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 1v4l_1_F DATA FIRST_RESID 201 DATA SEQUENCE GFCcPLGWSS YDEHcYQVFQ QKMNWEDAEK FcTQQHRGSH LVSFHSSEEV DATA SEQUENCE DFVVSKTSPI LKHDFVWMGL SNVWNECAKE WSDGTKLDYK AWSGQSDcIT DATA SEQUENCE SKTTDNQWLS MDcSSKRYVV cKFQA 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 201 G C 0.000 174.955 174.900 0.092 0.000 0.946 201 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 202 F N 1.112 121.044 119.950 -0.030 0.000 2.379 202 F HA 0.484 5.012 4.527 0.001 0.000 0.332 202 F C 0.794 176.577 175.800 -0.027 0.000 1.096 202 F CA -1.007 56.976 58.000 -0.028 0.000 1.105 202 F CB 1.444 40.419 39.000 -0.041 0.000 1.189 202 F HN 0.274 nan 8.300 nan 0.000 0.515 203 C N 1.658 121.058 119.300 0.168 0.000 2.520 203 C HA 0.331 4.792 4.460 0.001 0.000 0.376 203 C C -0.003 175.011 174.990 0.041 0.000 1.268 203 C CA -0.815 58.253 59.018 0.084 0.000 2.414 203 C CB 0.315 28.092 27.740 0.062 0.000 2.521 203 C HN 0.716 nan 8.230 nan 0.000 0.618 204 c N 3.457 122.088 118.600 0.052 0.000 2.273 204 c HA 0.423 4.994 4.570 0.001 0.000 0.328 204 c C -1.885 172.276 174.090 0.118 0.000 1.275 204 c CA -0.763 55.585 56.329 0.033 0.000 1.704 204 c CB -0.092 42.469 42.510 0.086 0.000 2.326 204 c HN 0.759 nan 8.230 nan 0.000 0.517 205 P HA 0.037 nan 4.420 nan 0.000 0.269 205 P C -0.079 177.421 177.300 0.334 0.000 1.211 205 P CA -0.331 62.876 63.100 0.178 0.000 0.781 205 P CB 0.360 32.152 31.700 0.153 0.000 0.877 206 L N 1.656 123.034 121.223 0.258 0.000 2.593 206 L HA 0.139 4.480 4.340 0.001 0.000 0.287 206 L C 1.487 178.553 176.870 0.326 0.000 1.243 206 L CA 2.365 57.344 54.840 0.233 0.000 0.890 206 L CB -0.727 41.423 42.059 0.152 0.000 1.134 206 L HN 0.794 nan 8.230 nan 0.000 0.502 207 G N 1.563 110.475 108.800 0.187 0.000 2.258 207 G HA2 -0.284 3.676 3.960 0.001 0.000 0.233 207 G HA3 -0.284 3.676 3.960 0.001 0.000 0.233 207 G C -0.279 174.553 174.900 -0.113 0.000 1.006 207 G CA 0.096 45.204 45.100 0.013 0.000 0.620 207 G HN 0.593 nan 8.290 nan 0.000 0.511 208 W N 1.254 122.604 121.300 0.083 0.000 2.578 208 W HA 0.803 5.464 4.660 0.001 0.000 0.346 208 W C 0.343 176.934 176.519 0.121 0.000 1.075 208 W CA -0.493 56.921 57.345 0.114 0.000 1.233 208 W CB 1.699 31.247 29.460 0.147 0.000 1.358 208 W HN 0.127 nan 8.180 nan 0.000 0.574 209 S N 0.786 116.735 115.700 0.415 0.000 2.568 209 S HA 0.600 5.071 4.470 0.001 0.000 0.302 209 S C -0.704 174.184 174.600 0.479 0.000 1.082 209 S CA -0.715 57.715 58.200 0.383 0.000 1.009 209 S CB 1.820 65.218 63.200 0.329 0.000 1.069 209 S HN 0.343 nan 8.310 nan 0.000 0.500 210 S N 1.197 117.125 115.700 0.381 0.000 2.549 210 S HA 0.727 5.198 4.470 0.001 0.000 0.297 210 S C -1.830 172.838 174.600 0.113 0.000 1.115 210 S CA -0.381 57.977 58.200 0.262 0.000 1.059 210 S CB 0.687 63.980 63.200 0.155 0.000 1.046 210 S HN 0.626 nan 8.310 nan 0.000 0.506 211 Y N 4.124 124.281 120.300 -0.237 0.000 2.287 211 Y HA 0.277 4.828 4.550 0.001 0.000 0.321 211 Y C -0.118 175.682 175.900 -0.166 0.000 1.173 211 Y CA -0.582 57.158 58.100 -0.601 0.000 1.124 211 Y CB 0.304 37.612 38.460 -1.919 0.000 1.201 211 Y HN 0.949 nan 8.280 nan 0.000 0.421 212 D N 2.773 122.851 120.400 -0.537 0.000 4.234 212 D HA -0.243 4.397 4.640 0.001 0.000 0.145 212 D C -0.055 176.191 176.300 -0.090 0.000 0.876 212 D CA 1.629 55.411 54.000 -0.364 0.000 1.055 212 D CB -0.386 40.177 40.800 -0.396 0.000 0.577 212 D HN 0.814 nan 8.370 nan 0.000 0.596 213 E N 0.257 120.502 120.200 0.076 0.000 2.734 213 E HA 0.198 4.548 4.350 0.001 0.000 0.211 213 E C -0.508 176.055 176.600 -0.062 0.000 0.991 213 E CA -0.055 56.360 56.400 0.025 0.000 1.065 213 E CB 0.569 30.259 29.700 -0.016 0.000 1.047 213 E HN 0.269 nan 8.360 nan 0.000 0.470 214 H N -0.462 118.552 119.070 -0.093 0.000 2.538 214 H HA 0.339 4.896 4.556 0.001 0.000 0.353 214 H C -0.640 174.548 175.328 -0.234 0.000 1.109 214 H CA -0.879 55.035 56.048 -0.223 0.000 1.192 214 H CB 1.069 30.703 29.762 -0.213 0.000 1.555 214 H HN 0.063 nan 8.280 nan 0.000 0.518 215 c N 3.198 121.460 118.600 -0.564 0.000 2.365 215 c HA 0.544 5.114 4.570 0.001 0.000 0.351 215 c C -0.559 173.493 174.090 -0.064 0.000 1.240 215 c CA -0.660 55.482 56.329 -0.312 0.000 2.062 215 c CB -0.954 41.028 42.510 -0.881 0.000 2.387 215 c HN 0.637 nan 8.230 nan 0.000 0.537 216 Y N 0.453 121.060 120.300 0.511 0.000 2.605 216 Y HA 0.714 5.265 4.550 0.002 0.000 0.343 216 Y C -0.003 176.079 175.900 0.303 0.000 1.036 216 Y CA -0.914 57.507 58.100 0.535 0.000 1.065 216 Y CB 1.171 39.906 38.460 0.458 0.000 1.288 216 Y HN 0.678 nan 8.280 nan 0.000 0.481 217 Q N 0.669 120.527 119.800 0.097 0.000 2.438 217 Q HA 0.624 4.965 4.340 0.001 0.000 0.272 217 Q C -2.392 173.471 176.000 -0.229 0.000 0.994 217 Q CA -0.648 54.907 55.803 -0.413 0.000 0.887 217 Q CB 2.460 30.336 28.738 -1.437 0.000 1.432 217 Q HN 0.589 nan 8.270 nan 0.000 0.392 218 V N 3.674 123.405 119.914 -0.305 0.000 2.394 218 V HA 0.509 4.630 4.120 0.001 0.000 0.282 218 V C -0.722 175.176 176.094 -0.326 0.000 1.031 218 V CA -0.315 61.894 62.300 -0.151 0.000 0.881 218 V CB 0.780 32.523 31.823 -0.133 0.000 0.982 218 V HN 0.588 nan 8.190 nan 0.000 0.451 219 F N 2.258 122.177 119.950 -0.052 0.000 2.411 219 F HA 0.368 4.896 4.527 0.002 0.000 0.352 219 F C 0.923 176.729 175.800 0.009 0.000 1.123 219 F CA -0.450 57.528 58.000 -0.035 0.000 1.044 219 F CB 1.698 40.664 39.000 -0.056 0.000 1.135 219 F HN 0.427 nan 8.300 nan 0.000 0.461 220 Q N 3.004 122.881 119.800 0.129 0.000 2.271 220 Q HA 0.041 4.381 4.340 0.001 0.000 0.206 220 Q C -0.742 175.477 176.000 0.365 0.000 0.860 220 Q CA 0.505 56.414 55.803 0.175 0.000 0.991 220 Q CB -0.245 28.524 28.738 0.053 0.000 1.232 220 Q HN 0.633 nan 8.270 nan 0.000 0.410 221 Q N -0.297 119.678 119.800 0.293 0.000 2.528 221 Q HA 0.534 4.875 4.340 0.001 0.000 0.289 221 Q C -1.061 174.687 176.000 -0.420 0.000 1.091 221 Q CA -1.001 54.777 55.803 -0.041 0.000 0.797 221 Q CB 2.140 30.786 28.738 -0.153 0.000 1.466 221 Q HN 0.008 nan 8.270 nan 0.000 0.436 222 K N 1.706 121.828 120.400 -0.463 0.000 2.443 222 K HA 0.699 5.020 4.320 0.001 0.000 0.252 222 K C -0.924 175.533 176.600 -0.239 0.000 0.933 222 K CA -0.390 55.593 56.287 -0.506 0.000 0.792 222 K CB 1.887 34.015 32.500 -0.620 0.000 1.185 222 K HN 0.621 nan 8.250 nan 0.000 0.425 223 M N -0.653 118.869 119.600 -0.129 0.000 2.732 223 M HA 0.344 4.825 4.480 0.001 0.000 0.272 223 M C -1.409 175.016 176.300 0.209 0.000 1.203 223 M CA -1.199 54.100 55.300 -0.000 0.000 0.841 223 M CB 1.206 33.785 32.600 -0.036 0.000 1.685 223 M HN 0.452 nan 8.290 nan 0.000 0.492 224 N N 0.295 119.133 118.700 0.231 0.000 2.354 224 N HA 0.127 4.867 4.740 0.001 0.000 0.246 224 N C 0.141 175.797 175.510 0.243 0.000 1.285 224 N CA -0.206 53.089 53.050 0.407 0.000 0.925 224 N CB 0.349 38.972 38.487 0.227 0.000 1.174 224 N HN 0.920 nan 8.380 nan 0.000 0.478 225 W N 0.240 121.348 121.300 -0.319 0.000 2.301 225 W HA -0.253 4.408 4.660 0.001 0.000 0.325 225 W C 1.777 178.051 176.519 -0.409 0.000 1.250 225 W CA 2.220 58.976 57.345 -0.982 0.000 1.261 225 W CB -0.210 28.550 29.460 -1.167 0.000 1.157 225 W HN 0.709 nan 8.180 nan 0.000 0.473 226 E N -0.462 119.780 120.200 0.071 0.000 2.035 226 E HA -0.306 4.045 4.350 0.001 0.000 0.204 226 E C 1.671 178.233 176.600 -0.063 0.000 1.025 226 E CA 1.945 58.388 56.400 0.070 0.000 0.835 226 E CB -0.704 29.046 29.700 0.083 0.000 0.764 226 E HN 0.265 nan 8.360 nan 0.000 0.457 227 D N 0.322 120.703 120.400 -0.031 0.000 2.182 227 D HA -0.155 4.486 4.640 0.001 0.000 0.201 227 D C 1.790 178.063 176.300 -0.046 0.000 0.986 227 D CA 1.298 55.290 54.000 -0.014 0.000 0.847 227 D CB -0.383 40.427 40.800 0.018 0.000 0.942 227 D HN 0.229 nan 8.370 nan 0.000 0.467 228 A N 0.955 123.683 122.820 -0.155 0.000 1.845 228 A HA -0.230 4.091 4.320 0.001 0.000 0.215 228 A C 2.181 179.606 177.584 -0.264 0.000 1.195 228 A CA 2.010 53.917 52.037 -0.216 0.000 0.616 228 A CB -0.661 18.159 19.000 -0.299 0.000 0.832 228 A HN 0.177 nan 8.150 nan 0.000 0.443 229 E N 0.383 120.265 120.200 -0.530 0.000 2.058 229 E HA -0.240 4.111 4.350 0.001 0.000 0.194 229 E C 1.985 178.486 176.600 -0.164 0.000 0.997 229 E CA 2.157 58.290 56.400 -0.446 0.000 0.801 229 E CB -0.322 29.003 29.700 -0.624 0.000 0.746 229 E HN 0.605 nan 8.360 nan 0.000 0.450 230 K N -0.980 119.354 120.400 -0.110 0.000 2.026 230 K HA -0.179 4.142 4.320 0.001 0.000 0.208 230 K C 2.178 178.735 176.600 -0.072 0.000 1.048 230 K CA 1.406 57.654 56.287 -0.065 0.000 0.929 230 K CB -0.546 31.933 32.500 -0.034 0.000 0.713 230 K HN 0.219 nan 8.250 nan 0.000 0.439 231 F N 1.535 121.375 119.950 -0.183 0.000 2.063 231 F HA -0.392 4.136 4.527 0.001 0.000 0.298 231 F C 2.203 177.852 175.800 -0.251 0.000 1.109 231 F CA 2.012 59.885 58.000 -0.212 0.000 1.212 231 F CB -0.590 38.267 39.000 -0.238 0.000 0.973 231 F HN 0.148 nan 8.300 nan 0.000 0.480 232 c N 0.096 118.676 118.600 -0.034 0.000 2.429 232 c HA -0.182 4.389 4.570 0.001 0.000 0.277 232 c C 2.954 176.920 174.090 -0.206 0.000 1.262 232 c CA 1.715 57.984 56.329 -0.100 0.000 1.733 232 c CB -1.675 40.839 42.510 0.006 0.000 2.010 232 c HN 0.742 nan 8.230 nan 0.000 0.483 233 T N -0.567 113.845 114.554 -0.237 0.000 2.822 233 T HA -0.279 4.072 4.350 0.001 0.000 0.270 233 T C 1.508 176.059 174.700 -0.248 0.000 1.064 233 T CA 1.777 63.704 62.100 -0.288 0.000 1.131 233 T CB -0.484 68.254 68.868 -0.217 0.000 0.858 233 T HN 0.693 nan 8.240 nan 0.000 0.483 234 Q N 0.021 119.657 119.800 -0.273 0.000 2.245 234 Q HA 0.035 4.376 4.340 0.001 0.000 0.201 234 Q C 2.592 178.417 176.000 -0.292 0.000 0.955 234 Q CA 0.749 56.379 55.803 -0.288 0.000 0.870 234 Q CB 0.039 28.571 28.738 -0.343 0.000 0.945 234 Q HN 0.580 nan 8.270 nan 0.000 0.461 235 Q N -0.573 119.047 119.800 -0.301 0.000 2.311 235 Q HA -0.001 4.339 4.340 0.001 0.000 0.203 235 Q C 0.421 176.408 176.000 -0.022 0.000 0.954 235 Q CA 0.968 56.695 55.803 -0.127 0.000 0.885 235 Q CB 0.426 29.168 28.738 0.007 0.000 0.963 235 Q HN 0.291 nan 8.270 nan 0.000 0.471 236 H N -0.756 118.132 119.070 -0.302 0.000 3.057 236 H HA 0.117 4.674 4.556 0.001 0.000 0.308 236 H C -1.153 173.870 175.328 -0.508 0.000 1.276 236 H CA -0.632 55.113 56.048 -0.505 0.000 1.325 236 H CB 1.095 30.261 29.762 -0.993 0.000 1.963 236 H HN -0.124 nan 8.280 nan 0.000 0.524 237 R N 1.480 121.790 120.500 -0.317 0.000 2.474 237 R HA 0.148 4.489 4.340 0.001 0.000 0.339 237 R C 0.687 176.935 176.300 -0.087 0.000 1.033 237 R CA 1.590 57.584 56.100 -0.175 0.000 0.997 237 R CB -1.303 28.876 30.300 -0.203 0.000 0.963 237 R HN 0.992 nan 8.270 nan 0.000 0.438 238 G N 2.265 110.987 108.800 -0.129 0.000 2.184 238 G HA2 -0.270 3.691 3.960 0.001 0.000 0.206 238 G HA3 -0.270 3.691 3.960 0.001 0.000 0.206 238 G C 0.072 174.935 174.900 -0.061 0.000 0.995 238 G CA 0.239 45.309 45.100 -0.050 0.000 0.651 238 G HN 0.740 nan 8.290 nan 0.000 0.511 239 S N 0.450 116.013 115.700 -0.228 0.000 2.592 239 S HA 0.686 5.157 4.470 0.001 0.000 0.271 239 S C 0.093 174.482 174.600 -0.351 0.000 1.326 239 S CA 0.131 58.257 58.200 -0.123 0.000 1.024 239 S CB 0.650 63.796 63.200 -0.091 0.000 0.921 239 S HN 0.474 nan 8.310 nan 0.000 0.527 240 H N 0.861 119.979 119.070 0.080 0.000 2.932 240 H HA 0.300 4.856 4.556 0.001 0.000 0.307 240 H C -0.674 174.658 175.328 0.007 0.000 1.391 240 H CA -0.697 55.360 56.048 0.014 0.000 1.130 240 H CB 0.542 30.311 29.762 0.011 0.000 1.836 240 H HN 0.531 nan 8.280 nan 0.000 0.522 241 L N 1.202 122.463 121.223 0.064 0.000 2.499 241 L HA -0.034 4.307 4.340 0.001 0.000 0.281 241 L C 0.986 177.853 176.870 -0.005 0.000 1.234 241 L CA 0.040 54.861 54.840 -0.033 0.000 0.839 241 L CB 0.322 42.251 42.059 -0.217 0.000 1.104 241 L HN 0.241 nan 8.230 nan 0.000 0.500 242 V N 3.128 123.019 119.914 -0.039 0.000 2.694 242 V HA 0.047 4.168 4.120 0.001 0.000 0.306 242 V C 0.480 176.310 176.094 -0.441 0.000 1.054 242 V CA 0.176 62.364 62.300 -0.186 0.000 1.161 242 V CB 1.187 32.905 31.823 -0.176 0.000 0.916 242 V HN 0.892 nan 8.190 nan 0.000 0.490 243 S N 6.732 122.142 115.700 -0.483 0.000 2.568 243 S HA 0.818 5.289 4.470 0.001 0.000 0.302 243 S C -1.096 173.087 174.600 -0.694 0.000 1.082 243 S CA -0.685 57.215 58.200 -0.500 0.000 1.009 243 S CB 1.763 64.806 63.200 -0.260 0.000 1.069 243 S HN 0.500 nan 8.310 nan 0.000 0.500 244 F N 0.950 120.796 119.950 -0.174 0.000 2.529 244 F HA 0.516 5.044 4.527 0.002 0.000 0.320 244 F C 0.983 176.683 175.800 -0.167 0.000 1.118 244 F CA -0.839 57.137 58.000 -0.040 0.000 0.915 244 F CB 1.943 41.132 39.000 0.315 0.000 1.161 244 F HN 0.726 nan 8.300 nan 0.000 0.445 245 H N -0.216 119.104 119.070 0.417 0.000 3.205 245 H HA 0.255 4.812 4.556 0.001 0.000 0.252 245 H C 0.162 175.614 175.328 0.208 0.000 1.015 245 H CA 0.447 56.648 56.048 0.255 0.000 1.192 245 H CB 0.993 30.847 29.762 0.154 0.000 1.474 245 H HN 0.476 nan 8.280 nan 0.000 0.484 246 S N -0.874 115.022 115.700 0.327 0.000 2.661 246 S HA 0.372 4.843 4.470 0.001 0.000 0.285 246 S C 0.885 175.572 174.600 0.145 0.000 1.138 246 S CA -0.459 57.864 58.200 0.205 0.000 0.855 246 S CB 2.435 65.753 63.200 0.196 0.000 1.136 246 S HN -0.019 nan 8.310 nan 0.000 0.484 247 S N 0.982 116.721 115.700 0.065 0.000 2.356 247 S HA -0.103 4.367 4.470 0.001 0.000 0.223 247 S C 1.554 176.167 174.600 0.022 0.000 1.032 247 S CA 1.798 59.998 58.200 0.001 0.000 1.005 247 S CB -0.642 62.547 63.200 -0.018 0.000 0.867 247 S HN 0.819 nan 8.310 nan 0.000 0.449 248 E N 1.429 121.674 120.200 0.075 0.000 2.085 248 E HA -0.163 4.188 4.350 0.001 0.000 0.194 248 E C 2.010 178.652 176.600 0.070 0.000 0.994 248 E CA 1.224 57.678 56.400 0.090 0.000 0.801 248 E CB -0.266 29.537 29.700 0.172 0.000 0.743 248 E HN 0.680 nan 8.360 nan 0.000 0.453 249 E N 0.555 120.882 120.200 0.211 0.000 2.038 249 E HA -0.212 4.139 4.350 0.001 0.000 0.195 249 E C 1.997 178.673 176.600 0.128 0.000 1.000 249 E CA 1.720 58.271 56.400 0.253 0.000 0.803 249 E CB -0.020 30.004 29.700 0.540 0.000 0.750 249 E HN 0.091 nan 8.360 nan 0.000 0.448 250 V N 2.002 121.930 119.914 0.023 0.000 2.278 250 V HA -0.333 3.788 4.120 0.001 0.000 0.251 250 V C 1.960 177.988 176.094 -0.110 0.000 1.062 250 V CA 2.251 64.370 62.300 -0.301 0.000 1.038 250 V CB -0.796 30.758 31.823 -0.449 0.000 0.646 250 V HN 0.355 nan 8.190 nan 0.000 0.447 251 D N -0.375 119.974 120.400 -0.085 0.000 2.137 251 D HA -0.251 4.390 4.640 0.001 0.000 0.189 251 D C 1.864 178.083 176.300 -0.135 0.000 0.998 251 D CA 1.912 55.858 54.000 -0.091 0.000 0.839 251 D CB -0.641 40.118 40.800 -0.068 0.000 0.962 251 D HN 0.425 nan 8.370 nan 0.000 0.446 252 F N 1.446 121.182 119.950 -0.357 0.000 2.063 252 F HA -0.328 4.200 4.527 0.001 0.000 0.297 252 F C 2.312 177.925 175.800 -0.313 0.000 1.099 252 F CA 1.554 59.261 58.000 -0.488 0.000 1.220 252 F CB -0.448 37.900 39.000 -1.088 0.000 0.972 252 F HN -0.149 nan 8.300 nan 0.000 0.487 253 V N -0.477 119.381 119.914 -0.093 0.000 2.343 253 V HA -0.295 3.826 4.120 0.001 0.000 0.247 253 V C 2.387 178.415 176.094 -0.110 0.000 1.051 253 V CA 1.654 63.942 62.300 -0.021 0.000 1.036 253 V CB -0.630 31.394 31.823 0.336 0.000 0.654 253 V HN 0.320 nan 8.190 nan 0.000 0.451 254 V N 0.331 120.187 119.914 -0.097 0.000 2.469 254 V HA -0.272 3.849 4.120 0.001 0.000 0.251 254 V C 2.717 178.710 176.094 -0.167 0.000 1.064 254 V CA 2.282 64.520 62.300 -0.102 0.000 1.066 254 V CB -0.739 31.035 31.823 -0.083 0.000 0.667 254 V HN 0.744 nan 8.190 nan 0.000 0.461 255 S N 0.402 115.950 115.700 -0.253 0.000 2.354 255 S HA -0.277 4.194 4.470 0.001 0.000 0.219 255 S C 2.098 176.514 174.600 -0.307 0.000 1.035 255 S CA 1.658 59.677 58.200 -0.302 0.000 1.037 255 S CB -0.329 62.602 63.200 -0.448 0.000 0.956 255 S HN 0.501 nan 8.310 nan 0.000 0.428 256 K N 1.308 121.467 120.400 -0.402 0.000 2.209 256 K HA -0.038 4.283 4.320 0.001 0.000 0.204 256 K C 2.491 178.963 176.600 -0.214 0.000 1.048 256 K CA 1.584 57.686 56.287 -0.308 0.000 0.940 256 K CB -1.417 30.891 32.500 -0.320 0.000 0.729 256 K HN 0.853 nan 8.250 nan 0.000 0.451 257 T N -1.147 113.298 114.554 -0.181 0.000 2.612 257 T HA -0.091 4.259 4.350 0.001 0.000 0.251 257 T C 2.185 176.774 174.700 -0.184 0.000 1.090 257 T CA 1.517 63.523 62.100 -0.157 0.000 1.198 257 T CB -0.844 67.961 68.868 -0.105 0.000 0.878 257 T HN 0.066 nan 8.240 nan 0.000 0.401 258 S N 2.795 118.397 115.700 -0.165 0.000 2.407 258 S HA -0.128 4.343 4.470 0.001 0.000 0.244 258 S C -0.455 174.023 174.600 -0.203 0.000 1.077 258 S CA 2.178 60.272 58.200 -0.177 0.000 1.159 258 S CB -1.524 61.599 63.200 -0.127 0.000 1.045 258 S HN 0.459 nan 8.310 nan 0.000 0.438 259 P HA -0.117 nan 4.420 nan 0.000 0.218 259 P C 0.977 178.167 177.300 -0.184 0.000 1.150 259 P CA 1.374 64.374 63.100 -0.167 0.000 0.841 259 P CB -0.048 31.561 31.700 -0.151 0.000 0.784 260 I N -3.070 117.375 120.570 -0.209 0.000 3.194 260 I HA 0.022 4.193 4.170 0.001 0.000 0.271 260 I C 1.164 177.108 176.117 -0.288 0.000 1.150 260 I CA 0.437 61.602 61.300 -0.226 0.000 1.440 260 I CB -0.062 37.804 38.000 -0.223 0.000 1.276 260 I HN -0.274 nan 8.210 nan 0.000 0.457 261 L N 1.631 122.652 121.223 -0.337 0.000 3.029 261 L HA 0.264 4.605 4.340 0.001 0.000 0.231 261 L C 1.232 177.895 176.870 -0.345 0.000 1.327 261 L CA -0.147 54.440 54.840 -0.423 0.000 1.166 261 L CB -0.239 41.488 42.059 -0.553 0.000 1.532 261 L HN 0.136 nan 8.230 nan 0.000 0.473 262 K N 0.176 120.356 120.400 -0.367 0.000 2.063 262 K HA -0.242 4.079 4.320 0.001 0.000 0.225 262 K C 0.153 176.407 176.600 -0.576 0.000 0.954 262 K CA 1.766 57.723 56.287 -0.551 0.000 0.988 262 K CB -0.330 31.743 32.500 -0.713 0.000 0.842 262 K HN 0.455 nan 8.250 nan 0.000 0.475 263 H N -0.219 118.748 119.070 -0.171 0.000 2.970 263 H HA 0.369 4.926 4.556 0.001 0.000 0.315 263 H C -0.246 174.919 175.328 -0.272 0.000 0.992 263 H CA -0.523 55.399 56.048 -0.210 0.000 1.363 263 H CB 1.405 31.073 29.762 -0.157 0.000 1.532 263 H HN 0.308 nan 8.280 nan 0.000 0.514 264 D N 1.460 121.664 120.400 -0.327 0.000 4.359 264 D HA 0.289 4.929 4.640 0.001 0.000 0.344 264 D C -1.231 174.494 176.300 -0.959 0.000 1.642 264 D CA -0.155 53.545 54.000 -0.500 0.000 0.981 264 D CB 1.086 41.849 40.800 -0.062 0.000 1.479 264 D HN 0.197 nan 8.370 nan 0.000 0.647 265 F N 0.124 120.089 119.950 0.026 0.000 2.619 265 F HA 0.587 5.114 4.527 0.001 0.000 0.308 265 F C -0.264 175.509 175.800 -0.046 0.000 1.097 265 F CA -0.821 57.159 58.000 -0.035 0.000 0.953 265 F CB 2.035 40.960 39.000 -0.124 0.000 1.287 265 F HN -0.048 nan 8.300 nan 0.000 0.446 266 V N 0.788 120.793 119.914 0.152 0.000 2.769 266 V HA 0.330 4.451 4.120 0.001 0.000 0.312 266 V C -1.017 175.168 176.094 0.151 0.000 1.061 266 V CA -1.170 61.202 62.300 0.120 0.000 0.931 266 V CB 2.313 34.229 31.823 0.155 0.000 1.010 266 V HN 0.763 nan 8.190 nan 0.000 0.433 267 W N 4.811 126.159 121.300 0.079 0.000 2.261 267 W HA 0.617 5.278 4.660 0.002 0.000 0.323 267 W C 0.207 176.731 176.519 0.009 0.000 1.243 267 W CA -0.707 56.663 57.345 0.041 0.000 1.210 267 W CB 1.229 30.622 29.460 -0.112 0.000 1.149 267 W HN 0.546 nan 8.180 nan 0.000 0.562 268 M N 1.672 121.505 119.600 0.388 0.000 2.530 268 M HA 0.576 5.057 4.480 0.001 0.000 0.307 268 M C 0.641 177.084 176.300 0.238 0.000 1.161 268 M CA -0.798 54.579 55.300 0.128 0.000 0.903 268 M CB 1.680 34.265 32.600 -0.025 0.000 1.711 268 M HN 0.529 nan 8.290 nan 0.000 0.451 269 G N 3.230 112.104 108.800 0.122 0.000 3.231 269 G HA2 0.195 4.156 3.960 0.001 0.000 0.213 269 G HA3 0.195 4.156 3.960 0.001 0.000 0.213 269 G C -0.310 174.760 174.900 0.284 0.000 1.058 269 G CA 0.190 45.484 45.100 0.323 0.000 1.643 269 G HN 0.605 nan 8.290 nan 0.000 0.548 270 L N 1.465 122.793 121.223 0.175 0.000 2.388 270 L HA 0.381 4.721 4.340 0.001 0.000 0.267 270 L C 0.139 176.627 176.870 -0.638 0.000 0.995 270 L CA -0.653 54.077 54.840 -0.185 0.000 0.864 270 L CB 1.718 43.702 42.059 -0.125 0.000 1.216 270 L HN 0.200 nan 8.230 nan 0.000 0.430 271 S N 1.160 116.296 115.700 -0.940 0.000 2.681 271 S HA 0.404 4.875 4.470 0.001 0.000 0.299 271 S C 0.379 174.546 174.600 -0.721 0.000 1.113 271 S CA -0.796 56.662 58.200 -1.237 0.000 1.013 271 S CB 1.581 63.775 63.200 -1.676 0.000 1.076 271 S HN 0.647 nan 8.310 nan 0.000 0.534 272 N N 0.562 118.886 118.700 -0.626 0.000 2.726 272 N HA -0.136 4.605 4.740 0.001 0.000 0.287 272 N C 0.791 176.030 175.510 -0.452 0.000 1.052 272 N CA 0.745 53.529 53.050 -0.444 0.000 0.805 272 N CB -0.802 37.483 38.487 -0.337 0.000 0.944 272 N HN 1.017 nan 8.380 nan 0.000 0.574 273 V N -2.093 117.446 119.914 -0.624 0.000 3.306 273 V HA 0.099 4.220 4.120 0.001 0.000 0.264 273 V C 1.419 177.139 176.094 -0.623 0.000 1.149 273 V CA 0.800 62.671 62.300 -0.715 0.000 1.143 273 V CB -0.572 30.651 31.823 -1.000 0.000 0.767 273 V HN 0.471 nan 8.190 nan 0.000 0.476 274 W N 0.223 121.420 121.300 -0.172 0.000 3.132 274 W HA 0.399 5.060 4.660 0.001 0.000 0.364 274 W C 1.976 178.336 176.519 -0.266 0.000 1.129 274 W CA -0.094 57.137 57.345 -0.190 0.000 1.815 274 W CB -0.050 29.296 29.460 -0.190 0.000 1.099 274 W HN 0.236 nan 8.180 nan 0.000 0.605 275 N N 1.749 120.380 118.700 -0.115 0.000 2.182 275 N HA -0.146 4.595 4.740 0.001 0.000 0.186 275 N C 1.393 176.814 175.510 -0.148 0.000 1.036 275 N CA 1.167 54.099 53.050 -0.196 0.000 0.850 275 N CB 0.077 38.440 38.487 -0.206 0.000 1.010 275 N HN 0.197 nan 8.380 nan 0.000 0.432 276 E N 0.499 120.636 120.200 -0.104 0.000 2.296 276 E HA 0.124 4.475 4.350 0.001 0.000 0.196 276 E C -0.557 176.024 176.600 -0.032 0.000 1.143 276 E CA -0.315 56.046 56.400 -0.065 0.000 1.145 276 E CB -0.208 29.456 29.700 -0.061 0.000 1.215 276 E HN 0.245 nan 8.360 nan 0.000 0.447 277 C N 1.358 120.643 119.300 -0.026 0.000 2.405 277 C HA 0.645 5.106 4.460 0.001 0.000 0.365 277 C C 0.891 175.877 174.990 -0.008 0.000 1.233 277 C CA -0.829 58.193 59.018 0.006 0.000 2.230 277 C CB 0.712 28.478 27.740 0.043 0.000 2.443 277 C HN 0.608 nan 8.230 nan 0.000 0.556 278 A N 3.386 126.209 122.820 0.004 0.000 2.409 278 A HA 0.508 4.828 4.320 0.001 0.000 0.267 278 A C -0.066 177.514 177.584 -0.008 0.000 1.127 278 A CA -0.118 51.922 52.037 0.005 0.000 0.795 278 A CB 0.075 19.082 19.000 0.011 0.000 1.061 278 A HN 0.907 nan 8.150 nan 0.000 0.502 279 K N 2.982 123.375 120.400 -0.010 0.000 2.324 279 K HA 0.593 4.914 4.320 0.001 0.000 0.253 279 K C -1.166 175.396 176.600 -0.063 0.000 0.932 279 K CA -0.556 55.703 56.287 -0.046 0.000 0.799 279 K CB 2.493 34.971 32.500 -0.037 0.000 1.154 279 K HN 0.753 nan 8.250 nan 0.000 0.425 280 E N 1.769 121.925 120.200 -0.074 0.000 2.272 280 E HA 0.179 4.529 4.350 0.001 0.000 0.269 280 E C -1.192 175.402 176.600 -0.009 0.000 0.877 280 E CA -0.791 55.593 56.400 -0.026 0.000 0.755 280 E CB 1.847 31.567 29.700 0.034 0.000 1.192 280 E HN 0.437 nan 8.360 nan 0.000 0.422 281 W N 2.944 124.271 121.300 0.044 0.000 2.655 281 W HA -0.057 4.604 4.660 0.001 0.000 0.333 281 W C 1.811 178.345 176.519 0.025 0.000 1.382 281 W CA 0.063 57.428 57.345 0.035 0.000 1.398 281 W CB 0.594 30.071 29.460 0.028 0.000 1.481 281 W HN 0.729 nan 8.180 nan 0.000 0.526 282 S N 1.014 116.920 115.700 0.344 0.000 2.414 282 S HA -0.414 4.057 4.470 0.001 0.000 0.241 282 S C 1.488 176.178 174.600 0.150 0.000 1.079 282 S CA 2.185 60.504 58.200 0.198 0.000 1.087 282 S CB -0.441 62.864 63.200 0.175 0.000 0.927 282 S HN 0.712 nan 8.310 nan 0.000 0.456 283 D N 0.653 121.141 120.400 0.147 0.000 2.363 283 D HA 0.231 4.872 4.640 0.001 0.000 0.226 283 D C 1.525 177.864 176.300 0.065 0.000 1.020 283 D CA 1.016 55.056 54.000 0.066 0.000 0.892 283 D CB -0.507 40.291 40.800 -0.003 0.000 0.900 283 D HN 0.773 nan 8.370 nan 0.000 0.531 284 G N -0.592 108.276 108.800 0.113 0.000 2.349 284 G HA2 -0.257 3.704 3.960 0.001 0.000 0.213 284 G HA3 -0.257 3.704 3.960 0.001 0.000 0.213 284 G C 0.607 175.573 174.900 0.111 0.000 1.044 284 G CA 0.105 45.261 45.100 0.094 0.000 0.633 284 G HN 0.477 nan 8.290 nan 0.000 0.506 285 T N 2.261 116.868 114.554 0.088 0.000 2.898 285 T HA 0.292 4.643 4.350 0.001 0.000 0.331 285 T C 0.554 175.377 174.700 0.207 0.000 1.085 285 T CA 1.090 63.236 62.100 0.076 0.000 1.129 285 T CB 0.829 69.654 68.868 -0.072 0.000 1.054 285 T HN 0.594 nan 8.240 nan 0.000 0.540 286 K N 1.912 122.414 120.400 0.170 0.000 2.205 286 K HA 0.200 4.521 4.320 0.001 0.000 0.279 286 K C 0.026 176.810 176.600 0.306 0.000 1.027 286 K CA -0.817 55.589 56.287 0.198 0.000 0.932 286 K CB 0.415 32.985 32.500 0.116 0.000 1.032 286 K HN 0.337 nan 8.250 nan 0.000 0.466 287 L N 5.090 126.480 121.223 0.278 0.000 2.436 287 L HA 0.045 4.386 4.340 0.001 0.000 0.244 287 L C 0.361 177.324 176.870 0.155 0.000 1.396 287 L CA 0.752 55.732 54.840 0.234 0.000 1.217 287 L CB -0.914 41.159 42.059 0.025 0.000 1.420 287 L HN 0.789 nan 8.230 nan 0.000 0.434 288 D N 0.867 121.379 120.400 0.187 0.000 2.154 288 D HA -0.127 4.514 4.640 0.001 0.000 0.211 288 D C 0.019 176.388 176.300 0.114 0.000 0.977 288 D CA 0.969 55.044 54.000 0.125 0.000 0.869 288 D CB 0.046 40.916 40.800 0.117 0.000 1.022 288 D HN 0.427 nan 8.370 nan 0.000 0.461 289 Y N 1.296 121.610 120.300 0.023 0.000 2.335 289 Y HA 0.320 4.871 4.550 0.001 0.000 0.331 289 Y C -0.412 175.430 175.900 -0.097 0.000 1.094 289 Y CA -0.197 57.885 58.100 -0.030 0.000 1.253 289 Y CB 0.439 38.890 38.460 -0.015 0.000 1.203 289 Y HN -0.231 nan 8.280 nan 0.000 0.508 290 K N 4.020 123.969 120.400 -0.752 0.000 2.306 290 K HA 0.865 5.186 4.320 0.001 0.000 0.236 290 K C -1.157 174.775 176.600 -1.113 0.000 1.013 290 K CA -0.957 54.770 56.287 -0.935 0.000 0.857 290 K CB 1.940 33.800 32.500 -1.066 0.000 1.214 290 K HN 0.629 nan 8.250 nan 0.000 0.449 291 A N 1.390 123.670 122.820 -0.901 0.000 3.367 291 A HA 0.189 4.510 4.320 0.001 0.000 0.208 291 A C -1.453 176.014 177.584 -0.195 0.000 1.043 291 A CA -0.744 51.021 52.037 -0.454 0.000 1.079 291 A CB -0.431 18.483 19.000 -0.145 0.000 1.314 291 A HN 0.743 nan 8.150 nan 0.000 0.668 292 W N 0.801 122.064 121.300 -0.062 0.000 2.274 292 W HA 0.121 4.781 4.660 0.000 0.000 0.345 292 W C 1.692 178.203 176.519 -0.013 0.000 1.265 292 W CA 0.332 57.656 57.345 -0.035 0.000 1.293 292 W CB 0.580 30.017 29.460 -0.039 0.000 1.175 292 W HN 0.682 nan 8.180 nan 0.000 0.577 293 S N 1.228 117.097 115.700 0.281 0.000 2.474 293 S HA 0.040 4.511 4.470 0.001 0.000 0.235 293 S C 1.599 176.276 174.600 0.128 0.000 0.997 293 S CA 0.562 58.856 58.200 0.156 0.000 0.949 293 S CB -0.435 62.837 63.200 0.120 0.000 0.766 293 S HN 1.417 nan 8.310 nan 0.000 0.517 294 G N 0.628 109.520 108.800 0.153 0.000 2.136 294 G HA2 -0.284 3.676 3.960 0.001 0.000 0.242 294 G HA3 -0.284 3.676 3.960 0.001 0.000 0.242 294 G C -0.266 174.669 174.900 0.059 0.000 0.989 294 G CA 0.283 45.444 45.100 0.102 0.000 0.682 294 G HN 0.901 nan 8.290 nan 0.000 0.522 295 Q N -0.020 119.812 119.800 0.054 0.000 2.301 295 Q HA 0.774 5.115 4.340 0.001 0.000 0.267 295 Q C -0.475 175.532 176.000 0.012 0.000 1.035 295 Q CA -0.469 55.356 55.803 0.037 0.000 0.856 295 Q CB 1.652 30.423 28.738 0.054 0.000 1.337 295 Q HN 0.232 nan 8.270 nan 0.000 0.450 296 S N 1.907 117.604 115.700 -0.004 0.000 2.570 296 S HA 0.519 4.990 4.470 0.001 0.000 0.286 296 S C -1.638 172.939 174.600 -0.038 0.000 1.099 296 S CA -0.799 57.370 58.200 -0.051 0.000 0.913 296 S CB 1.625 64.751 63.200 -0.123 0.000 1.085 296 S HN 0.694 nan 8.310 nan 0.000 0.480 297 D N 0.099 120.446 120.400 -0.088 0.000 2.423 297 D HA 0.784 5.425 4.640 0.001 0.000 0.235 297 D C -0.911 175.217 176.300 -0.287 0.000 1.011 297 D CA -0.142 53.810 54.000 -0.080 0.000 0.963 297 D CB 1.357 42.194 40.800 0.063 0.000 1.349 297 D HN 0.506 nan 8.370 nan 0.000 0.508 298 c N 0.459 118.953 118.600 -0.176 0.000 3.171 298 c HA 0.498 5.069 4.570 0.001 0.000 0.308 298 c C -0.874 173.249 174.090 0.055 0.000 1.334 298 c CA -0.811 55.320 56.329 -0.330 0.000 1.473 298 c CB 1.322 43.351 42.510 -0.803 0.000 1.866 298 c HN 0.464 nan 8.230 nan 0.000 0.465 299 I N 1.898 122.486 120.570 0.030 0.000 2.428 299 I HA 0.477 4.648 4.170 0.001 0.000 0.289 299 I C 0.664 177.019 176.117 0.397 0.000 1.019 299 I CA 0.761 62.164 61.300 0.172 0.000 1.351 299 I CB 0.785 38.804 38.000 0.032 0.000 1.412 299 I HN 0.660 nan 8.210 nan 0.000 0.513 300 T N 3.828 118.554 114.554 0.287 0.000 2.907 300 T HA 0.582 4.932 4.350 0.001 0.000 0.290 300 T C -0.900 173.889 174.700 0.149 0.000 1.066 300 T CA -0.467 61.771 62.100 0.229 0.000 1.012 300 T CB 1.600 70.487 68.868 0.030 0.000 1.184 300 T HN 0.633 nan 8.240 nan 0.000 0.522 301 S N 1.344 117.151 115.700 0.177 0.000 2.668 301 S HA 0.426 4.897 4.470 0.001 0.000 0.277 301 S C -1.050 173.670 174.600 0.200 0.000 1.170 301 S CA -0.788 57.524 58.200 0.187 0.000 0.994 301 S CB 0.559 63.789 63.200 0.050 0.000 1.051 301 S HN 0.675 nan 8.310 nan 0.000 0.484 302 K N 2.225 122.742 120.400 0.194 0.000 2.561 302 K HA 0.014 4.334 4.320 0.001 0.000 0.280 302 K C 1.513 178.086 176.600 -0.045 0.000 0.975 302 K CA 0.754 57.015 56.287 -0.044 0.000 1.024 302 K CB 0.194 32.664 32.500 -0.051 0.000 0.883 302 K HN 0.807 nan 8.250 nan 0.000 0.496 303 T N -2.069 112.409 114.554 -0.127 0.000 3.088 303 T HA -0.103 4.248 4.350 0.001 0.000 0.259 303 T C 1.680 176.334 174.700 -0.076 0.000 1.122 303 T CA 1.094 63.140 62.100 -0.090 0.000 1.095 303 T CB -0.289 68.495 68.868 -0.140 0.000 0.930 303 T HN 0.666 nan 8.240 nan 0.000 0.508 304 T N 1.803 116.323 114.554 -0.057 0.000 2.590 304 T HA 0.002 4.353 4.350 0.001 0.000 0.257 304 T C 0.653 175.339 174.700 -0.022 0.000 1.080 304 T CA 1.114 63.211 62.100 -0.004 0.000 1.180 304 T CB -0.510 68.367 68.868 0.016 0.000 0.865 304 T HN 0.683 nan 8.240 nan 0.000 0.403 305 D N 0.588 120.979 120.400 -0.016 0.000 2.553 305 D HA 0.260 4.901 4.640 0.001 0.000 0.249 305 D C -0.740 175.571 176.300 0.017 0.000 1.062 305 D CA -1.097 52.896 54.000 -0.011 0.000 1.085 305 D CB 0.252 41.045 40.800 -0.012 0.000 1.350 305 D HN 0.156 nan 8.370 nan 0.000 0.575 306 N N 0.199 118.906 118.700 0.011 0.000 2.819 306 N HA 0.005 4.746 4.740 0.001 0.000 0.284 306 N C -1.015 174.553 175.510 0.096 0.000 1.196 306 N CA 0.116 53.195 53.050 0.048 0.000 1.114 306 N CB -0.304 38.167 38.487 -0.026 0.000 1.437 306 N HN 0.325 nan 8.380 nan 0.000 0.518 307 Q N 2.156 122.084 119.800 0.213 0.000 2.292 307 Q HA 0.266 4.606 4.340 0.001 0.000 0.270 307 Q C -1.386 174.906 176.000 0.487 0.000 1.024 307 Q CA -0.781 55.165 55.803 0.238 0.000 0.768 307 Q CB 1.041 29.861 28.738 0.136 0.000 1.250 307 Q HN 0.359 nan 8.270 nan 0.000 0.447 308 W N 4.812 126.154 121.300 0.069 0.000 2.361 308 W HA 0.502 5.163 4.660 0.001 0.000 0.309 308 W C -0.868 175.726 176.519 0.124 0.000 1.122 308 W CA -0.673 56.738 57.345 0.111 0.000 1.208 308 W CB 0.277 29.798 29.460 0.101 0.000 1.246 308 W HN 0.437 nan 8.180 nan 0.000 0.490 309 L N 3.134 124.558 121.223 0.335 0.000 2.410 309 L HA 0.420 4.761 4.340 0.001 0.000 0.270 309 L C 0.364 177.348 176.870 0.189 0.000 0.983 309 L CA -0.725 54.253 54.840 0.231 0.000 0.822 309 L CB 1.978 44.137 42.059 0.167 0.000 1.285 309 L HN 0.365 nan 8.230 nan 0.000 0.409 310 S N 3.215 119.035 115.700 0.200 0.000 2.489 310 S HA 0.844 5.315 4.470 0.001 0.000 0.277 310 S C -0.354 174.342 174.600 0.161 0.000 1.230 310 S CA -0.680 57.625 58.200 0.175 0.000 1.053 310 S CB 0.599 63.922 63.200 0.204 0.000 0.955 310 S HN 0.558 nan 8.310 nan 0.000 0.488 311 M N 1.667 121.365 119.600 0.163 0.000 2.658 311 M HA 0.411 4.892 4.480 0.001 0.000 0.295 311 M C -0.601 175.818 176.300 0.199 0.000 1.248 311 M CA -0.918 54.452 55.300 0.118 0.000 0.843 311 M CB 1.374 33.953 32.600 -0.035 0.000 1.749 311 M HN 0.605 nan 8.290 nan 0.000 0.464 312 D N 0.620 121.106 120.400 0.144 0.000 2.586 312 D HA -0.085 4.555 4.640 0.001 0.000 0.234 312 D C 0.349 176.802 176.300 0.254 0.000 1.132 312 D CA 0.432 54.520 54.000 0.146 0.000 0.860 312 D CB 1.045 41.906 40.800 0.102 0.000 1.159 312 D HN 0.709 nan 8.370 nan 0.000 0.490 313 c N 3.159 121.844 118.600 0.141 0.000 2.546 313 c HA 0.015 4.585 4.570 0.001 0.000 0.275 313 c C 2.131 176.316 174.090 0.158 0.000 1.393 313 c CA 0.775 57.154 56.329 0.083 0.000 1.703 313 c CB -1.783 40.621 42.510 -0.177 0.000 1.710 313 c HN 0.614 nan 8.230 nan 0.000 0.581 314 S N -0.604 115.204 115.700 0.180 0.000 2.539 314 S HA 0.134 4.604 4.470 0.001 0.000 0.221 314 S C 0.522 175.225 174.600 0.173 0.000 0.987 314 S CA 0.261 58.549 58.200 0.148 0.000 0.929 314 S CB -0.246 63.006 63.200 0.087 0.000 0.832 314 S HN 0.616 nan 8.310 nan 0.000 0.492 315 S N 1.105 116.945 115.700 0.233 0.000 2.616 315 S HA 0.638 5.109 4.470 0.001 0.000 0.277 315 S C -0.676 174.026 174.600 0.169 0.000 1.234 315 S CA -0.776 57.511 58.200 0.144 0.000 1.028 315 S CB 0.783 64.019 63.200 0.061 0.000 0.988 315 S HN 0.218 nan 8.310 nan 0.000 0.522 316 K N 1.543 121.963 120.400 0.033 0.000 2.249 316 K HA 0.526 4.846 4.320 0.001 0.000 0.280 316 K C -0.026 176.434 176.600 -0.234 0.000 1.033 316 K CA -0.232 56.033 56.287 -0.037 0.000 0.946 316 K CB 0.460 32.908 32.500 -0.087 0.000 1.005 316 K HN 0.423 nan 8.250 nan 0.000 0.469 317 R N 1.935 122.195 120.500 -0.400 0.000 2.668 317 R HA 0.256 4.597 4.340 0.001 0.000 0.272 317 R C -0.897 175.125 176.300 -0.464 0.000 1.019 317 R CA -1.016 54.720 56.100 -0.607 0.000 0.894 317 R CB 0.603 30.108 30.300 -1.325 0.000 1.228 317 R HN 0.496 nan 8.270 nan 0.000 0.460 318 Y N 0.212 120.394 120.300 -0.198 0.000 2.607 318 Y HA 0.076 4.627 4.550 0.001 0.000 0.348 318 Y C 0.903 176.763 175.900 -0.066 0.000 1.261 318 Y CA 0.628 58.662 58.100 -0.110 0.000 1.480 318 Y CB 0.585 39.001 38.460 -0.073 0.000 1.358 318 Y HN 0.113 nan 8.280 nan 0.000 0.630 319 V N 2.547 122.557 119.914 0.161 0.000 2.680 319 V HA 0.539 4.659 4.120 0.001 0.000 0.309 319 V C -0.848 175.363 176.094 0.195 0.000 1.052 319 V CA -0.987 61.383 62.300 0.117 0.000 0.908 319 V CB 1.828 33.608 31.823 -0.072 0.000 1.001 319 V HN 0.418 nan 8.190 nan 0.000 0.431 320 V N 2.722 122.754 119.914 0.196 0.000 2.531 320 V HA 0.438 4.558 4.120 0.001 0.000 0.301 320 V C -0.335 175.909 176.094 0.250 0.000 1.034 320 V CA -0.397 62.050 62.300 0.244 0.000 0.865 320 V CB 1.799 33.756 31.823 0.224 0.000 0.995 320 V HN 1.029 nan 8.190 nan 0.000 0.424 321 c N 4.504 123.320 118.600 0.360 0.000 2.397 321 c HA 0.792 5.363 4.570 0.001 0.000 0.343 321 c C 0.072 174.432 174.090 0.451 0.000 1.188 321 c CA -0.769 55.792 56.329 0.387 0.000 1.992 321 c CB 1.280 44.103 42.510 0.521 0.000 2.358 321 c HN 0.958 nan 8.230 nan 0.000 0.518 322 K N 1.667 122.279 120.400 0.353 0.000 2.502 322 K HA 0.772 5.092 4.320 0.001 0.000 0.257 322 K C -1.502 175.238 176.600 0.232 0.000 0.938 322 K CA -0.332 56.036 56.287 0.134 0.000 0.819 322 K CB 1.774 34.190 32.500 -0.140 0.000 1.333 322 K HN 0.768 nan 8.250 nan 0.000 0.434 323 F N -0.475 119.383 119.950 -0.153 0.000 2.741 323 F HA 0.312 4.840 4.527 0.001 0.000 0.311 323 F C -1.621 174.001 175.800 -0.298 0.000 1.149 323 F CA -1.062 56.823 58.000 -0.191 0.000 0.930 323 F CB 1.334 40.138 39.000 -0.327 0.000 1.312 323 F HN 0.492 nan 8.300 nan 0.000 0.450 324 Q N 2.327 122.017 119.800 -0.182 0.000 2.286 324 Q HA 0.683 5.024 4.340 0.001 0.000 0.257 324 Q C -0.211 175.605 176.000 -0.306 0.000 0.941 324 Q CA -0.392 55.075 55.803 -0.559 0.000 0.912 324 Q CB 1.552 30.029 28.738 -0.434 0.000 1.192 324 Q HN 1.006 nan 8.270 nan 0.000 0.410 325 A N 0.000 122.582 122.820 -0.397 0.000 2.254 325 A HA 0.000 4.321 4.320 0.001 0.000 0.244 325 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 325 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486