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 2c7d_1_S 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 0.000 176.108 176.117 -0.014 0.000 1.063 3 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 3 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 4 R N 2.731 123.221 120.500 -0.017 0.000 3.130 4 R HA 0.612 4.952 4.340 -0.000 0.000 0.261 4 R C -2.983 173.306 176.300 -0.017 0.000 1.683 4 R CA -0.935 55.158 56.100 -0.012 0.000 1.095 4 R CB 0.784 31.080 30.300 -0.006 0.000 1.421 4 R HN 0.743 nan 8.270 nan 0.000 0.454 5 P HA 0.018 nan 4.420 nan 0.000 0.268 5 P C -0.405 176.877 177.300 -0.029 0.000 1.204 5 P CA -0.383 62.697 63.100 -0.034 0.000 0.768 5 P CB 0.809 32.488 31.700 -0.034 0.000 0.842 6 L N 5.759 126.939 121.223 -0.072 0.000 2.648 6 L HA 0.151 4.491 4.340 -0.000 0.000 0.238 6 L C -0.079 176.634 176.870 -0.262 0.000 1.316 6 L CA 0.125 54.899 54.840 -0.110 0.000 1.241 6 L CB -2.468 39.508 42.059 -0.138 0.000 1.499 6 L HN 0.825 nan 8.230 nan 0.000 0.411 7 H N -0.450 118.611 119.070 -0.015 0.000 4.271 7 H HA -0.242 4.314 4.556 -0.000 0.000 0.260 7 H C 0.627 175.946 175.328 -0.015 0.000 0.594 7 H CA 0.639 56.679 56.048 -0.013 0.000 0.722 7 H CB -1.235 28.521 29.762 -0.011 0.000 1.129 7 H HN 0.574 nan 8.280 nan 0.000 0.302 8 D N -0.793 119.694 120.400 0.145 0.000 2.550 8 D HA -0.305 4.335 4.640 -0.000 0.000 0.169 8 D C 0.041 176.346 176.300 0.009 0.000 1.466 8 D CA 2.348 56.387 54.000 0.065 0.000 1.315 8 D CB -0.188 40.656 40.800 0.074 0.000 1.201 8 D HN 0.830 nan 8.370 nan 0.000 0.420 9 R N 0.095 120.581 120.500 -0.023 0.000 2.582 9 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 9 R C -0.017 176.263 176.300 -0.033 0.000 1.078 9 R CA -0.355 55.718 56.100 -0.045 0.000 1.127 9 R CB 0.731 30.987 30.300 -0.074 0.000 1.038 9 R HN 0.109 nan 8.270 nan 0.000 0.500 10 V N 2.973 122.860 119.914 -0.045 0.000 2.876 10 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 10 V C 0.114 176.167 176.094 -0.068 0.000 1.085 10 V CA -0.843 61.430 62.300 -0.044 0.000 0.945 10 V CB 2.444 34.246 31.823 -0.035 0.000 1.017 10 V HN 0.552 nan 8.190 nan 0.000 0.428 11 I N 4.251 124.784 120.570 -0.061 0.000 2.436 11 I HA 0.711 4.881 4.170 -0.000 0.000 0.289 11 I C -0.589 175.488 176.117 -0.067 0.000 1.010 11 I CA -0.866 60.391 61.300 -0.073 0.000 1.098 11 I CB 1.920 39.887 38.000 -0.055 0.000 1.266 11 I HN 0.522 nan 8.210 nan 0.000 0.434 12 V N 3.176 123.034 119.914 -0.094 0.000 3.040 12 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 12 V C -0.659 175.397 176.094 -0.063 0.000 1.115 12 V CA -0.972 61.287 62.300 -0.069 0.000 0.998 12 V CB 2.044 33.821 31.823 -0.077 0.000 1.042 12 V HN 0.828 nan 8.190 nan 0.000 0.433 13 K N 2.088 122.478 120.400 -0.018 0.000 2.118 13 K HA 0.560 4.880 4.320 -0.000 0.000 0.264 13 K C -0.031 176.597 176.600 0.047 0.000 1.000 13 K CA -0.743 55.545 56.287 0.001 0.000 0.929 13 K CB 1.614 34.122 32.500 0.013 0.000 1.021 13 K HN 0.872 nan 8.250 nan 0.000 0.463 14 R N 1.680 122.220 120.500 0.068 0.000 2.543 14 R HA 0.025 4.365 4.340 -0.000 0.000 0.277 14 R C 0.426 176.784 176.300 0.098 0.000 1.074 14 R CA 0.007 56.197 56.100 0.149 0.000 1.076 14 R CB 0.674 31.065 30.300 0.152 0.000 0.993 14 R HN 0.741 nan 8.270 nan 0.000 0.459 15 K N 1.831 122.289 120.400 0.097 0.000 2.020 15 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 15 K C 0.030 176.655 176.600 0.041 0.000 1.038 15 K CA 1.041 57.361 56.287 0.056 0.000 0.947 15 K CB 0.192 32.718 32.500 0.044 0.000 0.744 15 K HN 0.571 nan 8.250 nan 0.000 0.442 16 E N -0.115 120.107 120.200 0.037 0.000 2.430 16 E HA 0.235 4.585 4.350 -0.000 0.000 0.279 16 E C -1.024 175.590 176.600 0.024 0.000 1.003 16 E CA -0.590 55.825 56.400 0.026 0.000 0.801 16 E CB 2.155 31.863 29.700 0.014 0.000 1.313 16 E HN -0.205 nan 8.360 nan 0.000 0.459 17 V N 1.192 121.118 119.914 0.020 0.000 3.051 17 V HA 0.010 4.130 4.120 -0.000 0.000 0.306 17 V C 0.288 176.383 176.094 0.002 0.000 1.083 17 V CA -0.150 62.159 62.300 0.015 0.000 1.104 17 V CB 0.149 31.983 31.823 0.017 0.000 1.027 17 V HN 0.620 nan 8.190 nan 0.000 0.483 18 E N 1.625 121.822 120.200 -0.005 0.000 2.249 18 E HA -0.172 4.178 4.350 -0.000 0.000 0.335 18 E C 0.077 176.671 176.600 -0.010 0.000 0.669 18 E CA 0.181 56.574 56.400 -0.012 0.000 1.245 18 E CB -0.522 29.173 29.700 -0.008 0.000 0.550 18 E HN 0.712 nan 8.360 nan 0.000 0.426 19 T N 4.638 119.184 114.554 -0.014 0.000 2.695 19 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 19 T C 0.727 175.422 174.700 -0.007 0.000 0.993 19 T CA 0.163 62.257 62.100 -0.010 0.000 1.248 19 T CB 0.073 68.933 68.868 -0.014 0.000 0.946 19 T HN 0.259 nan 8.240 nan 0.000 0.526 20 K N 2.122 122.519 120.400 -0.004 0.000 2.878 20 K HA 0.076 4.396 4.320 -0.000 0.000 0.242 20 K C 1.079 177.678 176.600 -0.003 0.000 0.985 20 K CA -0.079 56.207 56.287 -0.003 0.000 1.168 20 K CB -0.023 32.477 32.500 -0.001 0.000 0.993 20 K HN 0.638 nan 8.250 nan 0.000 0.476 21 S N -3.076 112.622 115.700 -0.004 0.000 2.967 21 S HA 0.211 4.681 4.470 -0.000 0.000 0.236 21 S C 1.012 175.609 174.600 -0.005 0.000 0.804 21 S CA -0.206 57.992 58.200 -0.004 0.000 1.223 21 S CB 0.123 63.321 63.200 -0.003 0.000 1.268 21 S HN 0.138 nan 8.310 nan 0.000 0.573 22 A N 1.352 124.168 122.820 -0.007 0.000 2.209 22 A HA 0.521 4.841 4.320 -0.000 0.000 0.212 22 A C 1.937 179.517 177.584 -0.007 0.000 1.158 22 A CA 1.074 53.106 52.037 -0.008 0.000 0.742 22 A CB -0.959 18.034 19.000 -0.011 0.000 0.790 22 A HN 0.786 nan 8.150 nan 0.000 0.472 23 G N -1.554 107.242 108.800 -0.006 0.000 2.464 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.217 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.217 23 G C 1.063 175.961 174.900 -0.004 0.000 1.138 23 G CA 0.888 45.985 45.100 -0.005 0.000 0.793 23 G HN 1.455 nan 8.290 nan 0.000 0.539 24 G N 0.011 108.808 108.800 -0.004 0.000 1.829 24 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 24 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 24 G C 1.126 176.025 174.900 -0.003 0.000 1.627 24 G CA 0.070 45.168 45.100 -0.003 0.000 1.390 24 G HN 0.218 nan 8.290 nan 0.000 0.458 25 I N 1.719 122.288 120.570 -0.002 0.000 2.333 25 I HA 0.093 4.263 4.170 -0.000 0.000 0.246 25 I C 1.331 177.447 176.117 -0.002 0.000 1.106 25 I CA 0.525 61.824 61.300 -0.002 0.000 1.411 25 I CB -0.190 37.809 38.000 -0.002 0.000 1.082 25 I HN 0.106 nan 8.210 nan 0.000 0.420 26 V N 3.427 123.339 119.914 -0.002 0.000 2.529 26 V HA -0.073 4.047 4.120 -0.000 0.000 0.292 26 V C 0.456 176.548 176.094 -0.002 0.000 1.028 26 V CA 0.041 62.340 62.300 -0.002 0.000 1.074 26 V CB 1.016 32.838 31.823 -0.002 0.000 0.958 26 V HN 0.225 nan 8.190 nan 0.000 0.481 27 L N 5.986 127.208 121.223 -0.002 0.000 2.505 27 L HA 0.147 4.487 4.340 -0.000 0.000 0.279 27 L C 0.907 177.776 176.870 -0.002 0.000 1.211 27 L CA 0.193 55.032 54.840 -0.001 0.000 1.059 27 L CB 0.358 42.416 42.059 -0.001 0.000 1.340 27 L HN 0.840 nan 8.230 nan 0.000 0.447 28 T N 2.716 117.268 114.554 -0.002 0.000 2.918 28 T HA 0.369 4.719 4.350 -0.000 0.000 0.302 28 T C 0.793 175.492 174.700 -0.002 0.000 1.045 28 T CA 0.062 62.160 62.100 -0.003 0.000 1.114 28 T CB 0.881 69.747 68.868 -0.004 0.000 0.965 28 T HN 0.708 nan 8.240 nan 0.000 0.540 29 G N 2.037 110.836 108.800 -0.002 0.000 2.535 29 G HA2 0.423 4.383 3.960 -0.000 0.000 0.282 29 G HA3 0.423 4.383 3.960 -0.000 0.000 0.282 29 G C -0.437 174.463 174.900 -0.001 0.000 1.350 29 G CA -0.594 44.505 45.100 -0.001 0.000 1.039 29 G HN 0.736 nan 8.290 nan 0.000 0.509 30 S N -0.811 114.889 115.700 0.000 0.000 2.480 30 S HA 0.462 4.932 4.470 -0.000 0.000 0.286 30 S C 0.825 175.425 174.600 0.001 0.000 1.180 30 S CA -0.073 58.128 58.200 0.001 0.000 1.075 30 S CB 1.286 64.488 63.200 0.003 0.000 0.996 30 S HN 0.897 nan 8.310 nan 0.000 0.487 31 A N 3.533 126.353 122.820 0.000 0.000 2.543 31 A HA 0.531 4.851 4.320 -0.000 0.000 0.258 31 A C 1.201 178.787 177.584 0.003 0.000 1.391 31 A CA 0.286 52.324 52.037 0.001 0.000 1.066 31 A CB -1.464 17.536 19.000 -0.001 0.000 0.972 31 A HN 1.785 nan 8.150 nan 0.000 0.560 32 A N -2.207 120.616 122.820 0.005 0.000 2.745 32 A HA 0.048 4.368 4.320 -0.000 0.000 0.296 32 A C 0.891 178.481 177.584 0.011 0.000 1.500 32 A CA 1.251 53.293 52.037 0.008 0.000 0.766 32 A CB -1.999 17.006 19.000 0.007 0.000 1.030 32 A HN 2.187 nan 8.150 nan 0.000 0.489 33 A N -1.330 121.496 122.820 0.010 0.000 2.624 33 A HA 0.888 5.208 4.320 -0.000 0.000 0.267 33 A C 0.811 178.407 177.584 0.020 0.000 1.282 33 A CA 0.403 52.449 52.037 0.014 0.000 0.934 33 A CB 0.533 19.538 19.000 0.008 0.000 1.510 33 A HN 0.424 nan 8.150 nan 0.000 0.477 34 K N -0.827 119.589 120.400 0.026 0.000 3.956 34 K HA 0.609 4.928 4.320 -0.000 0.000 0.194 34 K C -0.231 176.381 176.600 0.020 0.000 1.153 34 K CA 0.850 57.160 56.287 0.037 0.000 1.676 34 K CB 0.320 32.860 32.500 0.066 0.000 2.322 34 K HN 0.883 nan 8.250 nan 0.000 0.493 35 S N -1.360 114.347 115.700 0.011 0.000 2.697 35 S HA 0.072 4.542 4.470 -0.000 0.000 0.313 35 S C -0.073 174.400 174.600 -0.211 0.000 0.954 35 S CA 0.025 58.189 58.200 -0.060 0.000 0.831 35 S CB 0.000 63.185 63.200 -0.025 0.000 1.030 35 S HN 0.458 nan 8.310 nan 0.000 0.466 36 T N 1.404 115.722 114.554 -0.394 0.000 3.085 36 T HA 0.246 4.596 4.350 -0.000 0.000 0.263 36 T C 0.643 174.725 174.700 -1.029 0.000 1.127 36 T CA 0.468 62.055 62.100 -0.855 0.000 1.103 36 T CB -0.243 68.348 68.868 -0.461 0.000 0.921 36 T HN 0.429 nan 8.240 nan 0.000 0.510 37 R N 1.268 121.495 120.500 -0.455 0.000 2.229 37 R HA 0.729 5.069 4.340 -0.000 0.000 0.328 37 R C 0.500 176.842 176.300 0.071 0.000 1.009 37 R CA 0.018 56.011 56.100 -0.179 0.000 0.864 37 R CB 1.404 31.654 30.300 -0.083 0.000 1.085 37 R HN 0.423 nan 8.270 nan 0.000 0.453 38 G N 0.510 109.449 108.800 0.232 0.000 3.015 38 G HA2 0.579 4.539 3.960 -0.000 0.000 0.281 38 G HA3 0.579 4.539 3.960 -0.000 0.000 0.281 38 G C -1.394 173.598 174.900 0.154 0.000 1.386 38 G CA -0.408 44.873 45.100 0.301 0.000 0.959 38 G HN 0.445 nan 8.290 nan 0.000 0.522 39 E N -0.554 119.709 120.200 0.106 0.000 2.291 39 E HA 0.442 4.792 4.350 -0.000 0.000 0.276 39 E C -1.072 175.550 176.600 0.037 0.000 0.896 39 E CA -0.601 55.836 56.400 0.061 0.000 0.774 39 E CB 2.501 32.228 29.700 0.044 0.000 1.227 39 E HN 0.280 nan 8.360 nan 0.000 0.413 40 V N 6.044 125.975 119.914 0.029 0.000 2.572 40 V HA 0.056 4.176 4.120 -0.000 0.000 0.291 40 V C 1.112 177.207 176.094 0.003 0.000 1.039 40 V CA 0.385 62.691 62.300 0.012 0.000 1.055 40 V CB 0.941 32.772 31.823 0.013 0.000 0.969 40 V HN 0.786 nan 8.190 nan 0.000 0.482 41 L N 3.376 124.593 121.223 -0.008 0.000 2.467 41 L HA 0.590 4.930 4.340 -0.000 0.000 0.213 41 L C 0.787 177.651 176.870 -0.011 0.000 1.053 41 L CA 0.780 55.614 54.840 -0.010 0.000 0.847 41 L CB 0.195 42.243 42.059 -0.017 0.000 1.075 41 L HN 0.753 nan 8.230 nan 0.000 0.479 42 A N -0.395 122.415 122.820 -0.015 0.000 2.604 42 A HA 0.700 5.019 4.320 -0.000 0.000 0.295 42 A C -1.545 176.031 177.584 -0.014 0.000 1.067 42 A CA -0.389 51.640 52.037 -0.013 0.000 0.683 42 A CB 1.773 20.763 19.000 -0.016 0.000 1.281 42 A HN -0.202 nan 8.150 nan 0.000 0.407 43 V N 0.754 120.664 119.914 -0.007 0.000 2.760 43 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 43 V C 0.919 177.015 176.094 0.004 0.000 1.077 43 V CA -0.119 62.179 62.300 -0.003 0.000 0.910 43 V CB 1.787 33.612 31.823 0.002 0.000 1.008 43 V HN 1.522 nan 8.190 nan 0.000 0.424 44 G N 1.703 110.508 108.800 0.009 0.000 2.651 44 G HA2 0.172 4.132 3.960 -0.000 0.000 0.260 44 G HA3 0.172 4.132 3.960 -0.000 0.000 0.260 44 G C 0.680 175.604 174.900 0.040 0.000 1.216 44 G CA -0.320 44.797 45.100 0.028 0.000 0.913 44 G HN 0.685 nan 8.290 nan 0.000 0.535 45 N N 0.081 118.819 118.700 0.063 0.000 2.188 45 N HA 0.078 4.818 4.740 -0.000 0.000 0.184 45 N C 1.151 176.678 175.510 0.028 0.000 1.018 45 N CA 1.438 54.514 53.050 0.043 0.000 0.858 45 N CB 0.056 38.571 38.487 0.046 0.000 0.989 45 N HN 0.887 nan 8.380 nan 0.000 0.426 46 G N -0.674 108.153 108.800 0.044 0.000 2.333 46 G HA2 0.146 4.106 3.960 -0.000 0.000 0.288 46 G HA3 0.146 4.106 3.960 -0.000 0.000 0.288 46 G C -1.581 173.340 174.900 0.034 0.000 1.286 46 G CA -0.939 44.175 45.100 0.022 0.000 0.865 46 G HN 0.125 nan 8.290 nan 0.000 0.506 47 R N 0.512 121.018 120.500 0.011 0.000 2.233 47 R HA 0.511 4.851 4.340 -0.000 0.000 0.334 47 R C -0.001 176.280 176.300 -0.031 0.000 1.037 47 R CA -0.592 55.519 56.100 0.019 0.000 0.920 47 R CB -0.081 30.231 30.300 0.020 0.000 1.137 47 R HN 0.364 nan 8.270 nan 0.000 0.492 48 I N 7.271 127.788 120.570 -0.087 0.000 2.204 48 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 48 I C -0.374 175.700 176.117 -0.073 0.000 1.153 48 I CA 0.173 61.371 61.300 -0.169 0.000 1.546 48 I CB -0.328 37.400 38.000 -0.453 0.000 1.490 48 I HN 0.457 nan 8.210 nan 0.000 0.697 49 L N 3.029 124.229 121.223 -0.038 0.000 2.322 49 L HA 0.422 4.762 4.340 -0.000 0.000 0.252 49 L C 0.618 177.477 176.870 -0.018 0.000 1.055 49 L CA -0.630 54.200 54.840 -0.017 0.000 0.849 49 L CB 1.782 43.841 42.059 0.000 0.000 1.446 49 L HN 0.347 nan 8.230 nan 0.000 0.416 50 E N -0.144 120.049 120.200 -0.011 0.000 3.916 50 E HA -0.334 4.016 4.350 -0.000 0.000 0.331 50 E C 0.619 177.211 176.600 -0.012 0.000 0.729 50 E CA 0.988 57.382 56.400 -0.009 0.000 1.222 50 E CB -1.043 28.653 29.700 -0.007 0.000 1.633 50 E HN 0.849 nan 8.360 nan 0.000 0.437 51 N N -1.250 117.439 118.700 -0.018 0.000 2.805 51 N HA -0.188 4.552 4.740 -0.000 0.000 0.216 51 N C 0.521 176.018 175.510 -0.021 0.000 0.930 51 N CA 1.850 54.888 53.050 -0.020 0.000 1.376 51 N CB -1.197 37.282 38.487 -0.014 0.000 0.939 51 N HN 0.490 nan 8.380 nan 0.000 0.583 52 G N 0.638 109.427 108.800 -0.018 0.000 2.865 52 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 52 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 52 G C -0.517 174.371 174.900 -0.021 0.000 0.800 52 G CA 0.821 45.911 45.100 -0.017 0.000 1.838 52 G HN 0.550 nan 8.290 nan 0.000 0.535 53 E N -0.622 119.562 120.200 -0.026 0.000 8.710 53 E HA -0.221 4.129 4.350 -0.000 0.000 0.468 53 E C 0.044 176.619 176.600 -0.042 0.000 1.162 53 E CA 0.349 56.731 56.400 -0.030 0.000 2.026 53 E CB -0.559 29.128 29.700 -0.021 0.000 1.008 53 E HN 0.322 nan 8.360 nan 0.000 0.263 54 V N 2.509 122.394 119.914 -0.048 0.000 2.302 54 V HA 0.046 4.166 4.120 -0.000 0.000 0.244 54 V C 0.669 176.744 176.094 -0.032 0.000 1.160 54 V CA 0.414 62.679 62.300 -0.058 0.000 1.127 54 V CB -0.782 31.000 31.823 -0.067 0.000 1.253 54 V HN 0.436 nan 8.190 nan 0.000 0.496 55 K N 5.796 126.181 120.400 -0.025 0.000 2.349 55 K HA 0.372 4.692 4.320 -0.000 0.000 0.288 55 K C -2.687 173.910 176.600 -0.004 0.000 1.058 55 K CA -1.388 54.892 56.287 -0.012 0.000 0.953 55 K CB 1.017 33.511 32.500 -0.009 0.000 0.997 55 K HN 0.286 nan 8.250 nan 0.000 0.477 56 P HA 0.153 nan 4.420 nan 0.000 0.284 56 P C 0.050 177.356 177.300 0.009 0.000 1.253 56 P CA -0.496 62.607 63.100 0.005 0.000 0.800 56 P CB 0.894 32.596 31.700 0.004 0.000 0.961 57 L N 1.959 123.190 121.223 0.013 0.000 2.479 57 L HA 0.052 4.392 4.340 -0.000 0.000 0.270 57 L C 1.191 178.068 176.870 0.012 0.000 1.236 57 L CA 0.541 55.389 54.840 0.014 0.000 0.823 57 L CB -0.234 41.835 42.059 0.016 0.000 1.098 57 L HN 0.372 nan 8.230 nan 0.000 0.500 58 D N -0.986 119.422 120.400 0.013 0.000 2.433 58 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 58 D C -0.042 176.267 176.300 0.014 0.000 1.114 58 D CA -0.057 53.950 54.000 0.013 0.000 0.837 58 D CB 0.625 41.433 40.800 0.013 0.000 0.984 58 D HN 0.296 nan 8.370 nan 0.000 0.505 59 V N -0.618 119.305 119.914 0.015 0.000 3.036 59 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 59 V C -0.063 176.038 176.094 0.012 0.000 1.070 59 V CA -0.689 61.621 62.300 0.016 0.000 1.056 59 V CB 1.549 33.383 31.823 0.019 0.000 1.084 59 V HN -0.012 nan 8.190 nan 0.000 0.471 60 K N 0.858 121.266 120.400 0.012 0.000 2.509 60 K HA 0.627 4.947 4.320 -0.000 0.000 0.266 60 K C -1.231 175.374 176.600 0.009 0.000 0.987 60 K CA -0.801 55.491 56.287 0.009 0.000 0.868 60 K CB 1.873 34.378 32.500 0.009 0.000 1.421 60 K HN 0.482 nan 8.250 nan 0.000 0.444 61 V N 1.158 121.076 119.914 0.007 0.000 2.655 61 V HA 0.237 4.357 4.120 -0.000 0.000 0.300 61 V C 1.519 177.618 176.094 0.008 0.000 1.044 61 V CA 1.703 64.006 62.300 0.006 0.000 1.095 61 V CB 0.123 31.948 31.823 0.003 0.000 0.952 61 V HN 1.142 nan 8.190 nan 0.000 0.485 62 G N 3.447 112.253 108.800 0.009 0.000 2.217 62 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 62 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 62 G C -0.023 174.886 174.900 0.015 0.000 0.990 62 G CA 0.079 45.186 45.100 0.011 0.000 0.627 62 G HN 0.686 nan 8.290 nan 0.000 0.522 63 D N 0.728 121.138 120.400 0.018 0.000 2.414 63 D HA 0.411 5.051 4.640 -0.000 0.000 0.242 63 D C 1.104 177.422 176.300 0.030 0.000 1.129 63 D CA 0.113 54.126 54.000 0.022 0.000 0.885 63 D CB 0.699 41.512 40.800 0.023 0.000 1.198 63 D HN 0.384 nan 8.370 nan 0.000 0.437 64 I N 2.068 122.656 120.570 0.030 0.000 2.371 64 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 64 I C 0.353 176.496 176.117 0.043 0.000 1.028 64 I CA -0.535 60.788 61.300 0.037 0.000 1.345 64 I CB 0.754 38.769 38.000 0.026 0.000 1.407 64 I HN 0.071 nan 8.210 nan 0.000 0.501 65 V N 4.746 124.700 119.914 0.068 0.000 3.130 65 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 65 V C -0.650 175.494 176.094 0.084 0.000 1.158 65 V CA -0.866 61.485 62.300 0.085 0.000 1.029 65 V CB 2.387 34.282 31.823 0.121 0.000 1.057 65 V HN 0.505 nan 8.190 nan 0.000 0.436 66 I N 2.768 123.370 120.570 0.053 0.000 2.465 66 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 66 I C -0.827 175.306 176.117 0.027 0.000 1.014 66 I CA -0.378 60.887 61.300 -0.059 0.000 1.093 66 I CB 1.810 39.765 38.000 -0.075 0.000 1.267 66 I HN 0.855 nan 8.210 nan 0.000 0.431 67 F N 2.455 122.406 119.950 0.003 0.000 2.629 67 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 67 F C -0.454 175.349 175.800 0.006 0.000 1.081 67 F CA -1.470 56.532 58.000 0.003 0.000 0.954 67 F CB 1.098 40.098 39.000 0.000 0.000 1.337 67 F HN 0.322 nan 8.300 nan 0.000 0.474 68 N N 1.387 120.237 118.700 0.251 0.000 2.549 68 N HA 0.053 4.793 4.740 -0.000 0.000 0.267 68 N C -0.844 174.822 175.510 0.261 0.000 1.182 68 N CA -0.173 52.972 53.050 0.160 0.000 1.019 68 N CB -0.244 38.313 38.487 0.118 0.000 1.380 68 N HN 0.717 nan 8.380 nan 0.000 0.505 69 D N 2.837 123.359 120.400 0.204 0.000 2.482 69 D HA 0.209 4.849 4.640 -0.000 0.000 0.244 69 D C 0.327 176.719 176.300 0.154 0.000 1.242 69 D CA 0.408 54.559 54.000 0.252 0.000 1.097 69 D CB -0.336 40.534 40.800 0.117 0.000 1.109 69 D HN 0.641 nan 8.370 nan 0.000 0.510 70 G N 1.655 110.549 108.800 0.157 0.000 2.694 70 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.246 70 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.246 70 G C -0.354 174.643 174.900 0.161 0.000 1.205 70 G CA -0.601 44.583 45.100 0.141 0.000 0.891 70 G HN 0.229 nan 8.290 nan 0.000 0.515 71 Y N 2.029 122.350 120.300 0.034 0.000 2.632 71 Y HA 0.209 4.759 4.550 0.000 0.000 0.301 71 Y C 1.918 177.828 175.900 0.016 0.000 1.172 71 Y CA 1.145 59.258 58.100 0.021 0.000 1.328 71 Y CB -0.313 38.157 38.460 0.016 0.000 1.016 71 Y HN 0.514 nan 8.280 nan 0.000 0.529 72 G N -0.278 108.508 108.800 -0.024 0.000 2.751 72 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.187 72 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.187 72 G C 0.015 174.838 174.900 -0.129 0.000 1.733 72 G CA 0.384 45.428 45.100 -0.093 0.000 0.898 72 G HN 0.009 nan 8.290 nan 0.000 0.408 73 V N 1.909 121.770 119.914 -0.089 0.000 3.205 73 V HA -0.108 4.012 4.120 -0.000 0.000 0.275 73 V C 0.016 176.035 176.094 -0.124 0.000 1.469 73 V CA 0.803 63.024 62.300 -0.130 0.000 1.464 73 V CB -0.776 30.951 31.823 -0.159 0.000 0.804 73 V HN 0.408 nan 8.190 nan 0.000 0.417 74 K N 3.227 123.547 120.400 -0.133 0.000 2.221 74 K HA 0.661 4.981 4.320 -0.000 0.000 0.243 74 K C 0.087 176.628 176.600 -0.098 0.000 0.968 74 K CA -0.623 55.599 56.287 -0.109 0.000 0.846 74 K CB 1.956 34.390 32.500 -0.110 0.000 1.141 74 K HN 0.636 nan 8.250 nan 0.000 0.434 75 S N 0.557 116.215 115.700 -0.070 0.000 2.672 75 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 75 S C -0.742 173.826 174.600 -0.054 0.000 1.207 75 S CA -0.307 57.857 58.200 -0.059 0.000 1.002 75 S CB 0.670 63.848 63.200 -0.037 0.000 0.998 75 S HN 0.444 nan 8.310 nan 0.000 0.542 76 E N 0.591 120.763 120.200 -0.048 0.000 2.422 76 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 76 E C -1.933 174.647 176.600 -0.033 0.000 1.091 76 E CA -0.600 55.775 56.400 -0.042 0.000 0.849 76 E CB 1.685 31.355 29.700 -0.049 0.000 1.353 76 E HN 0.355 nan 8.360 nan 0.000 0.449 77 K N 1.822 122.205 120.400 -0.027 0.000 2.621 77 K HA 0.468 4.788 4.320 -0.000 0.000 0.233 77 K C -1.537 175.052 176.600 -0.018 0.000 0.972 77 K CA -0.310 55.965 56.287 -0.021 0.000 0.988 77 K CB 0.105 32.594 32.500 -0.017 0.000 1.187 77 K HN 0.280 nan 8.250 nan 0.000 0.471 78 I N 3.382 123.942 120.570 -0.017 0.000 2.389 78 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 78 I C -0.179 175.931 176.117 -0.011 0.000 0.999 78 I CA -0.212 61.079 61.300 -0.015 0.000 1.129 78 I CB 1.735 39.724 38.000 -0.017 0.000 1.288 78 I HN 0.667 nan 8.210 nan 0.000 0.444 79 D N 5.268 125.662 120.400 -0.009 0.000 2.792 79 D HA -0.282 4.358 4.640 -0.000 0.000 0.231 79 D C 0.728 177.024 176.300 -0.006 0.000 1.160 79 D CA 0.965 54.961 54.000 -0.007 0.000 0.697 79 D CB -0.554 40.242 40.800 -0.006 0.000 1.070 79 D HN 0.834 nan 8.370 nan 0.000 0.426 80 N N -1.011 117.685 118.700 -0.006 0.000 2.965 80 N HA -0.203 4.537 4.740 -0.000 0.000 0.232 80 N C -0.294 175.213 175.510 -0.005 0.000 0.913 80 N CA 1.498 54.545 53.050 -0.005 0.000 0.981 80 N CB -0.501 37.984 38.487 -0.004 0.000 1.077 80 N HN 0.444 nan 8.380 nan 0.000 0.589 81 E N 1.359 121.556 120.200 -0.006 0.000 2.366 81 E HA 0.160 4.510 4.350 -0.000 0.000 0.266 81 E C 0.011 176.605 176.600 -0.010 0.000 1.051 81 E CA -0.034 56.363 56.400 -0.006 0.000 0.884 81 E CB 0.425 30.122 29.700 -0.005 0.000 1.006 81 E HN 0.032 nan 8.360 nan 0.000 0.417 82 E N 1.579 121.774 120.200 -0.009 0.000 2.217 82 E HA 0.117 4.467 4.350 -0.000 0.000 0.279 82 E C -0.471 176.115 176.600 -0.023 0.000 1.068 82 E CA -0.254 56.137 56.400 -0.015 0.000 0.882 82 E CB 0.574 30.268 29.700 -0.009 0.000 1.039 82 E HN 0.317 nan 8.360 nan 0.000 0.418 83 V N 1.199 121.092 119.914 -0.035 0.000 2.532 83 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 83 V C -0.252 175.794 176.094 -0.080 0.000 1.041 83 V CA -1.077 61.191 62.300 -0.052 0.000 0.926 83 V CB 1.185 32.979 31.823 -0.048 0.000 0.992 83 V HN 0.330 nan 8.190 nan 0.000 0.457 84 L N 5.987 127.138 121.223 -0.120 0.000 2.276 84 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 84 L C 0.038 176.796 176.870 -0.188 0.000 1.061 84 L CA 0.152 54.877 54.840 -0.191 0.000 0.807 84 L CB 0.937 42.795 42.059 -0.334 0.000 1.177 84 L HN 0.590 nan 8.230 nan 0.000 0.429 85 I N 5.560 126.031 120.570 -0.165 0.000 2.406 85 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 85 I C -0.100 175.927 176.117 -0.150 0.000 0.999 85 I CA -0.508 60.709 61.300 -0.139 0.000 1.124 85 I CB 1.560 39.498 38.000 -0.104 0.000 1.289 85 I HN 0.587 nan 8.210 nan 0.000 0.441 86 M N 3.559 123.076 119.600 -0.137 0.000 2.664 86 M HA 0.559 5.039 4.480 -0.000 0.000 0.279 86 M C -0.724 175.529 176.300 -0.078 0.000 1.275 86 M CA -0.627 54.604 55.300 -0.116 0.000 0.829 86 M CB 1.733 34.251 32.600 -0.137 0.000 1.727 86 M HN 0.475 nan 8.290 nan 0.000 0.459 87 S N -0.418 115.248 115.700 -0.056 0.000 2.603 87 S HA 0.206 4.676 4.470 -0.000 0.000 0.268 87 S C 0.753 175.344 174.600 -0.014 0.000 1.317 87 S CA -0.024 58.158 58.200 -0.030 0.000 1.012 87 S CB 1.394 64.582 63.200 -0.021 0.000 0.926 87 S HN 0.867 nan 8.310 nan 0.000 0.539 88 E N 1.007 121.207 120.200 -0.000 0.000 2.209 88 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 88 E C 1.763 178.376 176.600 0.021 0.000 0.993 88 E CA 1.412 57.819 56.400 0.012 0.000 0.819 88 E CB -0.322 29.387 29.700 0.015 0.000 0.745 88 E HN 0.852 nan 8.360 nan 0.000 0.477 89 S N 0.225 115.936 115.700 0.019 0.000 2.469 89 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 89 S C 1.239 175.861 174.600 0.037 0.000 0.998 89 S CA 1.132 59.348 58.200 0.025 0.000 0.957 89 S CB 0.032 63.245 63.200 0.021 0.000 0.764 89 S HN 0.221 nan 8.310 nan 0.000 0.514 90 D N 1.209 121.632 120.400 0.039 0.000 2.333 90 D HA 0.256 4.896 4.640 -0.000 0.000 0.208 90 D C 0.348 176.719 176.300 0.117 0.000 0.984 90 D CA 0.135 54.179 54.000 0.072 0.000 0.873 90 D CB -0.062 40.770 40.800 0.053 0.000 0.935 90 D HN 0.467 nan 8.370 nan 0.000 0.521 91 I N 1.812 122.437 120.570 0.093 0.000 2.436 91 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 91 I C 1.439 177.607 176.117 0.085 0.000 1.083 91 I CA -0.167 61.203 61.300 0.116 0.000 1.372 91 I CB 1.248 39.296 38.000 0.079 0.000 1.408 91 I HN -0.186 nan 8.210 nan 0.000 0.516 92 L N 6.188 127.462 121.223 0.085 0.000 2.202 92 L HA 0.320 4.660 4.340 -0.000 0.000 0.205 92 L C 0.888 177.777 176.870 0.032 0.000 1.083 92 L CA 0.410 55.277 54.840 0.045 0.000 0.790 92 L CB -0.105 41.967 42.059 0.022 0.000 0.942 92 L HN 0.770 nan 8.230 nan 0.000 0.452 93 A N -0.727 122.115 122.820 0.037 0.000 2.597 93 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 93 A C -0.760 176.845 177.584 0.035 0.000 1.057 93 A CA -0.703 51.350 52.037 0.027 0.000 0.674 93 A CB 0.901 19.908 19.000 0.011 0.000 1.278 93 A HN 0.010 nan 8.150 nan 0.000 0.416 94 I N -0.245 120.342 120.570 0.028 0.000 4.019 94 I HA 0.937 5.107 4.170 -0.000 0.000 0.257 94 I C 0.641 176.768 176.117 0.016 0.000 1.421 94 I CA -0.391 60.925 61.300 0.025 0.000 0.967 94 I CB 0.732 38.746 38.000 0.023 0.000 1.591 94 I HN 1.157 nan 8.210 nan 0.000 0.671 95 V N 0.000 119.922 119.914 0.013 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