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 3ofq_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 I N 1.139 121.714 120.570 0.008 0.000 2.185 2 I HA -0.206 3.964 4.170 -0.000 0.000 0.246 2 I C 0.504 176.625 176.117 0.007 0.000 1.088 2 I CA 1.557 62.862 61.300 0.007 0.000 1.347 2 I CB -0.720 37.284 38.000 0.007 0.000 1.041 2 I HN 0.618 nan 8.210 nan 0.000 0.415 3 R N 1.009 121.514 120.500 0.009 0.000 2.531 3 R HA 0.185 4.525 4.340 -0.000 0.000 0.293 3 R C -0.441 175.865 176.300 0.010 0.000 1.124 3 R CA -0.718 55.387 56.100 0.009 0.000 0.945 3 R CB 1.841 32.146 30.300 0.008 0.000 1.195 3 R HN 0.041 nan 8.270 nan 0.000 0.433 4 E N 3.058 123.264 120.200 0.010 0.000 3.417 4 E HA -0.219 4.131 4.350 -0.000 0.000 0.279 4 E C 0.934 177.542 176.600 0.013 0.000 0.851 4 E CA 0.963 57.369 56.400 0.011 0.000 0.980 4 E CB 0.416 30.122 29.700 0.010 0.000 0.934 4 E HN 0.695 nan 8.360 nan 0.000 0.541 5 E N 4.478 124.686 120.200 0.014 0.000 2.209 5 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 5 E C 1.332 177.943 176.600 0.017 0.000 0.993 5 E CA 1.065 57.475 56.400 0.018 0.000 0.819 5 E CB -0.071 29.640 29.700 0.018 0.000 0.745 5 E HN 0.372 nan 8.360 nan 0.000 0.477 6 R N 0.602 121.110 120.500 0.014 0.000 2.096 6 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 6 R C 2.571 178.880 176.300 0.014 0.000 1.139 6 R CA 1.753 57.861 56.100 0.013 0.000 0.952 6 R CB -0.590 29.717 30.300 0.011 0.000 0.854 6 R HN 0.271 nan 8.270 nan 0.000 0.436 7 L N 0.881 122.112 121.223 0.014 0.000 2.291 7 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 7 L C 1.538 178.418 176.870 0.016 0.000 1.120 7 L CA 0.565 55.413 54.840 0.014 0.000 0.799 7 L CB 0.078 42.145 42.059 0.012 0.000 0.925 7 L HN 0.204 nan 8.230 nan 0.000 0.446 8 L N 1.140 122.374 121.223 0.018 0.000 2.821 8 L HA -0.084 4.256 4.340 -0.000 0.000 0.254 8 L C 1.160 178.046 176.870 0.027 0.000 1.151 8 L CA 0.289 55.142 54.840 0.022 0.000 0.937 8 L CB -0.386 41.688 42.059 0.025 0.000 1.141 8 L HN 0.198 nan 8.230 nan 0.000 0.425 9 K N 0.224 120.639 120.400 0.024 0.000 3.141 9 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 9 K C 0.690 177.305 176.600 0.025 0.000 1.282 9 K CA 0.066 56.369 56.287 0.026 0.000 1.251 9 K CB -0.222 32.291 32.500 0.022 0.000 1.533 9 K HN 0.162 nan 8.250 nan 0.000 0.409 10 V N -1.517 118.412 119.914 0.024 0.000 2.502 10 V HA 0.148 4.268 4.120 -0.000 0.000 0.234 10 V C 0.798 176.906 176.094 0.024 0.000 1.072 10 V CA -0.272 62.041 62.300 0.022 0.000 1.094 10 V CB -0.800 31.033 31.823 0.017 0.000 0.761 10 V HN 0.160 nan 8.190 nan 0.000 0.489 11 L N 1.002 122.236 121.223 0.018 0.000 2.685 11 L HA -0.043 4.297 4.340 -0.000 0.000 0.305 11 L C 1.611 178.497 176.870 0.027 0.000 1.258 11 L CA 1.228 56.076 54.840 0.014 0.000 0.876 11 L CB -0.539 41.518 42.059 -0.003 0.000 1.124 11 L HN 0.348 nan 8.230 nan 0.000 0.507 12 R N 1.099 121.616 120.500 0.028 0.000 2.287 12 R HA 0.634 4.974 4.340 -0.000 0.000 0.197 12 R C -0.199 176.110 176.300 0.016 0.000 0.900 12 R CA 0.629 56.743 56.100 0.024 0.000 1.052 12 R CB 0.708 31.023 30.300 0.025 0.000 1.117 12 R HN 0.858 nan 8.270 nan 0.000 0.568 13 A N -0.821 122.011 122.820 0.020 0.000 2.456 13 A HA 0.411 4.731 4.320 -0.000 0.000 0.294 13 A C -2.627 174.975 177.584 0.031 0.000 1.057 13 A CA -1.076 50.972 52.037 0.018 0.000 0.623 13 A CB 0.489 19.480 19.000 -0.015 0.000 1.338 13 A HN -0.070 nan 8.150 nan 0.000 0.464 14 P HA 0.349 nan 4.420 nan 0.000 0.192 14 P C 0.619 177.999 177.300 0.134 0.000 1.127 14 P CA 2.067 65.201 63.100 0.057 0.000 0.797 14 P CB 0.795 32.528 31.700 0.055 0.000 0.717 15 H N -3.476 115.567 119.070 -0.045 0.000 1.795 15 H HA -0.032 4.524 4.556 -0.000 0.000 0.115 15 H C -0.510 174.795 175.328 -0.038 0.000 1.277 15 H CA 0.800 56.815 56.048 -0.055 0.000 0.415 15 H CB -0.492 29.256 29.762 -0.023 0.000 0.314 15 H HN -0.153 nan 8.280 nan 0.000 0.206 16 V N 1.682 121.641 119.914 0.074 0.000 5.981 16 V HA -0.137 3.983 4.120 -0.000 0.000 0.233 16 V C -0.918 175.173 176.094 -0.004 0.000 0.653 16 V CA 1.490 63.801 62.300 0.019 0.000 0.677 16 V CB -1.808 30.004 31.823 -0.019 0.000 0.632 16 V HN 0.565 nan 8.190 nan 0.000 0.464 17 S N 3.435 119.193 115.700 0.097 0.000 2.423 17 S HA 0.485 4.955 4.470 -0.000 0.000 0.213 17 S C 0.332 175.017 174.600 0.142 0.000 1.131 17 S CA -0.357 57.908 58.200 0.109 0.000 1.155 17 S CB 1.408 64.688 63.200 0.134 0.000 1.202 17 S HN 0.891 nan 8.310 nan 0.000 0.441 18 E N 1.475 121.725 120.200 0.084 0.000 3.464 18 E HA -0.255 4.095 4.350 -0.000 0.000 0.362 18 E C -0.497 176.156 176.600 0.088 0.000 1.544 18 E CA 0.662 57.108 56.400 0.077 0.000 1.816 18 E CB -0.844 28.902 29.700 0.077 0.000 1.767 18 E HN 0.373 nan 8.360 nan 0.000 0.458 19 K N 2.677 123.134 120.400 0.096 0.000 1.981 19 K HA 0.303 4.623 4.320 -0.000 0.000 0.220 19 K C 0.418 177.101 176.600 0.139 0.000 1.176 19 K CA 1.005 57.357 56.287 0.108 0.000 1.181 19 K CB -0.653 31.909 32.500 0.104 0.000 1.218 19 K HN 0.552 nan 8.250 nan 0.000 0.260 20 A N -0.109 122.758 122.820 0.078 0.000 2.312 20 A HA -0.063 4.257 4.320 -0.000 0.000 0.189 20 A C 0.751 178.265 177.584 -0.116 0.000 2.525 20 A CA 0.350 52.347 52.037 -0.067 0.000 1.466 20 A CB -0.216 18.715 19.000 -0.114 0.000 1.089 20 A HN 0.385 nan 8.150 nan 0.000 0.415 21 S N -0.263 115.432 115.700 -0.009 0.000 2.993 21 S HA 0.341 4.811 4.470 -0.000 0.000 0.257 21 S C 0.776 175.390 174.600 0.023 0.000 0.997 21 S CA 1.035 59.234 58.200 -0.001 0.000 1.191 21 S CB -0.493 62.722 63.200 0.025 0.000 1.143 21 S HN 1.228 nan 8.310 nan 0.000 0.655 22 T N -0.696 113.878 114.554 0.033 0.000 1.938 22 T HA 0.759 5.109 4.350 -0.000 0.000 0.190 22 T C 1.908 176.629 174.700 0.036 0.000 0.738 22 T CA 0.392 62.513 62.100 0.035 0.000 1.390 22 T CB -0.565 68.327 68.868 0.041 0.000 3.294 22 T HN 0.428 nan 8.240 nan 0.000 0.416 23 A N 1.262 124.105 122.820 0.039 0.000 1.944 23 A HA -0.195 4.125 4.320 -0.000 0.000 0.222 23 A C 2.572 180.182 177.584 0.043 0.000 1.237 23 A CA 2.845 54.905 52.037 0.038 0.000 0.668 23 A CB -1.341 17.682 19.000 0.039 0.000 0.830 23 A HN 0.690 nan 8.150 nan 0.000 0.471 24 M N -1.552 118.082 119.600 0.057 0.000 2.062 24 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 24 M C 2.186 178.516 176.300 0.050 0.000 1.076 24 M CA 2.114 57.457 55.300 0.071 0.000 1.122 24 M CB -1.387 31.287 32.600 0.124 0.000 1.312 24 M HN 0.687 nan 8.290 nan 0.000 0.412 25 E N 1.093 121.312 120.200 0.032 0.000 2.113 25 E HA -0.272 4.078 4.350 -0.000 0.000 0.210 25 E C 1.871 178.486 176.600 0.025 0.000 1.040 25 E CA 2.437 58.848 56.400 0.017 0.000 0.847 25 E CB -0.450 29.254 29.700 0.007 0.000 0.755 25 E HN 0.406 nan 8.360 nan 0.000 0.459 26 K N -0.364 120.053 120.400 0.027 0.000 2.044 26 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 26 K C 2.415 179.031 176.600 0.026 0.000 1.049 26 K CA 1.638 57.941 56.287 0.026 0.000 0.927 26 K CB -0.499 32.016 32.500 0.024 0.000 0.713 26 K HN 0.209 nan 8.250 nan 0.000 0.443 27 S N 0.455 116.172 115.700 0.029 0.000 2.368 27 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 27 S C 0.200 174.818 174.600 0.030 0.000 1.029 27 S CA 1.359 59.577 58.200 0.028 0.000 0.988 27 S CB -0.271 62.947 63.200 0.031 0.000 0.838 27 S HN 0.589 nan 8.310 nan 0.000 0.462 28 N N -1.322 117.398 118.700 0.034 0.000 4.200 28 N HA 0.086 4.826 4.740 -0.000 0.000 0.224 28 N C -0.692 174.839 175.510 0.035 0.000 1.298 28 N CA 0.224 53.294 53.050 0.033 0.000 0.795 28 N CB -0.034 38.472 38.487 0.032 0.000 1.495 28 N HN 0.175 nan 8.380 nan 0.000 0.442 29 T N -0.880 113.692 114.554 0.029 0.000 0.541 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.774 29 T C -0.938 173.752 174.700 -0.016 0.000 0.992 29 T CA 0.547 62.657 62.100 0.017 0.000 4.077 29 T CB -0.434 68.461 68.868 0.045 0.000 2.303 29 T HN 1.140 nan 8.240 nan 0.000 0.398 30 I N 4.422 124.958 120.570 -0.058 0.000 2.647 30 I HA 0.723 4.893 4.170 -0.000 0.000 0.295 30 I C -0.169 175.829 176.117 -0.197 0.000 1.078 30 I CA -0.524 60.712 61.300 -0.106 0.000 1.048 30 I CB 1.998 39.959 38.000 -0.066 0.000 1.239 30 I HN 0.901 nan 8.210 nan 0.000 0.421 31 V N 6.808 126.549 119.914 -0.288 0.000 2.567 31 V HA 0.850 4.970 4.120 -0.000 0.000 0.289 31 V C -0.696 175.294 176.094 -0.172 0.000 1.049 31 V CA -0.515 61.567 62.300 -0.362 0.000 0.969 31 V CB 1.115 32.571 31.823 -0.613 0.000 0.995 31 V HN 0.908 nan 8.190 nan 0.000 0.471 32 L N -0.045 121.108 121.223 -0.116 0.000 2.703 32 L HA 0.627 4.967 4.340 -0.000 0.000 0.257 32 L C -0.563 176.318 176.870 0.018 0.000 0.923 32 L CA -1.195 53.624 54.840 -0.035 0.000 0.936 32 L CB 1.604 43.620 42.059 -0.073 0.000 1.482 32 L HN 0.657 nan 8.230 nan 0.000 0.432 33 K N 1.177 121.629 120.400 0.087 0.000 2.600 33 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 33 K C 0.118 176.762 176.600 0.073 0.000 0.971 33 K CA 0.910 57.279 56.287 0.137 0.000 1.053 33 K CB 0.614 33.178 32.500 0.106 0.000 0.856 33 K HN 0.561 nan 8.250 nan 0.000 0.495 34 V N 2.708 122.675 119.914 0.087 0.000 3.199 34 V HA 0.366 4.486 4.120 -0.000 0.000 0.331 34 V C -0.372 175.752 176.094 0.050 0.000 1.446 34 V CA 0.112 62.440 62.300 0.045 0.000 1.120 34 V CB -0.833 31.006 31.823 0.026 0.000 1.051 34 V HN 1.067 nan 8.190 nan 0.000 0.495 35 A N 0.769 123.633 122.820 0.072 0.000 2.477 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.685 35 A C 1.134 178.755 177.584 0.063 0.000 0.171 35 A CA 0.817 52.891 52.037 0.063 0.000 0.050 35 A CB -0.802 18.223 19.000 0.041 0.000 3.966 35 A HN 0.366 nan 8.150 nan 0.000 0.547 36 K N -0.458 119.977 120.400 0.058 0.000 2.025 36 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 36 K C 1.327 177.946 176.600 0.031 0.000 1.049 36 K CA 1.944 58.261 56.287 0.049 0.000 0.933 36 K CB -0.235 32.293 32.500 0.046 0.000 0.714 36 K HN 0.686 nan 8.250 nan 0.000 0.438 37 D N 0.387 120.803 120.400 0.027 0.000 2.106 37 D HA -0.104 4.536 4.640 -0.000 0.000 0.191 37 D C 0.779 177.088 176.300 0.015 0.000 0.997 37 D CA 1.380 55.391 54.000 0.018 0.000 0.834 37 D CB -0.434 40.376 40.800 0.017 0.000 0.956 37 D HN 0.451 nan 8.370 nan 0.000 0.448 38 A N -1.610 121.221 122.820 0.018 0.000 6.890 38 A HA -0.114 4.206 4.320 -0.000 0.000 0.242 38 A C 1.106 178.694 177.584 0.007 0.000 2.184 38 A CA 2.105 54.150 52.037 0.013 0.000 0.705 38 A CB -1.306 17.699 19.000 0.009 0.000 0.983 38 A HN 0.589 nan 8.150 nan 0.000 0.384 39 T N -2.403 112.153 114.554 0.003 0.000 3.559 39 T HA 0.111 4.461 4.350 -0.000 0.000 0.295 39 T C 0.981 175.680 174.700 -0.002 0.000 0.876 39 T CA 1.627 63.728 62.100 0.001 0.000 0.922 39 T CB -1.297 67.573 68.868 0.003 0.000 1.129 39 T HN 2.321 nan 8.240 nan 0.000 0.726 40 K N -0.217 120.182 120.400 -0.002 0.000 3.658 40 K HA -0.279 4.041 4.320 -0.000 0.000 0.372 40 K C 1.488 178.086 176.600 -0.003 0.000 0.598 40 K CA 1.845 58.130 56.287 -0.003 0.000 1.635 40 K CB -1.852 30.645 32.500 -0.005 0.000 1.178 40 K HN 0.616 nan 8.250 nan 0.000 0.470 41 A N 0.347 123.166 122.820 -0.002 0.000 2.123 41 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 41 A C 1.412 178.996 177.584 0.000 0.000 1.152 41 A CA 1.362 53.399 52.037 -0.001 0.000 0.728 41 A CB -0.130 18.869 19.000 -0.001 0.000 0.814 41 A HN 0.556 nan 8.150 nan 0.000 0.464 42 E N -0.940 119.260 120.200 0.000 0.000 2.431 42 E HA 0.194 4.544 4.350 -0.000 0.000 0.200 42 E C 1.552 178.151 176.600 -0.002 0.000 0.995 42 E CA -0.066 56.335 56.400 0.002 0.000 0.915 42 E CB 0.110 29.812 29.700 0.004 0.000 0.930 42 E HN 0.649 nan 8.360 nan 0.000 0.496 43 I N 1.610 122.176 120.570 -0.007 0.000 2.439 43 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 43 I C 2.320 178.423 176.117 -0.023 0.000 1.139 43 I CA 1.049 62.338 61.300 -0.018 0.000 1.438 43 I CB 0.137 38.125 38.000 -0.020 0.000 1.085 43 I HN -0.047 nan 8.210 nan 0.000 0.427 44 K N 1.074 121.466 120.400 -0.012 0.000 2.148 44 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 44 K C 1.861 178.461 176.600 -0.000 0.000 1.050 44 K CA 1.361 57.643 56.287 -0.008 0.000 0.942 44 K CB -0.012 32.486 32.500 -0.002 0.000 0.724 44 K HN 0.403 nan 8.250 nan 0.000 0.446 45 A N 0.590 123.412 122.820 0.003 0.000 2.072 45 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 45 A C 1.930 179.524 177.584 0.017 0.000 1.156 45 A CA 0.927 52.971 52.037 0.012 0.000 0.701 45 A CB -0.184 18.823 19.000 0.011 0.000 0.816 45 A HN 0.357 nan 8.150 nan 0.000 0.458 46 A N -0.152 122.671 122.820 0.006 0.000 2.250 46 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 46 A C 1.154 178.741 177.584 0.005 0.000 1.254 46 A CA 1.258 53.300 52.037 0.009 0.000 0.858 46 A CB -0.812 18.181 19.000 -0.011 0.000 0.820 46 A HN 1.274 nan 8.150 nan 0.000 0.484 47 V N -6.087 113.836 119.914 0.015 0.000 3.908 47 V HA 0.147 4.267 4.120 -0.000 0.000 0.348 47 V C 0.994 177.120 176.094 0.053 0.000 1.625 47 V CA -0.074 62.248 62.300 0.037 0.000 1.399 47 V CB -0.745 31.053 31.823 -0.040 0.000 1.032 47 V HN 0.201 nan 8.190 nan 0.000 0.467 48 Q N 1.222 121.046 119.800 0.041 0.000 2.008 48 Q HA 0.099 4.439 4.340 -0.000 0.000 0.196 48 Q C 1.763 177.790 176.000 0.045 0.000 0.973 48 Q CA 1.686 57.510 55.803 0.036 0.000 0.826 48 Q CB 0.066 28.820 28.738 0.025 0.000 0.894 48 Q HN 0.584 nan 8.270 nan 0.000 0.439 49 K N 0.483 120.911 120.400 0.048 0.000 2.054 49 K HA 0.111 4.431 4.320 -0.000 0.000 0.207 49 K C 1.638 178.279 176.600 0.067 0.000 1.031 49 K CA -0.137 56.179 56.287 0.047 0.000 0.952 49 K CB -0.744 31.778 32.500 0.037 0.000 0.775 49 K HN 0.108 nan 8.250 nan 0.000 0.447 50 L N 0.728 122.004 121.223 0.088 0.000 2.428 50 L HA -0.127 4.213 4.340 -0.000 0.000 0.266 50 L C 0.065 177.067 176.870 0.221 0.000 1.269 50 L CA 0.270 55.190 54.840 0.133 0.000 0.821 50 L CB -0.063 42.097 42.059 0.169 0.000 1.095 50 L HN 0.340 nan 8.230 nan 0.000 0.559 51 F N 1.417 121.369 119.950 0.004 0.000 3.019 51 F HA -0.343 4.184 4.527 -0.000 0.000 0.259 51 F C 1.179 176.981 175.800 0.004 0.000 0.976 51 F CA 1.064 59.067 58.000 0.004 0.000 0.876 51 F CB -1.200 37.803 39.000 0.005 0.000 0.784 51 F HN 0.713 nan 8.300 nan 0.000 0.786 52 E N -2.987 117.258 120.200 0.075 0.000 3.317 52 E HA -0.343 4.007 4.350 -0.000 0.000 0.436 52 E C 1.248 177.889 176.600 0.069 0.000 1.571 52 E CA 1.798 58.227 56.400 0.048 0.000 1.219 52 E CB -1.662 28.051 29.700 0.022 0.000 1.424 52 E HN 0.475 nan 8.360 nan 0.000 0.457 53 V N 1.263 121.220 119.914 0.071 0.000 3.898 53 V HA 0.310 4.430 4.120 -0.000 0.000 0.270 53 V C 0.957 177.092 176.094 0.068 0.000 0.952 53 V CA 0.754 63.090 62.300 0.060 0.000 0.958 53 V CB 0.282 32.136 31.823 0.051 0.000 1.230 53 V HN 0.645 nan 8.190 nan 0.000 0.425 54 E N -0.819 119.411 120.200 0.049 0.000 2.442 54 E HA 0.733 5.083 4.350 -0.000 0.000 0.271 54 E C -1.195 175.421 176.600 0.028 0.000 1.002 54 E CA -0.808 55.615 56.400 0.038 0.000 0.864 54 E CB 1.835 31.553 29.700 0.030 0.000 1.573 54 E HN 0.741 nan 8.360 nan 0.000 0.456 55 V N -0.144 119.781 119.914 0.018 0.000 3.130 55 V HA 0.237 4.357 4.120 -0.000 0.000 0.310 55 V C 0.107 176.207 176.094 0.011 0.000 1.158 55 V CA -0.335 61.973 62.300 0.014 0.000 1.029 55 V CB 1.933 33.760 31.823 0.008 0.000 1.057 55 V HN 0.736 nan 8.190 nan 0.000 0.436 56 E N 2.500 122.706 120.200 0.011 0.000 1.997 56 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 56 E C 0.039 176.642 176.600 0.006 0.000 0.990 56 E CA 1.641 58.046 56.400 0.008 0.000 0.845 56 E CB -0.066 29.640 29.700 0.008 0.000 0.795 56 E HN 0.456 nan 8.360 nan 0.000 0.479 57 V N 0.152 120.069 119.914 0.006 0.000 2.971 57 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 57 V C -1.232 174.866 176.094 0.007 0.000 1.130 57 V CA -1.015 61.288 62.300 0.004 0.000 0.964 57 V CB 2.163 33.987 31.823 0.001 0.000 1.029 57 V HN 0.132 nan 8.190 nan 0.000 0.427 58 V N 5.210 125.128 119.914 0.006 0.000 2.850 58 V HA 0.734 4.854 4.120 -0.000 0.000 0.315 58 V C -0.771 175.330 176.094 0.012 0.000 1.064 58 V CA -0.518 61.791 62.300 0.016 0.000 0.979 58 V CB 2.255 34.084 31.823 0.011 0.000 1.039 58 V HN 0.980 nan 8.190 nan 0.000 0.452 59 N N 2.919 121.634 118.700 0.025 0.000 2.549 59 N HA 0.359 5.099 4.740 -0.000 0.000 0.281 59 N C -0.329 175.188 175.510 0.011 0.000 1.084 59 N CA -0.283 52.765 53.050 -0.003 0.000 0.862 59 N CB 1.919 40.382 38.487 -0.039 0.000 1.333 59 N HN 0.911 nan 8.380 nan 0.000 0.523 60 T N -0.725 113.831 114.554 0.003 0.000 2.891 60 T HA 0.831 5.181 4.350 -0.000 0.000 0.294 60 T C 0.085 174.768 174.700 -0.028 0.000 1.065 60 T CA -0.527 61.582 62.100 0.015 0.000 0.936 60 T CB 0.761 69.631 68.868 0.003 0.000 1.415 60 T HN 0.390 nan 8.240 nan 0.000 0.572 61 L N -2.597 118.600 121.223 -0.043 0.000 3.355 61 L HA 0.635 4.975 4.340 -0.000 0.000 0.251 61 L C -1.164 175.618 176.870 -0.146 0.000 0.980 61 L CA -1.117 53.668 54.840 -0.091 0.000 1.051 61 L CB 0.266 42.263 42.059 -0.104 0.000 1.710 61 L HN 0.562 nan 8.230 nan 0.000 0.469 62 V N 1.782 121.598 119.914 -0.164 0.000 3.262 62 V HA 0.964 5.084 4.120 -0.000 0.000 0.313 62 V C 0.319 176.212 176.094 -0.335 0.000 1.070 62 V CA 0.108 62.268 62.300 -0.235 0.000 1.049 62 V CB 1.662 33.394 31.823 -0.152 0.000 1.157 62 V HN 1.261 nan 8.190 nan 0.000 0.454 63 V N -0.684 118.951 119.914 -0.465 0.000 3.232 63 V HA 0.792 4.912 4.120 -0.000 0.000 0.303 63 V C -1.414 174.499 176.094 -0.302 0.000 1.311 63 V CA -1.220 60.829 62.300 -0.418 0.000 1.061 63 V CB 2.271 33.743 31.823 -0.585 0.000 1.085 63 V HN 0.743 nan 8.190 nan 0.000 0.447 64 K N 1.077 121.393 120.400 -0.139 0.000 2.259 64 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 64 K C 0.077 176.719 176.600 0.071 0.000 0.936 64 K CA 0.265 56.539 56.287 -0.021 0.000 0.810 64 K CB 1.905 34.399 32.500 -0.010 0.000 1.143 64 K HN 1.242 nan 8.250 nan 0.000 0.427 65 G N 2.296 111.185 108.800 0.149 0.000 2.339 65 G HA2 0.206 4.166 3.960 -0.000 0.000 0.287 65 G HA3 0.206 4.166 3.960 -0.000 0.000 0.287 65 G C -0.485 174.479 174.900 0.107 0.000 1.163 65 G CA -0.628 44.582 45.100 0.184 0.000 0.872 65 G HN 0.451 nan 8.290 nan 0.000 0.464 66 K N 0.106 120.563 120.400 0.095 0.000 2.323 66 K HA 0.221 4.541 4.320 -0.000 0.000 0.259 66 K C -0.083 176.551 176.600 0.056 0.000 0.993 66 K CA -0.104 56.222 56.287 0.064 0.000 0.866 66 K CB 0.732 33.268 32.500 0.059 0.000 0.997 66 K HN 0.298 nan 8.250 nan 0.000 0.524 67 V N -0.052 119.888 119.914 0.043 0.000 2.962 67 V HA 0.471 4.591 4.120 -0.000 0.000 0.313 67 V C -0.782 175.334 176.094 0.036 0.000 1.099 67 V CA -0.291 62.031 62.300 0.038 0.000 0.971 67 V CB 1.848 33.689 31.823 0.030 0.000 1.028 67 V HN 0.907 nan 8.190 nan 0.000 0.430 68 K N 1.969 122.392 120.400 0.039 0.000 1.617 68 K HA 0.511 4.831 4.320 -0.000 0.000 0.274 68 K C -0.960 175.677 176.600 0.062 0.000 0.689 68 K CA -0.495 55.818 56.287 0.043 0.000 0.367 68 K CB 0.382 32.906 32.500 0.040 0.000 2.461 68 K HN 0.844 nan 8.250 nan 0.000 0.857 69 R N 1.220 121.764 120.500 0.073 0.000 3.337 69 R HA -0.164 4.176 4.340 -0.000 0.000 0.490 69 R C -0.555 175.860 176.300 0.191 0.000 0.830 69 R CA 1.642 57.814 56.100 0.120 0.000 1.485 69 R CB -1.706 28.685 30.300 0.152 0.000 2.108 69 R HN 0.779 nan 8.270 nan 0.000 0.519 70 H N -0.861 118.213 119.070 0.006 0.000 1.452 70 H HA -0.252 4.304 4.556 -0.000 0.000 0.090 70 H C 0.792 176.123 175.328 0.005 0.000 2.756 70 H CA 1.914 57.965 56.048 0.005 0.000 1.901 70 H CB -1.320 28.446 29.762 0.006 0.000 2.257 70 H HN 0.975 nan 8.280 nan 0.000 0.961 71 G N -1.147 107.757 108.800 0.174 0.000 2.607 71 G HA2 0.065 4.025 3.960 -0.000 0.000 0.162 71 G HA3 0.065 4.025 3.960 -0.000 0.000 0.162 71 G C 0.828 175.775 174.900 0.079 0.000 1.583 71 G CA 0.636 45.788 45.100 0.087 0.000 0.779 71 G HN 0.455 nan 8.290 nan 0.000 0.747 72 Q N 0.362 120.207 119.800 0.075 0.000 2.119 72 Q HA 0.210 4.550 4.340 -0.000 0.000 0.201 72 Q C 1.559 177.584 176.000 0.042 0.000 0.972 72 Q CA 0.735 56.568 55.803 0.050 0.000 0.847 72 Q CB 0.036 28.799 28.738 0.042 0.000 0.903 72 Q HN 0.089 nan 8.270 nan 0.000 0.433 73 R N -0.193 120.348 120.500 0.067 0.000 2.584 73 R HA 0.527 4.867 4.340 -0.000 0.000 0.253 73 R C 0.102 176.361 176.300 -0.067 0.000 1.251 73 R CA -0.409 55.664 56.100 -0.044 0.000 1.129 73 R CB 0.141 30.354 30.300 -0.145 0.000 1.239 73 R HN 0.101 nan 8.270 nan 0.000 0.595 74 I N -3.066 117.366 120.570 -0.231 0.000 3.375 74 I HA 0.539 4.709 4.170 -0.000 0.000 0.321 74 I C -1.178 174.841 176.117 -0.165 0.000 1.292 74 I CA -0.130 61.100 61.300 -0.116 0.000 0.912 74 I CB 2.083 40.062 38.000 -0.034 0.000 1.301 74 I HN 0.690 nan 8.210 nan 0.000 0.475 75 G N 1.187 109.957 108.800 -0.049 0.000 2.411 75 G HA2 0.602 4.562 3.960 -0.000 0.000 0.295 75 G HA3 0.602 4.562 3.960 -0.000 0.000 0.295 75 G C -2.173 172.733 174.900 0.010 0.000 1.542 75 G CA -0.780 44.303 45.100 -0.028 0.000 0.814 75 G HN 0.586 nan 8.290 nan 0.000 0.557 76 R N -0.034 120.474 120.500 0.014 0.000 2.771 76 R HA 0.627 4.967 4.340 -0.000 0.000 0.274 76 R C -0.013 176.309 176.300 0.037 0.000 0.987 76 R CA -0.877 55.240 56.100 0.029 0.000 0.908 76 R CB 1.847 32.162 30.300 0.026 0.000 1.213 76 R HN 0.621 nan 8.270 nan 0.000 0.468 77 R N 0.421 120.952 120.500 0.052 0.000 2.541 77 R HA 0.238 4.578 4.340 -0.000 0.000 0.263 77 R C -0.027 176.321 176.300 0.080 0.000 1.112 77 R CA -0.384 55.753 56.100 0.062 0.000 1.170 77 R CB 0.997 31.338 30.300 0.069 0.000 1.167 77 R HN 0.494 nan 8.270 nan 0.000 0.582 78 S N -0.200 115.557 115.700 0.095 0.000 2.632 78 S HA 0.092 4.562 4.470 -0.000 0.000 0.267 78 S C -0.592 174.123 174.600 0.192 0.000 1.276 78 S CA -0.744 57.524 58.200 0.115 0.000 0.998 78 S CB 0.683 63.943 63.200 0.100 0.000 0.953 78 S HN 0.314 nan 8.310 nan 0.000 0.547 79 D N 2.360 122.853 120.400 0.156 0.000 2.255 79 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 79 D C -0.059 176.389 176.300 0.246 0.000 1.078 79 D CA -0.113 53.977 54.000 0.150 0.000 0.896 79 D CB 0.598 41.421 40.800 0.039 0.000 1.194 79 D HN 0.592 nan 8.370 nan 0.000 0.429 80 W N 0.182 121.492 121.300 0.018 0.000 3.055 80 W HA 0.610 5.270 4.660 -0.000 0.000 0.340 80 W C -0.994 175.531 176.519 0.010 0.000 1.180 80 W CA -1.162 56.193 57.345 0.017 0.000 1.077 80 W CB 0.952 30.429 29.460 0.029 0.000 1.479 80 W HN 0.156 nan 8.180 nan 0.000 0.593 81 K N 1.982 122.484 120.400 0.170 0.000 2.578 81 K HA 0.311 4.631 4.320 -0.000 0.000 0.250 81 K C -0.468 176.178 176.600 0.077 0.000 0.955 81 K CA -0.433 55.843 56.287 -0.019 0.000 0.825 81 K CB 2.112 34.619 32.500 0.011 0.000 1.151 81 K HN 0.431 nan 8.250 nan 0.000 0.432 82 K N 1.273 121.640 120.400 -0.055 0.000 2.273 82 K HA 0.363 4.683 4.320 -0.000 0.000 0.240 82 K C 0.414 177.036 176.600 0.037 0.000 1.056 82 K CA 0.323 56.626 56.287 0.025 0.000 0.910 82 K CB 1.002 33.489 32.500 -0.022 0.000 1.196 82 K HN 0.694 nan 8.250 nan 0.000 0.509 83 A N -0.068 122.774 122.820 0.037 0.000 1.852 83 A HA 0.184 4.504 4.320 -0.000 0.000 0.205 83 A C -0.833 176.840 177.584 0.148 0.000 1.757 83 A CA -0.000 52.065 52.037 0.048 0.000 1.088 83 A CB -0.168 18.824 19.000 -0.013 0.000 1.079 83 A HN 0.700 nan 8.150 nan 0.000 0.524 84 Y N -0.779 119.493 120.300 -0.047 0.000 2.758 84 Y HA -0.199 4.351 4.550 -0.000 0.000 0.065 84 Y C 1.235 177.112 175.900 -0.039 0.000 1.918 84 Y CA 0.196 58.272 58.100 -0.041 0.000 1.209 84 Y CB -1.489 36.946 38.460 -0.041 0.000 1.864 84 Y HN 0.107 nan 8.280 nan 0.000 0.294 85 V N 1.943 121.880 119.914 0.039 0.000 2.237 85 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 85 V C 1.398 177.517 176.094 0.041 0.000 1.046 85 V CA 2.607 64.914 62.300 0.013 0.000 1.007 85 V CB -0.557 31.250 31.823 -0.028 0.000 0.638 85 V HN 1.403 nan 8.190 nan 0.000 0.445 86 T N -2.190 112.401 114.554 0.061 0.000 3.944 86 T HA -0.209 4.141 4.350 -0.000 0.000 0.376 86 T C -0.557 174.162 174.700 0.032 0.000 0.759 86 T CA 0.397 62.527 62.100 0.050 0.000 2.034 86 T CB -2.456 66.435 68.868 0.039 0.000 1.791 86 T HN 0.425 nan 8.240 nan 0.000 0.846 87 L N 1.220 122.462 121.223 0.031 0.000 2.516 87 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 87 L C 1.716 178.601 176.870 0.025 0.000 1.246 87 L CA 0.119 54.974 54.840 0.026 0.000 0.844 87 L CB 0.419 42.495 42.059 0.029 0.000 1.106 87 L HN 0.584 nan 8.230 nan 0.000 0.509 88 K N 2.116 122.530 120.400 0.024 0.000 2.217 88 K HA 0.030 4.350 4.320 -0.000 0.000 0.186 88 K C 0.894 177.507 176.600 0.021 0.000 1.082 88 K CA 1.054 57.353 56.287 0.021 0.000 1.075 88 K CB 0.062 32.575 32.500 0.021 0.000 1.448 88 K HN 0.700 nan 8.250 nan 0.000 0.464 89 E N -0.751 119.462 120.200 0.021 0.000 2.905 89 E HA 0.077 4.427 4.350 -0.000 0.000 0.197 89 E C 0.714 177.326 176.600 0.020 0.000 1.016 89 E CA -0.080 56.331 56.400 0.019 0.000 1.307 89 E CB 0.456 30.165 29.700 0.016 0.000 1.255 89 E HN 0.412 nan 8.360 nan 0.000 0.527 90 G N 3.882 112.694 108.800 0.020 0.000 2.789 90 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.281 90 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.281 90 G C 0.096 175.012 174.900 0.026 0.000 0.708 90 G CA -0.032 45.081 45.100 0.021 0.000 2.067 90 G HN 0.035 nan 8.290 nan 0.000 0.554 91 Q N 1.349 121.164 119.800 0.025 0.000 2.269 91 Q HA 0.010 4.350 4.340 -0.000 0.000 0.300 91 Q C 0.036 176.055 176.000 0.031 0.000 1.070 91 Q CA 0.599 56.420 55.803 0.031 0.000 0.957 91 Q CB 0.688 29.442 28.738 0.027 0.000 1.131 91 Q HN 0.567 nan 8.270 nan 0.000 0.377 92 N N 1.347 120.072 118.700 0.042 0.000 2.504 92 N HA 0.436 5.176 4.740 -0.000 0.000 0.115 92 N C 0.087 175.623 175.510 0.044 0.000 1.699 92 N CA -0.205 52.867 53.050 0.037 0.000 1.209 92 N CB 0.222 38.733 38.487 0.039 0.000 0.989 92 N HN 0.270 nan 8.380 nan 0.000 0.366 93 L N 0.000 121.260 121.223 0.062 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.877 54.840 0.062 0.000 0.813 93 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502