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 2w5j_1_F DATA FIRST_RESID 2 DATA SEQUENCE NPLIAAASVI AAGLAVGLAS IGPGVGQGTA AGQAVEGIAR QPEAEGKIRG DATA SEQUENCE TLLLSLAFME ALTIYGLVVA LALLFANP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.505 175.510 -0.008 0.000 0.000 2 N CA 0.000 53.046 53.050 -0.006 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 P HA 0.123 nan 4.420 nan 0.000 0.222 3 P C 2.018 179.312 177.300 -0.009 0.000 1.147 3 P CA 2.337 65.432 63.100 -0.008 0.000 0.790 3 P CB -0.665 31.032 31.700 -0.005 0.000 0.780 4 L N -0.690 120.529 121.223 -0.007 0.000 1.994 4 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 4 L C 2.678 179.542 176.870 -0.010 0.000 1.071 4 L CA 2.350 57.185 54.840 -0.008 0.000 0.745 4 L CB -2.221 39.834 42.059 -0.006 0.000 0.892 4 L HN -0.093 nan 8.230 nan 0.000 0.431 5 I N -0.104 120.460 120.570 -0.010 0.000 2.368 5 I HA 0.167 4.336 4.170 -0.001 0.000 0.238 5 I C 2.976 179.085 176.117 -0.014 0.000 1.076 5 I CA 1.310 62.604 61.300 -0.011 0.000 1.397 5 I CB -1.015 36.979 38.000 -0.009 0.000 1.141 5 I HN 0.233 nan 8.210 nan 0.000 0.430 6 A N 0.745 123.557 122.820 -0.014 0.000 2.032 6 A HA -0.155 4.164 4.320 -0.001 0.000 0.221 6 A C 2.379 179.949 177.584 -0.024 0.000 1.165 6 A CA 2.080 54.107 52.037 -0.017 0.000 0.645 6 A CB -1.099 17.893 19.000 -0.014 0.000 0.807 6 A HN 0.438 nan 8.150 nan 0.000 0.453 7 A N -0.067 122.739 122.820 -0.023 0.000 1.822 7 A HA 0.215 4.534 4.320 -0.001 0.000 0.214 7 A C 2.559 180.122 177.584 -0.035 0.000 1.245 7 A CA 2.149 54.168 52.037 -0.031 0.000 0.608 7 A CB -1.523 17.462 19.000 -0.025 0.000 0.896 7 A HN 1.291 nan 8.150 nan 0.000 0.457 8 A N -0.595 122.209 122.820 -0.027 0.000 1.954 8 A HA -0.276 4.043 4.320 -0.001 0.000 0.222 8 A C 2.492 180.059 177.584 -0.027 0.000 1.199 8 A CA 3.038 55.059 52.037 -0.026 0.000 0.657 8 A CB -1.354 17.636 19.000 -0.018 0.000 0.823 8 A HN 0.874 nan 8.150 nan 0.000 0.463 9 S N -0.404 115.281 115.700 -0.025 0.000 2.365 9 S HA -0.217 4.252 4.470 -0.001 0.000 0.221 9 S C 2.088 176.670 174.600 -0.031 0.000 1.037 9 S CA 3.135 61.321 58.200 -0.024 0.000 1.060 9 S CB -1.175 62.013 63.200 -0.020 0.000 0.974 9 S HN 1.290 nan 8.310 nan 0.000 0.427 10 V N 0.720 120.611 119.914 -0.039 0.000 2.453 10 V HA -0.134 3.985 4.120 -0.001 0.000 0.252 10 V C 2.287 178.343 176.094 -0.063 0.000 1.068 10 V CA 1.786 64.055 62.300 -0.052 0.000 1.070 10 V CB -1.068 30.715 31.823 -0.068 0.000 0.664 10 V HN 0.510 nan 8.190 nan 0.000 0.461 11 I N 1.232 121.764 120.570 -0.063 0.000 2.072 11 I HA -0.140 4.030 4.170 -0.001 0.000 0.235 11 I C 2.992 179.084 176.117 -0.043 0.000 1.058 11 I CA 2.046 63.308 61.300 -0.063 0.000 1.320 11 I CB -1.650 36.316 38.000 -0.056 0.000 1.047 11 I HN 0.416 nan 8.210 nan 0.000 0.397 12 A N 1.124 123.925 122.820 -0.031 0.000 1.863 12 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 12 A C 2.530 180.102 177.584 -0.020 0.000 1.233 12 A CA 3.209 55.233 52.037 -0.021 0.000 0.655 12 A CB -1.378 17.612 19.000 -0.016 0.000 0.839 12 A HN 0.510 nan 8.150 nan 0.000 0.454 13 A N -0.949 121.859 122.820 -0.020 0.000 1.958 13 A HA 0.002 4.321 4.320 -0.001 0.000 0.221 13 A C 2.460 180.034 177.584 -0.017 0.000 1.178 13 A CA 2.427 54.454 52.037 -0.016 0.000 0.642 13 A CB -1.618 17.372 19.000 -0.016 0.000 0.816 13 A HN 1.018 nan 8.150 nan 0.000 0.453 14 G N -0.368 108.414 108.800 -0.029 0.000 2.545 14 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.217 14 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.217 14 G C 1.665 176.555 174.900 -0.016 0.000 1.218 14 G CA 2.509 47.590 45.100 -0.032 0.000 0.787 14 G HN 1.247 nan 8.290 nan 0.000 0.571 15 L N 0.295 121.507 121.223 -0.017 0.000 2.275 15 L HA 0.604 4.944 4.340 -0.001 0.000 0.215 15 L C 2.815 179.685 176.870 -0.001 0.000 1.119 15 L CA 2.159 56.995 54.840 -0.007 0.000 0.790 15 L CB -1.566 40.489 42.059 -0.008 0.000 0.919 15 L HN 0.597 nan 8.230 nan 0.000 0.443 16 A N -0.880 121.939 122.820 -0.003 0.000 2.223 16 A HA 0.405 4.725 4.320 -0.001 0.000 0.222 16 A C 1.029 178.617 177.584 0.007 0.000 1.317 16 A CA 0.901 52.938 52.037 0.001 0.000 0.985 16 A CB -0.686 18.314 19.000 -0.000 0.000 0.858 16 A HN 0.760 nan 8.150 nan 0.000 0.496 17 V N -0.467 119.452 119.914 0.009 0.000 2.727 17 V HA 0.293 4.412 4.120 -0.001 0.000 0.336 17 V C 1.192 177.296 176.094 0.017 0.000 1.228 17 V CA 0.447 62.757 62.300 0.017 0.000 1.270 17 V CB 0.552 32.390 31.823 0.024 0.000 1.486 17 V HN 0.492 nan 8.190 nan 0.000 0.638 18 G N -0.289 108.517 108.800 0.011 0.000 3.575 18 G HA2 0.235 4.194 3.960 -0.001 0.000 0.273 18 G HA3 0.235 4.194 3.960 -0.001 0.000 0.273 18 G C 0.865 175.768 174.900 0.006 0.000 1.053 18 G CA 0.013 45.118 45.100 0.009 0.000 0.803 18 G HN 0.482 nan 8.290 nan 0.000 0.528 19 L N 0.070 121.298 121.223 0.007 0.000 2.375 19 L HA 0.154 4.493 4.340 -0.001 0.000 0.215 19 L C 2.946 179.817 176.870 0.002 0.000 1.108 19 L CA 0.759 55.602 54.840 0.005 0.000 0.830 19 L CB -0.200 41.864 42.059 0.008 0.000 0.959 19 L HN 0.230 nan 8.230 nan 0.000 0.457 20 A N 0.270 123.093 122.820 0.005 0.000 2.076 20 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 20 A C 2.576 180.152 177.584 -0.014 0.000 1.160 20 A CA 1.939 53.974 52.037 -0.004 0.000 0.653 20 A CB -0.426 18.578 19.000 0.006 0.000 0.801 20 A HN 0.422 nan 8.150 nan 0.000 0.455 21 S N -0.316 115.379 115.700 -0.008 0.000 2.357 21 S HA -0.064 4.406 4.470 -0.001 0.000 0.221 21 S C 2.075 176.667 174.600 -0.014 0.000 1.031 21 S CA 1.749 59.942 58.200 -0.011 0.000 0.982 21 S CB -0.962 62.235 63.200 -0.005 0.000 0.853 21 S HN 1.041 nan 8.310 nan 0.000 0.458 22 I N 2.027 122.592 120.570 -0.010 0.000 2.053 22 I HA 0.038 4.207 4.170 -0.001 0.000 0.227 22 I C 2.879 178.988 176.117 -0.014 0.000 1.017 22 I CA 2.534 63.829 61.300 -0.009 0.000 1.315 22 I CB -2.300 35.697 38.000 -0.005 0.000 1.036 22 I HN 0.531 nan 8.210 nan 0.000 0.386 23 G N 0.908 109.699 108.800 -0.014 0.000 2.672 23 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 23 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 23 G C 0.244 175.129 174.900 -0.024 0.000 1.238 23 G CA 1.635 46.725 45.100 -0.017 0.000 0.791 23 G HN 0.571 nan 8.290 nan 0.000 0.606 24 P HA -0.077 nan 4.420 nan 0.000 0.213 24 P C 2.216 179.493 177.300 -0.037 0.000 1.170 24 P CA 1.950 65.024 63.100 -0.043 0.000 0.902 24 P CB -0.702 30.965 31.700 -0.055 0.000 0.789 25 G N -0.188 108.594 108.800 -0.030 0.000 2.679 25 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.222 25 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.222 25 G C 1.713 176.598 174.900 -0.024 0.000 1.164 25 G CA 1.566 46.651 45.100 -0.025 0.000 0.769 25 G HN 0.203 nan 8.290 nan 0.000 0.610 26 V N 1.430 121.331 119.914 -0.022 0.000 2.237 26 V HA -0.042 4.078 4.120 -0.001 0.000 0.245 26 V C 3.056 179.135 176.094 -0.025 0.000 1.046 26 V CA 2.289 64.577 62.300 -0.020 0.000 1.007 26 V CB -1.202 30.611 31.823 -0.016 0.000 0.638 26 V HN 0.544 nan 8.190 nan 0.000 0.445 27 G N -1.141 107.641 108.800 -0.029 0.000 2.910 27 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.206 27 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.206 27 G C 1.646 176.518 174.900 -0.046 0.000 1.406 27 G CA 2.433 47.511 45.100 -0.036 0.000 0.816 27 G HN 0.599 nan 8.290 nan 0.000 0.669 28 Q N -0.538 119.225 119.800 -0.061 0.000 2.167 28 Q HA -0.283 4.056 4.340 -0.001 0.000 0.218 28 Q C 3.030 178.998 176.000 -0.053 0.000 1.033 28 Q CA 3.601 59.361 55.803 -0.071 0.000 0.918 28 Q CB -1.861 26.832 28.738 -0.075 0.000 1.019 28 Q HN 1.216 nan 8.270 nan 0.000 0.417 29 G N -0.148 108.627 108.800 -0.041 0.000 2.485 29 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.221 29 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.221 29 G C 1.886 176.768 174.900 -0.029 0.000 1.115 29 G CA 2.810 47.891 45.100 -0.032 0.000 0.751 29 G HN 1.114 nan 8.290 nan 0.000 0.567 30 T N -1.143 113.393 114.554 -0.031 0.000 2.809 30 T HA 0.277 4.626 4.350 -0.001 0.000 0.260 30 T C 2.621 177.302 174.700 -0.031 0.000 1.039 30 T CA 1.678 63.762 62.100 -0.027 0.000 1.141 30 T CB -0.489 68.364 68.868 -0.025 0.000 0.869 30 T HN 0.362 nan 8.240 nan 0.000 0.437 31 A N 2.533 125.329 122.820 -0.041 0.000 1.859 31 A HA 0.131 4.450 4.320 -0.001 0.000 0.217 31 A C 2.907 180.467 177.584 -0.041 0.000 1.198 31 A CA 2.839 54.848 52.037 -0.047 0.000 0.629 31 A CB -1.707 17.252 19.000 -0.069 0.000 0.830 31 A HN 0.920 nan 8.150 nan 0.000 0.446 32 A N -0.737 122.058 122.820 -0.042 0.000 1.859 32 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 32 A C 2.587 180.155 177.584 -0.026 0.000 1.209 32 A CA 2.657 54.674 52.037 -0.034 0.000 0.639 32 A CB -1.736 17.244 19.000 -0.032 0.000 0.835 32 A HN 1.053 nan 8.150 nan 0.000 0.450 33 G N -1.906 106.879 108.800 -0.024 0.000 2.476 33 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 33 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 33 G C 1.715 176.605 174.900 -0.018 0.000 1.164 33 G CA 2.424 47.513 45.100 -0.019 0.000 0.768 33 G HN 0.996 nan 8.290 nan 0.000 0.560 34 Q N -0.116 119.673 119.800 -0.020 0.000 2.291 34 Q HA 0.446 4.785 4.340 -0.001 0.000 0.205 34 Q C 2.695 178.684 176.000 -0.017 0.000 0.970 34 Q CA 1.963 57.756 55.803 -0.017 0.000 0.876 34 Q CB -0.539 28.188 28.738 -0.018 0.000 0.935 34 Q HN 0.753 nan 8.270 nan 0.000 0.455 35 A N -0.372 122.436 122.820 -0.020 0.000 1.878 35 A HA 0.129 4.448 4.320 -0.001 0.000 0.213 35 A C 2.478 180.053 177.584 -0.015 0.000 1.192 35 A CA 1.292 53.318 52.037 -0.019 0.000 0.619 35 A CB -0.581 18.405 19.000 -0.023 0.000 0.837 35 A HN 0.727 nan 8.150 nan 0.000 0.446 36 V N 0.459 120.364 119.914 -0.015 0.000 2.392 36 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 36 V C 2.812 178.900 176.094 -0.011 0.000 1.059 36 V CA 3.153 65.445 62.300 -0.013 0.000 1.051 36 V CB -0.689 31.126 31.823 -0.013 0.000 0.658 36 V HN 0.749 nan 8.190 nan 0.000 0.455 37 E N -0.430 119.763 120.200 -0.011 0.000 2.046 37 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 37 E C 2.238 178.833 176.600 -0.008 0.000 0.982 37 E CA 1.423 57.818 56.400 -0.009 0.000 0.800 37 E CB -1.667 28.028 29.700 -0.009 0.000 0.756 37 E HN 0.726 nan 8.360 nan 0.000 0.449 38 G N 0.960 109.755 108.800 -0.009 0.000 2.513 38 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 38 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 38 G C 1.667 176.563 174.900 -0.007 0.000 1.160 38 G CA 1.407 46.502 45.100 -0.008 0.000 0.767 38 G HN 0.421 nan 8.290 nan 0.000 0.571 39 I N 2.123 122.688 120.570 -0.008 0.000 2.208 39 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 39 I C 3.278 179.392 176.117 -0.006 0.000 1.097 39 I CA 0.764 62.060 61.300 -0.007 0.000 1.363 39 I CB -1.511 36.485 38.000 -0.008 0.000 1.051 39 I HN 0.271 nan 8.210 nan 0.000 0.413 40 A N 0.646 123.463 122.820 -0.006 0.000 1.917 40 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 40 A C 2.585 180.166 177.584 -0.004 0.000 1.182 40 A CA 2.184 54.218 52.037 -0.005 0.000 0.633 40 A CB -0.686 18.311 19.000 -0.006 0.000 0.819 40 A HN 0.376 nan 8.150 nan 0.000 0.448 41 R N -1.016 119.481 120.500 -0.005 0.000 2.064 41 R HA -0.073 4.267 4.340 -0.001 0.000 0.228 41 R C 0.121 176.419 176.300 -0.003 0.000 1.144 41 R CA 1.521 57.618 56.100 -0.004 0.000 0.932 41 R CB -0.117 30.180 30.300 -0.004 0.000 0.833 41 R HN 0.487 nan 8.270 nan 0.000 0.429 42 Q N -0.337 119.461 119.800 -0.003 0.000 2.571 42 Q HA 0.221 4.560 4.340 -0.001 0.000 0.243 42 Q C -2.144 173.855 176.000 -0.003 0.000 1.055 42 Q CA -1.604 54.197 55.803 -0.003 0.000 0.815 42 Q CB 1.976 30.712 28.738 -0.003 0.000 1.151 42 Q HN 0.205 nan 8.270 nan 0.000 0.519 43 P HA -0.119 nan 4.420 nan 0.000 0.226 43 P C 0.831 178.129 177.300 -0.003 0.000 1.153 43 P CA 1.098 64.196 63.100 -0.003 0.000 0.777 43 P CB 0.420 32.118 31.700 -0.003 0.000 0.794 44 E N -0.278 119.921 120.200 -0.002 0.000 2.481 44 E HA 0.172 4.521 4.350 -0.001 0.000 0.195 44 E C 1.868 178.467 176.600 -0.002 0.000 1.047 44 E CA 0.901 57.300 56.400 -0.002 0.000 0.867 44 E CB -1.134 28.565 29.700 -0.001 0.000 0.858 44 E HN 0.289 nan 8.360 nan 0.000 0.513 45 A N 0.290 123.109 122.820 -0.002 0.000 2.195 45 A HA 0.199 4.518 4.320 -0.001 0.000 0.210 45 A C 1.264 178.846 177.584 -0.003 0.000 1.165 45 A CA 0.404 52.439 52.037 -0.002 0.000 0.806 45 A CB -0.041 18.957 19.000 -0.002 0.000 0.847 45 A HN 0.501 nan 8.150 nan 0.000 0.482 46 E N -0.630 119.568 120.200 -0.004 0.000 2.492 46 E HA 0.199 4.548 4.350 -0.001 0.000 0.266 46 E C 1.386 177.984 176.600 -0.004 0.000 1.047 46 E CA 0.934 57.331 56.400 -0.004 0.000 0.968 46 E CB 0.096 29.794 29.700 -0.004 0.000 0.960 46 E HN 0.636 nan 8.360 nan 0.000 0.452 47 G N 2.970 111.767 108.800 -0.005 0.000 4.526 47 G HA2 -0.512 3.448 3.960 -0.001 0.000 0.217 47 G HA3 -0.512 3.448 3.960 -0.001 0.000 0.217 47 G C 1.333 176.231 174.900 -0.003 0.000 1.428 47 G CA 1.455 46.553 45.100 -0.003 0.000 0.928 47 G HN 0.818 nan 8.290 nan 0.000 0.639 48 K N 0.099 120.497 120.400 -0.002 0.000 2.228 48 K HA 0.259 4.579 4.320 -0.001 0.000 0.205 48 K C 3.483 180.081 176.600 -0.003 0.000 1.045 48 K CA 3.721 60.007 56.287 -0.001 0.000 0.931 48 K CB -1.267 31.232 32.500 -0.000 0.000 0.727 48 K HN 2.066 nan 8.250 nan 0.000 0.458 49 I N 0.866 121.433 120.570 -0.006 0.000 2.201 49 I HA 0.010 4.179 4.170 -0.001 0.000 0.233 49 I C 2.585 178.694 176.117 -0.013 0.000 1.067 49 I CA 1.706 63.000 61.300 -0.010 0.000 1.354 49 I CB -1.145 36.848 38.000 -0.011 0.000 1.108 49 I HN 0.478 nan 8.210 nan 0.000 0.411 50 R N 0.718 121.210 120.500 -0.012 0.000 2.134 50 R HA -0.220 4.120 4.340 -0.001 0.000 0.248 50 R C 2.492 178.783 176.300 -0.015 0.000 1.143 50 R CA 1.772 57.863 56.100 -0.015 0.000 0.957 50 R CB -1.169 29.124 30.300 -0.011 0.000 0.867 50 R HN 0.744 nan 8.270 nan 0.000 0.441 51 G N -0.278 108.517 108.800 -0.007 0.000 2.550 51 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.222 51 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.222 51 G C 1.229 176.127 174.900 -0.004 0.000 1.113 51 G CA 1.758 46.857 45.100 -0.002 0.000 0.748 51 G HN 0.375 nan 8.290 nan 0.000 0.585 52 T N 0.426 114.972 114.554 -0.012 0.000 2.953 52 T HA 0.093 4.442 4.350 -0.001 0.000 0.247 52 T C 2.261 176.930 174.700 -0.052 0.000 1.029 52 T CA 0.604 62.691 62.100 -0.021 0.000 1.144 52 T CB -0.246 68.611 68.868 -0.017 0.000 0.870 52 T HN 0.211 nan 8.240 nan 0.000 0.446 53 L N 1.345 122.538 121.223 -0.049 0.000 1.976 53 L HA -0.192 4.147 4.340 -0.001 0.000 0.223 53 L C 2.284 179.104 176.870 -0.083 0.000 1.081 53 L CA 1.818 56.619 54.840 -0.065 0.000 0.784 53 L CB -0.608 41.424 42.059 -0.046 0.000 0.896 53 L HN 0.202 nan 8.230 nan 0.000 0.438 54 L N -0.816 120.373 121.223 -0.057 0.000 1.990 54 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 54 L C 2.654 179.481 176.870 -0.071 0.000 1.072 54 L CA 1.605 56.414 54.840 -0.052 0.000 0.755 54 L CB -0.913 41.132 42.059 -0.023 0.000 0.889 54 L HN 0.479 nan 8.230 nan 0.000 0.432 55 L N -0.474 120.719 121.223 -0.051 0.000 1.997 55 L HA -0.277 4.062 4.340 -0.001 0.000 0.216 55 L C 2.529 179.254 176.870 -0.241 0.000 1.074 55 L CA 2.324 57.144 54.840 -0.034 0.000 0.763 55 L CB -0.675 41.394 42.059 0.017 0.000 0.890 55 L HN 0.178 nan 8.230 nan 0.000 0.434 56 S N -0.342 115.167 115.700 -0.318 0.000 2.336 56 S HA -0.149 4.320 4.470 -0.001 0.000 0.214 56 S C 1.837 176.123 174.600 -0.524 0.000 1.032 56 S CA 1.328 59.188 58.200 -0.566 0.000 1.001 56 S CB -0.797 62.221 63.200 -0.304 0.000 0.953 56 S HN 0.379 nan 8.310 nan 0.000 0.430 57 L N 1.917 122.978 121.223 -0.271 0.000 2.198 57 L HA -0.284 4.055 4.340 -0.001 0.000 0.218 57 L C 2.397 179.172 176.870 -0.158 0.000 1.084 57 L CA 1.652 56.385 54.840 -0.178 0.000 0.779 57 L CB -1.233 40.762 42.059 -0.107 0.000 0.890 57 L HN 0.358 nan 8.230 nan 0.000 0.439 58 A N 0.312 123.033 122.820 -0.165 0.000 1.836 58 A HA -0.230 4.089 4.320 -0.001 0.000 0.215 58 A C 1.662 179.230 177.584 -0.028 0.000 1.214 58 A CA 2.024 54.033 52.037 -0.045 0.000 0.636 58 A CB -1.214 17.829 19.000 0.072 0.000 0.847 58 A HN 0.485 nan 8.150 nan 0.000 0.451 59 F N -1.601 118.335 119.950 -0.023 0.000 2.696 59 F HA 0.537 5.063 4.527 -0.000 0.000 0.296 59 F C 1.938 177.691 175.800 -0.078 0.000 1.181 59 F CA 0.430 58.403 58.000 -0.045 0.000 1.411 59 F CB -0.975 38.016 39.000 -0.015 0.000 1.014 59 F HN 0.252 nan 8.300 nan 0.000 0.512 60 M N -0.169 119.345 119.600 -0.143 0.000 2.171 60 M HA 0.026 4.505 4.480 -0.001 0.000 0.260 60 M C 2.174 178.420 176.300 -0.090 0.000 1.087 60 M CA 1.701 56.936 55.300 -0.108 0.000 1.154 60 M CB -1.080 31.444 32.600 -0.126 0.000 1.331 60 M HN 0.213 nan 8.290 nan 0.000 0.431 61 E N 0.829 120.986 120.200 -0.072 0.000 2.331 61 E HA -0.088 4.261 4.350 -0.001 0.000 0.199 61 E C 2.244 178.808 176.600 -0.061 0.000 1.008 61 E CA 1.323 57.691 56.400 -0.053 0.000 0.843 61 E CB -0.395 29.289 29.700 -0.027 0.000 0.761 61 E HN 0.766 nan 8.360 nan 0.000 0.507 62 A N 1.225 124.007 122.820 -0.064 0.000 1.841 62 A HA -0.174 4.145 4.320 -0.001 0.000 0.214 62 A C 2.009 179.252 177.584 -0.569 0.000 1.195 62 A CA 1.440 53.413 52.037 -0.108 0.000 0.611 62 A CB -0.560 18.461 19.000 0.035 0.000 0.835 62 A HN 0.264 nan 8.150 nan 0.000 0.443 63 L N -0.118 120.627 121.223 -0.796 0.000 2.675 63 L HA 0.120 4.460 4.340 -0.001 0.000 0.238 63 L C 1.649 178.263 176.870 -0.426 0.000 1.155 63 L CA 1.750 55.901 54.840 -1.147 0.000 0.881 63 L CB -1.949 39.706 42.059 -0.674 0.000 1.008 63 L HN 0.420 nan 8.230 nan 0.000 0.443 64 T N -2.390 112.021 114.554 -0.238 0.000 3.033 64 T HA 0.090 4.439 4.350 -0.001 0.000 0.248 64 T C 1.797 176.491 174.700 -0.010 0.000 1.040 64 T CA 0.776 62.826 62.100 -0.084 0.000 1.133 64 T CB -0.574 68.262 68.868 -0.053 0.000 0.895 64 T HN 0.497 nan 8.240 nan 0.000 0.465 65 I N -1.789 118.785 120.570 0.007 0.000 2.439 65 I HA -0.018 4.152 4.170 -0.001 0.000 0.251 65 I C 2.275 178.521 176.117 0.214 0.000 1.139 65 I CA 0.914 62.276 61.300 0.102 0.000 1.438 65 I CB -0.894 37.175 38.000 0.115 0.000 1.085 65 I HN -0.048 nan 8.210 nan 0.000 0.427 66 Y N 2.638 122.954 120.300 0.027 0.000 2.132 66 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 66 Y C 2.773 178.685 175.900 0.020 0.000 1.193 66 Y CA 1.164 59.278 58.100 0.023 0.000 1.157 66 Y CB -1.642 36.831 38.460 0.022 0.000 0.966 66 Y HN 0.309 nan 8.280 nan 0.000 0.511 67 G N -0.657 108.262 108.800 0.198 0.000 2.424 67 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.214 67 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.214 67 G C 1.709 176.660 174.900 0.086 0.000 1.202 67 G CA 0.726 45.892 45.100 0.110 0.000 0.793 67 G HN 0.356 nan 8.290 nan 0.000 0.534 68 L N 0.911 122.183 121.223 0.081 0.000 2.137 68 L HA -0.099 4.240 4.340 -0.001 0.000 0.213 68 L C 2.799 179.715 176.870 0.078 0.000 1.085 68 L CA 1.395 56.277 54.840 0.071 0.000 0.760 68 L CB -0.569 41.529 42.059 0.065 0.000 0.893 68 L HN 0.089 nan 8.230 nan 0.000 0.434 69 V N -1.302 118.665 119.914 0.089 0.000 2.237 69 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 69 V C 2.352 178.481 176.094 0.059 0.000 1.046 69 V CA 1.806 64.150 62.300 0.074 0.000 1.007 69 V CB -0.197 31.667 31.823 0.069 0.000 0.638 69 V HN 0.326 nan 8.190 nan 0.000 0.445 70 V N 0.123 120.070 119.914 0.055 0.000 2.970 70 V HA -0.094 4.025 4.120 -0.001 0.000 0.260 70 V C 2.449 178.561 176.094 0.030 0.000 1.100 70 V CA 1.259 63.581 62.300 0.036 0.000 1.122 70 V CB -0.872 30.971 31.823 0.034 0.000 0.721 70 V HN 0.535 nan 8.190 nan 0.000 0.483 71 A N 0.450 123.294 122.820 0.040 0.000 1.873 71 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 71 A C 2.129 179.725 177.584 0.021 0.000 1.186 71 A CA 1.635 53.688 52.037 0.026 0.000 0.616 71 A CB -0.353 18.670 19.000 0.038 0.000 0.823 71 A HN 0.506 nan 8.150 nan 0.000 0.442 72 L N -1.172 120.089 121.223 0.062 0.000 2.270 72 L HA 0.047 4.387 4.340 -0.001 0.000 0.210 72 L C 2.870 179.797 176.870 0.096 0.000 1.104 72 L CA 0.679 55.589 54.840 0.116 0.000 0.804 72 L CB -0.418 41.754 42.059 0.189 0.000 0.937 72 L HN 0.378 nan 8.230 nan 0.000 0.450 73 A N 0.525 123.383 122.820 0.063 0.000 2.015 73 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 73 A C 2.402 179.997 177.584 0.017 0.000 1.163 73 A CA 1.799 53.865 52.037 0.047 0.000 0.646 73 A CB -0.870 18.150 19.000 0.033 0.000 0.806 73 A HN 0.294 nan 8.150 nan 0.000 0.448 74 L N -1.665 119.553 121.223 -0.008 0.000 2.209 74 L HA 0.333 4.672 4.340 -0.001 0.000 0.207 74 L C 2.465 179.282 176.870 -0.088 0.000 1.094 74 L CA 1.885 56.704 54.840 -0.036 0.000 0.790 74 L CB -1.356 40.682 42.059 -0.035 0.000 0.932 74 L HN 0.471 nan 8.230 nan 0.000 0.447 75 L N -1.605 119.531 121.223 -0.146 0.000 2.062 75 L HA 0.177 4.517 4.340 -0.001 0.000 0.202 75 L C 2.018 178.611 176.870 -0.462 0.000 1.079 75 L CA 2.156 56.766 54.840 -0.383 0.000 0.755 75 L CB -0.447 41.288 42.059 -0.540 0.000 0.913 75 L HN 0.331 nan 8.230 nan 0.000 0.445 76 F N -1.033 118.920 119.950 0.005 0.000 2.678 76 F HA 0.429 4.955 4.527 -0.001 0.000 0.305 76 F C 1.590 177.392 175.800 0.003 0.000 1.090 76 F CA 0.352 58.355 58.000 0.004 0.000 1.272 76 F CB -0.271 38.732 39.000 0.005 0.000 1.060 76 F HN 0.140 nan 8.300 nan 0.000 0.576 77 A N -0.465 122.428 122.820 0.121 0.000 2.545 77 A HA 0.295 4.614 4.320 -0.001 0.000 0.263 77 A C 0.902 178.506 177.584 0.033 0.000 1.202 77 A CA 0.236 52.318 52.037 0.075 0.000 0.959 77 A CB -1.502 17.538 19.000 0.066 0.000 1.124 77 A HN 0.208 nan 8.150 nan 0.000 0.543 78 N N 2.098 120.804 118.700 0.010 0.000 2.293 78 N HA 0.389 5.129 4.740 -0.001 0.000 0.253 78 N C -1.646 173.864 175.510 0.000 0.000 1.248 78 N CA 0.415 53.459 53.050 -0.010 0.000 0.845 78 N CB -0.531 37.935 38.487 -0.036 0.000 1.073 78 N HN 0.447 nan 8.380 nan 0.000 0.464 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726