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 3i1p_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.172 121.747 120.570 0.009 0.000 2.147 2 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 2 I C 0.519 176.641 176.117 0.009 0.000 1.059 2 I CA 1.734 63.039 61.300 0.009 0.000 1.320 2 I CB -0.763 37.242 38.000 0.009 0.000 1.021 2 I HN 0.635 nan 8.210 nan 0.000 0.415 3 R N 0.634 121.140 120.500 0.010 0.000 2.522 3 R HA 0.220 4.560 4.340 -0.000 0.000 0.283 3 R C -0.323 175.984 176.300 0.012 0.000 1.074 3 R CA -0.813 55.294 56.100 0.011 0.000 0.925 3 R CB 1.948 32.255 30.300 0.011 0.000 1.205 3 R HN 0.012 nan 8.270 nan 0.000 0.436 4 E N 3.128 123.335 120.200 0.011 0.000 2.829 4 E HA -0.184 4.166 4.350 -0.000 0.000 0.264 4 E C 0.800 177.409 176.600 0.015 0.000 0.922 4 E CA 0.802 57.209 56.400 0.012 0.000 0.960 4 E CB 0.484 30.191 29.700 0.011 0.000 0.918 4 E HN 0.683 nan 8.360 nan 0.000 0.497 5 E N 4.238 124.448 120.200 0.016 0.000 2.267 5 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 5 E C 1.316 177.928 176.600 0.019 0.000 0.998 5 E CA 1.006 57.417 56.400 0.020 0.000 0.830 5 E CB -0.109 29.602 29.700 0.019 0.000 0.751 5 E HN 0.365 nan 8.360 nan 0.000 0.491 6 R N 0.572 121.082 120.500 0.016 0.000 2.117 6 R HA -0.091 4.249 4.340 -0.000 0.000 0.243 6 R C 2.490 178.800 176.300 0.017 0.000 1.143 6 R CA 1.554 57.663 56.100 0.015 0.000 0.968 6 R CB -0.486 29.822 30.300 0.012 0.000 0.863 6 R HN 0.264 nan 8.270 nan 0.000 0.444 7 L N 0.654 121.887 121.223 0.017 0.000 2.270 7 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 7 L C 1.677 178.560 176.870 0.021 0.000 1.104 7 L CA 0.522 55.373 54.840 0.017 0.000 0.804 7 L CB 0.118 42.186 42.059 0.015 0.000 0.937 7 L HN 0.179 nan 8.230 nan 0.000 0.450 8 L N 0.930 122.167 121.223 0.024 0.000 2.700 8 L HA -0.106 4.234 4.340 -0.000 0.000 0.240 8 L C 1.370 178.262 176.870 0.036 0.000 1.162 8 L CA 0.274 55.131 54.840 0.030 0.000 0.874 8 L CB -0.380 41.699 42.059 0.033 0.000 1.001 8 L HN 0.221 nan 8.230 nan 0.000 0.447 9 K N 0.593 121.012 120.400 0.032 0.000 3.277 9 K HA 0.040 4.360 4.320 -0.000 0.000 0.280 9 K C 0.925 177.546 176.600 0.035 0.000 1.182 9 K CA 0.282 56.590 56.287 0.034 0.000 1.219 9 K CB -0.752 31.765 32.500 0.028 0.000 1.373 9 K HN 0.202 nan 8.250 nan 0.000 0.392 10 V N -1.831 118.104 119.914 0.036 0.000 2.283 10 V HA 0.039 4.159 4.120 -0.000 0.000 0.239 10 V C 1.023 177.141 176.094 0.040 0.000 1.035 10 V CA -0.220 62.100 62.300 0.034 0.000 1.018 10 V CB -0.783 31.058 31.823 0.029 0.000 0.658 10 V HN 0.134 nan 8.190 nan 0.000 0.459 11 L N 0.636 121.884 121.223 0.042 0.000 2.558 11 L HA 0.033 4.373 4.340 -0.000 0.000 0.301 11 L C 1.533 178.434 176.870 0.051 0.000 1.267 11 L CA 1.364 56.231 54.840 0.046 0.000 0.854 11 L CB -0.467 41.619 42.059 0.046 0.000 1.103 11 L HN 0.362 nan 8.230 nan 0.000 0.522 12 R N 0.217 120.749 120.500 0.052 0.000 2.576 12 R HA 0.631 4.971 4.340 -0.000 0.000 0.237 12 R C -0.657 175.669 176.300 0.043 0.000 0.917 12 R CA 0.509 56.636 56.100 0.045 0.000 1.002 12 R CB 0.697 31.020 30.300 0.038 0.000 1.428 12 R HN 0.740 nan 8.270 nan 0.000 0.603 13 A N 0.137 122.988 122.820 0.051 0.000 2.601 13 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 13 A C -2.628 174.997 177.584 0.068 0.000 1.075 13 A CA -1.243 50.825 52.037 0.051 0.000 0.671 13 A CB 1.130 20.146 19.000 0.027 0.000 1.277 13 A HN -0.115 nan 8.150 nan 0.000 0.417 14 P HA 0.226 nan 4.420 nan 0.000 0.194 14 P C 0.563 177.967 177.300 0.173 0.000 1.105 14 P CA 2.001 65.153 63.100 0.085 0.000 0.797 14 P CB 0.638 32.382 31.700 0.073 0.000 0.687 15 H N -3.788 115.277 119.070 -0.009 0.000 1.795 15 H HA -0.032 4.524 4.556 -0.000 0.000 0.115 15 H C -0.503 174.817 175.328 -0.013 0.000 1.198 15 H CA 0.758 56.796 56.048 -0.016 0.000 0.412 15 H CB -0.531 29.254 29.762 0.038 0.000 0.313 15 H HN -0.150 nan 8.280 nan 0.000 0.206 16 V N 1.751 121.695 119.914 0.050 0.000 5.702 16 V HA -0.120 4.000 4.120 -0.000 0.000 0.268 16 V C -0.837 175.229 176.094 -0.047 0.000 0.689 16 V CA 1.485 63.782 62.300 -0.006 0.000 0.965 16 V CB -1.824 29.982 31.823 -0.030 0.000 1.107 16 V HN 0.574 nan 8.190 nan 0.000 0.434 17 S N 3.694 119.417 115.700 0.039 0.000 2.536 17 S HA 0.474 4.944 4.470 -0.000 0.000 0.246 17 S C 0.315 174.975 174.600 0.101 0.000 1.077 17 S CA -0.402 57.829 58.200 0.053 0.000 1.091 17 S CB 1.552 64.789 63.200 0.060 0.000 1.148 17 S HN 0.987 nan 8.310 nan 0.000 0.447 18 E N 1.837 122.072 120.200 0.059 0.000 3.606 18 E HA -0.269 4.081 4.350 -0.000 0.000 0.354 18 E C -0.439 176.202 176.600 0.068 0.000 1.569 18 E CA 0.695 57.130 56.400 0.059 0.000 1.986 18 E CB -0.754 28.983 29.700 0.062 0.000 1.813 18 E HN 0.390 nan 8.360 nan 0.000 0.435 19 K N 2.675 123.123 120.400 0.079 0.000 2.024 19 K HA 0.261 4.581 4.320 -0.000 0.000 0.210 19 K C 0.400 177.066 176.600 0.111 0.000 1.181 19 K CA 1.020 57.360 56.287 0.089 0.000 1.234 19 K CB -0.799 31.758 32.500 0.096 0.000 1.179 19 K HN 0.544 nan 8.250 nan 0.000 0.230 20 A N -0.209 122.629 122.820 0.030 0.000 1.902 20 A HA -0.065 4.255 4.320 -0.000 0.000 0.171 20 A C 0.691 178.181 177.584 -0.155 0.000 2.094 20 A CA 0.294 52.257 52.037 -0.124 0.000 1.626 20 A CB -0.178 18.802 19.000 -0.034 0.000 1.568 20 A HN 0.345 nan 8.150 nan 0.000 0.280 21 S N 0.072 115.750 115.700 -0.037 0.000 2.937 21 S HA 0.360 4.830 4.470 -0.000 0.000 0.252 21 S C 0.789 175.386 174.600 -0.006 0.000 1.022 21 S CA 0.917 59.101 58.200 -0.027 0.000 1.079 21 S CB -0.223 62.985 63.200 0.014 0.000 1.035 21 S HN 1.098 nan 8.310 nan 0.000 0.594 22 T N -0.635 113.919 114.554 0.000 0.000 2.709 22 T HA 0.659 5.009 4.350 -0.000 0.000 0.174 22 T C 1.946 176.650 174.700 0.007 0.000 0.774 22 T CA 0.483 62.588 62.100 0.008 0.000 1.309 22 T CB -0.784 68.096 68.868 0.018 0.000 2.586 22 T HN 0.237 nan 8.240 nan 0.000 0.401 23 A N 1.387 124.216 122.820 0.015 0.000 1.948 23 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 23 A C 2.543 180.136 177.584 0.014 0.000 1.177 23 A CA 2.041 54.088 52.037 0.017 0.000 0.636 23 A CB -1.094 17.921 19.000 0.024 0.000 0.815 23 A HN 0.590 nan 8.150 nan 0.000 0.449 24 M N -1.083 118.524 119.600 0.012 0.000 2.064 24 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 24 M C 2.153 178.442 176.300 -0.019 0.000 1.073 24 M CA 2.022 57.325 55.300 0.005 0.000 1.124 24 M CB -1.355 31.244 32.600 -0.001 0.000 1.326 24 M HN 0.628 nan 8.290 nan 0.000 0.410 25 E N 1.057 121.233 120.200 -0.040 0.000 2.086 25 E HA -0.240 4.110 4.350 -0.000 0.000 0.200 25 E C 1.936 178.529 176.600 -0.013 0.000 1.012 25 E CA 2.091 58.468 56.400 -0.037 0.000 0.812 25 E CB -0.296 29.383 29.700 -0.035 0.000 0.743 25 E HN 0.396 nan 8.360 nan 0.000 0.453 26 K N -0.233 120.165 120.400 -0.004 0.000 2.032 26 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 26 K C 2.377 178.980 176.600 0.005 0.000 1.048 26 K CA 1.605 57.894 56.287 0.003 0.000 0.927 26 K CB -0.492 32.011 32.500 0.006 0.000 0.712 26 K HN 0.182 nan 8.250 nan 0.000 0.441 27 S N 0.520 116.223 115.700 0.006 0.000 2.348 27 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 27 S C 0.393 174.997 174.600 0.007 0.000 1.033 27 S CA 1.555 59.760 58.200 0.009 0.000 1.010 27 S CB -0.294 62.914 63.200 0.014 0.000 0.891 27 S HN 0.617 nan 8.310 nan 0.000 0.442 28 N N -1.327 117.374 118.700 0.002 0.000 3.465 28 N HA 0.146 4.886 4.740 -0.000 0.000 0.244 28 N C -0.798 174.701 175.510 -0.018 0.000 1.454 28 N CA 0.238 53.287 53.050 -0.002 0.000 0.865 28 N CB 0.197 38.688 38.487 0.006 0.000 1.439 28 N HN 0.194 nan 8.380 nan 0.000 0.480 29 T N -0.766 113.775 114.554 -0.023 0.000 0.541 29 T HA -0.165 4.185 4.350 -0.000 0.000 0.774 29 T C -0.902 173.741 174.700 -0.095 0.000 0.992 29 T CA 0.388 62.458 62.100 -0.050 0.000 4.077 29 T CB -0.456 68.389 68.868 -0.038 0.000 2.303 29 T HN 0.937 nan 8.240 nan 0.000 0.398 30 I N 5.300 125.798 120.570 -0.119 0.000 2.569 30 I HA 0.756 4.926 4.170 -0.000 0.000 0.296 30 I C -0.112 175.885 176.117 -0.200 0.000 1.028 30 I CA -0.569 60.644 61.300 -0.145 0.000 1.082 30 I CB 1.886 39.823 38.000 -0.105 0.000 1.264 30 I HN 0.834 nan 8.210 nan 0.000 0.429 31 V N 6.923 126.694 119.914 -0.238 0.000 2.612 31 V HA 0.896 5.016 4.120 -0.000 0.000 0.301 31 V C -0.660 175.383 176.094 -0.085 0.000 1.046 31 V CA -0.460 61.703 62.300 -0.229 0.000 0.946 31 V CB 1.178 32.781 31.823 -0.368 0.000 1.003 31 V HN 0.967 nan 8.190 nan 0.000 0.459 32 L N -0.323 120.877 121.223 -0.038 0.000 2.947 32 L HA 0.661 5.001 4.340 -0.000 0.000 0.267 32 L C -0.566 176.340 176.870 0.059 0.000 1.004 32 L CA -1.325 53.526 54.840 0.019 0.000 0.937 32 L CB 1.562 43.610 42.059 -0.018 0.000 1.496 32 L HN 0.674 nan 8.230 nan 0.000 0.409 33 K N 0.112 120.575 120.400 0.104 0.000 2.542 33 K HA 0.333 4.653 4.320 -0.000 0.000 0.276 33 K C -0.002 176.645 176.600 0.078 0.000 0.963 33 K CA 0.836 57.205 56.287 0.138 0.000 0.975 33 K CB 0.774 33.345 32.500 0.118 0.000 0.901 33 K HN 0.544 nan 8.250 nan 0.000 0.506 34 V N 1.726 121.689 119.914 0.082 0.000 3.372 34 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 34 V C -0.337 175.787 176.094 0.049 0.000 1.530 34 V CA 0.080 62.407 62.300 0.046 0.000 1.080 34 V CB -0.762 31.078 31.823 0.027 0.000 0.929 34 V HN 1.056 nan 8.190 nan 0.000 0.455 35 A N 0.891 123.753 122.820 0.069 0.000 2.528 35 A HA -0.158 4.162 4.320 -0.000 0.000 0.683 35 A C 0.995 178.614 177.584 0.058 0.000 0.213 35 A CA 0.753 52.827 52.037 0.062 0.000 0.072 35 A CB -0.904 18.122 19.000 0.044 0.000 3.954 35 A HN 0.281 nan 8.150 nan 0.000 0.547 36 K N -0.759 119.673 120.400 0.053 0.000 2.076 36 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 36 K C 1.265 177.882 176.600 0.028 0.000 1.051 36 K CA 1.648 57.961 56.287 0.044 0.000 0.949 36 K CB -0.223 32.303 32.500 0.043 0.000 0.726 36 K HN 0.657 nan 8.250 nan 0.000 0.443 37 D N 0.717 121.132 120.400 0.025 0.000 2.123 37 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 37 D C 0.751 177.059 176.300 0.013 0.000 0.992 37 D CA 1.252 55.262 54.000 0.017 0.000 0.833 37 D CB -0.386 40.424 40.800 0.017 0.000 0.954 37 D HN 0.441 nan 8.370 nan 0.000 0.455 38 A N -1.397 121.433 122.820 0.016 0.000 6.880 38 A HA -0.130 4.190 4.320 -0.000 0.000 0.254 38 A C 1.167 178.754 177.584 0.006 0.000 2.140 38 A CA 2.146 54.189 52.037 0.010 0.000 0.766 38 A CB -1.233 17.769 19.000 0.004 0.000 0.986 38 A HN 0.546 nan 8.150 nan 0.000 0.395 39 T N -2.310 112.245 114.554 0.002 0.000 3.869 39 T HA 0.119 4.469 4.350 -0.000 0.000 0.331 39 T C 0.915 175.613 174.700 -0.003 0.000 0.879 39 T CA 1.566 63.666 62.100 0.000 0.000 1.166 39 T CB -1.222 67.648 68.868 0.004 0.000 1.037 39 T HN 2.374 nan 8.240 nan 0.000 0.562 40 K N -0.199 120.200 120.400 -0.002 0.000 3.606 40 K HA -0.242 4.078 4.320 -0.000 0.000 0.279 40 K C 1.205 177.803 176.600 -0.003 0.000 1.137 40 K CA 1.591 57.876 56.287 -0.004 0.000 1.058 40 K CB -1.702 30.793 32.500 -0.008 0.000 1.343 40 K HN 0.632 nan 8.250 nan 0.000 0.462 41 A N 0.249 123.069 122.820 -0.001 0.000 2.169 41 A HA 0.092 4.412 4.320 -0.000 0.000 0.210 41 A C 1.061 178.647 177.584 0.004 0.000 1.168 41 A CA 0.718 52.755 52.037 0.001 0.000 0.813 41 A CB 0.073 19.073 19.000 0.001 0.000 0.861 41 A HN 0.498 nan 8.150 nan 0.000 0.481 42 E N -0.779 119.424 120.200 0.004 0.000 2.501 42 E HA 0.301 4.651 4.350 -0.000 0.000 0.200 42 E C 1.085 177.690 176.600 0.007 0.000 1.016 42 E CA -0.158 56.246 56.400 0.008 0.000 0.921 42 E CB 0.419 30.125 29.700 0.010 0.000 1.034 42 E HN 0.654 nan 8.360 nan 0.000 0.468 43 I N 0.627 121.197 120.570 0.001 0.000 3.039 43 I HA -0.044 4.126 4.170 -0.000 0.000 0.270 43 I C 2.167 178.277 176.117 -0.012 0.000 1.150 43 I CA 0.443 61.739 61.300 -0.007 0.000 1.448 43 I CB 0.305 38.298 38.000 -0.011 0.000 1.197 43 I HN -0.085 nan 8.210 nan 0.000 0.450 44 K N 1.446 121.843 120.400 -0.006 0.000 2.147 44 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 44 K C 1.781 178.384 176.600 0.006 0.000 1.049 44 K CA 1.544 57.829 56.287 -0.003 0.000 0.936 44 K CB -0.009 32.492 32.500 0.001 0.000 0.722 44 K HN 0.422 nan 8.250 nan 0.000 0.446 45 A N 0.395 123.221 122.820 0.010 0.000 2.123 45 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 45 A C 1.953 179.553 177.584 0.027 0.000 1.152 45 A CA 1.007 53.055 52.037 0.018 0.000 0.728 45 A CB -0.175 18.835 19.000 0.016 0.000 0.814 45 A HN 0.379 nan 8.150 nan 0.000 0.464 46 A N -0.303 122.531 122.820 0.022 0.000 2.235 46 A HA 0.312 4.632 4.320 -0.000 0.000 0.208 46 A C 1.383 178.998 177.584 0.051 0.000 1.172 46 A CA 1.340 53.399 52.037 0.036 0.000 0.786 46 A CB -0.505 18.506 19.000 0.019 0.000 0.804 46 A HN 1.238 nan 8.150 nan 0.000 0.479 47 V N -5.440 114.496 119.914 0.037 0.000 3.415 47 V HA 0.183 4.303 4.120 -0.000 0.000 0.315 47 V C 1.070 177.200 176.094 0.060 0.000 1.516 47 V CA -0.024 62.312 62.300 0.060 0.000 1.122 47 V CB -0.293 31.519 31.823 -0.018 0.000 0.988 47 V HN 0.219 nan 8.190 nan 0.000 0.474 48 Q N 1.035 120.862 119.800 0.045 0.000 2.020 48 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 48 Q C 1.677 177.705 176.000 0.046 0.000 0.974 48 Q CA 1.576 57.402 55.803 0.038 0.000 0.829 48 Q CB 0.062 28.816 28.738 0.027 0.000 0.894 48 Q HN 0.572 nan 8.270 nan 0.000 0.433 49 K N 0.554 120.985 120.400 0.051 0.000 2.079 49 K HA 0.117 4.437 4.320 -0.000 0.000 0.214 49 K C 1.545 178.187 176.600 0.069 0.000 1.024 49 K CA -0.165 56.151 56.287 0.049 0.000 0.948 49 K CB -0.895 31.629 32.500 0.040 0.000 0.830 49 K HN 0.098 nan 8.250 nan 0.000 0.452 50 L N 0.737 122.013 121.223 0.089 0.000 2.473 50 L HA -0.129 4.211 4.340 -0.000 0.000 0.280 50 L C 0.011 177.013 176.870 0.219 0.000 1.266 50 L CA 0.384 55.297 54.840 0.122 0.000 0.824 50 L CB -0.096 42.061 42.059 0.163 0.000 1.091 50 L HN 0.371 nan 8.230 nan 0.000 0.534 51 F N 1.482 121.435 119.950 0.005 0.000 3.027 51 F HA -0.327 4.200 4.527 -0.000 0.000 0.276 51 F C 1.189 176.992 175.800 0.004 0.000 0.967 51 F CA 0.944 58.947 58.000 0.005 0.000 0.929 51 F CB -1.176 37.827 39.000 0.006 0.000 0.873 51 F HN 0.724 nan 8.300 nan 0.000 0.787 52 E N -2.629 117.620 120.200 0.081 0.000 3.361 52 E HA -0.342 4.008 4.350 -0.000 0.000 0.443 52 E C 1.174 177.817 176.600 0.072 0.000 1.573 52 E CA 1.914 58.347 56.400 0.056 0.000 1.190 52 E CB -1.492 28.232 29.700 0.040 0.000 1.374 52 E HN 0.543 nan 8.360 nan 0.000 0.442 53 V N 1.115 121.075 119.914 0.076 0.000 3.751 53 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 53 V C 0.951 177.085 176.094 0.067 0.000 1.010 53 V CA 0.451 62.787 62.300 0.060 0.000 1.015 53 V CB 0.769 32.622 31.823 0.050 0.000 1.240 53 V HN 0.611 nan 8.190 nan 0.000 0.438 54 E N -0.346 119.881 120.200 0.044 0.000 2.437 54 E HA 0.756 5.106 4.350 -0.000 0.000 0.253 54 E C -1.149 175.462 176.600 0.019 0.000 0.905 54 E CA -0.847 55.572 56.400 0.033 0.000 0.871 54 E CB 1.785 31.501 29.700 0.028 0.000 1.649 54 E HN 0.745 nan 8.360 nan 0.000 0.422 55 V N -0.075 119.845 119.914 0.010 0.000 3.114 55 V HA 0.209 4.329 4.120 -0.000 0.000 0.308 55 V C -0.019 176.078 176.094 0.006 0.000 1.168 55 V CA -0.375 61.928 62.300 0.005 0.000 1.015 55 V CB 1.952 33.772 31.823 -0.005 0.000 1.050 55 V HN 0.710 nan 8.190 nan 0.000 0.433 56 E N 2.356 122.560 120.200 0.006 0.000 1.989 56 E HA 0.045 4.395 4.350 -0.000 0.000 0.214 56 E C 0.022 176.625 176.600 0.005 0.000 0.915 56 E CA 1.554 57.958 56.400 0.006 0.000 1.012 56 E CB -0.101 29.603 29.700 0.007 0.000 0.865 56 E HN 0.480 nan 8.360 nan 0.000 0.577 57 V N 0.717 120.634 119.914 0.005 0.000 2.628 57 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 57 V C -0.526 175.572 176.094 0.007 0.000 1.045 57 V CA -0.869 61.434 62.300 0.004 0.000 0.905 57 V CB 1.863 33.687 31.823 0.001 0.000 0.997 57 V HN 0.191 nan 8.190 nan 0.000 0.436 58 V N 5.823 125.741 119.914 0.006 0.000 3.134 58 V HA 0.640 4.760 4.120 -0.000 0.000 0.313 58 V C -0.343 175.760 176.094 0.015 0.000 1.069 58 V CA -0.494 61.816 62.300 0.015 0.000 1.048 58 V CB 2.023 33.850 31.823 0.008 0.000 1.119 58 V HN 1.001 nan 8.190 nan 0.000 0.461 59 N N 2.338 121.058 118.700 0.033 0.000 2.640 59 N HA 0.291 5.031 4.740 -0.000 0.000 0.262 59 N C -0.364 175.143 175.510 -0.006 0.000 1.174 59 N CA -0.257 52.794 53.050 0.002 0.000 0.791 59 N CB 1.650 40.127 38.487 -0.017 0.000 1.279 59 N HN 0.900 nan 8.380 nan 0.000 0.535 60 T N -0.733 113.809 114.554 -0.019 0.000 2.833 60 T HA 0.828 5.178 4.350 -0.000 0.000 0.292 60 T C 0.182 174.832 174.700 -0.083 0.000 1.031 60 T CA -0.518 61.567 62.100 -0.025 0.000 0.937 60 T CB 0.903 69.760 68.868 -0.019 0.000 1.256 60 T HN 0.345 nan 8.240 nan 0.000 0.551 61 L N -2.552 118.614 121.223 -0.095 0.000 3.077 61 L HA 0.642 4.982 4.340 -0.000 0.000 0.254 61 L C -1.036 175.730 176.870 -0.174 0.000 0.959 61 L CA -1.187 53.570 54.840 -0.138 0.000 1.030 61 L CB 0.458 42.408 42.059 -0.180 0.000 1.679 61 L HN 0.560 nan 8.230 nan 0.000 0.468 62 V N 1.525 121.333 119.914 -0.177 0.000 3.295 62 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 62 V C 0.339 176.236 176.094 -0.328 0.000 1.068 62 V CA 0.066 62.229 62.300 -0.228 0.000 1.062 62 V CB 1.552 33.285 31.823 -0.151 0.000 1.162 62 V HN 1.045 nan 8.190 nan 0.000 0.456 63 V N -0.882 118.767 119.914 -0.442 0.000 3.188 63 V HA 0.777 4.897 4.120 -0.000 0.000 0.305 63 V C -1.221 174.700 176.094 -0.288 0.000 1.232 63 V CA -1.260 60.776 62.300 -0.440 0.000 1.043 63 V CB 2.124 33.498 31.823 -0.749 0.000 1.068 63 V HN 0.734 nan 8.190 nan 0.000 0.439 64 K N 1.491 121.808 120.400 -0.139 0.000 2.221 64 K HA 0.750 5.070 4.320 -0.000 0.000 0.258 64 K C 0.218 176.859 176.600 0.069 0.000 0.944 64 K CA 0.255 56.527 56.287 -0.024 0.000 0.823 64 K CB 1.797 34.288 32.500 -0.014 0.000 1.113 64 K HN 1.208 nan 8.250 nan 0.000 0.431 65 G N 2.392 111.277 108.800 0.142 0.000 2.403 65 G HA2 0.152 4.112 3.960 -0.000 0.000 0.259 65 G HA3 0.152 4.112 3.960 -0.000 0.000 0.259 65 G C -0.432 174.536 174.900 0.114 0.000 1.244 65 G CA -0.527 44.687 45.100 0.190 0.000 0.849 65 G HN 0.433 nan 8.290 nan 0.000 0.532 66 K N -0.254 120.212 120.400 0.109 0.000 2.187 66 K HA 0.373 4.693 4.320 -0.000 0.000 0.247 66 K C -0.301 176.337 176.600 0.062 0.000 1.019 66 K CA -0.271 56.060 56.287 0.074 0.000 0.893 66 K CB 1.477 34.019 32.500 0.069 0.000 1.025 66 K HN 0.273 nan 8.250 nan 0.000 0.500 67 V N 0.809 120.753 119.914 0.049 0.000 2.789 67 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 67 V C -0.770 175.349 176.094 0.041 0.000 1.073 67 V CA -0.188 62.138 62.300 0.044 0.000 0.921 67 V CB 1.639 33.484 31.823 0.036 0.000 1.009 67 V HN 0.873 nan 8.190 nan 0.000 0.426 68 K N 2.503 122.931 120.400 0.045 0.000 1.617 68 K HA 0.465 4.785 4.320 -0.000 0.000 0.274 68 K C -0.789 175.851 176.600 0.066 0.000 0.689 68 K CA -0.433 55.882 56.287 0.047 0.000 0.367 68 K CB 0.542 33.065 32.500 0.039 0.000 2.461 68 K HN 0.917 nan 8.250 nan 0.000 0.857 69 R N 1.279 121.817 120.500 0.064 0.000 3.683 69 R HA -0.187 4.153 4.340 -0.000 0.000 0.557 69 R C -0.771 175.621 176.300 0.154 0.000 0.304 69 R CA 1.592 57.742 56.100 0.084 0.000 1.724 69 R CB -1.502 28.864 30.300 0.110 0.000 1.069 69 R HN 0.724 nan 8.270 nan 0.000 0.564 70 H N -1.218 117.856 119.070 0.007 0.000 1.461 70 H HA -0.206 4.350 4.556 -0.000 0.000 0.092 70 H C 0.782 176.114 175.328 0.006 0.000 1.699 70 H CA 1.787 57.839 56.048 0.006 0.000 1.897 70 H CB -1.140 28.626 29.762 0.006 0.000 2.252 70 H HN 0.923 nan 8.280 nan 0.000 0.960 71 G N -0.674 108.231 108.800 0.176 0.000 2.474 71 G HA2 0.067 4.027 3.960 -0.000 0.000 0.205 71 G HA3 0.067 4.027 3.960 -0.000 0.000 0.205 71 G C 0.803 175.749 174.900 0.077 0.000 1.934 71 G CA 0.527 45.681 45.100 0.091 0.000 0.713 71 G HN 0.480 nan 8.290 nan 0.000 0.773 72 Q N 0.294 120.134 119.800 0.067 0.000 2.224 72 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 72 Q C 1.515 177.528 176.000 0.022 0.000 0.970 72 Q CA 0.677 56.504 55.803 0.039 0.000 0.865 72 Q CB 0.043 28.800 28.738 0.031 0.000 0.922 72 Q HN 0.067 nan 8.270 nan 0.000 0.445 73 R N -0.164 120.358 120.500 0.035 0.000 2.527 73 R HA 0.638 4.978 4.340 -0.000 0.000 0.243 73 R C -0.236 176.021 176.300 -0.072 0.000 1.206 73 R CA -0.726 55.314 56.100 -0.100 0.000 1.134 73 R CB 0.425 30.531 30.300 -0.324 0.000 1.347 73 R HN 0.096 nan 8.270 nan 0.000 0.580 74 I N -2.588 117.854 120.570 -0.213 0.000 3.105 74 I HA 0.510 4.680 4.170 -0.000 0.000 0.309 74 I C -1.048 175.019 176.117 -0.082 0.000 1.438 74 I CA -0.185 61.082 61.300 -0.055 0.000 0.938 74 I CB 2.279 40.273 38.000 -0.011 0.000 1.328 74 I HN 0.686 nan 8.210 nan 0.000 0.522 75 G N 1.680 110.491 108.800 0.018 0.000 2.523 75 G HA2 0.704 4.664 3.960 -0.000 0.000 0.291 75 G HA3 0.704 4.664 3.960 -0.000 0.000 0.291 75 G C -2.121 172.804 174.900 0.042 0.000 1.450 75 G CA -0.725 44.391 45.100 0.027 0.000 0.790 75 G HN 0.610 nan 8.290 nan 0.000 0.496 76 R N -0.565 119.958 120.500 0.039 0.000 2.799 76 R HA 0.591 4.931 4.340 -0.000 0.000 0.270 76 R C -0.149 176.180 176.300 0.048 0.000 1.010 76 R CA -0.838 55.289 56.100 0.044 0.000 0.916 76 R CB 1.929 32.253 30.300 0.039 0.000 1.228 76 R HN 0.634 nan 8.270 nan 0.000 0.469 77 R N 0.156 120.690 120.500 0.057 0.000 2.517 77 R HA 0.317 4.657 4.340 -0.000 0.000 0.250 77 R C -0.055 176.293 176.300 0.080 0.000 1.213 77 R CA -0.484 55.653 56.100 0.062 0.000 1.146 77 R CB 0.774 31.113 30.300 0.065 0.000 1.279 77 R HN 0.440 nan 8.270 nan 0.000 0.597 78 S N -0.456 115.302 115.700 0.097 0.000 2.730 78 S HA 0.172 4.642 4.470 -0.000 0.000 0.284 78 S C -0.927 173.790 174.600 0.195 0.000 1.153 78 S CA -0.825 57.445 58.200 0.116 0.000 0.995 78 S CB 0.769 64.028 63.200 0.099 0.000 1.058 78 S HN 0.341 nan 8.310 nan 0.000 0.552 79 D N 2.651 123.148 120.400 0.162 0.000 2.249 79 D HA 0.343 4.983 4.640 -0.000 0.000 0.246 79 D C -0.268 176.170 176.300 0.229 0.000 1.114 79 D CA -0.158 53.937 54.000 0.158 0.000 0.854 79 D CB 0.576 41.403 40.800 0.046 0.000 1.132 79 D HN 0.538 nan 8.370 nan 0.000 0.461 80 W N 0.780 122.084 121.300 0.006 0.000 2.736 80 W HA 0.594 5.254 4.660 -0.000 0.000 0.355 80 W C -0.484 176.028 176.519 -0.011 0.000 1.102 80 W CA -1.251 56.094 57.345 0.001 0.000 1.164 80 W CB 0.723 30.188 29.460 0.008 0.000 1.422 80 W HN 0.116 nan 8.180 nan 0.000 0.572 81 K N 1.763 122.222 120.400 0.098 0.000 2.207 81 K HA 0.413 4.733 4.320 -0.000 0.000 0.255 81 K C -0.434 176.152 176.600 -0.022 0.000 0.941 81 K CA -0.503 55.746 56.287 -0.063 0.000 0.825 81 K CB 2.031 34.529 32.500 -0.005 0.000 1.119 81 K HN 0.440 nan 8.250 nan 0.000 0.430 82 K N 1.020 121.343 120.400 -0.129 0.000 2.267 82 K HA 0.508 4.828 4.320 -0.000 0.000 0.236 82 K C -0.065 176.554 176.600 0.030 0.000 1.030 82 K CA -0.377 55.891 56.287 -0.032 0.000 0.930 82 K CB 1.706 34.168 32.500 -0.064 0.000 1.182 82 K HN 0.704 nan 8.250 nan 0.000 0.474 83 A N 0.106 122.973 122.820 0.079 0.000 2.068 83 A HA 0.191 4.511 4.320 -0.000 0.000 0.206 83 A C -0.770 176.917 177.584 0.172 0.000 1.822 83 A CA 0.252 52.329 52.037 0.067 0.000 0.899 83 A CB -0.343 18.657 19.000 -0.000 0.000 1.251 83 A HN 0.719 nan 8.150 nan 0.000 0.599 84 Y N -0.782 119.489 120.300 -0.048 0.000 2.908 84 Y HA -0.178 4.372 4.550 -0.000 0.000 0.107 84 Y C 1.191 177.067 175.900 -0.041 0.000 1.948 84 Y CA 0.170 58.246 58.100 -0.041 0.000 1.029 84 Y CB -1.902 36.533 38.460 -0.041 0.000 1.668 84 Y HN 0.086 nan 8.280 nan 0.000 0.326 85 V N 1.091 121.005 119.914 -0.001 0.000 2.295 85 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 85 V C 1.429 177.532 176.094 0.014 0.000 1.049 85 V CA 2.624 64.915 62.300 -0.014 0.000 1.024 85 V CB -0.583 31.200 31.823 -0.067 0.000 0.648 85 V HN 1.323 nan 8.190 nan 0.000 0.447 86 T N -2.285 112.283 114.554 0.023 0.000 3.784 86 T HA -0.220 4.130 4.350 -0.000 0.000 0.389 86 T C -0.546 174.161 174.700 0.011 0.000 0.762 86 T CA 0.354 62.471 62.100 0.029 0.000 2.079 86 T CB -2.446 66.445 68.868 0.038 0.000 1.764 86 T HN 0.385 nan 8.240 nan 0.000 0.812 87 L N 1.570 122.794 121.223 0.002 0.000 2.529 87 L HA 0.186 4.526 4.340 -0.000 0.000 0.287 87 L C 1.883 178.758 176.870 0.008 0.000 1.241 87 L CA 0.179 55.020 54.840 0.001 0.000 0.857 87 L CB 0.398 42.457 42.059 -0.001 0.000 1.113 87 L HN 0.589 nan 8.230 nan 0.000 0.504 88 K N 2.355 122.761 120.400 0.010 0.000 1.993 88 K HA -0.056 4.264 4.320 -0.000 0.000 0.220 88 K C 0.841 177.449 176.600 0.012 0.000 1.014 88 K CA 1.733 58.027 56.287 0.012 0.000 1.028 88 K CB 0.046 32.554 32.500 0.013 0.000 0.862 88 K HN 0.711 nan 8.250 nan 0.000 0.446 89 E N -1.221 118.986 120.200 0.013 0.000 3.155 89 E HA 0.077 4.427 4.350 -0.000 0.000 0.208 89 E C 0.606 177.215 176.600 0.013 0.000 1.060 89 E CA -0.054 56.353 56.400 0.012 0.000 1.522 89 E CB 0.522 30.229 29.700 0.011 0.000 1.433 89 E HN 0.374 nan 8.360 nan 0.000 0.709 90 G N 3.777 112.586 108.800 0.015 0.000 2.778 90 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.287 90 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.287 90 G C 0.042 174.954 174.900 0.020 0.000 0.747 90 G CA -0.099 45.010 45.100 0.016 0.000 1.961 90 G HN 0.014 nan 8.290 nan 0.000 0.539 91 Q N 1.700 121.511 119.800 0.019 0.000 2.262 91 Q HA 0.015 4.355 4.340 -0.000 0.000 0.298 91 Q C 0.055 176.072 176.000 0.028 0.000 1.083 91 Q CA 0.494 56.310 55.803 0.022 0.000 0.962 91 Q CB 0.683 29.432 28.738 0.018 0.000 1.104 91 Q HN 0.541 nan 8.270 nan 0.000 0.376 92 N N 1.594 120.318 118.700 0.040 0.000 2.683 92 N HA 0.442 5.182 4.740 -0.000 0.000 0.135 92 N C 0.199 175.745 175.510 0.061 0.000 1.546 92 N CA -0.062 53.015 53.050 0.046 0.000 1.140 92 N CB 0.347 38.865 38.487 0.051 0.000 1.077 92 N HN 0.283 nan 8.380 nan 0.000 0.390 93 L N 0.000 121.283 121.223 0.100 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.925 54.840 0.141 0.000 0.813 93 L CB 0.000 42.098 42.059 0.065 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502