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_S 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 1.191 119.885 118.700 -0.010 0.000 2.491 2 N HA 0.820 5.560 4.740 0.000 0.000 0.279 2 N C -1.118 174.382 175.510 -0.015 0.000 1.236 2 N CA -0.329 52.713 53.050 -0.012 0.000 0.982 2 N CB 1.461 39.942 38.487 -0.010 0.000 1.194 2 N HN 0.667 nan 8.380 nan 0.000 0.582 3 I N -1.970 118.589 120.570 -0.018 0.000 2.750 3 I HA 0.527 4.697 4.170 0.000 0.000 0.308 3 I C 0.077 176.180 176.117 -0.023 0.000 1.016 3 I CA -0.848 60.438 61.300 -0.023 0.000 1.098 3 I CB 1.158 39.142 38.000 -0.028 0.000 1.279 3 I HN 0.590 nan 8.210 nan 0.000 0.454 4 R N 3.771 124.254 120.500 -0.029 0.000 2.576 4 R HA 0.520 4.860 4.340 0.000 0.000 0.283 4 R C -2.763 173.512 176.300 -0.041 0.000 1.493 4 R CA -1.456 54.627 56.100 -0.029 0.000 1.170 4 R CB 0.737 31.022 30.300 -0.024 0.000 1.189 4 R HN 0.526 nan 8.270 nan 0.000 0.542 5 P HA 0.041 nan 4.420 nan 0.000 0.271 5 P C -0.642 176.612 177.300 -0.077 0.000 1.216 5 P CA -0.382 62.684 63.100 -0.057 0.000 0.776 5 P CB 0.822 32.496 31.700 -0.045 0.000 0.881 6 L N 4.884 126.027 121.223 -0.133 0.000 2.281 6 L HA 0.128 4.468 4.340 0.000 0.000 0.285 6 L C 0.434 177.136 176.870 -0.279 0.000 1.074 6 L CA -0.259 54.425 54.840 -0.260 0.000 0.817 6 L CB -0.715 41.123 42.059 -0.369 0.000 1.168 6 L HN 0.742 nan 8.230 nan 0.000 0.434 7 H N 3.469 122.534 119.070 -0.007 0.000 2.750 7 H HA -0.227 4.329 4.556 0.000 0.000 0.236 7 H C 0.825 176.150 175.328 -0.006 0.000 0.693 7 H CA 1.112 57.157 56.048 -0.005 0.000 1.469 7 H CB -0.766 28.994 29.762 -0.003 0.000 1.285 7 H HN 0.873 nan 8.280 nan 0.000 0.448 8 D N 0.651 121.136 120.400 0.142 0.000 2.034 8 D HA -0.240 4.400 4.640 0.000 0.000 0.191 8 D C -0.229 176.098 176.300 0.045 0.000 1.386 8 D CA 1.021 55.078 54.000 0.094 0.000 1.458 8 D CB -0.698 40.177 40.800 0.125 0.000 1.379 8 D HN 0.646 nan 8.370 nan 0.000 0.579 9 R N 0.754 121.267 120.500 0.022 0.000 2.590 9 R HA 0.472 4.812 4.340 0.000 0.000 0.274 9 R C 0.160 176.447 176.300 -0.022 0.000 1.061 9 R CA -0.027 56.063 56.100 -0.016 0.000 1.081 9 R CB 0.906 31.179 30.300 -0.045 0.000 0.984 9 R HN 0.137 nan 8.270 nan 0.000 0.448 10 V N 4.074 123.965 119.914 -0.038 0.000 2.656 10 V HA 0.456 4.576 4.120 0.000 0.000 0.307 10 V C 0.450 176.505 176.094 -0.065 0.000 1.051 10 V CA -0.777 61.499 62.300 -0.040 0.000 0.893 10 V CB 2.181 33.985 31.823 -0.031 0.000 0.999 10 V HN 0.556 nan 8.190 nan 0.000 0.426 11 I N 5.199 125.738 120.570 -0.053 0.000 2.307 11 I HA 0.542 4.712 4.170 0.000 0.000 0.289 11 I C -0.189 175.898 176.117 -0.051 0.000 1.021 11 I CA -0.506 60.758 61.300 -0.060 0.000 1.224 11 I CB 1.565 39.537 38.000 -0.046 0.000 1.376 11 I HN 0.606 nan 8.210 nan 0.000 0.470 12 V N 4.039 123.909 119.914 -0.074 0.000 3.074 12 V HA 0.683 4.803 4.120 0.000 0.000 0.314 12 V C -0.774 175.302 176.094 -0.031 0.000 1.117 12 V CA -0.863 61.410 62.300 -0.044 0.000 1.014 12 V CB 2.032 33.819 31.823 -0.060 0.000 1.057 12 V HN 0.780 nan 8.190 nan 0.000 0.438 13 K N 2.360 122.771 120.400 0.018 0.000 2.270 13 K HA 0.620 4.940 4.320 0.000 0.000 0.255 13 K C -0.466 176.187 176.600 0.088 0.000 0.936 13 K CA -0.851 55.456 56.287 0.034 0.000 0.809 13 K CB 2.537 35.050 32.500 0.022 0.000 1.131 13 K HN 0.836 nan 8.250 nan 0.000 0.427 14 R N 2.119 122.678 120.500 0.098 0.000 2.679 14 R HA 0.169 4.509 4.340 0.000 0.000 0.269 14 R C -0.216 176.133 176.300 0.083 0.000 1.076 14 R CA 0.046 56.231 56.100 0.142 0.000 1.160 14 R CB 0.764 31.147 30.300 0.138 0.000 1.054 14 R HN 0.685 nan 8.270 nan 0.000 0.507 15 K N 0.959 121.398 120.400 0.066 0.000 2.296 15 K HA 0.223 4.543 4.320 0.000 0.000 0.243 15 K C -0.723 175.887 176.600 0.017 0.000 1.082 15 K CA -0.922 55.383 56.287 0.031 0.000 0.929 15 K CB 0.482 32.992 32.500 0.018 0.000 1.353 15 K HN 0.445 nan 8.250 nan 0.000 0.536 16 E N 1.931 122.134 120.200 0.005 0.000 2.328 16 E HA 0.024 4.374 4.350 0.000 0.000 0.265 16 E C -0.279 176.320 176.600 -0.002 0.000 1.057 16 E CA 0.035 56.436 56.400 0.002 0.000 0.916 16 E CB 0.217 29.917 29.700 0.000 0.000 0.993 16 E HN 0.236 nan 8.360 nan 0.000 0.446 17 V N 4.923 124.838 119.914 0.002 0.000 2.734 17 V HA -0.187 3.933 4.120 0.000 0.000 0.230 17 V C 0.798 176.889 176.094 -0.004 0.000 1.074 17 V CA 1.079 63.379 62.300 0.001 0.000 1.264 17 V CB -1.854 29.972 31.823 0.005 0.000 1.164 17 V HN 0.798 nan 8.190 nan 0.000 0.489 18 E N 1.248 121.443 120.200 -0.009 0.000 2.313 18 E HA -0.156 4.194 4.350 0.000 0.000 0.190 18 E C 0.406 177.001 176.600 -0.008 0.000 1.406 18 E CA 0.408 56.801 56.400 -0.011 0.000 0.668 18 E CB -0.670 29.024 29.700 -0.009 0.000 1.135 18 E HN 0.793 nan 8.360 nan 0.000 0.375 19 T N 2.424 116.972 114.554 -0.009 0.000 2.750 19 T HA -0.070 4.280 4.350 0.000 0.000 0.277 19 T C 0.515 175.211 174.700 -0.007 0.000 0.996 19 T CA 0.284 62.379 62.100 -0.007 0.000 1.195 19 T CB 0.207 69.070 68.868 -0.008 0.000 0.963 19 T HN 0.121 nan 8.240 nan 0.000 0.516 20 K N 3.409 123.806 120.400 -0.005 0.000 2.079 20 K HA 0.124 4.444 4.320 0.000 0.000 0.255 20 K C 1.039 177.637 176.600 -0.004 0.000 1.114 20 K CA -0.017 56.268 56.287 -0.004 0.000 1.056 20 K CB -0.163 32.335 32.500 -0.003 0.000 1.176 20 K HN 0.752 nan 8.250 nan 0.000 0.353 21 S N 0.146 115.843 115.700 -0.005 0.000 2.501 21 S HA 0.123 4.593 4.470 0.000 0.000 0.250 21 S C 0.576 175.173 174.600 -0.006 0.000 0.959 21 S CA -0.147 58.050 58.200 -0.005 0.000 1.250 21 S CB -0.225 62.972 63.200 -0.005 0.000 0.933 21 S HN 0.376 nan 8.310 nan 0.000 0.420 22 A N 1.726 124.542 122.820 -0.008 0.000 2.616 22 A HA 0.457 4.777 4.320 0.000 0.000 0.234 22 A C 1.722 179.302 177.584 -0.007 0.000 1.024 22 A CA 1.238 53.270 52.037 -0.008 0.000 0.758 22 A CB -1.200 17.793 19.000 -0.010 0.000 0.939 22 A HN 2.117 nan 8.150 nan 0.000 0.510 23 G N 1.118 109.914 108.800 -0.007 0.000 2.420 23 G HA2 0.174 4.134 3.960 0.000 0.000 0.221 23 G HA3 0.174 4.134 3.960 0.000 0.000 0.221 23 G C 1.407 176.304 174.900 -0.005 0.000 1.117 23 G CA 1.028 46.124 45.100 -0.006 0.000 0.657 23 G HN 2.885 nan 8.290 nan 0.000 0.512 24 G N -0.443 108.354 108.800 -0.005 0.000 2.104 24 G HA2 0.213 4.173 3.960 0.000 0.000 0.055 24 G HA3 0.213 4.173 3.960 0.000 0.000 0.055 24 G C 0.887 175.785 174.900 -0.004 0.000 0.815 24 G CA 0.321 45.419 45.100 -0.004 0.000 1.125 24 G HN 0.866 nan 8.290 nan 0.000 0.379 25 I N 1.620 122.188 120.570 -0.003 0.000 2.676 25 I HA 0.084 4.254 4.170 0.000 0.000 0.259 25 I C 0.825 176.941 176.117 -0.003 0.000 1.194 25 I CA 0.570 61.868 61.300 -0.003 0.000 1.473 25 I CB -0.071 37.928 38.000 -0.002 0.000 1.096 25 I HN -0.015 nan 8.210 nan 0.000 0.443 26 V N 3.089 123.001 119.914 -0.003 0.000 2.455 26 V HA 0.044 4.164 4.120 0.000 0.000 0.273 26 V C 0.206 176.298 176.094 -0.003 0.000 1.045 26 V CA -0.299 61.999 62.300 -0.003 0.000 0.976 26 V CB 1.213 33.035 31.823 -0.003 0.000 0.993 26 V HN 0.126 nan 8.190 nan 0.000 0.475 27 L N 5.131 126.352 121.223 -0.003 0.000 2.423 27 L HA 0.155 4.495 4.340 0.000 0.000 0.249 27 L C 1.245 178.113 176.870 -0.003 0.000 1.276 27 L CA 0.514 55.353 54.840 -0.003 0.000 1.199 27 L CB 0.023 42.080 42.059 -0.002 0.000 1.407 27 L HN 0.788 nan 8.230 nan 0.000 0.410 28 T N 1.143 115.694 114.554 -0.004 0.000 2.576 28 T HA 0.088 4.438 4.350 0.000 0.000 0.251 28 T C 1.057 175.755 174.700 -0.003 0.000 1.050 28 T CA -0.042 62.055 62.100 -0.004 0.000 1.286 28 T CB -0.444 68.421 68.868 -0.005 0.000 1.028 28 T HN 0.661 nan 8.240 nan 0.000 0.509 29 G N 4.594 113.392 108.800 -0.002 0.000 2.484 29 G HA2 0.234 4.194 3.960 0.000 0.000 0.235 29 G HA3 0.234 4.194 3.960 0.000 0.000 0.235 29 G C 0.261 175.160 174.900 -0.002 0.000 1.282 29 G CA -0.638 44.461 45.100 -0.002 0.000 0.857 29 G HN 0.845 nan 8.290 nan 0.000 0.571 30 S N 0.322 116.021 115.700 -0.001 0.000 2.673 30 S HA 0.209 4.679 4.470 0.000 0.000 0.308 30 S C 1.258 175.857 174.600 -0.001 0.000 1.246 30 S CA 0.309 58.508 58.200 -0.001 0.000 1.077 30 S CB 0.500 63.700 63.200 -0.000 0.000 0.814 30 S HN 1.010 nan 8.310 nan 0.000 0.503 31 A N 4.061 126.880 122.820 -0.002 0.000 2.507 31 A HA 0.627 4.947 4.320 0.000 0.000 0.270 31 A C 0.917 178.501 177.584 -0.000 0.000 1.318 31 A CA 0.276 52.312 52.037 -0.001 0.000 0.924 31 A CB -0.721 18.278 19.000 -0.003 0.000 1.061 31 A HN 1.907 nan 8.150 nan 0.000 0.516 32 A N -1.529 121.291 122.820 0.001 0.000 2.429 32 A HA 0.289 4.609 4.320 0.000 0.000 0.290 32 A C 0.336 177.921 177.584 0.002 0.000 1.439 32 A CA 0.929 52.967 52.037 0.002 0.000 0.731 32 A CB -1.812 17.190 19.000 0.004 0.000 1.138 32 A HN 2.341 nan 8.150 nan 0.000 0.384 33 A N -0.237 122.583 122.820 0.000 0.000 2.594 33 A HA 0.878 5.198 4.320 0.000 0.000 0.295 33 A C -0.495 177.088 177.584 -0.003 0.000 1.071 33 A CA -0.000 52.036 52.037 -0.002 0.000 0.685 33 A CB 1.155 20.151 19.000 -0.007 0.000 1.285 33 A HN 1.210 nan 8.150 nan 0.000 0.405 34 K N -0.131 120.267 120.400 -0.004 0.000 2.313 34 K HA 0.739 5.059 4.320 0.000 0.000 0.235 34 K C 0.096 176.680 176.600 -0.027 0.000 1.035 34 K CA -0.291 55.995 56.287 -0.002 0.000 0.868 34 K CB 1.880 34.391 32.500 0.018 0.000 1.232 34 K HN 0.764 nan 8.250 nan 0.000 0.459 35 S N -0.854 114.829 115.700 -0.029 0.000 2.616 35 S HA 0.283 4.753 4.470 0.000 0.000 0.277 35 S C 0.152 174.645 174.600 -0.179 0.000 1.234 35 S CA -0.330 57.824 58.200 -0.076 0.000 1.028 35 S CB 0.603 63.774 63.200 -0.048 0.000 0.988 35 S HN 0.653 nan 8.310 nan 0.000 0.522 36 T N 1.481 115.853 114.554 -0.303 0.000 3.044 36 T HA 0.372 4.722 4.350 0.000 0.000 0.260 36 T C 0.423 174.678 174.700 -0.742 0.000 1.019 36 T CA -0.326 61.363 62.100 -0.685 0.000 0.921 36 T CB 0.091 68.666 68.868 -0.488 0.000 1.053 36 T HN 0.385 nan 8.240 nan 0.000 0.533 37 R N 0.979 121.283 120.500 -0.326 0.000 2.532 37 R HA 0.773 5.113 4.340 0.000 0.000 0.272 37 R C 0.397 176.701 176.300 0.007 0.000 1.032 37 R CA 0.172 56.180 56.100 -0.153 0.000 1.089 37 R CB 1.104 31.358 30.300 -0.076 0.000 1.098 37 R HN 0.399 nan 8.270 nan 0.000 0.526 38 G N -0.045 108.818 108.800 0.105 0.000 2.579 38 G HA2 0.262 4.222 3.960 0.000 0.000 0.292 38 G HA3 0.262 4.222 3.960 0.000 0.000 0.292 38 G C -1.664 173.309 174.900 0.121 0.000 1.484 38 G CA -0.664 44.546 45.100 0.183 0.000 0.813 38 G HN 0.446 nan 8.290 nan 0.000 0.515 39 E N -0.026 120.226 120.200 0.087 0.000 2.191 39 E HA 0.516 4.866 4.350 0.000 0.000 0.278 39 E C -0.264 176.363 176.600 0.044 0.000 0.972 39 E CA -0.619 55.813 56.400 0.054 0.000 0.804 39 E CB 1.824 31.545 29.700 0.036 0.000 1.110 39 E HN 0.261 nan 8.360 nan 0.000 0.394 40 V N 6.555 126.490 119.914 0.036 0.000 2.455 40 V HA 0.051 4.171 4.120 0.000 0.000 0.273 40 V C 0.961 177.061 176.094 0.010 0.000 1.045 40 V CA 0.172 62.484 62.300 0.020 0.000 0.976 40 V CB 0.754 32.590 31.823 0.022 0.000 0.993 40 V HN 0.757 nan 8.190 nan 0.000 0.475 41 L N 3.825 125.048 121.223 0.000 0.000 2.349 41 L HA 0.561 4.901 4.340 0.000 0.000 0.200 41 L C 1.019 177.885 176.870 -0.006 0.000 1.064 41 L CA 0.926 55.764 54.840 -0.003 0.000 0.821 41 L CB -0.077 41.977 42.059 -0.007 0.000 1.027 41 L HN 0.715 nan 8.230 nan 0.000 0.476 42 A N -0.578 122.235 122.820 -0.012 0.000 2.515 42 A HA 0.760 5.080 4.320 0.000 0.000 0.296 42 A C -1.312 176.265 177.584 -0.011 0.000 1.094 42 A CA -0.425 51.606 52.037 -0.011 0.000 0.718 42 A CB 1.878 20.869 19.000 -0.015 0.000 1.307 42 A HN -0.172 nan 8.150 nan 0.000 0.408 43 V N 0.412 120.323 119.914 -0.006 0.000 2.735 43 V HA 0.695 4.815 4.120 0.000 0.000 0.310 43 V C 0.801 176.896 176.094 0.002 0.000 1.061 43 V CA -0.179 62.120 62.300 -0.001 0.000 0.913 43 V CB 1.912 33.738 31.823 0.005 0.000 1.005 43 V HN 1.322 nan 8.190 nan 0.000 0.428 44 G N 1.639 110.444 108.800 0.008 0.000 2.448 44 G HA2 0.243 4.203 3.960 0.000 0.000 0.285 44 G HA3 0.243 4.203 3.960 0.000 0.000 0.285 44 G C 0.729 175.654 174.900 0.041 0.000 1.176 44 G CA -0.423 44.690 45.100 0.021 0.000 0.852 44 G HN 0.689 nan 8.290 nan 0.000 0.530 45 N N 0.562 119.296 118.700 0.056 0.000 2.069 45 N HA -0.100 4.640 4.740 0.000 0.000 0.196 45 N C 1.215 176.754 175.510 0.048 0.000 1.024 45 N CA 1.910 54.991 53.050 0.051 0.000 0.869 45 N CB -0.203 38.322 38.487 0.064 0.000 1.035 45 N HN 1.076 nan 8.380 nan 0.000 0.434 46 G N -0.861 107.983 108.800 0.073 0.000 2.333 46 G HA2 -0.012 3.948 3.960 0.000 0.000 0.330 46 G HA3 -0.012 3.948 3.960 0.000 0.000 0.330 46 G C -1.129 173.791 174.900 0.033 0.000 1.465 46 G CA -0.864 44.266 45.100 0.049 0.000 0.996 46 G HN 0.176 nan 8.290 nan 0.000 0.655 47 R N -0.060 120.449 120.500 0.015 0.000 2.583 47 R HA 0.136 4.476 4.340 0.000 0.000 0.274 47 R C 0.982 177.228 176.300 -0.090 0.000 0.998 47 R CA 0.204 56.289 56.100 -0.025 0.000 1.081 47 R CB 0.026 30.323 30.300 -0.005 0.000 0.940 47 R HN 0.455 nan 8.270 nan 0.000 0.413 48 I N 4.111 124.573 120.570 -0.180 0.000 3.708 48 I HA -0.042 4.128 4.170 0.000 0.000 0.302 48 I C 1.020 177.073 176.117 -0.107 0.000 1.255 48 I CA -0.125 61.065 61.300 -0.183 0.000 1.362 48 I CB 0.035 37.845 38.000 -0.316 0.000 1.100 48 I HN 0.547 nan 8.210 nan 0.000 0.434 49 L N 2.403 123.576 121.223 -0.083 0.000 2.685 49 L HA -0.224 4.116 4.340 0.000 0.000 0.305 49 L C 1.119 177.967 176.870 -0.036 0.000 1.258 49 L CA 1.120 55.932 54.840 -0.048 0.000 0.876 49 L CB -0.050 41.993 42.059 -0.027 0.000 1.124 49 L HN 0.427 nan 8.230 nan 0.000 0.507 50 E N 2.318 122.502 120.200 -0.028 0.000 2.553 50 E HA -0.348 4.002 4.350 0.000 0.000 0.264 50 E C 0.759 177.345 176.600 -0.023 0.000 1.068 50 E CA 0.590 56.978 56.400 -0.021 0.000 0.774 50 E CB -0.548 29.143 29.700 -0.016 0.000 1.349 50 E HN 0.938 nan 8.360 nan 0.000 0.404 51 N N -1.160 117.523 118.700 -0.029 0.000 2.255 51 N HA -0.283 4.457 4.740 0.000 0.000 0.167 51 N C 0.423 175.916 175.510 -0.028 0.000 0.511 51 N CA 2.949 55.982 53.050 -0.028 0.000 1.462 51 N CB -1.633 36.843 38.487 -0.019 0.000 1.370 51 N HN 0.629 nan 8.380 nan 0.000 0.407 52 G N 1.204 109.992 108.800 -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 -0.106 174.783 174.900 -0.019 0.000 0.739 52 G CA 1.504 46.594 45.100 -0.017 0.000 1.132 52 G HN 0.935 nan 8.290 nan 0.000 0.306 53 E N -0.482 119.706 120.200 -0.020 0.000 8.995 53 E HA -0.164 4.186 4.350 0.000 0.000 0.298 53 E C -0.474 176.109 176.600 -0.030 0.000 1.447 53 E CA 0.896 57.284 56.400 -0.020 0.000 2.523 53 E CB -0.750 28.941 29.700 -0.014 0.000 1.154 53 E HN 0.837 nan 8.360 nan 0.000 0.427 54 V N 1.065 120.964 119.914 -0.026 0.000 2.559 54 V HA 0.298 4.418 4.120 0.000 0.000 0.289 54 V C -0.439 175.644 176.094 -0.018 0.000 1.036 54 V CA -0.743 61.537 62.300 -0.033 0.000 0.887 54 V CB 1.409 33.209 31.823 -0.038 0.000 1.022 54 V HN 0.574 nan 8.190 nan 0.000 0.442 55 K N 5.516 125.906 120.400 -0.016 0.000 2.249 55 K HA 0.556 4.876 4.320 0.000 0.000 0.280 55 K C -2.627 173.974 176.600 0.001 0.000 1.033 55 K CA -1.362 54.922 56.287 -0.006 0.000 0.946 55 K CB 1.727 34.224 32.500 -0.005 0.000 1.005 55 K HN 0.320 nan 8.250 nan 0.000 0.469 56 P HA 0.100 nan 4.420 nan 0.000 0.275 56 P C -0.267 177.040 177.300 0.013 0.000 1.270 56 P CA -0.388 62.719 63.100 0.011 0.000 0.791 56 P CB 0.580 32.285 31.700 0.009 0.000 1.089 57 L N 0.246 121.479 121.223 0.016 0.000 2.360 57 L HA 0.266 4.606 4.340 0.000 0.000 0.271 57 L C 0.859 177.738 176.870 0.015 0.000 1.057 57 L CA -0.263 54.587 54.840 0.017 0.000 0.803 57 L CB 0.518 42.588 42.059 0.019 0.000 1.207 57 L HN 0.200 nan 8.230 nan 0.000 0.445 58 D N 0.002 120.411 120.400 0.016 0.000 2.328 58 D HA 0.055 4.695 4.640 0.000 0.000 0.221 58 D C -0.062 176.248 176.300 0.017 0.000 1.072 58 D CA 0.247 54.257 54.000 0.015 0.000 0.850 58 D CB 0.383 41.192 40.800 0.015 0.000 0.922 58 D HN 0.215 nan 8.370 nan 0.000 0.516 59 V N -0.965 118.960 119.914 0.018 0.000 2.483 59 V HA 0.491 4.611 4.120 0.000 0.000 0.295 59 V C -0.092 176.012 176.094 0.016 0.000 1.035 59 V CA -1.086 61.225 62.300 0.020 0.000 0.896 59 V CB 1.725 33.563 31.823 0.025 0.000 0.986 59 V HN -0.041 nan 8.190 nan 0.000 0.447 60 K N 3.160 123.569 120.400 0.015 0.000 2.106 60 K HA 0.684 5.004 4.320 0.000 0.000 0.246 60 K C -0.645 175.962 176.600 0.012 0.000 0.987 60 K CA -0.818 55.476 56.287 0.012 0.000 0.904 60 K CB 1.845 34.352 32.500 0.011 0.000 1.071 60 K HN 0.496 nan 8.250 nan 0.000 0.453 61 V N 1.591 121.510 119.914 0.009 0.000 2.420 61 V HA 0.168 4.288 4.120 0.000 0.000 0.274 61 V C 1.234 177.334 176.094 0.009 0.000 1.003 61 V CA 1.354 63.658 62.300 0.007 0.000 1.092 61 V CB -0.638 31.188 31.823 0.005 0.000 1.002 61 V HN 1.146 nan 8.190 nan 0.000 0.473 62 G N 3.363 112.170 108.800 0.012 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 -0.107 174.803 174.900 0.017 0.000 0.999 62 G CA -0.248 44.859 45.100 0.013 0.000 0.659 62 G HN 0.608 nan 8.290 nan 0.000 0.503 63 D N 0.341 120.753 120.400 0.020 0.000 2.368 63 D HA 0.444 5.084 4.640 0.000 0.000 0.240 63 D C 0.951 177.269 176.300 0.031 0.000 1.169 63 D CA 0.363 54.377 54.000 0.024 0.000 0.906 63 D CB 0.970 41.786 40.800 0.026 0.000 1.187 63 D HN 0.343 nan 8.370 nan 0.000 0.435 64 I N 0.786 121.374 120.570 0.029 0.000 2.359 64 I HA 0.273 4.443 4.170 0.000 0.000 0.294 64 I C 0.025 176.167 176.117 0.041 0.000 0.987 64 I CA -0.792 60.529 61.300 0.034 0.000 1.225 64 I CB 1.469 39.482 38.000 0.022 0.000 1.366 64 I HN 0.010 nan 8.210 nan 0.000 0.466 65 V N 3.972 123.924 119.914 0.064 0.000 2.789 65 V HA 0.599 4.719 4.120 0.000 0.000 0.311 65 V C -0.514 175.613 176.094 0.055 0.000 1.073 65 V CA -0.827 61.520 62.300 0.079 0.000 0.921 65 V CB 1.967 33.868 31.823 0.129 0.000 1.009 65 V HN 0.532 nan 8.190 nan 0.000 0.426 66 I N 4.961 125.539 120.570 0.013 0.000 2.315 66 I HA 0.544 4.714 4.170 0.000 0.000 0.291 66 I C -0.176 175.939 176.117 -0.004 0.000 1.006 66 I CA -0.152 61.099 61.300 -0.082 0.000 1.265 66 I CB 0.851 38.806 38.000 -0.075 0.000 1.387 66 I HN 0.795 nan 8.210 nan 0.000 0.475 67 F N 4.529 124.482 119.950 0.005 0.000 2.572 67 F HA 0.487 5.014 4.527 -0.000 0.000 0.342 67 F C -0.066 175.739 175.800 0.008 0.000 1.064 67 F CA -1.296 56.708 58.000 0.006 0.000 1.008 67 F CB 0.701 39.704 39.000 0.005 0.000 1.303 67 F HN 0.340 nan 8.300 nan 0.000 0.492 68 N N 1.532 120.431 118.700 0.332 0.000 2.462 68 N HA 0.026 4.766 4.740 0.000 0.000 0.242 68 N C -1.377 174.364 175.510 0.385 0.000 1.010 68 N CA -0.319 52.869 53.050 0.229 0.000 0.939 68 N CB 0.351 38.920 38.487 0.137 0.000 1.127 68 N HN 0.691 nan 8.380 nan 0.000 0.509 69 D N 3.144 123.763 120.400 0.365 0.000 2.346 69 D HA 0.351 4.991 4.640 0.000 0.000 0.260 69 D C 0.021 176.427 176.300 0.176 0.000 1.252 69 D CA 0.459 54.673 54.000 0.358 0.000 0.895 69 D CB 0.715 41.718 40.800 0.337 0.000 1.097 69 D HN 0.772 nan 8.370 nan 0.000 0.489 70 G N 2.527 111.409 108.800 0.137 0.000 2.664 70 G HA2 -0.017 3.943 3.960 0.000 0.000 0.303 70 G HA3 -0.017 3.943 3.960 0.000 0.000 0.303 70 G C -0.033 174.928 174.900 0.102 0.000 1.243 70 G CA -0.530 44.641 45.100 0.119 0.000 0.826 70 G HN 0.380 nan 8.290 nan 0.000 0.498 71 Y N 1.051 121.365 120.300 0.024 0.000 2.274 71 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 71 Y C 2.655 178.556 175.900 0.002 0.000 1.145 71 Y CA 2.714 60.821 58.100 0.012 0.000 1.203 71 Y CB -0.148 38.319 38.460 0.011 0.000 0.984 71 Y HN 0.489 nan 8.280 nan 0.000 0.533 72 G N -0.354 108.529 108.800 0.137 0.000 2.501 72 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 72 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 72 G C 0.263 175.129 174.900 -0.057 0.000 1.114 72 G CA 0.846 45.983 45.100 0.061 0.000 0.757 72 G HN 0.153 nan 8.290 nan 0.000 0.559 73 V N 0.918 120.770 119.914 -0.103 0.000 2.539 73 V HA 0.460 4.580 4.120 0.000 0.000 0.292 73 V C -0.280 175.712 176.094 -0.169 0.000 1.045 73 V CA -0.809 61.402 62.300 -0.147 0.000 0.945 73 V CB 1.690 33.419 31.823 -0.156 0.000 0.993 73 V HN 0.117 nan 8.190 nan 0.000 0.464 74 K N 1.914 122.220 120.400 -0.155 0.000 2.385 74 K HA 0.616 4.936 4.320 0.000 0.000 0.248 74 K C -0.788 175.745 176.600 -0.111 0.000 0.955 74 K CA -0.613 55.592 56.287 -0.138 0.000 0.816 74 K CB 2.342 34.766 32.500 -0.126 0.000 1.250 74 K HN 0.527 nan 8.250 nan 0.000 0.434 75 S N 1.181 116.827 115.700 -0.089 0.000 2.462 75 S HA 0.376 4.846 4.470 0.000 0.000 0.294 75 S C -0.821 173.746 174.600 -0.055 0.000 1.144 75 S CA -0.412 57.749 58.200 -0.066 0.000 1.088 75 S CB 0.550 63.720 63.200 -0.050 0.000 1.009 75 S HN 0.420 nan 8.310 nan 0.000 0.484 76 E N 2.112 122.284 120.200 -0.048 0.000 2.459 76 E HA 0.482 4.832 4.350 0.000 0.000 0.275 76 E C -1.403 175.179 176.600 -0.031 0.000 0.987 76 E CA -0.772 55.604 56.400 -0.040 0.000 0.828 76 E CB 1.818 31.490 29.700 -0.045 0.000 1.428 76 E HN 0.416 nan 8.360 nan 0.000 0.457 77 K N 0.898 121.283 120.400 -0.026 0.000 2.578 77 K HA 0.513 4.833 4.320 0.000 0.000 0.250 77 K C -1.386 175.203 176.600 -0.019 0.000 0.955 77 K CA -0.246 56.029 56.287 -0.020 0.000 0.825 77 K CB 0.923 33.413 32.500 -0.017 0.000 1.151 77 K HN 0.258 nan 8.250 nan 0.000 0.432 78 I N 3.972 124.532 120.570 -0.017 0.000 2.411 78 I HA 0.218 4.388 4.170 0.000 0.000 0.284 78 I C -0.328 175.782 176.117 -0.011 0.000 1.012 78 I CA -0.058 61.233 61.300 -0.015 0.000 1.119 78 I CB 1.764 39.754 38.000 -0.017 0.000 1.261 78 I HN 0.765 nan 8.210 nan 0.000 0.448 79 D N 4.229 124.623 120.400 -0.010 0.000 3.070 79 D HA -0.291 4.349 4.640 0.000 0.000 0.220 79 D C 0.090 176.386 176.300 -0.007 0.000 1.176 79 D CA 0.942 54.937 54.000 -0.008 0.000 0.924 79 D CB -0.810 39.986 40.800 -0.007 0.000 1.124 79 D HN 0.883 nan 8.370 nan 0.000 0.411 80 N N 0.160 118.855 118.700 -0.008 0.000 2.929 80 N HA -0.164 4.576 4.740 0.000 0.000 0.249 80 N C -1.073 174.433 175.510 -0.006 0.000 1.095 80 N CA 0.961 54.007 53.050 -0.007 0.000 0.670 80 N CB -0.538 37.946 38.487 -0.005 0.000 0.968 80 N HN 0.406 nan 8.380 nan 0.000 0.564 81 E N 0.343 120.539 120.200 -0.007 0.000 2.308 81 E HA 0.274 4.624 4.350 0.000 0.000 0.275 81 E C -1.053 175.543 176.600 -0.007 0.000 0.890 81 E CA -0.599 55.798 56.400 -0.005 0.000 0.754 81 E CB 1.030 30.728 29.700 -0.004 0.000 1.207 81 E HN 0.048 nan 8.360 nan 0.000 0.426 82 E N 1.999 122.197 120.200 -0.004 0.000 2.029 82 E HA 0.166 4.516 4.350 0.000 0.000 0.276 82 E C -0.586 176.010 176.600 -0.007 0.000 1.163 82 E CA -0.096 56.301 56.400 -0.005 0.000 0.909 82 E CB 0.325 30.027 29.700 0.003 0.000 1.046 82 E HN 0.331 nan 8.360 nan 0.000 0.406 83 V N 0.945 120.847 119.914 -0.020 0.000 2.680 83 V HA 0.611 4.731 4.120 0.000 0.000 0.309 83 V C -0.543 175.517 176.094 -0.057 0.000 1.052 83 V CA -1.172 61.109 62.300 -0.032 0.000 0.908 83 V CB 1.608 33.411 31.823 -0.032 0.000 1.001 83 V HN 0.208 nan 8.190 nan 0.000 0.431 84 L N 4.267 125.437 121.223 -0.088 0.000 2.333 84 L HA 0.685 5.025 4.340 0.000 0.000 0.269 84 L C -0.308 176.466 176.870 -0.160 0.000 1.010 84 L CA -0.839 53.916 54.840 -0.142 0.000 0.818 84 L CB 1.483 43.411 42.059 -0.219 0.000 1.306 84 L HN 0.601 nan 8.230 nan 0.000 0.430 85 I N 4.042 124.516 120.570 -0.159 0.000 2.537 85 I HA 0.389 4.559 4.170 0.000 0.000 0.276 85 I C -0.369 175.660 176.117 -0.147 0.000 1.063 85 I CA -0.185 61.035 61.300 -0.133 0.000 1.144 85 I CB 0.828 38.769 38.000 -0.098 0.000 1.252 85 I HN 0.620 nan 8.210 nan 0.000 0.480 86 M N 3.773 123.273 119.600 -0.168 0.000 2.761 86 M HA 0.655 5.135 4.480 0.000 0.000 0.305 86 M C -0.303 175.949 176.300 -0.080 0.000 1.235 86 M CA -0.430 54.790 55.300 -0.133 0.000 0.850 86 M CB 1.828 34.315 32.600 -0.187 0.000 1.744 86 M HN 0.368 nan 8.290 nan 0.000 0.480 87 S N -0.307 115.369 115.700 -0.039 0.000 2.652 87 S HA 0.219 4.689 4.470 0.000 0.000 0.270 87 S C 0.716 175.315 174.600 -0.001 0.000 1.243 87 S CA -0.089 58.105 58.200 -0.010 0.000 0.999 87 S CB 1.285 64.493 63.200 0.014 0.000 0.973 87 S HN 0.877 nan 8.310 nan 0.000 0.544 88 E N 0.934 121.142 120.200 0.012 0.000 2.204 88 E HA -0.135 4.215 4.350 0.000 0.000 0.195 88 E C 1.591 178.210 176.600 0.031 0.000 0.990 88 E CA 1.171 57.584 56.400 0.022 0.000 0.821 88 E CB -0.353 29.361 29.700 0.023 0.000 0.750 88 E HN 0.765 nan 8.360 nan 0.000 0.477 89 S N 1.078 116.796 115.700 0.030 0.000 2.420 89 S HA -0.165 4.305 4.470 0.000 0.000 0.237 89 S C 1.160 175.788 174.600 0.046 0.000 1.023 89 S CA 1.355 59.576 58.200 0.035 0.000 0.991 89 S CB -0.096 63.125 63.200 0.034 0.000 0.792 89 S HN 0.361 nan 8.310 nan 0.000 0.488 90 D N 0.317 120.746 120.400 0.049 0.000 2.367 90 D HA 0.209 4.849 4.640 0.000 0.000 0.207 90 D C 0.412 176.784 176.300 0.120 0.000 1.034 90 D CA 0.162 54.208 54.000 0.076 0.000 0.861 90 D CB 0.231 41.062 40.800 0.051 0.000 0.943 90 D HN 0.366 nan 8.370 nan 0.000 0.515 91 I N 1.763 122.391 120.570 0.096 0.000 2.441 91 I HA 0.063 4.233 4.170 0.000 0.000 0.287 91 I C 1.409 177.581 176.117 0.091 0.000 1.049 91 I CA -0.127 61.248 61.300 0.124 0.000 1.381 91 I CB 1.578 39.633 38.000 0.092 0.000 1.409 91 I HN -0.223 nan 8.210 nan 0.000 0.523 92 L N 5.583 126.860 121.223 0.090 0.000 2.388 92 L HA 0.432 4.772 4.340 0.000 0.000 0.209 92 L C 0.762 177.655 176.870 0.037 0.000 1.061 92 L CA 0.286 55.159 54.840 0.054 0.000 0.834 92 L CB 0.054 42.138 42.059 0.041 0.000 1.029 92 L HN 0.751 nan 8.230 nan 0.000 0.473 93 A N -0.248 122.595 122.820 0.037 0.000 2.581 93 A HA 0.746 5.066 4.320 0.000 0.000 0.290 93 A C -1.650 175.951 177.584 0.028 0.000 1.119 93 A CA -0.411 51.641 52.037 0.024 0.000 0.670 93 A CB 1.339 20.345 19.000 0.010 0.000 1.280 93 A HN -0.011 nan 8.150 nan 0.000 0.425 94 I N 0.861 121.443 120.570 0.020 0.000 2.447 94 I HA 0.363 4.533 4.170 0.000 0.000 0.287 94 I C -0.775 175.348 176.117 0.011 0.000 1.023 94 I CA -0.956 60.356 61.300 0.021 0.000 1.083 94 I CB 2.057 40.070 38.000 0.021 0.000 1.245 94 I HN 0.340 nan 8.210 nan 0.000 0.434 95 V N 6.630 126.550 119.914 0.009 0.000 2.470 95 V HA 0.195 4.315 4.120 0.000 0.000 0.276 95 V C 0.303 176.400 176.094 0.006 0.000 1.040 95 V CA 0.101 62.403 62.300 0.003 0.000 1.008 95 V CB 0.314 32.135 31.823 -0.003 0.000 0.990 95 V HN 0.801 nan 8.190 nan 0.000 0.477 96 E N 3.359 123.561 120.200 0.004 0.000 2.989 96 E HA 0.818 5.168 4.350 0.000 0.000 0.182 96 E C 0.437 177.039 176.600 0.003 0.000 0.730 96 E CA -0.480 55.923 56.400 0.005 0.000 1.204 96 E CB 0.549 30.252 29.700 0.006 0.000 1.863 96 E HN 0.879 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