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 2b0p_1_B DATA FIRST_RESID 188 DATA SEQUENCE DASWLTSRKQ LQPYGQYHGG GAHYGVDYAM PENSPVYSLT DGTVVQAGWS DATA SEQUENCE NYGGGNQVTI KEANSNNYQW YMHNNRLTVS AGDKVKAGDQ IAYSGSTGNS DATA SEQUENCE TAPHVHFQRM SGGIGNQYAV DPTSYLQSR 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 188 D HA 0.000 nan 4.640 nan 0.000 0.175 188 D C 0.000 176.260 176.300 -0.067 0.000 2.045 188 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 188 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 189 A N 0.380 123.197 122.820 -0.006 0.000 3.153 189 A HA -0.295 4.022 4.320 -0.005 0.000 0.265 189 A C 1.873 179.186 177.584 -0.452 0.000 1.212 189 A CA 2.203 54.108 52.037 -0.220 0.000 1.018 189 A CB -2.613 16.212 19.000 -0.292 0.000 1.130 189 A HN 1.203 nan 8.150 nan 0.000 0.873 190 S N -0.203 115.380 115.700 -0.196 0.000 2.453 190 S HA -0.124 4.343 4.470 -0.005 0.000 0.231 190 S C 1.679 176.181 174.600 -0.163 0.000 1.005 190 S CA 1.160 59.250 58.200 -0.184 0.000 0.949 190 S CB -1.001 62.155 63.200 -0.073 0.000 0.774 190 S HN 1.524 nan 8.310 nan 0.000 0.510 191 W N 1.214 122.477 121.300 -0.061 0.000 2.331 191 W HA -0.084 4.573 4.660 -0.005 0.000 0.291 191 W C 1.483 177.981 176.519 -0.033 0.000 1.214 191 W CA 0.625 57.974 57.345 0.006 0.000 1.228 191 W CB -0.878 28.659 29.460 0.128 0.000 1.135 191 W HN 0.411 nan 8.180 nan 0.000 0.537 192 L N 2.159 122.681 121.223 -1.170 0.000 2.349 192 L HA 0.059 4.396 4.340 -0.005 0.000 0.200 192 L C 2.812 179.059 176.870 -1.039 0.000 1.064 192 L CA 2.745 56.819 54.840 -1.277 0.000 0.821 192 L CB -0.933 39.959 42.059 -1.944 0.000 1.027 192 L HN 0.001 nan 8.230 nan 0.000 0.476 193 T N -3.204 110.865 114.554 -0.808 0.000 3.118 193 T HA -0.041 4.306 4.350 -0.005 0.000 0.260 193 T C 1.673 176.214 174.700 -0.265 0.000 1.139 193 T CA 0.786 62.543 62.100 -0.571 0.000 1.085 193 T CB -0.686 67.974 68.868 -0.346 0.000 0.934 193 T HN 0.426 nan 8.240 nan 0.000 0.518 194 S N 0.429 115.995 115.700 -0.224 0.000 2.562 194 S HA 0.193 4.660 4.470 -0.005 0.000 0.221 194 S C 0.937 175.525 174.600 -0.019 0.000 0.975 194 S CA -0.641 57.511 58.200 -0.079 0.000 0.918 194 S CB -0.189 62.983 63.200 -0.046 0.000 0.772 194 S HN 0.267 nan 8.310 nan 0.000 0.531 195 R N 2.161 122.637 120.500 -0.039 0.000 2.528 195 R HA 0.362 4.699 4.340 -0.005 0.000 0.271 195 R C 0.027 176.468 176.300 0.235 0.000 1.056 195 R CA -0.561 55.598 56.100 0.098 0.000 1.117 195 R CB 0.332 30.701 30.300 0.115 0.000 1.085 195 R HN 0.313 nan 8.270 nan 0.000 0.530 196 K N 1.768 122.286 120.400 0.196 0.000 2.472 196 K HA -0.099 4.218 4.320 -0.005 0.000 0.280 196 K C -0.134 176.584 176.600 0.197 0.000 1.028 196 K CA 0.405 56.793 56.287 0.169 0.000 1.045 196 K CB 0.440 33.012 32.500 0.120 0.000 0.902 196 K HN 0.369 nan 8.250 nan 0.000 0.478 197 Q N 5.006 124.869 119.800 0.105 0.000 2.344 197 Q HA 0.065 4.402 4.340 -0.005 0.000 0.253 197 Q C 0.569 176.576 176.000 0.011 0.000 1.050 197 Q CA -0.208 55.551 55.803 -0.073 0.000 0.912 197 Q CB 0.605 29.263 28.738 -0.133 0.000 1.258 197 Q HN 0.754 nan 8.270 nan 0.000 0.443 198 L N 2.118 123.346 121.223 0.007 0.000 2.179 198 L HA -0.030 4.307 4.340 -0.005 0.000 0.208 198 L C 0.464 177.360 176.870 0.044 0.000 1.096 198 L CA 0.806 55.670 54.840 0.041 0.000 0.779 198 L CB 0.063 42.114 42.059 -0.014 0.000 0.922 198 L HN 0.583 nan 8.230 nan 0.000 0.443 199 Q N -0.509 119.266 119.800 -0.041 0.000 2.295 199 Q HA 0.400 4.737 4.340 -0.005 0.000 0.268 199 Q C -2.584 173.367 176.000 -0.082 0.000 1.010 199 Q CA -1.643 54.062 55.803 -0.164 0.000 0.856 199 Q CB 2.673 31.335 28.738 -0.127 0.000 1.349 199 Q HN -0.150 nan 8.270 nan 0.000 0.412 200 P HA 0.182 nan 4.420 nan 0.000 0.280 200 P C -0.686 176.610 177.300 -0.005 0.000 1.272 200 P CA -0.577 62.487 63.100 -0.060 0.000 0.819 200 P CB 0.726 32.392 31.700 -0.057 0.000 1.122 201 Y N 0.260 120.469 120.300 -0.152 0.000 2.597 201 Y HA 0.311 4.856 4.550 -0.008 0.000 0.336 201 Y C 1.658 177.448 175.900 -0.183 0.000 1.216 201 Y CA 2.402 60.366 58.100 -0.226 0.000 1.463 201 Y CB -0.212 38.151 38.460 -0.162 0.000 1.303 201 Y HN 0.869 nan 8.280 nan 0.000 0.576 202 G N 3.456 111.677 108.800 -0.965 0.000 3.047 202 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.203 202 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.203 202 G C -0.253 174.335 174.900 -0.520 0.000 1.444 202 G CA 0.097 44.769 45.100 -0.715 0.000 1.020 202 G HN 0.649 nan 8.290 nan 0.000 0.563 203 Q N -0.350 119.230 119.800 -0.367 0.000 2.340 203 Q HA 0.534 4.871 4.340 -0.005 0.000 0.276 203 Q C -1.359 174.455 176.000 -0.309 0.000 1.048 203 Q CA -0.756 54.864 55.803 -0.305 0.000 0.832 203 Q CB 2.261 30.903 28.738 -0.160 0.000 1.373 203 Q HN 0.337 nan 8.270 nan 0.000 0.409 204 Y N 1.164 121.340 120.300 -0.208 0.000 2.426 204 Y HA -0.037 4.511 4.550 -0.004 0.000 0.344 204 Y C 1.954 177.735 175.900 -0.198 0.000 1.256 204 Y CA 0.399 58.323 58.100 -0.294 0.000 1.451 204 Y CB 0.451 38.761 38.460 -0.249 0.000 1.342 204 Y HN 0.666 nan 8.280 nan 0.000 0.600 205 H N 1.240 120.367 119.070 0.094 0.000 2.426 205 H HA -0.122 4.431 4.556 -0.005 0.000 0.298 205 H C 1.965 177.307 175.328 0.024 0.000 1.107 205 H CA 1.479 57.547 56.048 0.033 0.000 1.298 205 H CB -0.592 29.177 29.762 0.012 0.000 1.377 205 H HN 0.893 nan 8.280 nan 0.000 0.519 206 G N -0.461 108.420 108.800 0.135 0.000 2.920 206 G HA2 0.312 4.269 3.960 -0.005 0.000 0.208 206 G HA3 0.312 4.269 3.960 -0.005 0.000 0.208 206 G C 0.443 175.376 174.900 0.054 0.000 1.159 206 G CA 0.529 45.667 45.100 0.064 0.000 0.784 206 G HN 0.736 nan 8.290 nan 0.000 0.535 207 G N -1.779 107.066 108.800 0.075 0.000 2.690 207 G HA2 0.516 4.473 3.960 -0.005 0.000 0.686 207 G HA3 0.516 4.473 3.960 -0.005 0.000 0.686 207 G C 0.169 175.129 174.900 0.100 0.000 1.277 207 G CA -0.053 45.080 45.100 0.055 0.000 0.799 207 G HN 2.183 nan 8.290 nan 0.000 0.613 208 G N -1.149 107.691 108.800 0.067 0.000 3.069 208 G HA2 0.559 4.516 3.960 -0.005 0.000 0.686 208 G HA3 0.559 4.516 3.960 -0.005 0.000 0.686 208 G C 0.351 175.253 174.900 0.003 0.000 1.161 208 G CA 0.831 45.994 45.100 0.104 0.000 0.804 208 G HN 2.674 nan 8.290 nan 0.000 0.608 209 A N 2.694 125.452 122.820 -0.104 0.000 2.498 209 A HA 0.595 4.912 4.320 -0.005 0.000 0.239 209 A C 0.395 177.640 177.584 -0.565 0.000 1.068 209 A CA 0.882 52.687 52.037 -0.385 0.000 0.766 209 A CB 0.325 19.072 19.000 -0.421 0.000 1.003 209 A HN 1.609 nan 8.150 nan 0.000 0.497 210 H N 1.430 119.889 119.070 -1.019 0.000 2.782 210 H HA 0.452 5.004 4.556 -0.006 0.000 0.347 210 H C -1.237 173.521 175.328 -0.950 0.000 1.038 210 H CA -0.569 54.873 56.048 -1.011 0.000 1.255 210 H CB 1.054 30.086 29.762 -1.217 0.000 1.623 210 H HN 0.699 nan 8.280 nan 0.000 0.525 211 Y N 2.574 122.679 120.300 -0.324 0.000 2.531 211 Y HA 0.332 4.874 4.550 -0.012 0.000 0.249 211 Y C 1.065 176.895 175.900 -0.117 0.000 1.168 211 Y CA 0.264 58.214 58.100 -0.250 0.000 1.226 211 Y CB 1.439 39.901 38.460 0.004 0.000 1.177 211 Y HN 0.627 nan 8.280 nan 0.000 0.527 212 G N -0.767 107.771 108.800 -0.437 0.000 2.975 212 G HA2 0.533 4.490 3.960 -0.005 0.000 0.291 212 G HA3 0.533 4.490 3.960 -0.005 0.000 0.291 212 G C -1.806 172.667 174.900 -0.713 0.000 1.334 212 G CA -0.679 44.090 45.100 -0.552 0.000 0.843 212 G HN -0.172 nan 8.290 nan 0.000 0.548 213 V N 0.305 119.975 119.914 -0.407 0.000 2.604 213 V HA 0.605 4.722 4.120 -0.005 0.000 0.305 213 V C -1.527 174.552 176.094 -0.026 0.000 1.043 213 V CA -0.836 61.363 62.300 -0.168 0.000 0.888 213 V CB 1.948 33.695 31.823 -0.128 0.000 0.995 213 V HN 0.616 nan 8.190 nan 0.000 0.429 214 D N 5.503 125.957 120.400 0.089 0.000 2.280 214 D HA 0.420 5.057 4.640 -0.005 0.000 0.236 214 D C -1.269 175.044 176.300 0.022 0.000 1.082 214 D CA 0.421 54.566 54.000 0.242 0.000 0.834 214 D CB 1.254 42.193 40.800 0.231 0.000 1.100 214 D HN 0.493 nan 8.370 nan 0.000 0.486 215 Y N 0.680 121.146 120.300 0.277 0.000 2.341 215 Y HA 0.485 5.033 4.550 -0.004 0.000 0.338 215 Y C 0.664 176.703 175.900 0.231 0.000 0.965 215 Y CA -1.188 57.024 58.100 0.186 0.000 1.108 215 Y CB 1.540 40.065 38.460 0.108 0.000 1.180 215 Y HN 0.393 nan 8.280 nan 0.000 0.458 216 A N 3.719 126.735 122.820 0.327 0.000 2.531 216 A HA 0.400 4.717 4.320 -0.005 0.000 0.236 216 A C -0.316 177.431 177.584 0.271 0.000 1.062 216 A CA 0.221 52.418 52.037 0.266 0.000 0.760 216 A CB -0.028 19.082 19.000 0.183 0.000 0.995 216 A HN 0.725 nan 8.150 nan 0.000 0.501 217 M N 3.157 122.910 119.600 0.254 0.000 2.274 217 M HA 0.436 4.913 4.480 -0.005 0.000 0.272 217 M C -2.829 173.585 176.300 0.190 0.000 1.053 217 M CA -1.777 53.662 55.300 0.231 0.000 0.978 217 M CB 2.008 34.773 32.600 0.276 0.000 1.836 217 M HN 0.313 nan 8.290 nan 0.000 0.484 218 P HA 0.092 nan 4.420 nan 0.000 0.266 218 P C -0.957 176.423 177.300 0.132 0.000 1.195 218 P CA -0.005 63.174 63.100 0.131 0.000 0.768 218 P CB 0.393 32.161 31.700 0.114 0.000 0.838 219 E N 2.919 123.187 120.200 0.114 0.000 2.502 219 E HA -0.085 4.262 4.350 -0.005 0.000 0.261 219 E C 0.287 176.952 176.600 0.109 0.000 0.974 219 E CA 0.385 56.850 56.400 0.108 0.000 0.936 219 E CB -0.391 29.359 29.700 0.084 0.000 0.926 219 E HN 0.328 nan 8.360 nan 0.000 0.459 220 N N 1.820 120.598 118.700 0.129 0.000 2.747 220 N HA -0.183 4.554 4.740 -0.005 0.000 0.249 220 N C -1.122 174.517 175.510 0.214 0.000 1.107 220 N CA 1.074 54.226 53.050 0.170 0.000 0.707 220 N CB -1.523 37.007 38.487 0.071 0.000 1.054 220 N HN 0.276 nan 8.380 nan 0.000 0.555 221 S N 1.158 116.953 115.700 0.159 0.000 2.592 221 S HA 0.335 4.802 4.470 -0.005 0.000 0.271 221 S C -1.843 172.747 174.600 -0.018 0.000 1.326 221 S CA -0.708 57.560 58.200 0.112 0.000 1.024 221 S CB 1.265 64.551 63.200 0.143 0.000 0.921 221 S HN 0.125 nan 8.310 nan 0.000 0.527 222 P HA 0.204 nan 4.420 nan 0.000 0.271 222 P C -1.153 175.633 177.300 -0.855 0.000 1.216 222 P CA -0.224 62.475 63.100 -0.668 0.000 0.771 222 P CB 0.487 31.732 31.700 -0.759 0.000 0.864 223 V N 4.965 124.291 119.914 -0.980 0.000 2.448 223 V HA 0.334 4.451 4.120 -0.005 0.000 0.295 223 V C -0.415 174.988 176.094 -1.153 0.000 1.025 223 V CA -0.445 61.301 62.300 -0.923 0.000 0.859 223 V CB 0.700 32.351 31.823 -0.287 0.000 0.988 223 V HN 0.407 nan 8.190 nan 0.000 0.431 224 Y N 1.381 120.959 120.300 -1.204 0.000 2.487 224 Y HA 0.501 5.048 4.550 -0.006 0.000 0.337 224 Y C 0.844 176.567 175.900 -0.294 0.000 1.076 224 Y CA -0.756 56.917 58.100 -0.711 0.000 1.115 224 Y CB 1.794 39.773 38.460 -0.802 0.000 1.235 224 Y HN 0.547 nan 8.280 nan 0.000 0.468 225 S N 1.862 117.531 115.700 -0.053 0.000 2.537 225 S HA 0.084 4.551 4.470 -0.005 0.000 0.286 225 S C 0.892 175.651 174.600 0.265 0.000 1.299 225 S CA -0.308 57.925 58.200 0.055 0.000 1.067 225 S CB 0.035 63.254 63.200 0.032 0.000 0.864 225 S HN 0.727 nan 8.310 nan 0.000 0.494 226 L N 3.788 125.280 121.223 0.450 0.000 2.478 226 L HA 0.128 4.465 4.340 -0.005 0.000 0.223 226 L C 1.347 178.382 176.870 0.276 0.000 1.140 226 L CA 0.411 55.468 54.840 0.360 0.000 0.842 226 L CB -0.193 42.080 42.059 0.355 0.000 0.953 226 L HN 0.584 nan 8.230 nan 0.000 0.452 227 T N -1.450 113.270 114.554 0.276 0.000 2.903 227 T HA 0.253 4.600 4.350 -0.005 0.000 0.299 227 T C -1.081 173.700 174.700 0.134 0.000 1.093 227 T CA -0.830 61.403 62.100 0.221 0.000 1.002 227 T CB 1.510 70.547 68.868 0.282 0.000 1.127 227 T HN -0.164 nan 8.240 nan 0.000 0.488 228 D N 1.574 122.030 120.400 0.093 0.000 2.455 228 D HA 0.556 5.193 4.640 -0.005 0.000 0.241 228 D C 0.717 177.050 176.300 0.055 0.000 1.138 228 D CA 1.056 55.091 54.000 0.058 0.000 0.877 228 D CB 1.108 41.931 40.800 0.038 0.000 1.187 228 D HN 0.922 nan 8.370 nan 0.000 0.451 229 G N 0.592 109.415 108.800 0.039 0.000 2.399 229 G HA2 0.336 4.293 3.960 -0.005 0.000 0.256 229 G HA3 0.336 4.293 3.960 -0.005 0.000 0.256 229 G C -1.311 173.604 174.900 0.025 0.000 1.236 229 G CA -0.610 44.504 45.100 0.022 0.000 0.914 229 G HN 0.401 nan 8.290 nan 0.000 0.482 230 T N 0.331 114.900 114.554 0.024 0.000 2.848 230 T HA 0.555 4.902 4.350 -0.005 0.000 0.285 230 T C -0.269 174.469 174.700 0.063 0.000 0.995 230 T CA -0.323 61.797 62.100 0.034 0.000 0.970 230 T CB 1.903 70.786 68.868 0.024 0.000 0.976 230 T HN 0.674 nan 8.240 nan 0.000 0.441 231 V N 4.343 124.295 119.914 0.063 0.000 2.439 231 V HA 0.112 4.229 4.120 -0.005 0.000 0.271 231 V C 1.421 177.570 176.094 0.092 0.000 1.040 231 V CA 0.064 62.414 62.300 0.082 0.000 1.002 231 V CB 0.666 32.523 31.823 0.056 0.000 1.000 231 V HN 0.883 nan 8.190 nan 0.000 0.477 232 V N 1.194 121.186 119.914 0.130 0.000 3.661 232 V HA 0.381 4.498 4.120 -0.005 0.000 0.271 232 V C 0.310 176.472 176.094 0.114 0.000 1.315 232 V CA 0.384 62.760 62.300 0.127 0.000 1.072 232 V CB 0.371 32.299 31.823 0.175 0.000 0.830 232 V HN 0.771 nan 8.190 nan 0.000 0.443 233 Q N 0.851 120.726 119.800 0.125 0.000 2.353 233 Q HA 0.716 5.053 4.340 -0.005 0.000 0.275 233 Q C -1.989 174.065 176.000 0.090 0.000 1.029 233 Q CA 0.244 56.107 55.803 0.101 0.000 0.848 233 Q CB 2.398 31.205 28.738 0.115 0.000 1.390 233 Q HN 0.673 nan 8.270 nan 0.000 0.401 234 A N 1.834 124.691 122.820 0.061 0.000 2.541 234 A HA 0.781 5.098 4.320 -0.005 0.000 0.285 234 A C -0.533 177.079 177.584 0.047 0.000 1.058 234 A CA 0.318 52.386 52.037 0.051 0.000 0.886 234 A CB 0.756 19.784 19.000 0.046 0.000 1.411 234 A HN 1.141 nan 8.150 nan 0.000 0.403 235 G N 0.716 109.541 108.800 0.042 0.000 2.341 235 G HA2 0.352 4.309 3.960 -0.005 0.000 0.293 235 G HA3 0.352 4.309 3.960 -0.005 0.000 0.293 235 G C -1.038 173.905 174.900 0.072 0.000 1.298 235 G CA -0.457 44.687 45.100 0.074 0.000 0.868 235 G HN 1.398 nan 8.290 nan 0.000 0.540 236 W N 1.505 122.777 121.300 -0.047 0.000 2.264 236 W HA 0.526 5.184 4.660 -0.003 0.000 0.331 236 W C -0.050 176.402 176.519 -0.112 0.000 1.364 236 W CA 0.809 58.110 57.345 -0.073 0.000 1.253 236 W CB 1.275 30.694 29.460 -0.068 0.000 1.215 236 W HN 0.583 nan 8.180 nan 0.000 0.561 237 S N 4.794 119.913 115.700 -0.969 0.000 2.454 237 S HA 0.185 4.652 4.470 -0.005 0.000 0.306 237 S C 0.638 174.528 174.600 -1.184 0.000 1.100 237 S CA -0.667 57.023 58.200 -0.849 0.000 1.087 237 S CB 0.843 63.666 63.200 -0.627 0.000 1.019 237 S HN 0.562 nan 8.310 nan 0.000 0.480 238 N N 2.782 120.970 118.700 -0.852 0.000 2.521 238 N HA 0.034 4.771 4.740 -0.005 0.000 0.188 238 N C -0.266 174.852 175.510 -0.654 0.000 1.146 238 N CA 0.657 53.320 53.050 -0.645 0.000 0.893 238 N CB -0.073 38.053 38.487 -0.600 0.000 0.975 238 N HN 0.661 nan 8.380 nan 0.000 0.451 239 Y N -1.033 119.123 120.300 -0.241 0.000 2.555 239 Y HA 0.387 4.935 4.550 -0.002 0.000 0.259 239 Y C 1.712 177.499 175.900 -0.189 0.000 1.179 239 Y CA -0.321 57.675 58.100 -0.173 0.000 1.230 239 Y CB 0.352 38.709 38.460 -0.171 0.000 1.146 239 Y HN 0.032 nan 8.280 nan 0.000 0.526 240 G N -1.044 107.653 108.800 -0.172 0.000 2.260 240 G HA2 -0.205 3.751 3.960 -0.005 0.000 0.179 240 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.179 240 G C 1.357 176.157 174.900 -0.168 0.000 1.002 240 G CA -0.115 44.923 45.100 -0.104 0.000 0.677 240 G HN 0.508 nan 8.290 nan 0.000 0.486 241 G N 0.452 109.008 108.800 -0.407 0.000 2.848 241 G HA2 0.492 4.449 3.960 -0.005 0.000 0.208 241 G HA3 0.492 4.449 3.960 -0.005 0.000 0.208 241 G C 1.713 176.292 174.900 -0.534 0.000 1.152 241 G CA 1.686 46.454 45.100 -0.554 0.000 0.789 241 G HN 1.928 nan 8.290 nan 0.000 0.531 242 G N 0.888 109.308 108.800 -0.634 0.000 2.596 242 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.295 242 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.295 242 G C 0.035 174.582 174.900 -0.588 0.000 1.240 242 G CA 0.037 44.716 45.100 -0.702 0.000 0.985 242 G HN 0.468 nan 8.290 nan 0.000 0.555 243 N N 2.043 120.693 118.700 -0.084 0.000 2.411 243 N HA 0.360 5.097 4.740 -0.005 0.000 0.259 243 N C 0.134 175.607 175.510 -0.062 0.000 1.103 243 N CA 0.319 53.381 53.050 0.021 0.000 0.954 243 N CB 1.431 40.011 38.487 0.154 0.000 1.085 243 N HN 0.761 nan 8.380 nan 0.000 0.485 244 Q N 1.570 121.306 119.800 -0.106 0.000 2.394 244 Q HA 0.525 4.862 4.340 -0.005 0.000 0.273 244 Q C -1.621 174.379 176.000 0.000 0.000 1.089 244 Q CA -0.765 54.972 55.803 -0.109 0.000 0.812 244 Q CB 1.747 30.306 28.738 -0.297 0.000 1.353 244 Q HN 0.221 nan 8.270 nan 0.000 0.438 245 V N 2.328 122.307 119.914 0.108 0.000 2.555 245 V HA 0.510 4.626 4.120 -0.005 0.000 0.302 245 V C -0.571 175.731 176.094 0.347 0.000 1.038 245 V CA -0.546 61.858 62.300 0.173 0.000 0.887 245 V CB 1.975 33.865 31.823 0.112 0.000 0.991 245 V HN 0.878 nan 8.190 nan 0.000 0.434 246 T N 5.962 120.709 114.554 0.322 0.000 2.792 246 T HA 0.701 5.048 4.350 -0.005 0.000 0.280 246 T C -0.422 174.468 174.700 0.318 0.000 0.990 246 T CA -0.157 62.197 62.100 0.424 0.000 0.960 246 T CB 1.024 70.144 68.868 0.421 0.000 0.939 246 T HN 0.388 nan 8.240 nan 0.000 0.439 247 I N 2.523 123.293 120.570 0.334 0.000 2.465 247 I HA 0.414 4.581 4.170 -0.005 0.000 0.291 247 I C 0.105 176.312 176.117 0.150 0.000 1.014 247 I CA -0.956 60.485 61.300 0.236 0.000 1.093 247 I CB 2.127 40.285 38.000 0.263 0.000 1.267 247 I HN 0.343 nan 8.210 nan 0.000 0.431 248 K N 6.022 126.448 120.400 0.043 0.000 2.276 248 K HA 0.258 4.575 4.320 -0.005 0.000 0.285 248 K C -0.309 176.191 176.600 -0.167 0.000 1.062 248 K CA -0.409 55.728 56.287 -0.249 0.000 0.918 248 K CB 0.689 33.033 32.500 -0.261 0.000 1.055 248 K HN 0.501 nan 8.250 nan 0.000 0.477 249 E N 2.056 122.133 120.200 -0.205 0.000 2.414 249 E HA 0.028 4.375 4.350 -0.005 0.000 0.263 249 E C -0.211 176.331 176.600 -0.097 0.000 1.000 249 E CA -0.390 55.954 56.400 -0.094 0.000 0.914 249 E CB 0.755 30.398 29.700 -0.095 0.000 0.948 249 E HN 0.643 nan 8.360 nan 0.000 0.444 250 A N 3.758 126.557 122.820 -0.035 0.000 2.561 250 A HA -0.059 4.258 4.320 -0.005 0.000 0.234 250 A C 0.218 177.774 177.584 -0.047 0.000 1.055 250 A CA 0.361 52.378 52.037 -0.033 0.000 0.756 250 A CB -0.375 18.621 19.000 -0.005 0.000 0.986 250 A HN 0.964 nan 8.150 nan 0.000 0.505 251 N N -0.590 118.080 118.700 -0.050 0.000 2.727 251 N HA -0.202 4.535 4.740 -0.005 0.000 0.249 251 N C -0.164 175.308 175.510 -0.064 0.000 1.048 251 N CA 0.799 53.821 53.050 -0.046 0.000 0.714 251 N CB -1.344 37.127 38.487 -0.026 0.000 0.959 251 N HN 1.273 nan 8.380 nan 0.000 0.544 252 S N -1.620 114.016 115.700 -0.106 0.000 2.643 252 S HA 0.455 4.922 4.470 -0.005 0.000 0.270 252 S C -0.633 173.846 174.600 -0.202 0.000 1.166 252 S CA -1.073 57.048 58.200 -0.131 0.000 0.815 252 S CB 1.564 64.681 63.200 -0.138 0.000 1.139 252 S HN 0.095 nan 8.310 nan 0.000 0.472 253 N N 1.233 119.820 118.700 -0.188 0.000 2.380 253 N HA 0.251 4.988 4.740 -0.005 0.000 0.255 253 N C -1.081 174.255 175.510 -0.290 0.000 1.158 253 N CA -0.178 52.735 53.050 -0.229 0.000 0.878 253 N CB -0.032 38.416 38.487 -0.065 0.000 1.138 253 N HN 0.450 nan 8.380 nan 0.000 0.509 254 N N 0.601 119.080 118.700 -0.368 0.000 2.487 254 N HA 0.289 5.026 4.740 -0.005 0.000 0.292 254 N C -0.796 174.400 175.510 -0.524 0.000 1.108 254 N CA 0.075 52.931 53.050 -0.324 0.000 0.956 254 N CB 0.890 39.234 38.487 -0.238 0.000 1.176 254 N HN 0.081 nan 8.380 nan 0.000 0.484 255 Y N -0.167 119.989 120.300 -0.241 0.000 2.512 255 Y HA 0.370 4.917 4.550 -0.006 0.000 0.348 255 Y C -0.020 175.694 175.900 -0.310 0.000 0.990 255 Y CA -0.842 57.114 58.100 -0.241 0.000 1.033 255 Y CB 1.999 40.274 38.460 -0.307 0.000 1.259 255 Y HN 0.205 nan 8.280 nan 0.000 0.461 256 Q N 1.817 121.594 119.800 -0.037 0.000 2.356 256 Q HA 0.365 4.702 4.340 -0.005 0.000 0.270 256 Q C -1.617 174.398 176.000 0.026 0.000 1.058 256 Q CA -0.924 54.789 55.803 -0.151 0.000 0.802 256 Q CB 2.512 31.301 28.738 0.085 0.000 1.303 256 Q HN 0.530 nan 8.270 nan 0.000 0.444 257 W N 1.833 123.004 121.300 -0.215 0.000 2.606 257 W HA 0.417 5.074 4.660 -0.005 0.000 0.332 257 W C -0.905 175.540 176.519 -0.123 0.000 1.052 257 W CA -0.944 56.370 57.345 -0.051 0.000 1.223 257 W CB 0.892 30.332 29.460 -0.033 0.000 1.383 257 W HN 0.589 nan 8.180 nan 0.000 0.524 258 Y N 2.888 123.396 120.300 0.347 0.000 2.363 258 Y HA 0.392 4.940 4.550 -0.003 0.000 0.325 258 Y C 0.369 176.328 175.900 0.098 0.000 0.984 258 Y CA -0.691 57.588 58.100 0.299 0.000 1.248 258 Y CB 1.176 39.815 38.460 0.299 0.000 1.116 258 Y HN 0.054 nan 8.280 nan 0.000 0.470 259 M N 2.571 122.236 119.600 0.108 0.000 2.573 259 M HA 0.372 4.849 4.480 -0.005 0.000 0.309 259 M C -0.153 175.963 176.300 -0.307 0.000 1.202 259 M CA -0.509 54.588 55.300 -0.338 0.000 0.975 259 M CB 0.873 32.928 32.600 -0.909 0.000 1.600 259 M HN 0.765 nan 8.290 nan 0.000 0.479 260 H N -1.986 117.056 119.070 -0.046 0.000 3.132 260 H HA -0.123 4.430 4.556 -0.006 0.000 0.237 260 H C -0.704 174.635 175.328 0.018 0.000 1.189 260 H CA 0.089 56.104 56.048 -0.056 0.000 1.129 260 H CB -2.279 27.381 29.762 -0.171 0.000 1.225 260 H HN 0.707 nan 8.280 nan 0.000 0.323 261 N N 1.825 120.589 118.700 0.106 0.000 2.399 261 N HA 0.048 4.785 4.740 -0.005 0.000 0.250 261 N C 1.178 176.769 175.510 0.134 0.000 1.272 261 N CA -0.136 52.986 53.050 0.122 0.000 0.928 261 N CB 0.867 39.410 38.487 0.094 0.000 1.158 261 N HN 0.241 nan 8.380 nan 0.000 0.463 262 N N 0.931 119.714 118.700 0.137 0.000 1.824 262 N HA 0.038 4.775 4.740 -0.005 0.000 0.236 262 N C 0.359 175.942 175.510 0.122 0.000 1.097 262 N CA -0.000 53.123 53.050 0.122 0.000 1.053 262 N CB -0.295 38.252 38.487 0.100 0.000 1.409 262 N HN 0.437 nan 8.380 nan 0.000 0.500 263 R N 1.072 121.646 120.500 0.123 0.000 2.537 263 R HA 0.164 4.501 4.340 -0.005 0.000 0.280 263 R C -0.372 176.028 176.300 0.167 0.000 1.058 263 R CA 0.059 56.237 56.100 0.131 0.000 1.057 263 R CB 0.037 30.396 30.300 0.098 0.000 0.973 263 R HN 0.301 nan 8.270 nan 0.000 0.438 264 L N 3.317 124.602 121.223 0.104 0.000 2.343 264 L HA 0.322 4.659 4.340 -0.005 0.000 0.275 264 L C 1.166 178.065 176.870 0.048 0.000 1.056 264 L CA -0.510 54.364 54.840 0.057 0.000 0.804 264 L CB 1.904 43.989 42.059 0.043 0.000 1.203 264 L HN 0.858 nan 8.230 nan 0.000 0.440 265 T N -1.748 112.801 114.554 -0.009 0.000 3.132 265 T HA 0.351 4.698 4.350 -0.005 0.000 0.274 265 T C -0.099 174.584 174.700 -0.027 0.000 1.011 265 T CA -0.277 61.813 62.100 -0.015 0.000 0.899 265 T CB -0.171 68.656 68.868 -0.069 0.000 1.089 265 T HN 0.362 nan 8.240 nan 0.000 0.543 266 V N -2.810 117.092 119.914 -0.020 0.000 3.130 266 V HA 0.932 5.049 4.120 -0.005 0.000 0.310 266 V C -0.821 175.278 176.094 0.009 0.000 1.158 266 V CA -0.976 61.317 62.300 -0.011 0.000 1.029 266 V CB 1.806 33.615 31.823 -0.024 0.000 1.057 266 V HN 0.149 nan 8.190 nan 0.000 0.436 267 S N 0.488 116.197 115.700 0.015 0.000 2.599 267 S HA 0.855 5.322 4.470 -0.005 0.000 0.287 267 S C 0.068 174.687 174.600 0.031 0.000 1.105 267 S CA -0.128 58.087 58.200 0.025 0.000 0.899 267 S CB 1.737 64.951 63.200 0.022 0.000 1.100 267 S HN 1.669 nan 8.310 nan 0.000 0.482 268 A N 0.600 123.444 122.820 0.038 0.000 2.546 268 A HA 0.495 4.812 4.320 -0.005 0.000 0.243 268 A C 1.450 179.057 177.584 0.038 0.000 1.063 268 A CA 0.812 52.876 52.037 0.045 0.000 0.757 268 A CB -1.108 17.921 19.000 0.049 0.000 0.991 268 A HN 1.820 nan 8.150 nan 0.000 0.503 269 G N 2.084 110.909 108.800 0.041 0.000 2.284 269 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.216 269 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.216 269 G C -0.005 174.911 174.900 0.027 0.000 1.009 269 G CA 0.156 45.275 45.100 0.033 0.000 0.625 269 G HN 0.798 nan 8.290 nan 0.000 0.501 270 D N 2.154 122.569 120.400 0.025 0.000 2.488 270 D HA 0.372 5.009 4.640 -0.005 0.000 0.238 270 D C 0.622 176.933 176.300 0.019 0.000 1.138 270 D CA 0.557 54.568 54.000 0.018 0.000 0.873 270 D CB 0.678 41.486 40.800 0.012 0.000 1.183 270 D HN 0.310 nan 8.370 nan 0.000 0.458 271 K N 1.150 121.559 120.400 0.014 0.000 2.156 271 K HA 0.427 4.744 4.320 -0.005 0.000 0.271 271 K C -0.168 176.439 176.600 0.010 0.000 0.995 271 K CA -0.764 55.532 56.287 0.014 0.000 0.890 271 K CB 1.717 34.223 32.500 0.010 0.000 1.073 271 K HN 0.285 nan 8.250 nan 0.000 0.454 272 V N -0.791 119.131 119.914 0.014 0.000 2.960 272 V HA 0.575 4.692 4.120 -0.005 0.000 0.315 272 V C -0.540 175.564 176.094 0.018 0.000 1.087 272 V CA -1.129 61.178 62.300 0.011 0.000 0.982 272 V CB 2.039 33.867 31.823 0.009 0.000 1.039 272 V HN 0.547 nan 8.190 nan 0.000 0.437 273 K N 1.409 121.817 120.400 0.013 0.000 2.208 273 K HA 0.757 5.074 4.320 -0.005 0.000 0.247 273 K C -0.073 176.543 176.600 0.025 0.000 0.953 273 K CA -0.335 55.962 56.287 0.017 0.000 0.837 273 K CB 2.231 34.734 32.500 0.004 0.000 1.131 273 K HN 1.142 nan 8.250 nan 0.000 0.431 274 A N 0.367 123.208 122.820 0.035 0.000 2.546 274 A HA 0.373 4.689 4.320 -0.005 0.000 0.243 274 A C 1.163 178.750 177.584 0.006 0.000 1.063 274 A CA 1.308 53.374 52.037 0.048 0.000 0.757 274 A CB -0.793 18.234 19.000 0.046 0.000 0.991 274 A HN 0.942 nan 8.150 nan 0.000 0.503 275 G N 2.164 110.966 108.800 0.002 0.000 2.213 275 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.236 275 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.236 275 G C -0.060 174.808 174.900 -0.053 0.000 0.991 275 G CA 0.230 45.265 45.100 -0.108 0.000 0.629 275 G HN 0.814 nan 8.290 nan 0.000 0.517 276 D N 1.066 121.471 120.400 0.008 0.000 2.424 276 D HA 0.392 5.029 4.640 -0.005 0.000 0.244 276 D C 0.750 177.071 176.300 0.035 0.000 1.134 276 D CA 0.169 54.181 54.000 0.019 0.000 0.881 276 D CB 0.863 41.656 40.800 -0.010 0.000 1.191 276 D HN 0.551 nan 8.370 nan 0.000 0.445 277 Q N 2.025 121.827 119.800 0.003 0.000 2.313 277 Q HA 0.175 4.512 4.340 -0.005 0.000 0.266 277 Q C 0.789 176.627 176.000 -0.269 0.000 0.989 277 Q CA -0.029 55.618 55.803 -0.259 0.000 0.890 277 Q CB 0.536 29.044 28.738 -0.384 0.000 1.200 277 Q HN 0.659 nan 8.270 nan 0.000 0.396 278 I N 0.248 120.605 120.570 -0.355 0.000 4.323 278 I HA 0.624 4.791 4.170 -0.005 0.000 0.328 278 I C 0.169 176.139 176.117 -0.246 0.000 1.310 278 I CA -0.237 60.906 61.300 -0.262 0.000 1.186 278 I CB 0.774 38.604 38.000 -0.282 0.000 1.130 278 I HN 0.460 nan 8.210 nan 0.000 0.411 279 A N 0.086 122.692 122.820 -0.357 0.000 2.540 279 A HA 0.702 5.019 4.320 -0.005 0.000 0.291 279 A C -2.196 175.122 177.584 -0.443 0.000 1.083 279 A CA -0.436 51.452 52.037 -0.248 0.000 0.650 279 A CB 0.535 19.477 19.000 -0.095 0.000 1.292 279 A HN 0.164 nan 8.150 nan 0.000 0.435 280 Y N 1.215 121.454 120.300 -0.101 0.000 2.352 280 Y HA 0.519 5.066 4.550 -0.005 0.000 0.339 280 Y C 1.216 177.108 175.900 -0.013 0.000 0.992 280 Y CA 0.178 58.232 58.100 -0.077 0.000 1.100 280 Y CB 1.998 40.429 38.460 -0.049 0.000 1.192 280 Y HN 0.823 nan 8.280 nan 0.000 0.458 281 S N 1.454 117.237 115.700 0.137 0.000 2.600 281 S HA 0.810 5.277 4.470 -0.005 0.000 0.265 281 S C 0.308 175.000 174.600 0.154 0.000 1.325 281 S CA 0.145 58.435 58.200 0.150 0.000 1.002 281 S CB 1.305 64.610 63.200 0.175 0.000 0.921 281 S HN 0.987 nan 8.310 nan 0.000 0.554 282 G N -0.680 108.210 108.800 0.151 0.000 2.753 282 G HA2 0.534 4.491 3.960 -0.005 0.000 0.303 282 G HA3 0.534 4.491 3.960 -0.005 0.000 0.303 282 G C -0.730 174.244 174.900 0.125 0.000 1.242 282 G CA -0.166 45.015 45.100 0.135 0.000 0.810 282 G HN 0.930 nan 8.290 nan 0.000 0.515 283 S N 0.233 115.998 115.700 0.110 0.000 2.835 283 S HA 0.391 4.858 4.470 -0.005 0.000 0.248 283 S C 0.498 175.150 174.600 0.087 0.000 1.070 283 S CA 0.349 58.592 58.200 0.072 0.000 1.090 283 S CB -0.810 62.437 63.200 0.079 0.000 0.978 283 S HN 1.097 nan 8.310 nan 0.000 0.510 284 T N -0.794 113.855 114.554 0.158 0.000 2.882 284 T HA 0.698 5.045 4.350 -0.005 0.000 0.287 284 T C 1.159 175.997 174.700 0.230 0.000 1.014 284 T CA 0.339 62.569 62.100 0.217 0.000 1.049 284 T CB 0.956 69.994 68.868 0.283 0.000 1.001 284 T HN 0.931 nan 8.240 nan 0.000 0.525 285 G N 2.298 111.240 108.800 0.236 0.000 2.528 285 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.262 285 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.262 285 G C -0.058 174.907 174.900 0.109 0.000 1.200 285 G CA 0.064 45.242 45.100 0.130 0.000 0.951 285 G HN 1.180 nan 8.290 nan 0.000 0.566 286 N N 1.049 119.803 118.700 0.090 0.000 2.555 286 N HA 0.491 5.228 4.740 -0.005 0.000 0.244 286 N C -0.521 174.956 175.510 -0.055 0.000 1.114 286 N CA 0.957 54.034 53.050 0.044 0.000 0.963 286 N CB 0.345 38.869 38.487 0.063 0.000 1.276 286 N HN 0.976 nan 8.380 nan 0.000 0.510 287 S N 1.311 116.963 115.700 -0.080 0.000 2.566 287 S HA 0.317 4.784 4.470 -0.005 0.000 0.273 287 S C 0.690 175.285 174.600 -0.008 0.000 1.157 287 S CA -0.475 57.677 58.200 -0.079 0.000 0.938 287 S CB 0.510 63.556 63.200 -0.257 0.000 1.087 287 S HN 0.516 nan 8.310 nan 0.000 0.474 288 T N 1.162 115.709 114.554 -0.010 0.000 3.037 288 T HA 0.631 4.977 4.350 -0.005 0.000 0.251 288 T C 0.534 175.246 174.700 0.020 0.000 1.079 288 T CA 0.434 62.528 62.100 -0.011 0.000 1.067 288 T CB 0.200 69.040 68.868 -0.047 0.000 0.948 288 T HN 1.062 nan 8.240 nan 0.000 0.496 289 A N 1.389 124.247 122.820 0.063 0.000 2.549 289 A HA 0.721 5.038 4.320 -0.005 0.000 0.297 289 A C -3.245 174.465 177.584 0.210 0.000 1.061 289 A CA -1.995 50.100 52.037 0.095 0.000 0.690 289 A CB 1.070 20.102 19.000 0.054 0.000 1.287 289 A HN 0.013 nan 8.150 nan 0.000 0.402 290 P HA 0.230 nan 4.420 nan 0.000 0.260 290 P C -0.787 176.692 177.300 0.297 0.000 1.185 290 P CA 1.064 64.280 63.100 0.194 0.000 0.763 290 P CB 0.005 31.793 31.700 0.146 0.000 0.776 291 H N 0.408 119.579 119.070 0.169 0.000 3.024 291 H HA 0.364 4.916 4.556 -0.006 0.000 0.324 291 H C -1.815 173.722 175.328 0.348 0.000 1.347 291 H CA -0.947 55.242 56.048 0.235 0.000 1.182 291 H CB 0.242 30.124 29.762 0.201 0.000 1.889 291 H HN -0.016 nan 8.280 nan 0.000 0.528 292 V N 2.083 122.236 119.914 0.397 0.000 2.439 292 V HA 0.147 4.264 4.120 -0.005 0.000 0.282 292 V C -0.016 176.417 176.094 0.565 0.000 1.039 292 V CA -0.455 62.087 62.300 0.403 0.000 0.913 292 V CB 0.758 32.855 31.823 0.456 0.000 0.983 292 V HN 0.874 nan 8.190 nan 0.000 0.460 293 H N 4.846 124.157 119.070 0.403 0.000 2.556 293 H HA 0.489 5.041 4.556 -0.006 0.000 0.310 293 H C -1.167 174.359 175.328 0.331 0.000 1.057 293 H CA -0.544 55.764 56.048 0.433 0.000 1.264 293 H CB 0.809 30.833 29.762 0.437 0.000 1.404 293 H HN 0.540 nan 8.280 nan 0.000 0.462 294 F N 4.855 124.819 119.950 0.024 0.000 2.443 294 F HA 0.358 4.883 4.527 -0.004 0.000 0.335 294 F C -0.967 174.727 175.800 -0.177 0.000 1.104 294 F CA -0.521 57.444 58.000 -0.060 0.000 1.013 294 F CB 1.476 40.461 39.000 -0.025 0.000 1.136 294 F HN 0.683 nan 8.300 nan 0.000 0.470 295 Q N 6.237 125.470 119.800 -0.944 0.000 2.289 295 Q HA 0.386 4.723 4.340 -0.005 0.000 0.270 295 Q C -1.632 173.807 176.000 -0.935 0.000 1.038 295 Q CA -0.931 54.465 55.803 -0.678 0.000 0.812 295 Q CB 1.780 30.523 28.738 0.009 0.000 1.300 295 Q HN 0.879 nan 8.270 nan 0.000 0.427 296 R N 3.658 123.728 120.500 -0.716 0.000 2.532 296 R HA 0.670 5.007 4.340 -0.005 0.000 0.295 296 R C -1.187 174.905 176.300 -0.347 0.000 0.968 296 R CA -0.342 55.431 56.100 -0.545 0.000 0.916 296 R CB 1.171 31.203 30.300 -0.446 0.000 1.124 296 R HN 0.716 nan 8.270 nan 0.000 0.463 297 M N 1.370 120.789 119.600 -0.302 0.000 2.386 297 M HA 0.241 4.718 4.480 -0.005 0.000 0.293 297 M C -0.927 175.304 176.300 -0.115 0.000 1.120 297 M CA -0.495 54.688 55.300 -0.195 0.000 0.909 297 M CB 2.581 35.009 32.600 -0.287 0.000 1.661 297 M HN 0.419 nan 8.290 nan 0.000 0.452 298 S N 1.123 116.801 115.700 -0.036 0.000 2.594 298 S HA 0.730 5.197 4.470 -0.005 0.000 0.322 298 S C 0.516 175.145 174.600 0.048 0.000 1.085 298 S CA 0.581 58.769 58.200 -0.021 0.000 1.116 298 S CB 0.497 63.683 63.200 -0.022 0.000 0.979 298 S HN 1.038 nan 8.310 nan 0.000 0.465 299 G N 2.899 111.676 108.800 -0.038 0.000 2.316 299 G HA2 0.145 4.102 3.960 -0.005 0.000 0.203 299 G HA3 0.145 4.102 3.960 -0.005 0.000 0.203 299 G C 0.500 175.140 174.900 -0.434 0.000 0.999 299 G CA -0.149 44.906 45.100 -0.075 0.000 0.649 299 G HN 1.531 nan 8.290 nan 0.000 0.489 300 G N -0.972 107.300 108.800 -0.880 0.000 2.320 300 G HA2 0.541 4.498 3.960 -0.005 0.000 0.296 300 G HA3 0.541 4.498 3.960 -0.005 0.000 0.296 300 G C -1.656 172.475 174.900 -1.281 0.000 1.306 300 G CA -0.371 43.889 45.100 -1.400 0.000 0.836 300 G HN 0.765 nan 8.290 nan 0.000 0.517 301 I N 1.174 121.125 120.570 -1.031 0.000 2.339 301 I HA 0.678 4.845 4.170 -0.005 0.000 0.290 301 I C 0.616 176.612 176.117 -0.203 0.000 0.994 301 I CA 0.136 61.041 61.300 -0.659 0.000 1.191 301 I CB 1.365 39.046 38.000 -0.532 0.000 1.343 301 I HN 1.268 nan 8.210 nan 0.000 0.458 302 G N 4.290 112.941 108.800 -0.248 0.000 2.333 302 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.330 302 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.330 302 G C -0.169 174.629 174.900 -0.170 0.000 1.465 302 G CA -0.788 44.289 45.100 -0.038 0.000 0.996 302 G HN 0.450 nan 8.290 nan 0.000 0.655 303 N N 0.330 118.906 118.700 -0.206 0.000 2.205 303 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 303 N C 2.425 177.647 175.510 -0.480 0.000 1.015 303 N CA 1.651 54.395 53.050 -0.510 0.000 0.862 303 N CB -0.061 37.861 38.487 -0.941 0.000 0.986 303 N HN 0.802 nan 8.380 nan 0.000 0.429 304 Q N -0.187 119.390 119.800 -0.372 0.000 2.437 304 Q HA -0.133 4.204 4.340 -0.005 0.000 0.210 304 Q C 0.366 176.100 176.000 -0.443 0.000 0.972 304 Q CA 1.162 56.724 55.803 -0.401 0.000 0.903 304 Q CB -0.415 28.046 28.738 -0.462 0.000 0.967 304 Q HN 0.497 nan 8.270 nan 0.000 0.486 305 Y N 0.669 120.862 120.300 -0.179 0.000 2.507 305 Y HA 0.486 5.038 4.550 0.004 0.000 0.254 305 Y C 1.067 176.888 175.900 -0.131 0.000 1.171 305 Y CA -0.266 57.748 58.100 -0.144 0.000 1.238 305 Y CB 0.286 38.642 38.460 -0.174 0.000 1.148 305 Y HN 0.135 nan 8.280 nan 0.000 0.525 306 A N 1.383 124.209 122.820 0.010 0.000 2.511 306 A HA 0.431 4.748 4.320 -0.005 0.000 0.242 306 A C 0.226 177.868 177.584 0.097 0.000 1.069 306 A CA -0.015 52.062 52.037 0.066 0.000 0.763 306 A CB -0.199 18.944 19.000 0.239 0.000 1.001 306 A HN 0.225 nan 8.150 nan 0.000 0.498 307 V N 0.101 120.003 119.914 -0.021 0.000 2.960 307 V HA 0.573 4.690 4.120 -0.005 0.000 0.315 307 V C -0.184 175.577 176.094 -0.554 0.000 1.087 307 V CA -1.163 61.051 62.300 -0.143 0.000 0.982 307 V CB 1.818 33.557 31.823 -0.140 0.000 1.039 307 V HN 0.794 nan 8.190 nan 0.000 0.437 308 D N 3.733 123.674 120.400 -0.765 0.000 2.371 308 D HA 0.273 4.910 4.640 -0.005 0.000 0.256 308 D C -1.504 174.472 176.300 -0.540 0.000 1.193 308 D CA -1.539 51.743 54.000 -1.197 0.000 0.881 308 D CB 1.881 42.296 40.800 -0.642 0.000 1.143 308 D HN 0.592 nan 8.370 nan 0.000 0.473 309 P HA 0.016 nan 4.420 nan 0.000 0.255 309 P C 1.040 178.383 177.300 0.071 0.000 1.248 309 P CA 0.075 63.155 63.100 -0.034 0.000 0.807 309 P CB 0.414 32.198 31.700 0.139 0.000 1.150 310 T N 1.017 115.558 114.554 -0.023 0.000 2.607 310 T HA -0.169 4.178 4.350 -0.005 0.000 0.267 310 T C 2.091 176.810 174.700 0.032 0.000 1.049 310 T CA 2.601 64.711 62.100 0.018 0.000 1.162 310 T CB -0.853 68.009 68.868 -0.009 0.000 0.863 310 T HN 0.362 nan 8.240 nan 0.000 0.424 311 S N 0.731 116.447 115.700 0.026 0.000 2.402 311 S HA -0.147 4.319 4.470 -0.005 0.000 0.229 311 S C 1.935 176.565 174.600 0.050 0.000 1.021 311 S CA 0.990 59.206 58.200 0.026 0.000 0.974 311 S CB -0.892 62.320 63.200 0.020 0.000 0.800 311 S HN 0.581 nan 8.310 nan 0.000 0.484 312 Y N 2.426 122.715 120.300 -0.019 0.000 2.145 312 Y HA 0.034 4.581 4.550 -0.004 0.000 0.286 312 Y C 2.028 177.919 175.900 -0.015 0.000 1.145 312 Y CA 1.403 59.502 58.100 -0.001 0.000 1.148 312 Y CB -0.524 37.958 38.460 0.036 0.000 0.981 312 Y HN 0.206 nan 8.280 nan 0.000 0.507 313 L N 0.009 121.239 121.223 0.011 0.000 2.042 313 L HA -0.248 4.089 4.340 -0.005 0.000 0.210 313 L C 2.550 179.318 176.870 -0.171 0.000 1.076 313 L CA 1.802 56.564 54.840 -0.130 0.000 0.749 313 L CB -0.666 41.374 42.059 -0.032 0.000 0.893 313 L HN 0.254 nan 8.230 nan 0.000 0.432 314 Q N 0.352 120.091 119.800 -0.102 0.000 2.167 314 Q HA -0.162 4.175 4.340 -0.005 0.000 0.202 314 Q C 2.115 178.042 176.000 -0.122 0.000 0.970 314 Q CA 1.957 57.705 55.803 -0.092 0.000 0.855 314 Q CB -0.144 28.565 28.738 -0.048 0.000 0.911 314 Q HN 0.539 nan 8.270 nan 0.000 0.438 315 S N -0.725 114.879 115.700 -0.161 0.000 2.593 315 S HA 0.199 4.666 4.470 -0.005 0.000 0.217 315 S C 0.638 175.105 174.600 -0.222 0.000 0.966 315 S CA -0.545 57.557 58.200 -0.164 0.000 0.914 315 S CB 0.110 63.229 63.200 -0.134 0.000 0.776 315 S HN 0.080 nan 8.310 nan 0.000 0.523 316 R N 0.000 120.321 120.500 -0.298 0.000 2.786 316 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 316 R CA 0.000 55.942 56.100 -0.263 0.000 0.921 316 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535