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 3pci_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.271 121.842 120.570 0.002 0.000 2.471 2 I HA 0.217 4.386 4.170 -0.001 0.000 0.286 2 I C 0.519 176.637 176.117 0.001 0.000 1.079 2 I CA 0.248 61.548 61.300 0.001 0.000 1.398 2 I CB 0.340 38.341 38.000 0.002 0.000 1.403 2 I HN 0.240 nan 8.210 nan 0.000 0.530 3 E N 5.722 125.922 120.200 0.001 0.000 2.187 3 E HA 0.462 4.812 4.350 -0.001 0.000 0.268 3 E C -0.653 175.947 176.600 0.000 0.000 0.896 3 E CA -0.906 55.494 56.400 0.000 0.000 0.766 3 E CB 2.816 32.516 29.700 -0.000 0.000 1.142 3 E HN 0.224 nan 8.360 nan 0.000 0.408 4 L N 1.371 122.594 121.223 0.001 0.000 2.544 4 L HA 0.409 4.748 4.340 -0.001 0.000 0.256 4 L C 0.275 177.145 176.870 -0.000 0.000 1.097 4 L CA -0.704 54.136 54.840 0.000 0.000 0.812 4 L CB 0.290 42.350 42.059 0.001 0.000 1.440 4 L HN 0.442 nan 8.230 nan 0.000 0.496 5 L N 2.304 123.527 121.223 -0.000 0.000 2.456 5 L HA 0.227 4.567 4.340 -0.001 0.000 0.272 5 L C -1.828 175.042 176.870 -0.001 0.000 1.189 5 L CA -1.600 53.239 54.840 -0.001 0.000 0.846 5 L CB -0.113 41.945 42.059 -0.001 0.000 1.111 5 L HN 0.477 nan 8.230 nan 0.000 0.475 6 P HA 0.116 nan 4.420 nan 0.000 0.279 6 P C -0.654 176.646 177.300 -0.000 0.000 1.239 6 P CA -0.519 62.580 63.100 -0.001 0.000 0.789 6 P CB 0.810 32.509 31.700 -0.002 0.000 0.933 7 E N 1.086 121.286 120.200 0.001 0.000 2.398 7 E HA 0.087 4.437 4.350 -0.001 0.000 0.263 7 E C -0.455 176.148 176.600 0.004 0.000 1.046 7 E CA -0.278 56.124 56.400 0.004 0.000 0.908 7 E CB 0.436 30.141 29.700 0.008 0.000 0.963 7 E HN 0.340 nan 8.360 nan 0.000 0.431 8 T N 5.574 120.132 114.554 0.006 0.000 2.928 8 T HA 0.135 4.484 4.350 -0.001 0.000 0.305 8 T C -2.178 172.528 174.700 0.010 0.000 1.035 8 T CA -0.929 61.175 62.100 0.006 0.000 1.145 8 T CB 0.533 69.404 68.868 0.005 0.000 0.963 8 T HN 0.408 nan 8.240 nan 0.000 0.545 9 P HA 0.200 nan 4.420 nan 0.000 0.268 9 P C -0.257 177.053 177.300 0.017 0.000 1.205 9 P CA -0.314 62.791 63.100 0.007 0.000 0.771 9 P CB 0.519 32.219 31.700 0.001 0.000 0.858 10 S N 2.193 117.907 115.700 0.024 0.000 2.592 10 S HA 0.245 4.715 4.470 -0.001 0.000 0.271 10 S C -0.541 174.077 174.600 0.030 0.000 1.326 10 S CA -0.381 57.847 58.200 0.047 0.000 1.024 10 S CB -0.014 63.221 63.200 0.058 0.000 0.921 10 S HN 0.299 nan 8.310 nan 0.000 0.527 11 Q N 1.331 121.156 119.800 0.042 0.000 2.416 11 Q HA 0.269 4.608 4.340 -0.001 0.000 0.281 11 Q C -0.459 175.566 176.000 0.041 0.000 1.067 11 Q CA -0.616 55.202 55.803 0.024 0.000 0.809 11 Q CB 1.627 30.372 28.738 0.011 0.000 1.418 11 Q HN 0.785 nan 8.270 nan 0.000 0.411 12 T N -0.031 114.537 114.554 0.023 0.000 2.932 12 T HA 0.177 4.527 4.350 -0.001 0.000 0.312 12 T C 1.187 175.904 174.700 0.028 0.000 1.071 12 T CA 0.772 62.890 62.100 0.031 0.000 1.128 12 T CB 0.541 69.409 68.868 0.000 0.000 0.984 12 T HN 0.633 nan 8.240 nan 0.000 0.549 13 A N 3.484 126.334 122.820 0.051 0.000 2.014 13 A HA 0.461 4.780 4.320 -0.001 0.000 0.218 13 A C 1.497 179.045 177.584 -0.059 0.000 1.163 13 A CA 1.109 53.142 52.037 -0.008 0.000 0.652 13 A CB -1.431 17.575 19.000 0.009 0.000 0.808 13 A HN 2.009 nan 8.150 nan 0.000 0.449 14 G N -1.411 107.355 108.800 -0.057 0.000 2.828 14 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.463 14 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.463 14 G C -1.311 173.479 174.900 -0.184 0.000 1.394 14 G CA -0.126 44.907 45.100 -0.113 0.000 0.862 14 G HN 0.238 nan 8.290 nan 0.000 0.540 15 P HA 0.043 nan 4.420 nan 0.000 0.231 15 P C 0.644 177.687 177.300 -0.428 0.000 1.168 15 P CA 1.266 64.100 63.100 -0.444 0.000 0.779 15 P CB 0.063 31.378 31.700 -0.643 0.000 0.844 16 Y N -0.894 119.379 120.300 -0.045 0.000 2.583 16 Y HA 0.137 4.687 4.550 -0.001 0.000 0.294 16 Y C 2.240 178.079 175.900 -0.101 0.000 1.170 16 Y CA -0.991 57.091 58.100 -0.029 0.000 1.265 16 Y CB -1.191 37.253 38.460 -0.026 0.000 1.119 16 Y HN -0.223 nan 8.280 nan 0.000 0.522 17 V N 0.213 120.035 119.914 -0.152 0.000 2.380 17 V HA -0.375 3.744 4.120 -0.001 0.000 0.251 17 V C 1.872 177.784 176.094 -0.304 0.000 1.063 17 V CA 2.407 64.518 62.300 -0.314 0.000 1.055 17 V CB -0.243 31.304 31.823 -0.460 0.000 0.657 17 V HN 0.566 nan 8.190 nan 0.000 0.455 18 H N 0.594 119.690 119.070 0.044 0.000 2.390 18 H HA -0.177 4.378 4.556 -0.001 0.000 0.298 18 H C 2.222 177.561 175.328 0.019 0.000 1.106 18 H CA 2.334 58.427 56.048 0.074 0.000 1.297 18 H CB -0.507 29.390 29.762 0.224 0.000 1.375 18 H HN 0.658 nan 8.280 nan 0.000 0.509 19 I N -1.575 119.077 120.570 0.136 0.000 2.423 19 I HA -0.091 4.079 4.170 -0.001 0.000 0.254 19 I C 2.342 178.454 176.117 -0.007 0.000 1.151 19 I CA 1.777 63.111 61.300 0.056 0.000 1.421 19 I CB -0.445 37.577 38.000 0.037 0.000 1.079 19 I HN 0.228 nan 8.210 nan 0.000 0.431 20 G N 1.779 110.548 108.800 -0.052 0.000 2.441 20 G HA2 0.186 4.146 3.960 -0.001 0.000 0.212 20 G HA3 0.186 4.146 3.960 -0.001 0.000 0.212 20 G C 1.460 176.292 174.900 -0.113 0.000 1.164 20 G CA 0.315 45.357 45.100 -0.097 0.000 0.811 20 G HN 0.436 nan 8.290 nan 0.000 0.535 21 L N -0.419 120.704 121.223 -0.167 0.000 3.016 21 L HA 0.577 4.916 4.340 -0.001 0.000 0.267 21 L C 0.630 177.579 176.870 0.131 0.000 1.182 21 L CA 0.071 54.846 54.840 -0.109 0.000 0.997 21 L CB 0.990 42.707 42.059 -0.570 0.000 1.354 21 L HN 0.180 nan 8.230 nan 0.000 0.569 22 A N -0.089 122.785 122.820 0.091 0.000 3.399 22 A HA 0.433 4.752 4.320 -0.001 0.000 0.262 22 A C 0.448 177.979 177.584 -0.089 0.000 1.145 22 A CA -0.330 51.721 52.037 0.024 0.000 0.916 22 A CB 0.062 19.313 19.000 0.418 0.000 1.360 22 A HN 0.064 nan 8.150 nan 0.000 0.628 23 L N 0.458 121.603 121.223 -0.130 0.000 1.978 23 L HA -0.222 4.118 4.340 -0.001 0.000 0.218 23 L C 2.366 179.153 176.870 -0.139 0.000 1.075 23 L CA 2.604 57.385 54.840 -0.099 0.000 0.767 23 L CB -0.900 41.114 42.059 -0.076 0.000 0.890 23 L HN 0.761 nan 8.230 nan 0.000 0.434 24 E N -0.677 119.368 120.200 -0.257 0.000 2.045 24 E HA -0.365 3.984 4.350 -0.001 0.000 0.212 24 E C 2.228 178.717 176.600 -0.185 0.000 1.039 24 E CA 1.718 57.975 56.400 -0.238 0.000 0.860 24 E CB -0.390 29.096 29.700 -0.356 0.000 0.776 24 E HN 0.505 nan 8.360 nan 0.000 0.467 25 A N 0.991 123.653 122.820 -0.264 0.000 1.940 25 A HA -0.278 4.041 4.320 -0.001 0.000 0.221 25 A C 2.344 179.856 177.584 -0.119 0.000 1.190 25 A CA 2.316 54.180 52.037 -0.288 0.000 0.647 25 A CB -0.939 17.828 19.000 -0.389 0.000 0.821 25 A HN 0.391 nan 8.150 nan 0.000 0.457 26 A N -1.713 121.129 122.820 0.037 0.000 2.125 26 A HA 0.328 4.647 4.320 -0.001 0.000 0.219 26 A C 1.915 179.576 177.584 0.127 0.000 1.156 26 A CA 1.493 53.644 52.037 0.189 0.000 0.671 26 A CB -1.188 17.905 19.000 0.155 0.000 0.794 26 A HN 2.199 nan 8.150 nan 0.000 0.459 27 G N -0.785 108.039 108.800 0.041 0.000 2.291 27 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.271 27 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.271 27 G C -0.504 174.400 174.900 0.007 0.000 1.099 27 G CA 0.198 45.311 45.100 0.022 0.000 0.919 27 G HN 0.521 nan 8.290 nan 0.000 0.496 28 N N -0.026 118.667 118.700 -0.012 0.000 2.321 28 N HA 0.639 5.378 4.740 -0.001 0.000 0.290 28 N C -2.522 172.968 175.510 -0.033 0.000 1.212 28 N CA -1.505 51.535 53.050 -0.017 0.000 0.767 28 N CB 2.184 40.664 38.487 -0.012 0.000 1.494 28 N HN 0.074 nan 8.380 nan 0.000 0.479 29 P HA 0.025 nan 4.420 nan 0.000 0.265 29 P C -0.236 177.043 177.300 -0.034 0.000 1.187 29 P CA 0.191 63.274 63.100 -0.028 0.000 0.766 29 P CB 0.130 31.819 31.700 -0.019 0.000 0.820 30 T N 1.296 115.827 114.554 -0.038 0.000 2.923 30 T HA 0.577 4.926 4.350 -0.001 0.000 0.281 30 T C 0.469 175.158 174.700 -0.018 0.000 0.995 30 T CA -0.898 61.177 62.100 -0.041 0.000 0.985 30 T CB 1.382 70.214 68.868 -0.059 0.000 1.114 30 T HN 0.267 nan 8.240 nan 0.000 0.548 31 R N -0.211 120.284 120.500 -0.008 0.000 2.606 31 R HA 0.380 4.719 4.340 -0.001 0.000 0.249 31 R C 0.921 177.231 176.300 0.016 0.000 1.127 31 R CA -0.840 55.263 56.100 0.006 0.000 1.133 31 R CB 0.305 30.611 30.300 0.011 0.000 1.243 31 R HN 0.603 nan 8.270 nan 0.000 0.558 32 D N 0.988 121.401 120.400 0.022 0.000 2.103 32 D HA -0.144 4.496 4.640 -0.001 0.000 0.190 32 D C -0.047 176.281 176.300 0.046 0.000 0.997 32 D CA 1.717 55.735 54.000 0.029 0.000 0.833 32 D CB 0.221 41.038 40.800 0.028 0.000 0.961 32 D HN 0.341 nan 8.370 nan 0.000 0.447 33 Q N 0.473 120.308 119.800 0.059 0.000 2.293 33 Q HA 0.384 4.724 4.340 -0.001 0.000 0.261 33 Q C -0.600 175.463 176.000 0.105 0.000 0.960 33 Q CA -0.483 55.376 55.803 0.092 0.000 0.882 33 Q CB 2.168 30.969 28.738 0.104 0.000 1.275 33 Q HN -0.016 nan 8.270 nan 0.000 0.445 34 E N 2.222 122.506 120.200 0.141 0.000 2.314 34 E HA 0.411 4.761 4.350 -0.001 0.000 0.272 34 E C -0.957 175.806 176.600 0.270 0.000 0.884 34 E CA -0.685 55.810 56.400 0.159 0.000 0.753 34 E CB 2.310 32.069 29.700 0.098 0.000 1.213 34 E HN 0.532 nan 8.360 nan 0.000 0.432 35 I N 2.574 123.319 120.570 0.292 0.000 2.312 35 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 35 I C 0.238 176.652 176.117 0.495 0.000 1.031 35 I CA -0.212 61.302 61.300 0.357 0.000 1.293 35 I CB 0.762 38.890 38.000 0.214 0.000 1.403 35 I HN 0.293 nan 8.210 nan 0.000 0.484 36 W N 5.856 127.249 121.300 0.154 0.000 4.015 36 W HA 0.173 4.832 4.660 -0.001 0.000 0.390 36 W C 0.298 176.859 176.519 0.070 0.000 1.178 36 W CA -0.467 56.940 57.345 0.104 0.000 0.972 36 W CB 1.137 30.664 29.460 0.112 0.000 1.819 36 W HN 0.521 nan 8.180 nan 0.000 0.630 37 N N 1.648 119.919 118.700 -0.715 0.000 2.370 37 N HA -0.030 4.710 4.740 -0.001 0.000 0.198 37 N C -0.082 175.390 175.510 -0.064 0.000 1.156 37 N CA 0.091 52.834 53.050 -0.513 0.000 0.839 37 N CB -0.219 37.822 38.487 -0.745 0.000 0.989 37 N HN 0.292 nan 8.380 nan 0.000 0.468 38 R N 0.593 121.135 120.500 0.069 0.000 2.287 38 R HA 0.275 4.614 4.340 -0.001 0.000 0.316 38 R C -0.248 176.093 176.300 0.067 0.000 1.050 38 R CA -0.496 55.690 56.100 0.143 0.000 0.983 38 R CB 0.309 30.704 30.300 0.158 0.000 1.140 38 R HN -0.080 nan 8.270 nan 0.000 0.528 39 L N 2.547 123.783 121.223 0.023 0.000 2.313 39 L HA 0.282 4.621 4.340 -0.001 0.000 0.214 39 L C 0.715 177.534 176.870 -0.085 0.000 1.119 39 L CA 1.122 55.898 54.840 -0.106 0.000 0.809 39 L CB 0.018 41.970 42.059 -0.178 0.000 0.933 39 L HN 0.678 nan 8.230 nan 0.000 0.449 40 A N -0.878 121.997 122.820 0.090 0.000 2.386 40 A HA 0.632 4.952 4.320 -0.001 0.000 0.311 40 A C -0.388 177.289 177.584 0.155 0.000 1.068 40 A CA -0.686 51.450 52.037 0.166 0.000 0.743 40 A CB 0.971 20.042 19.000 0.119 0.000 1.258 40 A HN 0.020 nan 8.150 nan 0.000 0.429 41 K N 2.240 122.736 120.400 0.160 0.000 2.098 41 K HA 0.380 4.699 4.320 -0.001 0.000 0.261 41 K C -1.880 174.863 176.600 0.239 0.000 0.987 41 K CA -1.842 54.532 56.287 0.144 0.000 0.916 41 K CB 1.002 33.559 32.500 0.094 0.000 1.039 41 K HN 0.296 nan 8.250 nan 0.000 0.455 42 P HA -0.248 nan 4.420 nan 0.000 0.217 42 P C 0.255 177.568 177.300 0.022 0.000 1.148 42 P CA 1.439 64.569 63.100 0.050 0.000 0.834 42 P CB 0.064 31.755 31.700 -0.015 0.000 0.783 43 D N -1.484 118.961 120.400 0.075 0.000 2.325 43 D HA 0.093 4.732 4.640 -0.001 0.000 0.234 43 D C 0.157 176.523 176.300 0.110 0.000 1.122 43 D CA -0.208 53.825 54.000 0.056 0.000 0.850 43 D CB -0.113 40.707 40.800 0.032 0.000 0.921 43 D HN 0.024 nan 8.370 nan 0.000 0.513 44 A N 2.121 125.078 122.820 0.228 0.000 2.309 44 A HA 0.488 4.807 4.320 -0.001 0.000 0.298 44 A C -2.207 175.504 177.584 0.213 0.000 1.165 44 A CA -1.349 50.791 52.037 0.173 0.000 0.821 44 A CB 0.673 19.757 19.000 0.141 0.000 1.102 44 A HN 0.087 nan 8.150 nan 0.000 0.500 45 P HA 0.417 nan 4.420 nan 0.000 0.271 45 P C 0.494 177.754 177.300 -0.066 0.000 1.233 45 P CA 1.175 64.276 63.100 0.002 0.000 0.789 45 P CB 0.658 32.319 31.700 -0.066 0.000 0.951 46 G N 0.351 109.121 108.800 -0.049 0.000 2.603 46 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.686 46 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.686 46 G C -1.003 173.909 174.900 0.020 0.000 1.286 46 G CA -0.520 44.518 45.100 -0.104 0.000 0.871 46 G HN 0.759 nan 8.290 nan 0.000 0.568 47 E N 0.486 120.668 120.200 -0.030 0.000 2.052 47 E HA 0.327 4.676 4.350 -0.001 0.000 0.283 47 E C 0.552 177.200 176.600 0.079 0.000 1.071 47 E CA -0.578 55.848 56.400 0.044 0.000 0.851 47 E CB -0.093 29.596 29.700 -0.018 0.000 1.066 47 E HN 0.527 nan 8.360 nan 0.000 0.396 48 H N 4.987 124.049 119.070 -0.013 0.000 2.897 48 H HA 0.180 4.736 4.556 -0.001 0.000 0.347 48 H C 0.512 175.873 175.328 0.056 0.000 1.068 48 H CA 0.408 56.473 56.048 0.029 0.000 1.426 48 H CB 0.671 30.458 29.762 0.042 0.000 1.410 48 H HN 0.531 nan 8.280 nan 0.000 0.597 49 I N 0.273 120.947 120.570 0.174 0.000 3.195 49 I HA 0.381 4.551 4.170 -0.001 0.000 0.313 49 I C -1.814 174.412 176.117 0.181 0.000 1.237 49 I CA -1.347 60.065 61.300 0.187 0.000 0.963 49 I CB 2.526 40.682 38.000 0.259 0.000 1.278 49 I HN 0.306 nan 8.210 nan 0.000 0.460 50 L N 3.947 125.271 121.223 0.168 0.000 2.356 50 L HA 0.680 5.019 4.340 -0.001 0.000 0.277 50 L C -1.782 175.154 176.870 0.109 0.000 0.996 50 L CA -0.413 54.478 54.840 0.085 0.000 0.822 50 L CB 1.594 43.693 42.059 0.067 0.000 1.256 50 L HN 0.677 nan 8.230 nan 0.000 0.413 51 L N 6.364 127.623 121.223 0.061 0.000 2.325 51 L HA 0.715 5.054 4.340 -0.001 0.000 0.278 51 L C -0.694 176.089 176.870 -0.145 0.000 1.023 51 L CA -0.798 54.098 54.840 0.093 0.000 0.811 51 L CB 1.808 44.002 42.059 0.224 0.000 1.249 51 L HN 0.688 nan 8.230 nan 0.000 0.431 52 L N 0.758 121.775 121.223 -0.344 0.000 2.622 52 L HA 1.033 5.372 4.340 -0.001 0.000 0.258 52 L C -0.848 175.504 176.870 -0.864 0.000 0.996 52 L CA -0.226 54.165 54.840 -0.748 0.000 0.858 52 L CB 1.536 43.350 42.059 -0.409 0.000 1.449 52 L HN 0.674 nan 8.230 nan 0.000 0.411 53 G N 0.908 109.003 108.800 -1.175 0.000 2.322 53 G HA2 0.431 4.390 3.960 -0.001 0.000 0.295 53 G HA3 0.431 4.390 3.960 -0.001 0.000 0.295 53 G C -2.158 172.401 174.900 -0.568 0.000 1.369 53 G CA -0.602 44.094 45.100 -0.673 0.000 0.821 53 G HN 0.816 nan 8.290 nan 0.000 0.536 54 Q N -1.399 118.308 119.800 -0.155 0.000 2.416 54 Q HA 0.712 5.051 4.340 -0.001 0.000 0.279 54 Q C -1.013 174.964 176.000 -0.039 0.000 1.101 54 Q CA -1.025 54.719 55.803 -0.098 0.000 0.830 54 Q CB 3.170 31.785 28.738 -0.205 0.000 1.402 54 Q HN 0.412 nan 8.270 nan 0.000 0.445 55 V N 1.715 121.538 119.914 -0.152 0.000 2.409 55 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 55 V C -1.344 174.525 176.094 -0.375 0.000 1.020 55 V CA -0.733 61.507 62.300 -0.100 0.000 0.848 55 V CB 0.566 32.431 31.823 0.071 0.000 0.990 55 V HN 0.597 nan 8.190 nan 0.000 0.430 56 Y N 2.793 123.141 120.300 0.080 0.000 2.387 56 Y HA 0.559 5.108 4.550 -0.001 0.000 0.336 56 Y C 0.420 176.351 175.900 0.052 0.000 1.067 56 Y CA -1.054 57.082 58.100 0.059 0.000 1.114 56 Y CB 1.418 39.891 38.460 0.022 0.000 1.208 56 Y HN 0.820 nan 8.280 nan 0.000 0.458 57 D N -0.039 120.471 120.400 0.184 0.000 2.529 57 D HA 0.223 4.862 4.640 -0.001 0.000 0.273 57 D C 1.406 177.751 176.300 0.074 0.000 1.197 57 D CA -0.496 53.568 54.000 0.107 0.000 1.070 57 D CB 0.483 41.338 40.800 0.091 0.000 1.134 57 D HN 0.635 nan 8.370 nan 0.000 0.590 58 G N -0.806 108.014 108.800 0.033 0.000 2.470 58 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 58 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 58 G C 1.024 175.892 174.900 -0.054 0.000 1.121 58 G CA 0.304 45.404 45.100 0.000 0.000 0.766 58 G HN 0.492 nan 8.290 nan 0.000 0.553 59 N N 0.399 119.031 118.700 -0.113 0.000 2.336 59 N HA 0.105 4.845 4.740 -0.001 0.000 0.189 59 N C 1.649 176.884 175.510 -0.459 0.000 1.113 59 N CA 0.875 53.751 53.050 -0.291 0.000 0.858 59 N CB 0.414 38.695 38.487 -0.345 0.000 0.970 59 N HN 0.400 nan 8.380 nan 0.000 0.471 60 G N 0.519 109.186 108.800 -0.223 0.000 2.141 60 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 60 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 60 G C -0.391 174.580 174.900 0.120 0.000 0.982 60 G CA -0.131 44.913 45.100 -0.092 0.000 0.662 60 G HN 0.544 nan 8.290 nan 0.000 0.527 61 H N -0.643 118.558 119.070 0.219 0.000 2.467 61 H HA 0.587 5.142 4.556 -0.001 0.000 0.331 61 H C 0.894 176.310 175.328 0.147 0.000 1.120 61 H CA -1.055 55.102 56.048 0.182 0.000 1.270 61 H CB 1.231 31.052 29.762 0.098 0.000 1.466 61 H HN 0.154 nan 8.280 nan 0.000 0.504 62 L N 2.828 124.168 121.223 0.196 0.000 2.453 62 L HA 0.046 4.386 4.340 -0.001 0.000 0.272 62 L C -0.284 176.600 176.870 0.024 0.000 1.182 62 L CA -0.369 54.441 54.840 -0.050 0.000 0.858 62 L CB 0.566 42.598 42.059 -0.045 0.000 1.120 62 L HN 0.384 nan 8.230 nan 0.000 0.474 63 V N 5.229 125.134 119.914 -0.014 0.000 2.334 63 V HA 0.206 4.325 4.120 -0.001 0.000 0.267 63 V C 0.981 177.135 176.094 0.100 0.000 1.040 63 V CA -0.283 62.052 62.300 0.058 0.000 0.866 63 V CB 0.875 32.733 31.823 0.058 0.000 1.019 63 V HN 0.715 nan 8.190 nan 0.000 0.468 64 R N 2.128 122.711 120.500 0.138 0.000 2.317 64 R HA 0.089 4.428 4.340 -0.001 0.000 0.208 64 R C 0.149 176.669 176.300 0.366 0.000 0.914 64 R CA 0.337 56.572 56.100 0.223 0.000 1.060 64 R CB 0.207 30.639 30.300 0.220 0.000 1.015 64 R HN 0.860 nan 8.270 nan 0.000 0.498 65 D N -0.910 119.678 120.400 0.313 0.000 2.571 65 D HA 0.020 4.659 4.640 -0.001 0.000 0.239 65 D C -0.279 176.237 176.300 0.359 0.000 1.267 65 D CA -0.387 53.870 54.000 0.429 0.000 0.823 65 D CB 0.179 41.131 40.800 0.252 0.000 1.056 65 D HN -0.168 nan 8.370 nan 0.000 0.494 66 S N 0.172 116.062 115.700 0.317 0.000 2.593 66 S HA 0.486 4.955 4.470 -0.001 0.000 0.269 66 S C -0.389 174.443 174.600 0.387 0.000 1.334 66 S CA -0.783 57.582 58.200 0.276 0.000 1.015 66 S CB 0.783 64.091 63.200 0.180 0.000 0.912 66 S HN 0.325 nan 8.310 nan 0.000 0.541 67 F N 1.257 121.304 119.950 0.162 0.000 2.557 67 F HA 0.673 5.199 4.527 -0.001 0.000 0.316 67 F C -1.981 173.907 175.800 0.146 0.000 1.141 67 F CA -1.091 56.996 58.000 0.145 0.000 0.922 67 F CB 0.793 39.833 39.000 0.066 0.000 1.194 67 F HN 0.404 nan 8.300 nan 0.000 0.443 68 L N 4.899 125.727 121.223 -0.658 0.000 2.341 68 L HA 0.598 4.937 4.340 -0.001 0.000 0.267 68 L C -0.932 175.460 176.870 -0.796 0.000 1.009 68 L CA -0.618 53.878 54.840 -0.573 0.000 0.819 68 L CB 2.252 43.933 42.059 -0.630 0.000 1.323 68 L HN 0.552 nan 8.230 nan 0.000 0.425 69 E N 1.210 121.168 120.200 -0.402 0.000 2.248 69 E HA 0.697 5.047 4.350 -0.001 0.000 0.267 69 E C -1.337 175.143 176.600 -0.200 0.000 0.877 69 E CA -0.860 55.341 56.400 -0.333 0.000 0.759 69 E CB 3.071 32.761 29.700 -0.016 0.000 1.182 69 E HN 0.405 nan 8.360 nan 0.000 0.418 70 V N -0.434 119.293 119.914 -0.312 0.000 2.823 70 V HA 0.681 4.801 4.120 -0.001 0.000 0.312 70 V C -1.166 175.007 176.094 0.132 0.000 1.072 70 V CA -0.783 61.461 62.300 -0.093 0.000 0.937 70 V CB 2.301 34.019 31.823 -0.174 0.000 1.013 70 V HN 0.842 nan 8.190 nan 0.000 0.430 71 W N 5.536 126.870 121.300 0.057 0.000 2.968 71 W HA 0.680 5.340 4.660 -0.000 0.000 0.337 71 W C -1.502 175.176 176.519 0.265 0.000 1.060 71 W CA -0.433 57.036 57.345 0.207 0.000 1.240 71 W CB 2.105 31.707 29.460 0.237 0.000 1.370 71 W HN 1.039 nan 8.180 nan 0.000 0.459 72 Q N 3.744 123.468 119.800 -0.127 0.000 2.482 72 Q HA 0.768 5.108 4.340 -0.001 0.000 0.286 72 Q C -1.406 174.283 176.000 -0.519 0.000 1.007 72 Q CA -0.978 54.719 55.803 -0.176 0.000 0.801 72 Q CB 1.949 30.630 28.738 -0.095 0.000 1.455 72 Q HN 0.374 nan 8.270 nan 0.000 0.398 73 A N 1.197 123.441 122.820 -0.959 0.000 2.287 73 A HA 0.473 4.792 4.320 -0.001 0.000 0.273 73 A C -0.272 176.999 177.584 -0.522 0.000 1.091 73 A CA 0.060 51.450 52.037 -1.078 0.000 0.817 73 A CB 0.045 18.377 19.000 -1.115 0.000 1.069 73 A HN 0.881 nan 8.150 nan 0.000 0.492 74 D N 0.149 120.235 120.400 -0.524 0.000 2.376 74 D HA 0.367 5.006 4.640 -0.001 0.000 0.268 74 D C 1.179 177.115 176.300 -0.606 0.000 1.252 74 D CA 0.259 53.732 54.000 -0.879 0.000 1.041 74 D CB -0.075 40.202 40.800 -0.871 0.000 1.109 74 D HN 0.443 nan 8.370 nan 0.000 0.552 75 A N -0.765 121.706 122.820 -0.582 0.000 2.015 75 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 75 A C 1.609 179.019 177.584 -0.290 0.000 1.163 75 A CA 1.039 52.845 52.037 -0.384 0.000 0.646 75 A CB -0.716 18.086 19.000 -0.329 0.000 0.806 75 A HN 0.493 nan 8.150 nan 0.000 0.448 76 N N -0.428 118.106 118.700 -0.276 0.000 2.383 76 N HA 0.167 4.906 4.740 -0.001 0.000 0.192 76 N C 0.915 176.304 175.510 -0.201 0.000 1.141 76 N CA 0.899 53.830 53.050 -0.198 0.000 0.851 76 N CB 0.204 38.600 38.487 -0.152 0.000 0.976 76 N HN 0.588 nan 8.380 nan 0.000 0.465 77 G N 0.841 109.477 108.800 -0.274 0.000 2.256 77 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.272 77 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.272 77 G C -0.374 174.355 174.900 -0.284 0.000 1.076 77 G CA -0.094 44.833 45.100 -0.290 0.000 0.882 77 G HN 0.379 nan 8.290 nan 0.000 0.497 78 E N -0.964 119.045 120.200 -0.318 0.000 2.248 78 E HA 0.458 4.807 4.350 -0.001 0.000 0.267 78 E C -0.944 175.504 176.600 -0.254 0.000 0.877 78 E CA -0.937 55.335 56.400 -0.213 0.000 0.759 78 E CB 1.411 31.050 29.700 -0.102 0.000 1.182 78 E HN 0.225 nan 8.360 nan 0.000 0.418 79 Y N 1.827 122.080 120.300 -0.079 0.000 2.365 79 Y HA 0.069 4.619 4.550 -0.001 0.000 0.340 79 Y C 0.419 176.319 175.900 -0.001 0.000 1.016 79 Y CA -0.394 57.627 58.100 -0.132 0.000 1.196 79 Y CB 0.877 39.253 38.460 -0.139 0.000 1.167 79 Y HN 0.185 nan 8.280 nan 0.000 0.509 80 Q N 4.153 124.050 119.800 0.162 0.000 2.571 80 Q HA 0.060 4.400 4.340 -0.001 0.000 0.222 80 Q C 0.332 176.512 176.000 0.300 0.000 1.167 80 Q CA -0.202 55.721 55.803 0.201 0.000 0.966 80 Q CB 0.586 29.443 28.738 0.198 0.000 1.274 80 Q HN 0.817 nan 8.270 nan 0.000 0.552 81 D N 0.291 120.913 120.400 0.369 0.000 2.317 81 D HA -0.067 4.572 4.640 -0.001 0.000 0.211 81 D C 0.191 176.668 176.300 0.294 0.000 0.966 81 D CA 0.090 54.363 54.000 0.455 0.000 0.876 81 D CB 0.291 41.318 40.800 0.379 0.000 0.927 81 D HN 0.266 nan 8.370 nan 0.000 0.519 82 A N 0.713 123.663 122.820 0.216 0.000 2.539 82 A HA 0.206 4.525 4.320 -0.001 0.000 0.306 82 A C -0.894 176.795 177.584 0.174 0.000 1.392 82 A CA -0.572 51.562 52.037 0.163 0.000 1.060 82 A CB -0.989 18.077 19.000 0.110 0.000 1.134 82 A HN 0.278 nan 8.150 nan 0.000 0.542 83 Y N 3.840 124.198 120.300 0.097 0.000 2.480 83 Y HA 0.273 4.823 4.550 -0.001 0.000 0.341 83 Y C 0.219 176.163 175.900 0.073 0.000 1.031 83 Y CA 0.618 58.777 58.100 0.098 0.000 1.295 83 Y CB 0.240 38.766 38.460 0.110 0.000 1.162 83 Y HN 0.706 nan 8.280 nan 0.000 0.523 84 N N 5.719 124.208 118.700 -0.351 0.000 2.264 84 N HA 0.175 4.915 4.740 -0.001 0.000 0.288 84 N C 0.002 175.320 175.510 -0.320 0.000 1.094 84 N CA -0.470 52.461 53.050 -0.199 0.000 0.817 84 N CB 1.595 40.046 38.487 -0.059 0.000 1.604 84 N HN 0.828 nan 8.380 nan 0.000 0.473 85 L N 1.897 123.025 121.223 -0.158 0.000 2.201 85 L HA -0.021 4.318 4.340 -0.001 0.000 0.212 85 L C 1.583 178.414 176.870 -0.065 0.000 1.105 85 L CA 1.114 55.894 54.840 -0.100 0.000 0.775 85 L CB 0.005 42.072 42.059 0.014 0.000 0.913 85 L HN 0.603 nan 8.230 nan 0.000 0.440 86 E N -0.381 119.791 120.200 -0.047 0.000 2.285 86 E HA -0.057 4.293 4.350 -0.001 0.000 0.194 86 E C 0.307 176.891 176.600 -0.026 0.000 0.997 86 E CA -0.149 56.238 56.400 -0.021 0.000 0.845 86 E CB 0.057 29.753 29.700 -0.007 0.000 0.782 86 E HN 0.436 nan 8.360 nan 0.000 0.491 87 N N 0.505 119.170 118.700 -0.059 0.000 2.374 87 N HA -0.031 4.708 4.740 -0.001 0.000 0.241 87 N C 0.501 176.007 175.510 -0.006 0.000 1.262 87 N CA 0.351 53.379 53.050 -0.037 0.000 0.880 87 N CB 0.752 39.191 38.487 -0.079 0.000 1.105 87 N HN 0.053 nan 8.380 nan 0.000 0.438 88 A N 0.830 123.677 122.820 0.046 0.000 2.072 88 A HA 0.078 4.398 4.320 -0.001 0.000 0.216 88 A C 0.253 177.930 177.584 0.155 0.000 1.156 88 A CA 0.770 52.858 52.037 0.085 0.000 0.701 88 A CB -0.186 18.868 19.000 0.090 0.000 0.816 88 A HN 0.587 nan 8.150 nan 0.000 0.458 89 F N -0.254 119.669 119.950 -0.044 0.000 2.588 89 F HA 0.521 5.047 4.527 -0.001 0.000 0.314 89 F C -1.742 174.023 175.800 -0.058 0.000 1.134 89 F CA -1.192 56.773 58.000 -0.059 0.000 0.961 89 F CB 1.336 40.286 39.000 -0.083 0.000 1.239 89 F HN -0.078 nan 8.300 nan 0.000 0.448 90 N N 3.373 121.484 118.700 -0.983 0.000 2.284 90 N HA 0.230 4.970 4.740 -0.001 0.000 0.300 90 N C -0.188 174.652 175.510 -1.116 0.000 1.047 90 N CA -0.428 52.195 53.050 -0.711 0.000 0.821 90 N CB 2.215 40.461 38.487 -0.403 0.000 1.337 90 N HN 0.622 nan 8.380 nan 0.000 0.482 91 S N 0.638 116.050 115.700 -0.481 0.000 2.489 91 S HA 0.068 4.537 4.470 -0.001 0.000 0.228 91 S C 0.206 174.856 174.600 0.083 0.000 0.995 91 S CA 0.421 58.438 58.200 -0.305 0.000 0.934 91 S CB -0.070 62.905 63.200 -0.375 0.000 0.771 91 S HN 0.515 nan 8.310 nan 0.000 0.522 92 F N 0.935 121.031 119.950 0.244 0.000 2.480 92 F HA 0.686 5.213 4.527 -0.001 0.000 0.329 92 F C 0.258 176.181 175.800 0.204 0.000 1.091 92 F CA -0.473 57.756 58.000 0.382 0.000 0.972 92 F CB 1.328 40.584 39.000 0.427 0.000 1.150 92 F HN -0.001 nan 8.300 nan 0.000 0.467 93 G N 4.513 112.738 108.800 -0.958 0.000 2.684 93 G HA2 0.657 4.617 3.960 -0.001 0.000 0.290 93 G HA3 0.657 4.617 3.960 -0.001 0.000 0.290 93 G C -1.972 172.397 174.900 -0.886 0.000 1.425 93 G CA -1.137 43.569 45.100 -0.657 0.000 0.822 93 G HN 0.660 nan 8.290 nan 0.000 0.482 94 R N -0.426 119.734 120.500 -0.567 0.000 2.673 94 R HA 0.779 5.119 4.340 -0.001 0.000 0.281 94 R C -1.310 174.426 176.300 -0.939 0.000 0.991 94 R CA -0.754 55.008 56.100 -0.563 0.000 0.896 94 R CB 2.400 32.652 30.300 -0.081 0.000 1.201 94 R HN 0.609 nan 8.270 nan 0.000 0.457 95 T N -0.061 113.964 114.554 -0.882 0.000 2.816 95 T HA 0.818 5.168 4.350 -0.001 0.000 0.299 95 T C -1.741 172.792 174.700 -0.279 0.000 1.230 95 T CA -0.372 61.206 62.100 -0.870 0.000 1.007 95 T CB 1.983 70.549 68.868 -0.503 0.000 1.289 95 T HN 0.746 nan 8.240 nan 0.000 0.508 96 A N 1.048 123.922 122.820 0.089 0.000 2.609 96 A HA 0.815 5.135 4.320 -0.001 0.000 0.291 96 A C -0.292 177.480 177.584 0.314 0.000 1.096 96 A CA -0.512 51.727 52.037 0.337 0.000 0.684 96 A CB 1.239 20.624 19.000 0.642 0.000 1.282 96 A HN 1.099 nan 8.150 nan 0.000 0.412 97 T N -0.361 114.375 114.554 0.303 0.000 2.837 97 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 97 T C 0.457 175.207 174.700 0.084 0.000 0.984 97 T CA 0.255 62.503 62.100 0.246 0.000 1.049 97 T CB 0.670 69.702 68.868 0.273 0.000 0.947 97 T HN 1.576 nan 8.240 nan 0.000 0.472 98 T N 1.204 115.776 114.554 0.031 0.000 2.934 98 T HA 0.097 4.447 4.350 -0.001 0.000 0.306 98 T C 0.632 175.349 174.700 0.029 0.000 1.042 98 T CA -0.537 61.513 62.100 -0.084 0.000 1.145 98 T CB -0.173 68.680 68.868 -0.024 0.000 0.982 98 T HN 0.426 nan 8.240 nan 0.000 0.544 99 F N 1.543 121.513 119.950 0.033 0.000 2.546 99 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 99 F C 1.815 177.635 175.800 0.034 0.000 1.120 99 F CA 0.021 58.041 58.000 0.035 0.000 1.456 99 F CB -0.717 38.298 39.000 0.024 0.000 1.088 99 F HN 0.720 nan 8.300 nan 0.000 0.572 100 D N -0.175 120.322 120.400 0.161 0.000 2.818 100 D HA 0.149 4.788 4.640 -0.001 0.000 0.250 100 D C 2.187 178.532 176.300 0.075 0.000 1.496 100 D CA 0.578 54.640 54.000 0.105 0.000 1.192 100 D CB -0.863 39.983 40.800 0.077 0.000 0.963 100 D HN 0.036 nan 8.370 nan 0.000 0.259 101 A N 0.559 123.410 122.820 0.051 0.000 1.986 101 A HA 0.133 4.452 4.320 -0.001 0.000 0.220 101 A C 1.932 179.536 177.584 0.034 0.000 1.171 101 A CA 2.655 54.714 52.037 0.036 0.000 0.640 101 A CB -1.393 17.620 19.000 0.021 0.000 0.811 101 A HN 0.956 nan 8.150 nan 0.000 0.451 102 G N -0.862 107.968 108.800 0.049 0.000 2.272 102 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.280 102 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.280 102 G C -0.176 174.744 174.900 0.035 0.000 1.067 102 G CA 0.628 45.764 45.100 0.060 0.000 0.902 102 G HN 0.833 nan 8.290 nan 0.000 0.500 103 E N -0.356 119.857 120.200 0.022 0.000 2.256 103 E HA 0.674 5.024 4.350 -0.001 0.000 0.267 103 E C 0.571 177.185 176.600 0.023 0.000 0.892 103 E CA -1.406 54.956 56.400 -0.062 0.000 0.775 103 E CB 1.393 31.022 29.700 -0.119 0.000 1.207 103 E HN 0.427 nan 8.360 nan 0.000 0.420 104 W N 1.953 123.256 121.300 0.005 0.000 2.655 104 W HA 0.711 5.371 4.660 -0.001 0.000 0.358 104 W C -0.967 175.529 176.519 -0.038 0.000 1.100 104 W CA -0.897 56.440 57.345 -0.014 0.000 1.195 104 W CB 0.769 30.215 29.460 -0.023 0.000 1.403 104 W HN 0.569 nan 8.180 nan 0.000 0.589 105 T N -0.366 114.317 114.554 0.215 0.000 2.894 105 T HA 0.676 5.026 4.350 -0.001 0.000 0.309 105 T C -1.853 172.858 174.700 0.019 0.000 1.208 105 T CA -0.761 61.335 62.100 -0.006 0.000 1.016 105 T CB 2.242 71.045 68.868 -0.109 0.000 1.192 105 T HN 0.604 nan 8.240 nan 0.000 0.491 106 L N 1.336 122.486 121.223 -0.121 0.000 2.472 106 L HA 0.585 4.925 4.340 -0.001 0.000 0.260 106 L C -1.473 175.193 176.870 -0.341 0.000 0.963 106 L CA -0.483 54.260 54.840 -0.162 0.000 0.829 106 L CB 2.161 44.254 42.059 0.056 0.000 1.348 106 L HN 0.884 nan 8.230 nan 0.000 0.408 107 H N 3.086 122.186 119.070 0.049 0.000 2.595 107 H HA 0.611 5.166 4.556 -0.001 0.000 0.313 107 H C -0.589 174.776 175.328 0.062 0.000 1.023 107 H CA -0.184 55.908 56.048 0.073 0.000 1.218 107 H CB 1.793 31.601 29.762 0.076 0.000 1.403 107 H HN 0.695 nan 8.280 nan 0.000 0.477 108 T N 1.505 116.145 114.554 0.143 0.000 2.626 108 T HA 0.457 4.807 4.350 -0.001 0.000 0.299 108 T C -1.067 173.629 174.700 -0.007 0.000 1.181 108 T CA -0.421 61.740 62.100 0.102 0.000 1.053 108 T CB 1.000 69.933 68.868 0.109 0.000 1.566 108 T HN 0.337 nan 8.240 nan 0.000 0.486 109 V N 0.458 120.333 119.914 -0.064 0.000 2.715 109 V HA 0.732 4.852 4.120 -0.001 0.000 0.310 109 V C -0.169 175.813 176.094 -0.187 0.000 1.054 109 V CA -1.107 61.062 62.300 -0.218 0.000 0.928 109 V CB 1.453 33.017 31.823 -0.432 0.000 1.007 109 V HN 0.982 nan 8.190 nan 0.000 0.437 110 K N 4.849 125.107 120.400 -0.237 0.000 2.436 110 K HA 0.287 4.606 4.320 -0.001 0.000 0.282 110 K C -2.174 174.204 176.600 -0.369 0.000 1.044 110 K CA -1.225 54.824 56.287 -0.396 0.000 1.028 110 K CB 0.587 32.780 32.500 -0.512 0.000 0.919 110 K HN 0.721 nan 8.250 nan 0.000 0.474 111 P HA 0.037 nan 4.420 nan 0.000 0.271 111 P C -0.100 177.003 177.300 -0.329 0.000 1.218 111 P CA -0.286 62.609 63.100 -0.341 0.000 0.780 111 P CB 0.978 32.493 31.700 -0.308 0.000 0.901 112 G N 1.542 110.141 108.800 -0.334 0.000 2.616 112 G HA2 0.335 4.294 3.960 -0.001 0.000 0.268 112 G HA3 0.335 4.294 3.960 -0.001 0.000 0.268 112 G C -0.380 174.378 174.900 -0.236 0.000 1.213 112 G CA -0.579 44.365 45.100 -0.260 0.000 0.926 112 G HN 0.387 nan 8.290 nan 0.000 0.523 113 V N -0.109 119.711 119.914 -0.157 0.000 2.649 113 V HA 0.425 4.544 4.120 -0.001 0.000 0.292 113 V C 0.557 176.595 176.094 -0.094 0.000 1.055 113 V CA -0.146 62.096 62.300 -0.097 0.000 1.023 113 V CB 1.139 32.934 31.823 -0.046 0.000 0.992 113 V HN 0.749 nan 8.190 nan 0.000 0.480 114 V N 2.163 122.052 119.914 -0.042 0.000 2.962 114 V HA 0.715 4.835 4.120 -0.001 0.000 0.313 114 V C -0.570 175.555 176.094 0.052 0.000 1.099 114 V CA -1.179 61.120 62.300 -0.000 0.000 0.971 114 V CB 2.275 34.110 31.823 0.019 0.000 1.028 114 V HN 0.707 nan 8.190 nan 0.000 0.430 115 N N 2.990 121.718 118.700 0.047 0.000 2.508 115 N HA 0.370 5.110 4.740 -0.001 0.000 0.285 115 N C -0.188 175.351 175.510 0.048 0.000 1.144 115 N CA -0.369 52.706 53.050 0.043 0.000 0.978 115 N CB 1.040 39.543 38.487 0.027 0.000 1.180 115 N HN 1.041 nan 8.380 nan 0.000 0.484 116 N N -0.373 118.347 118.700 0.032 0.000 2.364 116 N HA 0.179 4.918 4.740 -0.001 0.000 0.264 116 N C 0.747 176.264 175.510 0.011 0.000 1.263 116 N CA -0.228 52.830 53.050 0.013 0.000 0.959 116 N CB 0.026 38.512 38.487 -0.001 0.000 1.204 116 N HN 0.430 nan 8.380 nan 0.000 0.550 117 A N -0.194 122.626 122.820 -0.000 0.000 1.940 117 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 117 A C 2.012 179.599 177.584 0.005 0.000 1.176 117 A CA 2.153 54.192 52.037 0.002 0.000 0.631 117 A CB -1.426 17.572 19.000 -0.004 0.000 0.814 117 A HN 0.912 nan 8.150 nan 0.000 0.446 118 A N -1.960 120.862 122.820 0.003 0.000 2.235 118 A HA 0.396 4.715 4.320 -0.001 0.000 0.208 118 A C 1.843 179.431 177.584 0.007 0.000 1.172 118 A CA 1.231 53.271 52.037 0.005 0.000 0.786 118 A CB -1.015 17.987 19.000 0.003 0.000 0.804 118 A HN 1.907 nan 8.150 nan 0.000 0.479 119 G N -1.903 106.903 108.800 0.010 0.000 2.176 119 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.253 119 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.253 119 G C 0.220 175.127 174.900 0.012 0.000 0.979 119 G CA 0.135 45.242 45.100 0.011 0.000 0.641 119 G HN 0.790 nan 8.290 nan 0.000 0.530 120 V N 3.633 123.555 119.914 0.013 0.000 2.488 120 V HA 0.426 4.546 4.120 -0.001 0.000 0.277 120 V C -1.176 174.932 176.094 0.024 0.000 1.046 120 V CA -1.177 61.132 62.300 0.015 0.000 0.986 120 V CB 1.336 33.166 31.823 0.012 0.000 0.989 120 V HN 0.257 nan 8.190 nan 0.000 0.475 121 P HA 0.230 nan 4.420 nan 0.000 0.275 121 P C -0.748 176.588 177.300 0.061 0.000 1.227 121 P CA -0.213 62.910 63.100 0.038 0.000 0.781 121 P CB 0.827 32.543 31.700 0.027 0.000 0.906 122 M N 1.820 121.477 119.600 0.095 0.000 2.423 122 M HA 0.499 4.979 4.480 -0.001 0.000 0.335 122 M C 0.626 177.053 176.300 0.211 0.000 1.177 122 M CA -0.886 54.509 55.300 0.158 0.000 1.038 122 M CB 1.845 34.564 32.600 0.198 0.000 1.641 122 M HN 0.322 nan 8.290 nan 0.000 0.455 123 A N 3.564 126.565 122.820 0.303 0.000 2.445 123 A HA 0.428 4.747 4.320 -0.001 0.000 0.242 123 A C -2.275 175.515 177.584 0.343 0.000 1.075 123 A CA -1.176 51.056 52.037 0.325 0.000 0.777 123 A CB -0.800 18.447 19.000 0.410 0.000 1.013 123 A HN 0.492 nan 8.150 nan 0.000 0.493 124 P HA 0.049 nan 4.420 nan 0.000 0.263 124 P C -0.665 176.664 177.300 0.048 0.000 1.175 124 P CA 1.080 64.188 63.100 0.014 0.000 0.761 124 P CB 0.148 31.839 31.700 -0.016 0.000 0.794 125 H N 1.140 120.134 119.070 -0.127 0.000 3.014 125 H HA 0.530 5.085 4.556 -0.001 0.000 0.337 125 H C -1.391 173.800 175.328 -0.228 0.000 1.320 125 H CA -1.074 54.729 56.048 -0.407 0.000 1.128 125 H CB 0.796 30.014 29.762 -0.908 0.000 1.862 125 H HN 0.210 nan 8.280 nan 0.000 0.536 126 I N 2.144 122.603 120.570 -0.185 0.000 2.406 126 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 126 I C -0.488 175.639 176.117 0.016 0.000 0.999 126 I CA -0.873 60.377 61.300 -0.084 0.000 1.124 126 I CB 1.728 39.651 38.000 -0.127 0.000 1.289 126 I HN 0.383 nan 8.210 nan 0.000 0.441 127 N N 7.681 126.479 118.700 0.163 0.000 2.444 127 N HA 0.508 5.248 4.740 -0.001 0.000 0.271 127 N C -0.686 174.945 175.510 0.202 0.000 1.069 127 N CA -0.065 53.122 53.050 0.227 0.000 0.965 127 N CB 2.014 40.698 38.487 0.329 0.000 1.092 127 N HN 0.445 nan 8.380 nan 0.000 0.476 128 I N 0.641 121.335 120.570 0.207 0.000 2.646 128 I HA 0.265 4.434 4.170 -0.001 0.000 0.299 128 I C -0.139 176.126 176.117 0.246 0.000 1.036 128 I CA -0.662 60.731 61.300 0.155 0.000 1.074 128 I CB 1.957 40.012 38.000 0.091 0.000 1.258 128 I HN 0.220 nan 8.210 nan 0.000 0.430 129 S N 5.343 121.145 115.700 0.170 0.000 2.605 129 S HA 0.511 4.980 4.470 -0.001 0.000 0.308 129 S C -0.868 173.705 174.600 -0.045 0.000 1.113 129 S CA -0.435 57.831 58.200 0.111 0.000 1.049 129 S CB 1.645 64.998 63.200 0.255 0.000 1.001 129 S HN 0.364 nan 8.310 nan 0.000 0.480 130 L N 4.456 125.558 121.223 -0.201 0.000 2.282 130 L HA 0.730 5.069 4.340 -0.001 0.000 0.288 130 L C -1.707 174.988 176.870 -0.291 0.000 1.033 130 L CA -0.123 54.632 54.840 -0.142 0.000 0.807 130 L CB -0.007 41.998 42.059 -0.090 0.000 1.209 130 L HN 0.498 nan 8.230 nan 0.000 0.423 131 F N 4.229 124.227 119.950 0.081 0.000 2.546 131 F HA 0.926 5.452 4.527 -0.001 0.000 0.320 131 F C 0.276 176.136 175.800 0.101 0.000 1.076 131 F CA -0.146 57.931 58.000 0.129 0.000 0.928 131 F CB 2.008 41.162 39.000 0.257 0.000 1.189 131 F HN 0.736 nan 8.300 nan 0.000 0.465 132 A N 1.654 124.610 122.820 0.226 0.000 2.517 132 A HA 0.499 4.818 4.320 -0.001 0.000 0.296 132 A C -1.141 176.472 177.584 0.048 0.000 0.983 132 A CA -1.090 51.019 52.037 0.120 0.000 0.634 132 A CB 0.919 19.981 19.000 0.103 0.000 1.341 132 A HN 0.830 nan 8.150 nan 0.000 0.438 133 R N 0.359 120.866 120.500 0.010 0.000 2.538 133 R HA 0.371 4.711 4.340 -0.001 0.000 0.282 133 R C 1.217 177.508 176.300 -0.016 0.000 1.009 133 R CA 2.020 58.102 56.100 -0.029 0.000 1.063 133 R CB -0.036 30.229 30.300 -0.059 0.000 0.945 133 R HN 2.526 nan 8.270 nan 0.000 0.414 134 G N 3.800 112.586 108.800 -0.024 0.000 2.217 134 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.246 134 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.246 134 G C 0.141 175.019 174.900 -0.037 0.000 0.990 134 G CA 0.172 45.257 45.100 -0.025 0.000 0.627 134 G HN 0.578 nan 8.290 nan 0.000 0.522 135 I N 2.000 122.548 120.570 -0.036 0.000 2.330 135 I HA 0.271 4.440 4.170 -0.001 0.000 0.286 135 I C 1.000 177.088 176.117 -0.049 0.000 1.025 135 I CA -0.990 60.269 61.300 -0.068 0.000 1.197 135 I CB 1.237 39.182 38.000 -0.091 0.000 1.358 135 I HN -0.055 nan 8.210 nan 0.000 0.467 136 N N 5.223 123.884 118.700 -0.064 0.000 2.142 136 N HA 0.000 4.740 4.740 -0.001 0.000 0.186 136 N C 0.297 175.784 175.510 -0.038 0.000 1.023 136 N CA 1.365 54.389 53.050 -0.044 0.000 0.852 136 N CB 0.530 38.988 38.487 -0.049 0.000 0.998 136 N HN 0.528 nan 8.380 nan 0.000 0.424 137 I N 1.206 121.716 120.570 -0.100 0.000 2.619 137 I HA 0.087 4.257 4.170 -0.001 0.000 0.292 137 I C -0.300 175.636 176.117 -0.302 0.000 1.100 137 I CA -0.937 60.279 61.300 -0.140 0.000 1.043 137 I CB 1.529 39.417 38.000 -0.188 0.000 1.239 137 I HN 0.132 nan 8.210 nan 0.000 0.420 138 H N 6.838 125.663 119.070 -0.408 0.000 2.972 138 H HA 0.176 4.731 4.556 -0.001 0.000 0.343 138 H C -1.264 173.643 175.328 -0.700 0.000 1.054 138 H CA -0.253 55.355 56.048 -0.733 0.000 1.412 138 H CB 0.420 29.302 29.762 -1.467 0.000 1.385 138 H HN 0.497 nan 8.280 nan 0.000 0.600 139 L N 4.229 125.062 121.223 -0.651 0.000 2.281 139 L HA 0.150 4.490 4.340 -0.001 0.000 0.285 139 L C 0.364 177.056 176.870 -0.297 0.000 1.074 139 L CA -0.428 54.061 54.840 -0.585 0.000 0.817 139 L CB 0.438 41.977 42.059 -0.866 0.000 1.168 139 L HN 0.542 nan 8.230 nan 0.000 0.434 140 H N 1.912 121.007 119.070 0.041 0.000 2.517 140 H HA 0.417 4.973 4.556 -0.001 0.000 0.317 140 H C -0.127 175.487 175.328 0.477 0.000 1.080 140 H CA -0.078 56.141 56.048 0.286 0.000 1.301 140 H CB 1.966 31.948 29.762 0.367 0.000 1.425 140 H HN 0.526 nan 8.280 nan 0.000 0.471 141 T N 2.547 117.452 114.554 0.586 0.000 2.778 141 T HA 0.577 4.927 4.350 -0.001 0.000 0.293 141 T C -0.730 174.254 174.700 0.473 0.000 1.144 141 T CA -0.752 61.625 62.100 0.462 0.000 1.010 141 T CB 1.871 70.926 68.868 0.312 0.000 1.325 141 T HN 0.600 nan 8.240 nan 0.000 0.515 142 R N 1.083 121.829 120.500 0.409 0.000 2.673 142 R HA 0.588 4.927 4.340 -0.001 0.000 0.281 142 R C -1.382 174.856 176.300 -0.103 0.000 0.991 142 R CA -0.765 55.444 56.100 0.181 0.000 0.896 142 R CB 2.017 32.449 30.300 0.219 0.000 1.201 142 R HN 0.517 nan 8.270 nan 0.000 0.457 143 L N 3.543 124.495 121.223 -0.451 0.000 2.296 143 L HA 0.515 4.854 4.340 -0.001 0.000 0.286 143 L C -1.443 174.959 176.870 -0.781 0.000 1.023 143 L CA -0.548 53.755 54.840 -0.896 0.000 0.812 143 L CB 0.618 42.015 42.059 -1.104 0.000 1.223 143 L HN 0.590 nan 8.230 nan 0.000 0.421 144 Y N 3.447 123.404 120.300 -0.572 0.000 2.602 144 Y HA 0.533 5.083 4.550 -0.001 0.000 0.330 144 Y C -0.587 174.903 175.900 -0.684 0.000 1.114 144 Y CA -0.416 57.410 58.100 -0.457 0.000 1.182 144 Y CB 1.700 40.097 38.460 -0.106 0.000 1.305 144 Y HN 0.354 nan 8.280 nan 0.000 0.502 145 F N 0.878 120.861 119.950 0.056 0.000 2.443 145 F HA 0.222 4.748 4.527 -0.001 0.000 0.335 145 F C 1.013 176.880 175.800 0.112 0.000 1.104 145 F CA -1.105 56.865 58.000 -0.050 0.000 1.013 145 F CB 1.043 39.880 39.000 -0.273 0.000 1.136 145 F HN 0.561 nan 8.300 nan 0.000 0.470 146 D N 0.262 120.870 120.400 0.347 0.000 2.264 146 D HA -0.187 4.452 4.640 -0.001 0.000 0.208 146 D C 0.789 177.225 176.300 0.228 0.000 0.966 146 D CA 1.011 55.160 54.000 0.249 0.000 0.864 146 D CB -0.595 40.328 40.800 0.206 0.000 0.933 146 D HN 0.615 nan 8.370 nan 0.000 0.499 147 D N -0.068 120.508 120.400 0.294 0.000 2.325 147 D HA -0.036 4.603 4.640 -0.001 0.000 0.234 147 D C 0.286 176.676 176.300 0.149 0.000 1.122 147 D CA -0.005 54.114 54.000 0.197 0.000 0.850 147 D CB -0.153 40.764 40.800 0.196 0.000 0.921 147 D HN 0.132 nan 8.370 nan 0.000 0.513 148 E N -0.052 120.247 120.200 0.165 0.000 3.157 148 E HA 0.285 4.634 4.350 -0.001 0.000 0.203 148 E C 1.067 177.730 176.600 0.106 0.000 0.982 148 E CA -0.208 56.268 56.400 0.127 0.000 1.217 148 E CB 0.950 30.750 29.700 0.168 0.000 1.123 148 E HN 0.294 nan 8.360 nan 0.000 0.457 149 A N 0.877 123.748 122.820 0.086 0.000 1.958 149 A HA -0.302 4.017 4.320 -0.001 0.000 0.221 149 A C 2.128 179.735 177.584 0.038 0.000 1.178 149 A CA 1.585 53.655 52.037 0.056 0.000 0.642 149 A CB -0.234 18.794 19.000 0.046 0.000 0.816 149 A HN 0.256 nan 8.150 nan 0.000 0.453 150 Q N -0.829 118.995 119.800 0.039 0.000 2.002 150 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 150 Q C 2.551 178.569 176.000 0.030 0.000 0.988 150 Q CA 1.561 57.380 55.803 0.028 0.000 0.843 150 Q CB -0.439 28.313 28.738 0.024 0.000 0.908 150 Q HN 0.693 nan 8.270 nan 0.000 0.420 151 A N 1.756 124.604 122.820 0.046 0.000 1.865 151 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 151 A C 1.792 179.408 177.584 0.054 0.000 1.191 151 A CA 1.850 53.922 52.037 0.059 0.000 0.623 151 A CB -0.745 18.306 19.000 0.085 0.000 0.826 151 A HN 0.329 nan 8.150 nan 0.000 0.444 152 N N 0.584 119.313 118.700 0.049 0.000 2.137 152 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 152 N C 1.729 177.206 175.510 -0.056 0.000 1.017 152 N CA 1.634 54.666 53.050 -0.031 0.000 0.859 152 N CB -0.640 37.823 38.487 -0.039 0.000 1.002 152 N HN 0.512 nan 8.380 nan 0.000 0.428 153 A N 0.706 123.514 122.820 -0.019 0.000 2.019 153 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 153 A C 1.901 179.475 177.584 -0.016 0.000 1.164 153 A CA 1.242 53.267 52.037 -0.020 0.000 0.644 153 A CB -0.127 18.869 19.000 -0.006 0.000 0.805 153 A HN 0.255 nan 8.150 nan 0.000 0.449 154 K N -1.515 118.883 120.400 -0.004 0.000 2.353 154 K HA 0.121 4.440 4.320 -0.001 0.000 0.195 154 K C 0.185 176.789 176.600 0.006 0.000 1.031 154 K CA -0.248 56.041 56.287 0.003 0.000 1.079 154 K CB -0.009 32.499 32.500 0.013 0.000 0.857 154 K HN 0.391 nan 8.250 nan 0.000 0.535 155 C N 3.934 123.235 119.300 0.001 0.000 2.517 155 C HA 0.029 4.489 4.460 -0.001 0.000 0.403 155 C C -0.866 174.125 174.990 0.001 0.000 1.467 155 C CA -1.553 57.476 59.018 0.018 0.000 1.542 155 C CB 0.398 28.146 27.740 0.013 0.000 2.482 155 C HN 0.338 nan 8.230 nan 0.000 0.610 156 P HA -0.092 nan 4.420 nan 0.000 0.218 156 P C 1.532 178.823 177.300 -0.015 0.000 1.149 156 P CA 1.381 64.479 63.100 -0.003 0.000 0.817 156 P CB 0.025 31.724 31.700 -0.002 0.000 0.785 157 V N -0.317 119.584 119.914 -0.022 0.000 2.346 157 V HA -0.141 3.979 4.120 -0.001 0.000 0.244 157 V C 2.549 178.648 176.094 0.008 0.000 1.037 157 V CA 1.138 63.409 62.300 -0.049 0.000 1.029 157 V CB -1.199 30.541 31.823 -0.139 0.000 0.663 157 V HN -0.014 nan 8.190 nan 0.000 0.454 158 L N 0.757 121.969 121.223 -0.019 0.000 2.127 158 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 158 L C 2.063 178.916 176.870 -0.029 0.000 1.089 158 L CA 1.790 56.584 54.840 -0.076 0.000 0.757 158 L CB -1.066 40.806 42.059 -0.312 0.000 0.899 158 L HN 0.375 nan 8.230 nan 0.000 0.434 159 N N -0.934 117.753 118.700 -0.021 0.000 2.515 159 N HA -0.053 4.687 4.740 -0.001 0.000 0.185 159 N C 1.699 177.217 175.510 0.013 0.000 1.109 159 N CA 0.557 53.603 53.050 -0.008 0.000 0.903 159 N CB 0.157 38.638 38.487 -0.010 0.000 0.969 159 N HN 0.402 nan 8.380 nan 0.000 0.450 160 L N 0.647 121.890 121.223 0.033 0.000 2.270 160 L HA 0.133 4.473 4.340 -0.001 0.000 0.210 160 L C 0.755 177.668 176.870 0.071 0.000 1.104 160 L CA 0.319 55.191 54.840 0.052 0.000 0.804 160 L CB 0.032 42.128 42.059 0.061 0.000 0.937 160 L HN 0.014 nan 8.230 nan 0.000 0.450 161 I N 0.571 121.189 120.570 0.080 0.000 2.505 161 I HA -0.066 4.104 4.170 -0.001 0.000 0.287 161 I C 1.402 177.536 176.117 0.029 0.000 1.104 161 I CA 0.080 61.418 61.300 0.064 0.000 1.387 161 I CB 0.774 38.807 38.000 0.055 0.000 1.404 161 I HN 0.207 nan 8.210 nan 0.000 0.528 162 E N 4.277 124.493 120.200 0.025 0.000 2.049 162 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 162 E C 0.320 176.922 176.600 0.004 0.000 1.007 162 E CA 1.240 57.649 56.400 0.014 0.000 0.809 162 E CB 0.121 29.829 29.700 0.014 0.000 0.749 162 E HN 0.565 nan 8.360 nan 0.000 0.450 163 Q N 0.337 120.137 119.800 -0.001 0.000 2.360 163 Q HA 0.111 4.450 4.340 -0.001 0.000 0.254 163 Q C -1.771 174.221 176.000 -0.014 0.000 0.975 163 Q CA -1.954 53.844 55.803 -0.008 0.000 0.912 163 Q CB 1.180 29.911 28.738 -0.011 0.000 1.212 163 Q HN 0.054 nan 8.270 nan 0.000 0.452 164 P HA -0.260 nan 4.420 nan 0.000 0.218 164 P C 0.624 177.911 177.300 -0.022 0.000 1.154 164 P CA 1.589 64.678 63.100 -0.018 0.000 0.872 164 P CB 0.458 32.149 31.700 -0.015 0.000 0.790 165 Q N -0.310 119.478 119.800 -0.021 0.000 2.197 165 Q HA -0.145 4.195 4.340 -0.001 0.000 0.207 165 Q C 2.243 178.224 176.000 -0.031 0.000 0.984 165 Q CA 1.502 57.291 55.803 -0.023 0.000 0.869 165 Q CB -0.858 27.866 28.738 -0.022 0.000 0.906 165 Q HN 0.389 nan 8.270 nan 0.000 0.426 166 R N 0.030 120.509 120.500 -0.035 0.000 2.193 166 R HA 0.099 4.438 4.340 -0.001 0.000 0.213 166 R C 2.020 178.289 176.300 -0.053 0.000 1.055 166 R CA 0.525 56.594 56.100 -0.051 0.000 0.995 166 R CB -0.002 30.265 30.300 -0.055 0.000 0.893 166 R HN 0.233 nan 8.270 nan 0.000 0.459 167 R N 0.837 121.313 120.500 -0.040 0.000 2.115 167 R HA -0.078 4.262 4.340 -0.001 0.000 0.226 167 R C 1.700 177.980 176.300 -0.034 0.000 1.100 167 R CA 0.975 57.048 56.100 -0.044 0.000 0.980 167 R CB -0.029 30.235 30.300 -0.059 0.000 0.875 167 R HN 0.300 nan 8.270 nan 0.000 0.445 168 E N 0.025 120.211 120.200 -0.024 0.000 2.265 168 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 168 E C 1.816 178.428 176.600 0.019 0.000 0.996 168 E CA 1.623 58.022 56.400 -0.002 0.000 0.832 168 E CB -0.003 29.693 29.700 -0.006 0.000 0.756 168 E HN 0.425 nan 8.360 nan 0.000 0.491 169 T N -1.158 113.392 114.554 -0.007 0.000 3.007 169 T HA -0.061 4.289 4.350 -0.001 0.000 0.270 169 T C 1.623 176.374 174.700 0.084 0.000 1.107 169 T CA 0.603 62.689 62.100 -0.022 0.000 1.118 169 T CB -0.062 68.742 68.868 -0.106 0.000 0.889 169 T HN 0.102 nan 8.240 nan 0.000 0.506 170 L N -0.207 121.110 121.223 0.156 0.000 2.607 170 L HA 0.465 4.805 4.340 -0.001 0.000 0.228 170 L C 0.282 177.370 176.870 0.364 0.000 1.123 170 L CA -0.089 54.960 54.840 0.348 0.000 0.890 170 L CB 0.046 42.265 42.059 0.266 0.000 1.103 170 L HN 0.268 nan 8.230 nan 0.000 0.468 171 I N 0.779 121.502 120.570 0.254 0.000 2.312 171 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 171 I C 0.625 176.884 176.117 0.237 0.000 1.008 171 I CA -0.220 61.192 61.300 0.187 0.000 1.226 171 I CB 1.446 39.513 38.000 0.111 0.000 1.371 171 I HN -0.055 nan 8.210 nan 0.000 0.468 172 A N 5.338 128.264 122.820 0.177 0.000 2.401 172 A HA 0.639 4.958 4.320 -0.001 0.000 0.259 172 A C 0.331 178.095 177.584 0.299 0.000 1.103 172 A CA -0.498 51.692 52.037 0.254 0.000 0.789 172 A CB 0.233 19.253 19.000 0.034 0.000 1.035 172 A HN 0.698 nan 8.150 nan 0.000 0.491 173 K N 2.768 123.336 120.400 0.280 0.000 2.253 173 K HA 0.427 4.746 4.320 -0.001 0.000 0.277 173 K C 0.183 176.904 176.600 0.202 0.000 1.053 173 K CA -0.527 55.892 56.287 0.221 0.000 0.892 173 K CB 0.342 32.918 32.500 0.126 0.000 1.102 173 K HN 0.896 nan 8.250 nan 0.000 0.469 174 R N 1.187 121.782 120.500 0.158 0.000 2.570 174 R HA 0.376 4.715 4.340 -0.001 0.000 0.277 174 R C 0.120 176.334 176.300 -0.143 0.000 1.039 174 R CA 0.749 56.723 56.100 -0.210 0.000 1.065 174 R CB -0.187 29.987 30.300 -0.209 0.000 0.964 174 R HN 1.009 nan 8.270 nan 0.000 0.428 175 C N 0.406 119.576 119.300 -0.216 0.000 3.292 175 C HA 0.677 5.137 4.460 -0.001 0.000 0.369 175 C C -0.937 173.971 174.990 -0.135 0.000 1.664 175 C CA -1.037 57.910 59.018 -0.118 0.000 1.204 175 C CB 1.383 29.087 27.740 -0.060 0.000 1.978 175 C HN 0.902 nan 8.230 nan 0.000 0.435 176 E N -0.372 119.781 120.200 -0.078 0.000 2.293 176 E HA 0.741 5.091 4.350 -0.001 0.000 0.270 176 E C -1.957 174.623 176.600 -0.034 0.000 0.879 176 E CA -0.508 55.856 56.400 -0.061 0.000 0.756 176 E CB 2.342 32.013 29.700 -0.049 0.000 1.208 176 E HN 0.651 nan 8.360 nan 0.000 0.428 177 V N 4.570 124.473 119.914 -0.019 0.000 2.482 177 V HA 0.214 4.334 4.120 -0.001 0.000 0.295 177 V C -0.736 175.364 176.094 0.010 0.000 1.026 177 V CA -0.565 61.734 62.300 -0.002 0.000 0.856 177 V CB 1.676 33.500 31.823 0.002 0.000 1.001 177 V HN 0.978 nan 8.190 nan 0.000 0.424 178 D N 4.397 124.802 120.400 0.007 0.000 2.708 178 D HA -0.197 4.442 4.640 -0.001 0.000 0.236 178 D C 1.259 177.563 176.300 0.007 0.000 1.146 178 D CA 1.309 55.315 54.000 0.010 0.000 0.662 178 D CB -0.640 40.173 40.800 0.020 0.000 1.059 178 D HN 1.420 nan 8.370 nan 0.000 0.428 179 G N 0.487 109.286 108.800 -0.001 0.000 2.168 179 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.257 179 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.257 179 G C 0.251 175.149 174.900 -0.003 0.000 0.997 179 G CA 1.124 46.220 45.100 -0.005 0.000 0.708 179 G HN 0.611 nan 8.290 nan 0.000 0.520 180 K N 0.378 120.780 120.400 0.003 0.000 2.156 180 K HA 0.570 4.890 4.320 -0.001 0.000 0.254 180 K C 0.212 176.808 176.600 -0.008 0.000 0.950 180 K CA -0.415 55.880 56.287 0.014 0.000 0.849 180 K CB 0.861 33.388 32.500 0.045 0.000 1.100 180 K HN 0.011 nan 8.250 nan 0.000 0.434 181 T N 2.147 116.696 114.554 -0.008 0.000 2.799 181 T HA 0.349 4.698 4.350 -0.001 0.000 0.296 181 T C -0.357 174.314 174.700 -0.048 0.000 0.947 181 T CA -0.344 61.716 62.100 -0.066 0.000 1.141 181 T CB 0.841 69.674 68.868 -0.058 0.000 0.891 181 T HN 0.609 nan 8.240 nan 0.000 0.533 182 A N 3.392 126.129 122.820 -0.137 0.000 2.430 182 A HA 0.844 5.163 4.320 -0.001 0.000 0.300 182 A C -1.660 175.815 177.584 -0.183 0.000 1.124 182 A CA -0.899 51.105 52.037 -0.054 0.000 0.766 182 A CB 1.335 20.320 19.000 -0.025 0.000 1.328 182 A HN 0.768 nan 8.150 nan 0.000 0.424 183 Y N -0.220 120.123 120.300 0.072 0.000 2.396 183 Y HA 0.530 5.080 4.550 -0.001 0.000 0.332 183 Y C 0.125 176.056 175.900 0.051 0.000 1.034 183 Y CA -0.443 57.718 58.100 0.102 0.000 1.057 183 Y CB 1.993 40.569 38.460 0.195 0.000 1.220 183 Y HN 0.760 nan 8.280 nan 0.000 0.440 184 R N 3.357 123.976 120.500 0.197 0.000 2.229 184 R HA 0.469 4.809 4.340 -0.001 0.000 0.328 184 R C -1.884 174.549 176.300 0.221 0.000 1.009 184 R CA -0.523 55.641 56.100 0.106 0.000 0.864 184 R CB 0.554 30.877 30.300 0.039 0.000 1.085 184 R HN 0.630 nan 8.270 nan 0.000 0.453 185 F N 4.543 124.495 119.950 0.003 0.000 2.513 185 F HA 0.328 4.854 4.527 -0.001 0.000 0.358 185 F C -1.085 174.807 175.800 0.154 0.000 1.118 185 F CA -1.049 57.013 58.000 0.105 0.000 1.037 185 F CB 1.007 40.124 39.000 0.195 0.000 1.276 185 F HN 0.469 nan 8.300 nan 0.000 0.446 186 D N 6.448 126.719 120.400 -0.215 0.000 2.177 186 D HA 0.413 5.052 4.640 -0.001 0.000 0.247 186 D C -0.151 175.940 176.300 -0.350 0.000 1.063 186 D CA 0.179 54.103 54.000 -0.127 0.000 0.867 186 D CB 2.114 42.949 40.800 0.058 0.000 1.168 186 D HN 0.404 nan 8.370 nan 0.000 0.445 187 I N 2.457 122.959 120.570 -0.113 0.000 2.389 187 I HA 0.285 4.455 4.170 -0.001 0.000 0.288 187 I C 0.239 176.420 176.117 0.107 0.000 0.999 187 I CA -0.668 60.576 61.300 -0.093 0.000 1.129 187 I CB 1.232 39.262 38.000 0.050 0.000 1.288 187 I HN -0.024 nan 8.210 nan 0.000 0.444 188 R N 6.476 127.017 120.500 0.067 0.000 2.275 188 R HA 0.430 4.769 4.340 -0.001 0.000 0.326 188 R C 0.747 177.157 176.300 0.182 0.000 0.973 188 R CA -0.483 55.698 56.100 0.134 0.000 0.854 188 R CB 1.573 31.898 30.300 0.043 0.000 1.156 188 R HN 0.681 nan 8.270 nan 0.000 0.487 189 I N 0.907 121.615 120.570 0.231 0.000 2.226 189 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 189 I C 1.131 177.374 176.117 0.210 0.000 1.100 189 I CA 1.549 63.008 61.300 0.265 0.000 1.374 189 I CB 0.067 38.127 38.000 0.100 0.000 1.057 189 I HN 0.530 nan 8.210 nan 0.000 0.413 190 Q N -0.356 119.516 119.800 0.119 0.000 2.418 190 Q HA 0.479 4.818 4.340 -0.001 0.000 0.282 190 Q C -0.402 175.618 176.000 0.033 0.000 1.044 190 Q CA 0.019 55.864 55.803 0.069 0.000 0.813 190 Q CB 2.285 31.048 28.738 0.042 0.000 1.428 190 Q HN 0.287 nan 8.270 nan 0.000 0.402 191 G N 2.035 110.844 108.800 0.014 0.000 2.482 191 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.214 191 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.214 191 G C -0.853 174.035 174.900 -0.021 0.000 1.271 191 G CA -0.123 44.972 45.100 -0.009 0.000 0.944 191 G HN 0.803 nan 8.290 nan 0.000 0.568 192 E N 1.377 121.556 120.200 -0.036 0.000 2.415 192 E HA 0.390 4.740 4.350 -0.001 0.000 0.260 192 E C 1.348 177.914 176.600 -0.056 0.000 1.016 192 E CA 1.071 57.443 56.400 -0.046 0.000 0.924 192 E CB -0.385 29.282 29.700 -0.056 0.000 0.961 192 E HN 2.418 nan 8.360 nan 0.000 0.459 193 G N 3.904 112.671 108.800 -0.055 0.000 2.160 193 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.251 193 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.251 193 G C 0.115 174.969 174.900 -0.076 0.000 1.008 193 G CA 0.456 45.516 45.100 -0.068 0.000 0.724 193 G HN 0.705 nan 8.290 nan 0.000 0.514 194 E N 0.869 121.034 120.200 -0.057 0.000 2.529 194 E HA 0.246 4.595 4.350 -0.001 0.000 0.259 194 E C 0.680 177.187 176.600 -0.154 0.000 0.966 194 E CA 0.582 56.951 56.400 -0.052 0.000 0.937 194 E CB 0.248 29.942 29.700 -0.010 0.000 0.923 194 E HN 0.254 nan 8.360 nan 0.000 0.468 195 T N 3.276 117.670 114.554 -0.267 0.000 2.919 195 T HA 0.118 4.468 4.350 -0.001 0.000 0.302 195 T C -0.169 174.033 174.700 -0.830 0.000 1.031 195 T CA -0.744 61.039 62.100 -0.528 0.000 1.127 195 T CB 0.984 69.449 68.868 -0.672 0.000 0.952 195 T HN 0.262 nan 8.240 nan 0.000 0.540 196 V N 4.082 123.616 119.914 -0.633 0.000 2.585 196 V HA 0.234 4.354 4.120 -0.001 0.000 0.296 196 V C -0.319 175.206 176.094 -0.948 0.000 1.035 196 V CA 0.164 62.092 62.300 -0.620 0.000 1.084 196 V CB -0.495 31.048 31.823 -0.466 0.000 0.953 196 V HN 0.634 nan 8.190 nan 0.000 0.483 197 F N 4.256 123.994 119.950 -0.353 0.000 2.532 197 F HA 0.726 5.252 4.527 -0.001 0.000 0.321 197 F C -0.219 175.425 175.800 -0.259 0.000 1.089 197 F CA -0.828 57.001 58.000 -0.286 0.000 0.926 197 F CB 1.478 40.399 39.000 -0.132 0.000 1.168 197 F HN 0.253 nan 8.300 nan 0.000 0.459 198 F N 0.489 120.638 119.950 0.331 0.000 2.497 198 F HA 0.520 5.046 4.527 -0.001 0.000 0.331 198 F C -0.292 175.618 175.800 0.182 0.000 1.060 198 F CA -1.012 57.147 58.000 0.265 0.000 0.989 198 F CB 1.214 40.425 39.000 0.351 0.000 1.245 198 F HN 0.268 nan 8.300 nan 0.000 0.486 199 D N 0.912 121.527 120.400 0.359 0.000 2.757 199 D HA 0.539 5.178 4.640 -0.001 0.000 0.249 199 D C -1.275 175.108 176.300 0.139 0.000 1.168 199 D CA -0.244 53.806 54.000 0.083 0.000 0.870 199 D CB 1.170 42.003 40.800 0.055 0.000 1.411 199 D HN 0.290 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.962 119.950 0.021 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 200 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574