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 2cme_1_A DATA FIRST_RESID 9 DATA SEQUENCE VPPALHLVDP QIQLTITXXX XXXXXXXXXA DPKVYPIILR LGSNLSLSMA DATA SEQUENCE RRNLDSLEAR AFQSTPIVVQ MTKLATTEEL PDEFVVVTAK 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.100 176.094 0.009 0.000 1.182 9 V CA 0.000 62.305 62.300 0.008 0.000 1.235 9 V CB 0.000 31.828 31.823 0.009 0.000 1.184 10 P HA -0.082 nan 4.420 nan 0.000 0.299 10 P C -2.408 174.897 177.300 0.008 0.000 1.965 10 P CA 0.661 63.767 63.100 0.011 0.000 1.761 10 P CB -0.780 30.935 31.700 0.026 0.000 0.248 11 P HA 0.550 nan 4.420 nan 0.000 0.290 11 P C -1.368 175.918 177.300 -0.023 0.000 1.275 11 P CA -0.519 62.590 63.100 0.014 0.000 0.841 11 P CB 1.442 33.159 31.700 0.027 0.000 1.042 12 A N 2.406 125.191 122.820 -0.059 0.000 2.269 12 A HA 0.612 4.933 4.320 0.000 0.000 0.319 12 A C -0.315 177.085 177.584 -0.307 0.000 1.110 12 A CA -0.849 51.077 52.037 -0.185 0.000 0.847 12 A CB 0.338 19.191 19.000 -0.244 0.000 1.161 12 A HN 0.551 nan 8.150 nan 0.000 0.497 13 L N 2.009 123.037 121.223 -0.324 0.000 2.292 13 L HA 0.344 4.684 4.340 0.000 0.000 0.284 13 L C -0.499 176.114 176.870 -0.430 0.000 1.065 13 L CA -0.299 54.377 54.840 -0.273 0.000 0.806 13 L CB 0.534 42.494 42.059 -0.166 0.000 1.175 13 L HN 0.641 nan 8.230 nan 0.000 0.431 14 H N 4.690 123.737 119.070 -0.038 0.000 2.646 14 H HA 0.247 4.803 4.556 0.001 0.000 0.328 14 H C -0.718 174.579 175.328 -0.052 0.000 0.998 14 H CA -0.681 55.345 56.048 -0.038 0.000 1.225 14 H CB 2.777 32.527 29.762 -0.021 0.000 1.457 14 H HN 0.320 nan 8.280 nan 0.000 0.505 15 L N 5.321 126.568 121.223 0.041 0.000 2.278 15 L HA 0.191 4.531 4.340 0.000 0.000 0.287 15 L C -0.594 176.287 176.870 0.018 0.000 1.072 15 L CA -0.356 54.476 54.840 -0.014 0.000 0.819 15 L CB 0.428 42.452 42.059 -0.058 0.000 1.176 15 L HN 0.259 nan 8.230 nan 0.000 0.435 16 V N 5.783 125.709 119.914 0.020 0.000 2.389 16 V HA 0.069 4.190 4.120 0.000 0.000 0.264 16 V C 0.193 176.297 176.094 0.017 0.000 1.049 16 V CA -0.797 61.517 62.300 0.023 0.000 0.932 16 V CB 0.776 32.617 31.823 0.030 0.000 1.011 16 V HN 0.772 nan 8.190 nan 0.000 0.475 17 D N 6.804 127.211 120.400 0.012 0.000 2.404 17 D HA -0.086 4.554 4.640 0.000 0.000 0.229 17 D C -1.624 174.686 176.300 0.016 0.000 1.292 17 D CA -0.394 53.612 54.000 0.010 0.000 0.887 17 D CB -0.100 40.704 40.800 0.008 0.000 1.246 17 D HN 0.291 nan 8.370 nan 0.000 0.524 18 P HA -0.197 nan 4.420 nan 0.000 0.217 18 P C 1.436 178.745 177.300 0.016 0.000 1.150 18 P CA 1.542 64.651 63.100 0.016 0.000 0.832 18 P CB -0.146 31.560 31.700 0.009 0.000 0.787 19 Q N -0.112 119.695 119.800 0.013 0.000 2.182 19 Q HA -0.196 4.145 4.340 0.000 0.000 0.213 19 Q C 0.318 176.328 176.000 0.017 0.000 1.000 19 Q CA 1.458 57.268 55.803 0.012 0.000 0.889 19 Q CB -1.162 27.581 28.738 0.010 0.000 0.932 19 Q HN 0.255 nan 8.270 nan 0.000 0.415 20 I N 1.009 121.591 120.570 0.021 0.000 2.406 20 I HA 0.354 4.524 4.170 0.000 0.000 0.290 20 I C -0.504 175.637 176.117 0.041 0.000 0.999 20 I CA -0.631 60.686 61.300 0.028 0.000 1.124 20 I CB 1.880 39.895 38.000 0.025 0.000 1.289 20 I HN 0.149 nan 8.210 nan 0.000 0.441 21 Q N 4.167 123.996 119.800 0.049 0.000 2.482 21 Q HA 0.494 4.834 4.340 0.000 0.000 0.286 21 Q C -1.489 174.563 176.000 0.086 0.000 1.007 21 Q CA -1.019 54.828 55.803 0.073 0.000 0.801 21 Q CB 3.203 31.981 28.738 0.068 0.000 1.455 21 Q HN 0.374 nan 8.270 nan 0.000 0.398 22 L N 0.353 121.652 121.223 0.127 0.000 2.479 22 L HA 0.578 4.918 4.340 0.000 0.000 0.249 22 L C -0.345 176.622 176.870 0.162 0.000 1.178 22 L CA 0.713 55.631 54.840 0.130 0.000 0.811 22 L CB 1.528 43.664 42.059 0.129 0.000 1.187 22 L HN 0.719 nan 8.230 nan 0.000 0.480 23 T N 2.130 116.769 114.554 0.142 0.000 2.889 23 T HA 0.657 5.007 4.350 0.000 0.000 0.315 23 T C -1.220 173.557 174.700 0.129 0.000 1.291 23 T CA -0.430 61.751 62.100 0.135 0.000 1.028 23 T CB 1.656 70.567 68.868 0.072 0.000 1.235 23 T HN 0.297 nan 8.240 nan 0.000 0.491 24 I N 1.374 122.026 120.570 0.136 0.000 2.828 24 I HA 0.411 4.581 4.170 0.000 0.000 0.302 24 I C 1.158 177.316 176.117 0.068 0.000 1.101 24 I CA -1.051 60.315 61.300 0.110 0.000 1.031 24 I CB 1.449 39.544 38.000 0.159 0.000 1.231 24 I HN 0.874 nan 8.210 nan 0.000 0.427 39 D N -0.979 119.424 120.400 0.004 0.000 1.979 39 D HA 0.150 4.790 4.640 0.000 0.000 0.399 39 D C -2.045 174.251 176.300 -0.006 0.000 1.016 39 D CA 0.481 54.480 54.000 -0.001 0.000 0.928 39 D CB -0.653 40.147 40.800 -0.000 0.000 1.739 39 D HN 0.221 nan 8.370 nan 0.000 0.537 40 P HA -0.010 nan 4.420 nan 0.000 0.275 40 P C 0.196 177.481 177.300 -0.024 0.000 1.227 40 P CA 0.642 63.743 63.100 0.002 0.000 0.808 40 P CB 0.455 32.173 31.700 0.030 0.000 0.858 41 K N -0.246 120.116 120.400 -0.062 0.000 2.307 41 K HA 0.628 4.948 4.320 0.000 0.000 0.239 41 K C -0.880 175.616 176.600 -0.175 0.000 1.083 41 K CA -0.699 55.496 56.287 -0.153 0.000 0.913 41 K CB 0.180 32.513 32.500 -0.279 0.000 1.322 41 K HN 0.144 nan 8.250 nan 0.000 0.514 42 V N 0.123 119.880 119.914 -0.261 0.000 2.815 42 V HA 0.482 4.603 4.120 0.000 0.000 0.314 42 V C -1.315 174.589 176.094 -0.317 0.000 1.064 42 V CA -0.809 61.405 62.300 -0.144 0.000 0.952 42 V CB 1.208 33.002 31.823 -0.049 0.000 1.020 42 V HN 0.652 nan 8.190 nan 0.000 0.439 43 Y N 3.030 123.357 120.300 0.045 0.000 2.406 43 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 43 Y C -2.322 173.629 175.900 0.085 0.000 0.975 43 Y CA -2.649 55.494 58.100 0.072 0.000 1.056 43 Y CB 2.084 40.587 38.460 0.071 0.000 1.210 43 Y HN 0.421 nan 8.280 nan 0.000 0.448 44 P HA 0.209 nan 4.420 nan 0.000 0.272 44 P C -0.579 176.828 177.300 0.178 0.000 1.254 44 P CA 0.110 63.303 63.100 0.155 0.000 0.795 44 P CB 1.541 33.305 31.700 0.108 0.000 1.022 45 I N 0.228 120.862 120.570 0.108 0.000 2.569 45 I HA 0.380 4.550 4.170 0.000 0.000 0.296 45 I C -0.004 176.150 176.117 0.062 0.000 1.028 45 I CA -0.974 60.390 61.300 0.107 0.000 1.082 45 I CB 1.711 39.761 38.000 0.084 0.000 1.264 45 I HN 0.068 nan 8.210 nan 0.000 0.429 46 I N 6.317 126.937 120.570 0.083 0.000 2.465 46 I HA 0.460 4.630 4.170 0.000 0.000 0.291 46 I C -0.426 175.735 176.117 0.073 0.000 1.014 46 I CA -0.638 60.684 61.300 0.037 0.000 1.093 46 I CB 1.715 39.707 38.000 -0.013 0.000 1.267 46 I HN 0.364 nan 8.210 nan 0.000 0.431 47 L N 6.008 127.282 121.223 0.084 0.000 2.313 47 L HA 0.553 4.893 4.340 0.000 0.000 0.283 47 L C 0.768 177.702 176.870 0.107 0.000 1.013 47 L CA -0.642 54.258 54.840 0.101 0.000 0.816 47 L CB 1.528 43.655 42.059 0.114 0.000 1.236 47 L HN 0.446 nan 8.230 nan 0.000 0.419 48 R N 3.729 124.275 120.500 0.078 0.000 3.039 48 R HA 0.190 4.530 4.340 0.000 0.000 0.336 48 R C -0.380 175.961 176.300 0.068 0.000 1.258 48 R CA -0.749 55.388 56.100 0.061 0.000 1.125 48 R CB 0.318 30.644 30.300 0.043 0.000 1.427 48 R HN 0.487 nan 8.270 nan 0.000 0.588 49 L N -1.144 120.138 121.223 0.098 0.000 2.706 49 L HA 0.049 4.389 4.340 0.000 0.000 0.282 49 L C 0.722 177.626 176.870 0.055 0.000 1.219 49 L CA 0.947 55.829 54.840 0.070 0.000 0.935 49 L CB -0.408 41.689 42.059 0.064 0.000 1.204 49 L HN 0.244 nan 8.230 nan 0.000 0.491 50 G N 3.878 112.698 108.800 0.034 0.000 2.645 50 G HA2 0.101 4.061 3.960 0.000 0.000 0.207 50 G HA3 0.101 4.061 3.960 0.000 0.000 0.207 50 G C 0.302 175.213 174.900 0.018 0.000 1.145 50 G CA 0.501 45.616 45.100 0.025 0.000 0.831 50 G HN 0.805 nan 8.290 nan 0.000 0.563 51 S N 0.683 116.390 115.700 0.013 0.000 2.549 51 S HA 0.464 4.934 4.470 0.000 0.000 0.297 51 S C -0.675 173.925 174.600 0.000 0.000 1.115 51 S CA -0.855 57.348 58.200 0.005 0.000 1.059 51 S CB 2.009 65.211 63.200 0.002 0.000 1.046 51 S HN 0.127 nan 8.310 nan 0.000 0.506 52 N N 1.657 120.351 118.700 -0.009 0.000 2.402 52 N HA 0.238 4.978 4.740 0.000 0.000 0.252 52 N C -0.969 174.529 175.510 -0.020 0.000 1.118 52 N CA -0.230 52.806 53.050 -0.023 0.000 0.945 52 N CB 0.165 38.632 38.487 -0.034 0.000 1.147 52 N HN 0.443 nan 8.380 nan 0.000 0.495 53 L N 1.355 122.567 121.223 -0.019 0.000 2.439 53 L HA 0.127 4.467 4.340 0.000 0.000 0.269 53 L C 0.955 177.815 176.870 -0.017 0.000 1.179 53 L CA 0.501 55.333 54.840 -0.013 0.000 0.828 53 L CB 0.923 42.977 42.059 -0.007 0.000 1.106 53 L HN 0.337 nan 8.230 nan 0.000 0.467 54 S N 2.476 118.168 115.700 -0.012 0.000 2.537 54 S HA 0.783 5.253 4.470 0.000 0.000 0.301 54 S C -1.028 173.568 174.600 -0.007 0.000 1.092 54 S CA -0.616 57.578 58.200 -0.011 0.000 1.048 54 S CB 1.012 64.206 63.200 -0.009 0.000 1.053 54 S HN 0.449 nan 8.310 nan 0.000 0.501 55 L N 3.607 124.828 121.223 -0.005 0.000 2.381 55 L HA 0.868 5.208 4.340 0.000 0.000 0.268 55 L C -1.105 175.766 176.870 0.003 0.000 0.997 55 L CA 0.092 54.932 54.840 -0.000 0.000 0.818 55 L CB 2.068 44.129 42.059 0.002 0.000 1.310 55 L HN 0.784 nan 8.230 nan 0.000 0.416 56 S N 3.691 119.395 115.700 0.007 0.000 2.541 56 S HA 0.711 5.181 4.470 0.000 0.000 0.271 56 S C -0.865 173.747 174.600 0.020 0.000 1.133 56 S CA -0.770 57.437 58.200 0.012 0.000 0.876 56 S CB 1.509 64.715 63.200 0.011 0.000 1.105 56 S HN 0.779 nan 8.310 nan 0.000 0.470 57 M N 2.589 122.205 119.600 0.027 0.000 2.209 57 M HA 0.793 5.273 4.480 0.000 0.000 0.355 57 M C -0.595 175.739 176.300 0.057 0.000 1.171 57 M CA -0.191 55.132 55.300 0.037 0.000 1.069 57 M CB 0.845 33.464 32.600 0.032 0.000 1.622 57 M HN 0.996 nan 8.290 nan 0.000 0.459 58 A N 5.261 128.131 122.820 0.083 0.000 2.380 58 A HA 0.999 5.319 4.320 0.000 0.000 0.315 58 A C -1.025 176.668 177.584 0.182 0.000 1.101 58 A CA -0.861 51.265 52.037 0.148 0.000 0.771 58 A CB 1.233 20.334 19.000 0.168 0.000 1.287 58 A HN 0.888 nan 8.150 nan 0.000 0.436 59 R N 0.707 121.321 120.500 0.191 0.000 2.626 59 R HA 0.434 4.775 4.340 0.000 0.000 0.274 59 R C -0.769 175.403 176.300 -0.214 0.000 1.031 59 R CA -0.920 55.206 56.100 0.044 0.000 0.898 59 R CB 1.803 32.102 30.300 -0.003 0.000 1.222 59 R HN 0.705 nan 8.270 nan 0.000 0.455 60 R N 1.275 121.474 120.500 -0.502 0.000 2.643 60 R HA 0.024 4.364 4.340 0.000 0.000 0.270 60 R C 0.012 176.045 176.300 -0.444 0.000 1.061 60 R CA -0.159 55.393 56.100 -0.914 0.000 1.107 60 R CB 0.404 30.310 30.300 -0.657 0.000 0.999 60 R HN 0.493 nan 8.270 nan 0.000 0.460 61 N N 3.214 121.677 118.700 -0.394 0.000 2.949 61 N HA 0.077 4.817 4.740 0.000 0.000 0.243 61 N C 0.137 175.557 175.510 -0.150 0.000 1.113 61 N CA -0.053 52.884 53.050 -0.188 0.000 0.980 61 N CB 0.093 38.511 38.487 -0.116 0.000 1.256 61 N HN 0.507 nan 8.380 nan 0.000 0.508 62 L N 0.960 122.103 121.223 -0.134 0.000 2.627 62 L HA 0.212 4.552 4.340 0.000 0.000 0.232 62 L C 0.185 177.019 176.870 -0.061 0.000 1.150 62 L CA 0.194 54.977 54.840 -0.095 0.000 0.917 62 L CB -0.140 41.864 42.059 -0.090 0.000 1.104 62 L HN 0.466 nan 8.230 nan 0.000 0.445 63 D N -3.737 116.631 120.400 -0.054 0.000 2.520 63 D HA 0.079 4.719 4.640 0.000 0.000 0.223 63 D C 0.710 176.992 176.300 -0.030 0.000 1.186 63 D CA -0.065 53.913 54.000 -0.037 0.000 0.821 63 D CB 0.575 41.355 40.800 -0.033 0.000 1.072 63 D HN 0.008 nan 8.370 nan 0.000 0.518 64 S N -0.199 115.481 115.700 -0.033 0.000 2.911 64 S HA 0.722 5.192 4.470 0.000 0.000 0.319 64 S C -0.751 173.837 174.600 -0.020 0.000 1.154 64 S CA -0.576 57.610 58.200 -0.023 0.000 0.857 64 S CB 0.794 63.982 63.200 -0.020 0.000 1.279 64 S HN 0.415 nan 8.310 nan 0.000 0.593 65 L N -0.838 120.379 121.223 -0.011 0.000 4.368 65 L HA 0.579 4.920 4.340 0.000 0.000 0.430 65 L C 0.626 177.498 176.870 0.003 0.000 1.098 65 L CA -0.207 54.630 54.840 -0.004 0.000 1.557 65 L CB -0.005 42.052 42.059 -0.003 0.000 1.638 65 L HN 0.575 nan 8.230 nan 0.000 0.622 66 E N 1.239 121.441 120.200 0.002 0.000 2.511 66 E HA 0.464 4.815 4.350 0.000 0.000 0.209 66 E C 0.478 177.084 176.600 0.010 0.000 0.986 66 E CA 0.453 56.857 56.400 0.006 0.000 0.974 66 E CB 1.331 31.033 29.700 0.004 0.000 1.030 66 E HN 0.419 nan 8.360 nan 0.000 0.490 67 A N 1.959 124.785 122.820 0.009 0.000 2.343 67 A HA 0.502 4.822 4.320 0.000 0.000 0.316 67 A C -0.120 177.478 177.584 0.024 0.000 1.104 67 A CA -0.755 51.290 52.037 0.014 0.000 0.768 67 A CB 0.657 19.661 19.000 0.008 0.000 1.213 67 A HN 0.080 nan 8.150 nan 0.000 0.456 68 R N 1.046 121.570 120.500 0.040 0.000 3.463 68 R HA -0.228 4.112 4.340 0.000 0.000 0.150 68 R C 1.384 177.740 176.300 0.094 0.000 0.738 68 R CA 0.488 56.631 56.100 0.073 0.000 0.847 68 R CB -0.017 30.332 30.300 0.081 0.000 1.077 68 R HN 1.041 nan 8.270 nan 0.000 0.301 69 A N 3.844 126.758 122.820 0.158 0.000 2.084 69 A HA -0.130 4.191 4.320 0.000 0.000 0.221 69 A C 0.257 177.893 177.584 0.086 0.000 1.161 69 A CA 1.270 53.415 52.037 0.180 0.000 0.653 69 A CB -0.121 19.109 19.000 0.383 0.000 0.802 69 A HN 0.495 nan 8.150 nan 0.000 0.457 70 F N -2.093 117.857 119.950 0.001 0.000 2.578 70 F HA 0.388 4.915 4.527 0.000 0.000 0.311 70 F C 0.058 175.859 175.800 0.001 0.000 1.094 70 F CA -1.161 56.840 58.000 0.001 0.000 0.923 70 F CB 1.468 40.469 39.000 0.001 0.000 1.230 70 F HN -0.144 nan 8.300 nan 0.000 0.450 71 Q N 1.839 121.722 119.800 0.139 0.000 2.534 71 Q HA 0.090 4.430 4.340 0.000 0.000 0.223 71 Q C -0.143 175.913 176.000 0.093 0.000 1.239 71 Q CA -0.061 55.791 55.803 0.081 0.000 0.936 71 Q CB 0.983 29.741 28.738 0.034 0.000 1.457 71 Q HN 0.563 nan 8.270 nan 0.000 0.547 72 S N 2.213 117.964 115.700 0.086 0.000 2.405 72 S HA 0.240 4.710 4.470 0.000 0.000 0.291 72 S C -0.362 174.262 174.600 0.039 0.000 1.137 72 S CA -0.262 57.975 58.200 0.061 0.000 1.061 72 S CB 0.191 63.419 63.200 0.047 0.000 1.001 72 S HN 0.309 nan 8.310 nan 0.000 0.507 73 T N 8.226 122.800 114.554 0.035 0.000 2.874 73 T HA 0.363 4.713 4.350 0.000 0.000 0.321 73 T C -2.658 172.053 174.700 0.018 0.000 1.075 73 T CA -1.210 60.904 62.100 0.024 0.000 0.966 73 T CB 1.118 69.999 68.868 0.022 0.000 1.001 73 T HN 0.390 nan 8.240 nan 0.000 0.476 74 P HA 0.072 nan 4.420 nan 0.000 0.263 74 P C -0.470 176.834 177.300 0.007 0.000 1.175 74 P CA 0.154 63.259 63.100 0.008 0.000 0.761 74 P CB 0.345 32.048 31.700 0.005 0.000 0.794 75 I N 2.659 123.232 120.570 0.006 0.000 2.359 75 I HA 0.202 4.373 4.170 0.000 0.000 0.294 75 I C 0.352 176.469 176.117 0.001 0.000 0.987 75 I CA -1.028 60.275 61.300 0.006 0.000 1.225 75 I CB 1.764 39.769 38.000 0.008 0.000 1.366 75 I HN 0.069 nan 8.210 nan 0.000 0.466 76 V N 8.363 128.277 119.914 0.000 0.000 2.405 76 V HA 0.197 4.317 4.120 0.000 0.000 0.264 76 V C -0.089 176.003 176.094 -0.004 0.000 1.048 76 V CA -0.091 62.207 62.300 -0.003 0.000 0.966 76 V CB 1.030 32.852 31.823 -0.002 0.000 1.015 76 V HN 0.449 nan 8.190 nan 0.000 0.477 77 V N 7.089 126.997 119.914 -0.009 0.000 2.333 77 V HA 0.301 4.421 4.120 0.000 0.000 0.274 77 V C 0.527 176.612 176.094 -0.015 0.000 1.028 77 V CA -0.392 61.902 62.300 -0.010 0.000 0.851 77 V CB 1.195 33.009 31.823 -0.015 0.000 1.000 77 V HN 0.926 nan 8.190 nan 0.000 0.456 78 Q N 4.555 124.351 119.800 -0.007 0.000 2.244 78 Q HA 0.298 4.639 4.340 0.000 0.000 0.239 78 Q C 0.468 176.466 176.000 -0.003 0.000 0.890 78 Q CA -0.132 55.667 55.803 -0.006 0.000 0.964 78 Q CB -0.265 28.472 28.738 -0.002 0.000 1.076 78 Q HN 0.842 nan 8.270 nan 0.000 0.447 79 M N -1.654 117.942 119.600 -0.008 0.000 2.247 79 M HA 0.161 4.641 4.480 0.000 0.000 0.318 79 M C -0.234 176.081 176.300 0.025 0.000 1.054 79 M CA 0.603 55.907 55.300 0.007 0.000 1.117 79 M CB 0.450 33.048 32.600 -0.004 0.000 1.515 79 M HN -0.107 nan 8.290 nan 0.000 0.442 80 T N 1.562 116.150 114.554 0.056 0.000 2.855 80 T HA 0.382 4.733 4.350 0.000 0.000 0.281 80 T C -0.324 174.467 174.700 0.151 0.000 1.007 80 T CA -0.967 61.177 62.100 0.073 0.000 1.009 80 T CB 1.488 70.373 68.868 0.028 0.000 0.983 80 T HN 0.552 nan 8.240 nan 0.000 0.455 81 K N 3.172 123.675 120.400 0.171 0.000 2.234 81 K HA 0.364 4.684 4.320 0.000 0.000 0.282 81 K C -0.756 175.827 176.600 -0.028 0.000 1.039 81 K CA -0.424 55.935 56.287 0.120 0.000 0.928 81 K CB 0.447 33.042 32.500 0.159 0.000 1.039 81 K HN 0.577 nan 8.250 nan 0.000 0.470 82 L N 3.301 124.452 121.223 -0.120 0.000 2.325 82 L HA 0.288 4.628 4.340 0.000 0.000 0.279 82 L C 1.075 177.891 176.870 -0.089 0.000 1.054 82 L CA -0.338 54.444 54.840 -0.097 0.000 0.804 82 L CB 1.699 43.687 42.059 -0.117 0.000 1.200 82 L HN 0.811 nan 8.230 nan 0.000 0.436 83 A N 1.868 124.653 122.820 -0.059 0.000 1.944 83 A HA 0.091 4.411 4.320 0.000 0.000 0.209 83 A C 0.948 178.507 177.584 -0.043 0.000 1.328 83 A CA 0.513 52.523 52.037 -0.045 0.000 0.693 83 A CB 0.221 19.203 19.000 -0.030 0.000 0.994 83 A HN 0.598 nan 8.150 nan 0.000 0.485 84 T N -1.715 112.816 114.554 -0.039 0.000 2.895 84 T HA 0.394 4.745 4.350 0.000 0.000 0.283 84 T C 0.753 175.429 174.700 -0.039 0.000 1.014 84 T CA 0.376 62.457 62.100 -0.032 0.000 1.037 84 T CB 1.470 70.325 68.868 -0.021 0.000 1.006 84 T HN 0.103 nan 8.240 nan 0.000 0.468 85 T N 2.237 116.775 114.554 -0.027 0.000 3.118 85 T HA 0.044 4.395 4.350 0.000 0.000 0.260 85 T C 1.501 176.193 174.700 -0.014 0.000 1.139 85 T CA 0.998 63.084 62.100 -0.023 0.000 1.085 85 T CB -0.168 68.701 68.868 0.002 0.000 0.934 85 T HN 0.767 nan 8.240 nan 0.000 0.518 86 E N 0.458 120.651 120.200 -0.012 0.000 2.347 86 E HA -0.056 4.294 4.350 0.000 0.000 0.196 86 E C 1.704 178.297 176.600 -0.012 0.000 1.008 86 E CA 0.669 57.067 56.400 -0.003 0.000 0.852 86 E CB 0.145 29.844 29.700 -0.001 0.000 0.783 86 E HN 0.588 nan 8.360 nan 0.000 0.505 87 E N 0.018 120.200 120.200 -0.031 0.000 2.418 87 E HA -0.031 4.319 4.350 0.000 0.000 0.197 87 E C 0.149 176.713 176.600 -0.060 0.000 1.026 87 E CA 0.010 56.386 56.400 -0.040 0.000 0.862 87 E CB 0.160 29.830 29.700 -0.049 0.000 0.799 87 E HN 0.275 nan 8.360 nan 0.000 0.518 88 L N 1.853 123.029 121.223 -0.079 0.000 2.436 88 L HA 0.200 4.541 4.340 0.000 0.000 0.265 88 L C -1.897 174.970 176.870 -0.005 0.000 1.168 88 L CA -1.972 52.789 54.840 -0.132 0.000 0.815 88 L CB -0.142 41.779 42.059 -0.229 0.000 1.109 88 L HN -0.152 nan 8.230 nan 0.000 0.462 89 P HA 0.114 nan 4.420 nan 0.000 0.274 89 P C -0.237 177.229 177.300 0.278 0.000 1.256 89 P CA -0.455 62.740 63.100 0.157 0.000 0.795 89 P CB 0.657 32.474 31.700 0.193 0.000 1.038 90 D N -0.704 119.810 120.400 0.190 0.000 2.117 90 D HA -0.059 4.582 4.640 0.000 0.000 0.198 90 D C 0.293 176.687 176.300 0.156 0.000 0.982 90 D CA 1.386 55.480 54.000 0.157 0.000 0.828 90 D CB 0.245 41.097 40.800 0.086 0.000 0.967 90 D HN 0.402 nan 8.370 nan 0.000 0.464 91 E N -1.391 118.920 120.200 0.184 0.000 2.277 91 E HA 0.527 4.877 4.350 0.000 0.000 0.266 91 E C -0.995 175.771 176.600 0.277 0.000 0.901 91 E CA -0.748 55.712 56.400 0.099 0.000 0.782 91 E CB 2.222 32.030 29.700 0.180 0.000 1.228 91 E HN -0.010 nan 8.360 nan 0.000 0.424 92 F N -1.265 118.801 119.950 0.193 0.000 2.919 92 F HA 0.279 4.806 4.527 0.000 0.000 0.330 92 F C -1.761 174.058 175.800 0.030 0.000 1.136 92 F CA -1.400 56.703 58.000 0.171 0.000 0.901 92 F CB -0.006 39.056 39.000 0.104 0.000 1.321 92 F HN 0.133 nan 8.300 nan 0.000 0.449 93 V N 0.296 120.361 119.914 0.252 0.000 2.483 93 V HA 0.900 5.020 4.120 0.000 0.000 0.295 93 V C -0.925 175.301 176.094 0.219 0.000 1.035 93 V CA -0.924 61.423 62.300 0.079 0.000 0.896 93 V CB 1.139 32.952 31.823 -0.017 0.000 0.986 93 V HN 0.911 nan 8.190 nan 0.000 0.447 94 V N 5.086 125.086 119.914 0.144 0.000 2.384 94 V HA 0.381 4.501 4.120 0.000 0.000 0.287 94 V C 0.153 176.292 176.094 0.076 0.000 1.020 94 V CA -0.549 61.844 62.300 0.154 0.000 0.850 94 V CB 1.588 33.511 31.823 0.167 0.000 0.987 94 V HN 0.783 nan 8.190 nan 0.000 0.436 95 V N 4.136 124.093 119.914 0.071 0.000 2.299 95 V HA 0.137 4.257 4.120 0.000 0.000 0.255 95 V C 0.777 176.897 176.094 0.043 0.000 1.100 95 V CA -0.190 62.137 62.300 0.045 0.000 0.938 95 V CB 0.601 32.449 31.823 0.042 0.000 1.139 95 V HN 0.970 nan 8.190 nan 0.000 0.490 96 T N 4.827 119.401 114.554 0.034 0.000 2.771 96 T HA 0.225 4.575 4.350 0.000 0.000 0.277 96 T C 0.767 175.482 174.700 0.025 0.000 0.919 96 T CA 0.101 62.219 62.100 0.030 0.000 1.163 96 T CB 0.319 69.199 68.868 0.021 0.000 0.876 96 T HN 0.770 nan 8.240 nan 0.000 0.545 97 A N 4.977 127.815 122.820 0.030 0.000 2.805 97 A HA 0.357 4.678 4.320 0.000 0.000 0.301 97 A C 0.687 178.282 177.584 0.019 0.000 1.557 97 A CA -0.645 51.406 52.037 0.024 0.000 1.254 97 A CB -0.203 18.814 19.000 0.028 0.000 1.114 97 A HN 0.654 nan 8.150 nan 0.000 0.553 98 K N 0.000 120.408 120.400 0.013 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.293 56.287 0.010 0.000 0.838 98 K CB 0.000 32.504 32.500 0.006 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543