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 1bos_1_T DATA FIRST_RESID 4501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 4501 T HA 0.000 nan 4.350 nan 0.000 0.000 4501 T C 0.000 174.690 174.700 -0.017 0.000 0.000 4501 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 4501 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 4502 P HA 0.325 nan 4.420 nan 0.000 0.271 4502 P C -0.670 176.608 177.300 -0.036 0.000 1.218 4502 P CA -0.245 62.841 63.100 -0.023 0.000 0.780 4502 P CB 0.535 32.224 31.700 -0.017 0.000 0.901 4503 D N 0.536 120.911 120.400 -0.041 0.000 2.423 4503 D HA 0.002 4.641 4.640 -0.001 0.000 0.238 4503 D C 0.938 177.201 176.300 -0.063 0.000 1.142 4503 D CA -0.061 53.904 54.000 -0.059 0.000 0.884 4503 D CB 0.525 41.292 40.800 -0.054 0.000 1.199 4503 D HN 0.401 nan 8.370 nan 0.000 0.438 4504 c N 1.637 120.184 118.600 -0.088 0.000 2.485 4504 c HA 0.381 4.950 4.570 -0.001 0.000 0.445 4504 c C -0.236 173.795 174.090 -0.098 0.000 1.404 4504 c CA 0.335 56.611 56.329 -0.089 0.000 2.577 4504 c CB 0.022 42.465 42.510 -0.113 0.000 2.780 4504 c HN 0.492 nan 8.230 nan 0.000 0.574 4505 V N 0.119 119.955 119.914 -0.131 0.000 3.049 4505 V HA 0.732 4.851 4.120 -0.001 0.000 0.309 4505 V C -0.838 175.177 176.094 -0.132 0.000 1.148 4505 V CA -0.135 62.091 62.300 -0.123 0.000 0.990 4505 V CB 1.169 32.908 31.823 -0.141 0.000 1.039 4505 V HN 0.330 nan 8.190 nan 0.000 0.430 4506 T N 1.481 115.973 114.554 -0.104 0.000 2.886 4506 T HA 0.940 5.290 4.350 -0.001 0.000 0.292 4506 T C 0.068 174.718 174.700 -0.083 0.000 1.012 4506 T CA 0.114 62.155 62.100 -0.099 0.000 0.982 4506 T CB 1.499 70.323 68.868 -0.075 0.000 1.018 4506 T HN 1.735 nan 8.240 nan 0.000 0.451 4507 G N 1.872 110.624 108.800 -0.081 0.000 2.315 4507 G HA2 0.394 4.354 3.960 -0.001 0.000 0.294 4507 G HA3 0.394 4.354 3.960 -0.001 0.000 0.294 4507 G C -1.904 172.964 174.900 -0.054 0.000 1.300 4507 G CA -0.956 44.108 45.100 -0.060 0.000 0.843 4507 G HN 0.604 nan 8.290 nan 0.000 0.527 4508 K N -0.279 120.099 120.400 -0.037 0.000 2.118 4508 K HA 0.540 4.860 4.320 -0.001 0.000 0.264 4508 K C -0.017 176.562 176.600 -0.035 0.000 1.000 4508 K CA -0.614 55.661 56.287 -0.020 0.000 0.929 4508 K CB 2.219 34.717 32.500 -0.003 0.000 1.021 4508 K HN 0.232 nan 8.250 nan 0.000 0.463 4509 V N 2.883 122.787 119.914 -0.017 0.000 2.479 4509 V HA -0.047 4.073 4.120 -0.001 0.000 0.281 4509 V C 1.516 177.590 176.094 -0.033 0.000 1.031 4509 V CA 0.533 62.811 62.300 -0.036 0.000 1.038 4509 V CB 0.695 32.529 31.823 0.018 0.000 0.981 4509 V HN 0.848 nan 8.190 nan 0.000 0.478 4510 E N 3.683 123.829 120.200 -0.091 0.000 2.060 4510 E HA 0.039 4.389 4.350 -0.001 0.000 0.189 4510 E C -0.273 176.373 176.600 0.077 0.000 0.974 4510 E CA 0.838 57.225 56.400 -0.021 0.000 0.808 4510 E CB 0.414 30.079 29.700 -0.058 0.000 0.768 4510 E HN 0.830 nan 8.360 nan 0.000 0.453 4511 Y N -2.207 118.091 120.300 -0.003 0.000 2.656 4511 Y HA 0.489 5.039 4.550 -0.001 0.000 0.334 4511 Y C -0.848 175.029 175.900 -0.039 0.000 1.179 4511 Y CA -1.261 56.833 58.100 -0.011 0.000 1.050 4511 Y CB 0.914 39.362 38.460 -0.020 0.000 1.308 4511 Y HN -0.189 nan 8.280 nan 0.000 0.456 4512 T N -0.519 114.120 114.554 0.143 0.000 2.916 4512 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 4512 T C -1.350 173.286 174.700 -0.107 0.000 1.055 4512 T CA -0.984 61.050 62.100 -0.109 0.000 1.009 4512 T CB 2.383 71.170 68.868 -0.134 0.000 1.118 4512 T HN 0.920 nan 8.240 nan 0.000 0.497 4513 K N 1.142 121.325 120.400 -0.360 0.000 2.513 4513 K HA 0.391 4.711 4.320 -0.001 0.000 0.251 4513 K C -1.971 174.472 176.600 -0.261 0.000 0.939 4513 K CA -0.888 55.295 56.287 -0.172 0.000 0.793 4513 K CB 2.233 34.721 32.500 -0.020 0.000 1.241 4513 K HN 0.763 nan 8.250 nan 0.000 0.431 4514 Y N 3.733 123.984 120.300 -0.082 0.000 2.327 4514 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 4514 Y C -0.368 175.557 175.900 0.043 0.000 1.035 4514 Y CA -0.040 58.114 58.100 0.091 0.000 1.165 4514 Y CB 0.793 39.337 38.460 0.140 0.000 1.181 4514 Y HN 0.586 nan 8.280 nan 0.000 0.494 4515 N N 3.684 122.249 118.700 -0.224 0.000 2.472 4515 N HA 0.050 4.789 4.740 -0.001 0.000 0.289 4515 N C 0.276 175.760 175.510 -0.043 0.000 1.156 4515 N CA -0.370 52.623 53.050 -0.095 0.000 0.940 4515 N CB 1.322 39.740 38.487 -0.114 0.000 1.200 4515 N HN 0.791 nan 8.380 nan 0.000 0.511 4516 D N -0.292 120.116 120.400 0.014 0.000 2.263 4516 D HA -0.151 4.489 4.640 -0.001 0.000 0.208 4516 D C 0.144 176.471 176.300 0.045 0.000 0.971 4516 D CA 1.050 55.081 54.000 0.051 0.000 0.867 4516 D CB 0.131 40.950 40.800 0.032 0.000 0.929 4516 D HN 0.547 nan 8.370 nan 0.000 0.492 4517 D N -1.140 119.264 120.400 0.006 0.000 2.427 4517 D HA 0.014 4.653 4.640 -0.001 0.000 0.224 4517 D C -0.093 176.243 176.300 0.059 0.000 1.157 4517 D CA -0.116 53.906 54.000 0.037 0.000 0.828 4517 D CB -0.202 40.606 40.800 0.013 0.000 0.974 4517 D HN 0.034 nan 8.370 nan 0.000 0.498 4518 D N 0.090 120.471 120.400 -0.031 0.000 3.039 4518 D HA -0.175 4.465 4.640 -0.001 0.000 0.222 4518 D C 0.237 176.445 176.300 -0.153 0.000 1.179 4518 D CA 1.502 55.397 54.000 -0.176 0.000 0.880 4518 D CB -1.982 38.884 40.800 0.110 0.000 1.115 4518 D HN 0.592 nan 8.370 nan 0.000 0.416 4519 T N -2.503 112.005 114.554 -0.077 0.000 2.824 4519 T HA 0.566 4.915 4.350 -0.001 0.000 0.277 4519 T C -0.080 174.624 174.700 0.007 0.000 0.975 4519 T CA -0.762 61.379 62.100 0.068 0.000 0.966 4519 T CB 1.788 70.760 68.868 0.172 0.000 1.054 4519 T HN 0.046 nan 8.240 nan 0.000 0.533 4520 F N 0.256 120.183 119.950 -0.039 0.000 2.539 4520 F HA 0.522 5.049 4.527 -0.001 0.000 0.318 4520 F C -0.250 175.623 175.800 0.123 0.000 1.135 4520 F CA -0.513 57.471 58.000 -0.026 0.000 0.915 4520 F CB 2.083 41.080 39.000 -0.006 0.000 1.176 4520 F HN 0.729 nan 8.300 nan 0.000 0.440 4521 T N 5.008 119.482 114.554 -0.134 0.000 2.902 4521 T HA 0.664 5.014 4.350 -0.001 0.000 0.283 4521 T C -1.219 173.407 174.700 -0.123 0.000 1.009 4521 T CA -0.513 61.589 62.100 0.004 0.000 1.051 4521 T CB 1.742 70.631 68.868 0.035 0.000 0.999 4521 T HN 0.434 nan 8.240 nan 0.000 0.474 4522 V N 2.400 122.314 119.914 -0.000 0.000 2.925 4522 V HA 0.717 4.837 4.120 -0.001 0.000 0.311 4522 V C -1.173 174.771 176.094 -0.249 0.000 1.104 4522 V CA -0.915 61.323 62.300 -0.104 0.000 0.954 4522 V CB 2.377 34.243 31.823 0.072 0.000 1.022 4522 V HN 0.800 nan 8.190 nan 0.000 0.427 4523 K N 3.971 124.086 120.400 -0.475 0.000 2.450 4523 K HA 0.780 5.100 4.320 -0.001 0.000 0.257 4523 K C -1.936 174.465 176.600 -0.331 0.000 0.953 4523 K CA -0.306 55.680 56.287 -0.502 0.000 0.844 4523 K CB 1.792 33.695 32.500 -0.996 0.000 1.103 4523 K HN 0.417 nan 8.250 nan 0.000 0.429 4524 V N 4.416 124.191 119.914 -0.232 0.000 2.638 4524 V HA 0.692 4.812 4.120 -0.001 0.000 0.306 4524 V C 0.754 176.764 176.094 -0.140 0.000 1.052 4524 V CA 0.133 62.326 62.300 -0.178 0.000 0.885 4524 V CB 1.025 32.728 31.823 -0.200 0.000 0.999 4524 V HN 1.061 nan 8.190 nan 0.000 0.424 4525 G N 4.412 113.151 108.800 -0.102 0.000 2.596 4525 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.304 4525 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.304 4525 G C 0.447 175.310 174.900 -0.062 0.000 1.189 4525 G CA 0.699 45.755 45.100 -0.074 0.000 0.986 4525 G HN 1.034 nan 8.290 nan 0.000 0.548 4526 D N 0.510 120.878 120.400 -0.053 0.000 2.431 4526 D HA 0.217 4.857 4.640 -0.001 0.000 0.213 4526 D C 0.283 176.566 176.300 -0.030 0.000 1.130 4526 D CA 0.201 54.182 54.000 -0.031 0.000 0.834 4526 D CB 0.353 41.144 40.800 -0.016 0.000 0.985 4526 D HN 0.328 nan 8.370 nan 0.000 0.504 4527 K N 0.965 121.331 120.400 -0.058 0.000 2.207 4527 K HA 0.383 4.702 4.320 -0.001 0.000 0.255 4527 K C -0.557 176.000 176.600 -0.072 0.000 0.941 4527 K CA -0.517 55.740 56.287 -0.050 0.000 0.825 4527 K CB 2.601 35.059 32.500 -0.071 0.000 1.119 4527 K HN 0.078 nan 8.250 nan 0.000 0.430 4528 E N 3.471 123.657 120.200 -0.024 0.000 2.129 4528 E HA 0.380 4.730 4.350 -0.001 0.000 0.268 4528 E C -1.006 175.620 176.600 0.044 0.000 0.900 4528 E CA -0.401 55.991 56.400 -0.014 0.000 0.755 4528 E CB 0.715 30.445 29.700 0.050 0.000 1.117 4528 E HN 0.379 nan 8.360 nan 0.000 0.410 4529 L N 3.923 125.182 121.223 0.060 0.000 2.309 4529 L HA 0.651 4.990 4.340 -0.001 0.000 0.261 4529 L C -0.601 176.497 176.870 0.380 0.000 1.021 4529 L CA -1.210 53.737 54.840 0.179 0.000 0.823 4529 L CB 1.290 43.379 42.059 0.050 0.000 1.366 4529 L HN 0.505 nan 8.230 nan 0.000 0.423 4530 F N -1.573 118.534 119.950 0.262 0.000 2.620 4530 F HA 0.869 5.396 4.527 -0.001 0.000 0.320 4530 F C -0.532 175.192 175.800 -0.127 0.000 1.069 4530 F CA -0.762 57.319 58.000 0.135 0.000 0.953 4530 F CB 1.937 40.964 39.000 0.045 0.000 1.322 4530 F HN 0.338 nan 8.300 nan 0.000 0.479 4531 T N 0.764 115.104 114.554 -0.356 0.000 2.909 4531 T HA 0.322 4.672 4.350 -0.001 0.000 0.299 4531 T C -0.209 174.445 174.700 -0.076 0.000 1.073 4531 T CA -0.573 61.128 62.100 -0.664 0.000 0.999 4531 T CB 1.096 69.349 68.868 -1.025 0.000 1.098 4531 T HN 0.908 nan 8.240 nan 0.000 0.477 4532 N N 2.386 121.048 118.700 -0.063 0.000 2.230 4532 N HA 0.064 4.803 4.740 -0.001 0.000 0.202 4532 N C -0.194 175.377 175.510 0.100 0.000 1.119 4532 N CA -0.366 52.760 53.050 0.125 0.000 0.851 4532 N CB 0.190 38.757 38.487 0.133 0.000 0.990 4532 N HN 0.288 nan 8.380 nan 0.000 0.497 4533 R N 0.760 121.269 120.500 0.015 0.000 2.210 4533 R HA 0.086 4.426 4.340 -0.001 0.000 0.338 4533 R C 0.233 176.645 176.300 0.187 0.000 1.062 4533 R CA -0.529 55.591 56.100 0.034 0.000 0.902 4533 R CB -0.133 30.146 30.300 -0.035 0.000 1.050 4533 R HN 0.215 nan 8.270 nan 0.000 0.461 4534 W N 1.753 123.023 121.300 -0.049 0.000 2.392 4534 W HA -0.073 4.587 4.660 -0.000 0.000 0.279 4534 W C 1.259 177.737 176.519 -0.068 0.000 1.225 4534 W CA 0.261 57.575 57.345 -0.050 0.000 1.233 4534 W CB -0.521 28.929 29.460 -0.016 0.000 1.122 4534 W HN 0.501 nan 8.180 nan 0.000 0.561 4535 N N 0.127 118.923 118.700 0.161 0.000 2.272 4535 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 4535 N C 1.745 177.276 175.510 0.035 0.000 1.014 4535 N CA 1.090 54.185 53.050 0.076 0.000 0.870 4535 N CB -0.817 37.703 38.487 0.054 0.000 0.975 4535 N HN 0.202 nan 8.380 nan 0.000 0.433 4536 L N 0.773 122.018 121.223 0.037 0.000 2.478 4536 L HA -0.043 4.296 4.340 -0.001 0.000 0.223 4536 L C 2.114 178.942 176.870 -0.069 0.000 1.140 4536 L CA 0.399 55.271 54.840 0.053 0.000 0.842 4536 L CB -0.135 41.981 42.059 0.096 0.000 0.953 4536 L HN 0.181 nan 8.230 nan 0.000 0.452 4537 Q N -0.210 119.429 119.800 -0.268 0.000 2.020 4537 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 4537 Q C 2.398 178.150 176.000 -0.414 0.000 0.982 4537 Q CA 2.135 57.502 55.803 -0.728 0.000 0.838 4537 Q CB -0.226 28.078 28.738 -0.724 0.000 0.899 4537 Q HN 0.572 nan 8.270 nan 0.000 0.423 4538 S N 0.590 116.170 115.700 -0.199 0.000 2.428 4538 S HA -0.029 4.440 4.470 -0.001 0.000 0.230 4538 S C 1.987 176.551 174.600 -0.059 0.000 1.014 4538 S CA 0.534 58.674 58.200 -0.100 0.000 0.957 4538 S CB -0.360 62.795 63.200 -0.074 0.000 0.784 4538 S HN 0.226 nan 8.310 nan 0.000 0.499 4539 L N 0.599 121.786 121.223 -0.060 0.000 2.027 4539 L HA 0.010 4.349 4.340 -0.001 0.000 0.206 4539 L C 2.572 179.467 176.870 0.041 0.000 1.074 4539 L CA 1.178 55.955 54.840 -0.106 0.000 0.745 4539 L CB -0.687 41.288 42.059 -0.140 0.000 0.898 4539 L HN 0.305 nan 8.230 nan 0.000 0.433 4540 L N -0.666 120.685 121.223 0.214 0.000 2.093 4540 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 4540 L C 2.517 179.552 176.870 0.275 0.000 1.085 4540 L CA 0.607 55.658 54.840 0.352 0.000 0.755 4540 L CB -0.334 41.995 42.059 0.451 0.000 0.904 4540 L HN 0.221 nan 8.230 nan 0.000 0.435 4541 L N -0.829 120.525 121.223 0.219 0.000 2.141 4541 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 4541 L C 2.544 179.485 176.870 0.118 0.000 1.094 4541 L CA 1.545 56.506 54.840 0.201 0.000 0.763 4541 L CB -0.277 41.889 42.059 0.179 0.000 0.908 4541 L HN 0.086 nan 8.230 nan 0.000 0.437 4542 S N -0.406 115.333 115.700 0.065 0.000 2.383 4542 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 4542 S C 2.103 176.734 174.600 0.051 0.000 1.026 4542 S CA 0.948 59.165 58.200 0.028 0.000 0.981 4542 S CB -0.482 62.699 63.200 -0.031 0.000 0.818 4542 S HN 0.633 nan 8.310 nan 0.000 0.472 4543 A N 1.352 124.230 122.820 0.097 0.000 1.933 4543 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 4543 A C 2.116 179.774 177.584 0.123 0.000 1.175 4543 A CA 1.688 53.818 52.037 0.153 0.000 0.628 4543 A CB -0.653 18.542 19.000 0.325 0.000 0.814 4543 A HN 0.558 nan 8.150 nan 0.000 0.444 4544 Q N -0.336 119.540 119.800 0.127 0.000 1.990 4544 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 4544 Q C 2.025 178.072 176.000 0.078 0.000 0.980 4544 Q CA 1.712 57.576 55.803 0.102 0.000 0.832 4544 Q CB -0.257 28.554 28.738 0.122 0.000 0.897 4544 Q HN 0.672 nan 8.270 nan 0.000 0.427 4545 I N 0.858 121.473 120.570 0.074 0.000 2.194 4545 I HA -0.275 3.895 4.170 -0.001 0.000 0.246 4545 I C 2.213 178.357 176.117 0.044 0.000 1.093 4545 I CA 1.814 63.147 61.300 0.055 0.000 1.355 4545 I CB -0.346 37.683 38.000 0.047 0.000 1.046 4545 I HN 0.428 nan 8.210 nan 0.000 0.413 4546 T N -2.063 112.517 114.554 0.043 0.000 3.144 4546 T HA 0.306 4.656 4.350 -0.001 0.000 0.249 4546 T C 1.352 176.076 174.700 0.039 0.000 1.089 4546 T CA 0.290 62.410 62.100 0.034 0.000 0.989 4546 T CB 0.267 69.151 68.868 0.026 0.000 0.992 4546 T HN 0.563 nan 8.240 nan 0.000 0.540 4547 G N 1.869 110.697 108.800 0.046 0.000 2.176 4547 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 4547 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 4547 G C 0.029 174.957 174.900 0.046 0.000 1.024 4547 G CA 0.242 45.367 45.100 0.041 0.000 0.755 4547 G HN 0.595 nan 8.290 nan 0.000 0.507 4548 M N 0.324 119.964 119.600 0.066 0.000 2.207 4548 M HA 0.316 4.796 4.480 -0.001 0.000 0.311 4548 M C 0.801 177.137 176.300 0.060 0.000 1.127 4548 M CA 0.584 55.931 55.300 0.079 0.000 1.181 4548 M CB 0.394 33.077 32.600 0.139 0.000 1.409 4548 M HN 0.125 nan 8.290 nan 0.000 0.461 4549 T N 2.079 116.659 114.554 0.044 0.000 2.799 4549 T HA 0.523 4.873 4.350 -0.001 0.000 0.286 4549 T C -0.372 174.319 174.700 -0.014 0.000 0.973 4549 T CA -0.822 61.281 62.100 0.006 0.000 1.035 4549 T CB 0.727 69.593 68.868 -0.003 0.000 0.932 4549 T HN 0.533 nan 8.240 nan 0.000 0.469 4550 V N 0.968 120.840 119.914 -0.071 0.000 2.815 4550 V HA 0.863 4.983 4.120 -0.001 0.000 0.314 4550 V C -0.266 175.716 176.094 -0.186 0.000 1.064 4550 V CA -0.748 61.449 62.300 -0.172 0.000 0.952 4550 V CB 2.046 33.723 31.823 -0.245 0.000 1.020 4550 V HN 0.775 nan 8.190 nan 0.000 0.439 4551 T N 4.705 119.126 114.554 -0.222 0.000 2.792 4551 T HA 0.655 5.004 4.350 -0.001 0.000 0.280 4551 T C -0.351 174.201 174.700 -0.247 0.000 0.990 4551 T CA -0.078 61.907 62.100 -0.192 0.000 0.960 4551 T CB 0.983 69.770 68.868 -0.134 0.000 0.939 4551 T HN 0.641 nan 8.240 nan 0.000 0.439 4552 I N 3.473 123.878 120.570 -0.273 0.000 2.336 4552 I HA 0.377 4.546 4.170 -0.001 0.000 0.292 4552 I C 0.173 176.166 176.117 -0.207 0.000 0.991 4552 I CA -0.754 60.346 61.300 -0.333 0.000 1.227 4552 I CB 1.323 38.978 38.000 -0.576 0.000 1.366 4552 I HN 0.320 nan 8.210 nan 0.000 0.466 4553 K N 4.231 124.552 120.400 -0.130 0.000 2.235 4553 K HA 0.660 4.980 4.320 -0.001 0.000 0.266 4553 K C -0.527 176.049 176.600 -0.040 0.000 0.980 4553 K CA -0.470 55.772 56.287 -0.075 0.000 0.849 4553 K CB 2.028 34.499 32.500 -0.048 0.000 1.098 4553 K HN 0.539 nan 8.250 nan 0.000 0.445 4554 T N 0.994 115.522 114.554 -0.043 0.000 2.893 4554 T HA 0.171 4.520 4.350 -0.001 0.000 0.337 4554 T C -0.432 174.250 174.700 -0.030 0.000 1.587 4554 T CA -0.688 61.396 62.100 -0.026 0.000 1.066 4554 T CB 1.043 69.896 68.868 -0.025 0.000 1.414 4554 T HN 0.658 nan 8.240 nan 0.000 0.488 4555 N N 1.197 119.888 118.700 -0.015 0.000 2.415 4555 N HA 0.245 4.985 4.740 -0.001 0.000 0.176 4555 N C 0.897 176.414 175.510 0.012 0.000 1.042 4555 N CA 0.442 53.493 53.050 0.002 0.000 0.902 4555 N CB 0.267 38.763 38.487 0.015 0.000 0.986 4555 N HN 0.606 nan 8.380 nan 0.000 0.447 4556 A N 0.553 123.355 122.820 -0.030 0.000 3.168 4556 A HA 0.185 4.504 4.320 -0.001 0.000 0.260 4556 A C -0.026 177.377 177.584 -0.302 0.000 1.598 4556 A CA -0.353 51.619 52.037 -0.107 0.000 1.285 4556 A CB -0.650 18.267 19.000 -0.138 0.000 1.149 4556 A HN 0.403 nan 8.150 nan 0.000 0.630 4557 c N 3.073 121.612 118.600 -0.101 0.000 2.756 4557 c HA 0.560 5.130 4.570 -0.001 0.000 0.504 4557 c C 0.150 174.229 174.090 -0.018 0.000 1.028 4557 c CA -0.228 56.044 56.329 -0.095 0.000 1.167 4557 c CB -2.583 39.905 42.510 -0.037 0.000 1.444 4557 c HN 0.844 nan 8.230 nan 0.000 0.577 4558 H N 0.529 119.609 119.070 0.018 0.000 3.014 4558 H HA 0.453 5.008 4.556 -0.001 0.000 0.337 4558 H C -0.763 174.589 175.328 0.041 0.000 1.320 4558 H CA -0.954 55.108 56.048 0.024 0.000 1.128 4558 H CB -0.086 29.694 29.762 0.029 0.000 1.862 4558 H HN 0.154 nan 8.280 nan 0.000 0.536 4559 N N 0.424 119.242 118.700 0.197 0.000 2.412 4559 N HA 0.257 4.996 4.740 -0.001 0.000 0.258 4559 N C 1.191 176.842 175.510 0.235 0.000 1.236 4559 N CA 2.011 55.152 53.050 0.151 0.000 0.882 4559 N CB 0.898 39.457 38.487 0.119 0.000 1.066 4559 N HN 1.107 nan 8.380 nan 0.000 0.465 4560 G N 0.782 109.693 108.800 0.185 0.000 2.175 4560 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.244 4560 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.244 4560 G C 0.537 175.625 174.900 0.312 0.000 0.982 4560 G CA 0.073 45.318 45.100 0.241 0.000 0.641 4560 G HN 0.865 nan 8.290 nan 0.000 0.527 4561 G N 0.258 109.086 108.800 0.047 0.000 2.527 4561 G HA2 0.638 4.598 3.960 -0.001 0.000 0.248 4561 G HA3 0.638 4.598 3.960 -0.001 0.000 0.248 4561 G C 0.669 175.559 174.900 -0.016 0.000 1.231 4561 G CA 0.573 45.583 45.100 -0.150 0.000 0.838 4561 G HN 1.203 nan 8.290 nan 0.000 0.570 4562 G N -0.756 107.928 108.800 -0.194 0.000 2.477 4562 G HA2 0.731 4.691 3.960 -0.001 0.000 0.304 4562 G HA3 0.731 4.691 3.960 -0.001 0.000 0.304 4562 G C -0.829 173.902 174.900 -0.282 0.000 1.175 4562 G CA -0.589 44.059 45.100 -0.754 0.000 0.907 4562 G HN 1.008 nan 8.290 nan 0.000 0.509 4563 F N -1.612 118.063 119.950 -0.457 0.000 2.711 4563 F HA 0.692 5.219 4.527 -0.001 0.000 0.313 4563 F C 0.424 176.107 175.800 -0.195 0.000 1.141 4563 F CA -0.585 57.263 58.000 -0.253 0.000 0.941 4563 F CB 1.787 40.668 39.000 -0.198 0.000 1.349 4563 F HN 0.520 nan 8.300 nan 0.000 0.464 4564 S N -2.054 113.633 115.700 -0.021 0.000 2.617 4564 S HA 0.317 4.787 4.470 -0.001 0.000 0.278 4564 S C -0.465 174.194 174.600 0.098 0.000 1.082 4564 S CA -0.287 57.863 58.200 -0.084 0.000 1.228 4564 S CB -0.246 62.897 63.200 -0.095 0.000 1.130 4564 S HN 0.669 nan 8.310 nan 0.000 0.621 4565 E N 1.607 121.899 120.200 0.152 0.000 2.174 4565 E HA 0.623 4.973 4.350 -0.001 0.000 0.282 4565 E C -1.393 175.243 176.600 0.059 0.000 0.992 4565 E CA -0.600 55.850 56.400 0.084 0.000 0.803 4565 E CB 2.047 31.765 29.700 0.030 0.000 1.090 4565 E HN 0.189 nan 8.360 nan 0.000 0.396 4566 V N 4.475 124.373 119.914 -0.026 0.000 2.760 4566 V HA 0.429 4.549 4.120 -0.001 0.000 0.309 4566 V C -0.318 175.579 176.094 -0.329 0.000 1.077 4566 V CA -0.778 61.376 62.300 -0.245 0.000 0.910 4566 V CB 1.829 33.413 31.823 -0.398 0.000 1.008 4566 V HN 0.591 nan 8.190 nan 0.000 0.424 4567 I N 3.577 123.935 120.570 -0.353 0.000 2.412 4567 I HA 0.488 4.658 4.170 -0.001 0.000 0.296 4567 I C -1.162 174.744 176.117 -0.351 0.000 0.987 4567 I CA -0.276 60.885 61.300 -0.231 0.000 1.180 4567 I CB 1.613 39.546 38.000 -0.111 0.000 1.340 4567 I HN 0.468 nan 8.210 nan 0.000 0.455 4568 F N 5.474 125.427 119.950 0.005 0.000 2.325 4568 F HA 0.480 5.007 4.527 -0.001 0.000 0.369 4568 F C 0.583 176.385 175.800 0.002 0.000 1.095 4568 F CA -0.628 57.376 58.000 0.006 0.000 1.082 4568 F CB 0.582 39.590 39.000 0.014 0.000 1.289 4568 F HN 0.322 nan 8.300 nan 0.000 0.462 4569 R N 0.000 120.564 120.500 0.106 0.000 2.786 4569 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 4569 R CA 0.000 56.140 56.100 0.066 0.000 0.921 4569 R CB 0.000 30.313 30.300 0.022 0.000 0.687 4569 R HN 0.000 nan 8.270 nan 0.000 0.535