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 1mk4_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMDIRTITSS DYEMVTSVLN EWWGGRQLKE KLPRLFFEHF QDTSFITSEH DATA SEQUENCE NSMTGFLIGF QSQSDPETAY IHFSGVHPDF RKMQIGKQLY DVFIETVKQR DATA SEQUENCE GCTRVKCVTS PVNKVSIAYH TKLGFDIEKG TKTVNGISVF ANYDGPGQDR DATA SEQUENCE VLFVKNI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.169 175.328 -0.265 0.000 0.993 0 H CA 0.000 55.872 56.048 -0.293 0.000 1.023 0 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 1 M N 0.787 120.294 119.600 -0.155 0.000 2.660 1 M HA 0.497 4.977 4.480 -0.000 0.000 0.281 1 M C -2.680 173.476 176.300 -0.239 0.000 1.131 1 M CA -0.352 54.840 55.300 -0.181 0.000 0.858 1 M CB 3.106 35.665 32.600 -0.068 0.000 1.732 1 M HN 0.821 nan 8.290 nan 0.000 0.516 2 D N 1.109 121.411 120.400 -0.162 0.000 2.622 2 D HA 0.767 5.407 4.640 -0.000 0.000 0.255 2 D C -1.451 174.832 176.300 -0.027 0.000 1.246 2 D CA -0.433 53.501 54.000 -0.109 0.000 0.795 2 D CB 1.387 42.099 40.800 -0.147 0.000 1.369 2 D HN 0.839 nan 8.370 nan 0.000 0.425 3 I N -0.320 120.256 120.570 0.010 0.000 2.533 3 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 3 I C -0.498 175.699 176.117 0.133 0.000 1.056 3 I CA -0.851 60.492 61.300 0.071 0.000 1.057 3 I CB 1.912 39.926 38.000 0.024 0.000 1.240 3 I HN 0.529 nan 8.210 nan 0.000 0.423 4 R N 2.059 122.690 120.500 0.219 0.000 2.764 4 R HA 0.675 5.015 4.340 -0.000 0.000 0.270 4 R C -0.971 175.501 176.300 0.286 0.000 1.014 4 R CA -0.831 55.405 56.100 0.227 0.000 0.904 4 R CB 1.445 31.822 30.300 0.129 0.000 1.236 4 R HN 0.553 nan 8.270 nan 0.000 0.466 5 T N -0.231 114.416 114.554 0.156 0.000 2.899 5 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 5 T C 1.093 175.791 174.700 -0.003 0.000 1.033 5 T CA -0.889 61.170 62.100 -0.067 0.000 1.084 5 T CB 0.474 69.277 68.868 -0.108 0.000 0.979 5 T HN 0.575 nan 8.240 nan 0.000 0.532 6 I N -0.743 119.803 120.570 -0.039 0.000 2.886 6 I HA 0.650 4.820 4.170 -0.000 0.000 0.299 6 I C 0.264 176.426 176.117 0.074 0.000 1.044 6 I CA -0.705 60.632 61.300 0.061 0.000 1.310 6 I CB 1.289 39.335 38.000 0.077 0.000 1.441 6 I HN 0.690 nan 8.210 nan 0.000 0.578 7 T N 1.209 115.840 114.554 0.130 0.000 2.887 7 T HA 0.211 4.561 4.350 -0.000 0.000 0.292 7 T C 0.725 175.524 174.700 0.165 0.000 1.087 7 T CA -0.111 62.051 62.100 0.104 0.000 1.009 7 T CB 1.896 70.805 68.868 0.069 0.000 1.203 7 T HN 0.787 nan 8.240 nan 0.000 0.518 8 S N 0.687 116.448 115.700 0.102 0.000 2.383 8 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 8 S C 2.073 176.717 174.600 0.074 0.000 1.030 8 S CA 2.354 60.611 58.200 0.095 0.000 1.002 8 S CB -0.630 62.568 63.200 -0.002 0.000 0.829 8 S HN 0.818 nan 8.310 nan 0.000 0.467 9 S N 0.469 116.202 115.700 0.056 0.000 2.547 9 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 9 S C 1.084 175.706 174.600 0.038 0.000 0.980 9 S CA 0.781 59.002 58.200 0.035 0.000 0.941 9 S CB -0.319 62.896 63.200 0.026 0.000 0.763 9 S HN 0.472 nan 8.310 nan 0.000 0.532 10 D N 0.271 120.724 120.400 0.088 0.000 2.363 10 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 10 D C 1.191 177.447 176.300 -0.073 0.000 0.994 10 D CA 0.279 54.327 54.000 0.079 0.000 0.890 10 D CB -0.286 40.640 40.800 0.209 0.000 0.906 10 D HN 0.527 nan 8.370 nan 0.000 0.530 11 Y N 2.232 122.294 120.300 -0.398 0.000 2.069 11 Y HA -0.284 4.266 4.550 -0.000 0.000 0.278 11 Y C 2.271 177.865 175.900 -0.512 0.000 1.175 11 Y CA 2.052 59.615 58.100 -0.895 0.000 1.134 11 Y CB -0.081 37.933 38.460 -0.743 0.000 0.965 11 Y HN -0.053 nan 8.280 nan 0.000 0.498 12 E N -0.562 119.433 120.200 -0.340 0.000 2.051 12 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 12 E C 2.362 178.770 176.600 -0.319 0.000 0.991 12 E CA 1.439 57.642 56.400 -0.328 0.000 0.799 12 E CB -0.293 29.337 29.700 -0.118 0.000 0.748 12 E HN 0.487 nan 8.360 nan 0.000 0.449 13 M N 0.815 120.282 119.600 -0.223 0.000 2.065 13 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 13 M C 2.236 178.368 176.300 -0.279 0.000 1.069 13 M CA 1.408 56.596 55.300 -0.188 0.000 1.110 13 M CB -0.475 32.065 32.600 -0.100 0.000 1.328 13 M HN 0.099 nan 8.290 nan 0.000 0.405 14 V N 0.717 120.442 119.914 -0.314 0.000 2.295 14 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 14 V C 2.601 178.388 176.094 -0.512 0.000 1.049 14 V CA 2.357 64.395 62.300 -0.437 0.000 1.024 14 V CB -1.661 29.984 31.823 -0.297 0.000 0.648 14 V HN 0.703 nan 8.190 nan 0.000 0.447 15 T N -1.006 113.236 114.554 -0.519 0.000 2.867 15 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 15 T C 1.979 176.483 174.700 -0.327 0.000 1.057 15 T CA 1.623 63.456 62.100 -0.446 0.000 1.136 15 T CB -0.487 67.991 68.868 -0.650 0.000 0.874 15 T HN 0.620 nan 8.240 nan 0.000 0.466 16 S N 1.273 116.780 115.700 -0.321 0.000 2.377 16 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 16 S C 2.093 176.551 174.600 -0.237 0.000 1.030 16 S CA 0.762 58.829 58.200 -0.222 0.000 0.970 16 S CB -0.983 62.108 63.200 -0.181 0.000 0.830 16 S HN 0.344 nan 8.310 nan 0.000 0.473 17 V N 2.437 122.142 119.914 -0.348 0.000 2.343 17 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 17 V C 2.488 178.155 176.094 -0.713 0.000 1.051 17 V CA 1.772 63.760 62.300 -0.520 0.000 1.036 17 V CB -0.915 30.510 31.823 -0.663 0.000 0.654 17 V HN 0.505 nan 8.190 nan 0.000 0.451 18 L N 0.594 121.468 121.223 -0.582 0.000 2.013 18 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 18 L C 2.431 179.310 176.870 0.016 0.000 1.073 18 L CA 2.568 57.257 54.840 -0.251 0.000 0.753 18 L CB -0.462 41.563 42.059 -0.056 0.000 0.890 18 L HN 0.494 nan 8.230 nan 0.000 0.432 19 N N -0.052 118.639 118.700 -0.016 0.000 2.149 19 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 19 N C 1.701 177.296 175.510 0.141 0.000 1.019 19 N CA 1.786 54.897 53.050 0.102 0.000 0.857 19 N CB -0.002 38.505 38.487 0.034 0.000 0.997 19 N HN 0.438 nan 8.380 nan 0.000 0.426 20 E N -1.167 119.065 120.200 0.053 0.000 2.072 20 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 20 E C 1.528 178.282 176.600 0.256 0.000 0.985 20 E CA 0.849 57.313 56.400 0.108 0.000 0.801 20 E CB -0.237 29.508 29.700 0.075 0.000 0.750 20 E HN 0.500 nan 8.360 nan 0.000 0.452 21 W N 1.037 122.368 121.300 0.051 0.000 2.338 21 W HA -0.187 4.473 4.660 -0.000 0.000 0.304 21 W C 2.071 178.677 176.519 0.144 0.000 1.212 21 W CA 0.332 57.700 57.345 0.038 0.000 1.264 21 W CB -1.349 28.146 29.460 0.058 0.000 1.142 21 W HN 0.314 nan 8.180 nan 0.000 0.512 22 W N 0.482 121.930 121.300 0.245 0.000 2.353 22 W HA -0.036 4.624 4.660 -0.000 0.000 0.319 22 W C 1.792 178.372 176.519 0.102 0.000 1.207 22 W CA 1.889 59.326 57.345 0.154 0.000 1.291 22 W CB -0.453 29.088 29.460 0.135 0.000 1.159 22 W HN 0.140 nan 8.180 nan 0.000 0.478 23 G N 0.974 109.694 108.800 -0.134 0.000 2.160 23 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.251 23 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.251 23 G C -0.016 174.499 174.900 -0.642 0.000 1.008 23 G CA 0.371 45.282 45.100 -0.314 0.000 0.724 23 G HN 0.762 nan 8.290 nan 0.000 0.514 24 G N -0.892 107.274 108.800 -1.057 0.000 3.175 24 G HA2 0.808 4.768 3.960 -0.000 0.000 0.255 24 G HA3 0.808 4.768 3.960 -0.000 0.000 0.255 24 G C 0.285 175.181 174.900 -0.007 0.000 1.352 24 G CA -0.344 44.309 45.100 -0.745 0.000 1.037 24 G HN 0.872 nan 8.290 nan 0.000 0.556 25 R N -0.577 120.041 120.500 0.198 0.000 2.707 25 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 25 R C -0.709 175.760 176.300 0.281 0.000 1.083 25 R CA -0.459 55.760 56.100 0.198 0.000 1.182 25 R CB 0.106 30.496 30.300 0.150 0.000 1.084 25 R HN 0.245 nan 8.270 nan 0.000 0.528 26 Q N 0.811 120.712 119.800 0.168 0.000 2.549 26 Q HA -0.038 4.302 4.340 -0.000 0.000 0.347 26 Q C -0.442 175.629 176.000 0.119 0.000 1.081 26 Q CA 0.729 56.611 55.803 0.132 0.000 1.093 26 Q CB 0.130 28.916 28.738 0.080 0.000 1.067 26 Q HN 0.344 nan 8.270 nan 0.000 0.398 27 L N 2.077 123.347 121.223 0.078 0.000 2.344 27 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 27 L C 0.329 177.184 176.870 -0.024 0.000 1.035 27 L CA -0.711 54.118 54.840 -0.018 0.000 0.807 27 L CB 1.624 43.608 42.059 -0.126 0.000 1.237 27 L HN 0.676 nan 8.230 nan 0.000 0.442 28 K N 2.231 122.604 120.400 -0.044 0.000 2.379 28 K HA 0.063 4.383 4.320 -0.000 0.000 0.284 28 K C -0.174 176.401 176.600 -0.041 0.000 1.044 28 K CA -0.232 56.039 56.287 -0.026 0.000 0.974 28 K CB 0.475 32.962 32.500 -0.022 0.000 0.962 28 K HN 0.477 nan 8.250 nan 0.000 0.474 29 E N 3.786 123.981 120.200 -0.008 0.000 2.585 29 E HA -0.136 4.214 4.350 -0.000 0.000 0.252 29 E C 0.172 176.778 176.600 0.011 0.000 0.981 29 E CA 0.627 57.031 56.400 0.006 0.000 0.943 29 E CB 0.654 30.383 29.700 0.048 0.000 0.923 29 E HN 0.468 nan 8.360 nan 0.000 0.486 30 K N 3.385 123.766 120.400 -0.032 0.000 2.477 30 K HA 0.172 4.492 4.320 -0.000 0.000 0.208 30 K C -0.180 176.489 176.600 0.116 0.000 1.117 30 K CA -0.004 56.275 56.287 -0.013 0.000 1.039 30 K CB 0.631 32.987 32.500 -0.240 0.000 0.937 30 K HN 0.411 nan 8.250 nan 0.000 0.570 31 L N 3.885 125.204 121.223 0.159 0.000 2.581 31 L HA 0.391 4.731 4.340 -0.000 0.000 0.241 31 L C -2.338 174.880 176.870 0.580 0.000 1.265 31 L CA -1.744 53.326 54.840 0.382 0.000 0.954 31 L CB 1.047 43.293 42.059 0.311 0.000 1.269 31 L HN 0.015 nan 8.230 nan 0.000 0.475 32 P HA 0.055 nan 4.420 nan 0.000 0.272 32 P C 0.461 178.028 177.300 0.445 0.000 1.230 32 P CA -0.474 62.866 63.100 0.400 0.000 0.788 32 P CB 1.275 33.118 31.700 0.237 0.000 0.949 33 R N 1.739 122.285 120.500 0.076 0.000 2.139 33 R HA -0.178 4.161 4.340 -0.000 0.000 0.243 33 R C 2.082 178.456 176.300 0.124 0.000 1.145 33 R CA 1.931 57.950 56.100 -0.134 0.000 0.976 33 R CB -1.861 28.123 30.300 -0.526 0.000 0.866 33 R HN 0.559 nan 8.270 nan 0.000 0.449 34 L N -2.171 119.078 121.223 0.044 0.000 2.129 34 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 34 L C 1.862 178.765 176.870 0.055 0.000 1.087 34 L CA 1.780 56.617 54.840 -0.004 0.000 0.757 34 L CB -1.066 40.915 42.059 -0.129 0.000 0.896 34 L HN -0.033 nan 8.230 nan 0.000 0.434 35 F N -0.414 119.746 119.950 0.351 0.000 2.186 35 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 35 F C 1.971 177.900 175.800 0.215 0.000 1.090 35 F CA 1.313 59.549 58.000 0.394 0.000 1.307 35 F CB -0.747 38.437 39.000 0.306 0.000 1.019 35 F HN 0.022 nan 8.300 nan 0.000 0.489 36 F N -0.296 119.843 119.950 0.315 0.000 2.558 36 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 36 F C 2.182 177.983 175.800 0.002 0.000 1.119 36 F CA 0.799 58.905 58.000 0.178 0.000 1.451 36 F CB -0.430 38.679 39.000 0.182 0.000 1.091 36 F HN -0.041 nan 8.300 nan 0.000 0.563 37 E N -1.228 118.984 120.200 0.020 0.000 2.307 37 E HA -0.035 4.314 4.350 -0.000 0.000 0.195 37 E C 1.556 177.796 176.600 -0.599 0.000 0.975 37 E CA 1.056 57.260 56.400 -0.326 0.000 0.878 37 E CB -0.115 29.275 29.700 -0.516 0.000 0.845 37 E HN 0.306 nan 8.360 nan 0.000 0.488 38 H N -1.536 117.369 119.070 -0.275 0.000 2.986 38 H HA 0.231 4.787 4.556 -0.000 0.000 0.267 38 H C -0.271 174.564 175.328 -0.821 0.000 1.072 38 H CA 0.163 55.842 56.048 -0.614 0.000 1.202 38 H CB 0.509 29.723 29.762 -0.913 0.000 1.535 38 H HN 0.112 nan 8.280 nan 0.000 0.522 39 F N 0.942 120.976 119.950 0.140 0.000 2.790 39 F HA 0.266 4.793 4.527 -0.000 0.000 0.371 39 F C 1.549 177.397 175.800 0.080 0.000 1.293 39 F CA -0.385 57.713 58.000 0.162 0.000 1.205 39 F CB 0.462 39.642 39.000 0.301 0.000 1.047 39 F HN -0.093 nan 8.300 nan 0.000 0.510 40 Q N 0.103 119.961 119.800 0.097 0.000 2.124 40 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 40 Q C 0.931 176.884 176.000 -0.078 0.000 0.977 40 Q CA 1.554 57.361 55.803 0.006 0.000 0.850 40 Q CB -0.014 28.718 28.738 -0.011 0.000 0.901 40 Q HN 0.373 nan 8.270 nan 0.000 0.429 41 D N 0.335 120.723 120.400 -0.019 0.000 2.348 41 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 41 D C 1.227 177.462 176.300 -0.108 0.000 0.970 41 D CA 1.351 55.321 54.000 -0.049 0.000 0.889 41 D CB 0.150 40.969 40.800 0.032 0.000 0.912 41 D HN 0.360 nan 8.370 nan 0.000 0.524 42 T N -2.907 111.614 114.554 -0.054 0.000 3.252 42 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 42 T C 0.238 174.972 174.700 0.057 0.000 1.013 42 T CA -0.538 61.609 62.100 0.080 0.000 0.914 42 T CB 0.372 69.413 68.868 0.288 0.000 1.131 42 T HN -0.266 nan 8.240 nan 0.000 0.529 43 S N 0.821 116.261 115.700 -0.433 0.000 2.521 43 S HA 0.819 5.289 4.470 -0.000 0.000 0.295 43 S C -1.334 172.892 174.600 -0.624 0.000 1.098 43 S CA -0.645 57.405 58.200 -0.250 0.000 0.999 43 S CB 1.101 64.269 63.200 -0.052 0.000 1.034 43 S HN 0.388 nan 8.310 nan 0.000 0.483 44 F N 1.200 121.238 119.950 0.147 0.000 2.620 44 F HA 0.674 5.201 4.527 -0.000 0.000 0.320 44 F C -0.305 175.594 175.800 0.166 0.000 1.069 44 F CA -0.968 57.116 58.000 0.139 0.000 0.953 44 F CB 1.282 40.355 39.000 0.123 0.000 1.322 44 F HN 0.298 nan 8.300 nan 0.000 0.479 45 I N 1.074 121.855 120.570 0.351 0.000 2.499 45 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 45 I C -0.800 175.445 176.117 0.213 0.000 1.048 45 I CA -0.585 60.883 61.300 0.280 0.000 1.062 45 I CB 2.510 40.640 38.000 0.217 0.000 1.238 45 I HN 0.678 nan 8.210 nan 0.000 0.426 46 T N 1.858 116.517 114.554 0.175 0.000 2.895 46 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 46 T C -0.244 174.493 174.700 0.062 0.000 1.014 46 T CA -0.669 61.483 62.100 0.087 0.000 1.037 46 T CB 1.790 70.680 68.868 0.037 0.000 1.006 46 T HN 0.651 nan 8.240 nan 0.000 0.468 47 S N 0.944 116.654 115.700 0.016 0.000 2.625 47 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 47 S C -1.658 172.932 174.600 -0.016 0.000 1.161 47 S CA -1.088 57.120 58.200 0.013 0.000 0.820 47 S CB 1.915 65.151 63.200 0.060 0.000 1.137 47 S HN 0.838 nan 8.310 nan 0.000 0.470 48 E N 0.591 120.806 120.200 0.025 0.000 2.278 48 E HA 0.388 4.738 4.350 -0.000 0.000 0.272 48 E C -1.246 175.440 176.600 0.144 0.000 0.890 48 E CA -0.833 55.581 56.400 0.023 0.000 0.770 48 E CB 0.864 30.589 29.700 0.041 0.000 1.212 48 E HN 0.772 nan 8.360 nan 0.000 0.415 49 H N 2.253 121.533 119.070 0.350 0.000 2.713 49 H HA -0.187 4.369 4.556 -0.000 0.000 0.311 49 H C -0.138 175.289 175.328 0.166 0.000 1.175 49 H CA 1.019 57.166 56.048 0.165 0.000 1.143 49 H CB -1.472 28.330 29.762 0.066 0.000 1.434 49 H HN 0.794 nan 8.280 nan 0.000 0.418 50 N N -1.913 116.970 118.700 0.305 0.000 2.828 50 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 50 N C -0.799 174.805 175.510 0.156 0.000 1.044 50 N CA 1.461 54.633 53.050 0.202 0.000 0.851 50 N CB -0.636 37.955 38.487 0.174 0.000 1.136 50 N HN 0.430 nan 8.380 nan 0.000 0.572 51 S N 0.180 115.979 115.700 0.164 0.000 2.449 51 S HA 0.427 4.897 4.470 -0.000 0.000 0.310 51 S C 0.126 174.809 174.600 0.140 0.000 1.096 51 S CA -0.704 57.589 58.200 0.154 0.000 1.095 51 S CB 1.598 64.900 63.200 0.170 0.000 1.007 51 S HN 0.286 nan 8.310 nan 0.000 0.474 52 M N 3.448 123.152 119.600 0.174 0.000 2.252 52 M HA 0.042 4.522 4.480 -0.000 0.000 0.348 52 M C 1.006 177.478 176.300 0.287 0.000 1.334 52 M CA 0.753 56.182 55.300 0.216 0.000 1.071 52 M CB 0.421 33.154 32.600 0.222 0.000 1.763 52 M HN 0.839 nan 8.290 nan 0.000 0.452 53 T N 0.699 115.315 114.554 0.104 0.000 2.975 53 T HA 0.543 4.893 4.350 -0.000 0.000 0.257 53 T C 0.425 175.101 174.700 -0.040 0.000 1.003 53 T CA 0.101 62.056 62.100 -0.241 0.000 0.932 53 T CB 0.369 68.772 68.868 -0.776 0.000 1.087 53 T HN 0.825 nan 8.240 nan 0.000 0.512 54 G N 1.054 110.026 108.800 0.286 0.000 2.489 54 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 54 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 54 G C -1.935 173.204 174.900 0.398 0.000 1.487 54 G CA -0.884 44.404 45.100 0.313 0.000 0.795 54 G HN 0.593 nan 8.290 nan 0.000 0.513 55 F N -1.080 118.977 119.950 0.178 0.000 2.693 55 F HA 0.893 5.420 4.527 -0.000 0.000 0.309 55 F C -1.793 174.043 175.800 0.060 0.000 1.129 55 F CA -1.501 56.575 58.000 0.127 0.000 0.948 55 F CB 1.961 41.029 39.000 0.113 0.000 1.315 55 F HN 0.648 nan 8.300 nan 0.000 0.447 56 L N 3.561 124.865 121.223 0.136 0.000 2.493 56 L HA 0.670 5.010 4.340 -0.000 0.000 0.265 56 L C -2.005 174.914 176.870 0.082 0.000 0.954 56 L CA -0.708 54.104 54.840 -0.047 0.000 0.844 56 L CB 1.756 43.767 42.059 -0.081 0.000 1.302 56 L HN 0.682 nan 8.230 nan 0.000 0.405 57 I N 4.260 124.838 120.570 0.012 0.000 2.389 57 I HA 0.769 4.939 4.170 -0.000 0.000 0.288 57 I C 0.456 176.540 176.117 -0.055 0.000 0.999 57 I CA -0.295 61.029 61.300 0.040 0.000 1.129 57 I CB 0.866 38.907 38.000 0.068 0.000 1.288 57 I HN 0.742 nan 8.210 nan 0.000 0.444 58 G N 5.661 114.483 108.800 0.036 0.000 2.682 58 G HA2 0.830 4.789 3.960 -0.000 0.000 0.290 58 G HA3 0.830 4.789 3.960 -0.000 0.000 0.290 58 G C -1.641 173.442 174.900 0.304 0.000 1.425 58 G CA -0.494 44.573 45.100 -0.055 0.000 0.807 58 G HN 0.439 nan 8.290 nan 0.000 0.482 59 F N -2.373 117.758 119.950 0.302 0.000 2.773 59 F HA 0.742 5.268 4.527 -0.000 0.000 0.314 59 F C -0.843 175.094 175.800 0.229 0.000 1.160 59 F CA -1.401 56.712 58.000 0.188 0.000 0.920 59 F CB 1.690 40.495 39.000 -0.324 0.000 1.323 59 F HN 0.639 nan 8.300 nan 0.000 0.457 60 Q N 1.586 121.677 119.800 0.486 0.000 2.256 60 Q HA 0.451 4.791 4.340 -0.000 0.000 0.254 60 Q C -0.247 176.014 176.000 0.435 0.000 0.916 60 Q CA -0.616 55.385 55.803 0.331 0.000 0.932 60 Q CB 1.569 30.434 28.738 0.212 0.000 1.207 60 Q HN 0.909 nan 8.270 nan 0.000 0.426 61 S N 2.667 118.565 115.700 0.330 0.000 2.560 61 S HA -0.034 4.436 4.470 -0.000 0.000 0.284 61 S C 0.649 175.359 174.600 0.184 0.000 1.327 61 S CA 0.251 58.624 58.200 0.289 0.000 1.055 61 S CB 0.882 64.198 63.200 0.193 0.000 0.868 61 S HN 0.871 nan 8.310 nan 0.000 0.506 62 Q N 2.091 121.968 119.800 0.129 0.000 2.259 62 Q HA 0.005 4.344 4.340 -0.000 0.000 0.201 62 Q C 2.053 178.085 176.000 0.054 0.000 0.938 62 Q CA 1.103 56.953 55.803 0.079 0.000 0.872 62 Q CB 0.067 28.831 28.738 0.044 0.000 0.971 62 Q HN 0.932 nan 8.270 nan 0.000 0.494 63 S N -0.395 115.333 115.700 0.046 0.000 2.528 63 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 63 S C 0.298 174.925 174.600 0.044 0.000 0.985 63 S CA 0.358 58.579 58.200 0.034 0.000 0.914 63 S CB 0.350 63.562 63.200 0.020 0.000 0.776 63 S HN 0.130 nan 8.310 nan 0.000 0.526 64 D N 1.160 121.597 120.400 0.062 0.000 2.735 64 D HA 0.410 5.050 4.640 -0.000 0.000 0.291 64 D C -2.372 173.974 176.300 0.077 0.000 1.205 64 D CA -2.163 51.875 54.000 0.064 0.000 0.777 64 D CB 1.085 41.926 40.800 0.068 0.000 1.234 64 D HN -0.099 nan 8.370 nan 0.000 0.520 65 P HA -0.176 nan 4.420 nan 0.000 0.218 65 P C 0.667 178.006 177.300 0.065 0.000 1.147 65 P CA 1.157 64.299 63.100 0.071 0.000 0.827 65 P CB 0.263 31.996 31.700 0.054 0.000 0.778 66 E N -1.715 118.519 120.200 0.055 0.000 2.482 66 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 66 E C 0.072 176.706 176.600 0.057 0.000 1.047 66 E CA 0.528 56.956 56.400 0.046 0.000 0.869 66 E CB -0.235 29.488 29.700 0.037 0.000 0.836 66 E HN 0.248 nan 8.360 nan 0.000 0.520 67 T N 1.080 115.682 114.554 0.080 0.000 2.794 67 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 67 T C -0.415 174.363 174.700 0.131 0.000 0.987 67 T CA -0.593 61.569 62.100 0.104 0.000 0.993 67 T CB 1.627 70.565 68.868 0.117 0.000 0.939 67 T HN 0.042 nan 8.240 nan 0.000 0.449 68 A N 2.981 125.885 122.820 0.141 0.000 2.320 68 A HA 0.777 5.097 4.320 -0.000 0.000 0.334 68 A C -1.502 176.207 177.584 0.208 0.000 1.147 68 A CA -0.671 51.474 52.037 0.180 0.000 0.820 68 A CB 0.859 19.951 19.000 0.153 0.000 1.218 68 A HN 0.862 nan 8.150 nan 0.000 0.482 69 Y N 1.348 121.586 120.300 -0.103 0.000 2.406 69 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 69 Y C -0.922 174.666 175.900 -0.519 0.000 0.975 69 Y CA -0.726 57.163 58.100 -0.352 0.000 1.056 69 Y CB 1.467 39.546 38.460 -0.634 0.000 1.210 69 Y HN 0.564 nan 8.280 nan 0.000 0.448 70 I N 6.363 126.402 120.570 -0.885 0.000 2.312 70 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 70 I C 0.930 176.584 176.117 -0.771 0.000 1.008 70 I CA -0.223 60.566 61.300 -0.850 0.000 1.226 70 I CB 1.178 38.663 38.000 -0.859 0.000 1.371 70 I HN 0.840 nan 8.210 nan 0.000 0.468 71 H N 6.740 125.534 119.070 -0.461 0.000 2.399 71 H HA 0.154 4.710 4.556 -0.000 0.000 0.300 71 H C -0.690 174.642 175.328 0.007 0.000 1.048 71 H CA 0.760 56.727 56.048 -0.135 0.000 1.370 71 H CB 0.855 30.581 29.762 -0.061 0.000 1.428 71 H HN 0.446 nan 8.280 nan 0.000 0.534 72 F N 0.750 120.478 119.950 -0.371 0.000 2.650 72 F HA 0.332 4.859 4.527 -0.000 0.000 0.310 72 F C -1.312 174.329 175.800 -0.265 0.000 1.112 72 F CA -0.624 57.179 58.000 -0.328 0.000 0.986 72 F CB 1.778 40.581 39.000 -0.328 0.000 1.285 72 F HN 0.085 nan 8.300 nan 0.000 0.440 73 S N 2.724 117.844 115.700 -0.967 0.000 2.556 73 S HA 0.999 5.469 4.470 -0.000 0.000 0.271 73 S C -0.921 172.903 174.600 -1.293 0.000 1.135 73 S CA -0.352 57.249 58.200 -0.997 0.000 0.858 73 S CB 1.896 64.858 63.200 -0.396 0.000 1.114 73 S HN 1.361 nan 8.310 nan 0.000 0.468 74 G N 0.106 108.132 108.800 -1.291 0.000 2.718 74 G HA2 0.634 4.594 3.960 -0.000 0.000 0.295 74 G HA3 0.634 4.594 3.960 -0.000 0.000 0.295 74 G C -1.867 172.875 174.900 -0.263 0.000 1.421 74 G CA -0.712 43.996 45.100 -0.654 0.000 0.902 74 G HN 1.034 nan 8.290 nan 0.000 0.501 75 V N 0.557 120.322 119.914 -0.248 0.000 2.789 75 V HA 0.376 4.496 4.120 -0.000 0.000 0.311 75 V C -0.100 175.475 176.094 -0.865 0.000 1.073 75 V CA -0.976 61.084 62.300 -0.400 0.000 0.921 75 V CB 1.794 33.418 31.823 -0.331 0.000 1.009 75 V HN 0.974 nan 8.190 nan 0.000 0.426 76 H N 7.157 125.426 119.070 -1.335 0.000 3.094 76 H HA 0.057 4.613 4.556 -0.000 0.000 0.320 76 H C -1.292 173.645 175.328 -0.653 0.000 1.000 76 H CA -0.477 54.649 56.048 -1.538 0.000 1.413 76 H CB 1.280 30.543 29.762 -0.831 0.000 1.405 76 H HN 0.413 nan 8.280 nan 0.000 0.586 77 P HA -0.201 nan 4.420 nan 0.000 0.218 77 P C 0.446 177.755 177.300 0.015 0.000 1.146 77 P CA 1.261 64.227 63.100 -0.224 0.000 0.813 77 P CB 0.410 31.974 31.700 -0.227 0.000 0.778 78 D N -1.307 119.276 120.400 0.305 0.000 2.363 78 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 78 D C 0.419 176.679 176.300 -0.065 0.000 0.994 78 D CA 0.619 54.707 54.000 0.146 0.000 0.890 78 D CB -0.318 40.571 40.800 0.149 0.000 0.906 78 D HN 0.196 nan 8.370 nan 0.000 0.530 79 F N 1.257 121.163 119.950 -0.072 0.000 2.458 79 F HA 0.331 4.858 4.527 -0.000 0.000 0.330 79 F C 0.898 176.623 175.800 -0.124 0.000 1.082 79 F CA -1.390 56.546 58.000 -0.108 0.000 0.995 79 F CB 0.868 39.792 39.000 -0.126 0.000 1.170 79 F HN -0.298 nan 8.300 nan 0.000 0.478 80 R N 2.165 122.693 120.500 0.046 0.000 2.389 80 R HA 0.235 4.575 4.340 -0.000 0.000 0.295 80 R C 0.268 176.546 176.300 -0.037 0.000 1.075 80 R CA -0.326 55.762 56.100 -0.019 0.000 1.005 80 R CB 0.128 30.410 30.300 -0.029 0.000 0.987 80 R HN 0.761 nan 8.270 nan 0.000 0.452 81 K N 1.688 122.021 120.400 -0.111 0.000 2.044 81 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 81 K C 1.431 177.985 176.600 -0.076 0.000 1.049 81 K CA 1.657 57.818 56.287 -0.210 0.000 0.927 81 K CB -0.050 32.221 32.500 -0.382 0.000 0.713 81 K HN 0.385 nan 8.250 nan 0.000 0.443 82 M N 1.027 120.626 119.600 -0.002 0.000 2.740 82 M HA -0.043 4.437 4.480 -0.000 0.000 0.230 82 M C 1.551 177.854 176.300 0.005 0.000 1.100 82 M CA 1.073 56.392 55.300 0.031 0.000 1.047 82 M CB 0.016 32.619 32.600 0.004 0.000 1.652 82 M HN 0.208 nan 8.290 nan 0.000 0.528 83 Q N 0.128 119.931 119.800 0.004 0.000 2.627 83 Q HA 0.129 4.469 4.340 -0.000 0.000 0.201 83 Q C 1.893 177.904 176.000 0.018 0.000 0.912 83 Q CA 0.512 56.324 55.803 0.015 0.000 0.877 83 Q CB 0.431 29.189 28.738 0.033 0.000 1.125 83 Q HN 0.283 nan 8.270 nan 0.000 0.637 84 I N 0.801 121.381 120.570 0.016 0.000 2.233 84 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 84 I C 2.317 178.425 176.117 -0.014 0.000 1.093 84 I CA 1.540 62.834 61.300 -0.011 0.000 1.380 84 I CB -1.663 36.298 38.000 -0.064 0.000 1.067 84 I HN 0.262 nan 8.210 nan 0.000 0.413 85 G N 0.961 109.736 108.800 -0.041 0.000 2.421 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 85 G C 1.805 176.766 174.900 0.102 0.000 1.171 85 G CA 0.935 46.034 45.100 -0.001 0.000 0.775 85 G HN 0.360 nan 8.290 nan 0.000 0.543 86 K N 0.074 120.504 120.400 0.050 0.000 2.103 86 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 86 K C 2.477 179.113 176.600 0.060 0.000 1.048 86 K CA 1.677 57.976 56.287 0.019 0.000 0.930 86 K CB -0.190 32.300 32.500 -0.017 0.000 0.716 86 K HN 0.471 nan 8.250 nan 0.000 0.444 87 Q N 0.494 120.317 119.800 0.040 0.000 2.046 87 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 87 Q C 2.140 178.149 176.000 0.015 0.000 0.975 87 Q CA 1.333 57.145 55.803 0.015 0.000 0.836 87 Q CB -0.015 28.722 28.738 -0.002 0.000 0.896 87 Q HN 0.359 nan 8.270 nan 0.000 0.428 88 L N -0.511 120.748 121.223 0.061 0.000 2.017 88 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 88 L C 2.237 179.165 176.870 0.096 0.000 1.073 88 L CA 1.205 56.077 54.840 0.054 0.000 0.745 88 L CB -0.489 41.634 42.059 0.107 0.000 0.894 88 L HN 0.308 nan 8.230 nan 0.000 0.432 89 Y N 0.216 120.514 120.300 -0.003 0.000 2.224 89 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 89 Y C 2.465 178.405 175.900 0.067 0.000 1.146 89 Y CA 1.188 59.320 58.100 0.053 0.000 1.182 89 Y CB -0.458 38.023 38.460 0.034 0.000 0.983 89 Y HN 0.228 nan 8.280 nan 0.000 0.524 90 D N -0.871 119.613 120.400 0.139 0.000 2.144 90 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 90 D C 2.359 178.639 176.300 -0.033 0.000 0.978 90 D CA 1.154 55.180 54.000 0.043 0.000 0.833 90 D CB -0.330 40.475 40.800 0.008 0.000 0.961 90 D HN 0.152 nan 8.370 nan 0.000 0.470 91 V N 0.782 120.623 119.914 -0.122 0.000 2.427 91 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 91 V C 2.108 178.018 176.094 -0.306 0.000 1.051 91 V CA 1.002 63.124 62.300 -0.298 0.000 1.048 91 V CB -0.517 30.975 31.823 -0.552 0.000 0.666 91 V HN 0.084 nan 8.190 nan 0.000 0.456 92 F N 0.573 120.325 119.950 -0.331 0.000 2.102 92 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 92 F C 2.201 177.991 175.800 -0.016 0.000 1.105 92 F CA 1.667 59.625 58.000 -0.070 0.000 1.239 92 F CB -0.171 38.793 39.000 -0.059 0.000 0.991 92 F HN 0.018 nan 8.300 nan 0.000 0.474 93 I N 0.856 121.434 120.570 0.014 0.000 2.226 93 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 93 I C 2.457 178.501 176.117 -0.122 0.000 1.100 93 I CA 1.770 63.031 61.300 -0.064 0.000 1.374 93 I CB -1.554 36.466 38.000 0.033 0.000 1.057 93 I HN 0.377 nan 8.210 nan 0.000 0.413 94 E N 0.588 120.733 120.200 -0.092 0.000 2.077 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 94 E C 2.016 178.567 176.600 -0.082 0.000 0.989 94 E CA 2.007 58.361 56.400 -0.076 0.000 0.800 94 E CB 0.137 29.798 29.700 -0.066 0.000 0.746 94 E HN 0.418 nan 8.360 nan 0.000 0.452 95 T N 0.915 115.408 114.554 -0.100 0.000 2.737 95 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 95 T C 1.990 176.615 174.700 -0.125 0.000 1.038 95 T CA 1.687 63.755 62.100 -0.054 0.000 1.144 95 T CB -0.260 68.661 68.868 0.088 0.000 0.866 95 T HN 0.313 nan 8.240 nan 0.000 0.434 96 V N 0.127 119.866 119.914 -0.291 0.000 2.809 96 V HA 0.048 4.168 4.120 -0.000 0.000 0.256 96 V C 2.026 178.040 176.094 -0.133 0.000 1.080 96 V CA 1.201 63.342 62.300 -0.264 0.000 1.102 96 V CB -0.749 30.793 31.823 -0.469 0.000 0.705 96 V HN 0.333 nan 8.190 nan 0.000 0.475 97 K N 0.221 120.553 120.400 -0.113 0.000 2.211 97 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 97 K C 2.248 178.825 176.600 -0.040 0.000 1.050 97 K CA 1.555 57.805 56.287 -0.063 0.000 0.945 97 K CB -0.186 32.282 32.500 -0.054 0.000 0.732 97 K HN 0.580 nan 8.250 nan 0.000 0.451 98 Q N -0.030 119.747 119.800 -0.039 0.000 2.472 98 Q HA -0.017 4.323 4.340 -0.000 0.000 0.208 98 Q C 1.126 177.122 176.000 -0.008 0.000 0.958 98 Q CA 0.614 56.407 55.803 -0.017 0.000 0.932 98 Q CB 0.302 29.035 28.738 -0.008 0.000 1.007 98 Q HN 0.191 nan 8.270 nan 0.000 0.508 99 R N -1.107 119.385 120.500 -0.014 0.000 2.362 99 R HA 0.141 4.481 4.340 -0.000 0.000 0.227 99 R C 0.779 177.083 176.300 0.008 0.000 0.905 99 R CA 0.527 56.630 56.100 0.004 0.000 1.067 99 R CB 0.912 31.218 30.300 0.009 0.000 1.078 99 R HN 0.268 nan 8.270 nan 0.000 0.516 100 G N 0.721 109.520 108.800 -0.002 0.000 2.159 100 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 100 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 100 G C 0.201 175.104 174.900 0.005 0.000 0.986 100 G CA -0.354 44.749 45.100 0.004 0.000 0.651 100 G HN 0.315 nan 8.290 nan 0.000 0.523 101 C N 1.454 120.751 119.300 -0.004 0.000 2.593 101 C HA 0.610 5.070 4.460 -0.000 0.000 0.409 101 C C 1.883 176.870 174.990 -0.005 0.000 1.304 101 C CA 0.806 59.825 59.018 0.002 0.000 2.007 101 C CB 0.689 28.422 27.740 -0.011 0.000 2.614 101 C HN 0.775 nan 8.230 nan 0.000 0.585 102 T N -0.917 113.641 114.554 0.007 0.000 3.040 102 T HA 0.226 4.575 4.350 -0.000 0.000 0.266 102 T C 0.169 174.869 174.700 -0.000 0.000 1.005 102 T CA -0.368 61.732 62.100 -0.001 0.000 0.906 102 T CB 0.064 68.934 68.868 0.004 0.000 1.082 102 T HN 0.903 nan 8.240 nan 0.000 0.531 103 R N -0.741 119.769 120.500 0.016 0.000 2.692 103 R HA 0.805 5.145 4.340 -0.000 0.000 0.269 103 R C -2.360 173.977 176.300 0.063 0.000 1.030 103 R CA -0.999 55.114 56.100 0.022 0.000 0.882 103 R CB 1.803 32.125 30.300 0.036 0.000 1.250 103 R HN 0.048 nan 8.270 nan 0.000 0.465 104 V N 1.182 121.144 119.914 0.080 0.000 2.789 104 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 104 V C -1.381 174.872 176.094 0.264 0.000 1.073 104 V CA -0.622 61.787 62.300 0.183 0.000 0.921 104 V CB 2.224 34.187 31.823 0.234 0.000 1.009 104 V HN 0.869 nan 8.190 nan 0.000 0.426 105 K N 4.836 125.367 120.400 0.218 0.000 2.400 105 K HA 0.932 5.252 4.320 -0.000 0.000 0.246 105 K C -1.262 175.261 176.600 -0.127 0.000 0.995 105 K CA -0.441 55.953 56.287 0.177 0.000 0.840 105 K CB 2.087 34.715 32.500 0.213 0.000 1.293 105 K HN 1.049 nan 8.250 nan 0.000 0.445 106 C N -1.881 117.311 119.300 -0.179 0.000 3.216 106 C HA 0.757 5.217 4.460 -0.000 0.000 0.346 106 C C -0.952 173.936 174.990 -0.170 0.000 1.384 106 C CA -0.984 57.755 59.018 -0.466 0.000 1.208 106 C CB 0.199 27.615 27.740 -0.540 0.000 1.483 106 C HN 0.757 nan 8.230 nan 0.000 0.453 107 V N -1.922 117.911 119.914 -0.135 0.000 3.160 107 V HA 1.010 5.130 4.120 -0.000 0.000 0.310 107 V C -0.617 175.452 176.094 -0.041 0.000 1.181 107 V CA 0.084 62.306 62.300 -0.129 0.000 1.047 107 V CB 1.360 33.163 31.823 -0.033 0.000 1.068 107 V HN 1.720 nan 8.190 nan 0.000 0.441 108 T N -0.010 114.490 114.554 -0.089 0.000 2.718 108 T HA 0.490 4.839 4.350 -0.000 0.000 0.306 108 T C -0.853 173.835 174.700 -0.019 0.000 1.485 108 T CA 0.291 62.405 62.100 0.024 0.000 0.997 108 T CB 1.821 70.796 68.868 0.177 0.000 1.504 108 T HN 1.652 nan 8.240 nan 0.000 0.497 109 S N 1.643 117.358 115.700 0.024 0.000 2.565 109 S HA 0.410 4.880 4.470 -0.000 0.000 0.276 109 S C -1.351 173.259 174.600 0.017 0.000 1.326 109 S CA -1.393 56.818 58.200 0.018 0.000 1.045 109 S CB 0.998 64.215 63.200 0.028 0.000 0.918 109 S HN 0.571 nan 8.310 nan 0.000 0.505 110 P HA -0.059 nan 4.420 nan 0.000 0.225 110 P C 1.176 178.496 177.300 0.033 0.000 1.148 110 P CA 0.951 64.057 63.100 0.009 0.000 0.779 110 P CB -0.294 31.408 31.700 0.003 0.000 0.780 111 V N -4.211 115.726 119.914 0.038 0.000 3.647 111 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 111 V C 0.932 177.060 176.094 0.057 0.000 1.314 111 V CA 0.067 62.394 62.300 0.045 0.000 1.125 111 V CB -1.310 30.539 31.823 0.043 0.000 0.907 111 V HN -0.062 nan 8.190 nan 0.000 0.434 112 N N 2.074 120.812 118.700 0.064 0.000 2.807 112 N HA 0.199 4.939 4.740 -0.000 0.000 0.259 112 N C 0.937 176.504 175.510 0.094 0.000 1.149 112 N CA 0.172 53.268 53.050 0.077 0.000 1.042 112 N CB 0.576 39.111 38.487 0.079 0.000 1.367 112 N HN 0.503 nan 8.380 nan 0.000 0.516 113 K N 0.747 121.194 120.400 0.079 0.000 2.148 113 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 113 K C 1.544 178.188 176.600 0.073 0.000 1.050 113 K CA 0.786 57.120 56.287 0.078 0.000 0.942 113 K CB 0.306 32.841 32.500 0.059 0.000 0.724 113 K HN 0.204 nan 8.250 nan 0.000 0.446 114 V N 0.825 120.776 119.914 0.060 0.000 2.295 114 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 114 V C 2.422 178.539 176.094 0.039 0.000 1.049 114 V CA 2.110 64.429 62.300 0.032 0.000 1.024 114 V CB -0.344 31.488 31.823 0.015 0.000 0.648 114 V HN 0.369 nan 8.190 nan 0.000 0.447 115 S N -0.624 115.125 115.700 0.082 0.000 2.371 115 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 115 S C 1.924 176.659 174.600 0.226 0.000 1.029 115 S CA 1.394 59.690 58.200 0.159 0.000 0.978 115 S CB -0.329 63.008 63.200 0.229 0.000 0.833 115 S HN 0.505 nan 8.310 nan 0.000 0.466 116 I N 1.709 122.428 120.570 0.249 0.000 2.226 116 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 116 I C 2.832 179.016 176.117 0.112 0.000 1.100 116 I CA 1.174 62.652 61.300 0.297 0.000 1.374 116 I CB -0.572 37.580 38.000 0.254 0.000 1.057 116 I HN 0.389 nan 8.210 nan 0.000 0.413 117 A N 0.287 123.149 122.820 0.071 0.000 1.877 117 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 117 A C 2.314 179.876 177.584 -0.037 0.000 1.186 117 A CA 1.637 53.687 52.037 0.022 0.000 0.620 117 A CB -1.099 17.917 19.000 0.025 0.000 0.822 117 A HN 0.501 nan 8.150 nan 0.000 0.443 118 Y N 0.548 120.716 120.300 -0.221 0.000 2.097 118 Y HA -0.282 4.267 4.550 -0.000 0.000 0.282 118 Y C 2.542 178.132 175.900 -0.517 0.000 1.152 118 Y CA 2.278 60.145 58.100 -0.389 0.000 1.136 118 Y CB -0.596 37.556 38.460 -0.513 0.000 0.975 118 Y HN 0.506 nan 8.280 nan 0.000 0.498 119 H N -1.330 117.364 119.070 -0.626 0.000 2.389 119 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 119 H C 2.117 177.197 175.328 -0.414 0.000 1.081 119 H CA 1.823 57.331 56.048 -0.900 0.000 1.345 119 H CB -0.540 28.166 29.762 -1.759 0.000 1.393 119 H HN 0.360 nan 8.280 nan 0.000 0.520 120 T N 0.872 115.326 114.554 -0.167 0.000 2.777 120 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 120 T C 2.094 176.759 174.700 -0.059 0.000 1.040 120 T CA 1.441 63.529 62.100 -0.021 0.000 1.141 120 T CB 0.032 68.917 68.868 0.028 0.000 0.868 120 T HN 0.135 nan 8.240 nan 0.000 0.444 121 K N 1.195 121.515 120.400 -0.132 0.000 2.147 121 K HA 0.107 4.426 4.320 -0.000 0.000 0.205 121 K C 1.810 178.309 176.600 -0.169 0.000 1.049 121 K CA 1.018 57.224 56.287 -0.135 0.000 0.936 121 K CB -0.570 31.843 32.500 -0.144 0.000 0.722 121 K HN 0.307 nan 8.250 nan 0.000 0.446 122 L N -1.110 119.961 121.223 -0.252 0.000 2.552 122 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 122 L C 1.110 177.921 176.870 -0.098 0.000 1.146 122 L CA 0.671 55.386 54.840 -0.208 0.000 0.858 122 L CB -0.161 41.717 42.059 -0.303 0.000 0.969 122 L HN 0.610 nan 8.230 nan 0.000 0.451 123 G N -1.041 107.730 108.800 -0.049 0.000 2.179 123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 123 G C 0.113 174.975 174.900 -0.063 0.000 0.990 123 G CA -0.649 44.406 45.100 -0.075 0.000 0.646 123 G HN 0.111 nan 8.290 nan 0.000 0.517 124 F N 2.182 122.089 119.950 -0.072 0.000 2.471 124 F HA 0.459 4.986 4.527 -0.000 0.000 0.353 124 F C 0.963 176.803 175.800 0.066 0.000 1.113 124 F CA -0.088 57.911 58.000 -0.002 0.000 1.262 124 F CB 0.602 39.575 39.000 -0.044 0.000 1.146 124 F HN -0.030 nan 8.300 nan 0.000 0.578 125 D N 2.095 122.660 120.400 0.274 0.000 2.437 125 D HA 0.497 5.137 4.640 -0.000 0.000 0.259 125 D C -0.248 176.228 176.300 0.293 0.000 1.118 125 D CA -0.158 53.969 54.000 0.212 0.000 1.017 125 D CB 1.692 42.566 40.800 0.124 0.000 1.120 125 D HN 0.219 nan 8.370 nan 0.000 0.541 126 I N 0.736 121.423 120.570 0.195 0.000 2.433 126 I HA 0.138 4.307 4.170 -0.000 0.000 0.292 126 I C 0.402 176.574 176.117 0.092 0.000 1.001 126 I CA -0.675 60.700 61.300 0.125 0.000 1.119 126 I CB 1.720 39.761 38.000 0.068 0.000 1.289 126 I HN 0.046 nan 8.210 nan 0.000 0.438 127 E N 4.128 124.384 120.200 0.092 0.000 2.366 127 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 127 E C -0.489 176.229 176.600 0.198 0.000 1.051 127 E CA -0.679 55.820 56.400 0.164 0.000 0.884 127 E CB 1.037 30.853 29.700 0.194 0.000 1.006 127 E HN 0.197 nan 8.360 nan 0.000 0.417 128 K N 1.646 122.113 120.400 0.111 0.000 2.378 128 K HA 0.131 4.451 4.320 -0.000 0.000 0.288 128 K C -0.069 176.367 176.600 -0.274 0.000 1.057 128 K CA 0.069 56.338 56.287 -0.031 0.000 0.971 128 K CB 0.446 32.929 32.500 -0.028 0.000 0.975 128 K HN 0.576 nan 8.250 nan 0.000 0.475 129 G N 1.226 109.720 108.800 -0.510 0.000 2.773 129 G HA2 0.115 4.075 3.960 -0.000 0.000 0.186 129 G HA3 0.115 4.075 3.960 -0.000 0.000 0.186 129 G C 0.359 174.896 174.900 -0.605 0.000 1.411 129 G CA 0.081 44.484 45.100 -1.161 0.000 1.054 129 G HN 0.633 nan 8.290 nan 0.000 0.579 130 T N -2.731 111.529 114.554 -0.491 0.000 3.022 130 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 130 T C 0.604 175.213 174.700 -0.152 0.000 1.060 130 T CA 0.671 62.623 62.100 -0.247 0.000 1.013 130 T CB -0.172 68.593 68.868 -0.172 0.000 0.982 130 T HN 0.730 nan 8.240 nan 0.000 0.508 131 K N -0.146 120.166 120.400 -0.148 0.000 2.507 131 K HA 0.631 4.951 4.320 -0.000 0.000 0.284 131 K C -1.727 174.829 176.600 -0.073 0.000 1.038 131 K CA -0.945 55.291 56.287 -0.085 0.000 0.903 131 K CB 1.261 33.730 32.500 -0.052 0.000 1.531 131 K HN -0.138 nan 8.250 nan 0.000 0.430 132 T N 0.791 115.319 114.554 -0.045 0.000 2.848 132 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 132 T C -1.315 173.375 174.700 -0.017 0.000 0.995 132 T CA -0.734 61.347 62.100 -0.032 0.000 0.970 132 T CB 1.558 70.411 68.868 -0.025 0.000 0.976 132 T HN 0.343 nan 8.240 nan 0.000 0.441 133 V N 4.115 124.023 119.914 -0.011 0.000 2.482 133 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 133 V C -0.099 175.998 176.094 0.005 0.000 1.026 133 V CA -1.105 61.195 62.300 -0.001 0.000 0.856 133 V CB 1.377 33.202 31.823 0.003 0.000 1.001 133 V HN 1.002 nan 8.190 nan 0.000 0.424 134 N N 3.848 122.553 118.700 0.009 0.000 2.721 134 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 134 N C 1.206 176.725 175.510 0.014 0.000 1.072 134 N CA 1.607 54.665 53.050 0.014 0.000 0.710 134 N CB -1.042 37.457 38.487 0.020 0.000 0.993 134 N HN 1.613 nan 8.380 nan 0.000 0.547 135 G N -1.762 107.043 108.800 0.008 0.000 2.184 135 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 135 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 135 G C -0.024 174.881 174.900 0.009 0.000 0.975 135 G CA 0.501 45.606 45.100 0.008 0.000 0.642 135 G HN 0.429 nan 8.290 nan 0.000 0.536 136 I N 1.060 121.633 120.570 0.006 0.000 2.412 136 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 136 I C 0.788 176.894 176.117 -0.017 0.000 0.987 136 I CA -1.000 60.302 61.300 0.003 0.000 1.180 136 I CB 1.419 39.423 38.000 0.007 0.000 1.340 136 I HN 0.093 nan 8.210 nan 0.000 0.455 137 S N 5.139 120.825 115.700 -0.024 0.000 2.531 137 S HA 0.486 4.956 4.470 -0.000 0.000 0.279 137 S C -0.270 174.300 174.600 -0.050 0.000 1.305 137 S CA -0.430 57.740 58.200 -0.050 0.000 1.058 137 S CB 0.230 63.400 63.200 -0.050 0.000 0.899 137 S HN 0.490 nan 8.310 nan 0.000 0.493 138 V N 2.702 122.571 119.914 -0.073 0.000 3.007 138 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 138 V C -1.318 174.735 176.094 -0.068 0.000 1.120 138 V CA -1.125 61.165 62.300 -0.017 0.000 0.980 138 V CB 1.518 33.337 31.823 -0.008 0.000 1.033 138 V HN 0.689 nan 8.190 nan 0.000 0.429 139 F N 2.722 122.603 119.950 -0.115 0.000 2.350 139 F HA 0.765 5.292 4.527 -0.000 0.000 0.365 139 F C 1.116 176.938 175.800 0.036 0.000 1.122 139 F CA -0.101 57.868 58.000 -0.052 0.000 1.139 139 F CB 1.020 39.926 39.000 -0.157 0.000 1.220 139 F HN 0.910 nan 8.300 nan 0.000 0.499 140 A N 3.617 126.508 122.820 0.119 0.000 2.546 140 A HA 0.141 4.461 4.320 -0.000 0.000 0.243 140 A C 0.814 178.492 177.584 0.156 0.000 1.063 140 A CA -0.128 51.972 52.037 0.105 0.000 0.757 140 A CB -0.621 18.405 19.000 0.044 0.000 0.991 140 A HN 0.980 nan 8.150 nan 0.000 0.503 141 N N 0.126 118.905 118.700 0.132 0.000 2.721 141 N HA -0.310 4.430 4.740 -0.000 0.000 0.249 141 N C 0.209 175.813 175.510 0.156 0.000 1.072 141 N CA 1.168 54.288 53.050 0.117 0.000 0.710 141 N CB -1.632 36.899 38.487 0.074 0.000 0.993 141 N HN 0.795 nan 8.380 nan 0.000 0.547 142 Y N 0.764 121.112 120.300 0.080 0.000 2.165 142 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 142 Y C 1.533 177.459 175.900 0.042 0.000 1.155 142 Y CA 1.736 59.882 58.100 0.076 0.000 1.164 142 Y CB 0.251 38.755 38.460 0.074 0.000 0.978 142 Y HN 0.202 nan 8.280 nan 0.000 0.513 143 D N 0.253 120.710 120.400 0.094 0.000 2.491 143 D HA 0.328 4.968 4.640 -0.000 0.000 0.228 143 D C 0.277 176.583 176.300 0.011 0.000 1.183 143 D CA 0.998 55.005 54.000 0.012 0.000 0.827 143 D CB 0.025 40.875 40.800 0.084 0.000 0.989 143 D HN 0.452 nan 8.370 nan 0.000 0.494 144 G N 1.736 110.543 108.800 0.011 0.000 2.381 144 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.672 144 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.672 144 G C -2.958 171.960 174.900 0.030 0.000 1.324 144 G CA -1.167 43.941 45.100 0.013 0.000 0.975 144 G HN -0.162 nan 8.290 nan 0.000 0.593 145 P HA 0.318 nan 4.420 nan 0.000 0.263 145 P C 1.187 178.506 177.300 0.032 0.000 1.195 145 P CA 1.938 65.055 63.100 0.028 0.000 0.762 145 P CB 0.652 32.364 31.700 0.020 0.000 0.799 146 G N 2.937 111.759 108.800 0.037 0.000 2.179 146 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 146 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 146 G C 0.315 175.242 174.900 0.045 0.000 0.977 146 G CA -0.204 44.918 45.100 0.037 0.000 0.641 146 G HN 0.570 nan 8.290 nan 0.000 0.533 147 Q N 1.889 121.723 119.800 0.056 0.000 2.901 147 Q HA 0.258 4.598 4.340 -0.000 0.000 0.265 147 Q C -0.325 175.736 176.000 0.102 0.000 1.263 147 Q CA -0.200 55.645 55.803 0.069 0.000 1.088 147 Q CB 0.413 29.190 28.738 0.066 0.000 1.339 147 Q HN 0.521 nan 8.270 nan 0.000 0.546 148 D N 1.623 122.075 120.400 0.086 0.000 2.382 148 D HA 0.185 4.825 4.640 -0.000 0.000 0.240 148 D C 0.322 176.675 176.300 0.088 0.000 1.146 148 D CA 0.316 54.375 54.000 0.099 0.000 0.897 148 D CB 1.100 41.936 40.800 0.060 0.000 1.197 148 D HN 0.011 nan 8.370 nan 0.000 0.432 149 R N 0.497 121.048 120.500 0.085 0.000 2.673 149 R HA 0.435 4.775 4.340 -0.000 0.000 0.281 149 R C -1.104 175.124 176.300 -0.120 0.000 0.991 149 R CA -0.924 55.165 56.100 -0.018 0.000 0.896 149 R CB 1.753 32.049 30.300 -0.006 0.000 1.201 149 R HN 0.151 nan 8.270 nan 0.000 0.457 150 V N 3.732 123.503 119.914 -0.239 0.000 2.432 150 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 150 V C -0.203 175.496 176.094 -0.657 0.000 1.043 150 V CA -0.676 61.385 62.300 -0.397 0.000 0.925 150 V CB 1.345 32.856 31.823 -0.519 0.000 0.985 150 V HN 0.403 nan 8.190 nan 0.000 0.466 151 L N 6.283 127.170 121.223 -0.561 0.000 2.280 151 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 151 L C -0.401 176.210 176.870 -0.431 0.000 1.023 151 L CA 0.269 54.769 54.840 -0.567 0.000 0.819 151 L CB 0.813 42.463 42.059 -0.682 0.000 1.212 151 L HN 0.386 nan 8.230 nan 0.000 0.420 152 F N 3.168 123.025 119.950 -0.155 0.000 2.379 152 F HA 0.709 5.236 4.527 -0.000 0.000 0.332 152 F C 0.333 176.206 175.800 0.122 0.000 1.096 152 F CA -0.750 57.219 58.000 -0.052 0.000 1.105 152 F CB 1.652 40.453 39.000 -0.332 0.000 1.189 152 F HN 0.131 nan 8.300 nan 0.000 0.515 153 V N 3.078 123.282 119.914 0.483 0.000 2.891 153 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 153 V C -1.544 174.667 176.094 0.196 0.000 1.171 153 V CA -0.675 61.821 62.300 0.326 0.000 0.943 153 V CB 2.083 34.004 31.823 0.163 0.000 1.037 153 V HN 0.832 nan 8.190 nan 0.000 0.427 154 K N 4.517 124.904 120.400 -0.022 0.000 2.525 154 K HA 0.529 4.849 4.320 -0.000 0.000 0.254 154 K C -1.066 175.437 176.600 -0.162 0.000 0.934 154 K CA -0.733 55.402 56.287 -0.253 0.000 0.802 154 K CB 1.761 33.763 32.500 -0.831 0.000 1.295 154 K HN 0.767 nan 8.250 nan 0.000 0.433 155 N N 3.994 122.627 118.700 -0.112 0.000 2.530 155 N HA 0.330 5.070 4.740 -0.000 0.000 0.273 155 N C -0.010 175.443 175.510 -0.095 0.000 1.173 155 N CA -0.027 52.980 53.050 -0.071 0.000 0.967 155 N CB 0.705 39.166 38.487 -0.044 0.000 1.109 155 N HN 0.563 nan 8.380 nan 0.000 0.453 156 I N 0.000 120.531 120.570 -0.065 0.000 2.984 156 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 156 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 156 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494