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 1yj7_1_C DATA FIRST_RESID 21 DATA SEQUENCE KEQLYTGLTE KEANQMQALL LSNDVNVSKE MDKSGNMTLS VAAADFVRAI DATA SEQUENCE TILNNNGFPK KKFADIEVIF PXXXXXXSPS QENAKINYLK EQDIERLLSK DATA SEQUENCE IPGVIDCSVS LNVXXXXXXP SSAAVLVISS PEVNLAPSVI QIKNLVKNSV DATA SEQUENCE DDLKLENISV VIKSS 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.602 176.600 0.003 0.000 0.988 21 K CA 0.000 56.291 56.287 0.007 0.000 0.838 21 K CB 0.000 32.505 32.500 0.009 0.000 1.064 22 E N 1.696 121.906 120.200 0.017 0.000 2.218 22 E HA 0.175 4.525 4.350 0.000 0.000 0.263 22 E C -1.103 175.516 176.600 0.031 0.000 0.879 22 E CA -0.380 56.028 56.400 0.014 0.000 0.762 22 E CB 1.671 31.384 29.700 0.022 0.000 1.166 22 E HN 0.362 nan 8.360 nan 0.000 0.415 23 Q N 3.826 123.631 119.800 0.009 0.000 2.263 23 Q HA 0.011 4.352 4.340 0.000 0.000 0.289 23 Q C 0.552 176.549 176.000 -0.005 0.000 1.061 23 Q CA 0.335 56.141 55.803 0.005 0.000 0.927 23 Q CB 0.789 29.523 28.738 -0.007 0.000 1.154 23 Q HN 0.729 nan 8.270 nan 0.000 0.378 24 L N 3.281 124.488 121.223 -0.026 0.000 2.185 24 L HA 0.132 4.472 4.340 0.000 0.000 0.198 24 L C -0.197 176.407 176.870 -0.443 0.000 1.079 24 L CA 0.496 55.228 54.840 -0.179 0.000 0.780 24 L CB 0.304 42.307 42.059 -0.093 0.000 0.955 24 L HN 0.627 nan 8.230 nan 0.000 0.462 25 Y N -0.843 119.478 120.300 0.035 0.000 2.504 25 Y HA 0.336 4.886 4.550 0.000 0.000 0.344 25 Y C 0.128 176.037 175.900 0.015 0.000 1.023 25 Y CA -1.056 57.059 58.100 0.025 0.000 1.020 25 Y CB 2.046 40.515 38.460 0.014 0.000 1.282 25 Y HN -0.075 nan 8.280 nan 0.000 0.454 26 T N -2.009 112.657 114.554 0.186 0.000 2.927 26 T HA 0.625 4.976 4.350 0.000 0.000 0.286 26 T C 0.748 175.506 174.700 0.096 0.000 1.040 26 T CA -0.364 61.800 62.100 0.106 0.000 1.010 26 T CB 1.494 70.402 68.868 0.066 0.000 1.177 26 T HN 1.384 nan 8.240 nan 0.000 0.546 27 G N 0.234 109.069 108.800 0.058 0.000 2.160 27 G HA2 -0.182 3.778 3.960 0.000 0.000 0.251 27 G HA3 -0.182 3.778 3.960 0.000 0.000 0.251 27 G C -0.084 174.833 174.900 0.030 0.000 1.008 27 G CA 0.304 45.428 45.100 0.041 0.000 0.724 27 G HN 0.870 nan 8.290 nan 0.000 0.514 28 L N 1.264 122.504 121.223 0.028 0.000 2.375 28 L HA 0.528 4.869 4.340 0.000 0.000 0.271 28 L C 1.615 178.490 176.870 0.007 0.000 1.107 28 L CA -0.278 54.568 54.840 0.010 0.000 0.806 28 L CB 0.936 42.995 42.059 0.001 0.000 1.146 28 L HN 0.377 nan 8.230 nan 0.000 0.447 29 T N -2.199 112.358 114.554 0.005 0.000 2.856 29 T HA 0.074 4.424 4.350 0.000 0.000 0.306 29 T C 0.898 175.599 174.700 0.001 0.000 1.062 29 T CA -0.557 61.547 62.100 0.007 0.000 1.083 29 T CB 0.922 69.798 68.868 0.014 0.000 0.984 29 T HN 0.655 nan 8.240 nan 0.000 0.542 30 E N 0.384 120.585 120.200 0.002 0.000 2.085 30 E HA -0.177 4.174 4.350 0.000 0.000 0.194 30 E C 2.150 178.745 176.600 -0.008 0.000 0.994 30 E CA 1.181 57.579 56.400 -0.003 0.000 0.801 30 E CB -0.083 29.617 29.700 0.001 0.000 0.743 30 E HN 0.747 nan 8.360 nan 0.000 0.453 31 K N 1.183 121.584 120.400 0.001 0.000 2.026 31 K HA -0.232 4.088 4.320 0.000 0.000 0.208 31 K C 2.156 178.753 176.600 -0.006 0.000 1.048 31 K CA 1.596 57.885 56.287 0.005 0.000 0.929 31 K CB 0.017 32.530 32.500 0.022 0.000 0.713 31 K HN 0.011 nan 8.250 nan 0.000 0.439 32 E N -0.147 120.054 120.200 0.002 0.000 2.077 32 E HA -0.179 4.172 4.350 0.000 0.000 0.193 32 E C 1.769 178.297 176.600 -0.119 0.000 0.989 32 E CA 1.067 57.459 56.400 -0.014 0.000 0.800 32 E CB -0.130 29.590 29.700 0.034 0.000 0.746 32 E HN 0.427 nan 8.360 nan 0.000 0.452 33 A N 1.199 123.971 122.820 -0.080 0.000 1.908 33 A HA -0.228 4.092 4.320 0.000 0.000 0.218 33 A C 1.951 179.469 177.584 -0.111 0.000 1.181 33 A CA 1.696 53.678 52.037 -0.092 0.000 0.627 33 A CB -0.644 18.331 19.000 -0.042 0.000 0.818 33 A HN 0.271 nan 8.150 nan 0.000 0.445 34 N N -0.176 118.475 118.700 -0.082 0.000 2.120 34 N HA -0.155 4.585 4.740 0.000 0.000 0.188 34 N C 1.919 177.360 175.510 -0.115 0.000 1.024 34 N CA 1.602 54.607 53.050 -0.075 0.000 0.852 34 N CB -0.460 38.002 38.487 -0.042 0.000 1.003 34 N HN 0.683 nan 8.380 nan 0.000 0.424 35 Q N 0.113 119.821 119.800 -0.152 0.000 2.084 35 Q HA -0.004 4.337 4.340 0.000 0.000 0.202 35 Q C 2.110 177.867 176.000 -0.404 0.000 0.978 35 Q CA 1.240 56.918 55.803 -0.209 0.000 0.844 35 Q CB -0.093 28.550 28.738 -0.158 0.000 0.898 35 Q HN 0.390 nan 8.270 nan 0.000 0.426 36 M N 0.105 119.360 119.600 -0.574 0.000 2.132 36 M HA -0.223 4.257 4.480 0.000 0.000 0.263 36 M C 2.376 178.520 176.300 -0.261 0.000 1.065 36 M CA 1.499 56.456 55.300 -0.572 0.000 1.122 36 M CB -0.252 32.040 32.600 -0.513 0.000 1.365 36 M HN 0.225 nan 8.290 nan 0.000 0.411 37 Q N 0.514 120.209 119.800 -0.175 0.000 2.050 37 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 37 Q C 2.067 178.019 176.000 -0.080 0.000 0.980 37 Q CA 1.970 57.715 55.803 -0.097 0.000 0.840 37 Q CB -0.118 28.579 28.738 -0.069 0.000 0.898 37 Q HN 0.525 nan 8.270 nan 0.000 0.424 38 A N 0.765 123.534 122.820 -0.085 0.000 1.902 38 A HA -0.184 4.136 4.320 0.000 0.000 0.217 38 A C 2.003 179.558 177.584 -0.048 0.000 1.181 38 A CA 1.378 53.383 52.037 -0.055 0.000 0.623 38 A CB -0.824 18.149 19.000 -0.045 0.000 0.818 38 A HN 0.505 nan 8.150 nan 0.000 0.443 39 L N -0.173 121.007 121.223 -0.072 0.000 2.012 39 L HA -0.150 4.190 4.340 0.000 0.000 0.210 39 L C 2.313 179.166 176.870 -0.029 0.000 1.073 39 L CA 1.821 56.637 54.840 -0.040 0.000 0.748 39 L CB -0.548 41.478 42.059 -0.054 0.000 0.891 39 L HN 0.417 nan 8.230 nan 0.000 0.431 40 L N -1.419 119.776 121.223 -0.047 0.000 2.027 40 L HA -0.230 4.110 4.340 0.000 0.000 0.206 40 L C 2.530 179.388 176.870 -0.019 0.000 1.074 40 L CA 1.275 56.097 54.840 -0.029 0.000 0.745 40 L CB -0.543 41.495 42.059 -0.035 0.000 0.898 40 L HN 0.291 nan 8.230 nan 0.000 0.433 41 L N -0.380 120.829 121.223 -0.023 0.000 2.131 41 L HA -0.186 4.154 4.340 0.000 0.000 0.210 41 L C 2.740 179.605 176.870 -0.009 0.000 1.092 41 L CA 1.503 56.335 54.840 -0.015 0.000 0.759 41 L CB -0.500 41.549 42.059 -0.017 0.000 0.903 41 L HN 0.400 nan 8.230 nan 0.000 0.435 42 S N -1.646 114.049 115.700 -0.009 0.000 2.489 42 S HA -0.036 4.434 4.470 0.000 0.000 0.228 42 S C 1.317 175.918 174.600 0.001 0.000 0.995 42 S CA 0.380 58.578 58.200 -0.003 0.000 0.934 42 S CB -0.240 62.960 63.200 0.000 0.000 0.771 42 S HN 0.426 nan 8.310 nan 0.000 0.522 43 N N 1.571 120.271 118.700 -0.000 0.000 2.279 43 N HA 0.111 4.851 4.740 0.000 0.000 0.226 43 N C -1.013 174.497 175.510 0.001 0.000 1.126 43 N CA 0.266 53.317 53.050 0.002 0.000 0.846 43 N CB 0.240 38.729 38.487 0.004 0.000 1.050 43 N HN 0.196 nan 8.380 nan 0.000 0.502 44 D N 0.112 120.512 120.400 -0.000 0.000 2.772 44 D HA -0.129 4.511 4.640 0.000 0.000 0.233 44 D C -0.727 175.573 176.300 0.001 0.000 1.143 44 D CA 0.578 54.578 54.000 0.001 0.000 0.700 44 D CB -1.365 39.437 40.800 0.002 0.000 1.076 44 D HN 0.030 nan 8.370 nan 0.000 0.430 45 V N 0.973 120.886 119.914 -0.002 0.000 2.328 45 V HA 0.221 4.342 4.120 0.000 0.000 0.278 45 V C 0.695 176.788 176.094 -0.002 0.000 1.021 45 V CA -0.816 61.483 62.300 -0.001 0.000 0.838 45 V CB 1.498 33.318 31.823 -0.006 0.000 0.999 45 V HN 0.114 nan 8.190 nan 0.000 0.447 46 N N 2.871 121.573 118.700 0.003 0.000 2.483 46 N HA 0.390 5.130 4.740 0.000 0.000 0.264 46 N C -0.692 174.820 175.510 0.004 0.000 1.197 46 N CA 0.140 53.191 53.050 0.002 0.000 0.927 46 N CB 1.508 39.998 38.487 0.005 0.000 1.065 46 N HN 0.492 nan 8.380 nan 0.000 0.461 47 V N 1.667 121.581 119.914 -0.000 0.000 2.888 47 V HA 0.645 4.765 4.120 0.000 0.000 0.309 47 V C -0.830 175.264 176.094 -0.000 0.000 1.114 47 V CA -0.485 61.815 62.300 0.001 0.000 0.940 47 V CB 1.975 33.794 31.823 -0.007 0.000 1.021 47 V HN 0.780 nan 8.190 nan 0.000 0.426 48 S N 5.257 120.959 115.700 0.004 0.000 2.568 48 S HA 0.788 5.258 4.470 0.000 0.000 0.302 48 S C -0.879 173.723 174.600 0.004 0.000 1.082 48 S CA -0.768 57.434 58.200 0.003 0.000 1.009 48 S CB 1.951 65.154 63.200 0.005 0.000 1.069 48 S HN 1.035 nan 8.310 nan 0.000 0.500 49 K N 0.979 121.380 120.400 0.002 0.000 2.422 49 K HA 0.495 4.815 4.320 0.000 0.000 0.251 49 K C -1.217 175.385 176.600 0.004 0.000 0.933 49 K CA -0.421 55.867 56.287 0.003 0.000 0.798 49 K CB 1.497 33.994 32.500 -0.005 0.000 1.238 49 K HN 0.952 nan 8.250 nan 0.000 0.428 50 E N 4.578 124.782 120.200 0.007 0.000 2.408 50 E HA 0.275 4.625 4.350 0.000 0.000 0.275 50 E C -1.427 175.178 176.600 0.008 0.000 0.935 50 E CA -1.065 55.339 56.400 0.007 0.000 0.775 50 E CB 1.889 31.594 29.700 0.007 0.000 1.277 50 E HN 0.539 nan 8.360 nan 0.000 0.455 51 M N 2.817 122.421 119.600 0.007 0.000 2.300 51 M HA 0.232 4.713 4.480 0.000 0.000 0.348 51 M C -1.089 175.216 176.300 0.009 0.000 1.151 51 M CA -0.477 54.828 55.300 0.008 0.000 1.046 51 M CB 1.103 33.706 32.600 0.006 0.000 1.647 51 M HN 0.725 nan 8.290 nan 0.000 0.451 52 D N 3.651 124.058 120.400 0.011 0.000 2.506 52 D HA 0.229 4.869 4.640 0.000 0.000 0.272 52 D C 0.100 176.405 176.300 0.009 0.000 1.214 52 D CA -0.354 53.653 54.000 0.010 0.000 1.067 52 D CB 0.616 41.424 40.800 0.013 0.000 1.117 52 D HN 0.595 nan 8.370 nan 0.000 0.578 53 K N -0.825 119.580 120.400 0.008 0.000 2.365 53 K HA 0.026 4.346 4.320 0.000 0.000 0.199 53 K C 1.405 178.009 176.600 0.007 0.000 1.045 53 K CA 0.679 56.970 56.287 0.007 0.000 0.962 53 K CB -0.011 32.492 32.500 0.006 0.000 0.759 53 K HN 0.257 nan 8.250 nan 0.000 0.469 54 S N -0.266 115.439 115.700 0.009 0.000 2.575 54 S HA 0.104 4.574 4.470 0.000 0.000 0.215 54 S C 1.153 175.758 174.600 0.009 0.000 0.966 54 S CA 0.456 58.661 58.200 0.009 0.000 0.911 54 S CB 0.733 63.939 63.200 0.010 0.000 0.780 54 S HN 0.558 nan 8.310 nan 0.000 0.514 55 G N 2.072 110.877 108.800 0.009 0.000 2.141 55 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 55 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 55 G C -0.264 174.642 174.900 0.010 0.000 0.982 55 G CA -0.450 44.655 45.100 0.009 0.000 0.662 55 G HN 0.438 nan 8.290 nan 0.000 0.527 56 N N 0.043 118.750 118.700 0.012 0.000 2.472 56 N HA 0.709 5.449 4.740 0.000 0.000 0.289 56 N C 0.385 175.904 175.510 0.015 0.000 1.156 56 N CA -0.315 52.744 53.050 0.014 0.000 0.940 56 N CB 0.741 39.238 38.487 0.018 0.000 1.200 56 N HN 0.053 nan 8.380 nan 0.000 0.511 57 M N 0.768 120.377 119.600 0.016 0.000 2.363 57 M HA 0.331 4.812 4.480 0.000 0.000 0.343 57 M C -0.018 176.300 176.300 0.030 0.000 1.165 57 M CA -0.354 54.956 55.300 0.016 0.000 1.046 57 M CB 0.693 33.297 32.600 0.006 0.000 1.648 57 M HN 0.253 nan 8.290 nan 0.000 0.452 58 T N 4.049 118.621 114.554 0.030 0.000 2.807 58 T HA 0.740 5.091 4.350 0.000 0.000 0.279 58 T C -0.191 174.532 174.700 0.039 0.000 0.993 58 T CA -0.553 61.573 62.100 0.044 0.000 0.970 58 T CB 1.292 70.180 68.868 0.033 0.000 0.950 58 T HN 0.463 nan 8.240 nan 0.000 0.441 59 L N 2.432 123.691 121.223 0.060 0.000 2.329 59 L HA 0.689 5.029 4.340 0.000 0.000 0.279 59 L C 0.010 176.907 176.870 0.045 0.000 1.014 59 L CA -0.651 54.218 54.840 0.047 0.000 0.814 59 L CB 1.911 44.004 42.059 0.056 0.000 1.257 59 L HN 0.601 nan 8.230 nan 0.000 0.424 60 S N 1.468 117.186 115.700 0.030 0.000 2.570 60 S HA 0.801 5.271 4.470 0.000 0.000 0.286 60 S C -0.691 173.927 174.600 0.029 0.000 1.099 60 S CA -0.683 57.535 58.200 0.029 0.000 0.913 60 S CB 2.595 65.808 63.200 0.021 0.000 1.085 60 S HN 0.442 nan 8.310 nan 0.000 0.480 61 V N -1.075 118.865 119.914 0.043 0.000 3.160 61 V HA 1.013 5.133 4.120 0.000 0.000 0.310 61 V C -0.100 176.026 176.094 0.053 0.000 1.181 61 V CA -1.470 60.856 62.300 0.043 0.000 1.047 61 V CB 1.080 32.929 31.823 0.043 0.000 1.068 61 V HN 1.074 nan 8.190 nan 0.000 0.441 62 A N 0.886 123.732 122.820 0.044 0.000 2.462 62 A HA 0.675 4.995 4.320 0.000 0.000 0.243 62 A C 1.651 179.275 177.584 0.067 0.000 1.076 62 A CA 0.326 52.388 52.037 0.041 0.000 0.773 62 A CB 0.358 19.376 19.000 0.030 0.000 1.010 62 A HN 2.240 nan 8.150 nan 0.000 0.493 63 A N 2.581 125.431 122.820 0.051 0.000 1.927 63 A HA -0.015 4.305 4.320 0.000 0.000 0.220 63 A C 2.300 179.934 177.584 0.084 0.000 1.185 63 A CA 2.602 54.671 52.037 0.053 0.000 0.639 63 A CB -0.968 18.029 19.000 -0.004 0.000 0.820 63 A HN 1.829 nan 8.150 nan 0.000 0.451 64 A N -0.992 121.862 122.820 0.057 0.000 2.121 64 A HA -0.072 4.248 4.320 0.000 0.000 0.218 64 A C 1.365 178.992 177.584 0.071 0.000 1.154 64 A CA 1.585 53.655 52.037 0.056 0.000 0.679 64 A CB -0.275 18.745 19.000 0.033 0.000 0.795 64 A HN 0.450 nan 8.150 nan 0.000 0.458 65 D N -1.893 118.555 120.400 0.080 0.000 2.349 65 D HA 0.102 4.742 4.640 0.000 0.000 0.214 65 D C 1.097 177.444 176.300 0.080 0.000 1.063 65 D CA -0.173 53.865 54.000 0.063 0.000 0.847 65 D CB -0.165 40.658 40.800 0.038 0.000 0.933 65 D HN 0.474 nan 8.370 nan 0.000 0.513 66 F N 1.524 121.470 119.950 -0.007 0.000 2.069 66 F HA -0.282 4.245 4.527 0.000 0.000 0.298 66 F C 2.012 177.811 175.800 -0.002 0.000 1.113 66 F CA 1.457 59.450 58.000 -0.012 0.000 1.214 66 F CB -0.157 38.830 39.000 -0.022 0.000 0.978 66 F HN -0.194 nan 8.300 nan 0.000 0.474 67 V N 0.669 120.624 119.914 0.068 0.000 2.343 67 V HA -0.284 3.836 4.120 0.000 0.000 0.247 67 V C 2.527 178.562 176.094 -0.097 0.000 1.051 67 V CA 2.280 64.559 62.300 -0.034 0.000 1.036 67 V CB -0.790 31.088 31.823 0.092 0.000 0.654 67 V HN 0.306 nan 8.190 nan 0.000 0.451 68 R N 0.008 120.481 120.500 -0.046 0.000 2.081 68 R HA -0.149 4.191 4.340 0.000 0.000 0.235 68 R C 2.324 178.583 176.300 -0.068 0.000 1.131 68 R CA 1.629 57.706 56.100 -0.038 0.000 0.960 68 R CB -0.500 29.793 30.300 -0.011 0.000 0.856 68 R HN 0.508 nan 8.270 nan 0.000 0.436 69 A N 0.974 123.732 122.820 -0.104 0.000 1.877 69 A HA -0.148 4.172 4.320 0.000 0.000 0.216 69 A C 2.035 179.542 177.584 -0.128 0.000 1.186 69 A CA 1.291 53.265 52.037 -0.105 0.000 0.620 69 A CB -0.464 18.467 19.000 -0.115 0.000 0.822 69 A HN 0.254 nan 8.150 nan 0.000 0.443 70 I N 0.246 120.654 120.570 -0.270 0.000 2.286 70 I HA -0.169 4.001 4.170 0.000 0.000 0.248 70 I C 2.507 178.572 176.117 -0.087 0.000 1.115 70 I CA 1.940 63.109 61.300 -0.219 0.000 1.392 70 I CB -1.956 35.776 38.000 -0.446 0.000 1.065 70 I HN 0.260 nan 8.210 nan 0.000 0.418 71 T N 1.569 116.073 114.554 -0.083 0.000 2.684 71 T HA -0.142 4.208 4.350 0.000 0.000 0.267 71 T C 2.089 176.787 174.700 -0.003 0.000 1.036 71 T CA 1.420 63.502 62.100 -0.030 0.000 1.148 71 T CB -0.296 68.558 68.868 -0.024 0.000 0.863 71 T HN 0.202 nan 8.240 nan 0.000 0.436 72 I N 0.672 121.240 120.570 -0.003 0.000 2.163 72 I HA -0.164 4.007 4.170 0.000 0.000 0.243 72 I C 2.319 178.475 176.117 0.066 0.000 1.085 72 I CA 1.283 62.597 61.300 0.025 0.000 1.347 72 I CB -0.407 37.602 38.000 0.015 0.000 1.044 72 I HN 0.190 nan 8.210 nan 0.000 0.408 73 L N 0.194 121.461 121.223 0.072 0.000 2.017 73 L HA -0.232 4.108 4.340 0.000 0.000 0.208 73 L C 2.346 179.298 176.870 0.135 0.000 1.073 73 L CA 1.271 56.202 54.840 0.152 0.000 0.745 73 L CB -0.847 41.297 42.059 0.143 0.000 0.894 73 L HN 0.313 nan 8.230 nan 0.000 0.432 74 N N 0.367 119.110 118.700 0.071 0.000 2.069 74 N HA -0.184 4.556 4.740 0.000 0.000 0.191 74 N C 1.587 177.109 175.510 0.019 0.000 1.031 74 N CA 1.321 54.394 53.050 0.039 0.000 0.852 74 N CB -0.559 37.943 38.487 0.024 0.000 1.018 74 N HN 0.289 nan 8.380 nan 0.000 0.423 75 N N 0.848 119.564 118.700 0.025 0.000 2.381 75 N HA -0.031 4.709 4.740 0.000 0.000 0.182 75 N C 0.563 176.075 175.510 0.004 0.000 1.025 75 N CA 0.560 53.618 53.050 0.013 0.000 0.888 75 N CB -0.180 38.318 38.487 0.019 0.000 0.965 75 N HN 0.357 nan 8.380 nan 0.000 0.438 76 N N -0.388 118.327 118.700 0.026 0.000 2.203 76 N HA 0.092 4.832 4.740 0.000 0.000 0.207 76 N C 0.477 175.832 175.510 -0.257 0.000 1.130 76 N CA 0.392 53.430 53.050 -0.021 0.000 0.861 76 N CB 0.984 39.578 38.487 0.179 0.000 1.005 76 N HN 0.184 nan 8.380 nan 0.000 0.507 77 G N 1.166 109.858 108.800 -0.180 0.000 2.160 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 77 G C -0.209 174.479 174.900 -0.354 0.000 1.008 77 G CA -0.077 44.871 45.100 -0.252 0.000 0.724 77 G HN 0.277 nan 8.290 nan 0.000 0.514 78 F N 1.262 121.168 119.950 -0.073 0.000 2.422 78 F HA 0.547 5.074 4.527 0.000 0.000 0.333 78 F C -1.261 174.404 175.800 -0.225 0.000 1.095 78 F CA -2.348 55.570 58.000 -0.136 0.000 1.038 78 F CB 1.727 40.654 39.000 -0.121 0.000 1.156 78 F HN -0.106 nan 8.300 nan 0.000 0.483 79 P HA 0.063 nan 4.420 nan 0.000 0.275 79 P C -0.998 176.258 177.300 -0.073 0.000 1.228 79 P CA -0.547 62.499 63.100 -0.089 0.000 0.786 79 P CB 0.699 32.202 31.700 -0.330 0.000 0.927 80 K N 2.434 122.817 120.400 -0.028 0.000 2.401 80 K HA 0.122 4.442 4.320 0.000 0.000 0.278 80 K C 0.603 177.123 176.600 -0.134 0.000 1.018 80 K CA -0.001 56.219 56.287 -0.111 0.000 0.981 80 K CB 0.497 32.956 32.500 -0.069 0.000 0.933 80 K HN 0.409 nan 8.250 nan 0.000 0.477 81 K N 2.459 122.743 120.400 -0.193 0.000 2.414 81 K HA 0.039 4.359 4.320 0.000 0.000 0.272 81 K C 0.380 176.664 176.600 -0.527 0.000 0.993 81 K CA 0.065 56.147 56.287 -0.341 0.000 0.964 81 K CB 0.503 32.757 32.500 -0.410 0.000 0.925 81 K HN 0.231 nan 8.250 nan 0.000 0.487 82 K N 1.954 122.024 120.400 -0.550 0.000 2.139 82 K HA 0.463 4.784 4.320 0.000 0.000 0.243 82 K C -0.310 175.779 176.600 -0.852 0.000 0.983 82 K CA -0.418 55.560 56.287 -0.515 0.000 0.890 82 K CB 0.728 33.103 32.500 -0.208 0.000 1.090 82 K HN 0.335 nan 8.250 nan 0.000 0.445 83 F N -0.470 119.468 119.950 -0.020 0.000 2.620 83 F HA 0.469 4.996 4.527 0.000 0.000 0.320 83 F C 0.340 176.120 175.800 -0.032 0.000 1.069 83 F CA -1.415 56.570 58.000 -0.024 0.000 0.953 83 F CB 1.152 40.142 39.000 -0.017 0.000 1.322 83 F HN 0.480 nan 8.300 nan 0.000 0.479 84 A N 1.035 123.944 122.820 0.149 0.000 2.498 84 A HA 0.265 4.585 4.320 0.000 0.000 0.239 84 A C -0.571 177.019 177.584 0.010 0.000 1.068 84 A CA 0.025 52.081 52.037 0.031 0.000 0.766 84 A CB -0.118 18.878 19.000 -0.008 0.000 1.003 84 A HN 0.659 nan 8.150 nan 0.000 0.497 85 D N 1.812 122.188 120.400 -0.039 0.000 2.193 85 D HA 0.207 4.848 4.640 0.000 0.000 0.244 85 D C 0.973 177.192 176.300 -0.136 0.000 1.064 85 D CA -0.511 53.446 54.000 -0.070 0.000 0.845 85 D CB 0.879 41.651 40.800 -0.045 0.000 1.148 85 D HN 0.398 nan 8.370 nan 0.000 0.464 86 I N 3.051 123.492 120.570 -0.215 0.000 2.335 86 I HA -0.215 3.955 4.170 0.000 0.000 0.251 86 I C 1.412 177.467 176.117 -0.102 0.000 1.129 86 I CA 1.246 62.430 61.300 -0.193 0.000 1.402 86 I CB 0.325 38.099 38.000 -0.376 0.000 1.069 86 I HN 0.422 nan 8.210 nan 0.000 0.424 87 E N 0.020 120.151 120.200 -0.115 0.000 2.274 87 E HA -0.103 4.247 4.350 0.000 0.000 0.194 87 E C 2.215 178.795 176.600 -0.032 0.000 0.996 87 E CA 0.879 57.257 56.400 -0.038 0.000 0.840 87 E CB 0.056 29.741 29.700 -0.027 0.000 0.772 87 E HN 0.459 nan 8.360 nan 0.000 0.491 88 V N 1.054 120.925 119.914 -0.072 0.000 2.426 88 V HA -0.120 4.000 4.120 0.000 0.000 0.242 88 V C 2.329 178.337 176.094 -0.143 0.000 1.036 88 V CA 0.833 63.085 62.300 -0.081 0.000 1.044 88 V CB -0.310 31.468 31.823 -0.076 0.000 0.688 88 V HN 0.147 nan 8.190 nan 0.000 0.462 89 I N -0.742 119.672 120.570 -0.259 0.000 2.335 89 I HA -0.182 3.988 4.170 0.000 0.000 0.251 89 I C 0.431 176.155 176.117 -0.655 0.000 1.129 89 I CA 1.725 62.708 61.300 -0.528 0.000 1.402 89 I CB -0.046 37.488 38.000 -0.776 0.000 1.069 89 I HN 0.241 nan 8.210 nan 0.000 0.424 90 F N 0.678 120.603 119.950 -0.042 0.000 2.769 90 F HA 0.401 4.928 4.527 0.000 0.000 0.358 90 F C -2.387 173.394 175.800 -0.032 0.000 1.285 90 F CA -2.987 54.993 58.000 -0.034 0.000 1.199 90 F CB -0.145 38.832 39.000 -0.038 0.000 1.558 90 F HN -0.206 nan 8.300 nan 0.000 0.583 99 P HA -0.205 nan 4.420 nan 0.000 0.217 99 P C 1.845 179.089 177.300 -0.092 0.000 1.162 99 P CA 2.492 65.553 63.100 -0.066 0.000 0.901 99 P CB -0.063 31.610 31.700 -0.045 0.000 0.793 100 S N -1.036 114.600 115.700 -0.107 0.000 2.383 100 S HA -0.241 4.229 4.470 0.000 0.000 0.227 100 S C 2.227 176.678 174.600 -0.247 0.000 1.026 100 S CA 1.364 59.485 58.200 -0.131 0.000 0.981 100 S CB -1.109 62.032 63.200 -0.100 0.000 0.818 100 S HN 0.186 nan 8.310 nan 0.000 0.472 101 Q N 0.659 120.243 119.800 -0.359 0.000 2.119 101 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 101 Q C 2.154 177.945 176.000 -0.347 0.000 0.972 101 Q CA 1.723 57.155 55.803 -0.618 0.000 0.847 101 Q CB -0.236 28.150 28.738 -0.586 0.000 0.903 101 Q HN 0.729 nan 8.270 nan 0.000 0.433 102 E N 0.459 120.542 120.200 -0.196 0.000 2.047 102 E HA -0.166 4.184 4.350 0.000 0.000 0.191 102 E C 1.324 177.877 176.600 -0.078 0.000 0.987 102 E CA 1.992 58.328 56.400 -0.107 0.000 0.799 102 E CB -0.060 29.596 29.700 -0.072 0.000 0.752 102 E HN 0.510 nan 8.360 nan 0.000 0.449 103 N N -0.289 118.361 118.700 -0.083 0.000 2.244 103 N HA -0.104 4.636 4.740 0.000 0.000 0.183 103 N C 1.712 177.204 175.510 -0.031 0.000 1.016 103 N CA 0.681 53.703 53.050 -0.047 0.000 0.866 103 N CB -0.139 38.322 38.487 -0.043 0.000 0.980 103 N HN 0.219 nan 8.380 nan 0.000 0.430 104 A N 1.752 124.530 122.820 -0.070 0.000 1.902 104 A HA -0.148 4.172 4.320 0.000 0.000 0.217 104 A C 2.043 179.658 177.584 0.051 0.000 1.181 104 A CA 1.298 53.325 52.037 -0.017 0.000 0.623 104 A CB -0.222 18.735 19.000 -0.071 0.000 0.818 104 A HN 0.167 nan 8.150 nan 0.000 0.443 105 K N -0.550 119.860 120.400 0.017 0.000 2.103 105 K HA 0.021 4.341 4.320 0.000 0.000 0.204 105 K C 1.771 178.444 176.600 0.122 0.000 1.052 105 K CA 0.997 57.340 56.287 0.092 0.000 0.945 105 K CB -0.202 32.325 32.500 0.045 0.000 0.722 105 K HN 0.387 nan 8.250 nan 0.000 0.443 106 I N 1.651 122.255 120.570 0.058 0.000 2.226 106 I HA -0.252 3.918 4.170 0.000 0.000 0.245 106 I C 2.086 178.233 176.117 0.049 0.000 1.100 106 I CA 1.356 62.681 61.300 0.043 0.000 1.374 106 I CB -0.977 37.031 38.000 0.014 0.000 1.057 106 I HN 0.233 nan 8.210 nan 0.000 0.413 107 N N 0.716 119.452 118.700 0.061 0.000 2.120 107 N HA -0.273 4.467 4.740 0.000 0.000 0.188 107 N C 2.029 177.596 175.510 0.095 0.000 1.024 107 N CA 1.350 54.437 53.050 0.062 0.000 0.852 107 N CB -0.392 38.133 38.487 0.063 0.000 1.003 107 N HN 0.303 nan 8.380 nan 0.000 0.424 108 Y N 0.516 120.824 120.300 0.013 0.000 2.181 108 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 108 Y C 2.058 177.965 175.900 0.013 0.000 1.146 108 Y CA 1.335 59.446 58.100 0.019 0.000 1.164 108 Y CB -0.701 37.780 38.460 0.036 0.000 0.982 108 Y HN 0.188 nan 8.280 nan 0.000 0.515 109 L N 1.018 122.219 121.223 -0.035 0.000 2.042 109 L HA -0.175 4.165 4.340 0.000 0.000 0.210 109 L C 2.354 179.144 176.870 -0.134 0.000 1.076 109 L CA 2.355 57.119 54.840 -0.127 0.000 0.749 109 L CB -0.922 41.131 42.059 -0.011 0.000 0.893 109 L HN 0.179 nan 8.230 nan 0.000 0.432 110 K N 0.152 120.510 120.400 -0.071 0.000 2.057 110 K HA -0.173 4.148 4.320 0.000 0.000 0.207 110 K C 1.959 178.509 176.600 -0.083 0.000 1.049 110 K CA 1.878 58.129 56.287 -0.060 0.000 0.931 110 K CB -0.254 32.230 32.500 -0.027 0.000 0.714 110 K HN 0.545 nan 8.250 nan 0.000 0.440 111 E N -0.148 119.994 120.200 -0.098 0.000 2.058 111 E HA -0.208 4.143 4.350 0.000 0.000 0.194 111 E C 2.124 178.633 176.600 -0.152 0.000 0.997 111 E CA 1.209 57.548 56.400 -0.101 0.000 0.801 111 E CB -0.027 29.630 29.700 -0.071 0.000 0.746 111 E HN 0.313 nan 8.360 nan 0.000 0.450 112 Q N 0.658 120.296 119.800 -0.270 0.000 2.119 112 Q HA -0.159 4.182 4.340 0.000 0.000 0.201 112 Q C 1.723 177.635 176.000 -0.146 0.000 0.972 112 Q CA 1.091 56.739 55.803 -0.259 0.000 0.847 112 Q CB -0.187 28.297 28.738 -0.422 0.000 0.903 112 Q HN 0.311 nan 8.270 nan 0.000 0.433 113 D N 0.534 120.860 120.400 -0.124 0.000 2.117 113 D HA -0.100 4.541 4.640 0.000 0.000 0.197 113 D C 2.029 178.293 176.300 -0.059 0.000 0.987 113 D CA 0.819 54.773 54.000 -0.076 0.000 0.829 113 D CB -0.175 40.589 40.800 -0.060 0.000 0.961 113 D HN 0.252 nan 8.370 nan 0.000 0.460 114 I N 0.934 121.468 120.570 -0.060 0.000 2.252 114 I HA -0.192 3.978 4.170 0.000 0.000 0.245 114 I C 2.236 178.327 176.117 -0.042 0.000 1.102 114 I CA 0.940 62.214 61.300 -0.044 0.000 1.385 114 I CB -0.179 37.797 38.000 -0.039 0.000 1.064 114 I HN -0.039 nan 8.210 nan 0.000 0.414 115 E N 0.592 120.760 120.200 -0.053 0.000 2.085 115 E HA -0.273 4.077 4.350 0.000 0.000 0.194 115 E C 2.283 178.861 176.600 -0.036 0.000 0.994 115 E CA 1.029 57.403 56.400 -0.044 0.000 0.801 115 E CB -0.185 29.484 29.700 -0.051 0.000 0.743 115 E HN 0.347 nan 8.360 nan 0.000 0.453 116 R N 1.046 121.520 120.500 -0.043 0.000 2.091 116 R HA -0.158 4.182 4.340 0.000 0.000 0.238 116 R C 2.466 178.751 176.300 -0.024 0.000 1.136 116 R CA 1.119 57.200 56.100 -0.032 0.000 0.959 116 R CB -0.311 29.967 30.300 -0.037 0.000 0.856 116 R HN 0.226 nan 8.270 nan 0.000 0.437 117 L N 0.825 122.033 121.223 -0.026 0.000 2.027 117 L HA -0.138 4.202 4.340 0.000 0.000 0.206 117 L C 2.199 179.059 176.870 -0.017 0.000 1.074 117 L CA 1.322 56.150 54.840 -0.020 0.000 0.745 117 L CB -0.185 41.861 42.059 -0.021 0.000 0.898 117 L HN 0.256 nan 8.230 nan 0.000 0.433 118 L N -0.761 120.450 121.223 -0.019 0.000 2.191 118 L HA -0.158 4.183 4.340 0.000 0.000 0.212 118 L C 2.404 179.266 176.870 -0.012 0.000 1.103 118 L CA 0.944 55.775 54.840 -0.015 0.000 0.769 118 L CB -0.484 41.565 42.059 -0.017 0.000 0.908 118 L HN 0.227 nan 8.230 nan 0.000 0.438 119 S N -0.447 115.245 115.700 -0.013 0.000 2.515 119 S HA -0.070 4.400 4.470 0.000 0.000 0.231 119 S C 1.679 176.275 174.600 -0.007 0.000 0.987 119 S CA 0.769 58.963 58.200 -0.009 0.000 0.936 119 S CB -0.054 63.141 63.200 -0.010 0.000 0.766 119 S HN 0.406 nan 8.310 nan 0.000 0.528 120 K N 0.710 121.105 120.400 -0.008 0.000 2.400 120 K HA 0.201 4.521 4.320 0.000 0.000 0.194 120 K C 0.091 176.687 176.600 -0.005 0.000 1.033 120 K CA 0.212 56.495 56.287 -0.006 0.000 1.021 120 K CB 0.072 32.568 32.500 -0.007 0.000 0.808 120 K HN 0.360 nan 8.250 nan 0.000 0.505 121 I N 3.687 124.254 120.570 -0.006 0.000 2.587 121 I HA 0.019 4.189 4.170 0.000 0.000 0.284 121 I C -2.208 173.907 176.117 -0.004 0.000 1.134 121 I CA -2.085 59.212 61.300 -0.005 0.000 1.410 121 I CB 0.194 38.190 38.000 -0.006 0.000 1.392 121 I HN -0.226 nan 8.210 nan 0.000 0.545 122 P HA 0.011 nan 4.420 nan 0.000 0.261 122 P C 0.824 178.123 177.300 -0.001 0.000 1.183 122 P CA 0.748 63.847 63.100 -0.002 0.000 0.761 122 P CB 0.582 32.281 31.700 -0.001 0.000 0.785 123 G N 1.426 110.226 108.800 -0.000 0.000 2.234 123 G HA2 -0.215 3.745 3.960 0.000 0.000 0.235 123 G HA3 -0.215 3.745 3.960 0.000 0.000 0.235 123 G C 0.069 174.970 174.900 0.000 0.000 0.997 123 G CA -0.209 44.891 45.100 0.000 0.000 0.623 123 G HN 0.532 nan 8.290 nan 0.000 0.514 124 V N 2.751 122.665 119.914 -0.001 0.000 2.508 124 V HA 0.478 4.598 4.120 0.000 0.000 0.281 124 V C 1.641 177.735 176.094 0.001 0.000 1.041 124 V CA 0.645 62.944 62.300 -0.001 0.000 1.016 124 V CB 1.126 32.947 31.823 -0.004 0.000 0.984 124 V HN 0.617 nan 8.190 nan 0.000 0.478 125 I N -0.289 120.282 120.570 0.003 0.000 4.288 125 I HA 0.571 4.741 4.170 0.000 0.000 0.331 125 I C 0.183 176.304 176.117 0.008 0.000 1.322 125 I CA 0.248 61.553 61.300 0.007 0.000 1.149 125 I CB 0.932 38.938 38.000 0.010 0.000 1.112 125 I HN 0.522 nan 8.210 nan 0.000 0.403 126 D N 0.116 120.519 120.400 0.004 0.000 2.623 126 D HA 0.509 5.150 4.640 0.000 0.000 0.241 126 D C -1.969 174.328 176.300 -0.005 0.000 1.241 126 D CA -0.169 53.833 54.000 0.003 0.000 0.788 126 D CB 2.921 43.725 40.800 0.007 0.000 1.413 126 D HN 0.151 nan 8.370 nan 0.000 0.429 127 C N 1.285 120.580 119.300 -0.008 0.000 3.090 127 C HA 0.809 5.269 4.460 0.000 0.000 0.347 127 C C -1.466 173.513 174.990 -0.019 0.000 1.147 127 C CA -0.151 58.858 59.018 -0.015 0.000 1.305 127 C CB 0.881 28.611 27.740 -0.016 0.000 1.692 127 C HN 0.483 nan 8.230 nan 0.000 0.506 128 S N 2.589 118.274 115.700 -0.025 0.000 2.538 128 S HA 0.813 5.283 4.470 0.000 0.000 0.288 128 S C -1.158 173.424 174.600 -0.030 0.000 1.108 128 S CA -0.482 57.700 58.200 -0.030 0.000 0.971 128 S CB 1.878 65.051 63.200 -0.044 0.000 1.041 128 S HN 0.731 nan 8.310 nan 0.000 0.483 129 V N 2.356 122.253 119.914 -0.028 0.000 2.531 129 V HA 0.667 4.787 4.120 0.000 0.000 0.301 129 V C -0.338 175.747 176.094 -0.015 0.000 1.034 129 V CA -0.566 61.719 62.300 -0.024 0.000 0.865 129 V CB 1.935 33.740 31.823 -0.029 0.000 0.995 129 V HN 0.781 nan 8.190 nan 0.000 0.424 130 S N 5.662 121.355 115.700 -0.013 0.000 2.596 130 S HA 0.743 5.213 4.470 0.000 0.000 0.318 130 S C -0.943 173.657 174.600 0.000 0.000 1.097 130 S CA -0.481 57.718 58.200 -0.001 0.000 1.080 130 S CB 0.481 63.675 63.200 -0.010 0.000 0.991 130 S HN 0.571 nan 8.310 nan 0.000 0.471 131 L N 4.946 126.174 121.223 0.009 0.000 2.325 131 L HA 0.569 4.910 4.340 0.000 0.000 0.278 131 L C 0.403 177.280 176.870 0.012 0.000 1.023 131 L CA -0.644 54.200 54.840 0.007 0.000 0.811 131 L CB 1.625 43.688 42.059 0.006 0.000 1.249 131 L HN 0.668 nan 8.230 nan 0.000 0.431 132 N N 2.697 121.401 118.700 0.006 0.000 2.626 132 N HA 0.416 5.156 4.740 0.000 0.000 0.242 132 N C -1.329 174.183 175.510 0.004 0.000 1.005 132 N CA -0.273 52.781 53.050 0.007 0.000 0.905 132 N CB 1.326 39.815 38.487 0.004 0.000 1.128 132 N HN 0.277 nan 8.380 nan 0.000 0.512 141 S N 1.068 116.767 115.700 -0.002 0.000 2.589 141 S HA 0.692 5.163 4.470 0.000 0.000 0.265 141 S C 0.523 175.122 174.600 -0.003 0.000 1.342 141 S CA 0.074 58.273 58.200 -0.002 0.000 1.005 141 S CB 0.619 63.818 63.200 -0.003 0.000 0.909 141 S HN 0.867 nan 8.310 nan 0.000 0.555 142 S N -0.664 115.035 115.700 -0.002 0.000 2.607 142 S HA 0.880 5.350 4.470 0.000 0.000 0.273 142 S C -1.127 173.471 174.600 -0.004 0.000 1.148 142 S CA -0.780 57.417 58.200 -0.004 0.000 0.833 142 S CB 1.734 64.932 63.200 -0.003 0.000 1.130 142 S HN 1.153 nan 8.310 nan 0.000 0.470 143 A N 0.203 123.019 122.820 -0.006 0.000 2.549 143 A HA 0.931 5.252 4.320 0.000 0.000 0.297 143 A C -0.670 176.908 177.584 -0.010 0.000 1.061 143 A CA -0.471 51.561 52.037 -0.008 0.000 0.690 143 A CB 1.295 20.289 19.000 -0.009 0.000 1.287 143 A HN 1.960 nan 8.150 nan 0.000 0.402 144 A N 0.938 123.750 122.820 -0.012 0.000 2.331 144 A HA 0.741 5.061 4.320 0.000 0.000 0.320 144 A C -0.995 176.578 177.584 -0.019 0.000 1.138 144 A CA -0.512 51.516 52.037 -0.016 0.000 0.790 144 A CB 1.142 20.131 19.000 -0.019 0.000 1.206 144 A HN 1.498 nan 8.150 nan 0.000 0.470 145 V N 3.309 123.211 119.914 -0.019 0.000 2.524 145 V HA 0.424 4.544 4.120 0.000 0.000 0.297 145 V C -0.992 175.089 176.094 -0.021 0.000 1.035 145 V CA -0.418 61.870 62.300 -0.020 0.000 0.867 145 V CB 1.325 33.138 31.823 -0.018 0.000 1.004 145 V HN 0.834 nan 8.190 nan 0.000 0.426 146 L N 6.582 127.791 121.223 -0.024 0.000 2.296 146 L HA 0.791 5.131 4.340 0.000 0.000 0.286 146 L C -0.605 176.252 176.870 -0.020 0.000 1.023 146 L CA -0.029 54.797 54.840 -0.024 0.000 0.812 146 L CB 1.753 43.793 42.059 -0.031 0.000 1.223 146 L HN 0.451 nan 8.230 nan 0.000 0.421 147 V N 6.336 126.240 119.914 -0.016 0.000 2.448 147 V HA 0.492 4.612 4.120 0.000 0.000 0.295 147 V C -0.241 175.847 176.094 -0.010 0.000 1.025 147 V CA -0.636 61.657 62.300 -0.013 0.000 0.859 147 V CB 1.725 33.542 31.823 -0.011 0.000 0.988 147 V HN 0.503 nan 8.190 nan 0.000 0.431 148 I N 4.373 124.938 120.570 -0.008 0.000 2.336 148 I HA 0.438 4.609 4.170 0.000 0.000 0.292 148 I C 0.566 176.683 176.117 -0.001 0.000 0.991 148 I CA 0.134 61.432 61.300 -0.004 0.000 1.227 148 I CB 1.599 39.598 38.000 -0.002 0.000 1.366 148 I HN 0.758 nan 8.210 nan 0.000 0.466 149 S N 4.091 119.791 115.700 -0.000 0.000 2.638 149 S HA 0.460 4.930 4.470 0.000 0.000 0.298 149 S C 0.115 174.718 174.600 0.004 0.000 1.111 149 S CA -0.622 57.578 58.200 0.001 0.000 1.027 149 S CB 1.780 64.980 63.200 -0.000 0.000 1.064 149 S HN 0.615 nan 8.310 nan 0.000 0.525 150 S N 2.004 117.707 115.700 0.005 0.000 2.558 150 S HA 0.173 4.643 4.470 0.000 0.000 0.291 150 S C -1.322 173.282 174.600 0.006 0.000 1.306 150 S CA -0.952 57.252 58.200 0.006 0.000 1.056 150 S CB 0.109 63.312 63.200 0.005 0.000 0.836 150 S HN 0.684 nan 8.310 nan 0.000 0.504 151 P HA -0.031 nan 4.420 nan 0.000 0.225 151 P C 0.488 177.791 177.300 0.005 0.000 1.148 151 P CA 0.886 63.990 63.100 0.006 0.000 0.779 151 P CB 0.104 31.809 31.700 0.008 0.000 0.780 152 E N -0.767 119.436 120.200 0.005 0.000 2.474 152 E HA 0.122 4.472 4.350 0.000 0.000 0.195 152 E C 0.305 176.907 176.600 0.002 0.000 1.039 152 E CA 0.026 56.428 56.400 0.003 0.000 0.881 152 E CB 0.464 30.166 29.700 0.004 0.000 0.970 152 E HN 0.143 nan 8.360 nan 0.000 0.486 153 V N 1.931 121.846 119.914 0.002 0.000 2.495 153 V HA 0.218 4.338 4.120 0.000 0.000 0.298 153 V C -0.027 176.068 176.094 0.000 0.000 1.031 153 V CA -0.988 61.313 62.300 0.001 0.000 0.871 153 V CB 1.877 33.701 31.823 0.001 0.000 0.988 153 V HN 0.060 nan 8.190 nan 0.000 0.432 154 N N 4.179 122.879 118.700 -0.000 0.000 2.437 154 N HA 0.338 5.078 4.740 0.000 0.000 0.243 154 N C 0.384 175.893 175.510 -0.002 0.000 1.041 154 N CA -0.484 52.566 53.050 -0.001 0.000 0.940 154 N CB 0.813 39.300 38.487 -0.001 0.000 1.133 154 N HN 0.693 nan 8.380 nan 0.000 0.506 155 L N 3.235 124.456 121.223 -0.002 0.000 2.607 155 L HA 0.173 4.514 4.340 0.000 0.000 0.228 155 L C 2.235 179.103 176.870 -0.004 0.000 1.123 155 L CA -0.002 54.837 54.840 -0.003 0.000 0.890 155 L CB -0.061 41.995 42.059 -0.004 0.000 1.103 155 L HN 0.623 nan 8.230 nan 0.000 0.468 156 A N 1.452 124.270 122.820 -0.003 0.000 1.908 156 A HA -0.122 4.198 4.320 0.000 0.000 0.218 156 A C -0.179 177.403 177.584 -0.004 0.000 1.181 156 A CA 1.531 53.566 52.037 -0.004 0.000 0.627 156 A CB -1.571 17.427 19.000 -0.003 0.000 0.818 156 A HN 0.281 nan 8.150 nan 0.000 0.445 157 P HA -0.004 nan 4.420 nan 0.000 0.226 157 P C 1.017 178.315 177.300 -0.004 0.000 1.153 157 P CA 1.201 64.299 63.100 -0.003 0.000 0.777 157 P CB 0.050 31.748 31.700 -0.003 0.000 0.794 158 S N -1.354 114.344 115.700 -0.004 0.000 2.593 158 S HA 0.021 4.491 4.470 0.000 0.000 0.217 158 S C 1.745 176.342 174.600 -0.006 0.000 0.966 158 S CA 0.001 58.198 58.200 -0.005 0.000 0.914 158 S CB -0.695 62.502 63.200 -0.005 0.000 0.776 158 S HN -0.031 nan 8.310 nan 0.000 0.523 159 V N 2.150 122.060 119.914 -0.006 0.000 2.332 159 V HA -0.182 3.939 4.120 0.000 0.000 0.248 159 V C 2.112 178.203 176.094 -0.006 0.000 1.055 159 V CA 1.443 63.739 62.300 -0.006 0.000 1.038 159 V CB -0.485 31.334 31.823 -0.006 0.000 0.651 159 V HN 0.480 nan 8.190 nan 0.000 0.450 160 I N -0.358 120.208 120.570 -0.006 0.000 2.315 160 I HA -0.194 3.976 4.170 0.000 0.000 0.248 160 I C 2.523 178.637 176.117 -0.006 0.000 1.117 160 I CA 1.327 62.624 61.300 -0.006 0.000 1.404 160 I CB -1.386 36.611 38.000 -0.005 0.000 1.071 160 I HN 0.439 nan 8.210 nan 0.000 0.419 161 Q N 0.474 120.271 119.800 -0.006 0.000 2.050 161 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 161 Q C 2.443 178.439 176.000 -0.007 0.000 0.980 161 Q CA 1.482 57.282 55.803 -0.006 0.000 0.840 161 Q CB -0.086 28.649 28.738 -0.006 0.000 0.898 161 Q HN 0.458 nan 8.270 nan 0.000 0.424 162 I N 0.721 121.287 120.570 -0.008 0.000 2.226 162 I HA -0.294 3.876 4.170 0.000 0.000 0.245 162 I C 2.263 178.374 176.117 -0.010 0.000 1.100 162 I CA 1.211 62.505 61.300 -0.009 0.000 1.374 162 I CB -0.196 37.799 38.000 -0.010 0.000 1.057 162 I HN 0.126 nan 8.210 nan 0.000 0.413 163 K N 0.492 120.887 120.400 -0.009 0.000 2.063 163 K HA -0.176 4.144 4.320 0.000 0.000 0.208 163 K C 1.900 178.495 176.600 -0.008 0.000 1.048 163 K CA 1.382 57.664 56.287 -0.009 0.000 0.928 163 K CB -0.255 32.241 32.500 -0.008 0.000 0.713 163 K HN 0.348 nan 8.250 nan 0.000 0.442 164 N N 0.982 119.677 118.700 -0.008 0.000 2.188 164 N HA -0.090 4.650 4.740 0.000 0.000 0.184 164 N C 1.920 177.425 175.510 -0.008 0.000 1.018 164 N CA 0.858 53.904 53.050 -0.007 0.000 0.858 164 N CB -0.079 38.404 38.487 -0.006 0.000 0.989 164 N HN 0.137 nan 8.380 nan 0.000 0.426 165 L N 0.499 121.716 121.223 -0.009 0.000 2.046 165 L HA -0.127 4.213 4.340 0.000 0.000 0.208 165 L C 2.304 179.167 176.870 -0.012 0.000 1.077 165 L CA 0.825 55.659 54.840 -0.010 0.000 0.747 165 L CB -0.457 41.595 42.059 -0.011 0.000 0.896 165 L HN -0.054 nan 8.230 nan 0.000 0.432 166 V N -0.035 119.872 119.914 -0.012 0.000 2.358 166 V HA -0.306 3.814 4.120 0.000 0.000 0.246 166 V C 2.562 178.649 176.094 -0.012 0.000 1.047 166 V CA 1.858 64.150 62.300 -0.013 0.000 1.035 166 V CB -0.589 31.226 31.823 -0.014 0.000 0.658 166 V HN 0.453 nan 8.190 nan 0.000 0.452 167 K N 0.393 120.787 120.400 -0.010 0.000 2.044 167 K HA -0.243 4.077 4.320 0.000 0.000 0.210 167 K C 1.774 178.369 176.600 -0.008 0.000 1.049 167 K CA 2.034 58.316 56.287 -0.008 0.000 0.927 167 K CB -0.205 32.291 32.500 -0.007 0.000 0.713 167 K HN 0.427 nan 8.250 nan 0.000 0.443 168 N N 0.200 118.894 118.700 -0.009 0.000 2.467 168 N HA -0.000 4.740 4.740 0.000 0.000 0.184 168 N C 1.066 176.570 175.510 -0.010 0.000 1.106 168 N CA 0.424 53.469 53.050 -0.008 0.000 0.892 168 N CB 0.448 38.931 38.487 -0.008 0.000 0.969 168 N HN 0.126 nan 8.380 nan 0.000 0.454 169 S N -0.229 115.464 115.700 -0.011 0.000 2.496 169 S HA 0.096 4.567 4.470 0.000 0.000 0.224 169 S C 0.780 175.373 174.600 -0.012 0.000 0.996 169 S CA 0.122 58.314 58.200 -0.013 0.000 0.927 169 S CB 0.721 63.911 63.200 -0.017 0.000 0.774 169 S HN -0.047 nan 8.310 nan 0.000 0.524 170 V N 1.930 121.838 119.914 -0.011 0.000 2.656 170 V HA 0.316 4.437 4.120 0.000 0.000 0.307 170 V C -0.728 175.362 176.094 -0.007 0.000 1.051 170 V CA -1.318 60.976 62.300 -0.009 0.000 0.893 170 V CB 1.986 33.804 31.823 -0.009 0.000 0.999 170 V HN 0.076 nan 8.190 nan 0.000 0.426 171 D N 3.116 123.512 120.400 -0.006 0.000 2.458 171 D HA 0.148 4.789 4.640 0.000 0.000 0.243 171 D C 0.384 176.681 176.300 -0.005 0.000 1.146 171 D CA 0.913 54.910 54.000 -0.005 0.000 0.877 171 D CB 0.344 41.141 40.800 -0.005 0.000 1.176 171 D HN 0.730 nan 8.370 nan 0.000 0.461 172 D N 1.864 122.261 120.400 -0.005 0.000 2.746 172 D HA -0.204 4.436 4.640 0.000 0.000 0.241 172 D C -1.661 174.637 176.300 -0.004 0.000 1.140 172 D CA 0.337 54.334 54.000 -0.004 0.000 0.707 172 D CB -0.953 39.845 40.800 -0.004 0.000 1.034 172 D HN 0.259 nan 8.370 nan 0.000 0.423 173 L N 1.049 122.269 121.223 -0.005 0.000 2.356 173 L HA 0.532 4.872 4.340 0.000 0.000 0.277 173 L C -0.337 176.530 176.870 -0.005 0.000 0.996 173 L CA -0.464 54.373 54.840 -0.005 0.000 0.822 173 L CB 1.462 43.517 42.059 -0.006 0.000 1.256 173 L HN 0.046 nan 8.230 nan 0.000 0.413 174 K N 3.832 124.229 120.400 -0.005 0.000 2.118 174 K HA 0.314 4.634 4.320 0.000 0.000 0.254 174 K C 0.551 177.148 176.600 -0.005 0.000 0.961 174 K CA -0.938 55.346 56.287 -0.005 0.000 0.876 174 K CB 1.685 34.182 32.500 -0.004 0.000 1.077 174 K HN 0.414 nan 8.250 nan 0.000 0.440 175 L N 2.564 123.784 121.223 -0.005 0.000 2.043 175 L HA -0.234 4.106 4.340 0.000 0.000 0.212 175 L C 2.242 179.108 176.870 -0.005 0.000 1.075 175 L CA 1.871 56.708 54.840 -0.005 0.000 0.752 175 L CB -0.752 41.304 42.059 -0.005 0.000 0.891 175 L HN 0.809 nan 8.230 nan 0.000 0.432 176 E N -1.389 118.809 120.200 -0.005 0.000 2.333 176 E HA -0.215 4.135 4.350 0.000 0.000 0.198 176 E C 0.749 177.346 176.600 -0.005 0.000 1.007 176 E CA 1.496 57.893 56.400 -0.005 0.000 0.845 176 E CB -0.555 29.143 29.700 -0.004 0.000 0.766 176 E HN 0.645 nan 8.360 nan 0.000 0.507 177 N N 0.548 119.245 118.700 -0.005 0.000 2.321 177 N HA 0.285 5.025 4.740 0.000 0.000 0.242 177 N C -0.871 174.635 175.510 -0.006 0.000 1.141 177 N CA -0.210 52.837 53.050 -0.005 0.000 0.864 177 N CB 0.671 39.155 38.487 -0.004 0.000 1.100 177 N HN 0.096 nan 8.380 nan 0.000 0.510 178 I N 0.577 121.143 120.570 -0.007 0.000 2.418 178 I HA 0.246 4.416 4.170 0.000 0.000 0.287 178 I C -0.448 175.663 176.117 -0.009 0.000 1.008 178 I CA -0.585 60.710 61.300 -0.008 0.000 1.104 178 I CB 1.818 39.813 38.000 -0.008 0.000 1.264 178 I HN -0.073 nan 8.210 nan 0.000 0.438 179 S N 5.367 121.061 115.700 -0.010 0.000 2.429 179 S HA 0.506 4.977 4.470 0.000 0.000 0.302 179 S C -0.235 174.358 174.600 -0.012 0.000 1.115 179 S CA -0.592 57.601 58.200 -0.011 0.000 1.095 179 S CB 1.486 64.679 63.200 -0.012 0.000 0.987 179 S HN 0.300 nan 8.310 nan 0.000 0.474 180 V N 4.591 124.498 119.914 -0.011 0.000 2.384 180 V HA 0.459 4.580 4.120 0.000 0.000 0.287 180 V C -0.373 175.714 176.094 -0.012 0.000 1.020 180 V CA -0.597 61.695 62.300 -0.012 0.000 0.850 180 V CB 1.552 33.368 31.823 -0.011 0.000 0.987 180 V HN 0.649 nan 8.190 nan 0.000 0.436 181 V N 6.639 126.545 119.914 -0.013 0.000 2.448 181 V HA 0.545 4.665 4.120 0.000 0.000 0.295 181 V C -0.266 175.820 176.094 -0.013 0.000 1.025 181 V CA -0.437 61.856 62.300 -0.013 0.000 0.859 181 V CB 1.971 33.785 31.823 -0.015 0.000 0.988 181 V HN 0.689 nan 8.190 nan 0.000 0.431 182 I N 5.413 125.977 120.570 -0.010 0.000 2.404 182 I HA 0.567 4.737 4.170 0.000 0.000 0.293 182 I C -0.281 175.831 176.117 -0.008 0.000 0.992 182 I CA -0.650 60.644 61.300 -0.009 0.000 1.149 182 I CB 1.620 39.616 38.000 -0.007 0.000 1.315 182 I HN 0.373 nan 8.210 nan 0.000 0.446 183 K N 3.854 124.250 120.400 -0.008 0.000 2.371 183 K HA 0.424 4.744 4.320 0.000 0.000 0.251 183 K C -0.684 175.914 176.600 -0.004 0.000 0.934 183 K CA -0.645 55.638 56.287 -0.007 0.000 0.798 183 K CB 2.419 34.913 32.500 -0.010 0.000 1.204 183 K HN 0.621 nan 8.250 nan 0.000 0.427 184 S N 1.058 116.757 115.700 -0.002 0.000 2.562 184 S HA 0.232 4.702 4.470 0.000 0.000 0.275 184 S C 0.564 175.166 174.600 0.004 0.000 1.281 184 S CA -0.291 57.910 58.200 0.002 0.000 1.045 184 S CB 0.556 63.757 63.200 0.003 0.000 0.962 184 S HN 0.619 nan 8.310 nan 0.000 0.503 185 S N 0.000 115.705 115.700 0.008 0.000 2.498 185 S HA 0.000 4.470 4.470 0.000 0.000 0.327 185 S CA 0.000 58.208 58.200 0.013 0.000 1.107 185 S CB 0.000 63.212 63.200 0.020 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517