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 3pca_1_D 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 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.472 122.043 120.570 0.002 0.000 2.416 2 I HA 0.247 4.416 4.170 -0.000 0.000 0.288 2 I C 0.235 176.354 176.117 0.002 0.000 1.051 2 I CA -0.074 61.227 61.300 0.002 0.000 1.375 2 I CB 0.425 38.426 38.000 0.002 0.000 1.407 2 I HN 0.273 nan 8.210 nan 0.000 0.516 3 E N 5.879 126.080 120.200 0.002 0.000 2.187 3 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 3 E C -0.580 176.021 176.600 0.002 0.000 0.896 3 E CA -0.875 55.526 56.400 0.002 0.000 0.766 3 E CB 2.783 32.483 29.700 0.001 0.000 1.142 3 E HN 0.214 nan 8.360 nan 0.000 0.408 4 L N 1.283 122.507 121.223 0.002 0.000 2.635 4 L HA 0.414 4.754 4.340 -0.000 0.000 0.250 4 L C 0.342 177.213 176.870 0.002 0.000 1.117 4 L CA -0.788 54.053 54.840 0.002 0.000 0.834 4 L CB 0.194 42.255 42.059 0.003 0.000 1.544 4 L HN 0.450 nan 8.230 nan 0.000 0.511 5 L N 2.618 123.842 121.223 0.001 0.000 2.416 5 L HA 0.210 4.549 4.340 -0.000 0.000 0.272 5 L C -1.784 175.087 176.870 0.002 0.000 1.161 5 L CA -1.620 53.221 54.840 0.001 0.000 0.845 5 L CB 0.078 42.137 42.059 0.001 0.000 1.119 5 L HN 0.468 nan 8.230 nan 0.000 0.464 6 P HA 0.074 nan 4.420 nan 0.000 0.275 6 P C -0.529 176.773 177.300 0.004 0.000 1.227 6 P CA -0.396 62.706 63.100 0.002 0.000 0.781 6 P CB 0.796 32.496 31.700 0.001 0.000 0.906 7 E N 1.239 121.443 120.200 0.006 0.000 2.404 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 7 E C -0.430 176.175 176.600 0.009 0.000 1.074 7 E CA -0.310 56.095 56.400 0.009 0.000 0.917 7 E CB 0.423 30.131 29.700 0.014 0.000 0.965 7 E HN 0.341 nan 8.360 nan 0.000 0.433 8 T N 5.537 120.097 114.554 0.011 0.000 2.902 8 T HA 0.129 4.479 4.350 -0.000 0.000 0.301 8 T C -2.199 172.511 174.700 0.016 0.000 1.012 8 T CA -0.945 61.161 62.100 0.010 0.000 1.151 8 T CB 0.494 69.367 68.868 0.009 0.000 0.946 8 T HN 0.393 nan 8.240 nan 0.000 0.542 9 P HA 0.208 nan 4.420 nan 0.000 0.271 9 P C -0.163 177.151 177.300 0.024 0.000 1.216 9 P CA -0.342 62.766 63.100 0.013 0.000 0.776 9 P CB 0.548 32.252 31.700 0.006 0.000 0.881 10 S N 2.190 117.909 115.700 0.033 0.000 2.603 10 S HA 0.250 4.719 4.470 -0.000 0.000 0.268 10 S C -0.490 174.133 174.600 0.038 0.000 1.317 10 S CA -0.298 57.936 58.200 0.056 0.000 1.012 10 S CB -0.018 63.226 63.200 0.073 0.000 0.926 10 S HN 0.330 nan 8.310 nan 0.000 0.539 11 Q N 1.021 120.850 119.800 0.049 0.000 2.418 11 Q HA 0.251 4.591 4.340 -0.000 0.000 0.282 11 Q C -0.551 175.478 176.000 0.050 0.000 1.044 11 Q CA -0.616 55.206 55.803 0.032 0.000 0.813 11 Q CB 1.581 30.328 28.738 0.016 0.000 1.428 11 Q HN 0.795 nan 8.270 nan 0.000 0.402 12 T N -0.064 114.510 114.554 0.032 0.000 2.906 12 T HA 0.161 4.510 4.350 -0.000 0.000 0.320 12 T C 1.187 175.906 174.700 0.032 0.000 1.088 12 T CA 0.851 62.975 62.100 0.041 0.000 1.120 12 T CB 0.533 69.405 68.868 0.008 0.000 1.000 12 T HN 0.635 nan 8.240 nan 0.000 0.550 13 A N 3.292 126.143 122.820 0.052 0.000 2.014 13 A HA 0.475 4.795 4.320 -0.000 0.000 0.218 13 A C 1.473 179.018 177.584 -0.066 0.000 1.163 13 A CA 1.098 53.126 52.037 -0.016 0.000 0.652 13 A CB -1.384 17.613 19.000 -0.004 0.000 0.808 13 A HN 2.029 nan 8.150 nan 0.000 0.449 14 G N -1.600 107.164 108.800 -0.059 0.000 2.795 14 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.664 14 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.664 14 G C -1.376 173.410 174.900 -0.190 0.000 1.381 14 G CA -0.183 44.845 45.100 -0.120 0.000 0.853 14 G HN 0.180 nan 8.290 nan 0.000 0.545 15 P HA -0.007 nan 4.420 nan 0.000 0.221 15 P C 0.748 177.824 177.300 -0.372 0.000 1.150 15 P CA 1.444 64.275 63.100 -0.448 0.000 0.800 15 P CB -0.002 31.222 31.700 -0.792 0.000 0.787 16 Y N -1.013 119.277 120.300 -0.018 0.000 2.583 16 Y HA 0.147 4.697 4.550 -0.001 0.000 0.294 16 Y C 2.221 178.074 175.900 -0.079 0.000 1.170 16 Y CA -0.980 57.119 58.100 -0.001 0.000 1.265 16 Y CB -1.290 37.164 38.460 -0.010 0.000 1.119 16 Y HN -0.222 nan 8.280 nan 0.000 0.522 17 V N 0.173 120.003 119.914 -0.141 0.000 2.453 17 V HA -0.378 3.742 4.120 -0.000 0.000 0.252 17 V C 1.881 177.773 176.094 -0.338 0.000 1.068 17 V CA 2.382 64.492 62.300 -0.315 0.000 1.070 17 V CB -0.251 31.311 31.823 -0.434 0.000 0.664 17 V HN 0.564 nan 8.190 nan 0.000 0.461 18 H N 0.450 119.526 119.070 0.010 0.000 2.353 18 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 18 H C 2.308 177.622 175.328 -0.025 0.000 1.103 18 H CA 2.485 58.548 56.048 0.025 0.000 1.293 18 H CB -0.460 29.416 29.762 0.189 0.000 1.372 18 H HN 0.641 nan 8.280 nan 0.000 0.501 19 I N -0.614 120.027 120.570 0.119 0.000 2.248 19 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 19 I C 2.309 178.411 176.117 -0.025 0.000 1.107 19 I CA 2.143 63.468 61.300 0.040 0.000 1.373 19 I CB -0.493 37.531 38.000 0.040 0.000 1.055 19 I HN 0.264 nan 8.210 nan 0.000 0.418 20 G N 1.140 109.896 108.800 -0.073 0.000 2.459 20 G HA2 0.167 4.126 3.960 -0.000 0.000 0.213 20 G HA3 0.167 4.126 3.960 -0.000 0.000 0.213 20 G C 1.486 176.299 174.900 -0.145 0.000 1.155 20 G CA 0.284 45.317 45.100 -0.112 0.000 0.811 20 G HN 0.441 nan 8.290 nan 0.000 0.534 21 L N -0.369 120.721 121.223 -0.221 0.000 2.966 21 L HA 0.515 4.854 4.340 -0.000 0.000 0.262 21 L C 0.742 177.586 176.870 -0.042 0.000 1.165 21 L CA 0.128 54.828 54.840 -0.233 0.000 0.978 21 L CB 1.002 42.631 42.059 -0.716 0.000 1.337 21 L HN 0.198 nan 8.230 nan 0.000 0.563 22 A N -0.222 122.578 122.820 -0.034 0.000 3.464 22 A HA 0.367 4.687 4.320 -0.000 0.000 0.243 22 A C 0.533 178.024 177.584 -0.156 0.000 1.100 22 A CA -0.337 51.653 52.037 -0.078 0.000 0.957 22 A CB 0.047 19.218 19.000 0.285 0.000 1.340 22 A HN 0.060 nan 8.150 nan 0.000 0.645 23 L N 0.587 121.710 121.223 -0.168 0.000 1.997 23 L HA -0.291 4.049 4.340 -0.000 0.000 0.227 23 L C 2.541 179.321 176.870 -0.150 0.000 1.087 23 L CA 2.765 57.531 54.840 -0.125 0.000 0.797 23 L CB -0.712 41.288 42.059 -0.098 0.000 0.902 23 L HN 0.724 nan 8.230 nan 0.000 0.441 24 E N -0.694 119.352 120.200 -0.258 0.000 2.048 24 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 24 E C 2.208 178.699 176.600 -0.182 0.000 1.021 24 E CA 1.451 57.716 56.400 -0.225 0.000 0.825 24 E CB -0.496 29.023 29.700 -0.302 0.000 0.756 24 E HN 0.562 nan 8.360 nan 0.000 0.454 25 A N 1.683 124.347 122.820 -0.260 0.000 1.927 25 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 25 A C 2.444 179.960 177.584 -0.114 0.000 1.185 25 A CA 2.141 54.009 52.037 -0.282 0.000 0.639 25 A CB -0.780 17.993 19.000 -0.378 0.000 0.820 25 A HN 0.331 nan 8.150 nan 0.000 0.451 26 A N -1.772 121.062 122.820 0.023 0.000 2.070 26 A HA 0.334 4.654 4.320 -0.000 0.000 0.220 26 A C 1.906 179.552 177.584 0.103 0.000 1.159 26 A CA 1.505 53.638 52.037 0.161 0.000 0.656 26 A CB -1.095 17.985 19.000 0.134 0.000 0.800 26 A HN 2.149 nan 8.150 nan 0.000 0.453 27 G N -0.792 108.026 108.800 0.031 0.000 2.248 27 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 27 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 27 G C -0.506 174.393 174.900 -0.001 0.000 1.085 27 G CA 0.135 45.243 45.100 0.015 0.000 0.845 27 G HN 0.510 nan 8.290 nan 0.000 0.494 28 N N 0.153 118.841 118.700 -0.020 0.000 2.312 28 N HA 0.645 5.384 4.740 -0.000 0.000 0.296 28 N C -2.531 172.957 175.510 -0.037 0.000 1.193 28 N CA -1.528 51.508 53.050 -0.024 0.000 0.773 28 N CB 2.131 40.606 38.487 -0.020 0.000 1.435 28 N HN 0.091 nan 8.380 nan 0.000 0.484 29 P HA 0.021 nan 4.420 nan 0.000 0.265 29 P C -0.021 177.256 177.300 -0.039 0.000 1.193 29 P CA 0.100 63.181 63.100 -0.031 0.000 0.765 29 P CB 0.122 31.809 31.700 -0.022 0.000 0.823 30 T N 1.422 115.950 114.554 -0.043 0.000 2.862 30 T HA 0.521 4.870 4.350 -0.000 0.000 0.276 30 T C 0.485 175.171 174.700 -0.023 0.000 0.974 30 T CA -0.774 61.298 62.100 -0.046 0.000 0.966 30 T CB 1.155 69.985 68.868 -0.064 0.000 1.072 30 T HN 0.302 nan 8.240 nan 0.000 0.538 31 R N -0.151 120.342 120.500 -0.013 0.000 2.700 31 R HA 0.374 4.714 4.340 -0.000 0.000 0.253 31 R C 1.063 177.371 176.300 0.014 0.000 1.091 31 R CA -0.872 55.229 56.100 0.001 0.000 1.104 31 R CB 0.454 30.757 30.300 0.004 0.000 1.202 31 R HN 0.647 nan 8.270 nan 0.000 0.532 32 D N 1.109 121.521 120.400 0.020 0.000 2.126 32 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 32 D C -0.085 176.243 176.300 0.046 0.000 1.001 32 D CA 1.798 55.815 54.000 0.029 0.000 0.841 32 D CB 0.254 41.071 40.800 0.028 0.000 0.949 32 D HN 0.387 nan 8.370 nan 0.000 0.446 33 Q N 0.459 120.293 119.800 0.057 0.000 2.331 33 Q HA 0.358 4.698 4.340 -0.000 0.000 0.267 33 Q C -0.656 175.405 176.000 0.102 0.000 1.006 33 Q CA -0.511 55.347 55.803 0.091 0.000 0.818 33 Q CB 2.361 31.162 28.738 0.106 0.000 1.276 33 Q HN -0.014 nan 8.270 nan 0.000 0.450 34 E N 2.306 122.588 120.200 0.137 0.000 2.293 34 E HA 0.431 4.781 4.350 -0.000 0.000 0.270 34 E C -0.748 176.011 176.600 0.265 0.000 0.879 34 E CA -0.754 55.738 56.400 0.153 0.000 0.756 34 E CB 2.364 32.121 29.700 0.095 0.000 1.208 34 E HN 0.542 nan 8.360 nan 0.000 0.428 35 I N 2.338 123.071 120.570 0.273 0.000 2.322 35 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 35 I C 0.300 176.714 176.117 0.496 0.000 1.060 35 I CA -0.209 61.295 61.300 0.340 0.000 1.309 35 I CB 0.665 38.775 38.000 0.184 0.000 1.415 35 I HN 0.257 nan 8.210 nan 0.000 0.492 36 W N 5.925 127.325 121.300 0.167 0.000 3.686 36 W HA 0.191 4.850 4.660 -0.001 0.000 0.353 36 W C 0.399 176.974 176.519 0.094 0.000 1.210 36 W CA -0.573 56.845 57.345 0.122 0.000 0.925 36 W CB 1.297 30.830 29.460 0.122 0.000 1.801 36 W HN 0.526 nan 8.180 nan 0.000 0.624 37 N N 1.849 120.198 118.700 -0.584 0.000 2.362 37 N HA 0.026 4.766 4.740 -0.000 0.000 0.211 37 N C -0.500 174.975 175.510 -0.058 0.000 1.170 37 N CA 0.170 52.943 53.050 -0.461 0.000 0.828 37 N CB -0.157 37.860 38.487 -0.784 0.000 1.034 37 N HN 0.153 nan 8.380 nan 0.000 0.475 38 R N 0.206 120.743 120.500 0.062 0.000 2.335 38 R HA 0.339 4.679 4.340 -0.000 0.000 0.302 38 R C 0.220 176.552 176.300 0.054 0.000 1.147 38 R CA -0.430 55.750 56.100 0.133 0.000 1.111 38 R CB 0.388 30.773 30.300 0.140 0.000 1.122 38 R HN 0.019 nan 8.270 nan 0.000 0.557 39 L N 1.393 122.619 121.223 0.005 0.000 2.270 39 L HA 0.326 4.666 4.340 -0.000 0.000 0.210 39 L C 0.676 177.466 176.870 -0.133 0.000 1.104 39 L CA 0.960 55.699 54.840 -0.168 0.000 0.804 39 L CB -0.020 41.873 42.059 -0.277 0.000 0.937 39 L HN 0.515 nan 8.230 nan 0.000 0.450 40 A N -0.807 122.072 122.820 0.098 0.000 2.355 40 A HA 0.610 4.929 4.320 -0.000 0.000 0.317 40 A C -0.325 177.359 177.584 0.168 0.000 1.094 40 A CA -0.663 51.497 52.037 0.204 0.000 0.764 40 A CB 0.909 20.009 19.000 0.167 0.000 1.230 40 A HN 0.021 nan 8.150 nan 0.000 0.448 41 K N 2.229 122.730 120.400 0.169 0.000 2.098 41 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 41 K C -1.857 174.882 176.600 0.231 0.000 0.999 41 K CA -1.817 54.558 56.287 0.146 0.000 0.924 41 K CB 0.936 33.492 32.500 0.093 0.000 1.028 41 K HN 0.294 nan 8.250 nan 0.000 0.466 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 0.195 177.505 177.300 0.016 0.000 1.152 42 P CA 1.515 64.645 63.100 0.049 0.000 0.857 42 P CB 0.086 31.781 31.700 -0.008 0.000 0.787 43 D N -1.620 118.820 120.400 0.066 0.000 2.434 43 D HA 0.157 4.796 4.640 -0.000 0.000 0.232 43 D C 0.045 176.408 176.300 0.104 0.000 1.166 43 D CA -0.322 53.709 54.000 0.052 0.000 0.830 43 D CB -0.385 40.432 40.800 0.028 0.000 0.960 43 D HN 0.010 nan 8.370 nan 0.000 0.497 44 A N 1.714 124.659 122.820 0.209 0.000 2.309 44 A HA 0.553 4.873 4.320 -0.000 0.000 0.298 44 A C -2.337 175.351 177.584 0.173 0.000 1.165 44 A CA -1.319 50.815 52.037 0.161 0.000 0.821 44 A CB 0.606 19.697 19.000 0.152 0.000 1.102 44 A HN 0.083 nan 8.150 nan 0.000 0.500 45 P HA 0.465 nan 4.420 nan 0.000 0.272 45 P C 0.470 177.724 177.300 -0.077 0.000 1.223 45 P CA 1.096 64.190 63.100 -0.011 0.000 0.784 45 P CB 0.821 32.484 31.700 -0.061 0.000 0.923 46 G N 0.547 109.319 108.800 -0.048 0.000 2.462 46 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 46 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 46 G C -1.274 173.633 174.900 0.013 0.000 1.295 46 G CA -0.750 44.290 45.100 -0.100 0.000 0.941 46 G HN 0.688 nan 8.290 nan 0.000 0.554 47 E N 0.421 120.597 120.200 -0.040 0.000 2.105 47 E HA 0.280 4.630 4.350 -0.000 0.000 0.285 47 E C 0.112 176.736 176.600 0.041 0.000 1.055 47 E CA -0.535 55.884 56.400 0.032 0.000 0.843 47 E CB 0.039 29.722 29.700 -0.028 0.000 1.067 47 E HN 0.496 nan 8.360 nan 0.000 0.398 48 H N 5.558 124.622 119.070 -0.010 0.000 2.929 48 H HA 0.162 4.717 4.556 -0.000 0.000 0.317 48 H C 0.420 175.782 175.328 0.058 0.000 1.031 48 H CA 0.212 56.279 56.048 0.031 0.000 1.466 48 H CB 0.439 30.226 29.762 0.043 0.000 1.482 48 H HN 0.483 nan 8.280 nan 0.000 0.561 49 I N 0.939 121.596 120.570 0.145 0.000 3.042 49 I HA 0.446 4.616 4.170 -0.000 0.000 0.310 49 I C -1.422 174.799 176.117 0.174 0.000 1.117 49 I CA -1.413 59.991 61.300 0.174 0.000 1.003 49 I CB 2.441 40.582 38.000 0.235 0.000 1.228 49 I HN 0.273 nan 8.210 nan 0.000 0.443 50 L N 4.449 125.770 121.223 0.164 0.000 2.341 50 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 50 L C -1.626 175.314 176.870 0.118 0.000 1.005 50 L CA -0.294 54.599 54.840 0.089 0.000 0.818 50 L CB 1.637 43.737 42.059 0.068 0.000 1.259 50 L HN 0.632 nan 8.230 nan 0.000 0.418 51 L N 6.667 127.929 121.223 0.065 0.000 2.313 51 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 51 L C -0.893 175.892 176.870 -0.141 0.000 1.013 51 L CA -0.821 54.083 54.840 0.107 0.000 0.816 51 L CB 1.715 43.937 42.059 0.270 0.000 1.236 51 L HN 0.596 nan 8.230 nan 0.000 0.419 52 L N 1.016 122.013 121.223 -0.376 0.000 2.469 52 L HA 1.071 5.410 4.340 -0.000 0.000 0.256 52 L C -0.650 175.606 176.870 -1.024 0.000 1.006 52 L CA -0.365 53.999 54.840 -0.794 0.000 0.832 52 L CB 1.439 43.257 42.059 -0.401 0.000 1.421 52 L HN 0.635 nan 8.230 nan 0.000 0.410 53 G N 0.851 108.809 108.800 -1.403 0.000 2.368 53 G HA2 0.467 4.426 3.960 -0.000 0.000 0.293 53 G HA3 0.467 4.426 3.960 -0.000 0.000 0.293 53 G C -2.088 172.429 174.900 -0.639 0.000 1.467 53 G CA -0.611 43.985 45.100 -0.840 0.000 0.804 53 G HN 0.777 nan 8.290 nan 0.000 0.535 54 Q N -1.249 118.443 119.800 -0.179 0.000 2.416 54 Q HA 0.739 5.079 4.340 -0.000 0.000 0.279 54 Q C -1.023 174.960 176.000 -0.029 0.000 1.101 54 Q CA -1.068 54.667 55.803 -0.113 0.000 0.830 54 Q CB 3.179 31.787 28.738 -0.216 0.000 1.402 54 Q HN 0.395 nan 8.270 nan 0.000 0.445 55 V N 1.504 121.331 119.914 -0.146 0.000 2.540 55 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 55 V C -1.427 174.489 176.094 -0.297 0.000 1.035 55 V CA -0.760 61.503 62.300 -0.062 0.000 0.873 55 V CB 0.918 32.787 31.823 0.077 0.000 0.992 55 V HN 0.612 nan 8.190 nan 0.000 0.428 56 Y N 2.224 122.565 120.300 0.068 0.000 2.468 56 Y HA 0.577 5.127 4.550 -0.001 0.000 0.342 56 Y C 0.270 176.199 175.900 0.048 0.000 1.021 56 Y CA -1.046 57.085 58.100 0.051 0.000 1.079 56 Y CB 1.653 40.121 38.460 0.014 0.000 1.226 56 Y HN 0.838 nan 8.280 nan 0.000 0.460 57 D N -0.160 120.356 120.400 0.194 0.000 2.466 57 D HA 0.237 4.877 4.640 -0.000 0.000 0.262 57 D C 1.403 177.753 176.300 0.084 0.000 1.177 57 D CA -0.461 53.611 54.000 0.118 0.000 1.035 57 D CB 0.573 41.436 40.800 0.105 0.000 1.105 57 D HN 0.644 nan 8.370 nan 0.000 0.551 58 G N -0.808 108.020 108.800 0.046 0.000 2.479 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 58 G C 0.995 175.873 174.900 -0.038 0.000 1.115 58 G CA 0.296 45.403 45.100 0.012 0.000 0.757 58 G HN 0.505 nan 8.290 nan 0.000 0.560 59 N N 0.410 119.061 118.700 -0.082 0.000 2.336 59 N HA 0.101 4.841 4.740 -0.000 0.000 0.189 59 N C 1.621 176.874 175.510 -0.428 0.000 1.113 59 N CA 0.826 53.733 53.050 -0.239 0.000 0.858 59 N CB 0.431 38.770 38.487 -0.246 0.000 0.970 59 N HN 0.378 nan 8.380 nan 0.000 0.471 60 G N 0.767 109.446 108.800 -0.203 0.000 2.137 60 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 60 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 60 G C -0.408 174.548 174.900 0.092 0.000 1.002 60 G CA 0.017 45.062 45.100 -0.092 0.000 0.702 60 G HN 0.546 nan 8.290 nan 0.000 0.515 61 H N -0.898 118.312 119.070 0.232 0.000 2.472 61 H HA 0.598 5.153 4.556 -0.001 0.000 0.335 61 H C 0.927 176.330 175.328 0.125 0.000 1.136 61 H CA -1.101 55.054 56.048 0.178 0.000 1.264 61 H CB 1.195 31.014 29.762 0.095 0.000 1.486 61 H HN 0.163 nan 8.280 nan 0.000 0.517 62 L N 2.596 123.902 121.223 0.139 0.000 2.453 62 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 62 L C -0.280 176.596 176.870 0.009 0.000 1.182 62 L CA -0.374 54.405 54.840 -0.101 0.000 0.858 62 L CB 0.525 42.519 42.059 -0.108 0.000 1.120 62 L HN 0.380 nan 8.230 nan 0.000 0.474 63 V N 5.199 125.102 119.914 -0.019 0.000 2.320 63 V HA 0.195 4.315 4.120 -0.000 0.000 0.265 63 V C 1.037 177.189 176.094 0.098 0.000 1.048 63 V CA -0.264 62.071 62.300 0.058 0.000 0.865 63 V CB 0.748 32.607 31.823 0.061 0.000 1.043 63 V HN 0.718 nan 8.190 nan 0.000 0.474 64 R N 1.983 122.565 120.500 0.137 0.000 2.297 64 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 64 R C 0.385 176.908 176.300 0.372 0.000 0.943 64 R CA 0.532 56.766 56.100 0.223 0.000 1.038 64 R CB 0.195 30.627 30.300 0.221 0.000 0.957 64 R HN 0.829 nan 8.270 nan 0.000 0.484 65 D N -0.373 120.225 120.400 0.330 0.000 2.538 65 D HA -0.018 4.622 4.640 -0.000 0.000 0.231 65 D C 0.025 176.537 176.300 0.354 0.000 1.229 65 D CA -0.379 53.897 54.000 0.460 0.000 0.828 65 D CB 0.147 41.116 40.800 0.281 0.000 1.035 65 D HN -0.051 nan 8.370 nan 0.000 0.495 66 S N -0.143 115.738 115.700 0.301 0.000 2.592 66 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 66 S C -0.390 174.410 174.600 0.334 0.000 1.326 66 S CA -0.860 57.489 58.200 0.249 0.000 1.024 66 S CB 0.824 64.121 63.200 0.161 0.000 0.921 66 S HN 0.228 nan 8.310 nan 0.000 0.527 67 F N 2.104 122.130 119.950 0.127 0.000 2.529 67 F HA 0.736 5.263 4.527 -0.001 0.000 0.320 67 F C -1.822 174.056 175.800 0.130 0.000 1.118 67 F CA -1.191 56.881 58.000 0.119 0.000 0.915 67 F CB 1.209 40.241 39.000 0.053 0.000 1.161 67 F HN 0.556 nan 8.300 nan 0.000 0.445 68 L N 5.126 125.873 121.223 -0.793 0.000 2.386 68 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 68 L C -0.962 175.404 176.870 -0.840 0.000 0.993 68 L CA -0.468 53.967 54.840 -0.675 0.000 0.819 68 L CB 2.281 43.929 42.059 -0.684 0.000 1.294 68 L HN 0.564 nan 8.230 nan 0.000 0.414 69 E N 1.788 121.715 120.200 -0.455 0.000 2.222 69 E HA 0.687 5.036 4.350 -0.000 0.000 0.267 69 E C -1.219 175.242 176.600 -0.232 0.000 0.884 69 E CA -0.855 55.327 56.400 -0.363 0.000 0.764 69 E CB 2.989 32.679 29.700 -0.017 0.000 1.169 69 E HN 0.401 nan 8.360 nan 0.000 0.413 70 V N -0.170 119.547 119.914 -0.330 0.000 2.769 70 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 70 V C -1.054 175.116 176.094 0.126 0.000 1.061 70 V CA -0.831 61.403 62.300 -0.110 0.000 0.931 70 V CB 2.005 33.717 31.823 -0.184 0.000 1.010 70 V HN 0.816 nan 8.190 nan 0.000 0.433 71 W N 5.706 127.039 121.300 0.054 0.000 2.830 71 W HA 0.682 5.342 4.660 0.000 0.000 0.335 71 W C -1.376 175.285 176.519 0.236 0.000 1.043 71 W CA -0.475 56.999 57.345 0.214 0.000 1.239 71 W CB 2.118 31.740 29.460 0.270 0.000 1.378 71 W HN 1.033 nan 8.180 nan 0.000 0.456 72 Q N 3.731 123.446 119.800 -0.142 0.000 2.534 72 Q HA 0.764 5.103 4.340 -0.000 0.000 0.290 72 Q C -1.533 174.089 176.000 -0.629 0.000 0.991 72 Q CA -0.970 54.670 55.803 -0.272 0.000 0.783 72 Q CB 1.920 30.578 28.738 -0.132 0.000 1.470 72 Q HN 0.380 nan 8.270 nan 0.000 0.406 73 A N 1.172 123.400 122.820 -0.986 0.000 2.287 73 A HA 0.489 4.809 4.320 -0.000 0.000 0.273 73 A C -0.315 176.948 177.584 -0.536 0.000 1.091 73 A CA 0.016 51.429 52.037 -1.040 0.000 0.817 73 A CB 0.125 18.520 19.000 -1.008 0.000 1.069 73 A HN 0.873 nan 8.150 nan 0.000 0.492 74 D N 0.153 120.235 120.400 -0.530 0.000 2.376 74 D HA 0.357 4.997 4.640 -0.000 0.000 0.268 74 D C 1.071 177.003 176.300 -0.614 0.000 1.252 74 D CA 0.215 53.685 54.000 -0.884 0.000 1.041 74 D CB 0.088 40.458 40.800 -0.716 0.000 1.109 74 D HN 0.442 nan 8.370 nan 0.000 0.552 75 A N -0.789 121.691 122.820 -0.568 0.000 2.172 75 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 75 A C 1.332 178.751 177.584 -0.277 0.000 1.154 75 A CA 0.739 52.551 52.037 -0.375 0.000 0.701 75 A CB -0.718 18.093 19.000 -0.313 0.000 0.789 75 A HN 0.464 nan 8.150 nan 0.000 0.465 76 N N -0.390 118.152 118.700 -0.265 0.000 2.322 76 N HA 0.214 4.954 4.740 -0.000 0.000 0.194 76 N C 0.929 176.325 175.510 -0.190 0.000 1.126 76 N CA 0.827 53.765 53.050 -0.188 0.000 0.845 76 N CB 0.267 38.666 38.487 -0.147 0.000 0.976 76 N HN 0.530 nan 8.380 nan 0.000 0.475 77 G N 0.788 109.432 108.800 -0.260 0.000 2.246 77 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.273 77 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.273 77 G C -0.254 174.481 174.900 -0.275 0.000 1.055 77 G CA 0.044 44.978 45.100 -0.277 0.000 0.851 77 G HN 0.410 nan 8.290 nan 0.000 0.500 78 E N -0.879 119.136 120.200 -0.307 0.000 2.210 78 E HA 0.587 4.937 4.350 -0.000 0.000 0.266 78 E C -0.659 175.772 176.600 -0.282 0.000 0.883 78 E CA -1.021 55.255 56.400 -0.208 0.000 0.761 78 E CB 0.950 30.584 29.700 -0.110 0.000 1.156 78 E HN 0.225 nan 8.360 nan 0.000 0.412 79 Y N 2.595 122.839 120.300 -0.094 0.000 2.452 79 Y HA 0.119 4.669 4.550 -0.000 0.000 0.348 79 Y C 0.052 175.943 175.900 -0.014 0.000 0.985 79 Y CA -0.422 57.587 58.100 -0.153 0.000 1.214 79 Y CB 0.914 39.302 38.460 -0.121 0.000 1.136 79 Y HN 0.256 nan 8.280 nan 0.000 0.523 80 Q N 4.129 124.002 119.800 0.123 0.000 2.441 80 Q HA 0.054 4.394 4.340 -0.000 0.000 0.234 80 Q C 0.458 176.639 176.000 0.301 0.000 1.078 80 Q CA -0.186 55.728 55.803 0.185 0.000 0.907 80 Q CB 0.692 29.542 28.738 0.188 0.000 1.269 80 Q HN 0.803 nan 8.270 nan 0.000 0.502 81 D N 0.618 121.232 120.400 0.357 0.000 2.213 81 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 81 D C 0.282 176.754 176.300 0.287 0.000 0.961 81 D CA 0.161 54.423 54.000 0.436 0.000 0.853 81 D CB 0.129 41.148 40.800 0.365 0.000 0.967 81 D HN 0.288 nan 8.370 nan 0.000 0.496 82 A N 0.798 123.738 122.820 0.200 0.000 2.655 82 A HA 0.111 4.431 4.320 -0.000 0.000 0.297 82 A C -0.644 177.037 177.584 0.162 0.000 1.461 82 A CA -0.418 51.710 52.037 0.150 0.000 1.146 82 A CB -1.492 17.568 19.000 0.101 0.000 1.108 82 A HN 0.307 nan 8.150 nan 0.000 0.550 83 Y N 3.460 123.815 120.300 0.092 0.000 2.569 83 Y HA 0.242 4.792 4.550 -0.000 0.000 0.332 83 Y C 0.255 176.198 175.900 0.072 0.000 1.120 83 Y CA 0.899 59.056 58.100 0.094 0.000 1.416 83 Y CB 0.236 38.753 38.460 0.094 0.000 1.210 83 Y HN 0.709 nan 8.280 nan 0.000 0.528 84 N N 5.666 124.134 118.700 -0.387 0.000 2.493 84 N HA 0.129 4.869 4.740 -0.000 0.000 0.279 84 N C -0.292 175.041 175.510 -0.295 0.000 1.082 84 N CA -0.522 52.412 53.050 -0.194 0.000 0.963 84 N CB 1.180 39.631 38.487 -0.060 0.000 1.627 84 N HN 0.799 nan 8.380 nan 0.000 0.499 85 L N 1.795 122.931 121.223 -0.145 0.000 2.362 85 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 85 L C 1.506 178.344 176.870 -0.053 0.000 1.134 85 L CA 0.947 55.736 54.840 -0.085 0.000 0.807 85 L CB 0.036 42.112 42.059 0.029 0.000 0.927 85 L HN 0.600 nan 8.230 nan 0.000 0.447 86 E N -0.385 119.790 120.200 -0.043 0.000 2.371 86 E HA -0.033 4.316 4.350 -0.000 0.000 0.194 86 E C 0.323 176.910 176.600 -0.022 0.000 1.012 86 E CA -0.195 56.194 56.400 -0.018 0.000 0.860 86 E CB 0.229 29.926 29.700 -0.004 0.000 0.811 86 E HN 0.407 nan 8.360 nan 0.000 0.502 87 N N 0.180 118.847 118.700 -0.054 0.000 2.416 87 N HA -0.028 4.712 4.740 -0.000 0.000 0.246 87 N C 0.477 175.984 175.510 -0.005 0.000 1.260 87 N CA 0.329 53.358 53.050 -0.036 0.000 0.897 87 N CB 0.958 39.397 38.487 -0.081 0.000 1.110 87 N HN 0.045 nan 8.380 nan 0.000 0.439 88 A N 1.270 124.117 122.820 0.044 0.000 1.968 88 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 88 A C 0.342 178.019 177.584 0.154 0.000 1.169 88 A CA 1.004 53.092 52.037 0.086 0.000 0.638 88 A CB -0.129 18.925 19.000 0.089 0.000 0.812 88 A HN 0.574 nan 8.150 nan 0.000 0.446 89 F N -0.209 119.716 119.950 -0.042 0.000 2.569 89 F HA 0.530 5.057 4.527 -0.000 0.000 0.312 89 F C -1.513 174.252 175.800 -0.058 0.000 1.109 89 F CA -1.311 56.656 58.000 -0.055 0.000 0.919 89 F CB 1.534 40.488 39.000 -0.077 0.000 1.211 89 F HN -0.043 nan 8.300 nan 0.000 0.446 90 N N 3.234 121.400 118.700 -0.889 0.000 2.296 90 N HA 0.192 4.931 4.740 -0.000 0.000 0.294 90 N C -0.170 174.718 175.510 -1.036 0.000 1.033 90 N CA -0.360 52.312 53.050 -0.630 0.000 0.839 90 N CB 2.194 40.436 38.487 -0.409 0.000 1.395 90 N HN 0.582 nan 8.380 nan 0.000 0.479 91 S N 0.856 116.302 115.700 -0.422 0.000 2.481 91 S HA 0.043 4.513 4.470 -0.000 0.000 0.231 91 S C 0.269 174.933 174.600 0.106 0.000 0.996 91 S CA 0.570 58.607 58.200 -0.270 0.000 0.942 91 S CB -0.066 62.880 63.200 -0.424 0.000 0.768 91 S HN 0.525 nan 8.310 nan 0.000 0.520 92 F N 0.775 120.889 119.950 0.272 0.000 2.469 92 F HA 0.669 5.195 4.527 -0.000 0.000 0.332 92 F C 0.261 176.207 175.800 0.243 0.000 1.103 92 F CA -0.363 57.890 58.000 0.422 0.000 0.979 92 F CB 1.301 40.605 39.000 0.507 0.000 1.137 92 F HN 0.003 nan 8.300 nan 0.000 0.463 93 G N 4.755 113.125 108.800 -0.717 0.000 2.682 93 G HA2 0.639 4.599 3.960 -0.000 0.000 0.290 93 G HA3 0.639 4.599 3.960 -0.000 0.000 0.290 93 G C -1.929 172.476 174.900 -0.825 0.000 1.425 93 G CA -1.120 43.646 45.100 -0.557 0.000 0.807 93 G HN 0.673 nan 8.290 nan 0.000 0.482 94 R N -0.637 119.568 120.500 -0.492 0.000 2.744 94 R HA 0.806 5.146 4.340 -0.000 0.000 0.279 94 R C -1.207 174.630 176.300 -0.773 0.000 0.977 94 R CA -0.717 55.107 56.100 -0.461 0.000 0.906 94 R CB 2.521 32.860 30.300 0.066 0.000 1.197 94 R HN 0.589 nan 8.270 nan 0.000 0.463 95 T N -0.167 113.927 114.554 -0.767 0.000 2.792 95 T HA 0.795 5.145 4.350 -0.000 0.000 0.303 95 T C -1.839 172.705 174.700 -0.260 0.000 1.310 95 T CA -0.395 61.208 62.100 -0.829 0.000 1.007 95 T CB 1.913 70.456 68.868 -0.542 0.000 1.335 95 T HN 0.727 nan 8.240 nan 0.000 0.504 96 A N 1.098 123.969 122.820 0.085 0.000 2.606 96 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 96 A C -0.222 177.546 177.584 0.306 0.000 1.082 96 A CA -0.500 51.741 52.037 0.340 0.000 0.685 96 A CB 1.206 20.612 19.000 0.677 0.000 1.284 96 A HN 1.076 nan 8.150 nan 0.000 0.408 97 T N -0.226 114.502 114.554 0.290 0.000 2.889 97 T HA 0.558 4.907 4.350 -0.000 0.000 0.291 97 T C 0.545 175.284 174.700 0.065 0.000 0.995 97 T CA 0.296 62.536 62.100 0.232 0.000 1.092 97 T CB 0.651 69.670 68.868 0.252 0.000 0.954 97 T HN 1.551 nan 8.240 nan 0.000 0.506 98 T N 1.086 115.651 114.554 0.019 0.000 2.940 98 T HA 0.169 4.518 4.350 -0.000 0.000 0.309 98 T C 0.714 175.411 174.700 -0.004 0.000 1.056 98 T CA -0.620 61.418 62.100 -0.102 0.000 1.137 98 T CB -0.036 68.818 68.868 -0.024 0.000 0.976 98 T HN 0.415 nan 8.240 nan 0.000 0.547 99 F N 1.461 121.431 119.950 0.032 0.000 2.365 99 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 99 F C 2.093 177.911 175.800 0.029 0.000 1.090 99 F CA 0.602 58.618 58.000 0.028 0.000 1.408 99 F CB -0.689 38.316 39.000 0.008 0.000 1.060 99 F HN 0.740 nan 8.300 nan 0.000 0.534 100 D N 0.087 120.591 120.400 0.173 0.000 2.458 100 D HA 0.043 4.682 4.640 -0.000 0.000 0.252 100 D C 2.213 178.558 176.300 0.074 0.000 1.221 100 D CA 0.848 54.913 54.000 0.107 0.000 0.985 100 D CB -0.993 39.854 40.800 0.079 0.000 1.050 100 D HN 0.103 nan 8.370 nan 0.000 0.411 101 A N 0.312 123.162 122.820 0.051 0.000 1.972 101 A HA 0.217 4.536 4.320 -0.000 0.000 0.219 101 A C 1.998 179.597 177.584 0.025 0.000 1.169 101 A CA 2.378 54.433 52.037 0.031 0.000 0.635 101 A CB -1.222 17.789 19.000 0.018 0.000 0.810 101 A HN 0.907 nan 8.150 nan 0.000 0.446 102 G N -0.822 108.003 108.800 0.042 0.000 2.225 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 102 G C -0.143 174.771 174.900 0.024 0.000 1.060 102 G CA 0.585 45.715 45.100 0.050 0.000 0.833 102 G HN 0.779 nan 8.290 nan 0.000 0.498 103 E N -0.061 120.144 120.200 0.009 0.000 2.199 103 E HA 0.633 4.982 4.350 -0.000 0.000 0.269 103 E C 0.683 177.287 176.600 0.007 0.000 0.899 103 E CA -1.368 54.989 56.400 -0.071 0.000 0.772 103 E CB 1.103 30.730 29.700 -0.121 0.000 1.155 103 E HN 0.429 nan 8.360 nan 0.000 0.408 104 W N 2.518 123.813 121.300 -0.008 0.000 2.578 104 W HA 0.700 5.359 4.660 -0.000 0.000 0.353 104 W C -1.008 175.481 176.519 -0.050 0.000 1.088 104 W CA -0.902 56.427 57.345 -0.028 0.000 1.235 104 W CB 0.795 30.231 29.460 -0.040 0.000 1.362 104 W HN 0.551 nan 8.180 nan 0.000 0.592 105 T N -0.230 114.461 114.554 0.227 0.000 2.894 105 T HA 0.671 5.021 4.350 -0.000 0.000 0.309 105 T C -1.847 172.874 174.700 0.035 0.000 1.208 105 T CA -0.751 61.360 62.100 0.017 0.000 1.016 105 T CB 2.230 71.033 68.868 -0.109 0.000 1.192 105 T HN 0.468 nan 8.240 nan 0.000 0.491 106 L N 1.452 122.622 121.223 -0.089 0.000 2.445 106 L HA 0.563 4.903 4.340 -0.000 0.000 0.262 106 L C -1.344 175.325 176.870 -0.334 0.000 0.974 106 L CA -0.515 54.238 54.840 -0.146 0.000 0.822 106 L CB 2.204 44.307 42.059 0.073 0.000 1.339 106 L HN 0.866 nan 8.230 nan 0.000 0.409 107 H N 2.667 121.770 119.070 0.054 0.000 2.638 107 H HA 0.618 5.174 4.556 -0.000 0.000 0.317 107 H C -0.557 174.810 175.328 0.065 0.000 1.006 107 H CA -0.206 55.886 56.048 0.075 0.000 1.222 107 H CB 1.872 31.681 29.762 0.079 0.000 1.419 107 H HN 0.622 nan 8.280 nan 0.000 0.489 108 T N 1.530 116.171 114.554 0.146 0.000 2.612 108 T HA 0.478 4.827 4.350 -0.000 0.000 0.296 108 T C -1.064 173.629 174.700 -0.011 0.000 1.148 108 T CA -0.319 61.855 62.100 0.123 0.000 1.077 108 T CB 1.081 70.036 68.868 0.144 0.000 1.591 108 T HN 0.366 nan 8.240 nan 0.000 0.479 109 V N 0.147 120.026 119.914 -0.058 0.000 2.914 109 V HA 0.744 4.864 4.120 -0.000 0.000 0.314 109 V C -0.418 175.555 176.094 -0.202 0.000 1.084 109 V CA -1.076 61.089 62.300 -0.226 0.000 0.963 109 V CB 1.615 33.188 31.823 -0.416 0.000 1.025 109 V HN 0.926 nan 8.190 nan 0.000 0.432 110 K N 4.071 124.318 120.400 -0.254 0.000 2.436 110 K HA 0.314 4.634 4.320 -0.000 0.000 0.282 110 K C -2.276 174.111 176.600 -0.355 0.000 1.044 110 K CA -1.353 54.701 56.287 -0.387 0.000 1.028 110 K CB 0.582 32.797 32.500 -0.475 0.000 0.919 110 K HN 0.692 nan 8.250 nan 0.000 0.474 111 P HA 0.033 nan 4.420 nan 0.000 0.271 111 P C -0.120 176.998 177.300 -0.304 0.000 1.216 111 P CA -0.290 62.613 63.100 -0.327 0.000 0.776 111 P CB 1.003 32.522 31.700 -0.300 0.000 0.881 112 G N 1.668 110.280 108.800 -0.314 0.000 2.616 112 G HA2 0.352 4.311 3.960 -0.000 0.000 0.268 112 G HA3 0.352 4.311 3.960 -0.000 0.000 0.268 112 G C -0.395 174.382 174.900 -0.205 0.000 1.213 112 G CA -0.587 44.372 45.100 -0.236 0.000 0.926 112 G HN 0.363 nan 8.290 nan 0.000 0.523 113 V N 0.058 119.895 119.914 -0.127 0.000 2.614 113 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 113 V C 0.693 176.754 176.094 -0.055 0.000 1.049 113 V CA -0.235 62.029 62.300 -0.060 0.000 1.038 113 V CB 0.878 32.686 31.823 -0.025 0.000 0.980 113 V HN 0.745 nan 8.190 nan 0.000 0.481 114 V N 2.158 122.074 119.914 0.004 0.000 2.914 114 V HA 0.731 4.851 4.120 -0.000 0.000 0.314 114 V C -0.493 175.645 176.094 0.074 0.000 1.084 114 V CA -1.048 61.277 62.300 0.042 0.000 0.963 114 V CB 2.292 34.170 31.823 0.092 0.000 1.025 114 V HN 0.712 nan 8.190 nan 0.000 0.432 115 N N 3.051 121.787 118.700 0.060 0.000 2.508 115 N HA 0.415 5.154 4.740 -0.000 0.000 0.285 115 N C -0.296 175.242 175.510 0.047 0.000 1.144 115 N CA -0.357 52.720 53.050 0.046 0.000 0.978 115 N CB 1.120 39.624 38.487 0.029 0.000 1.180 115 N HN 1.049 nan 8.380 nan 0.000 0.484 116 N N -0.298 118.417 118.700 0.026 0.000 2.379 116 N HA 0.219 4.959 4.740 -0.000 0.000 0.260 116 N C 0.736 176.248 175.510 0.004 0.000 1.254 116 N CA -0.355 52.698 53.050 0.005 0.000 0.958 116 N CB 0.036 38.514 38.487 -0.015 0.000 1.208 116 N HN 0.416 nan 8.380 nan 0.000 0.532 117 A N -0.243 122.573 122.820 -0.007 0.000 1.986 117 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 117 A C 1.989 179.573 177.584 -0.000 0.000 1.171 117 A CA 2.153 54.188 52.037 -0.003 0.000 0.640 117 A CB -1.396 17.597 19.000 -0.010 0.000 0.811 117 A HN 0.905 nan 8.150 nan 0.000 0.451 118 A N -2.194 120.625 122.820 -0.002 0.000 2.238 118 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 118 A C 1.856 179.442 177.584 0.003 0.000 1.177 118 A CA 1.214 53.251 52.037 -0.000 0.000 0.804 118 A CB -0.839 18.160 19.000 -0.003 0.000 0.823 118 A HN 1.887 nan 8.150 nan 0.000 0.482 119 G N -1.791 107.013 108.800 0.006 0.000 2.175 119 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 119 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 119 G C 0.210 175.115 174.900 0.009 0.000 0.982 119 G CA 0.083 45.188 45.100 0.008 0.000 0.641 119 G HN 0.828 nan 8.290 nan 0.000 0.527 120 V N 2.356 122.275 119.914 0.008 0.000 2.583 120 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 120 V C -1.518 174.587 176.094 0.017 0.000 1.051 120 V CA -1.387 60.918 62.300 0.009 0.000 1.010 120 V CB 1.282 33.107 31.823 0.004 0.000 0.988 120 V HN 0.162 nan 8.190 nan 0.000 0.478 121 P HA 0.311 nan 4.420 nan 0.000 0.275 121 P C -0.564 176.767 177.300 0.051 0.000 1.227 121 P CA -0.193 62.927 63.100 0.034 0.000 0.781 121 P CB 0.548 32.264 31.700 0.027 0.000 0.906 122 M N 1.728 121.378 119.600 0.084 0.000 2.423 122 M HA 0.530 5.010 4.480 -0.000 0.000 0.335 122 M C 0.516 176.934 176.300 0.197 0.000 1.177 122 M CA -0.862 54.516 55.300 0.130 0.000 1.038 122 M CB 1.781 34.465 32.600 0.141 0.000 1.641 122 M HN 0.319 nan 8.290 nan 0.000 0.455 123 A N 3.189 126.172 122.820 0.272 0.000 2.425 123 A HA 0.462 4.781 4.320 -0.000 0.000 0.242 123 A C -2.416 175.389 177.584 0.368 0.000 1.077 123 A CA -1.180 51.041 52.037 0.307 0.000 0.781 123 A CB -0.785 18.419 19.000 0.340 0.000 1.020 123 A HN 0.435 nan 8.150 nan 0.000 0.494 124 P HA 0.106 nan 4.420 nan 0.000 0.261 124 P C -0.535 176.873 177.300 0.180 0.000 1.173 124 P CA 1.063 64.242 63.100 0.131 0.000 0.760 124 P CB 0.164 31.898 31.700 0.057 0.000 0.783 125 H N 1.524 120.536 119.070 -0.097 0.000 3.042 125 H HA 0.506 5.061 4.556 -0.000 0.000 0.346 125 H C -1.546 173.642 175.328 -0.233 0.000 1.294 125 H CA -0.985 54.820 56.048 -0.404 0.000 1.141 125 H CB 0.721 29.954 29.762 -0.880 0.000 1.872 125 H HN 0.165 nan 8.280 nan 0.000 0.541 126 I N 2.278 122.698 120.570 -0.250 0.000 2.406 126 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 126 I C -0.430 175.680 176.117 -0.013 0.000 0.999 126 I CA -0.874 60.343 61.300 -0.138 0.000 1.124 126 I CB 1.726 39.639 38.000 -0.145 0.000 1.289 126 I HN 0.393 nan 8.210 nan 0.000 0.441 127 N N 7.638 126.419 118.700 0.135 0.000 2.444 127 N HA 0.502 5.241 4.740 -0.000 0.000 0.271 127 N C -0.680 174.948 175.510 0.196 0.000 1.069 127 N CA -0.086 53.103 53.050 0.233 0.000 0.965 127 N CB 2.115 40.808 38.487 0.343 0.000 1.092 127 N HN 0.451 nan 8.380 nan 0.000 0.476 128 I N 0.752 121.443 120.570 0.202 0.000 2.569 128 I HA 0.234 4.404 4.170 -0.000 0.000 0.296 128 I C -0.128 176.105 176.117 0.194 0.000 1.028 128 I CA -0.633 60.745 61.300 0.130 0.000 1.082 128 I CB 1.947 39.997 38.000 0.085 0.000 1.264 128 I HN 0.213 nan 8.210 nan 0.000 0.429 129 S N 5.715 121.463 115.700 0.080 0.000 2.552 129 S HA 0.518 4.987 4.470 -0.000 0.000 0.314 129 S C -0.793 173.676 174.600 -0.218 0.000 1.099 129 S CA -0.442 57.734 58.200 -0.041 0.000 1.070 129 S CB 1.555 64.777 63.200 0.036 0.000 0.998 129 S HN 0.386 nan 8.310 nan 0.000 0.474 130 L N 4.615 125.638 121.223 -0.332 0.000 2.282 130 L HA 0.760 5.100 4.340 -0.000 0.000 0.288 130 L C -1.711 174.921 176.870 -0.396 0.000 1.033 130 L CA -0.056 54.629 54.840 -0.259 0.000 0.807 130 L CB 0.106 42.081 42.059 -0.140 0.000 1.209 130 L HN 0.503 nan 8.230 nan 0.000 0.423 131 F N 4.235 124.199 119.950 0.023 0.000 2.563 131 F HA 0.938 5.465 4.527 -0.001 0.000 0.316 131 F C 0.247 176.099 175.800 0.086 0.000 1.076 131 F CA -0.054 58.000 58.000 0.090 0.000 0.921 131 F CB 2.069 41.199 39.000 0.218 0.000 1.209 131 F HN 0.776 nan 8.300 nan 0.000 0.462 132 A N 1.525 124.488 122.820 0.238 0.000 2.481 132 A HA 0.489 4.809 4.320 -0.000 0.000 0.295 132 A C -1.280 176.339 177.584 0.058 0.000 0.986 132 A CA -1.086 51.029 52.037 0.129 0.000 0.617 132 A CB 0.879 19.943 19.000 0.106 0.000 1.364 132 A HN 0.820 nan 8.150 nan 0.000 0.452 133 R N 0.261 120.771 120.500 0.018 0.000 2.538 133 R HA 0.385 4.725 4.340 -0.000 0.000 0.282 133 R C 1.217 177.511 176.300 -0.010 0.000 1.009 133 R CA 1.908 57.993 56.100 -0.025 0.000 1.063 133 R CB -0.020 30.246 30.300 -0.058 0.000 0.945 133 R HN 2.533 nan 8.270 nan 0.000 0.414 134 G N 3.862 112.652 108.800 -0.017 0.000 2.225 134 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 134 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 134 G C 0.165 175.051 174.900 -0.024 0.000 0.988 134 G CA 0.214 45.304 45.100 -0.016 0.000 0.625 134 G HN 0.584 nan 8.290 nan 0.000 0.527 135 I N 1.974 122.530 120.570 -0.022 0.000 2.306 135 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 135 I C 1.011 177.112 176.117 -0.026 0.000 1.036 135 I CA -0.971 60.300 61.300 -0.050 0.000 1.221 135 I CB 1.189 39.146 38.000 -0.071 0.000 1.385 135 I HN -0.053 nan 8.210 nan 0.000 0.472 136 N N 5.471 124.145 118.700 -0.042 0.000 2.142 136 N HA 0.047 4.787 4.740 -0.000 0.000 0.186 136 N C 0.309 175.811 175.510 -0.013 0.000 1.023 136 N CA 1.265 54.301 53.050 -0.023 0.000 0.852 136 N CB 0.610 39.078 38.487 -0.032 0.000 0.998 136 N HN 0.517 nan 8.380 nan 0.000 0.424 137 I N 1.793 122.322 120.570 -0.068 0.000 2.569 137 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 137 I C -0.371 175.598 176.117 -0.246 0.000 1.088 137 I CA -0.907 60.336 61.300 -0.096 0.000 1.047 137 I CB 1.351 39.268 38.000 -0.138 0.000 1.237 137 I HN 0.156 nan 8.210 nan 0.000 0.421 138 H N 6.724 125.588 119.070 -0.343 0.000 3.073 138 H HA 0.089 4.645 4.556 -0.001 0.000 0.340 138 H C -1.337 173.584 175.328 -0.678 0.000 1.054 138 H CA -0.044 55.583 56.048 -0.703 0.000 1.372 138 H CB 0.347 29.261 29.762 -1.414 0.000 1.314 138 H HN 0.479 nan 8.280 nan 0.000 0.603 139 L N 3.470 124.304 121.223 -0.649 0.000 2.289 139 L HA 0.215 4.555 4.340 -0.000 0.000 0.285 139 L C 0.352 177.002 176.870 -0.367 0.000 1.049 139 L CA -0.562 53.902 54.840 -0.627 0.000 0.804 139 L CB 0.893 42.382 42.059 -0.950 0.000 1.195 139 L HN 0.570 nan 8.230 nan 0.000 0.428 140 H N 1.654 120.722 119.070 -0.003 0.000 2.488 140 H HA 0.430 4.986 4.556 -0.001 0.000 0.322 140 H C -0.338 175.265 175.328 0.459 0.000 1.078 140 H CA -0.131 56.069 56.048 0.253 0.000 1.260 140 H CB 2.173 32.121 29.762 0.311 0.000 1.425 140 H HN 0.508 nan 8.280 nan 0.000 0.471 141 T N 2.452 117.353 114.554 0.578 0.000 2.778 141 T HA 0.555 4.905 4.350 -0.000 0.000 0.293 141 T C -0.784 174.208 174.700 0.485 0.000 1.144 141 T CA -0.768 61.613 62.100 0.468 0.000 1.010 141 T CB 1.819 70.886 68.868 0.331 0.000 1.325 141 T HN 0.600 nan 8.240 nan 0.000 0.515 142 R N 1.138 121.886 120.500 0.413 0.000 2.673 142 R HA 0.562 4.902 4.340 -0.000 0.000 0.281 142 R C -1.346 174.856 176.300 -0.163 0.000 0.991 142 R CA -0.808 55.390 56.100 0.162 0.000 0.896 142 R CB 2.071 32.471 30.300 0.167 0.000 1.201 142 R HN 0.513 nan 8.270 nan 0.000 0.457 143 L N 3.574 124.503 121.223 -0.491 0.000 2.287 143 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 143 L C -1.408 174.938 176.870 -0.872 0.000 1.022 143 L CA -0.559 53.716 54.840 -0.942 0.000 0.814 143 L CB 0.537 41.944 42.059 -1.086 0.000 1.217 143 L HN 0.585 nan 8.230 nan 0.000 0.420 144 Y N 3.713 123.639 120.300 -0.624 0.000 2.568 144 Y HA 0.539 5.089 4.550 -0.001 0.000 0.327 144 Y C -0.554 174.933 175.900 -0.688 0.000 1.163 144 Y CA -0.331 57.481 58.100 -0.479 0.000 1.219 144 Y CB 1.652 40.028 38.460 -0.141 0.000 1.308 144 Y HN 0.369 nan 8.280 nan 0.000 0.503 145 F N 0.672 120.653 119.950 0.051 0.000 2.495 145 F HA 0.217 4.744 4.527 -0.000 0.000 0.327 145 F C 0.955 176.809 175.800 0.090 0.000 1.103 145 F CA -1.161 56.801 58.000 -0.063 0.000 0.949 145 F CB 1.140 39.965 39.000 -0.293 0.000 1.142 145 F HN 0.566 nan 8.300 nan 0.000 0.457 146 D N 0.456 121.054 120.400 0.330 0.000 2.178 146 D HA -0.216 4.424 4.640 -0.000 0.000 0.201 146 D C 0.994 177.427 176.300 0.221 0.000 0.980 146 D CA 1.394 55.541 54.000 0.243 0.000 0.842 146 D CB -0.553 40.376 40.800 0.214 0.000 0.948 146 D HN 0.593 nan 8.370 nan 0.000 0.472 147 D N -0.013 120.557 120.400 0.283 0.000 2.323 147 D HA -0.079 4.561 4.640 -0.000 0.000 0.239 147 D C 0.341 176.725 176.300 0.140 0.000 1.129 147 D CA 0.129 54.246 54.000 0.194 0.000 0.865 147 D CB -0.223 40.702 40.800 0.209 0.000 0.913 147 D HN 0.205 nan 8.370 nan 0.000 0.517 148 E N -0.205 120.088 120.200 0.154 0.000 2.887 148 E HA 0.287 4.637 4.350 -0.000 0.000 0.206 148 E C 1.267 177.925 176.600 0.097 0.000 0.983 148 E CA -0.141 56.332 56.400 0.121 0.000 1.141 148 E CB 0.924 30.724 29.700 0.167 0.000 1.061 148 E HN 0.279 nan 8.360 nan 0.000 0.468 149 A N 0.976 123.844 122.820 0.080 0.000 1.927 149 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 149 A C 2.131 179.733 177.584 0.030 0.000 1.185 149 A CA 1.723 53.790 52.037 0.049 0.000 0.639 149 A CB -0.278 18.748 19.000 0.044 0.000 0.820 149 A HN 0.252 nan 8.150 nan 0.000 0.451 150 Q N -0.947 118.872 119.800 0.031 0.000 2.020 150 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 150 Q C 2.549 178.561 176.000 0.020 0.000 0.982 150 Q CA 1.503 57.318 55.803 0.021 0.000 0.838 150 Q CB -0.418 28.331 28.738 0.018 0.000 0.899 150 Q HN 0.696 nan 8.270 nan 0.000 0.423 151 A N 1.635 124.476 122.820 0.035 0.000 1.883 151 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 151 A C 1.788 179.391 177.584 0.032 0.000 1.186 151 A CA 1.802 53.866 52.037 0.045 0.000 0.624 151 A CB -0.739 18.306 19.000 0.075 0.000 0.822 151 A HN 0.321 nan 8.150 nan 0.000 0.444 152 N N 0.631 119.346 118.700 0.024 0.000 2.094 152 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 152 N C 1.752 177.210 175.510 -0.087 0.000 1.023 152 N CA 1.778 54.791 53.050 -0.062 0.000 0.857 152 N CB -0.670 37.778 38.487 -0.065 0.000 1.013 152 N HN 0.505 nan 8.380 nan 0.000 0.426 153 A N 0.613 123.408 122.820 -0.041 0.000 2.067 153 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 153 A C 1.647 179.211 177.584 -0.033 0.000 1.158 153 A CA 1.231 53.246 52.037 -0.037 0.000 0.661 153 A CB 0.012 19.001 19.000 -0.019 0.000 0.801 153 A HN 0.087 nan 8.150 nan 0.000 0.452 154 K N -1.037 119.350 120.400 -0.023 0.000 2.358 154 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 154 K C 0.219 176.810 176.600 -0.016 0.000 1.025 154 K CA -0.219 56.059 56.287 -0.014 0.000 1.104 154 K CB -1.306 31.194 32.500 -0.001 0.000 0.855 154 K HN 0.374 nan 8.250 nan 0.000 0.531 155 C N 5.134 124.415 119.300 -0.032 0.000 2.651 155 C HA 0.110 4.569 4.460 -0.000 0.000 0.410 155 C C -0.717 174.251 174.990 -0.038 0.000 1.372 155 C CA -1.522 57.480 59.018 -0.026 0.000 1.707 155 C CB 0.321 28.023 27.740 -0.062 0.000 2.501 155 C HN 0.302 nan 8.230 nan 0.000 0.598 156 P HA -0.088 nan 4.420 nan 0.000 0.222 156 P C 1.414 178.688 177.300 -0.044 0.000 1.147 156 P CA 1.361 64.444 63.100 -0.028 0.000 0.790 156 P CB 0.124 31.811 31.700 -0.022 0.000 0.780 157 V N -0.241 119.637 119.914 -0.060 0.000 2.331 157 V HA -0.125 3.995 4.120 -0.000 0.000 0.242 157 V C 2.594 178.665 176.094 -0.037 0.000 1.034 157 V CA 0.964 63.209 62.300 -0.091 0.000 1.027 157 V CB -1.183 30.529 31.823 -0.185 0.000 0.667 157 V HN -0.015 nan 8.190 nan 0.000 0.457 158 L N 0.891 122.070 121.223 -0.074 0.000 2.079 158 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 158 L C 2.119 178.959 176.870 -0.050 0.000 1.081 158 L CA 1.870 56.638 54.840 -0.121 0.000 0.752 158 L CB -1.037 40.787 42.059 -0.391 0.000 0.896 158 L HN 0.371 nan 8.230 nan 0.000 0.433 159 N N -0.816 117.855 118.700 -0.048 0.000 2.520 159 N HA -0.095 4.644 4.740 -0.000 0.000 0.185 159 N C 1.725 177.236 175.510 0.001 0.000 1.068 159 N CA 0.723 53.758 53.050 -0.025 0.000 0.911 159 N CB 0.030 38.500 38.487 -0.028 0.000 0.961 159 N HN 0.409 nan 8.380 nan 0.000 0.446 160 L N 0.811 122.046 121.223 0.019 0.000 2.313 160 L HA 0.087 4.427 4.340 -0.000 0.000 0.214 160 L C 0.676 177.584 176.870 0.063 0.000 1.119 160 L CA 0.331 55.195 54.840 0.040 0.000 0.809 160 L CB -0.049 42.036 42.059 0.045 0.000 0.933 160 L HN 0.027 nan 8.230 nan 0.000 0.449 161 I N 0.616 121.230 120.570 0.072 0.000 2.406 161 I HA -0.080 4.090 4.170 -0.000 0.000 0.293 161 I C 1.534 177.666 176.117 0.026 0.000 1.101 161 I CA 0.171 61.508 61.300 0.063 0.000 1.334 161 I CB 0.678 38.717 38.000 0.065 0.000 1.421 161 I HN 0.192 nan 8.210 nan 0.000 0.513 162 E N 4.621 124.836 120.200 0.024 0.000 2.065 162 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 162 E C 0.389 176.991 176.600 0.003 0.000 1.016 162 E CA 1.302 57.710 56.400 0.013 0.000 0.818 162 E CB 0.300 30.008 29.700 0.013 0.000 0.749 162 E HN 0.539 nan 8.360 nan 0.000 0.453 163 Q N -0.166 119.633 119.800 -0.001 0.000 2.331 163 Q HA 0.137 4.477 4.340 -0.000 0.000 0.257 163 Q C -1.947 174.045 176.000 -0.013 0.000 0.957 163 Q CA -1.894 53.904 55.803 -0.008 0.000 0.923 163 Q CB 1.338 30.069 28.738 -0.011 0.000 1.212 163 Q HN 0.120 nan 8.270 nan 0.000 0.443 164 P HA -0.232 nan 4.420 nan 0.000 0.216 164 P C 0.813 178.101 177.300 -0.020 0.000 1.157 164 P CA 1.552 64.642 63.100 -0.018 0.000 0.880 164 P CB 0.449 32.139 31.700 -0.015 0.000 0.791 165 Q N -0.707 119.081 119.800 -0.019 0.000 2.197 165 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 165 Q C 2.154 178.138 176.000 -0.027 0.000 0.984 165 Q CA 1.444 57.235 55.803 -0.021 0.000 0.869 165 Q CB -0.688 28.038 28.738 -0.020 0.000 0.906 165 Q HN 0.318 nan 8.270 nan 0.000 0.426 166 R N 0.126 120.608 120.500 -0.031 0.000 2.115 166 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 166 R C 2.171 178.445 176.300 -0.043 0.000 1.100 166 R CA 0.853 56.926 56.100 -0.046 0.000 0.980 166 R CB -0.147 30.122 30.300 -0.052 0.000 0.875 166 R HN 0.234 nan 8.270 nan 0.000 0.445 167 R N 0.987 121.468 120.500 -0.031 0.000 2.105 167 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 167 R C 1.948 178.236 176.300 -0.021 0.000 1.135 167 R CA 1.433 57.513 56.100 -0.033 0.000 0.967 167 R CB -0.123 30.147 30.300 -0.050 0.000 0.861 167 R HN 0.349 nan 8.270 nan 0.000 0.442 168 E N -0.341 119.852 120.200 -0.013 0.000 2.204 168 E HA -0.165 4.184 4.350 -0.000 0.000 0.195 168 E C 1.890 178.514 176.600 0.039 0.000 0.990 168 E CA 1.670 58.076 56.400 0.010 0.000 0.821 168 E CB -0.081 29.621 29.700 0.003 0.000 0.750 168 E HN 0.472 nan 8.360 nan 0.000 0.477 169 T N -0.821 113.742 114.554 0.015 0.000 2.977 169 T HA -0.092 4.258 4.350 -0.000 0.000 0.271 169 T C 1.639 176.429 174.700 0.151 0.000 1.105 169 T CA 0.697 62.806 62.100 0.015 0.000 1.116 169 T CB -0.134 68.688 68.868 -0.078 0.000 0.878 169 T HN 0.108 nan 8.240 nan 0.000 0.509 170 L N -0.125 121.208 121.223 0.182 0.000 2.592 170 L HA 0.443 4.783 4.340 -0.000 0.000 0.227 170 L C 0.374 177.407 176.870 0.271 0.000 1.127 170 L CA -0.067 54.961 54.840 0.313 0.000 0.884 170 L CB -0.097 42.121 42.059 0.265 0.000 1.065 170 L HN 0.280 nan 8.230 nan 0.000 0.457 171 I N 0.813 121.517 120.570 0.224 0.000 2.304 171 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 171 I C 0.659 176.904 176.117 0.213 0.000 1.018 171 I CA -0.297 61.098 61.300 0.158 0.000 1.260 171 I CB 1.397 39.463 38.000 0.110 0.000 1.390 171 I HN -0.056 nan 8.210 nan 0.000 0.475 172 A N 5.233 128.126 122.820 0.121 0.000 2.388 172 A HA 0.606 4.926 4.320 -0.000 0.000 0.257 172 A C 0.374 178.151 177.584 0.323 0.000 1.095 172 A CA -0.496 51.683 52.037 0.238 0.000 0.791 172 A CB 0.208 19.239 19.000 0.051 0.000 1.029 172 A HN 0.726 nan 8.150 nan 0.000 0.489 173 K N 2.722 123.302 120.400 0.300 0.000 2.262 173 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 173 K C 0.231 176.955 176.600 0.206 0.000 1.066 173 K CA -0.483 55.943 56.287 0.230 0.000 0.901 173 K CB 0.295 32.873 32.500 0.131 0.000 1.089 173 K HN 0.905 nan 8.250 nan 0.000 0.476 174 R N 1.499 122.088 120.500 0.148 0.000 2.570 174 R HA 0.335 4.674 4.340 -0.000 0.000 0.277 174 R C 0.228 176.427 176.300 -0.168 0.000 1.039 174 R CA 0.699 56.645 56.100 -0.257 0.000 1.065 174 R CB -0.282 29.875 30.300 -0.239 0.000 0.964 174 R HN 1.007 nan 8.270 nan 0.000 0.428 175 C N 0.889 120.047 119.300 -0.238 0.000 3.275 175 C HA 0.754 5.213 4.460 -0.000 0.000 0.373 175 C C -1.126 173.777 174.990 -0.145 0.000 1.934 175 C CA -0.938 58.002 59.018 -0.130 0.000 1.228 175 C CB 1.433 29.132 27.740 -0.069 0.000 2.317 175 C HN 0.857 nan 8.230 nan 0.000 0.437 176 E N -0.574 119.575 120.200 -0.085 0.000 2.321 176 E HA 0.731 5.081 4.350 -0.000 0.000 0.278 176 E C -1.876 174.703 176.600 -0.035 0.000 0.902 176 E CA -0.358 56.005 56.400 -0.063 0.000 0.758 176 E CB 2.224 31.894 29.700 -0.050 0.000 1.213 176 E HN 0.755 nan 8.360 nan 0.000 0.426 177 V N 4.524 124.426 119.914 -0.019 0.000 2.525 177 V HA 0.287 4.406 4.120 -0.000 0.000 0.299 177 V C -0.855 175.244 176.094 0.009 0.000 1.034 177 V CA -0.744 61.554 62.300 -0.003 0.000 0.863 177 V CB 1.844 33.667 31.823 0.001 0.000 0.999 177 V HN 0.945 nan 8.190 nan 0.000 0.423 178 D N 4.010 124.414 120.400 0.007 0.000 2.689 178 D HA -0.191 4.449 4.640 -0.000 0.000 0.237 178 D C 1.304 177.608 176.300 0.007 0.000 1.148 178 D CA 1.402 55.409 54.000 0.010 0.000 0.656 178 D CB -0.906 39.906 40.800 0.020 0.000 1.050 178 D HN 1.461 nan 8.370 nan 0.000 0.426 179 G N 0.123 108.923 108.800 -0.001 0.000 2.296 179 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.282 179 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.282 179 G C 0.273 175.171 174.900 -0.003 0.000 1.014 179 G CA 1.276 46.373 45.100 -0.006 0.000 0.812 179 G HN 0.704 nan 8.290 nan 0.000 0.508 180 K N 0.192 120.594 120.400 0.002 0.000 2.207 180 K HA 0.636 4.956 4.320 -0.000 0.000 0.255 180 K C 0.408 177.004 176.600 -0.006 0.000 0.941 180 K CA -0.417 55.879 56.287 0.014 0.000 0.825 180 K CB 1.032 33.559 32.500 0.045 0.000 1.119 180 K HN -0.025 nan 8.250 nan 0.000 0.430 181 T N 2.485 117.035 114.554 -0.007 0.000 2.817 181 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 181 T C -0.417 174.256 174.700 -0.045 0.000 0.958 181 T CA -0.040 62.022 62.100 -0.064 0.000 1.157 181 T CB 0.605 69.449 68.868 -0.041 0.000 0.898 181 T HN 0.644 nan 8.240 nan 0.000 0.536 182 A N 3.457 126.194 122.820 -0.138 0.000 2.469 182 A HA 0.815 5.135 4.320 -0.000 0.000 0.299 182 A C -1.700 175.760 177.584 -0.208 0.000 1.098 182 A CA -0.876 51.127 52.037 -0.057 0.000 0.737 182 A CB 1.349 20.332 19.000 -0.027 0.000 1.312 182 A HN 0.758 nan 8.150 nan 0.000 0.414 183 Y N -0.063 120.285 120.300 0.080 0.000 2.421 183 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 183 Y C 0.231 176.169 175.900 0.063 0.000 0.996 183 Y CA -0.463 57.706 58.100 0.115 0.000 1.046 183 Y CB 2.033 40.624 38.460 0.219 0.000 1.226 183 Y HN 0.804 nan 8.280 nan 0.000 0.445 184 R N 3.241 123.864 120.500 0.205 0.000 2.312 184 R HA 0.536 4.876 4.340 -0.000 0.000 0.311 184 R C -1.958 174.479 176.300 0.229 0.000 1.004 184 R CA -0.438 55.725 56.100 0.105 0.000 0.902 184 R CB 0.598 30.919 30.300 0.034 0.000 1.073 184 R HN 0.650 nan 8.270 nan 0.000 0.457 185 F N 4.714 124.669 119.950 0.009 0.000 2.646 185 F HA 0.338 4.864 4.527 -0.001 0.000 0.364 185 F C -1.311 174.589 175.800 0.168 0.000 1.137 185 F CA -1.023 57.044 58.000 0.112 0.000 1.085 185 F CB 0.960 40.071 39.000 0.184 0.000 1.331 185 F HN 0.532 nan 8.300 nan 0.000 0.472 186 D N 6.039 126.283 120.400 -0.260 0.000 2.210 186 D HA 0.415 5.054 4.640 -0.000 0.000 0.249 186 D C -0.062 175.996 176.300 -0.403 0.000 1.078 186 D CA 0.237 54.137 54.000 -0.166 0.000 0.875 186 D CB 2.170 42.999 40.800 0.048 0.000 1.175 186 D HN 0.404 nan 8.370 nan 0.000 0.440 187 I N 2.109 122.594 120.570 -0.142 0.000 2.404 187 I HA 0.314 4.483 4.170 -0.000 0.000 0.293 187 I C 0.292 176.470 176.117 0.101 0.000 0.992 187 I CA -0.721 60.515 61.300 -0.106 0.000 1.149 187 I CB 1.287 39.306 38.000 0.031 0.000 1.315 187 I HN -0.036 nan 8.210 nan 0.000 0.446 188 R N 6.642 127.177 120.500 0.058 0.000 2.358 188 R HA 0.438 4.778 4.340 -0.000 0.000 0.309 188 R C 0.570 176.966 176.300 0.161 0.000 1.026 188 R CA -0.510 55.660 56.100 0.116 0.000 0.909 188 R CB 1.437 31.744 30.300 0.012 0.000 1.153 188 R HN 0.688 nan 8.270 nan 0.000 0.515 189 I N 0.675 121.384 120.570 0.232 0.000 2.286 189 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 189 I C 1.053 177.305 176.117 0.225 0.000 1.115 189 I CA 1.563 63.038 61.300 0.292 0.000 1.392 189 I CB 0.084 38.160 38.000 0.127 0.000 1.065 189 I HN 0.518 nan 8.210 nan 0.000 0.418 190 Q N -0.608 119.267 119.800 0.126 0.000 2.462 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.285 190 Q C -0.324 175.695 176.000 0.032 0.000 1.035 190 Q CA 0.050 55.897 55.803 0.074 0.000 0.799 190 Q CB 2.319 31.087 28.738 0.050 0.000 1.452 190 Q HN 0.280 nan 8.270 nan 0.000 0.404 191 G N 1.870 110.677 108.800 0.012 0.000 2.568 191 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 191 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 191 G C -0.710 174.174 174.900 -0.026 0.000 1.321 191 G CA -0.043 45.050 45.100 -0.012 0.000 0.893 191 G HN 0.760 nan 8.290 nan 0.000 0.569 192 E N 1.321 121.497 120.200 -0.040 0.000 2.585 192 E HA 0.359 4.708 4.350 -0.000 0.000 0.252 192 E C 1.414 177.976 176.600 -0.064 0.000 0.981 192 E CA 1.343 57.713 56.400 -0.050 0.000 0.943 192 E CB -0.616 29.049 29.700 -0.058 0.000 0.923 192 E HN 2.393 nan 8.360 nan 0.000 0.486 193 G N 3.926 112.689 108.800 -0.062 0.000 2.136 193 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.242 193 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.242 193 G C 0.097 174.947 174.900 -0.082 0.000 0.989 193 G CA 0.314 45.370 45.100 -0.074 0.000 0.682 193 G HN 0.687 nan 8.290 nan 0.000 0.522 194 E N 1.351 121.510 120.200 -0.068 0.000 2.585 194 E HA 0.240 4.590 4.350 -0.000 0.000 0.252 194 E C 0.709 177.207 176.600 -0.169 0.000 0.981 194 E CA 0.524 56.883 56.400 -0.068 0.000 0.943 194 E CB 0.179 29.866 29.700 -0.022 0.000 0.923 194 E HN 0.285 nan 8.360 nan 0.000 0.486 195 T N 3.249 117.635 114.554 -0.280 0.000 2.930 195 T HA 0.064 4.414 4.350 -0.000 0.000 0.306 195 T C 0.035 174.222 174.700 -0.854 0.000 1.045 195 T CA -0.673 61.108 62.100 -0.532 0.000 1.134 195 T CB 0.979 69.484 68.868 -0.604 0.000 0.961 195 T HN 0.265 nan 8.240 nan 0.000 0.545 196 V N 3.903 123.429 119.914 -0.647 0.000 2.572 196 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 196 V C -0.357 175.162 176.094 -0.959 0.000 1.039 196 V CA 0.170 62.088 62.300 -0.636 0.000 1.055 196 V CB -0.383 31.172 31.823 -0.446 0.000 0.969 196 V HN 0.629 nan 8.190 nan 0.000 0.482 197 F N 4.487 124.208 119.950 -0.382 0.000 2.532 197 F HA 0.708 5.234 4.527 -0.000 0.000 0.321 197 F C -0.229 175.386 175.800 -0.308 0.000 1.089 197 F CA -0.909 56.904 58.000 -0.312 0.000 0.926 197 F CB 1.413 40.332 39.000 -0.135 0.000 1.168 197 F HN 0.250 nan 8.300 nan 0.000 0.459 198 F N 0.507 120.649 119.950 0.319 0.000 2.497 198 F HA 0.541 5.068 4.527 -0.001 0.000 0.331 198 F C -0.209 175.660 175.800 0.114 0.000 1.060 198 F CA -0.958 57.181 58.000 0.233 0.000 0.989 198 F CB 1.107 40.302 39.000 0.326 0.000 1.245 198 F HN 0.274 nan 8.300 nan 0.000 0.486 199 D N 0.468 121.037 120.400 0.281 0.000 2.896 199 D HA 0.567 5.207 4.640 -0.000 0.000 0.241 199 D C -1.272 175.055 176.300 0.046 0.000 1.188 199 D CA -0.233 53.761 54.000 -0.010 0.000 0.879 199 D CB 1.387 42.199 40.800 0.019 0.000 1.553 199 D HN 0.288 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.928 119.950 -0.037 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574