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 2v3c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIIWPSYIDK KKSRREGRKV PEELAIEKPS LKDIEKALKK LGLEPKIYRD DATA SEQUENCE KRYPRQHWEI CGCVEVDYKG NKLQLLKEIC KIIKGKN 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.667 32.600 0.111 0.000 1.302 2 I N 3.175 123.730 120.570 -0.025 0.000 2.396 2 I HA 0.479 4.649 4.170 0.000 0.000 0.292 2 I C -0.528 175.458 176.117 -0.217 0.000 0.999 2 I CA -0.548 60.604 61.300 -0.247 0.000 1.310 2 I CB 1.076 38.854 38.000 -0.370 0.000 1.404 2 I HN 0.704 nan 8.210 nan 0.000 0.496 3 I N 5.205 125.553 120.570 -0.370 0.000 2.437 3 I HA 0.246 4.416 4.170 0.000 0.000 0.279 3 I C -0.818 174.989 176.117 -0.516 0.000 1.028 3 I CA -0.465 60.691 61.300 -0.239 0.000 1.142 3 I CB 0.741 38.685 38.000 -0.093 0.000 1.266 3 I HN 0.471 nan 8.210 nan 0.000 0.461 4 W N 7.313 128.117 121.300 -0.826 0.000 2.313 4 W HA 0.340 5.000 4.660 -0.000 0.000 0.328 4 W C -1.626 174.512 176.519 -0.635 0.000 1.197 4 W CA -1.449 55.439 57.345 -0.762 0.000 1.235 4 W CB 0.058 28.851 29.460 -1.112 0.000 1.158 4 W HN 0.296 nan 8.180 nan 0.000 0.578 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 1.695 178.926 177.300 -0.116 0.000 1.150 5 P CA 1.936 64.969 63.100 -0.113 0.000 0.837 5 P CB 0.176 31.837 31.700 -0.066 0.000 0.786 6 S N -1.684 113.887 115.700 -0.216 0.000 2.407 6 S HA -0.214 4.256 4.470 0.000 0.000 0.235 6 S C 1.540 176.169 174.600 0.048 0.000 1.036 6 S CA 1.101 59.215 58.200 -0.143 0.000 1.013 6 S CB -1.069 61.918 63.200 -0.354 0.000 0.820 6 S HN 0.141 nan 8.310 nan 0.000 0.476 7 Y N 1.074 121.323 120.300 -0.086 0.000 2.465 7 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 7 Y C 1.571 177.463 175.900 -0.014 0.000 1.150 7 Y CA 0.092 58.172 58.100 -0.032 0.000 1.293 7 Y CB -0.580 37.879 38.460 -0.002 0.000 0.977 7 Y HN 0.431 nan 8.280 nan 0.000 0.556 8 I N -3.553 117.097 120.570 0.133 0.000 3.376 8 I HA 0.289 4.459 4.170 0.000 0.000 0.326 8 I C -0.355 175.789 176.117 0.044 0.000 1.538 8 I CA -0.339 61.005 61.300 0.074 0.000 0.989 8 I CB 0.417 38.452 38.000 0.057 0.000 1.413 8 I HN -0.282 nan 8.210 nan 0.000 0.547 9 D N 2.794 123.221 120.400 0.045 0.000 2.563 9 D HA 0.089 4.729 4.640 0.000 0.000 0.222 9 D C 1.408 177.729 176.300 0.034 0.000 1.145 9 D CA -0.059 53.960 54.000 0.032 0.000 1.001 9 D CB 0.869 41.686 40.800 0.027 0.000 1.049 9 D HN 0.352 nan 8.370 nan 0.000 0.515 10 K N 1.445 121.863 120.400 0.029 0.000 2.206 10 K HA -0.225 4.095 4.320 0.000 0.000 0.211 10 K C 0.702 177.319 176.600 0.029 0.000 1.047 10 K CA 1.310 57.612 56.287 0.026 0.000 0.933 10 K CB 0.185 32.697 32.500 0.020 0.000 0.721 10 K HN 0.045 nan 8.250 nan 0.000 0.471 11 K N 1.249 121.667 120.400 0.030 0.000 3.226 11 K HA 0.107 4.427 4.320 0.000 0.000 0.268 11 K C -0.702 175.924 176.600 0.042 0.000 1.217 11 K CA 0.143 56.451 56.287 0.034 0.000 1.242 11 K CB 0.622 33.141 32.500 0.032 0.000 1.389 11 K HN 0.042 nan 8.250 nan 0.000 0.406 12 K N -0.634 119.793 120.400 0.044 0.000 2.568 12 K HA 0.224 4.544 4.320 0.000 0.000 0.273 12 K C -0.882 175.750 176.600 0.054 0.000 0.951 12 K CA -0.437 55.883 56.287 0.055 0.000 0.854 12 K CB 1.316 33.852 32.500 0.060 0.000 1.424 12 K HN 0.080 nan 8.250 nan 0.000 0.427 13 S N 1.123 116.859 115.700 0.059 0.000 2.713 13 S HA 0.465 4.935 4.470 0.000 0.000 0.283 13 S C 0.726 175.359 174.600 0.055 0.000 1.161 13 S CA -0.663 57.568 58.200 0.051 0.000 0.999 13 S CB 1.435 64.662 63.200 0.046 0.000 1.039 13 S HN 0.546 nan 8.310 nan 0.000 0.548 14 R N 0.636 121.162 120.500 0.042 0.000 2.073 14 R HA 0.027 4.367 4.340 0.000 0.000 0.234 14 R C 2.193 178.521 176.300 0.047 0.000 1.134 14 R CA 1.083 57.206 56.100 0.039 0.000 0.952 14 R CB -0.836 29.478 30.300 0.023 0.000 0.850 14 R HN 0.624 nan 8.270 nan 0.000 0.433 15 R N 1.169 121.693 120.500 0.040 0.000 2.237 15 R HA -0.078 4.262 4.340 0.000 0.000 0.219 15 R C 1.494 177.823 176.300 0.048 0.000 1.080 15 R CA 0.972 57.093 56.100 0.036 0.000 0.995 15 R CB 0.105 30.422 30.300 0.028 0.000 0.875 15 R HN 0.360 nan 8.270 nan 0.000 0.462 16 E N -2.065 118.176 120.200 0.070 0.000 2.216 16 E HA 0.020 4.370 4.350 0.000 0.000 0.192 16 E C 0.871 177.572 176.600 0.169 0.000 0.973 16 E CA 0.787 57.242 56.400 0.091 0.000 0.851 16 E CB 0.539 30.294 29.700 0.091 0.000 0.804 16 E HN 0.466 nan 8.360 nan 0.000 0.477 17 G N 0.162 109.070 108.800 0.181 0.000 4.226 17 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 17 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 17 G C -0.019 175.010 174.900 0.215 0.000 0.817 17 G CA -0.642 44.630 45.100 0.286 0.000 0.879 17 G HN -0.003 nan 8.290 nan 0.000 0.669 18 R N 1.105 121.680 120.500 0.126 0.000 2.491 18 R HA 0.469 4.809 4.340 0.000 0.000 0.283 18 R C 0.530 176.849 176.300 0.031 0.000 1.072 18 R CA 0.246 56.399 56.100 0.088 0.000 1.048 18 R CB 0.341 30.677 30.300 0.059 0.000 0.983 18 R HN 0.120 nan 8.270 nan 0.000 0.450 19 K N 2.441 122.836 120.400 -0.010 0.000 2.447 19 K HA 0.125 4.445 4.320 0.000 0.000 0.205 19 K C -0.463 176.113 176.600 -0.041 0.000 1.059 19 K CA -0.086 56.155 56.287 -0.077 0.000 1.065 19 K CB 1.183 33.550 32.500 -0.222 0.000 0.885 19 K HN 0.440 nan 8.250 nan 0.000 0.545 20 V N -1.287 118.624 119.914 -0.005 0.000 2.864 20 V HA 0.579 4.699 4.120 0.000 0.000 0.314 20 V C -2.946 173.152 176.094 0.008 0.000 1.073 20 V CA -3.029 59.272 62.300 0.001 0.000 0.956 20 V CB 1.789 33.618 31.823 0.012 0.000 1.023 20 V HN -0.157 nan 8.190 nan 0.000 0.435 21 P HA 0.276 nan 4.420 nan 0.000 0.273 21 P C 0.401 177.707 177.300 0.011 0.000 1.250 21 P CA -0.128 62.977 63.100 0.008 0.000 0.793 21 P CB 0.594 32.297 31.700 0.005 0.000 1.011 22 E N 0.065 120.272 120.200 0.012 0.000 2.158 22 E HA -0.133 4.217 4.350 0.000 0.000 0.191 22 E C 0.910 177.517 176.600 0.011 0.000 0.982 22 E CA 0.818 57.225 56.400 0.013 0.000 0.823 22 E CB -0.243 29.465 29.700 0.014 0.000 0.766 22 E HN 0.561 nan 8.360 nan 0.000 0.468 23 E N 0.378 120.583 120.200 0.008 0.000 2.520 23 E HA -0.092 4.258 4.350 0.000 0.000 0.201 23 E C 0.897 177.501 176.600 0.006 0.000 1.122 23 E CA 0.224 56.629 56.400 0.007 0.000 0.896 23 E CB 0.203 29.906 29.700 0.006 0.000 0.891 23 E HN 0.121 nan 8.360 nan 0.000 0.533 24 L N -2.661 118.567 121.223 0.007 0.000 4.117 24 L HA 0.306 4.646 4.340 0.000 0.000 0.403 24 L C 0.239 177.114 176.870 0.009 0.000 1.051 24 L CA 0.255 55.099 54.840 0.007 0.000 1.521 24 L CB 0.056 42.119 42.059 0.005 0.000 1.894 24 L HN -0.108 nan 8.230 nan 0.000 0.632 25 A N 1.396 124.223 122.820 0.013 0.000 2.310 25 A HA 0.644 4.964 4.320 0.000 0.000 0.260 25 A C 0.092 177.684 177.584 0.014 0.000 1.112 25 A CA 0.227 52.274 52.037 0.017 0.000 0.804 25 A CB 0.040 19.053 19.000 0.022 0.000 1.081 25 A HN 0.444 nan 8.150 nan 0.000 0.499 26 I N -2.456 118.123 120.570 0.015 0.000 2.785 26 I HA 0.562 4.732 4.170 0.000 0.000 0.302 26 I C -0.776 175.349 176.117 0.012 0.000 1.069 26 I CA -0.810 60.496 61.300 0.011 0.000 1.045 26 I CB 1.572 39.576 38.000 0.007 0.000 1.236 26 I HN 0.845 nan 8.210 nan 0.000 0.429 27 E N 4.417 124.623 120.200 0.010 0.000 2.194 27 E HA 0.335 4.685 4.350 0.000 0.000 0.284 27 E C -0.932 175.674 176.600 0.010 0.000 1.035 27 E CA -0.777 55.630 56.400 0.012 0.000 0.836 27 E CB 0.750 30.456 29.700 0.011 0.000 1.070 27 E HN 0.540 nan 8.360 nan 0.000 0.401 28 K N 1.970 122.376 120.400 0.011 0.000 3.851 28 K HA -0.092 4.228 4.320 0.000 0.000 0.284 28 K C -2.325 174.276 176.600 0.002 0.000 1.048 28 K CA -0.038 56.254 56.287 0.008 0.000 0.862 28 K CB -0.949 31.556 32.500 0.008 0.000 1.439 28 K HN 0.617 nan 8.250 nan 0.000 0.446 29 P HA 0.045 nan 4.420 nan 0.000 0.271 29 P C -0.290 177.004 177.300 -0.011 0.000 1.216 29 P CA -0.104 62.992 63.100 -0.006 0.000 0.771 29 P CB 1.308 33.003 31.700 -0.007 0.000 0.864 30 S N 2.093 117.784 115.700 -0.015 0.000 2.621 30 S HA 0.280 4.750 4.470 0.000 0.000 0.302 30 S C 0.930 175.513 174.600 -0.028 0.000 1.093 30 S CA -0.812 57.377 58.200 -0.018 0.000 1.017 30 S CB 1.034 64.225 63.200 -0.015 0.000 1.077 30 S HN 0.151 nan 8.310 nan 0.000 0.517 31 L N 0.664 121.869 121.223 -0.031 0.000 2.456 31 L HA 0.139 4.479 4.340 0.000 0.000 0.224 31 L C 1.707 178.553 176.870 -0.041 0.000 1.148 31 L CA 1.598 56.413 54.840 -0.042 0.000 0.825 31 L CB -1.367 40.667 42.059 -0.041 0.000 0.937 31 L HN 0.717 nan 8.230 nan 0.000 0.450 32 K N -1.030 119.350 120.400 -0.033 0.000 2.202 32 K HA 0.034 4.354 4.320 0.000 0.000 0.201 32 K C 1.588 178.170 176.600 -0.030 0.000 1.051 32 K CA 0.536 56.804 56.287 -0.032 0.000 0.977 32 K CB -0.156 32.328 32.500 -0.026 0.000 0.792 32 K HN 0.042 nan 8.250 nan 0.000 0.469 33 D N 0.576 120.960 120.400 -0.027 0.000 2.264 33 D HA -0.047 4.593 4.640 0.000 0.000 0.208 33 D C 1.470 177.752 176.300 -0.030 0.000 0.966 33 D CA 0.862 54.847 54.000 -0.025 0.000 0.864 33 D CB 0.050 40.838 40.800 -0.020 0.000 0.933 33 D HN 0.197 nan 8.370 nan 0.000 0.499 34 I N 0.075 120.624 120.570 -0.036 0.000 2.703 34 I HA -0.064 4.106 4.170 0.000 0.000 0.259 34 I C 2.276 178.365 176.117 -0.047 0.000 1.151 34 I CA 0.476 61.750 61.300 -0.043 0.000 1.470 34 I CB -0.096 37.873 38.000 -0.052 0.000 1.112 34 I HN -0.053 nan 8.210 nan 0.000 0.437 35 E N 2.111 122.284 120.200 -0.044 0.000 2.046 35 E HA -0.175 4.175 4.350 0.000 0.000 0.190 35 E C 2.131 178.709 176.600 -0.038 0.000 0.982 35 E CA 1.080 57.455 56.400 -0.042 0.000 0.800 35 E CB 0.200 29.875 29.700 -0.042 0.000 0.756 35 E HN 0.262 nan 8.360 nan 0.000 0.449 36 K N 0.609 120.989 120.400 -0.034 0.000 2.001 36 K HA -0.095 4.225 4.320 0.000 0.000 0.208 36 K C 2.293 178.874 176.600 -0.032 0.000 1.048 36 K CA 0.998 57.267 56.287 -0.030 0.000 0.932 36 K CB -0.438 32.047 32.500 -0.025 0.000 0.715 36 K HN 0.206 nan 8.250 nan 0.000 0.437 37 A N 2.379 125.179 122.820 -0.034 0.000 1.849 37 A HA -0.183 4.137 4.320 0.000 0.000 0.217 37 A C 2.237 179.792 177.584 -0.048 0.000 1.202 37 A CA 1.608 53.622 52.037 -0.038 0.000 0.629 37 A CB -1.117 17.860 19.000 -0.039 0.000 0.834 37 A HN 0.242 nan 8.150 nan 0.000 0.447 38 L N -1.140 120.048 121.223 -0.058 0.000 2.563 38 L HA -0.229 4.111 4.340 0.000 0.000 0.230 38 L C 2.405 179.245 176.870 -0.051 0.000 1.162 38 L CA 1.468 56.266 54.840 -0.070 0.000 0.812 38 L CB -0.351 41.667 42.059 -0.070 0.000 0.935 38 L HN 0.368 nan 8.230 nan 0.000 0.451 39 K N 0.644 121.021 120.400 -0.039 0.000 2.078 39 K HA -0.035 4.285 4.320 0.000 0.000 0.203 39 K C 1.616 178.200 176.600 -0.026 0.000 1.043 39 K CA 1.099 57.369 56.287 -0.029 0.000 0.960 39 K CB 0.059 32.544 32.500 -0.025 0.000 0.761 39 K HN -0.039 nan 8.250 nan 0.000 0.448 40 K N 0.656 121.040 120.400 -0.027 0.000 2.687 40 K HA -0.014 4.306 4.320 0.000 0.000 0.197 40 K C 0.089 176.675 176.600 -0.025 0.000 1.018 40 K CA 0.526 56.800 56.287 -0.023 0.000 1.035 40 K CB -0.077 32.410 32.500 -0.022 0.000 0.834 40 K HN 0.192 nan 8.250 nan 0.000 0.496 41 L N -1.040 120.165 121.223 -0.030 0.000 3.333 41 L HA 0.214 4.554 4.340 0.000 0.000 0.299 41 L C 0.673 177.533 176.870 -0.017 0.000 1.256 41 L CA -0.326 54.495 54.840 -0.032 0.000 1.037 41 L CB 0.974 42.994 42.059 -0.065 0.000 1.423 41 L HN 0.159 nan 8.230 nan 0.000 0.605 42 G N 1.568 110.361 108.800 -0.011 0.000 2.295 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 42 G C -0.212 174.693 174.900 0.007 0.000 1.055 42 G CA 0.272 45.372 45.100 0.000 0.000 0.922 42 G HN 0.260 nan 8.290 nan 0.000 0.503 43 L N -0.655 120.566 121.223 -0.003 0.000 2.330 43 L HA 0.601 4.941 4.340 0.000 0.000 0.271 43 L C 0.025 176.896 176.870 0.001 0.000 1.013 43 L CA -1.112 53.732 54.840 0.007 0.000 0.816 43 L CB 1.537 43.593 42.059 -0.005 0.000 1.287 43 L HN -0.032 nan 8.230 nan 0.000 0.435 44 E N 2.833 123.040 120.200 0.011 0.000 2.261 44 E HA 0.294 4.644 4.350 0.000 0.000 0.239 44 E C -2.432 174.173 176.600 0.008 0.000 0.991 44 E CA -1.626 54.777 56.400 0.006 0.000 0.847 44 E CB 0.472 30.179 29.700 0.011 0.000 1.223 44 E HN 0.268 nan 8.360 nan 0.000 0.446 45 P HA 0.242 nan 4.420 nan 0.000 0.290 45 P C -0.473 176.829 177.300 0.003 0.000 1.275 45 P CA -0.660 62.440 63.100 0.001 0.000 0.841 45 P CB 1.184 32.873 31.700 -0.019 0.000 1.042 46 K N 3.100 123.522 120.400 0.038 0.000 2.397 46 K HA 0.469 4.789 4.320 0.000 0.000 0.253 46 K C -0.481 176.147 176.600 0.048 0.000 0.932 46 K CA -0.725 55.571 56.287 0.016 0.000 0.795 46 K CB 1.422 33.931 32.500 0.016 0.000 1.159 46 K HN 0.378 nan 8.250 nan 0.000 0.424 47 I N 2.422 122.945 120.570 -0.079 0.000 2.581 47 I HA 0.175 4.345 4.170 0.000 0.000 0.288 47 I C -0.549 175.460 176.117 -0.179 0.000 1.047 47 I CA -0.784 60.481 61.300 -0.059 0.000 1.374 47 I CB 0.266 38.215 38.000 -0.086 0.000 1.423 47 I HN 0.457 nan 8.210 nan 0.000 0.549 48 Y N 4.204 124.434 120.300 -0.117 0.000 2.488 48 Y HA 0.345 4.895 4.550 0.000 0.000 0.330 48 Y C 0.826 176.679 175.900 -0.079 0.000 1.013 48 Y CA -0.765 57.278 58.100 -0.096 0.000 1.304 48 Y CB 1.082 39.471 38.460 -0.118 0.000 1.098 48 Y HN 0.411 nan 8.280 nan 0.000 0.498 49 R N 0.215 120.722 120.500 0.012 0.000 2.280 49 R HA -0.069 4.271 4.340 0.000 0.000 0.207 49 R C 0.309 176.636 176.300 0.045 0.000 1.043 49 R CA 1.343 57.451 56.100 0.013 0.000 1.006 49 R CB 0.142 30.432 30.300 -0.016 0.000 0.885 49 R HN 0.609 nan 8.270 nan 0.000 0.467 50 D N 0.194 120.638 120.400 0.073 0.000 2.369 50 D HA 0.019 4.659 4.640 0.000 0.000 0.211 50 D C 0.072 176.437 176.300 0.108 0.000 1.077 50 D CA -0.010 54.038 54.000 0.080 0.000 0.842 50 D CB 0.182 41.023 40.800 0.067 0.000 0.947 50 D HN -0.064 nan 8.370 nan 0.000 0.509 51 K N 0.413 120.890 120.400 0.128 0.000 2.090 51 K HA 0.649 4.969 4.320 0.000 0.000 0.249 51 K C 0.006 176.762 176.600 0.259 0.000 0.995 51 K CA -0.632 55.761 56.287 0.176 0.000 0.914 51 K CB 1.508 34.084 32.500 0.127 0.000 1.057 51 K HN -0.071 nan 8.250 nan 0.000 0.462 52 R N 0.513 121.218 120.500 0.343 0.000 2.668 52 R HA 0.190 4.530 4.340 0.000 0.000 0.272 52 R C -1.465 174.892 176.300 0.095 0.000 1.019 52 R CA -0.900 55.338 56.100 0.230 0.000 0.894 52 R CB 0.989 31.337 30.300 0.080 0.000 1.228 52 R HN 0.457 nan 8.270 nan 0.000 0.460 53 Y N 3.499 123.610 120.300 -0.315 0.000 2.359 53 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 53 Y C -1.824 173.808 175.900 -0.446 0.000 1.058 53 Y CA -2.321 55.342 58.100 -0.727 0.000 1.244 53 Y CB 1.114 39.197 38.460 -0.628 0.000 1.187 53 Y HN 0.464 nan 8.280 nan 0.000 0.510 54 P HA -0.202 nan 4.420 nan 0.000 0.215 54 P C 0.997 178.036 177.300 -0.434 0.000 1.157 54 P CA 2.334 65.202 63.100 -0.387 0.000 0.874 54 P CB 0.196 31.661 31.700 -0.393 0.000 0.790 55 R N -0.867 119.157 120.500 -0.793 0.000 2.355 55 R HA -0.082 4.258 4.340 0.000 0.000 0.219 55 R C 0.588 176.611 176.300 -0.462 0.000 1.107 55 R CA 0.967 56.750 56.100 -0.528 0.000 1.021 55 R CB -0.467 29.480 30.300 -0.589 0.000 0.852 55 R HN 0.410 nan 8.270 nan 0.000 0.475 56 Q N -1.447 117.967 119.800 -0.644 0.000 2.275 56 Q HA 0.034 4.374 4.340 0.000 0.000 0.314 56 Q C -0.010 175.243 176.000 -1.244 0.000 0.851 56 Q CA -0.147 54.841 55.803 -1.358 0.000 1.083 56 Q CB 0.655 28.775 28.738 -1.030 0.000 1.341 56 Q HN 0.453 nan 8.270 nan 0.000 0.402 57 H N -1.488 117.235 119.070 -0.579 0.000 2.525 57 H HA -0.257 4.300 4.556 0.000 0.000 0.295 57 H C 1.221 176.493 175.328 -0.093 0.000 1.114 57 H CA 2.212 58.124 56.048 -0.227 0.000 1.206 57 H CB -0.323 29.410 29.762 -0.048 0.000 1.352 57 H HN 0.677 nan 8.280 nan 0.000 0.547 58 W N 2.219 123.143 121.300 -0.626 0.000 2.588 58 W HA 0.187 4.847 4.660 0.000 0.000 0.277 58 W C 0.489 176.929 176.519 -0.132 0.000 1.221 58 W CA -0.056 57.072 57.345 -0.361 0.000 1.355 58 W CB -0.310 28.893 29.460 -0.429 0.000 1.083 58 W HN 0.341 nan 8.180 nan 0.000 0.581 59 E N 2.206 122.031 120.200 -0.624 0.000 2.383 59 E HA 0.247 4.597 4.350 0.000 0.000 0.264 59 E C -0.242 176.298 176.600 -0.100 0.000 1.050 59 E CA -0.491 55.784 56.400 -0.209 0.000 0.896 59 E CB 0.990 30.526 29.700 -0.274 0.000 0.982 59 E HN 0.293 nan 8.360 nan 0.000 0.424 60 I N 3.847 124.415 120.570 -0.003 0.000 2.361 60 I HA 0.128 4.298 4.170 0.000 0.000 0.282 60 I C 0.562 176.693 176.117 0.024 0.000 1.075 60 I CA -0.951 60.364 61.300 0.025 0.000 1.205 60 I CB 0.275 38.302 38.000 0.045 0.000 1.406 60 I HN 0.769 nan 8.210 nan 0.000 0.481 61 C N 2.135 121.453 119.300 0.029 0.000 2.912 61 C HA 0.611 5.071 4.460 0.000 0.000 0.274 61 C C 1.256 176.270 174.990 0.041 0.000 1.248 61 C CA 0.030 59.064 59.018 0.027 0.000 1.694 61 C CB -0.959 26.789 27.740 0.012 0.000 2.024 61 C HN 0.950 nan 8.230 nan 0.000 0.605 62 G N 0.363 109.208 108.800 0.076 0.000 2.750 62 G HA2 0.071 4.031 3.960 0.000 0.000 0.228 62 G HA3 0.071 4.031 3.960 0.000 0.000 0.228 62 G C -0.422 174.455 174.900 -0.038 0.000 1.367 62 G CA 0.074 45.198 45.100 0.040 0.000 0.871 62 G HN 2.546 nan 8.290 nan 0.000 0.560 63 C N -2.461 116.766 119.300 -0.123 0.000 3.276 63 C HA 0.629 5.089 4.460 0.000 0.000 0.394 63 C C -0.341 174.508 174.990 -0.237 0.000 1.065 63 C CA -0.122 58.707 59.018 -0.315 0.000 1.159 63 C CB 1.059 28.300 27.740 -0.831 0.000 1.527 63 C HN 2.242 nan 8.230 nan 0.000 0.571 64 V N 3.389 123.162 119.914 -0.235 0.000 2.408 64 V HA 0.459 4.579 4.120 0.000 0.000 0.267 64 V C 0.414 176.404 176.094 -0.173 0.000 1.047 64 V CA 0.655 62.875 62.300 -0.134 0.000 0.937 64 V CB 0.958 32.719 31.823 -0.103 0.000 0.999 64 V HN 0.962 nan 8.190 nan 0.000 0.472 65 E N 5.788 125.932 120.200 -0.094 0.000 2.109 65 E HA 0.529 4.879 4.350 0.000 0.000 0.278 65 E C -1.254 175.326 176.600 -0.033 0.000 0.954 65 E CA -0.296 56.032 56.400 -0.121 0.000 0.779 65 E CB 1.928 31.520 29.700 -0.179 0.000 1.093 65 E HN 0.562 nan 8.360 nan 0.000 0.401 66 V N 3.214 123.111 119.914 -0.029 0.000 3.181 66 V HA 0.410 4.530 4.120 0.000 0.000 0.314 66 V C -1.372 174.744 176.094 0.037 0.000 1.173 66 V CA -0.642 61.663 62.300 0.009 0.000 1.052 66 V CB 2.216 34.041 31.823 0.003 0.000 1.123 66 V HN 0.823 nan 8.190 nan 0.000 0.454 67 D N 1.363 121.801 120.400 0.064 0.000 2.408 67 D HA 0.280 4.920 4.640 0.000 0.000 0.261 67 D C -1.861 174.525 176.300 0.143 0.000 1.190 67 D CA -0.074 53.973 54.000 0.078 0.000 0.910 67 D CB 1.049 41.877 40.800 0.047 0.000 1.097 67 D HN 0.469 nan 8.370 nan 0.000 0.522 68 Y N 2.487 122.787 120.300 -0.000 0.000 2.602 68 Y HA 0.414 4.964 4.550 0.000 0.000 0.342 68 Y C 0.337 176.240 175.900 0.005 0.000 1.029 68 Y CA -0.664 57.438 58.100 0.003 0.000 1.080 68 Y CB 1.845 40.308 38.460 0.005 0.000 1.284 68 Y HN -0.007 nan 8.280 nan 0.000 0.485 69 K N 1.829 121.840 120.400 -0.648 0.000 2.380 69 K HA 0.265 4.585 4.320 0.000 0.000 0.200 69 K C 0.879 177.105 176.600 -0.624 0.000 1.201 69 K CA 0.625 56.627 56.287 -0.475 0.000 0.916 69 K CB 0.217 32.530 32.500 -0.312 0.000 1.187 69 K HN 0.915 nan 8.250 nan 0.000 0.498 70 G N 2.060 110.175 108.800 -1.142 0.000 2.443 70 G HA2 -0.084 3.876 3.960 0.000 0.000 0.286 70 G HA3 -0.084 3.876 3.960 0.000 0.000 0.286 70 G C 0.178 174.944 174.900 -0.222 0.000 1.393 70 G CA -0.378 44.369 45.100 -0.589 0.000 1.080 70 G HN 0.188 nan 8.290 nan 0.000 0.566 71 N N -0.036 118.687 118.700 0.038 0.000 2.412 71 N HA -0.021 4.719 4.740 0.000 0.000 0.254 71 N C 1.254 176.925 175.510 0.268 0.000 1.232 71 N CA 0.119 53.239 53.050 0.116 0.000 0.880 71 N CB 1.529 40.074 38.487 0.097 0.000 1.076 71 N HN 0.615 nan 8.380 nan 0.000 0.458 72 K N 3.124 123.628 120.400 0.174 0.000 2.076 72 K HA 0.014 4.334 4.320 0.000 0.000 0.204 72 K C 1.674 178.327 176.600 0.088 0.000 1.051 72 K CA 0.241 56.632 56.287 0.173 0.000 0.949 72 K CB 0.079 32.651 32.500 0.120 0.000 0.726 72 K HN 0.347 nan 8.250 nan 0.000 0.443 73 L N 1.895 123.145 121.223 0.045 0.000 1.990 73 L HA -0.249 4.091 4.340 0.000 0.000 0.213 73 L C 2.458 179.342 176.870 0.023 0.000 1.072 73 L CA 1.801 56.645 54.840 0.007 0.000 0.755 73 L CB -1.105 40.950 42.059 -0.006 0.000 0.889 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 Q N -0.757 119.073 119.800 0.049 0.000 2.029 74 Q HA -0.296 4.044 4.340 0.000 0.000 0.209 74 Q C 2.215 178.227 176.000 0.019 0.000 0.999 74 Q CA 1.927 57.759 55.803 0.048 0.000 0.857 74 Q CB -0.692 28.101 28.738 0.091 0.000 0.926 74 Q HN 0.387 nan 8.270 nan 0.000 0.415 75 L N 0.970 122.201 121.223 0.014 0.000 1.963 75 L HA -0.265 4.075 4.340 0.000 0.000 0.220 75 L C 2.394 179.222 176.870 -0.069 0.000 1.076 75 L CA 1.695 56.458 54.840 -0.128 0.000 0.772 75 L CB -0.767 41.145 42.059 -0.246 0.000 0.892 75 L HN 0.237 nan 8.230 nan 0.000 0.435 76 L N -0.730 120.482 121.223 -0.018 0.000 2.064 76 L HA -0.330 4.010 4.340 0.000 0.000 0.216 76 L C 2.744 179.613 176.870 -0.001 0.000 1.077 76 L CA 1.812 56.658 54.840 0.009 0.000 0.766 76 L CB -1.035 41.036 42.059 0.020 0.000 0.890 76 L HN 0.409 nan 8.230 nan 0.000 0.435 77 K N 0.027 120.424 120.400 -0.005 0.000 2.002 77 K HA -0.160 4.160 4.320 0.000 0.000 0.209 77 K C 1.851 178.443 176.600 -0.013 0.000 1.048 77 K CA 1.168 57.452 56.287 -0.005 0.000 0.930 77 K CB -0.292 32.207 32.500 -0.001 0.000 0.714 77 K HN 0.418 nan 8.250 nan 0.000 0.438 78 E N 0.877 121.062 120.200 -0.026 0.000 2.019 78 E HA -0.216 4.134 4.350 0.000 0.000 0.208 78 E C 2.171 178.750 176.600 -0.036 0.000 1.030 78 E CA 1.538 57.916 56.400 -0.036 0.000 0.856 78 E CB -0.337 29.327 29.700 -0.060 0.000 0.781 78 E HN 0.171 nan 8.360 nan 0.000 0.471 79 I N 0.933 121.473 120.570 -0.049 0.000 2.161 79 I HA -0.474 3.696 4.170 0.000 0.000 0.246 79 I C 2.699 178.803 176.117 -0.023 0.000 1.048 79 I CA 1.331 62.607 61.300 -0.040 0.000 1.314 79 I CB -0.470 37.506 38.000 -0.039 0.000 1.014 79 I HN 0.371 nan 8.210 nan 0.000 0.418 80 C N 0.521 119.813 119.300 -0.012 0.000 2.367 80 C HA -0.242 4.218 4.460 0.000 0.000 0.276 80 C C 2.764 177.750 174.990 -0.007 0.000 1.195 80 C CA 1.343 60.358 59.018 -0.004 0.000 1.756 80 C CB -1.087 26.655 27.740 0.003 0.000 2.046 80 C HN 0.456 nan 8.230 nan 0.000 0.453 81 K N 0.511 120.906 120.400 -0.009 0.000 2.063 81 K HA -0.129 4.191 4.320 0.000 0.000 0.208 81 K C 1.720 178.314 176.600 -0.010 0.000 1.048 81 K CA 1.518 57.800 56.287 -0.008 0.000 0.928 81 K CB -0.284 32.211 32.500 -0.008 0.000 0.713 81 K HN 0.549 nan 8.250 nan 0.000 0.442 82 I N 0.959 121.520 120.570 -0.015 0.000 2.208 82 I HA -0.284 3.886 4.170 0.000 0.000 0.245 82 I C 2.222 178.331 176.117 -0.014 0.000 1.097 82 I CA 1.396 62.685 61.300 -0.017 0.000 1.363 82 I CB -0.548 37.438 38.000 -0.024 0.000 1.051 82 I HN 0.152 nan 8.210 nan 0.000 0.413 83 I N 0.551 121.113 120.570 -0.014 0.000 2.493 83 I HA -0.212 3.958 4.170 0.000 0.000 0.254 83 I C 2.514 178.626 176.117 -0.008 0.000 1.160 83 I CA 1.157 62.450 61.300 -0.012 0.000 1.445 83 I CB -0.335 37.659 38.000 -0.011 0.000 1.086 83 I HN 0.228 nan 8.210 nan 0.000 0.433 84 K N 0.697 121.094 120.400 -0.006 0.000 2.128 84 K HA 0.081 4.401 4.320 0.000 0.000 0.202 84 K C 2.099 178.696 176.600 -0.004 0.000 1.050 84 K CA 1.072 57.357 56.287 -0.004 0.000 0.966 84 K CB -0.450 32.049 32.500 -0.002 0.000 0.759 84 K HN 0.298 nan 8.250 nan 0.000 0.454 85 G N 2.249 111.045 108.800 -0.006 0.000 2.501 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 85 G C 0.796 175.692 174.900 -0.005 0.000 1.114 85 G CA 0.410 45.507 45.100 -0.005 0.000 0.757 85 G HN 0.083 nan 8.290 nan 0.000 0.559 86 K N 1.426 121.822 120.400 -0.006 0.000 2.263 86 K HA 0.124 4.444 4.320 0.000 0.000 0.272 86 K C 0.121 176.718 176.600 -0.005 0.000 1.033 86 K CA -0.639 55.645 56.287 -0.006 0.000 0.884 86 K CB 0.493 32.989 32.500 -0.008 0.000 1.107 86 K HN 0.268 nan 8.250 nan 0.000 0.460 87 N N 0.000 118.698 118.700 -0.004 0.000 1.763 87 N HA 0.000 4.740 4.740 0.000 0.000 0.220 87 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 87 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667