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 1sx4_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.202 119.896 118.700 -0.010 0.000 2.478 2 N HA 0.810 5.550 4.740 0.000 0.000 0.275 2 N C -1.085 174.416 175.510 -0.015 0.000 1.221 2 N CA -0.339 52.704 53.050 -0.012 0.000 0.979 2 N CB 1.396 39.877 38.487 -0.010 0.000 1.202 2 N HN 0.663 nan 8.380 nan 0.000 0.564 3 I N -1.968 118.592 120.570 -0.018 0.000 2.707 3 I HA 0.524 4.694 4.170 0.000 0.000 0.309 3 I C 0.139 176.242 176.117 -0.024 0.000 1.001 3 I CA -0.834 60.452 61.300 -0.023 0.000 1.129 3 I CB 1.014 38.997 38.000 -0.028 0.000 1.308 3 I HN 0.580 nan 8.210 nan 0.000 0.466 4 R N 3.764 124.247 120.500 -0.029 0.000 2.576 4 R HA 0.511 4.851 4.340 0.000 0.000 0.283 4 R C -2.746 173.529 176.300 -0.042 0.000 1.493 4 R CA -1.497 54.586 56.100 -0.029 0.000 1.170 4 R CB 0.664 30.949 30.300 -0.025 0.000 1.189 4 R HN 0.538 nan 8.270 nan 0.000 0.542 5 P HA 0.039 nan 4.420 nan 0.000 0.271 5 P C -0.601 176.652 177.300 -0.079 0.000 1.216 5 P CA -0.383 62.681 63.100 -0.059 0.000 0.776 5 P CB 0.842 32.514 31.700 -0.047 0.000 0.881 6 L N 4.860 126.002 121.223 -0.135 0.000 2.313 6 L HA 0.115 4.455 4.340 0.000 0.000 0.282 6 L C 0.498 177.197 176.870 -0.286 0.000 1.092 6 L CA -0.190 54.493 54.840 -0.261 0.000 0.831 6 L CB -0.766 41.070 42.059 -0.372 0.000 1.159 6 L HN 0.751 nan 8.230 nan 0.000 0.442 7 H N 3.538 122.604 119.070 -0.008 0.000 2.409 7 H HA -0.228 4.328 4.556 -0.000 0.000 0.250 7 H C 0.799 176.123 175.328 -0.007 0.000 0.673 7 H CA 1.126 57.170 56.048 -0.006 0.000 1.376 7 H CB -0.794 28.966 29.762 -0.004 0.000 1.325 7 H HN 0.875 nan 8.280 nan 0.000 0.382 8 D N 0.641 121.125 120.400 0.140 0.000 1.931 8 D HA -0.232 4.408 4.640 0.000 0.000 0.201 8 D C -0.275 176.050 176.300 0.043 0.000 1.305 8 D CA 0.864 54.920 54.000 0.093 0.000 1.398 8 D CB -0.716 40.160 40.800 0.127 0.000 1.389 8 D HN 0.627 nan 8.370 nan 0.000 0.614 9 R N 0.737 121.247 120.500 0.018 0.000 2.594 9 R HA 0.518 4.858 4.340 0.000 0.000 0.272 9 R C 0.176 176.461 176.300 -0.025 0.000 1.074 9 R CA -0.103 55.986 56.100 -0.019 0.000 1.105 9 R CB 1.029 31.301 30.300 -0.048 0.000 1.008 9 R HN 0.129 nan 8.270 nan 0.000 0.472 10 V N 3.725 123.614 119.914 -0.042 0.000 2.656 10 V HA 0.458 4.578 4.120 0.000 0.000 0.307 10 V C 0.435 176.488 176.094 -0.068 0.000 1.051 10 V CA -0.792 61.482 62.300 -0.044 0.000 0.893 10 V CB 2.210 34.012 31.823 -0.036 0.000 0.999 10 V HN 0.553 nan 8.190 nan 0.000 0.426 11 I N 5.093 125.630 120.570 -0.054 0.000 2.307 11 I HA 0.509 4.679 4.170 0.000 0.000 0.289 11 I C -0.124 175.961 176.117 -0.053 0.000 1.021 11 I CA -0.464 60.799 61.300 -0.061 0.000 1.224 11 I CB 1.483 39.454 38.000 -0.047 0.000 1.376 11 I HN 0.606 nan 8.210 nan 0.000 0.470 12 V N 4.048 123.916 119.914 -0.077 0.000 3.046 12 V HA 0.687 4.807 4.120 0.000 0.000 0.316 12 V C -0.715 175.363 176.094 -0.027 0.000 1.104 12 V CA -0.849 61.424 62.300 -0.046 0.000 1.006 12 V CB 2.025 33.810 31.823 -0.062 0.000 1.058 12 V HN 0.781 nan 8.190 nan 0.000 0.440 13 K N 2.253 122.666 120.400 0.022 0.000 2.324 13 K HA 0.614 4.934 4.320 0.000 0.000 0.253 13 K C -0.492 176.162 176.600 0.090 0.000 0.932 13 K CA -0.853 55.456 56.287 0.037 0.000 0.799 13 K CB 2.526 35.040 32.500 0.024 0.000 1.154 13 K HN 0.842 nan 8.250 nan 0.000 0.425 14 R N 2.135 122.695 120.500 0.100 0.000 2.707 14 R HA 0.184 4.524 4.340 0.000 0.000 0.270 14 R C -0.225 176.123 176.300 0.079 0.000 1.083 14 R CA 0.033 56.217 56.100 0.139 0.000 1.182 14 R CB 0.770 31.153 30.300 0.138 0.000 1.084 14 R HN 0.690 nan 8.270 nan 0.000 0.528 15 K N 0.870 121.307 120.400 0.061 0.000 2.296 15 K HA 0.230 4.550 4.320 0.000 0.000 0.243 15 K C -0.764 175.843 176.600 0.013 0.000 1.082 15 K CA -0.928 55.376 56.287 0.027 0.000 0.929 15 K CB 0.491 33.000 32.500 0.015 0.000 1.353 15 K HN 0.438 nan 8.250 nan 0.000 0.536 16 E N 1.962 122.164 120.200 0.003 0.000 2.328 16 E HA 0.029 4.379 4.350 0.000 0.000 0.265 16 E C -0.286 176.311 176.600 -0.005 0.000 1.057 16 E CA 0.019 56.419 56.400 0.000 0.000 0.916 16 E CB 0.254 29.953 29.700 -0.001 0.000 0.993 16 E HN 0.240 nan 8.360 nan 0.000 0.446 17 V N 4.906 124.820 119.914 -0.000 0.000 2.734 17 V HA -0.188 3.932 4.120 0.000 0.000 0.230 17 V C 0.790 176.881 176.094 -0.006 0.000 1.074 17 V CA 1.070 63.369 62.300 -0.002 0.000 1.264 17 V CB -1.859 29.966 31.823 0.003 0.000 1.164 17 V HN 0.799 nan 8.190 nan 0.000 0.489 18 E N 1.232 121.425 120.200 -0.011 0.000 2.313 18 E HA -0.157 4.193 4.350 0.000 0.000 0.190 18 E C 0.415 177.010 176.600 -0.009 0.000 1.406 18 E CA 0.412 56.805 56.400 -0.012 0.000 0.668 18 E CB -0.685 29.009 29.700 -0.010 0.000 1.135 18 E HN 0.796 nan 8.360 nan 0.000 0.375 19 T N 2.414 116.962 114.554 -0.010 0.000 2.750 19 T HA -0.078 4.272 4.350 0.000 0.000 0.277 19 T C 0.513 175.209 174.700 -0.007 0.000 0.996 19 T CA 0.302 62.398 62.100 -0.008 0.000 1.195 19 T CB 0.188 69.051 68.868 -0.009 0.000 0.963 19 T HN 0.123 nan 8.240 nan 0.000 0.516 20 K N 3.420 123.817 120.400 -0.005 0.000 2.079 20 K HA 0.116 4.436 4.320 0.000 0.000 0.255 20 K C 1.057 177.654 176.600 -0.005 0.000 1.114 20 K CA -0.003 56.281 56.287 -0.005 0.000 1.056 20 K CB -0.177 32.321 32.500 -0.003 0.000 1.176 20 K HN 0.752 nan 8.250 nan 0.000 0.353 21 S N 0.093 115.790 115.700 -0.006 0.000 2.302 21 S HA 0.128 4.598 4.470 0.000 0.000 0.258 21 S C 0.585 175.182 174.600 -0.006 0.000 0.957 21 S CA -0.147 58.050 58.200 -0.006 0.000 1.330 21 S CB -0.203 62.993 63.200 -0.006 0.000 0.982 21 S HN 0.374 nan 8.310 nan 0.000 0.459 22 A N 1.706 124.521 122.820 -0.008 0.000 2.603 22 A HA 0.460 4.780 4.320 0.000 0.000 0.235 22 A C 1.722 179.301 177.584 -0.007 0.000 1.035 22 A CA 1.218 53.250 52.037 -0.009 0.000 0.755 22 A CB -1.193 17.801 19.000 -0.011 0.000 0.954 22 A HN 2.101 nan 8.150 nan 0.000 0.511 23 G N 1.103 109.899 108.800 -0.007 0.000 2.420 23 G HA2 0.170 4.130 3.960 0.000 0.000 0.221 23 G HA3 0.170 4.130 3.960 0.000 0.000 0.221 23 G C 1.413 176.310 174.900 -0.005 0.000 1.117 23 G CA 1.036 46.133 45.100 -0.006 0.000 0.657 23 G HN 2.882 nan 8.290 nan 0.000 0.512 24 G N -0.440 108.357 108.800 -0.005 0.000 2.104 24 G HA2 0.210 4.170 3.960 0.000 0.000 0.055 24 G HA3 0.210 4.170 3.960 0.000 0.000 0.055 24 G C 0.901 175.799 174.900 -0.004 0.000 0.815 24 G CA 0.325 45.422 45.100 -0.004 0.000 1.125 24 G HN 0.865 nan 8.290 nan 0.000 0.379 25 I N 1.624 122.192 120.570 -0.003 0.000 2.546 25 I HA 0.073 4.243 4.170 0.000 0.000 0.255 25 I C 0.847 176.963 176.117 -0.003 0.000 1.163 25 I CA 0.600 61.898 61.300 -0.003 0.000 1.457 25 I CB -0.105 37.894 38.000 -0.002 0.000 1.092 25 I HN -0.014 nan 8.210 nan 0.000 0.434 26 V N 3.149 123.061 119.914 -0.003 0.000 2.455 26 V HA 0.039 4.159 4.120 0.000 0.000 0.273 26 V C 0.205 176.297 176.094 -0.004 0.000 1.045 26 V CA -0.286 62.012 62.300 -0.003 0.000 0.976 26 V CB 1.164 32.986 31.823 -0.003 0.000 0.993 26 V HN 0.129 nan 8.190 nan 0.000 0.475 27 L N 5.124 126.345 121.223 -0.003 0.000 2.423 27 L HA 0.152 4.492 4.340 0.000 0.000 0.249 27 L C 1.259 178.127 176.870 -0.003 0.000 1.276 27 L CA 0.513 55.351 54.840 -0.003 0.000 1.199 27 L CB -0.027 42.030 42.059 -0.003 0.000 1.407 27 L HN 0.789 nan 8.230 nan 0.000 0.410 28 T N 1.182 115.734 114.554 -0.004 0.000 2.576 28 T HA 0.067 4.417 4.350 0.000 0.000 0.251 28 T C 1.069 175.766 174.700 -0.004 0.000 1.050 28 T CA -0.008 62.090 62.100 -0.004 0.000 1.286 28 T CB -0.466 68.398 68.868 -0.005 0.000 1.028 28 T HN 0.668 nan 8.240 nan 0.000 0.509 29 G N 4.643 113.442 108.800 -0.003 0.000 2.391 29 G HA2 0.219 4.179 3.960 0.000 0.000 0.234 29 G HA3 0.219 4.179 3.960 0.000 0.000 0.234 29 G C 0.277 175.175 174.900 -0.002 0.000 1.284 29 G CA -0.617 44.481 45.100 -0.002 0.000 0.873 29 G HN 0.849 nan 8.290 nan 0.000 0.549 30 S N 0.464 116.163 115.700 -0.002 0.000 2.673 30 S HA 0.201 4.671 4.470 0.000 0.000 0.308 30 S C 1.282 175.881 174.600 -0.002 0.000 1.246 30 S CA 0.293 58.492 58.200 -0.002 0.000 1.077 30 S CB 0.442 63.642 63.200 -0.001 0.000 0.814 30 S HN 1.005 nan 8.310 nan 0.000 0.503 31 A N 4.137 126.955 122.820 -0.002 0.000 2.462 31 A HA 0.619 4.939 4.320 0.000 0.000 0.261 31 A C 0.945 178.528 177.584 -0.001 0.000 1.323 31 A CA 0.278 52.314 52.037 -0.002 0.000 0.913 31 A CB -0.765 18.233 19.000 -0.003 0.000 1.028 31 A HN 1.905 nan 8.150 nan 0.000 0.511 32 A N -1.587 121.233 122.820 -0.000 0.000 2.429 32 A HA 0.285 4.605 4.320 0.000 0.000 0.290 32 A C 0.333 177.918 177.584 0.001 0.000 1.439 32 A CA 0.915 52.953 52.037 0.002 0.000 0.731 32 A CB -1.815 17.187 19.000 0.003 0.000 1.138 32 A HN 2.340 nan 8.150 nan 0.000 0.384 33 A N -0.220 122.600 122.820 -0.001 0.000 2.594 33 A HA 0.870 5.190 4.320 0.000 0.000 0.295 33 A C -0.509 177.072 177.584 -0.005 0.000 1.071 33 A CA -0.054 51.981 52.037 -0.004 0.000 0.685 33 A CB 1.161 20.155 19.000 -0.009 0.000 1.285 33 A HN 1.161 nan 8.150 nan 0.000 0.405 34 K N -0.075 120.320 120.400 -0.007 0.000 2.258 34 K HA 0.720 5.040 4.320 0.000 0.000 0.236 34 K C 0.079 176.659 176.600 -0.033 0.000 1.008 34 K CA -0.295 55.988 56.287 -0.007 0.000 0.869 34 K CB 1.873 34.380 32.500 0.012 0.000 1.171 34 K HN 0.747 nan 8.250 nan 0.000 0.447 35 S N -0.594 115.084 115.700 -0.037 0.000 2.586 35 S HA 0.233 4.703 4.470 0.000 0.000 0.274 35 S C 0.267 174.749 174.600 -0.197 0.000 1.281 35 S CA -0.326 57.824 58.200 -0.085 0.000 1.035 35 S CB 0.524 63.691 63.200 -0.055 0.000 0.962 35 S HN 0.659 nan 8.310 nan 0.000 0.512 36 T N 1.761 116.129 114.554 -0.310 0.000 3.054 36 T HA 0.359 4.709 4.350 0.000 0.000 0.255 36 T C 0.452 174.727 174.700 -0.708 0.000 1.035 36 T CA -0.298 61.397 62.100 -0.675 0.000 0.941 36 T CB 0.063 68.642 68.868 -0.483 0.000 1.026 36 T HN 0.395 nan 8.240 nan 0.000 0.533 37 R N 1.015 121.324 120.500 -0.317 0.000 2.500 37 R HA 0.746 5.086 4.340 0.000 0.000 0.275 37 R C 0.386 176.686 176.300 0.001 0.000 1.051 37 R CA 0.179 56.190 56.100 -0.149 0.000 1.088 37 R CB 1.126 31.381 30.300 -0.074 0.000 1.063 37 R HN 0.401 nan 8.270 nan 0.000 0.511 38 G N 0.153 109.015 108.800 0.102 0.000 2.667 38 G HA2 0.272 4.232 3.960 0.000 0.000 0.294 38 G HA3 0.272 4.232 3.960 0.000 0.000 0.294 38 G C -1.627 173.345 174.900 0.120 0.000 1.467 38 G CA -0.641 44.569 45.100 0.184 0.000 0.852 38 G HN 0.456 nan 8.290 nan 0.000 0.521 39 E N 0.184 120.435 120.200 0.086 0.000 2.197 39 E HA 0.501 4.851 4.350 0.000 0.000 0.281 39 E C -0.204 176.422 176.600 0.044 0.000 0.995 39 E CA -0.592 55.840 56.400 0.054 0.000 0.808 39 E CB 1.743 31.464 29.700 0.036 0.000 1.093 39 E HN 0.258 nan 8.360 nan 0.000 0.394 40 V N 6.527 126.461 119.914 0.035 0.000 2.455 40 V HA 0.048 4.168 4.120 0.000 0.000 0.273 40 V C 0.980 177.080 176.094 0.009 0.000 1.045 40 V CA 0.155 62.466 62.300 0.019 0.000 0.976 40 V CB 0.811 32.645 31.823 0.019 0.000 0.993 40 V HN 0.758 nan 8.190 nan 0.000 0.475 41 L N 3.741 124.964 121.223 -0.001 0.000 2.349 41 L HA 0.573 4.913 4.340 0.000 0.000 0.200 41 L C 0.995 177.861 176.870 -0.006 0.000 1.064 41 L CA 0.954 55.792 54.840 -0.003 0.000 0.821 41 L CB -0.073 41.981 42.059 -0.007 0.000 1.027 41 L HN 0.729 nan 8.230 nan 0.000 0.476 42 A N -0.656 122.157 122.820 -0.012 0.000 2.566 42 A HA 0.772 5.092 4.320 0.000 0.000 0.292 42 A C -1.376 176.200 177.584 -0.013 0.000 1.112 42 A CA -0.435 51.595 52.037 -0.012 0.000 0.707 42 A CB 1.870 20.861 19.000 -0.015 0.000 1.302 42 A HN -0.184 nan 8.150 nan 0.000 0.409 43 V N 0.177 120.087 119.914 -0.008 0.000 2.789 43 V HA 0.703 4.823 4.120 0.000 0.000 0.311 43 V C 0.729 176.823 176.094 0.000 0.000 1.073 43 V CA -0.168 62.131 62.300 -0.002 0.000 0.921 43 V CB 1.961 33.786 31.823 0.004 0.000 1.009 43 V HN 1.369 nan 8.190 nan 0.000 0.426 44 G N 1.487 110.291 108.800 0.006 0.000 2.448 44 G HA2 0.273 4.233 3.960 0.000 0.000 0.285 44 G HA3 0.273 4.233 3.960 0.000 0.000 0.285 44 G C 0.718 175.642 174.900 0.040 0.000 1.176 44 G CA -0.431 44.681 45.100 0.019 0.000 0.852 44 G HN 0.685 nan 8.290 nan 0.000 0.530 45 N N 0.568 119.300 118.700 0.053 0.000 2.089 45 N HA -0.123 4.617 4.740 0.000 0.000 0.198 45 N C 1.219 176.758 175.510 0.047 0.000 1.017 45 N CA 1.970 55.051 53.050 0.051 0.000 0.880 45 N CB -0.233 38.293 38.487 0.064 0.000 1.042 45 N HN 1.133 nan 8.380 nan 0.000 0.446 46 G N -0.889 107.955 108.800 0.072 0.000 2.333 46 G HA2 -0.023 3.937 3.960 0.000 0.000 0.330 46 G HA3 -0.023 3.937 3.960 0.000 0.000 0.330 46 G C -1.084 173.836 174.900 0.033 0.000 1.465 46 G CA -0.833 44.297 45.100 0.049 0.000 0.996 46 G HN 0.211 nan 8.290 nan 0.000 0.655 47 R N 0.038 120.547 120.500 0.016 0.000 2.583 47 R HA 0.122 4.462 4.340 0.000 0.000 0.274 47 R C 1.062 177.307 176.300 -0.091 0.000 0.998 47 R CA 0.210 56.295 56.100 -0.025 0.000 1.081 47 R CB 0.014 30.311 30.300 -0.005 0.000 0.940 47 R HN 0.457 nan 8.270 nan 0.000 0.413 48 I N 4.178 124.637 120.570 -0.185 0.000 3.462 48 I HA -0.054 4.116 4.170 0.000 0.000 0.290 48 I C 1.037 177.089 176.117 -0.108 0.000 1.236 48 I CA -0.091 61.098 61.300 -0.186 0.000 1.418 48 I CB -0.003 37.804 38.000 -0.322 0.000 1.102 48 I HN 0.551 nan 8.210 nan 0.000 0.441 49 L N 2.369 123.543 121.223 -0.083 0.000 2.685 49 L HA -0.219 4.121 4.340 0.000 0.000 0.305 49 L C 1.101 177.949 176.870 -0.037 0.000 1.258 49 L CA 1.105 55.916 54.840 -0.048 0.000 0.876 49 L CB -0.056 41.987 42.059 -0.027 0.000 1.124 49 L HN 0.421 nan 8.230 nan 0.000 0.507 50 E N 2.346 122.529 120.200 -0.028 0.000 2.553 50 E HA -0.342 4.008 4.350 0.000 0.000 0.264 50 E C 0.752 177.338 176.600 -0.024 0.000 1.068 50 E CA 0.571 56.958 56.400 -0.021 0.000 0.774 50 E CB -0.545 29.145 29.700 -0.016 0.000 1.349 50 E HN 0.939 nan 8.360 nan 0.000 0.404 51 N N -1.161 117.521 118.700 -0.030 0.000 2.255 51 N HA -0.280 4.460 4.740 0.000 0.000 0.167 51 N C 0.414 175.907 175.510 -0.028 0.000 0.511 51 N CA 2.918 55.951 53.050 -0.028 0.000 1.462 51 N CB -1.633 36.842 38.487 -0.019 0.000 1.370 51 N HN 0.631 nan 8.380 nan 0.000 0.407 52 G N 1.198 109.986 108.800 -0.020 0.000 2.349 52 G HA2 0.238 4.198 3.960 0.000 0.000 0.279 52 G HA3 0.238 4.198 3.960 0.000 0.000 0.279 52 G C -0.110 174.778 174.900 -0.019 0.000 0.739 52 G CA 1.479 46.569 45.100 -0.017 0.000 1.132 52 G HN 0.931 nan 8.290 nan 0.000 0.306 53 E N -0.408 119.780 120.200 -0.020 0.000 9.220 53 E HA -0.168 4.182 4.350 0.000 0.000 0.468 53 E C -0.472 176.110 176.600 -0.030 0.000 1.430 53 E CA 0.911 57.299 56.400 -0.021 0.000 2.492 53 E CB -0.736 28.955 29.700 -0.014 0.000 1.039 53 E HN 0.829 nan 8.360 nan 0.000 0.325 54 V N 1.099 120.997 119.914 -0.027 0.000 2.555 54 V HA 0.276 4.396 4.120 0.000 0.000 0.283 54 V C -0.461 175.622 176.094 -0.019 0.000 1.020 54 V CA -0.745 61.535 62.300 -0.034 0.000 0.883 54 V CB 1.366 33.166 31.823 -0.038 0.000 1.030 54 V HN 0.573 nan 8.190 nan 0.000 0.448 55 K N 5.438 125.828 120.400 -0.017 0.000 2.249 55 K HA 0.527 4.847 4.320 0.000 0.000 0.280 55 K C -2.619 173.981 176.600 0.001 0.000 1.033 55 K CA -1.323 54.960 56.287 -0.006 0.000 0.946 55 K CB 1.614 34.111 32.500 -0.005 0.000 1.005 55 K HN 0.310 nan 8.250 nan 0.000 0.469 56 P HA 0.087 nan 4.420 nan 0.000 0.272 56 P C -0.212 177.096 177.300 0.012 0.000 1.254 56 P CA -0.355 62.752 63.100 0.010 0.000 0.795 56 P CB 0.572 32.277 31.700 0.009 0.000 1.022 57 L N 0.366 121.598 121.223 0.015 0.000 2.375 57 L HA 0.256 4.596 4.340 0.000 0.000 0.268 57 L C 0.941 177.819 176.870 0.014 0.000 1.058 57 L CA -0.232 54.617 54.840 0.016 0.000 0.803 57 L CB 0.370 42.439 42.059 0.018 0.000 1.212 57 L HN 0.207 nan 8.230 nan 0.000 0.451 58 D N -0.115 120.294 120.400 0.015 0.000 2.328 58 D HA 0.059 4.699 4.640 0.000 0.000 0.221 58 D C -0.105 176.205 176.300 0.016 0.000 1.072 58 D CA 0.257 54.266 54.000 0.015 0.000 0.850 58 D CB 0.382 41.190 40.800 0.015 0.000 0.922 58 D HN 0.215 nan 8.370 nan 0.000 0.516 59 V N -1.009 118.916 119.914 0.017 0.000 2.483 59 V HA 0.507 4.627 4.120 0.000 0.000 0.295 59 V C -0.125 175.978 176.094 0.015 0.000 1.035 59 V CA -1.081 61.230 62.300 0.018 0.000 0.896 59 V CB 1.784 33.621 31.823 0.023 0.000 0.986 59 V HN -0.049 nan 8.190 nan 0.000 0.447 60 K N 3.080 123.488 120.400 0.014 0.000 2.168 60 K HA 0.693 5.013 4.320 0.000 0.000 0.239 60 K C -0.652 175.954 176.600 0.011 0.000 0.999 60 K CA -0.829 55.464 56.287 0.011 0.000 0.900 60 K CB 1.865 34.371 32.500 0.010 0.000 1.111 60 K HN 0.489 nan 8.250 nan 0.000 0.452 61 V N 1.569 121.488 119.914 0.008 0.000 2.420 61 V HA 0.158 4.278 4.120 0.000 0.000 0.274 61 V C 1.235 177.334 176.094 0.009 0.000 1.003 61 V CA 1.451 63.755 62.300 0.007 0.000 1.092 61 V CB -0.612 31.213 31.823 0.004 0.000 1.002 61 V HN 1.145 nan 8.190 nan 0.000 0.473 62 G N 3.388 112.195 108.800 0.011 0.000 2.192 62 G HA2 -0.153 3.807 3.960 0.000 0.000 0.193 62 G HA3 -0.153 3.807 3.960 0.000 0.000 0.193 62 G C -0.105 174.805 174.900 0.017 0.000 0.999 62 G CA -0.239 44.869 45.100 0.013 0.000 0.659 62 G HN 0.612 nan 8.290 nan 0.000 0.503 63 D N 0.306 120.718 120.400 0.019 0.000 2.368 63 D HA 0.418 5.058 4.640 0.000 0.000 0.240 63 D C 0.949 177.268 176.300 0.031 0.000 1.169 63 D CA 0.406 54.420 54.000 0.023 0.000 0.906 63 D CB 0.925 41.740 40.800 0.025 0.000 1.187 63 D HN 0.342 nan 8.370 nan 0.000 0.435 64 I N 0.835 121.422 120.570 0.029 0.000 2.336 64 I HA 0.256 4.426 4.170 0.000 0.000 0.292 64 I C 0.012 176.154 176.117 0.042 0.000 0.991 64 I CA -0.780 60.541 61.300 0.034 0.000 1.227 64 I CB 1.442 39.455 38.000 0.022 0.000 1.366 64 I HN 0.005 nan 8.210 nan 0.000 0.466 65 V N 4.044 123.997 119.914 0.065 0.000 2.789 65 V HA 0.603 4.723 4.120 0.000 0.000 0.311 65 V C -0.487 175.646 176.094 0.066 0.000 1.073 65 V CA -0.832 61.517 62.300 0.082 0.000 0.921 65 V CB 1.938 33.839 31.823 0.129 0.000 1.009 65 V HN 0.532 nan 8.190 nan 0.000 0.426 66 I N 5.156 125.739 120.570 0.023 0.000 2.325 66 I HA 0.542 4.712 4.170 0.000 0.000 0.291 66 I C -0.149 175.977 176.117 0.015 0.000 1.019 66 I CA -0.121 61.139 61.300 -0.067 0.000 1.302 66 I CB 0.784 38.746 38.000 -0.065 0.000 1.401 66 I HN 0.793 nan 8.210 nan 0.000 0.485 67 F N 4.443 124.396 119.950 0.005 0.000 2.572 67 F HA 0.487 5.014 4.527 -0.000 0.000 0.342 67 F C -0.060 175.744 175.800 0.008 0.000 1.064 67 F CA -1.294 56.710 58.000 0.006 0.000 1.008 67 F CB 0.721 39.724 39.000 0.005 0.000 1.303 67 F HN 0.341 nan 8.300 nan 0.000 0.492 68 N N 1.588 120.486 118.700 0.330 0.000 2.437 68 N HA 0.015 4.755 4.740 0.000 0.000 0.243 68 N C -1.315 174.425 175.510 0.384 0.000 1.041 68 N CA -0.300 52.887 53.050 0.229 0.000 0.940 68 N CB 0.304 38.873 38.487 0.138 0.000 1.133 68 N HN 0.691 nan 8.380 nan 0.000 0.506 69 D N 3.196 123.813 120.400 0.361 0.000 2.342 69 D HA 0.319 4.959 4.640 0.000 0.000 0.260 69 D C 0.011 176.416 176.300 0.174 0.000 1.278 69 D CA 0.444 54.656 54.000 0.353 0.000 0.910 69 D CB 0.604 41.595 40.800 0.318 0.000 1.079 69 D HN 0.764 nan 8.370 nan 0.000 0.496 70 G N 2.479 111.362 108.800 0.139 0.000 2.753 70 G HA2 -0.003 3.957 3.960 0.000 0.000 0.303 70 G HA3 -0.003 3.957 3.960 0.000 0.000 0.303 70 G C -0.003 174.959 174.900 0.105 0.000 1.242 70 G CA -0.532 44.641 45.100 0.122 0.000 0.810 70 G HN 0.376 nan 8.290 nan 0.000 0.515 71 Y N 1.010 121.325 120.300 0.025 0.000 2.224 71 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 71 Y C 2.655 178.556 175.900 0.003 0.000 1.146 71 Y CA 2.717 60.825 58.100 0.013 0.000 1.182 71 Y CB -0.160 38.307 38.460 0.011 0.000 0.983 71 Y HN 0.489 nan 8.280 nan 0.000 0.524 72 G N -0.311 108.569 108.800 0.133 0.000 2.479 72 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 72 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 72 G C 0.328 175.192 174.900 -0.061 0.000 1.115 72 G CA 0.904 46.038 45.100 0.056 0.000 0.757 72 G HN 0.158 nan 8.290 nan 0.000 0.560 73 V N 0.924 120.777 119.914 -0.101 0.000 2.539 73 V HA 0.451 4.571 4.120 0.000 0.000 0.292 73 V C -0.221 175.774 176.094 -0.165 0.000 1.045 73 V CA -0.753 61.459 62.300 -0.146 0.000 0.945 73 V CB 1.635 33.364 31.823 -0.157 0.000 0.993 73 V HN 0.128 nan 8.190 nan 0.000 0.464 74 K N 1.832 122.141 120.400 -0.152 0.000 2.395 74 K HA 0.608 4.928 4.320 0.000 0.000 0.247 74 K C -0.788 175.748 176.600 -0.107 0.000 0.973 74 K CA -0.628 55.578 56.287 -0.135 0.000 0.828 74 K CB 2.307 34.732 32.500 -0.125 0.000 1.272 74 K HN 0.527 nan 8.250 nan 0.000 0.439 75 S N 1.183 116.831 115.700 -0.086 0.000 2.442 75 S HA 0.343 4.813 4.470 0.000 0.000 0.297 75 S C -0.805 173.764 174.600 -0.053 0.000 1.131 75 S CA -0.419 57.743 58.200 -0.062 0.000 1.092 75 S CB 0.504 63.676 63.200 -0.046 0.000 0.998 75 S HN 0.402 nan 8.310 nan 0.000 0.478 76 E N 2.247 122.419 120.200 -0.046 0.000 2.450 76 E HA 0.487 4.838 4.350 0.000 0.000 0.272 76 E C -1.327 175.256 176.600 -0.029 0.000 0.967 76 E CA -0.801 55.576 56.400 -0.039 0.000 0.818 76 E CB 1.807 31.480 29.700 -0.044 0.000 1.401 76 E HN 0.401 nan 8.360 nan 0.000 0.450 77 K N 0.897 121.282 120.400 -0.025 0.000 2.545 77 K HA 0.498 4.818 4.320 0.000 0.000 0.252 77 K C -1.374 175.215 176.600 -0.018 0.000 0.948 77 K CA -0.252 56.024 56.287 -0.019 0.000 0.827 77 K CB 0.912 33.402 32.500 -0.016 0.000 1.128 77 K HN 0.250 nan 8.250 nan 0.000 0.429 78 I N 4.034 124.595 120.570 -0.016 0.000 2.411 78 I HA 0.215 4.385 4.170 0.000 0.000 0.284 78 I C -0.324 175.786 176.117 -0.011 0.000 1.012 78 I CA -0.036 61.256 61.300 -0.015 0.000 1.119 78 I CB 1.716 39.707 38.000 -0.017 0.000 1.261 78 I HN 0.765 nan 8.210 nan 0.000 0.448 79 D N 4.141 124.535 120.400 -0.010 0.000 3.077 79 D HA -0.290 4.350 4.640 0.000 0.000 0.217 79 D C 0.112 176.408 176.300 -0.007 0.000 1.162 79 D CA 0.953 54.949 54.000 -0.008 0.000 0.943 79 D CB -0.810 39.986 40.800 -0.006 0.000 1.122 79 D HN 0.878 nan 8.370 nan 0.000 0.413 80 N N 0.186 118.881 118.700 -0.007 0.000 2.929 80 N HA -0.161 4.579 4.740 0.000 0.000 0.249 80 N C -1.036 174.471 175.510 -0.005 0.000 1.095 80 N CA 0.960 54.007 53.050 -0.006 0.000 0.670 80 N CB -0.542 37.942 38.487 -0.005 0.000 0.968 80 N HN 0.407 nan 8.380 nan 0.000 0.564 81 E N 0.266 120.462 120.200 -0.006 0.000 2.331 81 E HA 0.298 4.648 4.350 0.000 0.000 0.275 81 E C -1.004 175.593 176.600 -0.006 0.000 0.895 81 E CA -0.603 55.794 56.400 -0.004 0.000 0.753 81 E CB 1.024 30.722 29.700 -0.003 0.000 1.216 81 E HN 0.044 nan 8.360 nan 0.000 0.434 82 E N 1.870 122.068 120.200 -0.002 0.000 2.029 82 E HA 0.173 4.523 4.350 0.000 0.000 0.276 82 E C -0.636 175.961 176.600 -0.005 0.000 1.163 82 E CA -0.109 56.289 56.400 -0.003 0.000 0.909 82 E CB 0.305 30.008 29.700 0.004 0.000 1.046 82 E HN 0.331 nan 8.360 nan 0.000 0.406 83 V N 0.899 120.803 119.914 -0.017 0.000 2.680 83 V HA 0.612 4.732 4.120 0.000 0.000 0.309 83 V C -0.524 175.538 176.094 -0.053 0.000 1.052 83 V CA -1.177 61.105 62.300 -0.029 0.000 0.908 83 V CB 1.629 33.434 31.823 -0.030 0.000 1.001 83 V HN 0.208 nan 8.190 nan 0.000 0.431 84 L N 4.296 125.470 121.223 -0.082 0.000 2.333 84 L HA 0.681 5.021 4.340 0.000 0.000 0.269 84 L C -0.319 176.457 176.870 -0.155 0.000 1.010 84 L CA -0.736 54.023 54.840 -0.136 0.000 0.818 84 L CB 1.494 43.427 42.059 -0.210 0.000 1.306 84 L HN 0.598 nan 8.230 nan 0.000 0.430 85 I N 4.192 124.669 120.570 -0.155 0.000 2.495 85 I HA 0.400 4.570 4.170 0.000 0.000 0.277 85 I C -0.315 175.714 176.117 -0.147 0.000 1.045 85 I CA -0.201 61.019 61.300 -0.133 0.000 1.135 85 I CB 0.809 38.750 38.000 -0.097 0.000 1.241 85 I HN 0.603 nan 8.210 nan 0.000 0.469 86 M N 3.684 123.181 119.600 -0.171 0.000 2.761 86 M HA 0.666 5.146 4.480 0.000 0.000 0.305 86 M C -0.284 175.966 176.300 -0.084 0.000 1.235 86 M CA -0.460 54.757 55.300 -0.137 0.000 0.850 86 M CB 1.781 34.265 32.600 -0.193 0.000 1.744 86 M HN 0.374 nan 8.290 nan 0.000 0.480 87 S N -0.388 115.286 115.700 -0.043 0.000 2.652 87 S HA 0.232 4.702 4.470 0.000 0.000 0.270 87 S C 0.737 175.334 174.600 -0.006 0.000 1.243 87 S CA -0.124 58.068 58.200 -0.013 0.000 0.999 87 S CB 1.383 64.590 63.200 0.011 0.000 0.973 87 S HN 0.863 nan 8.310 nan 0.000 0.544 88 E N 1.064 121.269 120.200 0.008 0.000 2.160 88 E HA -0.159 4.191 4.350 0.000 0.000 0.195 88 E C 1.714 178.331 176.600 0.029 0.000 0.991 88 E CA 1.377 57.789 56.400 0.019 0.000 0.810 88 E CB -0.377 29.336 29.700 0.021 0.000 0.742 88 E HN 0.777 nan 8.360 nan 0.000 0.466 89 S N 1.032 116.749 115.700 0.028 0.000 2.423 89 S HA -0.185 4.285 4.470 0.000 0.000 0.238 89 S C 1.216 175.843 174.600 0.045 0.000 1.028 89 S CA 1.460 59.681 58.200 0.034 0.000 1.000 89 S CB -0.145 63.075 63.200 0.033 0.000 0.797 89 S HN 0.361 nan 8.310 nan 0.000 0.487 90 D N 0.299 120.727 120.400 0.046 0.000 2.346 90 D HA 0.198 4.838 4.640 0.000 0.000 0.206 90 D C 0.416 176.785 176.300 0.115 0.000 1.001 90 D CA 0.184 54.228 54.000 0.072 0.000 0.871 90 D CB 0.191 41.019 40.800 0.046 0.000 0.943 90 D HN 0.368 nan 8.370 nan 0.000 0.518 91 I N 1.879 122.503 120.570 0.090 0.000 2.416 91 I HA 0.058 4.228 4.170 0.000 0.000 0.288 91 I C 1.425 177.595 176.117 0.089 0.000 1.051 91 I CA -0.123 61.248 61.300 0.118 0.000 1.375 91 I CB 1.538 39.589 38.000 0.085 0.000 1.407 91 I HN -0.220 nan 8.210 nan 0.000 0.516 92 L N 5.782 127.060 121.223 0.091 0.000 2.388 92 L HA 0.415 4.755 4.340 0.000 0.000 0.209 92 L C 0.796 177.689 176.870 0.039 0.000 1.061 92 L CA 0.314 55.187 54.840 0.056 0.000 0.834 92 L CB -0.001 42.084 42.059 0.044 0.000 1.029 92 L HN 0.749 nan 8.230 nan 0.000 0.473 93 A N -0.274 122.570 122.820 0.039 0.000 2.581 93 A HA 0.731 5.051 4.320 0.000 0.000 0.290 93 A C -1.633 175.969 177.584 0.030 0.000 1.119 93 A CA -0.425 51.628 52.037 0.026 0.000 0.670 93 A CB 1.280 20.288 19.000 0.013 0.000 1.280 93 A HN -0.009 nan 8.150 nan 0.000 0.425 94 I N 0.953 121.536 120.570 0.022 0.000 2.447 94 I HA 0.368 4.538 4.170 0.000 0.000 0.287 94 I C -0.750 175.375 176.117 0.013 0.000 1.023 94 I CA -0.963 60.351 61.300 0.022 0.000 1.083 94 I CB 2.017 40.030 38.000 0.022 0.000 1.245 94 I HN 0.336 nan 8.210 nan 0.000 0.434 95 V N 6.748 126.669 119.914 0.011 0.000 2.427 95 V HA 0.205 4.325 4.120 0.000 0.000 0.268 95 V C 0.298 176.396 176.094 0.007 0.000 1.046 95 V CA 0.057 62.359 62.300 0.005 0.000 0.970 95 V CB 0.364 32.186 31.823 -0.001 0.000 1.001 95 V HN 0.798 nan 8.190 nan 0.000 0.476 96 E N 3.363 123.566 120.200 0.005 0.000 2.989 96 E HA 0.826 5.176 4.350 0.000 0.000 0.182 96 E C 0.415 177.017 176.600 0.003 0.000 0.730 96 E CA -0.474 55.929 56.400 0.005 0.000 1.204 96 E CB 0.604 30.307 29.700 0.006 0.000 1.863 96 E HN 0.876 nan 8.360 nan 0.000 0.366 97 A N 0.000 122.822 122.820 0.003 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.002 0.000 0.836 97 A CB 0.000 19.001 19.000 0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486