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_P 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 1.194 119.888 118.700 -0.010 0.000 2.478 2 N HA 0.813 5.553 4.740 0.000 0.000 0.275 2 N C -1.084 174.417 175.510 -0.015 0.000 1.221 2 N CA -0.339 52.704 53.050 -0.012 0.000 0.979 2 N CB 1.431 39.912 38.487 -0.010 0.000 1.202 2 N HN 0.665 nan 8.380 nan 0.000 0.564 3 I N -1.949 118.610 120.570 -0.018 0.000 2.707 3 I HA 0.524 4.694 4.170 0.000 0.000 0.309 3 I C 0.130 176.233 176.117 -0.023 0.000 1.001 3 I CA -0.841 60.445 61.300 -0.023 0.000 1.129 3 I CB 1.060 39.044 38.000 -0.027 0.000 1.308 3 I HN 0.586 nan 8.210 nan 0.000 0.466 4 R N 3.766 124.249 120.500 -0.029 0.000 2.576 4 R HA 0.511 4.851 4.340 0.000 0.000 0.283 4 R C -2.758 173.517 176.300 -0.041 0.000 1.493 4 R CA -1.459 54.623 56.100 -0.029 0.000 1.170 4 R CB 0.757 31.043 30.300 -0.024 0.000 1.189 4 R HN 0.533 nan 8.270 nan 0.000 0.542 5 P HA 0.039 nan 4.420 nan 0.000 0.271 5 P C -0.607 176.647 177.300 -0.077 0.000 1.216 5 P CA -0.382 62.683 63.100 -0.058 0.000 0.776 5 P CB 0.834 32.507 31.700 -0.046 0.000 0.881 6 L N 4.946 126.088 121.223 -0.134 0.000 2.313 6 L HA 0.115 4.455 4.340 0.000 0.000 0.282 6 L C 0.521 177.226 176.870 -0.275 0.000 1.092 6 L CA -0.198 54.485 54.840 -0.261 0.000 0.831 6 L CB -0.677 41.158 42.059 -0.373 0.000 1.159 6 L HN 0.745 nan 8.230 nan 0.000 0.442 7 H N 3.515 122.580 119.070 -0.008 0.000 2.750 7 H HA -0.225 4.331 4.556 0.000 0.000 0.236 7 H C 0.817 176.141 175.328 -0.006 0.000 0.693 7 H CA 1.110 57.154 56.048 -0.006 0.000 1.469 7 H CB -0.752 29.008 29.762 -0.004 0.000 1.285 7 H HN 0.864 nan 8.280 nan 0.000 0.448 8 D N 0.688 121.173 120.400 0.141 0.000 2.034 8 D HA -0.235 4.405 4.640 0.000 0.000 0.191 8 D C -0.282 176.043 176.300 0.043 0.000 1.386 8 D CA 0.977 55.033 54.000 0.093 0.000 1.458 8 D CB -0.694 40.181 40.800 0.125 0.000 1.379 8 D HN 0.635 nan 8.370 nan 0.000 0.579 9 R N 0.796 121.307 120.500 0.019 0.000 2.543 9 R HA 0.497 4.837 4.340 0.000 0.000 0.277 9 R C 0.136 176.421 176.300 -0.024 0.000 1.074 9 R CA -0.112 55.977 56.100 -0.018 0.000 1.076 9 R CB 1.021 31.293 30.300 -0.046 0.000 0.993 9 R HN 0.122 nan 8.270 nan 0.000 0.459 10 V N 4.234 124.125 119.914 -0.039 0.000 2.604 10 V HA 0.462 4.582 4.120 0.000 0.000 0.305 10 V C 0.511 176.565 176.094 -0.066 0.000 1.043 10 V CA -0.780 61.495 62.300 -0.042 0.000 0.888 10 V CB 2.154 33.956 31.823 -0.035 0.000 0.995 10 V HN 0.556 nan 8.190 nan 0.000 0.429 11 I N 5.226 125.765 120.570 -0.053 0.000 2.307 11 I HA 0.531 4.701 4.170 0.000 0.000 0.289 11 I C -0.194 175.892 176.117 -0.051 0.000 1.021 11 I CA -0.491 60.773 61.300 -0.060 0.000 1.224 11 I CB 1.548 39.520 38.000 -0.046 0.000 1.376 11 I HN 0.601 nan 8.210 nan 0.000 0.470 12 V N 4.069 123.938 119.914 -0.074 0.000 3.074 12 V HA 0.686 4.806 4.120 0.000 0.000 0.314 12 V C -0.784 175.291 176.094 -0.032 0.000 1.117 12 V CA -0.849 61.423 62.300 -0.046 0.000 1.014 12 V CB 2.051 33.837 31.823 -0.061 0.000 1.057 12 V HN 0.782 nan 8.190 nan 0.000 0.438 13 K N 2.403 122.813 120.400 0.018 0.000 2.324 13 K HA 0.623 4.943 4.320 0.000 0.000 0.253 13 K C -0.513 176.140 176.600 0.089 0.000 0.932 13 K CA -0.854 55.454 56.287 0.034 0.000 0.799 13 K CB 2.564 35.077 32.500 0.022 0.000 1.154 13 K HN 0.852 nan 8.250 nan 0.000 0.425 14 R N 2.116 122.676 120.500 0.099 0.000 2.637 14 R HA 0.198 4.538 4.340 0.000 0.000 0.269 14 R C -0.229 176.120 176.300 0.082 0.000 1.089 14 R CA -0.043 56.142 56.100 0.142 0.000 1.177 14 R CB 0.798 31.181 30.300 0.139 0.000 1.091 14 R HN 0.687 nan 8.270 nan 0.000 0.540 15 K N 0.860 121.298 120.400 0.064 0.000 2.296 15 K HA 0.227 4.547 4.320 0.000 0.000 0.243 15 K C -0.758 175.851 176.600 0.016 0.000 1.082 15 K CA -0.927 55.378 56.287 0.030 0.000 0.929 15 K CB 0.503 33.013 32.500 0.017 0.000 1.353 15 K HN 0.447 nan 8.250 nan 0.000 0.536 16 E N 1.928 122.131 120.200 0.005 0.000 2.328 16 E HA 0.023 4.373 4.350 0.000 0.000 0.265 16 E C -0.271 176.327 176.600 -0.003 0.000 1.057 16 E CA 0.037 56.438 56.400 0.002 0.000 0.916 16 E CB 0.200 29.900 29.700 -0.000 0.000 0.993 16 E HN 0.236 nan 8.360 nan 0.000 0.446 17 V N 4.907 124.821 119.914 0.001 0.000 2.734 17 V HA -0.184 3.936 4.120 0.000 0.000 0.230 17 V C 0.801 176.892 176.094 -0.004 0.000 1.074 17 V CA 1.056 63.356 62.300 -0.000 0.000 1.264 17 V CB -1.850 29.976 31.823 0.005 0.000 1.164 17 V HN 0.795 nan 8.190 nan 0.000 0.489 18 E N 1.324 121.518 120.200 -0.010 0.000 2.313 18 E HA -0.158 4.192 4.350 0.000 0.000 0.190 18 E C 0.413 177.007 176.600 -0.009 0.000 1.406 18 E CA 0.412 56.805 56.400 -0.011 0.000 0.668 18 E CB -0.662 29.032 29.700 -0.009 0.000 1.135 18 E HN 0.798 nan 8.360 nan 0.000 0.375 19 T N 2.442 116.990 114.554 -0.010 0.000 2.750 19 T HA -0.070 4.280 4.350 0.000 0.000 0.277 19 T C 0.510 175.206 174.700 -0.007 0.000 0.996 19 T CA 0.281 62.376 62.100 -0.007 0.000 1.195 19 T CB 0.202 69.065 68.868 -0.008 0.000 0.963 19 T HN 0.121 nan 8.240 nan 0.000 0.516 20 K N 3.410 123.807 120.400 -0.005 0.000 2.079 20 K HA 0.127 4.447 4.320 0.000 0.000 0.255 20 K C 1.039 177.636 176.600 -0.004 0.000 1.114 20 K CA -0.020 56.264 56.287 -0.004 0.000 1.056 20 K CB -0.152 32.346 32.500 -0.003 0.000 1.176 20 K HN 0.752 nan 8.250 nan 0.000 0.353 21 S N 0.187 115.884 115.700 -0.006 0.000 2.302 21 S HA 0.123 4.593 4.470 0.000 0.000 0.258 21 S C 0.572 175.168 174.600 -0.006 0.000 0.957 21 S CA -0.148 58.048 58.200 -0.005 0.000 1.330 21 S CB -0.223 62.974 63.200 -0.005 0.000 0.982 21 S HN 0.380 nan 8.310 nan 0.000 0.459 22 A N 1.730 124.545 122.820 -0.008 0.000 2.616 22 A HA 0.453 4.773 4.320 0.000 0.000 0.234 22 A C 1.725 179.304 177.584 -0.007 0.000 1.024 22 A CA 1.244 53.276 52.037 -0.009 0.000 0.758 22 A CB -1.204 17.789 19.000 -0.010 0.000 0.939 22 A HN 2.116 nan 8.150 nan 0.000 0.510 23 G N 1.137 109.932 108.800 -0.007 0.000 2.420 23 G HA2 0.172 4.132 3.960 0.000 0.000 0.221 23 G HA3 0.172 4.132 3.960 0.000 0.000 0.221 23 G C 1.406 176.303 174.900 -0.005 0.000 1.117 23 G CA 1.029 46.125 45.100 -0.006 0.000 0.657 23 G HN 2.893 nan 8.290 nan 0.000 0.512 24 G N -0.437 108.360 108.800 -0.005 0.000 2.104 24 G HA2 0.205 4.165 3.960 0.000 0.000 0.055 24 G HA3 0.205 4.165 3.960 0.000 0.000 0.055 24 G C 0.895 175.793 174.900 -0.004 0.000 0.815 24 G CA 0.325 45.422 45.100 -0.004 0.000 1.125 24 G HN 0.868 nan 8.290 nan 0.000 0.379 25 I N 1.613 122.181 120.570 -0.003 0.000 2.546 25 I HA 0.085 4.255 4.170 0.000 0.000 0.255 25 I C 0.865 176.981 176.117 -0.003 0.000 1.163 25 I CA 0.566 61.864 61.300 -0.003 0.000 1.457 25 I CB -0.078 37.921 38.000 -0.002 0.000 1.092 25 I HN -0.009 nan 8.210 nan 0.000 0.434 26 V N 3.135 123.047 119.914 -0.003 0.000 2.455 26 V HA 0.034 4.154 4.120 0.000 0.000 0.273 26 V C 0.204 176.296 176.094 -0.003 0.000 1.045 26 V CA -0.272 62.026 62.300 -0.003 0.000 0.976 26 V CB 1.179 33.000 31.823 -0.003 0.000 0.993 26 V HN 0.130 nan 8.190 nan 0.000 0.475 27 L N 5.154 126.376 121.223 -0.003 0.000 2.423 27 L HA 0.157 4.497 4.340 0.000 0.000 0.249 27 L C 1.234 178.103 176.870 -0.003 0.000 1.276 27 L CA 0.517 55.356 54.840 -0.003 0.000 1.199 27 L CB 0.042 42.099 42.059 -0.002 0.000 1.407 27 L HN 0.787 nan 8.230 nan 0.000 0.410 28 T N 1.172 115.723 114.554 -0.004 0.000 2.576 28 T HA 0.092 4.442 4.350 0.000 0.000 0.251 28 T C 1.055 175.753 174.700 -0.004 0.000 1.050 28 T CA -0.040 62.058 62.100 -0.004 0.000 1.286 28 T CB -0.436 68.429 68.868 -0.005 0.000 1.028 28 T HN 0.662 nan 8.240 nan 0.000 0.509 29 G N 4.584 113.382 108.800 -0.003 0.000 2.484 29 G HA2 0.237 4.197 3.960 0.000 0.000 0.235 29 G HA3 0.237 4.197 3.960 0.000 0.000 0.235 29 G C 0.253 175.152 174.900 -0.002 0.000 1.282 29 G CA -0.641 44.458 45.100 -0.002 0.000 0.857 29 G HN 0.839 nan 8.290 nan 0.000 0.571 30 S N 0.321 116.020 115.700 -0.002 0.000 2.596 30 S HA 0.216 4.686 4.470 0.000 0.000 0.298 30 S C 1.263 175.862 174.600 -0.001 0.000 1.255 30 S CA 0.286 58.485 58.200 -0.002 0.000 1.083 30 S CB 0.521 63.721 63.200 -0.000 0.000 0.837 30 S HN 0.998 nan 8.310 nan 0.000 0.499 31 A N 4.073 126.891 122.820 -0.002 0.000 2.462 31 A HA 0.621 4.941 4.320 0.000 0.000 0.261 31 A C 0.940 178.524 177.584 -0.001 0.000 1.323 31 A CA 0.278 52.314 52.037 -0.002 0.000 0.913 31 A CB -0.752 18.246 19.000 -0.003 0.000 1.028 31 A HN 1.897 nan 8.150 nan 0.000 0.511 32 A N -1.569 121.251 122.820 0.000 0.000 2.546 32 A HA 0.284 4.604 4.320 0.000 0.000 0.295 32 A C 0.340 177.925 177.584 0.002 0.000 1.455 32 A CA 0.932 52.970 52.037 0.002 0.000 0.730 32 A CB -1.821 17.181 19.000 0.003 0.000 1.111 32 A HN 2.341 nan 8.150 nan 0.000 0.411 33 A N -0.306 122.514 122.820 -0.000 0.000 2.594 33 A HA 0.861 5.181 4.320 0.000 0.000 0.295 33 A C -0.524 177.057 177.584 -0.004 0.000 1.071 33 A CA -0.043 51.993 52.037 -0.003 0.000 0.685 33 A CB 1.156 20.151 19.000 -0.008 0.000 1.285 33 A HN 1.161 nan 8.150 nan 0.000 0.405 34 K N -0.043 120.353 120.400 -0.006 0.000 2.258 34 K HA 0.727 5.047 4.320 0.000 0.000 0.236 34 K C 0.117 176.699 176.600 -0.030 0.000 1.008 34 K CA -0.290 55.994 56.287 -0.004 0.000 0.869 34 K CB 1.866 34.376 32.500 0.016 0.000 1.171 34 K HN 0.756 nan 8.250 nan 0.000 0.447 35 S N -0.644 115.037 115.700 -0.032 0.000 2.586 35 S HA 0.245 4.715 4.470 0.000 0.000 0.274 35 S C 0.235 174.721 174.600 -0.190 0.000 1.281 35 S CA -0.306 57.846 58.200 -0.080 0.000 1.035 35 S CB 0.521 63.691 63.200 -0.051 0.000 0.962 35 S HN 0.658 nan 8.310 nan 0.000 0.512 36 T N 1.663 116.034 114.554 -0.305 0.000 3.044 36 T HA 0.367 4.717 4.350 0.000 0.000 0.260 36 T C 0.436 174.708 174.700 -0.713 0.000 1.019 36 T CA -0.310 61.386 62.100 -0.672 0.000 0.921 36 T CB 0.077 68.656 68.868 -0.482 0.000 1.053 36 T HN 0.390 nan 8.240 nan 0.000 0.533 37 R N 0.977 121.287 120.500 -0.316 0.000 2.500 37 R HA 0.759 5.099 4.340 0.000 0.000 0.277 37 R C 0.361 176.665 176.300 0.007 0.000 1.026 37 R CA 0.159 56.170 56.100 -0.148 0.000 1.058 37 R CB 1.180 31.436 30.300 -0.074 0.000 1.078 37 R HN 0.397 nan 8.270 nan 0.000 0.509 38 G N 0.118 108.983 108.800 0.108 0.000 2.667 38 G HA2 0.258 4.218 3.960 0.000 0.000 0.294 38 G HA3 0.258 4.218 3.960 0.000 0.000 0.294 38 G C -1.623 173.349 174.900 0.120 0.000 1.467 38 G CA -0.656 44.554 45.100 0.184 0.000 0.852 38 G HN 0.456 nan 8.290 nan 0.000 0.521 39 E N 0.216 120.467 120.200 0.085 0.000 2.197 39 E HA 0.483 4.833 4.350 0.000 0.000 0.281 39 E C -0.109 176.517 176.600 0.044 0.000 0.995 39 E CA -0.556 55.876 56.400 0.053 0.000 0.808 39 E CB 1.634 31.355 29.700 0.035 0.000 1.093 39 E HN 0.259 nan 8.360 nan 0.000 0.394 40 V N 6.555 126.490 119.914 0.036 0.000 2.508 40 V HA 0.027 4.147 4.120 0.000 0.000 0.281 40 V C 1.022 177.122 176.094 0.010 0.000 1.041 40 V CA 0.207 62.518 62.300 0.020 0.000 1.016 40 V CB 0.831 32.666 31.823 0.021 0.000 0.984 40 V HN 0.756 nan 8.190 nan 0.000 0.478 41 L N 3.764 124.986 121.223 -0.000 0.000 2.349 41 L HA 0.570 4.910 4.340 0.000 0.000 0.200 41 L C 0.972 177.838 176.870 -0.006 0.000 1.064 41 L CA 0.957 55.795 54.840 -0.003 0.000 0.821 41 L CB -0.091 41.964 42.059 -0.007 0.000 1.027 41 L HN 0.731 nan 8.230 nan 0.000 0.476 42 A N -0.652 122.161 122.820 -0.012 0.000 2.566 42 A HA 0.770 5.090 4.320 0.000 0.000 0.292 42 A C -1.377 176.200 177.584 -0.012 0.000 1.112 42 A CA -0.436 51.595 52.037 -0.011 0.000 0.707 42 A CB 1.844 20.835 19.000 -0.015 0.000 1.302 42 A HN -0.187 nan 8.150 nan 0.000 0.409 43 V N 0.180 120.090 119.914 -0.007 0.000 2.789 43 V HA 0.715 4.835 4.120 0.000 0.000 0.311 43 V C 0.753 176.848 176.094 0.001 0.000 1.073 43 V CA -0.152 62.148 62.300 -0.001 0.000 0.921 43 V CB 1.975 33.801 31.823 0.005 0.000 1.009 43 V HN 1.373 nan 8.190 nan 0.000 0.426 44 G N 1.401 110.206 108.800 0.008 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 0.703 175.627 174.900 0.041 0.000 1.176 44 G CA -0.450 44.662 45.100 0.021 0.000 0.852 44 G HN 0.684 nan 8.290 nan 0.000 0.530 45 N N 0.502 119.235 118.700 0.055 0.000 2.069 45 N HA -0.105 4.635 4.740 0.000 0.000 0.196 45 N C 1.207 176.745 175.510 0.048 0.000 1.024 45 N CA 1.913 54.994 53.050 0.052 0.000 0.869 45 N CB -0.224 38.301 38.487 0.064 0.000 1.035 45 N HN 1.121 nan 8.380 nan 0.000 0.434 46 G N -0.732 108.112 108.800 0.072 0.000 2.317 46 G HA2 -0.035 3.925 3.960 0.000 0.000 0.445 46 G HA3 -0.035 3.925 3.960 0.000 0.000 0.445 46 G C -1.055 173.865 174.900 0.032 0.000 1.486 46 G CA -0.857 44.272 45.100 0.048 0.000 0.991 46 G HN 0.194 nan 8.290 nan 0.000 0.660 47 R N 0.117 120.627 120.500 0.016 0.000 2.523 47 R HA 0.076 4.416 4.340 0.000 0.000 0.281 47 R C 1.079 177.324 176.300 -0.090 0.000 0.969 47 R CA 0.302 56.388 56.100 -0.024 0.000 1.093 47 R CB 0.000 30.298 30.300 -0.005 0.000 0.917 47 R HN 0.462 nan 8.270 nan 0.000 0.408 48 I N 4.221 124.681 120.570 -0.184 0.000 3.462 48 I HA -0.056 4.114 4.170 0.000 0.000 0.290 48 I C 1.066 177.118 176.117 -0.107 0.000 1.236 48 I CA -0.084 61.105 61.300 -0.185 0.000 1.418 48 I CB 0.000 37.809 38.000 -0.319 0.000 1.102 48 I HN 0.555 nan 8.210 nan 0.000 0.441 49 L N 2.365 123.538 121.223 -0.083 0.000 2.685 49 L HA -0.224 4.116 4.340 0.000 0.000 0.305 49 L C 1.108 177.956 176.870 -0.036 0.000 1.258 49 L CA 1.103 55.914 54.840 -0.047 0.000 0.876 49 L CB -0.059 41.984 42.059 -0.026 0.000 1.124 49 L HN 0.425 nan 8.230 nan 0.000 0.507 50 E N 2.337 122.521 120.200 -0.028 0.000 2.553 50 E HA -0.346 4.004 4.350 0.000 0.000 0.264 50 E C 0.764 177.350 176.600 -0.023 0.000 1.068 50 E CA 0.581 56.969 56.400 -0.021 0.000 0.774 50 E CB -0.544 29.146 29.700 -0.016 0.000 1.349 50 E HN 0.938 nan 8.360 nan 0.000 0.404 51 N N -1.152 117.531 118.700 -0.029 0.000 2.635 51 N HA -0.283 4.457 4.740 0.000 0.000 0.174 51 N C 0.424 175.917 175.510 -0.028 0.000 0.435 51 N CA 2.936 55.970 53.050 -0.028 0.000 1.657 51 N CB -1.632 36.844 38.487 -0.019 0.000 1.371 51 N HN 0.631 nan 8.380 nan 0.000 0.396 52 G N 1.220 110.007 108.800 -0.020 0.000 2.349 52 G HA2 0.227 4.187 3.960 0.000 0.000 0.279 52 G HA3 0.227 4.187 3.960 0.000 0.000 0.279 52 G C -0.102 174.786 174.900 -0.019 0.000 0.739 52 G CA 1.506 46.596 45.100 -0.017 0.000 1.132 52 G HN 0.933 nan 8.290 nan 0.000 0.306 53 E N -0.468 119.720 120.200 -0.020 0.000 9.220 53 E HA -0.165 4.185 4.350 0.000 0.000 0.468 53 E C -0.477 176.105 176.600 -0.030 0.000 1.430 53 E CA 0.913 57.301 56.400 -0.020 0.000 2.492 53 E CB -0.728 28.964 29.700 -0.014 0.000 1.039 53 E HN 0.829 nan 8.360 nan 0.000 0.325 54 V N 1.138 121.037 119.914 -0.026 0.000 2.555 54 V HA 0.274 4.394 4.120 0.000 0.000 0.283 54 V C -0.443 175.640 176.094 -0.019 0.000 1.020 54 V CA -0.740 61.539 62.300 -0.034 0.000 0.883 54 V CB 1.350 33.150 31.823 -0.039 0.000 1.030 54 V HN 0.570 nan 8.190 nan 0.000 0.448 55 K N 5.469 125.859 120.400 -0.017 0.000 2.249 55 K HA 0.529 4.849 4.320 0.000 0.000 0.280 55 K C -2.588 174.013 176.600 0.001 0.000 1.033 55 K CA -1.307 54.976 56.287 -0.006 0.000 0.946 55 K CB 1.586 34.083 32.500 -0.005 0.000 1.005 55 K HN 0.314 nan 8.250 nan 0.000 0.469 56 P HA 0.083 nan 4.420 nan 0.000 0.274 56 P C -0.266 177.042 177.300 0.013 0.000 1.264 56 P CA -0.345 62.761 63.100 0.010 0.000 0.795 56 P CB 0.558 32.263 31.700 0.009 0.000 1.064 57 L N 0.158 121.391 121.223 0.016 0.000 2.344 57 L HA 0.274 4.614 4.340 0.000 0.000 0.272 57 L C 0.852 177.731 176.870 0.015 0.000 1.035 57 L CA -0.320 54.530 54.840 0.016 0.000 0.807 57 L CB 0.660 42.730 42.059 0.019 0.000 1.237 57 L HN 0.188 nan 8.230 nan 0.000 0.442 58 D N 0.109 120.519 120.400 0.016 0.000 2.328 58 D HA 0.056 4.696 4.640 0.000 0.000 0.221 58 D C -0.087 176.223 176.300 0.017 0.000 1.072 58 D CA 0.295 54.303 54.000 0.015 0.000 0.850 58 D CB 0.342 41.151 40.800 0.015 0.000 0.922 58 D HN 0.211 nan 8.370 nan 0.000 0.516 59 V N -1.160 118.765 119.914 0.018 0.000 2.513 59 V HA 0.510 4.630 4.120 0.000 0.000 0.299 59 V C -0.140 175.963 176.094 0.015 0.000 1.035 59 V CA -1.114 61.197 62.300 0.019 0.000 0.889 59 V CB 1.860 33.697 31.823 0.024 0.000 0.988 59 V HN -0.050 nan 8.190 nan 0.000 0.440 60 K N 2.971 123.380 120.400 0.015 0.000 2.139 60 K HA 0.696 5.016 4.320 0.000 0.000 0.243 60 K C -0.666 175.941 176.600 0.011 0.000 0.983 60 K CA -0.822 55.472 56.287 0.012 0.000 0.890 60 K CB 1.897 34.403 32.500 0.010 0.000 1.090 60 K HN 0.489 nan 8.250 nan 0.000 0.445 61 V N 1.618 121.538 119.914 0.009 0.000 2.420 61 V HA 0.175 4.295 4.120 0.000 0.000 0.274 61 V C 1.213 177.312 176.094 0.009 0.000 1.003 61 V CA 1.379 63.683 62.300 0.007 0.000 1.092 61 V CB -0.625 31.201 31.823 0.005 0.000 1.002 61 V HN 1.148 nan 8.190 nan 0.000 0.473 62 G N 3.365 112.172 108.800 0.011 0.000 2.205 62 G HA2 -0.151 3.809 3.960 0.000 0.000 0.180 62 G HA3 -0.151 3.809 3.960 0.000 0.000 0.180 62 G C -0.093 174.817 174.900 0.017 0.000 1.004 62 G CA -0.276 44.832 45.100 0.013 0.000 0.670 62 G HN 0.601 nan 8.290 nan 0.000 0.496 63 D N 0.377 120.788 120.400 0.020 0.000 2.378 63 D HA 0.402 5.042 4.640 0.000 0.000 0.238 63 D C 0.925 177.243 176.300 0.031 0.000 1.180 63 D CA 0.460 54.474 54.000 0.023 0.000 0.895 63 D CB 0.910 41.726 40.800 0.026 0.000 1.192 63 D HN 0.349 nan 8.370 nan 0.000 0.438 64 I N 0.790 121.378 120.570 0.029 0.000 2.359 64 I HA 0.269 4.439 4.170 0.000 0.000 0.294 64 I C 0.005 176.147 176.117 0.041 0.000 0.987 64 I CA -0.787 60.533 61.300 0.034 0.000 1.225 64 I CB 1.497 39.510 38.000 0.022 0.000 1.366 64 I HN 0.008 nan 8.210 nan 0.000 0.466 65 V N 3.950 123.902 119.914 0.063 0.000 2.789 65 V HA 0.601 4.721 4.120 0.000 0.000 0.311 65 V C -0.501 175.628 176.094 0.059 0.000 1.073 65 V CA -0.835 61.512 62.300 0.078 0.000 0.921 65 V CB 1.951 33.851 31.823 0.127 0.000 1.009 65 V HN 0.531 nan 8.190 nan 0.000 0.426 66 I N 5.011 125.591 120.570 0.016 0.000 2.315 66 I HA 0.540 4.710 4.170 0.000 0.000 0.291 66 I C -0.135 175.984 176.117 0.004 0.000 1.006 66 I CA -0.128 61.127 61.300 -0.075 0.000 1.265 66 I CB 0.785 38.742 38.000 -0.072 0.000 1.387 66 I HN 0.791 nan 8.210 nan 0.000 0.475 67 F N 4.486 124.438 119.950 0.005 0.000 2.572 67 F HA 0.491 5.018 4.527 -0.000 0.000 0.342 67 F C -0.068 175.737 175.800 0.008 0.000 1.064 67 F CA -1.289 56.714 58.000 0.006 0.000 1.008 67 F CB 0.693 39.696 39.000 0.005 0.000 1.303 67 F HN 0.342 nan 8.300 nan 0.000 0.492 68 N N 1.452 120.352 118.700 0.334 0.000 2.439 68 N HA 0.027 4.767 4.740 0.000 0.000 0.249 68 N C -1.412 174.334 175.510 0.394 0.000 1.003 68 N CA -0.324 52.862 53.050 0.228 0.000 0.942 68 N CB 0.404 38.974 38.487 0.137 0.000 1.115 68 N HN 0.691 nan 8.380 nan 0.000 0.505 69 D N 3.176 123.788 120.400 0.353 0.000 2.344 69 D HA 0.351 4.991 4.640 0.000 0.000 0.253 69 D C -0.042 176.364 176.300 0.178 0.000 1.255 69 D CA 0.385 54.600 54.000 0.358 0.000 0.894 69 D CB 0.680 41.678 40.800 0.330 0.000 1.067 69 D HN 0.765 nan 8.370 nan 0.000 0.492 70 G N 2.449 111.334 108.800 0.141 0.000 2.731 70 G HA2 -0.003 3.957 3.960 0.000 0.000 0.309 70 G HA3 -0.003 3.957 3.960 0.000 0.000 0.309 70 G C 0.038 175.001 174.900 0.105 0.000 1.273 70 G CA -0.551 44.622 45.100 0.122 0.000 0.798 70 G HN 0.374 nan 8.290 nan 0.000 0.509 71 Y N 0.975 121.290 120.300 0.025 0.000 2.256 71 Y HA -0.044 4.506 4.550 0.000 0.000 0.288 71 Y C 2.658 178.560 175.900 0.002 0.000 1.155 71 Y CA 2.800 60.908 58.100 0.012 0.000 1.203 71 Y CB -0.146 38.321 38.460 0.011 0.000 0.980 71 Y HN 0.491 nan 8.280 nan 0.000 0.530 72 G N -0.435 108.447 108.800 0.137 0.000 2.479 72 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 72 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 72 G C 0.309 175.175 174.900 -0.057 0.000 1.115 72 G CA 0.887 46.023 45.100 0.060 0.000 0.757 72 G HN 0.159 nan 8.290 nan 0.000 0.560 73 V N 0.897 120.752 119.914 -0.098 0.000 2.539 73 V HA 0.452 4.572 4.120 0.000 0.000 0.292 73 V C -0.273 175.722 176.094 -0.164 0.000 1.045 73 V CA -0.808 61.406 62.300 -0.144 0.000 0.945 73 V CB 1.694 33.424 31.823 -0.156 0.000 0.993 73 V HN 0.104 nan 8.190 nan 0.000 0.464 74 K N 1.854 122.163 120.400 -0.152 0.000 2.385 74 K HA 0.590 4.910 4.320 0.000 0.000 0.248 74 K C -0.737 175.798 176.600 -0.109 0.000 0.955 74 K CA -0.591 55.615 56.287 -0.135 0.000 0.816 74 K CB 2.318 34.743 32.500 -0.124 0.000 1.250 74 K HN 0.537 nan 8.250 nan 0.000 0.434 75 S N 1.388 117.035 115.700 -0.088 0.000 2.442 75 S HA 0.334 4.804 4.470 0.000 0.000 0.297 75 S C -0.757 173.810 174.600 -0.054 0.000 1.131 75 S CA -0.394 57.768 58.200 -0.064 0.000 1.092 75 S CB 0.469 63.640 63.200 -0.048 0.000 0.998 75 S HN 0.396 nan 8.310 nan 0.000 0.478 76 E N 2.250 122.421 120.200 -0.048 0.000 2.459 76 E HA 0.477 4.827 4.350 0.000 0.000 0.275 76 E C -1.347 175.235 176.600 -0.030 0.000 0.987 76 E CA -0.797 55.579 56.400 -0.040 0.000 0.828 76 E CB 1.810 31.483 29.700 -0.045 0.000 1.428 76 E HN 0.401 nan 8.360 nan 0.000 0.457 77 K N 0.915 121.300 120.400 -0.026 0.000 2.545 77 K HA 0.506 4.826 4.320 0.000 0.000 0.252 77 K C -1.363 175.226 176.600 -0.018 0.000 0.948 77 K CA -0.258 56.017 56.287 -0.020 0.000 0.827 77 K CB 0.899 33.389 32.500 -0.016 0.000 1.128 77 K HN 0.253 nan 8.250 nan 0.000 0.429 78 I N 3.959 124.519 120.570 -0.016 0.000 2.410 78 I HA 0.217 4.387 4.170 0.000 0.000 0.286 78 I C -0.332 175.778 176.117 -0.011 0.000 1.009 78 I CA -0.056 61.235 61.300 -0.015 0.000 1.111 78 I CB 1.769 39.758 38.000 -0.017 0.000 1.262 78 I HN 0.764 nan 8.210 nan 0.000 0.443 79 D N 4.232 124.626 120.400 -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 0.944 54.939 54.000 -0.008 0.000 0.943 79 D CB -0.810 39.986 40.800 -0.007 0.000 1.122 79 D HN 0.886 nan 8.370 nan 0.000 0.413 80 N N 0.166 118.861 118.700 -0.008 0.000 2.846 80 N HA -0.166 4.574 4.740 0.000 0.000 0.249 80 N C -1.025 174.482 175.510 -0.006 0.000 1.090 80 N CA 0.984 54.030 53.050 -0.007 0.000 0.674 80 N CB -0.523 37.961 38.487 -0.005 0.000 0.938 80 N HN 0.410 nan 8.380 nan 0.000 0.559 81 E N 0.288 120.484 120.200 -0.007 0.000 2.314 81 E HA 0.299 4.649 4.350 0.000 0.000 0.272 81 E C -0.974 175.622 176.600 -0.007 0.000 0.884 81 E CA -0.600 55.797 56.400 -0.005 0.000 0.753 81 E CB 1.026 30.723 29.700 -0.004 0.000 1.213 81 E HN 0.045 nan 8.360 nan 0.000 0.432 82 E N 1.926 122.124 120.200 -0.003 0.000 2.029 82 E HA 0.170 4.520 4.350 0.000 0.000 0.276 82 E C -0.645 175.951 176.600 -0.006 0.000 1.163 82 E CA -0.115 56.282 56.400 -0.004 0.000 0.909 82 E CB 0.291 29.993 29.700 0.004 0.000 1.046 82 E HN 0.331 nan 8.360 nan 0.000 0.406 83 V N 0.882 120.785 119.914 -0.019 0.000 2.769 83 V HA 0.620 4.740 4.120 0.000 0.000 0.312 83 V C -0.532 175.529 176.094 -0.055 0.000 1.061 83 V CA -1.168 61.114 62.300 -0.031 0.000 0.931 83 V CB 1.635 33.440 31.823 -0.031 0.000 1.010 83 V HN 0.205 nan 8.190 nan 0.000 0.433 84 L N 4.196 125.368 121.223 -0.086 0.000 2.333 84 L HA 0.686 5.026 4.340 0.000 0.000 0.269 84 L C -0.333 176.442 176.870 -0.158 0.000 1.010 84 L CA -0.784 53.972 54.840 -0.140 0.000 0.818 84 L CB 1.528 43.455 42.059 -0.219 0.000 1.306 84 L HN 0.602 nan 8.230 nan 0.000 0.430 85 I N 4.071 124.546 120.570 -0.158 0.000 2.537 85 I HA 0.401 4.571 4.170 0.000 0.000 0.276 85 I C -0.373 175.656 176.117 -0.147 0.000 1.063 85 I CA -0.186 61.035 61.300 -0.133 0.000 1.144 85 I CB 0.834 38.775 38.000 -0.097 0.000 1.252 85 I HN 0.611 nan 8.210 nan 0.000 0.480 86 M N 3.744 123.244 119.600 -0.168 0.000 2.761 86 M HA 0.657 5.137 4.480 0.000 0.000 0.305 86 M C -0.315 175.936 176.300 -0.081 0.000 1.235 86 M CA -0.452 54.767 55.300 -0.135 0.000 0.850 86 M CB 1.831 34.316 32.600 -0.190 0.000 1.744 86 M HN 0.371 nan 8.290 nan 0.000 0.480 87 S N -0.312 115.363 115.700 -0.041 0.000 2.652 87 S HA 0.211 4.681 4.470 0.000 0.000 0.270 87 S C 0.743 175.341 174.600 -0.003 0.000 1.243 87 S CA -0.085 58.108 58.200 -0.011 0.000 0.999 87 S CB 1.291 64.498 63.200 0.012 0.000 0.973 87 S HN 0.872 nan 8.310 nan 0.000 0.544 88 E N 1.093 121.299 120.200 0.010 0.000 2.219 88 E HA -0.162 4.188 4.350 0.000 0.000 0.198 88 E C 1.657 178.275 176.600 0.030 0.000 0.998 88 E CA 1.357 57.770 56.400 0.021 0.000 0.818 88 E CB -0.375 29.339 29.700 0.022 0.000 0.741 88 E HN 0.776 nan 8.360 nan 0.000 0.477 89 S N 0.999 116.717 115.700 0.029 0.000 2.420 89 S HA -0.174 4.296 4.470 0.000 0.000 0.237 89 S C 1.221 175.848 174.600 0.046 0.000 1.023 89 S CA 1.407 59.628 58.200 0.035 0.000 0.991 89 S CB -0.115 63.105 63.200 0.034 0.000 0.792 89 S HN 0.359 nan 8.310 nan 0.000 0.488 90 D N 0.336 120.764 120.400 0.048 0.000 2.346 90 D HA 0.206 4.846 4.640 0.000 0.000 0.206 90 D C 0.402 176.773 176.300 0.118 0.000 1.001 90 D CA 0.188 54.233 54.000 0.075 0.000 0.871 90 D CB 0.204 41.035 40.800 0.052 0.000 0.943 90 D HN 0.368 nan 8.370 nan 0.000 0.518 91 I N 1.764 122.390 120.570 0.094 0.000 2.441 91 I HA 0.067 4.237 4.170 0.000 0.000 0.287 91 I C 1.410 177.581 176.117 0.089 0.000 1.049 91 I CA -0.161 61.212 61.300 0.121 0.000 1.381 91 I CB 1.587 39.642 38.000 0.092 0.000 1.409 91 I HN -0.228 nan 8.210 nan 0.000 0.523 92 L N 5.701 126.977 121.223 0.089 0.000 2.388 92 L HA 0.439 4.779 4.340 0.000 0.000 0.209 92 L C 0.765 177.657 176.870 0.037 0.000 1.061 92 L CA 0.270 55.143 54.840 0.054 0.000 0.834 92 L CB 0.049 42.133 42.059 0.042 0.000 1.029 92 L HN 0.753 nan 8.230 nan 0.000 0.473 93 A N -0.238 122.605 122.820 0.038 0.000 2.564 93 A HA 0.725 5.045 4.320 0.000 0.000 0.291 93 A C -1.662 175.939 177.584 0.029 0.000 1.102 93 A CA -0.420 51.632 52.037 0.025 0.000 0.660 93 A CB 1.257 20.264 19.000 0.012 0.000 1.283 93 A HN -0.013 nan 8.150 nan 0.000 0.430 94 I N 0.994 121.577 120.570 0.021 0.000 2.447 94 I HA 0.357 4.527 4.170 0.000 0.000 0.287 94 I C -0.722 175.403 176.117 0.012 0.000 1.023 94 I CA -0.962 60.351 61.300 0.021 0.000 1.083 94 I CB 2.012 40.025 38.000 0.022 0.000 1.245 94 I HN 0.346 nan 8.210 nan 0.000 0.434 95 V N 6.765 126.685 119.914 0.010 0.000 2.439 95 V HA 0.175 4.295 4.120 0.000 0.000 0.271 95 V C 0.322 176.419 176.094 0.006 0.000 1.040 95 V CA 0.130 62.432 62.300 0.004 0.000 1.002 95 V CB 0.212 32.034 31.823 -0.002 0.000 1.000 95 V HN 0.798 nan 8.190 nan 0.000 0.477 96 E N 3.397 123.600 120.200 0.005 0.000 2.989 96 E HA 0.825 5.175 4.350 0.000 0.000 0.182 96 E C 0.420 177.022 176.600 0.003 0.000 0.730 96 E CA -0.483 55.920 56.400 0.005 0.000 1.204 96 E CB 0.596 30.299 29.700 0.006 0.000 1.863 96 E HN 0.877 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