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 3dll_1_R DATA FIRST_RESID 4 DATA SEQUENCE PSAGSHHNDK LHFKKGDTVI VLSGKHKGQT GKVLLALPRD QKVVVEGVNV DATA SEQUENCE ITKNVKPSMT NPQGGQEQRE LALHASKVAL VDPETGKATR VRKQIVDGKK DATA SEQUENCE VRVAVASGKT 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.296 177.300 -0.007 0.000 1.155 4 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 4 P CB 0.000 31.701 31.700 0.001 0.000 0.726 5 S N 0.247 115.935 115.700 -0.019 0.000 3.697 5 S HA 0.210 4.680 4.470 -0.000 0.000 0.638 5 S C 0.079 174.644 174.600 -0.058 0.000 2.176 5 S CA 0.322 58.496 58.200 -0.043 0.000 2.349 5 S CB -1.156 62.036 63.200 -0.013 0.000 0.329 5 S HN 1.769 nan 8.310 nan 0.000 1.794 6 A N -0.238 122.516 122.820 -0.109 0.000 1.610 6 A HA 0.590 4.910 4.320 -0.000 0.000 0.236 6 A C 0.885 178.398 177.584 -0.118 0.000 1.723 6 A CA 0.630 52.617 52.037 -0.083 0.000 1.769 6 A CB -0.909 18.059 19.000 -0.053 0.000 0.649 6 A HN 2.822 nan 8.150 nan 0.000 0.829 7 G N 1.186 109.921 108.800 -0.109 0.000 2.416 7 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.301 7 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.301 7 G C 1.208 176.017 174.900 -0.151 0.000 0.985 7 G CA 1.634 46.687 45.100 -0.079 0.000 0.934 7 G HN 2.251 nan 8.290 nan 0.000 0.513 8 S N -0.848 114.647 115.700 -0.342 0.000 2.388 8 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 8 S C 1.890 176.423 174.600 -0.111 0.000 1.034 8 S CA 1.000 59.064 58.200 -0.226 0.000 0.963 8 S CB -0.460 62.576 63.200 -0.273 0.000 0.827 8 S HN 0.633 nan 8.310 nan 0.000 0.481 9 H N 1.505 120.621 119.070 0.076 0.000 2.509 9 H HA -0.176 4.380 4.556 -0.000 0.000 0.290 9 H C 0.360 175.940 175.328 0.420 0.000 1.125 9 H CA 1.908 58.073 56.048 0.194 0.000 1.156 9 H CB -0.614 29.258 29.762 0.183 0.000 1.341 9 H HN 0.604 nan 8.280 nan 0.000 0.522 10 H N -0.387 118.751 119.070 0.114 0.000 2.481 10 H HA 0.142 4.698 4.556 -0.000 0.000 0.273 10 H C 0.252 175.606 175.328 0.043 0.000 1.145 10 H CA -0.766 55.336 56.048 0.090 0.000 0.964 10 H CB -0.752 29.074 29.762 0.106 0.000 1.722 10 H HN 0.358 nan 8.280 nan 0.000 0.573 11 N N 2.556 121.335 118.700 0.131 0.000 2.745 11 N HA -0.277 4.463 4.740 -0.000 0.000 0.271 11 N C -0.847 174.694 175.510 0.050 0.000 0.960 11 N CA 0.408 53.495 53.050 0.062 0.000 0.833 11 N CB -0.731 37.785 38.487 0.049 0.000 0.919 11 N HN 0.615 nan 8.380 nan 0.000 0.566 12 D N -0.760 119.664 120.400 0.041 0.000 2.903 12 D HA -0.250 4.390 4.640 -0.000 0.000 0.210 12 D C -0.921 175.384 176.300 0.008 0.000 1.263 12 D CA 1.298 55.307 54.000 0.014 0.000 0.661 12 D CB -0.588 40.205 40.800 -0.012 0.000 0.936 12 D HN 0.585 nan 8.370 nan 0.000 0.392 13 K N 0.530 120.953 120.400 0.038 0.000 2.652 13 K HA 0.379 4.699 4.320 -0.000 0.000 0.249 13 K C 0.491 177.106 176.600 0.024 0.000 0.986 13 K CA -0.835 55.465 56.287 0.021 0.000 0.867 13 K CB 1.285 33.812 32.500 0.045 0.000 1.201 13 K HN 0.247 nan 8.250 nan 0.000 0.450 14 L N 0.558 121.724 121.223 -0.095 0.000 2.650 14 L HA 0.520 4.860 4.340 -0.000 0.000 0.145 14 L C 0.388 177.190 176.870 -0.113 0.000 1.710 14 L CA -0.164 54.519 54.840 -0.262 0.000 3.000 14 L CB -0.245 41.476 42.059 -0.565 0.000 3.029 14 L HN 0.723 nan 8.230 nan 0.000 0.800 15 H N -2.255 116.974 119.070 0.266 0.000 3.727 15 H HA 0.477 5.033 4.556 -0.000 0.000 0.248 15 H C -0.932 174.770 175.328 0.624 0.000 1.238 15 H CA -0.994 55.286 56.048 0.387 0.000 1.090 15 H CB -0.872 29.080 29.762 0.317 0.000 3.166 15 H HN 0.489 nan 8.280 nan 0.000 0.653 16 F N -1.491 118.504 119.950 0.076 0.000 2.744 16 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 16 F C -1.496 174.313 175.800 0.016 0.000 1.144 16 F CA -1.603 56.434 58.000 0.061 0.000 0.938 16 F CB 1.542 40.593 39.000 0.085 0.000 1.292 16 F HN -0.168 nan 8.300 nan 0.000 0.444 17 K N 1.711 122.156 120.400 0.075 0.000 2.164 17 K HA 0.266 4.586 4.320 -0.000 0.000 0.258 17 K C 0.656 177.259 176.600 0.005 0.000 0.951 17 K CA -1.123 55.151 56.287 -0.022 0.000 0.844 17 K CB 1.815 34.322 32.500 0.011 0.000 1.099 17 K HN 0.680 nan 8.250 nan 0.000 0.435 18 K N 1.725 122.097 120.400 -0.047 0.000 2.227 18 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 18 K C 1.103 177.721 176.600 0.029 0.000 1.045 18 K CA 2.458 58.734 56.287 -0.018 0.000 0.931 18 K CB -0.780 31.700 32.500 -0.033 0.000 0.721 18 K HN 0.849 nan 8.250 nan 0.000 0.469 19 G N 0.538 109.357 108.800 0.032 0.000 2.744 19 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.211 19 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.211 19 G C -0.179 174.755 174.900 0.057 0.000 1.146 19 G CA 0.134 45.257 45.100 0.039 0.000 0.787 19 G HN 0.472 nan 8.290 nan 0.000 0.534 20 D N 0.180 120.633 120.400 0.088 0.000 2.346 20 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 20 D C 0.026 176.377 176.300 0.085 0.000 1.308 20 D CA 0.522 54.579 54.000 0.095 0.000 0.987 20 D CB 0.306 41.189 40.800 0.138 0.000 1.114 20 D HN -0.119 nan 8.370 nan 0.000 0.529 21 T N 0.158 114.747 114.554 0.059 0.000 2.815 21 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 21 T C -0.528 174.170 174.700 -0.003 0.000 1.000 21 T CA -0.664 61.454 62.100 0.030 0.000 0.958 21 T CB 0.805 69.683 68.868 0.017 0.000 0.944 21 T HN 0.072 nan 8.240 nan 0.000 0.442 22 V N 4.478 124.370 119.914 -0.036 0.000 2.994 22 V HA 0.664 4.784 4.120 -0.000 0.000 0.318 22 V C -0.132 175.910 176.094 -0.087 0.000 1.085 22 V CA -1.170 61.059 62.300 -0.119 0.000 0.998 22 V CB 1.912 33.560 31.823 -0.291 0.000 1.063 22 V HN 0.802 nan 8.190 nan 0.000 0.447 23 I N 0.246 120.756 120.570 -0.100 0.000 2.693 23 I HA 0.627 4.797 4.170 -0.000 0.000 0.303 23 I C -0.392 175.691 176.117 -0.057 0.000 1.025 23 I CA -1.226 60.039 61.300 -0.059 0.000 1.086 23 I CB 1.642 39.615 38.000 -0.045 0.000 1.268 23 I HN 0.287 nan 8.210 nan 0.000 0.440 24 V N 6.647 126.548 119.914 -0.021 0.000 2.387 24 V HA 0.157 4.277 4.120 -0.000 0.000 0.260 24 V C 0.487 176.585 176.094 0.008 0.000 1.054 24 V CA -0.446 61.855 62.300 0.000 0.000 0.967 24 V CB 0.506 32.355 31.823 0.043 0.000 1.036 24 V HN 0.592 nan 8.190 nan 0.000 0.481 25 L N 4.110 125.333 121.223 -0.000 0.000 2.825 25 L HA 0.791 5.131 4.340 -0.000 0.000 0.236 25 L C -0.102 176.777 176.870 0.015 0.000 1.301 25 L CA -0.745 54.096 54.840 0.002 0.000 0.977 25 L CB -0.506 41.542 42.059 -0.018 0.000 1.300 25 L HN 0.740 nan 8.230 nan 0.000 0.486 26 S N -1.014 114.703 115.700 0.030 0.000 2.849 26 S HA 0.555 5.025 4.470 -0.000 0.000 0.298 26 S C -0.112 174.519 174.600 0.053 0.000 0.739 26 S CA 0.146 58.367 58.200 0.035 0.000 0.730 26 S CB -0.109 63.112 63.200 0.036 0.000 0.937 26 S HN 2.292 nan 8.310 nan 0.000 0.551 27 G N 3.309 112.137 108.800 0.047 0.000 2.445 27 G HA2 0.023 3.983 3.960 -0.000 0.000 0.212 27 G HA3 0.023 3.983 3.960 -0.000 0.000 0.212 27 G C -0.557 174.375 174.900 0.054 0.000 1.217 27 G CA -0.098 45.038 45.100 0.060 0.000 1.002 27 G HN 1.166 nan 8.290 nan 0.000 0.574 28 K N 0.065 120.511 120.400 0.075 0.000 2.090 28 K HA 0.583 4.903 4.320 -0.000 0.000 0.249 28 K C 1.093 177.742 176.600 0.081 0.000 0.995 28 K CA 0.061 56.335 56.287 -0.021 0.000 0.914 28 K CB 0.234 32.672 32.500 -0.104 0.000 1.057 28 K HN 0.900 nan 8.250 nan 0.000 0.462 29 H N -1.002 118.071 119.070 0.004 0.000 3.642 29 H HA -0.169 4.387 4.556 -0.000 0.000 0.185 29 H C -0.491 174.837 175.328 0.000 0.000 0.992 29 H CA 1.471 57.521 56.048 0.003 0.000 1.216 29 H CB -1.408 28.358 29.762 0.006 0.000 1.055 29 H HN 0.709 nan 8.280 nan 0.000 0.351 30 K N 1.660 122.117 120.400 0.095 0.000 2.489 30 K HA 0.241 4.561 4.320 -0.000 0.000 0.278 30 K C 1.450 178.071 176.600 0.035 0.000 1.000 30 K CA 1.072 57.391 56.287 0.054 0.000 1.012 30 K CB 1.041 33.559 32.500 0.031 0.000 0.903 30 K HN 0.317 nan 8.250 nan 0.000 0.485 31 G N 1.731 110.545 108.800 0.024 0.000 3.909 31 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.218 31 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.218 31 G C 0.176 175.087 174.900 0.018 0.000 1.404 31 G CA 0.408 45.516 45.100 0.013 0.000 0.905 31 G HN 0.912 nan 8.290 nan 0.000 0.589 32 Q N 1.617 121.438 119.800 0.035 0.000 2.380 32 Q HA 0.377 4.717 4.340 -0.000 0.000 0.338 32 Q C 0.097 176.115 176.000 0.031 0.000 1.193 32 Q CA 1.599 57.427 55.803 0.042 0.000 1.023 32 Q CB 0.170 28.956 28.738 0.080 0.000 1.252 32 Q HN 0.668 nan 8.270 nan 0.000 0.422 33 T N 0.947 115.514 114.554 0.022 0.000 2.821 33 T HA 0.792 5.142 4.350 -0.000 0.000 0.306 33 T C -1.055 173.650 174.700 0.008 0.000 1.313 33 T CA 0.093 62.197 62.100 0.007 0.000 1.012 33 T CB 1.776 70.641 68.868 -0.005 0.000 1.298 33 T HN 0.847 nan 8.240 nan 0.000 0.502 34 G N 1.290 110.091 108.800 0.001 0.000 2.663 34 G HA2 0.576 4.536 3.960 -0.000 0.000 0.299 34 G HA3 0.576 4.536 3.960 -0.000 0.000 0.299 34 G C -1.675 173.231 174.900 0.009 0.000 1.372 34 G CA -0.725 44.379 45.100 0.006 0.000 0.781 34 G HN 0.746 nan 8.290 nan 0.000 0.491 35 K N 0.546 120.957 120.400 0.017 0.000 2.156 35 K HA 0.537 4.857 4.320 -0.000 0.000 0.271 35 K C 0.139 176.765 176.600 0.043 0.000 0.995 35 K CA -0.451 55.854 56.287 0.030 0.000 0.890 35 K CB 1.516 34.032 32.500 0.026 0.000 1.073 35 K HN 0.250 nan 8.250 nan 0.000 0.454 36 V N 5.000 124.960 119.914 0.076 0.000 2.814 36 V HA -0.137 3.983 4.120 -0.000 0.000 0.307 36 V C 1.358 177.486 176.094 0.056 0.000 1.089 36 V CA 0.118 62.480 62.300 0.104 0.000 1.212 36 V CB 0.479 32.407 31.823 0.175 0.000 0.912 36 V HN 0.794 nan 8.190 nan 0.000 0.497 37 L N 3.771 125.018 121.223 0.041 0.000 2.526 37 L HA 0.519 4.859 4.340 -0.000 0.000 0.210 37 L C 0.141 177.012 176.870 0.002 0.000 1.048 37 L CA 1.190 56.039 54.840 0.016 0.000 0.852 37 L CB 0.180 42.243 42.059 0.007 0.000 1.128 37 L HN 0.575 nan 8.230 nan 0.000 0.482 38 L N -0.650 120.571 121.223 -0.003 0.000 2.700 38 L HA 0.602 4.942 4.340 -0.000 0.000 0.255 38 L C -2.042 174.799 176.870 -0.048 0.000 0.933 38 L CA -0.434 54.388 54.840 -0.031 0.000 0.920 38 L CB 2.087 44.126 42.059 -0.033 0.000 1.472 38 L HN -0.037 nan 8.230 nan 0.000 0.426 39 A N 4.872 127.631 122.820 -0.103 0.000 2.359 39 A HA 0.648 4.968 4.320 -0.000 0.000 0.303 39 A C -1.300 176.181 177.584 -0.173 0.000 1.066 39 A CA -0.496 51.442 52.037 -0.164 0.000 0.730 39 A CB 1.475 20.262 19.000 -0.355 0.000 1.211 39 A HN 0.643 nan 8.150 nan 0.000 0.439 40 L N 5.211 126.343 121.223 -0.151 0.000 2.342 40 L HA 0.221 4.561 4.340 -0.000 0.000 0.285 40 L C -1.106 175.681 176.870 -0.138 0.000 1.095 40 L CA -1.587 53.177 54.840 -0.127 0.000 0.843 40 L CB 1.155 43.151 42.059 -0.104 0.000 1.201 40 L HN 0.649 nan 8.230 nan 0.000 0.445 41 P HA -0.235 nan 4.420 nan 0.000 0.210 41 P C 1.209 178.465 177.300 -0.074 0.000 1.185 41 P CA 1.647 64.672 63.100 -0.125 0.000 0.924 41 P CB 0.076 31.714 31.700 -0.103 0.000 0.786 42 R N -0.144 120.324 120.500 -0.054 0.000 2.062 42 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 42 R C 2.130 178.419 176.300 -0.017 0.000 1.136 42 R CA 1.637 57.717 56.100 -0.033 0.000 0.948 42 R CB -1.683 28.598 30.300 -0.032 0.000 0.845 42 R HN 0.085 nan 8.270 nan 0.000 0.430 43 D N 0.488 120.876 120.400 -0.020 0.000 2.309 43 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 43 D C 0.380 176.705 176.300 0.041 0.000 0.968 43 D CA 0.940 54.947 54.000 0.011 0.000 0.882 43 D CB -0.023 40.766 40.800 -0.017 0.000 0.918 43 D HN 0.239 nan 8.370 nan 0.000 0.503 44 Q N -0.445 119.340 119.800 -0.024 0.000 2.481 44 Q HA -0.181 4.159 4.340 -0.000 0.000 0.272 44 Q C -0.464 175.329 176.000 -0.345 0.000 1.157 44 Q CA 0.730 56.511 55.803 -0.037 0.000 0.935 44 Q CB -0.475 28.383 28.738 0.200 0.000 1.338 44 Q HN 0.068 nan 8.270 nan 0.000 0.494 45 K N -0.948 119.245 120.400 -0.345 0.000 2.155 45 K HA 0.644 4.964 4.320 -0.000 0.000 0.237 45 K C -0.175 176.299 176.600 -0.211 0.000 1.040 45 K CA -0.405 55.628 56.287 -0.424 0.000 0.912 45 K CB 0.912 33.267 32.500 -0.242 0.000 1.137 45 K HN -0.037 nan 8.250 nan 0.000 0.498 46 V N 1.288 121.125 119.914 -0.128 0.000 2.614 46 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 46 V C -0.857 175.238 176.094 0.003 0.000 1.031 46 V CA -0.890 61.417 62.300 0.011 0.000 0.899 46 V CB 1.781 33.673 31.823 0.115 0.000 1.037 46 V HN 0.383 nan 8.190 nan 0.000 0.456 47 V N 5.560 125.475 119.914 0.002 0.000 2.326 47 V HA 0.302 4.422 4.120 -0.000 0.000 0.249 47 V C 0.182 176.284 176.094 0.014 0.000 1.114 47 V CA -0.173 62.123 62.300 -0.006 0.000 1.028 47 V CB 0.879 32.693 31.823 -0.015 0.000 1.170 47 V HN 0.517 nan 8.190 nan 0.000 0.494 48 V N 3.928 123.843 119.914 0.001 0.000 2.513 48 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 48 V C 1.229 177.313 176.094 -0.016 0.000 1.035 48 V CA -0.525 61.777 62.300 0.003 0.000 0.889 48 V CB 2.037 33.856 31.823 -0.006 0.000 0.988 48 V HN 0.828 nan 8.190 nan 0.000 0.440 49 E N 2.815 123.012 120.200 -0.004 0.000 2.492 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.204 49 E C 1.719 178.315 176.600 -0.006 0.000 1.073 49 E CA 0.960 57.358 56.400 -0.003 0.000 0.887 49 E CB 0.164 29.868 29.700 0.006 0.000 0.813 49 E HN 0.933 nan 8.360 nan 0.000 0.562 50 G N 1.216 110.001 108.800 -0.024 0.000 2.605 50 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 50 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 50 G C 0.840 175.684 174.900 -0.094 0.000 1.279 50 G CA -0.028 45.054 45.100 -0.030 0.000 0.831 50 G HN 0.075 nan 8.290 nan 0.000 0.560 51 V N 1.505 121.246 119.914 -0.287 0.000 3.178 51 V HA 0.108 4.228 4.120 -0.000 0.000 0.306 51 V C 0.898 176.915 176.094 -0.128 0.000 1.107 51 V CA -0.036 61.968 62.300 -0.493 0.000 1.195 51 V CB 1.209 32.756 31.823 -0.461 0.000 0.993 51 V HN 0.516 nan 8.190 nan 0.000 0.493 52 N N 0.741 119.436 118.700 -0.008 0.000 2.677 52 N HA 0.588 5.328 4.740 -0.000 0.000 0.256 52 N C -0.952 174.577 175.510 0.032 0.000 1.441 52 N CA 0.051 53.124 53.050 0.039 0.000 0.902 52 N CB 1.644 40.184 38.487 0.089 0.000 1.540 52 N HN 0.469 nan 8.380 nan 0.000 0.382 53 V N 0.723 120.665 119.914 0.047 0.000 2.962 53 V HA -0.041 4.079 4.120 -0.000 0.000 0.431 53 V C -1.235 174.874 176.094 0.025 0.000 0.691 53 V CA -0.516 61.806 62.300 0.037 0.000 1.960 53 V CB -0.406 31.432 31.823 0.026 0.000 2.453 53 V HN 0.487 nan 8.190 nan 0.000 0.486 54 I N 3.854 124.438 120.570 0.023 0.000 2.697 54 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 54 I C 0.576 176.701 176.117 0.014 0.000 1.171 54 I CA -0.056 61.254 61.300 0.017 0.000 1.135 54 I CB 1.475 39.484 38.000 0.016 0.000 1.445 54 I HN 0.740 nan 8.210 nan 0.000 0.541 55 T N 4.501 119.062 114.554 0.012 0.000 2.913 55 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 55 T C 0.283 174.987 174.700 0.008 0.000 1.029 55 T CA -0.392 61.714 62.100 0.010 0.000 1.104 55 T CB 0.478 69.351 68.868 0.009 0.000 0.964 55 T HN 0.524 nan 8.240 nan 0.000 0.532 56 K N 3.433 123.838 120.400 0.007 0.000 2.205 56 K HA 0.328 4.648 4.320 -0.000 0.000 0.279 56 K C -0.343 176.260 176.600 0.005 0.000 1.027 56 K CA -0.814 55.476 56.287 0.006 0.000 0.932 56 K CB 0.599 33.102 32.500 0.005 0.000 1.032 56 K HN 0.365 nan 8.250 nan 0.000 0.466 57 N N 1.893 120.595 118.700 0.004 0.000 2.499 57 N HA 0.119 4.859 4.740 -0.000 0.000 0.281 57 N C -1.327 174.185 175.510 0.003 0.000 1.098 57 N CA -0.596 52.456 53.050 0.003 0.000 0.979 57 N CB 1.281 39.769 38.487 0.002 0.000 1.121 57 N HN 0.420 nan 8.380 nan 0.000 0.466 58 V N 4.830 124.745 119.914 0.002 0.000 2.259 58 V HA 0.315 4.435 4.120 -0.000 0.000 0.267 58 V C 0.362 176.457 176.094 0.001 0.000 1.051 58 V CA -0.235 62.066 62.300 0.002 0.000 0.830 58 V CB 0.332 32.156 31.823 0.002 0.000 1.080 58 V HN 0.733 nan 8.190 nan 0.000 0.467 59 K N 3.234 123.635 120.400 0.001 0.000 2.665 59 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 59 K C -2.115 174.485 176.600 0.001 0.000 1.135 59 K CA -1.028 55.259 56.287 0.001 0.000 1.089 59 K CB 1.315 33.815 32.500 0.001 0.000 0.817 59 K HN 0.383 nan 8.250 nan 0.000 0.506 60 P HA -0.160 nan 4.420 nan 0.000 0.210 60 P C 0.994 178.294 177.300 0.001 0.000 1.185 60 P CA 1.472 64.572 63.100 0.001 0.000 0.924 60 P CB 0.123 31.824 31.700 0.001 0.000 0.786 61 S N -1.381 114.320 115.700 0.001 0.000 2.571 61 S HA -0.066 4.404 4.470 -0.000 0.000 0.245 61 S C 1.069 175.669 174.600 0.000 0.000 0.976 61 S CA 0.718 58.919 58.200 0.001 0.000 0.954 61 S CB -0.774 62.426 63.200 0.001 0.000 0.756 61 S HN 0.061 nan 8.310 nan 0.000 0.535 62 M N 1.041 120.641 119.600 0.000 0.000 2.267 62 M HA 0.152 4.632 4.480 -0.000 0.000 0.303 62 M C 0.598 176.898 176.300 0.000 0.000 1.164 62 M CA -0.010 55.290 55.300 0.000 0.000 1.060 62 M CB -0.172 32.428 32.600 0.000 0.000 1.455 62 M HN -0.134 nan 8.290 nan 0.000 0.483 63 T N 3.707 118.261 114.554 0.000 0.000 2.542 63 T HA -0.070 4.280 4.350 -0.000 0.000 0.246 63 T C -0.014 174.687 174.700 0.000 0.000 1.052 63 T CA 0.656 62.756 62.100 0.000 0.000 1.251 63 T CB -1.236 67.632 68.868 -0.000 0.000 1.031 63 T HN 0.579 nan 8.240 nan 0.000 0.498 64 N N 3.184 121.885 118.700 0.000 0.000 3.996 64 N HA -0.110 4.630 4.740 -0.000 0.000 0.296 64 N C -2.704 172.806 175.510 0.001 0.000 2.150 64 N CA -0.335 52.716 53.050 0.001 0.000 2.698 64 N CB -0.151 38.337 38.487 0.001 0.000 0.443 64 N HN 0.322 nan 8.380 nan 0.000 0.615 65 P HA -0.069 nan 4.420 nan 0.000 0.236 65 P C 0.482 177.783 177.300 0.001 0.000 1.177 65 P CA 0.692 63.793 63.100 0.001 0.000 0.773 65 P CB 0.264 31.964 31.700 0.001 0.000 0.878 66 Q N 1.025 120.826 119.800 0.001 0.000 2.477 66 Q HA 0.221 4.561 4.340 -0.000 0.000 0.276 66 Q C 0.024 176.025 176.000 0.002 0.000 1.317 66 Q CA 0.233 56.037 55.803 0.001 0.000 0.963 66 Q CB -1.157 27.582 28.738 0.001 0.000 1.451 66 Q HN 0.150 nan 8.270 nan 0.000 0.492 67 G N 0.458 109.259 108.800 0.002 0.000 2.325 67 G HA2 0.512 4.472 3.960 -0.000 0.000 0.297 67 G HA3 0.512 4.472 3.960 -0.000 0.000 0.297 67 G C -0.427 174.475 174.900 0.002 0.000 1.448 67 G CA -0.113 44.988 45.100 0.002 0.000 0.838 67 G HN 0.721 nan 8.290 nan 0.000 0.579 68 G N -1.248 107.554 108.800 0.003 0.000 2.123 68 G HA2 0.144 4.104 3.960 -0.000 0.000 0.100 68 G HA3 0.144 4.104 3.960 -0.000 0.000 0.100 68 G C -0.591 174.312 174.900 0.004 0.000 1.023 68 G CA -0.124 44.978 45.100 0.003 0.000 1.101 68 G HN 0.782 nan 8.290 nan 0.000 0.331 69 Q N 2.026 121.829 119.800 0.004 0.000 2.337 69 Q HA 0.285 4.625 4.340 -0.000 0.000 0.255 69 Q C -0.440 175.563 176.000 0.006 0.000 1.205 69 Q CA 0.526 56.332 55.803 0.005 0.000 0.902 69 Q CB 1.004 29.745 28.738 0.006 0.000 1.433 69 Q HN 0.558 nan 8.270 nan 0.000 0.471 70 E N 1.791 121.995 120.200 0.006 0.000 2.212 70 E HA 0.198 4.548 4.350 -0.000 0.000 0.270 70 E C -0.935 175.670 176.600 0.008 0.000 0.956 70 E CA -0.613 55.791 56.400 0.006 0.000 0.825 70 E CB 1.408 31.111 29.700 0.005 0.000 1.167 70 E HN 0.284 nan 8.360 nan 0.000 0.400 71 Q N 3.418 123.223 119.800 0.008 0.000 2.333 71 Q HA 0.432 4.772 4.340 -0.000 0.000 0.267 71 Q C -1.336 174.670 176.000 0.008 0.000 1.012 71 Q CA -0.310 55.500 55.803 0.010 0.000 0.824 71 Q CB 1.356 30.101 28.738 0.012 0.000 1.290 71 Q HN 0.625 nan 8.270 nan 0.000 0.449 72 R N 1.197 121.703 120.500 0.009 0.000 2.752 72 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 72 R C -0.834 175.468 176.300 0.003 0.000 1.026 72 R CA -0.836 55.267 56.100 0.005 0.000 0.901 72 R CB 1.171 31.472 30.300 0.002 0.000 1.243 72 R HN 0.547 nan 8.270 nan 0.000 0.463 73 E N 1.014 121.212 120.200 -0.004 0.000 2.349 73 E HA 0.290 4.640 4.350 -0.000 0.000 0.262 73 E C -0.834 175.755 176.600 -0.020 0.000 1.088 73 E CA -0.614 55.778 56.400 -0.014 0.000 0.899 73 E CB 1.135 30.823 29.700 -0.020 0.000 1.044 73 E HN 0.157 nan 8.360 nan 0.000 0.420 74 L N 0.909 122.112 121.223 -0.034 0.000 2.362 74 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 74 L C -0.567 176.272 176.870 -0.052 0.000 0.998 74 L CA -0.468 54.353 54.840 -0.032 0.000 0.820 74 L CB 1.718 43.767 42.059 -0.017 0.000 1.270 74 L HN 0.642 nan 8.230 nan 0.000 0.415 75 A N 5.226 128.018 122.820 -0.047 0.000 2.351 75 A HA 0.721 5.041 4.320 -0.000 0.000 0.257 75 A C -0.521 177.022 177.584 -0.068 0.000 1.087 75 A CA -0.189 51.806 52.037 -0.069 0.000 0.798 75 A CB 0.193 19.138 19.000 -0.092 0.000 1.033 75 A HN 0.729 nan 8.150 nan 0.000 0.488 76 L N -0.250 120.924 121.223 -0.083 0.000 2.171 76 L HA 0.570 4.910 4.340 -0.000 0.000 0.253 76 L C 0.694 177.487 176.870 -0.129 0.000 1.054 76 L CA -1.072 53.754 54.840 -0.023 0.000 0.927 76 L CB 0.730 42.795 42.059 0.010 0.000 1.513 76 L HN 0.844 nan 8.230 nan 0.000 0.471 77 H N -0.177 118.923 119.070 0.050 0.000 4.577 77 H HA 0.334 4.890 4.556 -0.000 0.000 0.128 77 H C 0.114 175.524 175.328 0.136 0.000 1.298 77 H CA 0.412 56.503 56.048 0.071 0.000 1.079 77 H CB 0.850 30.629 29.762 0.029 0.000 1.566 77 H HN 0.567 nan 8.280 nan 0.000 0.316 78 A N 0.922 123.931 122.820 0.315 0.000 2.842 78 A HA 0.256 4.576 4.320 -0.000 0.000 0.298 78 A C 0.524 178.224 177.584 0.194 0.000 1.293 78 A CA -0.174 52.050 52.037 0.312 0.000 0.959 78 A CB -0.116 19.131 19.000 0.411 0.000 1.119 78 A HN 0.310 nan 8.150 nan 0.000 0.564 79 S N 0.076 115.862 115.700 0.143 0.000 2.556 79 S HA 0.099 4.569 4.470 -0.000 0.000 0.216 79 S C 0.516 175.141 174.600 0.041 0.000 0.970 79 S CA 0.060 58.311 58.200 0.085 0.000 0.912 79 S CB -0.078 63.171 63.200 0.081 0.000 0.790 79 S HN 0.768 nan 8.310 nan 0.000 0.504 80 K N 0.148 120.564 120.400 0.026 0.000 2.340 80 K HA 0.753 5.073 4.320 -0.000 0.000 0.244 80 K C -1.154 175.392 176.600 -0.091 0.000 0.973 80 K CA -0.838 55.415 56.287 -0.057 0.000 0.828 80 K CB 1.479 33.907 32.500 -0.119 0.000 1.226 80 K HN -0.161 nan 8.250 nan 0.000 0.437 81 V N 1.545 121.368 119.914 -0.152 0.000 2.513 81 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 81 V C 0.009 175.944 176.094 -0.265 0.000 1.035 81 V CA -0.949 61.226 62.300 -0.209 0.000 0.889 81 V CB 1.442 33.175 31.823 -0.150 0.000 0.988 81 V HN 1.011 nan 8.190 nan 0.000 0.440 82 A N 6.975 129.589 122.820 -0.343 0.000 3.077 82 A HA 0.136 4.456 4.320 -0.000 0.000 0.295 82 A C 0.446 177.979 177.584 -0.085 0.000 1.844 82 A CA 0.592 52.532 52.037 -0.161 0.000 1.214 82 A CB -1.635 17.267 19.000 -0.163 0.000 0.846 82 A HN 1.142 nan 8.150 nan 0.000 0.559 83 L N -1.589 119.576 121.223 -0.095 0.000 0.587 83 L HA -0.201 4.139 4.340 -0.000 0.000 0.356 83 L C -0.197 176.645 176.870 -0.046 0.000 0.984 83 L CA 0.249 55.066 54.840 -0.039 0.000 1.223 83 L CB -0.893 41.179 42.059 0.020 0.000 0.012 83 L HN 0.425 nan 8.230 nan 0.000 0.092 84 V N -0.345 119.552 119.914 -0.027 0.000 3.048 84 V HA 0.500 4.620 4.120 -0.000 0.000 0.303 84 V C -0.099 175.988 176.094 -0.011 0.000 1.214 84 V CA 0.401 62.686 62.300 -0.024 0.000 0.984 84 V CB 1.933 33.738 31.823 -0.030 0.000 1.054 84 V HN 1.113 nan 8.190 nan 0.000 0.430 85 D N 1.113 121.507 120.400 -0.009 0.000 2.116 85 D HA 0.167 4.807 4.640 -0.000 0.000 0.347 85 D C -1.622 174.675 176.300 -0.005 0.000 1.045 85 D CA 0.298 54.296 54.000 -0.004 0.000 0.885 85 D CB 0.337 41.136 40.800 -0.001 0.000 1.654 85 D HN 0.452 nan 8.370 nan 0.000 0.533 86 P HA 0.243 nan 4.420 nan 0.000 0.236 86 P C -0.525 176.771 177.300 -0.007 0.000 1.177 86 P CA 0.801 63.896 63.100 -0.007 0.000 0.773 86 P CB 0.346 32.041 31.700 -0.009 0.000 0.878 87 E N -3.201 116.994 120.200 -0.009 0.000 4.391 87 E HA -0.053 4.297 4.350 -0.000 0.000 0.406 87 E C -0.019 176.574 176.600 -0.012 0.000 0.551 87 E CA 0.601 56.995 56.400 -0.009 0.000 1.535 87 E CB -1.521 28.175 29.700 -0.006 0.000 1.941 87 E HN 0.426 nan 8.360 nan 0.000 0.312 88 T N -3.086 111.458 114.554 -0.016 0.000 2.787 88 T HA 0.652 5.002 4.350 -0.000 0.000 0.297 88 T C 0.749 175.430 174.700 -0.030 0.000 1.221 88 T CA -0.372 61.715 62.100 -0.021 0.000 1.006 88 T CB 1.694 70.551 68.868 -0.018 0.000 1.328 88 T HN 0.200 nan 8.240 nan 0.000 0.509 89 G N 0.159 108.936 108.800 -0.037 0.000 2.855 89 G HA2 0.448 4.408 3.960 -0.000 0.000 0.248 89 G HA3 0.448 4.408 3.960 -0.000 0.000 0.248 89 G C -0.598 174.273 174.900 -0.048 0.000 1.243 89 G CA 0.108 45.176 45.100 -0.052 0.000 0.881 89 G HN 1.280 nan 8.290 nan 0.000 0.598 90 K N -1.643 118.720 120.400 -0.061 0.000 2.806 90 K HA 0.498 4.818 4.320 -0.000 0.000 0.293 90 K C -0.295 176.269 176.600 -0.060 0.000 1.135 90 K CA -0.407 55.850 56.287 -0.050 0.000 0.960 90 K CB 0.093 32.572 32.500 -0.036 0.000 1.374 90 K HN 0.956 nan 8.250 nan 0.000 0.400 91 A N 1.820 124.609 122.820 -0.050 0.000 2.311 91 A HA 0.649 4.969 4.320 -0.000 0.000 0.269 91 A C 0.030 177.594 177.584 -0.034 0.000 1.514 91 A CA 0.681 52.688 52.037 -0.050 0.000 0.827 91 A CB -0.174 18.804 19.000 -0.038 0.000 1.358 91 A HN 1.080 nan 8.150 nan 0.000 0.549 92 T N -3.539 111.002 114.554 -0.021 0.000 3.041 92 T HA 0.620 4.970 4.350 -0.000 0.000 0.321 92 T C -0.041 174.658 174.700 -0.000 0.000 1.184 92 T CA -0.309 61.788 62.100 -0.006 0.000 1.050 92 T CB 1.671 70.543 68.868 0.007 0.000 1.159 92 T HN 0.939 nan 8.240 nan 0.000 0.469 93 R N 1.020 121.521 120.500 0.002 0.000 3.007 93 R HA 0.506 4.846 4.340 -0.000 0.000 0.162 93 R C -0.119 176.184 176.300 0.006 0.000 1.083 93 R CA -0.269 55.832 56.100 0.003 0.000 1.093 93 R CB -0.298 30.002 30.300 -0.000 0.000 1.305 93 R HN 0.413 nan 8.270 nan 0.000 0.511 94 V N 2.999 122.916 119.914 0.006 0.000 2.637 94 V HA 0.223 4.343 4.120 -0.000 0.000 0.296 94 V C -0.364 175.736 176.094 0.009 0.000 1.046 94 V CA 0.015 62.319 62.300 0.007 0.000 1.066 94 V CB 0.717 32.544 31.823 0.005 0.000 0.968 94 V HN 0.309 nan 8.190 nan 0.000 0.483 95 R N 4.167 124.673 120.500 0.009 0.000 2.584 95 R HA 0.743 5.083 4.340 -0.000 0.000 0.276 95 R C -0.539 175.766 176.300 0.009 0.000 1.046 95 R CA -0.835 55.272 56.100 0.011 0.000 0.906 95 R CB 2.180 32.488 30.300 0.013 0.000 1.215 95 R HN 0.779 nan 8.270 nan 0.000 0.449 96 K N 1.121 121.526 120.400 0.009 0.000 2.491 96 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 96 K C -1.518 175.087 176.600 0.007 0.000 0.982 96 K CA -0.820 55.471 56.287 0.007 0.000 0.794 96 K CB 0.853 33.357 32.500 0.006 0.000 1.488 96 K HN 0.642 nan 8.250 nan 0.000 0.360 97 Q N 0.738 120.542 119.800 0.006 0.000 2.257 97 Q HA 0.568 4.908 4.340 -0.000 0.000 0.262 97 Q C -0.205 175.798 176.000 0.006 0.000 0.997 97 Q CA -0.959 54.847 55.803 0.006 0.000 0.873 97 Q CB 1.427 30.168 28.738 0.005 0.000 1.312 97 Q HN 0.385 nan 8.270 nan 0.000 0.450 98 I N 0.740 121.313 120.570 0.006 0.000 3.846 98 I HA -0.026 4.144 4.170 -0.000 0.000 0.233 98 I C 1.616 177.736 176.117 0.005 0.000 1.435 98 I CA -0.349 60.954 61.300 0.005 0.000 0.795 98 I CB 0.314 38.318 38.000 0.006 0.000 1.760 98 I HN 0.729 nan 8.210 nan 0.000 0.818 99 V N -1.768 118.149 119.914 0.004 0.000 3.026 99 V HA -0.093 4.027 4.120 -0.000 0.000 0.265 99 V C 0.844 176.940 176.094 0.003 0.000 1.121 99 V CA 1.207 63.509 62.300 0.003 0.000 1.142 99 V CB -0.949 30.876 31.823 0.003 0.000 0.730 99 V HN 0.696 nan 8.190 nan 0.000 0.503 100 D N 1.765 122.167 120.400 0.004 0.000 2.619 100 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 100 D C 1.583 177.886 176.300 0.004 0.000 1.133 100 D CA 0.689 54.692 54.000 0.004 0.000 1.017 100 D CB 0.646 41.448 40.800 0.005 0.000 1.077 100 D HN 0.359 nan 8.370 nan 0.000 0.503 101 G N 2.296 111.098 108.800 0.004 0.000 2.479 101 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 101 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 101 G C 1.334 176.236 174.900 0.004 0.000 1.115 101 G CA 0.214 45.316 45.100 0.004 0.000 0.757 101 G HN 0.378 nan 8.290 nan 0.000 0.560 102 K N 0.214 120.616 120.400 0.003 0.000 2.706 102 K HA 0.159 4.479 4.320 -0.000 0.000 0.217 102 K C -0.107 176.495 176.600 0.004 0.000 1.019 102 K CA 0.164 56.453 56.287 0.003 0.000 1.181 102 K CB -0.164 32.337 32.500 0.002 0.000 0.940 102 K HN 0.101 nan 8.250 nan 0.000 0.491 103 K N 0.295 120.698 120.400 0.005 0.000 2.543 103 K HA 0.184 4.504 4.320 -0.000 0.000 0.255 103 K C -1.324 175.281 176.600 0.008 0.000 0.934 103 K CA -0.855 55.436 56.287 0.006 0.000 0.810 103 K CB 2.388 34.892 32.500 0.007 0.000 1.315 103 K HN -0.072 nan 8.250 nan 0.000 0.433 104 V N -0.043 119.877 119.914 0.009 0.000 2.483 104 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 104 V C 0.302 176.404 176.094 0.013 0.000 1.035 104 V CA -1.035 61.271 62.300 0.011 0.000 0.896 104 V CB 1.618 33.448 31.823 0.011 0.000 0.986 104 V HN 0.666 nan 8.190 nan 0.000 0.447 105 R N 2.068 122.576 120.500 0.013 0.000 2.542 105 R HA 0.846 5.186 4.340 -0.000 0.000 0.227 105 R C -0.790 175.521 176.300 0.019 0.000 1.257 105 R CA 0.005 56.114 56.100 0.016 0.000 1.053 105 R CB 1.620 31.928 30.300 0.013 0.000 1.463 105 R HN 1.024 nan 8.270 nan 0.000 0.550 106 V N -3.057 116.869 119.914 0.020 0.000 3.000 106 V HA 0.840 4.960 4.120 -0.000 0.000 0.300 106 V C -1.221 174.883 176.094 0.017 0.000 1.251 106 V CA -1.045 61.268 62.300 0.022 0.000 0.972 106 V CB 1.491 33.333 31.823 0.032 0.000 1.065 106 V HN 0.937 nan 8.190 nan 0.000 0.431 107 A N 1.932 124.759 122.820 0.013 0.000 2.590 107 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 107 A C -0.922 176.664 177.584 0.004 0.000 1.050 107 A CA 0.185 52.227 52.037 0.008 0.000 0.697 107 A CB 1.720 20.725 19.000 0.007 0.000 1.277 107 A HN 1.990 nan 8.150 nan 0.000 0.411 108 V N 1.240 121.154 119.914 0.001 0.000 6.976 108 V HA 0.718 4.838 4.120 -0.000 0.000 0.265 108 V C 1.798 177.889 176.094 -0.004 0.000 1.690 108 V CA 0.682 62.980 62.300 -0.004 0.000 0.585 108 V CB 0.883 32.701 31.823 -0.008 0.000 1.621 108 V HN 1.982 nan 8.190 nan 0.000 0.353 109 A N -0.042 122.774 122.820 -0.006 0.000 2.277 109 A HA 0.186 4.506 4.320 -0.000 0.000 0.208 109 A C 1.422 179.004 177.584 -0.004 0.000 1.202 109 A CA 1.900 53.934 52.037 -0.006 0.000 0.762 109 A CB -0.723 18.273 19.000 -0.007 0.000 0.770 109 A HN 0.984 nan 8.150 nan 0.000 0.487 110 S N -2.727 112.971 115.700 -0.002 0.000 4.390 110 S HA 0.548 5.018 4.470 -0.000 0.000 0.188 110 S C 0.257 174.858 174.600 0.001 0.000 1.268 110 S CA 0.868 59.067 58.200 -0.001 0.000 1.105 110 S CB 0.200 63.400 63.200 -0.001 0.000 2.050 110 S HN 1.376 nan 8.310 nan 0.000 0.689 111 G N 1.575 110.377 108.800 0.002 0.000 4.180 111 G HA2 0.421 4.381 3.960 -0.000 0.000 0.234 111 G HA3 0.421 4.381 3.960 -0.000 0.000 0.234 111 G C -1.677 173.227 174.900 0.006 0.000 3.778 111 G CA -0.479 44.623 45.100 0.004 0.000 0.598 111 G HN 0.416 nan 8.290 nan 0.000 0.220 112 K N 0.468 120.872 120.400 0.007 0.000 2.468 112 K HA 0.866 5.186 4.320 -0.000 0.000 0.252 112 K C -0.197 176.410 176.600 0.012 0.000 0.932 112 K CA -0.422 55.870 56.287 0.009 0.000 0.794 112 K CB 2.444 34.948 32.500 0.007 0.000 1.241 112 K HN 0.168 nan 8.250 nan 0.000 0.428 113 T N 0.000 114.563 114.554 0.016 0.000 3.816 113 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 113 T CA 0.000 62.113 62.100 0.022 0.000 1.349 113 T CB 0.000 68.884 68.868 0.026 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658