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 2ow2_1_B DATA FIRST_RESID 114 DATA SEQUENCE LKWHHHNITY WIQNYSEDLP RAVIDDAFAR AFALWSAVTP LTFTRVYSRD DATA SEQUENCE ADIVIQFGVA EHGDGYPFDG KDGLLAHAFP PGPGIQGDAH FDDDELWSLG DATA SEQUENCE KGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXQGY SLFLVAAHQF GHALGLDHSS DATA SEQUENCE VPEALMYPMY RFTEGPPLHK DDVNGIRHLY 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.736 176.870 -0.223 0.000 1.165 114 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 114 L CB 0.000 41.969 42.059 -0.150 0.000 0.961 115 K N 1.789 122.027 120.400 -0.269 0.000 2.571 115 K HA 0.489 4.809 4.320 -0.000 0.000 0.289 115 K C -1.599 174.854 176.600 -0.245 0.000 1.028 115 K CA -1.134 54.964 56.287 -0.314 0.000 0.895 115 K CB 0.849 33.041 32.500 -0.513 0.000 1.534 115 K HN 0.262 nan 8.250 nan 0.000 0.421 116 W N 0.934 122.385 121.300 0.251 0.000 2.150 116 W HA 0.239 4.899 4.660 -0.000 0.000 0.341 116 W C 0.898 177.592 176.519 0.292 0.000 1.276 116 W CA -0.086 57.369 57.345 0.183 0.000 1.238 116 W CB 0.432 29.930 29.460 0.063 0.000 1.128 116 W HN 0.635 nan 8.180 nan 0.000 0.581 117 H N 0.244 119.631 119.070 0.528 0.000 2.549 117 H HA 0.049 4.605 4.556 -0.000 0.000 0.279 117 H C -0.099 175.415 175.328 0.310 0.000 1.018 117 H CA -0.235 56.010 56.048 0.328 0.000 1.175 117 H CB 0.109 30.011 29.762 0.234 0.000 1.485 117 H HN 0.261 nan 8.280 nan 0.000 0.543 118 H N -2.343 116.911 119.070 0.306 0.000 2.930 118 H HA 0.188 4.744 4.556 -0.000 0.000 0.371 118 H C -0.381 175.038 175.328 0.151 0.000 1.169 118 H CA -0.746 55.367 56.048 0.107 0.000 1.157 118 H CB 0.814 30.594 29.762 0.030 0.000 1.789 118 H HN 0.205 nan 8.280 nan 0.000 0.547 119 H N 0.771 119.775 119.070 -0.111 0.000 2.431 119 H HA -0.050 4.506 4.556 -0.000 0.000 0.295 119 H C 0.369 175.470 175.328 -0.377 0.000 1.038 119 H CA 0.333 56.222 56.048 -0.263 0.000 1.360 119 H CB 0.525 30.205 29.762 -0.136 0.000 1.433 119 H HN 0.563 nan 8.280 nan 0.000 0.536 120 N N 2.606 121.267 118.700 -0.066 0.000 2.744 120 N HA 0.005 4.745 4.740 -0.000 0.000 0.290 120 N C -0.467 174.953 175.510 -0.150 0.000 1.206 120 N CA 0.264 53.242 53.050 -0.120 0.000 1.119 120 N CB -0.686 37.783 38.487 -0.029 0.000 1.449 120 N HN 0.311 nan 8.380 nan 0.000 0.514 121 I N 0.866 121.166 120.570 -0.450 0.000 2.638 121 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 121 I C 0.939 176.888 176.117 -0.279 0.000 1.088 121 I CA -0.276 60.733 61.300 -0.485 0.000 1.397 121 I CB 0.925 38.484 38.000 -0.735 0.000 1.414 121 I HN 0.413 nan 8.210 nan 0.000 0.566 122 T N 2.442 116.874 114.554 -0.202 0.000 2.916 122 T HA 0.710 5.059 4.350 -0.000 0.000 0.292 122 T C -0.849 173.815 174.700 -0.060 0.000 1.055 122 T CA -0.700 61.322 62.100 -0.131 0.000 1.009 122 T CB 1.947 70.720 68.868 -0.158 0.000 1.118 122 T HN 0.553 nan 8.240 nan 0.000 0.497 123 Y N -1.352 118.818 120.300 -0.216 0.000 2.655 123 Y HA 0.848 5.398 4.550 -0.000 0.000 0.336 123 Y C -2.080 173.822 175.900 0.003 0.000 1.154 123 Y CA -2.178 55.838 58.100 -0.139 0.000 1.055 123 Y CB 1.361 39.647 38.460 -0.290 0.000 1.295 123 Y HN 1.007 nan 8.280 nan 0.000 0.465 124 W N 4.130 125.358 121.300 -0.120 0.000 3.132 124 W HA 0.621 5.281 4.660 -0.000 0.000 0.337 124 W C -2.189 174.285 176.519 -0.075 0.000 1.082 124 W CA -2.094 55.112 57.345 -0.232 0.000 1.242 124 W CB 1.335 30.685 29.460 -0.183 0.000 1.354 124 W HN 0.545 nan 8.180 nan 0.000 0.461 125 I N 6.445 126.941 120.570 -0.123 0.000 2.372 125 I HA -0.005 4.165 4.170 -0.000 0.000 0.298 125 I C 1.571 177.323 176.117 -0.607 0.000 1.137 125 I CA 0.320 61.441 61.300 -0.298 0.000 1.314 125 I CB 0.346 38.285 38.000 -0.101 0.000 1.444 125 I HN 0.712 nan 8.210 nan 0.000 0.541 126 Q N 4.975 124.185 119.800 -0.982 0.000 2.046 126 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 126 Q C 0.310 176.152 176.000 -0.265 0.000 0.975 126 Q CA 1.530 56.741 55.803 -0.986 0.000 0.836 126 Q CB 0.451 28.570 28.738 -1.032 0.000 0.896 126 Q HN 0.891 nan 8.270 nan 0.000 0.428 127 N N -2.911 115.668 118.700 -0.201 0.000 3.278 127 N HA 0.245 4.985 4.740 -0.000 0.000 0.307 127 N C -1.502 173.958 175.510 -0.082 0.000 1.551 127 N CA -0.609 52.463 53.050 0.036 0.000 0.794 127 N CB 0.320 38.890 38.487 0.137 0.000 1.770 127 N HN -0.067 nan 8.380 nan 0.000 0.612 128 Y N -1.522 118.872 120.300 0.157 0.000 2.698 128 Y HA 0.682 5.232 4.550 -0.000 0.000 0.332 128 Y C 0.329 175.953 175.900 -0.461 0.000 1.119 128 Y CA -1.033 57.053 58.100 -0.024 0.000 1.109 128 Y CB 1.554 40.001 38.460 -0.022 0.000 1.308 128 Y HN 0.601 nan 8.280 nan 0.000 0.499 129 S N -0.070 115.202 115.700 -0.713 0.000 2.565 129 S HA 0.198 4.667 4.470 -0.000 0.000 0.290 129 S C 0.625 175.086 174.600 -0.232 0.000 1.150 129 S CA -0.523 57.241 58.200 -0.726 0.000 1.058 129 S CB 0.700 63.292 63.200 -1.014 0.000 1.032 129 S HN 0.761 nan 8.310 nan 0.000 0.510 130 E N 2.084 122.216 120.200 -0.112 0.000 2.418 130 E HA -0.095 4.254 4.350 -0.000 0.000 0.197 130 E C 0.107 176.687 176.600 -0.032 0.000 1.026 130 E CA 0.755 57.129 56.400 -0.044 0.000 0.862 130 E CB -0.106 29.589 29.700 -0.010 0.000 0.799 130 E HN 0.589 nan 8.360 nan 0.000 0.518 131 D N 1.173 121.559 120.400 -0.025 0.000 2.137 131 D HA 0.054 4.694 4.640 -0.000 0.000 0.202 131 D C 0.819 177.114 176.300 -0.008 0.000 0.970 131 D CA 0.787 54.790 54.000 0.006 0.000 0.837 131 D CB 0.237 41.079 40.800 0.070 0.000 0.981 131 D HN 0.204 nan 8.370 nan 0.000 0.475 132 L N 0.553 121.757 121.223 -0.031 0.000 2.333 132 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 132 L C -2.447 174.397 176.870 -0.043 0.000 1.010 132 L CA -2.176 52.644 54.840 -0.033 0.000 0.818 132 L CB 2.057 44.096 42.059 -0.033 0.000 1.306 132 L HN -0.322 nan 8.230 nan 0.000 0.430 133 P HA 0.239 nan 4.420 nan 0.000 0.275 133 P C 0.167 177.432 177.300 -0.058 0.000 1.228 133 P CA -0.431 62.633 63.100 -0.060 0.000 0.786 133 P CB 0.751 32.424 31.700 -0.045 0.000 0.927 134 R N 2.094 122.490 120.500 -0.173 0.000 2.115 134 R HA -0.258 4.082 4.340 -0.000 0.000 0.239 134 R C 2.038 178.357 176.300 0.031 0.000 1.133 134 R CA 2.267 58.225 56.100 -0.237 0.000 0.935 134 R CB -1.327 28.675 30.300 -0.496 0.000 0.853 134 R HN 0.560 nan 8.270 nan 0.000 0.433 135 A N 0.670 123.490 122.820 -0.000 0.000 1.896 135 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 135 A C 2.431 180.044 177.584 0.050 0.000 1.206 135 A CA 2.222 54.283 52.037 0.041 0.000 0.647 135 A CB -0.825 18.183 19.000 0.014 0.000 0.828 135 A HN 0.189 nan 8.150 nan 0.000 0.455 136 V N -0.149 119.775 119.914 0.016 0.000 2.358 136 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 136 V C 2.413 178.489 176.094 -0.029 0.000 1.047 136 V CA 1.878 64.173 62.300 -0.009 0.000 1.035 136 V CB -0.625 31.183 31.823 -0.025 0.000 0.658 136 V HN 0.569 nan 8.190 nan 0.000 0.452 137 I N 0.050 120.623 120.570 0.005 0.000 2.202 137 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 137 I C 2.334 178.451 176.117 0.001 0.000 1.091 137 I CA 1.518 62.774 61.300 -0.075 0.000 1.368 137 I CB -0.469 37.631 38.000 0.167 0.000 1.058 137 I HN 0.326 nan 8.210 nan 0.000 0.410 138 D N 0.710 121.265 120.400 0.257 0.000 2.092 138 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 138 D C 1.730 178.189 176.300 0.264 0.000 0.994 138 D CA 1.714 55.931 54.000 0.361 0.000 0.828 138 D CB -0.540 40.469 40.800 0.348 0.000 0.963 138 D HN 0.328 nan 8.370 nan 0.000 0.450 139 D N 0.428 120.917 120.400 0.148 0.000 2.123 139 D HA -0.119 4.520 4.640 -0.000 0.000 0.196 139 D C 1.919 178.255 176.300 0.060 0.000 0.992 139 D CA 1.750 55.809 54.000 0.099 0.000 0.833 139 D CB -0.110 40.713 40.800 0.037 0.000 0.954 139 D HN 0.106 nan 8.370 nan 0.000 0.455 140 A N -0.338 122.466 122.820 -0.027 0.000 1.851 140 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 140 A C 2.132 179.779 177.584 0.105 0.000 1.195 140 A CA 1.481 53.481 52.037 -0.061 0.000 0.622 140 A CB -1.263 17.595 19.000 -0.238 0.000 0.831 140 A HN 0.312 nan 8.150 nan 0.000 0.444 141 F N 0.260 120.297 119.950 0.144 0.000 2.126 141 F HA -0.128 4.398 4.527 -0.000 0.000 0.299 141 F C 2.862 178.744 175.800 0.137 0.000 1.096 141 F CA 0.576 58.667 58.000 0.153 0.000 1.255 141 F CB -1.130 37.985 39.000 0.192 0.000 0.997 141 F HN 0.274 nan 8.300 nan 0.000 0.479 142 A N 0.419 123.477 122.820 0.396 0.000 1.865 142 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 142 A C 2.377 180.123 177.584 0.269 0.000 1.191 142 A CA 1.961 54.205 52.037 0.345 0.000 0.623 142 A CB -0.794 18.387 19.000 0.302 0.000 0.826 142 A HN 0.347 nan 8.150 nan 0.000 0.444 143 R N -0.531 120.096 120.500 0.212 0.000 2.120 143 R HA -0.075 4.264 4.340 -0.000 0.000 0.234 143 R C 2.440 178.966 176.300 0.376 0.000 1.123 143 R CA 1.096 57.311 56.100 0.191 0.000 0.975 143 R CB -0.517 29.750 30.300 -0.055 0.000 0.866 143 R HN 0.536 nan 8.270 nan 0.000 0.446 144 A N 0.985 124.069 122.820 0.440 0.000 1.877 144 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 144 A C 1.852 179.503 177.584 0.112 0.000 1.186 144 A CA 1.283 53.482 52.037 0.270 0.000 0.620 144 A CB -0.570 18.573 19.000 0.240 0.000 0.822 144 A HN 0.182 nan 8.150 nan 0.000 0.443 145 F N 0.141 120.121 119.950 0.051 0.000 2.186 145 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 145 F C 2.800 178.559 175.800 -0.069 0.000 1.090 145 F CA 0.595 58.367 58.000 -0.380 0.000 1.307 145 F CB -0.785 37.619 39.000 -0.994 0.000 1.019 145 F HN 0.251 nan 8.300 nan 0.000 0.489 146 A N 0.301 123.268 122.820 0.245 0.000 1.986 146 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 146 A C 2.294 179.979 177.584 0.168 0.000 1.171 146 A CA 1.563 53.739 52.037 0.231 0.000 0.640 146 A CB -1.136 17.972 19.000 0.181 0.000 0.811 146 A HN 0.413 nan 8.150 nan 0.000 0.451 147 L N -2.561 118.700 121.223 0.064 0.000 2.012 147 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 147 L C 2.684 179.496 176.870 -0.096 0.000 1.073 147 L CA 1.784 56.550 54.840 -0.124 0.000 0.748 147 L CB -0.634 41.180 42.059 -0.409 0.000 0.891 147 L HN 0.662 nan 8.230 nan 0.000 0.431 148 W N -0.062 121.321 121.300 0.139 0.000 2.409 148 W HA -0.146 4.514 4.660 -0.000 0.000 0.299 148 W C 2.810 179.466 176.519 0.229 0.000 1.203 148 W CA 0.864 58.317 57.345 0.181 0.000 1.298 148 W CB -0.639 28.948 29.460 0.212 0.000 1.127 148 W HN 0.147 nan 8.180 nan 0.000 0.528 149 S N 0.194 116.249 115.700 0.593 0.000 2.653 149 S HA 0.164 4.634 4.470 -0.000 0.000 0.233 149 S C 1.413 176.139 174.600 0.209 0.000 0.970 149 S CA 0.707 59.140 58.200 0.389 0.000 0.947 149 S CB -0.411 63.070 63.200 0.468 0.000 0.771 149 S HN 0.173 nan 8.310 nan 0.000 0.538 150 A N 0.897 123.830 122.820 0.188 0.000 2.197 150 A HA 0.470 4.790 4.320 -0.000 0.000 0.210 150 A C 1.886 179.526 177.584 0.094 0.000 1.180 150 A CA 0.495 52.599 52.037 0.112 0.000 0.846 150 A CB -0.038 19.011 19.000 0.082 0.000 0.884 150 A HN 1.019 nan 8.150 nan 0.000 0.487 151 V N -2.878 117.112 119.914 0.126 0.000 3.645 151 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 151 V C 0.566 176.734 176.094 0.123 0.000 1.356 151 V CA 1.003 63.373 62.300 0.116 0.000 1.051 151 V CB -0.517 31.384 31.823 0.130 0.000 0.828 151 V HN 0.483 nan 8.190 nan 0.000 0.441 152 T N -2.855 111.775 114.554 0.126 0.000 2.916 152 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 152 T C -2.162 172.520 174.700 -0.029 0.000 1.064 152 T CA -1.337 60.802 62.100 0.064 0.000 1.011 152 T CB 1.783 70.702 68.868 0.085 0.000 1.152 152 T HN 0.059 nan 8.240 nan 0.000 0.510 153 P HA 0.130 nan 4.420 nan 0.000 0.239 153 P C 0.400 177.526 177.300 -0.289 0.000 1.184 153 P CA 0.021 63.016 63.100 -0.175 0.000 0.760 153 P CB -0.012 31.582 31.700 -0.176 0.000 0.884 154 L N 0.522 121.524 121.223 -0.369 0.000 2.467 154 L HA 0.169 4.509 4.340 -0.000 0.000 0.270 154 L C 1.151 177.734 176.870 -0.479 0.000 1.205 154 L CA 0.427 54.961 54.840 -0.510 0.000 0.828 154 L CB 0.116 41.812 42.059 -0.606 0.000 1.101 154 L HN 0.051 nan 8.230 nan 0.000 0.479 155 T N -1.462 112.675 114.554 -0.695 0.000 2.903 155 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 155 T C -0.861 173.270 174.700 -0.947 0.000 1.093 155 T CA -0.691 61.083 62.100 -0.542 0.000 1.002 155 T CB 1.582 70.306 68.868 -0.240 0.000 1.127 155 T HN 0.172 nan 8.240 nan 0.000 0.488 156 F N 0.606 120.487 119.950 -0.114 0.000 2.507 156 F HA 0.581 5.108 4.527 -0.000 0.000 0.328 156 F C 0.351 176.123 175.800 -0.047 0.000 1.136 156 F CA -0.636 57.253 58.000 -0.185 0.000 0.930 156 F CB 2.563 41.314 39.000 -0.415 0.000 1.166 156 F HN 0.630 nan 8.300 nan 0.000 0.436 157 T N 2.977 117.551 114.554 0.033 0.000 2.829 157 T HA 0.424 4.774 4.350 -0.000 0.000 0.280 157 T C -0.305 174.214 174.700 -0.302 0.000 0.999 157 T CA -0.759 61.307 62.100 -0.056 0.000 0.983 157 T CB 1.601 70.417 68.868 -0.088 0.000 0.968 157 T HN 0.513 nan 8.240 nan 0.000 0.446 158 R N 2.170 122.416 120.500 -0.423 0.000 2.441 158 R HA 0.617 4.957 4.340 -0.000 0.000 0.284 158 R C -0.295 175.692 176.300 -0.521 0.000 1.070 158 R CA -0.369 55.243 56.100 -0.813 0.000 1.047 158 R CB 0.328 30.285 30.300 -0.572 0.000 1.016 158 R HN 0.566 nan 8.270 nan 0.000 0.477 159 V N 1.463 120.996 119.914 -0.635 0.000 3.165 159 V HA 0.515 4.635 4.120 -0.000 0.000 0.309 159 V C -1.303 174.320 176.094 -0.785 0.000 1.267 159 V CA -0.819 61.208 62.300 -0.455 0.000 1.067 159 V CB 1.815 33.472 31.823 -0.276 0.000 1.082 159 V HN 0.854 nan 8.190 nan 0.000 0.451 160 Y N 0.864 120.901 120.300 -0.438 0.000 2.666 160 Y HA 0.706 5.256 4.550 -0.000 0.000 0.264 160 Y C 0.599 175.752 175.900 -1.244 0.000 1.054 160 Y CA 0.227 57.824 58.100 -0.838 0.000 1.121 160 Y CB 0.704 38.953 38.460 -0.351 0.000 1.190 160 Y HN 0.939 nan 8.280 nan 0.000 0.587 161 S N -0.984 114.061 115.700 -1.092 0.000 2.607 161 S HA 0.428 4.898 4.470 -0.000 0.000 0.273 161 S C 0.674 174.939 174.600 -0.559 0.000 1.148 161 S CA -1.223 56.466 58.200 -0.852 0.000 0.833 161 S CB 1.631 64.603 63.200 -0.379 0.000 1.130 161 S HN 0.313 nan 8.310 nan 0.000 0.470 162 R N 0.512 120.863 120.500 -0.248 0.000 2.341 162 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 162 R C -0.315 176.015 176.300 0.049 0.000 1.082 162 R CA 0.926 57.088 56.100 0.103 0.000 1.017 162 R CB -1.000 29.386 30.300 0.144 0.000 0.860 162 R HN 0.641 nan 8.270 nan 0.000 0.473 163 D N 1.719 122.089 120.400 -0.051 0.000 2.371 163 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 163 D C 0.595 176.868 176.300 -0.045 0.000 0.986 163 D CA 0.609 54.580 54.000 -0.049 0.000 0.899 163 D CB 0.105 40.854 40.800 -0.085 0.000 0.902 163 D HN 0.335 nan 8.370 nan 0.000 0.530 164 A N 1.010 123.823 122.820 -0.012 0.000 2.445 164 A HA 0.026 4.346 4.320 -0.000 0.000 0.242 164 A C 1.114 178.703 177.584 0.009 0.000 1.075 164 A CA -0.214 51.819 52.037 -0.007 0.000 0.777 164 A CB 0.655 19.702 19.000 0.079 0.000 1.013 164 A HN -0.096 nan 8.150 nan 0.000 0.493 165 D N 0.629 120.976 120.400 -0.088 0.000 2.103 165 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 165 D C 0.283 176.615 176.300 0.053 0.000 0.978 165 D CA 1.546 55.438 54.000 -0.179 0.000 0.829 165 D CB 0.007 40.393 40.800 -0.690 0.000 0.981 165 D HN 0.551 nan 8.370 nan 0.000 0.464 166 I N 1.687 122.298 120.570 0.069 0.000 2.354 166 I HA 0.142 4.311 4.170 -0.000 0.000 0.286 166 I C -0.623 175.611 176.117 0.195 0.000 1.007 166 I CA -0.565 60.845 61.300 0.183 0.000 1.167 166 I CB 2.340 40.450 38.000 0.183 0.000 1.320 166 I HN -0.359 nan 8.210 nan 0.000 0.458 167 V N 7.603 127.628 119.914 0.185 0.000 2.333 167 V HA 0.342 4.462 4.120 -0.000 0.000 0.274 167 V C 0.181 176.312 176.094 0.061 0.000 1.028 167 V CA -0.506 61.878 62.300 0.139 0.000 0.851 167 V CB 1.231 33.159 31.823 0.174 0.000 1.000 167 V HN 0.430 nan 8.190 nan 0.000 0.456 168 I N 4.709 125.250 120.570 -0.048 0.000 2.474 168 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 168 I C 0.154 176.162 176.117 -0.181 0.000 1.048 168 I CA 0.639 61.873 61.300 -0.111 0.000 1.383 168 I CB 0.920 38.693 38.000 -0.380 0.000 1.412 168 I HN 0.708 nan 8.210 nan 0.000 0.531 169 Q N 4.864 124.622 119.800 -0.070 0.000 2.391 169 Q HA 0.515 4.855 4.340 -0.000 0.000 0.279 169 Q C -1.982 173.906 176.000 -0.187 0.000 1.028 169 Q CA -0.634 55.102 55.803 -0.112 0.000 0.836 169 Q CB 1.762 30.447 28.738 -0.088 0.000 1.414 169 Q HN 0.446 nan 8.270 nan 0.000 0.397 170 F N 0.264 120.229 119.950 0.025 0.000 2.480 170 F HA 0.880 5.407 4.527 -0.000 0.000 0.329 170 F C 0.720 176.546 175.800 0.043 0.000 1.091 170 F CA -0.031 58.004 58.000 0.059 0.000 0.972 170 F CB 2.577 41.602 39.000 0.042 0.000 1.150 170 F HN 0.623 nan 8.300 nan 0.000 0.467 171 G N 0.531 109.486 108.800 0.259 0.000 2.601 171 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 171 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 171 G C -2.094 173.013 174.900 0.345 0.000 1.456 171 G CA -0.751 44.493 45.100 0.240 0.000 0.804 171 G HN 0.805 nan 8.290 nan 0.000 0.499 172 V N -1.901 118.230 119.914 0.362 0.000 2.823 172 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 172 V C 1.102 177.431 176.094 0.391 0.000 1.072 172 V CA 0.655 63.170 62.300 0.359 0.000 0.937 172 V CB 0.663 32.619 31.823 0.221 0.000 1.013 172 V HN 2.982 nan 8.190 nan 0.000 0.430 173 A N 3.127 126.177 122.820 0.384 0.000 5.395 173 A HA -0.249 4.071 4.320 -0.000 0.000 0.324 173 A C 0.431 178.144 177.584 0.214 0.000 1.813 173 A CA 1.763 53.958 52.037 0.264 0.000 0.714 173 A CB -2.238 16.859 19.000 0.161 0.000 1.374 173 A HN 1.360 nan 8.150 nan 0.000 0.390 174 E N 1.223 121.472 120.200 0.081 0.000 2.180 174 E HA 0.488 4.838 4.350 -0.000 0.000 0.283 174 E C 0.081 176.675 176.600 -0.010 0.000 1.061 174 E CA 0.743 57.101 56.400 -0.069 0.000 0.861 174 E CB 0.338 30.007 29.700 -0.051 0.000 1.056 174 E HN 0.752 nan 8.360 nan 0.000 0.407 175 H N 1.071 120.163 119.070 0.036 0.000 2.510 175 H HA 0.435 4.991 4.556 -0.000 0.000 0.266 175 H C 0.554 175.882 175.328 0.000 0.000 1.146 175 H CA -0.654 55.413 56.048 0.032 0.000 0.993 175 H CB 0.180 29.969 29.762 0.045 0.000 1.727 175 H HN 0.555 nan 8.280 nan 0.000 0.590 176 G N 2.295 111.029 108.800 -0.110 0.000 2.473 176 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.289 176 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.289 176 G C -0.021 174.863 174.900 -0.026 0.000 1.084 176 G CA 0.397 45.465 45.100 -0.053 0.000 1.215 176 G HN 0.874 nan 8.290 nan 0.000 0.527 177 D N -1.245 119.119 120.400 -0.060 0.000 2.811 177 D HA 0.233 4.873 4.640 -0.000 0.000 0.370 177 D C 1.380 177.697 176.300 0.029 0.000 1.412 177 D CA 0.953 54.993 54.000 0.066 0.000 0.964 177 D CB -0.683 40.271 40.800 0.257 0.000 1.637 177 D HN 1.814 nan 8.370 nan 0.000 0.377 178 G N 0.527 109.232 108.800 -0.159 0.000 2.168 178 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 178 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 178 G C -0.302 174.248 174.900 -0.583 0.000 0.977 178 G CA 0.658 45.541 45.100 -0.360 0.000 0.659 178 G HN 0.425 nan 8.290 nan 0.000 0.533 179 Y N 0.265 120.475 120.300 -0.150 0.000 2.662 179 Y HA 0.442 4.992 4.550 -0.000 0.000 0.358 179 Y C -2.273 173.493 175.900 -0.224 0.000 1.041 179 Y CA -2.236 55.778 58.100 -0.142 0.000 1.184 179 Y CB 1.518 39.880 38.460 -0.163 0.000 1.114 179 Y HN 0.021 nan 8.280 nan 0.000 0.650 180 P HA 0.040 nan 4.420 nan 0.000 0.272 180 P C -0.473 176.843 177.300 0.026 0.000 1.223 180 P CA 0.055 63.087 63.100 -0.112 0.000 0.784 180 P CB 0.735 32.410 31.700 -0.041 0.000 0.923 181 F N 1.092 121.207 119.950 0.274 0.000 2.378 181 F HA 0.136 4.663 4.527 -0.000 0.000 0.325 181 F C 1.821 177.696 175.800 0.125 0.000 1.097 181 F CA -0.157 57.963 58.000 0.201 0.000 1.079 181 F CB 0.372 39.476 39.000 0.172 0.000 1.240 181 F HN 0.385 nan 8.300 nan 0.000 0.519 182 D N -0.079 120.520 120.400 0.331 0.000 2.349 182 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 182 D C 1.018 177.395 176.300 0.129 0.000 1.029 182 D CA 0.881 54.989 54.000 0.179 0.000 0.879 182 D CB 0.059 40.939 40.800 0.133 0.000 0.906 182 D HN 0.699 nan 8.370 nan 0.000 0.528 183 G N 1.412 110.296 108.800 0.141 0.000 2.545 183 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.216 183 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.216 183 G C -0.543 174.372 174.900 0.025 0.000 1.314 183 G CA -0.354 44.796 45.100 0.083 0.000 0.906 183 G HN 0.419 nan 8.290 nan 0.000 0.563 184 K N 0.919 121.326 120.400 0.012 0.000 2.524 184 K HA 0.257 4.577 4.320 -0.000 0.000 0.279 184 K C 0.812 177.407 176.600 -0.007 0.000 0.993 184 K CA 0.948 57.227 56.287 -0.012 0.000 1.030 184 K CB -0.120 32.376 32.500 -0.006 0.000 0.891 184 K HN 0.718 nan 8.250 nan 0.000 0.488 185 D N 1.085 121.479 120.400 -0.010 0.000 4.111 185 D HA -0.266 4.374 4.640 -0.000 0.000 0.290 185 D C 0.749 177.025 176.300 -0.040 0.000 2.255 185 D CA 1.617 55.623 54.000 0.010 0.000 1.109 185 D CB -1.008 39.821 40.800 0.049 0.000 1.034 185 D HN 0.945 nan 8.370 nan 0.000 1.222 186 G N -0.827 107.959 108.800 -0.023 0.000 2.536 186 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 186 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 186 G C -0.113 174.748 174.900 -0.065 0.000 1.152 186 G CA 0.373 45.462 45.100 -0.019 0.000 0.970 186 G HN 0.770 nan 8.290 nan 0.000 0.549 187 L N 1.459 122.671 121.223 -0.018 0.000 2.426 187 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 187 L C 1.688 178.466 176.870 -0.154 0.000 1.169 187 L CA 0.437 55.266 54.840 -0.018 0.000 0.836 187 L CB 1.111 43.258 42.059 0.147 0.000 1.112 187 L HN 0.518 nan 8.230 nan 0.000 0.465 188 L N 3.191 124.282 121.223 -0.220 0.000 2.388 188 L HA 0.509 4.849 4.340 -0.000 0.000 0.209 188 L C 0.505 177.248 176.870 -0.212 0.000 1.061 188 L CA 0.420 55.070 54.840 -0.317 0.000 0.834 188 L CB -0.150 41.648 42.059 -0.435 0.000 1.029 188 L HN 0.732 nan 8.230 nan 0.000 0.473 189 A N -0.735 121.979 122.820 -0.177 0.000 2.567 189 A HA 0.533 4.853 4.320 -0.000 0.000 0.291 189 A C -1.569 175.961 177.584 -0.090 0.000 1.048 189 A CA -0.633 51.238 52.037 -0.277 0.000 0.661 189 A CB 0.809 19.473 19.000 -0.561 0.000 1.288 189 A HN 0.344 nan 8.150 nan 0.000 0.424 190 H N -0.547 118.491 119.070 -0.054 0.000 2.851 190 H HA 0.888 5.443 4.556 -0.000 0.000 0.372 190 H C -0.669 174.422 175.328 -0.396 0.000 1.158 190 H CA -0.666 55.254 56.048 -0.213 0.000 1.159 190 H CB 2.039 31.652 29.762 -0.248 0.000 1.757 190 H HN 1.436 nan 8.280 nan 0.000 0.546 191 A N 2.489 125.156 122.820 -0.256 0.000 2.449 191 A HA 0.572 4.892 4.320 -0.000 0.000 0.302 191 A C -1.690 175.653 177.584 -0.400 0.000 1.048 191 A CA -0.741 51.143 52.037 -0.254 0.000 0.708 191 A CB 1.292 20.247 19.000 -0.076 0.000 1.274 191 A HN 0.459 nan 8.150 nan 0.000 0.410 192 F N 2.170 122.015 119.950 -0.175 0.000 2.399 192 F HA 0.561 5.088 4.527 -0.000 0.000 0.328 192 F C -1.709 174.013 175.800 -0.130 0.000 1.084 192 F CA -2.242 55.648 58.000 -0.182 0.000 1.053 192 F CB 1.040 39.935 39.000 -0.174 0.000 1.209 192 F HN 0.331 nan 8.300 nan 0.000 0.502 193 P HA 0.174 nan 4.420 nan 0.000 0.274 193 P C -2.733 174.422 177.300 -0.241 0.000 1.246 193 P CA -1.550 61.476 63.100 -0.123 0.000 0.795 193 P CB 0.200 31.808 31.700 -0.153 0.000 1.006 194 P HA 0.139 nan 4.420 nan 0.000 0.266 194 P C 0.421 177.305 177.300 -0.693 0.000 1.180 194 P CA 1.409 63.767 63.100 -1.236 0.000 0.765 194 P CB -0.174 30.524 31.700 -1.669 0.000 0.806 195 G N 1.930 110.397 108.800 -0.556 0.000 2.359 195 G HA2 0.251 4.211 3.960 -0.000 0.000 0.293 195 G HA3 0.251 4.211 3.960 -0.000 0.000 0.293 195 G C -3.338 171.617 174.900 0.090 0.000 1.300 195 G CA -0.823 44.189 45.100 -0.145 0.000 0.888 195 G HN 0.393 nan 8.290 nan 0.000 0.541 196 P HA 0.567 nan 4.420 nan 0.000 0.278 196 P C 1.033 178.362 177.300 0.048 0.000 1.258 196 P CA 1.250 64.401 63.100 0.085 0.000 0.811 196 P CB 1.307 33.037 31.700 0.050 0.000 1.063 197 G N 1.561 110.392 108.800 0.050 0.000 2.547 197 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.271 197 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.271 197 G C 0.913 175.812 174.900 -0.002 0.000 1.209 197 G CA 0.018 45.130 45.100 0.019 0.000 0.959 197 G HN 0.479 nan 8.290 nan 0.000 0.563 198 I N 2.117 122.631 120.570 -0.094 0.000 2.502 198 I HA -0.061 4.108 4.170 -0.000 0.000 0.258 198 I C 1.343 177.267 176.117 -0.323 0.000 1.172 198 I CA 1.490 62.648 61.300 -0.237 0.000 1.430 198 I CB -1.011 36.727 38.000 -0.436 0.000 1.086 198 I HN 0.411 nan 8.210 nan 0.000 0.440 199 Q N 0.489 120.185 119.800 -0.174 0.000 2.286 199 Q HA 0.169 4.509 4.340 -0.000 0.000 0.290 199 Q C 1.271 177.351 176.000 0.133 0.000 1.049 199 Q CA 1.037 56.813 55.803 -0.044 0.000 0.923 199 Q CB 0.118 28.837 28.738 -0.031 0.000 1.183 199 Q HN 0.553 nan 8.270 nan 0.000 0.383 200 G N 2.874 111.794 108.800 0.201 0.000 2.217 200 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.246 200 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.246 200 G C -0.209 174.871 174.900 0.301 0.000 0.990 200 G CA 0.083 45.394 45.100 0.352 0.000 0.627 200 G HN 0.573 nan 8.290 nan 0.000 0.522 201 D N 1.026 121.551 120.400 0.210 0.000 2.362 201 D HA 0.607 5.247 4.640 -0.000 0.000 0.242 201 D C 0.501 176.803 176.300 0.003 0.000 1.132 201 D CA 1.135 55.203 54.000 0.112 0.000 0.907 201 D CB 1.312 42.136 40.800 0.039 0.000 1.195 201 D HN 0.891 nan 8.370 nan 0.000 0.429 202 A N 1.988 124.758 122.820 -0.083 0.000 2.335 202 A HA 0.518 4.838 4.320 -0.000 0.000 0.304 202 A C -1.169 176.261 177.584 -0.258 0.000 1.118 202 A CA -0.648 51.263 52.037 -0.210 0.000 0.757 202 A CB 0.512 19.491 19.000 -0.035 0.000 1.188 202 A HN 0.687 nan 8.150 nan 0.000 0.460 203 H N 1.177 120.085 119.070 -0.269 0.000 2.547 203 H HA 0.537 5.093 4.556 -0.000 0.000 0.342 203 H C -1.472 173.508 175.328 -0.579 0.000 1.048 203 H CA -0.516 55.359 56.048 -0.287 0.000 1.204 203 H CB 1.653 31.374 29.762 -0.067 0.000 1.493 203 H HN 0.571 nan 8.280 nan 0.000 0.511 204 F N 1.004 120.725 119.950 -0.382 0.000 2.420 204 F HA 0.103 4.630 4.527 -0.000 0.000 0.342 204 F C 0.527 176.091 175.800 -0.393 0.000 1.113 204 F CA -1.064 56.647 58.000 -0.482 0.000 1.059 204 F CB 0.998 39.452 39.000 -0.911 0.000 1.128 204 F HN 0.536 nan 8.300 nan 0.000 0.475 205 D N 1.983 122.031 120.400 -0.587 0.000 2.338 205 D HA -0.009 4.631 4.640 -0.000 0.000 0.255 205 D C 0.520 176.922 176.300 0.171 0.000 1.237 205 D CA 0.195 53.714 54.000 -0.800 0.000 0.883 205 D CB 0.453 40.538 40.800 -1.190 0.000 1.087 205 D HN 0.428 nan 8.370 nan 0.000 0.485 206 D N 2.497 123.077 120.400 0.300 0.000 2.338 206 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 206 D C 0.133 176.541 176.300 0.180 0.000 1.095 206 D CA 0.237 54.492 54.000 0.424 0.000 0.888 206 D CB 0.193 41.197 40.800 0.341 0.000 0.899 206 D HN 0.401 nan 8.370 nan 0.000 0.525 207 D N 0.280 120.722 120.400 0.069 0.000 2.325 207 D HA 0.021 4.661 4.640 -0.000 0.000 0.225 207 D C -0.131 176.120 176.300 -0.083 0.000 1.096 207 D CA 0.277 54.284 54.000 0.011 0.000 0.844 207 D CB 0.502 41.319 40.800 0.028 0.000 0.925 207 D HN 0.285 nan 8.370 nan 0.000 0.513 208 E N 0.865 120.947 120.200 -0.196 0.000 2.199 208 E HA 0.198 4.548 4.350 -0.000 0.000 0.269 208 E C -0.292 175.949 176.600 -0.599 0.000 0.899 208 E CA -1.125 55.020 56.400 -0.426 0.000 0.772 208 E CB 2.697 31.921 29.700 -0.793 0.000 1.155 208 E HN -0.040 nan 8.360 nan 0.000 0.408 209 L N 2.847 123.831 121.223 -0.399 0.000 2.418 209 L HA 0.172 4.512 4.340 -0.000 0.000 0.274 209 L C -1.186 175.444 176.870 -0.401 0.000 1.135 209 L CA 0.097 54.754 54.840 -0.305 0.000 0.870 209 L CB -0.104 41.834 42.059 -0.203 0.000 1.154 209 L HN 0.420 nan 8.230 nan 0.000 0.462 210 W N 5.224 126.535 121.300 0.019 0.000 2.433 210 W HA 0.680 5.339 4.660 -0.000 0.000 0.315 210 W C 0.538 177.048 176.519 -0.015 0.000 1.087 210 W CA -0.271 57.086 57.345 0.021 0.000 1.205 210 W CB 1.740 31.199 29.460 -0.001 0.000 1.288 210 W HN 0.679 nan 8.180 nan 0.000 0.504 211 S N 1.544 117.398 115.700 0.257 0.000 3.070 211 S HA 0.783 5.253 4.470 -0.000 0.000 0.320 211 S C -1.522 173.175 174.600 0.163 0.000 1.215 211 S CA -0.528 57.753 58.200 0.134 0.000 0.956 211 S CB 0.301 63.527 63.200 0.043 0.000 1.337 211 S HN 0.361 nan 8.310 nan 0.000 0.639 212 L N 0.428 121.719 121.223 0.113 0.000 2.479 212 L HA 0.688 5.028 4.340 -0.000 0.000 0.255 212 L C 0.599 177.540 176.870 0.118 0.000 1.026 212 L CA -0.255 54.685 54.840 0.166 0.000 0.842 212 L CB 1.458 43.585 42.059 0.113 0.000 1.444 212 L HN 1.071 nan 8.230 nan 0.000 0.409 213 G N 1.084 110.039 108.800 0.259 0.000 2.668 213 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.266 213 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.266 213 G C -0.467 174.151 174.900 -0.471 0.000 1.328 213 G CA -0.496 44.694 45.100 0.150 0.000 0.911 213 G HN 0.514 nan 8.290 nan 0.000 0.567 214 K N 1.203 121.279 120.400 -0.540 0.000 2.355 214 K HA 0.537 4.857 4.320 -0.000 0.000 0.270 214 K C 0.859 177.243 176.600 -0.360 0.000 1.003 214 K CA 1.177 57.075 56.287 -0.649 0.000 0.957 214 K CB 0.485 32.789 32.500 -0.327 0.000 0.939 214 K HN 2.182 nan 8.250 nan 0.000 0.482 392 G N 0.257 108.890 108.800 -0.277 0.000 2.781 392 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.683 392 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.683 392 G C -1.530 173.156 174.900 -0.356 0.000 1.390 392 G CA -0.697 44.205 45.100 -0.330 0.000 0.850 392 G HN 0.359 nan 8.290 nan 0.000 0.557 393 Y N 0.169 120.331 120.300 -0.230 0.000 2.310 393 Y HA 0.574 5.124 4.550 -0.000 0.000 0.326 393 Y C 1.211 177.185 175.900 0.123 0.000 1.151 393 Y CA 0.238 58.216 58.100 -0.203 0.000 1.195 393 Y CB 1.948 40.045 38.460 -0.606 0.000 1.210 393 Y HN 0.692 nan 8.280 nan 0.000 0.483 394 S N 3.597 119.571 115.700 0.456 0.000 2.465 394 S HA 0.036 4.506 4.470 -0.000 0.000 0.280 394 S C 1.020 175.894 174.600 0.456 0.000 1.232 394 S CA -0.658 57.826 58.200 0.475 0.000 1.066 394 S CB 0.005 63.566 63.200 0.601 0.000 0.929 394 S HN 0.719 nan 8.310 nan 0.000 0.494 395 L N 7.367 128.825 121.223 0.391 0.000 2.046 395 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 395 L C 1.784 178.671 176.870 0.029 0.000 1.077 395 L CA 1.989 56.899 54.840 0.118 0.000 0.747 395 L CB -1.077 40.872 42.059 -0.184 0.000 0.896 395 L HN 0.843 nan 8.230 nan 0.000 0.432 396 F N -0.018 119.908 119.950 -0.039 0.000 2.065 396 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 396 F C 2.089 177.899 175.800 0.017 0.000 1.112 396 F CA 2.127 60.102 58.000 -0.043 0.000 1.212 396 F CB -0.685 38.313 39.000 -0.002 0.000 0.975 396 F HN 0.075 nan 8.300 nan 0.000 0.476 397 L N -0.667 120.455 121.223 -0.169 0.000 2.056 397 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 397 L C 2.388 179.233 176.870 -0.042 0.000 1.078 397 L CA 1.151 55.861 54.840 -0.216 0.000 0.749 397 L CB -0.855 41.256 42.059 0.087 0.000 0.901 397 L HN 0.070 nan 8.230 nan 0.000 0.433 398 V N 0.003 119.982 119.914 0.108 0.000 2.358 398 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 398 V C 2.753 178.880 176.094 0.055 0.000 1.047 398 V CA 1.668 64.052 62.300 0.140 0.000 1.035 398 V CB -0.829 31.162 31.823 0.279 0.000 0.658 398 V HN 0.451 nan 8.190 nan 0.000 0.452 399 A N 0.201 123.003 122.820 -0.030 0.000 1.902 399 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 399 A C 2.456 179.559 177.584 -0.802 0.000 1.181 399 A CA 2.178 53.994 52.037 -0.369 0.000 0.623 399 A CB -0.872 17.927 19.000 -0.335 0.000 0.818 399 A HN 0.561 nan 8.150 nan 0.000 0.443 400 A N -0.648 121.931 122.820 -0.401 0.000 1.873 400 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 400 A C 2.023 179.682 177.584 0.126 0.000 1.193 400 A CA 2.340 54.313 52.037 -0.107 0.000 0.629 400 A CB -1.147 17.660 19.000 -0.322 0.000 0.826 400 A HN 0.810 nan 8.150 nan 0.000 0.447 401 H N -0.651 118.386 119.070 -0.055 0.000 2.265 401 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 401 H C 2.287 177.507 175.328 -0.179 0.000 1.084 401 H CA 2.400 58.427 56.048 -0.034 0.000 1.261 401 H CB -0.073 29.680 29.762 -0.015 0.000 1.360 401 H HN 0.394 nan 8.280 nan 0.000 0.487 402 Q N -0.281 119.470 119.800 -0.082 0.000 2.077 402 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 402 Q C 2.287 178.217 176.000 -0.118 0.000 0.989 402 Q CA 1.437 57.140 55.803 -0.166 0.000 0.853 402 Q CB -0.645 27.875 28.738 -0.364 0.000 0.907 402 Q HN 0.509 nan 8.270 nan 0.000 0.418 403 F N 0.226 120.102 119.950 -0.124 0.000 2.333 403 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 403 F C 2.329 177.906 175.800 -0.372 0.000 1.083 403 F CA 0.781 58.670 58.000 -0.186 0.000 1.395 403 F CB -1.321 37.523 39.000 -0.261 0.000 1.056 403 F HN 0.127 nan 8.300 nan 0.000 0.529 404 G N -0.450 108.194 108.800 -0.260 0.000 2.433 404 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 404 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 404 G C 1.587 176.216 174.900 -0.452 0.000 1.186 404 G CA 0.909 45.636 45.100 -0.621 0.000 0.779 404 G HN 0.337 nan 8.290 nan 0.000 0.543 405 H N 0.905 119.813 119.070 -0.270 0.000 2.387 405 H HA 0.055 4.610 4.556 -0.000 0.000 0.299 405 H C 2.915 178.159 175.328 -0.140 0.000 1.090 405 H CA 1.045 56.949 56.048 -0.240 0.000 1.332 405 H CB -0.736 28.864 29.762 -0.270 0.000 1.386 405 H HN 0.382 nan 8.280 nan 0.000 0.516 406 A N 0.918 123.778 122.820 0.066 0.000 2.076 406 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 406 A C 2.378 180.086 177.584 0.206 0.000 1.160 406 A CA 0.940 53.075 52.037 0.165 0.000 0.653 406 A CB -0.680 18.486 19.000 0.277 0.000 0.801 406 A HN 0.319 nan 8.150 nan 0.000 0.455 407 L N -1.884 119.387 121.223 0.079 0.000 2.607 407 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 407 L C 1.567 178.479 176.870 0.070 0.000 1.123 407 L CA 0.538 55.469 54.840 0.153 0.000 0.890 407 L CB 0.136 42.171 42.059 -0.040 0.000 1.103 407 L HN 0.556 nan 8.230 nan 0.000 0.468 408 G N 0.168 108.925 108.800 -0.072 0.000 2.163 408 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 408 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 408 G C 0.113 174.963 174.900 -0.083 0.000 0.991 408 G CA -0.511 44.519 45.100 -0.117 0.000 0.653 408 G HN 0.139 nan 8.290 nan 0.000 0.518 409 L N 1.098 122.268 121.223 -0.088 0.000 2.305 409 L HA 0.450 4.789 4.340 -0.000 0.000 0.281 409 L C 0.598 177.457 176.870 -0.018 0.000 1.085 409 L CA -0.643 54.150 54.840 -0.077 0.000 0.813 409 L CB 1.003 42.975 42.059 -0.146 0.000 1.157 409 L HN 0.130 nan 8.230 nan 0.000 0.436 410 D N 0.663 121.045 120.400 -0.029 0.000 2.511 410 D HA 0.183 4.823 4.640 -0.000 0.000 0.276 410 D C -0.280 176.017 176.300 -0.006 0.000 1.220 410 D CA -0.351 53.617 54.000 -0.053 0.000 1.077 410 D CB 0.577 41.343 40.800 -0.056 0.000 1.126 410 D HN 0.370 nan 8.370 nan 0.000 0.583 411 H N -0.839 118.293 119.070 0.104 0.000 2.629 411 H HA 0.284 4.840 4.556 -0.000 0.000 0.357 411 H C -0.017 175.360 175.328 0.083 0.000 1.121 411 H CA -0.138 55.982 56.048 0.120 0.000 1.406 411 H CB 0.976 30.786 29.762 0.080 0.000 1.456 411 H HN 0.009 nan 8.280 nan 0.000 0.579 412 S N 0.599 116.465 115.700 0.277 0.000 2.578 412 S HA 0.096 4.566 4.470 -0.000 0.000 0.283 412 S C 1.211 175.948 174.600 0.228 0.000 1.195 412 S CA -0.285 58.034 58.200 0.197 0.000 1.050 412 S CB 0.858 64.165 63.200 0.178 0.000 1.012 412 S HN 0.761 nan 8.310 nan 0.000 0.511 413 S N 2.759 118.557 115.700 0.163 0.000 2.478 413 S HA 0.095 4.564 4.470 -0.000 0.000 0.222 413 S C 0.417 175.127 174.600 0.184 0.000 1.008 413 S CA -0.047 58.264 58.200 0.184 0.000 0.928 413 S CB -0.412 62.844 63.200 0.095 0.000 0.781 413 S HN 0.518 nan 8.310 nan 0.000 0.518 414 V N 4.435 124.365 119.914 0.026 0.000 2.446 414 V HA 0.169 4.288 4.120 -0.000 0.000 0.276 414 V C -1.338 174.471 176.094 -0.475 0.000 1.030 414 V CA -1.261 60.904 62.300 -0.224 0.000 1.033 414 V CB 0.637 32.196 31.823 -0.441 0.000 0.993 414 V HN 0.213 nan 8.190 nan 0.000 0.477 415 P HA -0.179 nan 4.420 nan 0.000 0.214 415 P C 1.476 178.289 177.300 -0.813 0.000 1.163 415 P CA 1.129 63.211 63.100 -1.696 0.000 0.883 415 P CB 0.114 31.233 31.700 -0.969 0.000 0.788 416 E N -0.267 119.653 120.200 -0.467 0.000 2.463 416 E HA -0.026 4.324 4.350 -0.000 0.000 0.201 416 E C 0.710 177.201 176.600 -0.182 0.000 1.045 416 E CA 0.423 56.681 56.400 -0.238 0.000 0.872 416 E CB -0.942 28.705 29.700 -0.087 0.000 0.797 416 E HN 0.116 nan 8.360 nan 0.000 0.538 417 A N 1.336 123.963 122.820 -0.321 0.000 2.340 417 A HA 0.289 4.609 4.320 -0.000 0.000 0.268 417 A C 1.033 178.650 177.584 0.055 0.000 1.100 417 A CA -0.503 51.446 52.037 -0.147 0.000 0.803 417 A CB 0.532 19.399 19.000 -0.223 0.000 1.043 417 A HN 0.195 nan 8.150 nan 0.000 0.488 418 L N 2.080 123.362 121.223 0.098 0.000 2.012 418 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 418 L C 1.815 178.876 176.870 0.318 0.000 1.073 418 L CA 1.995 56.917 54.840 0.136 0.000 0.748 418 L CB -0.376 41.710 42.059 0.046 0.000 0.891 418 L HN 0.668 nan 8.230 nan 0.000 0.431 419 M N -0.864 118.913 119.600 0.295 0.000 2.722 419 M HA -0.048 4.432 4.480 -0.000 0.000 0.238 419 M C -0.116 176.488 176.300 0.506 0.000 1.098 419 M CA -0.089 55.408 55.300 0.327 0.000 1.062 419 M CB -1.851 30.846 32.600 0.161 0.000 1.573 419 M HN 0.202 nan 8.290 nan 0.000 0.531 420 Y N 3.953 124.395 120.300 0.238 0.000 2.544 420 Y HA 0.084 4.634 4.550 -0.000 0.000 0.330 420 Y C -1.172 174.792 175.900 0.107 0.000 1.136 420 Y CA -1.846 56.324 58.100 0.117 0.000 1.417 420 Y CB 0.498 38.964 38.460 0.010 0.000 1.229 420 Y HN 0.105 nan 8.280 nan 0.000 0.532 421 P HA -0.232 nan 4.420 nan 0.000 0.222 421 P C 0.204 177.259 177.300 -0.408 0.000 1.142 421 P CA 1.366 64.071 63.100 -0.658 0.000 0.788 421 P CB 0.161 31.282 31.700 -0.965 0.000 0.767 422 M N -0.652 118.724 119.600 -0.373 0.000 2.363 422 M HA 0.318 4.798 4.480 -0.000 0.000 0.343 422 M C -0.618 175.731 176.300 0.082 0.000 1.165 422 M CA -1.152 54.098 55.300 -0.084 0.000 1.046 422 M CB 1.233 33.839 32.600 0.011 0.000 1.648 422 M HN -0.256 nan 8.290 nan 0.000 0.452 423 Y N 4.389 124.681 120.300 -0.014 0.000 2.307 423 Y HA 0.586 5.136 4.550 -0.000 0.000 0.324 423 Y C -0.825 175.134 175.900 0.099 0.000 1.238 423 Y CA -0.166 57.955 58.100 0.035 0.000 1.280 423 Y CB 0.798 39.293 38.460 0.057 0.000 1.248 423 Y HN 0.758 nan 8.280 nan 0.000 0.508 424 R N 5.939 125.857 120.500 -0.971 0.000 4.264 424 R HA 0.129 4.469 4.340 -0.000 0.000 0.269 424 R C -2.205 173.728 176.300 -0.612 0.000 1.051 424 R CA -0.640 55.075 56.100 -0.641 0.000 1.332 424 R CB 0.131 30.303 30.300 -0.214 0.000 1.251 424 R HN 0.710 nan 8.270 nan 0.000 0.538 425 F N 3.466 123.057 119.950 -0.597 0.000 2.538 425 F HA 0.361 4.888 4.527 -0.000 0.000 0.371 425 F C -0.628 175.088 175.800 -0.141 0.000 1.087 425 F CA 1.099 58.944 58.000 -0.259 0.000 1.250 425 F CB 1.106 40.061 39.000 -0.076 0.000 1.110 425 F HN 0.357 nan 8.300 nan 0.000 0.570 426 T N 5.749 119.873 114.554 -0.718 0.000 3.109 426 T HA 0.189 4.539 4.350 -0.000 0.000 0.311 426 T C -0.843 173.513 174.700 -0.574 0.000 1.011 426 T CA -0.835 60.999 62.100 -0.442 0.000 1.026 426 T CB 1.166 69.890 68.868 -0.240 0.000 1.047 426 T HN 0.559 nan 8.240 nan 0.000 0.448 427 E N 1.283 121.282 120.200 -0.335 0.000 2.392 427 E HA 0.529 4.879 4.350 -0.000 0.000 0.259 427 E C 0.828 177.354 176.600 -0.123 0.000 1.108 427 E CA 0.083 56.366 56.400 -0.196 0.000 0.916 427 E CB 0.621 30.320 29.700 -0.002 0.000 0.989 427 E HN 1.012 nan 8.360 nan 0.000 0.432 428 G N 1.684 110.441 108.800 -0.072 0.000 2.655 428 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.680 428 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.680 428 G C -2.645 172.229 174.900 -0.043 0.000 1.302 428 G CA -1.338 43.734 45.100 -0.046 0.000 0.872 428 G HN 0.434 nan 8.290 nan 0.000 0.540 429 P HA 0.225 nan 4.420 nan 0.000 0.256 429 P C -1.637 175.625 177.300 -0.064 0.000 1.173 429 P CA -0.454 62.624 63.100 -0.037 0.000 0.768 429 P CB 0.408 32.082 31.700 -0.043 0.000 0.758 430 P HA -0.067 nan 4.420 nan 0.000 0.216 430 P C 0.130 177.353 177.300 -0.128 0.000 1.153 430 P CA 0.890 63.908 63.100 -0.137 0.000 0.848 430 P CB 0.125 31.688 31.700 -0.229 0.000 0.787 431 L N 0.340 121.462 121.223 -0.169 0.000 2.477 431 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 431 L C 1.031 177.883 176.870 -0.029 0.000 1.157 431 L CA -0.114 54.637 54.840 -0.149 0.000 0.889 431 L CB -0.235 41.685 42.059 -0.232 0.000 1.158 431 L HN 0.239 nan 8.230 nan 0.000 0.473 432 H N 4.438 123.473 119.070 -0.059 0.000 2.482 432 H HA 0.070 4.626 4.556 -0.000 0.000 0.344 432 H C 0.649 175.976 175.328 -0.001 0.000 1.151 432 H CA -0.393 55.638 56.048 -0.028 0.000 1.300 432 H CB 1.484 31.235 29.762 -0.017 0.000 1.494 432 H HN 0.603 nan 8.280 nan 0.000 0.542 433 K N 2.176 122.281 120.400 -0.492 0.000 2.173 433 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 433 K C 1.077 177.732 176.600 0.091 0.000 1.046 433 K CA 2.266 58.432 56.287 -0.202 0.000 0.929 433 K CB 0.012 32.332 32.500 -0.300 0.000 0.720 433 K HN 0.612 nan 8.250 nan 0.000 0.453 434 D N 0.600 121.274 120.400 0.456 0.000 2.077 434 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 434 D C 1.419 177.857 176.300 0.231 0.000 0.986 434 D CA 1.626 55.825 54.000 0.331 0.000 0.829 434 D CB -0.056 40.911 40.800 0.279 0.000 0.983 434 D HN 0.192 nan 8.370 nan 0.000 0.453 435 D N -0.014 120.536 120.400 0.251 0.000 2.116 435 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 435 D C 2.273 178.730 176.300 0.261 0.000 0.998 435 D CA 1.004 55.154 54.000 0.251 0.000 0.836 435 D CB -0.375 40.561 40.800 0.227 0.000 0.951 435 D HN 0.196 nan 8.370 nan 0.000 0.449 436 V N 1.786 121.811 119.914 0.184 0.000 2.720 436 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 436 V C 2.036 178.230 176.094 0.167 0.000 1.082 436 V CA 1.263 63.661 62.300 0.163 0.000 1.101 436 V CB -0.448 31.424 31.823 0.082 0.000 0.693 436 V HN 0.161 nan 8.190 nan 0.000 0.479 437 N N 1.087 119.879 118.700 0.155 0.000 2.182 437 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 437 N C 2.050 177.661 175.510 0.169 0.000 1.036 437 N CA 1.589 54.723 53.050 0.141 0.000 0.850 437 N CB -0.775 37.779 38.487 0.113 0.000 1.010 437 N HN 0.456 nan 8.380 nan 0.000 0.432 438 G N 1.795 110.688 108.800 0.154 0.000 2.476 438 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 438 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 438 G C 1.582 176.603 174.900 0.202 0.000 1.164 438 G CA 0.701 45.883 45.100 0.136 0.000 0.768 438 G HN 0.273 nan 8.290 nan 0.000 0.560 439 I N 0.380 121.097 120.570 0.245 0.000 2.286 439 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 439 I C 2.608 178.893 176.117 0.280 0.000 1.115 439 I CA 0.977 62.449 61.300 0.285 0.000 1.392 439 I CB -0.126 38.135 38.000 0.434 0.000 1.065 439 I HN 0.009 nan 8.210 nan 0.000 0.418 440 R N -0.727 119.915 120.500 0.237 0.000 2.189 440 R HA -0.140 4.200 4.340 -0.000 0.000 0.218 440 R C 2.240 178.633 176.300 0.154 0.000 1.074 440 R CA 0.930 57.141 56.100 0.186 0.000 0.991 440 R CB -0.671 29.720 30.300 0.151 0.000 0.883 440 R HN 0.603 nan 8.270 nan 0.000 0.457 441 H N 0.880 119.992 119.070 0.069 0.000 2.363 441 H HA -0.000 4.556 4.556 -0.000 0.000 0.301 441 H C 1.887 177.199 175.328 -0.027 0.000 1.074 441 H CA 1.124 57.187 56.048 0.025 0.000 1.354 441 H CB 0.114 29.888 29.762 0.019 0.000 1.397 441 H HN 0.110 nan 8.280 nan 0.000 0.516 442 L N -0.281 120.935 121.223 -0.011 0.000 2.007 442 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 442 L C 0.803 177.428 176.870 -0.408 0.000 1.073 442 L CA 0.879 55.538 54.840 -0.302 0.000 0.744 442 L CB -0.280 41.529 42.059 -0.416 0.000 0.898 442 L HN 0.157 nan 8.230 nan 0.000 0.435 443 Y N 0.000 120.320 120.300 0.034 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 443 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758