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 2c7c_1_P DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.102 176.117 -0.026 0.000 1.063 3 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 3 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 4 R N 4.535 125.022 120.500 -0.022 0.000 2.205 4 R HA 0.763 5.103 4.340 -0.000 0.000 0.342 4 R C -2.400 173.883 176.300 -0.027 0.000 1.058 4 R CA -1.657 54.431 56.100 -0.019 0.000 0.904 4 R CB 0.627 30.921 30.300 -0.011 0.000 1.089 4 R HN 0.356 nan 8.270 nan 0.000 0.471 5 P HA 0.025 nan 4.420 nan 0.000 0.276 5 P C -0.576 176.695 177.300 -0.050 0.000 1.230 5 P CA -0.430 62.639 63.100 -0.053 0.000 0.776 5 P CB 0.850 32.514 31.700 -0.060 0.000 0.888 6 L N 5.733 126.901 121.223 -0.092 0.000 2.480 6 L HA 0.151 4.491 4.340 -0.000 0.000 0.243 6 L C -0.028 176.663 176.870 -0.298 0.000 1.315 6 L CA 0.336 55.107 54.840 -0.115 0.000 1.231 6 L CB -2.603 39.381 42.059 -0.124 0.000 1.444 6 L HN 0.817 nan 8.230 nan 0.000 0.409 7 H N 0.015 119.072 119.070 -0.022 0.000 4.271 7 H HA -0.205 4.351 4.556 -0.000 0.000 0.260 7 H C 0.742 176.056 175.328 -0.023 0.000 0.594 7 H CA 0.537 56.573 56.048 -0.020 0.000 0.722 7 H CB -1.016 28.737 29.762 -0.015 0.000 1.129 7 H HN 0.681 nan 8.280 nan 0.000 0.302 8 D N 0.017 120.478 120.400 0.103 0.000 2.975 8 D HA -0.329 4.310 4.640 -0.000 0.000 0.168 8 D C 0.124 176.412 176.300 -0.021 0.000 1.704 8 D CA 2.232 56.254 54.000 0.036 0.000 1.953 8 D CB -0.350 40.477 40.800 0.044 0.000 1.364 8 D HN 0.901 nan 8.370 nan 0.000 0.409 9 R N 0.770 121.233 120.500 -0.061 0.000 2.641 9 R HA 0.542 4.882 4.340 -0.000 0.000 0.269 9 R C 0.245 176.508 176.300 -0.063 0.000 1.074 9 R CA -0.268 55.785 56.100 -0.077 0.000 1.133 9 R CB 1.015 31.251 30.300 -0.107 0.000 1.029 9 R HN 0.071 nan 8.270 nan 0.000 0.488 10 V N 2.314 122.182 119.914 -0.078 0.000 3.007 10 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 10 V C -0.076 175.954 176.094 -0.106 0.000 1.120 10 V CA -0.913 61.340 62.300 -0.078 0.000 0.980 10 V CB 2.423 34.201 31.823 -0.074 0.000 1.033 10 V HN 0.636 nan 8.190 nan 0.000 0.429 11 I N 3.789 124.301 120.570 -0.096 0.000 2.466 11 I HA 0.734 4.904 4.170 -0.000 0.000 0.289 11 I C -0.694 175.358 176.117 -0.107 0.000 1.026 11 I CA -0.865 60.371 61.300 -0.106 0.000 1.078 11 I CB 2.010 39.965 38.000 -0.076 0.000 1.249 11 I HN 0.541 nan 8.210 nan 0.000 0.429 12 V N 3.239 123.069 119.914 -0.140 0.000 3.130 12 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 12 V C -0.907 175.131 176.094 -0.093 0.000 1.158 12 V CA -1.017 61.209 62.300 -0.123 0.000 1.029 12 V CB 2.165 33.877 31.823 -0.184 0.000 1.057 12 V HN 0.798 nan 8.190 nan 0.000 0.436 13 K N 2.095 122.468 120.400 -0.044 0.000 2.201 13 K HA 0.553 4.873 4.320 -0.000 0.000 0.278 13 K C -0.134 176.484 176.600 0.029 0.000 1.027 13 K CA -0.665 55.616 56.287 -0.011 0.000 0.909 13 K CB 1.776 34.277 32.500 0.003 0.000 1.062 13 K HN 0.808 nan 8.250 nan 0.000 0.465 14 R N 2.496 123.031 120.500 0.059 0.000 2.543 14 R HA 0.061 4.401 4.340 -0.000 0.000 0.277 14 R C -0.428 175.934 176.300 0.104 0.000 1.074 14 R CA 0.115 56.305 56.100 0.149 0.000 1.076 14 R CB 0.656 31.055 30.300 0.164 0.000 0.993 14 R HN 0.671 nan 8.270 nan 0.000 0.459 15 K N 1.660 122.126 120.400 0.111 0.000 2.526 15 K HA 0.155 4.475 4.320 -0.000 0.000 0.256 15 K C -0.510 176.116 176.600 0.044 0.000 1.035 15 K CA -0.891 55.434 56.287 0.063 0.000 1.011 15 K CB 0.407 32.940 32.500 0.056 0.000 1.343 15 K HN 0.491 nan 8.250 nan 0.000 0.510 16 E N 1.507 121.723 120.200 0.026 0.000 2.868 16 E HA -0.062 4.288 4.350 -0.000 0.000 0.246 16 E C -0.413 176.194 176.600 0.011 0.000 0.962 16 E CA 0.307 56.717 56.400 0.016 0.000 0.955 16 E CB -0.364 29.342 29.700 0.010 0.000 0.903 16 E HN 0.182 nan 8.360 nan 0.000 0.524 17 V N 4.417 124.339 119.914 0.014 0.000 2.529 17 V HA -0.088 4.032 4.120 -0.000 0.000 0.292 17 V C 1.002 177.097 176.094 0.001 0.000 1.028 17 V CA 0.267 62.573 62.300 0.010 0.000 1.074 17 V CB -0.392 31.440 31.823 0.015 0.000 0.958 17 V HN 0.764 nan 8.190 nan 0.000 0.481 18 E N 2.209 122.406 120.200 -0.006 0.000 2.183 18 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 18 E C 0.227 176.822 176.600 -0.009 0.000 1.364 18 E CA 0.423 56.816 56.400 -0.010 0.000 0.700 18 E CB -1.073 28.623 29.700 -0.007 0.000 1.106 18 E HN 0.883 nan 8.360 nan 0.000 0.347 19 T N 1.502 116.049 114.554 -0.011 0.000 2.642 19 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 19 T C 1.171 175.867 174.700 -0.006 0.000 1.022 19 T CA 0.401 62.497 62.100 -0.007 0.000 1.266 19 T CB 0.230 69.093 68.868 -0.010 0.000 0.987 19 T HN 0.205 nan 8.240 nan 0.000 0.518 20 K N 1.653 122.050 120.400 -0.004 0.000 2.442 20 K HA -0.040 4.280 4.320 -0.000 0.000 0.198 20 K C 2.161 178.759 176.600 -0.003 0.000 1.042 20 K CA 0.606 56.891 56.287 -0.003 0.000 0.958 20 K CB 0.155 32.654 32.500 -0.001 0.000 0.766 20 K HN 0.631 nan 8.250 nan 0.000 0.474 21 S N -0.828 114.870 115.700 -0.003 0.000 2.577 21 S HA 0.230 4.700 4.470 -0.000 0.000 0.219 21 S C 1.651 176.248 174.600 -0.004 0.000 0.962 21 S CA 0.065 58.263 58.200 -0.003 0.000 0.921 21 S CB 0.463 63.662 63.200 -0.002 0.000 0.789 21 S HN 0.184 nan 8.310 nan 0.000 0.497 22 A N 1.286 124.102 122.820 -0.007 0.000 2.239 22 A HA 0.456 4.776 4.320 -0.000 0.000 0.209 22 A C 1.674 179.253 177.584 -0.008 0.000 1.171 22 A CA 0.715 52.747 52.037 -0.009 0.000 0.768 22 A CB -0.974 18.018 19.000 -0.012 0.000 0.790 22 A HN 0.592 nan 8.150 nan 0.000 0.478 23 G N -0.949 107.847 108.800 -0.006 0.000 2.535 23 G HA2 0.427 4.387 3.960 -0.000 0.000 0.210 23 G HA3 0.427 4.387 3.960 -0.000 0.000 0.210 23 G C 0.821 175.719 174.900 -0.004 0.000 1.593 23 G CA 0.944 46.041 45.100 -0.005 0.000 0.948 23 G HN 1.011 nan 8.290 nan 0.000 0.476 24 G N -1.036 107.762 108.800 -0.003 0.000 3.262 24 G HA2 0.178 4.138 3.960 -0.000 0.000 0.148 24 G HA3 0.178 4.138 3.960 -0.000 0.000 0.148 24 G C 1.088 175.987 174.900 -0.002 0.000 1.197 24 G CA 0.248 45.346 45.100 -0.003 0.000 1.469 24 G HN 0.241 nan 8.290 nan 0.000 0.717 25 I N 1.250 121.819 120.570 -0.002 0.000 2.252 25 I HA 0.026 4.196 4.170 -0.000 0.000 0.245 25 I C 0.858 176.974 176.117 -0.002 0.000 1.102 25 I CA 0.678 61.977 61.300 -0.001 0.000 1.385 25 I CB -0.136 37.863 38.000 -0.001 0.000 1.064 25 I HN -0.089 nan 8.210 nan 0.000 0.414 26 V N 3.027 122.940 119.914 -0.002 0.000 2.555 26 V HA 0.058 4.178 4.120 -0.000 0.000 0.286 26 V C 0.152 176.245 176.094 -0.002 0.000 1.044 26 V CA -0.337 61.962 62.300 -0.002 0.000 1.026 26 V CB 1.392 33.214 31.823 -0.002 0.000 0.981 26 V HN 0.157 nan 8.190 nan 0.000 0.480 27 L N 4.778 126.000 121.223 -0.002 0.000 2.367 27 L HA 0.398 4.738 4.340 -0.000 0.000 0.275 27 L C 0.534 177.403 176.870 -0.003 0.000 1.129 27 L CA 0.415 55.254 54.840 -0.002 0.000 0.839 27 L CB 1.405 43.464 42.059 -0.001 0.000 1.133 27 L HN 0.782 nan 8.230 nan 0.000 0.453 28 T N 3.437 117.989 114.554 -0.003 0.000 2.909 28 T HA 0.603 4.953 4.350 -0.000 0.000 0.286 28 T C 0.387 175.085 174.700 -0.004 0.000 1.002 28 T CA 0.027 62.125 62.100 -0.004 0.000 1.074 28 T CB 1.048 69.912 68.868 -0.006 0.000 0.984 28 T HN 0.838 nan 8.240 nan 0.000 0.495 29 G N 1.716 110.513 108.800 -0.004 0.000 2.531 29 G HA2 0.499 4.459 3.960 -0.000 0.000 0.281 29 G HA3 0.499 4.459 3.960 -0.000 0.000 0.281 29 G C -0.564 174.334 174.900 -0.003 0.000 1.382 29 G CA -0.528 44.570 45.100 -0.003 0.000 1.045 29 G HN 0.731 nan 8.290 nan 0.000 0.533 30 S N -1.508 114.191 115.700 -0.002 0.000 2.509 30 S HA 0.566 5.036 4.470 -0.000 0.000 0.297 30 S C 0.510 175.109 174.600 -0.002 0.000 1.118 30 S CA 0.167 58.366 58.200 -0.002 0.000 1.074 30 S CB 1.616 64.816 63.200 -0.000 0.000 1.038 30 S HN 1.082 nan 8.310 nan 0.000 0.498 31 A N 1.950 124.768 122.820 -0.003 0.000 2.661 31 A HA 0.684 5.004 4.320 -0.000 0.000 0.278 31 A C 0.678 178.262 177.584 -0.001 0.000 1.090 31 A CA 0.348 52.383 52.037 -0.002 0.000 0.969 31 A CB -0.321 18.676 19.000 -0.004 0.000 1.240 31 A HN 1.841 nan 8.150 nan 0.000 0.578 32 A N -1.592 121.228 122.820 -0.000 0.000 3.095 32 A HA 0.155 4.475 4.320 -0.000 0.000 0.248 32 A C 1.072 178.657 177.584 0.002 0.000 1.369 32 A CA 1.161 53.200 52.037 0.002 0.000 0.843 32 A CB -2.228 16.774 19.000 0.003 0.000 1.064 32 A HN 2.215 nan 8.150 nan 0.000 0.636 33 A N -0.836 121.982 122.820 -0.002 0.000 2.495 33 A HA 0.788 5.108 4.320 -0.000 0.000 0.260 33 A C 0.967 178.550 177.584 -0.002 0.000 1.608 33 A CA 1.413 53.447 52.037 -0.005 0.000 0.834 33 A CB 0.173 19.164 19.000 -0.014 0.000 1.526 33 A HN 1.182 nan 8.150 nan 0.000 0.578 34 K N -3.084 117.310 120.400 -0.010 0.000 2.367 34 K HA 0.570 4.890 4.320 -0.000 0.000 0.314 34 K C -1.023 175.564 176.600 -0.021 0.000 0.977 34 K CA 0.361 56.647 56.287 -0.002 0.000 0.829 34 K CB 0.930 33.442 32.500 0.020 0.000 3.516 34 K HN 0.656 nan 8.250 nan 0.000 1.221 35 S N -0.211 115.465 115.700 -0.041 0.000 2.599 35 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 35 S C -0.231 174.211 174.600 -0.264 0.000 1.135 35 S CA -0.054 58.092 58.200 -0.090 0.000 1.027 35 S CB 0.747 63.934 63.200 -0.022 0.000 1.129 35 S HN 0.557 nan 8.310 nan 0.000 0.458 36 T N 1.450 115.764 114.554 -0.399 0.000 3.035 36 T HA 0.108 4.458 4.350 -0.000 0.000 0.268 36 T C 0.680 174.969 174.700 -0.686 0.000 1.109 36 T CA 0.585 62.226 62.100 -0.765 0.000 1.119 36 T CB -0.137 68.476 68.868 -0.426 0.000 0.900 36 T HN 0.356 nan 8.240 nan 0.000 0.503 37 R N 1.320 121.667 120.500 -0.256 0.000 2.265 37 R HA 0.696 5.036 4.340 -0.000 0.000 0.314 37 R C 0.634 177.038 176.300 0.173 0.000 1.053 37 R CA 0.157 56.238 56.100 -0.031 0.000 0.931 37 R CB 1.284 31.575 30.300 -0.015 0.000 1.024 37 R HN 0.434 nan 8.270 nan 0.000 0.457 38 G N 0.447 109.423 108.800 0.294 0.000 3.105 38 G HA2 0.583 4.543 3.960 -0.000 0.000 0.277 38 G HA3 0.583 4.543 3.960 -0.000 0.000 0.277 38 G C -1.381 173.598 174.900 0.133 0.000 1.375 38 G CA -0.414 44.860 45.100 0.290 0.000 0.962 38 G HN 0.459 nan 8.290 nan 0.000 0.541 39 E N -0.572 119.671 120.200 0.072 0.000 2.307 39 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 39 E C -1.197 175.406 176.600 0.004 0.000 0.900 39 E CA -0.570 55.851 56.400 0.036 0.000 0.790 39 E CB 2.385 32.103 29.700 0.031 0.000 1.261 39 E HN 0.286 nan 8.360 nan 0.000 0.405 40 V N 6.234 126.147 119.914 -0.003 0.000 2.572 40 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 40 V C 1.211 177.292 176.094 -0.022 0.000 1.039 40 V CA 0.424 62.710 62.300 -0.024 0.000 1.055 40 V CB 0.881 32.693 31.823 -0.019 0.000 0.969 40 V HN 0.791 nan 8.190 nan 0.000 0.482 41 L N 3.735 124.938 121.223 -0.033 0.000 2.316 41 L HA 0.532 4.872 4.340 -0.000 0.000 0.207 41 L C 0.844 177.698 176.870 -0.027 0.000 1.070 41 L CA 0.856 55.679 54.840 -0.027 0.000 0.820 41 L CB 0.109 42.148 42.059 -0.033 0.000 0.992 41 L HN 0.762 nan 8.230 nan 0.000 0.466 42 A N -0.579 122.221 122.820 -0.034 0.000 2.605 42 A HA 0.667 4.986 4.320 -0.000 0.000 0.294 42 A C -1.435 176.129 177.584 -0.033 0.000 1.062 42 A CA -0.390 51.629 52.037 -0.029 0.000 0.682 42 A CB 1.584 20.567 19.000 -0.028 0.000 1.278 42 A HN -0.205 nan 8.150 nan 0.000 0.410 43 V N 0.861 120.761 119.914 -0.023 0.000 2.769 43 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 43 V C 1.070 177.156 176.094 -0.013 0.000 1.061 43 V CA 0.025 62.312 62.300 -0.021 0.000 0.931 43 V CB 1.911 33.726 31.823 -0.013 0.000 1.010 43 V HN 1.433 nan 8.190 nan 0.000 0.433 44 G N 1.243 110.037 108.800 -0.009 0.000 2.621 44 G HA2 0.162 4.122 3.960 -0.000 0.000 0.271 44 G HA3 0.162 4.122 3.960 -0.000 0.000 0.271 44 G C 0.582 175.496 174.900 0.024 0.000 1.236 44 G CA -0.434 44.670 45.100 0.007 0.000 0.958 44 G HN 0.695 nan 8.290 nan 0.000 0.512 45 N N 0.211 118.940 118.700 0.049 0.000 2.585 45 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 45 N C 1.287 176.815 175.510 0.030 0.000 1.102 45 N CA 1.169 54.244 53.050 0.042 0.000 0.920 45 N CB -0.050 38.474 38.487 0.062 0.000 0.963 45 N HN 1.100 nan 8.380 nan 0.000 0.447 46 G N 0.008 108.831 108.800 0.037 0.000 2.447 46 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 46 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 46 G C -1.067 173.860 174.900 0.046 0.000 1.261 46 G CA -0.691 44.425 45.100 0.027 0.000 1.000 46 G HN 0.351 nan 8.290 nan 0.000 0.515 47 R N -0.207 120.307 120.500 0.024 0.000 2.439 47 R HA 0.666 5.006 4.340 -0.000 0.000 0.310 47 R C 1.113 177.404 176.300 -0.014 0.000 0.955 47 R CA -0.827 55.290 56.100 0.029 0.000 0.853 47 R CB 0.727 31.044 30.300 0.029 0.000 1.171 47 R HN 0.477 nan 8.270 nan 0.000 0.449 48 I N 3.785 124.322 120.570 -0.055 0.000 2.277 48 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 48 I C 0.740 176.824 176.117 -0.054 0.000 1.094 48 I CA 0.392 61.632 61.300 -0.100 0.000 1.393 48 I CB -0.013 37.856 38.000 -0.219 0.000 1.078 48 I HN 0.459 nan 8.210 nan 0.000 0.417 49 L N 1.691 122.895 121.223 -0.031 0.000 2.529 49 L HA -0.102 4.238 4.340 -0.000 0.000 0.287 49 L C 0.833 177.694 176.870 -0.014 0.000 1.241 49 L CA 0.415 55.244 54.840 -0.019 0.000 0.857 49 L CB -0.034 42.025 42.059 -0.001 0.000 1.113 49 L HN 0.302 nan 8.230 nan 0.000 0.504 50 E N 1.696 121.888 120.200 -0.013 0.000 3.293 50 E HA -0.234 4.116 4.350 -0.000 0.000 0.316 50 E C 0.544 177.136 176.600 -0.015 0.000 0.881 50 E CA 0.800 57.193 56.400 -0.011 0.000 1.096 50 E CB -1.470 28.226 29.700 -0.007 0.000 1.543 50 E HN 0.863 nan 8.360 nan 0.000 0.406 51 N N -2.296 116.392 118.700 -0.021 0.000 2.887 51 N HA -0.216 4.524 4.740 -0.000 0.000 0.219 51 N C 0.409 175.904 175.510 -0.024 0.000 0.855 51 N CA 1.975 55.012 53.050 -0.023 0.000 1.164 51 N CB -1.089 37.388 38.487 -0.017 0.000 0.969 51 N HN 0.538 nan 8.380 nan 0.000 0.610 52 G N 0.062 108.850 108.800 -0.020 0.000 2.372 52 G HA2 0.359 4.319 3.960 -0.000 0.000 0.286 52 G HA3 0.359 4.319 3.960 -0.000 0.000 0.286 52 G C 0.636 175.522 174.900 -0.023 0.000 1.153 52 G CA 0.508 45.597 45.100 -0.018 0.000 0.985 52 G HN 0.450 nan 8.290 nan 0.000 0.429 53 E N 0.771 120.956 120.200 -0.025 0.000 3.493 53 E HA -0.331 4.018 4.350 -0.000 0.000 0.457 53 E C 0.681 177.257 176.600 -0.040 0.000 1.465 53 E CA 2.546 58.928 56.400 -0.030 0.000 1.285 53 E CB -0.652 29.034 29.700 -0.023 0.000 1.224 53 E HN 0.605 nan 8.360 nan 0.000 0.364 54 V N 0.211 120.106 119.914 -0.032 0.000 2.882 54 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 54 V C -0.854 175.229 176.094 -0.018 0.000 1.273 54 V CA -1.075 61.205 62.300 -0.033 0.000 0.949 54 V CB 2.029 33.830 31.823 -0.036 0.000 1.071 54 V HN 0.403 nan 8.190 nan 0.000 0.432 55 K N 3.637 124.030 120.400 -0.013 0.000 2.123 55 K HA 0.701 5.020 4.320 -0.000 0.000 0.259 55 K C -2.866 173.734 176.600 -0.000 0.000 0.960 55 K CA -1.687 54.596 56.287 -0.006 0.000 0.872 55 K CB 2.336 34.834 32.500 -0.004 0.000 1.079 55 K HN 0.393 nan 8.250 nan 0.000 0.440 56 P HA 0.256 nan 4.420 nan 0.000 0.275 56 P C -0.465 176.839 177.300 0.006 0.000 1.266 56 P CA -0.548 62.554 63.100 0.003 0.000 0.793 56 P CB 0.700 32.401 31.700 0.002 0.000 1.074 57 L N 0.262 121.489 121.223 0.007 0.000 2.331 57 L HA 0.308 4.647 4.340 -0.000 0.000 0.275 57 L C 1.217 178.090 176.870 0.006 0.000 1.022 57 L CA -0.315 54.529 54.840 0.007 0.000 0.812 57 L CB 1.052 43.115 42.059 0.006 0.000 1.257 57 L HN 0.289 nan 8.230 nan 0.000 0.435 58 D N 0.246 120.650 120.400 0.007 0.000 2.348 58 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 58 D C 0.520 176.824 176.300 0.008 0.000 0.998 58 D CA 0.125 54.129 54.000 0.008 0.000 0.873 58 D CB 0.511 41.316 40.800 0.009 0.000 0.925 58 D HN 0.275 nan 8.370 nan 0.000 0.524 59 V N -0.710 119.208 119.914 0.007 0.000 3.264 59 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 59 V C -0.120 175.976 176.094 0.002 0.000 1.086 59 V CA -0.616 61.687 62.300 0.006 0.000 1.090 59 V CB 1.163 32.987 31.823 0.003 0.000 1.112 59 V HN 0.184 nan 8.190 nan 0.000 0.472 60 K N 0.421 120.822 120.400 0.001 0.000 2.556 60 K HA 0.690 5.009 4.320 -0.000 0.000 0.274 60 K C -1.617 174.981 176.600 -0.003 0.000 0.966 60 K CA -1.004 55.283 56.287 -0.000 0.000 0.865 60 K CB 1.977 34.478 32.500 0.002 0.000 1.444 60 K HN 0.450 nan 8.250 nan 0.000 0.433 61 V N 1.760 121.671 119.914 -0.004 0.000 2.529 61 V HA 0.289 4.409 4.120 -0.000 0.000 0.292 61 V C 1.337 177.429 176.094 -0.003 0.000 1.028 61 V CA 1.638 63.934 62.300 -0.006 0.000 1.074 61 V CB -0.032 31.786 31.823 -0.007 0.000 0.958 61 V HN 1.140 nan 8.190 nan 0.000 0.481 62 G N 4.101 112.899 108.800 -0.003 0.000 2.213 62 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 62 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 62 G C -0.070 174.833 174.900 0.006 0.000 0.991 62 G CA 0.054 45.155 45.100 0.001 0.000 0.629 62 G HN 0.690 nan 8.290 nan 0.000 0.517 63 D N -0.074 120.330 120.400 0.008 0.000 2.362 63 D HA 0.500 5.140 4.640 -0.000 0.000 0.242 63 D C 1.513 177.827 176.300 0.023 0.000 1.132 63 D CA -0.029 53.980 54.000 0.014 0.000 0.907 63 D CB 0.561 41.370 40.800 0.014 0.000 1.195 63 D HN 0.242 nan 8.370 nan 0.000 0.429 64 I N 2.083 122.671 120.570 0.029 0.000 3.837 64 I HA 0.072 4.242 4.170 -0.000 0.000 0.332 64 I C 0.301 176.454 176.117 0.059 0.000 1.484 64 I CA -0.492 60.832 61.300 0.040 0.000 1.223 64 I CB -0.704 37.314 38.000 0.030 0.000 1.257 64 I HN 0.153 nan 8.210 nan 0.000 0.421 65 V N -0.163 119.795 119.914 0.073 0.000 3.332 65 V HA 0.159 4.279 4.120 -0.000 0.000 0.305 65 V C 0.131 176.321 176.094 0.160 0.000 1.114 65 V CA 0.026 62.386 62.300 0.099 0.000 1.194 65 V CB 0.840 32.719 31.823 0.094 0.000 1.027 65 V HN 0.230 nan 8.190 nan 0.000 0.492 66 I N 3.876 124.529 120.570 0.138 0.000 2.474 66 I HA 0.692 4.862 4.170 -0.000 0.000 0.294 66 I C -0.403 175.802 176.117 0.148 0.000 1.005 66 I CA -0.382 60.973 61.300 0.091 0.000 1.113 66 I CB 1.628 39.627 38.000 -0.000 0.000 1.289 66 I HN 0.895 nan 8.210 nan 0.000 0.436 67 F N 2.629 122.579 119.950 -0.001 0.000 2.643 67 F HA 0.467 4.994 4.527 -0.000 0.000 0.314 67 F C -0.577 175.223 175.800 0.000 0.000 1.096 67 F CA -1.296 56.703 58.000 -0.002 0.000 0.953 67 F CB 1.227 40.223 39.000 -0.006 0.000 1.345 67 F HN 0.353 nan 8.300 nan 0.000 0.468 68 N N 1.628 120.391 118.700 0.106 0.000 2.421 68 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 68 N C -0.675 174.921 175.510 0.143 0.000 1.173 68 N CA -0.175 52.900 53.050 0.042 0.000 0.960 68 N CB -0.011 38.519 38.487 0.072 0.000 1.273 68 N HN 0.687 nan 8.380 nan 0.000 0.497 69 D N 3.282 123.661 120.400 -0.035 0.000 2.540 69 D HA 0.169 4.809 4.640 -0.000 0.000 0.237 69 D C 0.000 176.371 176.300 0.119 0.000 1.181 69 D CA 0.291 54.361 54.000 0.118 0.000 1.119 69 D CB -0.368 40.390 40.800 -0.070 0.000 1.119 69 D HN 0.673 nan 8.370 nan 0.000 0.498 70 G N 0.986 109.878 108.800 0.153 0.000 2.870 70 G HA2 0.050 4.010 3.960 -0.000 0.000 0.299 70 G HA3 0.050 4.010 3.960 -0.000 0.000 0.299 70 G C -0.148 174.838 174.900 0.144 0.000 1.324 70 G CA -0.621 44.560 45.100 0.134 0.000 0.808 70 G HN 0.226 nan 8.290 nan 0.000 0.535 71 Y N 1.126 121.450 120.300 0.041 0.000 2.574 71 Y HA 0.057 4.607 4.550 -0.000 0.000 0.294 71 Y C 2.248 178.162 175.900 0.023 0.000 1.142 71 Y CA 1.816 59.933 58.100 0.028 0.000 1.314 71 Y CB -0.217 38.254 38.460 0.019 0.000 0.991 71 Y HN 0.459 nan 8.280 nan 0.000 0.555 72 G N 0.003 108.711 108.800 -0.153 0.000 2.434 72 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 72 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 72 G C 0.379 175.160 174.900 -0.198 0.000 1.202 72 G CA 0.674 45.655 45.100 -0.198 0.000 0.788 72 G HN 0.108 nan 8.290 nan 0.000 0.539 73 V N 2.683 122.538 119.914 -0.099 0.000 2.621 73 V HA 0.039 4.159 4.120 -0.000 0.000 0.300 73 V C 0.198 176.223 176.094 -0.115 0.000 1.031 73 V CA 0.302 62.545 62.300 -0.095 0.000 1.210 73 V CB -0.056 31.768 31.823 0.002 0.000 0.864 73 V HN 0.218 nan 8.190 nan 0.000 0.477 74 K N 3.172 123.494 120.400 -0.129 0.000 2.210 74 K HA 0.743 5.063 4.320 -0.000 0.000 0.236 74 K C -0.019 176.541 176.600 -0.066 0.000 1.016 74 K CA -0.579 55.650 56.287 -0.097 0.000 0.913 74 K CB 1.750 34.184 32.500 -0.110 0.000 1.141 74 K HN 0.611 nan 8.250 nan 0.000 0.462 75 S N -0.350 115.327 115.700 -0.038 0.000 2.632 75 S HA 0.597 5.067 4.470 -0.000 0.000 0.289 75 S C -1.368 173.216 174.600 -0.026 0.000 1.115 75 S CA -0.510 57.672 58.200 -0.030 0.000 0.889 75 S CB 1.340 64.537 63.200 -0.006 0.000 1.116 75 S HN 0.483 nan 8.310 nan 0.000 0.486 76 E N 0.486 120.672 120.200 -0.024 0.000 2.422 76 E HA 0.348 4.698 4.350 -0.000 0.000 0.280 76 E C -1.905 174.685 176.600 -0.017 0.000 1.091 76 E CA -0.516 55.871 56.400 -0.021 0.000 0.849 76 E CB 1.765 31.447 29.700 -0.030 0.000 1.353 76 E HN 0.373 nan 8.360 nan 0.000 0.449 77 K N 1.572 121.963 120.400 -0.014 0.000 2.679 77 K HA 0.407 4.727 4.320 -0.000 0.000 0.188 77 K C -0.993 175.601 176.600 -0.010 0.000 1.055 77 K CA -0.291 55.990 56.287 -0.009 0.000 1.006 77 K CB -0.083 32.413 32.500 -0.005 0.000 1.317 77 K HN 0.225 nan 8.250 nan 0.000 0.584 78 I N 2.436 122.999 120.570 -0.012 0.000 2.365 78 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 78 I C 0.256 176.368 176.117 -0.008 0.000 1.004 78 I CA 0.267 61.561 61.300 -0.011 0.000 1.311 78 I CB 1.333 39.325 38.000 -0.014 0.000 1.401 78 I HN 0.577 nan 8.210 nan 0.000 0.491 79 D N 4.176 124.572 120.400 -0.006 0.000 3.070 79 D HA -0.285 4.355 4.640 -0.000 0.000 0.220 79 D C 0.598 176.897 176.300 -0.002 0.000 1.176 79 D CA 1.128 55.126 54.000 -0.004 0.000 0.924 79 D CB -1.089 39.709 40.800 -0.004 0.000 1.124 79 D HN 0.787 nan 8.370 nan 0.000 0.411 80 N N -0.319 118.380 118.700 -0.002 0.000 2.741 80 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 80 N C -0.341 175.169 175.510 0.000 0.000 1.115 80 N CA 1.415 54.465 53.050 -0.001 0.000 0.724 80 N CB -0.412 38.075 38.487 0.000 0.000 1.090 80 N HN 0.462 nan 8.380 nan 0.000 0.558 81 E N 0.507 120.706 120.200 -0.001 0.000 2.376 81 E HA 0.231 4.581 4.350 -0.000 0.000 0.254 81 E C 0.218 176.818 176.600 -0.001 0.000 1.213 81 E CA -0.021 56.379 56.400 -0.000 0.000 0.945 81 E CB 0.358 30.057 29.700 -0.003 0.000 1.057 81 E HN 0.067 nan 8.360 nan 0.000 0.479 82 E N 0.990 121.191 120.200 0.002 0.000 2.044 82 E HA 0.163 4.513 4.350 -0.000 0.000 0.282 82 E C -0.877 175.716 176.600 -0.011 0.000 1.031 82 E CA -0.345 56.056 56.400 0.000 0.000 0.824 82 E CB 0.730 30.437 29.700 0.012 0.000 1.076 82 E HN 0.291 nan 8.360 nan 0.000 0.395 83 V N 1.883 121.784 119.914 -0.022 0.000 2.348 83 V HA 0.332 4.452 4.120 -0.000 0.000 0.270 83 V C -0.025 176.034 176.094 -0.059 0.000 1.037 83 V CA -0.979 61.298 62.300 -0.039 0.000 0.872 83 V CB 0.523 32.324 31.823 -0.037 0.000 1.002 83 V HN 0.306 nan 8.190 nan 0.000 0.464 84 L N 6.586 127.755 121.223 -0.089 0.000 2.331 84 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 84 L C 0.168 176.945 176.870 -0.156 0.000 1.106 84 L CA 0.255 55.015 54.840 -0.134 0.000 0.824 84 L CB 0.962 42.889 42.059 -0.220 0.000 1.142 84 L HN 0.613 nan 8.230 nan 0.000 0.443 85 I N 5.431 125.916 120.570 -0.141 0.000 2.464 85 I HA 0.298 4.468 4.170 -0.000 0.000 0.277 85 I C -0.028 176.000 176.117 -0.150 0.000 1.040 85 I CA -0.356 60.864 61.300 -0.133 0.000 1.153 85 I CB 0.600 38.539 38.000 -0.101 0.000 1.274 85 I HN 0.577 nan 8.210 nan 0.000 0.469 86 M N 3.011 122.508 119.600 -0.172 0.000 2.753 86 M HA 0.614 5.093 4.480 -0.000 0.000 0.299 86 M C 0.157 176.385 176.300 -0.119 0.000 1.219 86 M CA -0.493 54.713 55.300 -0.157 0.000 0.900 86 M CB 1.420 33.898 32.600 -0.202 0.000 1.628 86 M HN 0.406 nan 8.290 nan 0.000 0.502 87 S N -0.549 115.096 115.700 -0.092 0.000 2.614 87 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 87 S C 0.815 175.386 174.600 -0.047 0.000 1.303 87 S CA -0.054 58.108 58.200 -0.063 0.000 1.000 87 S CB 1.129 64.302 63.200 -0.045 0.000 0.935 87 S HN 0.860 nan 8.310 nan 0.000 0.551 88 E N 1.025 121.208 120.200 -0.029 0.000 2.160 88 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 88 E C 1.518 178.122 176.600 0.005 0.000 0.991 88 E CA 1.400 57.794 56.400 -0.012 0.000 0.810 88 E CB -0.342 29.357 29.700 -0.003 0.000 0.742 88 E HN 0.771 nan 8.360 nan 0.000 0.466 89 S N 0.937 116.639 115.700 0.005 0.000 2.474 89 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 89 S C 0.986 175.604 174.600 0.029 0.000 0.997 89 S CA 1.206 59.415 58.200 0.016 0.000 0.949 89 S CB -0.156 63.050 63.200 0.011 0.000 0.766 89 S HN 0.346 nan 8.310 nan 0.000 0.517 90 D N 1.003 121.422 120.400 0.032 0.000 2.277 90 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 90 D C 0.223 176.602 176.300 0.131 0.000 0.962 90 D CA 0.548 54.594 54.000 0.077 0.000 0.865 90 D CB -0.031 40.810 40.800 0.068 0.000 0.939 90 D HN 0.377 nan 8.370 nan 0.000 0.510 91 I N 1.453 122.083 120.570 0.100 0.000 2.371 91 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 91 I C 0.897 177.068 176.117 0.090 0.000 1.028 91 I CA -0.198 61.179 61.300 0.129 0.000 1.345 91 I CB 1.448 39.495 38.000 0.079 0.000 1.407 91 I HN -0.039 nan 8.210 nan 0.000 0.501 92 L N 5.898 127.176 121.223 0.092 0.000 2.286 92 L HA 0.437 4.777 4.340 -0.000 0.000 0.203 92 L C 0.800 177.693 176.870 0.038 0.000 1.068 92 L CA 0.315 55.185 54.840 0.051 0.000 0.811 92 L CB -0.004 42.074 42.059 0.031 0.000 0.989 92 L HN 0.768 nan 8.230 nan 0.000 0.467 93 A N -0.571 122.275 122.820 0.044 0.000 2.586 93 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 93 A C -1.048 176.558 177.584 0.038 0.000 1.062 93 A CA -0.657 51.399 52.037 0.032 0.000 0.666 93 A CB 0.903 19.915 19.000 0.019 0.000 1.281 93 A HN 0.024 nan 8.150 nan 0.000 0.421 94 I N -0.771 119.816 120.570 0.029 0.000 3.775 94 I HA 1.000 5.170 4.170 -0.000 0.000 0.272 94 I C 0.461 176.588 176.117 0.017 0.000 1.292 94 I CA -0.704 60.612 61.300 0.026 0.000 1.050 94 I CB 1.124 39.139 38.000 0.024 0.000 1.422 94 I HN 1.265 nan 8.210 nan 0.000 0.561 95 V N 0.000 119.923 119.914 0.015 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556