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 3c8n_1_A DATA FIRST_RESID -12 DATA SEQUENCE HHHSSGLVPR GXXXXELKLG YKASAEQFAP RELVELAVAA EAHGXDSATV DATA SEQUENCE SDHFQPWRHQ GGHAPFSLSW XTAVGERTNR LLLGTSVLTP TFRYNPAVIA DATA SEQUENCE QAFATXGCLY PNRVFLGVGT GEALNEIATG YEGAWPEFKE RFARLRESVG DATA SEQUENCE LXRQLWSXDR VDFDGDYYRL KGASIYDVPD GGVPVYIAAG GPAVAKYAGR DATA SEQUENCE AGDGFICTSG KGEELYTEKL XPAVREGAAA ADRSVDGIDK XIEIKISYDP DATA SEQUENCE DPELAXNNTR FWAPLSLTAE QKHSIDDPIE XEKAADALPI EQIAKRWIVA DATA SEQUENCE SDPDEAVEKV GQYVTWGLNH LVFHAPGHDQ RRFLELFQSD LAPRLRR 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 -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.301 175.328 -0.046 0.000 0.993 -12 H CA 0.000 56.052 56.048 0.007 0.000 1.023 -12 H CB 0.000 29.784 29.762 0.036 0.000 1.292 -11 H N 3.043 122.166 119.070 0.088 0.000 2.964 -11 H HA 0.157 4.712 4.556 -0.000 0.000 0.328 -11 H C -0.414 175.024 175.328 0.182 0.000 1.030 -11 H CA 0.793 56.872 56.048 0.051 0.000 1.445 -11 H CB 0.416 30.213 29.762 0.059 0.000 1.449 -11 H HN 0.564 nan 8.280 nan 0.000 0.581 -10 H N 3.682 122.404 119.070 -0.580 0.000 2.511 -10 H HA 0.276 4.832 4.556 -0.000 0.000 0.328 -10 H C 0.029 174.951 175.328 -0.676 0.000 1.044 -10 H CA -1.141 54.624 56.048 -0.471 0.000 1.212 -10 H CB 1.198 30.830 29.762 -0.217 0.000 1.428 -10 H HN 0.606 nan 8.280 nan 0.000 0.483 -9 S N 0.954 116.495 115.700 -0.266 0.000 2.608 -9 S HA -0.064 4.406 4.470 -0.000 0.000 0.261 -9 S C 1.608 176.186 174.600 -0.038 0.000 1.314 -9 S CA -0.178 57.976 58.200 -0.077 0.000 0.992 -9 S CB 1.210 64.442 63.200 0.053 0.000 0.935 -9 S HN 0.853 nan 8.310 nan 0.000 0.564 -8 S N 0.983 116.688 115.700 0.009 0.000 2.402 -8 S HA 0.063 4.532 4.470 -0.000 0.000 0.229 -8 S C 1.653 176.250 174.600 -0.005 0.000 1.021 -8 S CA 0.977 59.180 58.200 0.005 0.000 0.974 -8 S CB -0.949 62.262 63.200 0.019 0.000 0.800 -8 S HN 1.751 nan 8.310 nan 0.000 0.484 -7 G N 0.461 109.260 108.800 -0.002 0.000 2.179 -7 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.260 -7 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.260 -7 G C -0.137 174.763 174.900 0.001 0.000 0.977 -7 G CA 0.208 45.304 45.100 -0.007 0.000 0.641 -7 G HN 0.494 nan 8.290 nan 0.000 0.533 -6 L N 1.272 122.500 121.223 0.008 0.000 2.361 -6 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 -6 L C 0.800 177.677 176.870 0.013 0.000 1.113 -6 L CA -0.500 54.346 54.840 0.010 0.000 0.849 -6 L CB 1.227 43.292 42.059 0.011 0.000 1.155 -6 L HN -0.007 nan 8.230 nan 0.000 0.452 -5 V N 7.061 126.983 119.914 0.013 0.000 2.383 -5 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 -5 V C -1.667 174.438 176.094 0.018 0.000 1.036 -5 V CA -1.355 60.953 62.300 0.014 0.000 0.889 -5 V CB 1.306 33.136 31.823 0.011 0.000 0.985 -5 V HN 0.701 nan 8.190 nan 0.000 0.459 -4 P HA 0.198 nan 4.420 nan 0.000 0.272 -4 P C 0.792 178.107 177.300 0.025 0.000 1.223 -4 P CA -0.467 62.645 63.100 0.020 0.000 0.784 -4 P CB 1.051 32.761 31.700 0.016 0.000 0.923 -3 R N 1.592 122.111 120.500 0.032 0.000 2.159 -3 R HA -0.162 4.177 4.340 -0.000 0.000 0.252 -3 R C 1.447 177.766 176.300 0.032 0.000 1.144 -3 R CA 1.815 57.941 56.100 0.042 0.000 0.961 -3 R CB -1.210 29.120 30.300 0.050 0.000 0.877 -3 R HN 0.799 nan 8.270 nan 0.000 0.444 4 L N 2.743 123.951 121.223 -0.024 0.000 2.513 4 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 4 L C -0.373 176.472 176.870 -0.042 0.000 1.187 4 L CA 0.885 55.714 54.840 -0.019 0.000 0.895 4 L CB 0.023 42.088 42.059 0.011 0.000 1.147 4 L HN 0.338 nan 8.230 nan 0.000 0.483 5 K N 6.088 126.428 120.400 -0.101 0.000 2.207 5 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 5 K C -1.291 175.336 176.600 0.046 0.000 0.941 5 K CA -0.599 55.595 56.287 -0.155 0.000 0.825 5 K CB 1.652 33.792 32.500 -0.601 0.000 1.119 5 K HN 0.519 nan 8.250 nan 0.000 0.430 6 L N 1.995 123.313 121.223 0.159 0.000 2.325 6 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 6 L C 0.220 177.275 176.870 0.308 0.000 1.004 6 L CA -0.688 54.373 54.840 0.370 0.000 0.823 6 L CB 1.784 44.135 42.059 0.486 0.000 1.236 6 L HN 0.791 nan 8.230 nan 0.000 0.415 7 G N 1.219 110.232 108.800 0.354 0.000 2.818 7 G HA2 0.550 4.509 3.960 -0.000 0.000 0.286 7 G HA3 0.550 4.509 3.960 -0.000 0.000 0.286 7 G C -2.398 172.690 174.900 0.312 0.000 1.364 7 G CA -0.398 44.883 45.100 0.301 0.000 0.938 7 G HN 0.349 nan 8.290 nan 0.000 0.490 8 Y N 0.295 120.672 120.300 0.129 0.000 2.373 8 Y HA 0.662 5.212 4.550 -0.000 0.000 0.336 8 Y C -0.344 175.607 175.900 0.086 0.000 0.979 8 Y CA -1.313 56.858 58.100 0.119 0.000 1.080 8 Y CB 2.191 40.708 38.460 0.095 0.000 1.190 8 Y HN 0.424 nan 8.280 nan 0.000 0.446 9 K N 4.772 124.824 120.400 -0.580 0.000 2.285 9 K HA 0.681 5.000 4.320 -0.000 0.000 0.286 9 K C -1.048 174.981 176.600 -0.952 0.000 1.072 9 K CA -0.081 55.832 56.287 -0.622 0.000 0.913 9 K CB 0.493 32.698 32.500 -0.491 0.000 1.067 9 K HN 0.687 nan 8.250 nan 0.000 0.479 10 A N 3.816 126.259 122.820 -0.629 0.000 2.279 10 A HA 0.333 4.652 4.320 -0.000 0.000 0.306 10 A C -0.586 176.820 177.584 -0.297 0.000 1.300 10 A CA -0.511 51.274 52.037 -0.420 0.000 0.925 10 A CB 0.367 19.207 19.000 -0.266 0.000 1.152 10 A HN 0.674 nan 8.150 nan 0.000 0.544 11 S N 2.509 118.209 115.700 0.001 0.000 2.409 11 S HA 0.353 4.823 4.470 -0.000 0.000 0.308 11 S C 1.449 176.239 174.600 0.317 0.000 1.080 11 S CA 0.051 58.383 58.200 0.220 0.000 1.081 11 S CB 1.090 64.626 63.200 0.561 0.000 1.009 11 S HN 0.989 nan 8.310 nan 0.000 0.502 12 A N 3.442 126.385 122.820 0.204 0.000 2.019 12 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 12 A C 1.814 179.644 177.584 0.410 0.000 1.164 12 A CA 1.299 53.468 52.037 0.221 0.000 0.644 12 A CB -0.390 18.639 19.000 0.049 0.000 0.805 12 A HN 0.692 nan 8.150 nan 0.000 0.449 13 E N -0.815 119.683 120.200 0.495 0.000 2.209 13 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 13 E C 1.971 178.721 176.600 0.250 0.000 0.993 13 E CA 1.510 58.085 56.400 0.291 0.000 0.819 13 E CB -0.089 29.714 29.700 0.172 0.000 0.745 13 E HN 0.834 nan 8.360 nan 0.000 0.477 14 Q N -1.197 118.632 119.800 0.048 0.000 2.316 14 Q HA 0.162 4.502 4.340 -0.000 0.000 0.235 14 Q C -0.673 174.775 176.000 -0.919 0.000 0.863 14 Q CA -0.033 55.413 55.803 -0.594 0.000 0.939 14 Q CB 0.635 28.693 28.738 -1.133 0.000 1.108 14 Q HN 0.100 nan 8.270 nan 0.000 0.522 15 F N -0.073 119.841 119.950 -0.059 0.000 2.563 15 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 15 F C 0.157 175.696 175.800 -0.436 0.000 1.076 15 F CA -1.253 56.562 58.000 -0.308 0.000 0.921 15 F CB 1.153 40.058 39.000 -0.158 0.000 1.209 15 F HN -0.100 nan 8.300 nan 0.000 0.462 16 A N 2.932 125.484 122.820 -0.446 0.000 2.386 16 A HA 0.417 4.737 4.320 -0.000 0.000 0.246 16 A C -1.771 175.829 177.584 0.026 0.000 1.089 16 A CA -0.969 50.944 52.037 -0.207 0.000 0.790 16 A CB -0.158 18.773 19.000 -0.115 0.000 1.042 16 A HN 0.621 nan 8.150 nan 0.000 0.497 17 P HA -0.196 nan 4.420 nan 0.000 0.213 17 P C 1.729 179.101 177.300 0.120 0.000 1.170 17 P CA 1.690 64.862 63.100 0.120 0.000 0.902 17 P CB 0.064 31.832 31.700 0.114 0.000 0.789 18 R N 0.402 120.951 120.500 0.081 0.000 2.073 18 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 18 R C 2.229 178.562 176.300 0.055 0.000 1.134 18 R CA 2.005 58.141 56.100 0.061 0.000 0.952 18 R CB -1.408 28.918 30.300 0.042 0.000 0.850 18 R HN 0.023 nan 8.270 nan 0.000 0.433 19 E N 0.024 120.252 120.200 0.047 0.000 2.070 19 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 19 E C 1.841 178.449 176.600 0.012 0.000 1.004 19 E CA 1.637 58.045 56.400 0.014 0.000 0.805 19 E CB -0.556 29.157 29.700 0.021 0.000 0.744 19 E HN 0.318 nan 8.360 nan 0.000 0.451 20 L N -0.329 120.955 121.223 0.102 0.000 2.013 20 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 20 L C 2.356 179.465 176.870 0.397 0.000 1.073 20 L CA 1.671 56.636 54.840 0.208 0.000 0.753 20 L CB -0.600 41.590 42.059 0.218 0.000 0.890 20 L HN 0.153 nan 8.230 nan 0.000 0.432 21 V N -0.326 119.774 119.914 0.310 0.000 2.255 21 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 21 V C 2.592 178.696 176.094 0.015 0.000 1.051 21 V CA 1.999 64.347 62.300 0.081 0.000 1.018 21 V CB -0.789 31.021 31.823 -0.022 0.000 0.641 21 V HN 0.471 nan 8.190 nan 0.000 0.445 22 E N 0.052 120.260 120.200 0.013 0.000 2.153 22 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 22 E C 2.147 178.731 176.600 -0.027 0.000 0.988 22 E CA 1.049 57.436 56.400 -0.022 0.000 0.811 22 E CB -0.360 29.326 29.700 -0.024 0.000 0.746 22 E HN 0.544 nan 8.360 nan 0.000 0.466 23 L N 0.181 121.399 121.223 -0.008 0.000 2.217 23 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 23 L C 2.415 179.279 176.870 -0.010 0.000 1.107 23 L CA 0.833 55.642 54.840 -0.052 0.000 0.783 23 L CB -0.393 41.624 42.059 -0.070 0.000 0.919 23 L HN 0.047 nan 8.230 nan 0.000 0.442 24 A N -0.327 122.585 122.820 0.154 0.000 1.929 24 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 24 A C 2.319 179.893 177.584 -0.017 0.000 1.176 24 A CA 1.300 53.444 52.037 0.178 0.000 0.628 24 A CB -0.628 18.477 19.000 0.174 0.000 0.816 24 A HN 0.160 nan 8.150 nan 0.000 0.444 25 V N 0.013 119.888 119.914 -0.065 0.000 2.295 25 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 25 V C 3.045 179.103 176.094 -0.059 0.000 1.049 25 V CA 1.995 64.245 62.300 -0.083 0.000 1.024 25 V CB -1.214 30.557 31.823 -0.087 0.000 0.648 25 V HN 0.598 nan 8.190 nan 0.000 0.447 26 A N -0.191 122.599 122.820 -0.050 0.000 1.972 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 26 A C 2.402 180.018 177.584 0.053 0.000 1.169 26 A CA 1.897 53.946 52.037 0.021 0.000 0.635 26 A CB -0.648 18.357 19.000 0.008 0.000 0.810 26 A HN 0.574 nan 8.150 nan 0.000 0.446 27 A N -0.172 122.567 122.820 -0.136 0.000 1.902 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 27 A C 2.005 179.566 177.584 -0.037 0.000 1.181 27 A CA 1.834 53.764 52.037 -0.178 0.000 0.623 27 A CB -0.533 18.310 19.000 -0.261 0.000 0.818 27 A HN 0.667 nan 8.150 nan 0.000 0.443 28 E N -0.124 120.057 120.200 -0.031 0.000 2.051 28 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 28 E C 2.095 178.666 176.600 -0.048 0.000 0.991 28 E CA 1.166 57.548 56.400 -0.030 0.000 0.799 28 E CB -0.299 29.371 29.700 -0.049 0.000 0.748 28 E HN 0.526 nan 8.360 nan 0.000 0.449 29 A N 0.063 122.840 122.820 -0.071 0.000 1.978 29 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 29 A C 1.342 178.763 177.584 -0.271 0.000 1.170 29 A CA 1.781 53.719 52.037 -0.164 0.000 0.636 29 A CB -0.719 18.168 19.000 -0.188 0.000 0.810 29 A HN 0.390 nan 8.150 nan 0.000 0.448 30 H N -1.170 117.847 119.070 -0.088 0.000 2.519 30 H HA 0.431 4.987 4.556 -0.000 0.000 0.289 30 H C 1.135 176.439 175.328 -0.040 0.000 1.040 30 H CA 0.498 56.499 56.048 -0.078 0.000 1.165 30 H CB -0.083 29.605 29.762 -0.122 0.000 1.462 30 H HN 0.772 nan 8.280 nan 0.000 0.555 34 S N -0.094 115.724 115.700 0.196 0.000 2.565 34 S HA 0.847 5.317 4.470 -0.000 0.000 0.269 34 S C -1.495 173.261 174.600 0.259 0.000 1.153 34 S CA -0.505 57.847 58.200 0.254 0.000 0.835 34 S CB 2.897 66.353 63.200 0.427 0.000 1.122 34 S HN 0.332 nan 8.310 nan 0.000 0.462 35 A N 1.270 124.253 122.820 0.271 0.000 2.486 35 A HA 0.929 5.249 4.320 -0.000 0.000 0.300 35 A C -0.255 177.546 177.584 0.361 0.000 1.048 35 A CA -0.424 51.827 52.037 0.357 0.000 0.696 35 A CB 1.544 20.837 19.000 0.488 0.000 1.278 35 A HN 1.828 nan 8.150 nan 0.000 0.405 36 T N -1.483 113.171 114.554 0.167 0.000 2.893 36 T HA 0.726 5.076 4.350 -0.000 0.000 0.291 36 T C -1.036 173.448 174.700 -0.359 0.000 1.028 36 T CA -0.776 61.316 62.100 -0.013 0.000 0.995 36 T CB 1.487 70.356 68.868 0.001 0.000 1.051 36 T HN 1.541 nan 8.240 nan 0.000 0.470 37 V N 2.467 122.051 119.914 -0.549 0.000 2.604 37 V HA 0.686 4.805 4.120 -0.000 0.000 0.305 37 V C 0.211 176.096 176.094 -0.348 0.000 1.043 37 V CA -0.594 61.236 62.300 -0.784 0.000 0.888 37 V CB 2.157 33.075 31.823 -1.509 0.000 0.995 37 V HN 1.338 nan 8.190 nan 0.000 0.429 38 S N 3.617 119.190 115.700 -0.212 0.000 2.562 38 S HA 0.293 4.763 4.470 -0.000 0.000 0.281 38 S C -0.419 174.197 174.600 0.027 0.000 1.333 38 S CA -0.411 57.791 58.200 0.004 0.000 1.052 38 S CB 0.944 64.245 63.200 0.168 0.000 0.884 38 S HN 0.890 nan 8.310 nan 0.000 0.506 39 D N 1.270 121.727 120.400 0.095 0.000 2.303 39 D HA 0.436 5.076 4.640 -0.000 0.000 0.236 39 D C -0.349 176.069 176.300 0.196 0.000 1.068 39 D CA -0.461 53.595 54.000 0.093 0.000 0.830 39 D CB 0.548 41.426 40.800 0.131 0.000 1.109 39 D HN 0.789 nan 8.370 nan 0.000 0.496 40 H N 1.440 120.564 119.070 0.090 0.000 3.042 40 H HA 0.169 4.725 4.556 -0.000 0.000 0.346 40 H C -0.974 174.433 175.328 0.130 0.000 1.294 40 H CA -0.868 55.213 56.048 0.055 0.000 1.141 40 H CB 0.299 29.996 29.762 -0.108 0.000 1.872 40 H HN 0.410 nan 8.280 nan 0.000 0.541 41 F N 0.687 120.669 119.950 0.053 0.000 2.387 41 F HA 0.267 4.794 4.527 -0.000 0.000 0.294 41 F C 0.138 175.978 175.800 0.066 0.000 1.093 41 F CA 0.678 58.687 58.000 0.014 0.000 1.420 41 F CB 0.694 39.677 39.000 -0.029 0.000 1.086 41 F HN 0.534 nan 8.300 nan 0.000 0.531 42 Q N 1.308 121.188 119.800 0.133 0.000 2.359 42 Q HA 0.317 4.657 4.340 -0.000 0.000 0.274 42 Q C -2.477 173.527 176.000 0.006 0.000 1.074 42 Q CA -2.566 53.246 55.803 0.015 0.000 0.810 42 Q CB 2.457 31.196 28.738 0.002 0.000 1.342 42 Q HN -0.108 nan 8.270 nan 0.000 0.427 43 P HA -0.088 nan 4.420 nan 0.000 0.270 43 P C -0.119 177.016 177.300 -0.274 0.000 1.223 43 P CA 0.162 63.116 63.100 -0.242 0.000 0.785 43 P CB 0.624 32.269 31.700 -0.093 0.000 0.923 44 W N 0.777 121.923 121.300 -0.257 0.000 2.342 44 W HA -0.083 4.577 4.660 -0.000 0.000 0.297 44 W C 1.691 178.076 176.519 -0.223 0.000 1.213 44 W CA 0.716 57.937 57.345 -0.207 0.000 1.251 44 W CB -0.232 29.101 29.460 -0.212 0.000 1.136 44 W HN 0.333 nan 8.180 nan 0.000 0.526 45 R N -0.718 119.730 120.500 -0.087 0.000 2.803 45 R HA 0.182 4.522 4.340 -0.000 0.000 0.276 45 R C 0.545 176.770 176.300 -0.126 0.000 0.978 45 R CA -0.536 55.451 56.100 -0.187 0.000 0.939 45 R CB 1.293 31.290 30.300 -0.504 0.000 1.179 45 R HN -0.005 nan 8.270 nan 0.000 0.472 46 H N 1.315 120.292 119.070 -0.155 0.000 2.344 46 H HA 0.066 4.622 4.556 -0.000 0.000 0.307 46 H C 0.017 175.274 175.328 -0.118 0.000 1.057 46 H CA 1.003 56.978 56.048 -0.121 0.000 1.373 46 H CB 0.381 30.088 29.762 -0.091 0.000 1.421 46 H HN 0.552 nan 8.280 nan 0.000 0.532 47 Q N 0.561 120.312 119.800 -0.082 0.000 2.263 47 Q HA 0.150 4.489 4.340 -0.000 0.000 0.270 47 Q C 0.397 176.346 176.000 -0.086 0.000 1.104 47 Q CA 0.465 56.211 55.803 -0.095 0.000 0.909 47 Q CB -0.006 28.715 28.738 -0.028 0.000 1.214 47 Q HN 0.811 nan 8.270 nan 0.000 0.400 48 G N 3.058 111.791 108.800 -0.111 0.000 2.179 48 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.257 48 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.257 48 G C 0.269 175.172 174.900 0.005 0.000 1.010 48 G CA -0.038 45.051 45.100 -0.019 0.000 0.736 48 G HN 0.869 nan 8.290 nan 0.000 0.513 49 G N -1.028 107.654 108.800 -0.196 0.000 2.476 49 G HA2 0.599 4.559 3.960 -0.000 0.000 0.269 49 G HA3 0.599 4.559 3.960 -0.000 0.000 0.269 49 G C -0.394 174.278 174.900 -0.379 0.000 1.195 49 G CA -0.360 44.651 45.100 -0.148 0.000 0.843 49 G HN 0.453 nan 8.290 nan 0.000 0.545 50 H N -0.661 118.431 119.070 0.037 0.000 3.008 50 H HA 0.628 5.184 4.556 -0.000 0.000 0.354 50 H C -0.730 174.674 175.328 0.126 0.000 1.252 50 H CA -0.239 55.835 56.048 0.043 0.000 1.117 50 H CB 2.470 32.261 29.762 0.049 0.000 1.857 50 H HN 0.732 nan 8.280 nan 0.000 0.547 51 A N 2.506 125.429 122.820 0.170 0.000 3.277 51 A HA 0.366 4.686 4.320 -0.000 0.000 0.281 51 A C -2.855 174.690 177.584 -0.066 0.000 1.179 51 A CA -1.023 51.009 52.037 -0.010 0.000 0.879 51 A CB 0.054 18.990 19.000 -0.106 0.000 1.374 51 A HN 0.227 nan 8.150 nan 0.000 0.590 52 P HA 0.182 nan 4.420 nan 0.000 0.268 52 P C -0.168 177.184 177.300 0.086 0.000 1.205 52 P CA -0.019 63.125 63.100 0.073 0.000 0.771 52 P CB 0.222 31.983 31.700 0.101 0.000 0.858 53 F N 3.143 123.099 119.950 0.010 0.000 2.546 53 F HA -0.021 4.505 4.527 -0.000 0.000 0.388 53 F C 1.714 177.562 175.800 0.080 0.000 1.051 53 F CA 0.136 58.167 58.000 0.051 0.000 1.130 53 F CB -0.006 39.047 39.000 0.089 0.000 1.044 53 F HN 0.372 nan 8.300 nan 0.000 0.553 54 S N 5.883 121.406 115.700 -0.294 0.000 2.374 54 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 54 S C 1.867 176.264 174.600 -0.337 0.000 1.037 54 S CA 1.780 59.816 58.200 -0.273 0.000 1.024 54 S CB -0.752 62.325 63.200 -0.206 0.000 0.861 54 S HN 0.758 nan 8.310 nan 0.000 0.456 55 L N 1.007 121.701 121.223 -0.882 0.000 2.156 55 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 55 L C 2.891 179.576 176.870 -0.309 0.000 1.095 55 L CA 1.137 55.606 54.840 -0.619 0.000 0.770 55 L CB -0.874 40.782 42.059 -0.672 0.000 0.914 55 L HN 0.343 nan 8.230 nan 0.000 0.439 56 S N -0.903 114.669 115.700 -0.214 0.000 2.368 56 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 56 S C 0.748 175.383 174.600 0.059 0.000 1.029 56 S CA 0.497 58.739 58.200 0.071 0.000 0.988 56 S CB -0.251 63.112 63.200 0.272 0.000 0.838 56 S HN 0.440 nan 8.310 nan 0.000 0.462 60 A N 1.494 124.178 122.820 -0.227 0.000 1.858 60 A HA 0.023 4.342 4.320 -0.000 0.000 0.216 60 A C 2.276 179.647 177.584 -0.356 0.000 1.190 60 A CA 2.146 54.054 52.037 -0.216 0.000 0.617 60 A CB -1.051 17.863 19.000 -0.144 0.000 0.827 60 A HN 0.346 nan 8.150 nan 0.000 0.443 61 V N 0.163 119.731 119.914 -0.576 0.000 2.343 61 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 61 V C 2.840 178.567 176.094 -0.612 0.000 1.051 61 V CA 1.907 63.812 62.300 -0.659 0.000 1.036 61 V CB -1.691 29.496 31.823 -1.061 0.000 0.654 61 V HN 0.630 nan 8.190 nan 0.000 0.451 62 G N -0.176 108.129 108.800 -0.825 0.000 2.529 62 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 62 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 62 G C 1.464 175.932 174.900 -0.720 0.000 1.177 62 G CA 0.983 45.315 45.100 -1.280 0.000 0.773 62 G HN 0.471 nan 8.290 nan 0.000 0.573 63 E N 0.102 120.085 120.200 -0.362 0.000 2.204 63 E HA -0.008 4.341 4.350 -0.000 0.000 0.194 63 E C 2.603 179.145 176.600 -0.096 0.000 0.989 63 E CA 0.379 56.748 56.400 -0.052 0.000 0.824 63 E CB -0.067 29.636 29.700 0.005 0.000 0.756 63 E HN 0.287 nan 8.360 nan 0.000 0.477 64 R N 0.312 120.708 120.500 -0.174 0.000 2.312 64 R HA 0.087 4.427 4.340 -0.000 0.000 0.205 64 R C 0.758 176.974 176.300 -0.141 0.000 0.904 64 R CA 0.354 56.369 56.100 -0.143 0.000 1.052 64 R CB 0.362 30.568 30.300 -0.157 0.000 1.014 64 R HN 0.177 nan 8.270 nan 0.000 0.503 65 T N -2.514 111.937 114.554 -0.172 0.000 2.916 65 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 65 T C 0.494 175.132 174.700 -0.102 0.000 1.055 65 T CA -0.849 61.166 62.100 -0.143 0.000 1.009 65 T CB 2.107 70.867 68.868 -0.180 0.000 1.118 65 T HN -0.199 nan 8.240 nan 0.000 0.497 66 N N -0.337 118.321 118.700 -0.070 0.000 2.460 66 N HA 0.158 4.898 4.740 -0.000 0.000 0.193 66 N C 1.476 176.970 175.510 -0.027 0.000 1.080 66 N CA 0.152 53.178 53.050 -0.040 0.000 0.869 66 N CB 0.569 39.035 38.487 -0.035 0.000 1.201 66 N HN 0.692 nan 8.380 nan 0.000 0.457 67 R N 0.081 120.563 120.500 -0.030 0.000 2.383 67 R HA 0.308 4.648 4.340 -0.000 0.000 0.205 67 R C -0.030 176.271 176.300 0.001 0.000 0.875 67 R CA -0.080 56.014 56.100 -0.009 0.000 1.039 67 R CB 0.389 30.684 30.300 -0.008 0.000 1.267 67 R HN -0.063 nan 8.270 nan 0.000 0.635 68 L N 3.550 124.764 121.223 -0.014 0.000 2.667 68 L HA -0.044 4.296 4.340 -0.000 0.000 0.278 68 L C 0.115 177.004 176.870 0.032 0.000 1.217 68 L CA -0.148 54.700 54.840 0.013 0.000 0.935 68 L CB 0.084 42.132 42.059 -0.018 0.000 1.193 68 L HN 0.209 nan 8.230 nan 0.000 0.493 69 L N 5.716 126.999 121.223 0.101 0.000 2.456 69 L HA 0.315 4.654 4.340 -0.000 0.000 0.272 69 L C -0.426 176.536 176.870 0.152 0.000 1.189 69 L CA 0.673 55.606 54.840 0.155 0.000 0.846 69 L CB 0.502 42.711 42.059 0.249 0.000 1.111 69 L HN 0.390 nan 8.230 nan 0.000 0.475 70 L N 4.902 126.181 121.223 0.092 0.000 2.408 70 L HA 0.903 5.243 4.340 -0.000 0.000 0.268 70 L C 0.034 176.758 176.870 -0.243 0.000 0.986 70 L CA -0.325 54.507 54.840 -0.013 0.000 0.820 70 L CB 1.986 43.953 42.059 -0.155 0.000 1.303 70 L HN 0.829 nan 8.230 nan 0.000 0.411 71 G N 0.056 108.619 108.800 -0.395 0.000 2.495 71 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 71 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 71 G C -1.170 173.439 174.900 -0.484 0.000 1.397 71 G CA -0.374 44.123 45.100 -1.005 0.000 0.790 71 G HN 0.471 nan 8.290 nan 0.000 0.486 72 T N -1.947 112.360 114.554 -0.411 0.000 2.845 72 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 72 T C 0.042 174.720 174.700 -0.037 0.000 0.980 72 T CA -0.275 61.748 62.100 -0.128 0.000 1.071 72 T CB 1.691 70.564 68.868 0.010 0.000 0.941 72 T HN 1.219 nan 8.240 nan 0.000 0.487 73 S N 2.456 118.151 115.700 -0.008 0.000 2.216 73 S HA 0.546 5.016 4.470 -0.000 0.000 0.156 73 S C -0.507 174.131 174.600 0.063 0.000 1.665 73 S CA -0.606 57.631 58.200 0.061 0.000 1.262 73 S CB -0.704 62.516 63.200 0.033 0.000 1.207 73 S HN 1.053 nan 8.310 nan 0.000 0.427 74 V N 1.914 121.891 119.914 0.106 0.000 3.160 74 V HA 0.775 4.894 4.120 -0.000 0.000 0.310 74 V C -0.767 175.401 176.094 0.122 0.000 1.181 74 V CA -1.223 61.146 62.300 0.115 0.000 1.047 74 V CB 1.830 33.741 31.823 0.145 0.000 1.068 74 V HN 0.582 nan 8.190 nan 0.000 0.441 75 L N 0.900 122.188 121.223 0.108 0.000 2.325 75 L HA 0.763 5.103 4.340 -0.000 0.000 0.278 75 L C 0.034 177.001 176.870 0.161 0.000 1.023 75 L CA 0.000 54.925 54.840 0.141 0.000 0.811 75 L CB 2.111 44.205 42.059 0.059 0.000 1.249 75 L HN 0.915 nan 8.230 nan 0.000 0.431 76 T N 5.590 120.298 114.554 0.256 0.000 2.747 76 T HA 0.319 4.669 4.350 -0.000 0.000 0.301 76 T C -2.117 172.750 174.700 0.278 0.000 0.952 76 T CA -0.855 61.394 62.100 0.248 0.000 0.983 76 T CB 0.790 69.832 68.868 0.290 0.000 0.930 76 T HN 0.512 nan 8.240 nan 0.000 0.494 77 P HA 0.142 nan 4.420 nan 0.000 0.254 77 P C 0.918 178.135 177.300 -0.137 0.000 1.494 77 P CA -0.101 63.010 63.100 0.017 0.000 0.961 77 P CB -0.071 31.559 31.700 -0.115 0.000 1.493 78 T N -6.003 108.482 114.554 -0.115 0.000 2.959 78 T HA 0.264 4.613 4.350 -0.000 0.000 0.254 78 T C 0.924 175.325 174.700 -0.497 0.000 1.003 78 T CA 0.116 61.990 62.100 -0.377 0.000 0.950 78 T CB -0.306 68.288 68.868 -0.457 0.000 1.090 78 T HN -0.119 nan 8.240 nan 0.000 0.503 79 F N 1.759 121.755 119.950 0.078 0.000 2.083 79 F HA 0.409 4.936 4.527 -0.000 0.000 0.225 79 F C 2.519 178.353 175.800 0.055 0.000 1.146 79 F CA -0.430 57.607 58.000 0.062 0.000 1.267 79 F CB -0.152 38.839 39.000 -0.016 0.000 1.684 79 F HN -0.145 nan 8.300 nan 0.000 0.436 80 R N 0.207 120.798 120.500 0.151 0.000 2.115 80 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 80 R C -0.402 175.861 176.300 -0.063 0.000 1.111 80 R CA 1.198 57.264 56.100 -0.056 0.000 0.976 80 R CB -1.018 29.122 30.300 -0.266 0.000 0.870 80 R HN 0.240 nan 8.270 nan 0.000 0.445 81 Y N 1.991 122.357 120.300 0.111 0.000 2.313 81 Y HA 0.210 4.760 4.550 -0.000 0.000 0.332 81 Y C 0.252 176.165 175.900 0.022 0.000 1.071 81 Y CA -1.835 56.313 58.100 0.080 0.000 1.169 81 Y CB 0.613 39.126 38.460 0.088 0.000 1.192 81 Y HN 0.030 nan 8.280 nan 0.000 0.487 82 N N 5.618 124.437 118.700 0.198 0.000 2.452 82 N HA 0.041 4.780 4.740 -0.000 0.000 0.266 82 N C -1.857 173.643 175.510 -0.017 0.000 1.175 82 N CA -1.316 51.778 53.050 0.074 0.000 0.945 82 N CB 1.341 39.880 38.487 0.086 0.000 1.063 82 N HN 0.320 nan 8.380 nan 0.000 0.472 83 P HA -0.114 nan 4.420 nan 0.000 0.218 83 P C 0.844 178.008 177.300 -0.227 0.000 1.148 83 P CA 1.074 64.006 63.100 -0.280 0.000 0.822 83 P CB 0.134 31.518 31.700 -0.527 0.000 0.784 84 A N -0.210 122.511 122.820 -0.165 0.000 1.902 84 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 84 A C 2.418 179.980 177.584 -0.037 0.000 1.181 84 A CA 1.778 53.743 52.037 -0.121 0.000 0.623 84 A CB -1.620 17.342 19.000 -0.063 0.000 0.818 84 A HN 0.065 nan 8.150 nan 0.000 0.443 85 V N 0.675 120.595 119.914 0.011 0.000 2.358 85 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 85 V C 2.443 178.591 176.094 0.090 0.000 1.047 85 V CA 1.620 63.961 62.300 0.069 0.000 1.035 85 V CB -0.682 31.203 31.823 0.102 0.000 0.658 85 V HN 0.502 nan 8.190 nan 0.000 0.452 86 I N 0.868 121.467 120.570 0.048 0.000 2.163 86 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 86 I C 2.757 179.000 176.117 0.209 0.000 1.085 86 I CA 2.135 63.487 61.300 0.088 0.000 1.347 86 I CB -1.668 36.294 38.000 -0.063 0.000 1.044 86 I HN 0.329 nan 8.210 nan 0.000 0.408 87 A N 0.106 122.952 122.820 0.044 0.000 1.908 87 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 87 A C 2.376 180.216 177.584 0.426 0.000 1.181 87 A CA 2.042 54.142 52.037 0.105 0.000 0.627 87 A CB -0.800 17.922 19.000 -0.465 0.000 0.818 87 A HN 0.583 nan 8.150 nan 0.000 0.445 88 Q N -0.598 119.342 119.800 0.234 0.000 2.046 88 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 88 Q C 2.261 178.391 176.000 0.218 0.000 0.975 88 Q CA 1.555 57.492 55.803 0.223 0.000 0.836 88 Q CB -0.361 28.465 28.738 0.147 0.000 0.896 88 Q HN 0.586 nan 8.270 nan 0.000 0.428 89 A N 0.366 123.311 122.820 0.208 0.000 1.873 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 89 A C 1.815 179.435 177.584 0.060 0.000 1.193 89 A CA 1.634 53.744 52.037 0.122 0.000 0.629 89 A CB -1.151 17.917 19.000 0.112 0.000 0.826 89 A HN 0.507 nan 8.150 nan 0.000 0.447 90 F N -0.071 119.951 119.950 0.121 0.000 2.186 90 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 90 F C 2.785 178.603 175.800 0.031 0.000 1.090 90 F CA 0.802 58.855 58.000 0.088 0.000 1.307 90 F CB -0.271 38.816 39.000 0.144 0.000 1.019 90 F HN 0.276 nan 8.300 nan 0.000 0.489 91 A N -0.345 122.633 122.820 0.263 0.000 1.883 91 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 91 A C 1.668 179.263 177.584 0.019 0.000 1.186 91 A CA 1.736 53.816 52.037 0.072 0.000 0.624 91 A CB -1.234 17.888 19.000 0.203 0.000 0.822 91 A HN 0.255 nan 8.150 nan 0.000 0.444 95 C N 1.253 120.480 119.300 -0.121 0.000 2.446 95 C HA 0.204 4.664 4.460 -0.000 0.000 0.277 95 C C 2.734 177.585 174.990 -0.233 0.000 1.275 95 C CA 1.075 60.012 59.018 -0.134 0.000 1.727 95 C CB -1.098 26.580 27.740 -0.103 0.000 2.010 95 C HN 0.456 nan 8.230 nan 0.000 0.486 96 L N -1.001 119.980 121.223 -0.403 0.000 2.093 96 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 96 L C 0.367 176.667 176.870 -0.951 0.000 1.085 96 L CA 1.490 55.856 54.840 -0.790 0.000 0.755 96 L CB -0.334 41.001 42.059 -1.207 0.000 0.904 96 L HN 0.406 nan 8.230 nan 0.000 0.435 97 Y N -1.425 118.837 120.300 -0.063 0.000 2.562 97 Y HA 0.367 4.917 4.550 -0.000 0.000 0.363 97 Y C -2.311 173.565 175.900 -0.041 0.000 0.991 97 Y CA -3.736 54.328 58.100 -0.060 0.000 1.121 97 Y CB -0.531 37.879 38.460 -0.083 0.000 1.159 97 Y HN -0.112 nan 8.280 nan 0.000 0.651 98 P HA -0.045 nan 4.420 nan 0.000 0.260 98 P C 0.158 177.483 177.300 0.041 0.000 1.172 98 P CA 0.974 64.081 63.100 0.012 0.000 0.760 98 P CB 0.363 32.060 31.700 -0.006 0.000 0.773 99 N N 1.849 120.573 118.700 0.040 0.000 2.800 99 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 99 N C 0.404 175.963 175.510 0.082 0.000 1.078 99 N CA 0.887 53.969 53.050 0.053 0.000 0.804 99 N CB -1.132 37.380 38.487 0.042 0.000 1.135 99 N HN 0.585 nan 8.380 nan 0.000 0.565 100 R N -0.543 120.014 120.500 0.096 0.000 2.487 100 R HA 0.280 4.620 4.340 -0.000 0.000 0.272 100 R C -0.024 176.351 176.300 0.124 0.000 0.928 100 R CA 0.079 56.243 56.100 0.107 0.000 1.077 100 R CB 1.221 31.572 30.300 0.084 0.000 1.265 100 R HN -0.067 nan 8.270 nan 0.000 0.537 101 V N 2.216 122.207 119.914 0.128 0.000 2.513 101 V HA 0.450 4.569 4.120 -0.000 0.000 0.299 101 V C -0.556 175.669 176.094 0.218 0.000 1.035 101 V CA -0.801 61.567 62.300 0.114 0.000 0.889 101 V CB 1.318 33.189 31.823 0.081 0.000 0.988 101 V HN 0.113 nan 8.190 nan 0.000 0.440 102 F N 3.883 123.897 119.950 0.107 0.000 2.603 102 F HA 0.859 5.386 4.527 -0.000 0.000 0.317 102 F C -1.217 174.696 175.800 0.189 0.000 1.066 102 F CA -1.579 56.474 58.000 0.089 0.000 0.941 102 F CB 1.717 40.636 39.000 -0.135 0.000 1.291 102 F HN 0.357 nan 8.300 nan 0.000 0.472 103 L N 2.982 124.314 121.223 0.181 0.000 2.264 103 L HA 0.751 5.091 4.340 -0.000 0.000 0.287 103 L C -0.165 176.774 176.870 0.115 0.000 1.039 103 L CA -0.357 54.319 54.840 -0.273 0.000 0.829 103 L CB 0.587 42.290 42.059 -0.592 0.000 1.211 103 L HN 0.906 nan 8.230 nan 0.000 0.427 104 G N 5.143 113.993 108.800 0.083 0.000 2.322 104 G HA2 0.573 4.533 3.960 -0.000 0.000 0.309 104 G HA3 0.573 4.533 3.960 -0.000 0.000 0.309 104 G C -0.968 174.002 174.900 0.117 0.000 1.121 104 G CA -0.179 45.079 45.100 0.263 0.000 0.886 104 G HN 0.843 nan 8.290 nan 0.000 0.447 105 V N 0.804 120.810 119.914 0.154 0.000 2.789 105 V HA 1.037 5.157 4.120 -0.000 0.000 0.311 105 V C 0.263 176.449 176.094 0.152 0.000 1.073 105 V CA -0.290 62.079 62.300 0.115 0.000 0.921 105 V CB 1.550 33.423 31.823 0.084 0.000 1.009 105 V HN 1.078 nan 8.190 nan 0.000 0.426 106 G N 1.213 110.098 108.800 0.140 0.000 2.949 106 G HA2 0.577 4.537 3.960 -0.000 0.000 0.285 106 G HA3 0.577 4.537 3.960 -0.000 0.000 0.285 106 G C 0.390 175.368 174.900 0.131 0.000 1.395 106 G CA 0.115 45.301 45.100 0.143 0.000 0.901 106 G HN 1.225 nan 8.290 nan 0.000 0.519 107 T N -2.735 111.888 114.554 0.117 0.000 3.081 107 T HA 0.472 4.822 4.350 -0.000 0.000 0.255 107 T C 1.178 175.990 174.700 0.185 0.000 1.113 107 T CA 0.986 63.141 62.100 0.092 0.000 1.082 107 T CB -0.123 68.745 68.868 -0.000 0.000 0.939 107 T HN 2.333 nan 8.240 nan 0.000 0.506 108 G N 0.516 109.447 108.800 0.218 0.000 2.539 108 G HA2 0.214 4.174 3.960 -0.000 0.000 0.686 108 G HA3 0.214 4.174 3.960 -0.000 0.000 0.686 108 G C -1.711 173.401 174.900 0.354 0.000 1.258 108 G CA -1.167 44.133 45.100 0.333 0.000 0.846 108 G HN 0.345 nan 8.290 nan 0.000 0.647 109 E N 0.040 120.339 120.200 0.165 0.000 2.234 109 E HA 0.689 5.038 4.350 -0.000 0.000 0.266 109 E C 1.043 177.247 176.600 -0.661 0.000 0.877 109 E CA -0.034 56.329 56.400 -0.061 0.000 0.758 109 E CB 1.654 31.316 29.700 -0.063 0.000 1.170 109 E HN 1.246 nan 8.360 nan 0.000 0.415 110 A N 2.753 124.723 122.820 -1.416 0.000 1.986 110 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 110 A C 1.799 178.986 177.584 -0.663 0.000 1.171 110 A CA 1.285 52.379 52.037 -1.570 0.000 0.640 110 A CB -0.418 17.655 19.000 -1.544 0.000 0.811 110 A HN 0.598 nan 8.150 nan 0.000 0.451 111 L N 0.225 121.195 121.223 -0.423 0.000 2.263 111 L HA -0.190 4.149 4.340 -0.000 0.000 0.216 111 L C 1.556 178.335 176.870 -0.152 0.000 1.111 111 L CA 2.089 56.786 54.840 -0.238 0.000 0.773 111 L CB -0.706 41.215 42.059 -0.230 0.000 0.906 111 L HN 0.427 nan 8.230 nan 0.000 0.439 112 N N -1.431 117.159 118.700 -0.184 0.000 2.432 112 N HA -0.013 4.727 4.740 -0.000 0.000 0.174 112 N C 1.451 176.879 175.510 -0.137 0.000 1.037 112 N CA 0.627 53.647 53.050 -0.051 0.000 0.892 112 N CB 0.204 38.687 38.487 -0.008 0.000 1.049 112 N HN 0.374 nan 8.380 nan 0.000 0.442 113 E N 0.766 120.825 120.200 -0.235 0.000 2.201 113 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 113 E C 2.004 178.542 176.600 -0.102 0.000 0.957 113 E CA 0.121 56.414 56.400 -0.179 0.000 0.858 113 E CB 0.234 29.798 29.700 -0.226 0.000 0.816 113 E HN 0.187 nan 8.360 nan 0.000 0.475 114 I N 1.689 122.160 120.570 -0.166 0.000 2.202 114 I HA -0.129 4.040 4.170 -0.000 0.000 0.242 114 I C 2.478 178.560 176.117 -0.059 0.000 1.091 114 I CA 1.018 62.285 61.300 -0.054 0.000 1.368 114 I CB -1.527 36.414 38.000 -0.097 0.000 1.058 114 I HN -0.072 nan 8.210 nan 0.000 0.410 115 A N 1.181 123.952 122.820 -0.082 0.000 1.948 115 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 115 A C 2.209 179.692 177.584 -0.169 0.000 1.177 115 A CA 2.665 54.675 52.037 -0.046 0.000 0.636 115 A CB -1.219 17.837 19.000 0.095 0.000 0.815 115 A HN 0.579 nan 8.150 nan 0.000 0.449 116 T N -4.670 109.694 114.554 -0.317 0.000 3.107 116 T HA 0.443 4.793 4.350 -0.000 0.000 0.249 116 T C 1.164 175.752 174.700 -0.187 0.000 1.096 116 T CA 0.989 62.824 62.100 -0.442 0.000 1.012 116 T CB 0.328 68.797 68.868 -0.665 0.000 0.977 116 T HN 1.688 nan 8.240 nan 0.000 0.527 117 G N 0.609 109.360 108.800 -0.082 0.000 2.175 117 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.182 117 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.182 117 G C -0.187 174.736 174.900 0.038 0.000 1.003 117 G CA -0.383 44.703 45.100 -0.024 0.000 0.666 117 G HN 0.619 nan 8.290 nan 0.000 0.506 118 Y N 2.249 122.542 120.300 -0.012 0.000 2.802 118 Y HA 0.381 4.930 4.550 -0.000 0.000 0.333 118 Y C 0.609 176.535 175.900 0.045 0.000 1.244 118 Y CA 1.090 59.221 58.100 0.051 0.000 1.558 118 Y CB 0.018 38.523 38.460 0.075 0.000 1.233 118 Y HN 0.654 nan 8.280 nan 0.000 0.547 119 E N 4.285 124.144 120.200 -0.568 0.000 2.242 119 E HA 0.669 5.019 4.350 -0.000 0.000 0.275 119 E C 0.522 176.786 176.600 -0.561 0.000 1.002 119 E CA -0.316 55.837 56.400 -0.412 0.000 0.841 119 E CB 0.937 30.500 29.700 -0.228 0.000 1.109 119 E HN 1.596 nan 8.360 nan 0.000 0.394 120 G N -0.748 107.906 108.800 -0.243 0.000 2.655 120 G HA2 0.439 4.399 3.960 -0.000 0.000 0.680 120 G HA3 0.439 4.399 3.960 -0.000 0.000 0.680 120 G C 0.440 175.353 174.900 0.020 0.000 1.302 120 G CA -0.168 44.859 45.100 -0.122 0.000 0.872 120 G HN 1.930 nan 8.290 nan 0.000 0.540 121 A N 0.103 122.986 122.820 0.106 0.000 2.386 121 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 121 A C 0.522 178.317 177.584 0.351 0.000 1.082 121 A CA 0.455 52.608 52.037 0.193 0.000 0.789 121 A CB 0.348 19.430 19.000 0.136 0.000 1.025 121 A HN 1.761 nan 8.150 nan 0.000 0.490 122 W N 3.571 124.948 121.300 0.128 0.000 2.469 122 W HA 0.291 4.951 4.660 -0.000 0.000 0.321 122 W C -2.495 174.040 176.519 0.027 0.000 1.415 122 W CA -1.840 55.534 57.345 0.049 0.000 1.308 122 W CB 0.338 29.792 29.460 -0.009 0.000 1.368 122 W HN 0.434 nan 8.180 nan 0.000 0.546 123 P HA -0.051 nan 4.420 nan 0.000 0.267 123 P C -0.223 176.752 177.300 -0.541 0.000 1.200 123 P CA 0.499 63.327 63.100 -0.454 0.000 0.772 123 P CB 0.590 32.061 31.700 -0.382 0.000 0.855 124 E N 1.181 121.249 120.200 -0.220 0.000 2.408 124 E HA -0.025 4.325 4.350 -0.000 0.000 0.259 124 E C 0.832 177.395 176.600 -0.063 0.000 1.110 124 E CA -0.171 56.175 56.400 -0.089 0.000 0.929 124 E CB 0.068 29.771 29.700 0.005 0.000 0.971 124 E HN 0.414 nan 8.360 nan 0.000 0.438 125 F N 2.290 122.198 119.950 -0.070 0.000 2.147 125 F HA -0.289 4.238 4.527 -0.000 0.000 0.301 125 F C 2.268 178.078 175.800 0.017 0.000 1.084 125 F CA 2.171 60.151 58.000 -0.033 0.000 1.268 125 F CB 0.041 39.049 39.000 0.013 0.000 1.009 125 F HN 0.447 nan 8.300 nan 0.000 0.486 126 K N 0.458 120.873 120.400 0.026 0.000 2.009 126 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 126 K C 2.247 178.776 176.600 -0.119 0.000 1.049 126 K CA 2.018 58.295 56.287 -0.017 0.000 0.929 126 K CB -0.565 31.970 32.500 0.057 0.000 0.714 126 K HN 0.512 nan 8.250 nan 0.000 0.440 127 E N 0.435 120.565 120.200 -0.117 0.000 2.077 127 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 127 E C 2.077 178.513 176.600 -0.273 0.000 0.989 127 E CA 1.006 57.315 56.400 -0.151 0.000 0.800 127 E CB 0.088 29.730 29.700 -0.098 0.000 0.746 127 E HN 0.321 nan 8.360 nan 0.000 0.452 128 R N -0.262 120.071 120.500 -0.279 0.000 2.083 128 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 128 R C 2.418 178.560 176.300 -0.264 0.000 1.137 128 R CA 1.391 57.340 56.100 -0.251 0.000 0.951 128 R CB -0.619 29.531 30.300 -0.251 0.000 0.851 128 R HN 0.244 nan 8.270 nan 0.000 0.434 129 F N 1.830 121.395 119.950 -0.642 0.000 2.095 129 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 129 F C 2.282 177.837 175.800 -0.408 0.000 1.104 129 F CA 1.199 58.840 58.000 -0.600 0.000 1.232 129 F CB -0.784 37.757 39.000 -0.764 0.000 0.987 129 F HN -0.002 nan 8.300 nan 0.000 0.475 130 A N 0.407 123.030 122.820 -0.330 0.000 1.898 130 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 130 A C 2.376 179.831 177.584 -0.214 0.000 1.181 130 A CA 1.373 53.224 52.037 -0.309 0.000 0.620 130 A CB -0.695 18.224 19.000 -0.135 0.000 0.819 130 A HN 0.400 nan 8.150 nan 0.000 0.442 131 R N -1.041 119.188 120.500 -0.452 0.000 2.113 131 R HA -0.204 4.135 4.340 -0.000 0.000 0.244 131 R C 2.117 178.336 176.300 -0.134 0.000 1.142 131 R CA 1.708 57.530 56.100 -0.464 0.000 0.953 131 R CB -0.692 29.195 30.300 -0.687 0.000 0.860 131 R HN 0.503 nan 8.270 nan 0.000 0.438 132 L N 1.226 122.352 121.223 -0.161 0.000 1.989 132 L HA -0.198 4.141 4.340 -0.000 0.000 0.211 132 L C 2.197 179.013 176.870 -0.091 0.000 1.071 132 L CA 1.774 56.561 54.840 -0.089 0.000 0.749 132 L CB -0.357 41.704 42.059 0.003 0.000 0.890 132 L HN 0.036 nan 8.230 nan 0.000 0.431 133 R N -0.459 119.887 120.500 -0.256 0.000 2.096 133 R HA -0.259 4.081 4.340 -0.000 0.000 0.240 133 R C 2.271 178.562 176.300 -0.015 0.000 1.139 133 R CA 1.972 57.892 56.100 -0.301 0.000 0.952 133 R CB -0.612 29.296 30.300 -0.652 0.000 0.854 133 R HN 0.606 nan 8.270 nan 0.000 0.436 134 E N 0.839 121.065 120.200 0.044 0.000 2.051 134 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 134 E C 2.039 178.693 176.600 0.089 0.000 0.991 134 E CA 1.750 58.272 56.400 0.202 0.000 0.799 134 E CB 0.015 29.959 29.700 0.407 0.000 0.748 134 E HN 0.327 nan 8.360 nan 0.000 0.449 135 S N -0.051 115.629 115.700 -0.034 0.000 2.370 135 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 135 S C 2.114 176.543 174.600 -0.285 0.000 1.033 135 S CA 1.484 59.484 58.200 -0.334 0.000 1.011 135 S CB -0.764 62.136 63.200 -0.500 0.000 0.852 135 S HN 0.188 nan 8.310 nan 0.000 0.457 136 V N 2.440 122.279 119.914 -0.125 0.000 2.343 136 V HA -0.060 4.060 4.120 -0.000 0.000 0.247 136 V C 2.975 179.006 176.094 -0.105 0.000 1.051 136 V CA 1.867 64.125 62.300 -0.071 0.000 1.036 136 V CB -1.770 30.135 31.823 0.137 0.000 0.654 136 V HN 0.675 nan 8.190 nan 0.000 0.451 137 G N -0.329 108.450 108.800 -0.036 0.000 2.418 137 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 137 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 137 G C 0.946 175.730 174.900 -0.193 0.000 1.158 137 G CA 0.713 45.807 45.100 -0.010 0.000 0.771 137 G HN 0.438 nan 8.290 nan 0.000 0.545 141 Q N 0.925 120.685 119.800 -0.066 0.000 2.096 141 Q HA 0.041 4.381 4.340 -0.000 0.000 0.197 141 Q C 1.817 177.801 176.000 -0.027 0.000 0.964 141 Q CA 1.118 56.918 55.803 -0.004 0.000 0.838 141 Q CB 0.060 28.821 28.738 0.038 0.000 0.906 141 Q HN -0.038 nan 8.270 nan 0.000 0.444 142 L N -0.071 121.066 121.223 -0.144 0.000 2.079 142 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 142 L C 0.557 177.433 176.870 0.011 0.000 1.081 142 L CA 1.327 56.088 54.840 -0.132 0.000 0.752 142 L CB -0.288 41.599 42.059 -0.285 0.000 0.896 142 L HN 0.188 nan 8.230 nan 0.000 0.433 143 W N -0.579 120.707 121.300 -0.023 0.000 2.215 143 W HA 0.546 5.206 4.660 -0.000 0.000 0.342 143 W C 0.842 177.354 176.519 -0.012 0.000 1.237 143 W CA -0.563 56.776 57.345 -0.010 0.000 1.283 143 W CB -0.243 29.219 29.460 0.004 0.000 1.131 143 W HN 0.111 nan 8.180 nan 0.000 0.606 147 R N 0.897 121.365 120.500 -0.054 0.000 2.370 147 R HA 0.533 4.873 4.340 -0.000 0.000 0.309 147 R C -0.828 175.472 176.300 0.001 0.000 1.059 147 R CA -0.101 55.982 56.100 -0.029 0.000 0.981 147 R CB 0.530 30.826 30.300 -0.006 0.000 0.972 147 R HN 0.414 nan 8.270 nan 0.000 0.437 148 V N 4.764 124.685 119.914 0.013 0.000 2.487 148 V HA 0.231 4.351 4.120 -0.000 0.000 0.298 148 V C -0.721 175.412 176.094 0.066 0.000 1.028 148 V CA -0.879 61.444 62.300 0.039 0.000 0.860 148 V CB 1.974 33.815 31.823 0.031 0.000 0.991 148 V HN 0.756 nan 8.190 nan 0.000 0.427 149 D N 3.639 124.086 120.400 0.078 0.000 2.217 149 D HA 0.584 5.224 4.640 -0.000 0.000 0.243 149 D C -0.971 175.421 176.300 0.153 0.000 1.054 149 D CA 0.041 54.095 54.000 0.091 0.000 0.838 149 D CB 2.316 43.142 40.800 0.044 0.000 1.162 149 D HN 0.410 nan 8.370 nan 0.000 0.472 150 F N 1.251 121.199 119.950 -0.004 0.000 2.574 150 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 150 F C -1.324 174.475 175.800 -0.001 0.000 1.130 150 F CA -0.772 57.226 58.000 -0.003 0.000 0.936 150 F CB 2.002 41.000 39.000 -0.003 0.000 1.219 150 F HN 0.034 nan 8.300 nan 0.000 0.445 151 D N 4.102 124.180 120.400 -0.537 0.000 2.364 151 D HA 0.419 5.059 4.640 -0.000 0.000 0.251 151 D C -0.249 175.784 176.300 -0.446 0.000 1.282 151 D CA -0.010 53.809 54.000 -0.301 0.000 0.927 151 D CB 0.913 41.592 40.800 -0.202 0.000 1.267 151 D HN 0.766 nan 8.370 nan 0.000 0.531 152 G N 0.786 109.423 108.800 -0.273 0.000 2.552 152 G HA2 0.216 4.176 3.960 -0.000 0.000 0.318 152 G HA3 0.216 4.176 3.960 -0.000 0.000 0.318 152 G C 0.615 175.385 174.900 -0.216 0.000 1.240 152 G CA -0.538 44.450 45.100 -0.186 0.000 1.002 152 G HN 0.242 nan 8.290 nan 0.000 0.493 153 D N -1.050 119.130 120.400 -0.367 0.000 2.309 153 D HA -0.037 4.602 4.640 -0.000 0.000 0.212 153 D C 1.007 176.828 176.300 -0.799 0.000 0.968 153 D CA 1.455 55.070 54.000 -0.642 0.000 0.882 153 D CB 0.129 40.342 40.800 -0.980 0.000 0.918 153 D HN 0.467 nan 8.370 nan 0.000 0.503 154 Y N -2.146 117.972 120.300 -0.303 0.000 2.723 154 Y HA 0.205 4.755 4.550 -0.000 0.000 0.272 154 Y C 0.000 175.424 175.900 -0.794 0.000 1.142 154 Y CA -0.378 57.310 58.100 -0.687 0.000 1.217 154 Y CB 0.349 38.103 38.460 -1.178 0.000 1.391 154 Y HN -0.208 nan 8.280 nan 0.000 0.479 155 Y N 0.469 120.894 120.300 0.209 0.000 2.462 155 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 155 Y C -0.108 175.941 175.900 0.250 0.000 0.976 155 Y CA -1.790 56.407 58.100 0.161 0.000 1.044 155 Y CB 1.728 40.226 38.460 0.064 0.000 1.230 155 Y HN -0.238 nan 8.280 nan 0.000 0.455 156 R N 2.046 122.731 120.500 0.309 0.000 2.854 156 R HA 0.843 5.183 4.340 -0.000 0.000 0.271 156 R C -1.964 174.461 176.300 0.208 0.000 0.994 156 R CA -0.747 55.522 56.100 0.283 0.000 0.945 156 R CB 1.674 32.062 30.300 0.146 0.000 1.194 156 R HN 0.809 nan 8.270 nan 0.000 0.476 157 L N 1.933 123.284 121.223 0.214 0.000 2.388 157 L HA 0.570 4.909 4.340 -0.000 0.000 0.264 157 L C -1.058 175.877 176.870 0.108 0.000 0.998 157 L CA -1.016 53.902 54.840 0.129 0.000 0.817 157 L CB 2.208 44.333 42.059 0.109 0.000 1.338 157 L HN 0.433 nan 8.230 nan 0.000 0.414 158 K N 0.944 121.390 120.400 0.075 0.000 2.613 158 K HA 0.537 4.857 4.320 -0.000 0.000 0.248 158 K C 0.230 176.862 176.600 0.054 0.000 0.959 158 K CA 0.183 56.506 56.287 0.060 0.000 0.855 158 K CB 1.455 33.985 32.500 0.050 0.000 1.143 158 K HN 0.672 nan 8.250 nan 0.000 0.437 159 G N 2.464 111.294 108.800 0.049 0.000 2.321 159 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 159 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 159 G C 0.122 175.053 174.900 0.051 0.000 1.018 159 G CA 0.487 45.615 45.100 0.046 0.000 0.855 159 G HN 0.829 nan 8.290 nan 0.000 0.507 160 A N -0.509 122.338 122.820 0.045 0.000 2.327 160 A HA 0.841 5.161 4.320 -0.000 0.000 0.283 160 A C 0.478 178.066 177.584 0.008 0.000 1.127 160 A CA 0.528 52.592 52.037 0.044 0.000 0.810 160 A CB 1.081 20.102 19.000 0.035 0.000 1.066 160 A HN 1.032 nan 8.150 nan 0.000 0.492 161 S N 0.885 116.589 115.700 0.007 0.000 2.541 161 S HA 0.579 5.048 4.470 -0.000 0.000 0.280 161 S C -0.764 173.784 174.600 -0.086 0.000 1.112 161 S CA -0.346 57.769 58.200 -0.142 0.000 0.925 161 S CB 1.285 64.229 63.200 -0.427 0.000 1.067 161 S HN 0.562 nan 8.310 nan 0.000 0.479 162 I N 2.988 123.500 120.570 -0.096 0.000 2.330 162 I HA 0.277 4.446 4.170 -0.000 0.000 0.289 162 I C -0.095 175.988 176.117 -0.058 0.000 1.001 162 I CA -0.420 60.903 61.300 0.038 0.000 1.193 162 I CB 0.961 39.059 38.000 0.164 0.000 1.345 162 I HN 0.755 nan 8.210 nan 0.000 0.461 163 Y N 2.834 123.176 120.300 0.070 0.000 2.206 163 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 163 Y C 0.765 176.693 175.900 0.047 0.000 1.123 163 Y CA 0.801 58.932 58.100 0.052 0.000 1.142 163 Y CB 0.244 38.728 38.460 0.039 0.000 1.006 163 Y HN 0.443 nan 8.280 nan 0.000 0.518 164 D N 1.462 121.981 120.400 0.198 0.000 2.485 164 D HA 0.265 4.905 4.640 -0.000 0.000 0.221 164 D C -0.710 175.637 176.300 0.078 0.000 1.112 164 D CA 0.110 54.177 54.000 0.111 0.000 0.911 164 D CB 1.170 42.023 40.800 0.087 0.000 1.019 164 D HN -0.039 nan 8.370 nan 0.000 0.516 165 V N 0.094 120.036 119.914 0.047 0.000 2.581 165 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 165 V C -2.553 173.517 176.094 -0.040 0.000 1.041 165 V CA -2.140 60.162 62.300 0.003 0.000 0.907 165 V CB 1.717 33.554 31.823 0.024 0.000 0.994 165 V HN 0.133 nan 8.190 nan 0.000 0.442 166 P HA 0.245 nan 4.420 nan 0.000 0.279 166 P C -0.717 176.545 177.300 -0.064 0.000 1.239 166 P CA 0.022 63.075 63.100 -0.079 0.000 0.789 166 P CB 0.690 32.329 31.700 -0.101 0.000 0.933 167 D N 1.639 122.017 120.400 -0.037 0.000 2.487 167 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 167 D C 1.478 177.761 176.300 -0.028 0.000 1.154 167 D CA 1.776 55.762 54.000 -0.023 0.000 0.876 167 D CB -0.267 40.528 40.800 -0.010 0.000 1.161 167 D HN 0.697 nan 8.370 nan 0.000 0.478 168 G N 2.102 110.886 108.800 -0.026 0.000 2.213 168 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.236 168 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.236 168 G C 0.969 175.836 174.900 -0.055 0.000 0.991 168 G CA 0.372 45.456 45.100 -0.025 0.000 0.629 168 G HN 1.642 nan 8.290 nan 0.000 0.517 169 G N -1.851 106.887 108.800 -0.104 0.000 2.645 169 G HA2 0.146 4.106 3.960 -0.000 0.000 0.239 169 G HA3 0.146 4.106 3.960 -0.000 0.000 0.239 169 G C -0.159 174.572 174.900 -0.282 0.000 1.331 169 G CA 0.353 45.325 45.100 -0.212 0.000 0.890 169 G HN 1.625 nan 8.290 nan 0.000 0.572 170 V N 2.015 121.656 119.914 -0.455 0.000 2.380 170 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 170 V C -2.055 173.938 176.094 -0.167 0.000 1.015 170 V CA -0.987 61.053 62.300 -0.433 0.000 0.834 170 V CB 1.806 33.000 31.823 -1.047 0.000 1.009 170 V HN 0.663 nan 8.190 nan 0.000 0.428 171 P HA 0.223 nan 4.420 nan 0.000 0.271 171 P C -0.652 176.848 177.300 0.333 0.000 1.216 171 P CA 0.014 63.236 63.100 0.203 0.000 0.771 171 P CB 0.872 32.764 31.700 0.320 0.000 0.864 172 V N 5.055 125.147 119.914 0.296 0.000 2.384 172 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 172 V C -0.524 175.762 176.094 0.320 0.000 1.020 172 V CA -0.462 62.034 62.300 0.327 0.000 0.850 172 V CB 0.387 32.367 31.823 0.261 0.000 0.987 172 V HN 0.453 nan 8.190 nan 0.000 0.436 173 Y N 4.741 125.123 120.300 0.137 0.000 2.341 173 Y HA 0.571 5.121 4.550 -0.000 0.000 0.337 173 Y C 0.113 176.090 175.900 0.128 0.000 1.014 173 Y CA -1.140 57.003 58.100 0.071 0.000 1.111 173 Y CB 1.820 40.251 38.460 -0.048 0.000 1.194 173 Y HN 0.380 nan 8.280 nan 0.000 0.462 174 I N 3.257 123.974 120.570 0.245 0.000 2.354 174 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 174 I C 0.298 176.570 176.117 0.257 0.000 0.989 174 I CA -1.021 60.430 61.300 0.251 0.000 1.188 174 I CB 0.924 39.076 38.000 0.253 0.000 1.342 174 I HN 0.625 nan 8.210 nan 0.000 0.457 175 A N 5.488 128.444 122.820 0.226 0.000 2.450 175 A HA 0.674 4.993 4.320 -0.000 0.000 0.255 175 A C 0.194 177.886 177.584 0.179 0.000 1.096 175 A CA -0.172 51.987 52.037 0.203 0.000 0.778 175 A CB 0.137 19.240 19.000 0.172 0.000 1.031 175 A HN 0.951 nan 8.150 nan 0.000 0.494 176 A N 1.797 124.730 122.820 0.188 0.000 2.427 176 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 176 A C 0.258 177.890 177.584 0.079 0.000 1.036 176 A CA 0.045 52.147 52.037 0.107 0.000 0.701 176 A CB 1.274 20.319 19.000 0.074 0.000 1.250 176 A HN 1.768 nan 8.150 nan 0.000 0.412 177 G N 0.747 109.549 108.800 0.004 0.000 4.100 177 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 177 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 177 G C 0.230 175.070 174.900 -0.100 0.000 1.040 177 G CA 0.436 45.514 45.100 -0.036 0.000 0.829 177 G HN 1.593 nan 8.290 nan 0.000 0.505 178 G N -0.251 108.487 108.800 -0.104 0.000 2.547 178 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 178 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 178 G C -2.304 172.538 174.900 -0.097 0.000 1.471 178 G CA -0.593 44.440 45.100 -0.113 0.000 0.798 178 G HN -0.165 nan 8.290 nan 0.000 0.504 179 P HA 0.010 nan 4.420 nan 0.000 0.223 179 P C 1.720 179.020 177.300 -0.001 0.000 1.151 179 P CA 1.480 64.544 63.100 -0.059 0.000 0.787 179 P CB 0.335 32.007 31.700 -0.047 0.000 0.788 180 A N -0.015 122.826 122.820 0.036 0.000 1.929 180 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 180 A C 2.354 180.050 177.584 0.188 0.000 1.176 180 A CA 1.370 53.497 52.037 0.149 0.000 0.628 180 A CB -1.394 17.737 19.000 0.218 0.000 0.816 180 A HN 0.055 nan 8.150 nan 0.000 0.444 181 V N -0.129 119.754 119.914 -0.051 0.000 2.453 181 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 181 V C 3.002 179.151 176.094 0.092 0.000 1.048 181 V CA 1.578 63.824 62.300 -0.090 0.000 1.049 181 V CB -1.199 30.441 31.823 -0.306 0.000 0.672 181 V HN 0.570 nan 8.190 nan 0.000 0.457 182 A N 0.216 123.018 122.820 -0.030 0.000 1.908 182 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 182 A C 2.326 179.863 177.584 -0.079 0.000 1.181 182 A CA 2.363 54.308 52.037 -0.153 0.000 0.627 182 A CB -0.514 18.309 19.000 -0.295 0.000 0.818 182 A HN 0.527 nan 8.150 nan 0.000 0.445 183 K N -1.678 118.729 120.400 0.012 0.000 2.032 183 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 183 K C 1.961 178.632 176.600 0.118 0.000 1.048 183 K CA 1.958 58.279 56.287 0.056 0.000 0.927 183 K CB -0.450 32.104 32.500 0.089 0.000 0.712 183 K HN 0.526 nan 8.250 nan 0.000 0.441 184 Y N 0.849 121.230 120.300 0.135 0.000 2.165 184 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 184 Y C 1.930 177.900 175.900 0.117 0.000 1.155 184 Y CA 1.530 59.735 58.100 0.175 0.000 1.164 184 Y CB -0.667 38.028 38.460 0.392 0.000 0.978 184 Y HN 0.173 nan 8.280 nan 0.000 0.513 185 A N 0.250 123.029 122.820 -0.069 0.000 1.908 185 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 185 A C 2.524 180.023 177.584 -0.141 0.000 1.181 185 A CA 1.822 53.779 52.037 -0.134 0.000 0.627 185 A CB -1.727 17.295 19.000 0.037 0.000 0.818 185 A HN 0.604 nan 8.150 nan 0.000 0.445 186 G N -0.048 108.697 108.800 -0.092 0.000 2.432 186 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 186 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 186 G C 1.675 176.526 174.900 -0.083 0.000 1.135 186 G CA 1.341 46.400 45.100 -0.067 0.000 0.767 186 G HN 0.707 nan 8.290 nan 0.000 0.550 187 R N 0.138 120.570 120.500 -0.112 0.000 2.100 187 R HA 0.438 4.778 4.340 -0.000 0.000 0.220 187 R C 2.010 178.229 176.300 -0.135 0.000 1.091 187 R CA 1.831 57.879 56.100 -0.088 0.000 0.986 187 R CB -0.346 29.941 30.300 -0.021 0.000 0.888 187 R HN 0.158 nan 8.270 nan 0.000 0.444 188 A N -0.310 122.329 122.820 -0.301 0.000 2.427 188 A HA 0.466 4.786 4.320 -0.000 0.000 0.225 188 A C 0.805 178.247 177.584 -0.236 0.000 1.257 188 A CA 0.056 51.917 52.037 -0.292 0.000 0.985 188 A CB 0.296 19.042 19.000 -0.422 0.000 1.136 188 A HN 0.432 nan 8.150 nan 0.000 0.538 189 G N -0.864 107.784 108.800 -0.253 0.000 2.511 189 G HA2 0.463 4.423 3.960 -0.000 0.000 0.316 189 G HA3 0.463 4.423 3.960 -0.000 0.000 0.316 189 G C -0.517 174.322 174.900 -0.102 0.000 1.210 189 G CA -0.125 44.900 45.100 -0.126 0.000 0.969 189 G HN 0.042 nan 8.290 nan 0.000 0.492 190 D N -0.547 119.781 120.400 -0.120 0.000 2.440 190 D HA 0.297 4.937 4.640 -0.000 0.000 0.216 190 D C 0.786 176.800 176.300 -0.477 0.000 1.150 190 D CA 0.422 54.312 54.000 -0.183 0.000 0.832 190 D CB 1.291 42.050 40.800 -0.070 0.000 0.992 190 D HN 0.642 nan 8.370 nan 0.000 0.502 191 G N 1.072 109.541 108.800 -0.551 0.000 2.442 191 G HA2 0.392 4.352 3.960 -0.000 0.000 0.296 191 G HA3 0.392 4.352 3.960 -0.000 0.000 0.296 191 G C -1.655 173.060 174.900 -0.308 0.000 1.564 191 G CA -1.031 43.534 45.100 -0.892 0.000 0.828 191 G HN 0.038 nan 8.290 nan 0.000 0.571 192 F N -0.035 119.756 119.950 -0.266 0.000 2.561 192 F HA 0.902 5.429 4.527 -0.000 0.000 0.321 192 F C -0.868 174.951 175.800 0.032 0.000 1.065 192 F CA -1.738 56.228 58.000 -0.056 0.000 0.934 192 F CB 1.732 40.721 39.000 -0.018 0.000 1.215 192 F HN 0.396 nan 8.300 nan 0.000 0.471 193 I N 4.056 124.734 120.570 0.180 0.000 2.410 193 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 193 I C -0.376 175.865 176.117 0.206 0.000 1.009 193 I CA -0.708 60.633 61.300 0.068 0.000 1.111 193 I CB 1.362 39.426 38.000 0.108 0.000 1.262 193 I HN 1.030 nan 8.210 nan 0.000 0.443 194 C N 2.392 121.784 119.300 0.155 0.000 2.803 194 C HA 0.968 5.428 4.460 -0.000 0.000 0.389 194 C C 0.533 175.578 174.990 0.092 0.000 1.433 194 C CA -0.502 58.650 59.018 0.224 0.000 1.714 194 C CB 1.381 29.385 27.740 0.440 0.000 2.106 194 C HN 0.820 nan 8.230 nan 0.000 0.480 195 T N -0.770 113.847 114.554 0.105 0.000 2.924 195 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 195 T C 0.008 174.735 174.700 0.045 0.000 1.045 195 T CA 0.180 62.275 62.100 -0.009 0.000 1.015 195 T CB 1.120 69.953 68.868 -0.059 0.000 1.103 195 T HN 1.620 nan 8.240 nan 0.000 0.496 196 S N 0.170 115.769 115.700 -0.168 0.000 2.589 196 S HA 0.504 4.974 4.470 -0.000 0.000 0.265 196 S C 1.514 176.165 174.600 0.086 0.000 1.342 196 S CA 0.114 58.209 58.200 -0.176 0.000 1.005 196 S CB -0.131 62.815 63.200 -0.423 0.000 0.909 196 S HN 2.463 nan 8.310 nan 0.000 0.555 197 G N -0.111 108.873 108.800 0.307 0.000 2.175 197 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.244 197 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.244 197 G C 0.739 175.769 174.900 0.217 0.000 0.982 197 G CA 0.784 46.014 45.100 0.217 0.000 0.641 197 G HN 1.337 nan 8.290 nan 0.000 0.527 198 K N 0.305 120.888 120.400 0.304 0.000 2.418 198 K HA 0.658 4.978 4.320 -0.000 0.000 0.195 198 K C 2.083 178.710 176.600 0.044 0.000 1.035 198 K CA 1.576 57.916 56.287 0.088 0.000 1.003 198 K CB -0.347 32.096 32.500 -0.095 0.000 0.793 198 K HN 2.509 nan 8.250 nan 0.000 0.494 199 G N 0.163 109.112 108.800 0.249 0.000 2.895 199 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 199 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 199 G C 0.332 175.162 174.900 -0.115 0.000 1.108 199 G CA 0.267 45.416 45.100 0.081 0.000 0.761 199 G HN 0.425 nan 8.290 nan 0.000 0.611 200 E N 0.641 120.542 120.200 -0.498 0.000 2.136 200 E HA -0.350 4.000 4.350 -0.000 0.000 0.208 200 E C 2.197 178.436 176.600 -0.602 0.000 1.035 200 E CA 2.738 58.440 56.400 -1.162 0.000 0.838 200 E CB -0.011 29.063 29.700 -1.043 0.000 0.748 200 E HN 0.837 nan 8.360 nan 0.000 0.459 201 E N 0.263 120.245 120.200 -0.363 0.000 2.274 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 201 E C 2.072 178.530 176.600 -0.237 0.000 0.996 201 E CA 0.854 57.103 56.400 -0.251 0.000 0.840 201 E CB -0.379 29.216 29.700 -0.175 0.000 0.772 201 E HN 0.366 nan 8.360 nan 0.000 0.491 202 L N -0.012 121.020 121.223 -0.318 0.000 1.989 202 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 202 L C 1.845 178.493 176.870 -0.370 0.000 1.071 202 L CA 1.851 56.448 54.840 -0.406 0.000 0.749 202 L CB -0.532 41.158 42.059 -0.615 0.000 0.890 202 L HN 0.180 nan 8.230 nan 0.000 0.431 203 Y N -0.670 119.580 120.300 -0.085 0.000 2.153 203 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 203 Y C 2.830 178.721 175.900 -0.017 0.000 1.127 203 Y CA 1.619 59.736 58.100 0.029 0.000 1.131 203 Y CB -1.535 37.046 38.460 0.201 0.000 0.995 203 Y HN 0.335 nan 8.280 nan 0.000 0.505 204 T N -2.257 112.311 114.554 0.022 0.000 2.904 204 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 204 T C 1.617 176.299 174.700 -0.029 0.000 1.059 204 T CA 1.608 63.704 62.100 -0.008 0.000 1.137 204 T CB -0.092 68.706 68.868 -0.117 0.000 0.879 204 T HN 0.399 nan 8.240 nan 0.000 0.467 205 E N -0.116 120.039 120.200 -0.074 0.000 2.372 205 E HA 0.216 4.566 4.350 -0.000 0.000 0.201 205 E C 1.971 178.529 176.600 -0.071 0.000 0.938 205 E CA -0.007 56.352 56.400 -0.069 0.000 0.944 205 E CB 0.479 30.127 29.700 -0.087 0.000 0.937 205 E HN 0.414 nan 8.360 nan 0.000 0.495 206 K N -0.144 120.200 120.400 -0.094 0.000 2.230 206 K HA 0.228 4.548 4.320 -0.000 0.000 0.219 206 K C 0.843 177.378 176.600 -0.107 0.000 1.033 206 K CA -0.091 56.136 56.287 -0.100 0.000 0.937 206 K CB 0.162 32.586 32.500 -0.128 0.000 1.018 206 K HN -0.064 nan 8.250 nan 0.000 0.463 210 A N 0.484 123.267 122.820 -0.060 0.000 1.908 210 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 210 A C 2.089 179.626 177.584 -0.078 0.000 1.181 210 A CA 2.224 54.224 52.037 -0.062 0.000 0.627 210 A CB -1.089 17.867 19.000 -0.073 0.000 0.818 210 A HN 0.070 nan 8.150 nan 0.000 0.445 211 V N 0.084 119.915 119.914 -0.137 0.000 2.407 211 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 211 V C 2.601 178.670 176.094 -0.041 0.000 1.055 211 V CA 2.233 64.460 62.300 -0.121 0.000 1.049 211 V CB -0.900 30.819 31.823 -0.173 0.000 0.662 211 V HN 0.527 nan 8.190 nan 0.000 0.455 212 R N -0.123 120.363 120.500 -0.024 0.000 2.081 212 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 212 R C 2.351 178.648 176.300 -0.004 0.000 1.131 212 R CA 1.597 57.695 56.100 -0.003 0.000 0.960 212 R CB -0.310 29.994 30.300 0.006 0.000 0.856 212 R HN 0.623 nan 8.270 nan 0.000 0.436 213 E N -0.191 120.004 120.200 -0.008 0.000 2.051 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 213 E C 2.140 178.742 176.600 0.003 0.000 0.991 213 E CA 1.205 57.605 56.400 -0.000 0.000 0.799 213 E CB -0.219 29.482 29.700 0.001 0.000 0.748 213 E HN 0.477 nan 8.360 nan 0.000 0.449 214 G N 1.262 110.062 108.800 -0.001 0.000 2.421 214 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 214 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 214 G C 1.700 176.595 174.900 -0.009 0.000 1.171 214 G CA 1.026 46.126 45.100 0.000 0.000 0.775 214 G HN 0.349 nan 8.290 nan 0.000 0.543 215 A N 1.124 123.936 122.820 -0.013 0.000 1.898 215 A HA 0.328 4.648 4.320 -0.000 0.000 0.216 215 A C 2.832 180.415 177.584 -0.002 0.000 1.181 215 A CA 2.149 54.179 52.037 -0.011 0.000 0.620 215 A CB -0.824 18.172 19.000 -0.007 0.000 0.819 215 A HN 0.797 nan 8.150 nan 0.000 0.442 216 A N 0.046 122.867 122.820 0.001 0.000 1.908 216 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 216 A C 2.483 180.070 177.584 0.006 0.000 1.181 216 A CA 2.235 54.275 52.037 0.005 0.000 0.627 216 A CB -1.048 17.955 19.000 0.006 0.000 0.818 216 A HN 1.127 nan 8.150 nan 0.000 0.445 217 A N -0.540 122.285 122.820 0.007 0.000 2.019 217 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 217 A C 2.253 179.843 177.584 0.010 0.000 1.164 217 A CA 1.776 53.819 52.037 0.011 0.000 0.644 217 A CB -0.686 18.324 19.000 0.017 0.000 0.805 217 A HN 1.105 nan 8.150 nan 0.000 0.449 218 A N -1.175 121.648 122.820 0.005 0.000 2.208 218 A HA 0.216 4.536 4.320 -0.000 0.000 0.209 218 A C 0.499 178.087 177.584 0.006 0.000 1.161 218 A CA 0.829 52.868 52.037 0.004 0.000 0.782 218 A CB -0.190 18.806 19.000 -0.006 0.000 0.816 218 A HN 0.472 nan 8.150 nan 0.000 0.477 219 D N -1.363 119.041 120.400 0.006 0.000 2.907 219 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 219 D C 0.177 176.481 176.300 0.006 0.000 1.141 219 D CA 1.296 55.300 54.000 0.007 0.000 0.779 219 D CB -1.079 39.726 40.800 0.009 0.000 1.095 219 D HN 0.721 nan 8.370 nan 0.000 0.430 220 R N 0.496 120.998 120.500 0.003 0.000 2.637 220 R HA 0.403 4.743 4.340 -0.000 0.000 0.291 220 R C -0.258 176.043 176.300 0.003 0.000 0.963 220 R CA -0.465 55.637 56.100 0.002 0.000 0.901 220 R CB 1.680 31.978 30.300 -0.003 0.000 1.160 220 R HN -0.012 nan 8.270 nan 0.000 0.457 221 S N 2.322 118.024 115.700 0.004 0.000 2.533 221 S HA -0.030 4.440 4.470 -0.000 0.000 0.282 221 S C 1.303 175.907 174.600 0.006 0.000 1.304 221 S CA -0.402 57.802 58.200 0.007 0.000 1.063 221 S CB 1.190 64.394 63.200 0.008 0.000 0.881 221 S HN 0.555 nan 8.310 nan 0.000 0.493 222 V N 4.393 124.314 119.914 0.011 0.000 2.688 222 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 222 V C 1.519 177.625 176.094 0.021 0.000 1.084 222 V CA 2.272 64.583 62.300 0.018 0.000 1.103 222 V CB -0.632 31.207 31.823 0.028 0.000 0.688 222 V HN 0.906 nan 8.190 nan 0.000 0.480 223 D N 0.381 120.791 120.400 0.017 0.000 2.310 223 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 223 D C 2.039 178.341 176.300 0.003 0.000 0.965 223 D CA 1.198 55.206 54.000 0.014 0.000 0.879 223 D CB -0.388 40.420 40.800 0.014 0.000 0.921 223 D HN 0.563 nan 8.370 nan 0.000 0.510 224 G N 0.003 108.802 108.800 -0.003 0.000 2.598 224 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 224 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 224 G C 0.686 175.561 174.900 -0.040 0.000 1.131 224 G CA -0.005 45.086 45.100 -0.015 0.000 0.785 224 G HN 0.159 nan 8.290 nan 0.000 0.539 225 I N 1.492 122.040 120.570 -0.035 0.000 2.304 225 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 225 I C -0.792 175.272 176.117 -0.088 0.000 1.018 225 I CA -1.490 59.768 61.300 -0.071 0.000 1.260 225 I CB 1.126 39.127 38.000 0.002 0.000 1.390 225 I HN -0.135 nan 8.210 nan 0.000 0.475 226 D N 6.914 127.182 120.400 -0.220 0.000 2.350 226 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 226 D C -0.132 176.008 176.300 -0.265 0.000 1.119 226 D CA 0.227 54.115 54.000 -0.187 0.000 0.886 226 D CB 1.095 41.789 40.800 -0.177 0.000 1.195 226 D HN 0.417 nan 8.370 nan 0.000 0.437 230 E N 7.807 127.865 120.200 -0.237 0.000 2.070 230 E HA 0.310 4.660 4.350 -0.000 0.000 0.282 230 E C -0.627 175.775 176.600 -0.330 0.000 1.104 230 E CA -0.517 55.731 56.400 -0.253 0.000 0.876 230 E CB 0.905 30.503 29.700 -0.170 0.000 1.055 230 E HN 0.301 nan 8.360 nan 0.000 0.401 231 I N 4.443 124.764 120.570 -0.415 0.000 2.308 231 I HA 0.043 4.213 4.170 -0.000 0.000 0.293 231 I C 0.332 176.332 176.117 -0.194 0.000 1.078 231 I CA -0.477 60.586 61.300 -0.396 0.000 1.292 231 I CB 0.151 37.834 38.000 -0.528 0.000 1.423 231 I HN 0.158 nan 8.210 nan 0.000 0.493 232 K N 7.645 127.871 120.400 -0.290 0.000 2.228 232 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 232 K C -0.336 176.282 176.600 0.030 0.000 1.088 232 K CA -0.044 55.977 56.287 -0.443 0.000 0.941 232 K CB 0.880 32.714 32.500 -1.110 0.000 1.158 232 K HN 0.579 nan 8.250 nan 0.000 0.438 233 I N 0.683 121.429 120.570 0.294 0.000 2.466 233 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 233 I C -0.714 175.582 176.117 0.299 0.000 1.026 233 I CA -0.284 61.233 61.300 0.362 0.000 1.078 233 I CB 1.650 39.898 38.000 0.414 0.000 1.249 233 I HN 0.281 nan 8.210 nan 0.000 0.429 234 S N 7.091 122.961 115.700 0.283 0.000 2.505 234 S HA 0.338 4.808 4.470 -0.000 0.000 0.280 234 S C -1.162 173.556 174.600 0.197 0.000 1.197 234 S CA -0.335 57.925 58.200 0.100 0.000 1.138 234 S CB -0.017 63.137 63.200 -0.077 0.000 1.010 234 S HN 0.515 nan 8.310 nan 0.000 0.480 235 Y N 3.532 123.922 120.300 0.150 0.000 2.335 235 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 235 Y C -0.395 175.595 175.900 0.150 0.000 0.987 235 Y CA -0.537 57.670 58.100 0.177 0.000 1.140 235 Y CB 1.086 39.703 38.460 0.262 0.000 1.173 235 Y HN 0.643 nan 8.280 nan 0.000 0.486 236 D N 6.678 126.780 120.400 -0.497 0.000 2.836 236 D HA 0.301 4.941 4.640 -0.000 0.000 0.215 236 D C -2.349 173.698 176.300 -0.421 0.000 1.255 236 D CA -1.671 52.101 54.000 -0.380 0.000 0.822 236 D CB 2.365 43.087 40.800 -0.129 0.000 1.656 236 D HN 0.210 nan 8.370 nan 0.000 0.511 237 P HA -0.063 nan 4.420 nan 0.000 0.219 237 P C -0.233 176.997 177.300 -0.118 0.000 1.146 237 P CA 0.792 63.774 63.100 -0.196 0.000 0.808 237 P CB 0.128 31.762 31.700 -0.109 0.000 0.779 238 D N -0.184 120.157 120.400 -0.099 0.000 2.365 238 D HA 0.061 4.701 4.640 -0.000 0.000 0.237 238 D C -1.365 174.898 176.300 -0.062 0.000 1.190 238 D CA -2.584 51.379 54.000 -0.062 0.000 0.867 238 D CB 0.748 41.524 40.800 -0.041 0.000 1.050 238 D HN 0.023 nan 8.370 nan 0.000 0.491 239 P HA -0.172 nan 4.420 nan 0.000 0.216 239 P C 1.165 178.452 177.300 -0.021 0.000 1.150 239 P CA 0.919 63.999 63.100 -0.033 0.000 0.837 239 P CB 0.409 32.099 31.700 -0.017 0.000 0.786 240 E N -0.415 119.774 120.200 -0.019 0.000 2.077 240 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 240 E C 1.986 178.575 176.600 -0.019 0.000 0.989 240 E CA 0.729 57.121 56.400 -0.014 0.000 0.800 240 E CB -0.489 29.205 29.700 -0.011 0.000 0.746 240 E HN -0.001 nan 8.360 nan 0.000 0.452 241 L N 1.049 122.258 121.223 -0.024 0.000 2.093 241 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 241 L C 1.134 177.983 176.870 -0.035 0.000 1.085 241 L CA 1.434 56.260 54.840 -0.024 0.000 0.755 241 L CB -0.820 41.227 42.059 -0.021 0.000 0.904 241 L HN 0.162 nan 8.230 nan 0.000 0.435 245 N N 1.190 119.850 118.700 -0.066 0.000 2.430 245 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 245 N C 1.513 176.924 175.510 -0.166 0.000 1.032 245 N CA 1.792 54.794 53.050 -0.080 0.000 0.893 245 N CB -0.321 38.120 38.487 -0.076 0.000 0.957 245 N HN 0.567 nan 8.380 nan 0.000 0.442 246 T N -2.333 112.054 114.554 -0.277 0.000 3.085 246 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 246 T C 1.854 176.485 174.700 -0.116 0.000 1.127 246 T CA 0.379 62.208 62.100 -0.452 0.000 1.103 246 T CB 0.107 68.605 68.868 -0.618 0.000 0.921 246 T HN -0.032 nan 8.240 nan 0.000 0.510 247 R N 1.014 121.489 120.500 -0.041 0.000 2.103 247 R HA -0.057 4.282 4.340 -0.000 0.000 0.242 247 R C 1.819 178.115 176.300 -0.006 0.000 1.142 247 R CA 1.495 57.591 56.100 -0.007 0.000 0.960 247 R CB -1.615 28.681 30.300 -0.006 0.000 0.858 247 R HN 0.460 nan 8.270 nan 0.000 0.439 248 F N -0.841 119.044 119.950 -0.108 0.000 2.184 248 F HA -0.188 4.338 4.527 -0.000 0.000 0.301 248 F C 0.774 176.344 175.800 -0.383 0.000 1.076 248 F CA 1.837 59.685 58.000 -0.253 0.000 1.295 248 F CB -0.145 38.669 39.000 -0.310 0.000 1.026 248 F HN 0.118 nan 8.300 nan 0.000 0.494 249 W N -0.574 120.737 121.300 0.018 0.000 3.223 249 W HA 0.444 5.103 4.660 -0.000 0.000 0.389 249 W C 1.909 178.421 176.519 -0.010 0.000 1.118 249 W CA 0.304 57.672 57.345 0.040 0.000 1.902 249 W CB -0.769 28.869 29.460 0.296 0.000 1.094 249 W HN 0.037 nan 8.180 nan 0.000 0.666 250 A N 1.530 124.376 122.820 0.043 0.000 1.940 250 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 250 A C -0.208 177.351 177.584 -0.041 0.000 1.190 250 A CA 1.920 53.962 52.037 0.008 0.000 0.647 250 A CB -1.726 17.242 19.000 -0.053 0.000 0.821 250 A HN 0.124 nan 8.150 nan 0.000 0.457 251 P HA -0.135 nan 4.420 nan 0.000 0.217 251 P C 1.123 178.263 177.300 -0.266 0.000 1.148 251 P CA 0.744 63.740 63.100 -0.174 0.000 0.828 251 P CB -0.083 31.512 31.700 -0.175 0.000 0.783 252 L N -1.202 119.861 121.223 -0.267 0.000 2.353 252 L HA -0.075 4.265 4.340 -0.000 0.000 0.220 252 L C 1.916 178.697 176.870 -0.148 0.000 1.133 252 L CA 1.734 56.407 54.840 -0.277 0.000 0.798 252 L CB -1.532 40.441 42.059 -0.144 0.000 0.922 252 L HN -0.091 nan 8.230 nan 0.000 0.445 253 S N -1.143 114.520 115.700 -0.062 0.000 2.593 253 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 253 S C 0.932 175.499 174.600 -0.055 0.000 0.966 253 S CA -0.144 58.036 58.200 -0.033 0.000 0.914 253 S CB -0.062 63.155 63.200 0.029 0.000 0.776 253 S HN 0.178 nan 8.310 nan 0.000 0.523 254 L N 1.695 122.867 121.223 -0.084 0.000 2.479 254 L HA 0.257 4.597 4.340 -0.000 0.000 0.249 254 L C 1.289 178.107 176.870 -0.088 0.000 1.178 254 L CA -0.714 54.083 54.840 -0.072 0.000 0.811 254 L CB 0.075 42.095 42.059 -0.066 0.000 1.187 254 L HN 0.155 nan 8.230 nan 0.000 0.480 255 T N -2.077 112.432 114.554 -0.075 0.000 2.802 255 T HA 0.174 4.524 4.350 -0.000 0.000 0.305 255 T C 1.060 175.673 174.700 -0.145 0.000 1.053 255 T CA -0.105 61.941 62.100 -0.090 0.000 1.058 255 T CB 1.038 69.867 68.868 -0.064 0.000 0.988 255 T HN 0.651 nan 8.240 nan 0.000 0.539 256 A N 0.519 123.231 122.820 -0.179 0.000 1.902 256 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 256 A C 2.260 179.618 177.584 -0.377 0.000 1.181 256 A CA 2.001 53.829 52.037 -0.348 0.000 0.623 256 A CB -1.304 17.552 19.000 -0.239 0.000 0.818 256 A HN 1.083 nan 8.150 nan 0.000 0.443 257 E N 0.133 120.249 120.200 -0.140 0.000 2.072 257 E HA -0.326 4.024 4.350 -0.000 0.000 0.218 257 E C 2.093 178.688 176.600 -0.008 0.000 1.051 257 E CA 2.516 58.901 56.400 -0.025 0.000 0.880 257 E CB -0.459 29.240 29.700 -0.003 0.000 0.783 257 E HN 0.717 nan 8.360 nan 0.000 0.473 258 Q N -0.183 119.599 119.800 -0.031 0.000 2.061 258 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 258 Q C 2.362 178.377 176.000 0.024 0.000 0.984 258 Q CA 1.921 57.723 55.803 -0.003 0.000 0.846 258 Q CB -0.160 28.570 28.738 -0.015 0.000 0.902 258 Q HN 0.238 nan 8.270 nan 0.000 0.421 259 K N -0.299 120.088 120.400 -0.021 0.000 2.097 259 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 259 K C 1.686 178.452 176.600 0.276 0.000 1.049 259 K CA 1.440 57.807 56.287 0.134 0.000 0.933 259 K CB -0.106 32.394 32.500 -0.001 0.000 0.717 259 K HN 0.474 nan 8.250 nan 0.000 0.442 260 H N -1.356 117.830 119.070 0.194 0.000 2.544 260 H HA 0.045 4.601 4.556 -0.000 0.000 0.269 260 H C 2.019 177.402 175.328 0.090 0.000 0.970 260 H CA 0.828 57.001 56.048 0.208 0.000 1.219 260 H CB 0.527 30.476 29.762 0.311 0.000 1.421 260 H HN 0.177 nan 8.280 nan 0.000 0.555 261 S N 0.133 115.913 115.700 0.134 0.000 2.554 261 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 261 S C 0.532 175.070 174.600 -0.104 0.000 1.050 261 S CA -0.463 57.733 58.200 -0.006 0.000 0.927 261 S CB 0.259 63.591 63.200 0.220 0.000 0.859 261 S HN 0.100 nan 8.310 nan 0.000 0.494 262 I N 3.927 124.471 120.570 -0.044 0.000 2.517 262 I HA 0.108 4.277 4.170 -0.000 0.000 0.285 262 I C 0.466 176.518 176.117 -0.108 0.000 1.106 262 I CA 0.033 61.304 61.300 -0.048 0.000 1.402 262 I CB 0.930 38.931 38.000 0.001 0.000 1.399 262 I HN 0.407 nan 8.210 nan 0.000 0.535 263 D N 3.268 123.597 120.400 -0.119 0.000 2.340 263 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 263 D C -0.092 176.157 176.300 -0.084 0.000 1.081 263 D CA -0.065 53.845 54.000 -0.149 0.000 0.842 263 D CB 0.191 40.896 40.800 -0.159 0.000 0.934 263 D HN 0.281 nan 8.370 nan 0.000 0.511 264 D N -0.288 120.079 120.400 -0.055 0.000 2.602 264 D HA 0.208 4.847 4.640 -0.000 0.000 0.245 264 D C -2.121 174.166 176.300 -0.023 0.000 1.325 264 D CA -2.011 51.969 54.000 -0.034 0.000 0.952 264 D CB 2.326 43.105 40.800 -0.036 0.000 1.317 264 D HN -0.264 nan 8.370 nan 0.000 0.577 265 P HA -0.015 nan 4.420 nan 0.000 0.218 265 P C 1.786 179.086 177.300 0.000 0.000 1.148 265 P CA 0.693 63.796 63.100 0.005 0.000 0.822 265 P CB 0.471 32.187 31.700 0.026 0.000 0.784 266 I N -0.588 119.961 120.570 -0.034 0.000 2.208 266 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 266 I C 1.771 177.855 176.117 -0.056 0.000 1.097 266 I CA 1.009 62.258 61.300 -0.084 0.000 1.363 266 I CB -0.601 37.295 38.000 -0.173 0.000 1.051 266 I HN 0.117 nan 8.210 nan 0.000 0.413 270 K N 1.130 121.506 120.400 -0.040 0.000 2.032 270 K HA -0.047 4.272 4.320 -0.000 0.000 0.209 270 K C 2.107 178.689 176.600 -0.031 0.000 1.048 270 K CA 1.457 57.723 56.287 -0.036 0.000 0.927 270 K CB -0.137 32.342 32.500 -0.035 0.000 0.712 270 K HN 0.221 nan 8.250 nan 0.000 0.441 271 A N 1.599 124.403 122.820 -0.027 0.000 1.865 271 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 271 A C 2.401 179.968 177.584 -0.028 0.000 1.191 271 A CA 2.152 54.174 52.037 -0.024 0.000 0.623 271 A CB -0.832 18.157 19.000 -0.018 0.000 0.826 271 A HN 0.370 nan 8.150 nan 0.000 0.444 272 A N -0.424 122.374 122.820 -0.037 0.000 1.902 272 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 272 A C 1.681 179.239 177.584 -0.044 0.000 1.181 272 A CA 1.883 53.893 52.037 -0.046 0.000 0.623 272 A CB -0.544 18.414 19.000 -0.069 0.000 0.818 272 A HN 0.442 nan 8.150 nan 0.000 0.443 273 D N -0.314 120.057 120.400 -0.048 0.000 2.363 273 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 273 D C 1.881 178.164 176.300 -0.029 0.000 0.994 273 D CA 0.923 54.898 54.000 -0.043 0.000 0.890 273 D CB -0.087 40.683 40.800 -0.051 0.000 0.906 273 D HN 0.435 nan 8.370 nan 0.000 0.530 274 A N 0.179 122.984 122.820 -0.025 0.000 2.066 274 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 274 A C 1.198 178.774 177.584 -0.013 0.000 1.157 274 A CA 0.183 52.210 52.037 -0.018 0.000 0.670 274 A CB -0.263 18.727 19.000 -0.017 0.000 0.804 274 A HN 0.176 nan 8.150 nan 0.000 0.453 275 L N 1.240 122.455 121.223 -0.013 0.000 2.410 275 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 275 L C -2.224 174.644 176.870 -0.003 0.000 1.152 275 L CA -1.819 53.018 54.840 -0.006 0.000 0.855 275 L CB 0.651 42.708 42.059 -0.004 0.000 1.129 275 L HN 0.096 nan 8.230 nan 0.000 0.463 276 P HA 0.072 nan 4.420 nan 0.000 0.274 276 P C 0.658 177.964 177.300 0.010 0.000 1.246 276 P CA -0.520 62.582 63.100 0.004 0.000 0.795 276 P CB 0.867 32.571 31.700 0.006 0.000 1.006 277 I N 1.690 122.265 120.570 0.009 0.000 2.286 277 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 277 I C 1.936 178.068 176.117 0.025 0.000 1.115 277 I CA 1.588 62.895 61.300 0.012 0.000 1.392 277 I CB -0.800 37.201 38.000 0.002 0.000 1.065 277 I HN 0.447 nan 8.210 nan 0.000 0.418 278 E N 0.153 120.368 120.200 0.025 0.000 2.153 278 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 278 E C 1.957 178.585 176.600 0.047 0.000 0.988 278 E CA 1.544 57.965 56.400 0.035 0.000 0.811 278 E CB -0.697 29.020 29.700 0.028 0.000 0.746 278 E HN 0.615 nan 8.360 nan 0.000 0.466 279 Q N 1.180 121.004 119.800 0.040 0.000 2.046 279 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 279 Q C 2.290 178.331 176.000 0.068 0.000 0.975 279 Q CA 1.642 57.471 55.803 0.043 0.000 0.836 279 Q CB -0.350 28.404 28.738 0.026 0.000 0.896 279 Q HN 0.456 nan 8.270 nan 0.000 0.428 280 I N 0.351 120.968 120.570 0.077 0.000 2.226 280 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 280 I C 2.234 178.489 176.117 0.230 0.000 1.100 280 I CA 1.163 62.542 61.300 0.132 0.000 1.374 280 I CB -0.575 37.481 38.000 0.094 0.000 1.057 280 I HN 0.261 nan 8.210 nan 0.000 0.413 281 A N 0.601 123.518 122.820 0.161 0.000 2.019 281 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 281 A C 2.264 179.993 177.584 0.242 0.000 1.164 281 A CA 1.517 53.673 52.037 0.199 0.000 0.644 281 A CB -0.526 18.534 19.000 0.100 0.000 0.805 281 A HN 0.349 nan 8.150 nan 0.000 0.449 282 K N -0.790 119.706 120.400 0.161 0.000 2.160 282 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 282 K C 2.187 178.848 176.600 0.103 0.000 1.047 282 K CA 1.284 57.641 56.287 0.117 0.000 0.930 282 K CB -0.142 32.402 32.500 0.074 0.000 0.720 282 K HN 0.324 nan 8.250 nan 0.000 0.450 283 R N -0.163 120.407 120.500 0.117 0.000 2.236 283 R HA -0.053 4.287 4.340 -0.000 0.000 0.208 283 R C -0.437 175.675 176.300 -0.312 0.000 1.036 283 R CA 0.570 56.610 56.100 -0.100 0.000 1.001 283 R CB 0.250 30.451 30.300 -0.165 0.000 0.896 283 R HN 0.080 nan 8.270 nan 0.000 0.464 284 W N 0.112 121.413 121.300 0.002 0.000 2.606 284 W HA 0.423 5.083 4.660 -0.000 0.000 0.332 284 W C -0.241 176.304 176.519 0.043 0.000 1.052 284 W CA -0.733 56.609 57.345 -0.005 0.000 1.223 284 W CB 0.757 30.201 29.460 -0.026 0.000 1.383 284 W HN -0.189 nan 8.180 nan 0.000 0.524 285 I N 3.871 124.593 120.570 0.254 0.000 2.483 285 I HA 0.041 4.210 4.170 -0.000 0.000 0.291 285 I C -0.265 176.014 176.117 0.270 0.000 1.112 285 I CA 0.017 61.461 61.300 0.239 0.000 1.350 285 I CB -0.372 37.767 38.000 0.232 0.000 1.419 285 I HN -0.025 nan 8.210 nan 0.000 0.523 286 V N 6.653 126.698 119.914 0.217 0.000 2.370 286 V HA 0.804 4.924 4.120 -0.000 0.000 0.283 286 V C 0.230 176.415 176.094 0.151 0.000 1.023 286 V CA -0.409 61.996 62.300 0.175 0.000 0.857 286 V CB 1.214 33.114 31.823 0.128 0.000 0.985 286 V HN 0.812 nan 8.190 nan 0.000 0.443 287 A N 3.374 126.289 122.820 0.158 0.000 2.574 287 A HA 0.756 5.076 4.320 -0.000 0.000 0.297 287 A C 0.085 177.689 177.584 0.033 0.000 1.062 287 A CA 0.130 52.272 52.037 0.175 0.000 0.686 287 A CB 2.054 21.254 19.000 0.333 0.000 1.285 287 A HN 1.079 nan 8.150 nan 0.000 0.403 288 S N -0.247 115.447 115.700 -0.010 0.000 2.733 288 S HA 0.357 4.827 4.470 -0.000 0.000 0.247 288 S C -0.332 174.226 174.600 -0.071 0.000 1.043 288 S CA 0.548 58.638 58.200 -0.184 0.000 1.066 288 S CB -0.204 62.930 63.200 -0.110 0.000 1.045 288 S HN 0.858 nan 8.310 nan 0.000 0.586 289 D N 0.915 121.402 120.400 0.145 0.000 2.646 289 D HA 0.551 5.190 4.640 -0.000 0.000 0.245 289 D C -2.286 174.209 176.300 0.325 0.000 1.099 289 D CA -2.068 52.049 54.000 0.194 0.000 0.849 289 D CB 2.175 43.035 40.800 0.099 0.000 1.448 289 D HN -0.198 nan 8.370 nan 0.000 0.489 290 P HA -0.090 nan 4.420 nan 0.000 0.218 290 P C 0.497 177.793 177.300 -0.006 0.000 1.148 290 P CA 0.903 64.030 63.100 0.045 0.000 0.822 290 P CB 0.257 31.951 31.700 -0.010 0.000 0.784 291 D N -0.209 120.209 120.400 0.030 0.000 2.103 291 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 291 D C 2.006 178.322 176.300 0.027 0.000 0.978 291 D CA 1.206 55.213 54.000 0.012 0.000 0.829 291 D CB -0.127 40.681 40.800 0.015 0.000 0.981 291 D HN 0.448 nan 8.370 nan 0.000 0.464 292 E N 1.722 121.960 120.200 0.063 0.000 2.077 292 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 292 E C 2.175 178.824 176.600 0.082 0.000 0.989 292 E CA 1.156 57.599 56.400 0.072 0.000 0.800 292 E CB -0.231 29.523 29.700 0.090 0.000 0.746 292 E HN 0.095 nan 8.360 nan 0.000 0.452 293 A N 1.707 124.592 122.820 0.109 0.000 1.849 293 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 293 A C 2.598 180.203 177.584 0.034 0.000 1.202 293 A CA 2.178 54.269 52.037 0.090 0.000 0.629 293 A CB -1.144 17.845 19.000 -0.018 0.000 0.834 293 A HN 0.215 nan 8.150 nan 0.000 0.447 294 V N 0.313 120.210 119.914 -0.028 0.000 2.515 294 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 294 V C 2.499 178.582 176.094 -0.020 0.000 1.058 294 V CA 2.221 64.496 62.300 -0.041 0.000 1.064 294 V CB -0.832 30.937 31.823 -0.090 0.000 0.675 294 V HN 0.795 nan 8.190 nan 0.000 0.461 295 E N 0.339 120.531 120.200 -0.013 0.000 2.051 295 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 295 E C 2.212 178.785 176.600 -0.045 0.000 0.991 295 E CA 1.200 57.583 56.400 -0.028 0.000 0.799 295 E CB 0.015 29.709 29.700 -0.010 0.000 0.748 295 E HN 0.375 nan 8.360 nan 0.000 0.449 296 K N 0.350 120.753 120.400 0.004 0.000 2.097 296 K HA -0.059 4.260 4.320 -0.000 0.000 0.205 296 K C 2.223 178.839 176.600 0.026 0.000 1.050 296 K CA 0.781 57.073 56.287 0.009 0.000 0.938 296 K CB -0.424 32.133 32.500 0.095 0.000 0.718 296 K HN 0.135 nan 8.250 nan 0.000 0.442 297 V N 0.697 120.676 119.914 0.108 0.000 2.307 297 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 297 V C 2.393 178.541 176.094 0.090 0.000 1.045 297 V CA 2.096 64.523 62.300 0.213 0.000 1.024 297 V CB -1.074 30.926 31.823 0.295 0.000 0.651 297 V HN 0.372 nan 8.190 nan 0.000 0.449 298 G N -0.881 107.903 108.800 -0.028 0.000 2.501 298 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 298 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 298 G C 1.419 176.128 174.900 -0.318 0.000 1.114 298 G CA 0.706 45.734 45.100 -0.119 0.000 0.757 298 G HN 0.581 nan 8.290 nan 0.000 0.559 299 Q N -0.689 118.787 119.800 -0.539 0.000 2.112 299 Q HA -0.191 4.148 4.340 -0.000 0.000 0.206 299 Q C 2.169 177.223 176.000 -1.576 0.000 0.987 299 Q CA 1.600 56.708 55.803 -1.158 0.000 0.858 299 Q CB -0.308 27.512 28.738 -1.530 0.000 0.905 299 Q HN 0.691 nan 8.270 nan 0.000 0.420 300 Y N -0.365 119.429 120.300 -0.844 0.000 2.242 300 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 300 Y C 2.327 178.037 175.900 -0.316 0.000 1.137 300 Y CA 0.660 58.411 58.100 -0.580 0.000 1.181 300 Y CB -0.391 37.836 38.460 -0.387 0.000 0.989 300 Y HN -0.095 nan 8.280 nan 0.000 0.527 301 V N -0.588 119.244 119.914 -0.136 0.000 2.343 301 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 301 V C 2.151 178.190 176.094 -0.092 0.000 1.051 301 V CA 2.438 64.694 62.300 -0.074 0.000 1.036 301 V CB -1.149 30.639 31.823 -0.057 0.000 0.654 301 V HN 0.445 nan 8.190 nan 0.000 0.451 302 T N -1.153 113.264 114.554 -0.227 0.000 2.788 302 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 302 T C 1.379 176.110 174.700 0.051 0.000 1.044 302 T CA 1.429 63.441 62.100 -0.147 0.000 1.139 302 T CB -0.343 68.381 68.868 -0.239 0.000 0.867 302 T HN 0.591 nan 8.240 nan 0.000 0.454 303 W N 0.959 122.247 121.300 -0.020 0.000 3.077 303 W HA 0.469 5.129 4.660 -0.000 0.000 0.245 303 W C 1.767 178.334 176.519 0.080 0.000 1.316 303 W CA 0.207 57.568 57.345 0.026 0.000 1.537 303 W CB -1.236 28.230 29.460 0.010 0.000 1.131 303 W HN 0.513 nan 8.180 nan 0.000 0.695 304 G N -0.960 107.978 108.800 0.230 0.000 2.205 304 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.180 304 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.180 304 G C -0.099 174.894 174.900 0.156 0.000 1.004 304 G CA -0.673 44.538 45.100 0.186 0.000 0.670 304 G HN -0.046 nan 8.290 nan 0.000 0.496 305 L N 2.229 123.533 121.223 0.136 0.000 2.371 305 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 305 L C 1.284 178.168 176.870 0.024 0.000 1.124 305 L CA 0.626 55.502 54.840 0.059 0.000 0.816 305 L CB 0.918 42.992 42.059 0.024 0.000 1.129 305 L HN 0.532 nan 8.230 nan 0.000 0.448 306 N N 1.397 120.100 118.700 0.004 0.000 2.193 306 N HA -0.045 4.695 4.740 -0.000 0.000 0.210 306 N C 0.076 175.599 175.510 0.022 0.000 1.215 306 N CA -0.107 52.948 53.050 0.009 0.000 0.901 306 N CB 0.565 39.055 38.487 0.004 0.000 1.060 306 N HN 0.736 nan 8.380 nan 0.000 0.508 307 H N 0.549 119.570 119.070 -0.083 0.000 2.792 307 H HA 0.388 4.943 4.556 -0.000 0.000 0.298 307 H C -1.297 173.952 175.328 -0.131 0.000 1.042 307 H CA -0.705 55.298 56.048 -0.075 0.000 1.300 307 H CB 0.739 30.461 29.762 -0.067 0.000 1.431 307 H HN -0.095 nan 8.280 nan 0.000 0.496 308 L N 6.319 127.606 121.223 0.106 0.000 2.264 308 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 308 L C -0.717 175.992 176.870 -0.269 0.000 1.039 308 L CA -0.492 54.229 54.840 -0.199 0.000 0.829 308 L CB 1.212 43.144 42.059 -0.212 0.000 1.211 308 L HN 0.416 nan 8.230 nan 0.000 0.427 309 V N 4.652 124.353 119.914 -0.355 0.000 2.370 309 V HA 0.406 4.526 4.120 -0.000 0.000 0.283 309 V C -0.186 175.715 176.094 -0.322 0.000 1.023 309 V CA -0.571 61.603 62.300 -0.210 0.000 0.857 309 V CB 0.988 32.715 31.823 -0.161 0.000 0.985 309 V HN 0.340 nan 8.190 nan 0.000 0.443 310 F N 3.433 123.398 119.950 0.025 0.000 2.410 310 F HA 0.413 4.940 4.527 -0.000 0.000 0.349 310 F C 0.503 176.303 175.800 -0.000 0.000 1.117 310 F CA -0.283 57.759 58.000 0.071 0.000 1.104 310 F CB 0.745 39.879 39.000 0.223 0.000 1.122 310 F HN 0.524 nan 8.300 nan 0.000 0.483 311 H N 2.791 121.836 119.070 -0.042 0.000 2.595 311 H HA 0.706 5.262 4.556 -0.000 0.000 0.313 311 H C -1.095 174.151 175.328 -0.137 0.000 1.023 311 H CA -0.942 54.999 56.048 -0.178 0.000 1.218 311 H CB 0.793 30.401 29.762 -0.256 0.000 1.403 311 H HN 0.805 nan 8.280 nan 0.000 0.477 312 A N 6.350 129.028 122.820 -0.237 0.000 2.292 312 A HA 0.299 4.619 4.320 -0.000 0.000 0.319 312 A C -1.972 175.464 177.584 -0.248 0.000 1.206 312 A CA -1.594 50.144 52.037 -0.499 0.000 0.835 312 A CB 0.890 19.125 19.000 -1.274 0.000 1.164 312 A HN 0.718 nan 8.150 nan 0.000 0.505 313 P HA 0.043 nan 4.420 nan 0.000 0.230 313 P C 0.918 178.260 177.300 0.071 0.000 1.168 313 P CA 0.760 63.650 63.100 -0.349 0.000 0.793 313 P CB 0.171 31.238 31.700 -1.056 0.000 0.851 314 G N -0.433 108.370 108.800 0.005 0.000 2.606 314 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.252 314 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.252 314 G C 0.460 175.475 174.900 0.192 0.000 1.206 314 G CA -0.042 45.111 45.100 0.089 0.000 0.861 314 G HN 0.120 nan 8.290 nan 0.000 0.561 315 H N -0.589 118.541 119.070 0.099 0.000 2.423 315 H HA -0.045 4.511 4.556 -0.000 0.000 0.297 315 H C 0.689 176.169 175.328 0.254 0.000 1.075 315 H CA 1.272 57.430 56.048 0.184 0.000 1.342 315 H CB 0.378 30.178 29.762 0.062 0.000 1.395 315 H HN 0.385 nan 8.280 nan 0.000 0.530 316 D N 0.398 120.934 120.400 0.227 0.000 2.508 316 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 316 D C 0.650 177.023 176.300 0.123 0.000 1.171 316 D CA -0.012 54.078 54.000 0.150 0.000 1.006 316 D CB 0.229 41.107 40.800 0.131 0.000 1.073 316 D HN 0.364 nan 8.370 nan 0.000 0.513 317 Q N 1.916 121.747 119.800 0.051 0.000 2.172 317 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 317 Q C 1.770 177.801 176.000 0.052 0.000 0.964 317 Q CA 0.775 56.632 55.803 0.090 0.000 0.855 317 Q CB 0.113 28.812 28.738 -0.065 0.000 0.918 317 Q HN 0.489 nan 8.270 nan 0.000 0.444 318 R N 0.295 120.766 120.500 -0.047 0.000 2.096 318 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 318 R C 2.370 178.607 176.300 -0.105 0.000 1.127 318 R CA 1.189 57.216 56.100 -0.121 0.000 0.968 318 R CB -0.156 30.097 30.300 -0.077 0.000 0.861 318 R HN 0.126 nan 8.270 nan 0.000 0.440 319 R N 0.103 120.604 120.500 0.003 0.000 2.073 319 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 319 R C 2.063 178.398 176.300 0.059 0.000 1.134 319 R CA 1.772 57.892 56.100 0.034 0.000 0.952 319 R CB -0.372 29.975 30.300 0.079 0.000 0.850 319 R HN 0.217 nan 8.270 nan 0.000 0.433 320 F N 1.237 121.191 119.950 0.007 0.000 2.134 320 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 320 F C 1.715 177.520 175.800 0.008 0.000 1.097 320 F CA 1.335 59.374 58.000 0.065 0.000 1.264 320 F CB -0.243 38.827 39.000 0.116 0.000 1.001 320 F HN -0.006 nan 8.300 nan 0.000 0.479 321 L N 0.120 121.086 121.223 -0.428 0.000 2.046 321 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 321 L C 2.421 178.958 176.870 -0.556 0.000 1.077 321 L CA 1.803 56.244 54.840 -0.664 0.000 0.747 321 L CB -0.817 40.765 42.059 -0.796 0.000 0.896 321 L HN 0.216 nan 8.230 nan 0.000 0.432 322 E N 0.171 120.107 120.200 -0.439 0.000 2.031 322 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 322 E C 2.349 178.897 176.600 -0.086 0.000 0.994 322 E CA 1.103 57.406 56.400 -0.162 0.000 0.800 322 E CB -0.123 29.539 29.700 -0.063 0.000 0.752 322 E HN 0.399 nan 8.360 nan 0.000 0.447 323 L N 0.056 121.230 121.223 -0.082 0.000 2.017 323 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 323 L C 2.409 179.193 176.870 -0.145 0.000 1.073 323 L CA 1.049 55.886 54.840 -0.006 0.000 0.745 323 L CB -0.418 41.756 42.059 0.191 0.000 0.894 323 L HN 0.147 nan 8.230 nan 0.000 0.432 324 F N 0.648 120.307 119.950 -0.484 0.000 2.043 324 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 324 F C 2.842 178.424 175.800 -0.363 0.000 1.121 324 F CA 2.190 59.835 58.000 -0.591 0.000 1.199 324 F CB -0.263 38.166 39.000 -0.951 0.000 0.968 324 F HN 0.064 nan 8.300 nan 0.000 0.478 325 Q N -0.132 119.639 119.800 -0.049 0.000 2.084 325 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 325 Q C 2.341 178.277 176.000 -0.108 0.000 0.978 325 Q CA 2.315 58.109 55.803 -0.015 0.000 0.844 325 Q CB -0.205 28.600 28.738 0.111 0.000 0.898 325 Q HN 0.585 nan 8.270 nan 0.000 0.426 326 S N -0.252 115.391 115.700 -0.095 0.000 2.362 326 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 326 S C 1.295 175.817 174.600 -0.130 0.000 1.032 326 S CA 1.134 59.283 58.200 -0.085 0.000 0.973 326 S CB -0.141 63.036 63.200 -0.038 0.000 0.849 326 S HN 0.319 nan 8.310 nan 0.000 0.465 327 D N 0.972 121.271 120.400 -0.169 0.000 2.201 327 D HA 0.209 4.849 4.640 -0.000 0.000 0.209 327 D C 1.703 177.805 176.300 -0.329 0.000 0.961 327 D CA 0.593 54.480 54.000 -0.188 0.000 0.861 327 D CB -0.144 40.588 40.800 -0.112 0.000 0.997 327 D HN 0.281 nan 8.370 nan 0.000 0.486 328 L N 0.495 121.390 121.223 -0.545 0.000 2.349 328 L HA 0.322 4.662 4.340 -0.000 0.000 0.200 328 L C 2.271 178.707 176.870 -0.724 0.000 1.064 328 L CA 0.609 55.014 54.840 -0.726 0.000 0.821 328 L CB -1.260 40.152 42.059 -1.079 0.000 1.027 328 L HN -0.099 nan 8.230 nan 0.000 0.476 329 A N 0.747 123.041 122.820 -0.878 0.000 1.892 329 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 329 A C -0.147 177.275 177.584 -0.269 0.000 1.188 329 A CA 2.138 53.837 52.037 -0.563 0.000 0.631 329 A CB -1.959 16.864 19.000 -0.295 0.000 0.822 329 A HN 0.331 nan 8.150 nan 0.000 0.447 330 P HA -0.096 nan 4.420 nan 0.000 0.218 330 P C 1.408 178.634 177.300 -0.123 0.000 1.149 330 P CA 1.205 64.224 63.100 -0.135 0.000 0.817 330 P CB -0.078 31.552 31.700 -0.116 0.000 0.785 331 R N -0.824 119.582 120.500 -0.156 0.000 2.073 331 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 331 R C 2.358 178.594 176.300 -0.106 0.000 1.120 331 R CA 0.943 56.969 56.100 -0.123 0.000 0.967 331 R CB -0.983 29.235 30.300 -0.138 0.000 0.862 331 R HN 0.186 nan 8.270 nan 0.000 0.436 332 L N 0.343 121.483 121.223 -0.139 0.000 2.056 332 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 332 L C 2.463 179.318 176.870 -0.025 0.000 1.078 332 L CA 1.097 55.894 54.840 -0.070 0.000 0.749 332 L CB -0.336 41.683 42.059 -0.066 0.000 0.901 332 L HN 0.115 nan 8.230 nan 0.000 0.433 333 R N -0.150 120.328 120.500 -0.037 0.000 2.105 333 R HA -0.018 4.322 4.340 -0.000 0.000 0.239 333 R C 0.364 176.652 176.300 -0.019 0.000 1.135 333 R CA 0.772 56.864 56.100 -0.014 0.000 0.967 333 R CB -0.295 29.994 30.300 -0.019 0.000 0.861 333 R HN 0.269 nan 8.270 nan 0.000 0.442 334 R N 0.000 120.480 120.500 -0.033 0.000 2.786 334 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 334 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 334 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535