112 0.000 0.502 97 Q N -0.611 119.296 119.800 0.179 0.000 2.304 97 Q HA 0.025 nan 4.340 nan 0.000 0.260 97 Q C -0.796 175.350 176.000 0.242 0.000 0.965 97 Q CA 0.140 56.049 55.803 0.177 0.000 0.898 97 Q CB 0.598 29.436 28.738 0.167 0.000 1.196 97 Q HN -0.142 8.186 8.270 0.097 0.000 0.402 98 F N -0.459 119.634 119.950 0.238 0.000 2.631 98 F HA 1.038 nan 4.527 nan 0.000 0.328 98 F C -2.484 173.469 175.800 0.255 0.000 1.067 98 F CA -2.859 55.270 58.000 0.215 0.000 0.969 98 F CB 3.466 42.602 39.000 0.228 0.000 1.332 98 F HN -0.116 7.819 8.300 -0.608 0.000 0.490 99 F N -5.669 114.408 119.950 0.211 0.000 2.599 99 F HA 0.889 nan 4.527 nan 0.000 0.311 99 F C -2.318 173.586 175.800 0.173 0.000 1.076 99 F CA -2.421 55.626 58.000 0.078 0.000 0.937 99 F CB 3.202 42.132 39.000 -0.116 0.000 1.282 99 F HN 0.625 8.868 8.300 -0.093 0.000 0.460 100 I N 0.112 120.866 120.570 0.306 0.000 2.339 100 I HA 0.206 nan 4.170 nan 0.000 0.290 100 I C -0.663 175.534 176.117 0.133 0.000 0.994 100 I CA -1.430 59.959 61.300 0.148 0.000 1.191 100 I CB 1.045 39.132 38.000 0.144 0.000 1.343 100 I HN 0.745 9.153 8.210 0.330 0.000 0.458 101 N N 8.767 127.531 118.700 0.106 0.000 2.438 101 N HA 0.031 nan 4.740 nan 0.000 0.267 101 N C 0.853 176.397 175.510 0.057 0.000 1.222 101 N CA 1.232 54.346 53.050 0.107 0.000 0.930 101 N CB 0.105 38.653 38.487 0.103 0.000 1.083 101 N HN 0.260 8.663 8.380 0.038 0.000 0.476 102 V N -2.343 117.603 119.914 0.053 0.000 3.647 102 V HA 0.352 nan 4.120 nan 0.000 0.279 102 V C -1.222 174.906 176.094 0.057 0.000 1.314 102 V CA -0.007 62.314 62.300 0.036 0.000 1.125 102 V CB -0.452 31.378 31.823 0.012 0.000 0.907 102 V HN -0.171 8.053 8.190 0.056 0.000 0.434 103 V N -5.983 113.985 119.914 0.090 0.000 3.182 103 V HA 0.506 nan 4.120 nan 0.000 0.308 103 V C -2.166 173.989 176.094 0.103 0.000 1.240 103 V CA -2.538 59.820 62.300 0.096 0.000 1.063 103 V CB 3.358 35.255 31.823 0.123 0.000 1.076 103 V HN -0.838 7.372 8.190 0.111 0.047 0.446 104 D N 0.558 121.014 120.400 0.092 0.000 2.339 104 D HA 0.088 nan 4.640 nan 0.000 0.256 104 D C -0.664 175.700 176.300 0.108 0.000 1.214 104 D CA 0.486 54.535 54.000 0.083 0.000 0.877 104 D CB -0.162 40.680 40.800 0.069 0.000 1.111 104 D HN 0.089 8.511 8.370 0.087 0.000 0.478 105 N N 6.567 125.293 118.700 0.043 0.000 3.044 105 N HA 0.200 nan 4.740 nan 0.000 0.254 105 N C -0.376 174.987 175.510 -0.244 0.000 1.253 105 N CA -0.809 52.155 53.050 -0.143 0.000 0.944 105 N CB 0.293 38.595 38.487 -0.308 0.000 1.217 105 N HN 0.499 8.901 8.380 0.037 0.000 0.498 106 D N 2.508 122.910 120.400 0.003 0.000 2.219 106 D HA -0.157 nan 4.640 nan 0.000 0.205 106 D C 1.487 177.829 176.300 0.070 0.000 0.970 106 D CA 2.775 56.803 54.000 0.047 0.000 0.851 106 D CB -0.219 40.642 40.800 0.101 0.000 0.943 106 D HN -0.066 8.383 8.370 0.132 0.000 0.488 107 F N -3.753 116.254 119.950 0.095 0.000 2.373 107 F HA -0.106 nan 4.527 nan 0.000 0.300 107 F C 0.398 176.298 175.800 0.165 0.000 1.080 107 F CA 1.356 59.411 58.000 0.093 0.000 1.417 107 F CB -0.718 38.309 39.000 0.045 0.000 1.070 107 F HN -0.308 8.253 8.300 0.435 0.000 0.546 108 L N -2.358 118.739 121.223 -0.210 0.000 2.558 108 L HA -0.008 nan 4.340 nan 0.000 0.225 108 L C -0.330 176.691 176.870 0.251 0.000 1.128 108 L CA -0.212 54.693 54.840 0.109 0.000 0.868 108 L CB -0.860 41.218 42.059 0.032 0.000 1.006 108 L HN -0.428 7.336 8.230 -0.512 0.160 0.454 109 N N -0.713 118.078 118.700 0.151 0.000 2.508 109 N HA -0.075 nan 4.740 nan 0.000 0.264 109 N C -0.543 175.081 175.510 0.190 0.000 1.216 109 N CA -0.329 52.828 53.050 0.179 0.000 0.943 109 N CB 0.216 38.781 38.487 0.130 0.000 1.113 109 N HN -0.747 7.628 8.380 0.094 0.061 0.447 110 F N 2.117 122.120 119.950 0.087 0.000 2.612 110 F HA -0.203 nan 4.527 nan 0.000 0.389 110 F C 0.061 175.861 175.800 -0.000 0.000 1.055 110 F CA 1.376 59.403 58.000 0.045 0.000 1.232 110 F CB 0.437 39.462 39.000 0.041 0.000 1.044 110 F HN 0.005 8.522 8.300 0.362 0.000 0.560 111 S N 6.416 121.700 115.700 -0.693 0.000 2.649 111 S HA 0.258 nan 4.470 nan 0.000 0.246 111 S C -0.461 173.635 174.600 -0.841 0.000 1.057 111 S CA -0.233 57.643 58.200 -0.541 0.000 1.051 111 S CB 1.859 64.910 63.200 -0.249 0.000 1.018 111 S HN 0.827 8.648 8.310 -0.650 0.099 0.569 112 G N 0.655 108.554 108.800 -1.502 0.000 2.442 112 G HA2 -0.096 nan 3.960 nan 0.000 0.296 112 G HA3 -0.096 nan 3.960 nan 0.000 0.296 112 G C -2.789 171.517 174.900 -0.989 0.000 1.564 112 G CA 0.297 44.794 45.100 -1.006 0.000 0.828 112 G HN -0.882 6.221 8.290 -1.834 0.086 0.571 113 E N 1.038 120.865 120.200 -0.621 0.000 1.842 113 E HA 0.027 nan 4.350 nan 0.000 0.278 113 E C -1.164 175.211 176.600 -0.376 0.000 1.171 113 E CA 0.389 56.292 56.400 -0.828 0.000 1.127 113 E CB -0.776 28.664 29.700 -0.435 0.000 1.100 113 E HN 0.256 8.411 8.360 -0.343 0.000 0.456 114 S N 0.819 116.321 115.700 -0.330 0.000 2.607 114 S HA 0.231 nan 4.470 nan 0.000 0.273 114 S C 0.126 174.807 174.600 0.135 0.000 1.148 114 S CA -1.967 56.216 58.200 -0.028 0.000 0.833 114 S CB 2.147 65.298 63.200 -0.081 0.000 1.130 114 S HN -0.098 7.833 8.310 -0.560 0.043 0.470 115 L N -0.260 121.041 121.223 0.130 0.000 2.081 115 L HA -0.364 nan 4.340 nan 0.000 0.212 115 L C 1.621 178.547 176.870 0.093 0.000 1.080 115 L CA 3.231 58.145 54.840 0.123 0.000 0.754 115 L CB -0.384 41.718 42.059 0.072 0.000 0.893 115 L HN 0.534 8.820 8.230 0.095 0.000 0.433 116 Q N -4.529 115.300 119.800 0.050 0.000 2.402 116 Q HA -0.002 nan 4.340 nan 0.000 0.206 116 Q C 1.961 177.963 176.000 0.004 0.000 0.919 116 Q CA 0.813 56.639 55.803 0.040 0.000 0.923 116 Q CB -0.111 28.642 28.738 0.026 0.000 1.048 116 Q HN -0.312 7.977 8.270 0.031 0.000 0.515 117 G N -1.838 106.919 108.800 -0.072 0.000 2.662 117 G HA2 0.097 nan 3.960 nan 0.000 0.212 117 G HA3 0.097 nan 3.960 nan 0.000 0.212 117 G C 0.116 174.849 174.900 -0.278 0.000 1.141 117 G CA 0.026 44.993 45.100 -0.222 0.000 0.797 117 G HN -0.148 8.008 8.290 -0.063 0.096 0.531 118 W N -0.042 121.150 121.300 -0.180 0.000 2.350 118 W HA -0.413 nan 4.660 nan 0.000 0.289 118 W C -0.235 176.287 176.519 0.005 0.000 1.215 118 W CA 3.131 60.451 57.345 -0.042 0.000 1.236 118 W CB 0.348 29.784 29.460 -0.039 0.000 1.130 118 W HN -0.220 8.027 8.180 0.112 0.000 0.541 119 G N -4.186 104.665 108.800 0.085 0.000 2.601 119 G HA2 -0.348 nan 3.960 nan 0.000 0.261 119 G HA3 -0.348 nan 3.960 nan 0.000 0.261 119 G C -1.526 173.143 174.900 -0.386 0.000 1.289 119 G CA 0.110 45.180 45.100 -0.050 0.000 0.920 119 G HN -0.813 7.474 8.290 0.047 0.031 0.571 120 Y N -1.117 119.361 120.300 0.297 0.000 2.350 120 Y HA 0.204 nan 4.550 nan 0.000 0.338 120 Y C -0.834 175.208 175.900 0.236 0.000 0.961 120 Y CA -1.448 56.828 58.100 0.294 0.000 1.100 120 Y CB 1.927 40.639 38.460 0.420 0.000 1.179 120 Y HN -0.104 8.388 8.280 0.353 0.000 0.454 121 C N 6.541 126.012 119.300 0.285 0.000 2.610 121 C HA 0.040 nan 4.460 nan 0.000 0.382 121 C C -0.611 174.526 174.990 0.245 0.000 1.287 121 C CA -0.068 59.090 59.018 0.233 0.000 1.640 121 C CB -0.965 26.885 27.740 0.183 0.000 2.335 121 C HN 0.731 9.121 8.230 0.267 0.000 0.577 122 V N 9.545 129.571 119.914 0.187 0.000 2.521 122 V HA 0.029 nan 4.120 nan 0.000 0.286 122 V C -0.414 175.822 176.094 0.236 0.000 1.034 122 V CA 1.276 63.654 62.300 0.129 0.000 1.045 122 V CB -0.490 31.380 31.823 0.079 0.000 0.974 122 V HN 0.381 8.675 8.190 0.173 0.000 0.480 123 F N 1.477 121.452 119.950 0.042 0.000 2.871 123 F HA 0.469 nan 4.527 nan 0.000 0.344 123 F C -2.187 173.570 175.800 -0.073 0.000 1.078 123 F CA -1.280 56.752 58.000 0.053 0.000 1.149 123 F CB 2.601 41.562 39.000 -0.065 0.000 1.087 123 F HN 0.505 8.656 8.300 -0.248 0.000 0.557 124 A N -1.889 120.472 122.820 -0.766 0.000 2.581 124 A HA 0.582 nan 4.320 nan 0.000 0.290 124 A C -2.763 174.381 177.584 -0.733 0.000 1.119 124 A CA -0.040 51.399 52.037 -0.996 0.000 0.670 124 A CB 3.066 21.401 19.000 -1.107 0.000 1.280 124 A HN -0.768 6.972 8.150 -0.683 0.000 0.425 125 E N -1.661 118.136 120.200 -0.672 0.000 2.352 125 E HA 0.543 nan 4.350 nan 0.000 0.280 125 E C -1.678 174.745 176.600 -0.295 0.000 0.930 125 E CA -1.307 54.877 56.400 -0.360 0.000 0.765 125 E CB 4.542 34.135 29.700 -0.178 0.000 1.219 125 E HN 0.265 8.163 8.360 -0.770 0.000 0.434 126 V N 6.064 125.859 119.914 -0.198 0.000 2.446 126 V HA 0.117 nan 4.120 nan 0.000 0.276 126 V C 0.095 176.121 176.094 -0.113 0.000 1.030 126 V CA 1.757 63.965 62.300 -0.153 0.000 1.033 126 V CB -0.959 30.806 31.823 -0.096 0.000 0.993 126 V HN 0.619 8.603 8.190 -0.166 0.107 0.477 127 V N 3.371 123.215 119.914 -0.117 0.000 3.263 127 V HA 0.359 nan 4.120 nan 0.000 0.248 127 V C 0.144 176.203 176.094 -0.058 0.000 1.145 127 V CA 0.422 62.674 62.300 -0.079 0.000 1.107 127 V CB 1.037 32.811 31.823 -0.083 0.000 0.797 127 V HN 0.736 8.837 8.190 -0.148 0.000 0.467 128 D N 0.678 121.040 120.400 -0.064 0.000 2.857 128 D HA 0.281 nan 4.640 nan 0.000 0.227 128 D C -0.576 175.702 176.300 -0.037 0.000 1.192 128 D CA -0.265 53.709 54.000 -0.042 0.000 0.857 128 D CB 3.417 44.196 40.800 -0.037 0.000 1.645 128 D HN -0.604 7.715 8.370 -0.085 0.000 0.482 129 G N 1.451 110.239 108.800 -0.020 0.000 2.134 129 G HA2 -0.346 nan 3.960 nan 0.000 0.209 129 G HA3 -0.346 nan 3.960 nan 0.000 0.209 129 G C 0.928 175.820 174.900 -0.012 0.000 0.993 129 G CA 0.583 45.677 45.100 -0.009 0.000 0.669 129 G HN 0.663 8.944 8.290 -0.016 0.000 0.519 130 M N 1.144 120.733 119.600 -0.018 0.000 2.358 130 M HA -0.160 nan 4.480 nan 0.000 0.264 130 M C 0.641 176.931 176.300 -0.017 0.000 1.064 130 M CA 0.574 55.862 55.300 -0.020 0.000 1.093 130 M CB -1.594 30.995 32.600 -0.018 0.000 1.401 130 M HN 0.175 8.452 8.290 -0.021 0.000 0.440 131 D N -2.628 117.767 120.400 -0.008 0.000 2.178 131 D HA -0.272 nan 4.640 nan 0.000 0.202 131 D C 2.304 178.602 176.300 -0.004 0.000 0.974 131 D CA 3.457 57.455 54.000 -0.004 0.000 0.841 131 D CB -1.493 39.309 40.800 0.003 0.000 0.953 131 D HN 0.414 8.770 8.370 -0.006 0.010 0.478 132 E N 0.313 120.512 120.200 -0.001 0.000 2.047 132 E HA -0.174 nan 4.350 nan 0.000 0.191 132 E C 2.223 178.792 176.600 -0.050 0.000 0.987 132 E CA 2.535 58.937 56.400 0.002 0.000 0.799 132 E CB 0.034 29.748 29.700 0.024 0.000 0.752 132 E HN -0.741 7.489 8.360 0.000 0.129 0.449 133 V N 0.748 120.624 119.914 -0.063 0.000 2.332 133 V HA -0.458 nan 4.120 nan 0.000 0.248 133 V C 2.141 178.172 176.094 -0.104 0.000 1.055 133 V CA 4.764 66.998 62.300 -0.111 0.000 1.038 133 V CB -0.703 31.078 31.823 -0.071 0.000 0.651 133 V HN -0.199 7.969 8.190 -0.037 0.000 0.450 134 D N -1.583 118.781 120.400 -0.059 0.000 2.219 134 D HA -0.192 nan 4.640 nan 0.000 0.205 134 D C 2.597 178.868 176.300 -0.047 0.000 0.970 134 D CA 3.137 57.110 54.000 -0.046 0.000 0.851 134 D CB -0.635 40.151 40.800 -0.022 0.000 0.943 134 D HN 0.158 8.502 8.370 -0.043 0.000 0.488 135 K N -0.040 120.334 120.400 -0.043 0.000 2.025 135 K HA -0.229 nan 4.320 nan 0.000 0.207 135 K C 2.895 179.440 176.600 -0.093 0.000 1.049 135 K CA 3.045 59.315 56.287 -0.029 0.000 0.933 135 K CB 0.125 32.640 32.500 0.025 0.000 0.714 135 K HN -0.375 7.782 8.250 -0.034 0.073 0.438 136 I N -0.594 119.864 120.570 -0.187 0.000 2.286 136 I HA -0.495 nan 4.170 nan 0.000 0.248 136 I C 1.642 177.634 176.117 -0.208 0.000 1.115 136 I CA 3.470 64.591 61.300 -0.298 0.000 1.392 136 I CB -0.110 37.623 38.000 -0.444 0.000 1.065 136 I HN -0.221 7.887 8.210 -0.170 0.000 0.418 137 K N -0.636 119.670 120.400 -0.156 0.000 2.280 137 K HA -0.279 nan 4.320 nan 0.000 0.202 137 K C 1.064 177.625 176.600 -0.066 0.000 1.047 137 K CA 2.671 58.895 56.287 -0.105 0.000 0.942 137 K CB -0.697 31.761 32.500 -0.072 0.000 0.739 137 K HN -0.104 8.054 8.250 -0.153 0.000 0.457 138 G N -2.526 106.239 108.800 -0.058 0.000 3.284 138 G HA2 0.119 nan 3.960 nan 0.000 0.236 138 G HA3 0.119 nan 3.960 nan 0.000 0.236 138 G C -0.175 174.708 174.900 -0.029 0.000 1.158 138 G CA -0.693 44.387 45.100 -0.032 0.000 0.774 138 G HN -0.733 7.479 8.290 -0.070 0.036 0.545 139 V N -2.379 117.507 119.914 -0.047 0.000 2.924 139 V HA 0.159 nan 4.120 nan 0.000 0.305 139 V C -0.088 175.995 176.094 -0.017 0.000 1.073 139 V CA -1.797 60.486 62.300 -0.028 0.000 1.098 139 V CB 0.304 32.099 31.823 -0.047 0.000 1.000 139 V HN -0.800 7.288 8.190 -0.076 0.056 0.484 140 A N 3.593 126.412 122.820 -0.002 0.000 2.524 140 A HA 0.109 nan 4.320 nan 0.000 0.250 140 A C -0.675 176.907 177.584 -0.003 0.000 1.078 140 A CA 0.698 52.735 52.037 -0.000 0.000 0.761 140 A CB 0.250 19.254 19.000 0.006 0.000 1.012 140 A HN 0.348 8.501 8.150 0.006 0.000 0.500 141 T N -2.250 112.301 114.554 -0.005 0.000 2.926 141 T HA 0.876 nan 4.350 nan 0.000 0.289 141 T C -0.885 173.814 174.700 -0.002 0.000 1.054 141 T CA -2.745 59.351 62.100 -0.006 0.000 1.015 141 T CB 3.470 72.331 68.868 -0.012 0.000 1.167 141 T HN -0.045 8.193 8.240 -0.004 0.000 0.526 142 G N -1.286 107.513 108.800 -0.001 0.000 2.753 142 G HA2 0.387 nan 3.960 nan 0.000 0.303 142 G HA3 0.387 nan 3.960 nan 0.000 0.303 142 G C -2.987 171.917 174.900 0.006 0.000 1.242 142 G CA 0.218 45.319 45.100 0.002 0.000 0.810 142 G HN 0.383 8.564 8.290 -0.003 0.107 0.515 143 R N -0.893 119.612 120.500 0.008 0.000 2.393 143 R HA 0.547 nan 4.340 nan 0.000 0.310 143 R C -1.618 174.692 176.300 0.016 0.000 0.968 143 R CA -0.785 55.324 56.100 0.014 0.000 0.867 143 R CB 1.967 32.272 30.300 0.008 0.000 1.124 143 R HN 0.122 8.396 8.270 0.006 0.000 0.450 144 S N 7.139 122.858 115.700 0.032 0.000 2.756 144 S HA 0.250 nan 4.470 nan 0.000 0.303 144 S C -0.422 174.215 174.600 0.062 0.000 1.135 144 S CA -1.239 56.979 58.200 0.031 0.000 1.066 144 S CB 1.290 64.494 63.200 0.006 0.000 1.008 144 S HN 0.695 8.934 8.310 0.053 0.103 0.482 145 G N 7.737 116.555 108.800 0.030 0.000 2.565 145 G HA2 -0.425 nan 3.960 nan 0.000 0.295 145 G HA3 -0.425 nan 3.960 nan 0.000 0.295 145 G C -0.026 174.851 174.900 -0.038 0.000 1.165 145 G CA 1.674 46.779 45.100 0.007 0.000 0.977 145 G HN 0.324 8.625 8.290 0.020 0.000 0.546 146 M N 3.990 123.514 119.600 -0.127 0.000 2.419 146 M HA 0.154 nan 4.480 nan 0.000 0.252 146 M C -0.909 175.264 176.300 -0.212 0.000 1.143 146 M CA -1.514 53.689 55.300 -0.160 0.000 0.985 146 M CB 0.017 32.512 32.600 -0.174 0.000 1.489 146 M HN -0.017 8.172 8.290 -0.168 0.000 0.484 147 H N 0.771 119.813 119.070 -0.047 0.000 2.620 147 H HA 0.196 nan 4.556 nan 0.000 0.313 147 H C -0.970 174.334 175.328 -0.039 0.000 1.075 147 H CA -0.402 55.613 56.048 -0.055 0.000 1.397 147 H CB 0.461 30.151 29.762 -0.119 0.000 1.446 147 H HN -0.070 7.996 8.280 -0.046 0.186 0.493 148 Q N 3.377 123.230 119.800 0.089 0.000 2.205 148 Q HA 0.131 nan 4.340 nan 0.000 0.249 148 Q C -0.304 175.717 176.000 0.035 0.000 0.948 148 Q CA -0.139 55.691 55.803 0.046 0.000 0.895 148 Q CB 1.633 30.387 28.738 0.028 0.000 1.249 148 Q HN 0.400 8.726 8.270 0.093 0.000 0.458 149 D N -3.449 116.960 120.400 0.014 0.000 2.800 149 D HA -0.397 nan 4.640 nan 0.000 0.232 149 D C -0.997 175.289 176.300 -0.023 0.000 1.137 149 D CA 1.323 55.321 54.000 -0.004 0.000 0.718 149 D CB -1.800 38.998 40.800 -0.004 0.000 1.084 149 D HN -0.036 8.343 8.370 0.014 0.000 0.432 150 V N 0.168 120.072 119.914 -0.016 0.000 2.488 150 V HA 0.183 nan 4.120 nan 0.000 0.277 150 V C -1.865 174.217 176.094 -0.020 0.000 1.046 150 V CA -2.154 60.127 62.300 -0.030 0.000 0.986 150 V CB 0.214 32.016 31.823 -0.034 0.000 0.989 150 V HN -0.267 7.897 8.190 -0.001 0.025 0.475 151 P HA -0.087 nan 4.420 nan 0.000 0.262 151 P C -1.112 176.191 177.300 0.005 0.000 1.182 151 P CA 0.695 63.791 63.100 -0.006 0.000 0.761 151 P CB 0.135 31.833 31.700 -0.002 0.000 0.795 152 K N 3.535 123.940 120.400 0.009 0.000 2.097 152 K HA -0.295 nan 4.320 nan 0.000 0.206 152 K C 0.734 177.348 176.600 0.023 0.000 1.049 152 K CA 2.708 59.003 56.287 0.013 0.000 0.933 152 K CB 0.358 32.866 32.500 0.013 0.000 0.717 152 K HN 0.179 8.432 8.250 0.006 0.000 0.442 153 E N -1.556 118.666 120.200 0.037 0.000 2.166 153 E HA 0.094 nan 4.350 nan 0.000 0.275 153 E C -1.322 175.322 176.600 0.073 0.000 0.941 153 E CA -0.745 55.688 56.400 0.055 0.000 0.784 153 E CB 1.117 30.860 29.700 0.072 0.000 1.115 153 E HN -0.099 8.283 8.360 0.037 0.000 0.399 154 D N 2.757 123.200 120.400 0.072 0.000 2.450 154 D HA -0.103 nan 4.640 nan 0.000 0.247 154 D C -0.568 175.819 176.300 0.145 0.000 1.162 154 D CA 0.706 54.757 54.000 0.085 0.000 0.879 154 D CB 0.528 41.368 40.800 0.067 0.000 1.163 154 D HN 0.230 8.634 8.370 0.057 0.000 0.472 155 V N 4.635 124.633 119.914 0.141 0.000 2.334 155 V HA 0.166 nan 4.120 nan 0.000 0.267 155 V C -0.816 175.413 176.094 0.225 0.000 1.040 155 V CA -0.736 61.674 62.300 0.182 0.000 0.866 155 V CB 0.147 31.994 31.823 0.040 0.000 1.019 155 V HN 0.361 8.616 8.190 0.107 0.000 0.468 156 I N 7.506 128.205 120.570 0.215 0.000 2.404 156 I HA 0.533 nan 4.170 nan 0.000 0.293 156 I C -0.811 175.397 176.117 0.153 0.000 0.992 156 I CA -1.325 60.061 61.300 0.143 0.000 1.149 156 I CB 2.713 40.773 38.000 0.100 0.000 1.315 156 I HN 0.192 8.897 8.210 0.254 -0.343 0.446 157 I N 7.675 128.292 120.570 0.077 0.000 2.329 157 I HA -0.182 nan 4.170 nan 0.000 0.295 157 I C 0.002 176.169 176.117 0.084 0.000 1.109 157 I CA 0.851 62.190 61.300 0.064 0.000 1.297 157 I CB -1.312 36.621 38.000 -0.113 0.000 1.433 157 I HN 0.878 9.096 8.210 0.014 0.000 0.509 158 E N 8.974 129.250 120.200 0.126 0.000 2.152 158 E HA -0.188 nan 4.350 nan 0.000 0.192 158 E C -0.163 176.502 176.600 0.110 0.000 0.983 158 E CA 2.224 58.685 56.400 0.103 0.000 0.818 158 E CB 0.710 30.471 29.700 0.102 0.000 0.758 158 E HN 0.363 8.820 8.360 0.161 0.000 0.467 159 S N -4.062 111.745 115.700 0.178 0.000 2.552 159 S HA 0.266 nan 4.470 nan 0.000 0.272 159 S C -2.616 172.187 174.600 0.338 0.000 1.150 159 S CA -0.298 58.026 58.200 0.206 0.000 0.849 159 S CB 2.268 65.554 63.200 0.145 0.000 1.113 159 S HN -0.756 7.647 8.310 0.217 0.037 0.458 160 V N 2.499 122.592 119.914 0.298 0.000 2.540 160 V HA 0.556 nan 4.120 nan 0.000 0.302 160 V C -0.933 175.310 176.094 0.248 0.000 1.035 160 V CA -1.116 61.369 62.300 0.309 0.000 0.873 160 V CB 2.403 34.406 31.823 0.299 0.000 0.992 160 V HN -0.029 8.419 8.190 0.221 -0.126 0.428 161 T N 9.220 123.910 114.554 0.227 0.000 2.756 161 T HA 0.330 nan 4.350 nan 0.000 0.290 161 T C -1.310 173.428 174.700 0.064 0.000 0.985 161 T CA -0.541 61.662 62.100 0.172 0.000 0.955 161 T CB 0.571 69.600 68.868 0.267 0.000 0.930 161 T HN 0.475 8.807 8.240 0.154 0.000 0.451 162 V N 7.639 127.578 119.914 0.042 0.000 2.348 162 V HA 0.534 nan 4.120 nan 0.000 0.270 162 V C -0.923 175.176 176.094 0.008 0.000 1.037 162 V CA -0.832 61.471 62.300 0.005 0.000 0.872 162 V CB -0.361 31.459 31.823 -0.004 0.000 1.002 162 V HN 0.467 8.691 8.190 0.056 0.000 0.464 163 S N 8.533 124.232 115.700 -0.002 0.000 2.568 163 S HA 0.305 nan 4.470 nan 0.000 0.302 163 S C -0.163 174.434 174.600 -0.006 0.000 1.082 163 S CA -1.042 57.158 58.200 0.000 0.000 1.009 163 S CB 2.884 66.085 63.200 0.001 0.000 1.069 163 S HN 0.478 8.779 8.310 -0.015 0.000 0.500 164 E N 0.000 120.198 120.200 -0.003 0.000 2.725 164 E HA 0.000 nan 4.350 nan 0.000 0.291 164 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 164 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 164 E HN 0.000 8.360 8.360 0.000 0.000 0.440