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 3be3_1_B DATA FIRST_RESID 4 DATA SEQUENCE AXQDFRPGVY RHYKGDHYLA LGLARADETD EVVVVYTRLY ARAGLPXSTR DATA SEQUENCE LLRIWNETVD TGAGPQPRFA YVGHVTPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.000 4 A C 0.000 177.621 177.584 0.061 0.000 0.000 4 A CA 0.000 52.066 52.037 0.049 0.000 0.000 4 A CB 0.000 19.026 19.000 0.043 0.000 0.000 7 D N 0.366 120.804 120.400 0.063 0.000 2.350 7 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 7 D C 0.015 176.347 176.300 0.054 0.000 1.031 7 D CA 0.083 54.110 54.000 0.045 0.000 0.861 7 D CB 0.145 40.975 40.800 0.049 0.000 0.926 7 D HN 0.113 nan 8.370 nan 0.000 0.520 8 F N 2.344 122.274 119.950 -0.033 0.000 2.529 8 F HA 0.146 4.673 4.527 -0.000 0.000 0.365 8 F C 0.436 176.199 175.800 -0.062 0.000 1.102 8 F CA -0.141 57.833 58.000 -0.043 0.000 1.271 8 F CB 0.457 39.403 39.000 -0.090 0.000 1.120 8 F HN -0.401 nan 8.300 nan 0.000 0.579 9 R N 6.921 126.824 120.500 -0.995 0.000 2.388 9 R HA 0.344 4.683 4.340 -0.000 0.000 0.314 9 R C -2.623 173.144 176.300 -0.888 0.000 0.959 9 R CA -1.838 53.783 56.100 -0.798 0.000 0.851 9 R CB 1.513 31.270 30.300 -0.904 0.000 1.168 9 R HN 0.407 nan 8.270 nan 0.000 0.472 10 P HA 0.293 nan 4.420 nan 0.000 0.272 10 P C -0.007 177.442 177.300 0.249 0.000 1.223 10 P CA 0.022 63.140 63.100 0.029 0.000 0.784 10 P CB 1.163 32.989 31.700 0.211 0.000 0.923 11 G N -0.445 108.606 108.800 0.419 0.000 2.332 11 G HA2 0.120 4.080 3.960 -0.000 0.000 0.265 11 G HA3 0.120 4.080 3.960 -0.000 0.000 0.265 11 G C -1.499 173.642 174.900 0.401 0.000 1.329 11 G CA -0.688 44.637 45.100 0.376 0.000 0.949 11 G HN 0.377 nan 8.290 nan 0.000 0.476 12 V N 0.864 120.856 119.914 0.131 0.000 2.498 12 V HA 0.593 4.713 4.120 -0.000 0.000 0.279 12 V C -0.678 175.492 176.094 0.127 0.000 1.048 12 V CA -0.008 62.414 62.300 0.203 0.000 0.967 12 V CB 0.594 32.465 31.823 0.080 0.000 0.988 12 V HN 0.547 nan 8.190 nan 0.000 0.473 13 Y N 3.219 123.742 120.300 0.372 0.000 2.499 13 Y HA 0.580 5.129 4.550 -0.000 0.000 0.347 13 Y C 0.284 176.385 175.900 0.335 0.000 0.987 13 Y CA -0.883 57.447 58.100 0.383 0.000 1.044 13 Y CB 1.801 40.584 38.460 0.538 0.000 1.245 13 Y HN 0.476 nan 8.280 nan 0.000 0.461 14 R N 3.149 123.812 120.500 0.272 0.000 2.265 14 R HA 0.205 4.545 4.340 -0.000 0.000 0.328 14 R C -0.603 175.698 176.300 0.001 0.000 0.969 14 R CA -0.493 55.558 56.100 -0.083 0.000 0.832 14 R CB 0.456 30.610 30.300 -0.243 0.000 1.139 14 R HN 0.851 nan 8.270 nan 0.000 0.457 15 H N 4.402 123.400 119.070 -0.120 0.000 2.790 15 H HA -0.102 4.453 4.556 -0.000 0.000 0.358 15 H C 0.437 175.544 175.328 -0.369 0.000 1.103 15 H CA 0.558 56.319 56.048 -0.477 0.000 1.426 15 H CB 0.755 30.262 29.762 -0.425 0.000 1.424 15 H HN 0.799 nan 8.280 nan 0.000 0.599 16 Y N 2.705 122.434 120.300 -0.951 0.000 2.465 16 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 16 Y C 1.435 177.120 175.900 -0.359 0.000 1.150 16 Y CA 0.811 58.573 58.100 -0.564 0.000 1.293 16 Y CB -0.169 37.964 38.460 -0.545 0.000 0.977 16 Y HN 0.384 nan 8.280 nan 0.000 0.556 17 K N 0.195 120.184 120.400 -0.684 0.000 2.444 17 K HA 0.265 4.585 4.320 -0.000 0.000 0.193 17 K C 1.387 177.883 176.600 -0.173 0.000 1.024 17 K CA 0.547 56.634 56.287 -0.333 0.000 1.077 17 K CB 0.137 32.464 32.500 -0.288 0.000 0.833 17 K HN 0.666 nan 8.250 nan 0.000 0.517 18 G N 1.100 109.797 108.800 -0.172 0.000 2.307 18 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.210 18 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.210 18 G C -0.197 174.568 174.900 -0.225 0.000 1.005 18 G CA -0.394 44.607 45.100 -0.165 0.000 0.634 18 G HN 0.259 nan 8.290 nan 0.000 0.496 19 D N 1.252 121.507 120.400 -0.242 0.000 2.313 19 D HA 0.474 5.113 4.640 -0.000 0.000 0.247 19 D C 0.057 176.201 176.300 -0.260 0.000 1.094 19 D CA 0.059 53.861 54.000 -0.330 0.000 0.925 19 D CB 0.467 40.841 40.800 -0.712 0.000 1.188 19 D HN 0.422 nan 8.370 nan 0.000 0.430 20 H N 0.666 119.692 119.070 -0.073 0.000 2.479 20 H HA 0.361 4.917 4.556 -0.000 0.000 0.335 20 H C -0.655 174.662 175.328 -0.017 0.000 1.142 20 H CA -0.229 55.872 56.048 0.088 0.000 1.234 20 H CB 1.149 30.965 29.762 0.091 0.000 1.503 20 H HN 0.350 nan 8.280 nan 0.000 0.510 21 Y N 0.357 120.958 120.300 0.501 0.000 2.581 21 Y HA 0.214 4.764 4.550 -0.000 0.000 0.345 21 Y C -0.626 175.570 175.900 0.493 0.000 1.036 21 Y CA -1.017 57.394 58.100 0.519 0.000 1.042 21 Y CB 1.796 40.641 38.460 0.642 0.000 1.289 21 Y HN 0.346 nan 8.280 nan 0.000 0.471 22 L N 2.580 124.153 121.223 0.583 0.000 2.277 22 L HA 0.835 5.175 4.340 -0.000 0.000 0.284 22 L C -0.487 176.661 176.870 0.463 0.000 1.028 22 L CA -0.646 54.467 54.840 0.455 0.000 0.835 22 L CB 0.390 42.630 42.059 0.303 0.000 1.215 22 L HN 0.674 nan 8.230 nan 0.000 0.425 23 A N 5.680 128.790 122.820 0.484 0.000 2.302 23 A HA 0.419 4.739 4.320 -0.000 0.000 0.295 23 A C 0.805 178.558 177.584 0.281 0.000 1.235 23 A CA -0.345 51.888 52.037 0.327 0.000 0.876 23 A CB 0.137 19.295 19.000 0.264 0.000 1.133 23 A HN 0.949 nan 8.150 nan 0.000 0.533 24 L N 2.519 123.858 121.223 0.193 0.000 2.270 24 L HA 0.299 4.639 4.340 -0.000 0.000 0.210 24 L C 1.348 178.300 176.870 0.138 0.000 1.104 24 L CA 1.048 55.979 54.840 0.152 0.000 0.804 24 L CB -0.218 41.900 42.059 0.098 0.000 0.937 24 L HN 0.933 nan 8.230 nan 0.000 0.450 25 G N -0.952 107.921 108.800 0.121 0.000 2.341 25 G HA2 0.195 4.155 3.960 -0.000 0.000 0.293 25 G HA3 0.195 4.155 3.960 -0.000 0.000 0.293 25 G C -1.604 173.240 174.900 -0.092 0.000 1.298 25 G CA -0.954 44.212 45.100 0.110 0.000 0.868 25 G HN -0.141 nan 8.290 nan 0.000 0.540 26 L N 0.281 121.421 121.223 -0.138 0.000 2.379 26 L HA 0.786 5.126 4.340 -0.000 0.000 0.269 26 L C 0.718 177.491 176.870 -0.162 0.000 1.084 26 L CA -0.463 54.210 54.840 -0.278 0.000 0.802 26 L CB 1.542 43.435 42.059 -0.276 0.000 1.175 26 L HN 1.109 nan 8.230 nan 0.000 0.448 27 A N 1.941 124.658 122.820 -0.172 0.000 2.587 27 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 27 A C -1.287 176.235 177.584 -0.104 0.000 1.087 27 A CA -0.705 51.266 52.037 -0.111 0.000 0.692 27 A CB 1.863 20.807 19.000 -0.093 0.000 1.291 27 A HN 0.630 nan 8.150 nan 0.000 0.407 28 R N 1.065 121.521 120.500 -0.073 0.000 2.229 28 R HA 0.639 4.979 4.340 -0.000 0.000 0.332 28 R C -0.064 176.205 176.300 -0.051 0.000 0.989 28 R CA 0.309 56.372 56.100 -0.061 0.000 0.842 28 R CB 0.971 31.242 30.300 -0.047 0.000 1.119 28 R HN 1.165 nan 8.270 nan 0.000 0.456 29 A N 3.740 126.530 122.820 -0.049 0.000 2.491 29 A HA 0.066 4.386 4.320 -0.000 0.000 0.261 29 A C 0.706 178.272 177.584 -0.030 0.000 1.101 29 A CA -0.053 51.961 52.037 -0.039 0.000 0.772 29 A CB 0.134 19.113 19.000 -0.035 0.000 1.043 29 A HN 1.007 nan 8.150 nan 0.000 0.501 30 D N 2.033 122.417 120.400 -0.026 0.000 2.123 30 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 30 D C 1.452 177.741 176.300 -0.018 0.000 0.992 30 D CA 2.180 56.167 54.000 -0.021 0.000 0.833 30 D CB 0.203 40.992 40.800 -0.019 0.000 0.954 30 D HN 0.723 nan 8.370 nan 0.000 0.455 31 E N -0.890 119.301 120.200 -0.016 0.000 2.072 31 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 31 E C 2.154 178.747 176.600 -0.013 0.000 0.985 31 E CA 1.824 58.216 56.400 -0.013 0.000 0.801 31 E CB -0.278 29.415 29.700 -0.011 0.000 0.750 31 E HN 0.491 nan 8.360 nan 0.000 0.452 32 T N -3.471 111.074 114.554 -0.015 0.000 3.001 32 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 32 T C -0.023 174.667 174.700 -0.017 0.000 1.040 32 T CA 0.364 62.456 62.100 -0.014 0.000 0.985 32 T CB -0.006 68.854 68.868 -0.013 0.000 1.011 32 T HN -0.004 nan 8.240 nan 0.000 0.509 33 D N 1.115 121.502 120.400 -0.021 0.000 3.012 33 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 33 D C -0.251 176.031 176.300 -0.030 0.000 1.167 33 D CA 0.879 54.864 54.000 -0.024 0.000 0.854 33 D CB -1.119 39.669 40.800 -0.020 0.000 1.107 33 D HN 0.661 nan 8.370 nan 0.000 0.421 34 E N -0.146 120.035 120.200 -0.032 0.000 2.283 34 E HA 0.407 4.757 4.350 -0.000 0.000 0.271 34 E C 0.036 176.601 176.600 -0.058 0.000 1.031 34 E CA -0.758 55.619 56.400 -0.038 0.000 0.868 34 E CB 1.732 31.414 29.700 -0.030 0.000 1.094 34 E HN -0.076 nan 8.360 nan 0.000 0.401 35 V N 3.197 123.068 119.914 -0.072 0.000 2.432 35 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 35 V C 0.244 176.251 176.094 -0.145 0.000 1.046 35 V CA -0.265 61.968 62.300 -0.111 0.000 0.945 35 V CB 0.771 32.524 31.823 -0.117 0.000 0.992 35 V HN 0.433 nan 8.190 nan 0.000 0.471 36 V N 3.727 123.535 119.914 -0.177 0.000 3.001 36 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 36 V C -0.477 175.415 176.094 -0.336 0.000 1.099 36 V CA -0.843 61.335 62.300 -0.203 0.000 0.989 36 V CB 2.144 33.897 31.823 -0.117 0.000 1.040 36 V HN 0.389 nan 8.190 nan 0.000 0.434 37 V N 2.661 122.323 119.914 -0.420 0.000 2.439 37 V HA 0.464 4.584 4.120 -0.000 0.000 0.282 37 V C 0.033 175.980 176.094 -0.245 0.000 1.039 37 V CA -0.420 61.498 62.300 -0.637 0.000 0.913 37 V CB 1.521 32.552 31.823 -1.319 0.000 0.983 37 V HN 0.761 nan 8.190 nan 0.000 0.460 38 V N 6.890 126.697 119.914 -0.179 0.000 2.370 38 V HA 0.533 4.653 4.120 -0.000 0.000 0.279 38 V C -0.574 175.576 176.094 0.092 0.000 1.029 38 V CA -0.406 61.873 62.300 -0.036 0.000 0.870 38 V CB 0.622 32.414 31.823 -0.051 0.000 0.984 38 V HN 0.886 nan 8.190 nan 0.000 0.451 39 Y N 1.808 122.077 120.300 -0.052 0.000 2.588 39 Y HA 0.851 5.401 4.550 -0.000 0.000 0.343 39 Y C -0.439 175.556 175.900 0.158 0.000 1.065 39 Y CA -1.002 57.143 58.100 0.076 0.000 1.038 39 Y CB 1.834 40.367 38.460 0.122 0.000 1.297 39 Y HN 0.358 nan 8.280 nan 0.000 0.467 40 T N 2.571 117.314 114.554 0.314 0.000 2.856 40 T HA 0.485 4.834 4.350 -0.000 0.000 0.283 40 T C -0.665 174.250 174.700 0.358 0.000 1.008 40 T CA -1.178 61.041 62.100 0.198 0.000 0.997 40 T CB 1.176 70.119 68.868 0.125 0.000 0.992 40 T HN 0.797 nan 8.240 nan 0.000 0.454 41 R N 1.970 122.586 120.500 0.193 0.000 2.490 41 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 41 R C -0.521 175.700 176.300 -0.133 0.000 1.069 41 R CA -0.660 55.418 56.100 -0.037 0.000 1.080 41 R CB 0.326 30.371 30.300 -0.426 0.000 1.030 41 R HN 0.541 nan 8.270 nan 0.000 0.491 42 L N 3.430 124.602 121.223 -0.084 0.000 3.030 42 L HA 0.380 4.720 4.340 -0.000 0.000 0.252 42 L C -1.189 175.749 176.870 0.114 0.000 1.316 42 L CA -0.679 54.181 54.840 0.033 0.000 0.975 42 L CB -0.647 41.485 42.059 0.122 0.000 1.357 42 L HN 0.755 nan 8.230 nan 0.000 0.534 43 Y N -2.614 117.650 120.300 -0.061 0.000 2.641 43 Y HA 0.745 5.295 4.550 -0.000 0.000 0.333 43 Y C -0.583 175.300 175.900 -0.028 0.000 1.174 43 Y CA -1.633 56.440 58.100 -0.045 0.000 1.057 43 Y CB 0.770 39.190 38.460 -0.066 0.000 1.322 43 Y HN -0.034 nan 8.280 nan 0.000 0.457 44 A N 3.170 126.046 122.820 0.093 0.000 2.454 44 A HA 0.728 5.048 4.320 -0.000 0.000 0.260 44 A C 0.003 177.620 177.584 0.054 0.000 1.106 44 A CA -0.122 51.928 52.037 0.022 0.000 0.780 44 A CB 0.179 19.208 19.000 0.049 0.000 1.044 44 A HN 0.867 nan 8.150 nan 0.000 0.498 45 R N 1.165 121.641 120.500 -0.040 0.000 2.709 45 R HA 0.541 4.881 4.340 -0.000 0.000 0.270 45 R C -0.741 175.544 176.300 -0.025 0.000 1.038 45 R CA -0.204 55.898 56.100 0.003 0.000 0.872 45 R CB 1.165 31.468 30.300 0.005 0.000 1.259 45 R HN 1.055 nan 8.270 nan 0.000 0.473 46 A N 1.050 123.872 122.820 0.002 0.000 2.332 46 A HA 0.734 5.054 4.320 -0.000 0.000 0.258 46 A C 0.435 178.011 177.584 -0.013 0.000 1.087 46 A CA 0.658 52.692 52.037 -0.005 0.000 0.802 46 A CB 0.278 19.282 19.000 0.007 0.000 1.042 46 A HN 1.304 nan 8.150 nan 0.000 0.489 47 G N -1.042 107.748 108.800 -0.017 0.000 2.549 47 G HA2 0.023 3.983 3.960 -0.000 0.000 0.404 47 G HA3 0.023 3.983 3.960 -0.000 0.000 0.404 47 G C -0.507 174.373 174.900 -0.033 0.000 1.292 47 G CA -0.455 44.634 45.100 -0.019 0.000 0.935 47 G HN 1.133 nan 8.290 nan 0.000 0.512 48 L N 2.712 123.915 121.223 -0.032 0.000 2.477 48 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 48 L C -0.550 176.285 176.870 -0.058 0.000 1.157 48 L CA -1.131 53.684 54.840 -0.042 0.000 0.889 48 L CB 0.218 42.251 42.059 -0.043 0.000 1.158 48 L HN 0.574 nan 8.230 nan 0.000 0.473 52 T N -0.564 113.878 114.554 -0.186 0.000 2.893 52 T HA 0.852 5.202 4.350 -0.000 0.000 0.293 52 T C -0.907 173.875 174.700 0.136 0.000 1.027 52 T CA -0.809 61.284 62.100 -0.011 0.000 0.988 52 T CB 2.063 70.905 68.868 -0.043 0.000 1.043 52 T HN 0.759 nan 8.240 nan 0.000 0.461 53 R N 2.332 122.937 120.500 0.175 0.000 2.584 53 R HA 0.518 4.858 4.340 -0.000 0.000 0.276 53 R C -0.864 175.454 176.300 0.031 0.000 1.046 53 R CA -0.914 55.284 56.100 0.164 0.000 0.906 53 R CB 1.463 31.954 30.300 0.318 0.000 1.215 53 R HN 0.766 nan 8.270 nan 0.000 0.449 54 L N 4.877 126.120 121.223 0.034 0.000 2.559 54 L HA -0.099 4.241 4.340 -0.000 0.000 0.282 54 L C 1.653 178.506 176.870 -0.028 0.000 1.232 54 L CA -0.023 54.810 54.840 -0.012 0.000 0.885 54 L CB 0.217 42.286 42.059 0.017 0.000 1.131 54 L HN 0.712 nan 8.230 nan 0.000 0.498 55 L N 4.506 125.654 121.223 -0.125 0.000 2.042 55 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 55 L C 2.767 179.640 176.870 0.004 0.000 1.076 55 L CA 1.844 56.581 54.840 -0.173 0.000 0.749 55 L CB -0.530 41.371 42.059 -0.263 0.000 0.893 55 L HN 0.744 nan 8.230 nan 0.000 0.432 56 R N -0.915 119.593 120.500 0.013 0.000 2.148 56 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 56 R C 1.795 178.150 176.300 0.092 0.000 1.103 56 R CA 1.534 57.665 56.100 0.051 0.000 0.983 56 R CB -0.660 29.656 30.300 0.027 0.000 0.874 56 R HN 0.336 nan 8.270 nan 0.000 0.451 57 I N 0.203 120.839 120.570 0.111 0.000 2.400 57 I HA -0.163 4.006 4.170 -0.000 0.000 0.248 57 I C 2.323 178.573 176.117 0.222 0.000 1.109 57 I CA 0.610 61.993 61.300 0.139 0.000 1.425 57 I CB -1.436 36.644 38.000 0.134 0.000 1.094 57 I HN 0.367 nan 8.210 nan 0.000 0.425 58 W N 3.040 124.356 121.300 0.027 0.000 2.338 58 W HA -0.231 4.429 4.660 -0.000 0.000 0.304 58 W C 1.661 178.262 176.519 0.136 0.000 1.212 58 W CA 1.353 58.726 57.345 0.046 0.000 1.264 58 W CB -0.462 28.843 29.460 -0.260 0.000 1.142 58 W HN 0.200 nan 8.180 nan 0.000 0.512 59 N N 1.101 120.024 118.700 0.371 0.000 2.521 59 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 59 N C -0.051 175.548 175.510 0.149 0.000 1.146 59 N CA 0.593 53.808 53.050 0.275 0.000 0.893 59 N CB -0.194 38.430 38.487 0.228 0.000 0.975 59 N HN 0.353 nan 8.380 nan 0.000 0.451 60 E N 0.227 120.495 120.200 0.113 0.000 2.390 60 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 60 E C -0.150 176.448 176.600 -0.003 0.000 1.076 60 E CA 0.398 56.827 56.400 0.048 0.000 0.905 60 E CB 0.728 30.449 29.700 0.035 0.000 0.984 60 E HN -0.051 nan 8.360 nan 0.000 0.427 61 T N 1.142 115.676 114.554 -0.033 0.000 2.907 61 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 61 T C -0.363 174.249 174.700 -0.146 0.000 1.004 61 T CA -0.760 61.292 62.100 -0.081 0.000 1.063 61 T CB 1.052 69.887 68.868 -0.055 0.000 0.992 61 T HN 0.335 nan 8.240 nan 0.000 0.483 62 V N -0.365 119.402 119.914 -0.245 0.000 3.040 62 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 62 V C -1.205 174.704 176.094 -0.308 0.000 1.115 62 V CA -1.001 61.093 62.300 -0.343 0.000 0.998 62 V CB 2.414 33.831 31.823 -0.677 0.000 1.042 62 V HN 0.795 nan 8.190 nan 0.000 0.433 63 D N 2.211 122.458 120.400 -0.255 0.000 2.469 63 D HA 0.474 5.114 4.640 -0.000 0.000 0.251 63 D C 0.247 176.448 176.300 -0.164 0.000 1.173 63 D CA 0.240 54.131 54.000 -0.181 0.000 0.882 63 D CB 2.163 42.895 40.800 -0.115 0.000 1.129 63 D HN 1.030 nan 8.370 nan 0.000 0.549 64 T N -0.337 114.122 114.554 -0.159 0.000 3.204 64 T HA 0.400 4.750 4.350 -0.000 0.000 0.312 64 T C 1.394 176.061 174.700 -0.054 0.000 1.254 64 T CA -0.029 62.017 62.100 -0.090 0.000 0.913 64 T CB 0.342 69.182 68.868 -0.046 0.000 2.143 64 T HN 0.163 nan 8.240 nan 0.000 0.569 65 G N -0.597 108.186 108.800 -0.029 0.000 3.279 65 G HA2 0.462 4.422 3.960 -0.000 0.000 0.230 65 G HA3 0.462 4.422 3.960 -0.000 0.000 0.230 65 G C 0.659 175.544 174.900 -0.025 0.000 1.230 65 G CA 0.130 45.216 45.100 -0.023 0.000 0.891 65 G HN 1.076 nan 8.290 nan 0.000 0.518 66 A N -0.921 121.879 122.820 -0.034 0.000 2.661 66 A HA 0.667 4.987 4.320 -0.000 0.000 0.278 66 A C 0.923 178.483 177.584 -0.040 0.000 1.090 66 A CA 0.758 52.776 52.037 -0.032 0.000 0.969 66 A CB 0.083 19.067 19.000 -0.026 0.000 1.240 66 A HN 1.731 nan 8.150 nan 0.000 0.578 67 G N -0.307 108.462 108.800 -0.051 0.000 2.603 67 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 67 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 67 G C -3.437 171.418 174.900 -0.076 0.000 1.286 67 G CA -0.611 44.457 45.100 -0.054 0.000 0.871 67 G HN 0.138 nan 8.290 nan 0.000 0.568 68 P HA 0.401 nan 4.420 nan 0.000 0.271 68 P C -0.202 177.046 177.300 -0.086 0.000 1.216 68 P CA 0.297 63.345 63.100 -0.085 0.000 0.771 68 P CB 0.932 32.595 31.700 -0.061 0.000 0.864 69 Q N 1.984 121.712 119.800 -0.119 0.000 2.578 69 Q HA 0.555 4.895 4.340 -0.000 0.000 0.284 69 Q C -3.211 172.715 176.000 -0.123 0.000 0.960 69 Q CA -2.503 53.238 55.803 -0.103 0.000 0.809 69 Q CB 0.999 29.676 28.738 -0.102 0.000 1.462 69 Q HN 0.070 nan 8.270 nan 0.000 0.392 70 P HA 0.020 nan 4.420 nan 0.000 0.269 70 P C -0.172 177.049 177.300 -0.131 0.000 1.209 70 P CA -0.192 62.879 63.100 -0.048 0.000 0.776 70 P CB 0.688 32.411 31.700 0.039 0.000 0.876 71 R N 2.131 122.541 120.500 -0.151 0.000 2.081 71 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 71 R C -0.179 175.792 176.300 -0.548 0.000 1.131 71 R CA 1.331 57.271 56.100 -0.266 0.000 0.960 71 R CB -0.077 30.135 30.300 -0.147 0.000 0.856 71 R HN 0.402 nan 8.270 nan 0.000 0.436 72 F N -0.212 119.549 119.950 -0.315 0.000 2.499 72 F HA 0.473 5.000 4.527 -0.000 0.000 0.333 72 F C -0.428 175.435 175.800 0.104 0.000 1.138 72 F CA -0.948 56.855 58.000 -0.328 0.000 0.945 72 F CB 2.041 40.314 39.000 -1.210 0.000 1.181 72 F HN -0.038 nan 8.300 nan 0.000 0.435 73 A N 3.581 126.586 122.820 0.307 0.000 2.260 73 A HA 0.432 4.752 4.320 -0.000 0.000 0.314 73 A C -1.323 176.363 177.584 0.169 0.000 1.257 73 A CA -0.552 51.636 52.037 0.250 0.000 0.871 73 A CB 0.039 19.092 19.000 0.088 0.000 1.166 73 A HN 0.683 nan 8.150 nan 0.000 0.522 74 Y N 3.308 123.498 120.300 -0.183 0.000 2.526 74 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 74 Y C 0.926 176.632 175.900 -0.324 0.000 1.156 74 Y CA 1.002 58.663 58.100 -0.732 0.000 1.419 74 Y CB 1.088 39.141 38.460 -0.679 0.000 1.250 74 Y HN 0.723 nan 8.280 nan 0.000 0.540 75 V N 3.585 123.012 119.914 -0.812 0.000 3.166 75 V HA 0.736 4.856 4.120 -0.000 0.000 0.332 75 V C 0.563 176.225 176.094 -0.720 0.000 1.434 75 V CA 0.394 62.364 62.300 -0.550 0.000 1.121 75 V CB -0.332 31.372 31.823 -0.198 0.000 1.062 75 V HN 1.388 nan 8.190 nan 0.000 0.489 76 G N 1.285 109.224 108.800 -1.436 0.000 2.443 76 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.209 76 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.209 76 G C -0.020 174.391 174.900 -0.815 0.000 1.176 76 G CA 0.160 44.663 45.100 -0.996 0.000 1.074 76 G HN 0.464 nan 8.290 nan 0.000 0.577 77 H N -0.219 118.761 119.070 -0.150 0.000 2.755 77 H HA 0.423 4.979 4.556 -0.000 0.000 0.273 77 H C 0.935 176.246 175.328 -0.029 0.000 1.055 77 H CA 1.043 57.068 56.048 -0.038 0.000 1.191 77 H CB 0.578 30.346 29.762 0.010 0.000 1.536 77 H HN 0.868 nan 8.280 nan 0.000 0.529 78 V N -0.633 119.280 119.914 -0.003 0.000 3.001 78 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 78 V C 0.403 176.450 176.094 -0.079 0.000 1.099 78 V CA -0.919 61.372 62.300 -0.015 0.000 0.989 78 V CB 2.010 33.822 31.823 -0.018 0.000 1.040 78 V HN 0.166 nan 8.190 nan 0.000 0.434 79 T N 0.478 114.971 114.554 -0.103 0.000 2.943 79 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 79 T C -2.148 172.412 174.700 -0.234 0.000 1.015 79 T CA -1.344 60.608 62.100 -0.247 0.000 1.042 79 T CB 1.075 69.803 68.868 -0.232 0.000 1.055 79 T HN 0.946 nan 8.240 nan 0.000 0.500 80 P HA 0.357 nan 4.420 nan 0.000 0.274 80 P C -0.301 176.930 177.300 -0.116 0.000 1.237 80 P CA -0.321 62.671 63.100 -0.179 0.000 0.793 80 P CB 0.774 32.382 31.700 -0.154 0.000 0.977 81 E N 0.000 120.160 120.200 -0.067 0.000 2.725 81 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 81 E CA 0.000 56.374 56.400 -0.042 0.000 0.976 81 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440