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_Q 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 1.177 119.870 118.700 -0.011 0.000 2.491 2 N HA 0.817 5.557 4.740 0.000 0.000 0.279 2 N C -1.107 174.394 175.510 -0.015 0.000 1.236 2 N CA -0.339 52.704 53.050 -0.012 0.000 0.982 2 N CB 1.451 39.932 38.487 -0.010 0.000 1.194 2 N HN 0.661 nan 8.380 nan 0.000 0.582 3 I N -1.941 118.618 120.570 -0.018 0.000 2.750 3 I HA 0.516 4.686 4.170 0.000 0.000 0.308 3 I C 0.126 176.228 176.117 -0.024 0.000 1.016 3 I CA -0.839 60.447 61.300 -0.023 0.000 1.098 3 I CB 1.095 39.078 38.000 -0.028 0.000 1.279 3 I HN 0.582 nan 8.210 nan 0.000 0.454 4 R N 3.788 124.270 120.500 -0.029 0.000 2.576 4 R HA 0.512 4.852 4.340 0.000 0.000 0.283 4 R C -2.730 173.544 176.300 -0.043 0.000 1.493 4 R CA -1.486 54.596 56.100 -0.030 0.000 1.170 4 R CB 0.608 30.892 30.300 -0.026 0.000 1.189 4 R HN 0.525 nan 8.270 nan 0.000 0.542 5 P HA 0.027 nan 4.420 nan 0.000 0.271 5 P C -0.614 176.637 177.300 -0.081 0.000 1.218 5 P CA -0.368 62.696 63.100 -0.060 0.000 0.780 5 P CB 0.820 32.492 31.700 -0.047 0.000 0.901 6 L N 4.800 125.940 121.223 -0.139 0.000 2.281 6 L HA 0.122 4.462 4.340 0.000 0.000 0.285 6 L C 0.454 177.146 176.870 -0.297 0.000 1.074 6 L CA -0.234 54.441 54.840 -0.274 0.000 0.817 6 L CB -0.726 41.100 42.059 -0.388 0.000 1.168 6 L HN 0.743 nan 8.230 nan 0.000 0.434 7 H N 3.526 122.592 119.070 -0.007 0.000 2.750 7 H HA -0.227 4.329 4.556 0.000 0.000 0.236 7 H C 0.807 176.132 175.328 -0.006 0.000 0.693 7 H CA 1.119 57.163 56.048 -0.006 0.000 1.469 7 H CB -0.762 28.998 29.762 -0.004 0.000 1.285 7 H HN 0.872 nan 8.280 nan 0.000 0.448 8 D N 0.637 121.123 120.400 0.144 0.000 2.034 8 D HA -0.235 4.405 4.640 0.000 0.000 0.191 8 D C -0.252 176.076 176.300 0.046 0.000 1.386 8 D CA 0.957 55.014 54.000 0.095 0.000 1.458 8 D CB -0.707 40.168 40.800 0.125 0.000 1.379 8 D HN 0.632 nan 8.370 nan 0.000 0.579 9 R N 0.763 121.277 120.500 0.024 0.000 2.643 9 R HA 0.503 4.843 4.340 0.000 0.000 0.270 9 R C 0.172 176.458 176.300 -0.022 0.000 1.061 9 R CA -0.078 56.013 56.100 -0.015 0.000 1.107 9 R CB 0.961 31.235 30.300 -0.043 0.000 0.999 9 R HN 0.139 nan 8.270 nan 0.000 0.460 10 V N 3.849 123.739 119.914 -0.039 0.000 2.656 10 V HA 0.466 4.586 4.120 0.000 0.000 0.307 10 V C 0.441 176.496 176.094 -0.065 0.000 1.051 10 V CA -0.795 61.480 62.300 -0.041 0.000 0.893 10 V CB 2.228 34.032 31.823 -0.032 0.000 0.999 10 V HN 0.554 nan 8.190 nan 0.000 0.426 11 I N 5.047 125.585 120.570 -0.052 0.000 2.307 11 I HA 0.541 4.711 4.170 0.000 0.000 0.289 11 I C -0.201 175.886 176.117 -0.051 0.000 1.021 11 I CA -0.495 60.769 61.300 -0.060 0.000 1.224 11 I CB 1.537 39.509 38.000 -0.046 0.000 1.376 11 I HN 0.609 nan 8.210 nan 0.000 0.470 12 V N 4.009 123.878 119.914 -0.074 0.000 3.074 12 V HA 0.685 4.805 4.120 0.000 0.000 0.314 12 V C -0.784 175.293 176.094 -0.028 0.000 1.117 12 V CA -0.860 61.415 62.300 -0.043 0.000 1.014 12 V CB 2.044 33.833 31.823 -0.057 0.000 1.057 12 V HN 0.774 nan 8.190 nan 0.000 0.438 13 K N 2.289 122.703 120.400 0.023 0.000 2.324 13 K HA 0.622 4.942 4.320 0.000 0.000 0.253 13 K C -0.514 176.142 176.600 0.094 0.000 0.932 13 K CA -0.859 55.451 56.287 0.038 0.000 0.799 13 K CB 2.571 35.085 32.500 0.024 0.000 1.154 13 K HN 0.844 nan 8.250 nan 0.000 0.425 14 R N 2.101 122.663 120.500 0.102 0.000 2.615 14 R HA 0.186 4.526 4.340 0.000 0.000 0.270 14 R C -0.216 176.133 176.300 0.082 0.000 1.081 14 R CA -0.008 56.177 56.100 0.142 0.000 1.154 14 R CB 0.794 31.178 30.300 0.139 0.000 1.063 14 R HN 0.682 nan 8.270 nan 0.000 0.519 15 K N 0.934 121.371 120.400 0.063 0.000 2.296 15 K HA 0.228 4.548 4.320 0.000 0.000 0.243 15 K C -0.740 175.869 176.600 0.014 0.000 1.082 15 K CA -0.926 55.378 56.287 0.029 0.000 0.929 15 K CB 0.495 33.004 32.500 0.015 0.000 1.353 15 K HN 0.440 nan 8.250 nan 0.000 0.536 16 E N 1.937 122.139 120.200 0.004 0.000 2.328 16 E HA 0.028 4.378 4.350 0.000 0.000 0.265 16 E C -0.298 176.300 176.600 -0.003 0.000 1.057 16 E CA 0.019 56.419 56.400 0.001 0.000 0.916 16 E CB 0.267 29.966 29.700 -0.001 0.000 0.993 16 E HN 0.233 nan 8.360 nan 0.000 0.446 17 V N 4.911 124.826 119.914 0.001 0.000 2.589 17 V HA -0.179 3.941 4.120 0.000 0.000 0.232 17 V C 0.791 176.882 176.094 -0.004 0.000 1.131 17 V CA 1.049 63.349 62.300 -0.000 0.000 1.300 17 V CB -1.843 29.983 31.823 0.005 0.000 1.254 17 V HN 0.796 nan 8.190 nan 0.000 0.485 18 E N 1.334 121.528 120.200 -0.010 0.000 2.313 18 E HA -0.157 4.193 4.350 0.000 0.000 0.190 18 E C 0.403 176.998 176.600 -0.009 0.000 1.406 18 E CA 0.399 56.792 56.400 -0.011 0.000 0.668 18 E CB -0.654 29.041 29.700 -0.009 0.000 1.135 18 E HN 0.790 nan 8.360 nan 0.000 0.375 19 T N 2.502 117.050 114.554 -0.010 0.000 2.750 19 T HA -0.075 4.275 4.350 0.000 0.000 0.277 19 T C 0.511 175.207 174.700 -0.007 0.000 0.996 19 T CA 0.287 62.383 62.100 -0.007 0.000 1.195 19 T CB 0.191 69.053 68.868 -0.008 0.000 0.963 19 T HN 0.124 nan 8.240 nan 0.000 0.516 20 K N 3.424 123.821 120.400 -0.005 0.000 2.079 20 K HA 0.115 4.435 4.320 0.000 0.000 0.255 20 K C 1.063 177.660 176.600 -0.005 0.000 1.114 20 K CA -0.005 56.279 56.287 -0.004 0.000 1.056 20 K CB -0.179 32.319 32.500 -0.003 0.000 1.176 20 K HN 0.751 nan 8.250 nan 0.000 0.353 21 S N 0.138 115.835 115.700 -0.006 0.000 2.501 21 S HA 0.129 4.599 4.470 0.000 0.000 0.250 21 S C 0.588 175.184 174.600 -0.006 0.000 0.959 21 S CA -0.136 58.061 58.200 -0.005 0.000 1.250 21 S CB -0.220 62.977 63.200 -0.006 0.000 0.933 21 S HN 0.376 nan 8.310 nan 0.000 0.420 22 A N 1.736 124.551 122.820 -0.008 0.000 2.616 22 A HA 0.448 4.768 4.320 0.000 0.000 0.234 22 A C 1.727 179.307 177.584 -0.007 0.000 1.024 22 A CA 1.248 53.279 52.037 -0.009 0.000 0.758 22 A CB -1.223 17.770 19.000 -0.010 0.000 0.939 22 A HN 2.126 nan 8.150 nan 0.000 0.510 23 G N 1.141 109.937 108.800 -0.007 0.000 2.454 23 G HA2 0.167 4.127 3.960 0.000 0.000 0.225 23 G HA3 0.167 4.127 3.960 0.000 0.000 0.225 23 G C 1.409 176.306 174.900 -0.005 0.000 1.138 23 G CA 1.045 46.142 45.100 -0.006 0.000 0.667 23 G HN 2.883 nan 8.290 nan 0.000 0.512 24 G N -0.462 108.335 108.800 -0.005 0.000 2.104 24 G HA2 0.225 4.185 3.960 0.000 0.000 0.055 24 G HA3 0.225 4.185 3.960 0.000 0.000 0.055 24 G C 0.895 175.792 174.900 -0.004 0.000 0.815 24 G CA 0.326 45.423 45.100 -0.004 0.000 1.125 24 G HN 0.858 nan 8.290 nan 0.000 0.379 25 I N 1.622 122.190 120.570 -0.003 0.000 2.676 25 I HA 0.077 4.247 4.170 0.000 0.000 0.259 25 I C 0.822 176.937 176.117 -0.003 0.000 1.194 25 I CA 0.587 61.886 61.300 -0.003 0.000 1.473 25 I CB -0.094 37.904 38.000 -0.002 0.000 1.096 25 I HN -0.020 nan 8.210 nan 0.000 0.443 26 V N 3.131 123.043 119.914 -0.003 0.000 2.455 26 V HA 0.044 4.164 4.120 0.000 0.000 0.273 26 V C 0.189 176.281 176.094 -0.003 0.000 1.045 26 V CA -0.298 62.000 62.300 -0.003 0.000 0.976 26 V CB 1.185 33.006 31.823 -0.003 0.000 0.993 26 V HN 0.125 nan 8.190 nan 0.000 0.475 27 L N 5.129 126.350 121.223 -0.003 0.000 2.423 27 L HA 0.158 4.498 4.340 0.000 0.000 0.249 27 L C 1.232 178.100 176.870 -0.003 0.000 1.276 27 L CA 0.521 55.360 54.840 -0.003 0.000 1.199 27 L CB 0.071 42.128 42.059 -0.002 0.000 1.407 27 L HN 0.787 nan 8.230 nan 0.000 0.410 28 T N 1.256 115.807 114.554 -0.004 0.000 2.642 28 T HA 0.098 4.448 4.350 0.000 0.000 0.258 28 T C 1.055 175.753 174.700 -0.003 0.000 1.022 28 T CA -0.064 62.034 62.100 -0.004 0.000 1.266 28 T CB -0.425 68.439 68.868 -0.005 0.000 0.987 28 T HN 0.666 nan 8.240 nan 0.000 0.518 29 G N 4.582 113.380 108.800 -0.003 0.000 2.484 29 G HA2 0.227 4.187 3.960 0.000 0.000 0.235 29 G HA3 0.227 4.187 3.960 0.000 0.000 0.235 29 G C 0.264 175.162 174.900 -0.002 0.000 1.282 29 G CA -0.642 44.456 45.100 -0.002 0.000 0.857 29 G HN 0.843 nan 8.290 nan 0.000 0.571 30 S N 0.408 116.107 115.700 -0.002 0.000 2.737 30 S HA 0.201 4.671 4.470 0.000 0.000 0.315 30 S C 1.285 175.885 174.600 -0.001 0.000 1.236 30 S CA 0.292 58.492 58.200 -0.001 0.000 1.093 30 S CB 0.482 63.682 63.200 -0.000 0.000 0.832 30 S HN 0.994 nan 8.310 nan 0.000 0.507 31 A N 4.073 126.892 122.820 -0.002 0.000 2.415 31 A HA 0.619 4.939 4.320 0.000 0.000 0.248 31 A C 0.957 178.541 177.584 -0.000 0.000 1.299 31 A CA 0.283 52.320 52.037 -0.001 0.000 0.899 31 A CB -0.731 18.268 19.000 -0.003 0.000 0.997 31 A HN 1.900 nan 8.150 nan 0.000 0.506 32 A N -1.643 121.177 122.820 0.001 0.000 2.632 32 A HA 0.295 4.615 4.320 0.000 0.000 0.294 32 A C 0.321 177.906 177.584 0.002 0.000 1.447 32 A CA 0.899 52.937 52.037 0.002 0.000 0.728 32 A CB -1.825 17.177 19.000 0.003 0.000 1.102 32 A HN 2.334 nan 8.150 nan 0.000 0.422 33 A N -0.303 122.517 122.820 0.000 0.000 2.594 33 A HA 0.872 5.192 4.320 0.000 0.000 0.295 33 A C -0.510 177.072 177.584 -0.003 0.000 1.071 33 A CA -0.064 51.972 52.037 -0.002 0.000 0.685 33 A CB 1.157 20.152 19.000 -0.007 0.000 1.285 33 A HN 1.152 nan 8.150 nan 0.000 0.405 34 K N -0.081 120.317 120.400 -0.005 0.000 2.258 34 K HA 0.721 5.041 4.320 0.000 0.000 0.236 34 K C 0.115 176.698 176.600 -0.028 0.000 1.008 34 K CA -0.292 55.993 56.287 -0.003 0.000 0.869 34 K CB 1.858 34.368 32.500 0.017 0.000 1.171 34 K HN 0.751 nan 8.250 nan 0.000 0.447 35 S N -0.643 115.039 115.700 -0.031 0.000 2.586 35 S HA 0.239 4.709 4.470 0.000 0.000 0.274 35 S C 0.256 174.745 174.600 -0.186 0.000 1.281 35 S CA -0.298 57.855 58.200 -0.079 0.000 1.035 35 S CB 0.505 63.674 63.200 -0.052 0.000 0.962 35 S HN 0.657 nan 8.310 nan 0.000 0.512 36 T N 1.715 116.089 114.554 -0.300 0.000 3.044 36 T HA 0.361 4.711 4.350 0.000 0.000 0.260 36 T C 0.459 174.737 174.700 -0.704 0.000 1.019 36 T CA -0.306 61.401 62.100 -0.655 0.000 0.921 36 T CB 0.086 68.671 68.868 -0.472 0.000 1.053 36 T HN 0.385 nan 8.240 nan 0.000 0.533 37 R N 1.037 121.347 120.500 -0.317 0.000 2.528 37 R HA 0.759 5.099 4.340 0.000 0.000 0.271 37 R C 0.402 176.695 176.300 -0.013 0.000 1.056 37 R CA 0.220 56.224 56.100 -0.159 0.000 1.117 37 R CB 1.068 31.321 30.300 -0.078 0.000 1.085 37 R HN 0.409 nan 8.270 nan 0.000 0.530 38 G N 0.040 108.893 108.800 0.089 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 -1.657 173.315 174.900 0.121 0.000 1.489 38 G CA -0.674 44.531 45.100 0.175 0.000 0.836 38 G HN 0.447 nan 8.290 nan 0.000 0.527 39 E N 0.175 120.428 120.200 0.088 0.000 2.175 39 E HA 0.502 4.852 4.350 0.000 0.000 0.278 39 E C -0.151 176.477 176.600 0.046 0.000 0.969 39 E CA -0.602 55.831 56.400 0.056 0.000 0.796 39 E CB 1.740 31.462 29.700 0.037 0.000 1.104 39 E HN 0.274 nan 8.360 nan 0.000 0.395 40 V N 6.569 126.506 119.914 0.038 0.000 2.470 40 V HA 0.033 4.153 4.120 0.000 0.000 0.276 40 V C 0.979 177.079 176.094 0.011 0.000 1.040 40 V CA 0.240 62.553 62.300 0.022 0.000 1.008 40 V CB 0.753 32.590 31.823 0.022 0.000 0.990 40 V HN 0.762 nan 8.190 nan 0.000 0.477 41 L N 3.775 124.998 121.223 0.001 0.000 2.349 41 L HA 0.578 4.918 4.340 0.000 0.000 0.200 41 L C 0.985 177.852 176.870 -0.006 0.000 1.064 41 L CA 0.909 55.747 54.840 -0.002 0.000 0.821 41 L CB -0.049 42.006 42.059 -0.006 0.000 1.027 41 L HN 0.724 nan 8.230 nan 0.000 0.476 42 A N -0.588 122.226 122.820 -0.012 0.000 2.527 42 A HA 0.776 5.096 4.320 0.000 0.000 0.293 42 A C -1.346 176.231 177.584 -0.012 0.000 1.117 42 A CA -0.437 51.593 52.037 -0.011 0.000 0.723 42 A CB 1.871 20.862 19.000 -0.015 0.000 1.313 42 A HN -0.181 nan 8.150 nan 0.000 0.411 43 V N 0.161 120.071 119.914 -0.007 0.000 2.789 43 V HA 0.719 4.839 4.120 0.000 0.000 0.311 43 V C 0.714 176.809 176.094 0.001 0.000 1.073 43 V CA -0.163 62.137 62.300 -0.001 0.000 0.921 43 V CB 1.966 33.792 31.823 0.005 0.000 1.009 43 V HN 1.355 nan 8.190 nan 0.000 0.426 44 G N 1.337 110.142 108.800 0.008 0.000 2.425 44 G HA2 0.294 4.254 3.960 0.000 0.000 0.302 44 G HA3 0.294 4.254 3.960 0.000 0.000 0.302 44 G C 0.674 175.598 174.900 0.040 0.000 1.159 44 G CA -0.469 44.642 45.100 0.019 0.000 0.865 44 G HN 0.666 nan 8.290 nan 0.000 0.515 45 N N 0.476 119.208 118.700 0.054 0.000 2.069 45 N HA -0.109 4.631 4.740 0.000 0.000 0.196 45 N C 1.200 176.739 175.510 0.049 0.000 1.024 45 N CA 1.948 55.030 53.050 0.052 0.000 0.869 45 N CB -0.203 38.323 38.487 0.065 0.000 1.035 45 N HN 1.113 nan 8.380 nan 0.000 0.434 46 G N -0.774 108.070 108.800 0.073 0.000 2.321 46 G HA2 -0.022 3.938 3.960 0.000 0.000 0.339 46 G HA3 -0.022 3.938 3.960 0.000 0.000 0.339 46 G C -1.053 173.866 174.900 0.031 0.000 1.518 46 G CA -0.850 44.279 45.100 0.048 0.000 0.994 46 G HN 0.202 nan 8.290 nan 0.000 0.668 47 R N 0.110 120.618 120.500 0.013 0.000 2.566 47 R HA 0.102 4.442 4.340 0.000 0.000 0.273 47 R C 1.042 177.286 176.300 -0.093 0.000 0.981 47 R CA 0.254 56.337 56.100 -0.029 0.000 1.091 47 R CB 0.024 30.318 30.300 -0.009 0.000 0.924 47 R HN 0.460 nan 8.270 nan 0.000 0.411 48 I N 4.145 124.602 120.570 -0.187 0.000 3.462 48 I HA -0.053 4.117 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 -0.098 61.092 61.300 -0.183 0.000 1.418 48 I CB 0.009 37.824 38.000 -0.309 0.000 1.102 48 I HN 0.559 nan 8.210 nan 0.000 0.441 49 L N 2.298 123.469 121.223 -0.087 0.000 2.685 49 L HA -0.227 4.113 4.340 0.000 0.000 0.305 49 L C 1.137 177.984 176.870 -0.038 0.000 1.258 49 L CA 1.101 55.911 54.840 -0.051 0.000 0.876 49 L CB -0.054 41.987 42.059 -0.030 0.000 1.124 49 L HN 0.420 nan 8.230 nan 0.000 0.507 50 E N 2.264 122.447 120.200 -0.029 0.000 2.553 50 E HA -0.353 3.997 4.350 0.000 0.000 0.264 50 E C 0.761 177.347 176.600 -0.024 0.000 1.068 50 E CA 0.588 56.975 56.400 -0.022 0.000 0.774 50 E CB -0.543 29.147 29.700 -0.017 0.000 1.349 50 E HN 0.930 nan 8.360 nan 0.000 0.404 51 N N -1.184 117.498 118.700 -0.030 0.000 2.635 51 N HA -0.281 4.459 4.740 0.000 0.000 0.174 51 N C 0.415 175.909 175.510 -0.027 0.000 0.435 51 N CA 2.941 55.974 53.050 -0.028 0.000 1.657 51 N CB -1.642 36.833 38.487 -0.019 0.000 1.371 51 N HN 0.636 nan 8.380 nan 0.000 0.396 52 G N 1.217 110.005 108.800 -0.020 0.000 2.349 52 G HA2 0.231 4.191 3.960 0.000 0.000 0.279 52 G HA3 0.231 4.191 3.960 0.000 0.000 0.279 52 G C -0.095 174.794 174.900 -0.019 0.000 0.739 52 G CA 1.509 46.599 45.100 -0.017 0.000 1.132 52 G HN 0.936 nan 8.290 nan 0.000 0.306 53 E N -0.436 119.752 120.200 -0.019 0.000 8.995 53 E HA -0.165 4.185 4.350 0.000 0.000 0.298 53 E C -0.471 176.112 176.600 -0.028 0.000 1.447 53 E CA 0.920 57.308 56.400 -0.019 0.000 2.523 53 E CB -0.739 28.953 29.700 -0.013 0.000 1.154 53 E HN 0.845 nan 8.360 nan 0.000 0.427 54 V N 1.092 120.991 119.914 -0.024 0.000 2.555 54 V HA 0.267 4.387 4.120 0.000 0.000 0.283 54 V C -0.455 175.630 176.094 -0.016 0.000 1.020 54 V CA -0.735 61.546 62.300 -0.030 0.000 0.883 54 V CB 1.342 33.145 31.823 -0.033 0.000 1.030 54 V HN 0.573 nan 8.190 nan 0.000 0.448 55 K N 5.408 125.799 120.400 -0.015 0.000 2.298 55 K HA 0.497 4.817 4.320 0.000 0.000 0.280 55 K C -2.570 174.032 176.600 0.002 0.000 1.032 55 K CA -1.255 55.029 56.287 -0.005 0.000 0.958 55 K CB 1.538 34.036 32.500 -0.004 0.000 0.978 55 K HN 0.311 nan 8.250 nan 0.000 0.472 56 P HA 0.054 nan 4.420 nan 0.000 0.272 56 P C -0.227 177.081 177.300 0.013 0.000 1.254 56 P CA -0.294 62.813 63.100 0.011 0.000 0.795 56 P CB 0.533 32.239 31.700 0.010 0.000 1.022 57 L N 0.408 121.640 121.223 0.016 0.000 2.360 57 L HA 0.256 4.596 4.340 0.000 0.000 0.271 57 L C 0.906 177.785 176.870 0.015 0.000 1.057 57 L CA -0.241 54.609 54.840 0.017 0.000 0.803 57 L CB 0.406 42.477 42.059 0.019 0.000 1.207 57 L HN 0.200 nan 8.230 nan 0.000 0.445 58 D N 0.155 120.565 120.400 0.016 0.000 2.325 58 D HA 0.061 4.701 4.640 0.000 0.000 0.225 58 D C -0.123 176.187 176.300 0.017 0.000 1.096 58 D CA 0.287 54.297 54.000 0.015 0.000 0.844 58 D CB 0.350 41.159 40.800 0.015 0.000 0.925 58 D HN 0.217 nan 8.370 nan 0.000 0.513 59 V N -1.159 118.766 119.914 0.018 0.000 2.459 59 V HA 0.502 4.622 4.120 0.000 0.000 0.295 59 V C -0.153 175.951 176.094 0.016 0.000 1.029 59 V CA -1.108 61.204 62.300 0.020 0.000 0.874 59 V CB 1.826 33.664 31.823 0.025 0.000 0.985 59 V HN -0.049 nan 8.190 nan 0.000 0.438 60 K N 3.187 123.596 120.400 0.015 0.000 2.132 60 K HA 0.689 5.009 4.320 0.000 0.000 0.241 60 K C -0.606 176.001 176.600 0.012 0.000 1.000 60 K CA -0.804 55.490 56.287 0.012 0.000 0.911 60 K CB 1.834 34.340 32.500 0.011 0.000 1.093 60 K HN 0.500 nan 8.250 nan 0.000 0.460 61 V N 1.552 121.471 119.914 0.009 0.000 2.420 61 V HA 0.165 4.285 4.120 0.000 0.000 0.274 61 V C 1.240 177.340 176.094 0.009 0.000 1.003 61 V CA 1.377 63.681 62.300 0.007 0.000 1.092 61 V CB -0.615 31.211 31.823 0.005 0.000 1.002 61 V HN 1.143 nan 8.190 nan 0.000 0.473 62 G N 3.377 112.184 108.800 0.012 0.000 2.184 62 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 62 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 62 G C -0.093 174.818 174.900 0.017 0.000 0.995 62 G CA -0.220 44.888 45.100 0.014 0.000 0.651 62 G HN 0.610 nan 8.290 nan 0.000 0.511 63 D N 0.275 120.687 120.400 0.020 0.000 2.368 63 D HA 0.452 5.092 4.640 0.000 0.000 0.240 63 D C 0.966 177.285 176.300 0.031 0.000 1.169 63 D CA 0.341 54.355 54.000 0.024 0.000 0.906 63 D CB 0.915 41.731 40.800 0.026 0.000 1.187 63 D HN 0.340 nan 8.370 nan 0.000 0.435 64 I N 0.735 121.323 120.570 0.029 0.000 2.359 64 I HA 0.270 4.440 4.170 0.000 0.000 0.294 64 I C -0.013 176.128 176.117 0.040 0.000 0.987 64 I CA -0.792 60.528 61.300 0.034 0.000 1.225 64 I CB 1.458 39.471 38.000 0.021 0.000 1.366 64 I HN -0.002 nan 8.210 nan 0.000 0.466 65 V N 3.974 123.925 119.914 0.062 0.000 2.789 65 V HA 0.601 4.721 4.120 0.000 0.000 0.311 65 V C -0.506 175.619 176.094 0.053 0.000 1.073 65 V CA -0.821 61.525 62.300 0.077 0.000 0.921 65 V CB 1.948 33.850 31.823 0.132 0.000 1.009 65 V HN 0.537 nan 8.190 nan 0.000 0.426 66 I N 5.146 125.722 120.570 0.010 0.000 2.315 66 I HA 0.538 4.708 4.170 0.000 0.000 0.291 66 I C -0.139 175.973 176.117 -0.008 0.000 1.006 66 I CA -0.147 61.102 61.300 -0.086 0.000 1.265 66 I CB 0.829 38.784 38.000 -0.074 0.000 1.387 66 I HN 0.793 nan 8.210 nan 0.000 0.475 67 F N 4.620 124.573 119.950 0.005 0.000 2.572 67 F HA 0.488 5.015 4.527 0.000 0.000 0.342 67 F C -0.047 175.758 175.800 0.008 0.000 1.064 67 F CA -1.307 56.697 58.000 0.007 0.000 1.008 67 F CB 0.658 39.661 39.000 0.006 0.000 1.303 67 F HN 0.338 nan 8.300 nan 0.000 0.492 68 N N 1.468 120.368 118.700 0.334 0.000 2.462 68 N HA 0.025 4.765 4.740 0.000 0.000 0.242 68 N C -1.380 174.364 175.510 0.389 0.000 1.010 68 N CA -0.328 52.861 53.050 0.231 0.000 0.939 68 N CB 0.375 38.945 38.487 0.139 0.000 1.127 68 N HN 0.690 nan 8.380 nan 0.000 0.509 69 D N 3.185 123.802 120.400 0.361 0.000 2.344 69 D HA 0.336 4.976 4.640 0.000 0.000 0.253 69 D C -0.028 176.379 176.300 0.177 0.000 1.255 69 D CA 0.410 54.624 54.000 0.357 0.000 0.894 69 D CB 0.619 41.615 40.800 0.327 0.000 1.067 69 D HN 0.760 nan 8.370 nan 0.000 0.492 70 G N 2.450 111.334 108.800 0.140 0.000 2.731 70 G HA2 0.004 3.964 3.960 0.000 0.000 0.309 70 G HA3 0.004 3.964 3.960 0.000 0.000 0.309 70 G C 0.078 175.040 174.900 0.105 0.000 1.273 70 G CA -0.554 44.619 45.100 0.121 0.000 0.798 70 G HN 0.374 nan 8.290 nan 0.000 0.509 71 Y N 0.938 121.253 120.300 0.025 0.000 2.207 71 Y HA -0.067 4.483 4.550 -0.000 0.000 0.287 71 Y C 2.676 178.577 175.900 0.002 0.000 1.156 71 Y CA 2.862 60.969 58.100 0.012 0.000 1.182 71 Y CB -0.156 38.311 38.460 0.011 0.000 0.979 71 Y HN 0.487 nan 8.280 nan 0.000 0.521 72 G N -0.494 108.391 108.800 0.142 0.000 2.501 72 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 72 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 72 G C 0.255 175.125 174.900 -0.051 0.000 1.114 72 G CA 0.864 46.003 45.100 0.065 0.000 0.757 72 G HN 0.161 nan 8.290 nan 0.000 0.559 73 V N 0.884 120.741 119.914 -0.095 0.000 2.481 73 V HA 0.462 4.582 4.120 0.000 0.000 0.286 73 V C -0.270 175.725 176.094 -0.164 0.000 1.042 73 V CA -0.861 61.352 62.300 -0.144 0.000 0.928 73 V CB 1.679 33.407 31.823 -0.159 0.000 0.986 73 V HN 0.098 nan 8.190 nan 0.000 0.462 74 K N 1.830 122.139 120.400 -0.152 0.000 2.340 74 K HA 0.618 4.938 4.320 0.000 0.000 0.244 74 K C -0.738 175.797 176.600 -0.109 0.000 0.973 74 K CA -0.628 55.578 56.287 -0.136 0.000 0.828 74 K CB 2.317 34.743 32.500 -0.124 0.000 1.226 74 K HN 0.537 nan 8.250 nan 0.000 0.437 75 S N 1.184 116.832 115.700 -0.088 0.000 2.442 75 S HA 0.346 4.816 4.470 0.000 0.000 0.297 75 S C -0.831 173.736 174.600 -0.055 0.000 1.131 75 S CA -0.434 57.728 58.200 -0.064 0.000 1.092 75 S CB 0.511 63.682 63.200 -0.048 0.000 0.998 75 S HN 0.399 nan 8.310 nan 0.000 0.478 76 E N 2.251 122.422 120.200 -0.049 0.000 2.445 76 E HA 0.461 4.811 4.350 0.000 0.000 0.273 76 E C -1.344 175.238 176.600 -0.031 0.000 0.961 76 E CA -0.808 55.568 56.400 -0.040 0.000 0.807 76 E CB 1.862 31.535 29.700 -0.045 0.000 1.362 76 E HN 0.398 nan 8.360 nan 0.000 0.453 77 K N 1.002 121.386 120.400 -0.026 0.000 2.545 77 K HA 0.491 4.811 4.320 0.000 0.000 0.252 77 K C -1.333 175.256 176.600 -0.018 0.000 0.948 77 K CA -0.263 56.012 56.287 -0.020 0.000 0.827 77 K CB 0.833 33.323 32.500 -0.016 0.000 1.128 77 K HN 0.248 nan 8.250 nan 0.000 0.429 78 I N 4.023 124.583 120.570 -0.016 0.000 2.411 78 I HA 0.209 4.379 4.170 0.000 0.000 0.284 78 I C -0.311 175.800 176.117 -0.011 0.000 1.012 78 I CA -0.040 61.251 61.300 -0.015 0.000 1.119 78 I CB 1.723 39.713 38.000 -0.017 0.000 1.261 78 I HN 0.762 nan 8.210 nan 0.000 0.448 79 D N 4.171 124.565 120.400 -0.010 0.000 3.077 79 D HA -0.291 4.349 4.640 0.000 0.000 0.217 79 D C 0.121 176.417 176.300 -0.007 0.000 1.162 79 D CA 0.951 54.947 54.000 -0.008 0.000 0.943 79 D CB -0.809 39.987 40.800 -0.007 0.000 1.122 79 D HN 0.881 nan 8.370 nan 0.000 0.413 80 N N 0.169 118.864 118.700 -0.008 0.000 2.929 80 N HA -0.162 4.578 4.740 0.000 0.000 0.249 80 N C -1.043 174.463 175.510 -0.005 0.000 1.095 80 N CA 0.955 54.001 53.050 -0.007 0.000 0.670 80 N CB -0.550 37.933 38.487 -0.005 0.000 0.968 80 N HN 0.408 nan 8.380 nan 0.000 0.564 81 E N 0.285 120.481 120.200 -0.007 0.000 2.308 81 E HA 0.298 4.648 4.350 0.000 0.000 0.275 81 E C -0.987 175.609 176.600 -0.006 0.000 0.890 81 E CA -0.596 55.801 56.400 -0.005 0.000 0.754 81 E CB 1.035 30.733 29.700 -0.003 0.000 1.207 81 E HN 0.043 nan 8.360 nan 0.000 0.426 82 E N 1.963 122.161 120.200 -0.003 0.000 2.029 82 E HA 0.171 4.521 4.350 0.000 0.000 0.276 82 E C -0.630 175.967 176.600 -0.005 0.000 1.163 82 E CA -0.119 56.278 56.400 -0.004 0.000 0.909 82 E CB 0.299 30.001 29.700 0.004 0.000 1.046 82 E HN 0.331 nan 8.360 nan 0.000 0.406 83 V N 0.885 120.788 119.914 -0.018 0.000 2.769 83 V HA 0.634 4.754 4.120 0.000 0.000 0.312 83 V C -0.503 175.558 176.094 -0.055 0.000 1.061 83 V CA -1.153 61.129 62.300 -0.030 0.000 0.931 83 V CB 1.676 33.480 31.823 -0.031 0.000 1.010 83 V HN 0.212 nan 8.190 nan 0.000 0.433 84 L N 4.099 125.270 121.223 -0.086 0.000 2.341 84 L HA 0.678 5.018 4.340 0.000 0.000 0.267 84 L C -0.382 176.392 176.870 -0.159 0.000 1.009 84 L CA -0.641 54.115 54.840 -0.139 0.000 0.819 84 L CB 1.677 43.605 42.059 -0.219 0.000 1.323 84 L HN 0.600 nan 8.230 nan 0.000 0.425 85 I N 4.169 124.644 120.570 -0.158 0.000 2.537 85 I HA 0.412 4.582 4.170 0.000 0.000 0.276 85 I C -0.354 175.674 176.117 -0.148 0.000 1.063 85 I CA -0.202 61.017 61.300 -0.135 0.000 1.144 85 I CB 0.795 38.736 38.000 -0.098 0.000 1.252 85 I HN 0.583 nan 8.210 nan 0.000 0.480 86 M N 3.653 123.150 119.600 -0.171 0.000 2.761 86 M HA 0.660 5.140 4.480 0.000 0.000 0.305 86 M C -0.298 175.954 176.300 -0.081 0.000 1.235 86 M CA -0.494 54.725 55.300 -0.135 0.000 0.850 86 M CB 1.768 34.257 32.600 -0.185 0.000 1.744 86 M HN 0.368 nan 8.290 nan 0.000 0.480 87 S N -0.366 115.310 115.700 -0.039 0.000 2.632 87 S HA 0.221 4.691 4.470 0.000 0.000 0.271 87 S C 0.741 175.340 174.600 -0.001 0.000 1.260 87 S CA -0.081 58.113 58.200 -0.010 0.000 1.010 87 S CB 1.278 64.486 63.200 0.014 0.000 0.965 87 S HN 0.869 nan 8.310 nan 0.000 0.534 88 E N 1.166 121.373 120.200 0.011 0.000 2.219 88 E HA -0.166 4.184 4.350 0.000 0.000 0.198 88 E C 1.573 178.192 176.600 0.031 0.000 0.998 88 E CA 1.357 57.770 56.400 0.022 0.000 0.818 88 E CB -0.366 29.348 29.700 0.023 0.000 0.741 88 E HN 0.774 nan 8.360 nan 0.000 0.477 89 S N 0.890 116.608 115.700 0.030 0.000 2.420 89 S HA -0.155 4.315 4.470 0.000 0.000 0.237 89 S C 1.169 175.796 174.600 0.046 0.000 1.023 89 S CA 1.259 59.480 58.200 0.035 0.000 0.991 89 S CB -0.064 63.156 63.200 0.034 0.000 0.792 89 S HN 0.352 nan 8.310 nan 0.000 0.488 90 D N 0.379 120.808 120.400 0.048 0.000 2.366 90 D HA 0.203 4.843 4.640 0.000 0.000 0.205 90 D C 0.396 176.768 176.300 0.120 0.000 1.022 90 D CA 0.167 54.212 54.000 0.076 0.000 0.868 90 D CB 0.242 41.072 40.800 0.051 0.000 0.953 90 D HN 0.364 nan 8.370 nan 0.000 0.514 91 I N 1.819 122.447 120.570 0.096 0.000 2.441 91 I HA 0.058 4.228 4.170 0.000 0.000 0.287 91 I C 1.410 177.581 176.117 0.090 0.000 1.049 91 I CA -0.106 61.268 61.300 0.123 0.000 1.381 91 I CB 1.550 39.605 38.000 0.092 0.000 1.409 91 I HN -0.216 nan 8.210 nan 0.000 0.523 92 L N 5.653 126.930 121.223 0.089 0.000 2.467 92 L HA 0.433 4.773 4.340 0.000 0.000 0.213 92 L C 0.761 177.653 176.870 0.037 0.000 1.053 92 L CA 0.283 55.156 54.840 0.054 0.000 0.847 92 L CB 0.099 42.183 42.059 0.042 0.000 1.075 92 L HN 0.754 nan 8.230 nan 0.000 0.479 93 A N -0.261 122.581 122.820 0.037 0.000 2.581 93 A HA 0.726 5.046 4.320 0.000 0.000 0.290 93 A C -1.629 175.972 177.584 0.028 0.000 1.119 93 A CA -0.421 51.631 52.037 0.024 0.000 0.670 93 A CB 1.309 20.315 19.000 0.010 0.000 1.280 93 A HN -0.013 nan 8.150 nan 0.000 0.425 94 I N 0.914 121.497 120.570 0.020 0.000 2.436 94 I HA 0.379 4.549 4.170 0.000 0.000 0.289 94 I C -0.762 175.362 176.117 0.012 0.000 1.010 94 I CA -0.979 60.333 61.300 0.021 0.000 1.098 94 I CB 2.024 40.037 38.000 0.021 0.000 1.266 94 I HN 0.334 nan 8.210 nan 0.000 0.434 95 V N 6.716 126.635 119.914 0.009 0.000 2.427 95 V HA 0.226 4.346 4.120 0.000 0.000 0.268 95 V C 0.265 176.362 176.094 0.005 0.000 1.046 95 V CA 0.008 62.309 62.300 0.003 0.000 0.970 95 V CB 0.478 32.299 31.823 -0.003 0.000 1.001 95 V HN 0.800 nan 8.190 nan 0.000 0.476 96 E N 3.282 123.484 120.200 0.004 0.000 2.698 96 E HA 0.826 5.176 4.350 0.000 0.000 0.185 96 E C 0.401 177.002 176.600 0.003 0.000 0.702 96 E CA -0.474 55.929 56.400 0.005 0.000 1.104 96 E CB 0.650 30.354 29.700 0.006 0.000 1.831 96 E HN 0.877 nan 8.360 nan 0.000 0.370 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