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 2jaa_1_B DATA FIRST_RESID 123 DATA SEQUENCE LDGDQXISHR ELWAKIANSI NDINEQYLKV YEHAVSSYTQ XYQDFSAVLS DATA SEQUENCE SLAGWISPXX XXXXXVKLQV NSLKKALEEL KEKYKDKPLY PANNTVSQEQ DATA SEQUENCE ANKWLTELGG TIGKVSQKNG GYVVSINXTP IDNXLKSLDN LXXXXXXXXX DATA SEQUENCE NAKYQAWNAG FSAEDETXKN NLQTLVQKYS NANSIFDNLV KVLSSTIS 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 123 L HA 0.000 nan 4.340 nan 0.000 0.249 123 L C 0.000 176.866 176.870 -0.006 0.000 1.165 123 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 123 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 124 D N 2.494 122.891 120.400 -0.006 0.000 2.835 124 D HA -0.143 4.499 4.640 0.005 0.000 0.230 124 D C 0.774 177.071 176.300 -0.006 0.000 1.130 124 D CA 1.409 55.406 54.000 -0.005 0.000 0.738 124 D CB -0.717 40.080 40.800 -0.005 0.000 1.090 124 D HN 0.938 nan 8.370 nan 0.000 0.433 125 G N -0.716 108.081 108.800 -0.006 0.000 2.659 125 G HA2 0.223 4.185 3.960 0.005 0.000 0.197 125 G HA3 0.223 4.185 3.960 0.005 0.000 0.197 125 G C 0.144 175.040 174.900 -0.006 0.000 1.099 125 G CA -0.054 45.043 45.100 -0.006 0.000 0.759 125 G HN 0.302 nan 8.290 nan 0.000 0.715 126 D N 0.247 120.643 120.400 -0.007 0.000 2.340 126 D HA 0.560 5.203 4.640 0.005 0.000 0.240 126 D C -0.184 176.111 176.300 -0.008 0.000 1.001 126 D CA -0.477 53.519 54.000 -0.007 0.000 0.888 126 D CB 1.812 42.608 40.800 -0.006 0.000 1.310 126 D HN 0.014 nan 8.370 nan 0.000 0.474 130 S N -1.074 114.601 115.700 -0.042 0.000 2.925 130 S HA 0.254 4.727 4.470 0.005 0.000 0.262 130 S C -0.121 174.421 174.600 -0.096 0.000 0.725 130 S CA -0.431 57.740 58.200 -0.047 0.000 0.871 130 S CB -0.311 62.829 63.200 -0.100 0.000 1.096 130 S HN 0.578 nan 8.310 nan 0.000 0.551 131 H N 3.343 122.220 119.070 -0.321 0.000 2.292 131 H HA -0.175 4.384 4.556 0.005 0.000 0.292 131 H C 2.224 176.809 175.328 -1.239 0.000 1.100 131 H CA 2.768 58.491 56.048 -0.541 0.000 1.238 131 H CB -0.274 29.282 29.762 -0.343 0.000 1.355 131 H HN 0.693 nan 8.280 nan 0.000 0.484 132 R N 0.636 120.486 120.500 -1.083 0.000 2.105 132 R HA -0.122 4.221 4.340 0.005 0.000 0.239 132 R C 2.081 178.041 176.300 -0.566 0.000 1.135 132 R CA 1.888 57.269 56.100 -1.200 0.000 0.967 132 R CB -0.389 29.556 30.300 -0.590 0.000 0.861 132 R HN 0.391 nan 8.270 nan 0.000 0.442 133 E N 0.786 120.773 120.200 -0.356 0.000 2.150 133 E HA -0.096 4.256 4.350 0.005 0.000 0.193 133 E C 2.006 178.516 176.600 -0.150 0.000 0.985 133 E CA 0.695 56.989 56.400 -0.178 0.000 0.814 133 E CB 0.024 29.650 29.700 -0.123 0.000 0.752 133 E HN 0.353 nan 8.360 nan 0.000 0.466 134 L N 0.153 121.233 121.223 -0.238 0.000 2.017 134 L HA -0.194 4.149 4.340 0.005 0.000 0.208 134 L C 1.965 178.855 176.870 0.034 0.000 1.073 134 L CA 1.362 56.126 54.840 -0.128 0.000 0.745 134 L CB -0.429 41.522 42.059 -0.180 0.000 0.894 134 L HN 0.394 nan 8.230 nan 0.000 0.432 135 W N 0.032 121.316 121.300 -0.028 0.000 2.338 135 W HA -0.166 4.496 4.660 0.005 0.000 0.304 135 W C 2.739 179.247 176.519 -0.018 0.000 1.212 135 W CA 0.892 58.221 57.345 -0.027 0.000 1.264 135 W CB -1.651 27.802 29.460 -0.012 0.000 1.142 135 W HN 0.272 nan 8.180 nan 0.000 0.512 136 A N 0.917 123.845 122.820 0.181 0.000 1.917 136 A HA -0.259 4.064 4.320 0.005 0.000 0.219 136 A C 2.158 179.784 177.584 0.069 0.000 1.182 136 A CA 2.409 54.507 52.037 0.103 0.000 0.633 136 A CB -0.764 18.264 19.000 0.046 0.000 0.819 136 A HN 0.284 nan 8.150 nan 0.000 0.448 137 K N -0.367 120.062 120.400 0.048 0.000 1.985 137 K HA -0.081 4.242 4.320 0.005 0.000 0.210 137 K C 1.925 178.544 176.600 0.032 0.000 1.047 137 K CA 1.611 57.915 56.287 0.028 0.000 0.932 137 K CB -0.522 31.983 32.500 0.010 0.000 0.716 137 K HN 0.582 nan 8.250 nan 0.000 0.439 138 I N 1.322 121.919 120.570 0.045 0.000 2.264 138 I HA -0.257 3.915 4.170 0.005 0.000 0.248 138 I C 2.633 178.757 176.117 0.011 0.000 1.111 138 I CA 1.168 62.480 61.300 0.021 0.000 1.382 138 I CB -0.806 37.212 38.000 0.030 0.000 1.060 138 I HN 0.123 nan 8.210 nan 0.000 0.418 139 A N 1.257 124.106 122.820 0.048 0.000 1.902 139 A HA -0.239 4.084 4.320 0.005 0.000 0.217 139 A C 2.253 179.861 177.584 0.040 0.000 1.181 139 A CA 1.954 54.016 52.037 0.042 0.000 0.623 139 A CB -0.807 18.240 19.000 0.078 0.000 0.818 139 A HN 0.456 nan 8.150 nan 0.000 0.443 140 N N 0.061 118.788 118.700 0.044 0.000 2.084 140 N HA -0.122 4.621 4.740 0.005 0.000 0.190 140 N C 1.973 177.507 175.510 0.041 0.000 1.030 140 N CA 1.665 54.742 53.050 0.045 0.000 0.849 140 N CB -0.200 38.311 38.487 0.039 0.000 1.012 140 N HN 0.377 nan 8.380 nan 0.000 0.423 141 S N 0.970 116.683 115.700 0.021 0.000 2.374 141 S HA -0.088 4.384 4.470 0.005 0.000 0.227 141 S C 2.110 176.720 174.600 0.018 0.000 1.037 141 S CA 0.839 59.045 58.200 0.009 0.000 1.024 141 S CB -0.160 63.030 63.200 -0.017 0.000 0.861 141 S HN 0.316 nan 8.310 nan 0.000 0.456 142 I N 1.342 121.907 120.570 -0.008 0.000 2.226 142 I HA -0.198 3.974 4.170 0.005 0.000 0.245 142 I C 2.363 178.573 176.117 0.154 0.000 1.100 142 I CA 1.067 62.356 61.300 -0.019 0.000 1.374 142 I CB -0.292 37.615 38.000 -0.154 0.000 1.057 142 I HN 0.254 nan 8.210 nan 0.000 0.413 143 N N 0.752 119.528 118.700 0.128 0.000 2.106 143 N HA -0.205 4.538 4.740 0.005 0.000 0.188 143 N C 1.538 177.142 175.510 0.157 0.000 1.029 143 N CA 1.507 54.650 53.050 0.155 0.000 0.848 143 N CB -0.108 38.445 38.487 0.110 0.000 1.007 143 N HN 0.166 nan 8.380 nan 0.000 0.423 144 D N -0.025 120.449 120.400 0.123 0.000 2.092 144 D HA -0.138 4.505 4.640 0.005 0.000 0.193 144 D C 1.929 178.329 176.300 0.167 0.000 0.994 144 D CA 0.822 54.896 54.000 0.123 0.000 0.828 144 D CB -0.329 40.522 40.800 0.085 0.000 0.963 144 D HN 0.189 nan 8.370 nan 0.000 0.450 145 I N 1.947 122.615 120.570 0.164 0.000 2.118 145 I HA -0.259 3.914 4.170 0.005 0.000 0.241 145 I C 2.134 178.457 176.117 0.343 0.000 1.070 145 I CA 1.020 62.448 61.300 0.215 0.000 1.327 145 I CB -1.116 36.983 38.000 0.164 0.000 1.034 145 I HN 0.147 nan 8.210 nan 0.000 0.405 146 N N 0.715 119.634 118.700 0.364 0.000 2.025 146 N HA -0.226 4.516 4.740 0.005 0.000 0.194 146 N C 1.671 177.316 175.510 0.224 0.000 1.044 146 N CA 1.805 55.033 53.050 0.297 0.000 0.851 146 N CB -0.086 38.580 38.487 0.299 0.000 1.036 146 N HN 0.346 nan 8.380 nan 0.000 0.422 147 E N 0.719 121.037 120.200 0.196 0.000 2.038 147 E HA -0.224 4.128 4.350 0.005 0.000 0.195 147 E C 2.081 178.797 176.600 0.194 0.000 1.000 147 E CA 1.256 57.752 56.400 0.159 0.000 0.803 147 E CB -0.536 29.244 29.700 0.133 0.000 0.750 147 E HN 0.577 nan 8.360 nan 0.000 0.448 148 Q N -1.128 118.815 119.800 0.239 0.000 2.172 148 Q HA -0.075 4.267 4.340 0.005 0.000 0.200 148 Q C 1.502 177.773 176.000 0.453 0.000 0.964 148 Q CA 1.039 57.023 55.803 0.301 0.000 0.855 148 Q CB 0.137 29.032 28.738 0.261 0.000 0.918 148 Q HN 0.329 nan 8.270 nan 0.000 0.444 149 Y N -0.895 119.577 120.300 0.286 0.000 2.610 149 Y HA 0.026 4.578 4.550 0.004 0.000 0.234 149 Y C 1.581 177.722 175.900 0.401 0.000 1.050 149 Y CA 0.232 58.571 58.100 0.398 0.000 1.381 149 Y CB 0.207 38.871 38.460 0.340 0.000 1.187 149 Y HN 0.011 nan 8.280 nan 0.000 0.495 150 L N -0.332 121.165 121.223 0.457 0.000 2.465 150 L HA 0.029 4.372 4.340 0.005 0.000 0.224 150 L C 1.621 178.622 176.870 0.218 0.000 1.145 150 L CA 1.045 56.089 54.840 0.340 0.000 0.834 150 L CB -0.475 41.753 42.059 0.282 0.000 0.944 150 L HN 0.079 nan 8.230 nan 0.000 0.451 151 K N 0.507 121.000 120.400 0.156 0.000 2.305 151 K HA 0.077 4.400 4.320 0.005 0.000 0.199 151 K C 1.998 178.616 176.600 0.030 0.000 1.047 151 K CA 0.730 57.069 56.287 0.086 0.000 0.976 151 K CB 0.179 32.726 32.500 0.079 0.000 0.765 151 K HN 0.281 nan 8.250 nan 0.000 0.474 152 V N 0.117 120.024 119.914 -0.011 0.000 2.407 152 V HA -0.187 3.936 4.120 0.005 0.000 0.245 152 V C 1.825 177.707 176.094 -0.354 0.000 1.041 152 V CA 1.374 63.513 62.300 -0.268 0.000 1.040 152 V CB -0.495 31.003 31.823 -0.541 0.000 0.671 152 V HN 0.153 nan 8.190 nan 0.000 0.455 153 Y N 1.345 121.518 120.300 -0.211 0.000 2.206 153 Y HA -0.170 4.383 4.550 0.004 0.000 0.292 153 Y C 2.677 178.341 175.900 -0.394 0.000 1.123 153 Y CA 1.764 59.731 58.100 -0.221 0.000 1.142 153 Y CB -0.384 38.073 38.460 -0.004 0.000 1.006 153 Y HN 0.468 nan 8.280 nan 0.000 0.518 154 E N -0.792 119.293 120.200 -0.192 0.000 2.171 154 E HA -0.310 4.043 4.350 0.005 0.000 0.197 154 E C 2.077 178.553 176.600 -0.207 0.000 0.997 154 E CA 2.029 58.214 56.400 -0.359 0.000 0.810 154 E CB -0.626 29.044 29.700 -0.051 0.000 0.738 154 E HN 0.541 nan 8.360 nan 0.000 0.467 155 H N 0.179 119.140 119.070 -0.181 0.000 2.317 155 H HA 0.123 4.682 4.556 0.004 0.000 0.304 155 H C 2.041 177.290 175.328 -0.131 0.000 1.067 155 H CA 1.752 57.721 56.048 -0.132 0.000 1.352 155 H CB -0.372 29.322 29.762 -0.114 0.000 1.398 155 H HN 0.325 nan 8.280 nan 0.000 0.510 156 A N 0.758 123.579 122.820 0.001 0.000 1.927 156 A HA -0.160 4.162 4.320 0.005 0.000 0.220 156 A C 2.857 180.404 177.584 -0.062 0.000 1.185 156 A CA 2.081 54.093 52.037 -0.041 0.000 0.639 156 A CB -1.019 17.874 19.000 -0.180 0.000 0.820 156 A HN 0.314 nan 8.150 nan 0.000 0.451 157 V N 0.139 119.975 119.914 -0.130 0.000 2.307 157 V HA -0.219 3.904 4.120 0.005 0.000 0.245 157 V C 2.952 178.998 176.094 -0.080 0.000 1.045 157 V CA 2.302 64.538 62.300 -0.106 0.000 1.024 157 V CB -0.917 30.759 31.823 -0.245 0.000 0.651 157 V HN 0.817 nan 8.190 nan 0.000 0.449 158 S N 0.528 116.135 115.700 -0.155 0.000 2.374 158 S HA -0.245 4.228 4.470 0.005 0.000 0.227 158 S C 2.058 176.596 174.600 -0.105 0.000 1.037 158 S CA 2.341 60.457 58.200 -0.140 0.000 1.024 158 S CB -0.490 62.584 63.200 -0.210 0.000 0.861 158 S HN 0.631 nan 8.310 nan 0.000 0.456 159 S N 0.519 116.137 115.700 -0.137 0.000 2.336 159 S HA -0.042 4.431 4.470 0.005 0.000 0.214 159 S C 1.630 176.258 174.600 0.047 0.000 1.032 159 S CA 1.225 59.412 58.200 -0.020 0.000 1.001 159 S CB -1.146 62.058 63.200 0.006 0.000 0.953 159 S HN 0.625 nan 8.310 nan 0.000 0.430 160 Y N 2.493 122.750 120.300 -0.071 0.000 2.151 160 Y HA -0.219 4.333 4.550 0.004 0.000 0.284 160 Y C 2.876 178.743 175.900 -0.055 0.000 1.166 160 Y CA 1.643 59.692 58.100 -0.086 0.000 1.163 160 Y CB -1.054 37.359 38.460 -0.079 0.000 0.974 160 Y HN 0.208 nan 8.280 nan 0.000 0.511 161 T N 0.514 115.100 114.554 0.053 0.000 2.720 161 T HA -0.190 4.163 4.350 0.005 0.000 0.268 161 T C 0.976 175.681 174.700 0.009 0.000 1.037 161 T CA 0.988 63.109 62.100 0.035 0.000 1.144 161 T CB -0.201 68.691 68.868 0.040 0.000 0.864 161 T HN 0.370 nan 8.240 nan 0.000 0.444 165 Q N 0.932 120.698 119.800 -0.058 0.000 2.135 165 Q HA -0.173 4.170 4.340 0.005 0.000 0.204 165 Q C 0.990 176.930 176.000 -0.099 0.000 0.981 165 Q CA 2.335 58.098 55.803 -0.068 0.000 0.856 165 Q CB -0.009 28.734 28.738 0.009 0.000 0.902 165 Q HN 0.483 nan 8.270 nan 0.000 0.425 166 D N -0.687 119.680 120.400 -0.055 0.000 2.178 166 D HA -0.144 4.499 4.640 0.005 0.000 0.202 166 D C 1.243 177.517 176.300 -0.043 0.000 0.974 166 D CA 0.728 54.726 54.000 -0.005 0.000 0.841 166 D CB -0.172 40.693 40.800 0.107 0.000 0.953 166 D HN 0.240 nan 8.370 nan 0.000 0.478 167 F N 0.754 120.545 119.950 -0.266 0.000 2.367 167 F HA 0.005 4.534 4.527 0.004 0.000 0.298 167 F C 2.059 177.653 175.800 -0.343 0.000 1.094 167 F CA 0.679 58.507 58.000 -0.287 0.000 1.409 167 F CB 0.225 39.004 39.000 -0.369 0.000 1.064 167 F HN -0.230 nan 8.300 nan 0.000 0.528 168 S N -0.028 115.436 115.700 -0.394 0.000 2.489 168 S HA 0.092 4.565 4.470 0.005 0.000 0.228 168 S C 2.098 176.538 174.600 -0.267 0.000 0.995 168 S CA 0.642 58.615 58.200 -0.379 0.000 0.934 168 S CB -0.277 62.730 63.200 -0.321 0.000 0.771 168 S HN 0.480 nan 8.310 nan 0.000 0.522 169 A N 0.222 122.914 122.820 -0.215 0.000 2.067 169 A HA 0.136 4.458 4.320 0.005 0.000 0.217 169 A C 2.103 179.579 177.584 -0.181 0.000 1.156 169 A CA 0.662 52.610 52.037 -0.147 0.000 0.683 169 A CB -0.370 18.584 19.000 -0.077 0.000 0.808 169 A HN 0.351 nan 8.150 nan 0.000 0.455 170 V N -0.260 119.500 119.914 -0.257 0.000 2.725 170 V HA -0.046 4.077 4.120 0.005 0.000 0.247 170 V C 2.294 178.159 176.094 -0.381 0.000 1.058 170 V CA 1.064 63.208 62.300 -0.260 0.000 1.080 170 V CB -0.265 31.438 31.823 -0.201 0.000 0.713 170 V HN 0.589 nan 8.190 nan 0.000 0.465 171 L N 0.099 121.051 121.223 -0.451 0.000 2.127 171 L HA -0.177 4.166 4.340 0.005 0.000 0.211 171 L C 2.543 179.251 176.870 -0.270 0.000 1.089 171 L CA 2.010 56.648 54.840 -0.337 0.000 0.757 171 L CB -0.500 41.380 42.059 -0.299 0.000 0.899 171 L HN 0.459 nan 8.230 nan 0.000 0.434 172 S N -0.806 114.735 115.700 -0.266 0.000 2.362 172 S HA -0.113 4.359 4.470 0.005 0.000 0.221 172 S C 2.084 176.473 174.600 -0.353 0.000 1.032 172 S CA 1.119 59.178 58.200 -0.235 0.000 0.973 172 S CB -0.322 62.778 63.200 -0.168 0.000 0.849 172 S HN 0.459 nan 8.310 nan 0.000 0.465 173 S N 3.058 118.491 115.700 -0.445 0.000 2.383 173 S HA -0.082 4.390 4.470 0.005 0.000 0.229 173 S C 1.836 175.542 174.600 -1.490 0.000 1.030 173 S CA 1.159 58.933 58.200 -0.710 0.000 1.002 173 S CB -0.766 62.144 63.200 -0.483 0.000 0.829 173 S HN 0.379 nan 8.310 nan 0.000 0.467 174 L N 2.392 122.844 121.223 -1.284 0.000 2.079 174 L HA 0.084 4.427 4.340 0.005 0.000 0.210 174 L C 2.278 178.792 176.870 -0.594 0.000 1.081 174 L CA 1.697 55.902 54.840 -1.058 0.000 0.752 174 L CB -1.022 40.797 42.059 -0.400 0.000 0.896 174 L HN 0.287 nan 8.230 nan 0.000 0.433 175 A N -0.825 121.738 122.820 -0.428 0.000 2.259 175 A HA 0.127 4.450 4.320 0.005 0.000 0.212 175 A C 1.979 179.433 177.584 -0.217 0.000 1.178 175 A CA 1.032 52.934 52.037 -0.226 0.000 0.734 175 A CB -1.179 17.725 19.000 -0.160 0.000 0.774 175 A HN 0.576 nan 8.150 nan 0.000 0.481 176 G N -2.971 105.601 108.800 -0.380 0.000 3.192 176 G HA2 0.228 4.191 3.960 0.005 0.000 0.239 176 G HA3 0.228 4.191 3.960 0.005 0.000 0.239 176 G C 0.485 175.402 174.900 0.027 0.000 1.084 176 G CA -0.028 44.953 45.100 -0.199 0.000 0.784 176 G HN 0.525 nan 8.290 nan 0.000 0.540 177 W N 1.731 123.017 121.300 -0.024 0.000 3.102 177 W HA 0.468 5.131 4.660 0.005 0.000 0.401 177 W C 0.241 176.732 176.519 -0.048 0.000 1.070 177 W CA -1.480 55.842 57.345 -0.039 0.000 1.921 177 W CB -0.506 28.927 29.460 -0.045 0.000 1.118 177 W HN 0.068 nan 8.180 nan 0.000 0.647 178 I N 0.597 121.235 120.570 0.113 0.000 2.389 178 I HA 0.754 4.927 4.170 0.005 0.000 0.288 178 I C -0.169 175.953 176.117 0.009 0.000 0.999 178 I CA -0.563 60.767 61.300 0.050 0.000 1.129 178 I CB 1.382 39.416 38.000 0.057 0.000 1.288 178 I HN -0.261 nan 8.210 nan 0.000 0.444 179 S N 5.637 121.326 115.700 -0.019 0.000 2.565 179 S HA 0.749 5.222 4.470 0.005 0.000 0.269 179 S C -3.034 171.532 174.600 -0.057 0.000 1.153 179 S CA -0.921 57.260 58.200 -0.032 0.000 0.835 179 S CB 2.313 65.508 63.200 -0.008 0.000 1.122 179 S HN 0.599 nan 8.310 nan 0.000 0.462 189 K N 5.807 126.155 120.400 -0.087 0.000 2.156 189 K HA 0.943 5.266 4.320 0.005 0.000 0.254 189 K C -1.079 175.486 176.600 -0.060 0.000 0.950 189 K CA -0.729 55.514 56.287 -0.074 0.000 0.849 189 K CB 3.177 35.641 32.500 -0.061 0.000 1.100 189 K HN 0.594 nan 8.250 nan 0.000 0.434 190 L N -0.119 121.056 121.223 -0.079 0.000 2.333 190 L HA 0.354 4.697 4.340 0.005 0.000 0.263 190 L C -0.625 176.201 176.870 -0.072 0.000 1.014 190 L CA -0.741 54.071 54.840 -0.047 0.000 0.820 190 L CB 2.348 44.354 42.059 -0.089 0.000 1.352 190 L HN 0.693 nan 8.230 nan 0.000 0.421 191 Q N 2.896 122.664 119.800 -0.054 0.000 3.027 191 Q HA 0.126 4.469 4.340 0.005 0.000 0.260 191 Q C 1.121 176.995 176.000 -0.211 0.000 1.379 191 Q CA 0.145 55.846 55.803 -0.169 0.000 1.038 191 Q CB 0.668 29.229 28.738 -0.294 0.000 1.578 191 Q HN 0.784 nan 8.270 nan 0.000 0.571 192 V N -0.538 119.282 119.914 -0.156 0.000 3.284 192 V HA -0.230 3.893 4.120 0.005 0.000 0.273 192 V C 0.864 176.880 176.094 -0.130 0.000 1.178 192 V CA 1.525 63.745 62.300 -0.133 0.000 1.177 192 V CB -0.504 31.239 31.823 -0.133 0.000 0.793 192 V HN 0.402 nan 8.190 nan 0.000 0.536 193 N N 0.590 119.178 118.700 -0.186 0.000 2.333 193 N HA 0.030 4.773 4.740 0.005 0.000 0.183 193 N C 1.964 177.326 175.510 -0.246 0.000 1.030 193 N CA 1.641 54.586 53.050 -0.174 0.000 0.867 193 N CB -0.054 38.339 38.487 -0.157 0.000 1.027 193 N HN 0.475 nan 8.380 nan 0.000 0.435 194 S N 1.049 116.486 115.700 -0.438 0.000 2.469 194 S HA 0.048 4.521 4.470 0.005 0.000 0.238 194 S C 1.696 175.912 174.600 -0.641 0.000 0.998 194 S CA 0.272 58.101 58.200 -0.619 0.000 0.957 194 S CB -0.063 62.517 63.200 -1.034 0.000 0.764 194 S HN 0.236 nan 8.310 nan 0.000 0.514 195 L N 1.668 122.623 121.223 -0.446 0.000 1.995 195 L HA -0.077 4.266 4.340 0.005 0.000 0.206 195 L C 2.505 179.432 176.870 0.095 0.000 1.098 195 L CA 1.667 56.508 54.840 0.001 0.000 0.762 195 L CB -0.633 41.517 42.059 0.151 0.000 0.900 195 L HN 0.297 nan 8.230 nan 0.000 0.441 196 K N -0.394 120.051 120.400 0.075 0.000 2.074 196 K HA -0.257 4.065 4.320 0.005 0.000 0.209 196 K C 1.734 178.372 176.600 0.063 0.000 1.048 196 K CA 1.481 57.828 56.287 0.099 0.000 0.926 196 K CB -0.382 32.163 32.500 0.076 0.000 0.713 196 K HN -0.010 nan 8.250 nan 0.000 0.444 197 K N 0.672 121.075 120.400 0.004 0.000 2.611 197 K HA 0.108 4.431 4.320 0.005 0.000 0.193 197 K C 0.954 177.564 176.600 0.016 0.000 1.026 197 K CA 0.592 56.877 56.287 -0.003 0.000 1.063 197 K CB -0.158 32.316 32.500 -0.045 0.000 0.839 197 K HN 0.436 nan 8.250 nan 0.000 0.505 198 A N -1.058 121.797 122.820 0.057 0.000 2.066 198 A HA 0.203 4.526 4.320 0.005 0.000 0.198 198 A C 1.737 179.404 177.584 0.138 0.000 1.405 198 A CA -0.153 51.946 52.037 0.104 0.000 0.973 198 A CB -0.048 19.052 19.000 0.168 0.000 1.026 198 A HN 0.213 nan 8.150 nan 0.000 0.474 199 L N -0.273 121.047 121.223 0.162 0.000 2.056 199 L HA -0.095 4.248 4.340 0.005 0.000 0.207 199 L C 2.356 179.313 176.870 0.145 0.000 1.078 199 L CA 1.719 56.672 54.840 0.187 0.000 0.749 199 L CB -0.165 42.027 42.059 0.222 0.000 0.901 199 L HN 0.446 nan 8.230 nan 0.000 0.433 200 E N 0.150 120.417 120.200 0.112 0.000 2.478 200 E HA -0.176 4.176 4.350 0.005 0.000 0.198 200 E C 1.751 178.400 176.600 0.082 0.000 1.046 200 E CA 0.678 57.130 56.400 0.088 0.000 0.870 200 E CB 0.136 29.875 29.700 0.065 0.000 0.818 200 E HN 0.419 nan 8.360 nan 0.000 0.527 201 E N -0.588 119.666 120.200 0.089 0.000 2.318 201 E HA 0.007 4.360 4.350 0.005 0.000 0.193 201 E C 1.680 178.346 176.600 0.110 0.000 0.998 201 E CA 0.079 56.527 56.400 0.080 0.000 0.859 201 E CB 0.209 29.951 29.700 0.070 0.000 0.812 201 E HN 0.305 nan 8.360 nan 0.000 0.492 202 L N 0.731 122.044 121.223 0.151 0.000 2.127 202 L HA -0.056 4.287 4.340 0.005 0.000 0.203 202 L C 2.271 179.296 176.870 0.259 0.000 1.080 202 L CA 0.862 55.840 54.840 0.229 0.000 0.768 202 L CB -0.029 42.153 42.059 0.206 0.000 0.924 202 L HN 0.042 nan 8.230 nan 0.000 0.444 203 K N -0.007 120.495 120.400 0.169 0.000 2.009 203 K HA -0.257 4.066 4.320 0.005 0.000 0.210 203 K C 1.905 178.581 176.600 0.126 0.000 1.049 203 K CA 1.702 58.075 56.287 0.143 0.000 0.929 203 K CB 0.029 32.589 32.500 0.100 0.000 0.714 203 K HN 0.076 nan 8.250 nan 0.000 0.440 204 E N 0.718 120.970 120.200 0.086 0.000 2.160 204 E HA -0.186 4.167 4.350 0.005 0.000 0.195 204 E C 1.679 178.286 176.600 0.011 0.000 0.991 204 E CA 1.264 57.691 56.400 0.044 0.000 0.810 204 E CB 0.008 29.726 29.700 0.030 0.000 0.742 204 E HN 0.183 nan 8.360 nan 0.000 0.466 205 K N -0.896 119.509 120.400 0.008 0.000 2.217 205 K HA -0.095 4.228 4.320 0.005 0.000 0.202 205 K C 0.351 176.738 176.600 -0.355 0.000 1.051 205 K CA 0.874 57.061 56.287 -0.167 0.000 0.952 205 K CB 0.088 32.474 32.500 -0.191 0.000 0.736 205 K HN 0.203 nan 8.250 nan 0.000 0.453 206 Y N 0.583 120.894 120.300 0.017 0.000 2.720 206 Y HA 0.156 4.709 4.550 0.006 0.000 0.268 206 Y C 0.887 176.801 175.900 0.024 0.000 1.142 206 Y CA -0.552 57.559 58.100 0.020 0.000 1.193 206 Y CB 0.764 39.236 38.460 0.019 0.000 1.176 206 Y HN 0.075 nan 8.280 nan 0.000 0.542 207 K N -1.395 119.062 120.400 0.095 0.000 2.262 207 K HA 0.049 4.372 4.320 0.005 0.000 0.200 207 K C 0.635 177.259 176.600 0.040 0.000 1.049 207 K CA 1.404 57.731 56.287 0.068 0.000 0.979 207 K CB 0.305 32.831 32.500 0.043 0.000 0.773 207 K HN 0.049 nan 8.250 nan 0.000 0.474 208 D N 0.631 121.040 120.400 0.015 0.000 2.440 208 D HA 0.082 4.725 4.640 0.005 0.000 0.216 208 D C -0.610 175.695 176.300 0.008 0.000 1.150 208 D CA 0.065 54.064 54.000 -0.001 0.000 0.832 208 D CB 0.563 41.350 40.800 -0.022 0.000 0.992 208 D HN 0.141 nan 8.370 nan 0.000 0.502 209 K N 2.370 122.797 120.400 0.044 0.000 2.354 209 K HA 0.352 4.674 4.320 0.005 0.000 0.257 209 K C -2.694 173.987 176.600 0.135 0.000 1.062 209 K CA -1.515 54.824 56.287 0.087 0.000 0.971 209 K CB 2.009 34.572 32.500 0.104 0.000 1.305 209 K HN -0.013 nan 8.250 nan 0.000 0.449 210 P HA 0.312 nan 4.420 nan 0.000 0.285 210 P C 0.610 177.988 177.300 0.130 0.000 1.269 210 P CA -0.720 62.432 63.100 0.086 0.000 0.844 210 P CB 1.135 32.842 31.700 0.012 0.000 1.094 211 L N 0.094 121.381 121.223 0.107 0.000 2.240 211 L HA 0.094 4.437 4.340 0.005 0.000 0.211 211 L C 0.401 177.297 176.870 0.044 0.000 1.106 211 L CA 1.185 56.090 54.840 0.108 0.000 0.793 211 L CB -0.278 41.799 42.059 0.030 0.000 0.927 211 L HN 0.429 nan 8.230 nan 0.000 0.446 212 Y N -0.160 120.034 120.300 -0.177 0.000 2.409 212 Y HA 0.353 4.906 4.550 0.005 0.000 0.321 212 Y C -3.023 172.771 175.900 -0.177 0.000 1.209 212 Y CA -1.998 55.921 58.100 -0.302 0.000 1.086 212 Y CB 1.765 39.919 38.460 -0.510 0.000 1.320 212 Y HN -0.295 nan 8.280 nan 0.000 0.440 213 P HA 0.337 nan 4.420 nan 0.000 0.287 213 P C -0.174 176.806 177.300 -0.533 0.000 1.270 213 P CA 0.156 62.663 63.100 -0.989 0.000 0.844 213 P CB 1.910 33.016 31.700 -0.989 0.000 1.068 214 A N 3.529 125.999 122.820 -0.584 0.000 1.917 214 A HA -0.169 4.154 4.320 0.005 0.000 0.219 214 A C 0.629 178.035 177.584 -0.296 0.000 1.182 214 A CA 1.577 53.244 52.037 -0.617 0.000 0.633 214 A CB -1.206 17.372 19.000 -0.703 0.000 0.819 214 A HN 0.770 nan 8.150 nan 0.000 0.448 215 N N -1.153 117.396 118.700 -0.253 0.000 2.229 215 N HA 0.456 5.199 4.740 0.005 0.000 0.298 215 N C -0.676 174.736 175.510 -0.164 0.000 1.114 215 N CA -0.814 52.140 53.050 -0.161 0.000 0.776 215 N CB 1.349 39.769 38.487 -0.111 0.000 1.501 215 N HN 0.290 nan 8.380 nan 0.000 0.474 216 N N -0.699 117.929 118.700 -0.120 0.000 5.393 216 N HA -0.180 4.562 4.740 0.005 0.000 0.330 216 N C -0.846 174.587 175.510 -0.129 0.000 0.915 216 N CA 1.149 54.136 53.050 -0.104 0.000 1.070 216 N CB -0.897 37.536 38.487 -0.089 0.000 0.848 216 N HN 0.740 nan 8.380 nan 0.000 0.486 217 T N -3.170 111.324 114.554 -0.100 0.000 2.773 217 T HA 0.840 5.192 4.350 0.005 0.000 0.278 217 T C 0.101 174.765 174.700 -0.060 0.000 1.011 217 T CA -0.001 62.048 62.100 -0.086 0.000 1.014 217 T CB 1.619 70.462 68.868 -0.042 0.000 1.293 217 T HN 1.260 nan 8.240 nan 0.000 0.554 218 V N -2.000 117.921 119.914 0.011 0.000 3.206 218 V HA 0.857 4.980 4.120 0.005 0.000 0.305 218 V C 0.107 176.289 176.094 0.148 0.000 1.257 218 V CA -0.561 61.777 62.300 0.064 0.000 1.057 218 V CB 1.208 33.068 31.823 0.061 0.000 1.075 218 V HN 1.525 nan 8.190 nan 0.000 0.443 219 S N 0.488 116.256 115.700 0.114 0.000 2.566 219 S HA 0.037 4.510 4.470 0.005 0.000 0.280 219 S C 0.984 175.571 174.600 -0.021 0.000 1.343 219 S CA 1.085 59.325 58.200 0.066 0.000 1.036 219 S CB 0.721 63.943 63.200 0.035 0.000 0.866 219 S HN 1.165 nan 8.310 nan 0.000 0.526 220 Q N 1.042 120.659 119.800 -0.306 0.000 2.170 220 Q HA -0.161 4.182 4.340 0.005 0.000 0.203 220 Q C 1.518 177.358 176.000 -0.267 0.000 0.976 220 Q CA 1.860 57.252 55.803 -0.684 0.000 0.858 220 Q CB -0.134 27.869 28.738 -1.225 0.000 0.907 220 Q HN 0.915 nan 8.270 nan 0.000 0.433 221 E N 0.084 120.193 120.200 -0.152 0.000 2.150 221 E HA -0.212 4.141 4.350 0.005 0.000 0.193 221 E C 1.691 178.283 176.600 -0.014 0.000 0.985 221 E CA 1.322 57.678 56.400 -0.074 0.000 0.814 221 E CB 0.018 29.688 29.700 -0.051 0.000 0.752 221 E HN 0.332 nan 8.360 nan 0.000 0.466 222 Q N 0.245 120.068 119.800 0.039 0.000 2.123 222 Q HA 0.090 4.432 4.340 0.005 0.000 0.196 222 Q C 1.960 178.093 176.000 0.221 0.000 0.958 222 Q CA 1.448 57.329 55.803 0.130 0.000 0.841 222 Q CB -0.304 28.553 28.738 0.198 0.000 0.915 222 Q HN 0.193 nan 8.270 nan 0.000 0.455 223 A N 0.329 123.279 122.820 0.218 0.000 1.978 223 A HA -0.213 4.110 4.320 0.005 0.000 0.220 223 A C 1.819 179.516 177.584 0.188 0.000 1.170 223 A CA 1.804 54.010 52.037 0.283 0.000 0.636 223 A CB -0.765 18.378 19.000 0.239 0.000 0.810 223 A HN 0.580 nan 8.150 nan 0.000 0.448 224 N N -0.829 117.918 118.700 0.080 0.000 2.250 224 N HA -0.060 4.683 4.740 0.005 0.000 0.181 224 N C 1.641 177.160 175.510 0.016 0.000 1.017 224 N CA 0.778 53.849 53.050 0.036 0.000 0.866 224 N CB 0.004 38.482 38.487 -0.016 0.000 0.985 224 N HN 0.124 nan 8.380 nan 0.000 0.429 225 K N -0.233 120.162 120.400 -0.007 0.000 2.103 225 K HA -0.121 4.201 4.320 0.005 0.000 0.207 225 K C 1.391 177.879 176.600 -0.187 0.000 1.048 225 K CA 1.062 57.286 56.287 -0.106 0.000 0.930 225 K CB -0.440 31.977 32.500 -0.138 0.000 0.716 225 K HN 0.413 nan 8.250 nan 0.000 0.444 226 W N 0.668 121.881 121.300 -0.144 0.000 2.576 226 W HA 0.100 4.763 4.660 0.004 0.000 0.270 226 W C 1.941 178.354 176.519 -0.177 0.000 1.255 226 W CA -0.034 57.157 57.345 -0.257 0.000 1.314 226 W CB -0.061 29.082 29.460 -0.529 0.000 1.101 226 W HN -0.014 nan 8.180 nan 0.000 0.595 227 L N 0.213 121.517 121.223 0.134 0.000 2.079 227 L HA -0.250 4.092 4.340 0.005 0.000 0.210 227 L C 1.992 178.879 176.870 0.027 0.000 1.081 227 L CA 1.854 56.739 54.840 0.075 0.000 0.752 227 L CB -0.657 41.438 42.059 0.059 0.000 0.896 227 L HN -0.015 nan 8.230 nan 0.000 0.433 228 T N -1.559 112.991 114.554 -0.007 0.000 2.770 228 T HA -0.153 4.200 4.350 0.005 0.000 0.263 228 T C 1.732 176.410 174.700 -0.036 0.000 1.039 228 T CA 0.706 62.787 62.100 -0.033 0.000 1.142 228 T CB -0.198 68.636 68.868 -0.057 0.000 0.868 228 T HN 0.199 nan 8.240 nan 0.000 0.435 229 E N 1.088 121.236 120.200 -0.086 0.000 2.267 229 E HA -0.049 4.303 4.350 0.005 0.000 0.197 229 E C 1.976 178.616 176.600 0.066 0.000 0.998 229 E CA 0.697 57.043 56.400 -0.090 0.000 0.830 229 E CB -0.271 29.154 29.700 -0.460 0.000 0.751 229 E HN 0.497 nan 8.360 nan 0.000 0.491 230 L N -1.965 119.299 121.223 0.068 0.000 2.307 230 L HA 0.103 4.446 4.340 0.005 0.000 0.211 230 L C 1.667 178.538 176.870 0.002 0.000 1.099 230 L CA 0.873 55.735 54.840 0.036 0.000 0.816 230 L CB 0.114 42.163 42.059 -0.017 0.000 0.952 230 L HN 0.283 nan 8.230 nan 0.000 0.455 231 G N -2.006 106.790 108.800 -0.007 0.000 2.425 231 G HA2 -0.062 3.900 3.960 0.005 0.000 0.177 231 G HA3 -0.062 3.900 3.960 0.005 0.000 0.177 231 G C 0.917 175.796 174.900 -0.034 0.000 0.999 231 G CA -0.150 44.934 45.100 -0.026 0.000 0.723 231 G HN 0.404 nan 8.290 nan 0.000 0.491 232 G N -0.428 108.355 108.800 -0.029 0.000 2.855 232 G HA2 -0.313 3.650 3.960 0.005 0.000 0.231 232 G HA3 -0.313 3.650 3.960 0.005 0.000 0.231 232 G C 1.513 176.393 174.900 -0.032 0.000 1.242 232 G CA 2.164 47.250 45.100 -0.023 0.000 0.789 232 G HN 1.717 nan 8.290 nan 0.000 0.517 233 T N 0.576 115.101 114.554 -0.048 0.000 3.160 233 T HA 0.315 4.668 4.350 0.005 0.000 0.257 233 T C 2.330 176.981 174.700 -0.082 0.000 1.147 233 T CA 1.543 63.612 62.100 -0.053 0.000 1.064 233 T CB -0.215 68.622 68.868 -0.051 0.000 0.949 233 T HN 0.385 nan 8.240 nan 0.000 0.526 234 I N 0.598 121.092 120.570 -0.126 0.000 2.270 234 I HA 0.314 4.487 4.170 0.005 0.000 0.239 234 I C 1.674 177.713 176.117 -0.130 0.000 1.080 234 I CA 0.476 61.636 61.300 -0.234 0.000 1.383 234 I CB -0.632 37.150 38.000 -0.365 0.000 1.097 234 I HN 0.216 nan 8.210 nan 0.000 0.420 235 G N 0.797 109.554 108.800 -0.072 0.000 2.644 235 G HA2 0.672 4.635 3.960 0.005 0.000 0.307 235 G HA3 0.672 4.635 3.960 0.005 0.000 0.307 235 G C -1.091 173.822 174.900 0.021 0.000 1.250 235 G CA -0.562 44.534 45.100 -0.006 0.000 0.996 235 G HN 0.162 nan 8.290 nan 0.000 0.489 236 K N -0.175 120.253 120.400 0.046 0.000 2.578 236 K HA 0.456 4.778 4.320 0.005 0.000 0.250 236 K C -0.553 176.097 176.600 0.082 0.000 0.955 236 K CA -0.743 55.578 56.287 0.056 0.000 0.825 236 K CB 1.908 34.437 32.500 0.049 0.000 1.151 236 K HN 0.733 nan 8.250 nan 0.000 0.432 237 V N 1.736 121.712 119.914 0.104 0.000 2.493 237 V HA 0.202 4.324 4.120 0.005 0.000 0.292 237 V C -0.288 175.907 176.094 0.170 0.000 1.016 237 V CA 0.622 63.016 62.300 0.158 0.000 1.097 237 V CB -0.093 31.836 31.823 0.177 0.000 0.947 237 V HN 0.872 nan 8.190 nan 0.000 0.479 238 S N 4.282 120.064 115.700 0.137 0.000 2.594 238 S HA 0.451 4.924 4.470 0.005 0.000 0.296 238 S C -0.536 174.011 174.600 -0.088 0.000 1.124 238 S CA -0.727 57.505 58.200 0.053 0.000 1.011 238 S CB 1.568 64.782 63.200 0.024 0.000 1.016 238 S HN 1.180 nan 8.310 nan 0.000 0.485 239 Q N 1.645 121.274 119.800 -0.286 0.000 2.286 239 Q HA 0.237 4.580 4.340 0.005 0.000 0.290 239 Q C -0.713 175.089 176.000 -0.331 0.000 1.049 239 Q CA 0.338 55.745 55.803 -0.661 0.000 0.923 239 Q CB 0.396 28.740 28.738 -0.656 0.000 1.183 239 Q HN 0.608 nan 8.270 nan 0.000 0.383 240 K N 3.765 123.981 120.400 -0.306 0.000 2.578 240 K HA 0.256 4.579 4.320 0.005 0.000 0.250 240 K C -0.866 175.653 176.600 -0.136 0.000 0.955 240 K CA -0.283 55.905 56.287 -0.164 0.000 0.825 240 K CB 0.674 33.107 32.500 -0.112 0.000 1.151 240 K HN 0.878 nan 8.250 nan 0.000 0.432 241 N N 2.900 121.537 118.700 -0.104 0.000 2.936 241 N HA -0.237 4.505 4.740 0.005 0.000 0.236 241 N C 0.648 176.114 175.510 -0.072 0.000 0.930 241 N CA 2.492 55.498 53.050 -0.074 0.000 0.966 241 N CB -0.955 37.497 38.487 -0.059 0.000 1.090 241 N HN 1.103 nan 8.380 nan 0.000 0.592 242 G N -3.462 105.272 108.800 -0.110 0.000 2.352 242 G HA2 -0.081 3.882 3.960 0.005 0.000 0.204 242 G HA3 -0.081 3.882 3.960 0.005 0.000 0.204 242 G C 0.602 175.452 174.900 -0.084 0.000 1.004 242 G CA 0.353 45.402 45.100 -0.084 0.000 0.648 242 G HN 0.754 nan 8.290 nan 0.000 0.491 243 G N -0.775 107.975 108.800 -0.083 0.000 2.666 243 G HA2 0.601 4.564 3.960 0.005 0.000 0.207 243 G HA3 0.601 4.564 3.960 0.005 0.000 0.207 243 G C -0.494 174.329 174.900 -0.128 0.000 1.481 243 G CA -0.468 44.643 45.100 0.018 0.000 1.071 243 G HN 0.471 nan 8.290 nan 0.000 0.572 244 Y N -2.795 117.500 120.300 -0.008 0.000 2.615 244 Y HA 0.546 5.099 4.550 0.004 0.000 0.341 244 Y C -0.424 175.464 175.900 -0.021 0.000 1.089 244 Y CA -0.693 57.407 58.100 0.001 0.000 1.049 244 Y CB 2.727 41.204 38.460 0.028 0.000 1.296 244 Y HN 0.545 nan 8.280 nan 0.000 0.470 245 V N 0.777 120.776 119.914 0.142 0.000 2.950 245 V HA 0.490 4.613 4.120 0.005 0.000 0.295 245 V C -2.008 174.149 176.094 0.104 0.000 1.297 245 V CA -0.755 61.576 62.300 0.052 0.000 0.962 245 V CB 1.627 33.425 31.823 -0.042 0.000 1.081 245 V HN 0.518 nan 8.190 nan 0.000 0.432 246 V N 5.463 125.457 119.914 0.133 0.000 2.397 246 V HA 0.317 4.440 4.120 0.005 0.000 0.262 246 V C 0.858 177.003 176.094 0.085 0.000 1.047 246 V CA 0.608 62.991 62.300 0.137 0.000 1.003 246 V CB 0.764 32.697 31.823 0.182 0.000 1.037 246 V HN 0.938 nan 8.190 nan 0.000 0.480 247 S N 5.733 121.479 115.700 0.077 0.000 2.499 247 S HA 0.430 4.903 4.470 0.005 0.000 0.279 247 S C 0.120 174.767 174.600 0.079 0.000 1.219 247 S CA -0.521 57.722 58.200 0.071 0.000 1.062 247 S CB 0.832 64.067 63.200 0.059 0.000 0.978 247 S HN 0.690 nan 8.310 nan 0.000 0.489 248 I N 4.909 125.540 120.570 0.102 0.000 2.821 248 I HA -0.040 4.133 4.170 0.005 0.000 0.294 248 I C 0.662 176.841 176.117 0.104 0.000 1.210 248 I CA 0.303 61.676 61.300 0.121 0.000 1.430 248 I CB -0.249 37.865 38.000 0.190 0.000 1.356 248 I HN 0.636 nan 8.210 nan 0.000 0.563 252 P HA 0.140 nan 4.420 nan 0.000 0.217 252 P C 1.446 178.704 177.300 -0.070 0.000 1.154 252 P CA 0.551 63.603 63.100 -0.080 0.000 0.841 252 P CB -0.015 31.602 31.700 -0.137 0.000 0.788 253 I N 0.188 120.724 120.570 -0.057 0.000 2.361 253 I HA -0.185 3.987 4.170 0.005 0.000 0.251 253 I C 1.518 177.667 176.117 0.053 0.000 1.133 253 I CA 1.484 62.788 61.300 0.007 0.000 1.413 253 I CB -1.609 36.406 38.000 0.025 0.000 1.073 253 I HN -0.011 nan 8.210 nan 0.000 0.424 254 D N 0.377 120.799 120.400 0.037 0.000 2.224 254 D HA -0.051 4.592 4.640 0.005 0.000 0.205 254 D C 0.965 177.298 176.300 0.055 0.000 0.965 254 D CA 0.454 54.484 54.000 0.050 0.000 0.852 254 D CB -0.111 40.712 40.800 0.039 0.000 0.947 254 D HN 0.315 nan 8.370 nan 0.000 0.494 258 K N 0.603 121.075 120.400 0.120 0.000 1.965 258 K HA 0.093 4.416 4.320 0.005 0.000 0.214 258 K C 1.803 178.480 176.600 0.128 0.000 1.046 258 K CA 1.792 58.140 56.287 0.102 0.000 0.944 258 K CB -0.359 32.191 32.500 0.083 0.000 0.726 258 K HN 0.184 nan 8.250 nan 0.000 0.441 259 S N 1.459 117.260 115.700 0.168 0.000 2.465 259 S HA -0.130 4.343 4.470 0.005 0.000 0.241 259 S C 1.662 176.421 174.600 0.265 0.000 1.000 259 S CA 0.667 59.002 58.200 0.226 0.000 0.964 259 S CB -0.096 63.273 63.200 0.283 0.000 0.763 259 S HN 0.120 nan 8.310 nan 0.000 0.512 260 L N 0.733 122.106 121.223 0.251 0.000 2.554 260 L HA 0.161 4.504 4.340 0.005 0.000 0.226 260 L C 1.126 178.048 176.870 0.087 0.000 1.137 260 L CA 1.244 56.205 54.840 0.200 0.000 0.863 260 L CB 0.102 42.306 42.059 0.242 0.000 0.985 260 L HN 0.087 nan 8.230 nan 0.000 0.451 261 D N -1.923 118.527 120.400 0.083 0.000 2.520 261 D HA 0.116 4.758 4.640 0.005 0.000 0.223 261 D C 0.277 176.601 176.300 0.039 0.000 1.186 261 D CA 0.110 54.137 54.000 0.046 0.000 0.821 261 D CB 0.343 41.171 40.800 0.046 0.000 1.072 261 D HN 0.278 nan 8.370 nan 0.000 0.518 262 N N 0.739 119.472 118.700 0.056 0.000 2.466 262 N HA 0.242 4.985 4.740 0.005 0.000 0.251 262 N C -0.181 175.350 175.510 0.036 0.000 1.164 262 N CA 0.256 53.335 53.050 0.048 0.000 0.888 262 N CB 1.047 39.573 38.487 0.064 0.000 1.177 262 N HN 0.086 nan 8.380 nan 0.000 0.498 274 A N -0.347 122.553 122.820 0.134 0.000 2.027 274 A HA 0.244 4.567 4.320 0.005 0.000 0.196 274 A C 1.651 179.311 177.584 0.126 0.000 1.573 274 A CA 0.155 52.261 52.037 0.113 0.000 1.097 274 A CB 0.393 19.438 19.000 0.075 0.000 1.196 274 A HN -0.017 nan 8.150 nan 0.000 0.462 275 K N -1.299 119.185 120.400 0.141 0.000 2.352 275 K HA 0.121 4.443 4.320 0.005 0.000 0.194 275 K C 1.356 178.082 176.600 0.211 0.000 1.038 275 K CA 0.668 57.040 56.287 0.141 0.000 1.023 275 K CB 0.126 32.686 32.500 0.101 0.000 0.840 275 K HN 0.620 nan 8.250 nan 0.000 0.519 276 Y N 0.715 121.080 120.300 0.109 0.000 2.347 276 Y HA -0.047 4.505 4.550 0.004 0.000 0.294 276 Y C 2.184 178.221 175.900 0.228 0.000 1.117 276 Y CA 0.979 59.181 58.100 0.170 0.000 1.184 276 Y CB 0.178 38.695 38.460 0.095 0.000 1.047 276 Y HN -0.059 nan 8.280 nan 0.000 0.546 277 Q N 0.873 120.799 119.800 0.211 0.000 2.234 277 Q HA -0.107 4.235 4.340 0.005 0.000 0.206 277 Q C 2.201 178.202 176.000 0.001 0.000 0.980 277 Q CA 1.794 57.639 55.803 0.070 0.000 0.869 277 Q CB -0.311 28.516 28.738 0.149 0.000 0.912 277 Q HN 0.645 nan 8.270 nan 0.000 0.436 278 A N -0.897 121.962 122.820 0.065 0.000 1.843 278 A HA -0.134 4.189 4.320 0.005 0.000 0.213 278 A C 1.796 179.419 177.584 0.065 0.000 1.202 278 A CA 1.046 53.121 52.037 0.064 0.000 0.607 278 A CB -1.327 17.730 19.000 0.095 0.000 0.847 278 A HN 0.686 nan 8.150 nan 0.000 0.445 279 W N 2.123 123.389 121.300 -0.057 0.000 2.315 279 W HA -0.299 4.365 4.660 0.006 0.000 0.323 279 W C 2.061 178.554 176.519 -0.043 0.000 1.233 279 W CA 2.441 59.764 57.345 -0.037 0.000 1.267 279 W CB -0.335 29.097 29.460 -0.047 0.000 1.160 279 W HN 0.501 nan 8.180 nan 0.000 0.474 280 N N 1.013 119.516 118.700 -0.329 0.000 2.149 280 N HA -0.220 4.523 4.740 0.005 0.000 0.188 280 N C 1.687 176.995 175.510 -0.337 0.000 1.019 280 N CA 2.326 54.977 53.050 -0.665 0.000 0.857 280 N CB -0.724 37.449 38.487 -0.522 0.000 0.997 280 N HN 0.333 nan 8.380 nan 0.000 0.426 281 A N 0.326 123.025 122.820 -0.202 0.000 1.908 281 A HA -0.008 4.315 4.320 0.005 0.000 0.218 281 A C 2.320 179.838 177.584 -0.110 0.000 1.181 281 A CA 1.874 53.845 52.037 -0.110 0.000 0.627 281 A CB -1.220 17.748 19.000 -0.054 0.000 0.818 281 A HN 0.507 nan 8.150 nan 0.000 0.445 282 G N -2.587 106.132 108.800 -0.135 0.000 2.683 282 G HA2 0.075 4.038 3.960 0.005 0.000 0.213 282 G HA3 0.075 4.038 3.960 0.005 0.000 0.213 282 G C 1.261 176.062 174.900 -0.165 0.000 1.142 282 G CA 0.737 45.767 45.100 -0.117 0.000 0.793 282 G HN 0.491 nan 8.290 nan 0.000 0.534 283 F N 2.481 122.150 119.950 -0.468 0.000 2.270 283 F HA 0.023 4.552 4.527 0.003 0.000 0.295 283 F C 2.641 178.279 175.800 -0.270 0.000 1.087 283 F CA 1.537 59.236 58.000 -0.501 0.000 1.365 283 F CB 0.236 38.588 39.000 -1.081 0.000 1.056 283 F HN 0.167 nan 8.300 nan 0.000 0.506 284 S N 0.032 115.680 115.700 -0.086 0.000 2.562 284 S HA 0.193 4.666 4.470 0.005 0.000 0.221 284 S C 1.914 176.454 174.600 -0.100 0.000 0.975 284 S CA 0.318 58.483 58.200 -0.058 0.000 0.918 284 S CB -0.361 62.843 63.200 0.005 0.000 0.772 284 S HN 0.362 nan 8.310 nan 0.000 0.531 285 A N 2.290 125.034 122.820 -0.126 0.000 1.903 285 A HA 0.078 4.401 4.320 0.005 0.000 0.213 285 A C 2.241 179.745 177.584 -0.132 0.000 1.185 285 A CA 0.764 52.739 52.037 -0.104 0.000 0.628 285 A CB -0.331 18.617 19.000 -0.086 0.000 0.830 285 A HN 0.388 nan 8.150 nan 0.000 0.446 286 E N 0.299 120.384 120.200 -0.192 0.000 2.150 286 E HA -0.191 4.162 4.350 0.005 0.000 0.193 286 E C 1.465 177.910 176.600 -0.258 0.000 0.985 286 E CA 1.426 57.695 56.400 -0.218 0.000 0.814 286 E CB -0.362 29.183 29.700 -0.257 0.000 0.752 286 E HN 0.721 nan 8.360 nan 0.000 0.466 287 D N 0.874 121.109 120.400 -0.275 0.000 2.219 287 D HA -0.162 4.481 4.640 0.005 0.000 0.205 287 D C 1.716 177.971 176.300 -0.074 0.000 0.970 287 D CA 0.814 54.706 54.000 -0.180 0.000 0.851 287 D CB 0.153 40.939 40.800 -0.024 0.000 0.943 287 D HN -0.090 nan 8.370 nan 0.000 0.488 288 E N -0.563 119.587 120.200 -0.084 0.000 2.435 288 E HA 0.076 4.429 4.350 0.005 0.000 0.195 288 E C 0.256 176.805 176.600 -0.084 0.000 1.029 288 E CA 0.276 56.638 56.400 -0.064 0.000 0.865 288 E CB -0.026 29.645 29.700 -0.050 0.000 0.833 288 E HN 0.176 nan 8.360 nan 0.000 0.510 292 N N 0.923 119.543 118.700 -0.133 0.000 2.135 292 N HA -0.038 4.705 4.740 0.005 0.000 0.186 292 N C 1.263 176.723 175.510 -0.082 0.000 1.027 292 N CA 1.525 54.522 53.050 -0.088 0.000 0.849 292 N CB 0.065 38.510 38.487 -0.070 0.000 1.002 292 N HN 0.124 nan 8.380 nan 0.000 0.425 293 N N 0.756 119.407 118.700 -0.082 0.000 2.137 293 N HA -0.156 4.587 4.740 0.005 0.000 0.190 293 N C 1.553 176.984 175.510 -0.132 0.000 1.017 293 N CA 0.550 53.524 53.050 -0.126 0.000 0.859 293 N CB -0.341 38.042 38.487 -0.173 0.000 1.002 293 N HN 0.275 nan 8.380 nan 0.000 0.428 294 L N 0.515 121.718 121.223 -0.034 0.000 1.973 294 L HA -0.183 4.160 4.340 0.005 0.000 0.208 294 L C 1.909 178.765 176.870 -0.023 0.000 1.073 294 L CA 1.534 56.381 54.840 0.012 0.000 0.746 294 L CB -0.427 41.622 42.059 -0.017 0.000 0.891 294 L HN 0.087 nan 8.230 nan 0.000 0.433 295 Q N -0.253 119.518 119.800 -0.048 0.000 2.152 295 Q HA -0.215 4.127 4.340 0.005 0.000 0.206 295 Q C 2.058 178.050 176.000 -0.013 0.000 0.985 295 Q CA 2.411 58.198 55.803 -0.027 0.000 0.863 295 Q CB -0.827 27.888 28.738 -0.039 0.000 0.904 295 Q HN 0.714 nan 8.270 nan 0.000 0.422 296 T N -2.406 112.133 114.554 -0.025 0.000 2.985 296 T HA -0.051 4.302 4.350 0.005 0.000 0.266 296 T C 1.592 176.296 174.700 0.008 0.000 1.076 296 T CA 0.866 62.958 62.100 -0.015 0.000 1.135 296 T CB -0.123 68.728 68.868 -0.028 0.000 0.890 296 T HN 0.221 nan 8.240 nan 0.000 0.480 297 L N 1.077 122.302 121.223 0.003 0.000 2.209 297 L HA 0.349 4.692 4.340 0.005 0.000 0.207 297 L C 2.357 179.291 176.870 0.107 0.000 1.094 297 L CA 1.024 55.895 54.840 0.052 0.000 0.790 297 L CB -0.544 41.498 42.059 -0.028 0.000 0.932 297 L HN 0.117 nan 8.230 nan 0.000 0.447 298 V N -0.067 119.893 119.914 0.077 0.000 2.759 298 V HA -0.188 3.935 4.120 0.005 0.000 0.256 298 V C 2.624 178.781 176.094 0.105 0.000 1.080 298 V CA 1.352 63.725 62.300 0.122 0.000 1.101 298 V CB -0.613 31.259 31.823 0.082 0.000 0.698 298 V HN 0.525 nan 8.190 nan 0.000 0.477 299 Q N 0.865 120.694 119.800 0.049 0.000 1.984 299 Q HA -0.131 4.211 4.340 0.005 0.000 0.196 299 Q C 2.341 178.324 176.000 -0.028 0.000 0.975 299 Q CA 1.570 57.377 55.803 0.007 0.000 0.827 299 Q CB -0.269 28.469 28.738 -0.000 0.000 0.894 299 Q HN 0.688 nan 8.270 nan 0.000 0.438 300 K N -0.602 119.784 120.400 -0.024 0.000 2.218 300 K HA -0.213 4.110 4.320 0.005 0.000 0.205 300 K C 2.102 178.471 176.600 -0.386 0.000 1.046 300 K CA 1.527 57.740 56.287 -0.124 0.000 0.933 300 K CB -0.518 31.989 32.500 0.011 0.000 0.728 300 K HN 0.284 nan 8.250 nan 0.000 0.454 301 Y N 2.232 122.287 120.300 -0.409 0.000 2.184 301 Y HA -0.268 4.284 4.550 0.004 0.000 0.290 301 Y C 2.908 178.670 175.900 -0.230 0.000 1.129 301 Y CA 1.467 59.309 58.100 -0.430 0.000 1.144 301 Y CB -0.083 38.301 38.460 -0.127 0.000 0.995 301 Y HN 0.175 nan 8.280 nan 0.000 0.513 302 S N 0.646 116.181 115.700 -0.276 0.000 2.402 302 S HA -0.242 4.231 4.470 0.005 0.000 0.233 302 S C 1.633 176.099 174.600 -0.224 0.000 1.030 302 S CA 1.836 59.858 58.200 -0.296 0.000 1.003 302 S CB -0.598 62.521 63.200 -0.134 0.000 0.813 302 S HN 0.572 nan 8.310 nan 0.000 0.477 303 N N 2.142 120.741 118.700 -0.168 0.000 2.171 303 N HA 0.156 4.899 4.740 0.005 0.000 0.184 303 N C 2.047 177.519 175.510 -0.063 0.000 1.021 303 N CA 1.373 54.366 53.050 -0.095 0.000 0.854 303 N CB -1.104 37.346 38.487 -0.062 0.000 0.994 303 N HN 0.596 nan 8.380 nan 0.000 0.426 304 A N 1.540 124.292 122.820 -0.113 0.000 1.940 304 A HA -0.164 4.159 4.320 0.005 0.000 0.219 304 A C 2.040 179.659 177.584 0.058 0.000 1.176 304 A CA 1.380 53.461 52.037 0.072 0.000 0.631 304 A CB -0.464 18.483 19.000 -0.090 0.000 0.814 304 A HN 0.238 nan 8.150 nan 0.000 0.446 305 N N 0.547 119.159 118.700 -0.147 0.000 2.058 305 N HA -0.122 4.621 4.740 0.005 0.000 0.191 305 N C 2.037 177.564 175.510 0.027 0.000 1.037 305 N CA 1.796 54.774 53.050 -0.120 0.000 0.848 305 N CB -0.662 37.644 38.487 -0.302 0.000 1.021 305 N HN 0.505 nan 8.380 nan 0.000 0.422 306 S N 1.992 117.680 115.700 -0.020 0.000 2.365 306 S HA -0.108 4.365 4.470 0.005 0.000 0.225 306 S C 2.113 176.739 174.600 0.043 0.000 1.039 306 S CA 0.926 59.131 58.200 0.008 0.000 1.033 306 S CB -0.430 62.759 63.200 -0.019 0.000 0.887 306 S HN 0.269 nan 8.310 nan 0.000 0.447 307 I N 0.841 121.445 120.570 0.056 0.000 2.118 307 I HA -0.219 3.954 4.170 0.005 0.000 0.241 307 I C 2.249 178.414 176.117 0.079 0.000 1.070 307 I CA 1.723 63.053 61.300 0.050 0.000 1.327 307 I CB -1.068 36.961 38.000 0.048 0.000 1.034 307 I HN 0.244 nan 8.210 nan 0.000 0.405 308 F N 2.466 122.420 119.950 0.006 0.000 2.095 308 F HA -0.275 4.254 4.527 0.004 0.000 0.298 308 F C 2.179 177.977 175.800 -0.003 0.000 1.104 308 F CA 2.021 60.030 58.000 0.015 0.000 1.232 308 F CB -0.283 38.743 39.000 0.044 0.000 0.987 308 F HN 0.076 nan 8.300 nan 0.000 0.475 309 D N 0.202 120.749 120.400 0.245 0.000 2.133 309 D HA -0.225 4.417 4.640 0.005 0.000 0.195 309 D C 1.830 178.119 176.300 -0.019 0.000 0.997 309 D CA 1.848 55.920 54.000 0.119 0.000 0.840 309 D CB -0.695 40.162 40.800 0.095 0.000 0.947 309 D HN 0.442 nan 8.370 nan 0.000 0.452 310 N N -0.345 118.340 118.700 -0.026 0.000 2.188 310 N HA -0.023 4.720 4.740 0.005 0.000 0.184 310 N C 1.809 177.261 175.510 -0.098 0.000 1.018 310 N CA 0.268 53.287 53.050 -0.052 0.000 0.858 310 N CB 0.073 38.538 38.487 -0.036 0.000 0.989 310 N HN 0.092 nan 8.380 nan 0.000 0.426 311 L N 0.348 121.479 121.223 -0.153 0.000 2.017 311 L HA -0.140 4.202 4.340 0.005 0.000 0.208 311 L C 2.011 178.736 176.870 -0.241 0.000 1.073 311 L CA 1.128 55.844 54.840 -0.208 0.000 0.745 311 L CB -0.589 41.294 42.059 -0.293 0.000 0.894 311 L HN 0.124 nan 8.230 nan 0.000 0.432 312 V N -0.411 119.311 119.914 -0.320 0.000 2.343 312 V HA -0.269 3.854 4.120 0.005 0.000 0.247 312 V C 2.615 178.624 176.094 -0.141 0.000 1.051 312 V CA 1.464 63.613 62.300 -0.252 0.000 1.036 312 V CB -0.580 31.110 31.823 -0.222 0.000 0.654 312 V HN 0.364 nan 8.190 nan 0.000 0.451 313 K N 0.052 120.388 120.400 -0.106 0.000 2.063 313 K HA -0.136 4.187 4.320 0.005 0.000 0.208 313 K C 2.112 178.666 176.600 -0.076 0.000 1.048 313 K CA 1.252 57.494 56.287 -0.074 0.000 0.928 313 K CB -0.704 31.764 32.500 -0.054 0.000 0.713 313 K HN 0.420 nan 8.250 nan 0.000 0.442 314 V N 1.415 121.280 119.914 -0.082 0.000 2.261 314 V HA -0.248 3.875 4.120 0.005 0.000 0.246 314 V C 2.433 178.485 176.094 -0.070 0.000 1.047 314 V CA 1.588 63.848 62.300 -0.067 0.000 1.015 314 V CB -0.446 31.338 31.823 -0.064 0.000 0.642 314 V HN 0.205 nan 8.190 nan 0.000 0.446 315 L N -0.494 120.674 121.223 -0.091 0.000 2.141 315 L HA -0.099 4.243 4.340 0.005 0.000 0.209 315 L C 2.484 179.259 176.870 -0.158 0.000 1.094 315 L CA 2.149 56.927 54.840 -0.104 0.000 0.763 315 L CB -0.493 41.498 42.059 -0.113 0.000 0.908 315 L HN 0.258 nan 8.230 nan 0.000 0.437 316 S N -1.316 114.303 115.700 -0.135 0.000 2.377 316 S HA -0.054 4.418 4.470 0.005 0.000 0.223 316 S C 1.679 176.212 174.600 -0.112 0.000 1.030 316 S CA 1.124 59.243 58.200 -0.135 0.000 0.970 316 S CB -0.147 62.994 63.200 -0.099 0.000 0.830 316 S HN 0.557 nan 8.310 nan 0.000 0.473 317 S N 0.650 116.302 115.700 -0.080 0.000 2.851 317 S HA 0.091 4.563 4.470 0.005 0.000 0.227 317 S C 0.949 175.523 174.600 -0.043 0.000 0.958 317 S CA 0.210 58.378 58.200 -0.054 0.000 0.990 317 S CB -0.010 63.166 63.200 -0.041 0.000 0.790 317 S HN 0.425 nan 8.310 nan 0.000 0.509 318 T N 1.693 116.207 114.554 -0.066 0.000 3.043 318 T HA 0.377 4.730 4.350 0.005 0.000 0.272 318 T C -0.069 174.612 174.700 -0.033 0.000 0.990 318 T CA -0.119 61.970 62.100 -0.017 0.000 0.897 318 T CB -0.041 68.842 68.868 0.026 0.000 1.111 318 T HN 0.439 nan 8.240 nan 0.000 0.529 319 I N 0.650 121.139 120.570 -0.135 0.000 2.662 319 I HA 0.372 4.545 4.170 0.005 0.000 0.258 319 I C -0.207 175.826 176.117 -0.141 0.000 1.489 319 I CA -0.804 60.383 61.300 -0.189 0.000 0.931 319 I CB 0.781 38.440 38.000 -0.569 0.000 1.436 319 I HN -0.127 nan 8.210 nan 0.000 0.512 320 S N 0.000 115.663 115.700 -0.062 0.000 2.498 320 S HA 0.000 4.473 4.470 0.005 0.000 0.327 320 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 320 S CB 0.000 63.211 63.200 0.018 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517