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 1dv8_1_A DATA FIRST_RESID 153 DATA SEQUENCE cPVNWVEHER ScYWFSRSGK AWADADNYcR LEDAHLVVVT SWEEQKFVQH DATA SEQUENCE HIGPVNTWMG LHDQNGPWKW VDGTDYETGF KNWRPEQPDD WYGHGLGGGE DATA SEQUENCE DcAHFTDDGR WNDDVcQRPY RWVcETEL 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 153 c HA 0.000 nan 4.570 nan 0.000 0.325 153 c C 0.000 174.036 174.090 -0.090 0.000 1.270 153 c CA 0.000 56.285 56.329 -0.074 0.000 1.963 153 c CB 0.000 42.554 42.510 0.073 0.000 2.134 154 P HA 0.463 nan 4.420 nan 0.000 0.276 154 P C -0.587 176.782 177.300 0.116 0.000 1.252 154 P CA -0.511 62.485 63.100 -0.173 0.000 0.802 154 P CB 0.275 31.685 31.700 -0.483 0.000 1.035 155 V N -0.645 119.366 119.914 0.161 0.000 2.872 155 V HA 0.083 4.053 4.120 -0.250 0.000 0.307 155 V C 0.902 177.254 176.094 0.429 0.000 1.072 155 V CA -0.319 62.125 62.300 0.240 0.000 1.148 155 V CB -0.151 31.771 31.823 0.165 0.000 0.954 155 V HN 0.754 nan 8.190 nan 0.000 0.490 156 N N 0.029 118.955 118.700 0.376 0.000 2.984 156 N HA -0.154 4.436 4.740 -0.250 0.000 0.227 156 N C -0.572 175.208 175.510 0.451 0.000 0.903 156 N CA 1.780 55.067 53.050 0.396 0.000 0.995 156 N CB -0.883 37.887 38.487 0.470 0.000 1.065 156 N HN 0.850 nan 8.380 nan 0.000 0.585 157 W N 0.928 122.387 121.300 0.266 0.000 2.578 157 W HA 0.637 5.146 4.660 -0.251 0.000 0.346 157 W C 0.275 176.933 176.519 0.232 0.000 1.075 157 W CA -0.408 57.101 57.345 0.273 0.000 1.233 157 W CB 0.945 30.530 29.460 0.209 0.000 1.358 157 W HN -0.272 nan 8.180 nan 0.000 0.574 158 V N 2.145 122.356 119.914 0.494 0.000 2.370 158 V HA 0.214 4.184 4.120 -0.250 0.000 0.283 158 V C 0.020 176.429 176.094 0.525 0.000 1.023 158 V CA -1.216 61.344 62.300 0.433 0.000 0.857 158 V CB 1.072 33.109 31.823 0.357 0.000 0.985 158 V HN 0.506 nan 8.190 nan 0.000 0.443 159 E N 3.374 123.798 120.200 0.374 0.000 2.313 159 E HA 0.459 4.659 4.350 -0.250 0.000 0.272 159 E C -1.216 175.541 176.600 0.262 0.000 1.038 159 E CA -0.484 56.099 56.400 0.305 0.000 0.863 159 E CB 0.898 30.705 29.700 0.178 0.000 1.060 159 E HN 0.804 nan 8.360 nan 0.000 0.402 160 H N 2.383 121.478 119.070 0.041 0.000 3.188 160 H HA 0.116 4.522 4.556 -0.251 0.000 0.325 160 H C -1.349 173.901 175.328 -0.130 0.000 1.033 160 H CA -0.250 55.657 56.048 -0.236 0.000 1.443 160 H CB 0.552 29.664 29.762 -1.084 0.000 1.968 160 H HN 0.652 nan 8.280 nan 0.000 0.449 161 E N 3.683 123.574 120.200 -0.513 0.000 2.228 161 E HA -0.262 3.938 4.350 -0.250 0.000 0.213 161 E C 0.043 176.551 176.600 -0.154 0.000 1.282 161 E CA 1.297 57.474 56.400 -0.372 0.000 0.707 161 E CB -0.746 28.646 29.700 -0.513 0.000 1.150 161 E HN 0.825 nan 8.360 nan 0.000 0.362 162 R N -2.261 118.187 120.500 -0.086 0.000 3.892 162 R HA -0.164 4.026 4.340 -0.250 0.000 0.441 162 R C -0.511 175.772 176.300 -0.028 0.000 1.052 162 R CA 1.206 57.279 56.100 -0.045 0.000 1.190 162 R CB -2.028 28.243 30.300 -0.048 0.000 1.808 162 R HN 0.290 nan 8.270 nan 0.000 0.538 163 S N -0.588 115.118 115.700 0.009 0.000 2.568 163 S HA 0.584 4.904 4.470 -0.250 0.000 0.293 163 S C -0.158 174.439 174.600 -0.005 0.000 1.089 163 S CA -0.601 57.566 58.200 -0.055 0.000 0.945 163 S CB 2.798 65.918 63.200 -0.133 0.000 1.077 163 S HN 0.275 nan 8.310 nan 0.000 0.485 164 c N 2.685 121.193 118.600 -0.153 0.000 2.355 164 c HA 0.756 5.176 4.570 -0.250 0.000 0.332 164 c C -1.103 173.024 174.090 0.062 0.000 1.255 164 c CA -0.764 55.632 56.329 0.111 0.000 1.792 164 c CB -0.622 41.931 42.510 0.071 0.000 2.300 164 c HN 0.827 nan 8.230 nan 0.000 0.515 165 Y N 0.025 120.589 120.300 0.441 0.000 2.477 165 Y HA 0.541 4.940 4.550 -0.252 0.000 0.347 165 Y C -0.532 175.229 175.900 -0.232 0.000 0.981 165 Y CA -0.795 57.364 58.100 0.100 0.000 1.033 165 Y CB 1.117 39.535 38.460 -0.071 0.000 1.245 165 Y HN 0.817 nan 8.280 nan 0.000 0.455 166 W N 4.295 125.071 121.300 -0.873 0.000 2.683 166 W HA 0.704 5.213 4.660 -0.252 0.000 0.329 166 W C -2.230 173.751 176.519 -0.897 0.000 1.037 166 W CA -1.526 55.150 57.345 -1.115 0.000 1.232 166 W CB 1.022 29.366 29.460 -1.859 0.000 1.390 166 W HN 0.332 nan 8.180 nan 0.000 0.465 167 F N 5.218 124.517 119.950 -1.085 0.000 2.388 167 F HA 0.325 4.701 4.527 -0.251 0.000 0.358 167 F C 0.963 175.844 175.800 -1.532 0.000 1.122 167 F CA -0.823 56.581 58.000 -0.993 0.000 1.056 167 F CB 1.237 39.847 39.000 -0.650 0.000 1.155 167 F HN 0.286 nan 8.300 nan 0.000 0.461 168 S N 3.373 118.231 115.700 -1.402 0.000 2.593 168 S HA 0.406 4.726 4.470 -0.250 0.000 0.269 168 S C 0.698 174.812 174.600 -0.810 0.000 1.334 168 S CA -0.659 56.644 58.200 -1.495 0.000 1.015 168 S CB 1.063 63.010 63.200 -2.089 0.000 0.912 168 S HN 0.621 nan 8.310 nan 0.000 0.541 169 R N 0.816 120.972 120.500 -0.574 0.000 2.600 169 R HA 0.331 4.521 4.340 -0.250 0.000 0.392 169 R C -0.323 175.868 176.300 -0.182 0.000 1.032 169 R CA -0.055 55.855 56.100 -0.318 0.000 1.139 169 R CB -0.273 29.876 30.300 -0.252 0.000 1.400 169 R HN 0.856 nan 8.270 nan 0.000 0.566 170 S N -2.000 113.593 115.700 -0.178 0.000 2.651 170 S HA 0.824 5.144 4.470 -0.250 0.000 0.279 170 S C -0.005 174.695 174.600 0.167 0.000 1.148 170 S CA -0.787 57.420 58.200 0.012 0.000 0.837 170 S CB 2.564 65.811 63.200 0.079 0.000 1.138 170 S HN 0.095 nan 8.310 nan 0.000 0.478 171 G N -0.032 108.922 108.800 0.256 0.000 2.400 171 G HA2 0.696 4.506 3.960 -0.250 0.000 0.333 171 G HA3 0.696 4.506 3.960 -0.250 0.000 0.333 171 G C -1.326 173.796 174.900 0.370 0.000 1.143 171 G CA -0.812 44.512 45.100 0.374 0.000 0.914 171 G HN 0.695 nan 8.290 nan 0.000 0.480 172 K N -0.136 120.484 120.400 0.368 0.000 2.512 172 K HA 0.629 4.798 4.320 -0.250 0.000 0.263 172 K C -0.228 176.497 176.600 0.208 0.000 0.966 172 K CA -0.752 55.595 56.287 0.100 0.000 0.851 172 K CB 2.668 34.963 32.500 -0.342 0.000 1.395 172 K HN 0.701 nan 8.250 nan 0.000 0.440 173 A N 0.705 123.581 122.820 0.093 0.000 2.425 173 A HA 0.028 4.198 4.320 -0.250 0.000 0.242 173 A C 0.607 178.178 177.584 -0.022 0.000 1.077 173 A CA 0.042 52.157 52.037 0.130 0.000 0.781 173 A CB -0.055 18.960 19.000 0.024 0.000 1.020 173 A HN 1.026 nan 8.150 nan 0.000 0.494 174 W N 2.134 123.133 121.300 -0.500 0.000 2.304 174 W HA -0.278 4.254 4.660 -0.213 0.000 0.315 174 W C 2.171 178.410 176.519 -0.468 0.000 1.233 174 W CA 3.303 60.130 57.345 -0.862 0.000 1.261 174 W CB -0.096 28.633 29.460 -1.220 0.000 1.150 174 W HN 0.758 nan 8.180 nan 0.000 0.494 175 A N 0.120 122.972 122.820 0.053 0.000 1.883 175 A HA -0.271 3.899 4.320 -0.250 0.000 0.217 175 A C 1.705 179.165 177.584 -0.205 0.000 1.186 175 A CA 2.263 54.298 52.037 -0.003 0.000 0.624 175 A CB -1.143 17.866 19.000 0.015 0.000 0.822 175 A HN 0.344 nan 8.150 nan 0.000 0.444 176 D N -0.003 120.273 120.400 -0.206 0.000 2.144 176 D HA -0.039 4.451 4.640 -0.250 0.000 0.199 176 D C 2.210 178.252 176.300 -0.430 0.000 0.984 176 D CA 1.500 55.355 54.000 -0.241 0.000 0.834 176 D CB -0.487 40.200 40.800 -0.188 0.000 0.955 176 D HN 0.441 nan 8.370 nan 0.000 0.465 177 A N 0.937 123.367 122.820 -0.651 0.000 1.902 177 A HA -0.211 3.959 4.320 -0.250 0.000 0.217 177 A C 1.969 179.105 177.584 -0.747 0.000 1.181 177 A CA 1.989 53.373 52.037 -1.089 0.000 0.623 177 A CB -0.578 17.848 19.000 -0.956 0.000 0.818 177 A HN 0.177 nan 8.150 nan 0.000 0.443 178 D N 0.128 120.069 120.400 -0.765 0.000 2.084 178 D HA -0.219 4.271 4.640 -0.250 0.000 0.194 178 D C 1.893 178.002 176.300 -0.318 0.000 0.990 178 D CA 1.643 55.238 54.000 -0.676 0.000 0.826 178 D CB -0.393 39.840 40.800 -0.945 0.000 0.971 178 D HN 0.465 nan 8.370 nan 0.000 0.453 179 N N -0.984 117.565 118.700 -0.253 0.000 2.149 179 N HA -0.262 4.328 4.740 -0.250 0.000 0.188 179 N C 2.004 177.457 175.510 -0.095 0.000 1.019 179 N CA 1.067 54.035 53.050 -0.138 0.000 0.857 179 N CB -0.457 37.966 38.487 -0.108 0.000 0.997 179 N HN 0.355 nan 8.380 nan 0.000 0.426 180 Y N 1.569 121.727 120.300 -0.236 0.000 2.097 180 Y HA -0.241 4.158 4.550 -0.251 0.000 0.282 180 Y C 2.848 178.713 175.900 -0.059 0.000 1.152 180 Y CA 2.058 60.069 58.100 -0.149 0.000 1.136 180 Y CB -0.744 37.599 38.460 -0.195 0.000 0.975 180 Y HN 0.168 nan 8.280 nan 0.000 0.498 181 c N 0.632 119.303 118.600 0.118 0.000 2.413 181 c HA -0.184 4.236 4.570 -0.250 0.000 0.276 181 c C 2.717 176.807 174.090 0.000 0.000 1.248 181 c CA 1.401 57.801 56.329 0.118 0.000 1.742 181 c CB -1.298 41.320 42.510 0.180 0.000 2.017 181 c HN 0.539 nan 8.230 nan 0.000 0.481 182 R N 0.088 120.569 120.500 -0.033 0.000 2.081 182 R HA -0.091 4.099 4.340 -0.250 0.000 0.235 182 R C 1.832 178.086 176.300 -0.077 0.000 1.131 182 R CA 1.092 57.172 56.100 -0.033 0.000 0.960 182 R CB -0.435 29.846 30.300 -0.033 0.000 0.856 182 R HN 0.358 nan 8.270 nan 0.000 0.436 183 L N 1.190 122.332 121.223 -0.134 0.000 2.353 183 L HA -0.122 4.068 4.340 -0.250 0.000 0.220 183 L C 1.393 178.151 176.870 -0.186 0.000 1.133 183 L CA 1.582 56.325 54.840 -0.161 0.000 0.798 183 L CB -0.256 41.683 42.059 -0.200 0.000 0.922 183 L HN 0.079 nan 8.230 nan 0.000 0.445 184 E N -1.042 119.044 120.200 -0.191 0.000 2.465 184 E HA 0.001 4.201 4.350 -0.250 0.000 0.195 184 E C -0.039 176.497 176.600 -0.107 0.000 1.028 184 E CA -0.040 56.270 56.400 -0.150 0.000 0.899 184 E CB 0.004 29.654 29.700 -0.084 0.000 1.032 184 E HN 0.257 nan 8.360 nan 0.000 0.468 185 D N 0.233 120.580 120.400 -0.088 0.000 2.870 185 D HA -0.186 4.304 4.640 -0.250 0.000 0.228 185 D C -0.267 175.998 176.300 -0.059 0.000 1.147 185 D CA 1.037 54.992 54.000 -0.075 0.000 0.757 185 D CB -0.660 40.073 40.800 -0.110 0.000 1.091 185 D HN 0.312 nan 8.370 nan 0.000 0.429 186 A N -0.234 122.582 122.820 -0.007 0.000 2.486 186 A HA 0.847 5.017 4.320 -0.250 0.000 0.277 186 A C -0.493 177.131 177.584 0.066 0.000 1.282 186 A CA -0.216 51.820 52.037 -0.002 0.000 0.784 186 A CB 1.572 20.663 19.000 0.151 0.000 1.350 186 A HN 0.401 nan 8.150 nan 0.000 0.454 187 H N -2.191 116.954 119.070 0.124 0.000 3.046 187 H HA 0.643 5.049 4.556 -0.249 0.000 0.361 187 H C -1.220 174.201 175.328 0.155 0.000 1.235 187 H CA -0.985 55.128 56.048 0.109 0.000 1.146 187 H CB -0.007 29.819 29.762 0.106 0.000 1.859 187 H HN 0.548 nan 8.280 nan 0.000 0.548 188 L N 1.898 123.320 121.223 0.331 0.000 2.543 188 L HA 0.012 4.202 4.340 -0.250 0.000 0.285 188 L C 0.734 177.908 176.870 0.506 0.000 1.236 188 L CA -0.303 54.737 54.840 0.333 0.000 0.871 188 L CB 0.349 42.528 42.059 0.200 0.000 1.121 188 L HN 0.590 nan 8.230 nan 0.000 0.501 189 V N 5.098 125.265 119.914 0.421 0.000 2.843 189 V HA -0.060 3.910 4.120 -0.250 0.000 0.305 189 V C 0.085 176.475 176.094 0.495 0.000 1.120 189 V CA 0.228 62.793 62.300 0.441 0.000 1.254 189 V CB 1.155 33.260 31.823 0.470 0.000 0.901 189 V HN 0.414 nan 8.190 nan 0.000 0.503 190 V N 7.317 127.438 119.914 0.345 0.000 2.349 190 V HA 0.313 4.283 4.120 -0.250 0.000 0.284 190 V C -0.219 175.708 176.094 -0.278 0.000 1.014 190 V CA -0.562 61.688 62.300 -0.082 0.000 0.826 190 V CB 1.705 33.437 31.823 -0.152 0.000 1.009 190 V HN 0.682 nan 8.190 nan 0.000 0.431 191 V N 4.644 124.291 119.914 -0.444 0.000 2.368 191 V HA 0.283 4.253 4.120 -0.250 0.000 0.266 191 V C 1.136 177.116 176.094 -0.190 0.000 1.045 191 V CA 0.196 62.446 62.300 -0.083 0.000 0.899 191 V CB 1.058 33.112 31.823 0.385 0.000 1.006 191 V HN 1.002 nan 8.190 nan 0.000 0.470 192 T N -0.482 113.949 114.554 -0.206 0.000 3.182 192 T HA 0.377 4.577 4.350 -0.250 0.000 0.277 192 T C 0.264 174.856 174.700 -0.181 0.000 1.013 192 T CA 0.230 62.246 62.100 -0.140 0.000 0.900 192 T CB -0.021 68.757 68.868 -0.150 0.000 1.098 192 T HN 0.825 nan 8.240 nan 0.000 0.543 193 S N -1.611 113.758 115.700 -0.552 0.000 2.565 193 S HA 0.356 4.675 4.470 -0.250 0.000 0.274 193 S C -0.188 173.867 174.600 -0.910 0.000 1.144 193 S CA -1.157 56.703 58.200 -0.567 0.000 0.849 193 S CB 0.031 63.133 63.200 -0.162 0.000 1.103 193 S HN 0.228 nan 8.310 nan 0.000 0.455 194 W N 1.697 122.661 121.300 -0.560 0.000 2.321 194 W HA -0.165 4.349 4.660 -0.244 0.000 0.306 194 W C 2.486 178.921 176.519 -0.141 0.000 1.217 194 W CA 2.031 59.217 57.345 -0.266 0.000 1.257 194 W CB -0.020 29.462 29.460 0.036 0.000 1.145 194 W HN 1.027 nan 8.180 nan 0.000 0.509 195 E N 0.085 120.394 120.200 0.181 0.000 2.106 195 E HA -0.258 3.942 4.350 -0.250 0.000 0.192 195 E C 1.693 178.411 176.600 0.197 0.000 0.984 195 E CA 1.873 58.382 56.400 0.182 0.000 0.806 195 E CB -0.938 28.848 29.700 0.144 0.000 0.750 195 E HN 0.397 nan 8.360 nan 0.000 0.458 196 E N -0.022 120.235 120.200 0.095 0.000 2.107 196 E HA -0.261 3.939 4.350 -0.250 0.000 0.191 196 E C 2.122 178.842 176.600 0.200 0.000 0.982 196 E CA 1.105 57.606 56.400 0.168 0.000 0.809 196 E CB -0.007 29.750 29.700 0.096 0.000 0.756 196 E HN 0.325 nan 8.360 nan 0.000 0.459 197 Q N 1.219 121.062 119.800 0.073 0.000 2.020 197 Q HA -0.195 3.995 4.340 -0.250 0.000 0.202 197 Q C 1.881 178.033 176.000 0.254 0.000 0.982 197 Q CA 2.016 57.953 55.803 0.223 0.000 0.838 197 Q CB -0.072 28.764 28.738 0.164 0.000 0.899 197 Q HN -0.010 nan 8.270 nan 0.000 0.423 198 K N -0.274 120.297 120.400 0.285 0.000 2.074 198 K HA -0.142 4.028 4.320 -0.250 0.000 0.209 198 K C 1.764 178.434 176.600 0.117 0.000 1.048 198 K CA 1.626 58.042 56.287 0.215 0.000 0.926 198 K CB -0.639 31.975 32.500 0.190 0.000 0.713 198 K HN 0.356 nan 8.250 nan 0.000 0.444 199 F N 0.016 119.946 119.950 -0.033 0.000 2.161 199 F HA -0.216 4.160 4.527 -0.252 0.000 0.300 199 F C 1.575 177.344 175.800 -0.052 0.000 1.089 199 F CA 1.101 59.005 58.000 -0.160 0.000 1.282 199 F CB 0.055 38.810 39.000 -0.409 0.000 1.010 199 F HN -0.207 nan 8.300 nan 0.000 0.485 200 V N 0.356 120.178 119.914 -0.152 0.000 2.488 200 V HA -0.226 3.744 4.120 -0.250 0.000 0.246 200 V C 2.167 178.068 176.094 -0.321 0.000 1.046 200 V CA 1.829 63.976 62.300 -0.254 0.000 1.053 200 V CB -0.675 31.044 31.823 -0.172 0.000 0.679 200 V HN 0.357 nan 8.190 nan 0.000 0.458 201 Q N -0.361 119.317 119.800 -0.203 0.000 2.135 201 Q HA -0.282 3.908 4.340 -0.250 0.000 0.204 201 Q C 2.192 178.061 176.000 -0.218 0.000 0.981 201 Q CA 2.078 57.777 55.803 -0.172 0.000 0.856 201 Q CB -0.364 28.369 28.738 -0.008 0.000 0.902 201 Q HN 0.797 nan 8.270 nan 0.000 0.425 202 H N -0.002 118.866 119.070 -0.336 0.000 2.352 202 H HA -0.146 4.259 4.556 -0.251 0.000 0.299 202 H C 1.345 176.288 175.328 -0.642 0.000 1.097 202 H CA 2.077 57.856 56.048 -0.448 0.000 1.311 202 H CB 0.044 29.509 29.762 -0.495 0.000 1.377 202 H HN 0.330 nan 8.280 nan 0.000 0.504 203 H N -1.072 117.521 119.070 -0.795 0.000 2.525 203 H HA 0.099 4.505 4.556 -0.251 0.000 0.275 203 H C 2.208 177.015 175.328 -0.867 0.000 0.984 203 H CA 1.201 56.600 56.048 -1.082 0.000 1.264 203 H CB 0.188 28.819 29.762 -1.886 0.000 1.432 203 H HN 0.597 nan 8.280 nan 0.000 0.549 204 I N -3.511 116.755 120.570 -0.507 0.000 2.867 204 I HA 0.322 4.342 4.170 -0.250 0.000 0.265 204 I C 1.335 177.285 176.117 -0.279 0.000 1.162 204 I CA 0.502 61.602 61.300 -0.334 0.000 1.471 204 I CB 0.014 37.878 38.000 -0.226 0.000 1.123 204 I HN 0.246 nan 8.210 nan 0.000 0.440 205 G N 2.739 111.368 108.800 -0.285 0.000 2.642 205 G HA2 -0.233 3.576 3.960 -0.250 0.000 0.231 205 G HA3 -0.233 3.576 3.960 -0.250 0.000 0.231 205 G C -2.347 172.473 174.900 -0.134 0.000 1.338 205 G CA -0.032 44.938 45.100 -0.218 0.000 0.883 205 G HN 0.353 nan 8.290 nan 0.000 0.570 206 P HA 0.420 nan 4.420 nan 0.000 0.225 206 P C -0.486 176.778 177.300 -0.060 0.000 1.768 206 P CA 0.118 63.183 63.100 -0.059 0.000 0.943 206 P CB -0.004 31.665 31.700 -0.052 0.000 1.936 207 V N 1.215 121.087 119.914 -0.070 0.000 2.577 207 V HA 0.215 4.185 4.120 -0.250 0.000 0.303 207 V C 0.365 176.396 176.094 -0.105 0.000 1.042 207 V CA -0.936 61.309 62.300 -0.091 0.000 0.872 207 V CB 1.829 33.588 31.823 -0.107 0.000 0.998 207 V HN 0.149 nan 8.190 nan 0.000 0.423 208 N N 2.442 121.004 118.700 -0.230 0.000 2.411 208 N HA 0.237 4.827 4.740 -0.250 0.000 0.265 208 N C -0.458 174.767 175.510 -0.475 0.000 1.266 208 N CA 0.493 53.254 53.050 -0.480 0.000 0.889 208 N CB 0.374 38.078 38.487 -1.304 0.000 1.069 208 N HN 0.734 nan 8.380 nan 0.000 0.476 209 T N 1.796 116.291 114.554 -0.097 0.000 2.937 209 T HA 0.178 4.378 4.350 -0.250 0.000 0.297 209 T C -0.485 174.467 174.700 0.419 0.000 0.991 209 T CA -0.621 61.561 62.100 0.136 0.000 0.990 209 T CB 0.468 69.500 68.868 0.274 0.000 0.991 209 T HN 0.361 nan 8.240 nan 0.000 0.440 210 W N 4.671 126.258 121.300 0.479 0.000 2.193 210 W HA 0.395 4.903 4.660 -0.254 0.000 0.338 210 W C 0.804 177.580 176.519 0.429 0.000 1.310 210 W CA -0.910 56.734 57.345 0.497 0.000 1.243 210 W CB 0.437 30.200 29.460 0.504 0.000 1.165 210 W HN 0.543 nan 8.180 nan 0.000 0.566 211 M N 1.256 121.222 119.600 0.609 0.000 2.755 211 M HA 0.716 5.045 4.480 -0.250 0.000 0.298 211 M C 0.653 177.247 176.300 0.491 0.000 1.251 211 M CA -0.815 54.735 55.300 0.418 0.000 0.817 211 M CB 1.460 34.043 32.600 -0.029 0.000 1.760 211 M HN 0.455 nan 8.290 nan 0.000 0.473 212 G N 1.511 110.618 108.800 0.511 0.000 3.397 212 G HA2 0.408 4.218 3.960 -0.250 0.000 0.248 212 G HA3 0.408 4.218 3.960 -0.250 0.000 0.248 212 G C -0.921 174.286 174.900 0.512 0.000 1.284 212 G CA -0.037 45.406 45.100 0.571 0.000 1.570 212 G HN 0.472 nan 8.290 nan 0.000 0.587 213 L N 0.854 122.243 121.223 0.276 0.000 2.385 213 L HA 0.777 4.967 4.340 -0.250 0.000 0.273 213 L C -0.674 176.304 176.870 0.181 0.000 0.990 213 L CA -1.207 53.551 54.840 -0.137 0.000 0.821 213 L CB 1.724 43.236 42.059 -0.912 0.000 1.279 213 L HN 0.516 nan 8.230 nan 0.000 0.412 214 H N 0.883 120.009 119.070 0.092 0.000 3.014 214 H HA 0.640 5.043 4.556 -0.254 0.000 0.337 214 H C -1.499 173.543 175.328 -0.477 0.000 1.320 214 H CA -0.628 55.315 56.048 -0.175 0.000 1.128 214 H CB 1.208 30.546 29.762 -0.707 0.000 1.862 214 H HN 0.462 nan 8.280 nan 0.000 0.536 215 D N 0.765 120.638 120.400 -0.878 0.000 2.720 215 D HA 0.059 4.549 4.640 -0.250 0.000 0.285 215 D C 0.373 176.374 176.300 -0.498 0.000 1.359 215 D CA -0.346 53.047 54.000 -1.012 0.000 0.818 215 D CB 0.181 39.914 40.800 -1.778 0.000 1.108 215 D HN 0.706 nan 8.370 nan 0.000 0.474 216 Q N 0.277 119.977 119.800 -0.167 0.000 2.226 216 Q HA -0.008 4.182 4.340 -0.250 0.000 0.204 216 Q C 0.804 176.724 176.000 -0.134 0.000 0.975 216 Q CA 1.251 56.952 55.803 -0.171 0.000 0.866 216 Q CB -0.140 28.445 28.738 -0.256 0.000 0.915 216 Q HN 0.421 nan 8.270 nan 0.000 0.440 217 N N -1.488 117.158 118.700 -0.091 0.000 2.203 217 N HA 0.182 4.772 4.740 -0.250 0.000 0.207 217 N C 0.280 175.710 175.510 -0.133 0.000 1.130 217 N CA 0.130 53.129 53.050 -0.084 0.000 0.861 217 N CB 1.371 39.848 38.487 -0.017 0.000 1.005 217 N HN 0.248 nan 8.380 nan 0.000 0.507 218 G N 1.220 109.890 108.800 -0.217 0.000 1.829 218 G HA2 -0.162 3.648 3.960 -0.250 0.000 0.214 218 G HA3 -0.162 3.648 3.960 -0.250 0.000 0.214 218 G C -2.523 172.172 174.900 -0.341 0.000 1.627 218 G CA -0.692 44.272 45.100 -0.227 0.000 1.390 218 G HN 0.099 nan 8.290 nan 0.000 0.458 219 P HA 0.379 nan 4.420 nan 0.000 0.276 219 P C -0.702 176.324 177.300 -0.457 0.000 1.244 219 P CA -0.420 62.489 63.100 -0.317 0.000 0.801 219 P CB 0.561 32.178 31.700 -0.139 0.000 1.006 220 W N 1.692 122.732 121.300 -0.432 0.000 2.264 220 W HA 0.170 4.792 4.660 -0.063 0.000 0.331 220 W C 0.833 177.045 176.519 -0.511 0.000 1.364 220 W CA 0.318 57.274 57.345 -0.649 0.000 1.253 220 W CB 0.375 29.086 29.460 -1.249 0.000 1.215 220 W HN 0.159 nan 8.180 nan 0.000 0.561 221 K N 2.533 122.771 120.400 -0.271 0.000 2.502 221 K HA 0.314 4.484 4.320 -0.250 0.000 0.257 221 K C -1.498 175.027 176.600 -0.124 0.000 0.938 221 K CA -0.986 55.217 56.287 -0.140 0.000 0.819 221 K CB 1.814 34.218 32.500 -0.160 0.000 1.333 221 K HN 0.333 nan 8.250 nan 0.000 0.434 222 W N 2.154 123.530 121.300 0.127 0.000 2.351 222 W HA 0.115 4.644 4.660 -0.219 0.000 0.311 222 W C 1.672 178.263 176.519 0.119 0.000 1.168 222 W CA -0.763 56.668 57.345 0.143 0.000 1.200 222 W CB 1.167 30.705 29.460 0.131 0.000 1.221 222 W HN 0.478 nan 8.180 nan 0.000 0.519 223 V N 0.008 120.171 119.914 0.416 0.000 2.944 223 V HA -0.281 3.689 4.120 -0.250 0.000 0.265 223 V C 1.230 177.405 176.094 0.135 0.000 1.125 223 V CA 2.308 64.792 62.300 0.306 0.000 1.145 223 V CB -0.566 31.455 31.823 0.329 0.000 0.725 223 V HN 0.723 nan 8.190 nan 0.000 0.510 224 D N -0.302 120.118 120.400 0.035 0.000 2.369 224 D HA 0.270 4.760 4.640 -0.250 0.000 0.211 224 D C 1.615 177.930 176.300 0.025 0.000 1.077 224 D CA 0.627 54.572 54.000 -0.093 0.000 0.842 224 D CB 0.399 40.969 40.800 -0.383 0.000 0.947 224 D HN 0.842 nan 8.370 nan 0.000 0.509 225 G N -0.006 108.864 108.800 0.118 0.000 2.195 225 G HA2 -0.267 3.543 3.960 -0.250 0.000 0.246 225 G HA3 -0.267 3.543 3.960 -0.250 0.000 0.246 225 G C 0.485 175.475 174.900 0.151 0.000 0.984 225 G CA 0.250 45.426 45.100 0.126 0.000 0.633 225 G HN 0.440 nan 8.290 nan 0.000 0.525 226 T N 1.266 115.911 114.554 0.152 0.000 2.946 226 T HA 0.351 4.551 4.350 -0.250 0.000 0.311 226 T C 0.348 175.218 174.700 0.284 0.000 1.063 226 T CA 0.897 63.072 62.100 0.125 0.000 1.139 226 T CB 1.051 69.887 68.868 -0.052 0.000 0.994 226 T HN 0.435 nan 8.240 nan 0.000 0.547 227 D N 0.491 121.026 120.400 0.223 0.000 2.425 227 D HA 0.045 4.535 4.640 -0.250 0.000 0.247 227 D C 0.486 177.035 176.300 0.415 0.000 1.147 227 D CA 0.000 54.167 54.000 0.279 0.000 0.879 227 D CB 0.423 41.330 40.800 0.179 0.000 1.179 227 D HN 0.589 nan 8.370 nan 0.000 0.456 228 Y N 3.581 124.095 120.300 0.356 0.000 2.201 228 Y HA -0.046 4.379 4.550 -0.209 0.000 0.292 228 Y C 1.923 178.003 175.900 0.299 0.000 1.119 228 Y CA 1.746 60.094 58.100 0.414 0.000 1.127 228 Y CB -0.023 38.614 38.460 0.296 0.000 1.019 228 Y HN 0.643 nan 8.280 nan 0.000 0.514 229 E N -1.474 118.907 120.200 0.301 0.000 2.153 229 E HA -0.168 4.032 4.350 -0.250 0.000 0.194 229 E C 1.685 178.308 176.600 0.038 0.000 0.988 229 E CA 1.725 58.203 56.400 0.130 0.000 0.811 229 E CB -0.659 29.172 29.700 0.218 0.000 0.746 229 E HN 0.332 nan 8.360 nan 0.000 0.466 230 T N 0.553 115.157 114.554 0.083 0.000 3.088 230 T HA 0.120 4.320 4.350 -0.250 0.000 0.259 230 T C 0.695 175.425 174.700 0.050 0.000 1.122 230 T CA 0.593 62.731 62.100 0.063 0.000 1.095 230 T CB 0.246 69.162 68.868 0.080 0.000 0.930 230 T HN 0.356 nan 8.240 nan 0.000 0.508 231 G N 0.268 109.100 108.800 0.054 0.000 2.535 231 G HA2 0.517 4.327 3.960 -0.250 0.000 0.303 231 G HA3 0.517 4.327 3.960 -0.250 0.000 0.303 231 G C -0.644 174.290 174.900 0.057 0.000 1.237 231 G CA -0.879 44.270 45.100 0.082 0.000 0.986 231 G HN 0.288 nan 8.290 nan 0.000 0.494 232 F N 0.206 120.134 119.950 -0.037 0.000 2.553 232 F HA 0.422 4.801 4.527 -0.247 0.000 0.356 232 F C 0.462 176.220 175.800 -0.070 0.000 1.142 232 F CA 0.332 58.274 58.000 -0.097 0.000 1.322 232 F CB 0.583 39.520 39.000 -0.104 0.000 1.126 232 F HN 0.202 nan 8.300 nan 0.000 0.599 233 K N 4.437 124.087 120.400 -1.251 0.000 2.523 233 K HA 0.199 4.369 4.320 -0.250 0.000 0.257 233 K C -1.135 174.310 176.600 -1.927 0.000 0.932 233 K CA -0.862 54.680 56.287 -1.242 0.000 0.812 233 K CB 1.898 34.052 32.500 -0.576 0.000 1.326 233 K HN 0.731 nan 8.250 nan 0.000 0.433 234 N N 2.438 119.650 118.700 -2.479 0.000 2.646 234 N HA 0.155 4.745 4.740 -0.250 0.000 0.296 234 N C -1.261 173.380 175.510 -1.448 0.000 1.886 234 N CA -0.468 51.479 53.050 -1.838 0.000 0.855 234 N CB 0.541 38.012 38.487 -1.694 0.000 1.336 234 N HN 0.398 nan 8.380 nan 0.000 0.496 235 W N 1.415 122.238 121.300 -0.794 0.000 2.170 235 W HA 0.297 4.826 4.660 -0.218 0.000 0.336 235 W C 1.178 177.558 176.519 -0.233 0.000 1.283 235 W CA -0.477 56.650 57.345 -0.364 0.000 1.224 235 W CB 0.523 29.860 29.460 -0.206 0.000 1.132 235 W HN -0.121 nan 8.180 nan 0.000 0.571 236 R N 2.339 122.943 120.500 0.173 0.000 2.539 236 R HA 0.160 4.350 4.340 -0.250 0.000 0.275 236 R C -2.095 174.257 176.300 0.087 0.000 1.077 236 R CA -1.565 54.592 56.100 0.095 0.000 1.097 236 R CB 0.110 30.469 30.300 0.099 0.000 1.018 236 R HN 0.037 nan 8.270 nan 0.000 0.483 237 P HA -0.096 nan 4.420 nan 0.000 0.263 237 P C -0.682 176.627 177.300 0.014 0.000 1.175 237 P CA 0.832 63.946 63.100 0.023 0.000 0.761 237 P CB 0.309 32.018 31.700 0.014 0.000 0.794 238 E N -1.109 119.087 120.200 -0.006 0.000 3.413 238 E HA -0.220 3.980 4.350 -0.250 0.000 0.300 238 E C -0.156 176.426 176.600 -0.031 0.000 0.891 238 E CA 0.481 56.868 56.400 -0.022 0.000 1.050 238 E CB -1.075 28.613 29.700 -0.021 0.000 1.534 238 E HN 0.501 nan 8.360 nan 0.000 0.436 239 Q N -0.625 119.152 119.800 -0.038 0.000 2.423 239 Q HA 0.479 4.669 4.340 -0.250 0.000 0.278 239 Q C -2.633 173.123 176.000 -0.406 0.000 1.097 239 Q CA -2.184 53.570 55.803 -0.082 0.000 0.809 239 Q CB 1.692 30.494 28.738 0.108 0.000 1.391 239 Q HN -0.127 nan 8.270 nan 0.000 0.428 240 P HA 0.091 nan 4.420 nan 0.000 0.275 240 P C -0.048 177.178 177.300 -0.125 0.000 1.228 240 P CA 0.013 62.855 63.100 -0.431 0.000 0.786 240 P CB 0.612 31.991 31.700 -0.535 0.000 0.927 241 D N -0.328 120.093 120.400 0.034 0.000 2.520 241 D HA 0.029 4.519 4.640 -0.250 0.000 0.223 241 D C 0.064 176.477 176.300 0.187 0.000 1.186 241 D CA -0.136 53.915 54.000 0.085 0.000 0.821 241 D CB -0.911 39.931 40.800 0.070 0.000 1.072 241 D HN 0.240 nan 8.370 nan 0.000 0.518 242 D N 0.201 120.728 120.400 0.211 0.000 2.702 242 D HA -0.253 4.237 4.640 -0.250 0.000 0.233 242 D C -0.801 175.713 176.300 0.357 0.000 1.164 242 D CA 0.483 54.624 54.000 0.236 0.000 0.638 242 D CB -1.267 39.644 40.800 0.184 0.000 1.041 242 D HN 0.400 nan 8.370 nan 0.000 0.422 243 W N 0.090 121.489 121.300 0.165 0.000 2.257 243 W HA 0.182 4.681 4.660 -0.268 0.000 0.337 243 W C 0.241 176.814 176.519 0.090 0.000 1.321 243 W CA 0.077 57.527 57.345 0.174 0.000 1.267 243 W CB 0.064 29.624 29.460 0.168 0.000 1.187 243 W HN 0.178 nan 8.180 nan 0.000 0.565 244 Y N 2.518 122.516 120.300 -0.502 0.000 2.444 244 Y HA 0.180 4.559 4.550 -0.286 0.000 0.252 244 Y C 2.262 177.284 175.900 -1.463 0.000 1.091 244 Y CA 0.733 58.330 58.100 -0.838 0.000 1.276 244 Y CB -0.207 38.020 38.460 -0.389 0.000 1.170 244 Y HN 0.629 nan 8.280 nan 0.000 0.517 245 G N 0.097 107.843 108.800 -1.755 0.000 2.564 245 G HA2 -0.320 3.490 3.960 -0.250 0.000 0.217 245 G HA3 -0.320 3.490 3.960 -0.250 0.000 0.217 245 G C 1.097 175.151 174.900 -1.409 0.000 1.120 245 G CA 1.392 45.686 45.100 -1.344 0.000 0.752 245 G HN 0.636 nan 8.290 nan 0.000 0.558 246 H N -1.623 116.526 119.070 -1.535 0.000 2.491 246 H HA 0.246 4.646 4.556 -0.260 0.000 0.290 246 H C 2.142 177.278 175.328 -0.320 0.000 1.050 246 H CA 0.540 56.161 56.048 -0.711 0.000 1.309 246 H CB -0.547 28.966 29.762 -0.415 0.000 1.392 246 H HN 0.360 nan 8.280 nan 0.000 0.554 247 G N 0.202 108.793 108.800 -0.349 0.000 2.179 247 G HA2 -0.272 3.538 3.960 -0.250 0.000 0.260 247 G HA3 -0.272 3.538 3.960 -0.250 0.000 0.260 247 G C 0.726 175.650 174.900 0.039 0.000 0.977 247 G CA 0.466 45.497 45.100 -0.115 0.000 0.641 247 G HN 0.336 nan 8.290 nan 0.000 0.533 248 L N 0.696 122.080 121.223 0.269 0.000 2.558 248 L HA 0.491 4.681 4.340 -0.250 0.000 0.225 248 L C 1.641 178.555 176.870 0.074 0.000 1.128 248 L CA 1.218 56.130 54.840 0.121 0.000 0.868 248 L CB -1.390 40.661 42.059 -0.013 0.000 1.006 248 L HN 1.611 nan 8.230 nan 0.000 0.454 249 G N -0.987 107.875 108.800 0.103 0.000 3.209 249 G HA2 0.430 4.240 3.960 -0.250 0.000 0.686 249 G HA3 0.430 4.240 3.960 -0.250 0.000 0.686 249 G C 0.188 175.095 174.900 0.011 0.000 1.065 249 G CA -0.264 44.860 45.100 0.040 0.000 0.812 249 G HN 0.752 nan 8.290 nan 0.000 0.573 250 G N 0.235 108.991 108.800 -0.074 0.000 2.728 250 G HA2 0.505 4.315 3.960 -0.250 0.000 0.294 250 G HA3 0.505 4.315 3.960 -0.250 0.000 0.294 250 G C 1.165 175.444 174.900 -1.035 0.000 1.342 250 G CA 0.760 45.672 45.100 -0.312 0.000 0.866 250 G HN 2.398 nan 8.290 nan 0.000 0.534 251 G N -1.114 107.040 108.800 -1.078 0.000 3.329 251 G HA2 0.617 4.427 3.960 -0.250 0.000 0.180 251 G HA3 0.617 4.427 3.960 -0.250 0.000 0.180 251 G C -0.204 174.571 174.900 -0.208 0.000 1.640 251 G CA 0.545 45.048 45.100 -0.994 0.000 1.018 251 G HN 0.881 nan 8.290 nan 0.000 0.581 252 E N 0.052 120.221 120.200 -0.051 0.000 2.302 252 E HA 0.276 4.476 4.350 -0.250 0.000 0.263 252 E C -1.316 175.304 176.600 0.034 0.000 0.897 252 E CA -0.435 56.007 56.400 0.070 0.000 0.809 252 E CB 2.132 31.980 29.700 0.248 0.000 1.270 252 E HN 0.282 nan 8.360 nan 0.000 0.410 253 D N 1.201 121.564 120.400 -0.061 0.000 2.469 253 D HA 0.129 4.619 4.640 -0.250 0.000 0.213 253 D C -0.303 175.884 176.300 -0.188 0.000 1.135 253 D CA 0.162 54.045 54.000 -0.194 0.000 0.834 253 D CB 0.464 41.081 40.800 -0.304 0.000 1.009 253 D HN 0.201 nan 8.370 nan 0.000 0.507 254 c N 1.411 119.985 118.600 -0.043 0.000 2.408 254 c HA 0.815 5.234 4.570 -0.250 0.000 0.321 254 c C 0.431 174.800 174.090 0.464 0.000 1.245 254 c CA -1.036 55.209 56.329 -0.141 0.000 1.523 254 c CB 1.073 43.053 42.510 -0.883 0.000 2.178 254 c HN 0.302 nan 8.230 nan 0.000 0.488 255 A N 2.537 125.619 122.820 0.436 0.000 2.331 255 A HA 0.736 4.906 4.320 -0.250 0.000 0.283 255 A C -0.441 177.407 177.584 0.441 0.000 1.142 255 A CA -0.050 52.187 52.037 0.334 0.000 0.812 255 A CB 0.145 19.050 19.000 -0.159 0.000 1.074 255 A HN 1.153 nan 8.150 nan 0.000 0.497 256 H N -0.741 118.439 119.070 0.182 0.000 2.930 256 H HA 0.674 5.078 4.556 -0.253 0.000 0.371 256 H C -1.445 173.804 175.328 -0.131 0.000 1.169 256 H CA -1.109 54.967 56.048 0.046 0.000 1.157 256 H CB 0.420 30.171 29.762 -0.018 0.000 1.789 256 H HN 0.361 nan 8.280 nan 0.000 0.547 257 F N 1.620 121.622 119.950 0.088 0.000 2.471 257 F HA 0.276 4.659 4.527 -0.239 0.000 0.353 257 F C 1.513 177.353 175.800 0.067 0.000 1.113 257 F CA 0.279 58.342 58.000 0.106 0.000 1.262 257 F CB 0.974 40.066 39.000 0.155 0.000 1.146 257 F HN 0.835 nan 8.300 nan 0.000 0.578 258 T N -2.044 112.613 114.554 0.171 0.000 2.867 258 T HA 0.153 4.353 4.350 -0.250 0.000 0.286 258 T C 0.987 175.770 174.700 0.138 0.000 1.022 258 T CA -0.208 61.968 62.100 0.126 0.000 0.933 258 T CB 0.748 69.660 68.868 0.073 0.000 1.280 258 T HN 0.588 nan 8.240 nan 0.000 0.566 259 D N 0.189 120.639 120.400 0.083 0.000 2.178 259 D HA -0.139 4.351 4.640 -0.250 0.000 0.201 259 D C 1.020 177.351 176.300 0.051 0.000 0.980 259 D CA 1.437 55.464 54.000 0.045 0.000 0.842 259 D CB -0.779 40.034 40.800 0.021 0.000 0.948 259 D HN 0.796 nan 8.370 nan 0.000 0.472 260 D N -1.911 118.532 120.400 0.073 0.000 2.358 260 D HA 0.286 4.775 4.640 -0.250 0.000 0.224 260 D C 1.637 178.009 176.300 0.119 0.000 1.123 260 D CA 0.251 54.294 54.000 0.073 0.000 0.833 260 D CB 0.251 41.088 40.800 0.062 0.000 0.946 260 D HN 0.298 nan 8.370 nan 0.000 0.505 261 G N 0.190 109.092 108.800 0.171 0.000 2.320 261 G HA2 -0.351 3.459 3.960 -0.250 0.000 0.242 261 G HA3 -0.351 3.459 3.960 -0.250 0.000 0.242 261 G C 0.516 175.647 174.900 0.385 0.000 1.033 261 G CA -0.035 45.234 45.100 0.282 0.000 0.620 261 G HN 0.470 nan 8.290 nan 0.000 0.517 262 R N -0.108 120.522 120.500 0.215 0.000 2.582 262 R HA 0.388 4.577 4.340 -0.250 0.000 0.271 262 R C 0.307 176.732 176.300 0.209 0.000 1.078 262 R CA -0.331 55.827 56.100 0.097 0.000 1.127 262 R CB 0.388 30.699 30.300 0.018 0.000 1.038 262 R HN 0.291 nan 8.270 nan 0.000 0.500 263 W N 0.840 122.047 121.300 -0.156 0.000 2.215 263 W HA 0.269 4.771 4.660 -0.263 0.000 0.342 263 W C 0.357 176.839 176.519 -0.062 0.000 1.237 263 W CA -0.594 56.565 57.345 -0.311 0.000 1.283 263 W CB -0.216 28.767 29.460 -0.794 0.000 1.131 263 W HN 0.488 nan 8.180 nan 0.000 0.606 264 N N 0.975 119.727 118.700 0.087 0.000 2.331 264 N HA 0.164 4.754 4.740 -0.250 0.000 0.280 264 N C -1.837 173.854 175.510 0.301 0.000 1.155 264 N CA -0.527 52.631 53.050 0.181 0.000 0.822 264 N CB 1.443 39.910 38.487 -0.033 0.000 1.619 264 N HN 0.316 nan 8.380 nan 0.000 0.476 265 D N 0.823 121.493 120.400 0.450 0.000 2.177 265 D HA 0.452 4.942 4.640 -0.250 0.000 0.247 265 D C -0.863 175.746 176.300 0.515 0.000 1.063 265 D CA 0.015 54.337 54.000 0.536 0.000 0.867 265 D CB 1.604 42.724 40.800 0.533 0.000 1.168 265 D HN 0.431 nan 8.370 nan 0.000 0.445 266 D N 0.499 121.262 120.400 0.605 0.000 2.626 266 D HA 0.238 4.727 4.640 -0.250 0.000 0.278 266 D C -0.816 175.722 176.300 0.396 0.000 1.211 266 D CA -0.808 53.516 54.000 0.540 0.000 0.903 266 D CB 2.387 43.588 40.800 0.668 0.000 1.408 266 D HN 0.111 nan 8.370 nan 0.000 0.454 267 V N 2.097 122.122 119.914 0.185 0.000 2.434 267 V HA -0.048 3.921 4.120 -0.250 0.000 0.281 267 V C 1.683 177.847 176.094 0.116 0.000 1.005 267 V CA -0.117 62.169 62.300 -0.023 0.000 1.089 267 V CB 0.239 31.886 31.823 -0.292 0.000 0.978 267 V HN 0.703 nan 8.190 nan 0.000 0.474 268 c N 3.704 122.272 118.600 -0.053 0.000 2.403 268 c HA -0.157 4.263 4.570 -0.250 0.000 0.279 268 c C 2.497 176.552 174.090 -0.058 0.000 1.269 268 c CA 0.815 57.012 56.329 -0.220 0.000 1.774 268 c CB -0.845 41.444 42.510 -0.369 0.000 1.993 268 c HN 0.959 nan 8.230 nan 0.000 0.496 269 Q N 0.961 120.740 119.800 -0.034 0.000 2.472 269 Q HA 0.058 4.248 4.340 -0.250 0.000 0.208 269 Q C 0.680 176.699 176.000 0.032 0.000 0.958 269 Q CA 0.527 56.325 55.803 -0.009 0.000 0.932 269 Q CB -0.453 28.256 28.738 -0.048 0.000 1.007 269 Q HN 0.675 nan 8.270 nan 0.000 0.508 270 R N 2.989 123.523 120.500 0.057 0.000 2.590 270 R HA 0.176 4.366 4.340 -0.250 0.000 0.274 270 R C -2.159 174.109 176.300 -0.054 0.000 1.061 270 R CA -1.307 54.723 56.100 -0.116 0.000 1.081 270 R CB 0.071 30.114 30.300 -0.427 0.000 0.984 270 R HN 0.055 nan 8.270 nan 0.000 0.448 271 P HA 0.160 nan 4.420 nan 0.000 0.292 271 P C -1.421 175.857 177.300 -0.035 0.000 1.326 271 P CA 0.005 63.130 63.100 0.042 0.000 0.787 271 P CB 0.699 32.431 31.700 0.054 0.000 0.903 272 Y N 1.092 121.445 120.300 0.088 0.000 2.665 272 Y HA 0.456 4.853 4.550 -0.255 0.000 0.336 272 Y C 1.326 177.308 175.900 0.137 0.000 1.085 272 Y CA -1.355 56.632 58.100 -0.189 0.000 1.096 272 Y CB 1.503 39.415 38.460 -0.913 0.000 1.301 272 Y HN 0.188 nan 8.280 nan 0.000 0.493 273 R N 0.325 120.974 120.500 0.248 0.000 2.637 273 R HA 0.344 4.534 4.340 -0.250 0.000 0.269 273 R C -1.127 175.436 176.300 0.439 0.000 1.089 273 R CA -0.278 55.959 56.100 0.228 0.000 1.177 273 R CB 0.780 31.053 30.300 -0.046 0.000 1.091 273 R HN 0.804 nan 8.270 nan 0.000 0.540 274 W N -1.404 119.991 121.300 0.158 0.000 3.039 274 W HA 0.635 5.145 4.660 -0.250 0.000 0.354 274 W C -1.844 174.757 176.519 0.137 0.000 1.206 274 W CA -0.998 56.492 57.345 0.242 0.000 1.134 274 W CB 0.585 30.211 29.460 0.276 0.000 1.493 274 W HN 0.129 nan 8.180 nan 0.000 0.591 275 V N 1.893 121.987 119.914 0.300 0.000 2.577 275 V HA 0.415 4.385 4.120 -0.250 0.000 0.303 275 V C -0.544 175.666 176.094 0.192 0.000 1.042 275 V CA -0.726 61.576 62.300 0.004 0.000 0.872 275 V CB 1.050 32.848 31.823 -0.042 0.000 0.998 275 V HN 0.849 nan 8.190 nan 0.000 0.423 276 c N 3.571 122.228 118.600 0.096 0.000 2.365 276 c HA 0.807 5.227 4.570 -0.250 0.000 0.349 276 c C 0.151 174.251 174.090 0.016 0.000 1.191 276 c CA -0.426 55.993 56.329 0.149 0.000 2.114 276 c CB 0.993 43.636 42.510 0.221 0.000 2.367 276 c HN 1.012 nan 8.230 nan 0.000 0.530 277 E N 0.355 120.511 120.200 -0.074 0.000 2.356 277 E HA 0.617 4.817 4.350 -0.250 0.000 0.275 277 E C -1.415 174.905 176.600 -0.468 0.000 0.904 277 E CA -0.167 56.052 56.400 -0.302 0.000 0.757 277 E CB 2.211 31.688 29.700 -0.371 0.000 1.232 277 E HN 0.664 nan 8.360 nan 0.000 0.442 278 T N 2.216 116.584 114.554 -0.309 0.000 2.993 278 T HA 0.340 4.540 4.350 -0.250 0.000 0.312 278 T C -1.576 173.017 174.700 -0.177 0.000 1.115 278 T CA -0.615 61.339 62.100 -0.242 0.000 1.027 278 T CB 1.397 70.123 68.868 -0.237 0.000 1.116 278 T HN 0.484 nan 8.240 nan 0.000 0.464 279 E N 2.506 122.656 120.200 -0.084 0.000 2.283 279 E HA 0.617 4.817 4.350 -0.250 0.000 0.271 279 E C -0.025 176.537 176.600 -0.063 0.000 1.031 279 E CA -0.534 55.829 56.400 -0.061 0.000 0.868 279 E CB 1.022 30.717 29.700 -0.009 0.000 1.094 279 E HN 0.487 nan 8.360 nan 0.000 0.401 280 L N 0.000 121.190 121.223 -0.055 0.000 2.949 280 L HA 0.000 4.190 4.340 -0.250 0.000 0.249 280 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 280 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502