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 1gbk_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GGNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.497 175.510 -0.022 0.000 1.280 15 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 15 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 16 I N 2.250 122.811 120.570 -0.015 0.000 2.301 16 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 16 I C 0.101 176.186 176.117 -0.054 0.000 1.046 16 I CA -0.522 60.748 61.300 -0.049 0.000 1.282 16 I CB 0.338 38.342 38.000 0.007 0.000 1.409 16 I HN 0.156 nan 8.210 nan 0.000 0.484 17 V N 5.002 124.858 119.914 -0.096 0.000 2.680 17 V HA 0.610 4.729 4.120 -0.001 0.000 0.309 17 V C 0.725 176.734 176.094 -0.142 0.000 1.052 17 V CA -0.907 61.344 62.300 -0.083 0.000 0.908 17 V CB 2.102 33.884 31.823 -0.069 0.000 1.001 17 V HN 0.875 nan 8.190 nan 0.000 0.431 18 G N 1.848 110.562 108.800 -0.143 0.000 2.398 18 G HA2 0.522 4.482 3.960 -0.001 0.000 0.246 18 G HA3 0.522 4.482 3.960 -0.001 0.000 0.246 18 G C 0.417 175.201 174.900 -0.193 0.000 1.289 18 G CA 0.838 45.788 45.100 -0.251 0.000 0.869 18 G HN 1.691 nan 8.290 nan 0.000 0.543 32 E N 2.681 122.861 120.200 -0.033 0.000 2.366 32 E HA 0.449 4.799 4.350 -0.001 0.000 0.266 32 E C -1.798 174.834 176.600 0.054 0.000 1.051 32 E CA -0.277 56.103 56.400 -0.033 0.000 0.884 32 E CB 1.008 30.676 29.700 -0.054 0.000 1.006 32 E HN 0.573 nan 8.360 nan 0.000 0.417 33 Y N -0.021 120.238 120.300 -0.068 0.000 2.597 33 Y HA 0.518 5.067 4.550 -0.002 0.000 0.340 33 Y C -1.161 174.737 175.900 -0.004 0.000 1.097 33 Y CA -1.125 56.958 58.100 -0.028 0.000 1.037 33 Y CB 0.918 39.376 38.460 -0.003 0.000 1.305 33 Y HN 0.400 nan 8.280 nan 0.000 0.463 34 S N 1.663 117.383 115.700 0.033 0.000 2.578 34 S HA 0.827 5.296 4.470 -0.001 0.000 0.301 34 S C -1.197 173.440 174.600 0.061 0.000 1.091 34 S CA -0.645 57.525 58.200 -0.050 0.000 1.032 34 S CB 1.613 64.805 63.200 -0.013 0.000 1.064 34 S HN 0.558 nan 8.310 nan 0.000 0.508 35 I N 2.639 123.204 120.570 -0.007 0.000 2.389 35 I HA 0.462 4.631 4.170 -0.001 0.000 0.288 35 I C 0.008 176.132 176.117 0.011 0.000 0.999 35 I CA -0.058 61.267 61.300 0.042 0.000 1.129 35 I CB 0.646 38.657 38.000 0.018 0.000 1.288 35 I HN 0.746 nan 8.210 nan 0.000 0.444 39 A N -0.460 122.348 122.820 -0.020 0.000 1.742 39 A HA 0.483 4.802 4.320 -0.001 0.000 0.167 39 A C 0.439 177.997 177.584 -0.043 0.000 1.913 39 A CA 0.333 52.355 52.037 -0.026 0.000 1.331 39 A CB -0.107 18.881 19.000 -0.020 0.000 0.968 39 A HN 0.025 nan 8.150 nan 0.000 0.739 40 S N 0.373 116.041 115.700 -0.054 0.000 2.593 40 S HA 0.589 5.059 4.470 -0.001 0.000 0.269 40 S C -0.421 174.098 174.600 -0.134 0.000 1.334 40 S CA -0.040 58.110 58.200 -0.083 0.000 1.015 40 S CB 0.487 63.637 63.200 -0.083 0.000 0.912 40 S HN 0.363 nan 8.310 nan 0.000 0.541 41 L N 1.237 122.362 121.223 -0.163 0.000 2.334 41 L HA 0.622 4.961 4.340 -0.001 0.000 0.276 41 L C -0.423 176.252 176.870 -0.325 0.000 1.014 41 L CA -0.602 54.090 54.840 -0.246 0.000 0.815 41 L CB 1.529 43.490 42.059 -0.164 0.000 1.268 41 L HN 0.644 nan 8.230 nan 0.000 0.428 42 c N 0.152 118.402 118.600 -0.583 0.000 3.259 42 c HA 0.722 5.291 4.570 -0.001 0.000 0.328 42 c C 0.673 174.507 174.090 -0.426 0.000 1.425 42 c CA -0.161 55.860 56.329 -0.513 0.000 1.465 42 c CB 2.421 44.584 42.510 -0.579 0.000 1.890 42 c HN 0.977 nan 8.230 nan 0.000 0.450 43 S N -0.640 114.998 115.700 -0.103 0.000 4.400 43 S HA 0.740 5.210 4.470 -0.001 0.000 0.209 43 S C 0.725 175.421 174.600 0.160 0.000 1.056 43 S CA 0.438 58.647 58.200 0.016 0.000 1.814 43 S CB 0.601 63.780 63.200 -0.034 0.000 0.808 43 S HN 1.032 nan 8.310 nan 0.000 0.749 44 G N -0.238 108.466 108.800 -0.159 0.000 2.508 44 G HA2 0.526 4.485 3.960 -0.001 0.000 0.167 44 G HA3 0.526 4.485 3.960 -0.001 0.000 0.167 44 G C -1.130 173.335 174.900 -0.725 0.000 1.534 44 G CA -0.092 44.809 45.100 -0.331 0.000 0.707 44 G HN 0.384 nan 8.290 nan 0.000 0.717 45 F N 1.147 121.174 119.950 0.127 0.000 2.591 45 F HA 0.594 5.121 4.527 -0.001 0.000 0.309 45 F C 0.090 175.971 175.800 0.136 0.000 1.098 45 F CA -0.880 57.180 58.000 0.099 0.000 0.937 45 F CB 2.344 41.400 39.000 0.093 0.000 1.250 45 F HN 0.011 nan 8.300 nan 0.000 0.447 46 S N 1.995 117.861 115.700 0.277 0.000 2.549 46 S HA 0.554 5.023 4.470 -0.001 0.000 0.286 46 S C -0.220 174.495 174.600 0.191 0.000 1.314 46 S CA -0.523 57.807 58.200 0.217 0.000 1.062 46 S CB 0.661 63.947 63.200 0.143 0.000 0.865 46 S HN 0.591 nan 8.310 nan 0.000 0.498 47 V N -0.651 119.354 119.914 0.152 0.000 3.202 47 V HA 0.845 4.964 4.120 -0.001 0.000 0.306 47 V C 0.744 176.856 176.094 0.031 0.000 1.283 47 V CA -0.714 61.629 62.300 0.071 0.000 1.065 47 V CB 1.011 32.854 31.823 0.033 0.000 1.079 47 V HN 0.766 nan 8.190 nan 0.000 0.448 48 A N 0.063 122.893 122.820 0.017 0.000 2.298 48 A HA 0.062 4.381 4.320 -0.001 0.000 0.215 48 A C 1.041 178.648 177.584 0.039 0.000 1.193 48 A CA 1.687 53.738 52.037 0.024 0.000 0.697 48 A CB -1.267 17.747 19.000 0.023 0.000 0.774 48 A HN 1.045 nan 8.150 nan 0.000 0.492 49 T N 1.345 115.931 114.554 0.054 0.000 2.817 49 T HA 0.356 4.705 4.350 -0.001 0.000 0.293 49 T C 0.022 174.784 174.700 0.102 0.000 0.964 49 T CA -0.341 61.818 62.100 0.097 0.000 1.085 49 T CB 1.074 70.046 68.868 0.173 0.000 0.921 49 T HN 0.368 nan 8.240 nan 0.000 0.502 50 K N 1.679 122.145 120.400 0.108 0.000 2.185 50 K HA 0.644 4.963 4.320 -0.001 0.000 0.271 50 K C 0.490 177.199 176.600 0.181 0.000 1.013 50 K CA -0.617 55.738 56.287 0.113 0.000 0.943 50 K CB 1.187 33.741 32.500 0.089 0.000 0.998 50 K HN 0.785 nan 8.250 nan 0.000 0.468 51 G N 1.354 110.273 108.800 0.199 0.000 2.600 51 G HA2 0.609 4.568 3.960 -0.001 0.000 0.293 51 G HA3 0.609 4.568 3.960 -0.001 0.000 0.293 51 G C -1.863 173.198 174.900 0.268 0.000 1.408 51 G CA -0.882 44.368 45.100 0.250 0.000 0.782 51 G HN 0.489 nan 8.290 nan 0.000 0.482 52 F N -0.468 119.576 119.950 0.156 0.000 2.578 52 F HA 0.751 5.277 4.527 -0.002 0.000 0.311 52 F C -0.207 175.680 175.800 0.145 0.000 1.094 52 F CA -1.691 56.371 58.000 0.103 0.000 0.923 52 F CB 1.341 40.333 39.000 -0.014 0.000 1.230 52 F HN 0.605 nan 8.300 nan 0.000 0.450 53 V N 0.265 120.433 119.914 0.424 0.000 2.649 53 V HA 0.835 4.955 4.120 -0.001 0.000 0.292 53 V C -0.142 176.195 176.094 0.405 0.000 1.055 53 V CA 0.271 62.790 62.300 0.365 0.000 1.023 53 V CB 0.759 32.800 31.823 0.363 0.000 0.992 53 V HN 1.204 nan 8.190 nan 0.000 0.480 54 T N 1.943 116.686 114.554 0.315 0.000 2.645 54 T HA 0.721 5.070 4.350 -0.001 0.000 0.300 54 T C -0.451 174.372 174.700 0.205 0.000 1.210 54 T CA 0.025 62.303 62.100 0.297 0.000 1.034 54 T CB 1.552 70.666 68.868 0.412 0.000 1.537 54 T HN 1.530 nan 8.240 nan 0.000 0.492 55 A N 0.127 123.017 122.820 0.118 0.000 2.340 55 A HA 0.602 4.921 4.320 -0.001 0.000 0.268 55 A C 1.522 179.081 177.584 -0.042 0.000 1.100 55 A CA 0.331 52.382 52.037 0.023 0.000 0.803 55 A CB 0.103 18.989 19.000 -0.189 0.000 1.043 55 A HN 1.048 nan 8.150 nan 0.000 0.488 56 G N 0.629 109.465 108.800 0.060 0.000 2.418 56 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 56 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 56 G C 1.214 176.054 174.900 -0.101 0.000 1.158 56 G CA 1.261 46.418 45.100 0.095 0.000 0.771 56 G HN 1.044 nan 8.290 nan 0.000 0.545 57 H N -0.753 118.018 119.070 -0.499 0.000 2.559 57 H HA 0.048 4.604 4.556 -0.001 0.000 0.273 57 H C 2.009 177.104 175.328 -0.389 0.000 1.000 57 H CA 0.922 56.411 56.048 -0.932 0.000 1.195 57 H CB -0.815 27.962 29.762 -1.643 0.000 1.368 57 H HN 0.295 nan 8.280 nan 0.000 0.592 58 c N 1.239 119.552 118.600 -0.479 0.000 2.450 58 c HA 0.088 4.657 4.570 -0.001 0.000 0.279 58 c C 1.376 175.409 174.090 -0.095 0.000 1.335 58 c CA -0.151 56.018 56.329 -0.267 0.000 1.749 58 c CB -0.303 42.108 42.510 -0.165 0.000 1.963 58 c HN 0.255 nan 8.230 nan 0.000 0.501 59 V N 1.901 121.791 119.914 -0.040 0.000 2.546 59 V HA 0.231 4.350 4.120 -0.001 0.000 0.284 59 V C 0.408 176.454 176.094 -0.080 0.000 1.050 59 V CA 0.261 62.511 62.300 -0.084 0.000 0.981 59 V CB 0.698 32.483 31.823 -0.063 0.000 0.990 59 V HN 0.702 nan 8.190 nan 0.000 0.474 60 N N 1.012 119.641 118.700 -0.119 0.000 2.909 60 N HA -0.181 4.558 4.740 -0.001 0.000 0.242 60 N C 0.411 175.873 175.510 -0.081 0.000 0.975 60 N CA 0.584 53.571 53.050 -0.105 0.000 0.921 60 N CB -0.729 37.715 38.487 -0.073 0.000 1.112 60 N HN 0.962 nan 8.380 nan 0.000 0.581 61 A N 0.498 123.276 122.820 -0.071 0.000 2.498 61 A HA 0.419 4.738 4.320 -0.001 0.000 0.239 61 A C 0.951 178.508 177.584 -0.046 0.000 1.068 61 A CA 0.569 52.580 52.037 -0.043 0.000 0.766 61 A CB 0.349 19.334 19.000 -0.025 0.000 1.003 61 A HN 0.216 nan 8.150 nan 0.000 0.497 65 R N 0.674 121.278 120.500 0.174 0.000 2.740 65 R HA 0.801 5.140 4.340 -0.001 0.000 0.282 65 R C -1.272 175.111 176.300 0.138 0.000 0.969 65 R CA -0.666 55.503 56.100 0.115 0.000 0.918 65 R CB 2.233 32.575 30.300 0.070 0.000 1.175 65 R HN 0.613 nan 8.270 nan 0.000 0.464 66 I N 1.809 122.434 120.570 0.092 0.000 2.468 66 I HA 0.384 4.553 4.170 -0.001 0.000 0.285 66 I C 0.416 176.556 176.117 0.038 0.000 1.039 66 I CA -0.156 61.187 61.300 0.072 0.000 1.074 66 I CB 1.999 40.031 38.000 0.052 0.000 1.228 66 I HN 0.883 nan 8.210 nan 0.000 0.436 82 A N 0.623 123.457 122.820 0.023 0.000 2.317 82 A HA 0.754 5.073 4.320 -0.001 0.000 0.327 82 A C 0.080 177.683 177.584 0.030 0.000 1.178 82 A CA -0.444 51.606 52.037 0.022 0.000 0.817 82 A CB 1.654 20.665 19.000 0.018 0.000 1.189 82 A HN 0.627 nan 8.150 nan 0.000 0.489 83 V N 3.414 123.341 119.914 0.023 0.000 2.493 83 V HA 0.095 4.214 4.120 -0.001 0.000 0.292 83 V C 1.421 177.529 176.094 0.024 0.000 1.016 83 V CA 0.973 63.287 62.300 0.023 0.000 1.097 83 V CB 0.720 32.548 31.823 0.009 0.000 0.947 83 V HN 0.997 nan 8.190 nan 0.000 0.479 84 V N 2.032 121.966 119.914 0.034 0.000 3.570 84 V HA 0.785 4.904 4.120 -0.001 0.000 0.257 84 V C 0.740 176.837 176.094 0.005 0.000 1.272 84 V CA 0.889 63.211 62.300 0.037 0.000 1.079 84 V CB 0.101 31.973 31.823 0.081 0.000 0.829 84 V HN 1.070 nan 8.190 nan 0.000 0.454 88 A N 0.921 123.288 122.820 -0.755 0.000 1.998 88 A HA 0.938 5.257 4.320 -0.001 0.000 0.180 88 A C 0.540 177.794 177.584 -0.550 0.000 1.858 88 A CA 1.145 52.698 52.037 -0.807 0.000 1.403 88 A CB 0.185 18.227 19.000 -1.596 0.000 1.550 88 A HN 1.973 nan 8.150 nan 0.000 0.385 89 A N -0.342 122.142 122.820 -0.560 0.000 2.608 89 A HA 0.789 5.109 4.320 -0.001 0.000 0.292 89 A C -1.151 176.330 177.584 -0.172 0.000 1.066 89 A CA -0.130 51.746 52.037 -0.268 0.000 0.676 89 A CB 1.009 19.854 19.000 -0.258 0.000 1.277 89 A HN 1.357 nan 8.150 nan 0.000 0.413 90 R N -0.918 119.612 120.500 0.049 0.000 2.690 90 R HA 0.826 5.166 4.340 -0.001 0.000 0.269 90 R C -1.592 174.853 176.300 0.241 0.000 1.037 90 R CA -0.610 55.582 56.100 0.153 0.000 0.877 90 R CB 0.780 31.137 30.300 0.096 0.000 1.255 90 R HN 0.948 nan 8.270 nan 0.000 0.467 101 N N 0.401 119.128 118.700 0.045 0.000 2.890 101 N HA 0.582 5.321 4.740 -0.001 0.000 0.317 101 N C -1.907 173.760 175.510 0.262 0.000 1.355 101 N CA -0.321 52.801 53.050 0.119 0.000 0.803 101 N CB 2.134 40.692 38.487 0.119 0.000 1.465 101 N HN 0.171 nan 8.380 nan 0.000 0.591 102 D N 0.357 120.950 120.400 0.322 0.000 2.472 102 D HA 0.209 4.848 4.640 -0.001 0.000 0.248 102 D C -1.134 175.362 176.300 0.328 0.000 1.271 102 D CA -0.336 53.945 54.000 0.468 0.000 0.888 102 D CB 0.401 41.533 40.800 0.555 0.000 1.337 102 D HN 0.552 nan 8.370 nan 0.000 0.526 103 R N 0.628 121.312 120.500 0.307 0.000 2.707 103 R HA 0.955 5.294 4.340 -0.001 0.000 0.272 103 R C -1.574 174.899 176.300 0.288 0.000 1.011 103 R CA -1.136 55.142 56.100 0.295 0.000 0.893 103 R CB 1.715 32.207 30.300 0.320 0.000 1.233 103 R HN 0.084 nan 8.270 nan 0.000 0.464 104 A N 1.841 124.808 122.820 0.246 0.000 2.610 104 A HA 0.720 5.040 4.320 -0.001 0.000 0.291 104 A C -2.139 175.519 177.584 0.125 0.000 1.086 104 A CA -0.778 51.332 52.037 0.121 0.000 0.677 104 A CB 1.723 20.743 19.000 0.032 0.000 1.278 104 A HN 0.838 nan 8.150 nan 0.000 0.414 105 W N 0.713 121.843 121.300 -0.283 0.000 3.138 105 W HA 0.657 5.317 4.660 -0.000 0.000 0.331 105 W C -2.370 173.899 176.519 -0.416 0.000 1.166 105 W CA -1.026 56.128 57.345 -0.319 0.000 1.212 105 W CB 0.770 30.058 29.460 -0.287 0.000 1.399 105 W HN 0.527 nan 8.180 nan 0.000 0.514 106 V N 3.852 123.389 119.914 -0.628 0.000 2.370 106 V HA 0.255 4.375 4.120 -0.001 0.000 0.283 106 V C 0.458 176.152 176.094 -0.666 0.000 1.023 106 V CA -0.511 61.277 62.300 -0.853 0.000 0.857 106 V CB 1.235 32.269 31.823 -1.315 0.000 0.985 106 V HN 0.517 nan 8.190 nan 0.000 0.443 107 S N 6.419 121.679 115.700 -0.734 0.000 2.489 107 S HA 0.709 5.178 4.470 -0.001 0.000 0.277 107 S C -0.462 174.008 174.600 -0.216 0.000 1.230 107 S CA -0.687 57.284 58.200 -0.382 0.000 1.053 107 S CB 0.762 63.700 63.200 -0.437 0.000 0.955 107 S HN 0.479 nan 8.310 nan 0.000 0.488 108 L N 2.743 123.925 121.223 -0.069 0.000 2.399 108 L HA 0.474 4.813 4.340 -0.001 0.000 0.265 108 L C 1.164 178.032 176.870 -0.003 0.000 1.089 108 L CA -0.901 53.924 54.840 -0.025 0.000 0.802 108 L CB 1.079 43.166 42.059 0.048 0.000 1.180 108 L HN 0.821 nan 8.230 nan 0.000 0.454 109 T N -2.548 112.006 114.554 -0.000 0.000 2.860 109 T HA 0.076 4.425 4.350 -0.001 0.000 0.299 109 T C 1.038 175.750 174.700 0.021 0.000 1.045 109 T CA -0.439 61.665 62.100 0.006 0.000 1.071 109 T CB 0.958 69.827 68.868 0.003 0.000 0.985 109 T HN 0.655 nan 8.240 nan 0.000 0.537 110 S N 0.422 116.134 115.700 0.020 0.000 2.555 110 S HA 0.097 4.566 4.470 -0.001 0.000 0.230 110 S C 2.106 176.719 174.600 0.022 0.000 0.978 110 S CA 0.108 58.322 58.200 0.024 0.000 0.934 110 S CB -0.638 62.574 63.200 0.021 0.000 0.766 110 S HN 0.928 nan 8.310 nan 0.000 0.533 111 A N 0.802 123.634 122.820 0.020 0.000 2.066 111 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 111 A C 1.193 178.791 177.584 0.022 0.000 1.157 111 A CA 0.463 52.511 52.037 0.018 0.000 0.670 111 A CB -0.166 18.843 19.000 0.015 0.000 0.804 111 A HN 0.382 nan 8.150 nan 0.000 0.453 112 Q N 0.727 120.546 119.800 0.030 0.000 2.352 112 Q HA 0.271 4.611 4.340 -0.001 0.000 0.260 112 Q C -0.694 175.328 176.000 0.037 0.000 0.976 112 Q CA 0.486 56.312 55.803 0.038 0.000 0.881 112 Q CB 0.321 29.093 28.738 0.056 0.000 1.235 112 Q HN 0.221 nan 8.270 nan 0.000 0.419 113 T N 3.362 117.935 114.554 0.032 0.000 2.770 113 T HA 0.469 4.818 4.350 -0.001 0.000 0.297 113 T C 0.633 175.354 174.700 0.034 0.000 0.997 113 T CA -0.492 61.625 62.100 0.028 0.000 0.949 113 T CB 0.370 69.249 68.868 0.018 0.000 0.941 113 T HN 0.266 nan 8.240 nan 0.000 0.457 120 T N 1.173 115.742 114.554 0.025 0.000 2.794 120 T HA 0.539 4.888 4.350 -0.001 0.000 0.280 120 T C -0.529 174.205 174.700 0.056 0.000 0.987 120 T CA -0.404 61.718 62.100 0.036 0.000 0.993 120 T CB 1.906 70.787 68.868 0.021 0.000 0.939 120 T HN 0.197 nan 8.240 nan 0.000 0.449 121 V N 4.941 124.899 119.914 0.072 0.000 2.488 121 V HA 0.240 4.360 4.120 -0.001 0.000 0.277 121 V C 1.154 177.261 176.094 0.021 0.000 1.046 121 V CA -0.229 62.108 62.300 0.063 0.000 0.986 121 V CB 0.829 32.710 31.823 0.096 0.000 0.989 121 V HN 0.769 nan 8.190 nan 0.000 0.475 122 R N 2.917 123.419 120.500 0.004 0.000 2.257 122 R HA 0.419 4.758 4.340 -0.001 0.000 0.195 122 R C 0.708 176.995 176.300 -0.022 0.000 0.921 122 R CA 0.822 56.920 56.100 -0.004 0.000 1.069 122 R CB 1.043 31.345 30.300 0.003 0.000 1.115 122 R HN 0.844 nan 8.270 nan 0.000 0.571 123 G N -0.471 108.303 108.800 -0.043 0.000 2.428 123 G HA2 0.159 4.118 3.960 -0.001 0.000 0.305 123 G HA3 0.159 4.118 3.960 -0.001 0.000 0.305 123 G C -1.232 173.612 174.900 -0.094 0.000 1.260 123 G CA 0.055 45.119 45.100 -0.059 0.000 0.853 123 G HN 0.002 nan 8.290 nan 0.000 0.480 124 S N -0.330 115.321 115.700 -0.082 0.000 2.617 124 S HA 0.467 4.936 4.470 -0.001 0.000 0.237 124 S C 0.405 174.979 174.600 -0.042 0.000 1.142 124 S CA 0.218 58.362 58.200 -0.092 0.000 1.167 124 S CB 0.259 63.385 63.200 -0.123 0.000 1.068 124 S HN 0.717 nan 8.310 nan 0.000 0.470 130 A N 2.347 125.214 122.820 0.077 0.000 2.332 130 A HA 0.810 5.129 4.320 -0.001 0.000 0.258 130 A C 0.126 177.754 177.584 0.073 0.000 1.087 130 A CA 0.401 52.484 52.037 0.076 0.000 0.802 130 A CB 0.899 19.960 19.000 0.101 0.000 1.042 130 A HN 0.619 nan 8.150 nan 0.000 0.489 131 A N 0.574 123.428 122.820 0.057 0.000 2.247 131 A HA 0.622 4.941 4.320 -0.001 0.000 0.313 131 A C 0.144 177.758 177.584 0.050 0.000 1.109 131 A CA -0.491 51.572 52.037 0.043 0.000 0.890 131 A CB 0.100 19.118 19.000 0.030 0.000 1.239 131 A HN 1.048 nan 8.150 nan 0.000 0.506 132 V N 0.264 120.197 119.914 0.032 0.000 2.740 132 V HA 0.432 4.552 4.120 -0.001 0.000 0.303 132 V C 1.572 177.689 176.094 0.039 0.000 1.054 132 V CA 1.870 64.189 62.300 0.033 0.000 1.106 132 V CB 0.418 32.248 31.823 0.012 0.000 0.957 132 V HN 1.926 nan 8.190 nan 0.000 0.486 133 G N 3.354 112.183 108.800 0.049 0.000 2.258 133 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.233 133 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.233 133 G C 0.489 175.424 174.900 0.058 0.000 1.006 133 G CA 0.189 45.317 45.100 0.047 0.000 0.620 133 G HN 1.506 nan 8.290 nan 0.000 0.511 134 A N 0.673 123.534 122.820 0.068 0.000 2.407 134 A HA 0.803 5.123 4.320 -0.001 0.000 0.248 134 A C 0.952 178.591 177.584 0.092 0.000 1.082 134 A CA 1.141 53.223 52.037 0.074 0.000 0.785 134 A CB 0.428 19.476 19.000 0.081 0.000 1.020 134 A HN 2.117 nan 8.150 nan 0.000 0.489 135 A N 0.864 123.731 122.820 0.078 0.000 2.371 135 A HA 0.577 4.896 4.320 -0.001 0.000 0.257 135 A C -0.082 177.557 177.584 0.092 0.000 1.089 135 A CA -0.143 51.940 52.037 0.077 0.000 0.794 135 A CB 0.507 19.539 19.000 0.054 0.000 1.029 135 A HN 1.937 nan 8.150 nan 0.000 0.488 136 V N 1.427 121.396 119.914 0.092 0.000 3.077 136 V HA 0.504 4.623 4.120 -0.001 0.000 0.299 136 V C -0.882 175.186 176.094 -0.043 0.000 1.276 136 V CA -0.511 61.848 62.300 0.097 0.000 0.993 136 V CB 1.803 33.779 31.823 0.254 0.000 1.076 136 V HN 1.214 nan 8.190 nan 0.000 0.434 137 c N 4.486 122.979 118.600 -0.179 0.000 2.719 137 c HA 0.949 5.518 4.570 -0.001 0.000 0.327 137 c C -0.255 173.424 174.090 -0.685 0.000 1.238 137 c CA -0.809 55.210 56.329 -0.517 0.000 1.727 137 c CB 1.873 43.963 42.510 -0.700 0.000 2.256 137 c HN 1.054 nan 8.230 nan 0.000 0.489 138 R N 0.408 120.330 120.500 -0.964 0.000 2.771 138 R HA 0.843 5.182 4.340 -0.001 0.000 0.274 138 R C -1.136 174.795 176.300 -0.615 0.000 0.987 138 R CA -0.276 55.228 56.100 -0.993 0.000 0.908 138 R CB 1.598 30.849 30.300 -1.749 0.000 1.213 138 R HN 0.571 nan 8.270 nan 0.000 0.468 139 S N -0.064 115.426 115.700 -0.350 0.000 2.538 139 S HA 0.878 5.347 4.470 -0.001 0.000 0.288 139 S C -0.968 173.554 174.600 -0.130 0.000 1.108 139 S CA -0.153 57.975 58.200 -0.119 0.000 0.971 139 S CB 1.702 64.925 63.200 0.040 0.000 1.041 139 S HN 0.988 nan 8.310 nan 0.000 0.483 140 G N 2.388 111.136 108.800 -0.087 0.000 2.576 140 G HA2 0.417 4.377 3.960 -0.001 0.000 0.290 140 G HA3 0.417 4.377 3.960 -0.001 0.000 0.290 140 G C -0.243 174.623 174.900 -0.057 0.000 1.442 140 G CA -0.764 44.291 45.100 -0.074 0.000 0.792 140 G HN 0.692 nan 8.290 nan 0.000 0.491 141 R N -0.988 119.479 120.500 -0.056 0.000 2.276 141 R HA 0.180 4.519 4.340 -0.001 0.000 0.203 141 R C 1.457 177.731 176.300 -0.044 0.000 1.017 141 R CA 2.018 58.087 56.100 -0.051 0.000 1.010 141 R CB -0.732 29.531 30.300 -0.062 0.000 0.900 141 R HN 0.358 nan 8.270 nan 0.000 0.469 142 T N -0.311 114.218 114.554 -0.042 0.000 2.980 142 T HA 0.058 4.407 4.350 -0.001 0.000 0.239 142 T C 0.787 175.469 174.700 -0.030 0.000 1.011 142 T CA 1.151 63.231 62.100 -0.033 0.000 1.171 142 T CB -0.090 68.760 68.868 -0.029 0.000 0.873 142 T HN 0.560 nan 8.240 nan 0.000 0.431 157 Y N 2.452 122.688 120.300 -0.106 0.000 2.353 157 Y HA 0.683 5.232 4.550 -0.001 0.000 0.340 157 Y C -0.337 175.488 175.900 -0.125 0.000 0.972 157 Y CA -0.396 57.627 58.100 -0.128 0.000 1.157 157 Y CB 1.133 39.533 38.460 -0.100 0.000 1.157 157 Y HN 0.257 nan 8.280 nan 0.000 0.495 158 Q N 5.266 124.787 119.800 -0.465 0.000 2.372 158 Q HA 0.498 4.837 4.340 -0.001 0.000 0.273 158 Q C -1.180 174.533 176.000 -0.477 0.000 1.078 158 Q CA -0.552 55.038 55.803 -0.354 0.000 0.806 158 Q CB 2.227 30.811 28.738 -0.257 0.000 1.332 158 Q HN 0.719 nan 8.270 nan 0.000 0.435 159 c N 0.212 118.634 118.600 -0.296 0.000 2.719 159 c HA 1.041 5.610 4.570 -0.001 0.000 0.327 159 c C 0.819 174.846 174.090 -0.104 0.000 1.238 159 c CA -0.242 55.947 56.329 -0.234 0.000 1.727 159 c CB 1.685 44.102 42.510 -0.155 0.000 2.256 159 c HN 1.036 nan 8.230 nan 0.000 0.489 160 G N 0.477 109.256 108.800 -0.035 0.000 2.510 160 G HA2 0.724 4.684 3.960 -0.001 0.000 0.277 160 G HA3 0.724 4.684 3.960 -0.001 0.000 0.277 160 G C -0.999 173.953 174.900 0.086 0.000 1.223 160 G CA 0.385 45.507 45.100 0.038 0.000 0.887 160 G HN 0.985 nan 8.290 nan 0.000 0.485 161 T N -1.807 112.822 114.554 0.125 0.000 2.896 161 T HA 0.696 5.045 4.350 -0.001 0.000 0.297 161 T C -0.357 174.449 174.700 0.177 0.000 1.108 161 T CA -0.647 61.534 62.100 0.134 0.000 1.004 161 T CB 1.664 70.585 68.868 0.088 0.000 1.159 161 T HN 0.591 nan 8.240 nan 0.000 0.499 162 I N 2.763 123.437 120.570 0.174 0.000 2.533 162 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 162 I C 1.668 177.834 176.117 0.083 0.000 1.109 162 I CA -0.210 61.182 61.300 0.153 0.000 1.412 162 I CB 1.238 39.330 38.000 0.152 0.000 1.396 162 I HN 1.043 nan 8.210 nan 0.000 0.543 163 T N 1.816 116.403 114.554 0.055 0.000 2.971 163 T HA 0.582 4.931 4.350 -0.001 0.000 0.252 163 T C 0.327 175.026 174.700 -0.002 0.000 1.022 163 T CA 0.077 62.195 62.100 0.030 0.000 0.980 163 T CB 0.564 69.456 68.868 0.039 0.000 1.044 163 T HN 0.698 nan 8.240 nan 0.000 0.501 164 A N 0.343 123.144 122.820 -0.032 0.000 2.590 164 A HA 0.677 4.996 4.320 -0.001 0.000 0.294 164 A C -1.684 175.835 177.584 -0.108 0.000 1.046 164 A CA -1.101 50.902 52.037 -0.057 0.000 0.684 164 A CB 1.227 20.193 19.000 -0.057 0.000 1.279 164 A HN 0.194 nan 8.150 nan 0.000 0.415 165 K N 0.735 121.072 120.400 -0.106 0.000 2.395 165 K HA 0.576 4.896 4.320 -0.001 0.000 0.247 165 K C -0.160 176.366 176.600 -0.123 0.000 0.973 165 K CA -0.993 55.207 56.287 -0.144 0.000 0.828 165 K CB 1.426 33.861 32.500 -0.110 0.000 1.272 165 K HN 0.794 nan 8.250 nan 0.000 0.439 166 N N 0.604 119.219 118.700 -0.141 0.000 2.758 166 N HA -0.147 4.592 4.740 -0.001 0.000 0.248 166 N C -1.056 174.391 175.510 -0.106 0.000 1.076 166 N CA 0.250 53.232 53.050 -0.112 0.000 0.696 166 N CB -0.624 37.814 38.487 -0.082 0.000 0.979 166 N HN 0.243 nan 8.380 nan 0.000 0.550 167 V N 0.925 120.762 119.914 -0.128 0.000 2.732 167 V HA 0.271 4.390 4.120 -0.001 0.000 0.297 167 V C 1.044 177.065 176.094 -0.122 0.000 1.060 167 V CA 0.030 62.261 62.300 -0.116 0.000 1.038 167 V CB 1.757 33.505 31.823 -0.124 0.000 1.003 167 V HN 0.185 nan 8.190 nan 0.000 0.481 168 T N 3.937 118.421 114.554 -0.116 0.000 2.767 168 T HA 0.631 4.980 4.350 -0.001 0.000 0.284 168 T C 0.056 174.646 174.700 -0.184 0.000 0.973 168 T CA -0.194 61.821 62.100 -0.142 0.000 0.996 168 T CB 1.349 70.147 68.868 -0.118 0.000 0.927 168 T HN 0.939 nan 8.240 nan 0.000 0.456 169 A N 3.744 126.387 122.820 -0.295 0.000 2.305 169 A HA 0.626 4.946 4.320 -0.001 0.000 0.322 169 A C 0.053 177.339 177.584 -0.496 0.000 1.187 169 A CA -0.846 50.919 52.037 -0.454 0.000 0.825 169 A CB 0.395 18.889 19.000 -0.844 0.000 1.164 169 A HN 0.732 nan 8.150 nan 0.000 0.498 170 N N 2.161 120.674 118.700 -0.312 0.000 2.816 170 N HA 0.302 5.041 4.740 -0.001 0.000 0.236 170 N C -1.235 174.250 175.510 -0.041 0.000 1.076 170 N CA 0.049 52.994 53.050 -0.175 0.000 0.902 170 N CB 0.514 38.952 38.487 -0.082 0.000 1.149 170 N HN 0.565 nan 8.380 nan 0.000 0.506 174 E N 0.315 120.591 120.200 0.127 0.000 2.208 174 E HA 0.405 4.755 4.350 -0.001 0.000 0.193 174 E C 1.019 177.603 176.600 -0.026 0.000 0.988 174 E CA 1.280 57.719 56.400 0.065 0.000 0.828 174 E CB 0.209 29.963 29.700 0.091 0.000 0.763 174 E HN 1.193 nan 8.360 nan 0.000 0.478 175 G N -0.879 107.903 108.800 -0.030 0.000 2.361 175 G HA2 0.387 4.347 3.960 -0.001 0.000 0.305 175 G HA3 0.387 4.347 3.960 -0.001 0.000 0.305 175 G C -1.363 173.465 174.900 -0.120 0.000 1.367 175 G CA -0.662 44.385 45.100 -0.090 0.000 0.951 175 G HN 0.243 nan 8.290 nan 0.000 0.615 176 A N -0.922 121.815 122.820 -0.138 0.000 2.322 176 A HA 0.784 5.104 4.320 -0.001 0.000 0.269 176 A C 0.004 177.468 177.584 -0.201 0.000 1.094 176 A CA -0.315 51.615 52.037 -0.179 0.000 0.807 176 A CB 1.249 20.169 19.000 -0.134 0.000 1.047 176 A HN 1.718 nan 8.150 nan 0.000 0.487 177 V N 3.192 122.959 119.914 -0.245 0.000 2.483 177 V HA 0.412 4.531 4.120 -0.001 0.000 0.297 177 V C 0.113 176.119 176.094 -0.147 0.000 1.027 177 V CA -0.548 61.660 62.300 -0.153 0.000 0.855 177 V CB 1.464 33.242 31.823 -0.075 0.000 0.995 177 V HN 1.006 nan 8.190 nan 0.000 0.424 178 R N 2.392 122.836 120.500 -0.093 0.000 2.674 178 R HA 0.663 5.002 4.340 -0.001 0.000 0.266 178 R C 1.032 177.288 176.300 -0.073 0.000 1.016 178 R CA -0.106 55.941 56.100 -0.088 0.000 1.062 178 R CB 1.447 31.704 30.300 -0.072 0.000 1.142 178 R HN 1.043 nan 8.270 nan 0.000 0.517 179 G N 0.961 109.710 108.800 -0.086 0.000 2.160 179 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 179 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 179 G C 0.014 174.839 174.900 -0.125 0.000 1.008 179 G CA -0.072 44.975 45.100 -0.089 0.000 0.724 179 G HN 0.326 nan 8.290 nan 0.000 0.514 180 L N 0.517 121.649 121.223 -0.153 0.000 2.418 180 L HA 0.517 4.856 4.340 -0.001 0.000 0.265 180 L C 0.926 177.579 176.870 -0.363 0.000 1.143 180 L CA -0.320 54.380 54.840 -0.234 0.000 0.809 180 L CB 0.988 42.942 42.059 -0.175 0.000 1.124 180 L HN 0.128 nan 8.230 nan 0.000 0.456 181 T N 1.363 115.512 114.554 -0.676 0.000 2.902 181 T HA 0.299 4.648 4.350 -0.001 0.000 0.283 181 T C -0.454 173.774 174.700 -0.787 0.000 1.009 181 T CA -0.489 61.133 62.100 -0.797 0.000 1.051 181 T CB 1.726 69.844 68.868 -1.250 0.000 0.999 181 T HN 0.496 nan 8.240 nan 0.000 0.474 182 Q N 0.703 120.248 119.800 -0.426 0.000 2.309 182 Q HA 0.660 4.999 4.340 -0.001 0.000 0.264 182 Q C -0.675 175.285 176.000 -0.067 0.000 1.008 182 Q CA -0.768 54.908 55.803 -0.212 0.000 0.853 182 Q CB 1.523 30.199 28.738 -0.105 0.000 1.314 182 Q HN 0.886 nan 8.270 nan 0.000 0.448 183 G N 1.408 110.261 108.800 0.089 0.000 2.680 183 G HA2 0.305 4.264 3.960 -0.001 0.000 0.290 183 G HA3 0.305 4.264 3.960 -0.001 0.000 0.290 183 G C -0.630 174.438 174.900 0.279 0.000 1.355 183 G CA -0.799 44.469 45.100 0.279 0.000 0.903 183 G HN 0.779 nan 8.290 nan 0.000 0.474 184 N N -0.843 117.999 118.700 0.236 0.000 2.234 184 N HA 0.395 5.135 4.740 -0.001 0.000 0.227 184 N C 0.644 176.237 175.510 0.138 0.000 1.151 184 N CA 0.179 53.328 53.050 0.164 0.000 0.865 184 N CB 0.707 39.256 38.487 0.103 0.000 1.066 184 N HN 0.631 nan 8.380 nan 0.000 0.515 190 A N 0.357 123.189 122.820 0.019 0.000 2.601 190 A HA 1.015 5.334 4.320 -0.001 0.000 0.291 190 A C -0.446 177.156 177.584 0.030 0.000 1.075 190 A CA 0.216 52.264 52.037 0.019 0.000 0.671 190 A CB 0.923 19.977 19.000 0.090 0.000 1.277 190 A HN 2.882 nan 8.150 nan 0.000 0.417 191 G N -0.282 108.530 108.800 0.019 0.000 2.680 191 G HA2 0.605 4.564 3.960 -0.001 0.000 0.290 191 G HA3 0.605 4.564 3.960 -0.001 0.000 0.290 191 G C -0.981 173.926 174.900 0.012 0.000 1.355 191 G CA -0.952 44.155 45.100 0.012 0.000 0.903 191 G HN 0.763 nan 8.290 nan 0.000 0.474 192 R N -0.390 120.111 120.500 0.002 0.000 2.449 192 R HA 0.411 4.751 4.340 -0.001 0.000 0.296 192 R C 1.226 177.516 176.300 -0.016 0.000 1.047 192 R CA 1.565 57.662 56.100 -0.006 0.000 1.018 192 R CB 0.668 30.958 30.300 -0.016 0.000 0.962 192 R HN 1.216 nan 8.270 nan 0.000 0.428 193 G N 2.484 111.273 108.800 -0.018 0.000 2.316 193 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.203 193 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.203 193 G C 0.481 175.355 174.900 -0.043 0.000 0.999 193 G CA -0.121 44.951 45.100 -0.047 0.000 0.649 193 G HN 0.593 nan 8.290 nan 0.000 0.489 194 D N 1.362 121.757 120.400 -0.009 0.000 2.347 194 D HA 0.194 4.833 4.640 -0.001 0.000 0.213 194 D C 1.376 177.702 176.300 0.043 0.000 0.985 194 D CA 0.734 54.734 54.000 0.001 0.000 0.879 194 D CB 0.093 40.898 40.800 0.007 0.000 0.919 194 D HN 0.358 nan 8.370 nan 0.000 0.526 195 S N -0.614 115.125 115.700 0.064 0.000 2.558 195 S HA 0.282 4.751 4.470 -0.001 0.000 0.293 195 S C 1.588 176.213 174.600 0.042 0.000 1.292 195 S CA 0.777 59.035 58.200 0.096 0.000 1.063 195 S CB 0.960 64.217 63.200 0.095 0.000 0.831 195 S HN 0.467 nan 8.310 nan 0.000 0.499 196 G N 2.146 111.004 108.800 0.096 0.000 2.253 196 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.251 196 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.251 196 G C 0.434 175.406 174.900 0.120 0.000 0.998 196 G CA -0.062 45.115 45.100 0.129 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.524 197 G N 0.471 109.319 108.800 0.081 0.000 2.569 197 G HA2 0.524 4.484 3.960 -0.001 0.000 0.249 197 G HA3 0.524 4.484 3.960 -0.001 0.000 0.249 197 G C 0.550 175.435 174.900 -0.025 0.000 1.216 197 G CA 0.795 45.880 45.100 -0.025 0.000 0.845 197 G HN 1.158 nan 8.290 nan 0.000 0.568 198 S N -0.346 115.203 115.700 -0.251 0.000 2.549 198 S HA 0.121 4.590 4.470 -0.001 0.000 0.286 198 S C -0.991 173.577 174.600 -0.053 0.000 1.314 198 S CA 0.141 58.145 58.200 -0.328 0.000 1.062 198 S CB 0.561 63.414 63.200 -0.579 0.000 0.865 198 S HN 0.478 nan 8.310 nan 0.000 0.498 199 W N 2.264 123.533 121.300 -0.051 0.000 2.532 199 W HA 0.764 5.423 4.660 -0.001 0.000 0.321 199 W C 0.167 176.672 176.519 -0.025 0.000 1.037 199 W CA -0.470 56.748 57.345 -0.212 0.000 1.220 199 W CB 0.880 29.908 29.460 -0.719 0.000 1.361 199 W HN 0.619 nan 8.180 nan 0.000 0.468 200 I N 1.050 121.713 120.570 0.155 0.000 3.747 200 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 200 I C 0.962 177.141 176.117 0.103 0.000 1.173 200 I CA -0.413 60.990 61.300 0.172 0.000 1.233 200 I CB 0.990 39.149 38.000 0.266 0.000 1.254 200 I HN 0.265 nan 8.210 nan 0.000 0.419 201 S N 1.051 116.804 115.700 0.089 0.000 2.483 201 S HA 0.438 4.907 4.470 -0.001 0.000 0.221 201 S C 0.865 175.506 174.600 0.069 0.000 1.030 201 S CA 0.218 58.476 58.200 0.097 0.000 0.925 201 S CB -0.101 63.150 63.200 0.085 0.000 0.795 201 S HN 0.691 nan 8.310 nan 0.000 0.511 208 Q N 1.394 121.210 119.800 0.027 0.000 2.349 208 Q HA 0.608 4.947 4.340 -0.001 0.000 0.254 208 Q C 0.317 176.307 176.000 -0.016 0.000 0.980 208 Q CA -0.226 55.573 55.803 -0.007 0.000 0.924 208 Q CB 1.620 30.362 28.738 0.006 0.000 1.209 208 Q HN 0.403 nan 8.270 nan 0.000 0.445 209 A N 3.423 126.166 122.820 -0.128 0.000 2.522 209 A HA 0.052 4.371 4.320 -0.001 0.000 0.256 209 A C 0.844 178.340 177.584 -0.146 0.000 1.086 209 A CA 0.059 51.923 52.037 -0.288 0.000 0.763 209 A CB 0.311 18.783 19.000 -0.880 0.000 1.024 209 A HN 0.598 nan 8.150 nan 0.000 0.502 210 Q N 1.688 121.488 119.800 0.001 0.000 2.387 210 Q HA 0.308 4.647 4.340 -0.001 0.000 0.212 210 Q C 0.968 177.040 176.000 0.120 0.000 0.925 210 Q CA 1.244 57.072 55.803 0.040 0.000 0.901 210 Q CB 0.543 29.241 28.738 -0.067 0.000 1.020 210 Q HN 1.125 nan 8.270 nan 0.000 0.545 211 G N -0.077 108.813 108.800 0.150 0.000 2.323 211 G HA2 0.360 4.319 3.960 -0.001 0.000 0.291 211 G HA3 0.360 4.319 3.960 -0.001 0.000 0.291 211 G C -1.655 173.484 174.900 0.399 0.000 1.278 211 G CA -0.205 45.086 45.100 0.318 0.000 0.860 211 G HN 0.142 nan 8.290 nan 0.000 0.504 212 V N -2.634 117.509 119.914 0.382 0.000 2.604 212 V HA 0.810 4.929 4.120 -0.001 0.000 0.305 212 V C 0.361 176.686 176.094 0.384 0.000 1.043 212 V CA -0.921 61.603 62.300 0.373 0.000 0.888 212 V CB 1.493 33.501 31.823 0.309 0.000 0.995 212 V HN 1.151 nan 8.190 nan 0.000 0.429 213 M N 4.108 124.000 119.600 0.487 0.000 2.338 213 M HA 0.166 4.645 4.480 -0.001 0.000 0.360 213 M C 1.085 177.601 176.300 0.361 0.000 1.547 213 M CA 1.339 56.946 55.300 0.512 0.000 1.001 213 M CB 0.751 33.628 32.600 0.462 0.000 2.008 213 M HN 1.099 nan 8.290 nan 0.000 0.464 214 S N 2.745 118.661 115.700 0.360 0.000 2.541 214 S HA 0.685 5.154 4.470 -0.001 0.000 0.219 214 S C 0.506 175.307 174.600 0.334 0.000 1.025 214 S CA 0.426 58.858 58.200 0.387 0.000 0.917 214 S CB 0.005 63.433 63.200 0.380 0.000 0.859 214 S HN 0.981 nan 8.310 nan 0.000 0.584 215 G N -1.486 107.501 108.800 0.312 0.000 2.490 215 G HA2 0.549 4.508 3.960 -0.001 0.000 0.308 215 G HA3 0.549 4.508 3.960 -0.001 0.000 0.308 215 G C -0.486 174.558 174.900 0.240 0.000 1.286 215 G CA 0.007 45.236 45.100 0.216 0.000 0.825 215 G HN 1.110 nan 8.290 nan 0.000 0.479 216 G N -1.002 107.916 108.800 0.197 0.000 2.342 216 G HA2 0.491 4.450 3.960 -0.001 0.000 0.297 216 G HA3 0.491 4.450 3.960 -0.001 0.000 0.297 216 G C -1.190 173.785 174.900 0.125 0.000 1.313 216 G CA -0.010 45.190 45.100 0.167 0.000 0.830 216 G HN 1.396 nan 8.290 nan 0.000 0.506 217 N N 0.604 119.365 118.700 0.100 0.000 3.050 217 N HA 0.240 4.979 4.740 -0.001 0.000 0.289 217 N C 0.340 175.886 175.510 0.060 0.000 1.209 217 N CA -0.144 52.951 53.050 0.074 0.000 1.154 217 N CB 1.054 39.578 38.487 0.062 0.000 1.444 217 N HN 0.623 nan 8.380 nan 0.000 0.529 218 V N 1.956 121.903 119.914 0.055 0.000 3.319 218 V HA 0.075 4.195 4.120 -0.001 0.000 0.303 218 V C 1.182 177.294 176.094 0.029 0.000 1.094 218 V CA -0.253 62.071 62.300 0.039 0.000 1.106 218 V CB 0.129 31.971 31.823 0.031 0.000 1.099 218 V HN 0.786 nan 8.190 nan 0.000 0.476 219 N N 1.692 120.399 118.700 0.011 0.000 2.220 219 N HA -0.120 4.619 4.740 -0.001 0.000 0.224 219 N C 0.970 176.494 175.510 0.024 0.000 1.198 219 N CA 1.608 54.668 53.050 0.017 0.000 0.866 219 N CB -0.959 37.533 38.487 0.008 0.000 0.882 219 N HN 1.014 nan 8.380 nan 0.000 0.359 220 c N -4.563 114.047 118.600 0.016 0.000 5.851 220 c HA -0.047 4.522 4.570 -0.001 0.000 0.284 220 c C 1.378 175.474 174.090 0.010 0.000 2.047 220 c CA 0.451 56.786 56.329 0.009 0.000 1.805 220 c CB -2.272 40.237 42.510 -0.001 0.000 2.836 220 c HN 1.017 nan 8.230 nan 0.000 0.468 221 G N 0.500 109.307 108.800 0.011 0.000 3.709 221 G HA2 0.457 4.417 3.960 -0.001 0.000 0.272 221 G HA3 0.457 4.417 3.960 -0.001 0.000 0.272 221 G C 0.855 175.763 174.900 0.013 0.000 1.259 221 G CA 1.294 46.400 45.100 0.010 0.000 1.512 221 G HN 1.740 nan 8.290 nan 0.000 0.625 222 S N -0.498 115.221 115.700 0.031 0.000 2.408 222 S HA -0.449 4.020 4.470 -0.001 0.000 0.255 222 S C 1.433 176.050 174.600 0.029 0.000 1.360 222 S CA 2.325 60.542 58.200 0.029 0.000 1.631 222 S CB -0.955 62.258 63.200 0.022 0.000 2.214 222 S HN 0.565 nan 8.310 nan 0.000 0.732 223 Q N 0.519 120.338 119.800 0.031 0.000 2.247 223 Q HA 0.279 4.619 4.340 -0.001 0.000 0.211 223 Q C 0.418 176.441 176.000 0.039 0.000 0.861 223 Q CA -0.227 55.594 55.803 0.030 0.000 0.949 223 Q CB 0.496 29.250 28.738 0.026 0.000 1.115 223 Q HN 0.609 nan 8.270 nan 0.000 0.507 224 R N 0.477 121.007 120.500 0.049 0.000 2.459 224 R HA 0.380 4.719 4.340 -0.001 0.000 0.281 224 R C -0.292 176.053 176.300 0.075 0.000 1.050 224 R CA -0.079 56.060 56.100 0.065 0.000 1.055 224 R CB 1.380 31.726 30.300 0.076 0.000 1.045 224 R HN -0.156 nan 8.270 nan 0.000 0.495 225 S N 1.099 116.851 115.700 0.086 0.000 2.652 225 S HA 0.273 4.743 4.470 -0.001 0.000 0.252 225 S C -1.287 173.389 174.600 0.126 0.000 1.219 225 S CA -0.561 57.690 58.200 0.086 0.000 1.151 225 S CB 0.810 64.044 63.200 0.056 0.000 1.080 225 S HN 0.514 nan 8.310 nan 0.000 0.481 226 S N 4.958 120.768 115.700 0.183 0.000 2.449 226 S HA 0.645 5.115 4.470 -0.001 0.000 0.310 226 S C -0.729 173.995 174.600 0.208 0.000 1.096 226 S CA -0.625 57.742 58.200 0.279 0.000 1.095 226 S CB 0.892 64.355 63.200 0.437 0.000 1.007 226 S HN 0.712 nan 8.310 nan 0.000 0.474 227 L N 4.212 125.532 121.223 0.161 0.000 2.346 227 L HA 0.743 5.083 4.340 -0.001 0.000 0.276 227 L C -0.783 176.098 176.870 0.018 0.000 1.006 227 L CA -0.940 53.889 54.840 -0.019 0.000 0.817 227 L CB 1.121 43.189 42.059 0.015 0.000 1.272 227 L HN 0.692 nan 8.230 nan 0.000 0.421 228 F N -0.698 119.037 119.950 -0.359 0.000 2.577 228 F HA 0.717 5.243 4.527 -0.001 0.000 0.318 228 F C -0.317 175.383 175.800 -0.166 0.000 1.065 228 F CA -1.260 56.534 58.000 -0.344 0.000 0.929 228 F CB 1.355 39.799 39.000 -0.926 0.000 1.237 228 F HN 0.363 nan 8.300 nan 0.000 0.468 229 E N 2.057 122.375 120.200 0.197 0.000 2.229 229 E HA 0.295 4.645 4.350 -0.001 0.000 0.283 229 E C -0.597 176.158 176.600 0.258 0.000 1.030 229 E CA -0.352 56.145 56.400 0.160 0.000 0.836 229 E CB 0.674 30.503 29.700 0.214 0.000 1.068 229 E HN 0.632 nan 8.360 nan 0.000 0.401 230 R N 3.676 124.264 120.500 0.147 0.000 2.585 230 R HA -0.008 4.332 4.340 -0.001 0.000 0.275 230 R C 0.930 177.335 176.300 0.175 0.000 1.018 230 R CA -0.260 55.950 56.100 0.183 0.000 1.072 230 R CB 0.347 30.687 30.300 0.066 0.000 0.953 230 R HN 0.621 nan 8.270 nan 0.000 0.419 231 L N 3.564 124.891 121.223 0.172 0.000 2.109 231 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 231 L C 1.901 178.811 176.870 0.067 0.000 1.086 231 L CA 1.762 56.677 54.840 0.126 0.000 0.760 231 L CB -0.342 41.746 42.059 0.048 0.000 0.910 231 L HN 0.622 nan 8.230 nan 0.000 0.437 232 Q N 0.102 119.925 119.800 0.038 0.000 2.077 232 Q HA -0.169 4.170 4.340 -0.001 0.000 0.206 232 Q C -0.465 175.536 176.000 0.002 0.000 0.989 232 Q CA 2.480 58.288 55.803 0.009 0.000 0.853 232 Q CB -1.211 27.529 28.738 0.003 0.000 0.907 232 Q HN 0.485 nan 8.270 nan 0.000 0.418 233 P HA -0.175 nan 4.420 nan 0.000 0.218 233 P C 1.091 178.369 177.300 -0.036 0.000 1.148 233 P CA 1.326 64.415 63.100 -0.019 0.000 0.822 233 P CB -0.109 31.585 31.700 -0.010 0.000 0.784 234 I N -0.657 119.929 120.570 0.027 0.000 2.202 234 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 234 I C 2.724 178.870 176.117 0.049 0.000 1.091 234 I CA 1.140 62.487 61.300 0.079 0.000 1.368 234 I CB -0.754 37.373 38.000 0.211 0.000 1.058 234 I HN -0.154 nan 8.210 nan 0.000 0.410 235 L N 0.620 121.861 121.223 0.030 0.000 2.046 235 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 235 L C 2.824 179.666 176.870 -0.048 0.000 1.077 235 L CA 1.934 56.769 54.840 -0.008 0.000 0.747 235 L CB -0.716 41.330 42.059 -0.022 0.000 0.896 235 L HN 0.386 nan 8.230 nan 0.000 0.432 236 S N -1.357 114.306 115.700 -0.062 0.000 2.414 236 S HA -0.205 4.265 4.470 -0.001 0.000 0.227 236 S C 1.910 176.437 174.600 -0.121 0.000 1.022 236 S CA 0.611 58.766 58.200 -0.075 0.000 0.958 236 S CB -0.247 62.917 63.200 -0.060 0.000 0.797 236 S HN 0.418 nan 8.310 nan 0.000 0.493 237 Q N -0.193 119.483 119.800 -0.208 0.000 2.084 237 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 237 Q C 0.740 176.490 176.000 -0.417 0.000 0.978 237 Q CA 1.469 57.046 55.803 -0.377 0.000 0.844 237 Q CB -0.114 28.247 28.738 -0.629 0.000 0.898 237 Q HN 0.776 nan 8.270 nan 0.000 0.426 238 Y N -1.277 118.991 120.300 -0.053 0.000 2.485 238 Y HA 0.322 4.872 4.550 -0.000 0.000 0.260 238 Y C 1.030 176.814 175.900 -0.194 0.000 1.173 238 Y CA 0.154 58.185 58.100 -0.116 0.000 1.252 238 Y CB 0.724 39.036 38.460 -0.246 0.000 1.123 238 Y HN 0.194 nan 8.280 nan 0.000 0.524 239 G N 1.346 110.118 108.800 -0.046 0.000 2.295 239 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 239 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 239 G C -0.229 174.595 174.900 -0.127 0.000 1.055 239 G CA 0.141 45.198 45.100 -0.071 0.000 0.922 239 G HN 0.307 nan 8.290 nan 0.000 0.503 240 L N -0.260 120.873 121.223 -0.149 0.000 2.375 240 L HA 0.746 5.086 4.340 -0.001 0.000 0.268 240 L C 0.519 177.326 176.870 -0.106 0.000 1.058 240 L CA -0.823 53.902 54.840 -0.191 0.000 0.803 240 L CB 1.958 43.882 42.059 -0.226 0.000 1.212 240 L HN 0.143 nan 8.230 nan 0.000 0.451 241 S N 1.667 117.314 115.700 -0.089 0.000 2.500 241 S HA 0.492 4.961 4.470 -0.001 0.000 0.301 241 S C -0.704 173.875 174.600 -0.036 0.000 1.092 241 S CA -0.562 57.605 58.200 -0.054 0.000 1.030 241 S CB 1.930 65.104 63.200 -0.044 0.000 1.031 241 S HN 0.332 nan 8.310 nan 0.000 0.483 242 L N 3.693 124.896 121.223 -0.034 0.000 2.416 242 L HA 0.357 4.696 4.340 -0.001 0.000 0.272 242 L C -0.566 176.303 176.870 -0.001 0.000 1.161 242 L CA 0.178 55.005 54.840 -0.022 0.000 0.845 242 L CB 0.608 42.622 42.059 -0.075 0.000 1.119 242 L HN 0.464 nan 8.230 nan 0.000 0.464 243 V N 4.624 124.558 119.914 0.033 0.000 2.455 243 V HA 0.399 4.518 4.120 -0.001 0.000 0.273 243 V C 0.502 176.615 176.094 0.033 0.000 1.045 243 V CA -0.024 62.298 62.300 0.036 0.000 0.976 243 V CB 0.693 32.551 31.823 0.059 0.000 0.993 243 V HN 0.994 nan 8.190 nan 0.000 0.475 244 T N 2.171 116.735 114.554 0.017 0.000 2.926 244 T HA 0.937 5.286 4.350 -0.001 0.000 0.289 244 T C -0.058 174.651 174.700 0.016 0.000 1.054 244 T CA -0.268 61.840 62.100 0.013 0.000 1.015 244 T CB 2.277 71.143 68.868 -0.003 0.000 1.167 244 T HN 0.939 nan 8.240 nan 0.000 0.526 245 G N 0.000 108.809 108.800 0.016 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.108 45.100 0.013 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925