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 2nmm_1_B DATA FIRST_RESID -2 DATA SEQUENCE HSHXAVADLA LIPDVDIDSD GVFKYVLIRV HSAXXXXXXX XXSKEIVRGY DATA SEQUENCE KWAEYHADIY DKVSGDXQKQ GCDCECLGGG RISHQSQDKK IHVYGYSXAY DATA SEQUENCE GPAQHAISTE KIKAKYPDYE VTWA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.101 175.328 -0.379 0.000 0.993 -2 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 -2 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 -1 S N 0.415 115.818 115.700 -0.495 0.000 2.718 -1 S HA 0.633 5.102 4.470 -0.001 0.000 0.300 -1 S C -1.040 173.168 174.600 -0.653 0.000 1.117 -1 S CA -0.449 57.371 58.200 -0.634 0.000 1.002 -1 S CB 0.750 63.763 63.200 -0.312 0.000 1.092 -1 S HN 0.526 nan 8.310 nan 0.000 0.542 3 V N -1.216 118.704 119.914 0.010 0.000 2.614 3 V HA 0.614 4.734 4.120 -0.001 0.000 0.291 3 V C 1.256 177.357 176.094 0.011 0.000 1.049 3 V CA 0.502 62.807 62.300 0.008 0.000 1.038 3 V CB 0.341 32.168 31.823 0.007 0.000 0.980 3 V HN 2.127 nan 8.190 nan 0.000 0.481 4 A N 2.712 125.540 122.820 0.012 0.000 1.872 4 A HA 0.036 4.356 4.320 -0.001 0.000 0.214 4 A C 1.195 178.789 177.584 0.016 0.000 1.187 4 A CA 1.185 53.231 52.037 0.015 0.000 0.614 4 A CB -0.868 18.143 19.000 0.018 0.000 0.826 4 A HN 1.716 nan 8.150 nan 0.000 0.442 5 D N -1.500 118.911 120.400 0.018 0.000 4.028 5 D HA -0.148 4.491 4.640 -0.001 0.000 0.233 5 D C 0.382 176.692 176.300 0.017 0.000 1.080 5 D CA 0.628 54.638 54.000 0.018 0.000 1.181 5 D CB -1.228 39.580 40.800 0.013 0.000 0.815 5 D HN 0.342 nan 8.370 nan 0.000 0.401 6 L N 2.692 123.928 121.223 0.021 0.000 2.089 6 L HA -0.276 4.064 4.340 -0.001 0.000 0.213 6 L C 2.758 179.633 176.870 0.008 0.000 1.079 6 L CA 1.759 56.608 54.840 0.015 0.000 0.758 6 L CB -0.667 41.399 42.059 0.012 0.000 0.891 6 L HN 0.638 nan 8.230 nan 0.000 0.433 7 A N -0.067 122.757 122.820 0.007 0.000 1.948 7 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 7 A C 2.026 179.611 177.584 0.002 0.000 1.177 7 A CA 1.505 53.543 52.037 0.002 0.000 0.636 7 A CB -0.577 18.424 19.000 0.003 0.000 0.815 7 A HN 0.462 nan 8.150 nan 0.000 0.449 8 L N -0.349 120.877 121.223 0.006 0.000 2.629 8 L HA 0.280 4.620 4.340 -0.001 0.000 0.230 8 L C -0.359 176.516 176.870 0.009 0.000 1.151 8 L CA -0.132 54.711 54.840 0.006 0.000 0.924 8 L CB -0.235 41.828 42.059 0.007 0.000 1.137 8 L HN 0.279 nan 8.230 nan 0.000 0.457 9 I N 2.540 123.116 120.570 0.010 0.000 2.312 9 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 9 I C -1.894 174.230 176.117 0.013 0.000 1.008 9 I CA -1.986 59.324 61.300 0.016 0.000 1.226 9 I CB 1.384 39.395 38.000 0.019 0.000 1.371 9 I HN -0.148 nan 8.210 nan 0.000 0.468 10 P HA -0.010 nan 4.420 nan 0.000 0.264 10 P C -0.222 177.084 177.300 0.011 0.000 1.193 10 P CA 0.085 63.191 63.100 0.010 0.000 0.763 10 P CB 1.024 32.736 31.700 0.020 0.000 0.810 11 D N 1.230 121.628 120.400 -0.004 0.000 2.219 11 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 11 D C 0.518 176.823 176.300 0.007 0.000 0.970 11 D CA 1.269 55.268 54.000 -0.002 0.000 0.851 11 D CB 0.369 41.160 40.800 -0.014 0.000 0.943 11 D HN 0.158 nan 8.370 nan 0.000 0.488 12 V N 0.587 120.501 119.914 0.001 0.000 2.686 12 V HA 0.256 4.376 4.120 -0.001 0.000 0.306 12 V C -1.269 174.844 176.094 0.031 0.000 1.065 12 V CA -0.831 61.479 62.300 0.016 0.000 0.894 12 V CB 2.598 34.426 31.823 0.007 0.000 1.004 12 V HN -0.147 nan 8.190 nan 0.000 0.424 13 D N 4.319 124.745 120.400 0.044 0.000 2.328 13 D HA 0.527 5.167 4.640 -0.001 0.000 0.243 13 D C -0.800 175.490 176.300 -0.017 0.000 1.324 13 D CA -0.165 53.877 54.000 0.070 0.000 0.966 13 D CB 0.809 41.690 40.800 0.135 0.000 1.324 13 D HN 0.607 nan 8.370 nan 0.000 0.549 14 I N -1.297 119.301 120.570 0.047 0.000 3.042 14 I HA 0.659 4.828 4.170 -0.001 0.000 0.310 14 I C -0.352 175.758 176.117 -0.013 0.000 1.117 14 I CA -1.032 60.246 61.300 -0.037 0.000 1.003 14 I CB 1.945 40.050 38.000 0.176 0.000 1.228 14 I HN -0.082 nan 8.210 nan 0.000 0.443 15 D N 2.001 122.188 120.400 -0.356 0.000 2.361 15 D HA 0.052 4.692 4.640 -0.001 0.000 0.239 15 D C 1.280 177.672 176.300 0.153 0.000 1.200 15 D CA 0.331 54.216 54.000 -0.192 0.000 0.915 15 D CB 1.416 41.921 40.800 -0.493 0.000 1.170 15 D HN 0.761 nan 8.370 nan 0.000 0.444 16 S N -0.271 115.474 115.700 0.076 0.000 2.453 16 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 16 S C 0.452 174.774 174.600 -0.464 0.000 1.005 16 S CA 0.588 58.762 58.200 -0.042 0.000 0.949 16 S CB 0.262 63.453 63.200 -0.014 0.000 0.774 16 S HN 0.559 nan 8.310 nan 0.000 0.510 17 D N -1.910 118.404 120.400 -0.144 0.000 2.648 17 D HA 0.525 5.164 4.640 -0.001 0.000 0.244 17 D C -0.074 176.313 176.300 0.145 0.000 1.244 17 D CA 0.838 54.760 54.000 -0.129 0.000 0.772 17 D CB 1.159 41.885 40.800 -0.123 0.000 1.379 17 D HN 0.517 nan 8.370 nan 0.000 0.428 18 G N -0.401 108.475 108.800 0.125 0.000 2.725 18 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.220 18 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.220 18 G C -0.997 173.985 174.900 0.136 0.000 1.357 18 G CA -0.343 44.843 45.100 0.143 0.000 0.866 18 G HN 0.879 nan 8.290 nan 0.000 0.548 19 V N 0.796 120.758 119.914 0.081 0.000 2.612 19 V HA 0.898 5.018 4.120 -0.001 0.000 0.301 19 V C 0.274 176.385 176.094 0.028 0.000 1.046 19 V CA 0.646 62.895 62.300 -0.084 0.000 0.946 19 V CB 0.828 32.647 31.823 -0.007 0.000 1.003 19 V HN 1.502 nan 8.190 nan 0.000 0.459 20 F N 0.710 120.637 119.950 -0.040 0.000 2.807 20 F HA 0.647 5.173 4.527 -0.001 0.000 0.316 20 F C -0.892 174.822 175.800 -0.144 0.000 1.162 20 F CA -1.629 56.314 58.000 -0.095 0.000 0.910 20 F CB 1.194 40.142 39.000 -0.087 0.000 1.314 20 F HN 0.221 nan 8.300 nan 0.000 0.454 21 K N 1.101 121.516 120.400 0.026 0.000 2.218 21 K HA 0.483 4.803 4.320 -0.001 0.000 0.276 21 K C -1.451 175.146 176.600 -0.005 0.000 1.022 21 K CA -0.630 55.551 56.287 -0.176 0.000 0.946 21 K CB 1.368 33.506 32.500 -0.604 0.000 1.000 21 K HN 0.785 nan 8.250 nan 0.000 0.468 22 Y N -0.740 119.470 120.300 -0.151 0.000 2.581 22 Y HA 0.647 5.197 4.550 -0.001 0.000 0.345 22 Y C -1.270 174.647 175.900 0.030 0.000 1.036 22 Y CA -1.344 56.714 58.100 -0.070 0.000 1.042 22 Y CB 1.405 39.831 38.460 -0.056 0.000 1.289 22 Y HN 0.287 nan 8.280 nan 0.000 0.471 23 V N 1.965 121.589 119.914 -0.484 0.000 2.888 23 V HA 0.651 4.770 4.120 -0.001 0.000 0.309 23 V C -1.684 174.188 176.094 -0.369 0.000 1.114 23 V CA -0.979 61.006 62.300 -0.525 0.000 0.940 23 V CB 1.465 33.173 31.823 -0.192 0.000 1.021 23 V HN 0.977 nan 8.190 nan 0.000 0.426 24 L N 4.787 125.797 121.223 -0.355 0.000 2.276 24 L HA 0.738 5.077 4.340 -0.001 0.000 0.286 24 L C -0.507 176.292 176.870 -0.117 0.000 1.061 24 L CA 0.104 54.867 54.840 -0.129 0.000 0.807 24 L CB 0.567 42.569 42.059 -0.095 0.000 1.177 24 L HN 0.707 nan 8.230 nan 0.000 0.429 25 I N 4.124 124.675 120.570 -0.032 0.000 2.646 25 I HA 0.514 4.683 4.170 -0.001 0.000 0.299 25 I C -0.463 175.663 176.117 0.016 0.000 1.036 25 I CA -0.944 60.365 61.300 0.015 0.000 1.074 25 I CB 1.999 40.064 38.000 0.109 0.000 1.258 25 I HN 0.538 nan 8.210 nan 0.000 0.430 26 R N 4.542 125.058 120.500 0.026 0.000 2.295 26 R HA 0.660 4.999 4.340 -0.001 0.000 0.324 26 R C -1.722 174.606 176.300 0.047 0.000 0.968 26 R CA -0.427 55.683 56.100 0.016 0.000 0.837 26 R CB 1.530 31.831 30.300 0.003 0.000 1.133 26 R HN 0.486 nan 8.270 nan 0.000 0.450 27 V N 5.904 125.837 119.914 0.031 0.000 2.419 27 V HA 0.344 4.464 4.120 -0.001 0.000 0.287 27 V C -1.358 174.774 176.094 0.062 0.000 1.017 27 V CA -0.662 61.669 62.300 0.052 0.000 0.844 27 V CB 1.103 32.949 31.823 0.040 0.000 1.011 27 V HN 0.876 nan 8.190 nan 0.000 0.429 28 H N 4.863 123.938 119.070 0.009 0.000 2.580 28 H HA 0.493 5.049 4.556 -0.000 0.000 0.322 28 H C 0.664 175.993 175.328 0.002 0.000 1.082 28 H CA 0.468 56.519 56.048 0.005 0.000 1.383 28 H CB 1.760 31.524 29.762 0.004 0.000 1.450 28 H HN 0.917 nan 8.280 nan 0.000 0.505 29 S N 3.125 119.068 115.700 0.405 0.000 2.553 29 S HA 0.188 4.658 4.470 -0.001 0.000 0.271 29 S C 0.751 175.409 174.600 0.097 0.000 1.362 29 S CA -0.214 58.104 58.200 0.197 0.000 1.010 29 S CB 0.445 63.747 63.200 0.170 0.000 0.865 29 S HN 0.796 nan 8.310 nan 0.000 0.543 41 K N 2.191 122.517 120.400 -0.123 0.000 2.400 41 K HA 0.861 5.180 4.320 -0.001 0.000 0.246 41 K C -1.119 175.455 176.600 -0.044 0.000 0.995 41 K CA -1.036 55.209 56.287 -0.070 0.000 0.840 41 K CB 1.353 33.827 32.500 -0.043 0.000 1.293 41 K HN 0.291 nan 8.250 nan 0.000 0.445 42 E N 1.211 121.392 120.200 -0.032 0.000 2.175 42 E HA 0.406 4.756 4.350 -0.001 0.000 0.278 42 E C -0.896 175.703 176.600 -0.002 0.000 0.969 42 E CA -0.620 55.768 56.400 -0.019 0.000 0.796 42 E CB 1.286 30.971 29.700 -0.026 0.000 1.104 42 E HN 0.585 nan 8.360 nan 0.000 0.395 43 I N -0.849 119.728 120.570 0.012 0.000 2.608 43 I HA 0.624 4.793 4.170 -0.001 0.000 0.295 43 I C -0.926 175.219 176.117 0.045 0.000 1.049 43 I CA -1.340 59.976 61.300 0.027 0.000 1.063 43 I CB 1.939 39.958 38.000 0.032 0.000 1.248 43 I HN 0.082 nan 8.210 nan 0.000 0.424 44 V N 5.698 125.649 119.914 0.062 0.000 2.328 44 V HA 0.515 4.634 4.120 -0.001 0.000 0.278 44 V C -0.035 176.098 176.094 0.066 0.000 1.021 44 V CA -0.443 61.927 62.300 0.117 0.000 0.838 44 V CB 0.810 32.712 31.823 0.132 0.000 0.999 44 V HN 0.644 nan 8.190 nan 0.000 0.447 45 R N 3.681 124.199 120.500 0.030 0.000 2.360 45 R HA 0.692 5.032 4.340 -0.001 0.000 0.318 45 R C 0.026 176.153 176.300 -0.289 0.000 0.950 45 R CA -0.362 55.638 56.100 -0.167 0.000 0.837 45 R CB 2.113 32.370 30.300 -0.071 0.000 1.165 45 R HN 0.816 nan 8.270 nan 0.000 0.458 46 G N 3.123 111.590 108.800 -0.555 0.000 2.739 46 G HA2 0.568 4.528 3.960 -0.001 0.000 0.291 46 G HA3 0.568 4.528 3.960 -0.001 0.000 0.291 46 G C -1.608 172.797 174.900 -0.826 0.000 1.478 46 G CA -0.262 44.638 45.100 -0.333 0.000 1.062 46 G HN 0.308 nan 8.290 nan 0.000 0.532 47 Y N 0.808 120.884 120.300 -0.374 0.000 2.477 47 Y HA 0.446 4.996 4.550 -0.001 0.000 0.347 47 Y C 1.252 176.781 175.900 -0.618 0.000 0.981 47 Y CA -1.265 56.452 58.100 -0.638 0.000 1.033 47 Y CB 2.654 40.699 38.460 -0.693 0.000 1.245 47 Y HN 0.460 nan 8.280 nan 0.000 0.455 48 K N 1.890 122.109 120.400 -0.302 0.000 2.148 48 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 48 K C 1.690 178.264 176.600 -0.042 0.000 1.050 48 K CA 1.577 57.818 56.287 -0.077 0.000 0.942 48 K CB -0.060 32.445 32.500 0.009 0.000 0.724 48 K HN 0.891 nan 8.250 nan 0.000 0.446 49 W N 1.065 122.382 121.300 0.027 0.000 2.421 49 W HA 0.062 4.721 4.660 -0.001 0.000 0.270 49 W C 0.379 176.910 176.519 0.020 0.000 1.233 49 W CA 0.056 57.407 57.345 0.009 0.000 1.226 49 W CB -0.671 28.775 29.460 -0.024 0.000 1.121 49 W HN -0.166 nan 8.180 nan 0.000 0.579 50 A N 2.606 125.077 122.820 -0.582 0.000 2.496 50 A HA -0.032 4.288 4.320 -0.001 0.000 0.278 50 A C 1.320 178.776 177.584 -0.212 0.000 1.137 50 A CA 0.698 52.413 52.037 -0.536 0.000 0.805 50 A CB -0.264 18.287 19.000 -0.748 0.000 1.077 50 A HN 0.496 nan 8.150 nan 0.000 0.513 51 E N 2.008 122.152 120.200 -0.093 0.000 2.158 51 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 51 E C -0.694 175.586 176.600 -0.533 0.000 0.982 51 E CA 0.906 57.137 56.400 -0.282 0.000 0.823 51 E CB 0.079 29.632 29.700 -0.244 0.000 0.766 51 E HN 0.761 nan 8.360 nan 0.000 0.468 52 Y N -1.707 118.602 120.300 0.016 0.000 2.553 52 Y HA 0.239 4.788 4.550 -0.001 0.000 0.347 52 Y C 0.437 176.357 175.900 0.034 0.000 1.019 52 Y CA -0.934 57.198 58.100 0.054 0.000 1.032 52 Y CB 1.111 39.629 38.460 0.097 0.000 1.284 52 Y HN -0.088 nan 8.280 nan 0.000 0.466 53 H N 0.768 119.971 119.070 0.222 0.000 2.387 53 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 53 H C 1.931 177.446 175.328 0.312 0.000 1.099 53 H CA 1.996 58.162 56.048 0.197 0.000 1.315 53 H CB -0.018 29.878 29.762 0.222 0.000 1.380 53 H HN 0.816 nan 8.280 nan 0.000 0.513 54 A N 0.730 123.825 122.820 0.459 0.000 1.978 54 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 54 A C 1.779 179.583 177.584 0.367 0.000 1.170 54 A CA 1.999 54.300 52.037 0.441 0.000 0.636 54 A CB -0.388 18.767 19.000 0.257 0.000 0.810 54 A HN 0.359 nan 8.150 nan 0.000 0.448 55 D N 0.092 120.687 120.400 0.324 0.000 2.104 55 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 55 D C 1.777 178.295 176.300 0.363 0.000 0.994 55 D CA 1.410 55.622 54.000 0.352 0.000 0.830 55 D CB -0.302 40.716 40.800 0.364 0.000 0.959 55 D HN 0.553 nan 8.370 nan 0.000 0.452 56 I N -0.387 120.297 120.570 0.190 0.000 2.090 56 I HA -0.306 3.863 4.170 -0.001 0.000 0.236 56 I C 2.190 178.478 176.117 0.286 0.000 1.064 56 I CA 1.082 62.504 61.300 0.204 0.000 1.324 56 I CB -0.410 37.621 38.000 0.052 0.000 1.044 56 I HN 0.020 nan 8.210 nan 0.000 0.399 57 Y N 2.187 122.565 120.300 0.130 0.000 2.081 57 Y HA -0.349 4.200 4.550 -0.001 0.000 0.280 57 Y C 2.360 178.330 175.900 0.117 0.000 1.163 57 Y CA 1.901 60.045 58.100 0.073 0.000 1.135 57 Y CB -0.538 37.910 38.460 -0.019 0.000 0.970 57 Y HN 0.258 nan 8.280 nan 0.000 0.498 58 D N 0.009 120.504 120.400 0.158 0.000 2.158 58 D HA -0.217 4.423 4.640 -0.001 0.000 0.197 58 D C 2.107 178.416 176.300 0.015 0.000 0.995 58 D CA 1.637 55.672 54.000 0.059 0.000 0.846 58 D CB -0.270 40.624 40.800 0.156 0.000 0.941 58 D HN 0.439 nan 8.370 nan 0.000 0.456 59 K N 0.840 121.307 120.400 0.112 0.000 1.991 59 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 59 K C 2.169 178.798 176.600 0.048 0.000 1.045 59 K CA 0.780 57.132 56.287 0.108 0.000 0.937 59 K CB -0.289 32.358 32.500 0.245 0.000 0.720 59 K HN -0.044 nan 8.250 nan 0.000 0.438 60 V N 1.443 121.398 119.914 0.069 0.000 2.261 60 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 60 V C 2.375 178.415 176.094 -0.091 0.000 1.047 60 V CA 2.800 65.120 62.300 0.032 0.000 1.015 60 V CB -0.474 31.404 31.823 0.092 0.000 0.642 60 V HN 0.681 nan 8.190 nan 0.000 0.446 61 S N 0.229 115.758 115.700 -0.285 0.000 2.368 61 S HA -0.052 4.418 4.470 -0.001 0.000 0.225 61 S C 2.147 176.643 174.600 -0.175 0.000 1.030 61 S CA 1.492 59.489 58.200 -0.340 0.000 0.999 61 S CB -1.333 61.408 63.200 -0.766 0.000 0.844 61 S HN 0.792 nan 8.310 nan 0.000 0.459 62 G N 2.983 111.700 108.800 -0.139 0.000 2.459 62 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 62 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 62 G C 0.483 175.362 174.900 -0.036 0.000 1.183 62 G CA 1.001 46.062 45.100 -0.064 0.000 0.776 62 G HN 0.820 nan 8.290 nan 0.000 0.552 66 K N 0.561 120.962 120.400 0.002 0.000 2.283 66 K HA -0.003 4.316 4.320 -0.001 0.000 0.202 66 K C 0.917 177.528 176.600 0.020 0.000 1.048 66 K CA 1.074 57.372 56.287 0.019 0.000 0.948 66 K CB 0.221 32.733 32.500 0.020 0.000 0.742 66 K HN 0.248 nan 8.250 nan 0.000 0.458 67 Q N -0.160 119.646 119.800 0.010 0.000 2.189 67 Q HA 0.140 4.479 4.340 -0.001 0.000 0.221 67 Q C -0.014 175.988 176.000 0.002 0.000 0.848 67 Q CA -0.012 55.797 55.803 0.010 0.000 1.007 67 Q CB 1.194 29.939 28.738 0.012 0.000 1.116 67 Q HN 0.336 nan 8.270 nan 0.000 0.481 68 G N 1.195 109.991 108.800 -0.006 0.000 2.359 68 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.298 68 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.298 68 G C -0.286 174.610 174.900 -0.007 0.000 1.030 68 G CA -0.037 45.054 45.100 -0.016 0.000 1.149 68 G HN 0.424 nan 8.290 nan 0.000 0.512 69 C N 0.295 119.595 119.300 -0.001 0.000 2.551 69 C HA 0.546 5.005 4.460 -0.001 0.000 0.332 69 C C 0.110 175.106 174.990 0.011 0.000 1.139 69 C CA -1.028 57.997 59.018 0.012 0.000 1.328 69 C CB 1.648 29.401 27.740 0.022 0.000 1.903 69 C HN 0.750 nan 8.230 nan 0.000 0.459 70 D N 0.934 121.349 120.400 0.024 0.000 2.264 70 D HA 0.656 5.296 4.640 -0.001 0.000 0.249 70 D C -0.563 175.770 176.300 0.054 0.000 1.070 70 D CA 0.206 54.224 54.000 0.032 0.000 0.912 70 D CB 0.757 41.576 40.800 0.032 0.000 1.193 70 D HN 0.655 nan 8.370 nan 0.000 0.427 71 C N 1.904 121.241 119.300 0.062 0.000 2.994 71 C HA 0.641 5.100 4.460 -0.001 0.000 0.304 71 C C -0.829 174.282 174.990 0.203 0.000 1.273 71 C CA -0.673 58.410 59.018 0.107 0.000 1.537 71 C CB 1.532 29.298 27.740 0.043 0.000 2.001 71 C HN 0.649 nan 8.230 nan 0.000 0.471 72 E N -0.444 119.879 120.200 0.204 0.000 2.367 72 E HA 0.423 4.773 4.350 -0.001 0.000 0.273 72 E C -1.543 175.034 176.600 -0.038 0.000 0.903 72 E CA -0.498 55.968 56.400 0.109 0.000 0.764 72 E CB 1.863 31.580 29.700 0.028 0.000 1.252 72 E HN 0.625 nan 8.360 nan 0.000 0.446 73 C N 3.611 122.663 119.300 -0.413 0.000 2.203 73 C HA 0.345 4.804 4.460 -0.001 0.000 0.325 73 C C 0.931 175.676 174.990 -0.408 0.000 1.156 73 C CA -0.420 58.171 59.018 -0.711 0.000 1.597 73 C CB -1.459 25.272 27.740 -1.682 0.000 2.148 73 C HN 0.733 nan 8.230 nan 0.000 0.472 74 L N 6.099 127.166 121.223 -0.261 0.000 2.693 74 L HA 0.278 4.618 4.340 -0.001 0.000 0.242 74 L C 1.413 178.168 176.870 -0.192 0.000 1.157 74 L CA 0.816 55.548 54.840 -0.180 0.000 0.929 74 L CB -1.462 40.520 42.059 -0.128 0.000 1.103 74 L HN 1.073 nan 8.230 nan 0.000 0.430 75 G N -0.845 107.809 108.800 -0.243 0.000 2.541 75 G HA2 0.195 4.154 3.960 -0.001 0.000 0.686 75 G HA3 0.195 4.154 3.960 -0.001 0.000 0.686 75 G C -0.524 174.227 174.900 -0.248 0.000 1.286 75 G CA -0.665 44.328 45.100 -0.178 0.000 0.894 75 G HN 0.432 nan 8.290 nan 0.000 0.575 76 G N -1.911 106.771 108.800 -0.196 0.000 2.721 76 G HA2 1.134 5.094 3.960 -0.001 0.000 0.296 76 G HA3 1.134 5.094 3.960 -0.001 0.000 0.296 76 G C 0.166 175.012 174.900 -0.090 0.000 1.383 76 G CA 0.946 45.867 45.100 -0.299 0.000 0.788 76 G HN 2.421 nan 8.290 nan 0.000 0.500 77 G N -1.234 107.584 108.800 0.029 0.000 2.512 77 G HA2 0.575 4.534 3.960 -0.001 0.000 0.186 77 G HA3 0.575 4.534 3.960 -0.001 0.000 0.186 77 G C -1.557 173.447 174.900 0.174 0.000 1.189 77 G CA -0.727 44.479 45.100 0.176 0.000 0.994 77 G HN 0.667 nan 8.290 nan 0.000 0.506 78 R N -0.714 119.632 120.500 -0.258 0.000 2.725 78 R HA 0.669 5.008 4.340 -0.001 0.000 0.277 78 R C -1.219 174.656 176.300 -0.709 0.000 0.987 78 R CA -0.726 55.079 56.100 -0.491 0.000 0.901 78 R CB 2.563 32.423 30.300 -0.732 0.000 1.207 78 R HN 0.380 nan 8.270 nan 0.000 0.463 79 I N 0.742 120.900 120.570 -0.687 0.000 2.433 79 I HA 0.209 4.379 4.170 -0.001 0.000 0.292 79 I C -0.175 175.562 176.117 -0.633 0.000 1.001 79 I CA -0.557 60.309 61.300 -0.723 0.000 1.119 79 I CB 2.243 39.733 38.000 -0.850 0.000 1.289 79 I HN 0.434 nan 8.210 nan 0.000 0.438 80 S N 5.562 121.131 115.700 -0.219 0.000 2.474 80 S HA 0.256 4.726 4.470 -0.001 0.000 0.320 80 S C -0.562 174.037 174.600 -0.001 0.000 1.067 80 S CA -0.399 57.767 58.200 -0.058 0.000 1.127 80 S CB -0.144 63.131 63.200 0.125 0.000 0.971 80 S HN 0.596 nan 8.310 nan 0.000 0.472 81 H N 4.474 123.482 119.070 -0.104 0.000 2.724 81 H HA 0.295 4.851 4.556 -0.001 0.000 0.278 81 H C -0.124 175.233 175.328 0.048 0.000 1.159 81 H CA -0.529 55.522 56.048 0.005 0.000 1.254 81 H CB 0.287 30.108 29.762 0.099 0.000 1.412 81 H HN 0.561 nan 8.280 nan 0.000 0.488 82 Q N 3.822 123.776 119.800 0.257 0.000 2.673 82 Q HA 0.053 4.392 4.340 -0.001 0.000 0.224 82 Q C 1.186 177.265 176.000 0.132 0.000 1.226 82 Q CA -0.359 55.509 55.803 0.108 0.000 1.019 82 Q CB 1.191 29.955 28.738 0.044 0.000 1.312 82 Q HN 0.776 nan 8.270 nan 0.000 0.566 83 S N 1.147 116.881 115.700 0.056 0.000 2.356 83 S HA -0.297 4.173 4.470 -0.001 0.000 0.223 83 S C 1.759 176.351 174.600 -0.013 0.000 1.032 83 S CA 1.020 59.267 58.200 0.078 0.000 1.005 83 S CB -0.091 63.049 63.200 -0.099 0.000 0.867 83 S HN 0.648 nan 8.310 nan 0.000 0.449 84 Q N 1.143 120.926 119.800 -0.029 0.000 2.376 84 Q HA -0.177 4.163 4.340 -0.001 0.000 0.211 84 Q C 0.117 176.080 176.000 -0.062 0.000 0.986 84 Q CA 1.711 57.493 55.803 -0.034 0.000 0.886 84 Q CB -0.216 28.507 28.738 -0.026 0.000 0.927 84 Q HN 0.734 nan 8.270 nan 0.000 0.457 85 D N -1.028 119.319 120.400 -0.089 0.000 2.535 85 D HA 0.137 4.776 4.640 -0.001 0.000 0.229 85 D C -0.947 175.223 176.300 -0.217 0.000 1.238 85 D CA -0.200 53.730 54.000 -0.115 0.000 0.824 85 D CB 0.591 41.344 40.800 -0.077 0.000 1.045 85 D HN 0.010 nan 8.370 nan 0.000 0.500 86 K N 0.951 121.113 120.400 -0.396 0.000 3.278 86 K HA -0.233 4.087 4.320 -0.001 0.000 0.270 86 K C -0.728 175.506 176.600 -0.611 0.000 0.955 86 K CA 0.725 56.431 56.287 -0.968 0.000 0.723 86 K CB -1.003 31.053 32.500 -0.739 0.000 1.382 86 K HN 0.256 nan 8.250 nan 0.000 0.461 87 K N 0.565 120.825 120.400 -0.235 0.000 2.468 87 K HA 0.581 4.901 4.320 -0.001 0.000 0.252 87 K C -0.520 176.160 176.600 0.135 0.000 0.932 87 K CA -0.777 55.510 56.287 0.000 0.000 0.794 87 K CB 1.839 34.329 32.500 -0.017 0.000 1.241 87 K HN 0.071 nan 8.250 nan 0.000 0.428 88 I N 2.191 122.829 120.570 0.113 0.000 2.500 88 I HA 0.182 4.352 4.170 -0.001 0.000 0.286 88 I C -1.191 174.966 176.117 0.067 0.000 1.063 88 I CA -0.728 60.580 61.300 0.013 0.000 1.062 88 I CB 1.688 39.595 38.000 -0.155 0.000 1.223 88 I HN 0.587 nan 8.210 nan 0.000 0.435 89 H N 5.750 124.796 119.070 -0.040 0.000 2.587 89 H HA 0.594 5.150 4.556 -0.001 0.000 0.325 89 H C -1.313 174.033 175.328 0.030 0.000 1.012 89 H CA -0.437 55.618 56.048 0.011 0.000 1.213 89 H CB 1.396 31.161 29.762 0.005 0.000 1.431 89 H HN 0.238 nan 8.280 nan 0.000 0.492 90 V N 7.736 127.408 119.914 -0.403 0.000 2.407 90 V HA 0.332 4.452 4.120 -0.001 0.000 0.278 90 V C -0.649 175.171 176.094 -0.456 0.000 1.037 90 V CA -0.408 61.605 62.300 -0.479 0.000 0.900 90 V CB -0.182 31.340 31.823 -0.501 0.000 0.983 90 V HN 0.818 nan 8.190 nan 0.000 0.459 91 Y N 1.995 121.922 120.300 -0.622 0.000 2.967 91 Y HA 0.892 5.442 4.550 -0.001 0.000 0.311 91 Y C 0.242 176.013 175.900 -0.216 0.000 1.555 91 Y CA -0.829 57.044 58.100 -0.378 0.000 1.084 91 Y CB 0.600 39.006 38.460 -0.090 0.000 1.508 91 Y HN 1.244 nan 8.280 nan 0.000 0.457 92 G N -0.084 108.802 108.800 0.144 0.000 2.877 92 G HA2 0.060 4.020 3.960 -0.001 0.000 0.279 92 G HA3 0.060 4.020 3.960 -0.001 0.000 0.279 92 G C -1.436 173.584 174.900 0.200 0.000 1.431 92 G CA -0.043 45.079 45.100 0.036 0.000 0.883 92 G HN 1.748 nan 8.290 nan 0.000 0.547 93 Y N -1.805 118.559 120.300 0.106 0.000 2.545 93 Y HA 0.869 5.419 4.550 -0.001 0.000 0.348 93 Y C 0.323 176.153 175.900 -0.117 0.000 1.002 93 Y CA -0.701 57.420 58.100 0.035 0.000 1.039 93 Y CB 1.219 39.695 38.460 0.026 0.000 1.271 93 Y HN 1.154 nan 8.280 nan 0.000 0.467 97 Y N 0.991 121.214 120.300 -0.128 0.000 2.467 97 Y HA 0.477 5.027 4.550 -0.001 0.000 0.250 97 Y C 1.585 177.405 175.900 -0.132 0.000 1.155 97 Y CA 0.276 58.285 58.100 -0.151 0.000 1.249 97 Y CB 0.382 38.717 38.460 -0.208 0.000 1.146 97 Y HN 0.983 nan 8.280 nan 0.000 0.524 98 G N 1.346 110.152 108.800 0.011 0.000 2.782 98 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.228 98 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.228 98 G C -2.912 172.005 174.900 0.028 0.000 1.372 98 G CA -0.896 44.209 45.100 0.007 0.000 0.862 98 G HN 0.024 nan 8.290 nan 0.000 0.547 99 P HA 0.571 nan 4.420 nan 0.000 0.279 99 P C -0.298 176.927 177.300 -0.125 0.000 1.252 99 P CA 0.438 63.553 63.100 0.025 0.000 0.811 99 P CB 1.600 33.338 31.700 0.064 0.000 1.035 100 A N 2.258 124.944 122.820 -0.223 0.000 2.325 100 A HA 0.320 4.640 4.320 -0.001 0.000 0.333 100 A C 0.096 177.348 177.584 -0.554 0.000 1.155 100 A CA -0.713 51.156 52.037 -0.280 0.000 0.814 100 A CB 0.349 19.247 19.000 -0.170 0.000 1.206 100 A HN 0.518 nan 8.150 nan 0.000 0.482 101 Q N 1.797 121.358 119.800 -0.398 0.000 2.337 101 Q HA 0.030 4.370 4.340 -0.001 0.000 0.255 101 Q C -0.002 175.656 176.000 -0.571 0.000 1.205 101 Q CA -0.121 55.380 55.803 -0.503 0.000 0.902 101 Q CB -0.008 28.542 28.738 -0.313 0.000 1.433 101 Q HN 0.746 nan 8.270 nan 0.000 0.471 102 H N 1.212 119.913 119.070 -0.614 0.000 2.560 102 H HA -0.099 4.457 4.556 -0.001 0.000 0.283 102 H C 1.611 176.372 175.328 -0.945 0.000 1.028 102 H CA 0.886 56.563 56.048 -0.619 0.000 1.221 102 H CB 0.016 29.509 29.762 -0.448 0.000 1.363 102 H HN 0.676 nan 8.280 nan 0.000 0.594 103 A N 1.064 123.235 122.820 -1.082 0.000 1.898 103 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 103 A C 2.565 179.999 177.584 -0.250 0.000 1.181 103 A CA 0.811 52.468 52.037 -0.634 0.000 0.620 103 A CB -0.540 18.256 19.000 -0.339 0.000 0.819 103 A HN 0.290 nan 8.150 nan 0.000 0.442 104 I N -0.025 120.412 120.570 -0.220 0.000 2.286 104 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 104 I C 2.597 178.675 176.117 -0.063 0.000 1.115 104 I CA 1.350 62.586 61.300 -0.107 0.000 1.392 104 I CB -0.302 37.641 38.000 -0.094 0.000 1.065 104 I HN 0.234 nan 8.210 nan 0.000 0.418 105 S N 0.492 116.155 115.700 -0.061 0.000 2.345 105 S HA -0.178 4.292 4.470 -0.001 0.000 0.220 105 S C 2.196 176.764 174.600 -0.053 0.000 1.031 105 S CA 2.025 60.219 58.200 -0.009 0.000 0.996 105 S CB -0.710 62.519 63.200 0.048 0.000 0.882 105 S HN 0.629 nan 8.310 nan 0.000 0.445 106 T N 0.807 115.318 114.554 -0.073 0.000 2.833 106 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 106 T C 1.634 176.348 174.700 0.022 0.000 1.054 106 T CA 1.568 63.663 62.100 -0.007 0.000 1.135 106 T CB -0.470 68.454 68.868 0.094 0.000 0.869 106 T HN 0.523 nan 8.240 nan 0.000 0.466 107 E N 0.987 121.192 120.200 0.008 0.000 2.085 107 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 107 E C 2.109 178.714 176.600 0.010 0.000 0.994 107 E CA 1.053 57.463 56.400 0.017 0.000 0.801 107 E CB 0.056 29.757 29.700 0.001 0.000 0.743 107 E HN 0.366 nan 8.360 nan 0.000 0.453 108 K N 0.381 120.781 120.400 0.000 0.000 2.021 108 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 108 K C 2.298 178.899 176.600 0.001 0.000 1.047 108 K CA 0.947 57.232 56.287 -0.003 0.000 0.943 108 K CB -0.553 31.948 32.500 0.001 0.000 0.725 108 K HN 0.283 nan 8.250 nan 0.000 0.439 109 I N 1.666 122.247 120.570 0.017 0.000 2.236 109 I HA -0.324 3.846 4.170 -0.001 0.000 0.249 109 I C 2.465 178.644 176.117 0.104 0.000 1.102 109 I CA 1.347 62.690 61.300 0.072 0.000 1.365 109 I CB -0.340 37.673 38.000 0.022 0.000 1.051 109 I HN 0.116 nan 8.210 nan 0.000 0.420 110 K N 1.670 122.110 120.400 0.067 0.000 2.097 110 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 110 K C 2.036 178.655 176.600 0.032 0.000 1.050 110 K CA 1.564 57.898 56.287 0.078 0.000 0.938 110 K CB -0.320 32.224 32.500 0.074 0.000 0.718 110 K HN 0.280 nan 8.250 nan 0.000 0.442 111 A N 0.799 123.615 122.820 -0.006 0.000 1.902 111 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 111 A C 2.132 179.653 177.584 -0.106 0.000 1.181 111 A CA 1.917 53.931 52.037 -0.038 0.000 0.623 111 A CB -0.508 18.469 19.000 -0.038 0.000 0.818 111 A HN 0.401 nan 8.150 nan 0.000 0.443 112 K N -2.241 118.041 120.400 -0.198 0.000 2.243 112 K HA -0.031 4.289 4.320 -0.001 0.000 0.201 112 K C -0.538 175.657 176.600 -0.674 0.000 1.051 112 K CA 0.623 56.641 56.287 -0.449 0.000 0.970 112 K CB 0.024 32.164 32.500 -0.601 0.000 0.755 112 K HN 0.515 nan 8.250 nan 0.000 0.465 113 Y N -0.162 120.049 120.300 -0.149 0.000 2.553 113 Y HA 0.280 4.830 4.550 -0.001 0.000 0.369 113 Y C -2.222 173.673 175.900 -0.008 0.000 0.964 113 Y CA -2.531 55.434 58.100 -0.225 0.000 1.156 113 Y CB 1.213 39.315 38.460 -0.597 0.000 1.218 113 Y HN 0.098 nan 8.280 nan 0.000 0.630 114 P HA -0.163 nan 4.420 nan 0.000 0.215 114 P C 0.923 178.328 177.300 0.176 0.000 1.153 114 P CA 1.701 64.871 63.100 0.118 0.000 0.853 114 P CB 0.435 32.174 31.700 0.064 0.000 0.788 115 D N -2.726 117.816 120.400 0.237 0.000 2.363 115 D HA -0.043 4.597 4.640 -0.001 0.000 0.226 115 D C 0.084 176.546 176.300 0.269 0.000 1.020 115 D CA 0.707 54.841 54.000 0.224 0.000 0.892 115 D CB -0.099 40.826 40.800 0.210 0.000 0.900 115 D HN 0.228 nan 8.370 nan 0.000 0.531 116 Y N 1.098 121.457 120.300 0.099 0.000 2.352 116 Y HA 0.185 4.735 4.550 -0.001 0.000 0.326 116 Y C 0.738 176.669 175.900 0.053 0.000 1.166 116 Y CA -1.072 57.072 58.100 0.074 0.000 1.182 116 Y CB 0.939 39.442 38.460 0.072 0.000 1.216 116 Y HN -0.243 nan 8.280 nan 0.000 0.474 117 E N 2.457 122.738 120.200 0.134 0.000 2.105 117 E HA 0.398 4.748 4.350 -0.001 0.000 0.285 117 E C -1.540 175.135 176.600 0.125 0.000 1.055 117 E CA -0.292 56.165 56.400 0.094 0.000 0.843 117 E CB 0.467 30.187 29.700 0.034 0.000 1.067 117 E HN 0.398 nan 8.360 nan 0.000 0.398 118 V N 5.192 125.184 119.914 0.130 0.000 2.334 118 V HA 0.311 4.431 4.120 -0.001 0.000 0.281 118 V C 0.235 176.419 176.094 0.149 0.000 1.016 118 V CA -0.573 61.802 62.300 0.126 0.000 0.832 118 V CB 1.143 33.031 31.823 0.108 0.000 0.999 118 V HN 0.800 nan 8.190 nan 0.000 0.439 119 T N 1.444 116.109 114.554 0.185 0.000 2.907 119 T HA 0.817 5.166 4.350 -0.001 0.000 0.290 119 T C -0.920 173.885 174.700 0.175 0.000 1.066 119 T CA -0.709 61.525 62.100 0.222 0.000 1.012 119 T CB 2.774 71.787 68.868 0.242 0.000 1.184 119 T HN 0.828 nan 8.240 nan 0.000 0.522 120 W N -0.185 121.087 121.300 -0.046 0.000 3.075 120 W HA 0.804 5.463 4.660 -0.000 0.000 0.334 120 W C -1.591 174.931 176.519 0.004 0.000 1.243 120 W CA -1.337 55.872 57.345 -0.226 0.000 1.170 120 W CB 1.025 30.451 29.460 -0.057 0.000 1.452 120 W HN 1.173 nan 8.180 nan 0.000 0.572 121 A N 0.000 123.029 122.820 0.349 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 121 A CA 0.000 52.210 52.037 0.288 0.000 0.836 121 A CB 0.000 19.115 19.000 0.192 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486