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 3fcg_1_A DATA FIRST_RESID 239 DATA SEQUENCE PYYQWNFAPV VRGIARTQAR VEVLRDGYTV SNELVPSGPF ELANLPXXXG DATA SEQUENCE SGELKVIIHE SDGTKQVFTV PYDTPAVA 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 239 P HA 0.000 nan 4.420 nan 0.000 0.000 239 P C 0.000 177.397 177.300 0.162 0.000 0.000 239 P CA 0.000 63.154 63.100 0.090 0.000 0.000 239 P CB 0.000 31.717 31.700 0.028 0.000 0.000 240 Y N -0.860 119.468 120.300 0.046 0.000 2.553 240 Y HA 0.692 5.272 4.550 0.049 0.000 0.347 240 Y C -1.440 174.528 175.900 0.113 0.000 1.019 240 Y CA -1.610 56.533 58.100 0.071 0.000 1.032 240 Y CB 1.282 39.767 38.460 0.040 0.000 1.284 240 Y HN 0.414 nan 8.280 nan 0.000 0.466 241 Y N 3.132 123.523 120.300 0.152 0.000 2.365 241 Y HA 0.378 4.951 4.550 0.038 0.000 0.340 241 Y C -0.256 175.770 175.900 0.210 0.000 1.016 241 Y CA -0.149 58.019 58.100 0.113 0.000 1.196 241 Y CB 0.924 39.458 38.460 0.123 0.000 1.167 241 Y HN 0.830 nan 8.280 nan 0.000 0.509 242 Q N 5.697 125.389 119.800 -0.180 0.000 2.337 242 Q HA 0.285 4.658 4.340 0.054 0.000 0.266 242 Q C -1.747 174.214 176.000 -0.065 0.000 1.023 242 Q CA -0.920 54.879 55.803 -0.007 0.000 0.829 242 Q CB 0.919 29.715 28.738 0.098 0.000 1.306 242 Q HN 0.741 nan 8.270 nan 0.000 0.449 243 W N 3.724 124.905 121.300 -0.200 0.000 2.481 243 W HA 0.339 5.121 4.660 0.204 0.000 0.320 243 W C -0.023 176.335 176.519 -0.269 0.000 1.209 243 W CA -0.625 56.561 57.345 -0.265 0.000 1.400 243 W CB 0.008 29.416 29.460 -0.086 0.000 1.361 243 W HN 0.495 nan 8.180 nan 0.000 0.456 244 N N 2.087 120.634 118.700 -0.254 0.000 2.362 244 N HA 0.501 5.274 4.740 0.054 0.000 0.299 244 N C -1.606 173.595 175.510 -0.515 0.000 1.170 244 N CA -0.680 52.245 53.050 -0.208 0.000 0.825 244 N CB 1.752 40.174 38.487 -0.109 0.000 1.299 244 N HN -0.023 nan 8.380 nan 0.000 0.502 245 F N 0.785 120.741 119.950 0.011 0.000 2.499 245 F HA 0.476 4.925 4.527 -0.130 0.000 0.333 245 F C 0.251 176.051 175.800 -0.001 0.000 1.138 245 F CA -0.774 57.224 58.000 -0.004 0.000 0.945 245 F CB 1.590 40.594 39.000 0.007 0.000 1.181 245 F HN 0.320 nan 8.300 nan 0.000 0.435 246 A N 4.257 127.145 122.820 0.114 0.000 2.312 246 A HA 0.883 5.235 4.320 0.054 0.000 0.326 246 A C -2.434 175.195 177.584 0.075 0.000 1.172 246 A CA -1.417 50.662 52.037 0.070 0.000 0.821 246 A CB 0.307 19.319 19.000 0.020 0.000 1.166 246 A HN 0.470 nan 8.150 nan 0.000 0.493 247 P HA 0.581 nan 4.420 nan 0.000 0.290 247 P C -0.738 176.580 177.300 0.031 0.000 1.276 247 P CA -0.279 62.851 63.100 0.049 0.000 0.808 247 P CB 1.283 33.008 31.700 0.043 0.000 0.966 248 V N 0.082 120.015 119.914 0.031 0.000 3.130 248 V HA 0.713 4.865 4.120 0.054 0.000 0.310 248 V C -0.748 175.364 176.094 0.029 0.000 1.158 248 V CA -1.131 61.187 62.300 0.028 0.000 1.029 248 V CB 1.970 33.809 31.823 0.026 0.000 1.057 248 V HN 0.410 nan 8.190 nan 0.000 0.436 249 V N 2.429 122.371 119.914 0.046 0.000 2.444 249 V HA 0.698 4.851 4.120 0.054 0.000 0.294 249 V C -0.247 175.869 176.094 0.036 0.000 1.022 249 V CA -0.410 61.919 62.300 0.047 0.000 0.850 249 V CB 1.445 33.315 31.823 0.079 0.000 0.992 249 V HN 1.030 nan 8.190 nan 0.000 0.426 250 R N 4.360 124.809 120.500 -0.085 0.000 2.604 250 R HA 0.888 5.261 4.340 0.054 0.000 0.287 250 R C 0.078 176.078 176.300 -0.499 0.000 0.970 250 R CA -0.064 55.875 56.100 -0.267 0.000 0.946 250 R CB 2.130 32.310 30.300 -0.200 0.000 1.127 250 R HN 1.009 nan 8.270 nan 0.000 0.473 251 G N 1.388 109.549 108.800 -1.066 0.000 2.554 251 G HA2 0.486 4.478 3.960 0.054 0.000 0.306 251 G HA3 0.486 4.478 3.960 0.054 0.000 0.306 251 G C -1.545 172.722 174.900 -1.054 0.000 1.320 251 G CA -0.682 43.801 45.100 -1.028 0.000 0.800 251 G HN 0.390 nan 8.290 nan 0.000 0.481 252 I N 0.833 121.134 120.570 -0.448 0.000 2.498 252 I HA 0.604 4.807 4.170 0.054 0.000 0.290 252 I C 0.283 176.532 176.117 0.221 0.000 1.032 252 I CA -0.899 60.340 61.300 -0.101 0.000 1.073 252 I CB 2.147 40.105 38.000 -0.070 0.000 1.251 252 I HN 0.670 nan 8.210 nan 0.000 0.426 253 A N 4.567 127.588 122.820 0.334 0.000 2.301 253 A HA 0.768 5.120 4.320 0.054 0.000 0.312 253 A C 0.887 178.559 177.584 0.147 0.000 1.182 253 A CA -0.122 52.077 52.037 0.269 0.000 0.826 253 A CB 1.072 20.213 19.000 0.234 0.000 1.134 253 A HN 0.909 nan 8.150 nan 0.000 0.501 254 R N 1.503 122.073 120.500 0.117 0.000 2.078 254 R HA 0.112 4.484 4.340 0.054 0.000 0.224 254 R C 1.565 177.903 176.300 0.064 0.000 1.149 254 R CA 2.249 58.397 56.100 0.080 0.000 0.916 254 R CB -1.800 28.542 30.300 0.071 0.000 0.821 254 R HN 1.221 nan 8.270 nan 0.000 0.434 255 T N -0.951 113.637 114.554 0.056 0.000 2.793 255 T HA 0.293 4.675 4.350 0.054 0.000 0.299 255 T C 0.412 175.140 174.700 0.046 0.000 1.038 255 T CA -0.107 62.019 62.100 0.044 0.000 0.948 255 T CB 0.330 69.219 68.868 0.035 0.000 1.231 255 T HN 0.685 nan 8.240 nan 0.000 0.538 256 Q N 0.522 120.342 119.800 0.033 0.000 2.293 256 Q HA 0.566 4.939 4.340 0.054 0.000 0.263 256 Q C -0.563 175.447 176.000 0.017 0.000 1.002 256 Q CA -0.983 54.836 55.803 0.025 0.000 0.910 256 Q CB 0.563 29.312 28.738 0.018 0.000 1.185 256 Q HN 0.835 nan 8.270 nan 0.000 0.401 257 A N 3.306 126.129 122.820 0.005 0.000 2.486 257 A HA 0.713 5.066 4.320 0.054 0.000 0.289 257 A C -1.172 176.395 177.584 -0.029 0.000 1.176 257 A CA -1.127 50.911 52.037 0.002 0.000 0.757 257 A CB 1.732 20.741 19.000 0.014 0.000 1.337 257 A HN 0.826 nan 8.150 nan 0.000 0.423 258 R N 0.553 121.057 120.500 0.007 0.000 2.265 258 R HA 0.572 4.944 4.340 0.054 0.000 0.328 258 R C -1.800 174.519 176.300 0.031 0.000 0.969 258 R CA -0.272 55.826 56.100 -0.003 0.000 0.832 258 R CB 0.980 31.273 30.300 -0.012 0.000 1.139 258 R HN 0.443 nan 8.270 nan 0.000 0.457 259 V N 4.560 124.412 119.914 -0.103 0.000 2.348 259 V HA 0.241 4.393 4.120 0.054 0.000 0.270 259 V C 0.088 176.165 176.094 -0.028 0.000 1.037 259 V CA -0.481 61.732 62.300 -0.144 0.000 0.872 259 V CB 1.086 32.616 31.823 -0.489 0.000 1.002 259 V HN 0.784 nan 8.190 nan 0.000 0.464 260 E N 3.887 124.130 120.200 0.072 0.000 2.191 260 E HA 0.603 4.986 4.350 0.054 0.000 0.278 260 E C -1.524 175.116 176.600 0.066 0.000 0.972 260 E CA -0.558 55.894 56.400 0.088 0.000 0.804 260 E CB 2.037 31.854 29.700 0.195 0.000 1.110 260 E HN 0.481 nan 8.360 nan 0.000 0.394 261 V N 6.178 126.122 119.914 0.050 0.000 2.378 261 V HA 0.338 4.491 4.120 0.054 0.000 0.288 261 V C -0.207 175.918 176.094 0.051 0.000 1.016 261 V CA -0.623 61.707 62.300 0.050 0.000 0.840 261 V CB 1.091 32.932 31.823 0.030 0.000 0.994 261 V HN 0.637 nan 8.190 nan 0.000 0.431 262 L N 4.620 125.880 121.223 0.062 0.000 2.331 262 L HA 0.637 5.009 4.340 0.054 0.000 0.275 262 L C 0.949 177.866 176.870 0.078 0.000 1.022 262 L CA -0.378 54.505 54.840 0.071 0.000 0.812 262 L CB 1.987 44.085 42.059 0.067 0.000 1.257 262 L HN 0.580 nan 8.230 nan 0.000 0.435 263 R N 0.294 120.855 120.500 0.103 0.000 1.806 263 R HA 0.183 4.555 4.340 0.054 0.000 0.156 263 R C -0.358 176.026 176.300 0.141 0.000 1.954 263 R CA -0.196 55.971 56.100 0.111 0.000 1.548 263 R CB 0.455 30.809 30.300 0.089 0.000 1.149 263 R HN 0.612 nan 8.270 nan 0.000 0.478 264 D N 0.094 120.601 120.400 0.179 0.000 2.970 264 D HA 0.212 4.885 4.640 0.054 0.000 0.282 264 D C 0.114 176.546 176.300 0.219 0.000 1.291 264 D CA 0.443 54.552 54.000 0.182 0.000 0.967 264 D CB 1.024 41.927 40.800 0.171 0.000 1.017 264 D HN 0.797 nan 8.370 nan 0.000 0.512 265 G N 0.858 109.730 108.800 0.120 0.000 2.304 265 G HA2 -0.323 3.669 3.960 0.054 0.000 0.252 265 G HA3 -0.323 3.669 3.960 0.054 0.000 0.252 265 G C 0.133 174.993 174.900 -0.067 0.000 1.014 265 G CA -0.130 44.974 45.100 0.006 0.000 0.619 265 G HN 0.430 nan 8.290 nan 0.000 0.525 266 Y N 1.686 121.999 120.300 0.022 0.000 2.365 266 Y HA 0.531 5.113 4.550 0.054 0.000 0.340 266 Y C 1.173 177.081 175.900 0.014 0.000 1.016 266 Y CA 0.435 58.545 58.100 0.015 0.000 1.196 266 Y CB 1.510 39.977 38.460 0.013 0.000 1.167 266 Y HN 0.082 nan 8.280 nan 0.000 0.509 267 T N 3.499 118.120 114.554 0.112 0.000 2.779 267 T HA 0.144 4.527 4.350 0.054 0.000 0.296 267 T C 0.524 175.274 174.700 0.085 0.000 0.938 267 T CA -0.142 62.005 62.100 0.077 0.000 1.119 267 T CB 0.532 69.423 68.868 0.038 0.000 0.891 267 T HN 0.637 nan 8.240 nan 0.000 0.526 268 V N 4.241 124.190 119.914 0.059 0.000 3.013 268 V HA 0.363 4.515 4.120 0.054 0.000 0.238 268 V C 0.969 177.073 176.094 0.016 0.000 1.161 268 V CA 0.656 62.977 62.300 0.035 0.000 1.170 268 V CB 0.697 32.529 31.823 0.014 0.000 0.917 268 V HN 0.828 nan 8.190 nan 0.000 0.478 269 S N 1.242 116.950 115.700 0.014 0.000 2.621 269 S HA 0.620 5.122 4.470 0.054 0.000 0.302 269 S C -0.676 173.927 174.600 0.005 0.000 1.093 269 S CA -0.510 57.694 58.200 0.005 0.000 1.017 269 S CB 1.321 64.523 63.200 0.002 0.000 1.077 269 S HN 0.507 nan 8.310 nan 0.000 0.517 270 N N 2.105 120.800 118.700 -0.008 0.000 2.812 270 N HA 0.183 4.956 4.740 0.054 0.000 0.262 270 N C -1.849 173.642 175.510 -0.032 0.000 1.241 270 N CA -0.164 52.875 53.050 -0.018 0.000 0.854 270 N CB 1.590 40.066 38.487 -0.018 0.000 1.506 270 N HN 0.734 nan 8.380 nan 0.000 0.576 271 E N 3.195 123.365 120.200 -0.051 0.000 2.263 271 E HA 0.381 4.764 4.350 0.054 0.000 0.268 271 E C -0.904 175.647 176.600 -0.082 0.000 0.884 271 E CA -0.533 55.831 56.400 -0.060 0.000 0.766 271 E CB 1.507 31.171 29.700 -0.060 0.000 1.196 271 E HN 0.387 nan 8.360 nan 0.000 0.416 272 L N 4.517 125.705 121.223 -0.059 0.000 2.319 272 L HA 0.418 4.790 4.340 0.054 0.000 0.280 272 L C -0.193 176.645 176.870 -0.052 0.000 1.099 272 L CA -0.597 54.210 54.840 -0.056 0.000 0.828 272 L CB 0.962 43.000 42.059 -0.036 0.000 1.150 272 L HN 0.354 nan 8.230 nan 0.000 0.442 273 V N 1.489 121.366 119.914 -0.062 0.000 2.962 273 V HA 0.703 4.855 4.120 0.054 0.000 0.313 273 V C -2.485 173.610 176.094 0.001 0.000 1.099 273 V CA -2.167 60.113 62.300 -0.033 0.000 0.971 273 V CB 1.572 33.355 31.823 -0.067 0.000 1.028 273 V HN 0.508 nan 8.190 nan 0.000 0.430 274 P HA 0.203 nan 4.420 nan 0.000 0.272 274 P C 0.156 177.493 177.300 0.062 0.000 1.240 274 P CA 0.111 63.233 63.100 0.037 0.000 0.791 274 P CB 0.604 32.327 31.700 0.037 0.000 0.978 275 S N -0.545 115.189 115.700 0.056 0.000 2.576 275 S HA 0.425 4.928 4.470 0.054 0.000 0.272 275 S C 0.894 175.544 174.600 0.083 0.000 1.352 275 S CA 0.399 58.641 58.200 0.070 0.000 1.021 275 S CB -0.678 62.552 63.200 0.050 0.000 0.887 275 S HN 1.071 nan 8.310 nan 0.000 0.542 276 G N 1.151 110.007 108.800 0.093 0.000 2.527 276 G HA2 -0.106 3.887 3.960 0.054 0.000 0.227 276 G HA3 -0.106 3.887 3.960 0.054 0.000 0.227 276 G C -3.230 171.725 174.900 0.092 0.000 1.291 276 G CA -0.552 44.590 45.100 0.071 0.000 0.904 276 G HN 0.834 nan 8.290 nan 0.000 0.577 277 P HA 0.539 nan 4.420 nan 0.000 0.268 277 P C -0.376 176.954 177.300 0.051 0.000 1.205 277 P CA 0.325 63.391 63.100 -0.056 0.000 0.771 277 P CB 0.192 31.854 31.700 -0.065 0.000 0.858 278 F N -1.060 118.882 119.950 -0.013 0.000 2.613 278 F HA 0.710 5.271 4.527 0.056 0.000 0.310 278 F C -0.788 175.005 175.800 -0.013 0.000 1.085 278 F CA -1.249 56.746 58.000 -0.009 0.000 0.945 278 F CB 2.034 41.034 39.000 -0.001 0.000 1.298 278 F HN 0.181 nan 8.300 nan 0.000 0.455 279 E N 2.387 122.732 120.200 0.241 0.000 2.260 279 E HA 0.473 4.856 4.350 0.054 0.000 0.266 279 E C -2.096 174.607 176.600 0.172 0.000 0.887 279 E CA -0.885 55.602 56.400 0.144 0.000 0.777 279 E CB 1.784 31.513 29.700 0.048 0.000 1.205 279 E HN 0.700 nan 8.360 nan 0.000 0.414 280 L N 3.637 124.966 121.223 0.177 0.000 2.264 280 L HA 0.495 4.867 4.340 0.054 0.000 0.287 280 L C 0.188 177.096 176.870 0.062 0.000 1.039 280 L CA -0.086 54.824 54.840 0.117 0.000 0.829 280 L CB 0.751 42.887 42.059 0.128 0.000 1.211 280 L HN 0.607 nan 8.230 nan 0.000 0.427 281 A N 3.343 126.188 122.820 0.041 0.000 2.242 281 A HA 0.607 4.959 4.320 0.054 0.000 0.304 281 A C 0.270 177.861 177.584 0.012 0.000 1.100 281 A CA -0.400 51.650 52.037 0.022 0.000 0.860 281 A CB 0.129 19.138 19.000 0.016 0.000 1.168 281 A HN 0.817 nan 8.150 nan 0.000 0.503 282 N N -1.891 116.811 118.700 0.004 0.000 2.408 282 N HA -0.112 4.660 4.740 0.054 0.000 0.293 282 N C -1.176 174.327 175.510 -0.011 0.000 1.433 282 N CA 0.995 54.044 53.050 -0.003 0.000 0.637 282 N CB -1.325 37.160 38.487 -0.003 0.000 0.941 282 N HN 0.689 nan 8.380 nan 0.000 0.499 283 L N 2.111 123.321 121.223 -0.022 0.000 2.491 283 L HA 0.736 5.109 4.340 0.054 0.000 0.254 283 L C -1.446 175.388 176.870 -0.060 0.000 1.048 283 L CA -1.521 53.291 54.840 -0.047 0.000 0.855 283 L CB 1.218 43.239 42.059 -0.063 0.000 1.466 283 L HN 0.437 nan 8.230 nan 0.000 0.409 289 S N -1.716 113.916 115.700 -0.114 0.000 2.685 289 S HA 0.983 5.485 4.470 0.054 0.000 0.282 289 S C 0.187 174.331 174.600 -0.760 0.000 1.159 289 S CA 0.547 58.445 58.200 -0.503 0.000 0.833 289 S CB 1.784 64.815 63.200 -0.281 0.000 1.151 289 S HN 2.695 nan 8.310 nan 0.000 0.485 290 G N 0.255 108.455 108.800 -1.001 0.000 2.384 290 G HA2 0.334 4.327 3.960 0.054 0.000 0.150 290 G HA3 0.334 4.327 3.960 0.054 0.000 0.150 290 G C -2.018 172.649 174.900 -0.387 0.000 1.269 290 G CA -0.615 44.155 45.100 -0.550 0.000 1.094 290 G HN 0.858 nan 8.290 nan 0.000 0.467 291 E N -0.425 119.805 120.200 0.051 0.000 2.314 291 E HA 0.641 5.023 4.350 0.054 0.000 0.272 291 E C -0.897 175.914 176.600 0.352 0.000 0.884 291 E CA -0.610 55.921 56.400 0.219 0.000 0.753 291 E CB 2.600 32.364 29.700 0.107 0.000 1.213 291 E HN 0.451 nan 8.360 nan 0.000 0.432 292 L N 1.827 123.226 121.223 0.294 0.000 2.313 292 L HA 0.572 4.944 4.340 0.054 0.000 0.268 292 L C -0.321 176.630 176.870 0.136 0.000 1.010 292 L CA -1.095 53.846 54.840 0.168 0.000 0.814 292 L CB 1.134 43.250 42.059 0.095 0.000 1.304 292 L HN 0.201 nan 8.230 nan 0.000 0.441 293 K N 1.860 122.325 120.400 0.108 0.000 2.358 293 K HA 0.521 4.873 4.320 0.054 0.000 0.260 293 K C -1.325 175.339 176.600 0.106 0.000 0.956 293 K CA -0.556 55.793 56.287 0.103 0.000 0.834 293 K CB 2.418 34.964 32.500 0.076 0.000 1.102 293 K HN 0.215 nan 8.250 nan 0.000 0.431 294 V N 5.278 125.282 119.914 0.150 0.000 2.350 294 V HA 0.440 4.593 4.120 0.054 0.000 0.285 294 V C -0.034 176.161 176.094 0.168 0.000 1.014 294 V CA -0.807 61.595 62.300 0.170 0.000 0.831 294 V CB 1.087 33.043 31.823 0.222 0.000 1.000 294 V HN 0.573 nan 8.190 nan 0.000 0.433 295 I N 5.909 126.508 120.570 0.049 0.000 2.354 295 I HA 0.478 4.680 4.170 0.054 0.000 0.292 295 I C -0.309 175.721 176.117 -0.144 0.000 0.989 295 I CA -0.384 60.847 61.300 -0.116 0.000 1.188 295 I CB 1.670 39.492 38.000 -0.297 0.000 1.342 295 I HN 0.425 nan 8.210 nan 0.000 0.457 296 I N 5.646 126.160 120.570 -0.094 0.000 2.310 296 I HA 0.171 4.374 4.170 0.054 0.000 0.287 296 I C 0.022 176.065 176.117 -0.123 0.000 1.073 296 I CA -0.460 60.815 61.300 -0.041 0.000 1.216 296 I CB -0.113 37.968 38.000 0.135 0.000 1.415 296 I HN 0.483 nan 8.210 nan 0.000 0.480 297 H N 6.482 125.549 119.070 -0.006 0.000 3.089 297 H HA 0.204 4.792 4.556 0.054 0.000 0.262 297 H C 0.072 175.395 175.328 -0.008 0.000 1.160 297 H CA -0.175 55.866 56.048 -0.011 0.000 1.482 297 H CB 0.472 30.221 29.762 -0.021 0.000 1.511 297 H HN 0.508 nan 8.280 nan 0.000 0.483 298 E N 1.559 121.807 120.200 0.080 0.000 2.342 298 E HA 0.070 4.452 4.350 0.054 0.000 0.257 298 E C 0.963 177.594 176.600 0.052 0.000 1.150 298 E CA -0.391 56.043 56.400 0.058 0.000 0.926 298 E CB 1.109 30.836 29.700 0.045 0.000 1.074 298 E HN 0.450 nan 8.360 nan 0.000 0.449 299 S N 0.970 116.692 115.700 0.037 0.000 2.400 299 S HA -0.181 4.322 4.470 0.054 0.000 0.232 299 S C 0.975 175.589 174.600 0.023 0.000 1.025 299 S CA 1.721 59.937 58.200 0.026 0.000 0.993 299 S CB -0.210 63.002 63.200 0.021 0.000 0.808 299 S HN 0.503 nan 8.310 nan 0.000 0.478 300 D N -0.120 120.294 120.400 0.024 0.000 2.328 300 D HA 0.310 4.982 4.640 0.054 0.000 0.226 300 D C 1.146 177.457 176.300 0.019 0.000 1.066 300 D CA 0.604 54.615 54.000 0.018 0.000 0.861 300 D CB -0.544 40.266 40.800 0.016 0.000 0.912 300 D HN 0.361 nan 8.370 nan 0.000 0.521 301 G N 0.124 108.940 108.800 0.028 0.000 2.141 301 G HA2 -0.245 3.747 3.960 0.054 0.000 0.231 301 G HA3 -0.245 3.747 3.960 0.054 0.000 0.231 301 G C 0.378 175.295 174.900 0.028 0.000 0.984 301 G CA 0.243 45.362 45.100 0.032 0.000 0.660 301 G HN 0.724 nan 8.290 nan 0.000 0.525 302 T N -1.293 113.273 114.554 0.021 0.000 2.845 302 T HA 0.665 5.047 4.350 0.054 0.000 0.288 302 T C -0.168 174.521 174.700 -0.019 0.000 0.980 302 T CA -0.413 61.687 62.100 -0.000 0.000 1.071 302 T CB 2.081 70.949 68.868 -0.001 0.000 0.941 302 T HN 0.328 nan 8.240 nan 0.000 0.487 303 K N 2.977 123.340 120.400 -0.062 0.000 2.449 303 K HA 0.254 4.606 4.320 0.054 0.000 0.257 303 K C -0.251 176.245 176.600 -0.174 0.000 0.989 303 K CA -0.443 55.756 56.287 -0.146 0.000 0.916 303 K CB 1.670 34.068 32.500 -0.171 0.000 1.136 303 K HN 0.604 nan 8.250 nan 0.000 0.439 304 Q N 2.380 122.081 119.800 -0.165 0.000 2.361 304 Q HA 0.195 4.567 4.340 0.054 0.000 0.250 304 Q C -0.618 175.092 176.000 -0.484 0.000 1.023 304 Q CA -0.401 55.238 55.803 -0.275 0.000 0.915 304 Q CB 1.104 29.838 28.738 -0.008 0.000 1.238 304 Q HN 0.295 nan 8.270 nan 0.000 0.451 305 V N 4.902 124.423 119.914 -0.655 0.000 2.394 305 V HA 0.497 4.650 4.120 0.054 0.000 0.282 305 V C -0.542 175.114 176.094 -0.731 0.000 1.031 305 V CA -0.398 61.605 62.300 -0.495 0.000 0.881 305 V CB 0.460 32.125 31.823 -0.263 0.000 0.982 305 V HN 0.529 nan 8.190 nan 0.000 0.451 306 F N 1.021 120.973 119.950 0.004 0.000 2.603 306 F HA 0.588 5.149 4.527 0.058 0.000 0.317 306 F C 0.409 176.226 175.800 0.028 0.000 1.066 306 F CA -0.797 57.215 58.000 0.019 0.000 0.941 306 F CB 2.142 41.160 39.000 0.032 0.000 1.291 306 F HN 0.243 nan 8.300 nan 0.000 0.472 307 T N 2.139 116.828 114.554 0.225 0.000 2.749 307 T HA 0.518 4.900 4.350 0.054 0.000 0.287 307 T C -0.650 174.141 174.700 0.152 0.000 0.970 307 T CA -0.520 61.672 62.100 0.153 0.000 0.980 307 T CB 1.055 69.984 68.868 0.102 0.000 0.924 307 T HN 0.289 nan 8.240 nan 0.000 0.456 308 V N 7.165 127.166 119.914 0.145 0.000 2.328 308 V HA 0.326 4.479 4.120 0.054 0.000 0.278 308 V C -2.289 173.895 176.094 0.151 0.000 1.021 308 V CA -2.224 60.151 62.300 0.125 0.000 0.838 308 V CB 1.116 33.006 31.823 0.111 0.000 0.999 308 V HN 0.669 nan 8.190 nan 0.000 0.447 309 P HA 0.285 nan 4.420 nan 0.000 0.276 309 P C -1.193 176.188 177.300 0.135 0.000 1.243 309 P CA -0.012 63.140 63.100 0.088 0.000 0.768 309 P CB 0.199 31.916 31.700 0.029 0.000 0.856 310 Y N 0.487 120.798 120.300 0.019 0.000 2.549 310 Y HA 0.879 5.460 4.550 0.050 0.000 0.339 310 Y C -0.889 175.017 175.900 0.010 0.000 1.053 310 Y CA -1.252 56.857 58.100 0.015 0.000 1.105 310 Y CB 1.855 40.327 38.460 0.021 0.000 1.258 310 Y HN 0.198 nan 8.280 nan 0.000 0.478 311 D N 0.198 120.642 120.400 0.073 0.000 2.803 311 D HA 0.330 5.002 4.640 0.054 0.000 0.218 311 D C -1.669 174.673 176.300 0.071 0.000 1.245 311 D CA -0.382 53.606 54.000 -0.020 0.000 0.821 311 D CB 2.416 43.190 40.800 -0.045 0.000 1.626 311 D HN 0.715 nan 8.370 nan 0.000 0.487 312 T N 4.310 118.896 114.554 0.053 0.000 2.743 312 T HA 0.572 4.955 4.350 0.054 0.000 0.292 312 T C -2.158 172.549 174.700 0.012 0.000 0.972 312 T CA -1.027 61.106 62.100 0.055 0.000 0.967 312 T CB 1.274 70.186 68.868 0.074 0.000 0.926 312 T HN 0.245 nan 8.240 nan 0.000 0.459 313 P HA 0.479 nan 4.420 nan 0.000 0.278 313 P C -0.819 176.463 177.300 -0.030 0.000 1.238 313 P CA -0.655 62.425 63.100 -0.034 0.000 0.794 313 P CB 0.702 32.359 31.700 -0.071 0.000 0.955 314 A N 2.557 125.360 122.820 -0.027 0.000 2.401 314 A HA 0.463 4.815 4.320 0.054 0.000 0.259 314 A C -0.040 177.528 177.584 -0.027 0.000 1.103 314 A CA -0.330 51.697 52.037 -0.017 0.000 0.789 314 A CB 0.039 19.032 19.000 -0.011 0.000 1.035 314 A HN 0.376 nan 8.150 nan 0.000 0.491 315 V N 2.104 122.012 119.914 -0.009 0.000 2.540 315 V HA 0.629 4.781 4.120 0.054 0.000 0.302 315 V C 0.842 176.950 176.094 0.023 0.000 1.035 315 V CA -0.393 61.906 62.300 -0.002 0.000 0.873 315 V CB 1.050 32.885 31.823 0.020 0.000 0.992 315 V HN 1.247 nan 8.190 nan 0.000 0.428 316 A N 0.000 122.835 122.820 0.026 0.000 2.254 316 A HA 0.000 4.352 4.320 0.054 0.000 0.244 316 A CA 0.000 52.053 52.037 0.026 0.000 0.836 316 A CB 0.000 19.015 19.000 0.025 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486