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_R 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 1.210 119.903 118.700 -0.010 0.000 2.491 2 N HA 0.809 5.549 4.740 0.000 0.000 0.279 2 N C -1.073 174.428 175.510 -0.015 0.000 1.236 2 N CA -0.330 52.712 53.050 -0.012 0.000 0.982 2 N CB 1.422 39.903 38.487 -0.010 0.000 1.194 2 N HN 0.663 nan 8.380 nan 0.000 0.582 3 I N -1.911 118.648 120.570 -0.018 0.000 2.707 3 I HA 0.524 4.694 4.170 0.000 0.000 0.309 3 I C 0.146 176.249 176.117 -0.023 0.000 1.001 3 I CA -0.843 60.443 61.300 -0.023 0.000 1.129 3 I CB 0.952 38.936 38.000 -0.027 0.000 1.308 3 I HN 0.576 nan 8.210 nan 0.000 0.466 4 R N 3.486 123.969 120.500 -0.028 0.000 2.545 4 R HA 0.516 4.856 4.340 0.000 0.000 0.289 4 R C -2.754 173.521 176.300 -0.042 0.000 1.327 4 R CA -1.480 54.603 56.100 -0.029 0.000 1.040 4 R CB 0.748 31.034 30.300 -0.025 0.000 1.176 4 R HN 0.537 nan 8.270 nan 0.000 0.518 5 P HA 0.061 nan 4.420 nan 0.000 0.271 5 P C -0.608 176.645 177.300 -0.077 0.000 1.216 5 P CA -0.401 62.664 63.100 -0.058 0.000 0.776 5 P CB 0.865 32.538 31.700 -0.046 0.000 0.881 6 L N 4.900 126.043 121.223 -0.133 0.000 2.313 6 L HA 0.116 4.456 4.340 0.000 0.000 0.282 6 L C 0.489 177.200 176.870 -0.265 0.000 1.092 6 L CA -0.168 54.516 54.840 -0.261 0.000 0.831 6 L CB -0.702 41.125 42.059 -0.386 0.000 1.159 6 L HN 0.758 nan 8.230 nan 0.000 0.442 7 H N 3.482 122.547 119.070 -0.007 0.000 2.313 7 H HA -0.236 4.320 4.556 0.000 0.000 0.259 7 H C 0.834 176.159 175.328 -0.006 0.000 0.686 7 H CA 1.065 57.110 56.048 -0.006 0.000 1.297 7 H CB -0.826 28.934 29.762 -0.003 0.000 1.314 7 H HN 0.872 nan 8.280 nan 0.000 0.381 8 D N 0.633 121.119 120.400 0.143 0.000 2.136 8 D HA -0.245 4.395 4.640 0.000 0.000 0.181 8 D C -0.251 176.077 176.300 0.046 0.000 1.459 8 D CA 1.159 55.216 54.000 0.094 0.000 1.512 8 D CB -0.676 40.196 40.800 0.121 0.000 1.370 8 D HN 0.651 nan 8.370 nan 0.000 0.544 9 R N 0.678 121.192 120.500 0.023 0.000 2.543 9 R HA 0.496 4.836 4.340 0.000 0.000 0.277 9 R C 0.146 176.433 176.300 -0.022 0.000 1.074 9 R CA -0.124 55.967 56.100 -0.015 0.000 1.076 9 R CB 0.953 31.227 30.300 -0.044 0.000 0.993 9 R HN 0.131 nan 8.270 nan 0.000 0.459 10 V N 4.147 124.039 119.914 -0.037 0.000 2.604 10 V HA 0.463 4.583 4.120 0.000 0.000 0.305 10 V C 0.492 176.547 176.094 -0.064 0.000 1.043 10 V CA -0.784 61.492 62.300 -0.040 0.000 0.888 10 V CB 2.136 33.941 31.823 -0.031 0.000 0.995 10 V HN 0.550 nan 8.190 nan 0.000 0.429 11 I N 5.237 125.776 120.570 -0.051 0.000 2.312 11 I HA 0.550 4.721 4.170 0.000 0.000 0.290 11 I C -0.166 175.922 176.117 -0.048 0.000 1.008 11 I CA -0.484 60.782 61.300 -0.058 0.000 1.226 11 I CB 1.551 39.524 38.000 -0.045 0.000 1.371 11 I HN 0.608 nan 8.210 nan 0.000 0.468 12 V N 4.039 123.911 119.914 -0.069 0.000 3.074 12 V HA 0.697 4.817 4.120 0.000 0.000 0.314 12 V C -0.847 175.233 176.094 -0.023 0.000 1.117 12 V CA -0.853 61.423 62.300 -0.038 0.000 1.014 12 V CB 2.083 33.876 31.823 -0.049 0.000 1.057 12 V HN 0.788 nan 8.190 nan 0.000 0.438 13 K N 2.180 122.595 120.400 0.025 0.000 2.324 13 K HA 0.629 4.949 4.320 0.000 0.000 0.253 13 K C -0.530 176.125 176.600 0.092 0.000 0.932 13 K CA -0.868 55.442 56.287 0.038 0.000 0.799 13 K CB 2.632 35.146 32.500 0.024 0.000 1.154 13 K HN 0.846 nan 8.250 nan 0.000 0.425 14 R N 2.032 122.593 120.500 0.101 0.000 2.707 14 R HA 0.184 4.524 4.340 0.000 0.000 0.270 14 R C -0.218 176.131 176.300 0.081 0.000 1.083 14 R CA 0.030 56.216 56.100 0.142 0.000 1.182 14 R CB 0.773 31.156 30.300 0.139 0.000 1.084 14 R HN 0.687 nan 8.270 nan 0.000 0.528 15 K N 0.856 121.293 120.400 0.062 0.000 2.270 15 K HA 0.229 4.549 4.320 0.000 0.000 0.248 15 K C -0.750 175.859 176.600 0.014 0.000 1.076 15 K CA -0.911 55.393 56.287 0.028 0.000 0.957 15 K CB 0.461 32.970 32.500 0.015 0.000 1.400 15 K HN 0.444 nan 8.250 nan 0.000 0.573 16 E N 1.995 122.197 120.200 0.003 0.000 2.265 16 E HA 0.033 4.383 4.350 0.000 0.000 0.272 16 E C -0.270 176.328 176.600 -0.004 0.000 1.067 16 E CA 0.005 56.406 56.400 0.001 0.000 0.900 16 E CB 0.283 29.983 29.700 -0.001 0.000 1.017 16 E HN 0.238 nan 8.360 nan 0.000 0.431 17 V N 4.837 124.751 119.914 0.001 0.000 2.668 17 V HA -0.191 3.929 4.120 0.000 0.000 0.223 17 V C 0.779 176.870 176.094 -0.005 0.000 1.194 17 V CA 1.094 63.394 62.300 -0.000 0.000 1.338 17 V CB -1.899 29.927 31.823 0.004 0.000 1.270 17 V HN 0.803 nan 8.190 nan 0.000 0.494 18 E N 1.092 121.286 120.200 -0.010 0.000 2.313 18 E HA -0.154 4.196 4.350 0.000 0.000 0.190 18 E C 0.402 176.997 176.600 -0.009 0.000 1.406 18 E CA 0.408 56.802 56.400 -0.011 0.000 0.668 18 E CB -0.691 29.004 29.700 -0.009 0.000 1.135 18 E HN 0.786 nan 8.360 nan 0.000 0.375 19 T N 2.461 117.009 114.554 -0.010 0.000 2.750 19 T HA -0.071 4.279 4.350 0.000 0.000 0.277 19 T C 0.505 175.201 174.700 -0.007 0.000 0.996 19 T CA 0.278 62.373 62.100 -0.008 0.000 1.195 19 T CB 0.192 69.055 68.868 -0.009 0.000 0.963 19 T HN 0.120 nan 8.240 nan 0.000 0.516 20 K N 3.432 123.829 120.400 -0.005 0.000 2.079 20 K HA 0.115 4.435 4.320 0.000 0.000 0.255 20 K C 1.054 177.651 176.600 -0.005 0.000 1.114 20 K CA 0.007 56.291 56.287 -0.005 0.000 1.056 20 K CB -0.183 32.316 32.500 -0.003 0.000 1.176 20 K HN 0.754 nan 8.250 nan 0.000 0.353 21 S N 0.154 115.851 115.700 -0.006 0.000 2.501 21 S HA 0.121 4.591 4.470 0.000 0.000 0.250 21 S C 0.572 175.168 174.600 -0.006 0.000 0.959 21 S CA -0.145 58.052 58.200 -0.005 0.000 1.250 21 S CB -0.234 62.963 63.200 -0.006 0.000 0.933 21 S HN 0.377 nan 8.310 nan 0.000 0.420 22 A N 1.729 124.544 122.820 -0.008 0.000 2.603 22 A HA 0.458 4.778 4.320 0.000 0.000 0.235 22 A C 1.721 179.301 177.584 -0.007 0.000 1.035 22 A CA 1.231 53.263 52.037 -0.009 0.000 0.755 22 A CB -1.204 17.790 19.000 -0.011 0.000 0.954 22 A HN 2.125 nan 8.150 nan 0.000 0.511 23 G N 1.124 109.919 108.800 -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 1.406 176.303 174.900 -0.005 0.000 1.117 23 G CA 1.020 46.117 45.100 -0.006 0.000 0.657 23 G HN 2.883 nan 8.290 nan 0.000 0.512 24 G N -0.428 108.369 108.800 -0.005 0.000 2.104 24 G HA2 0.204 4.164 3.960 0.000 0.000 0.055 24 G HA3 0.204 4.164 3.960 0.000 0.000 0.055 24 G C 0.891 175.789 174.900 -0.004 0.000 0.815 24 G CA 0.319 45.417 45.100 -0.004 0.000 1.125 24 G HN 0.860 nan 8.290 nan 0.000 0.379 25 I N 1.613 122.181 120.570 -0.003 0.000 2.676 25 I HA 0.084 4.254 4.170 0.000 0.000 0.259 25 I C 0.835 176.951 176.117 -0.003 0.000 1.194 25 I CA 0.576 61.875 61.300 -0.003 0.000 1.473 25 I CB -0.068 37.931 38.000 -0.002 0.000 1.096 25 I HN -0.014 nan 8.210 nan 0.000 0.443 26 V N 3.117 123.030 119.914 -0.003 0.000 2.455 26 V HA 0.043 4.163 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 -0.294 62.004 62.300 -0.003 0.000 0.976 26 V CB 1.199 33.020 31.823 -0.003 0.000 0.993 26 V HN 0.128 nan 8.190 nan 0.000 0.475 27 L N 5.142 126.363 121.223 -0.003 0.000 2.423 27 L HA 0.153 4.493 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 0.508 55.346 54.840 -0.003 0.000 1.199 27 L CB -0.007 42.050 42.059 -0.002 0.000 1.407 27 L HN 0.787 nan 8.230 nan 0.000 0.410 28 T N 1.206 115.758 114.554 -0.004 0.000 2.576 28 T HA 0.064 4.414 4.350 0.000 0.000 0.251 28 T C 1.066 175.764 174.700 -0.003 0.000 1.050 28 T CA -0.006 62.092 62.100 -0.004 0.000 1.286 28 T CB -0.488 68.377 68.868 -0.005 0.000 1.028 28 T HN 0.668 nan 8.240 nan 0.000 0.509 29 G N 4.628 113.426 108.800 -0.003 0.000 2.414 29 G HA2 0.222 4.182 3.960 0.000 0.000 0.236 29 G HA3 0.222 4.182 3.960 0.000 0.000 0.236 29 G C 0.275 175.174 174.900 -0.002 0.000 1.293 29 G CA -0.623 44.476 45.100 -0.002 0.000 0.869 29 G HN 0.844 nan 8.290 nan 0.000 0.556 30 S N 0.474 116.173 115.700 -0.002 0.000 2.673 30 S HA 0.198 4.668 4.470 0.000 0.000 0.308 30 S C 1.272 175.872 174.600 -0.001 0.000 1.246 30 S CA 0.303 58.502 58.200 -0.001 0.000 1.077 30 S CB 0.436 63.636 63.200 -0.000 0.000 0.814 30 S HN 1.005 nan 8.310 nan 0.000 0.503 31 A N 4.134 126.953 122.820 -0.002 0.000 2.462 31 A HA 0.619 4.939 4.320 0.000 0.000 0.261 31 A C 0.944 178.528 177.584 -0.000 0.000 1.323 31 A CA 0.261 52.297 52.037 -0.001 0.000 0.913 31 A CB -0.783 18.216 19.000 -0.003 0.000 1.028 31 A HN 1.898 nan 8.150 nan 0.000 0.511 32 A N -1.556 121.265 122.820 0.001 0.000 2.429 32 A HA 0.281 4.601 4.320 0.000 0.000 0.290 32 A C 0.341 177.926 177.584 0.002 0.000 1.439 32 A CA 0.928 52.967 52.037 0.002 0.000 0.731 32 A CB -1.808 17.195 19.000 0.004 0.000 1.138 32 A HN 2.348 nan 8.150 nan 0.000 0.384 33 A N -0.225 122.595 122.820 0.000 0.000 2.594 33 A HA 0.866 5.186 4.320 0.000 0.000 0.295 33 A C -0.525 177.057 177.584 -0.003 0.000 1.071 33 A CA -0.031 52.004 52.037 -0.002 0.000 0.685 33 A CB 1.170 20.166 19.000 -0.007 0.000 1.285 33 A HN 1.201 nan 8.150 nan 0.000 0.405 34 K N -0.047 120.350 120.400 -0.005 0.000 2.306 34 K HA 0.730 5.050 4.320 0.000 0.000 0.236 34 K C 0.075 176.658 176.600 -0.028 0.000 1.013 34 K CA -0.290 55.995 56.287 -0.003 0.000 0.857 34 K CB 1.895 34.405 32.500 0.017 0.000 1.214 34 K HN 0.760 nan 8.250 nan 0.000 0.449 35 S N -0.635 115.047 115.700 -0.031 0.000 2.586 35 S HA 0.261 4.731 4.470 0.000 0.000 0.274 35 S C 0.211 174.696 174.600 -0.191 0.000 1.281 35 S CA -0.307 57.844 58.200 -0.081 0.000 1.035 35 S CB 0.540 63.708 63.200 -0.052 0.000 0.962 35 S HN 0.659 nan 8.310 nan 0.000 0.512 36 T N 1.628 115.994 114.554 -0.313 0.000 3.044 36 T HA 0.369 4.719 4.350 0.000 0.000 0.260 36 T C 0.447 174.703 174.700 -0.741 0.000 1.019 36 T CA -0.325 61.359 62.100 -0.694 0.000 0.921 36 T CB 0.088 68.661 68.868 -0.492 0.000 1.053 36 T HN 0.389 nan 8.240 nan 0.000 0.533 37 R N 0.980 121.280 120.500 -0.334 0.000 2.532 37 R HA 0.767 5.107 4.340 0.000 0.000 0.272 37 R C 0.391 176.684 176.300 -0.012 0.000 1.032 37 R CA 0.175 56.176 56.100 -0.166 0.000 1.089 37 R CB 1.056 31.306 30.300 -0.082 0.000 1.098 37 R HN 0.399 nan 8.270 nan 0.000 0.526 38 G N -0.039 108.818 108.800 0.094 0.000 2.616 38 G HA2 0.256 4.216 3.960 0.000 0.000 0.294 38 G HA3 0.256 4.216 3.960 0.000 0.000 0.294 38 G C -1.652 173.320 174.900 0.120 0.000 1.489 38 G CA -0.663 44.546 45.100 0.181 0.000 0.836 38 G HN 0.446 nan 8.290 nan 0.000 0.527 39 E N 0.213 120.464 120.200 0.086 0.000 2.197 39 E HA 0.493 4.843 4.350 0.000 0.000 0.281 39 E C -0.172 176.455 176.600 0.046 0.000 0.995 39 E CA -0.584 55.849 56.400 0.055 0.000 0.808 39 E CB 1.694 31.416 29.700 0.036 0.000 1.093 39 E HN 0.260 nan 8.360 nan 0.000 0.394 40 V N 6.659 126.595 119.914 0.038 0.000 2.455 40 V HA 0.034 4.154 4.120 0.000 0.000 0.273 40 V C 1.008 177.109 176.094 0.011 0.000 1.045 40 V CA 0.197 62.510 62.300 0.022 0.000 0.976 40 V CB 0.764 32.601 31.823 0.023 0.000 0.993 40 V HN 0.760 nan 8.190 nan 0.000 0.475 41 L N 3.835 125.059 121.223 0.002 0.000 2.269 41 L HA 0.557 4.897 4.340 0.000 0.000 0.200 41 L C 1.004 177.871 176.870 -0.005 0.000 1.069 41 L CA 0.977 55.816 54.840 -0.002 0.000 0.804 41 L CB -0.087 41.968 42.059 -0.006 0.000 0.987 41 L HN 0.729 nan 8.230 nan 0.000 0.468 42 A N -0.679 122.134 122.820 -0.010 0.000 2.566 42 A HA 0.776 5.096 4.320 0.000 0.000 0.292 42 A C -1.375 176.203 177.584 -0.010 0.000 1.112 42 A CA -0.441 51.590 52.037 -0.010 0.000 0.707 42 A CB 1.858 20.850 19.000 -0.014 0.000 1.302 42 A HN -0.187 nan 8.150 nan 0.000 0.409 43 V N 0.132 120.042 119.914 -0.006 0.000 2.789 43 V HA 0.707 4.827 4.120 0.000 0.000 0.311 43 V C 0.695 176.791 176.094 0.002 0.000 1.073 43 V CA -0.163 62.137 62.300 -0.000 0.000 0.921 43 V CB 1.944 33.770 31.823 0.006 0.000 1.009 43 V HN 1.377 nan 8.190 nan 0.000 0.426 44 G N 1.421 110.227 108.800 0.009 0.000 2.425 44 G HA2 0.292 4.252 3.960 0.000 0.000 0.302 44 G HA3 0.292 4.252 3.960 0.000 0.000 0.302 44 G C 0.688 175.613 174.900 0.042 0.000 1.159 44 G CA -0.456 44.657 45.100 0.021 0.000 0.865 44 G HN 0.672 nan 8.290 nan 0.000 0.515 45 N N 0.502 119.236 118.700 0.056 0.000 2.069 45 N HA -0.108 4.632 4.740 0.000 0.000 0.196 45 N C 1.219 176.758 175.510 0.048 0.000 1.024 45 N CA 1.938 55.019 53.050 0.052 0.000 0.869 45 N CB -0.219 38.306 38.487 0.065 0.000 1.035 45 N HN 1.134 nan 8.380 nan 0.000 0.434 46 G N -0.815 108.028 108.800 0.072 0.000 2.317 46 G HA2 -0.037 3.923 3.960 0.000 0.000 0.445 46 G HA3 -0.037 3.923 3.960 0.000 0.000 0.445 46 G C -1.078 173.839 174.900 0.028 0.000 1.486 46 G CA -0.844 44.284 45.100 0.047 0.000 0.991 46 G HN 0.200 nan 8.290 nan 0.000 0.660 47 R N 0.112 120.618 120.500 0.011 0.000 2.583 47 R HA 0.134 4.474 4.340 0.000 0.000 0.274 47 R C 1.084 177.328 176.300 -0.093 0.000 0.998 47 R CA 0.157 56.240 56.100 -0.029 0.000 1.081 47 R CB 0.028 30.323 30.300 -0.008 0.000 0.940 47 R HN 0.460 nan 8.270 nan 0.000 0.413 48 I N 4.195 124.652 120.570 -0.188 0.000 3.462 48 I HA -0.056 4.114 4.170 0.000 0.000 0.290 48 I C 1.046 177.097 176.117 -0.109 0.000 1.236 48 I CA -0.075 61.114 61.300 -0.186 0.000 1.418 48 I CB 0.001 37.811 38.000 -0.316 0.000 1.102 48 I HN 0.550 nan 8.210 nan 0.000 0.441 49 L N 2.356 123.527 121.223 -0.086 0.000 2.685 49 L HA -0.219 4.121 4.340 0.000 0.000 0.305 49 L C 1.115 177.962 176.870 -0.037 0.000 1.258 49 L CA 1.103 55.913 54.840 -0.050 0.000 0.876 49 L CB -0.055 41.986 42.059 -0.029 0.000 1.124 49 L HN 0.421 nan 8.230 nan 0.000 0.507 50 E N 2.367 122.550 120.200 -0.029 0.000 2.553 50 E HA -0.341 4.009 4.350 0.000 0.000 0.264 50 E C 0.738 177.324 176.600 -0.024 0.000 1.068 50 E CA 0.574 56.961 56.400 -0.022 0.000 0.774 50 E CB -0.546 29.145 29.700 -0.016 0.000 1.349 50 E HN 0.943 nan 8.360 nan 0.000 0.404 51 N N -1.171 117.511 118.700 -0.030 0.000 2.255 51 N HA -0.280 4.460 4.740 0.000 0.000 0.167 51 N C 0.413 175.906 175.510 -0.028 0.000 0.511 51 N CA 2.950 55.984 53.050 -0.028 0.000 1.462 51 N CB -1.640 36.836 38.487 -0.019 0.000 1.370 51 N HN 0.651 nan 8.380 nan 0.000 0.407 52 G N 1.244 110.032 108.800 -0.020 0.000 2.349 52 G HA2 0.222 4.182 3.960 0.000 0.000 0.279 52 G HA3 0.222 4.182 3.960 0.000 0.000 0.279 52 G C -0.108 174.781 174.900 -0.019 0.000 0.739 52 G CA 1.555 46.645 45.100 -0.017 0.000 1.132 52 G HN 0.934 nan 8.290 nan 0.000 0.306 53 E N -0.530 119.658 120.200 -0.020 0.000 9.220 53 E HA -0.161 4.189 4.350 0.000 0.000 0.468 53 E C -0.469 176.114 176.600 -0.029 0.000 1.430 53 E CA 0.901 57.289 56.400 -0.020 0.000 2.492 53 E CB -0.735 28.957 29.700 -0.014 0.000 1.039 53 E HN 0.838 nan 8.360 nan 0.000 0.325 54 V N 1.099 120.998 119.914 -0.025 0.000 2.559 54 V HA 0.283 4.403 4.120 0.000 0.000 0.289 54 V C -0.475 175.608 176.094 -0.018 0.000 1.036 54 V CA -0.751 61.529 62.300 -0.033 0.000 0.887 54 V CB 1.408 33.209 31.823 -0.037 0.000 1.022 54 V HN 0.575 nan 8.190 nan 0.000 0.442 55 K N 5.479 125.869 120.400 -0.016 0.000 2.249 55 K HA 0.531 4.851 4.320 0.000 0.000 0.280 55 K C -2.626 173.975 176.600 0.001 0.000 1.033 55 K CA -1.335 54.948 56.287 -0.006 0.000 0.946 55 K CB 1.629 34.126 32.500 -0.005 0.000 1.005 55 K HN 0.309 nan 8.250 nan 0.000 0.469 56 P HA 0.087 nan 4.420 nan 0.000 0.274 56 P C -0.232 177.076 177.300 0.013 0.000 1.264 56 P CA -0.358 62.749 63.100 0.011 0.000 0.795 56 P CB 0.546 32.251 31.700 0.009 0.000 1.064 57 L N 0.282 121.515 121.223 0.016 0.000 2.360 57 L HA 0.265 4.605 4.340 0.000 0.000 0.271 57 L C 0.886 177.765 176.870 0.015 0.000 1.057 57 L CA -0.250 54.600 54.840 0.017 0.000 0.803 57 L CB 0.420 42.491 42.059 0.019 0.000 1.207 57 L HN 0.197 nan 8.230 nan 0.000 0.445 58 D N 0.011 120.421 120.400 0.016 0.000 2.328 58 D HA 0.058 4.698 4.640 0.000 0.000 0.221 58 D C -0.055 176.256 176.300 0.017 0.000 1.072 58 D CA 0.254 54.263 54.000 0.015 0.000 0.850 58 D CB 0.365 41.174 40.800 0.015 0.000 0.922 58 D HN 0.219 nan 8.370 nan 0.000 0.516 59 V N -1.053 118.872 119.914 0.019 0.000 2.483 59 V HA 0.501 4.621 4.120 0.000 0.000 0.295 59 V C -0.120 175.984 176.094 0.016 0.000 1.035 59 V CA -1.092 61.220 62.300 0.020 0.000 0.896 59 V CB 1.810 33.648 31.823 0.025 0.000 0.986 59 V HN -0.040 nan 8.190 nan 0.000 0.447 60 K N 3.105 123.514 120.400 0.015 0.000 2.139 60 K HA 0.684 5.004 4.320 0.000 0.000 0.243 60 K C -0.646 175.961 176.600 0.012 0.000 0.983 60 K CA -0.810 55.485 56.287 0.012 0.000 0.890 60 K CB 1.851 34.358 32.500 0.011 0.000 1.090 60 K HN 0.508 nan 8.250 nan 0.000 0.445 61 V N 1.609 121.528 119.914 0.009 0.000 2.441 61 V HA 0.148 4.268 4.120 0.000 0.000 0.279 61 V C 1.266 177.366 176.094 0.010 0.000 0.990 61 V CA 1.413 63.718 62.300 0.008 0.000 1.116 61 V CB -0.624 31.203 31.823 0.005 0.000 0.977 61 V HN 1.146 nan 8.190 nan 0.000 0.470 62 G N 3.354 112.161 108.800 0.012 0.000 2.168 62 G HA2 -0.158 3.802 3.960 0.000 0.000 0.197 62 G HA3 -0.158 3.802 3.960 0.000 0.000 0.197 62 G C -0.101 174.809 174.900 0.017 0.000 0.997 62 G CA -0.192 44.916 45.100 0.014 0.000 0.658 62 G HN 0.622 nan 8.290 nan 0.000 0.513 63 D N 0.255 120.667 120.400 0.020 0.000 2.368 63 D HA 0.439 5.079 4.640 0.000 0.000 0.240 63 D C 0.971 177.289 176.300 0.031 0.000 1.169 63 D CA 0.367 54.381 54.000 0.024 0.000 0.906 63 D CB 0.914 41.730 40.800 0.026 0.000 1.187 63 D HN 0.344 nan 8.370 nan 0.000 0.435 64 I N 0.762 121.350 120.570 0.029 0.000 2.336 64 I HA 0.273 4.443 4.170 0.000 0.000 0.292 64 I C -0.042 176.099 176.117 0.040 0.000 0.991 64 I CA -0.793 60.527 61.300 0.034 0.000 1.227 64 I CB 1.469 39.481 38.000 0.021 0.000 1.366 64 I HN 0.002 nan 8.210 nan 0.000 0.466 65 V N 4.034 123.985 119.914 0.061 0.000 2.841 65 V HA 0.595 4.715 4.120 0.000 0.000 0.310 65 V C -0.505 175.621 176.094 0.053 0.000 1.090 65 V CA -0.813 61.533 62.300 0.076 0.000 0.930 65 V CB 1.911 33.810 31.823 0.127 0.000 1.014 65 V HN 0.536 nan 8.190 nan 0.000 0.425 66 I N 5.286 125.862 120.570 0.011 0.000 2.325 66 I HA 0.534 4.704 4.170 0.000 0.000 0.291 66 I C -0.111 176.003 176.117 -0.005 0.000 1.019 66 I CA -0.128 61.122 61.300 -0.082 0.000 1.302 66 I CB 0.799 38.755 38.000 -0.074 0.000 1.401 66 I HN 0.798 nan 8.210 nan 0.000 0.485 67 F N 4.673 124.626 119.950 0.005 0.000 2.572 67 F HA 0.490 5.017 4.527 0.000 0.000 0.342 67 F C -0.093 175.712 175.800 0.008 0.000 1.064 67 F CA -1.309 56.695 58.000 0.007 0.000 1.008 67 F CB 0.704 39.708 39.000 0.006 0.000 1.303 67 F HN 0.345 nan 8.300 nan 0.000 0.492 68 N N 1.476 120.380 118.700 0.340 0.000 2.485 68 N HA 0.035 4.775 4.740 0.000 0.000 0.243 68 N C -1.399 174.349 175.510 0.396 0.000 0.987 68 N CA -0.328 52.861 53.050 0.231 0.000 0.940 68 N CB 0.404 38.974 38.487 0.140 0.000 1.122 68 N HN 0.695 nan 8.380 nan 0.000 0.509 69 D N 3.165 123.794 120.400 0.382 0.000 2.342 69 D HA 0.327 4.967 4.640 0.000 0.000 0.260 69 D C -0.005 176.401 176.300 0.177 0.000 1.278 69 D CA 0.461 54.679 54.000 0.362 0.000 0.910 69 D CB 0.604 41.610 40.800 0.342 0.000 1.079 69 D HN 0.765 nan 8.370 nan 0.000 0.496 70 G N 2.431 111.314 108.800 0.139 0.000 2.753 70 G HA2 -0.002 3.958 3.960 0.000 0.000 0.303 70 G HA3 -0.002 3.958 3.960 0.000 0.000 0.303 70 G C 0.072 175.034 174.900 0.104 0.000 1.242 70 G CA -0.549 44.623 45.100 0.121 0.000 0.810 70 G HN 0.373 nan 8.290 nan 0.000 0.515 71 Y N 0.980 121.294 120.300 0.024 0.000 2.256 71 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 71 Y C 2.659 178.559 175.900 0.001 0.000 1.155 71 Y CA 2.796 60.903 58.100 0.011 0.000 1.203 71 Y CB -0.135 38.331 38.460 0.010 0.000 0.980 71 Y HN 0.483 nan 8.280 nan 0.000 0.530 72 G N -0.482 108.400 108.800 0.137 0.000 2.501 72 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 72 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 72 G C 0.282 175.148 174.900 -0.056 0.000 1.114 72 G CA 0.864 46.001 45.100 0.061 0.000 0.757 72 G HN 0.157 nan 8.290 nan 0.000 0.559 73 V N 0.791 120.645 119.914 -0.101 0.000 2.539 73 V HA 0.470 4.590 4.120 0.000 0.000 0.292 73 V C -0.276 175.718 176.094 -0.167 0.000 1.045 73 V CA -0.848 61.362 62.300 -0.149 0.000 0.945 73 V CB 1.716 33.437 31.823 -0.171 0.000 0.993 73 V HN 0.096 nan 8.190 nan 0.000 0.464 74 K N 1.727 122.034 120.400 -0.154 0.000 2.385 74 K HA 0.603 4.923 4.320 0.000 0.000 0.248 74 K C -0.775 175.758 176.600 -0.111 0.000 0.955 74 K CA -0.617 55.588 56.287 -0.137 0.000 0.816 74 K CB 2.323 34.747 32.500 -0.126 0.000 1.250 74 K HN 0.538 nan 8.250 nan 0.000 0.434 75 S N 1.287 116.934 115.700 -0.089 0.000 2.442 75 S HA 0.345 4.815 4.470 0.000 0.000 0.297 75 S C -0.804 173.764 174.600 -0.054 0.000 1.131 75 S CA -0.413 57.749 58.200 -0.065 0.000 1.092 75 S CB 0.484 63.654 63.200 -0.049 0.000 0.998 75 S HN 0.394 nan 8.310 nan 0.000 0.478 76 E N 2.250 122.422 120.200 -0.048 0.000 2.456 76 E HA 0.474 4.824 4.350 0.000 0.000 0.276 76 E C -1.349 175.233 176.600 -0.030 0.000 0.981 76 E CA -0.793 55.583 56.400 -0.040 0.000 0.814 76 E CB 1.852 31.525 29.700 -0.045 0.000 1.382 76 E HN 0.399 nan 8.360 nan 0.000 0.459 77 K N 0.953 121.338 120.400 -0.026 0.000 2.545 77 K HA 0.497 4.817 4.320 0.000 0.000 0.252 77 K C -1.356 175.233 176.600 -0.018 0.000 0.948 77 K CA -0.258 56.017 56.287 -0.020 0.000 0.827 77 K CB 0.896 33.386 32.500 -0.016 0.000 1.128 77 K HN 0.253 nan 8.250 nan 0.000 0.429 78 I N 4.041 124.602 120.570 -0.016 0.000 2.411 78 I HA 0.214 4.384 4.170 0.000 0.000 0.284 78 I C -0.319 175.792 176.117 -0.011 0.000 1.012 78 I CA -0.017 61.274 61.300 -0.015 0.000 1.119 78 I CB 1.695 39.685 38.000 -0.017 0.000 1.261 78 I HN 0.765 nan 8.210 nan 0.000 0.448 79 D N 4.189 124.583 120.400 -0.010 0.000 3.077 79 D HA -0.287 4.353 4.640 0.000 0.000 0.217 79 D C 0.117 176.413 176.300 -0.007 0.000 1.162 79 D CA 0.921 54.916 54.000 -0.008 0.000 0.943 79 D CB -0.830 39.966 40.800 -0.007 0.000 1.122 79 D HN 0.877 nan 8.370 nan 0.000 0.413 80 N N 0.187 118.883 118.700 -0.008 0.000 2.929 80 N HA -0.163 4.577 4.740 0.000 0.000 0.249 80 N C -1.015 174.491 175.510 -0.005 0.000 1.095 80 N CA 0.991 54.037 53.050 -0.007 0.000 0.670 80 N CB -0.545 37.939 38.487 -0.005 0.000 0.968 80 N HN 0.421 nan 8.380 nan 0.000 0.564 81 E N 0.243 120.439 120.200 -0.007 0.000 2.331 81 E HA 0.307 4.657 4.350 0.000 0.000 0.275 81 E C -0.996 175.600 176.600 -0.006 0.000 0.895 81 E CA -0.600 55.798 56.400 -0.004 0.000 0.753 81 E CB 1.028 30.726 29.700 -0.003 0.000 1.216 81 E HN 0.042 nan 8.360 nan 0.000 0.434 82 E N 1.884 122.082 120.200 -0.003 0.000 2.029 82 E HA 0.182 4.532 4.350 0.000 0.000 0.276 82 E C -0.663 175.935 176.600 -0.005 0.000 1.163 82 E CA -0.134 56.264 56.400 -0.003 0.000 0.909 82 E CB 0.343 30.045 29.700 0.004 0.000 1.046 82 E HN 0.330 nan 8.360 nan 0.000 0.406 83 V N 0.861 120.765 119.914 -0.018 0.000 2.769 83 V HA 0.619 4.739 4.120 0.000 0.000 0.312 83 V C -0.515 175.546 176.094 -0.055 0.000 1.061 83 V CA -1.170 61.113 62.300 -0.029 0.000 0.931 83 V CB 1.622 33.427 31.823 -0.030 0.000 1.010 83 V HN 0.207 nan 8.190 nan 0.000 0.433 84 L N 4.069 125.241 121.223 -0.085 0.000 2.333 84 L HA 0.693 5.033 4.340 0.000 0.000 0.269 84 L C -0.342 176.434 176.870 -0.157 0.000 1.010 84 L CA -0.816 53.940 54.840 -0.140 0.000 0.818 84 L CB 1.478 43.404 42.059 -0.221 0.000 1.306 84 L HN 0.603 nan 8.230 nan 0.000 0.430 85 I N 3.890 124.366 120.570 -0.158 0.000 2.563 85 I HA 0.388 4.558 4.170 0.000 0.000 0.276 85 I C -0.358 175.672 176.117 -0.146 0.000 1.074 85 I CA -0.180 61.040 61.300 -0.132 0.000 1.124 85 I CB 0.805 38.747 38.000 -0.097 0.000 1.225 85 I HN 0.600 nan 8.210 nan 0.000 0.482 86 M N 3.366 122.865 119.600 -0.169 0.000 2.761 86 M HA 0.664 5.144 4.480 0.000 0.000 0.305 86 M C -0.213 176.039 176.300 -0.081 0.000 1.235 86 M CA -0.491 54.727 55.300 -0.136 0.000 0.850 86 M CB 1.715 34.200 32.600 -0.190 0.000 1.744 86 M HN 0.365 nan 8.290 nan 0.000 0.480 87 S N -0.441 115.235 115.700 -0.040 0.000 2.617 87 S HA 0.198 4.668 4.470 0.000 0.000 0.269 87 S C 0.750 175.349 174.600 -0.002 0.000 1.292 87 S CA -0.098 58.096 58.200 -0.010 0.000 1.010 87 S CB 1.262 64.470 63.200 0.013 0.000 0.944 87 S HN 0.866 nan 8.310 nan 0.000 0.536 88 E N 1.207 121.414 120.200 0.011 0.000 2.219 88 E HA -0.163 4.187 4.350 0.000 0.000 0.198 88 E C 1.585 178.204 176.600 0.031 0.000 0.998 88 E CA 1.332 57.745 56.400 0.021 0.000 0.818 88 E CB -0.360 29.354 29.700 0.023 0.000 0.741 88 E HN 0.772 nan 8.360 nan 0.000 0.477 89 S N 0.900 116.618 115.700 0.030 0.000 2.420 89 S HA -0.157 4.314 4.470 0.000 0.000 0.237 89 S C 1.170 175.797 174.600 0.046 0.000 1.023 89 S CA 1.293 59.514 58.200 0.035 0.000 0.991 89 S CB -0.074 63.146 63.200 0.034 0.000 0.792 89 S HN 0.354 nan 8.310 nan 0.000 0.488 90 D N 0.351 120.779 120.400 0.048 0.000 2.366 90 D HA 0.200 4.840 4.640 0.000 0.000 0.205 90 D C 0.426 176.797 176.300 0.119 0.000 1.022 90 D CA 0.161 54.206 54.000 0.075 0.000 0.868 90 D CB 0.223 41.052 40.800 0.048 0.000 0.953 90 D HN 0.360 nan 8.370 nan 0.000 0.514 91 I N 1.873 122.501 120.570 0.096 0.000 2.471 91 I HA 0.050 4.220 4.170 0.000 0.000 0.286 91 I C 1.421 177.592 176.117 0.091 0.000 1.079 91 I CA -0.084 61.291 61.300 0.124 0.000 1.398 91 I CB 1.507 39.562 38.000 0.092 0.000 1.403 91 I HN -0.212 nan 8.210 nan 0.000 0.530 92 L N 5.692 126.969 121.223 0.091 0.000 2.388 92 L HA 0.418 4.758 4.340 0.000 0.000 0.209 92 L C 0.785 177.677 176.870 0.037 0.000 1.061 92 L CA 0.304 55.177 54.840 0.055 0.000 0.834 92 L CB 0.069 42.154 42.059 0.042 0.000 1.029 92 L HN 0.762 nan 8.230 nan 0.000 0.473 93 A N -0.286 122.556 122.820 0.037 0.000 2.581 93 A HA 0.728 5.048 4.320 0.000 0.000 0.290 93 A C -1.640 175.960 177.584 0.028 0.000 1.119 93 A CA -0.424 51.627 52.037 0.024 0.000 0.670 93 A CB 1.280 20.286 19.000 0.010 0.000 1.280 93 A HN -0.014 nan 8.150 nan 0.000 0.425 94 I N 0.937 121.519 120.570 0.020 0.000 2.447 94 I HA 0.363 4.533 4.170 0.000 0.000 0.287 94 I C -0.736 175.388 176.117 0.011 0.000 1.023 94 I CA -0.965 60.348 61.300 0.020 0.000 1.083 94 I CB 2.005 40.018 38.000 0.021 0.000 1.245 94 I HN 0.337 nan 8.210 nan 0.000 0.434 95 V N 6.777 126.696 119.914 0.009 0.000 2.470 95 V HA 0.183 4.303 4.120 0.000 0.000 0.276 95 V C 0.320 176.417 176.094 0.005 0.000 1.040 95 V CA 0.126 62.428 62.300 0.003 0.000 1.008 95 V CB 0.318 32.140 31.823 -0.003 0.000 0.990 95 V HN 0.801 nan 8.190 nan 0.000 0.477 96 E N 3.367 123.569 120.200 0.004 0.000 2.989 96 E HA 0.820 5.171 4.350 0.000 0.000 0.182 96 E C 0.410 177.012 176.600 0.003 0.000 0.730 96 E CA -0.488 55.915 56.400 0.005 0.000 1.204 96 E CB 0.601 30.305 29.700 0.005 0.000 1.863 96 E HN 0.872 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