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 2bml_1_B DATA FIRST_RESID 193 DATA SEQUENCE SYPKDKFEKI NGTWYYFDSS GYMLADRWRK HTDGNWYWFD NSGEMATGWK DATA SEQUENCE KIADKWYYFN EEGAMKTGWV KYKDTWYYLD AKEGAMVSNA FIQSADGTGW DATA SEQUENCE YYLKPDGTLA DRPEFTVEPD GLITVK 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 193 S HA 0.000 nan 4.470 nan 0.000 0.327 193 S C 0.000 174.533 174.600 -0.112 0.000 1.055 193 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 193 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 194 Y N 4.022 124.212 120.300 -0.182 0.000 2.379 194 Y HA 0.707 5.258 4.550 0.002 0.000 0.337 194 Y C -2.353 173.351 175.900 -0.326 0.000 1.238 194 Y CA -2.279 55.659 58.100 -0.270 0.000 1.405 194 Y CB -0.519 37.787 38.460 -0.256 0.000 1.310 194 Y HN 0.402 nan 8.280 nan 0.000 0.569 195 P HA 0.232 nan 4.420 nan 0.000 0.276 195 P C -1.529 175.442 177.300 -0.548 0.000 1.235 195 P CA -0.322 62.383 63.100 -0.658 0.000 0.772 195 P CB 1.083 32.197 31.700 -0.977 0.000 0.871 196 K N 1.538 121.706 120.400 -0.386 0.000 2.498 196 K HA 0.268 4.589 4.320 0.002 0.000 0.254 196 K C -0.714 175.783 176.600 -0.172 0.000 0.933 196 K CA -0.797 55.347 56.287 -0.238 0.000 0.806 196 K CB 1.201 33.526 32.500 -0.291 0.000 1.301 196 K HN 0.182 nan 8.250 nan 0.000 0.432 197 D N 1.555 121.866 120.400 -0.149 0.000 2.772 197 D HA -0.192 4.449 4.640 0.002 0.000 0.233 197 D C -1.105 175.142 176.300 -0.088 0.000 1.143 197 D CA 1.653 55.604 54.000 -0.080 0.000 0.700 197 D CB -0.551 40.250 40.800 0.002 0.000 1.076 197 D HN 0.613 nan 8.370 nan 0.000 0.430 198 K N -1.541 118.627 120.400 -0.387 0.000 2.607 198 K HA 0.484 4.805 4.320 0.002 0.000 0.287 198 K C -1.142 175.366 176.600 -0.152 0.000 0.996 198 K CA -0.929 55.312 56.287 -0.077 0.000 0.876 198 K CB 0.607 33.145 32.500 0.063 0.000 1.496 198 K HN -0.129 nan 8.250 nan 0.000 0.415 199 F N 1.316 121.420 119.950 0.256 0.000 2.420 199 F HA 0.290 4.818 4.527 0.002 0.000 0.352 199 F C 0.290 176.405 175.800 0.526 0.000 1.108 199 F CA 0.104 58.383 58.000 0.464 0.000 1.162 199 F CB 1.558 40.792 39.000 0.389 0.000 1.118 199 F HN 0.640 nan 8.300 nan 0.000 0.510 200 E N 3.253 123.822 120.200 0.616 0.000 2.171 200 E HA 0.244 4.595 4.350 0.002 0.000 0.271 200 E C -1.033 175.627 176.600 0.100 0.000 0.916 200 E CA -0.757 55.857 56.400 0.357 0.000 0.774 200 E CB 1.027 30.990 29.700 0.438 0.000 1.128 200 E HN 0.133 nan 8.360 nan 0.000 0.403 201 K N 5.823 125.989 120.400 -0.390 0.000 2.244 201 K HA 0.244 4.566 4.320 0.002 0.000 0.263 201 K C -0.580 175.844 176.600 -0.294 0.000 1.103 201 K CA -0.547 55.260 56.287 -0.800 0.000 0.966 201 K CB -0.405 31.344 32.500 -1.252 0.000 1.429 201 K HN 0.681 nan 8.250 nan 0.000 0.434 202 I N 0.962 121.489 120.570 -0.072 0.000 2.304 202 I HA 0.223 4.394 4.170 0.002 0.000 0.291 202 I C -0.149 175.957 176.117 -0.019 0.000 1.018 202 I CA -0.437 60.836 61.300 -0.044 0.000 1.260 202 I CB 0.267 38.226 38.000 -0.070 0.000 1.390 202 I HN 0.486 nan 8.210 nan 0.000 0.475 203 N N 5.799 124.467 118.700 -0.053 0.000 2.837 203 N HA -0.228 4.514 4.740 0.002 0.000 0.293 203 N C 0.790 176.295 175.510 -0.009 0.000 1.035 203 N CA 0.929 53.958 53.050 -0.034 0.000 0.831 203 N CB -0.483 37.990 38.487 -0.023 0.000 0.957 203 N HN 1.172 nan 8.380 nan 0.000 0.594 204 G N -0.264 108.515 108.800 -0.034 0.000 1.819 204 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 204 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 204 G C 0.070 174.950 174.900 -0.034 0.000 1.982 204 G CA -0.043 45.051 45.100 -0.010 0.000 1.468 204 G HN 0.680 nan 8.290 nan 0.000 0.474 205 T N -1.474 113.087 114.554 0.011 0.000 2.862 205 T HA 0.584 4.935 4.350 0.002 0.000 0.276 205 T C -0.395 174.236 174.700 -0.113 0.000 0.974 205 T CA -0.107 61.963 62.100 -0.049 0.000 0.966 205 T CB 1.807 70.593 68.868 -0.137 0.000 1.072 205 T HN 0.564 nan 8.240 nan 0.000 0.538 206 W N 0.404 121.623 121.300 -0.136 0.000 2.512 206 W HA 0.631 5.292 4.660 0.002 0.000 0.335 206 W C -0.911 175.495 176.519 -0.189 0.000 1.088 206 W CA -0.308 57.046 57.345 0.015 0.000 1.236 206 W CB 1.038 30.557 29.460 0.098 0.000 1.307 206 W HN 0.650 nan 8.180 nan 0.000 0.567 207 Y N 0.478 121.043 120.300 0.442 0.000 2.715 207 Y HA 0.519 5.070 4.550 0.002 0.000 0.331 207 Y C -1.278 174.629 175.900 0.011 0.000 1.197 207 Y CA -1.783 56.406 58.100 0.149 0.000 1.079 207 Y CB 1.429 39.757 38.460 -0.219 0.000 1.298 207 Y HN 0.274 nan 8.280 nan 0.000 0.477 208 Y N 0.585 120.559 120.300 -0.543 0.000 2.433 208 Y HA 0.643 5.194 4.550 0.002 0.000 0.337 208 Y C -2.216 173.193 175.900 -0.818 0.000 1.026 208 Y CA -1.736 55.903 58.100 -0.767 0.000 1.037 208 Y CB 1.187 38.932 38.460 -1.191 0.000 1.245 208 Y HN 0.429 nan 8.280 nan 0.000 0.443 209 F N 4.895 124.299 119.950 -0.909 0.000 2.477 209 F HA 0.329 4.857 4.527 0.002 0.000 0.335 209 F C 0.062 175.491 175.800 -0.618 0.000 1.130 209 F CA -1.050 56.639 58.000 -0.518 0.000 0.948 209 F CB 1.077 39.886 39.000 -0.318 0.000 1.154 209 F HN 0.544 nan 8.300 nan 0.000 0.439 210 D N 0.073 120.441 120.400 -0.053 0.000 2.314 210 D HA 0.042 4.683 4.640 0.002 0.000 0.252 210 D C 1.389 177.721 176.300 0.054 0.000 1.295 210 D CA 0.085 54.125 54.000 0.067 0.000 0.995 210 D CB -0.019 40.861 40.800 0.134 0.000 1.125 210 D HN 0.405 nan 8.370 nan 0.000 0.537 211 S N -1.194 114.553 115.700 0.079 0.000 2.399 211 S HA -0.196 4.275 4.470 0.002 0.000 0.231 211 S C 1.614 176.272 174.600 0.095 0.000 1.022 211 S CA 1.069 59.303 58.200 0.056 0.000 0.983 211 S CB -0.980 62.251 63.200 0.052 0.000 0.803 211 S HN 0.539 nan 8.310 nan 0.000 0.480 212 S N 0.203 116.015 115.700 0.187 0.000 2.593 212 S HA 0.521 4.992 4.470 0.002 0.000 0.217 212 S C 1.451 176.281 174.600 0.385 0.000 0.966 212 S CA 0.129 58.505 58.200 0.293 0.000 0.914 212 S CB -0.239 63.184 63.200 0.373 0.000 0.776 212 S HN 1.369 nan 8.310 nan 0.000 0.523 213 G N 0.240 109.235 108.800 0.324 0.000 2.143 213 G HA2 -0.270 3.692 3.960 0.002 0.000 0.249 213 G HA3 -0.270 3.692 3.960 0.002 0.000 0.249 213 G C -0.225 174.853 174.900 0.296 0.000 0.981 213 G CA -0.154 45.157 45.100 0.352 0.000 0.665 213 G HN 0.522 nan 8.290 nan 0.000 0.528 214 Y N -0.150 120.237 120.300 0.146 0.000 2.346 214 Y HA 0.555 5.107 4.550 0.002 0.000 0.330 214 Y C 1.049 176.966 175.900 0.030 0.000 1.178 214 Y CA -0.442 57.708 58.100 0.082 0.000 1.331 214 Y CB 0.966 39.434 38.460 0.014 0.000 1.253 214 Y HN 0.236 nan 8.280 nan 0.000 0.529 215 M N 5.080 124.727 119.600 0.077 0.000 2.105 215 M HA 0.278 4.759 4.480 0.002 0.000 0.350 215 M C -1.216 174.920 176.300 -0.272 0.000 1.308 215 M CA -0.274 54.842 55.300 -0.308 0.000 1.108 215 M CB 0.107 32.516 32.600 -0.318 0.000 1.622 215 M HN 0.517 nan 8.290 nan 0.000 0.468 216 L N 4.965 125.916 121.223 -0.454 0.000 2.455 216 L HA 0.435 4.776 4.340 0.002 0.000 0.272 216 L C 0.044 176.656 176.870 -0.431 0.000 1.174 216 L CA -0.352 54.211 54.840 -0.462 0.000 0.869 216 L CB 0.326 41.927 42.059 -0.764 0.000 1.130 216 L HN 0.852 nan 8.230 nan 0.000 0.474 217 A N 2.273 124.936 122.820 -0.261 0.000 2.488 217 A HA 0.435 4.756 4.320 0.002 0.000 0.298 217 A C -0.210 177.228 177.584 -0.243 0.000 1.044 217 A CA -0.493 51.408 52.037 -0.226 0.000 0.693 217 A CB 1.273 20.189 19.000 -0.139 0.000 1.272 217 A HN 0.817 nan 8.150 nan 0.000 0.402 218 D N -0.076 120.073 120.400 -0.417 0.000 2.735 218 D HA -0.163 4.478 4.640 0.002 0.000 0.235 218 D C 0.055 176.242 176.300 -0.187 0.000 1.175 218 D CA 2.201 55.982 54.000 -0.365 0.000 0.683 218 D CB -0.882 39.869 40.800 -0.080 0.000 1.008 218 D HN 1.119 nan 8.370 nan 0.000 0.416 219 R N -0.954 119.316 120.500 -0.383 0.000 2.753 219 R HA 0.650 4.991 4.340 0.002 0.000 0.272 219 R C -1.274 175.035 176.300 0.015 0.000 1.034 219 R CA -1.096 55.004 56.100 0.001 0.000 0.869 219 R CB 0.070 30.412 30.300 0.071 0.000 1.264 219 R HN 0.002 nan 8.270 nan 0.000 0.481 220 W N 1.008 122.508 121.300 0.333 0.000 2.089 220 W HA 0.642 5.303 4.660 0.002 0.000 0.362 220 W C 0.158 176.955 176.519 0.464 0.000 1.362 220 W CA 0.316 57.953 57.345 0.487 0.000 1.460 220 W CB 0.789 30.539 29.460 0.483 0.000 1.204 220 W HN 0.826 nan 8.180 nan 0.000 0.657 221 R N 0.951 121.977 120.500 0.877 0.000 2.572 221 R HA 0.272 4.613 4.340 0.002 0.000 0.273 221 R C -1.875 174.607 176.300 0.304 0.000 1.168 221 R CA -0.819 55.570 56.100 0.482 0.000 1.021 221 R CB 0.792 31.295 30.300 0.338 0.000 1.249 221 R HN 0.393 nan 8.270 nan 0.000 0.423 222 K N 3.430 123.671 120.400 -0.265 0.000 2.268 222 K HA 0.215 4.537 4.320 0.002 0.000 0.276 222 K C -0.661 175.821 176.600 -0.196 0.000 1.080 222 K CA -0.684 55.179 56.287 -0.707 0.000 0.910 222 K CB 0.235 31.887 32.500 -1.414 0.000 1.163 222 K HN 0.731 nan 8.250 nan 0.000 0.465 223 H N 1.187 120.231 119.070 -0.043 0.000 2.639 223 H HA -0.002 4.555 4.556 0.002 0.000 0.373 223 H C 1.092 176.400 175.328 -0.032 0.000 1.372 223 H CA 0.888 56.930 56.048 -0.011 0.000 1.448 223 H CB 1.118 30.957 29.762 0.128 0.000 1.544 223 H HN 0.669 nan 8.280 nan 0.000 0.615 224 T N -1.701 112.500 114.554 -0.587 0.000 3.163 224 T HA -0.108 4.244 4.350 0.002 0.000 0.260 224 T C 0.743 175.348 174.700 -0.158 0.000 1.156 224 T CA 0.764 62.653 62.100 -0.352 0.000 1.072 224 T CB -0.273 68.356 68.868 -0.397 0.000 0.937 224 T HN 0.676 nan 8.240 nan 0.000 0.528 225 D N 0.306 120.696 120.400 -0.017 0.000 2.349 225 D HA 0.238 4.879 4.640 0.002 0.000 0.214 225 D C 1.583 177.916 176.300 0.055 0.000 1.063 225 D CA 0.264 54.310 54.000 0.077 0.000 0.847 225 D CB -0.651 40.269 40.800 0.199 0.000 0.933 225 D HN 0.482 nan 8.370 nan 0.000 0.513 226 G N -0.001 108.803 108.800 0.007 0.000 2.159 226 G HA2 -0.292 3.669 3.960 0.002 0.000 0.256 226 G HA3 -0.292 3.669 3.960 0.002 0.000 0.256 226 G C -0.190 174.690 174.900 -0.033 0.000 0.977 226 G CA 0.035 45.115 45.100 -0.034 0.000 0.652 226 G HN 0.522 nan 8.290 nan 0.000 0.531 227 N N -1.074 117.648 118.700 0.037 0.000 2.430 227 N HA 0.642 5.383 4.740 0.002 0.000 0.298 227 N C -0.649 174.844 175.510 -0.029 0.000 1.130 227 N CA -0.701 52.348 53.050 -0.002 0.000 0.894 227 N CB 0.901 39.353 38.487 -0.059 0.000 1.209 227 N HN 0.266 nan 8.380 nan 0.000 0.503 228 W N 1.157 122.424 121.300 -0.055 0.000 2.496 228 W HA 0.438 5.099 4.660 0.002 0.000 0.327 228 W C -0.717 175.801 176.519 -0.002 0.000 1.086 228 W CA -0.233 57.202 57.345 0.151 0.000 1.222 228 W CB 0.672 30.239 29.460 0.178 0.000 1.304 228 W HN 0.398 nan 8.180 nan 0.000 0.547 229 Y N 0.581 121.242 120.300 0.601 0.000 2.634 229 Y HA 0.556 5.107 4.550 0.002 0.000 0.340 229 Y C -0.922 175.018 175.900 0.068 0.000 1.058 229 Y CA -1.603 56.632 58.100 0.226 0.000 1.081 229 Y CB 1.680 40.137 38.460 -0.004 0.000 1.295 229 Y HN 0.418 nan 8.280 nan 0.000 0.487 230 W N 1.512 122.395 121.300 -0.696 0.000 3.127 230 W HA 0.713 5.375 4.660 0.002 0.000 0.330 230 W C -2.432 173.434 176.519 -1.088 0.000 1.187 230 W CA -1.309 55.500 57.345 -0.893 0.000 1.198 230 W CB 1.376 30.077 29.460 -1.265 0.000 1.408 230 W HN 0.248 nan 8.180 nan 0.000 0.529 231 F N 3.733 122.973 119.950 -1.183 0.000 2.551 231 F HA 0.322 4.850 4.527 0.002 0.000 0.316 231 F C 0.848 175.863 175.800 -1.309 0.000 1.089 231 F CA -0.963 56.484 58.000 -0.921 0.000 0.915 231 F CB 1.044 39.699 39.000 -0.576 0.000 1.186 231 F HN 0.085 nan 8.300 nan 0.000 0.456 232 D N 0.990 121.056 120.400 -0.557 0.000 2.278 232 D HA -0.049 4.593 4.640 0.002 0.000 0.240 232 D C 0.908 177.025 176.300 -0.304 0.000 1.347 232 D CA 0.303 54.082 54.000 -0.369 0.000 0.945 232 D CB 0.588 41.312 40.800 -0.126 0.000 1.175 232 D HN 0.533 nan 8.370 nan 0.000 0.519 233 N N -0.382 118.243 118.700 -0.125 0.000 2.396 233 N HA -0.125 4.616 4.740 0.002 0.000 0.180 233 N C 1.315 176.796 175.510 -0.048 0.000 1.028 233 N CA 0.561 53.571 53.050 -0.068 0.000 0.893 233 N CB -0.062 38.423 38.487 -0.003 0.000 0.967 233 N HN 0.229 nan 8.380 nan 0.000 0.440 234 S N -0.797 114.886 115.700 -0.028 0.000 2.597 234 S HA 0.354 4.826 4.470 0.002 0.000 0.224 234 S C 1.321 175.980 174.600 0.099 0.000 0.955 234 S CA 0.148 58.371 58.200 0.038 0.000 0.933 234 S CB 0.091 63.332 63.200 0.068 0.000 0.788 234 S HN 0.392 nan 8.310 nan 0.000 0.488 235 G N 1.240 110.033 108.800 -0.011 0.000 2.166 235 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 235 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 235 G C -0.186 174.716 174.900 0.003 0.000 0.986 235 G CA 0.418 45.530 45.100 0.020 0.000 0.683 235 G HN 0.738 nan 8.290 nan 0.000 0.527 236 E N 0.032 120.118 120.200 -0.190 0.000 2.344 236 E HA 0.413 4.764 4.350 0.002 0.000 0.270 236 E C 1.148 177.593 176.600 -0.259 0.000 1.021 236 E CA -0.710 55.440 56.400 -0.417 0.000 0.887 236 E CB 0.262 29.779 29.700 -0.305 0.000 0.997 236 E HN 0.444 nan 8.360 nan 0.000 0.429 237 M N 3.678 123.141 119.600 -0.228 0.000 2.249 237 M HA 0.149 4.631 4.480 0.002 0.000 0.340 237 M C -0.485 175.573 176.300 -0.403 0.000 1.166 237 M CA -0.035 55.010 55.300 -0.424 0.000 1.115 237 M CB 0.585 33.094 32.600 -0.152 0.000 1.606 237 M HN 0.578 nan 8.290 nan 0.000 0.448 238 A N 4.219 126.670 122.820 -0.616 0.000 2.388 238 A HA 0.522 4.843 4.320 0.002 0.000 0.257 238 A C -0.236 177.004 177.584 -0.574 0.000 1.095 238 A CA -0.146 51.496 52.037 -0.658 0.000 0.791 238 A CB 0.345 18.619 19.000 -1.209 0.000 1.029 238 A HN 0.871 nan 8.150 nan 0.000 0.489 239 T N 0.782 115.143 114.554 -0.321 0.000 2.900 239 T HA 0.656 5.007 4.350 0.002 0.000 0.295 239 T C 0.643 175.280 174.700 -0.105 0.000 1.044 239 T CA 0.712 62.707 62.100 -0.176 0.000 0.995 239 T CB 1.443 70.256 68.868 -0.091 0.000 1.072 239 T HN 2.299 nan 8.240 nan 0.000 0.473 240 G N 1.730 110.397 108.800 -0.221 0.000 2.574 240 G HA2 -0.239 3.722 3.960 0.002 0.000 0.282 240 G HA3 -0.239 3.722 3.960 0.002 0.000 0.282 240 G C -0.674 174.121 174.900 -0.174 0.000 1.257 240 G CA 0.060 44.996 45.100 -0.273 0.000 0.956 240 G HN 0.758 nan 8.290 nan 0.000 0.560 241 W N 1.067 122.444 121.300 0.128 0.000 2.238 241 W HA 0.678 5.339 4.660 0.002 0.000 0.321 241 W C 0.697 177.409 176.519 0.321 0.000 1.293 241 W CA -0.115 57.379 57.345 0.248 0.000 1.204 241 W CB 1.002 30.537 29.460 0.125 0.000 1.167 241 W HN 0.275 nan 8.180 nan 0.000 0.553 242 K N 2.879 123.630 120.400 0.585 0.000 2.501 242 K HA 0.238 4.560 4.320 0.002 0.000 0.252 242 K C -1.251 175.295 176.600 -0.091 0.000 0.934 242 K CA -1.213 55.194 56.287 0.200 0.000 0.797 242 K CB 2.273 34.829 32.500 0.093 0.000 1.270 242 K HN 0.413 nan 8.250 nan 0.000 0.431 243 K N 4.266 124.278 120.400 -0.647 0.000 2.263 243 K HA 0.432 4.754 4.320 0.002 0.000 0.272 243 K C -0.675 175.576 176.600 -0.581 0.000 1.033 243 K CA -0.359 55.314 56.287 -1.023 0.000 0.884 243 K CB 0.445 32.000 32.500 -1.575 0.000 1.107 243 K HN 0.484 nan 8.250 nan 0.000 0.460 244 I N 3.656 124.001 120.570 -0.375 0.000 2.411 244 I HA 0.290 4.461 4.170 0.002 0.000 0.284 244 I C -0.093 175.960 176.117 -0.107 0.000 1.012 244 I CA -0.818 60.231 61.300 -0.417 0.000 1.119 244 I CB 1.793 39.321 38.000 -0.787 0.000 1.261 244 I HN 0.850 nan 8.210 nan 0.000 0.448 245 A N 4.763 127.525 122.820 -0.097 0.000 2.578 245 A HA -0.206 4.116 4.320 0.002 0.000 0.298 245 A C 0.673 178.233 177.584 -0.040 0.000 1.472 245 A CA 0.792 52.822 52.037 -0.011 0.000 0.734 245 A CB -1.569 17.476 19.000 0.076 0.000 1.091 245 A HN 0.970 nan 8.150 nan 0.000 0.426 246 D N -1.692 118.640 120.400 -0.113 0.000 2.911 246 D HA -0.179 4.462 4.640 0.002 0.000 0.227 246 D C 0.161 176.375 176.300 -0.144 0.000 1.164 246 D CA 2.192 56.117 54.000 -0.124 0.000 0.782 246 D CB -0.622 40.148 40.800 -0.051 0.000 1.094 246 D HN 0.955 nan 8.370 nan 0.000 0.425 247 K N -0.678 119.594 120.400 -0.213 0.000 2.464 247 K HA 0.429 4.750 4.320 0.002 0.000 0.253 247 K C -0.654 175.673 176.600 -0.454 0.000 0.933 247 K CA -0.665 55.465 56.287 -0.262 0.000 0.801 247 K CB 1.544 33.901 32.500 -0.239 0.000 1.271 247 K HN -0.123 nan 8.250 nan 0.000 0.430 248 W N 1.484 122.562 121.300 -0.370 0.000 2.449 248 W HA 0.416 5.077 4.660 0.002 0.000 0.331 248 W C -0.321 175.898 176.519 -0.500 0.000 1.119 248 W CA 0.042 57.246 57.345 -0.236 0.000 1.240 248 W CB 0.702 30.119 29.460 -0.071 0.000 1.251 248 W HN 0.443 nan 8.180 nan 0.000 0.576 249 Y N 0.696 121.206 120.300 0.350 0.000 2.615 249 Y HA 0.403 4.954 4.550 0.002 0.000 0.341 249 Y C -1.288 174.545 175.900 -0.112 0.000 1.089 249 Y CA -1.615 56.496 58.100 0.020 0.000 1.049 249 Y CB 1.716 40.082 38.460 -0.157 0.000 1.296 249 Y HN 0.285 nan 8.280 nan 0.000 0.470 250 Y N 1.796 121.769 120.300 -0.545 0.000 2.373 250 Y HA 0.673 5.224 4.550 0.002 0.000 0.336 250 Y C -2.008 173.445 175.900 -0.745 0.000 0.979 250 Y CA -1.731 55.853 58.100 -0.860 0.000 1.080 250 Y CB 0.839 38.456 38.460 -1.404 0.000 1.190 250 Y HN 0.472 nan 8.280 nan 0.000 0.446 251 F N 4.699 124.017 119.950 -1.052 0.000 2.492 251 F HA 0.404 4.932 4.527 0.002 0.000 0.327 251 F C 0.189 175.407 175.800 -0.969 0.000 1.079 251 F CA -1.003 56.560 58.000 -0.729 0.000 0.967 251 F CB 1.177 39.906 39.000 -0.451 0.000 1.169 251 F HN 0.621 nan 8.300 nan 0.000 0.472 252 N N 0.254 118.744 118.700 -0.350 0.000 2.364 252 N HA 0.072 4.813 4.740 0.002 0.000 0.264 252 N C 0.385 175.803 175.510 -0.153 0.000 1.263 252 N CA -0.457 52.463 53.050 -0.218 0.000 0.959 252 N CB 0.170 38.615 38.487 -0.070 0.000 1.204 252 N HN 0.684 nan 8.380 nan 0.000 0.550 253 E N -0.727 119.428 120.200 -0.074 0.000 2.333 253 E HA -0.205 4.146 4.350 0.002 0.000 0.200 253 E C 0.237 176.783 176.600 -0.090 0.000 1.010 253 E CA 1.163 57.530 56.400 -0.055 0.000 0.841 253 E CB -0.154 29.538 29.700 -0.012 0.000 0.757 253 E HN 0.680 nan 8.360 nan 0.000 0.508 254 E N -0.958 119.174 120.200 -0.113 0.000 2.481 254 E HA 0.136 4.487 4.350 0.002 0.000 0.198 254 E C 1.105 177.625 176.600 -0.133 0.000 1.027 254 E CA 0.301 56.599 56.400 -0.170 0.000 0.900 254 E CB 0.963 30.570 29.700 -0.154 0.000 0.993 254 E HN 0.316 nan 8.360 nan 0.000 0.482 255 G N 1.546 110.288 108.800 -0.098 0.000 2.213 255 G HA2 -0.312 3.650 3.960 0.002 0.000 0.236 255 G HA3 -0.312 3.650 3.960 0.002 0.000 0.236 255 G C 0.492 175.296 174.900 -0.160 0.000 0.991 255 G CA -0.124 44.951 45.100 -0.043 0.000 0.629 255 G HN 0.458 nan 8.290 nan 0.000 0.517 256 A N 1.311 123.965 122.820 -0.278 0.000 2.451 256 A HA 0.656 4.977 4.320 0.002 0.000 0.266 256 A C 0.716 178.188 177.584 -0.186 0.000 1.119 256 A CA 0.730 52.506 52.037 -0.435 0.000 0.786 256 A CB 0.182 19.019 19.000 -0.271 0.000 1.061 256 A HN 1.243 nan 8.150 nan 0.000 0.503 257 M N 3.149 122.654 119.600 -0.158 0.000 2.245 257 M HA 0.185 4.666 4.480 0.002 0.000 0.344 257 M C -0.171 175.984 176.300 -0.242 0.000 1.170 257 M CA 0.695 55.753 55.300 -0.402 0.000 1.135 257 M CB 0.324 32.756 32.600 -0.279 0.000 1.574 257 M HN 0.662 nan 8.290 nan 0.000 0.452 258 K N 2.319 122.563 120.400 -0.261 0.000 2.166 258 K HA 0.615 4.936 4.320 0.002 0.000 0.245 258 K C -0.554 175.966 176.600 -0.133 0.000 0.967 258 K CA -0.731 55.484 56.287 -0.119 0.000 0.863 258 K CB 1.932 34.422 32.500 -0.017 0.000 1.107 258 K HN 0.793 nan 8.250 nan 0.000 0.436 259 T N -2.256 112.238 114.554 -0.100 0.000 2.901 259 T HA 0.714 5.065 4.350 0.002 0.000 0.293 259 T C 0.431 175.036 174.700 -0.158 0.000 1.084 259 T CA -0.273 61.734 62.100 -0.155 0.000 1.008 259 T CB 1.682 70.486 68.868 -0.108 0.000 1.170 259 T HN 0.851 nan 8.240 nan 0.000 0.509 260 G N 0.105 108.696 108.800 -0.349 0.000 2.645 260 G HA2 -0.189 3.772 3.960 0.002 0.000 0.246 260 G HA3 -0.189 3.772 3.960 0.002 0.000 0.246 260 G C -0.727 174.077 174.900 -0.160 0.000 1.322 260 G CA -0.276 44.649 45.100 -0.291 0.000 0.898 260 G HN 0.978 nan 8.290 nan 0.000 0.573 261 W N 0.185 121.660 121.300 0.291 0.000 2.308 261 W HA 0.445 5.106 4.660 0.002 0.000 0.324 261 W C 0.797 177.549 176.519 0.388 0.000 1.387 261 W CA 0.346 57.934 57.345 0.406 0.000 1.250 261 W CB 0.809 30.461 29.460 0.320 0.000 1.257 261 W HN 0.752 nan 8.180 nan 0.000 0.554 262 V N 1.401 121.670 119.914 0.591 0.000 2.686 262 V HA 0.482 4.603 4.120 0.002 0.000 0.306 262 V C -0.597 175.554 176.094 0.094 0.000 1.065 262 V CA -1.910 60.529 62.300 0.231 0.000 0.894 262 V CB 1.563 33.344 31.823 -0.069 0.000 1.004 262 V HN 0.493 nan 8.190 nan 0.000 0.424 263 K N 3.377 123.530 120.400 -0.412 0.000 2.227 263 K HA 0.477 4.798 4.320 0.002 0.000 0.280 263 K C -1.896 174.572 176.600 -0.219 0.000 1.041 263 K CA -0.592 55.264 56.287 -0.719 0.000 0.905 263 K CB 1.098 32.776 32.500 -1.370 0.000 1.068 263 K HN 0.895 nan 8.250 nan 0.000 0.470 264 Y N 4.191 124.422 120.300 -0.115 0.000 2.326 264 Y HA 0.191 4.743 4.550 0.002 0.000 0.329 264 Y C -0.659 175.255 175.900 0.023 0.000 0.973 264 Y CA -0.525 57.545 58.100 -0.050 0.000 1.162 264 Y CB 1.016 39.479 38.460 0.005 0.000 1.147 264 Y HN 0.824 nan 8.280 nan 0.000 0.456 265 K N 5.441 125.538 120.400 -0.505 0.000 3.077 265 K HA -0.255 4.066 4.320 0.002 0.000 0.264 265 K C 0.119 176.604 176.600 -0.191 0.000 1.008 265 K CA 1.237 57.285 56.287 -0.400 0.000 0.740 265 K CB -1.000 31.191 32.500 -0.516 0.000 1.273 265 K HN 1.027 nan 8.250 nan 0.000 0.477 266 D N -2.743 117.545 120.400 -0.187 0.000 2.946 266 D HA -0.174 4.467 4.640 0.002 0.000 0.202 266 D C -0.413 175.800 176.300 -0.145 0.000 1.068 266 D CA 2.301 56.205 54.000 -0.159 0.000 1.011 266 D CB -1.782 38.959 40.800 -0.098 0.000 1.105 266 D HN 0.501 nan 8.370 nan 0.000 0.425 267 T N -3.048 111.443 114.554 -0.105 0.000 2.841 267 T HA 0.607 4.958 4.350 0.002 0.000 0.283 267 T C -0.160 174.509 174.700 -0.052 0.000 1.000 267 T CA -0.882 61.183 62.100 -0.057 0.000 0.977 267 T CB 0.985 69.834 68.868 -0.032 0.000 0.979 267 T HN 0.210 nan 8.240 nan 0.000 0.446 268 W N 1.705 123.010 121.300 0.008 0.000 2.261 268 W HA 0.579 5.240 4.660 0.002 0.000 0.323 268 W C -0.546 175.992 176.519 0.032 0.000 1.243 268 W CA -0.230 57.199 57.345 0.140 0.000 1.210 268 W CB 0.542 30.072 29.460 0.117 0.000 1.149 268 W HN 0.635 nan 8.180 nan 0.000 0.562 269 Y N 0.961 121.604 120.300 0.571 0.000 2.576 269 Y HA 0.375 4.926 4.550 0.002 0.000 0.346 269 Y C -1.125 174.906 175.900 0.219 0.000 1.018 269 Y CA -1.627 56.673 58.100 0.335 0.000 1.050 269 Y CB 1.617 40.243 38.460 0.278 0.000 1.280 269 Y HN 0.257 nan 8.280 nan 0.000 0.474 270 Y N 2.816 123.056 120.300 -0.101 0.000 2.332 270 Y HA 0.606 5.157 4.550 0.002 0.000 0.326 270 Y C -1.619 174.129 175.900 -0.252 0.000 0.978 270 Y CA -1.217 56.560 58.100 -0.538 0.000 1.205 270 Y CB 0.667 38.417 38.460 -1.183 0.000 1.131 270 Y HN 0.498 nan 8.280 nan 0.000 0.462 271 L N 5.431 126.228 121.223 -0.710 0.000 2.312 271 L HA 0.283 4.624 4.340 0.002 0.000 0.281 271 L C 0.505 176.885 176.870 -0.817 0.000 1.070 271 L CA -0.722 53.795 54.840 -0.538 0.000 0.805 271 L CB 0.744 42.612 42.059 -0.318 0.000 1.174 271 L HN 0.615 nan 8.230 nan 0.000 0.434 272 D N 1.684 121.783 120.400 -0.502 0.000 2.548 272 D HA -0.085 4.557 4.640 0.002 0.000 0.231 272 D C 0.873 176.979 176.300 -0.323 0.000 1.142 272 D CA 0.549 54.327 54.000 -0.370 0.000 0.866 272 D CB 1.368 42.057 40.800 -0.185 0.000 1.190 272 D HN 0.737 nan 8.370 nan 0.000 0.469 273 A N 4.890 127.594 122.820 -0.194 0.000 1.908 273 A HA -0.182 4.139 4.320 0.002 0.000 0.218 273 A C 1.938 179.480 177.584 -0.070 0.000 1.181 273 A CA 1.282 53.266 52.037 -0.088 0.000 0.627 273 A CB 0.074 19.093 19.000 0.032 0.000 0.818 273 A HN 0.539 nan 8.150 nan 0.000 0.445 274 K N -1.322 119.033 120.400 -0.074 0.000 2.266 274 K HA 0.092 4.413 4.320 0.002 0.000 0.209 274 K C 1.845 178.351 176.600 -0.157 0.000 1.065 274 K CA 0.588 56.829 56.287 -0.076 0.000 0.946 274 K CB -0.450 32.020 32.500 -0.050 0.000 1.069 274 K HN 0.330 nan 8.250 nan 0.000 0.472 275 E N 0.304 120.404 120.200 -0.166 0.000 2.085 275 E HA -0.143 4.208 4.350 0.002 0.000 0.194 275 E C 1.400 177.886 176.600 -0.191 0.000 0.994 275 E CA 1.463 57.734 56.400 -0.215 0.000 0.801 275 E CB -0.133 29.479 29.700 -0.147 0.000 0.743 275 E HN 0.594 nan 8.360 nan 0.000 0.453 276 G N 0.804 109.508 108.800 -0.160 0.000 2.253 276 G HA2 -0.333 3.628 3.960 0.002 0.000 0.251 276 G HA3 -0.333 3.628 3.960 0.002 0.000 0.251 276 G C 0.593 175.434 174.900 -0.099 0.000 0.998 276 G CA 0.479 45.511 45.100 -0.114 0.000 0.621 276 G HN 0.657 nan 8.290 nan 0.000 0.524 277 A N 1.086 123.795 122.820 -0.186 0.000 2.511 277 A HA 0.564 4.885 4.320 0.002 0.000 0.242 277 A C 0.844 178.260 177.584 -0.280 0.000 1.069 277 A CA 0.916 52.649 52.037 -0.507 0.000 0.763 277 A CB 0.147 18.898 19.000 -0.416 0.000 1.001 277 A HN 1.336 nan 8.150 nan 0.000 0.498 278 M N 3.974 123.457 119.600 -0.195 0.000 2.269 278 M HA 0.197 4.678 4.480 0.002 0.000 0.350 278 M C -0.680 175.593 176.300 -0.046 0.000 1.429 278 M CA 0.178 55.460 55.300 -0.030 0.000 1.063 278 M CB -0.028 32.650 32.600 0.130 0.000 1.841 278 M HN 0.442 nan 8.290 nan 0.000 0.455 279 V N 5.604 125.494 119.914 -0.041 0.000 2.649 279 V HA 0.460 4.581 4.120 0.002 0.000 0.292 279 V C 0.045 176.117 176.094 -0.037 0.000 1.055 279 V CA -0.154 62.139 62.300 -0.012 0.000 1.023 279 V CB 1.255 33.120 31.823 0.071 0.000 0.992 279 V HN 1.013 nan 8.190 nan 0.000 0.480 280 S N 2.896 118.561 115.700 -0.057 0.000 2.537 280 S HA 0.462 4.933 4.470 0.002 0.000 0.270 280 S C -0.211 174.318 174.600 -0.119 0.000 1.142 280 S CA -0.570 57.560 58.200 -0.118 0.000 0.870 280 S CB 1.168 64.313 63.200 -0.092 0.000 1.112 280 S HN 0.968 nan 8.310 nan 0.000 0.466 281 N N 0.273 118.837 118.700 -0.228 0.000 2.714 281 N HA -0.209 4.533 4.740 0.002 0.000 0.253 281 N C -0.279 175.230 175.510 -0.002 0.000 1.024 281 N CA 0.569 53.560 53.050 -0.098 0.000 0.726 281 N CB -1.208 37.294 38.487 0.025 0.000 0.908 281 N HN 1.251 nan 8.380 nan 0.000 0.542 282 A N 0.548 123.289 122.820 -0.131 0.000 2.602 282 A HA 0.756 5.078 4.320 0.002 0.000 0.290 282 A C -1.470 176.092 177.584 -0.037 0.000 1.114 282 A CA -0.563 51.499 52.037 0.041 0.000 0.683 282 A CB 0.907 19.953 19.000 0.077 0.000 1.281 282 A HN 0.176 nan 8.150 nan 0.000 0.416 283 F N 0.944 121.008 119.950 0.190 0.000 2.444 283 F HA 0.594 5.122 4.527 0.002 0.000 0.342 283 F C 0.005 176.025 175.800 0.366 0.000 1.121 283 F CA -0.706 57.456 58.000 0.269 0.000 0.997 283 F CB 1.653 40.685 39.000 0.053 0.000 1.130 283 F HN 0.219 nan 8.300 nan 0.000 0.454 284 I N 2.939 123.829 120.570 0.532 0.000 2.412 284 I HA 0.260 4.431 4.170 0.002 0.000 0.296 284 I C 0.078 176.449 176.117 0.423 0.000 0.987 284 I CA -0.888 60.622 61.300 0.350 0.000 1.180 284 I CB 1.539 39.502 38.000 -0.061 0.000 1.340 284 I HN 0.590 nan 8.210 nan 0.000 0.455 285 Q N 2.888 122.775 119.800 0.144 0.000 2.352 285 Q HA 0.168 4.509 4.340 0.002 0.000 0.260 285 Q C 0.327 176.303 176.000 -0.041 0.000 0.976 285 Q CA -0.176 55.459 55.803 -0.280 0.000 0.881 285 Q CB 1.135 29.582 28.738 -0.484 0.000 1.235 285 Q HN 0.775 nan 8.270 nan 0.000 0.419 286 S N 0.874 116.519 115.700 -0.090 0.000 2.584 286 S HA 0.191 4.662 4.470 0.002 0.000 0.270 286 S C 1.042 175.640 174.600 -0.003 0.000 1.346 286 S CA -0.154 58.102 58.200 0.093 0.000 1.018 286 S CB 1.262 64.466 63.200 0.007 0.000 0.899 286 S HN 0.727 nan 8.310 nan 0.000 0.542 287 A N 1.082 123.920 122.820 0.030 0.000 2.076 287 A HA -0.099 4.222 4.320 0.002 0.000 0.220 287 A C 1.420 178.986 177.584 -0.030 0.000 1.160 287 A CA 1.650 53.692 52.037 0.009 0.000 0.653 287 A CB -0.863 18.144 19.000 0.012 0.000 0.801 287 A HN 0.973 nan 8.150 nan 0.000 0.455 288 D N -2.919 117.448 120.400 -0.055 0.000 2.501 288 D HA 0.322 4.963 4.640 0.002 0.000 0.226 288 D C 1.055 177.293 176.300 -0.104 0.000 1.198 288 D CA 0.428 54.387 54.000 -0.068 0.000 0.830 288 D CB -0.721 40.044 40.800 -0.058 0.000 1.014 288 D HN 0.551 nan 8.370 nan 0.000 0.496 289 G N 0.231 108.940 108.800 -0.151 0.000 2.238 289 G HA2 -0.459 3.503 3.960 0.002 0.000 0.270 289 G HA3 -0.459 3.503 3.960 0.002 0.000 0.270 289 G C 1.291 176.045 174.900 -0.244 0.000 0.977 289 G CA 1.271 46.239 45.100 -0.220 0.000 0.639 289 G HN 0.407 nan 8.290 nan 0.000 0.544 290 T N -0.128 114.312 114.554 -0.191 0.000 2.624 290 T HA 0.224 4.576 4.350 0.002 0.000 0.268 290 T C 1.746 176.318 174.700 -0.213 0.000 1.041 290 T CA 2.574 64.574 62.100 -0.166 0.000 1.159 290 T CB -0.244 68.548 68.868 -0.127 0.000 0.863 290 T HN 1.515 nan 8.240 nan 0.000 0.434 291 G N -1.766 106.846 108.800 -0.313 0.000 2.933 291 G HA2 0.526 4.487 3.960 0.002 0.000 0.203 291 G HA3 0.526 4.487 3.960 0.002 0.000 0.203 291 G C -1.883 172.666 174.900 -0.586 0.000 1.170 291 G CA -0.850 44.055 45.100 -0.325 0.000 0.880 291 G HN 0.324 nan 8.290 nan 0.000 0.573 292 W N -1.679 119.506 121.300 -0.191 0.000 3.040 292 W HA 0.783 5.444 4.660 0.002 0.000 0.344 292 W C -1.588 174.735 176.519 -0.327 0.000 1.201 292 W CA -0.879 56.405 57.345 -0.102 0.000 1.119 292 W CB 1.195 30.745 29.460 0.150 0.000 1.478 292 W HN 0.412 nan 8.180 nan 0.000 0.586 293 Y N 0.543 121.140 120.300 0.496 0.000 2.442 293 Y HA 0.359 4.910 4.550 0.002 0.000 0.344 293 Y C -1.004 175.096 175.900 0.334 0.000 0.976 293 Y CA -1.300 57.007 58.100 0.345 0.000 1.040 293 Y CB 1.885 40.524 38.460 0.298 0.000 1.228 293 Y HN 0.293 nan 8.280 nan 0.000 0.451 294 Y N 3.852 124.279 120.300 0.212 0.000 2.330 294 Y HA 0.675 5.226 4.550 0.002 0.000 0.336 294 Y C -1.609 174.267 175.900 -0.041 0.000 1.036 294 Y CA -1.371 56.651 58.100 -0.129 0.000 1.125 294 Y CB 0.791 39.056 38.460 -0.326 0.000 1.194 294 Y HN 0.543 nan 8.280 nan 0.000 0.469 295 L N 6.902 127.598 121.223 -0.878 0.000 2.296 295 L HA 0.440 4.781 4.340 0.002 0.000 0.286 295 L C -0.034 176.151 176.870 -1.141 0.000 1.023 295 L CA -0.593 53.835 54.840 -0.688 0.000 0.812 295 L CB 1.365 43.236 42.059 -0.313 0.000 1.223 295 L HN 0.593 nan 8.230 nan 0.000 0.421 296 K N 3.491 123.448 120.400 -0.738 0.000 2.187 296 K HA 0.123 4.444 4.320 0.002 0.000 0.247 296 K C -1.604 174.828 176.600 -0.280 0.000 1.019 296 K CA -1.277 54.737 56.287 -0.454 0.000 0.893 296 K CB 0.222 32.608 32.500 -0.189 0.000 1.025 296 K HN 0.238 nan 8.250 nan 0.000 0.500 297 P HA -0.185 nan 4.420 nan 0.000 0.219 297 P C 0.256 177.490 177.300 -0.110 0.000 1.146 297 P CA 1.367 64.416 63.100 -0.085 0.000 0.808 297 P CB 0.068 31.751 31.700 -0.028 0.000 0.779 298 D N -2.234 118.084 120.400 -0.137 0.000 2.340 298 D HA 0.081 4.723 4.640 0.002 0.000 0.220 298 D C 1.462 177.647 176.300 -0.192 0.000 1.039 298 D CA 0.563 54.460 54.000 -0.172 0.000 0.866 298 D CB -0.757 39.949 40.800 -0.157 0.000 0.913 298 D HN 0.207 nan 8.370 nan 0.000 0.523 299 G N 0.226 108.920 108.800 -0.176 0.000 2.268 299 G HA2 -0.287 3.674 3.960 0.002 0.000 0.240 299 G HA3 -0.287 3.674 3.960 0.002 0.000 0.240 299 G C 0.584 175.332 174.900 -0.253 0.000 1.010 299 G CA 0.469 45.499 45.100 -0.116 0.000 0.618 299 G HN 0.819 nan 8.290 nan 0.000 0.516 300 T N -0.086 114.217 114.554 -0.418 0.000 2.898 300 T HA 0.600 4.951 4.350 0.002 0.000 0.301 300 T C 0.610 175.120 174.700 -0.317 0.000 1.049 300 T CA 0.017 61.739 62.100 -0.630 0.000 1.095 300 T CB 2.067 70.660 68.868 -0.459 0.000 0.976 300 T HN 1.260 nan 8.240 nan 0.000 0.539 301 L N 1.996 123.107 121.223 -0.187 0.000 2.461 301 L HA 0.539 4.881 4.340 0.002 0.000 0.272 301 L C 0.236 177.107 176.870 0.001 0.000 1.197 301 L CA -0.165 54.683 54.840 0.014 0.000 0.836 301 L CB -0.181 41.975 42.059 0.160 0.000 1.105 301 L HN 0.962 nan 8.230 nan 0.000 0.477 302 A N 3.542 126.400 122.820 0.063 0.000 2.253 302 A HA 0.358 4.679 4.320 0.002 0.000 0.316 302 A C 0.595 178.238 177.584 0.099 0.000 1.327 302 A CA -0.567 51.521 52.037 0.085 0.000 0.917 302 A CB -0.019 19.091 19.000 0.184 0.000 1.162 302 A HN 0.873 nan 8.150 nan 0.000 0.535 303 D N 1.333 121.770 120.400 0.062 0.000 2.077 303 D HA -0.048 4.594 4.640 0.002 0.000 0.196 303 D C 0.456 176.789 176.300 0.055 0.000 0.986 303 D CA 1.441 55.477 54.000 0.060 0.000 0.829 303 D CB 0.194 41.018 40.800 0.040 0.000 0.983 303 D HN 0.413 nan 8.370 nan 0.000 0.453 304 R N 0.659 121.176 120.500 0.028 0.000 2.860 304 R HA 0.268 4.609 4.340 0.002 0.000 0.282 304 R C -2.377 173.900 176.300 -0.038 0.000 1.408 304 R CA -1.874 54.233 56.100 0.012 0.000 1.636 304 R CB 0.917 31.220 30.300 0.004 0.000 1.187 304 R HN 0.114 nan 8.270 nan 0.000 0.611 305 P HA -0.008 nan 4.420 nan 0.000 0.267 305 P C -0.746 176.295 177.300 -0.432 0.000 1.205 305 P CA 0.151 63.092 63.100 -0.266 0.000 0.765 305 P CB 0.973 32.506 31.700 -0.278 0.000 0.828 306 E N 3.549 123.478 120.200 -0.452 0.000 2.200 306 E HA 0.333 4.685 4.350 0.002 0.000 0.283 306 E C -0.409 175.884 176.600 -0.511 0.000 1.015 306 E CA -0.382 55.818 56.400 -0.334 0.000 0.819 306 E CB 0.639 30.231 29.700 -0.180 0.000 1.081 306 E HN 0.389 nan 8.360 nan 0.000 0.397 307 F N 0.706 120.632 119.950 -0.039 0.000 2.480 307 F HA 0.356 4.885 4.527 0.002 0.000 0.329 307 F C 0.613 176.389 175.800 -0.039 0.000 1.091 307 F CA -0.514 57.459 58.000 -0.045 0.000 0.972 307 F CB 2.069 41.047 39.000 -0.037 0.000 1.150 307 F HN 0.070 nan 8.300 nan 0.000 0.467 308 T N 2.578 117.236 114.554 0.173 0.000 2.879 308 T HA 0.530 4.881 4.350 0.002 0.000 0.290 308 T C -1.154 173.587 174.700 0.069 0.000 0.993 308 T CA -0.600 61.549 62.100 0.081 0.000 0.975 308 T CB 1.673 70.560 68.868 0.032 0.000 0.981 308 T HN 0.240 nan 8.240 nan 0.000 0.439 309 V N 4.115 124.050 119.914 0.034 0.000 2.407 309 V HA 0.360 4.481 4.120 0.002 0.000 0.291 309 V C 0.430 176.522 176.094 -0.004 0.000 1.018 309 V CA -0.993 61.310 62.300 0.006 0.000 0.842 309 V CB 1.498 33.310 31.823 -0.018 0.000 0.996 309 V HN 0.791 nan 8.190 nan 0.000 0.426 310 E N 6.708 126.904 120.200 -0.007 0.000 2.585 310 E HA 0.120 4.471 4.350 0.002 0.000 0.256 310 E C -1.325 175.266 176.600 -0.014 0.000 1.383 310 E CA -1.132 55.262 56.400 -0.009 0.000 1.029 310 E CB 0.329 30.024 29.700 -0.009 0.000 1.044 310 E HN 0.410 nan 8.360 nan 0.000 0.595 311 P HA -0.124 nan 4.420 nan 0.000 0.217 311 P C 0.702 177.990 177.300 -0.019 0.000 1.154 311 P CA 1.260 64.351 63.100 -0.015 0.000 0.841 311 P CB 0.087 31.780 31.700 -0.012 0.000 0.788 312 D N -0.824 119.564 120.400 -0.019 0.000 2.363 312 D HA -0.002 4.639 4.640 0.002 0.000 0.220 312 D C 1.369 177.651 176.300 -0.030 0.000 0.994 312 D CA 1.121 55.108 54.000 -0.022 0.000 0.890 312 D CB -0.604 40.184 40.800 -0.019 0.000 0.906 312 D HN 0.335 nan 8.370 nan 0.000 0.530 313 G N 0.565 109.345 108.800 -0.033 0.000 2.168 313 G HA2 -0.211 3.750 3.960 0.002 0.000 0.197 313 G HA3 -0.211 3.750 3.960 0.002 0.000 0.197 313 G C -0.023 174.848 174.900 -0.048 0.000 0.997 313 G CA -0.018 45.054 45.100 -0.046 0.000 0.658 313 G HN 0.410 nan 8.290 nan 0.000 0.513 314 L N 1.693 122.897 121.223 -0.033 0.000 2.418 314 L HA 0.502 4.843 4.340 0.002 0.000 0.274 314 L C 0.603 177.464 176.870 -0.016 0.000 1.135 314 L CA -0.330 54.494 54.840 -0.026 0.000 0.870 314 L CB 0.285 42.335 42.059 -0.014 0.000 1.154 314 L HN 0.176 nan 8.230 nan 0.000 0.462 315 I N 4.262 124.823 120.570 -0.016 0.000 2.396 315 I HA 0.226 4.397 4.170 0.002 0.000 0.292 315 I C 0.153 176.305 176.117 0.059 0.000 0.999 315 I CA -0.127 61.188 61.300 0.025 0.000 1.310 315 I CB 1.622 39.622 38.000 0.000 0.000 1.404 315 I HN 0.511 nan 8.210 nan 0.000 0.496 316 T N 5.539 120.138 114.554 0.075 0.000 2.841 316 T HA 0.512 4.863 4.350 0.002 0.000 0.283 316 T C -0.600 174.086 174.700 -0.025 0.000 1.000 316 T CA -0.428 61.686 62.100 0.023 0.000 0.977 316 T CB 1.766 70.635 68.868 0.003 0.000 0.979 316 T HN 0.216 nan 8.240 nan 0.000 0.446 317 V N 4.148 123.968 119.914 -0.155 0.000 2.376 317 V HA 0.488 4.610 4.120 0.002 0.000 0.287 317 V C 0.281 176.170 176.094 -0.342 0.000 1.015 317 V CA -0.980 61.067 62.300 -0.421 0.000 0.834 317 V CB 1.405 32.733 31.823 -0.826 0.000 1.001 317 V HN 0.709 nan 8.190 nan 0.000 0.428 318 K N 0.000 120.230 120.400 -0.283 0.000 2.780 318 K HA 0.000 4.321 4.320 0.002 0.000 0.191 318 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 318 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543