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_J 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 0.112 nan 4.420 nan 0.000 0.222 3 P C 2.012 179.306 177.300 -0.009 0.000 1.147 3 P CA 2.372 65.467 63.100 -0.008 0.000 0.790 3 P CB -0.682 31.015 31.700 -0.005 0.000 0.780 4 L N -0.718 120.500 121.223 -0.008 0.000 1.994 4 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 4 L C 2.684 179.548 176.870 -0.010 0.000 1.071 4 L CA 2.335 57.170 54.840 -0.008 0.000 0.745 4 L CB -2.222 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 -0.028 120.536 120.570 -0.010 0.000 2.368 5 I HA 0.156 4.326 4.170 -0.001 0.000 0.238 5 I C 2.976 179.084 176.117 -0.015 0.000 1.076 5 I CA 1.316 62.609 61.300 -0.011 0.000 1.397 5 I CB -1.018 36.976 38.000 -0.009 0.000 1.141 5 I HN 0.233 nan 8.210 nan 0.000 0.430 6 A N 0.728 123.540 122.820 -0.014 0.000 2.032 6 A HA -0.143 4.176 4.320 -0.001 0.000 0.221 6 A C 2.380 179.949 177.584 -0.024 0.000 1.165 6 A CA 2.052 54.078 52.037 -0.017 0.000 0.645 6 A CB -1.077 17.914 19.000 -0.014 0.000 0.807 6 A HN 0.437 nan 8.150 nan 0.000 0.453 7 A N -0.068 122.738 122.820 -0.024 0.000 1.822 7 A HA 0.229 4.548 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 2.094 54.112 52.037 -0.031 0.000 0.608 7 A CB -1.517 17.468 19.000 -0.025 0.000 0.896 7 A HN 1.269 nan 8.150 nan 0.000 0.457 8 A N -0.551 122.252 122.820 -0.027 0.000 1.954 8 A HA -0.281 4.038 4.320 -0.001 0.000 0.222 8 A C 2.497 180.065 177.584 -0.028 0.000 1.199 8 A CA 3.074 55.095 52.037 -0.026 0.000 0.657 8 A CB -1.388 17.602 19.000 -0.018 0.000 0.823 8 A HN 0.881 nan 8.150 nan 0.000 0.463 9 S N -0.429 115.257 115.700 -0.025 0.000 2.377 9 S HA -0.231 4.238 4.470 -0.001 0.000 0.224 9 S C 2.089 176.670 174.600 -0.031 0.000 1.042 9 S CA 3.260 61.446 58.200 -0.024 0.000 1.086 9 S CB -1.200 61.988 63.200 -0.020 0.000 0.995 9 S HN 1.306 nan 8.310 nan 0.000 0.428 10 V N 0.727 120.618 119.914 -0.039 0.000 2.380 10 V HA -0.139 3.980 4.120 -0.001 0.000 0.251 10 V C 2.297 178.353 176.094 -0.063 0.000 1.063 10 V CA 1.840 64.109 62.300 -0.052 0.000 1.055 10 V CB -1.068 30.714 31.823 -0.068 0.000 0.657 10 V HN 0.518 nan 8.190 nan 0.000 0.455 11 I N 1.221 121.754 120.570 -0.063 0.000 2.072 11 I HA -0.142 4.027 4.170 -0.001 0.000 0.235 11 I C 2.991 179.083 176.117 -0.042 0.000 1.058 11 I CA 2.049 63.311 61.300 -0.063 0.000 1.320 11 I CB -1.652 36.314 38.000 -0.056 0.000 1.047 11 I HN 0.421 nan 8.210 nan 0.000 0.397 12 A N 1.135 123.937 122.820 -0.031 0.000 1.863 12 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 12 A C 2.530 180.102 177.584 -0.019 0.000 1.233 12 A CA 3.159 55.184 52.037 -0.021 0.000 0.655 12 A CB -1.376 17.614 19.000 -0.016 0.000 0.839 12 A HN 0.500 nan 8.150 nan 0.000 0.454 13 A N -0.935 121.874 122.820 -0.020 0.000 1.997 13 A HA 0.006 4.326 4.320 -0.001 0.000 0.221 13 A C 2.440 180.014 177.584 -0.017 0.000 1.172 13 A CA 2.397 54.424 52.037 -0.015 0.000 0.645 13 A CB -1.606 17.385 19.000 -0.016 0.000 0.813 13 A HN 1.007 nan 8.150 nan 0.000 0.454 14 G N -0.349 108.434 108.800 -0.028 0.000 2.587 14 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.217 14 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.217 14 G C 1.660 176.551 174.900 -0.015 0.000 1.240 14 G CA 2.488 47.570 45.100 -0.031 0.000 0.794 14 G HN 1.245 nan 8.290 nan 0.000 0.580 15 L N 0.299 121.512 121.223 -0.016 0.000 2.362 15 L HA 0.605 4.945 4.340 -0.001 0.000 0.219 15 L C 2.809 179.678 176.870 -0.001 0.000 1.134 15 L CA 2.151 56.987 54.840 -0.006 0.000 0.807 15 L CB -1.571 40.484 42.059 -0.008 0.000 0.927 15 L HN 0.601 nan 8.230 nan 0.000 0.447 16 A N -0.872 121.947 122.820 -0.002 0.000 2.223 16 A HA 0.407 4.726 4.320 -0.001 0.000 0.222 16 A C 1.015 178.603 177.584 0.007 0.000 1.317 16 A CA 0.902 52.940 52.037 0.001 0.000 0.985 16 A CB -0.682 18.318 19.000 -0.000 0.000 0.858 16 A HN 0.767 nan 8.150 nan 0.000 0.496 17 V N -0.462 119.458 119.914 0.009 0.000 2.727 17 V HA 0.301 4.421 4.120 -0.001 0.000 0.336 17 V C 1.152 177.256 176.094 0.017 0.000 1.228 17 V CA 0.432 62.742 62.300 0.017 0.000 1.270 17 V CB 0.572 32.409 31.823 0.024 0.000 1.486 17 V HN 0.487 nan 8.190 nan 0.000 0.638 18 G N -0.247 108.560 108.800 0.011 0.000 3.774 18 G HA2 0.254 4.213 3.960 -0.001 0.000 0.287 18 G HA3 0.254 4.213 3.960 -0.001 0.000 0.287 18 G C 0.825 175.729 174.900 0.006 0.000 1.030 18 G CA 0.013 45.118 45.100 0.009 0.000 0.824 18 G HN 0.481 nan 8.290 nan 0.000 0.518 19 L N -0.002 121.225 121.223 0.007 0.000 2.416 19 L HA 0.162 4.502 4.340 -0.001 0.000 0.216 19 L C 2.932 179.803 176.870 0.002 0.000 1.098 19 L CA 0.757 55.600 54.840 0.005 0.000 0.840 19 L CB -0.185 41.879 42.059 0.008 0.000 0.981 19 L HN 0.230 nan 8.230 nan 0.000 0.462 20 A N 0.331 123.154 122.820 0.006 0.000 2.076 20 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 20 A C 2.575 180.150 177.584 -0.013 0.000 1.160 20 A CA 1.962 53.997 52.037 -0.003 0.000 0.653 20 A CB -0.435 18.569 19.000 0.007 0.000 0.801 20 A HN 0.427 nan 8.150 nan 0.000 0.455 21 S N -0.319 115.377 115.700 -0.007 0.000 2.357 21 S HA -0.059 4.410 4.470 -0.001 0.000 0.221 21 S C 2.067 176.659 174.600 -0.013 0.000 1.031 21 S CA 1.725 59.919 58.200 -0.010 0.000 0.982 21 S CB -0.969 62.228 63.200 -0.004 0.000 0.853 21 S HN 1.044 nan 8.310 nan 0.000 0.458 22 I N 2.054 122.618 120.570 -0.009 0.000 2.053 22 I HA 0.050 4.220 4.170 -0.001 0.000 0.227 22 I C 2.884 178.993 176.117 -0.013 0.000 1.017 22 I CA 2.507 63.802 61.300 -0.009 0.000 1.315 22 I CB -2.298 35.699 38.000 -0.005 0.000 1.036 22 I HN 0.530 nan 8.210 nan 0.000 0.386 23 G N 0.903 109.695 108.800 -0.014 0.000 2.672 23 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 23 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 23 G C 0.248 175.134 174.900 -0.024 0.000 1.238 23 G CA 1.647 46.738 45.100 -0.016 0.000 0.791 23 G HN 0.571 nan 8.290 nan 0.000 0.606 24 P HA -0.092 nan 4.420 nan 0.000 0.213 24 P C 2.209 179.487 177.300 -0.036 0.000 1.170 24 P CA 1.991 65.066 63.100 -0.042 0.000 0.902 24 P CB -0.714 30.954 31.700 -0.054 0.000 0.789 25 G N -0.256 108.527 108.800 -0.029 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 1.708 176.595 174.900 -0.023 0.000 1.164 25 G CA 1.569 46.655 45.100 -0.024 0.000 0.769 25 G HN 0.208 nan 8.290 nan 0.000 0.610 26 V N 1.409 121.310 119.914 -0.021 0.000 2.261 26 V HA -0.035 4.084 4.120 -0.001 0.000 0.246 26 V C 3.051 179.130 176.094 -0.024 0.000 1.047 26 V CA 2.245 64.534 62.300 -0.019 0.000 1.015 26 V CB -1.177 30.636 31.823 -0.016 0.000 0.642 26 V HN 0.540 nan 8.190 nan 0.000 0.446 27 G N -1.093 107.689 108.800 -0.029 0.000 2.910 27 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.206 27 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.206 27 G C 1.649 176.521 174.900 -0.045 0.000 1.406 27 G CA 2.368 47.447 45.100 -0.036 0.000 0.816 27 G HN 0.583 nan 8.290 nan 0.000 0.669 28 Q N -0.514 119.250 119.800 -0.060 0.000 2.167 28 Q HA -0.279 4.060 4.340 -0.001 0.000 0.218 28 Q C 3.016 178.985 176.000 -0.052 0.000 1.033 28 Q CA 3.582 59.343 55.803 -0.070 0.000 0.918 28 Q CB -1.861 26.832 28.738 -0.075 0.000 1.019 28 Q HN 1.197 nan 8.270 nan 0.000 0.417 29 G N -0.167 108.609 108.800 -0.041 0.000 2.485 29 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.221 29 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.221 29 G C 1.874 176.756 174.900 -0.029 0.000 1.115 29 G CA 2.763 47.844 45.100 -0.031 0.000 0.751 29 G HN 1.102 nan 8.290 nan 0.000 0.567 30 T N -1.226 113.310 114.554 -0.030 0.000 2.809 30 T HA 0.288 4.638 4.350 -0.001 0.000 0.260 30 T C 2.621 177.303 174.700 -0.031 0.000 1.039 30 T CA 1.643 63.727 62.100 -0.027 0.000 1.141 30 T CB -0.475 68.379 68.868 -0.025 0.000 0.869 30 T HN 0.351 nan 8.240 nan 0.000 0.437 31 A N 2.529 125.325 122.820 -0.040 0.000 1.859 31 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 31 A C 2.905 180.465 177.584 -0.041 0.000 1.198 31 A CA 2.834 54.844 52.037 -0.046 0.000 0.629 31 A CB -1.706 17.253 19.000 -0.068 0.000 0.830 31 A HN 0.919 nan 8.150 nan 0.000 0.446 32 A N -0.736 122.059 122.820 -0.041 0.000 1.859 32 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 32 A C 2.588 180.156 177.584 -0.026 0.000 1.209 32 A CA 2.663 54.680 52.037 -0.034 0.000 0.639 32 A CB -1.740 17.241 19.000 -0.032 0.000 0.835 32 A HN 1.051 nan 8.150 nan 0.000 0.450 33 G N -1.882 106.903 108.800 -0.024 0.000 2.529 33 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 33 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 33 G C 1.724 176.613 174.900 -0.018 0.000 1.177 33 G CA 2.501 47.589 45.100 -0.019 0.000 0.773 33 G HN 1.002 nan 8.290 nan 0.000 0.573 34 Q N -0.121 119.667 119.800 -0.020 0.000 2.291 34 Q HA 0.435 4.775 4.340 -0.001 0.000 0.205 34 Q C 2.692 178.682 176.000 -0.017 0.000 0.970 34 Q CA 2.009 57.802 55.803 -0.017 0.000 0.876 34 Q CB -0.543 28.184 28.738 -0.018 0.000 0.935 34 Q HN 0.767 nan 8.270 nan 0.000 0.455 35 A N -0.379 122.429 122.820 -0.020 0.000 1.878 35 A HA 0.126 4.446 4.320 -0.001 0.000 0.213 35 A C 2.475 180.050 177.584 -0.015 0.000 1.192 35 A CA 1.285 53.311 52.037 -0.019 0.000 0.619 35 A CB -0.606 18.381 19.000 -0.023 0.000 0.837 35 A HN 0.740 nan 8.150 nan 0.000 0.446 36 V N 0.483 120.388 119.914 -0.016 0.000 2.392 36 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 36 V C 2.807 178.894 176.094 -0.011 0.000 1.059 36 V CA 3.176 65.468 62.300 -0.013 0.000 1.051 36 V CB -0.708 31.107 31.823 -0.013 0.000 0.658 36 V HN 0.751 nan 8.190 nan 0.000 0.455 37 E N -0.444 119.749 120.200 -0.011 0.000 2.046 37 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 37 E C 2.239 178.834 176.600 -0.008 0.000 0.982 37 E CA 1.414 57.809 56.400 -0.009 0.000 0.800 37 E CB -1.661 28.034 29.700 -0.009 0.000 0.756 37 E HN 0.726 nan 8.360 nan 0.000 0.449 38 G N 0.937 109.732 108.800 -0.009 0.000 2.513 38 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 38 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 38 G C 1.666 176.561 174.900 -0.007 0.000 1.160 38 G CA 1.381 46.476 45.100 -0.008 0.000 0.767 38 G HN 0.420 nan 8.290 nan 0.000 0.571 39 I N 2.097 122.662 120.570 -0.008 0.000 2.286 39 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 39 I C 3.272 179.385 176.117 -0.006 0.000 1.115 39 I CA 0.760 62.056 61.300 -0.007 0.000 1.392 39 I CB -1.497 36.498 38.000 -0.008 0.000 1.065 39 I HN 0.269 nan 8.210 nan 0.000 0.418 40 A N 0.661 123.477 122.820 -0.006 0.000 1.917 40 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 40 A C 2.584 180.165 177.584 -0.005 0.000 1.182 40 A CA 2.155 54.189 52.037 -0.005 0.000 0.633 40 A CB -0.676 18.321 19.000 -0.006 0.000 0.819 40 A HN 0.371 nan 8.150 nan 0.000 0.448 41 R N -1.023 119.475 120.500 -0.005 0.000 2.064 41 R HA -0.069 4.271 4.340 -0.001 0.000 0.228 41 R C 0.118 176.416 176.300 -0.003 0.000 1.144 41 R CA 1.503 57.601 56.100 -0.004 0.000 0.932 41 R CB -0.114 30.183 30.300 -0.004 0.000 0.833 41 R HN 0.485 nan 8.270 nan 0.000 0.429 42 Q N -0.342 119.456 119.800 -0.004 0.000 2.571 42 Q HA 0.221 4.560 4.340 -0.001 0.000 0.243 42 Q C -2.142 173.856 176.000 -0.003 0.000 1.055 42 Q CA -1.606 54.196 55.803 -0.003 0.000 0.815 42 Q CB 1.983 30.720 28.738 -0.003 0.000 1.151 42 Q HN 0.201 nan 8.270 nan 0.000 0.519 43 P HA -0.117 nan 4.420 nan 0.000 0.226 43 P C 0.833 178.132 177.300 -0.003 0.000 1.153 43 P CA 1.093 64.191 63.100 -0.003 0.000 0.777 43 P CB 0.427 32.125 31.700 -0.003 0.000 0.794 44 E N -0.271 119.928 120.200 -0.002 0.000 2.481 44 E HA 0.166 4.515 4.350 -0.001 0.000 0.195 44 E C 1.859 178.458 176.600 -0.002 0.000 1.047 44 E CA 0.912 57.311 56.400 -0.002 0.000 0.867 44 E CB -1.146 28.553 29.700 -0.001 0.000 0.858 44 E HN 0.289 nan 8.360 nan 0.000 0.513 45 A N 0.273 123.092 122.820 -0.002 0.000 2.238 45 A HA 0.204 4.523 4.320 -0.001 0.000 0.210 45 A C 1.251 178.833 177.584 -0.003 0.000 1.179 45 A CA 0.386 52.422 52.037 -0.002 0.000 0.827 45 A CB -0.034 18.964 19.000 -0.003 0.000 0.856 45 A HN 0.499 nan 8.150 nan 0.000 0.488 46 E N -0.609 119.589 120.200 -0.004 0.000 2.508 46 E HA 0.210 4.560 4.350 -0.001 0.000 0.266 46 E C 1.383 177.980 176.600 -0.004 0.000 1.010 46 E CA 0.923 57.320 56.400 -0.005 0.000 0.955 46 E CB 0.106 29.803 29.700 -0.004 0.000 0.946 46 E HN 0.627 nan 8.360 nan 0.000 0.454 47 G N 2.992 111.789 108.800 -0.005 0.000 4.526 47 G HA2 -0.510 3.450 3.960 -0.001 0.000 0.217 47 G HA3 -0.510 3.450 3.960 -0.001 0.000 0.217 47 G C 1.331 176.229 174.900 -0.003 0.000 1.428 47 G CA 1.428 46.526 45.100 -0.004 0.000 0.928 47 G HN 0.812 nan 8.290 nan 0.000 0.639 48 K N 0.118 120.517 120.400 -0.002 0.000 2.228 48 K HA 0.268 4.587 4.320 -0.001 0.000 0.205 48 K C 3.476 180.074 176.600 -0.004 0.000 1.045 48 K CA 3.700 59.986 56.287 -0.001 0.000 0.931 48 K CB -1.265 31.234 32.500 -0.001 0.000 0.727 48 K HN 2.065 nan 8.250 nan 0.000 0.458 49 I N 0.877 121.443 120.570 -0.006 0.000 2.201 49 I HA 0.009 4.178 4.170 -0.001 0.000 0.233 49 I C 2.578 178.687 176.117 -0.013 0.000 1.067 49 I CA 1.703 62.998 61.300 -0.010 0.000 1.354 49 I CB -1.163 36.830 38.000 -0.011 0.000 1.108 49 I HN 0.475 nan 8.210 nan 0.000 0.411 50 R N 0.711 121.203 120.500 -0.013 0.000 2.159 50 R HA -0.223 4.116 4.340 -0.001 0.000 0.252 50 R C 2.483 178.773 176.300 -0.015 0.000 1.144 50 R CA 1.769 57.860 56.100 -0.016 0.000 0.961 50 R CB -1.171 29.122 30.300 -0.012 0.000 0.877 50 R HN 0.753 nan 8.270 nan 0.000 0.444 51 G N -0.267 108.528 108.800 -0.008 0.000 2.545 51 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.222 51 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.222 51 G C 1.237 176.133 174.900 -0.006 0.000 1.126 51 G CA 1.751 46.849 45.100 -0.003 0.000 0.754 51 G HN 0.374 nan 8.290 nan 0.000 0.583 52 T N 0.466 115.012 114.554 -0.014 0.000 2.901 52 T HA 0.089 4.438 4.350 -0.001 0.000 0.252 52 T C 2.261 176.928 174.700 -0.055 0.000 1.035 52 T CA 0.624 62.710 62.100 -0.023 0.000 1.142 52 T CB -0.256 68.601 68.868 -0.018 0.000 0.869 52 T HN 0.215 nan 8.240 nan 0.000 0.442 53 L N 1.346 122.538 121.223 -0.051 0.000 1.976 53 L HA -0.194 4.145 4.340 -0.001 0.000 0.223 53 L C 2.295 179.114 176.870 -0.085 0.000 1.081 53 L CA 1.828 56.628 54.840 -0.066 0.000 0.784 53 L CB -0.619 41.413 42.059 -0.046 0.000 0.896 53 L HN 0.201 nan 8.230 nan 0.000 0.438 54 L N -0.804 120.383 121.223 -0.058 0.000 1.990 54 L HA -0.273 4.066 4.340 -0.001 0.000 0.213 54 L C 2.659 179.484 176.870 -0.075 0.000 1.072 54 L CA 1.624 56.432 54.840 -0.054 0.000 0.755 54 L CB -0.913 41.131 42.059 -0.025 0.000 0.889 54 L HN 0.487 nan 8.230 nan 0.000 0.432 55 L N -0.470 120.719 121.223 -0.055 0.000 1.997 55 L HA -0.280 4.059 4.340 -0.001 0.000 0.216 55 L C 2.535 179.252 176.870 -0.256 0.000 1.074 55 L CA 2.347 57.162 54.840 -0.042 0.000 0.763 55 L CB -0.661 41.405 42.059 0.012 0.000 0.890 55 L HN 0.180 nan 8.230 nan 0.000 0.434 56 S N -0.353 115.150 115.700 -0.327 0.000 2.336 56 S HA -0.149 4.320 4.470 -0.001 0.000 0.214 56 S C 1.839 176.120 174.600 -0.533 0.000 1.032 56 S CA 1.317 59.172 58.200 -0.575 0.000 1.001 56 S CB -0.794 62.220 63.200 -0.309 0.000 0.953 56 S HN 0.377 nan 8.310 nan 0.000 0.430 57 L N 1.935 122.993 121.223 -0.276 0.000 2.198 57 L HA -0.293 4.046 4.340 -0.001 0.000 0.218 57 L C 2.414 179.185 176.870 -0.165 0.000 1.084 57 L CA 1.687 56.418 54.840 -0.182 0.000 0.779 57 L CB -1.243 40.750 42.059 -0.109 0.000 0.890 57 L HN 0.359 nan 8.230 nan 0.000 0.439 58 A N 0.285 123.000 122.820 -0.176 0.000 1.836 58 A HA -0.234 4.085 4.320 -0.001 0.000 0.215 58 A C 1.652 179.216 177.584 -0.033 0.000 1.214 58 A CA 2.071 54.074 52.037 -0.056 0.000 0.636 58 A CB -1.212 17.824 19.000 0.060 0.000 0.847 58 A HN 0.490 nan 8.150 nan 0.000 0.451 59 F N -1.684 118.252 119.950 -0.023 0.000 2.701 59 F HA 0.555 5.082 4.527 -0.000 0.000 0.295 59 F C 1.902 177.655 175.800 -0.078 0.000 1.165 59 F CA 0.399 58.372 58.000 -0.045 0.000 1.399 59 F CB -0.965 38.026 39.000 -0.015 0.000 0.996 59 F HN 0.255 nan 8.300 nan 0.000 0.513 60 M N -0.191 119.323 119.600 -0.143 0.000 2.171 60 M HA 0.032 4.512 4.480 -0.001 0.000 0.260 60 M C 2.172 178.419 176.300 -0.089 0.000 1.087 60 M CA 1.694 56.930 55.300 -0.107 0.000 1.154 60 M CB -1.083 31.442 32.600 -0.125 0.000 1.331 60 M HN 0.209 nan 8.290 nan 0.000 0.431 61 E N 0.854 121.011 120.200 -0.072 0.000 2.333 61 E HA -0.106 4.244 4.350 -0.001 0.000 0.200 61 E C 2.244 178.808 176.600 -0.059 0.000 1.010 61 E CA 1.358 57.727 56.400 -0.052 0.000 0.841 61 E CB -0.420 29.264 29.700 -0.027 0.000 0.757 61 E HN 0.767 nan 8.360 nan 0.000 0.508 62 A N 1.206 123.989 122.820 -0.062 0.000 1.841 62 A HA -0.175 4.145 4.320 -0.001 0.000 0.214 62 A C 2.004 179.251 177.584 -0.561 0.000 1.195 62 A CA 1.454 53.429 52.037 -0.103 0.000 0.611 62 A CB -0.558 18.466 19.000 0.041 0.000 0.835 62 A HN 0.263 nan 8.150 nan 0.000 0.443 63 L N -0.161 120.593 121.223 -0.781 0.000 2.675 63 L HA 0.137 4.476 4.340 -0.001 0.000 0.239 63 L C 1.598 178.218 176.870 -0.417 0.000 1.151 63 L CA 1.701 55.864 54.840 -1.128 0.000 0.905 63 L CB -1.870 39.787 42.059 -0.670 0.000 1.057 63 L HN 0.414 nan 8.230 nan 0.000 0.435 64 T N -2.521 111.893 114.554 -0.233 0.000 3.033 64 T HA 0.104 4.453 4.350 -0.001 0.000 0.248 64 T C 1.786 176.483 174.700 -0.006 0.000 1.040 64 T CA 0.743 62.795 62.100 -0.080 0.000 1.133 64 T CB -0.560 68.278 68.868 -0.051 0.000 0.895 64 T HN 0.486 nan 8.240 nan 0.000 0.465 65 I N -1.733 118.845 120.570 0.013 0.000 2.394 65 I HA -0.021 4.148 4.170 -0.001 0.000 0.251 65 I C 2.266 178.511 176.117 0.213 0.000 1.136 65 I CA 0.934 62.296 61.300 0.104 0.000 1.425 65 I CB -0.896 37.173 38.000 0.116 0.000 1.079 65 I HN -0.047 nan 8.210 nan 0.000 0.425 66 Y N 2.633 122.950 120.300 0.028 0.000 2.132 66 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 66 Y C 2.766 178.678 175.900 0.020 0.000 1.193 66 Y CA 1.160 59.274 58.100 0.023 0.000 1.157 66 Y CB -1.632 36.841 38.460 0.023 0.000 0.966 66 Y HN 0.313 nan 8.280 nan 0.000 0.511 67 G N -0.720 108.197 108.800 0.195 0.000 2.425 67 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.213 67 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.213 67 G C 1.708 176.659 174.900 0.085 0.000 1.201 67 G CA 0.697 45.862 45.100 0.109 0.000 0.799 67 G HN 0.353 nan 8.290 nan 0.000 0.534 68 L N 0.953 122.225 121.223 0.081 0.000 2.089 68 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 68 L C 2.806 179.722 176.870 0.077 0.000 1.079 68 L CA 1.434 56.316 54.840 0.071 0.000 0.758 68 L CB -0.620 41.478 42.059 0.065 0.000 0.891 68 L HN 0.090 nan 8.230 nan 0.000 0.433 69 V N -1.226 118.741 119.914 0.088 0.000 2.237 69 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 69 V C 2.366 178.495 176.094 0.059 0.000 1.046 69 V CA 1.854 64.198 62.300 0.073 0.000 1.007 69 V CB -0.251 31.613 31.823 0.067 0.000 0.638 69 V HN 0.332 nan 8.190 nan 0.000 0.445 70 V N 0.142 120.089 119.914 0.055 0.000 2.970 70 V HA -0.103 4.016 4.120 -0.001 0.000 0.260 70 V C 2.447 178.560 176.094 0.031 0.000 1.100 70 V CA 1.279 63.600 62.300 0.037 0.000 1.122 70 V CB -0.927 30.916 31.823 0.034 0.000 0.721 70 V HN 0.539 nan 8.190 nan 0.000 0.483 71 A N 0.419 123.264 122.820 0.041 0.000 1.873 71 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 71 A C 2.126 179.724 177.584 0.025 0.000 1.186 71 A CA 1.601 53.655 52.037 0.029 0.000 0.616 71 A CB -0.338 18.686 19.000 0.040 0.000 0.823 71 A HN 0.511 nan 8.150 nan 0.000 0.442 72 L N -1.192 120.071 121.223 0.066 0.000 2.307 72 L HA 0.058 4.397 4.340 -0.001 0.000 0.211 72 L C 2.856 179.786 176.870 0.100 0.000 1.099 72 L CA 0.667 55.580 54.840 0.122 0.000 0.816 72 L CB -0.400 41.774 42.059 0.192 0.000 0.952 72 L HN 0.373 nan 8.230 nan 0.000 0.455 73 A N 0.539 123.398 122.820 0.065 0.000 2.015 73 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 73 A C 2.401 179.995 177.584 0.018 0.000 1.163 73 A CA 1.790 53.856 52.037 0.048 0.000 0.646 73 A CB -0.859 18.161 19.000 0.033 0.000 0.806 73 A HN 0.291 nan 8.150 nan 0.000 0.448 74 L N -1.663 119.556 121.223 -0.007 0.000 2.270 74 L HA 0.339 4.678 4.340 -0.001 0.000 0.210 74 L C 2.458 179.275 176.870 -0.087 0.000 1.104 74 L CA 1.873 56.692 54.840 -0.035 0.000 0.804 74 L CB -1.348 40.691 42.059 -0.034 0.000 0.937 74 L HN 0.471 nan 8.230 nan 0.000 0.450 75 L N -1.617 119.520 121.223 -0.143 0.000 2.062 75 L HA 0.182 4.522 4.340 -0.001 0.000 0.202 75 L C 2.021 178.613 176.870 -0.463 0.000 1.079 75 L CA 2.145 56.756 54.840 -0.381 0.000 0.755 75 L CB -0.437 41.299 42.059 -0.538 0.000 0.913 75 L HN 0.331 nan 8.230 nan 0.000 0.445 76 F N -1.034 118.920 119.950 0.005 0.000 2.678 76 F HA 0.426 4.952 4.527 -0.001 0.000 0.305 76 F C 1.600 177.402 175.800 0.003 0.000 1.090 76 F CA 0.362 58.365 58.000 0.004 0.000 1.272 76 F CB -0.269 38.734 39.000 0.005 0.000 1.060 76 F HN 0.138 nan 8.300 nan 0.000 0.576 77 A N -0.450 122.443 122.820 0.121 0.000 2.545 77 A HA 0.293 4.613 4.320 -0.001 0.000 0.263 77 A C 0.901 178.505 177.584 0.033 0.000 1.202 77 A CA 0.233 52.315 52.037 0.075 0.000 0.959 77 A CB -1.509 17.530 19.000 0.065 0.000 1.124 77 A HN 0.209 nan 8.150 nan 0.000 0.543 78 N N 2.115 120.820 118.700 0.009 0.000 2.293 78 N HA 0.386 5.125 4.740 -0.001 0.000 0.253 78 N C -1.632 173.878 175.510 -0.000 0.000 1.248 78 N CA 0.408 53.451 53.050 -0.011 0.000 0.845 78 N CB -0.535 37.930 38.487 -0.037 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 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726