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 1tpk_1_B DATA FIRST_RESID -3 DATA SEQUENCE GNSDcYFGNG SAYRGTHSLT ESGAScLPWN SMILIGKVYT AQNPSQALGL DATA SEQUENCE KHNYcRNPDG DAXKPWcHVL KNRLTWEYcD VPScST 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.882 174.900 -0.030 0.000 0.946 -3 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 -2 N N 0.099 118.823 118.700 0.040 0.000 2.513 -2 N HA 0.280 5.020 4.740 0.000 0.000 0.268 -2 N C 1.390 176.867 175.510 -0.055 0.000 1.180 -2 N CA 0.624 53.739 53.050 0.108 0.000 0.948 -2 N CB 1.537 40.218 38.487 0.324 0.000 1.083 -2 N HN 0.477 nan 8.380 nan 0.000 0.455 -1 S N 1.513 117.217 115.700 0.006 0.000 2.502 -1 S HA 0.040 4.511 4.470 0.000 0.000 0.228 -1 S C 1.033 175.669 174.600 0.059 0.000 1.061 -1 S CA -0.020 58.146 58.200 -0.057 0.000 0.935 -1 S CB 0.535 63.712 63.200 -0.039 0.000 0.809 -1 S HN 0.677 nan 8.310 nan 0.000 0.510 0 D N 0.745 121.219 120.400 0.122 0.000 2.514 0 D HA 0.135 4.775 4.640 0.000 0.000 0.249 0 D C 0.426 176.823 176.300 0.163 0.000 1.036 0 D CA 0.669 54.754 54.000 0.141 0.000 0.911 0 D CB 1.332 42.168 40.800 0.061 0.000 1.145 0 D HN 0.540 nan 8.370 nan 0.000 0.495 1 c N 0.044 118.699 118.600 0.093 0.000 2.719 1 c HA 0.825 5.395 4.570 0.000 0.000 0.327 1 c C -0.257 173.840 174.090 0.011 0.000 1.238 1 c CA -1.176 55.118 56.329 -0.058 0.000 1.727 1 c CB 0.273 42.629 42.510 -0.257 0.000 2.256 1 c HN 0.278 nan 8.230 nan 0.000 0.489 2 Y N -0.867 119.300 120.300 -0.223 0.000 2.457 2 Y HA 0.842 5.392 4.550 0.000 0.000 0.333 2 Y C -1.140 174.615 175.900 -0.243 0.000 1.119 2 Y CA -1.730 56.292 58.100 -0.131 0.000 1.143 2 Y CB 0.487 38.804 38.460 -0.237 0.000 1.230 2 Y HN 0.594 nan 8.280 nan 0.000 0.469 3 F N 2.037 122.080 119.950 0.155 0.000 2.458 3 F HA 0.617 5.144 4.527 0.000 0.000 0.330 3 F C 1.143 177.050 175.800 0.177 0.000 1.082 3 F CA 0.370 58.414 58.000 0.073 0.000 0.995 3 F CB 1.660 40.694 39.000 0.057 0.000 1.170 3 F HN 1.020 nan 8.300 nan 0.000 0.478 4 G N 2.852 111.847 108.800 0.325 0.000 2.574 4 G HA2 -0.403 3.557 3.960 0.000 0.000 0.301 4 G HA3 -0.403 3.557 3.960 0.000 0.000 0.301 4 G C 0.638 175.706 174.900 0.280 0.000 1.166 4 G CA 0.595 45.837 45.100 0.238 0.000 0.971 4 G HN 0.977 nan 8.290 nan 0.000 0.542 5 N N 1.378 120.205 118.700 0.212 0.000 2.203 5 N HA 0.401 5.141 4.740 0.000 0.000 0.207 5 N C 1.354 176.865 175.510 0.002 0.000 1.130 5 N CA 0.829 53.953 53.050 0.123 0.000 0.861 5 N CB 0.830 39.357 38.487 0.066 0.000 1.005 5 N HN 2.162 nan 8.380 nan 0.000 0.507 6 G N 1.386 110.281 108.800 0.159 0.000 2.182 6 G HA2 -0.338 3.622 3.960 0.000 0.000 0.248 6 G HA3 -0.338 3.622 3.960 0.000 0.000 0.248 6 G C 0.758 175.713 174.900 0.091 0.000 1.042 6 G CA 0.478 45.632 45.100 0.090 0.000 0.775 6 G HN 0.574 nan 8.290 nan 0.000 0.501 7 S N -1.693 114.066 115.700 0.099 0.000 2.496 7 S HA 0.432 4.902 4.470 0.000 0.000 0.224 7 S C 2.281 176.932 174.600 0.085 0.000 0.996 7 S CA 1.122 59.362 58.200 0.067 0.000 0.927 7 S CB 0.283 63.510 63.200 0.045 0.000 0.774 7 S HN 1.638 nan 8.310 nan 0.000 0.524 8 A N 0.157 123.057 122.820 0.133 0.000 2.178 8 A HA 0.293 4.613 4.320 0.000 0.000 0.211 8 A C 0.549 178.224 177.584 0.152 0.000 1.157 8 A CA -0.314 51.796 52.037 0.121 0.000 0.780 8 A CB -0.648 18.426 19.000 0.124 0.000 0.828 8 A HN 0.595 nan 8.150 nan 0.000 0.476 9 Y N 1.816 122.162 120.300 0.078 0.000 2.677 9 Y HA 0.210 4.761 4.550 0.001 0.000 0.335 9 Y C 0.445 176.365 175.900 0.033 0.000 1.162 9 Y CA -0.034 58.111 58.100 0.074 0.000 1.483 9 Y CB 0.468 38.975 38.460 0.079 0.000 1.209 9 Y HN 0.069 nan 8.280 nan 0.000 0.528 10 R N 5.212 125.419 120.500 -0.489 0.000 2.776 10 R HA 0.282 4.622 4.340 0.000 0.000 0.391 10 R C 0.313 176.251 176.300 -0.605 0.000 1.116 10 R CA 0.068 55.912 56.100 -0.426 0.000 1.056 10 R CB 0.379 30.570 30.300 -0.181 0.000 1.369 10 R HN 0.869 nan 8.270 nan 0.000 0.590 11 G N -0.227 107.800 108.800 -1.289 0.000 2.525 11 G HA2 0.195 4.155 3.960 0.000 0.000 0.287 11 G HA3 0.195 4.155 3.960 0.000 0.000 0.287 11 G C 0.606 175.164 174.900 -0.570 0.000 1.350 11 G CA -0.080 44.493 45.100 -0.878 0.000 1.039 11 G HN 0.135 nan 8.290 nan 0.000 0.513 12 T N -3.313 110.983 114.554 -0.430 0.000 3.174 12 T HA 0.191 4.542 4.350 0.000 0.000 0.269 12 T C 0.516 175.015 174.700 -0.336 0.000 1.017 12 T CA -0.287 61.301 62.100 -0.854 0.000 0.899 12 T CB -0.452 67.922 68.868 -0.822 0.000 1.077 12 T HN 0.482 nan 8.240 nan 0.000 0.552 13 H N 2.479 121.556 119.070 0.010 0.000 3.004 13 H HA 0.231 4.788 4.556 0.000 0.000 0.316 13 H C 0.653 176.090 175.328 0.181 0.000 1.014 13 H CA 1.182 57.300 56.048 0.117 0.000 1.454 13 H CB 0.963 30.831 29.762 0.178 0.000 1.472 13 H HN 0.510 nan 8.280 nan 0.000 0.571 14 S N 5.011 120.774 115.700 0.105 0.000 2.937 14 S HA 0.281 4.751 4.470 0.000 0.000 0.252 14 S C -0.113 174.555 174.600 0.113 0.000 1.022 14 S CA -0.630 57.683 58.200 0.190 0.000 1.079 14 S CB 0.219 63.545 63.200 0.210 0.000 1.035 14 S HN 0.361 nan 8.310 nan 0.000 0.594 15 L N 2.583 123.879 121.223 0.123 0.000 2.365 15 L HA 0.598 4.939 4.340 0.000 0.000 0.273 15 L C 0.600 177.593 176.870 0.204 0.000 1.000 15 L CA -0.661 54.250 54.840 0.119 0.000 0.819 15 L CB 2.314 44.403 42.059 0.049 0.000 1.284 15 L HN 0.358 nan 8.230 nan 0.000 0.418 16 T N -2.241 112.393 114.554 0.134 0.000 2.814 16 T HA 0.191 4.541 4.350 0.000 0.000 0.284 16 T C 0.923 175.689 174.700 0.111 0.000 0.998 16 T CA -0.548 61.630 62.100 0.129 0.000 0.935 16 T CB 1.008 69.929 68.868 0.089 0.000 1.167 16 T HN 0.634 nan 8.240 nan 0.000 0.545 17 E N 0.398 120.657 120.200 0.099 0.000 2.118 17 E HA -0.133 4.218 4.350 0.000 0.000 0.195 17 E C 2.029 178.660 176.600 0.052 0.000 0.992 17 E CA 1.595 58.041 56.400 0.077 0.000 0.804 17 E CB -0.178 29.568 29.700 0.076 0.000 0.741 17 E HN 0.775 nan 8.360 nan 0.000 0.458 18 S N -0.935 114.788 115.700 0.038 0.000 2.634 18 S HA 0.230 4.701 4.470 0.000 0.000 0.221 18 S C 1.363 175.979 174.600 0.026 0.000 0.952 18 S CA 0.249 58.462 58.200 0.022 0.000 0.930 18 S CB 0.583 63.785 63.200 0.004 0.000 0.780 18 S HN 0.350 nan 8.310 nan 0.000 0.498 19 G N 0.579 109.404 108.800 0.042 0.000 2.153 19 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 19 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 19 G C 0.266 175.184 174.900 0.029 0.000 0.994 19 G CA 0.005 45.129 45.100 0.039 0.000 0.698 19 G HN 1.271 nan 8.290 nan 0.000 0.521 20 A N -0.188 122.649 122.820 0.028 0.000 2.286 20 A HA 0.841 5.161 4.320 0.000 0.000 0.286 20 A C 0.792 178.393 177.584 0.028 0.000 1.097 20 A CA 0.702 52.751 52.037 0.020 0.000 0.821 20 A CB 0.735 19.742 19.000 0.012 0.000 1.076 20 A HN 1.796 nan 8.150 nan 0.000 0.490 21 S N -0.132 115.580 115.700 0.019 0.000 2.565 21 S HA 0.477 4.947 4.470 0.000 0.000 0.290 21 S C 0.002 174.607 174.600 0.008 0.000 1.150 21 S CA -0.736 57.477 58.200 0.023 0.000 1.058 21 S CB 0.621 63.833 63.200 0.019 0.000 1.032 21 S HN 0.771 nan 8.310 nan 0.000 0.510 22 c N 2.835 121.438 118.600 0.005 0.000 2.634 22 c HA 0.162 4.732 4.570 0.000 0.000 0.417 22 c C 1.049 175.079 174.090 -0.100 0.000 1.334 22 c CA -0.669 55.622 56.329 -0.063 0.000 1.829 22 c CB -1.304 41.146 42.510 -0.100 0.000 2.665 22 c HN 0.729 nan 8.230 nan 0.000 0.614 23 L N 4.449 125.593 121.223 -0.132 0.000 2.452 23 L HA 0.242 4.582 4.340 0.000 0.000 0.267 23 L C -1.894 174.827 176.870 -0.248 0.000 1.188 23 L CA -1.186 53.574 54.840 -0.133 0.000 0.821 23 L CB 0.237 42.244 42.059 -0.087 0.000 1.102 23 L HN 0.394 nan 8.230 nan 0.000 0.470 24 P HA -0.005 nan 4.420 nan 0.000 0.275 24 P C -0.362 176.831 177.300 -0.179 0.000 1.228 24 P CA -0.107 62.886 63.100 -0.180 0.000 0.786 24 P CB 0.387 32.039 31.700 -0.080 0.000 0.927 25 W N 1.142 122.398 121.300 -0.072 0.000 2.611 25 W HA -0.097 4.564 4.660 0.000 0.000 0.251 25 W C 1.376 177.857 176.519 -0.064 0.000 1.265 25 W CA 0.512 57.822 57.345 -0.057 0.000 1.295 25 W CB -0.601 28.756 29.460 -0.172 0.000 1.129 25 W HN 0.402 nan 8.180 nan 0.000 0.630 26 N N -0.510 118.237 118.700 0.079 0.000 2.203 26 N HA 0.027 4.767 4.740 0.000 0.000 0.207 26 N C 0.244 175.758 175.510 0.007 0.000 1.130 26 N CA 0.101 53.172 53.050 0.035 0.000 0.861 26 N CB -0.462 38.029 38.487 0.007 0.000 1.005 26 N HN -0.154 nan 8.380 nan 0.000 0.507 27 S N 0.597 116.293 115.700 -0.007 0.000 2.552 27 S HA 0.050 4.520 4.470 0.000 0.000 0.289 27 S C 1.395 175.982 174.600 -0.021 0.000 1.304 27 S CA -0.363 57.824 58.200 -0.023 0.000 1.063 27 S CB 0.358 63.533 63.200 -0.041 0.000 0.848 27 S HN 0.267 nan 8.310 nan 0.000 0.499 28 M N 4.909 124.497 119.600 -0.020 0.000 2.279 28 M HA -0.046 4.434 4.480 0.000 0.000 0.264 28 M C 1.643 177.928 176.300 -0.025 0.000 1.062 28 M CA 1.377 56.666 55.300 -0.018 0.000 1.099 28 M CB -0.473 32.118 32.600 -0.014 0.000 1.394 28 M HN 0.686 nan 8.290 nan 0.000 0.426 29 I N 0.407 120.959 120.570 -0.030 0.000 2.454 29 I HA -0.223 3.947 4.170 0.000 0.000 0.254 29 I C 1.512 177.596 176.117 -0.055 0.000 1.156 29 I CA 1.136 62.415 61.300 -0.035 0.000 1.433 29 I CB -0.450 37.531 38.000 -0.032 0.000 1.082 29 I HN 0.332 nan 8.210 nan 0.000 0.432 30 L N 1.440 122.618 121.223 -0.074 0.000 2.728 30 L HA 0.192 4.533 4.340 0.000 0.000 0.235 30 L C 0.258 177.086 176.870 -0.070 0.000 1.197 30 L CA -0.376 54.393 54.840 -0.119 0.000 0.992 30 L CB -0.117 41.835 42.059 -0.178 0.000 1.263 30 L HN 0.069 nan 8.230 nan 0.000 0.484 31 I N 1.388 121.933 120.570 -0.043 0.000 2.533 31 I HA 0.165 4.335 4.170 0.000 0.000 0.284 31 I C 1.365 177.464 176.117 -0.030 0.000 1.109 31 I CA 0.824 62.107 61.300 -0.029 0.000 1.412 31 I CB 0.162 38.149 38.000 -0.021 0.000 1.396 31 I HN 0.405 nan 8.210 nan 0.000 0.543 32 G N 5.874 114.657 108.800 -0.028 0.000 2.352 32 G HA2 -0.208 3.753 3.960 0.000 0.000 0.204 32 G HA3 -0.208 3.753 3.960 0.000 0.000 0.204 32 G C 0.483 175.367 174.900 -0.027 0.000 1.004 32 G CA -0.500 44.586 45.100 -0.025 0.000 0.648 32 G HN 0.462 nan 8.290 nan 0.000 0.491 33 K N 0.731 121.112 120.400 -0.032 0.000 2.202 33 K HA 0.634 4.954 4.320 0.000 0.000 0.264 33 K C 1.587 178.176 176.600 -0.019 0.000 1.010 33 K CA 0.400 56.679 56.287 -0.013 0.000 0.940 33 K CB 1.548 34.020 32.500 -0.048 0.000 0.983 33 K HN 0.047 nan 8.250 nan 0.000 0.475 34 V N 1.487 121.373 119.914 -0.047 0.000 2.346 34 V HA -0.096 4.024 4.120 0.000 0.000 0.244 34 V C 0.240 176.142 176.094 -0.321 0.000 1.037 34 V CA 1.056 63.200 62.300 -0.259 0.000 1.029 34 V CB -0.380 31.150 31.823 -0.490 0.000 0.663 34 V HN 0.575 nan 8.190 nan 0.000 0.454 35 Y N 2.238 122.704 120.300 0.276 0.000 2.676 35 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 35 Y C 0.606 176.790 175.900 0.474 0.000 1.057 35 Y CA -0.416 57.872 58.100 0.313 0.000 1.314 35 Y CB 0.206 38.909 38.460 0.404 0.000 1.164 35 Y HN 0.312 nan 8.280 nan 0.000 0.509 36 T N -2.376 112.386 114.554 0.347 0.000 2.812 36 T HA 0.672 5.022 4.350 0.000 0.000 0.294 36 T C 0.854 175.651 174.700 0.162 0.000 1.159 36 T CA -0.442 61.854 62.100 0.326 0.000 1.008 36 T CB 1.317 70.281 68.868 0.161 0.000 1.289 36 T HN 0.287 nan 8.240 nan 0.000 0.514 37 A N -0.233 122.664 122.820 0.129 0.000 2.119 37 A HA 0.073 4.393 4.320 0.000 0.000 0.217 37 A C 1.982 179.569 177.584 0.005 0.000 1.153 37 A CA 1.085 53.137 52.037 0.024 0.000 0.692 37 A CB -0.888 18.120 19.000 0.014 0.000 0.799 37 A HN 0.688 nan 8.150 nan 0.000 0.458 38 Q N 0.238 120.049 119.800 0.019 0.000 2.432 38 Q HA 0.055 4.395 4.340 0.000 0.000 0.205 38 Q C 0.776 176.771 176.000 -0.008 0.000 0.945 38 Q CA -0.066 55.739 55.803 0.002 0.000 0.924 38 Q CB -0.195 28.545 28.738 0.003 0.000 1.016 38 Q HN 0.684 nan 8.270 nan 0.000 0.503 39 N N 1.473 120.169 118.700 -0.007 0.000 2.412 39 N HA -0.054 4.686 4.740 0.000 0.000 0.254 39 N C -1.673 173.825 175.510 -0.019 0.000 1.232 39 N CA -0.634 52.401 53.050 -0.025 0.000 0.880 39 N CB 0.967 39.440 38.487 -0.024 0.000 1.076 39 N HN 0.018 nan 8.380 nan 0.000 0.458 40 P HA -0.051 nan 4.420 nan 0.000 0.223 40 P C -0.330 176.965 177.300 -0.008 0.000 1.144 40 P CA 0.792 63.883 63.100 -0.014 0.000 0.783 40 P CB 0.277 31.968 31.700 -0.016 0.000 0.771 41 S N 0.472 116.171 115.700 -0.002 0.000 2.488 41 S HA 0.181 4.651 4.470 0.000 0.000 0.310 41 S C 0.824 175.421 174.600 -0.005 0.000 1.093 41 S CA -0.411 57.791 58.200 0.004 0.000 1.129 41 S CB 0.990 64.205 63.200 0.024 0.000 0.989 41 S HN 0.068 nan 8.310 nan 0.000 0.479 42 Q N 2.080 121.855 119.800 -0.041 0.000 1.830 42 Q HA -0.421 3.919 4.340 0.000 0.000 0.173 42 Q C 1.812 177.794 176.000 -0.030 0.000 2.918 42 Q CA 2.334 58.118 55.803 -0.033 0.000 0.353 42 Q CB -1.056 27.670 28.738 -0.019 0.000 0.336 42 Q HN 0.893 nan 8.270 nan 0.000 0.383 43 A N -0.522 122.284 122.820 -0.023 0.000 2.067 43 A HA -0.012 4.308 4.320 0.000 0.000 0.219 43 A C 1.644 179.210 177.584 -0.030 0.000 1.158 43 A CA 1.346 53.371 52.037 -0.019 0.000 0.661 43 A CB -0.126 18.869 19.000 -0.008 0.000 0.801 43 A HN 0.410 nan 8.150 nan 0.000 0.452 44 L N -1.314 119.880 121.223 -0.050 0.000 2.607 44 L HA 0.244 4.584 4.340 0.000 0.000 0.228 44 L C 1.526 178.309 176.870 -0.145 0.000 1.123 44 L CA 0.448 55.237 54.840 -0.084 0.000 0.890 44 L CB 0.004 42.019 42.059 -0.073 0.000 1.103 44 L HN 0.519 nan 8.230 nan 0.000 0.468 45 G N 0.928 109.662 108.800 -0.110 0.000 2.160 45 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 45 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 45 G C 0.076 174.869 174.900 -0.178 0.000 1.008 45 G CA -0.043 45.006 45.100 -0.085 0.000 0.724 45 G HN 0.266 nan 8.290 nan 0.000 0.514 46 L N -0.334 120.681 121.223 -0.346 0.000 2.282 46 L HA 0.432 4.773 4.340 0.000 0.000 0.288 46 L C 0.840 177.462 176.870 -0.413 0.000 1.033 46 L CA -0.849 53.601 54.840 -0.650 0.000 0.807 46 L CB 1.367 43.032 42.059 -0.657 0.000 1.209 46 L HN -0.010 nan 8.230 nan 0.000 0.423 47 K N 3.773 124.068 120.400 -0.175 0.000 2.686 47 K HA 0.124 4.445 4.320 0.000 0.000 0.244 47 K C -0.679 175.886 176.600 -0.058 0.000 1.262 47 K CA -0.083 56.151 56.287 -0.089 0.000 1.199 47 K CB -0.678 31.805 32.500 -0.029 0.000 1.428 47 K HN 0.587 nan 8.250 nan 0.000 0.247 48 H N -1.863 117.149 119.070 -0.097 0.000 2.948 48 H HA 0.225 4.781 4.556 0.000 0.000 0.315 48 H C -0.757 174.441 175.328 -0.215 0.000 1.360 48 H CA -1.480 54.361 56.048 -0.345 0.000 1.125 48 H CB 0.345 29.641 29.762 -0.776 0.000 1.844 48 H HN 0.045 nan 8.280 nan 0.000 0.529 49 N N 0.332 118.968 118.700 -0.106 0.000 2.480 49 N HA 0.093 4.834 4.740 0.000 0.000 0.281 49 N C -1.242 174.383 175.510 0.190 0.000 1.381 49 N CA -0.392 52.636 53.050 -0.036 0.000 0.903 49 N CB -0.365 38.075 38.487 -0.078 0.000 1.274 49 N HN 0.376 nan 8.380 nan 0.000 0.505 50 Y N 0.320 120.907 120.300 0.479 0.000 2.301 50 Y HA 0.319 4.869 4.550 0.000 0.000 0.325 50 Y C 1.159 177.332 175.900 0.455 0.000 1.203 50 Y CA -2.010 56.246 58.100 0.260 0.000 1.255 50 Y CB 0.492 38.886 38.460 -0.110 0.000 1.232 50 Y HN 0.081 nan 8.280 nan 0.000 0.501 51 c N 5.132 124.041 118.600 0.515 0.000 2.648 51 c HA 0.437 5.007 4.570 0.000 0.000 0.419 51 c C 0.607 174.928 174.090 0.384 0.000 1.352 51 c CA -0.739 55.826 56.329 0.393 0.000 1.816 51 c CB -0.997 41.669 42.510 0.259 0.000 2.598 51 c HN 0.585 nan 8.230 nan 0.000 0.598 52 R N 2.265 122.880 120.500 0.192 0.000 2.867 52 R HA 0.412 4.753 4.340 0.000 0.000 0.268 52 R C -0.821 175.342 176.300 -0.229 0.000 1.014 52 R CA -0.727 55.357 56.100 -0.027 0.000 0.946 52 R CB 1.224 31.342 30.300 -0.304 0.000 1.208 52 R HN 0.660 nan 8.270 nan 0.000 0.477 53 N N 2.514 121.142 118.700 -0.121 0.000 2.898 53 N HA 0.221 4.961 4.740 0.000 0.000 0.245 53 N C -1.917 173.534 175.510 -0.098 0.000 1.185 53 N CA -1.863 51.168 53.050 -0.033 0.000 0.879 53 N CB 0.960 39.474 38.487 0.045 0.000 1.157 53 N HN 0.222 nan 8.380 nan 0.000 0.503 54 P HA 0.081 nan 4.420 nan 0.000 0.236 54 P C -0.280 176.771 177.300 -0.416 0.000 1.177 54 P CA 0.661 63.543 63.100 -0.362 0.000 0.773 54 P CB 0.429 31.811 31.700 -0.531 0.000 0.878 55 D N -1.893 118.305 120.400 -0.337 0.000 2.535 55 D HA 0.198 4.838 4.640 0.000 0.000 0.229 55 D C 1.063 177.326 176.300 -0.061 0.000 1.238 55 D CA -0.415 53.441 54.000 -0.240 0.000 0.824 55 D CB -0.713 39.866 40.800 -0.368 0.000 1.045 55 D HN 0.093 nan 8.370 nan 0.000 0.500 56 G N 0.673 109.463 108.800 -0.016 0.000 2.246 56 G HA2 -0.257 3.704 3.960 0.000 0.000 0.273 56 G HA3 -0.257 3.704 3.960 0.000 0.000 0.273 56 G C -0.258 174.657 174.900 0.026 0.000 1.055 56 G CA 0.239 45.348 45.100 0.014 0.000 0.851 56 G HN 0.494 nan 8.290 nan 0.000 0.500 57 D N -0.273 120.163 120.400 0.060 0.000 2.506 57 D HA 0.720 5.360 4.640 0.000 0.000 0.272 57 D C 1.400 177.771 176.300 0.118 0.000 1.214 57 D CA 0.381 54.439 54.000 0.096 0.000 1.067 57 D CB 0.958 41.822 40.800 0.106 0.000 1.117 57 D HN 0.607 nan 8.370 nan 0.000 0.578 61 P HA -0.048 nan 4.420 nan 0.000 0.263 61 P C -0.906 176.533 177.300 0.231 0.000 1.175 61 P CA 0.379 63.438 63.100 -0.069 0.000 0.761 61 P CB 0.147 31.669 31.700 -0.296 0.000 0.794 62 W N 2.435 123.861 121.300 0.211 0.000 3.038 62 W HA 0.658 5.318 4.660 0.001 0.000 0.347 62 W C -1.523 175.151 176.519 0.258 0.000 1.219 62 W CA -1.042 56.453 57.345 0.250 0.000 1.142 62 W CB 0.434 30.060 29.460 0.276 0.000 1.484 62 W HN 0.566 nan 8.180 nan 0.000 0.586 63 c N -0.695 118.001 118.600 0.160 0.000 3.288 63 c HA 0.566 5.136 4.570 0.000 0.000 0.318 63 c C -0.390 173.665 174.090 -0.058 0.000 1.356 63 c CA -0.835 55.314 56.329 -0.300 0.000 1.359 63 c CB 1.522 43.885 42.510 -0.245 0.000 1.688 63 c HN 0.814 nan 8.230 nan 0.000 0.467 64 H N 0.610 119.597 119.070 -0.138 0.000 2.652 64 H HA 0.593 5.149 4.556 0.000 0.000 0.349 64 H C 0.272 175.598 175.328 -0.003 0.000 1.099 64 H CA 0.662 56.768 56.048 0.096 0.000 1.417 64 H CB 1.519 31.295 29.762 0.023 0.000 1.457 64 H HN 0.898 nan 8.280 nan 0.000 0.568 65 V N 0.721 120.727 119.914 0.152 0.000 3.078 65 V HA 0.314 4.434 4.120 0.000 0.000 0.311 65 V C -0.758 175.364 176.094 0.047 0.000 1.138 65 V CA -1.210 61.126 62.300 0.059 0.000 1.007 65 V CB 2.614 34.456 31.823 0.031 0.000 1.045 65 V HN 0.325 nan 8.190 nan 0.000 0.432 66 L N 3.060 124.294 121.223 0.019 0.000 2.261 66 L HA 0.534 4.874 4.340 0.000 0.000 0.289 66 L C 0.185 177.056 176.870 0.001 0.000 1.059 66 L CA -0.097 54.750 54.840 0.011 0.000 0.816 66 L CB 1.021 43.083 42.059 0.004 0.000 1.191 66 L HN 0.716 nan 8.230 nan 0.000 0.431 67 K N 3.788 124.185 120.400 -0.006 0.000 2.184 67 K HA 0.121 4.441 4.320 0.000 0.000 0.259 67 K C 0.026 176.619 176.600 -0.011 0.000 1.119 67 K CA -0.422 55.856 56.287 -0.015 0.000 0.991 67 K CB -0.240 32.242 32.500 -0.031 0.000 1.522 67 K HN 0.556 nan 8.250 nan 0.000 0.405 68 N N 2.990 121.686 118.700 -0.007 0.000 2.482 68 N HA -0.248 4.492 4.740 0.000 0.000 0.288 68 N C -1.038 174.470 175.510 -0.004 0.000 1.319 68 N CA 0.417 53.464 53.050 -0.005 0.000 0.671 68 N CB -0.562 37.920 38.487 -0.007 0.000 0.911 68 N HN 0.648 nan 8.380 nan 0.000 0.531 69 R N -1.087 119.412 120.500 -0.002 0.000 3.152 69 R HA -0.211 4.130 4.340 0.000 0.000 0.252 69 R C -0.836 175.465 176.300 0.001 0.000 0.930 69 R CA 1.033 57.132 56.100 -0.001 0.000 0.642 69 R CB -1.713 28.586 30.300 -0.002 0.000 1.205 69 R HN 0.477 nan 8.270 nan 0.000 0.452 70 L N -0.423 120.816 121.223 0.026 0.000 2.482 70 L HA 0.555 4.895 4.340 0.000 0.000 0.269 70 L C -0.262 176.657 176.870 0.083 0.000 0.967 70 L CA 0.019 54.888 54.840 0.048 0.000 0.851 70 L CB 2.247 44.328 42.059 0.037 0.000 1.242 70 L HN 0.257 nan 8.230 nan 0.000 0.404 71 T N 3.334 117.950 114.554 0.104 0.000 2.550 71 T HA 0.718 5.068 4.350 0.000 0.000 0.256 71 T C -1.954 172.892 174.700 0.243 0.000 0.866 71 T CA -0.179 61.994 62.100 0.122 0.000 1.163 71 T CB 0.804 69.652 68.868 -0.034 0.000 1.460 71 T HN 0.708 nan 8.240 nan 0.000 0.498 72 W N 0.442 121.769 121.300 0.045 0.000 3.075 72 W HA 0.845 5.506 4.660 0.000 0.000 0.334 72 W C -1.603 174.901 176.519 -0.024 0.000 1.243 72 W CA -0.735 56.651 57.345 0.068 0.000 1.170 72 W CB 0.819 30.316 29.460 0.062 0.000 1.452 72 W HN 0.803 nan 8.180 nan 0.000 0.572 73 E N 0.188 120.384 120.200 -0.007 0.000 2.407 73 E HA 0.301 4.651 4.350 0.000 0.000 0.279 73 E C -1.708 174.924 176.600 0.055 0.000 1.012 73 E CA -0.776 55.464 56.400 -0.268 0.000 0.800 73 E CB 2.647 32.275 29.700 -0.120 0.000 1.276 73 E HN 0.306 nan 8.360 nan 0.000 0.452 74 Y N 0.104 120.478 120.300 0.123 0.000 2.379 74 Y HA 0.154 4.704 4.550 0.000 0.000 0.337 74 Y C 0.471 176.443 175.900 0.120 0.000 1.238 74 Y CA -0.263 57.958 58.100 0.202 0.000 1.405 74 Y CB 0.583 39.113 38.460 0.116 0.000 1.310 74 Y HN 0.382 nan 8.280 nan 0.000 0.569 75 c N 2.315 121.086 118.600 0.284 0.000 2.365 75 c HA 0.202 4.772 4.570 0.000 0.000 0.349 75 c C 0.127 174.240 174.090 0.039 0.000 1.191 75 c CA -1.119 55.299 56.329 0.148 0.000 2.114 75 c CB 0.647 43.229 42.510 0.120 0.000 2.367 75 c HN 0.812 nan 8.230 nan 0.000 0.530 76 D N 1.487 121.898 120.400 0.019 0.000 2.994 76 D HA 0.125 4.766 4.640 0.000 0.000 0.240 76 D C 0.025 176.142 176.300 -0.304 0.000 1.195 76 D CA -0.036 53.933 54.000 -0.051 0.000 0.957 76 D CB -0.304 40.520 40.800 0.039 0.000 1.105 76 D HN 0.186 nan 8.370 nan 0.000 0.477 77 V N 2.038 121.713 119.914 -0.399 0.000 2.686 77 V HA 0.207 4.327 4.120 0.000 0.000 0.295 77 V C -1.684 174.328 176.094 -0.137 0.000 1.055 77 V CA -1.237 60.753 62.300 -0.518 0.000 1.050 77 V CB 1.022 32.549 31.823 -0.494 0.000 0.984 77 V HN 0.324 nan 8.190 nan 0.000 0.482 78 P HA 0.162 nan 4.420 nan 0.000 0.280 78 P C -0.319 176.750 177.300 -0.386 0.000 1.244 78 P CA -0.091 62.904 63.100 -0.175 0.000 0.784 78 P CB 1.257 32.876 31.700 -0.135 0.000 0.913 79 S N 1.626 116.960 115.700 -0.610 0.000 2.585 79 S HA 0.072 4.543 4.470 0.000 0.000 0.273 79 S C 1.408 175.627 174.600 -0.635 0.000 1.339 79 S CA -0.612 56.965 58.200 -1.038 0.000 1.028 79 S CB -0.102 62.571 63.200 -0.879 0.000 0.906 79 S HN 0.522 nan 8.310 nan 0.000 0.528 80 c N 2.617 120.771 118.600 -0.743 0.000 2.491 80 c HA 0.242 4.812 4.570 0.000 0.000 0.277 80 c C 0.855 174.715 174.090 -0.384 0.000 1.455 80 c CA -0.143 55.808 56.329 -0.630 0.000 1.758 80 c CB -1.660 40.147 42.510 -1.171 0.000 1.745 80 c HN 0.680 nan 8.230 nan 0.000 0.558 81 S N -0.195 115.305 115.700 -0.333 0.000 2.672 81 S HA 0.603 5.073 4.470 0.000 0.000 0.291 81 S C -0.329 174.171 174.600 -0.166 0.000 1.145 81 S CA -0.251 57.842 58.200 -0.178 0.000 1.013 81 S CB 1.947 65.089 63.200 -0.095 0.000 1.017 81 S HN 0.428 nan 8.310 nan 0.000 0.487 82 T N 0.000 114.481 114.554 -0.121 0.000 3.816 82 T HA 0.000 4.350 4.350 0.000 0.000 0.228 82 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 82 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658