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 1gbh_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 GLNVNcGSQR 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 0.000 175.493 175.510 -0.028 0.000 1.280 15 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 15 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 16 I N 2.242 122.799 120.570 -0.021 0.000 2.297 16 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 16 I C -0.088 175.998 176.117 -0.051 0.000 1.033 16 I CA -0.601 60.666 61.300 -0.055 0.000 1.253 16 I CB 0.569 38.571 38.000 0.002 0.000 1.396 16 I HN 0.169 nan 8.210 nan 0.000 0.476 17 V N 5.034 124.893 119.914 -0.091 0.000 2.656 17 V HA 0.592 4.711 4.120 -0.001 0.000 0.307 17 V C 0.719 176.734 176.094 -0.132 0.000 1.051 17 V CA -0.868 61.388 62.300 -0.075 0.000 0.893 17 V CB 2.151 33.937 31.823 -0.061 0.000 0.999 17 V HN 0.874 nan 8.190 nan 0.000 0.426 18 G N 2.317 111.037 108.800 -0.134 0.000 2.414 18 G HA2 0.505 4.464 3.960 -0.001 0.000 0.236 18 G HA3 0.505 4.464 3.960 -0.001 0.000 0.236 18 G C 0.440 175.230 174.900 -0.184 0.000 1.293 18 G CA 0.904 45.859 45.100 -0.242 0.000 0.869 18 G HN 1.729 nan 8.290 nan 0.000 0.556 32 E N 2.722 122.895 120.200 -0.044 0.000 2.373 32 E HA 0.424 4.774 4.350 -0.001 0.000 0.267 32 E C -1.814 174.807 176.600 0.034 0.000 1.032 32 E CA -0.269 56.104 56.400 -0.045 0.000 0.889 32 E CB 0.965 30.629 29.700 -0.060 0.000 0.984 32 E HN 0.560 nan 8.360 nan 0.000 0.425 33 Y N 0.315 120.566 120.300 -0.082 0.000 2.571 33 Y HA 0.508 5.056 4.550 -0.002 0.000 0.341 33 Y C -1.116 174.775 175.900 -0.014 0.000 1.076 33 Y CA -1.101 56.972 58.100 -0.045 0.000 1.029 33 Y CB 0.907 39.346 38.460 -0.035 0.000 1.308 33 Y HN 0.400 nan 8.280 nan 0.000 0.461 34 S N 2.047 117.762 115.700 0.026 0.000 2.638 34 S HA 0.825 5.294 4.470 -0.001 0.000 0.298 34 S C -1.127 173.512 174.600 0.066 0.000 1.111 34 S CA -0.681 57.485 58.200 -0.056 0.000 1.027 34 S CB 1.705 64.895 63.200 -0.017 0.000 1.064 34 S HN 0.559 nan 8.310 nan 0.000 0.525 35 I N 2.452 123.022 120.570 -0.001 0.000 2.410 35 I HA 0.457 4.626 4.170 -0.001 0.000 0.286 35 I C -0.119 176.008 176.117 0.017 0.000 1.009 35 I CA -0.017 61.313 61.300 0.049 0.000 1.111 35 I CB 0.573 38.590 38.000 0.027 0.000 1.262 35 I HN 0.731 nan 8.210 nan 0.000 0.443 39 A N -0.500 122.309 122.820 -0.019 0.000 1.730 39 A HA 0.479 4.798 4.320 -0.001 0.000 0.160 39 A C 0.438 177.997 177.584 -0.042 0.000 1.746 39 A CA 0.353 52.375 52.037 -0.025 0.000 1.283 39 A CB -0.089 18.900 19.000 -0.018 0.000 0.995 39 A HN 0.027 nan 8.150 nan 0.000 0.764 40 S N 0.155 115.823 115.700 -0.053 0.000 2.614 40 S HA 0.632 5.101 4.470 -0.001 0.000 0.265 40 S C -0.417 174.102 174.600 -0.135 0.000 1.303 40 S CA -0.060 58.092 58.200 -0.081 0.000 1.000 40 S CB 0.627 63.780 63.200 -0.077 0.000 0.935 40 S HN 0.375 nan 8.310 nan 0.000 0.551 41 L N 0.681 121.804 121.223 -0.167 0.000 2.342 41 L HA 0.664 5.003 4.340 -0.001 0.000 0.271 41 L C -0.525 176.145 176.870 -0.333 0.000 1.008 41 L CA -0.577 54.111 54.840 -0.252 0.000 0.818 41 L CB 1.700 43.657 42.059 -0.171 0.000 1.296 41 L HN 0.669 nan 8.230 nan 0.000 0.427 42 c N -0.303 117.955 118.600 -0.569 0.000 3.335 42 c HA 0.712 5.281 4.570 -0.001 0.000 0.356 42 c C 0.440 174.270 174.090 -0.433 0.000 1.570 42 c CA -0.242 55.788 56.329 -0.499 0.000 1.271 42 c CB 2.268 44.445 42.510 -0.555 0.000 1.873 42 c HN 0.962 nan 8.230 nan 0.000 0.439 43 S N -0.739 114.889 115.700 -0.120 0.000 4.302 43 S HA 0.781 5.251 4.470 -0.001 0.000 0.218 43 S C 0.687 175.381 174.600 0.157 0.000 1.068 43 S CA 0.433 58.637 58.200 0.006 0.000 1.744 43 S CB 0.692 63.864 63.200 -0.047 0.000 0.931 43 S HN 1.068 nan 8.310 nan 0.000 0.734 44 G N -0.320 108.397 108.800 -0.137 0.000 2.579 44 G HA2 0.520 4.479 3.960 -0.001 0.000 0.160 44 G HA3 0.520 4.479 3.960 -0.001 0.000 0.160 44 G C -1.116 173.354 174.900 -0.716 0.000 1.386 44 G CA -0.067 44.836 45.100 -0.328 0.000 0.713 44 G HN 0.382 nan 8.290 nan 0.000 0.688 45 F N 1.184 121.218 119.950 0.140 0.000 2.608 45 F HA 0.589 5.116 4.527 -0.001 0.000 0.309 45 F C 0.040 175.929 175.800 0.148 0.000 1.103 45 F CA -0.901 57.166 58.000 0.111 0.000 0.954 45 F CB 2.304 41.365 39.000 0.102 0.000 1.267 45 F HN -0.005 nan 8.300 nan 0.000 0.444 46 S N 2.076 117.942 115.700 0.278 0.000 2.537 46 S HA 0.554 5.023 4.470 -0.001 0.000 0.286 46 S C -0.241 174.478 174.600 0.200 0.000 1.299 46 S CA -0.493 57.841 58.200 0.223 0.000 1.067 46 S CB 0.642 63.931 63.200 0.149 0.000 0.864 46 S HN 0.608 nan 8.310 nan 0.000 0.494 47 V N -0.556 119.456 119.914 0.164 0.000 3.206 47 V HA 0.841 4.961 4.120 -0.001 0.000 0.305 47 V C 0.708 176.831 176.094 0.048 0.000 1.257 47 V CA -0.715 61.637 62.300 0.086 0.000 1.057 47 V CB 1.046 32.901 31.823 0.053 0.000 1.075 47 V HN 0.771 nan 8.190 nan 0.000 0.443 48 A N 0.356 123.187 122.820 0.018 0.000 2.298 48 A HA 0.068 4.387 4.320 -0.001 0.000 0.215 48 A C 1.026 178.634 177.584 0.041 0.000 1.193 48 A CA 1.734 53.787 52.037 0.026 0.000 0.697 48 A CB -1.265 17.750 19.000 0.025 0.000 0.774 48 A HN 1.066 nan 8.150 nan 0.000 0.492 49 T N 1.147 115.735 114.554 0.057 0.000 2.806 49 T HA 0.398 4.747 4.350 -0.001 0.000 0.290 49 T C -0.060 174.704 174.700 0.107 0.000 0.966 49 T CA -0.418 61.741 62.100 0.099 0.000 1.060 49 T CB 1.225 70.195 68.868 0.170 0.000 0.927 49 T HN 0.366 nan 8.240 nan 0.000 0.485 50 K N 1.523 121.992 120.400 0.115 0.000 2.143 50 K HA 0.695 5.014 4.320 -0.001 0.000 0.272 50 K C 0.348 177.062 176.600 0.189 0.000 1.001 50 K CA -0.776 55.584 56.287 0.121 0.000 0.915 50 K CB 1.483 34.040 32.500 0.094 0.000 1.047 50 K HN 0.776 nan 8.250 nan 0.000 0.458 51 G N 1.399 110.328 108.800 0.215 0.000 2.600 51 G HA2 0.604 4.563 3.960 -0.001 0.000 0.293 51 G HA3 0.604 4.563 3.960 -0.001 0.000 0.293 51 G C -1.822 173.241 174.900 0.272 0.000 1.408 51 G CA -0.899 44.354 45.100 0.254 0.000 0.782 51 G HN 0.489 nan 8.290 nan 0.000 0.482 52 F N -0.368 119.670 119.950 0.147 0.000 2.576 52 F HA 0.768 5.294 4.527 -0.002 0.000 0.313 52 F C -0.104 175.787 175.800 0.151 0.000 1.078 52 F CA -1.694 56.369 58.000 0.104 0.000 0.921 52 F CB 1.517 40.507 39.000 -0.016 0.000 1.232 52 F HN 0.556 nan 8.300 nan 0.000 0.459 53 V N 0.215 120.369 119.914 0.401 0.000 2.649 53 V HA 0.815 4.935 4.120 -0.001 0.000 0.292 53 V C -0.163 176.160 176.094 0.381 0.000 1.055 53 V CA 0.203 62.712 62.300 0.350 0.000 1.023 53 V CB 0.714 32.755 31.823 0.363 0.000 0.992 53 V HN 1.175 nan 8.190 nan 0.000 0.480 54 T N 2.161 116.892 114.554 0.295 0.000 2.647 54 T HA 0.733 5.083 4.350 -0.001 0.000 0.295 54 T C -0.421 174.398 174.700 0.199 0.000 1.126 54 T CA 0.019 62.289 62.100 0.283 0.000 1.040 54 T CB 1.630 70.727 68.868 0.381 0.000 1.472 54 T HN 1.503 nan 8.240 nan 0.000 0.500 55 A N 0.185 123.074 122.820 0.116 0.000 2.354 55 A HA 0.591 4.910 4.320 -0.001 0.000 0.269 55 A C 1.523 179.086 177.584 -0.034 0.000 1.109 55 A CA 0.311 52.361 52.037 0.021 0.000 0.800 55 A CB 0.103 18.989 19.000 -0.190 0.000 1.045 55 A HN 1.039 nan 8.150 nan 0.000 0.489 56 G N 0.747 109.586 108.800 0.065 0.000 2.442 56 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 56 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 56 G C 1.222 176.083 174.900 -0.065 0.000 1.141 56 G CA 1.281 46.445 45.100 0.106 0.000 0.763 56 G HN 1.053 nan 8.290 nan 0.000 0.554 57 H N -0.915 117.878 119.070 -0.462 0.000 2.559 57 H HA 0.053 4.608 4.556 -0.001 0.000 0.273 57 H C 1.953 177.040 175.328 -0.400 0.000 1.000 57 H CA 0.905 56.380 56.048 -0.954 0.000 1.195 57 H CB -0.694 28.121 29.762 -1.578 0.000 1.368 57 H HN 0.301 nan 8.280 nan 0.000 0.592 58 c N 1.221 119.588 118.600 -0.388 0.000 2.467 58 c HA 0.124 4.693 4.570 -0.001 0.000 0.279 58 c C 1.352 175.399 174.090 -0.071 0.000 1.347 58 c CA -0.231 55.960 56.329 -0.230 0.000 1.748 58 c CB -0.205 42.213 42.510 -0.152 0.000 1.977 58 c HN 0.256 nan 8.230 nan 0.000 0.501 59 V N 1.959 121.851 119.914 -0.036 0.000 2.546 59 V HA 0.236 4.355 4.120 -0.001 0.000 0.284 59 V C 0.388 176.435 176.094 -0.079 0.000 1.050 59 V CA 0.304 62.555 62.300 -0.081 0.000 0.981 59 V CB 0.759 32.547 31.823 -0.059 0.000 0.990 59 V HN 0.705 nan 8.190 nan 0.000 0.474 60 N N 1.049 119.679 118.700 -0.117 0.000 2.936 60 N HA -0.179 4.560 4.740 -0.001 0.000 0.236 60 N C 0.407 175.870 175.510 -0.078 0.000 0.930 60 N CA 0.616 53.605 53.050 -0.102 0.000 0.966 60 N CB -0.738 37.707 38.487 -0.069 0.000 1.090 60 N HN 0.957 nan 8.380 nan 0.000 0.592 61 A N 0.571 123.351 122.820 -0.067 0.000 2.498 61 A HA 0.408 4.727 4.320 -0.001 0.000 0.239 61 A C 0.963 178.523 177.584 -0.040 0.000 1.068 61 A CA 0.570 52.584 52.037 -0.038 0.000 0.766 61 A CB 0.334 19.323 19.000 -0.018 0.000 1.003 61 A HN 0.216 nan 8.150 nan 0.000 0.497 65 R N 0.781 121.384 120.500 0.173 0.000 2.686 65 R HA 0.767 5.106 4.340 -0.001 0.000 0.286 65 R C -1.281 175.096 176.300 0.129 0.000 0.969 65 R CA -0.625 55.541 56.100 0.111 0.000 0.898 65 R CB 2.221 32.561 30.300 0.068 0.000 1.183 65 R HN 0.627 nan 8.270 nan 0.000 0.456 66 I N 2.318 122.938 120.570 0.083 0.000 2.439 66 I HA 0.380 4.550 4.170 -0.001 0.000 0.285 66 I C 0.483 176.618 176.117 0.030 0.000 1.021 66 I CA -0.189 61.147 61.300 0.060 0.000 1.091 66 I CB 1.859 39.881 38.000 0.037 0.000 1.242 66 I HN 0.893 nan 8.210 nan 0.000 0.439 82 A N 0.616 123.448 122.820 0.019 0.000 2.330 82 A HA 0.758 5.077 4.320 -0.001 0.000 0.327 82 A C -0.028 177.573 177.584 0.028 0.000 1.155 82 A CA -0.453 51.596 52.037 0.019 0.000 0.803 82 A CB 1.749 20.758 19.000 0.015 0.000 1.208 82 A HN 0.626 nan 8.150 nan 0.000 0.477 83 V N 3.354 123.281 119.914 0.022 0.000 2.485 83 V HA 0.123 4.243 4.120 -0.001 0.000 0.287 83 V C 1.389 177.498 176.094 0.025 0.000 1.022 83 V CA 0.927 63.241 62.300 0.023 0.000 1.067 83 V CB 0.737 32.566 31.823 0.010 0.000 0.967 83 V HN 1.011 nan 8.190 nan 0.000 0.479 84 V N 2.026 121.962 119.914 0.037 0.000 3.455 84 V HA 0.784 4.903 4.120 -0.001 0.000 0.250 84 V C 0.724 176.828 176.094 0.017 0.000 1.230 84 V CA 0.887 63.213 62.300 0.042 0.000 1.105 84 V CB 0.163 32.034 31.823 0.079 0.000 0.850 84 V HN 1.030 nan 8.190 nan 0.000 0.461 88 A N 0.928 123.283 122.820 -0.775 0.000 1.998 88 A HA 0.931 5.250 4.320 -0.001 0.000 0.180 88 A C 0.516 177.775 177.584 -0.542 0.000 1.858 88 A CA 1.108 52.671 52.037 -0.790 0.000 1.403 88 A CB 0.183 18.284 19.000 -1.500 0.000 1.550 88 A HN 1.949 nan 8.150 nan 0.000 0.385 89 A N -0.229 122.248 122.820 -0.571 0.000 2.605 89 A HA 0.782 5.102 4.320 -0.001 0.000 0.294 89 A C -1.086 176.407 177.584 -0.153 0.000 1.062 89 A CA -0.154 51.725 52.037 -0.262 0.000 0.682 89 A CB 1.080 19.920 19.000 -0.267 0.000 1.278 89 A HN 1.343 nan 8.150 nan 0.000 0.410 90 R N -0.690 119.845 120.500 0.058 0.000 2.692 90 R HA 0.849 5.188 4.340 -0.001 0.000 0.269 90 R C -1.595 174.845 176.300 0.234 0.000 1.030 90 R CA -0.582 55.609 56.100 0.151 0.000 0.882 90 R CB 0.833 31.186 30.300 0.088 0.000 1.250 90 R HN 0.920 nan 8.270 nan 0.000 0.465 101 N N 0.579 119.321 118.700 0.070 0.000 2.653 101 N HA 0.586 5.326 4.740 -0.001 0.000 0.294 101 N C -1.940 173.732 175.510 0.270 0.000 1.305 101 N CA -0.327 52.803 53.050 0.134 0.000 0.827 101 N CB 2.178 40.738 38.487 0.121 0.000 1.415 101 N HN 0.200 nan 8.380 nan 0.000 0.546 102 D N 0.336 120.923 120.400 0.311 0.000 2.363 102 D HA 0.251 4.890 4.640 -0.001 0.000 0.258 102 D C -1.081 175.403 176.300 0.306 0.000 1.259 102 D CA -0.380 53.878 54.000 0.429 0.000 0.921 102 D CB 0.418 41.523 40.800 0.508 0.000 1.201 102 D HN 0.557 nan 8.370 nan 0.000 0.524 103 R N 0.907 121.581 120.500 0.290 0.000 2.707 103 R HA 0.954 5.293 4.340 -0.001 0.000 0.272 103 R C -1.651 174.817 176.300 0.280 0.000 1.011 103 R CA -1.197 55.071 56.100 0.281 0.000 0.893 103 R CB 1.513 31.993 30.300 0.299 0.000 1.233 103 R HN 0.121 nan 8.270 nan 0.000 0.464 104 A N 1.534 124.507 122.820 0.256 0.000 2.601 104 A HA 0.691 5.010 4.320 -0.001 0.000 0.291 104 A C -2.183 175.486 177.584 0.142 0.000 1.075 104 A CA -0.754 51.368 52.037 0.141 0.000 0.671 104 A CB 1.673 20.696 19.000 0.039 0.000 1.277 104 A HN 0.835 nan 8.150 nan 0.000 0.417 105 W N 0.802 121.946 121.300 -0.260 0.000 3.138 105 W HA 0.663 5.323 4.660 -0.000 0.000 0.331 105 W C -2.343 173.918 176.519 -0.431 0.000 1.166 105 W CA -1.057 56.096 57.345 -0.320 0.000 1.212 105 W CB 0.782 30.078 29.460 -0.274 0.000 1.399 105 W HN 0.549 nan 8.180 nan 0.000 0.514 106 V N 3.860 123.340 119.914 -0.723 0.000 2.370 106 V HA 0.269 4.388 4.120 -0.001 0.000 0.283 106 V C 0.456 176.101 176.094 -0.749 0.000 1.023 106 V CA -0.509 61.235 62.300 -0.927 0.000 0.857 106 V CB 1.211 32.194 31.823 -1.401 0.000 0.985 106 V HN 0.523 nan 8.190 nan 0.000 0.443 107 S N 6.339 121.577 115.700 -0.770 0.000 2.513 107 S HA 0.728 5.197 4.470 -0.001 0.000 0.276 107 S C -0.485 173.987 174.600 -0.213 0.000 1.254 107 S CA -0.707 57.249 58.200 -0.406 0.000 1.053 107 S CB 0.914 63.846 63.200 -0.447 0.000 0.958 107 S HN 0.480 nan 8.310 nan 0.000 0.491 108 L N 2.700 123.886 121.223 -0.063 0.000 2.375 108 L HA 0.489 4.828 4.340 -0.001 0.000 0.268 108 L C 1.219 178.090 176.870 0.001 0.000 1.058 108 L CA -0.890 53.943 54.840 -0.013 0.000 0.803 108 L CB 1.277 43.374 42.059 0.063 0.000 1.212 108 L HN 0.869 nan 8.230 nan 0.000 0.451 109 T N -2.571 111.986 114.554 0.004 0.000 2.788 109 T HA 0.080 4.429 4.350 -0.001 0.000 0.287 109 T C 1.083 175.797 174.700 0.022 0.000 1.007 109 T CA -0.220 61.885 62.100 0.008 0.000 1.005 109 T CB 1.075 69.945 68.868 0.004 0.000 1.012 109 T HN 0.693 nan 8.240 nan 0.000 0.530 110 S N 0.004 115.716 115.700 0.021 0.000 2.561 110 S HA 0.128 4.597 4.470 -0.001 0.000 0.225 110 S C 2.147 176.761 174.600 0.023 0.000 0.977 110 S CA 0.099 58.314 58.200 0.025 0.000 0.926 110 S CB -0.722 62.491 63.200 0.021 0.000 0.769 110 S HN 0.962 nan 8.310 nan 0.000 0.533 111 A N 0.926 123.758 122.820 0.020 0.000 2.067 111 A HA 0.052 4.371 4.320 -0.001 0.000 0.219 111 A C 1.267 178.864 177.584 0.022 0.000 1.158 111 A CA 0.532 52.580 52.037 0.018 0.000 0.661 111 A CB -0.254 18.754 19.000 0.014 0.000 0.801 111 A HN 0.464 nan 8.150 nan 0.000 0.452 112 Q N 0.364 120.182 119.800 0.030 0.000 2.394 112 Q HA 0.316 4.655 4.340 -0.001 0.000 0.248 112 Q C -0.737 175.284 176.000 0.036 0.000 0.992 112 Q CA 0.456 56.281 55.803 0.036 0.000 0.888 112 Q CB 0.322 29.093 28.738 0.055 0.000 1.257 112 Q HN 0.201 nan 8.270 nan 0.000 0.462 113 T N 2.727 117.300 114.554 0.031 0.000 2.788 113 T HA 0.502 4.851 4.350 -0.001 0.000 0.296 113 T C 0.497 175.217 174.700 0.034 0.000 1.009 113 T CA -0.509 61.608 62.100 0.028 0.000 0.949 113 T CB 0.424 69.302 68.868 0.017 0.000 0.946 113 T HN 0.262 nan 8.240 nan 0.000 0.453 120 T N 1.085 115.658 114.554 0.031 0.000 2.859 120 T HA 0.557 4.907 4.350 -0.001 0.000 0.281 120 T C -0.593 174.144 174.700 0.061 0.000 1.005 120 T CA -0.422 61.702 62.100 0.041 0.000 1.025 120 T CB 2.024 70.906 68.868 0.024 0.000 0.977 120 T HN 0.192 nan 8.240 nan 0.000 0.458 121 V N 4.778 124.736 119.914 0.074 0.000 2.432 121 V HA 0.262 4.381 4.120 -0.001 0.000 0.271 121 V C 1.085 177.196 176.094 0.028 0.000 1.046 121 V CA -0.409 61.932 62.300 0.068 0.000 0.945 121 V CB 0.890 32.774 31.823 0.102 0.000 0.992 121 V HN 0.756 nan 8.190 nan 0.000 0.471 122 R N 3.132 123.639 120.500 0.012 0.000 2.225 122 R HA 0.430 4.769 4.340 -0.001 0.000 0.194 122 R C 0.760 177.050 176.300 -0.016 0.000 0.957 122 R CA 0.794 56.895 56.100 0.001 0.000 1.042 122 R CB 0.742 31.046 30.300 0.007 0.000 1.004 122 R HN 0.824 nan 8.270 nan 0.000 0.509 123 G N -0.511 108.266 108.800 -0.037 0.000 2.341 123 G HA2 0.171 4.130 3.960 -0.001 0.000 0.299 123 G HA3 0.171 4.130 3.960 -0.001 0.000 0.299 123 G C -1.183 173.663 174.900 -0.089 0.000 1.274 123 G CA 0.014 45.082 45.100 -0.053 0.000 0.853 123 G HN 0.004 nan 8.290 nan 0.000 0.493 124 S N -0.444 115.208 115.700 -0.079 0.000 2.740 124 S HA 0.457 4.926 4.470 -0.001 0.000 0.244 124 S C 0.444 175.018 174.600 -0.044 0.000 1.101 124 S CA 0.221 58.365 58.200 -0.093 0.000 1.123 124 S CB 0.304 63.434 63.200 -0.117 0.000 1.012 124 S HN 0.716 nan 8.310 nan 0.000 0.491 130 A N 2.362 125.226 122.820 0.074 0.000 2.304 130 A HA 0.830 5.149 4.320 -0.001 0.000 0.271 130 A C 0.108 177.733 177.584 0.068 0.000 1.091 130 A CA 0.320 52.400 52.037 0.072 0.000 0.812 130 A CB 0.957 20.015 19.000 0.095 0.000 1.056 130 A HN 0.630 nan 8.150 nan 0.000 0.489 131 A N 0.678 123.530 122.820 0.052 0.000 2.252 131 A HA 0.591 4.910 4.320 -0.001 0.000 0.305 131 A C 0.275 177.886 177.584 0.045 0.000 1.097 131 A CA -0.461 51.599 52.037 0.038 0.000 0.849 131 A CB 0.057 19.073 19.000 0.027 0.000 1.142 131 A HN 1.084 nan 8.150 nan 0.000 0.499 132 V N 0.461 120.392 119.914 0.028 0.000 2.901 132 V HA 0.378 4.497 4.120 -0.001 0.000 0.307 132 V C 1.705 177.821 176.094 0.036 0.000 1.084 132 V CA 1.962 64.279 62.300 0.028 0.000 1.184 132 V CB 0.370 32.198 31.823 0.009 0.000 0.941 132 V HN 1.974 nan 8.190 nan 0.000 0.493 133 G N 2.915 111.742 108.800 0.044 0.000 2.268 133 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.240 133 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.240 133 G C 0.490 175.423 174.900 0.055 0.000 1.010 133 G CA 0.232 45.359 45.100 0.044 0.000 0.618 133 G HN 1.588 nan 8.290 nan 0.000 0.516 134 A N 0.620 123.479 122.820 0.065 0.000 2.407 134 A HA 0.817 5.136 4.320 -0.001 0.000 0.248 134 A C 0.886 178.524 177.584 0.090 0.000 1.082 134 A CA 1.121 53.200 52.037 0.072 0.000 0.785 134 A CB 0.509 19.554 19.000 0.076 0.000 1.020 134 A HN 2.108 nan 8.150 nan 0.000 0.489 135 A N 0.857 123.725 122.820 0.079 0.000 2.340 135 A HA 0.603 4.922 4.320 -0.001 0.000 0.268 135 A C -0.086 177.554 177.584 0.094 0.000 1.100 135 A CA -0.151 51.934 52.037 0.080 0.000 0.803 135 A CB 0.585 19.620 19.000 0.059 0.000 1.043 135 A HN 2.048 nan 8.150 nan 0.000 0.488 136 V N 1.359 121.332 119.914 0.098 0.000 3.147 136 V HA 0.540 4.659 4.120 -0.001 0.000 0.299 136 V C -0.928 175.155 176.094 -0.019 0.000 1.302 136 V CA -0.511 61.849 62.300 0.100 0.000 1.015 136 V CB 1.768 33.731 31.823 0.234 0.000 1.086 136 V HN 1.228 nan 8.190 nan 0.000 0.437 137 c N 3.957 122.467 118.600 -0.150 0.000 2.848 137 c HA 0.974 5.543 4.570 -0.001 0.000 0.317 137 c C -0.358 173.346 174.090 -0.643 0.000 1.260 137 c CA -0.807 55.229 56.329 -0.488 0.000 1.656 137 c CB 1.950 44.046 42.510 -0.689 0.000 2.174 137 c HN 1.083 nan 8.230 nan 0.000 0.479 138 R N 0.290 120.223 120.500 -0.946 0.000 2.740 138 R HA 0.829 5.168 4.340 -0.001 0.000 0.273 138 R C -1.233 174.668 176.300 -0.665 0.000 0.998 138 R CA -0.265 55.242 56.100 -0.989 0.000 0.900 138 R CB 1.601 30.853 30.300 -1.747 0.000 1.223 138 R HN 0.576 nan 8.270 nan 0.000 0.466 139 S N 0.062 115.522 115.700 -0.399 0.000 2.538 139 S HA 0.863 5.332 4.470 -0.001 0.000 0.288 139 S C -0.971 173.533 174.600 -0.160 0.000 1.108 139 S CA -0.197 57.904 58.200 -0.165 0.000 0.971 139 S CB 1.698 64.905 63.200 0.011 0.000 1.041 139 S HN 0.962 nan 8.310 nan 0.000 0.483 140 G N 2.342 111.075 108.800 -0.110 0.000 2.660 140 G HA2 0.448 4.408 3.960 -0.001 0.000 0.290 140 G HA3 0.448 4.408 3.960 -0.001 0.000 0.290 140 G C -0.083 174.777 174.900 -0.067 0.000 1.432 140 G CA -0.812 44.234 45.100 -0.091 0.000 0.807 140 G HN 0.693 nan 8.290 nan 0.000 0.485 141 R N -1.124 119.336 120.500 -0.066 0.000 2.235 141 R HA 0.146 4.485 4.340 -0.001 0.000 0.213 141 R C 1.482 177.752 176.300 -0.051 0.000 1.059 141 R CA 2.129 58.194 56.100 -0.059 0.000 0.997 141 R CB -0.787 29.472 30.300 -0.069 0.000 0.884 141 R HN 0.360 nan 8.270 nan 0.000 0.462 142 T N -0.278 114.247 114.554 -0.049 0.000 2.904 142 T HA 0.052 4.401 4.350 -0.001 0.000 0.243 142 T C 0.811 175.490 174.700 -0.035 0.000 1.024 142 T CA 1.164 63.241 62.100 -0.039 0.000 1.158 142 T CB -0.109 68.738 68.868 -0.035 0.000 0.867 142 T HN 0.575 nan 8.240 nan 0.000 0.429 157 Y N 2.311 122.545 120.300 -0.109 0.000 2.341 157 Y HA 0.676 5.225 4.550 -0.002 0.000 0.340 157 Y C -0.234 175.589 175.900 -0.128 0.000 0.997 157 Y CA -0.259 57.763 58.100 -0.130 0.000 1.149 157 Y CB 1.076 39.476 38.460 -0.099 0.000 1.171 157 Y HN 0.277 nan 8.280 nan 0.000 0.494 158 Q N 5.078 124.601 119.800 -0.462 0.000 2.397 158 Q HA 0.510 4.850 4.340 -0.001 0.000 0.275 158 Q C -1.219 174.507 176.000 -0.457 0.000 1.090 158 Q CA -0.578 55.024 55.803 -0.336 0.000 0.809 158 Q CB 2.259 30.843 28.738 -0.256 0.000 1.362 158 Q HN 0.737 nan 8.270 nan 0.000 0.431 159 c N 0.028 118.470 118.600 -0.264 0.000 2.667 159 c HA 1.041 5.611 4.570 -0.001 0.000 0.323 159 c C 0.768 174.808 174.090 -0.082 0.000 1.214 159 c CA -0.254 55.954 56.329 -0.202 0.000 1.721 159 c CB 1.720 44.160 42.510 -0.117 0.000 2.275 159 c HN 1.030 nan 8.230 nan 0.000 0.491 160 G N 0.530 109.321 108.800 -0.016 0.000 2.510 160 G HA2 0.747 4.706 3.960 -0.001 0.000 0.277 160 G HA3 0.747 4.706 3.960 -0.001 0.000 0.277 160 G C -0.983 173.976 174.900 0.097 0.000 1.223 160 G CA 0.386 45.517 45.100 0.053 0.000 0.887 160 G HN 0.972 nan 8.290 nan 0.000 0.485 161 T N -1.915 112.717 114.554 0.131 0.000 2.883 161 T HA 0.713 5.063 4.350 -0.001 0.000 0.296 161 T C -0.509 174.295 174.700 0.173 0.000 1.117 161 T CA -0.652 61.529 62.100 0.135 0.000 1.006 161 T CB 1.755 70.677 68.868 0.089 0.000 1.191 161 T HN 0.545 nan 8.240 nan 0.000 0.508 162 I N 2.387 123.052 120.570 0.160 0.000 2.416 162 I HA 0.240 4.409 4.170 -0.001 0.000 0.288 162 I C 1.599 177.761 176.117 0.074 0.000 1.051 162 I CA -0.307 61.076 61.300 0.138 0.000 1.375 162 I CB 1.553 39.636 38.000 0.139 0.000 1.407 162 I HN 1.057 nan 8.210 nan 0.000 0.516 163 T N 1.869 116.451 114.554 0.046 0.000 2.971 163 T HA 0.596 4.945 4.350 -0.001 0.000 0.252 163 T C 0.316 175.012 174.700 -0.007 0.000 1.022 163 T CA 0.058 62.172 62.100 0.024 0.000 0.980 163 T CB 0.572 69.459 68.868 0.032 0.000 1.044 163 T HN 0.688 nan 8.240 nan 0.000 0.501 164 A N 0.252 123.049 122.820 -0.038 0.000 2.569 164 A HA 0.674 4.993 4.320 -0.001 0.000 0.292 164 A C -1.777 175.738 177.584 -0.114 0.000 1.032 164 A CA -1.107 50.893 52.037 -0.061 0.000 0.669 164 A CB 1.092 20.057 19.000 -0.058 0.000 1.290 164 A HN 0.195 nan 8.150 nan 0.000 0.422 165 K N 0.709 121.043 120.400 -0.110 0.000 2.395 165 K HA 0.611 4.930 4.320 -0.001 0.000 0.247 165 K C -0.044 176.483 176.600 -0.121 0.000 0.973 165 K CA -0.922 55.279 56.287 -0.144 0.000 0.828 165 K CB 1.415 33.849 32.500 -0.108 0.000 1.272 165 K HN 0.782 nan 8.250 nan 0.000 0.439 166 N N 0.589 119.208 118.700 -0.136 0.000 2.758 166 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 166 N C -1.094 174.354 175.510 -0.102 0.000 1.076 166 N CA 0.246 53.232 53.050 -0.107 0.000 0.696 166 N CB -0.542 37.898 38.487 -0.078 0.000 0.979 166 N HN 0.196 nan 8.380 nan 0.000 0.550 167 V N 0.995 120.834 119.914 -0.125 0.000 2.607 167 V HA 0.255 4.374 4.120 -0.001 0.000 0.289 167 V C 0.994 177.017 176.094 -0.118 0.000 1.053 167 V CA 0.062 62.294 62.300 -0.114 0.000 0.996 167 V CB 1.794 33.541 31.823 -0.126 0.000 0.995 167 V HN 0.157 nan 8.190 nan 0.000 0.476 168 T N 4.104 118.590 114.554 -0.114 0.000 2.799 168 T HA 0.635 4.984 4.350 -0.001 0.000 0.286 168 T C 0.022 174.610 174.700 -0.187 0.000 0.973 168 T CA -0.205 61.813 62.100 -0.137 0.000 1.035 168 T CB 1.359 70.159 68.868 -0.113 0.000 0.932 168 T HN 0.920 nan 8.240 nan 0.000 0.469 169 A N 3.711 126.352 122.820 -0.299 0.000 2.305 169 A HA 0.628 4.947 4.320 -0.001 0.000 0.322 169 A C -0.012 177.255 177.584 -0.528 0.000 1.187 169 A CA -0.879 50.861 52.037 -0.494 0.000 0.825 169 A CB 0.460 18.902 19.000 -0.930 0.000 1.164 169 A HN 0.735 nan 8.150 nan 0.000 0.498 170 N N 2.127 120.610 118.700 -0.361 0.000 2.609 170 N HA 0.335 5.074 4.740 -0.001 0.000 0.234 170 N C -1.267 174.177 175.510 -0.110 0.000 1.001 170 N CA 0.149 53.075 53.050 -0.207 0.000 0.926 170 N CB 0.584 39.013 38.487 -0.098 0.000 1.130 170 N HN 0.573 nan 8.380 nan 0.000 0.510 174 E N 0.321 120.593 120.200 0.120 0.000 2.285 174 E HA 0.423 4.773 4.350 -0.001 0.000 0.194 174 E C 0.960 177.536 176.600 -0.040 0.000 0.997 174 E CA 1.220 57.646 56.400 0.044 0.000 0.845 174 E CB 0.326 30.047 29.700 0.035 0.000 0.782 174 E HN 1.222 nan 8.360 nan 0.000 0.491 175 G N -0.687 108.097 108.800 -0.026 0.000 2.347 175 G HA2 0.372 4.331 3.960 -0.001 0.000 0.321 175 G HA3 0.372 4.331 3.960 -0.001 0.000 0.321 175 G C -1.220 173.627 174.900 -0.088 0.000 1.412 175 G CA -0.683 44.371 45.100 -0.077 0.000 0.990 175 G HN 0.245 nan 8.290 nan 0.000 0.637 176 A N -0.862 121.893 122.820 -0.108 0.000 2.351 176 A HA 0.761 5.080 4.320 -0.001 0.000 0.257 176 A C 0.130 177.631 177.584 -0.139 0.000 1.087 176 A CA -0.155 51.797 52.037 -0.142 0.000 0.798 176 A CB 1.101 20.031 19.000 -0.116 0.000 1.033 176 A HN 1.759 nan 8.150 nan 0.000 0.488 177 V N 2.915 122.730 119.914 -0.165 0.000 2.531 177 V HA 0.450 4.569 4.120 -0.001 0.000 0.301 177 V C 0.108 176.143 176.094 -0.099 0.000 1.034 177 V CA -0.552 61.705 62.300 -0.072 0.000 0.865 177 V CB 1.595 33.452 31.823 0.056 0.000 0.995 177 V HN 1.019 nan 8.190 nan 0.000 0.424 178 R N 2.193 122.657 120.500 -0.059 0.000 2.828 178 R HA 0.680 5.019 4.340 -0.001 0.000 0.264 178 R C 1.020 177.286 176.300 -0.056 0.000 1.022 178 R CA -0.154 55.906 56.100 -0.067 0.000 1.021 178 R CB 1.586 31.851 30.300 -0.057 0.000 1.163 178 R HN 1.040 nan 8.270 nan 0.000 0.494 179 G N 0.759 109.515 108.800 -0.074 0.000 2.155 179 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 179 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 179 G C 0.062 174.890 174.900 -0.120 0.000 0.983 179 G CA -0.010 45.042 45.100 -0.081 0.000 0.676 179 G HN 0.318 nan 8.290 nan 0.000 0.528 180 L N 0.895 122.032 121.223 -0.143 0.000 2.417 180 L HA 0.443 4.782 4.340 -0.001 0.000 0.268 180 L C 0.919 177.572 176.870 -0.361 0.000 1.158 180 L CA -0.133 54.571 54.840 -0.227 0.000 0.819 180 L CB 0.784 42.745 42.059 -0.163 0.000 1.112 180 L HN 0.127 nan 8.230 nan 0.000 0.458 181 T N 1.724 115.872 114.554 -0.677 0.000 2.875 181 T HA 0.271 4.620 4.350 -0.001 0.000 0.284 181 T C -0.354 173.890 174.700 -0.761 0.000 0.995 181 T CA -0.495 61.125 62.100 -0.800 0.000 1.060 181 T CB 1.637 69.743 68.868 -1.270 0.000 0.967 181 T HN 0.506 nan 8.240 nan 0.000 0.476 182 Q N 1.052 120.609 119.800 -0.404 0.000 2.316 182 Q HA 0.631 4.971 4.340 -0.001 0.000 0.264 182 Q C -0.557 175.397 176.000 -0.077 0.000 0.987 182 Q CA -0.740 54.943 55.803 -0.200 0.000 0.852 182 Q CB 1.288 29.966 28.738 -0.100 0.000 1.287 182 Q HN 0.886 nan 8.270 nan 0.000 0.448 183 G N 1.705 110.538 108.800 0.055 0.000 2.630 183 G HA2 0.311 4.271 3.960 -0.001 0.000 0.296 183 G HA3 0.311 4.271 3.960 -0.001 0.000 0.296 183 G C -0.472 174.588 174.900 0.267 0.000 1.285 183 G CA -0.822 44.425 45.100 0.246 0.000 0.958 183 G HN 0.801 nan 8.290 nan 0.000 0.479 184 N N -0.962 117.883 118.700 0.242 0.000 2.234 184 N HA 0.387 5.126 4.740 -0.001 0.000 0.227 184 N C 0.626 176.229 175.510 0.154 0.000 1.151 184 N CA 0.164 53.318 53.050 0.172 0.000 0.865 184 N CB 0.720 39.272 38.487 0.108 0.000 1.066 184 N HN 0.615 nan 8.380 nan 0.000 0.515 190 A N 0.385 123.213 122.820 0.013 0.000 2.564 190 A HA 1.037 5.356 4.320 -0.001 0.000 0.291 190 A C -0.413 177.184 177.584 0.021 0.000 1.102 190 A CA 0.137 52.176 52.037 0.004 0.000 0.660 190 A CB 0.804 19.836 19.000 0.054 0.000 1.283 190 A HN 2.948 nan 8.150 nan 0.000 0.430 191 G N -0.535 108.273 108.800 0.013 0.000 2.695 191 G HA2 0.590 4.549 3.960 -0.001 0.000 0.290 191 G HA3 0.590 4.549 3.960 -0.001 0.000 0.290 191 G C -1.081 173.825 174.900 0.010 0.000 1.410 191 G CA -0.969 44.137 45.100 0.011 0.000 0.844 191 G HN 0.776 nan 8.290 nan 0.000 0.478 192 R N -0.514 119.988 120.500 0.003 0.000 2.537 192 R HA 0.360 4.700 4.340 -0.001 0.000 0.281 192 R C 1.381 177.671 176.300 -0.017 0.000 0.988 192 R CA 1.884 57.981 56.100 -0.005 0.000 1.077 192 R CB 0.436 30.728 30.300 -0.014 0.000 0.932 192 R HN 1.455 nan 8.270 nan 0.000 0.409 193 G N 2.283 111.070 108.800 -0.022 0.000 2.238 193 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 193 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 193 G C 0.454 175.322 174.900 -0.053 0.000 0.996 193 G CA 0.076 45.143 45.100 -0.055 0.000 0.632 193 G HN 0.627 nan 8.290 nan 0.000 0.503 194 D N 1.244 121.633 120.400 -0.018 0.000 2.348 194 D HA 0.205 4.844 4.640 -0.001 0.000 0.211 194 D C 1.375 177.691 176.300 0.027 0.000 0.998 194 D CA 0.717 54.710 54.000 -0.012 0.000 0.873 194 D CB 0.079 40.874 40.800 -0.008 0.000 0.925 194 D HN 0.364 nan 8.370 nan 0.000 0.524 195 S N -0.423 115.306 115.700 0.048 0.000 2.599 195 S HA 0.229 4.698 4.470 -0.001 0.000 0.303 195 S C 1.609 176.214 174.600 0.008 0.000 1.267 195 S CA 0.908 59.140 58.200 0.053 0.000 1.055 195 S CB 0.729 63.899 63.200 -0.050 0.000 0.790 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.236 111.075 108.800 0.066 0.000 2.253 196 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.251 196 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.251 196 G C 0.450 175.416 174.900 0.110 0.000 0.998 196 G CA 0.011 45.181 45.100 0.117 0.000 0.621 196 G HN 1.164 nan 8.290 nan 0.000 0.524 197 G N 0.348 109.186 108.800 0.063 0.000 2.636 197 G HA2 0.510 4.469 3.960 -0.001 0.000 0.246 197 G HA3 0.510 4.469 3.960 -0.001 0.000 0.246 197 G C 0.496 175.364 174.900 -0.053 0.000 1.216 197 G CA 0.786 45.860 45.100 -0.044 0.000 0.854 197 G HN 1.107 nan 8.290 nan 0.000 0.572 198 S N -0.476 115.069 115.700 -0.258 0.000 2.549 198 S HA 0.193 4.663 4.470 -0.001 0.000 0.283 198 S C -1.073 173.473 174.600 -0.089 0.000 1.320 198 S CA 0.027 58.032 58.200 -0.326 0.000 1.058 198 S CB 0.645 63.517 63.200 -0.547 0.000 0.882 198 S HN 0.468 nan 8.310 nan 0.000 0.498 199 W N 2.499 123.754 121.300 -0.074 0.000 2.471 199 W HA 0.753 5.412 4.660 -0.001 0.000 0.318 199 W C 0.145 176.642 176.519 -0.037 0.000 1.034 199 W CA -0.440 56.761 57.345 -0.241 0.000 1.224 199 W CB 0.808 29.811 29.460 -0.762 0.000 1.335 199 W HN 0.607 nan 8.180 nan 0.000 0.452 200 I N 1.021 121.683 120.570 0.153 0.000 3.747 200 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 200 I C 0.949 177.129 176.117 0.104 0.000 1.173 200 I CA -0.510 60.895 61.300 0.174 0.000 1.233 200 I CB 1.039 39.200 38.000 0.269 0.000 1.254 200 I HN 0.250 nan 8.210 nan 0.000 0.419 201 S N 1.017 116.776 115.700 0.099 0.000 2.483 201 S HA 0.435 4.904 4.470 -0.001 0.000 0.221 201 S C 0.872 175.516 174.600 0.073 0.000 1.030 201 S CA 0.194 58.457 58.200 0.105 0.000 0.925 201 S CB -0.154 63.101 63.200 0.092 0.000 0.795 201 S HN 0.690 nan 8.310 nan 0.000 0.511 208 Q N 1.328 121.146 119.800 0.031 0.000 2.360 208 Q HA 0.605 4.944 4.340 -0.001 0.000 0.254 208 Q C 0.298 176.287 176.000 -0.019 0.000 0.975 208 Q CA -0.281 55.519 55.803 -0.005 0.000 0.912 208 Q CB 1.688 30.431 28.738 0.008 0.000 1.212 208 Q HN 0.406 nan 8.270 nan 0.000 0.452 209 A N 3.462 126.199 122.820 -0.138 0.000 2.522 209 A HA 0.049 4.368 4.320 -0.001 0.000 0.256 209 A C 0.868 178.365 177.584 -0.145 0.000 1.086 209 A CA 0.025 51.877 52.037 -0.307 0.000 0.763 209 A CB 0.298 18.737 19.000 -0.936 0.000 1.024 209 A HN 0.573 nan 8.150 nan 0.000 0.502 210 Q N 1.783 121.585 119.800 0.003 0.000 2.287 210 Q HA 0.296 4.635 4.340 -0.001 0.000 0.201 210 Q C 1.020 177.113 176.000 0.154 0.000 0.946 210 Q CA 1.346 57.185 55.803 0.060 0.000 0.868 210 Q CB 0.279 28.983 28.738 -0.056 0.000 0.967 210 Q HN 1.100 nan 8.270 nan 0.000 0.516 211 G N -0.335 108.564 108.800 0.166 0.000 2.325 211 G HA2 0.383 4.342 3.960 -0.001 0.000 0.295 211 G HA3 0.383 4.342 3.960 -0.001 0.000 0.295 211 G C -1.615 173.539 174.900 0.424 0.000 1.274 211 G CA -0.200 45.109 45.100 0.348 0.000 0.857 211 G HN 0.139 nan 8.290 nan 0.000 0.499 212 V N -2.583 117.575 119.914 0.406 0.000 2.628 212 V HA 0.821 4.940 4.120 -0.001 0.000 0.306 212 V C 0.364 176.704 176.094 0.411 0.000 1.045 212 V CA -0.958 61.575 62.300 0.388 0.000 0.905 212 V CB 1.585 33.595 31.823 0.312 0.000 0.997 212 V HN 1.107 nan 8.190 nan 0.000 0.436 213 M N 3.819 123.718 119.600 0.498 0.000 2.327 213 M HA 0.199 4.678 4.480 -0.001 0.000 0.353 213 M C 1.076 177.593 176.300 0.362 0.000 1.539 213 M CA 1.289 56.907 55.300 0.530 0.000 1.039 213 M CB 0.802 33.671 32.600 0.448 0.000 1.967 213 M HN 1.098 nan 8.290 nan 0.000 0.459 214 S N 2.775 118.694 115.700 0.364 0.000 2.527 214 S HA 0.635 5.104 4.470 -0.001 0.000 0.225 214 S C 0.477 175.275 174.600 0.330 0.000 1.046 214 S CA 0.392 58.815 58.200 0.372 0.000 0.929 214 S CB 0.045 63.466 63.200 0.369 0.000 0.851 214 S HN 0.932 nan 8.310 nan 0.000 0.565 215 G N 0.904 109.895 108.800 0.319 0.000 2.600 215 G HA2 0.557 4.517 3.960 -0.001 0.000 0.293 215 G HA3 0.557 4.517 3.960 -0.001 0.000 0.293 215 G C -1.990 173.060 174.900 0.250 0.000 1.408 215 G CA -0.194 45.054 45.100 0.248 0.000 0.782 215 G HN 0.854 nan 8.290 nan 0.000 0.482 216 L N -2.209 119.133 121.223 0.199 0.000 2.838 216 L HA 0.596 4.935 4.340 -0.001 0.000 0.266 216 L C -1.040 175.908 176.870 0.130 0.000 1.040 216 L CA -1.846 53.094 54.840 0.166 0.000 0.906 216 L CB 0.833 42.986 42.059 0.156 0.000 1.501 216 L HN 0.630 nan 8.230 nan 0.000 0.407 217 N N 0.694 119.456 118.700 0.104 0.000 2.807 217 N HA 0.189 4.928 4.740 -0.001 0.000 0.259 217 N C -0.118 175.430 175.510 0.063 0.000 1.149 217 N CA -0.202 52.895 53.050 0.078 0.000 1.042 217 N CB 0.793 39.317 38.487 0.063 0.000 1.367 217 N HN 0.620 nan 8.380 nan 0.000 0.516 218 V N 2.459 122.408 119.914 0.058 0.000 3.185 218 V HA 0.025 4.144 4.120 -0.001 0.000 0.305 218 V C 1.217 177.330 176.094 0.033 0.000 1.090 218 V CA -0.272 62.053 62.300 0.042 0.000 1.107 218 V CB 0.149 31.992 31.823 0.033 0.000 1.061 218 V HN 0.872 nan 8.190 nan 0.000 0.480 219 N N 2.488 121.196 118.700 0.012 0.000 2.294 219 N HA -0.130 4.609 4.740 -0.001 0.000 0.218 219 N C 0.876 176.401 175.510 0.025 0.000 1.183 219 N CA 1.608 54.669 53.050 0.018 0.000 0.830 219 N CB -0.783 37.709 38.487 0.009 0.000 0.841 219 N HN 0.924 nan 8.380 nan 0.000 0.340 220 c N -4.722 113.889 118.600 0.017 0.000 5.916 220 c HA 0.007 4.576 4.570 -0.001 0.000 0.210 220 c C 1.168 175.264 174.090 0.010 0.000 1.198 220 c CA 0.157 56.492 56.329 0.010 0.000 1.075 220 c CB -2.139 40.371 42.510 -0.000 0.000 2.224 220 c HN 1.030 nan 8.230 nan 0.000 0.657 221 G N 0.611 109.418 108.800 0.012 0.000 4.084 221 G HA2 0.471 4.430 3.960 -0.001 0.000 0.293 221 G HA3 0.471 4.430 3.960 -0.001 0.000 0.293 221 G C 0.849 175.758 174.900 0.014 0.000 1.303 221 G CA 1.237 46.344 45.100 0.011 0.000 1.289 221 G HN 1.653 nan 8.290 nan 0.000 0.609 222 S N -0.421 115.299 115.700 0.033 0.000 2.408 222 S HA -0.447 4.022 4.470 -0.001 0.000 0.255 222 S C 1.399 176.018 174.600 0.031 0.000 1.360 222 S CA 2.309 60.528 58.200 0.031 0.000 1.631 222 S CB -0.903 62.311 63.200 0.024 0.000 2.214 222 S HN 0.552 nan 8.310 nan 0.000 0.732 223 Q N 0.563 120.382 119.800 0.032 0.000 2.219 223 Q HA 0.284 4.623 4.340 -0.001 0.000 0.209 223 Q C 0.250 176.275 176.000 0.041 0.000 0.854 223 Q CA -0.222 55.600 55.803 0.032 0.000 0.960 223 Q CB 0.489 29.243 28.738 0.027 0.000 1.116 223 Q HN 0.602 nan 8.270 nan 0.000 0.500 224 R N 0.357 120.888 120.500 0.051 0.000 2.349 224 R HA 0.357 4.696 4.340 -0.001 0.000 0.299 224 R C -0.369 175.977 176.300 0.077 0.000 1.027 224 R CA -0.157 55.984 56.100 0.069 0.000 0.958 224 R CB 1.527 31.875 30.300 0.081 0.000 1.047 224 R HN -0.141 nan 8.270 nan 0.000 0.468 225 S N 1.503 117.254 115.700 0.085 0.000 2.664 225 S HA 0.276 4.745 4.470 -0.001 0.000 0.262 225 S C -1.070 173.605 174.600 0.124 0.000 1.229 225 S CA -0.565 57.684 58.200 0.082 0.000 1.151 225 S CB 0.782 64.013 63.200 0.053 0.000 1.054 225 S HN 0.509 nan 8.310 nan 0.000 0.483 226 S N 5.194 121.001 115.700 0.178 0.000 2.456 226 S HA 0.616 5.085 4.470 -0.001 0.000 0.316 226 S C -0.614 174.108 174.600 0.203 0.000 1.089 226 S CA -0.631 57.737 58.200 0.280 0.000 1.101 226 S CB 0.720 64.191 63.200 0.452 0.000 0.995 226 S HN 0.726 nan 8.310 nan 0.000 0.468 227 L N 4.309 125.632 121.223 0.166 0.000 2.346 227 L HA 0.755 5.095 4.340 -0.001 0.000 0.274 227 L C -0.746 176.147 176.870 0.039 0.000 1.007 227 L CA -0.984 53.853 54.840 -0.005 0.000 0.818 227 L CB 1.137 43.211 42.059 0.025 0.000 1.284 227 L HN 0.676 nan 8.230 nan 0.000 0.424 228 F N -0.800 118.949 119.950 -0.336 0.000 2.588 228 F HA 0.696 5.222 4.527 -0.001 0.000 0.314 228 F C -0.347 175.361 175.800 -0.154 0.000 1.069 228 F CA -1.259 56.548 58.000 -0.322 0.000 0.931 228 F CB 1.379 39.826 39.000 -0.922 0.000 1.260 228 F HN 0.372 nan 8.300 nan 0.000 0.465 229 E N 2.298 122.616 120.200 0.196 0.000 2.259 229 E HA 0.291 4.640 4.350 -0.001 0.000 0.281 229 E C -0.532 176.216 176.600 0.247 0.000 1.037 229 E CA -0.274 56.222 56.400 0.159 0.000 0.854 229 E CB 0.646 30.473 29.700 0.212 0.000 1.051 229 E HN 0.645 nan 8.360 nan 0.000 0.409 230 R N 3.469 124.049 120.500 0.133 0.000 2.623 230 R HA 0.016 4.356 4.340 -0.001 0.000 0.271 230 R C 0.907 177.309 176.300 0.171 0.000 1.043 230 R CA -0.321 55.882 56.100 0.173 0.000 1.083 230 R CB 0.365 30.700 30.300 0.057 0.000 0.974 230 R HN 0.616 nan 8.270 nan 0.000 0.436 231 L N 2.967 124.288 121.223 0.164 0.000 2.095 231 L HA -0.123 4.216 4.340 -0.001 0.000 0.204 231 L C 1.933 178.838 176.870 0.058 0.000 1.080 231 L CA 1.722 56.632 54.840 0.117 0.000 0.759 231 L CB -0.367 41.714 42.059 0.036 0.000 0.914 231 L HN 0.617 nan 8.230 nan 0.000 0.439 232 Q N 0.210 120.028 119.800 0.030 0.000 2.045 232 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 232 Q C -0.464 175.531 176.000 -0.008 0.000 0.991 232 Q CA 2.574 58.377 55.803 0.001 0.000 0.851 232 Q CB -1.391 27.345 28.738 -0.003 0.000 0.911 232 Q HN 0.474 nan 8.270 nan 0.000 0.418 233 P HA -0.185 nan 4.420 nan 0.000 0.218 233 P C 1.111 178.379 177.300 -0.054 0.000 1.148 233 P CA 1.404 64.486 63.100 -0.030 0.000 0.822 233 P CB -0.126 31.565 31.700 -0.016 0.000 0.784 234 I N -0.754 119.819 120.570 0.004 0.000 2.233 234 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 234 I C 2.722 178.838 176.117 -0.002 0.000 1.093 234 I CA 1.043 62.362 61.300 0.032 0.000 1.380 234 I CB -0.755 37.355 38.000 0.183 0.000 1.067 234 I HN -0.169 nan 8.210 nan 0.000 0.413 235 L N 0.644 121.870 121.223 0.004 0.000 2.046 235 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 235 L C 2.800 179.630 176.870 -0.067 0.000 1.077 235 L CA 1.850 56.675 54.840 -0.025 0.000 0.747 235 L CB -0.743 41.298 42.059 -0.029 0.000 0.896 235 L HN 0.381 nan 8.230 nan 0.000 0.432 236 S N -1.105 114.546 115.700 -0.081 0.000 2.406 236 S HA -0.214 4.255 4.470 -0.001 0.000 0.224 236 S C 1.908 176.425 174.600 -0.139 0.000 1.030 236 S CA 0.671 58.817 58.200 -0.089 0.000 0.958 236 S CB -0.322 62.835 63.200 -0.070 0.000 0.811 236 S HN 0.425 nan 8.310 nan 0.000 0.489 237 Q N -0.003 119.657 119.800 -0.233 0.000 2.135 237 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 237 Q C 0.876 176.595 176.000 -0.468 0.000 0.981 237 Q CA 1.584 57.148 55.803 -0.398 0.000 0.856 237 Q CB -0.177 28.197 28.738 -0.608 0.000 0.902 237 Q HN 0.747 nan 8.270 nan 0.000 0.425 238 Y N -1.322 118.930 120.300 -0.080 0.000 2.467 238 Y HA 0.347 4.897 4.550 -0.000 0.000 0.250 238 Y C 1.045 176.813 175.900 -0.221 0.000 1.155 238 Y CA 0.093 58.097 58.100 -0.159 0.000 1.249 238 Y CB 0.847 39.099 38.460 -0.346 0.000 1.146 238 Y HN 0.195 nan 8.280 nan 0.000 0.524 239 G N 1.369 110.130 108.800 -0.064 0.000 2.298 239 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.287 239 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.287 239 G C -0.327 174.493 174.900 -0.134 0.000 1.075 239 G CA 0.034 45.085 45.100 -0.081 0.000 0.960 239 G HN 0.276 nan 8.290 nan 0.000 0.502 240 L N -0.047 121.084 121.223 -0.154 0.000 2.344 240 L HA 0.731 5.070 4.340 -0.001 0.000 0.272 240 L C 0.493 177.300 176.870 -0.105 0.000 1.035 240 L CA -0.819 53.906 54.840 -0.192 0.000 0.807 240 L CB 2.014 43.936 42.059 -0.227 0.000 1.237 240 L HN 0.168 nan 8.230 nan 0.000 0.442 241 S N 1.985 117.635 115.700 -0.083 0.000 2.500 241 S HA 0.507 4.976 4.470 -0.001 0.000 0.301 241 S C -0.650 173.933 174.600 -0.029 0.000 1.092 241 S CA -0.572 57.598 58.200 -0.050 0.000 1.030 241 S CB 1.967 65.143 63.200 -0.039 0.000 1.031 241 S HN 0.333 nan 8.310 nan 0.000 0.483 242 L N 3.623 124.830 121.223 -0.026 0.000 2.426 242 L HA 0.371 4.710 4.340 -0.001 0.000 0.271 242 L C -0.597 176.278 176.870 0.008 0.000 1.169 242 L CA 0.106 54.940 54.840 -0.010 0.000 0.836 242 L CB 0.643 42.664 42.059 -0.062 0.000 1.112 242 L HN 0.464 nan 8.230 nan 0.000 0.465 243 V N 4.318 124.257 119.914 0.043 0.000 2.488 243 V HA 0.434 4.554 4.120 -0.001 0.000 0.277 243 V C 0.478 176.596 176.094 0.040 0.000 1.046 243 V CA -0.024 62.302 62.300 0.043 0.000 0.986 243 V CB 0.682 32.544 31.823 0.065 0.000 0.989 243 V HN 0.987 nan 8.190 nan 0.000 0.475 244 T N 1.952 116.520 114.554 0.024 0.000 2.916 244 T HA 0.932 5.281 4.350 -0.001 0.000 0.292 244 T C -0.107 174.605 174.700 0.020 0.000 1.064 244 T CA -0.263 61.848 62.100 0.019 0.000 1.011 244 T CB 2.278 71.147 68.868 0.002 0.000 1.152 244 T HN 0.976 nan 8.240 nan 0.000 0.510 245 G N 0.000 108.812 108.800 0.019 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 45.110 45.100 0.016 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925