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 2zkq_1_j DATA FIRST_RESID 19 DATA SEQUENCE RIRITLTSRN VKSLEKVCAD LIRGAKEKNL KVKGPVRMPT KTLRITTRKT DATA SEQUENCE PCGEGSKTWD RFQMRIHKRL IDLHSPSEIV KQITSISIEP GVEVEVT 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.219 176.300 -0.136 0.000 0.893 19 R CA 0.000 55.885 56.100 -0.358 0.000 0.921 19 R CB 0.000 30.098 30.300 -0.337 0.000 0.687 20 I N 1.004 121.527 120.570 -0.078 0.000 2.404 20 I HA 0.497 4.667 4.170 0.000 0.000 0.293 20 I C 0.176 176.287 176.117 -0.011 0.000 0.992 20 I CA -0.873 60.404 61.300 -0.039 0.000 1.149 20 I CB 1.841 39.822 38.000 -0.031 0.000 1.315 20 I HN 0.117 nan 8.210 nan 0.000 0.446 21 R N 5.897 126.394 120.500 -0.006 0.000 2.346 21 R HA 0.596 4.936 4.340 0.000 0.000 0.311 21 R C -0.956 175.346 176.300 0.003 0.000 0.983 21 R CA -0.783 55.319 56.100 0.005 0.000 0.880 21 R CB 1.592 31.896 30.300 0.006 0.000 1.100 21 R HN 0.407 nan 8.270 nan 0.000 0.453 22 I N 2.941 123.515 120.570 0.007 0.000 2.362 22 I HA 0.179 4.349 4.170 0.000 0.000 0.289 22 I C 0.334 176.456 176.117 0.008 0.000 0.994 22 I CA -0.448 60.855 61.300 0.006 0.000 1.158 22 I CB 1.626 39.631 38.000 0.007 0.000 1.315 22 I HN 0.621 nan 8.210 nan 0.000 0.451 23 T N 5.576 120.134 114.554 0.007 0.000 2.809 23 T HA 0.687 5.037 4.350 0.000 0.000 0.296 23 T C -0.480 174.227 174.700 0.011 0.000 1.015 23 T CA -0.667 61.439 62.100 0.010 0.000 0.954 23 T CB 0.816 69.688 68.868 0.007 0.000 0.950 23 T HN 0.308 nan 8.240 nan 0.000 0.450 24 L N 4.242 125.474 121.223 0.015 0.000 2.295 24 L HA 0.684 5.024 4.340 0.000 0.000 0.285 24 L C 0.615 177.501 176.870 0.027 0.000 1.035 24 L CA -0.780 54.071 54.840 0.017 0.000 0.806 24 L CB 1.775 43.844 42.059 0.017 0.000 1.214 24 L HN 0.931 nan 8.230 nan 0.000 0.426 25 T N -0.892 113.678 114.554 0.027 0.000 2.893 25 T HA 0.811 5.161 4.350 0.000 0.000 0.291 25 T C -0.441 174.286 174.700 0.045 0.000 1.028 25 T CA -0.714 61.410 62.100 0.040 0.000 0.995 25 T CB 2.155 71.039 68.868 0.027 0.000 1.051 25 T HN 0.483 nan 8.240 nan 0.000 0.470 26 S N 0.101 115.847 115.700 0.077 0.000 2.552 26 S HA 0.388 4.858 4.470 0.000 0.000 0.272 26 S C 0.709 175.383 174.600 0.123 0.000 1.150 26 S CA -1.095 57.146 58.200 0.068 0.000 0.849 26 S CB 2.136 65.359 63.200 0.038 0.000 1.113 26 S HN 0.790 nan 8.310 nan 0.000 0.458 27 R N 1.211 121.764 120.500 0.087 0.000 2.075 27 R HA 0.073 4.413 4.340 0.000 0.000 0.232 27 R C 0.788 177.156 176.300 0.114 0.000 1.126 27 R CA 0.762 56.930 56.100 0.113 0.000 0.963 27 R CB 0.006 30.339 30.300 0.056 0.000 0.858 27 R HN 0.522 nan 8.270 nan 0.000 0.435 28 N N 0.479 119.193 118.700 0.022 0.000 2.421 28 N HA 0.021 4.761 4.740 0.000 0.000 0.285 28 N C 1.169 176.586 175.510 -0.154 0.000 1.027 28 N CA -0.142 52.874 53.050 -0.056 0.000 0.918 28 N CB 2.093 40.557 38.487 -0.038 0.000 1.152 28 N HN -0.090 nan 8.380 nan 0.000 0.485 29 V N 2.528 122.246 119.914 -0.326 0.000 2.358 29 V HA -0.080 4.040 4.120 0.000 0.000 0.246 29 V C 2.066 178.054 176.094 -0.176 0.000 1.047 29 V CA 1.070 63.131 62.300 -0.399 0.000 1.035 29 V CB -0.436 31.107 31.823 -0.467 0.000 0.658 29 V HN 0.535 nan 8.190 nan 0.000 0.452 30 K N 1.029 121.356 120.400 -0.120 0.000 2.097 30 K HA -0.011 4.309 4.320 0.000 0.000 0.205 30 K C 2.494 179.063 176.600 -0.051 0.000 1.050 30 K CA 1.677 57.922 56.287 -0.070 0.000 0.938 30 K CB -0.711 31.759 32.500 -0.051 0.000 0.718 30 K HN 0.594 nan 8.250 nan 0.000 0.442 31 S N 1.589 117.260 115.700 -0.049 0.000 2.382 31 S HA -0.138 4.332 4.470 0.000 0.000 0.228 31 S C 1.852 176.437 174.600 -0.025 0.000 1.027 31 S CA 0.894 59.076 58.200 -0.030 0.000 0.991 31 S CB -0.188 62.998 63.200 -0.022 0.000 0.823 31 S HN 0.136 nan 8.310 nan 0.000 0.469 32 L N 1.880 123.084 121.223 -0.031 0.000 2.072 32 L HA 0.061 4.401 4.340 0.000 0.000 0.205 32 L C 2.266 179.126 176.870 -0.017 0.000 1.079 32 L CA 1.749 56.579 54.840 -0.016 0.000 0.752 32 L CB -0.738 41.317 42.059 -0.006 0.000 0.906 32 L HN 0.285 nan 8.230 nan 0.000 0.436 33 E N -0.430 119.752 120.200 -0.030 0.000 2.085 33 E HA -0.315 4.035 4.350 0.000 0.000 0.194 33 E C 2.221 178.812 176.600 -0.015 0.000 0.994 33 E CA 1.534 57.920 56.400 -0.022 0.000 0.801 33 E CB -0.051 29.630 29.700 -0.031 0.000 0.743 33 E HN 0.506 nan 8.360 nan 0.000 0.453 34 K N 0.169 120.558 120.400 -0.017 0.000 2.002 34 K HA -0.135 4.185 4.320 0.000 0.000 0.209 34 K C 2.082 178.677 176.600 -0.008 0.000 1.048 34 K CA 1.591 57.871 56.287 -0.012 0.000 0.930 34 K CB -0.040 32.453 32.500 -0.013 0.000 0.714 34 K HN 0.024 nan 8.250 nan 0.000 0.438 35 V N 1.158 121.068 119.914 -0.007 0.000 2.261 35 V HA -0.303 3.817 4.120 0.000 0.000 0.246 35 V C 2.623 178.717 176.094 -0.001 0.000 1.047 35 V CA 1.831 64.129 62.300 -0.004 0.000 1.015 35 V CB -0.654 31.167 31.823 -0.002 0.000 0.642 35 V HN 0.651 nan 8.190 nan 0.000 0.446 36 C N 0.541 119.841 119.300 0.000 0.000 2.413 36 C HA -0.108 4.352 4.460 0.000 0.000 0.277 36 C C 3.062 178.054 174.990 0.003 0.000 1.265 36 C CA 0.794 59.814 59.018 0.004 0.000 1.752 36 C CB -1.301 26.443 27.740 0.006 0.000 1.998 36 C HN 0.585 nan 8.230 nan 0.000 0.489 37 A N 0.194 123.014 122.820 0.000 0.000 1.933 37 A HA -0.162 4.158 4.320 0.000 0.000 0.218 37 A C 1.970 179.554 177.584 0.001 0.000 1.175 37 A CA 2.111 54.148 52.037 0.000 0.000 0.628 37 A CB -0.667 18.332 19.000 -0.002 0.000 0.814 37 A HN 0.687 nan 8.150 nan 0.000 0.444 38 D N -0.125 120.275 120.400 -0.000 0.000 2.117 38 D HA -0.128 4.512 4.640 0.000 0.000 0.198 38 D C 1.912 178.213 176.300 0.002 0.000 0.982 38 D CA 0.948 54.948 54.000 0.000 0.000 0.828 38 D CB -0.320 40.479 40.800 -0.001 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 1.244 122.469 121.223 0.003 0.000 2.127 39 L HA -0.153 4.187 4.340 0.000 0.000 0.211 39 L C 2.213 179.086 176.870 0.006 0.000 1.089 39 L CA 1.148 55.990 54.840 0.004 0.000 0.757 39 L CB -0.621 41.441 42.059 0.005 0.000 0.899 39 L HN -0.041 nan 8.230 nan 0.000 0.434 40 I N 0.081 120.655 120.570 0.006 0.000 2.233 40 I HA -0.228 3.942 4.170 0.000 0.000 0.243 40 I C 2.690 178.811 176.117 0.006 0.000 1.093 40 I CA 1.241 62.545 61.300 0.007 0.000 1.380 40 I CB -0.396 37.608 38.000 0.007 0.000 1.067 40 I HN 0.176 nan 8.210 nan 0.000 0.413 41 R N 0.880 121.383 120.500 0.004 0.000 2.081 41 R HA -0.031 4.309 4.340 0.000 0.000 0.235 41 R C 2.220 178.523 176.300 0.004 0.000 1.131 41 R CA 1.769 57.871 56.100 0.004 0.000 0.960 41 R CB -1.453 28.848 30.300 0.002 0.000 0.856 41 R HN 0.456 nan 8.270 nan 0.000 0.436 42 G N -0.475 108.328 108.800 0.004 0.000 2.414 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 42 G C 1.525 176.428 174.900 0.005 0.000 1.188 42 G CA 0.799 45.901 45.100 0.004 0.000 0.783 42 G HN 0.475 nan 8.290 nan 0.000 0.537 43 A N 0.408 123.232 122.820 0.007 0.000 2.070 43 A HA 0.041 4.361 4.320 0.000 0.000 0.220 43 A C 2.320 179.910 177.584 0.011 0.000 1.159 43 A CA 1.713 53.755 52.037 0.009 0.000 0.656 43 A CB -0.244 18.763 19.000 0.011 0.000 0.800 43 A HN 0.217 nan 8.150 nan 0.000 0.453 44 K N -0.141 120.264 120.400 0.009 0.000 2.103 44 K HA -0.188 4.132 4.320 0.000 0.000 0.207 44 K C 1.899 178.504 176.600 0.009 0.000 1.048 44 K CA 1.803 58.096 56.287 0.009 0.000 0.930 44 K CB -0.188 32.316 32.500 0.007 0.000 0.716 44 K HN 0.646 nan 8.250 nan 0.000 0.444 45 E N 1.041 121.245 120.200 0.007 0.000 2.033 45 E HA -0.093 4.257 4.350 0.000 0.000 0.189 45 E C 1.712 178.316 176.600 0.008 0.000 0.979 45 E CA 1.270 57.673 56.400 0.006 0.000 0.802 45 E CB 0.115 29.818 29.700 0.005 0.000 0.763 45 E HN -0.036 nan 8.360 nan 0.000 0.449 46 K N 0.158 120.562 120.400 0.008 0.000 2.147 46 K HA -0.046 4.274 4.320 0.000 0.000 0.205 46 K C 1.079 177.686 176.600 0.012 0.000 1.049 46 K CA 1.165 57.457 56.287 0.008 0.000 0.936 46 K CB -0.238 32.266 32.500 0.007 0.000 0.722 46 K HN 0.171 nan 8.250 nan 0.000 0.446 47 N N -2.195 116.514 118.700 0.016 0.000 3.202 47 N HA 0.206 4.946 4.740 0.000 0.000 0.242 47 N C -1.025 174.500 175.510 0.026 0.000 1.514 47 N CA -0.524 52.540 53.050 0.022 0.000 1.016 47 N CB 0.133 38.637 38.487 0.029 0.000 3.069 47 N HN -0.218 nan 8.380 nan 0.000 0.445 48 L N 1.948 123.194 121.223 0.039 0.000 2.474 48 L HA 0.154 4.494 4.340 0.000 0.000 0.259 48 L C 1.206 178.092 176.870 0.026 0.000 1.232 48 L CA -0.211 54.650 54.840 0.036 0.000 0.821 48 L CB 0.287 42.378 42.059 0.055 0.000 1.108 48 L HN 0.552 nan 8.230 nan 0.000 0.495 49 K N 0.427 120.837 120.400 0.018 0.000 2.283 49 K HA 0.078 4.398 4.320 0.000 0.000 0.202 49 K C -0.007 176.603 176.600 0.016 0.000 1.048 49 K CA 0.293 56.588 56.287 0.013 0.000 0.948 49 K CB -0.215 32.289 32.500 0.006 0.000 0.742 49 K HN 0.465 nan 8.250 nan 0.000 0.458 50 V N 0.347 120.276 119.914 0.025 0.000 3.435 50 V HA -0.227 3.893 4.120 0.000 0.000 0.493 50 V C 1.079 177.187 176.094 0.023 0.000 0.682 50 V CA 0.228 62.546 62.300 0.030 0.000 2.040 50 V CB -0.421 31.415 31.823 0.023 0.000 2.480 50 V HN 0.292 nan 8.190 nan 0.000 0.505 51 K N 1.397 121.813 120.400 0.027 0.000 2.211 51 K HA 0.286 4.606 4.320 0.000 0.000 0.203 51 K C 0.726 177.335 176.600 0.014 0.000 1.050 51 K CA 1.499 57.797 56.287 0.020 0.000 0.945 51 K CB -0.097 32.418 32.500 0.025 0.000 0.732 51 K HN 2.389 nan 8.250 nan 0.000 0.451 52 G N 1.643 110.451 108.800 0.015 0.000 3.067 52 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 52 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 52 G C -2.947 171.961 174.900 0.013 0.000 1.119 52 G CA -0.657 44.450 45.100 0.011 0.000 0.790 52 G HN 0.036 nan 8.290 nan 0.000 0.605 53 P HA 0.325 nan 4.420 nan 0.000 0.263 53 P C 0.096 177.405 177.300 0.014 0.000 1.195 53 P CA 0.167 63.274 63.100 0.013 0.000 0.762 53 P CB 1.182 32.889 31.700 0.011 0.000 0.799 54 V N 5.353 125.276 119.914 0.016 0.000 2.513 54 V HA 0.300 4.420 4.120 0.000 0.000 0.299 54 V C 2.093 178.200 176.094 0.022 0.000 1.035 54 V CA -0.572 61.738 62.300 0.017 0.000 0.889 54 V CB 1.596 33.428 31.823 0.016 0.000 0.988 54 V HN 0.556 nan 8.190 nan 0.000 0.440 55 R N 3.864 124.379 120.500 0.024 0.000 2.070 55 R HA 0.032 4.372 4.340 0.000 0.000 0.233 55 R C 0.978 177.300 176.300 0.036 0.000 1.137 55 R CA 1.565 57.686 56.100 0.035 0.000 0.945 55 R CB -0.030 30.292 30.300 0.036 0.000 0.845 55 R HN 0.764 nan 8.270 nan 0.000 0.430 56 M N -0.114 119.501 119.600 0.025 0.000 5.560 56 M HA -0.123 4.357 4.480 0.000 0.000 0.157 56 M C -2.473 173.836 176.300 0.016 0.000 1.233 56 M CA -0.208 55.103 55.300 0.018 0.000 1.185 56 M CB -0.124 32.485 32.600 0.016 0.000 1.083 56 M HN 0.153 nan 8.290 nan 0.000 0.190 57 P HA 0.237 nan 4.420 nan 0.000 0.272 57 P C -0.953 176.327 177.300 -0.034 0.000 1.230 57 P CA -0.032 63.063 63.100 -0.009 0.000 0.788 57 P CB 0.561 32.255 31.700 -0.010 0.000 0.949 58 T N 1.885 116.399 114.554 -0.068 0.000 2.771 58 T HA 0.274 4.624 4.350 0.000 0.000 0.281 58 T C 0.158 174.784 174.700 -0.123 0.000 0.982 58 T CA -0.620 61.387 62.100 -0.154 0.000 0.978 58 T CB 0.695 69.378 68.868 -0.308 0.000 0.930 58 T HN 0.206 nan 8.240 nan 0.000 0.447 59 K N 2.283 122.616 120.400 -0.111 0.000 2.185 59 K HA 0.475 4.795 4.320 0.000 0.000 0.271 59 K C 0.444 176.994 176.600 -0.084 0.000 1.013 59 K CA -0.603 55.640 56.287 -0.074 0.000 0.943 59 K CB 0.699 33.169 32.500 -0.050 0.000 0.998 59 K HN 0.673 nan 8.250 nan 0.000 0.468 60 T N 0.273 114.796 114.554 -0.052 0.000 2.792 60 T HA 0.440 4.790 4.350 0.000 0.000 0.280 60 T C -0.426 174.265 174.700 -0.016 0.000 0.990 60 T CA -1.055 61.023 62.100 -0.037 0.000 0.960 60 T CB 0.568 69.422 68.868 -0.024 0.000 0.939 60 T HN 0.114 nan 8.240 nan 0.000 0.439 61 L N 2.607 123.827 121.223 -0.005 0.000 2.329 61 L HA 0.638 4.978 4.340 0.000 0.000 0.279 61 L C 0.178 177.064 176.870 0.026 0.000 1.014 61 L CA -0.750 54.094 54.840 0.007 0.000 0.814 61 L CB 1.700 43.763 42.059 0.006 0.000 1.257 61 L HN 0.751 nan 8.230 nan 0.000 0.424 62 R N 3.569 124.086 120.500 0.029 0.000 2.387 62 R HA 0.671 5.011 4.340 0.000 0.000 0.314 62 R C -0.807 175.522 176.300 0.049 0.000 0.958 62 R CA -0.369 55.757 56.100 0.043 0.000 0.846 62 R CB 0.963 31.285 30.300 0.036 0.000 1.147 62 R HN 0.646 nan 8.270 nan 0.000 0.447 63 I N -0.027 120.591 120.570 0.079 0.000 2.436 63 I HA 0.537 4.707 4.170 0.000 0.000 0.289 63 I C -0.742 175.430 176.117 0.093 0.000 1.010 63 I CA -0.580 60.761 61.300 0.069 0.000 1.098 63 I CB 2.475 40.523 38.000 0.079 0.000 1.266 63 I HN 0.433 nan 8.210 nan 0.000 0.434 64 T N 4.707 119.284 114.554 0.038 0.000 2.791 64 T HA 0.662 5.012 4.350 0.000 0.000 0.288 64 T C -0.321 174.280 174.700 -0.165 0.000 0.999 64 T CA -0.154 61.994 62.100 0.080 0.000 0.952 64 T CB 0.746 69.778 68.868 0.275 0.000 0.938 64 T HN 0.942 nan 8.240 nan 0.000 0.444 65 T N 2.456 116.952 114.554 -0.096 0.000 2.909 65 T HA 0.687 5.037 4.350 0.000 0.000 0.299 65 T C -0.420 174.166 174.700 -0.191 0.000 1.073 65 T CA -1.228 60.673 62.100 -0.332 0.000 0.999 65 T CB 1.135 69.910 68.868 -0.156 0.000 1.098 65 T HN 0.509 nan 8.240 nan 0.000 0.477 66 R N 2.040 122.331 120.500 -0.347 0.000 2.570 66 R HA 0.288 4.628 4.340 0.000 0.000 0.277 66 R C 1.473 177.848 176.300 0.125 0.000 1.039 66 R CA -0.476 55.713 56.100 0.149 0.000 1.065 66 R CB 0.264 30.680 30.300 0.193 0.000 0.964 66 R HN 0.494 nan 8.270 nan 0.000 0.428 67 K N 1.040 121.552 120.400 0.187 0.000 2.057 67 K HA -0.028 4.292 4.320 0.000 0.000 0.207 67 K C 0.241 176.898 176.600 0.094 0.000 1.049 67 K CA 1.403 57.772 56.287 0.137 0.000 0.931 67 K CB 0.167 32.746 32.500 0.132 0.000 0.714 67 K HN 0.583 nan 8.250 nan 0.000 0.440 68 T N 1.386 115.999 114.554 0.097 0.000 2.902 68 T HA 0.219 4.569 4.350 0.000 0.000 0.283 68 T C -2.032 172.704 174.700 0.059 0.000 1.009 68 T CA -1.574 60.567 62.100 0.067 0.000 1.051 68 T CB 2.053 70.959 68.868 0.063 0.000 0.999 68 T HN -0.147 nan 8.240 nan 0.000 0.474 69 P HA -0.005 nan 4.420 nan 0.000 0.223 69 P C 1.608 178.929 177.300 0.035 0.000 1.151 69 P CA 0.376 63.492 63.100 0.026 0.000 0.787 69 P CB -0.008 31.701 31.700 0.015 0.000 0.788 70 C N -1.071 118.255 119.300 0.043 0.000 2.436 70 C HA 0.016 4.476 4.460 0.000 0.000 0.277 70 C C 2.408 177.437 174.990 0.064 0.000 1.241 70 C CA 1.892 60.937 59.018 0.045 0.000 1.721 70 C CB -1.735 26.030 27.740 0.042 0.000 2.043 70 C HN 0.437 nan 8.230 nan 0.000 0.472 71 G N -0.338 108.516 108.800 0.090 0.000 2.723 71 G HA2 -0.424 3.536 3.960 0.000 0.000 0.356 71 G HA3 -0.424 3.536 3.960 0.000 0.000 0.356 71 G C 0.345 175.331 174.900 0.144 0.000 1.164 71 G CA 1.009 46.197 45.100 0.148 0.000 0.939 71 G HN 0.988 nan 8.290 nan 0.000 0.570 72 E N 0.204 120.489 120.200 0.142 0.000 2.252 72 E HA -0.122 4.228 4.350 0.000 0.000 0.218 72 E C 1.323 178.008 176.600 0.142 0.000 1.253 72 E CA 1.193 57.666 56.400 0.121 0.000 0.705 72 E CB -1.731 28.013 29.700 0.073 0.000 1.172 72 E HN 2.478 nan 8.360 nan 0.000 0.369 73 G N -0.354 108.593 108.800 0.246 0.000 2.217 73 G HA2 -0.387 3.573 3.960 0.000 0.000 0.246 73 G HA3 -0.387 3.573 3.960 0.000 0.000 0.246 73 G C 0.339 175.267 174.900 0.047 0.000 0.990 73 G CA 0.319 45.519 45.100 0.168 0.000 0.627 73 G HN 1.044 nan 8.290 nan 0.000 0.522 74 S N -0.074 115.684 115.700 0.097 0.000 2.549 74 S HA 0.360 4.830 4.470 0.000 0.000 0.286 74 S C 0.337 174.904 174.600 -0.055 0.000 1.314 74 S CA 0.615 58.832 58.200 0.027 0.000 1.062 74 S CB 1.521 64.761 63.200 0.067 0.000 0.865 74 S HN 0.591 nan 8.310 nan 0.000 0.498 75 K N 2.191 122.499 120.400 -0.153 0.000 2.142 75 K HA 0.145 4.465 4.320 0.000 0.000 0.250 75 K C 0.600 177.135 176.600 -0.109 0.000 1.148 75 K CA -0.059 56.054 56.287 -0.290 0.000 1.040 75 K CB -0.335 31.996 32.500 -0.282 0.000 1.569 75 K HN 0.823 nan 8.250 nan 0.000 0.361 76 T N 2.670 117.246 114.554 0.037 0.000 3.043 76 T HA 0.122 4.472 4.350 0.000 0.000 0.272 76 T C -0.493 174.346 174.700 0.232 0.000 0.990 76 T CA -0.499 61.672 62.100 0.118 0.000 0.897 76 T CB 0.125 69.077 68.868 0.141 0.000 1.111 76 T HN 0.405 nan 8.240 nan 0.000 0.529 77 W N 3.840 125.149 121.300 0.015 0.000 2.613 77 W HA 0.288 4.948 4.660 -0.000 0.000 0.342 77 W C 0.514 177.035 176.519 0.005 0.000 1.416 77 W CA -1.240 56.120 57.345 0.024 0.000 1.335 77 W CB -0.992 28.479 29.460 0.017 0.000 1.396 77 W HN 0.240 nan 8.180 nan 0.000 0.572 78 D N 2.390 122.924 120.400 0.222 0.000 2.377 78 D HA 0.264 4.904 4.640 0.000 0.000 0.245 78 D C -0.067 176.206 176.300 -0.045 0.000 1.196 78 D CA -0.170 53.854 54.000 0.040 0.000 0.962 78 D CB 0.832 41.638 40.800 0.010 0.000 1.127 78 D HN -0.005 nan 8.370 nan 0.000 0.471 79 R N 1.360 121.669 120.500 -0.317 0.000 2.387 79 R HA 0.493 4.833 4.340 0.000 0.000 0.314 79 R C -0.969 174.971 176.300 -0.599 0.000 0.958 79 R CA -0.565 55.382 56.100 -0.254 0.000 0.846 79 R CB 0.332 30.544 30.300 -0.147 0.000 1.147 79 R HN 0.341 nan 8.270 nan 0.000 0.447 80 F N 0.837 120.805 119.950 0.030 0.000 2.588 80 F HA 0.380 4.907 4.527 0.000 0.000 0.310 80 F C 0.027 175.835 175.800 0.013 0.000 1.082 80 F CA -0.832 57.179 58.000 0.019 0.000 0.929 80 F CB 2.230 41.236 39.000 0.010 0.000 1.254 80 F HN 0.311 nan 8.300 nan 0.000 0.455 81 Q N 2.334 122.259 119.800 0.208 0.000 2.337 81 Q HA 0.770 5.110 4.340 0.000 0.000 0.270 81 Q C -1.742 174.322 176.000 0.107 0.000 1.043 81 Q CA -0.905 54.968 55.803 0.116 0.000 0.794 81 Q CB 3.041 31.819 28.738 0.067 0.000 1.281 81 Q HN 0.720 nan 8.270 nan 0.000 0.446 82 M N 2.724 122.364 119.600 0.067 0.000 2.190 82 M HA 0.491 4.971 4.480 0.000 0.000 0.312 82 M C -0.801 175.511 176.300 0.020 0.000 0.990 82 M CA -0.833 54.496 55.300 0.049 0.000 0.927 82 M CB 1.998 34.616 32.600 0.031 0.000 1.571 82 M HN 0.467 nan 8.290 nan 0.000 0.427 83 R N 3.087 123.602 120.500 0.025 0.000 2.234 83 R HA 0.449 4.789 4.340 0.000 0.000 0.324 83 R C -0.733 175.526 176.300 -0.069 0.000 1.054 83 R CA -0.378 55.693 56.100 -0.048 0.000 0.912 83 R CB 1.159 31.445 30.300 -0.023 0.000 1.030 83 R HN 0.642 nan 8.270 nan 0.000 0.455 84 I N 5.009 125.488 120.570 -0.150 0.000 2.355 84 I HA 0.212 4.382 4.170 0.000 0.000 0.288 84 I C -0.117 175.877 176.117 -0.204 0.000 0.999 84 I CA -0.589 60.660 61.300 -0.085 0.000 1.163 84 I CB 0.580 38.556 38.000 -0.040 0.000 1.316 84 I HN 0.549 nan 8.210 nan 0.000 0.454 85 H N 6.884 125.956 119.070 0.004 0.000 2.488 85 H HA 0.501 5.057 4.556 0.000 0.000 0.347 85 H C -0.420 174.910 175.328 0.003 0.000 1.174 85 H CA -0.707 55.344 56.048 0.004 0.000 1.307 85 H CB 1.622 31.386 29.762 0.004 0.000 1.517 85 H HN 0.391 nan 8.280 nan 0.000 0.554 86 K N 1.610 122.069 120.400 0.099 0.000 2.433 86 K HA 0.531 4.851 4.320 0.000 0.000 0.252 86 K C -0.316 176.318 176.600 0.056 0.000 1.015 86 K CA -0.965 55.355 56.287 0.056 0.000 0.860 86 K CB 2.527 35.041 32.500 0.023 0.000 1.359 86 K HN 0.575 nan 8.250 nan 0.000 0.452 87 R N 1.179 121.701 120.500 0.037 0.000 2.563 87 R HA 0.290 4.630 4.340 0.000 0.000 0.262 87 R C 0.755 177.068 176.300 0.021 0.000 1.128 87 R CA -0.477 55.641 56.100 0.030 0.000 0.969 87 R CB 0.784 31.101 30.300 0.028 0.000 1.251 87 R HN 0.508 nan 8.270 nan 0.000 0.442 88 L N 1.682 122.916 121.223 0.019 0.000 2.145 88 L HA 0.266 4.606 4.340 0.000 0.000 0.201 88 L C 1.478 178.358 176.870 0.017 0.000 1.075 88 L CA 0.216 55.066 54.840 0.017 0.000 0.773 88 L CB 0.040 42.108 42.059 0.017 0.000 0.936 88 L HN 0.662 nan 8.230 nan 0.000 0.451 89 I N 2.468 123.048 120.570 0.017 0.000 2.728 89 I HA -0.310 3.860 4.170 0.000 0.000 0.127 89 I C 0.112 176.241 176.117 0.020 0.000 0.882 89 I CA -0.085 61.225 61.300 0.017 0.000 2.785 89 I CB -0.572 37.437 38.000 0.014 0.000 0.551 89 I HN 0.266 nan 8.210 nan 0.000 0.354 90 D N 4.691 125.106 120.400 0.025 0.000 2.455 90 D HA 0.191 4.831 4.640 0.000 0.000 0.241 90 D C -0.499 175.827 176.300 0.042 0.000 1.138 90 D CA 0.017 54.036 54.000 0.032 0.000 0.877 90 D CB 0.694 41.517 40.800 0.039 0.000 1.187 90 D HN 0.242 nan 8.370 nan 0.000 0.451 91 L N 4.199 125.446 121.223 0.040 0.000 2.317 91 L HA 0.276 4.616 4.340 0.000 0.000 0.281 91 L C -0.202 176.715 176.870 0.078 0.000 1.024 91 L CA -0.540 54.330 54.840 0.050 0.000 0.810 91 L CB 1.433 43.507 42.059 0.024 0.000 1.240 91 L HN 0.624 nan 8.230 nan 0.000 0.427 92 H N 3.520 122.591 119.070 0.001 0.000 2.791 92 H HA 0.540 5.096 4.556 0.000 0.000 0.272 92 H C -0.954 174.375 175.328 0.000 0.000 1.188 92 H CA 0.022 56.070 56.048 0.001 0.000 1.436 92 H CB 1.056 30.819 29.762 0.001 0.000 1.467 92 H HN 0.812 nan 8.280 nan 0.000 0.500 93 S N 3.555 119.266 115.700 0.018 0.000 2.718 93 S HA 0.264 4.734 4.470 0.000 0.000 0.271 93 S C -3.376 171.223 174.600 -0.001 0.000 0.999 93 S CA -1.158 57.074 58.200 0.054 0.000 0.899 93 S CB 1.180 64.426 63.200 0.077 0.000 1.148 93 S HN 0.281 nan 8.310 nan 0.000 0.463 94 P HA 0.290 nan 4.420 nan 0.000 0.271 94 P C 0.997 178.294 177.300 -0.005 0.000 1.238 94 P CA -0.050 63.048 63.100 -0.003 0.000 0.794 94 P CB 0.372 32.075 31.700 0.005 0.000 0.959 95 S N 0.088 115.783 115.700 -0.008 0.000 2.420 95 S HA -0.249 4.221 4.470 0.000 0.000 0.237 95 S C 1.699 176.296 174.600 -0.004 0.000 1.023 95 S CA 1.710 59.905 58.200 -0.008 0.000 0.991 95 S CB -0.668 62.527 63.200 -0.008 0.000 0.792 95 S HN 0.592 nan 8.310 nan 0.000 0.488 96 E N 0.355 120.554 120.200 -0.001 0.000 2.160 96 E HA -0.191 4.159 4.350 0.000 0.000 0.195 96 E C 1.935 178.535 176.600 0.001 0.000 0.991 96 E CA 1.551 57.952 56.400 0.001 0.000 0.810 96 E CB -0.348 29.354 29.700 0.003 0.000 0.742 96 E HN 0.802 nan 8.360 nan 0.000 0.466 97 I N -1.320 119.252 120.570 0.002 0.000 2.286 97 I HA -0.193 3.977 4.170 0.000 0.000 0.248 97 I C 2.071 178.188 176.117 0.000 0.000 1.115 97 I CA 1.026 62.328 61.300 0.003 0.000 1.392 97 I CB -0.754 37.249 38.000 0.006 0.000 1.065 97 I HN -0.082 nan 8.210 nan 0.000 0.418 98 V N 1.020 120.932 119.914 -0.003 0.000 2.515 98 V HA -0.216 3.904 4.120 0.000 0.000 0.250 98 V C 2.627 178.719 176.094 -0.003 0.000 1.058 98 V CA 2.031 64.328 62.300 -0.005 0.000 1.064 98 V CB -1.094 30.724 31.823 -0.008 0.000 0.675 98 V HN 0.464 nan 8.190 nan 0.000 0.461 99 K N -0.077 120.322 120.400 -0.002 0.000 2.097 99 K HA -0.264 4.056 4.320 0.000 0.000 0.206 99 K C 2.276 178.875 176.600 -0.001 0.000 1.049 99 K CA 1.671 57.956 56.287 -0.002 0.000 0.933 99 K CB -0.183 32.317 32.500 -0.001 0.000 0.717 99 K HN 0.361 nan 8.250 nan 0.000 0.442 100 Q N 0.999 120.799 119.800 -0.000 0.000 2.124 100 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 100 Q C 1.889 177.889 176.000 -0.000 0.000 0.977 100 Q CA 1.158 56.962 55.803 0.000 0.000 0.850 100 Q CB -0.034 28.705 28.738 0.002 0.000 0.901 100 Q HN 0.234 nan 8.270 nan 0.000 0.429 101 I N 0.149 120.719 120.570 -0.001 0.000 2.193 101 I HA -0.208 3.962 4.170 0.000 0.000 0.240 101 I C 1.961 178.077 176.117 -0.002 0.000 1.084 101 I CA 2.148 63.448 61.300 -0.001 0.000 1.365 101 I CB -1.210 36.789 38.000 -0.001 0.000 1.064 101 I HN 0.493 nan 8.210 nan 0.000 0.410 102 T N -1.971 112.581 114.554 -0.003 0.000 2.788 102 T HA -0.177 4.173 4.350 0.000 0.000 0.268 102 T C 2.201 176.900 174.700 -0.003 0.000 1.044 102 T CA 1.805 63.903 62.100 -0.003 0.000 1.139 102 T CB -0.772 68.094 68.868 -0.003 0.000 0.867 102 T HN 0.323 nan 8.240 nan 0.000 0.454 103 S N 1.616 117.315 115.700 -0.002 0.000 2.351 103 S HA 0.009 4.479 4.470 0.000 0.000 0.220 103 S C 1.065 175.664 174.600 -0.002 0.000 1.035 103 S CA 0.988 59.187 58.200 -0.002 0.000 1.031 103 S CB -0.704 62.495 63.200 -0.001 0.000 0.928 103 S HN 0.692 nan 8.310 nan 0.000 0.433 104 I N 0.241 120.811 120.570 -0.002 0.000 2.404 104 I HA 0.709 4.879 4.170 0.000 0.000 0.293 104 I C -0.809 175.307 176.117 -0.002 0.000 0.992 104 I CA -0.456 60.843 61.300 -0.002 0.000 1.149 104 I CB 1.170 39.169 38.000 -0.001 0.000 1.315 104 I HN 0.081 nan 8.210 nan 0.000 0.446 105 S N 5.480 121.178 115.700 -0.002 0.000 2.632 105 S HA 0.839 5.309 4.470 0.000 0.000 0.289 105 S C 0.249 174.847 174.600 -0.003 0.000 1.115 105 S CA -0.444 57.755 58.200 -0.003 0.000 0.889 105 S CB 2.700 65.898 63.200 -0.003 0.000 1.116 105 S HN 0.749 nan 8.310 nan 0.000 0.486 106 I N -0.244 120.324 120.570 -0.003 0.000 2.412 106 I HA 0.300 4.470 4.170 0.000 0.000 0.300 106 I C -0.396 175.718 176.117 -0.004 0.000 0.466 106 I CA -0.637 60.661 61.300 -0.004 0.000 3.225 106 I CB -0.210 37.788 38.000 -0.004 0.000 1.540 106 I HN 0.498 nan 8.210 nan 0.000 0.543 107 E N 4.396 124.593 120.200 -0.005 0.000 2.529 107 E HA -0.033 4.317 4.350 0.000 0.000 0.259 107 E C -1.866 174.732 176.600 -0.005 0.000 0.966 107 E CA -0.700 55.696 56.400 -0.005 0.000 0.937 107 E CB 0.595 30.291 29.700 -0.006 0.000 0.923 107 E HN 0.132 nan 8.360 nan 0.000 0.468 108 P HA 0.072 nan 4.420 nan 0.000 0.230 108 P C 1.035 178.332 177.300 -0.005 0.000 1.168 108 P CA 0.705 63.802 63.100 -0.005 0.000 0.793 108 P CB 0.382 32.079 31.700 -0.006 0.000 0.851 109 G N 0.435 109.232 108.800 -0.005 0.000 2.443 109 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 109 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 109 G C 0.551 175.452 174.900 0.001 0.000 1.131 109 G CA 0.358 45.456 45.100 -0.003 0.000 0.775 109 G HN 0.212 nan 8.290 nan 0.000 0.547 110 V N 0.249 120.164 119.914 0.001 0.000 2.483 110 V HA 0.389 4.509 4.120 0.000 0.000 0.295 110 V C -0.366 175.731 176.094 0.004 0.000 1.035 110 V CA -1.048 61.255 62.300 0.005 0.000 0.896 110 V CB 1.964 33.790 31.823 0.004 0.000 0.986 110 V HN 0.286 nan 8.190 nan 0.000 0.447 111 E N 3.155 123.359 120.200 0.006 0.000 2.175 111 E HA 0.569 4.919 4.350 0.000 0.000 0.278 111 E C -1.478 175.125 176.600 0.004 0.000 0.969 111 E CA -0.478 55.924 56.400 0.003 0.000 0.796 111 E CB 1.930 31.631 29.700 0.002 0.000 1.104 111 E HN 0.501 nan 8.360 nan 0.000 0.395 112 V N 4.352 124.267 119.914 0.002 0.000 2.472 112 V HA 0.305 4.425 4.120 0.000 0.000 0.290 112 V C -0.252 175.842 176.094 0.001 0.000 1.037 112 V CA -0.641 61.660 62.300 0.002 0.000 0.908 112 V CB 1.653 33.477 31.823 0.001 0.000 0.985 112 V HN 0.674 nan 8.190 nan 0.000 0.454 113 E N 2.878 123.079 120.200 0.001 0.000 2.191 113 E HA 0.466 4.816 4.350 0.000 0.000 0.263 113 E C -1.272 175.327 176.600 -0.001 0.000 0.881 113 E CA -0.398 56.002 56.400 -0.000 0.000 0.757 113 E CB 2.597 32.297 29.700 0.000 0.000 1.147 113 E HN 0.407 nan 8.360 nan 0.000 0.414 114 V N 2.885 122.797 119.914 -0.003 0.000 2.495 114 V HA 0.504 4.624 4.120 0.000 0.000 0.298 114 V C -0.202 175.887 176.094 -0.007 0.000 1.031 114 V CA -0.094 62.204 62.300 -0.005 0.000 0.871 114 V CB 1.953 33.772 31.823 -0.006 0.000 0.988 114 V HN 0.709 nan 8.190 nan 0.000 0.432 115 T N 0.000 114.549 114.554 -0.008 0.000 3.816 115 T HA 0.000 4.350 4.350 0.000 0.000 0.228 115 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 115 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 115 T HN 0.000 nan 8.240 nan 0.000 0.658