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 3e1a_1_I DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.190 176.300 -0.183 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 V N 1.127 120.953 119.914 -0.146 0.000 3.188 2 V HA 0.309 4.429 4.120 0.000 0.000 0.258 2 V C -0.375 175.660 176.094 -0.097 0.000 1.702 2 V CA 1.455 63.694 62.300 -0.101 0.000 1.020 2 V CB 0.846 32.652 31.823 -0.029 0.000 0.884 2 V HN 0.459 nan 8.190 nan 0.000 0.399 3 T N 4.490 118.979 114.554 -0.108 0.000 2.733 3 T HA 0.467 4.817 4.350 0.000 0.000 0.294 3 T C -0.028 174.597 174.700 -0.124 0.000 0.956 3 T CA -0.155 61.886 62.100 -0.097 0.000 0.987 3 T CB 0.863 69.676 68.868 -0.092 0.000 0.920 3 T HN 0.134 nan 8.240 nan 0.000 0.470 4 I N 4.489 124.996 120.570 -0.106 0.000 2.573 4 I HA 0.200 4.370 4.170 0.000 0.000 0.295 4 I C 0.708 176.743 176.117 -0.137 0.000 1.141 4 I CA 0.558 61.790 61.300 -0.113 0.000 1.364 4 I CB -1.166 36.791 38.000 -0.073 0.000 1.447 4 I HN 0.558 nan 8.210 nan 0.000 0.571 5 R N 5.153 125.548 120.500 -0.175 0.000 2.698 5 R HA 0.531 4.871 4.340 0.000 0.000 0.275 5 R C -1.034 175.109 176.300 -0.262 0.000 1.001 5 R CA -0.826 55.150 56.100 -0.205 0.000 0.896 5 R CB 1.875 32.068 30.300 -0.178 0.000 1.218 5 R HN 0.419 nan 8.270 nan 0.000 0.462 6 L N 3.417 124.438 121.223 -0.336 0.000 2.513 6 L HA 0.197 4.537 4.340 0.000 0.000 0.272 6 L C 0.578 177.248 176.870 -0.334 0.000 1.187 6 L CA -0.102 54.478 54.840 -0.432 0.000 0.895 6 L CB 0.774 42.381 42.059 -0.754 0.000 1.147 6 L HN 0.753 nan 8.230 nan 0.000 0.483 7 A N 4.681 127.349 122.820 -0.254 0.000 2.540 7 A HA 0.076 4.396 4.320 0.000 0.000 0.239 7 A C 1.102 178.633 177.584 -0.087 0.000 1.061 7 A CA -0.137 51.801 52.037 -0.165 0.000 0.758 7 A CB 0.009 18.918 19.000 -0.151 0.000 0.991 7 A HN 0.848 nan 8.150 nan 0.000 0.502 8 R N 0.978 121.450 120.500 -0.047 0.000 2.387 8 R HA -0.062 4.278 4.340 0.000 0.000 0.203 8 R C 0.671 177.034 176.300 0.105 0.000 1.121 8 R CA 0.199 56.297 56.100 -0.003 0.000 1.129 8 R CB -0.526 29.765 30.300 -0.015 0.000 0.905 8 R HN 0.835 nan 8.270 nan 0.000 0.477 9 H N 0.415 119.541 119.070 0.093 0.000 2.745 9 H HA 0.056 4.612 4.556 0.000 0.000 0.373 9 H C 0.619 176.077 175.328 0.218 0.000 1.226 9 H CA 1.203 57.339 56.048 0.147 0.000 1.435 9 H CB 0.738 30.594 29.762 0.157 0.000 1.461 9 H HN 0.392 nan 8.280 nan 0.000 0.616 10 G N 1.531 109.882 108.800 -0.749 0.000 2.387 10 G HA2 -0.023 3.937 3.960 0.000 0.000 0.270 10 G HA3 -0.023 3.937 3.960 0.000 0.000 0.270 10 G C 0.921 175.748 174.900 -0.123 0.000 0.957 10 G CA 1.019 45.916 45.100 -0.339 0.000 1.352 10 G HN 1.459 nan 8.290 nan 0.000 0.457 11 A N -0.421 122.332 122.820 -0.112 0.000 1.315 11 A HA -0.302 4.018 4.320 0.000 0.000 0.333 11 A C 1.403 178.926 177.584 -0.102 0.000 1.730 11 A CA 2.682 54.640 52.037 -0.131 0.000 1.091 11 A CB -1.451 17.421 19.000 -0.213 0.000 1.471 11 A HN 1.756 nan 8.150 nan 0.000 0.722 12 K N 0.168 120.485 120.400 -0.138 0.000 2.102 12 K HA 0.506 4.826 4.320 0.000 0.000 0.244 12 K C 1.125 177.696 176.600 -0.048 0.000 1.021 12 K CA 0.433 56.675 56.287 -0.074 0.000 0.913 12 K CB 0.596 33.054 32.500 -0.070 0.000 1.062 12 K HN 0.557 nan 8.250 nan 0.000 0.485 13 K N 1.003 121.390 120.400 -0.022 0.000 2.063 13 K HA -0.110 4.211 4.320 0.000 0.000 0.208 13 K C -0.194 176.416 176.600 0.016 0.000 1.048 13 K CA 1.300 57.587 56.287 -0.001 0.000 0.928 13 K CB 0.137 32.637 32.500 -0.001 0.000 0.713 13 K HN 0.317 nan 8.250 nan 0.000 0.442 14 R N 2.319 122.827 120.500 0.014 0.000 2.538 14 R HA 0.025 4.365 4.340 0.000 0.000 0.282 14 R C -2.200 174.125 176.300 0.041 0.000 1.009 14 R CA -1.235 54.886 56.100 0.035 0.000 1.063 14 R CB -0.035 30.288 30.300 0.039 0.000 0.945 14 R HN 0.258 nan 8.270 nan 0.000 0.414 15 P HA -0.067 nan 4.420 nan 0.000 0.257 15 P C -1.025 176.006 177.300 -0.447 0.000 1.269 15 P CA 0.623 63.627 63.100 -0.160 0.000 1.122 15 P CB -0.196 31.501 31.700 -0.005 0.000 1.285 16 F N 6.188 125.830 119.950 -0.512 0.000 2.676 16 F HA 0.357 4.884 4.527 0.000 0.000 0.371 16 F C -0.804 174.940 175.800 -0.094 0.000 1.141 16 F CA -0.546 57.268 58.000 -0.311 0.000 1.133 16 F CB 0.814 39.778 39.000 -0.059 0.000 1.376 16 F HN 0.199 nan 8.300 nan 0.000 0.491 17 Y N 1.692 121.841 120.300 -0.252 0.000 2.840 17 Y HA 0.673 5.223 4.550 0.000 0.000 0.324 17 Y C -1.292 174.506 175.900 -0.169 0.000 1.378 17 Y CA -1.652 56.373 58.100 -0.125 0.000 1.077 17 Y CB 0.640 39.073 38.460 -0.046 0.000 1.361 17 Y HN 0.455 nan 8.280 nan 0.000 0.459 18 Q N 0.314 120.208 119.800 0.157 0.000 2.882 18 Q HA 0.800 5.140 4.340 0.000 0.000 0.315 18 Q C -2.054 173.919 176.000 -0.044 0.000 1.004 18 Q CA -1.221 54.639 55.803 0.094 0.000 0.777 18 Q CB 2.661 31.449 28.738 0.084 0.000 1.506 18 Q HN 0.845 nan 8.270 nan 0.000 0.489 19 V N 1.463 121.339 119.914 -0.063 0.000 2.483 19 V HA 0.764 4.885 4.120 0.000 0.000 0.295 19 V C -0.696 175.304 176.094 -0.157 0.000 1.035 19 V CA -0.195 62.018 62.300 -0.144 0.000 0.896 19 V CB 1.465 33.212 31.823 -0.127 0.000 0.986 19 V HN 0.719 nan 8.190 nan 0.000 0.447 20 V N 4.071 123.844 119.914 -0.235 0.000 3.102 20 V HA 0.715 4.835 4.120 0.000 0.000 0.312 20 V C -0.553 175.406 176.094 -0.224 0.000 1.135 20 V CA -0.831 61.289 62.300 -0.300 0.000 1.022 20 V CB 1.707 33.143 31.823 -0.645 0.000 1.056 20 V HN 0.878 nan 8.190 nan 0.000 0.436 21 V N 2.391 122.180 119.914 -0.208 0.000 2.304 21 V HA 0.881 5.001 4.120 0.000 0.000 0.269 21 V C 0.305 176.256 176.094 -0.238 0.000 1.036 21 V CA 0.783 62.910 62.300 -0.288 0.000 0.840 21 V CB -0.030 31.469 31.823 -0.540 0.000 1.036 21 V HN 1.722 nan 8.190 nan 0.000 0.466 22 A N 4.482 127.196 122.820 -0.176 0.000 2.564 22 A HA 0.726 5.046 4.320 0.000 0.000 0.288 22 A C -0.829 176.709 177.584 -0.077 0.000 1.164 22 A CA -0.897 51.086 52.037 -0.090 0.000 0.712 22 A CB 1.037 19.966 19.000 -0.119 0.000 1.303 22 A HN 0.686 nan 8.150 nan 0.000 0.418 23 D N 0.694 121.072 120.400 -0.037 0.000 2.506 23 D HA 0.245 4.885 4.640 0.000 0.000 0.234 23 D C 1.313 177.586 176.300 -0.045 0.000 1.143 23 D CA 1.184 55.164 54.000 -0.032 0.000 0.871 23 D CB 1.021 41.816 40.800 -0.009 0.000 1.190 23 D HN 0.475 nan 8.370 nan 0.000 0.459 24 S N 2.252 117.929 115.700 -0.039 0.000 2.356 24 S HA -0.130 4.340 4.470 0.000 0.000 0.223 24 S C 0.642 175.219 174.600 -0.039 0.000 1.032 24 S CA 0.786 58.962 58.200 -0.040 0.000 1.005 24 S CB 0.110 63.292 63.200 -0.031 0.000 0.867 24 S HN 0.353 nan 8.310 nan 0.000 0.449 25 R N 2.550 123.033 120.500 -0.029 0.000 2.343 25 R HA 0.188 4.528 4.340 0.000 0.000 0.326 25 R C -0.265 176.018 176.300 -0.029 0.000 1.055 25 R CA -0.018 56.066 56.100 -0.027 0.000 0.961 25 R CB -0.021 30.269 30.300 -0.018 0.000 0.978 25 R HN 0.256 nan 8.270 nan 0.000 0.443 26 N N 2.619 121.296 118.700 -0.039 0.000 3.301 26 N HA 0.104 4.844 4.740 0.000 0.000 0.289 26 N C -0.965 174.526 175.510 -0.032 0.000 1.343 26 N CA -0.092 52.929 53.050 -0.049 0.000 1.136 26 N CB 0.795 39.232 38.487 -0.083 0.000 1.402 26 N HN 0.604 nan 8.380 nan 0.000 0.516 27 A N 1.890 124.705 122.820 -0.007 0.000 2.440 27 A HA 0.084 4.404 4.320 0.000 0.000 0.251 27 A C 1.625 179.228 177.584 0.033 0.000 1.089 27 A CA -0.484 51.560 52.037 0.012 0.000 0.779 27 A CB 0.392 19.402 19.000 0.017 0.000 1.022 27 A HN 0.753 nan 8.150 nan 0.000 0.492 28 R N 1.532 122.056 120.500 0.040 0.000 2.133 28 R HA -0.205 4.135 4.340 0.000 0.000 0.247 28 R C 0.584 176.935 176.300 0.085 0.000 1.151 28 R CA 2.313 58.450 56.100 0.061 0.000 0.971 28 R CB -0.172 30.170 30.300 0.071 0.000 0.866 28 R HN 0.664 nan 8.270 nan 0.000 0.447 29 N N -0.253 118.497 118.700 0.083 0.000 2.238 29 N HA 0.128 4.868 4.740 0.000 0.000 0.235 29 N C 0.262 175.828 175.510 0.094 0.000 1.209 29 N CA 0.157 53.264 53.050 0.096 0.000 0.879 29 N CB 1.021 39.546 38.487 0.062 0.000 1.136 29 N HN 0.363 nan 8.380 nan 0.000 0.517 30 G N 0.812 109.674 108.800 0.104 0.000 3.340 30 G HA2 -0.030 3.930 3.960 0.000 0.000 0.240 30 G HA3 -0.030 3.930 3.960 0.000 0.000 0.240 30 G C 0.006 174.944 174.900 0.062 0.000 1.327 30 G CA -0.401 44.738 45.100 0.066 0.000 1.170 30 G HN 0.424 nan 8.290 nan 0.000 0.520 31 R N -0.692 119.834 120.500 0.042 0.000 2.386 31 R HA -0.205 4.135 4.340 0.000 0.000 0.304 31 R C -0.521 175.775 176.300 -0.007 0.000 1.063 31 R CA 0.307 56.380 56.100 -0.044 0.000 0.959 31 R CB -1.494 28.773 30.300 -0.056 0.000 2.634 31 R HN 0.489 nan 8.270 nan 0.000 0.513 32 F N 1.951 121.859 119.950 -0.069 0.000 2.509 32 F HA 0.584 5.111 4.527 0.000 0.000 0.334 32 F C 1.066 176.789 175.800 -0.130 0.000 1.060 32 F CA -1.278 56.655 58.000 -0.111 0.000 0.997 32 F CB 0.689 39.624 39.000 -0.109 0.000 1.271 32 F HN 0.069 nan 8.300 nan 0.000 0.488 33 I N -0.092 120.480 120.570 0.003 0.000 2.272 33 I HA 0.030 4.200 4.170 0.000 0.000 0.235 33 I C 0.457 176.565 176.117 -0.016 0.000 1.071 33 I CA 0.686 61.893 61.300 -0.155 0.000 1.374 33 I CB -0.170 37.571 38.000 -0.431 0.000 1.121 33 I HN 0.778 nan 8.210 nan 0.000 0.420 34 E N 1.492 121.747 120.200 0.090 0.000 2.367 34 E HA 0.356 4.706 4.350 0.000 0.000 0.273 34 E C -0.760 176.014 176.600 0.291 0.000 0.903 34 E CA -1.000 55.547 56.400 0.245 0.000 0.764 34 E CB 1.210 31.049 29.700 0.232 0.000 1.252 34 E HN 0.194 nan 8.360 nan 0.000 0.446 35 R N 1.328 122.020 120.500 0.319 0.000 3.247 35 R HA 0.123 4.463 4.340 0.000 0.000 0.212 35 R C 1.005 177.377 176.300 0.120 0.000 1.604 35 R CA 0.096 56.286 56.100 0.151 0.000 1.279 35 R CB -0.399 30.007 30.300 0.177 0.000 1.277 35 R HN 0.461 nan 8.270 nan 0.000 0.669 36 V N -0.810 119.149 119.914 0.074 0.000 3.186 36 V HA 0.137 4.257 4.120 0.000 0.000 0.270 36 V C 0.833 176.968 176.094 0.068 0.000 1.149 36 V CA 0.946 63.297 62.300 0.085 0.000 1.160 36 V CB -0.829 31.026 31.823 0.053 0.000 0.758 36 V HN 0.758 nan 8.190 nan 0.000 0.516 37 G N -0.355 108.487 108.800 0.069 0.000 2.441 37 G HA2 0.559 4.519 3.960 0.000 0.000 0.294 37 G HA3 0.559 4.519 3.960 0.000 0.000 0.294 37 G C -1.314 173.690 174.900 0.174 0.000 1.393 37 G CA -0.412 44.728 45.100 0.066 0.000 0.796 37 G HN 0.673 nan 8.290 nan 0.000 0.494 38 F N -2.006 117.986 119.950 0.069 0.000 2.654 38 F HA 0.937 5.464 4.527 0.000 0.000 0.334 38 F C -1.206 174.705 175.800 0.185 0.000 1.078 38 F CA -2.050 56.003 58.000 0.088 0.000 0.986 38 F CB 2.378 41.405 39.000 0.045 0.000 1.362 38 F HN 0.547 nan 8.300 nan 0.000 0.498 39 F N 2.126 122.185 119.950 0.181 0.000 3.395 39 F HA 0.333 4.860 4.527 0.000 0.000 0.382 39 F C -1.181 174.652 175.800 0.056 0.000 1.264 39 F CA -0.630 57.408 58.000 0.062 0.000 1.277 39 F CB 0.527 39.573 39.000 0.076 0.000 1.780 39 F HN 0.549 nan 8.300 nan 0.000 0.691 40 N N 7.319 125.965 118.700 -0.091 0.000 2.447 40 N HA 0.082 4.822 4.740 0.000 0.000 0.263 40 N C -1.663 173.669 175.510 -0.297 0.000 1.226 40 N CA -0.432 52.544 53.050 -0.124 0.000 0.906 40 N CB 1.289 39.738 38.487 -0.065 0.000 1.060 40 N HN 0.409 nan 8.380 nan 0.000 0.468 41 P HA -0.030 nan 4.420 nan 0.000 0.223 41 P C 0.084 177.388 177.300 0.006 0.000 1.151 41 P CA 0.943 64.029 63.100 -0.022 0.000 0.787 41 P CB 0.260 31.922 31.700 -0.064 0.000 0.788 42 I N -4.477 116.047 120.570 -0.076 0.000 2.828 42 I HA 0.660 4.830 4.170 0.000 0.000 0.302 42 I C -0.441 175.617 176.117 -0.098 0.000 1.101 42 I CA -2.775 58.501 61.300 -0.040 0.000 1.031 42 I CB 0.559 38.566 38.000 0.012 0.000 1.231 42 I HN -0.238 nan 8.210 nan 0.000 0.427 43 A N 2.976 125.756 122.820 -0.066 0.000 2.532 43 A HA 0.408 4.728 4.320 0.000 0.000 0.269 43 A C 0.941 178.499 177.584 -0.043 0.000 1.079 43 A CA 0.943 52.944 52.037 -0.060 0.000 0.800 43 A CB -0.935 18.049 19.000 -0.026 0.000 1.000 43 A HN 1.308 nan 8.150 nan 0.000 0.522 44 S N 0.435 116.104 115.700 -0.052 0.000 2.551 44 S HA 0.180 4.650 4.470 0.000 0.000 0.276 44 S C 0.688 175.271 174.600 -0.028 0.000 1.051 44 S CA 0.537 58.717 58.200 -0.033 0.000 1.377 44 S CB -0.278 62.904 63.200 -0.031 0.000 1.208 44 S HN 0.816 nan 8.310 nan 0.000 0.656 45 E N 1.612 121.789 120.200 -0.038 0.000 4.570 45 E HA -0.402 3.948 4.350 0.000 0.000 0.259 45 E C 1.209 177.797 176.600 -0.021 0.000 0.782 45 E CA 1.951 58.332 56.400 -0.031 0.000 1.422 45 E CB -1.690 27.997 29.700 -0.021 0.000 1.734 45 E HN 0.868 nan 8.360 nan 0.000 0.390 46 K N 1.656 122.047 120.400 -0.014 0.000 2.211 46 K HA -0.043 4.277 4.320 0.000 0.000 0.204 46 K C 1.093 177.697 176.600 0.006 0.000 1.047 46 K CA 1.640 57.925 56.287 -0.003 0.000 0.935 46 K CB 0.128 32.627 32.500 -0.001 0.000 0.728 46 K HN 0.106 nan 8.250 nan 0.000 0.452 47 E N 0.740 120.945 120.200 0.008 0.000 2.393 47 E HA 0.133 4.483 4.350 0.000 0.000 0.265 47 E C -1.554 175.071 176.600 0.042 0.000 0.941 47 E CA -0.979 55.442 56.400 0.035 0.000 0.801 47 E CB 1.564 31.294 29.700 0.050 0.000 1.313 47 E HN 0.141 nan 8.360 nan 0.000 0.435 48 E N 0.237 120.494 120.200 0.094 0.000 2.168 48 E HA 0.103 4.453 4.350 0.000 0.000 0.254 48 E C 0.805 177.422 176.600 0.028 0.000 1.228 48 E CA 0.819 57.269 56.400 0.084 0.000 0.956 48 E CB -0.026 29.779 29.700 0.174 0.000 1.031 48 E HN 0.627 nan 8.360 nan 0.000 0.441 49 G N 3.309 112.072 108.800 -0.061 0.000 2.433 49 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 49 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 49 G C 1.046 175.809 174.900 -0.229 0.000 1.186 49 G CA 1.176 46.192 45.100 -0.141 0.000 0.779 49 G HN 0.634 nan 8.290 nan 0.000 0.543 50 T N -2.814 111.618 114.554 -0.203 0.000 3.288 50 T HA 0.360 4.710 4.350 0.000 0.000 0.293 50 T C 0.681 175.274 174.700 -0.178 0.000 1.008 50 T CA -0.591 61.437 62.100 -0.120 0.000 0.929 50 T CB 0.345 69.191 68.868 -0.038 0.000 1.152 50 T HN 0.076 nan 8.240 nan 0.000 0.517 51 R N 2.552 122.771 120.500 -0.467 0.000 2.816 51 R HA 0.208 4.548 4.340 0.000 0.000 0.344 51 R C -0.007 176.046 176.300 -0.412 0.000 1.065 51 R CA -0.156 55.586 56.100 -0.597 0.000 0.995 51 R CB -1.541 28.080 30.300 -1.132 0.000 0.984 51 R HN 0.532 nan 8.270 nan 0.000 0.435 52 L N 1.734 122.851 121.223 -0.178 0.000 2.476 52 L HA 0.173 4.513 4.340 0.000 0.000 0.264 52 L C 0.448 177.296 176.870 -0.038 0.000 1.224 52 L CA 0.138 54.935 54.840 -0.071 0.000 0.821 52 L CB 0.378 42.420 42.059 -0.028 0.000 1.101 52 L HN 0.528 nan 8.230 nan 0.000 0.488 53 D N 0.595 121.012 120.400 0.028 0.000 2.473 53 D HA 0.166 4.806 4.640 0.000 0.000 0.253 53 D C 0.319 176.672 176.300 0.089 0.000 1.233 53 D CA -0.553 53.484 54.000 0.063 0.000 0.908 53 D CB 1.646 42.505 40.800 0.097 0.000 1.170 53 D HN 0.314 nan 8.370 nan 0.000 0.558 54 L N 3.809 125.074 121.223 0.070 0.000 2.013 54 L HA -0.137 4.203 4.340 0.000 0.000 0.212 54 L C 1.346 178.279 176.870 0.104 0.000 1.073 54 L CA 1.995 56.880 54.840 0.074 0.000 0.753 54 L CB -0.140 41.947 42.059 0.047 0.000 0.890 54 L HN 0.471 nan 8.230 nan 0.000 0.432 55 D N -1.063 119.392 120.400 0.091 0.000 2.350 55 D HA -0.132 4.508 4.640 0.000 0.000 0.216 55 D C 1.816 178.199 176.300 0.140 0.000 0.968 55 D CA 0.720 54.766 54.000 0.078 0.000 0.894 55 D CB 0.085 40.916 40.800 0.051 0.000 0.909 55 D HN 0.503 nan 8.370 nan 0.000 0.520 56 R N -0.258 120.379 120.500 0.228 0.000 2.307 56 R HA 0.272 4.612 4.340 0.000 0.000 0.200 56 R C 1.818 178.378 176.300 0.433 0.000 0.893 56 R CA -0.021 56.306 56.100 0.380 0.000 1.042 56 R CB 0.984 31.445 30.300 0.267 0.000 1.059 56 R HN 0.147 nan 8.270 nan 0.000 0.530 57 I N -0.537 120.210 120.570 0.294 0.000 4.471 57 I HA 0.135 4.305 4.170 0.000 0.000 0.326 57 I C 1.756 177.956 176.117 0.138 0.000 1.300 57 I CA 0.224 61.662 61.300 0.230 0.000 1.237 57 I CB 0.433 38.521 38.000 0.147 0.000 1.195 57 I HN 0.005 nan 8.210 nan 0.000 0.427 58 A N 1.198 124.100 122.820 0.137 0.000 1.877 58 A HA -0.272 4.048 4.320 0.000 0.000 0.216 58 A C 2.069 179.666 177.584 0.021 0.000 1.186 58 A CA 1.914 53.995 52.037 0.074 0.000 0.620 58 A CB -1.088 17.951 19.000 0.065 0.000 0.822 58 A HN 0.691 nan 8.150 nan 0.000 0.443 59 H N -2.722 116.242 119.070 -0.178 0.000 2.566 59 H HA -0.129 4.427 4.556 0.000 0.000 0.285 59 H C 1.239 176.160 175.328 -0.679 0.000 1.041 59 H CA 1.070 56.883 56.048 -0.393 0.000 1.207 59 H CB -0.538 28.962 29.762 -0.435 0.000 1.353 59 H HN 0.766 nan 8.280 nan 0.000 0.604 60 W N -0.304 120.831 121.300 -0.275 0.000 2.798 60 W HA 0.165 4.825 4.660 0.000 0.000 0.260 60 W C 2.511 178.974 176.519 -0.095 0.000 1.165 60 W CA 0.217 57.431 57.345 -0.218 0.000 1.501 60 W CB -0.040 29.273 29.460 -0.245 0.000 1.023 60 W HN -0.076 nan 8.180 nan 0.000 0.615 61 V N 0.898 120.864 119.914 0.086 0.000 2.252 61 V HA -0.231 3.889 4.120 0.000 0.000 0.249 61 V C 1.966 178.069 176.094 0.015 0.000 1.056 61 V CA 2.144 64.474 62.300 0.050 0.000 1.022 61 V CB -1.521 30.326 31.823 0.040 0.000 0.641 61 V HN 0.318 nan 8.190 nan 0.000 0.445 62 G N -1.578 107.209 108.800 -0.020 0.000 3.375 62 G HA2 0.077 4.037 3.960 0.000 0.000 0.247 62 G HA3 0.077 4.037 3.960 0.000 0.000 0.247 62 G C 0.930 175.799 174.900 -0.050 0.000 1.343 62 G CA 0.071 45.152 45.100 -0.031 0.000 1.368 62 G HN 0.384 nan 8.290 nan 0.000 0.549 63 Q N -0.836 118.950 119.800 -0.023 0.000 2.536 63 Q HA 0.204 4.544 4.340 0.000 0.000 0.212 63 Q C 1.207 177.239 176.000 0.054 0.000 0.743 63 Q CA 1.191 56.991 55.803 -0.005 0.000 0.929 63 Q CB 0.815 29.531 28.738 -0.036 0.000 1.313 63 Q HN 0.565 nan 8.270 nan 0.000 0.524 64 G N 0.538 109.388 108.800 0.083 0.000 3.136 64 G HA2 0.113 4.073 3.960 0.000 0.000 0.221 64 G HA3 0.113 4.073 3.960 0.000 0.000 0.221 64 G C -0.083 174.863 174.900 0.076 0.000 0.961 64 G CA -0.056 45.085 45.100 0.068 0.000 0.983 64 G HN 0.436 nan 8.290 nan 0.000 0.648 65 A N 1.517 124.401 122.820 0.107 0.000 2.563 65 A HA 0.483 4.803 4.320 0.000 0.000 0.256 65 A C 1.162 178.763 177.584 0.029 0.000 1.056 65 A CA 1.433 53.516 52.037 0.076 0.000 0.775 65 A CB -0.288 18.783 19.000 0.119 0.000 0.973 65 A HN 1.608 nan 8.150 nan 0.000 0.516 66 T N 0.972 115.528 114.554 0.003 0.000 2.913 66 T HA 0.595 4.945 4.350 0.000 0.000 0.287 66 T C -0.036 174.645 174.700 -0.031 0.000 1.008 66 T CA -0.540 61.552 62.100 -0.014 0.000 1.067 66 T CB 1.141 69.997 68.868 -0.020 0.000 0.996 66 T HN 0.742 nan 8.240 nan 0.000 0.513 67 I N 1.821 122.370 120.570 -0.034 0.000 2.439 67 I HA 0.397 4.567 4.170 0.000 0.000 0.285 67 I C 0.127 176.208 176.117 -0.059 0.000 1.021 67 I CA -0.621 60.650 61.300 -0.048 0.000 1.091 67 I CB 1.756 39.735 38.000 -0.036 0.000 1.242 67 I HN 0.854 nan 8.210 nan 0.000 0.439 68 S N 4.411 120.061 115.700 -0.083 0.000 2.537 68 S HA -0.042 4.428 4.470 0.000 0.000 0.286 68 S C 1.039 175.586 174.600 -0.088 0.000 1.299 68 S CA 0.166 58.310 58.200 -0.094 0.000 1.067 68 S CB 0.719 63.841 63.200 -0.131 0.000 0.864 68 S HN 0.842 nan 8.310 nan 0.000 0.494 69 D N 3.190 123.546 120.400 -0.072 0.000 2.315 69 D HA -0.114 4.526 4.640 0.000 0.000 0.211 69 D C 1.624 177.879 176.300 -0.076 0.000 0.977 69 D CA 1.217 55.181 54.000 -0.061 0.000 0.894 69 D CB 0.170 40.941 40.800 -0.049 0.000 0.910 69 D HN 0.498 nan 8.370 nan 0.000 0.490 70 R N -1.139 119.292 120.500 -0.115 0.000 2.299 70 R HA 0.151 4.491 4.340 0.000 0.000 0.197 70 R C 1.452 177.624 176.300 -0.213 0.000 0.971 70 R CA 0.190 56.196 56.100 -0.158 0.000 1.030 70 R CB 0.344 30.517 30.300 -0.212 0.000 0.932 70 R HN 0.150 nan 8.270 nan 0.000 0.477 71 V N -1.363 118.444 119.914 -0.178 0.000 2.939 71 V HA 0.207 4.327 4.120 0.000 0.000 0.228 71 V C 2.022 178.071 176.094 -0.075 0.000 1.162 71 V CA 0.735 62.935 62.300 -0.167 0.000 1.222 71 V CB -0.934 30.790 31.823 -0.165 0.000 1.053 71 V HN 0.216 nan 8.190 nan 0.000 0.504 72 A N 1.203 123.987 122.820 -0.060 0.000 1.836 72 A HA -0.455 3.865 4.320 0.000 0.000 0.269 72 A C 2.297 179.875 177.584 -0.010 0.000 2.597 72 A CA 3.985 56.003 52.037 -0.032 0.000 0.810 72 A CB -1.559 17.422 19.000 -0.032 0.000 0.833 72 A HN 1.026 nan 8.150 nan 0.000 0.542 73 A N -0.261 122.560 122.820 0.001 0.000 1.986 73 A HA -0.102 4.218 4.320 0.000 0.000 0.220 73 A C 2.166 179.767 177.584 0.029 0.000 1.171 73 A CA 2.039 54.087 52.037 0.018 0.000 0.640 73 A CB -0.915 18.102 19.000 0.028 0.000 0.811 73 A HN 1.479 nan 8.150 nan 0.000 0.451 74 L N -2.468 118.782 121.223 0.046 0.000 2.275 74 L HA 0.072 4.412 4.340 0.000 0.000 0.215 74 L C 2.113 178.999 176.870 0.026 0.000 1.119 74 L CA 1.543 56.417 54.840 0.056 0.000 0.790 74 L CB -0.365 41.763 42.059 0.115 0.000 0.919 74 L HN 0.299 nan 8.230 nan 0.000 0.443 75 I N 0.028 120.607 120.570 0.015 0.000 3.444 75 I HA -0.148 4.022 4.170 0.000 0.000 0.287 75 I C 2.363 178.484 176.117 0.006 0.000 1.302 75 I CA 0.498 61.802 61.300 0.007 0.000 1.368 75 I CB 0.007 38.009 38.000 0.004 0.000 1.048 75 I HN 0.392 nan 8.210 nan 0.000 0.487 76 K N 0.854 121.258 120.400 0.007 0.000 2.029 76 K HA -0.180 4.140 4.320 0.000 0.000 0.205 76 K C 1.996 178.598 176.600 0.004 0.000 1.042 76 K CA 1.031 57.321 56.287 0.005 0.000 0.949 76 K CB -0.158 32.346 32.500 0.006 0.000 0.740 76 K HN 0.217 nan 8.250 nan 0.000 0.442 77 E N 0.500 120.703 120.200 0.005 0.000 2.171 77 E HA -0.172 4.178 4.350 0.000 0.000 0.197 77 E C 1.624 178.222 176.600 -0.003 0.000 0.997 77 E CA 0.887 57.288 56.400 0.001 0.000 0.810 77 E CB 0.099 29.800 29.700 0.002 0.000 0.738 77 E HN 0.161 nan 8.360 nan 0.000 0.467 78 V N 1.925 121.837 119.914 -0.003 0.000 3.383 78 V HA -0.138 3.982 4.120 0.000 0.000 0.272 78 V C -0.009 176.082 176.094 -0.005 0.000 1.181 78 V CA 0.807 63.102 62.300 -0.008 0.000 1.171 78 V CB -0.959 30.858 31.823 -0.011 0.000 0.800 78 V HN 0.391 nan 8.190 nan 0.000 0.515 79 N N 0.910 119.609 118.700 -0.002 0.000 2.669 79 N HA -0.256 4.484 4.740 0.000 0.000 0.266 79 N C 1.305 176.816 175.510 0.001 0.000 1.024 79 N CA 0.971 54.021 53.050 -0.000 0.000 0.766 79 N CB -0.504 37.983 38.487 -0.001 0.000 0.898 79 N HN 0.816 nan 8.380 nan 0.000 0.548 80 K N -0.713 119.688 120.400 0.003 0.000 2.218 80 K HA -0.113 4.207 4.320 0.000 0.000 0.205 80 K C 1.247 177.851 176.600 0.006 0.000 1.046 80 K CA 1.934 58.224 56.287 0.005 0.000 0.933 80 K CB 0.147 32.651 32.500 0.008 0.000 0.728 80 K HN 0.329 nan 8.250 nan 0.000 0.454 81 A N -0.107 122.716 122.820 0.004 0.000 2.704 81 A HA 0.559 4.879 4.320 0.000 0.000 0.260 81 A C 0.435 178.020 177.584 0.003 0.000 1.144 81 A CA -0.075 51.964 52.037 0.004 0.000 0.985 81 A CB 0.481 19.483 19.000 0.004 0.000 1.256 81 A HN 0.385 nan 8.150 nan 0.000 0.598 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.002 0.000 0.836 82 A CB 0.000 19.001 19.000 0.001 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486