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 3pce_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.294 121.864 120.570 0.002 0.000 2.416 2 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 2 I C 0.442 176.560 176.117 0.001 0.000 1.051 2 I CA -0.004 61.297 61.300 0.001 0.000 1.375 2 I CB 0.279 38.280 38.000 0.002 0.000 1.407 2 I HN 0.231 nan 8.210 nan 0.000 0.516 3 E N 5.812 126.013 120.200 0.001 0.000 2.187 3 E HA 0.441 4.790 4.350 -0.000 0.000 0.268 3 E C -0.575 176.026 176.600 0.001 0.000 0.896 3 E CA -0.881 55.519 56.400 0.001 0.000 0.766 3 E CB 2.691 32.391 29.700 0.000 0.000 1.142 3 E HN 0.200 nan 8.360 nan 0.000 0.408 4 L N 1.413 122.637 121.223 0.001 0.000 2.569 4 L HA 0.407 4.746 4.340 -0.000 0.000 0.247 4 L C 0.515 177.385 176.870 0.000 0.000 1.135 4 L CA -0.751 54.090 54.840 0.001 0.000 0.812 4 L CB 0.141 42.201 42.059 0.001 0.000 1.431 4 L HN 0.447 nan 8.230 nan 0.000 0.499 5 L N 2.076 123.299 121.223 0.000 0.000 2.426 5 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 5 L C -1.787 175.084 176.870 0.001 0.000 1.169 5 L CA -1.567 53.273 54.840 0.000 0.000 0.836 5 L CB 0.216 42.275 42.059 -0.000 0.000 1.112 5 L HN 0.479 nan 8.230 nan 0.000 0.465 6 P HA 0.111 nan 4.420 nan 0.000 0.275 6 P C -0.622 176.679 177.300 0.002 0.000 1.227 6 P CA -0.481 62.620 63.100 0.001 0.000 0.781 6 P CB 0.679 32.379 31.700 -0.000 0.000 0.906 7 E N 1.081 121.283 120.200 0.003 0.000 2.398 7 E HA 0.078 4.427 4.350 -0.000 0.000 0.263 7 E C -0.474 176.130 176.600 0.007 0.000 1.046 7 E CA -0.256 56.148 56.400 0.006 0.000 0.908 7 E CB 0.387 30.092 29.700 0.009 0.000 0.963 7 E HN 0.330 nan 8.360 nan 0.000 0.431 8 T N 5.975 120.535 114.554 0.010 0.000 2.853 8 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 8 T C -2.168 172.542 174.700 0.016 0.000 0.978 8 T CA -1.011 61.095 62.100 0.010 0.000 1.152 8 T CB 0.502 69.376 68.868 0.010 0.000 0.914 8 T HN 0.405 nan 8.240 nan 0.000 0.539 9 P HA 0.208 nan 4.420 nan 0.000 0.271 9 P C -0.104 177.211 177.300 0.026 0.000 1.216 9 P CA -0.422 62.686 63.100 0.014 0.000 0.776 9 P CB 0.563 32.267 31.700 0.006 0.000 0.881 10 S N 1.861 117.581 115.700 0.034 0.000 2.593 10 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 10 S C -0.411 174.214 174.600 0.041 0.000 1.334 10 S CA -0.301 57.934 58.200 0.059 0.000 1.015 10 S CB -0.059 63.187 63.200 0.077 0.000 0.912 10 S HN 0.342 nan 8.310 nan 0.000 0.541 11 Q N 1.089 120.922 119.800 0.054 0.000 2.416 11 Q HA 0.265 4.604 4.340 -0.000 0.000 0.281 11 Q C -0.567 175.468 176.000 0.058 0.000 1.067 11 Q CA -0.650 55.175 55.803 0.038 0.000 0.809 11 Q CB 1.467 30.218 28.738 0.021 0.000 1.418 11 Q HN 0.766 nan 8.270 nan 0.000 0.411 12 T N -0.039 114.539 114.554 0.039 0.000 2.932 12 T HA 0.195 4.544 4.350 -0.000 0.000 0.312 12 T C 1.219 175.944 174.700 0.042 0.000 1.071 12 T CA 0.750 62.878 62.100 0.048 0.000 1.128 12 T CB 0.531 69.409 68.868 0.016 0.000 0.984 12 T HN 0.624 nan 8.240 nan 0.000 0.549 13 A N 3.713 126.573 122.820 0.067 0.000 2.015 13 A HA 0.433 4.752 4.320 -0.000 0.000 0.219 13 A C 1.487 179.044 177.584 -0.046 0.000 1.163 13 A CA 1.140 53.174 52.037 -0.005 0.000 0.646 13 A CB -1.454 17.546 19.000 0.000 0.000 0.806 13 A HN 2.031 nan 8.150 nan 0.000 0.448 14 G N -1.744 107.034 108.800 -0.037 0.000 2.781 14 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.683 14 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.683 14 G C -1.381 173.422 174.900 -0.161 0.000 1.390 14 G CA -0.182 44.865 45.100 -0.089 0.000 0.850 14 G HN 0.209 nan 8.290 nan 0.000 0.557 15 P HA 0.031 nan 4.420 nan 0.000 0.229 15 P C 0.615 177.612 177.300 -0.505 0.000 1.160 15 P CA 1.334 64.156 63.100 -0.465 0.000 0.777 15 P CB -0.004 31.273 31.700 -0.705 0.000 0.814 16 Y N -1.384 118.928 120.300 0.019 0.000 2.571 16 Y HA 0.166 4.715 4.550 -0.001 0.000 0.275 16 Y C 2.203 178.080 175.900 -0.039 0.000 1.179 16 Y CA -0.840 57.282 58.100 0.035 0.000 1.242 16 Y CB -1.054 37.413 38.460 0.011 0.000 1.126 16 Y HN -0.236 nan 8.280 nan 0.000 0.524 17 V N 0.359 120.211 119.914 -0.104 0.000 2.370 17 V HA -0.388 3.732 4.120 -0.000 0.000 0.252 17 V C 1.860 177.769 176.094 -0.309 0.000 1.068 17 V CA 2.497 64.627 62.300 -0.283 0.000 1.061 17 V CB -0.237 31.334 31.823 -0.420 0.000 0.656 17 V HN 0.558 nan 8.190 nan 0.000 0.455 18 H N 0.440 119.526 119.070 0.026 0.000 2.387 18 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 18 H C 2.227 177.555 175.328 0.000 0.000 1.099 18 H CA 2.232 58.308 56.048 0.046 0.000 1.315 18 H CB -0.532 29.343 29.762 0.187 0.000 1.380 18 H HN 0.672 nan 8.280 nan 0.000 0.513 19 I N -0.923 119.731 120.570 0.139 0.000 2.423 19 I HA -0.107 4.062 4.170 -0.000 0.000 0.254 19 I C 2.209 178.317 176.117 -0.015 0.000 1.151 19 I CA 1.943 63.279 61.300 0.061 0.000 1.421 19 I CB -0.253 37.783 38.000 0.060 0.000 1.079 19 I HN 0.238 nan 8.210 nan 0.000 0.431 20 G N 1.207 109.965 108.800 -0.070 0.000 2.576 20 G HA2 0.210 4.169 3.960 -0.000 0.000 0.210 20 G HA3 0.210 4.169 3.960 -0.000 0.000 0.210 20 G C 1.400 176.214 174.900 -0.143 0.000 1.143 20 G CA 0.220 45.253 45.100 -0.112 0.000 0.819 20 G HN 0.435 nan 8.290 nan 0.000 0.534 21 L N -0.442 120.650 121.223 -0.218 0.000 2.966 21 L HA 0.524 4.863 4.340 -0.000 0.000 0.262 21 L C 0.939 177.809 176.870 -0.001 0.000 1.165 21 L CA 0.157 54.877 54.840 -0.200 0.000 0.978 21 L CB 1.059 42.751 42.059 -0.612 0.000 1.337 21 L HN 0.163 nan 8.230 nan 0.000 0.563 22 A N -0.240 122.582 122.820 0.004 0.000 3.415 22 A HA 0.396 4.715 4.320 -0.000 0.000 0.244 22 A C 0.741 178.273 177.584 -0.087 0.000 0.988 22 A CA -0.289 51.759 52.037 0.018 0.000 0.991 22 A CB 0.118 19.350 19.000 0.387 0.000 1.240 22 A HN 0.080 nan 8.150 nan 0.000 0.541 23 L N 0.300 121.449 121.223 -0.123 0.000 2.011 23 L HA -0.285 4.055 4.340 -0.000 0.000 0.225 23 L C 2.406 179.201 176.870 -0.125 0.000 1.084 23 L CA 2.707 57.488 54.840 -0.098 0.000 0.791 23 L CB -0.566 41.438 42.059 -0.091 0.000 0.898 23 L HN 0.762 nan 8.230 nan 0.000 0.440 24 E N -1.225 118.829 120.200 -0.244 0.000 2.065 24 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 24 E C 2.173 178.678 176.600 -0.159 0.000 1.016 24 E CA 1.475 57.740 56.400 -0.226 0.000 0.818 24 E CB -0.219 29.240 29.700 -0.401 0.000 0.749 24 E HN 0.530 nan 8.360 nan 0.000 0.453 25 A N 0.572 123.271 122.820 -0.202 0.000 1.972 25 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 25 A C 2.262 179.806 177.584 -0.067 0.000 1.169 25 A CA 1.631 53.551 52.037 -0.194 0.000 0.635 25 A CB -0.556 18.301 19.000 -0.238 0.000 0.810 25 A HN 0.373 nan 8.150 nan 0.000 0.446 26 A N -1.530 121.328 122.820 0.063 0.000 2.119 26 A HA 0.365 4.684 4.320 -0.000 0.000 0.217 26 A C 1.816 179.470 177.584 0.116 0.000 1.153 26 A CA 1.318 53.462 52.037 0.178 0.000 0.692 26 A CB -1.003 18.086 19.000 0.149 0.000 0.799 26 A HN 1.963 nan 8.150 nan 0.000 0.458 27 G N -0.555 108.275 108.800 0.049 0.000 2.212 27 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.255 27 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.255 27 G C -0.473 174.433 174.900 0.009 0.000 1.062 27 G CA 0.166 45.283 45.100 0.028 0.000 0.815 27 G HN 0.507 nan 8.290 nan 0.000 0.497 28 N N 0.411 119.107 118.700 -0.006 0.000 2.335 28 N HA 0.640 5.380 4.740 -0.000 0.000 0.304 28 N C -2.476 173.015 175.510 -0.031 0.000 1.135 28 N CA -1.636 51.406 53.050 -0.015 0.000 0.817 28 N CB 2.068 40.549 38.487 -0.010 0.000 1.294 28 N HN 0.103 nan 8.380 nan 0.000 0.497 29 P HA 0.045 nan 4.420 nan 0.000 0.268 29 P C 0.069 177.347 177.300 -0.037 0.000 1.204 29 P CA -0.041 63.042 63.100 -0.030 0.000 0.768 29 P CB 0.256 31.944 31.700 -0.020 0.000 0.842 30 T N 1.410 115.938 114.554 -0.043 0.000 2.862 30 T HA 0.482 4.832 4.350 -0.000 0.000 0.276 30 T C 0.492 175.178 174.700 -0.023 0.000 0.974 30 T CA -0.686 61.388 62.100 -0.045 0.000 0.966 30 T CB 0.988 69.816 68.868 -0.067 0.000 1.072 30 T HN 0.306 nan 8.240 nan 0.000 0.538 31 R N -0.019 120.472 120.500 -0.015 0.000 2.608 31 R HA 0.381 4.721 4.340 -0.000 0.000 0.255 31 R C 1.004 177.311 176.300 0.011 0.000 1.086 31 R CA -0.861 55.239 56.100 -0.001 0.000 1.125 31 R CB 0.317 30.618 30.300 0.003 0.000 1.193 31 R HN 0.616 nan 8.270 nan 0.000 0.553 32 D N 0.885 121.296 120.400 0.018 0.000 2.116 32 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 32 D C -0.071 176.255 176.300 0.043 0.000 0.998 32 D CA 1.749 55.764 54.000 0.026 0.000 0.836 32 D CB 0.234 41.050 40.800 0.026 0.000 0.951 32 D HN 0.343 nan 8.370 nan 0.000 0.449 33 Q N 0.358 120.190 119.800 0.054 0.000 2.325 33 Q HA 0.297 4.636 4.340 -0.000 0.000 0.270 33 Q C -0.750 175.308 176.000 0.097 0.000 1.020 33 Q CA -0.523 55.333 55.803 0.088 0.000 0.785 33 Q CB 2.199 30.998 28.738 0.102 0.000 1.259 33 Q HN -0.033 nan 8.270 nan 0.000 0.452 34 E N 2.375 122.651 120.200 0.127 0.000 2.288 34 E HA 0.442 4.791 4.350 -0.000 0.000 0.268 34 E C -0.766 175.981 176.600 0.245 0.000 0.885 34 E CA -0.805 55.676 56.400 0.137 0.000 0.767 34 E CB 2.328 32.072 29.700 0.074 0.000 1.220 34 E HN 0.535 nan 8.360 nan 0.000 0.427 35 I N 2.171 122.893 120.570 0.254 0.000 2.312 35 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 35 I C 0.184 176.595 176.117 0.492 0.000 1.031 35 I CA -0.236 61.254 61.300 0.316 0.000 1.293 35 I CB 0.773 38.870 38.000 0.160 0.000 1.403 35 I HN 0.266 nan 8.210 nan 0.000 0.484 36 W N 5.793 127.189 121.300 0.160 0.000 3.698 36 W HA 0.194 4.853 4.660 -0.001 0.000 0.348 36 W C 0.363 176.936 176.519 0.089 0.000 1.157 36 W CA -0.590 56.825 57.345 0.118 0.000 0.951 36 W CB 1.278 30.810 29.460 0.120 0.000 1.671 36 W HN 0.523 nan 8.180 nan 0.000 0.615 37 N N 1.816 120.110 118.700 -0.678 0.000 2.362 37 N HA 0.010 4.750 4.740 -0.000 0.000 0.204 37 N C -0.351 175.118 175.510 -0.069 0.000 1.166 37 N CA 0.164 52.904 53.050 -0.516 0.000 0.831 37 N CB -0.125 37.847 38.487 -0.857 0.000 1.008 37 N HN 0.172 nan 8.380 nan 0.000 0.472 38 R N 0.371 120.907 120.500 0.059 0.000 2.332 38 R HA 0.317 4.657 4.340 -0.000 0.000 0.306 38 R C 0.319 176.659 176.300 0.067 0.000 1.117 38 R CA -0.422 55.759 56.100 0.135 0.000 1.108 38 R CB 0.279 30.657 30.300 0.130 0.000 1.126 38 R HN -0.012 nan 8.270 nan 0.000 0.548 39 L N 1.466 122.703 121.223 0.024 0.000 2.179 39 L HA 0.259 4.598 4.340 -0.000 0.000 0.208 39 L C 0.693 177.490 176.870 -0.121 0.000 1.096 39 L CA 1.135 55.898 54.840 -0.129 0.000 0.779 39 L CB -0.065 41.880 42.059 -0.189 0.000 0.922 39 L HN 0.517 nan 8.230 nan 0.000 0.443 40 A N -0.749 122.132 122.820 0.102 0.000 2.331 40 A HA 0.515 4.834 4.320 -0.000 0.000 0.320 40 A C -0.171 177.532 177.584 0.198 0.000 1.138 40 A CA -0.657 51.511 52.037 0.218 0.000 0.790 40 A CB 0.687 19.833 19.000 0.244 0.000 1.206 40 A HN 0.020 nan 8.150 nan 0.000 0.470 41 K N 2.479 122.986 120.400 0.179 0.000 2.237 41 K HA 0.268 4.588 4.320 -0.000 0.000 0.270 41 K C -1.723 174.992 176.600 0.192 0.000 1.015 41 K CA -1.682 54.686 56.287 0.134 0.000 0.949 41 K CB 0.892 33.446 32.500 0.091 0.000 0.976 41 K HN 0.337 nan 8.250 nan 0.000 0.472 42 P HA -0.207 nan 4.420 nan 0.000 0.219 42 P C -0.063 177.181 177.300 -0.094 0.000 1.144 42 P CA 1.398 64.475 63.100 -0.038 0.000 0.806 42 P CB 0.031 31.695 31.700 -0.061 0.000 0.771 43 D N -2.051 118.365 120.400 0.027 0.000 2.336 43 D HA 0.248 4.888 4.640 -0.000 0.000 0.228 43 D C 0.310 176.675 176.300 0.110 0.000 1.120 43 D CA -0.462 53.556 54.000 0.030 0.000 0.839 43 D CB -0.272 40.538 40.800 0.017 0.000 0.932 43 D HN 0.020 nan 8.370 nan 0.000 0.509 44 A N 1.464 124.433 122.820 0.248 0.000 2.340 44 A HA 0.503 4.823 4.320 -0.000 0.000 0.268 44 A C -2.138 175.580 177.584 0.224 0.000 1.100 44 A CA -1.384 50.774 52.037 0.202 0.000 0.803 44 A CB 0.322 19.440 19.000 0.196 0.000 1.043 44 A HN 0.155 nan 8.150 nan 0.000 0.488 45 P HA 0.458 nan 4.420 nan 0.000 0.272 45 P C 0.482 177.715 177.300 -0.111 0.000 1.230 45 P CA 1.196 64.293 63.100 -0.005 0.000 0.788 45 P CB 0.727 32.393 31.700 -0.057 0.000 0.949 46 G N 0.543 109.293 108.800 -0.085 0.000 2.592 46 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.684 46 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.684 46 G C -1.052 173.807 174.900 -0.069 0.000 1.291 46 G CA -0.654 44.355 45.100 -0.152 0.000 0.891 46 G HN 0.709 nan 8.290 nan 0.000 0.544 47 E N 0.606 120.740 120.200 -0.110 0.000 2.003 47 E HA 0.249 4.599 4.350 -0.000 0.000 0.279 47 E C 0.316 176.887 176.600 -0.049 0.000 1.132 47 E CA -0.515 55.865 56.400 -0.033 0.000 0.888 47 E CB -0.131 29.532 29.700 -0.063 0.000 1.056 47 E HN 0.479 nan 8.360 nan 0.000 0.399 48 H N 5.242 124.302 119.070 -0.016 0.000 2.964 48 H HA 0.133 4.688 4.556 -0.000 0.000 0.328 48 H C 0.470 175.827 175.328 0.048 0.000 1.030 48 H CA 0.501 56.564 56.048 0.026 0.000 1.445 48 H CB 0.412 30.198 29.762 0.040 0.000 1.449 48 H HN 0.501 nan 8.280 nan 0.000 0.581 49 I N 0.570 121.225 120.570 0.140 0.000 3.074 49 I HA 0.405 4.575 4.170 -0.000 0.000 0.310 49 I C -1.428 174.785 176.117 0.160 0.000 1.153 49 I CA -1.431 59.965 61.300 0.161 0.000 0.993 49 I CB 2.429 40.560 38.000 0.218 0.000 1.237 49 I HN 0.248 nan 8.210 nan 0.000 0.443 50 L N 4.265 125.572 121.223 0.141 0.000 2.313 50 L HA 0.661 5.000 4.340 -0.000 0.000 0.283 50 L C -1.533 175.397 176.870 0.100 0.000 1.013 50 L CA -0.254 54.623 54.840 0.062 0.000 0.816 50 L CB 1.489 43.570 42.059 0.037 0.000 1.236 50 L HN 0.622 nan 8.230 nan 0.000 0.419 51 L N 6.515 127.779 121.223 0.068 0.000 2.325 51 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 51 L C -0.733 176.075 176.870 -0.104 0.000 1.023 51 L CA -0.864 54.053 54.840 0.127 0.000 0.811 51 L CB 1.752 43.984 42.059 0.287 0.000 1.249 51 L HN 0.614 nan 8.230 nan 0.000 0.431 52 L N 0.600 121.628 121.223 -0.324 0.000 2.540 52 L HA 1.046 5.386 4.340 -0.000 0.000 0.256 52 L C -0.763 175.521 176.870 -0.978 0.000 1.001 52 L CA -0.278 54.099 54.840 -0.771 0.000 0.843 52 L CB 1.403 43.230 42.059 -0.387 0.000 1.436 52 L HN 0.667 nan 8.230 nan 0.000 0.410 53 G N 0.813 108.785 108.800 -1.380 0.000 2.451 53 G HA2 0.515 4.475 3.960 -0.000 0.000 0.292 53 G HA3 0.515 4.475 3.960 -0.000 0.000 0.292 53 G C -2.130 172.378 174.900 -0.654 0.000 1.427 53 G CA -0.575 44.037 45.100 -0.814 0.000 0.792 53 G HN 0.785 nan 8.290 nan 0.000 0.498 54 Q N -1.234 118.457 119.800 -0.182 0.000 2.433 54 Q HA 0.715 5.055 4.340 -0.000 0.000 0.279 54 Q C -1.205 174.802 176.000 0.012 0.000 1.105 54 Q CA -1.053 54.694 55.803 -0.095 0.000 0.815 54 Q CB 3.294 31.940 28.738 -0.154 0.000 1.403 54 Q HN 0.408 nan 8.270 nan 0.000 0.435 55 V N 1.470 121.314 119.914 -0.117 0.000 2.588 55 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 55 V C -1.434 174.482 176.094 -0.296 0.000 1.042 55 V CA -0.801 61.484 62.300 -0.025 0.000 0.877 55 V CB 1.020 32.907 31.823 0.106 0.000 0.996 55 V HN 0.620 nan 8.190 nan 0.000 0.425 56 Y N 2.082 122.424 120.300 0.070 0.000 2.468 56 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 56 Y C 0.316 176.247 175.900 0.052 0.000 1.021 56 Y CA -1.082 57.051 58.100 0.054 0.000 1.079 56 Y CB 1.513 39.983 38.460 0.016 0.000 1.226 56 Y HN 0.832 nan 8.280 nan 0.000 0.460 57 D N -0.198 120.311 120.400 0.181 0.000 2.506 57 D HA 0.206 4.846 4.640 -0.000 0.000 0.272 57 D C 1.385 177.734 176.300 0.082 0.000 1.214 57 D CA -0.467 53.601 54.000 0.113 0.000 1.067 57 D CB 0.384 41.243 40.800 0.099 0.000 1.117 57 D HN 0.656 nan 8.370 nan 0.000 0.578 58 G N -1.114 107.713 108.800 0.044 0.000 2.559 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 58 G C 0.915 175.794 174.900 -0.035 0.000 1.126 58 G CA 0.155 45.263 45.100 0.013 0.000 0.778 58 G HN 0.455 nan 8.290 nan 0.000 0.543 59 N N 0.135 118.784 118.700 -0.086 0.000 2.236 59 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 59 N C 1.586 176.868 175.510 -0.380 0.000 1.114 59 N CA 0.771 53.678 53.050 -0.237 0.000 0.859 59 N CB 0.635 38.954 38.487 -0.281 0.000 0.982 59 N HN 0.340 nan 8.380 nan 0.000 0.493 60 G N 0.777 109.475 108.800 -0.171 0.000 2.136 60 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.242 60 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.242 60 G C -0.382 174.597 174.900 0.133 0.000 0.989 60 G CA 0.017 45.097 45.100 -0.032 0.000 0.682 60 G HN 0.536 nan 8.290 nan 0.000 0.522 61 H N -0.876 118.312 119.070 0.197 0.000 2.483 61 H HA 0.623 5.179 4.556 -0.000 0.000 0.338 61 H C 0.972 176.347 175.328 0.077 0.000 1.152 61 H CA -1.030 55.103 56.048 0.142 0.000 1.264 61 H CB 1.147 30.956 29.762 0.078 0.000 1.510 61 H HN 0.179 nan 8.280 nan 0.000 0.530 62 L N 2.085 123.373 121.223 0.108 0.000 2.456 62 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 62 L C -0.283 176.582 176.870 -0.008 0.000 1.189 62 L CA -0.384 54.383 54.840 -0.120 0.000 0.846 62 L CB 0.547 42.523 42.059 -0.140 0.000 1.111 62 L HN 0.379 nan 8.230 nan 0.000 0.475 63 V N 4.645 124.536 119.914 -0.039 0.000 2.288 63 V HA 0.205 4.325 4.120 -0.000 0.000 0.266 63 V C 0.922 177.071 176.094 0.091 0.000 1.048 63 V CA -0.291 62.038 62.300 0.049 0.000 0.842 63 V CB 0.691 32.548 31.823 0.058 0.000 1.064 63 V HN 0.701 nan 8.190 nan 0.000 0.472 64 R N 1.915 122.494 120.500 0.133 0.000 2.310 64 R HA 0.073 4.413 4.340 -0.000 0.000 0.202 64 R C 0.296 176.818 176.300 0.371 0.000 0.933 64 R CA 0.421 56.649 56.100 0.214 0.000 1.054 64 R CB 0.155 30.587 30.300 0.220 0.000 0.985 64 R HN 0.815 nan 8.270 nan 0.000 0.489 65 D N -0.596 120.011 120.400 0.346 0.000 2.571 65 D HA -0.015 4.625 4.640 -0.000 0.000 0.239 65 D C -0.032 176.493 176.300 0.374 0.000 1.267 65 D CA -0.416 53.884 54.000 0.500 0.000 0.823 65 D CB 0.086 41.094 40.800 0.347 0.000 1.056 65 D HN -0.037 nan 8.370 nan 0.000 0.494 66 S N -0.180 115.703 115.700 0.305 0.000 2.592 66 S HA 0.538 5.007 4.470 -0.000 0.000 0.271 66 S C -0.384 174.404 174.600 0.313 0.000 1.326 66 S CA -0.826 57.523 58.200 0.249 0.000 1.024 66 S CB 0.869 64.173 63.200 0.174 0.000 0.921 66 S HN 0.227 nan 8.310 nan 0.000 0.527 67 F N 2.026 122.044 119.950 0.114 0.000 2.518 67 F HA 0.728 5.255 4.527 -0.000 0.000 0.323 67 F C -1.835 174.037 175.800 0.120 0.000 1.129 67 F CA -1.181 56.874 58.000 0.091 0.000 0.920 67 F CB 1.154 40.154 39.000 0.001 0.000 1.160 67 F HN 0.550 nan 8.300 nan 0.000 0.440 68 L N 5.023 125.763 121.223 -0.805 0.000 2.370 68 L HA 0.572 4.911 4.340 -0.000 0.000 0.266 68 L C -0.973 175.383 176.870 -0.857 0.000 1.002 68 L CA -0.538 53.902 54.840 -0.666 0.000 0.818 68 L CB 2.297 43.952 42.059 -0.674 0.000 1.325 68 L HN 0.561 nan 8.230 nan 0.000 0.418 69 E N 1.437 121.365 120.200 -0.454 0.000 2.266 69 E HA 0.724 5.073 4.350 -0.000 0.000 0.268 69 E C -1.316 175.144 176.600 -0.234 0.000 0.879 69 E CA -0.907 55.273 56.400 -0.366 0.000 0.762 69 E CB 3.102 32.775 29.700 -0.046 0.000 1.199 69 E HN 0.396 nan 8.360 nan 0.000 0.422 70 V N -0.662 119.048 119.914 -0.340 0.000 2.823 70 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 70 V C -1.190 174.964 176.094 0.099 0.000 1.072 70 V CA -0.806 61.418 62.300 -0.126 0.000 0.937 70 V CB 2.203 33.905 31.823 -0.201 0.000 1.013 70 V HN 0.847 nan 8.190 nan 0.000 0.430 71 W N 5.430 126.751 121.300 0.034 0.000 2.884 71 W HA 0.643 5.303 4.660 0.000 0.000 0.336 71 W C -1.403 175.246 176.519 0.217 0.000 1.038 71 W CA -0.424 57.040 57.345 0.198 0.000 1.247 71 W CB 2.036 31.652 29.460 0.259 0.000 1.351 71 W HN 1.038 nan 8.180 nan 0.000 0.446 72 Q N 3.713 123.406 119.800 -0.179 0.000 2.511 72 Q HA 0.785 5.125 4.340 -0.000 0.000 0.289 72 Q C -1.409 174.187 176.000 -0.672 0.000 1.021 72 Q CA -0.954 54.661 55.803 -0.314 0.000 0.785 72 Q CB 2.038 30.672 28.738 -0.174 0.000 1.472 72 Q HN 0.346 nan 8.270 nan 0.000 0.411 73 A N 1.171 123.383 122.820 -1.013 0.000 2.287 73 A HA 0.478 4.798 4.320 -0.000 0.000 0.273 73 A C -0.344 176.906 177.584 -0.556 0.000 1.091 73 A CA 0.032 51.415 52.037 -1.089 0.000 0.817 73 A CB 0.112 18.469 19.000 -1.072 0.000 1.069 73 A HN 0.882 nan 8.150 nan 0.000 0.492 74 D N -0.122 119.949 120.400 -0.549 0.000 2.398 74 D HA 0.390 5.030 4.640 -0.000 0.000 0.264 74 D C 1.099 177.027 176.300 -0.620 0.000 1.263 74 D CA 0.190 53.654 54.000 -0.894 0.000 1.037 74 D CB 0.221 40.554 40.800 -0.779 0.000 1.101 74 D HN 0.450 nan 8.370 nan 0.000 0.551 75 A N -0.410 122.049 122.820 -0.601 0.000 2.070 75 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 75 A C 1.536 178.945 177.584 -0.291 0.000 1.159 75 A CA 1.027 52.826 52.037 -0.396 0.000 0.656 75 A CB -0.734 18.058 19.000 -0.346 0.000 0.800 75 A HN 0.534 nan 8.150 nan 0.000 0.453 76 N N -0.481 118.052 118.700 -0.278 0.000 2.398 76 N HA 0.143 4.883 4.740 -0.000 0.000 0.188 76 N C 0.989 176.385 175.510 -0.190 0.000 1.122 76 N CA 0.940 53.874 53.050 -0.194 0.000 0.866 76 N CB 0.208 38.604 38.487 -0.152 0.000 0.970 76 N HN 0.621 nan 8.380 nan 0.000 0.462 77 G N 0.952 109.598 108.800 -0.256 0.000 2.182 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 77 G C -0.322 174.422 174.900 -0.260 0.000 1.042 77 G CA -0.137 44.809 45.100 -0.257 0.000 0.775 77 G HN 0.391 nan 8.290 nan 0.000 0.501 78 E N -0.866 119.152 120.200 -0.302 0.000 2.187 78 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 78 E C -0.733 175.693 176.600 -0.290 0.000 0.896 78 E CA -0.958 55.314 56.400 -0.214 0.000 0.766 78 E CB 1.075 30.709 29.700 -0.111 0.000 1.142 78 E HN 0.246 nan 8.360 nan 0.000 0.408 79 Y N 2.283 122.526 120.300 -0.096 0.000 2.404 79 Y HA 0.112 4.662 4.550 -0.000 0.000 0.344 79 Y C 0.114 176.005 175.900 -0.014 0.000 0.995 79 Y CA -0.401 57.605 58.100 -0.155 0.000 1.201 79 Y CB 0.891 39.271 38.460 -0.133 0.000 1.151 79 Y HN 0.222 nan 8.280 nan 0.000 0.517 80 Q N 4.124 124.000 119.800 0.127 0.000 2.465 80 Q HA 0.074 4.414 4.340 -0.000 0.000 0.237 80 Q C 0.387 176.561 176.000 0.290 0.000 1.051 80 Q CA -0.244 55.671 55.803 0.186 0.000 0.874 80 Q CB 0.894 29.742 28.738 0.183 0.000 1.207 80 Q HN 0.822 nan 8.270 nan 0.000 0.508 81 D N 0.602 121.214 120.400 0.353 0.000 2.289 81 D HA -0.060 4.580 4.640 -0.000 0.000 0.207 81 D C 0.202 176.674 176.300 0.287 0.000 0.966 81 D CA 0.101 54.362 54.000 0.436 0.000 0.868 81 D CB 0.281 41.314 40.800 0.388 0.000 0.943 81 D HN 0.290 nan 8.370 nan 0.000 0.514 82 A N 0.788 123.729 122.820 0.203 0.000 2.666 82 A HA 0.174 4.494 4.320 -0.000 0.000 0.301 82 A C -0.763 176.917 177.584 0.160 0.000 1.470 82 A CA -0.497 51.633 52.037 0.154 0.000 1.159 82 A CB -1.183 17.878 19.000 0.102 0.000 1.116 82 A HN 0.294 nan 8.150 nan 0.000 0.548 83 Y N 3.575 123.931 120.300 0.093 0.000 2.465 83 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 83 Y C 0.251 176.192 175.900 0.069 0.000 1.102 83 Y CA 0.852 59.008 58.100 0.093 0.000 1.358 83 Y CB 0.325 38.842 38.460 0.095 0.000 1.213 83 Y HN 0.716 nan 8.280 nan 0.000 0.525 84 N N 5.731 124.191 118.700 -0.400 0.000 2.452 84 N HA 0.102 4.841 4.740 -0.000 0.000 0.277 84 N C -0.259 175.056 175.510 -0.325 0.000 1.078 84 N CA -0.483 52.442 53.050 -0.207 0.000 0.947 84 N CB 1.168 39.612 38.487 -0.071 0.000 1.655 84 N HN 0.825 nan 8.380 nan 0.000 0.490 85 L N 1.869 122.997 121.223 -0.158 0.000 2.353 85 L HA -0.049 4.291 4.340 -0.000 0.000 0.220 85 L C 1.663 178.497 176.870 -0.060 0.000 1.133 85 L CA 1.062 55.849 54.840 -0.089 0.000 0.798 85 L CB 0.030 42.108 42.059 0.031 0.000 0.922 85 L HN 0.621 nan 8.230 nan 0.000 0.445 86 E N -0.240 119.929 120.200 -0.051 0.000 2.107 86 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 86 E C 0.475 177.058 176.600 -0.029 0.000 0.982 86 E CA -0.029 56.356 56.400 -0.025 0.000 0.809 86 E CB 0.152 29.846 29.700 -0.010 0.000 0.756 86 E HN 0.424 nan 8.360 nan 0.000 0.459 87 N N 0.356 119.022 118.700 -0.056 0.000 2.292 87 N HA -0.090 4.650 4.740 -0.000 0.000 0.242 87 N C 0.346 175.850 175.510 -0.010 0.000 1.243 87 N CA 0.490 53.519 53.050 -0.035 0.000 0.851 87 N CB 0.663 39.102 38.487 -0.080 0.000 1.093 87 N HN 0.105 nan 8.380 nan 0.000 0.450 88 A N 1.018 123.864 122.820 0.043 0.000 2.067 88 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 88 A C 0.210 177.889 177.584 0.158 0.000 1.156 88 A CA 0.747 52.836 52.037 0.086 0.000 0.683 88 A CB -0.150 18.907 19.000 0.094 0.000 0.808 88 A HN 0.554 nan 8.150 nan 0.000 0.455 89 F N -0.001 119.929 119.950 -0.034 0.000 2.574 89 F HA 0.500 5.027 4.527 -0.000 0.000 0.313 89 F C -1.611 174.158 175.800 -0.051 0.000 1.130 89 F CA -1.275 56.697 58.000 -0.047 0.000 0.936 89 F CB 1.441 40.398 39.000 -0.071 0.000 1.219 89 F HN -0.056 nan 8.300 nan 0.000 0.445 90 N N 3.358 121.470 118.700 -0.979 0.000 2.284 90 N HA 0.226 4.965 4.740 -0.000 0.000 0.300 90 N C -0.081 174.841 175.510 -0.981 0.000 1.047 90 N CA -0.416 52.251 53.050 -0.638 0.000 0.821 90 N CB 2.212 40.483 38.487 -0.360 0.000 1.337 90 N HN 0.569 nan 8.380 nan 0.000 0.482 91 S N 0.620 116.099 115.700 -0.367 0.000 2.428 91 S HA 0.037 4.507 4.470 -0.000 0.000 0.230 91 S C 0.324 175.001 174.600 0.128 0.000 1.014 91 S CA 0.625 58.692 58.200 -0.223 0.000 0.957 91 S CB -0.052 62.919 63.200 -0.381 0.000 0.784 91 S HN 0.533 nan 8.310 nan 0.000 0.499 92 F N 0.949 121.082 119.950 0.304 0.000 2.450 92 F HA 0.664 5.191 4.527 -0.000 0.000 0.332 92 F C 0.306 176.241 175.800 0.226 0.000 1.093 92 F CA -0.388 57.861 58.000 0.416 0.000 1.003 92 F CB 1.276 40.550 39.000 0.457 0.000 1.151 92 F HN 0.020 nan 8.300 nan 0.000 0.474 93 G N 4.735 113.095 108.800 -0.734 0.000 2.684 93 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 93 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 93 G C -1.944 172.481 174.900 -0.792 0.000 1.425 93 G CA -1.144 43.635 45.100 -0.534 0.000 0.822 93 G HN 0.657 nan 8.290 nan 0.000 0.482 94 R N -0.513 119.706 120.500 -0.468 0.000 2.725 94 R HA 0.821 5.161 4.340 -0.000 0.000 0.277 94 R C -1.212 174.654 176.300 -0.724 0.000 0.987 94 R CA -0.763 55.072 56.100 -0.441 0.000 0.901 94 R CB 2.357 32.687 30.300 0.050 0.000 1.207 94 R HN 0.602 nan 8.270 nan 0.000 0.463 95 T N -0.370 113.746 114.554 -0.731 0.000 2.762 95 T HA 0.803 5.152 4.350 -0.000 0.000 0.301 95 T C -1.833 172.719 174.700 -0.246 0.000 1.299 95 T CA -0.371 61.267 62.100 -0.771 0.000 1.005 95 T CB 1.983 70.531 68.868 -0.533 0.000 1.377 95 T HN 0.760 nan 8.240 nan 0.000 0.504 96 A N 1.051 123.919 122.820 0.081 0.000 2.612 96 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 96 A C -0.237 177.522 177.584 0.292 0.000 1.075 96 A CA -0.393 51.828 52.037 0.307 0.000 0.680 96 A CB 1.085 20.471 19.000 0.644 0.000 1.279 96 A HN 1.140 nan 8.150 nan 0.000 0.411 97 T N -0.143 114.574 114.554 0.271 0.000 2.856 97 T HA 0.552 4.902 4.350 -0.000 0.000 0.292 97 T C 0.520 175.233 174.700 0.021 0.000 0.980 97 T CA 0.329 62.552 62.100 0.205 0.000 1.091 97 T CB 0.492 69.495 68.868 0.225 0.000 0.936 97 T HN 1.563 nan 8.240 nan 0.000 0.503 98 T N 1.532 116.088 114.554 0.003 0.000 2.934 98 T HA 0.128 4.478 4.350 -0.000 0.000 0.306 98 T C 0.677 175.363 174.700 -0.024 0.000 1.042 98 T CA -0.582 61.463 62.100 -0.092 0.000 1.145 98 T CB -0.123 68.736 68.868 -0.016 0.000 0.982 98 T HN 0.442 nan 8.240 nan 0.000 0.544 99 F N 1.500 121.468 119.950 0.029 0.000 2.365 99 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 99 F C 2.037 177.850 175.800 0.022 0.000 1.090 99 F CA 0.502 58.514 58.000 0.021 0.000 1.408 99 F CB -0.605 38.396 39.000 0.001 0.000 1.060 99 F HN 0.719 nan 8.300 nan 0.000 0.534 100 D N 0.100 120.596 120.400 0.160 0.000 2.435 100 D HA 0.054 4.693 4.640 -0.000 0.000 0.257 100 D C 2.233 178.572 176.300 0.066 0.000 1.290 100 D CA 0.790 54.851 54.000 0.101 0.000 0.994 100 D CB -1.021 39.824 40.800 0.075 0.000 1.014 100 D HN 0.087 nan 8.370 nan 0.000 0.378 101 A N 0.381 123.227 122.820 0.043 0.000 1.940 101 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 101 A C 2.009 179.601 177.584 0.014 0.000 1.176 101 A CA 2.684 54.735 52.037 0.023 0.000 0.631 101 A CB -1.323 17.685 19.000 0.013 0.000 0.814 101 A HN 0.972 nan 8.150 nan 0.000 0.446 102 G N -0.961 107.855 108.800 0.027 0.000 2.198 102 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 102 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 102 G C -0.139 174.760 174.900 -0.002 0.000 1.042 102 G CA 0.614 45.729 45.100 0.026 0.000 0.791 102 G HN 0.844 nan 8.290 nan 0.000 0.502 103 E N -0.143 120.053 120.200 -0.007 0.000 2.238 103 E HA 0.654 5.003 4.350 -0.000 0.000 0.267 103 E C 0.472 177.067 176.600 -0.010 0.000 0.887 103 E CA -1.429 54.921 56.400 -0.084 0.000 0.769 103 E CB 1.236 30.861 29.700 -0.123 0.000 1.187 103 E HN 0.436 nan 8.360 nan 0.000 0.416 104 W N 2.594 123.890 121.300 -0.006 0.000 2.639 104 W HA 0.683 5.343 4.660 -0.000 0.000 0.347 104 W C -1.072 175.417 176.519 -0.049 0.000 1.067 104 W CA -0.908 56.420 57.345 -0.027 0.000 1.218 104 W CB 0.893 30.328 29.460 -0.042 0.000 1.393 104 W HN 0.561 nan 8.180 nan 0.000 0.557 105 T N -0.037 114.668 114.554 0.251 0.000 2.896 105 T HA 0.754 5.103 4.350 -0.000 0.000 0.297 105 T C -1.739 173.004 174.700 0.072 0.000 1.108 105 T CA -0.803 61.331 62.100 0.057 0.000 1.004 105 T CB 2.399 71.218 68.868 -0.082 0.000 1.159 105 T HN 0.567 nan 8.240 nan 0.000 0.499 106 L N 1.126 122.297 121.223 -0.085 0.000 2.472 106 L HA 0.526 4.866 4.340 -0.000 0.000 0.260 106 L C -1.463 175.202 176.870 -0.341 0.000 0.963 106 L CA -0.499 54.251 54.840 -0.151 0.000 0.829 106 L CB 2.206 44.305 42.059 0.067 0.000 1.348 106 L HN 0.871 nan 8.230 nan 0.000 0.408 107 H N 2.952 122.052 119.070 0.050 0.000 2.685 107 H HA 0.579 5.135 4.556 -0.000 0.000 0.307 107 H C -0.644 174.731 175.328 0.079 0.000 1.017 107 H CA -0.258 55.839 56.048 0.081 0.000 1.237 107 H CB 1.828 31.639 29.762 0.081 0.000 1.409 107 H HN 0.630 nan 8.280 nan 0.000 0.488 108 T N 1.541 116.192 114.554 0.161 0.000 2.618 108 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 108 T C -0.935 173.786 174.700 0.035 0.000 1.093 108 T CA -0.433 61.751 62.100 0.140 0.000 1.061 108 T CB 1.189 70.133 68.868 0.126 0.000 1.498 108 T HN 0.349 nan 8.240 nan 0.000 0.494 109 V N 0.208 120.103 119.914 -0.031 0.000 2.919 109 V HA 0.746 4.866 4.120 -0.000 0.000 0.316 109 V C -0.285 175.690 176.094 -0.199 0.000 1.077 109 V CA -1.092 61.068 62.300 -0.234 0.000 0.977 109 V CB 1.514 33.051 31.823 -0.475 0.000 1.039 109 V HN 0.955 nan 8.190 nan 0.000 0.441 110 K N 3.769 124.008 120.400 -0.268 0.000 2.379 110 K HA 0.374 4.693 4.320 -0.000 0.000 0.284 110 K C -2.329 174.059 176.600 -0.352 0.000 1.044 110 K CA -1.504 54.554 56.287 -0.382 0.000 0.974 110 K CB 0.713 32.921 32.500 -0.487 0.000 0.962 110 K HN 0.686 nan 8.250 nan 0.000 0.474 111 P HA 0.053 nan 4.420 nan 0.000 0.271 111 P C -0.168 176.957 177.300 -0.291 0.000 1.218 111 P CA -0.286 62.623 63.100 -0.317 0.000 0.780 111 P CB 1.002 32.523 31.700 -0.298 0.000 0.901 112 G N 1.430 110.046 108.800 -0.306 0.000 2.580 112 G HA2 0.377 4.337 3.960 -0.000 0.000 0.278 112 G HA3 0.377 4.337 3.960 -0.000 0.000 0.278 112 G C -0.499 174.288 174.900 -0.188 0.000 1.212 112 G CA -0.590 44.372 45.100 -0.230 0.000 0.939 112 G HN 0.361 nan 8.290 nan 0.000 0.513 113 V N 0.157 120.002 119.914 -0.115 0.000 2.583 113 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 113 V C 0.663 176.730 176.094 -0.045 0.000 1.051 113 V CA -0.275 61.995 62.300 -0.050 0.000 1.010 113 V CB 0.851 32.664 31.823 -0.017 0.000 0.988 113 V HN 0.748 nan 8.190 nan 0.000 0.478 114 V N 2.618 122.539 119.914 0.013 0.000 2.914 114 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 114 V C -0.524 175.614 176.094 0.074 0.000 1.084 114 V CA -0.967 61.362 62.300 0.048 0.000 0.963 114 V CB 2.364 34.247 31.823 0.100 0.000 1.025 114 V HN 0.729 nan 8.190 nan 0.000 0.432 115 N N 3.018 121.753 118.700 0.059 0.000 2.492 115 N HA 0.423 5.162 4.740 -0.000 0.000 0.289 115 N C -0.356 175.179 175.510 0.041 0.000 1.133 115 N CA -0.379 52.697 53.050 0.042 0.000 0.961 115 N CB 1.332 39.835 38.487 0.027 0.000 1.186 115 N HN 1.042 nan 8.380 nan 0.000 0.493 116 N N -0.356 118.355 118.700 0.019 0.000 2.364 116 N HA 0.213 4.952 4.740 -0.000 0.000 0.264 116 N C 0.807 176.316 175.510 -0.001 0.000 1.263 116 N CA -0.346 52.703 53.050 -0.002 0.000 0.959 116 N CB -0.052 38.421 38.487 -0.023 0.000 1.204 116 N HN 0.427 nan 8.380 nan 0.000 0.550 117 A N -0.396 122.417 122.820 -0.012 0.000 1.948 117 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 117 A C 1.991 179.573 177.584 -0.003 0.000 1.177 117 A CA 2.239 54.272 52.037 -0.007 0.000 0.636 117 A CB -1.442 17.550 19.000 -0.013 0.000 0.815 117 A HN 0.905 nan 8.150 nan 0.000 0.449 118 A N -2.059 120.758 122.820 -0.005 0.000 2.238 118 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 118 A C 1.776 179.361 177.584 0.001 0.000 1.177 118 A CA 1.187 53.223 52.037 -0.002 0.000 0.804 118 A CB -0.923 18.074 19.000 -0.004 0.000 0.823 118 A HN 1.932 nan 8.150 nan 0.000 0.482 119 G N -1.713 107.090 108.800 0.004 0.000 2.157 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 119 G C 0.097 175.002 174.900 0.007 0.000 0.979 119 G CA 0.086 45.190 45.100 0.007 0.000 0.650 119 G HN 0.819 nan 8.290 nan 0.000 0.529 120 V N 2.711 122.628 119.914 0.006 0.000 2.432 120 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 120 V C -1.318 174.784 176.094 0.014 0.000 1.043 120 V CA -1.564 60.740 62.300 0.007 0.000 0.925 120 V CB 1.426 33.250 31.823 0.001 0.000 0.985 120 V HN 0.222 nan 8.190 nan 0.000 0.466 121 P HA 0.211 nan 4.420 nan 0.000 0.271 121 P C -0.622 176.705 177.300 0.044 0.000 1.216 121 P CA -0.097 63.022 63.100 0.031 0.000 0.771 121 P CB 0.732 32.447 31.700 0.025 0.000 0.864 122 M N 2.016 121.658 119.600 0.070 0.000 2.409 122 M HA 0.491 4.971 4.480 -0.000 0.000 0.329 122 M C 0.711 177.113 176.300 0.170 0.000 1.180 122 M CA -0.793 54.566 55.300 0.099 0.000 1.053 122 M CB 1.672 34.315 32.600 0.073 0.000 1.586 122 M HN 0.335 nan 8.290 nan 0.000 0.461 123 A N 2.677 125.644 122.820 0.245 0.000 2.386 123 A HA 0.468 4.788 4.320 -0.000 0.000 0.248 123 A C -2.447 175.347 177.584 0.351 0.000 1.082 123 A CA -1.265 50.950 52.037 0.297 0.000 0.789 123 A CB -0.740 18.481 19.000 0.368 0.000 1.025 123 A HN 0.441 nan 8.150 nan 0.000 0.490 124 P HA 0.124 nan 4.420 nan 0.000 0.261 124 P C -0.615 176.760 177.300 0.125 0.000 1.183 124 P CA 1.045 64.228 63.100 0.138 0.000 0.761 124 P CB 0.193 31.948 31.700 0.092 0.000 0.785 125 H N 1.781 120.749 119.070 -0.169 0.000 3.017 125 H HA 0.539 5.095 4.556 -0.000 0.000 0.346 125 H C -1.403 173.752 175.328 -0.289 0.000 1.286 125 H CA -1.070 54.682 56.048 -0.494 0.000 1.120 125 H CB 0.705 29.875 29.762 -0.987 0.000 1.860 125 H HN 0.152 nan 8.280 nan 0.000 0.542 126 I N 2.073 122.437 120.570 -0.344 0.000 2.406 126 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 126 I C -0.327 175.754 176.117 -0.059 0.000 0.999 126 I CA -0.832 60.346 61.300 -0.204 0.000 1.124 126 I CB 1.571 39.463 38.000 -0.179 0.000 1.289 126 I HN 0.371 nan 8.210 nan 0.000 0.441 127 N N 7.703 126.462 118.700 0.097 0.000 2.458 127 N HA 0.475 5.215 4.740 -0.000 0.000 0.270 127 N C -0.717 174.906 175.510 0.188 0.000 1.102 127 N CA 0.029 53.212 53.050 0.221 0.000 0.967 127 N CB 1.749 40.450 38.487 0.357 0.000 1.078 127 N HN 0.434 nan 8.380 nan 0.000 0.471 128 I N 0.759 121.450 120.570 0.202 0.000 2.608 128 I HA 0.245 4.414 4.170 -0.000 0.000 0.295 128 I C -0.235 176.002 176.117 0.201 0.000 1.049 128 I CA -0.665 60.713 61.300 0.130 0.000 1.063 128 I CB 2.003 40.045 38.000 0.070 0.000 1.248 128 I HN 0.215 nan 8.210 nan 0.000 0.424 129 S N 5.765 121.526 115.700 0.101 0.000 2.552 129 S HA 0.557 5.027 4.470 -0.000 0.000 0.314 129 S C -0.808 173.699 174.600 -0.155 0.000 1.099 129 S CA -0.468 57.722 58.200 -0.018 0.000 1.070 129 S CB 1.812 65.039 63.200 0.045 0.000 0.998 129 S HN 0.404 nan 8.310 nan 0.000 0.474 130 L N 4.285 125.328 121.223 -0.299 0.000 2.296 130 L HA 0.775 5.115 4.340 -0.000 0.000 0.286 130 L C -1.770 174.900 176.870 -0.334 0.000 1.023 130 L CA -0.145 54.573 54.840 -0.204 0.000 0.812 130 L CB 0.194 42.191 42.059 -0.102 0.000 1.223 130 L HN 0.521 nan 8.230 nan 0.000 0.421 131 F N 4.091 124.064 119.950 0.037 0.000 2.577 131 F HA 0.956 5.483 4.527 -0.001 0.000 0.318 131 F C 0.255 176.105 175.800 0.083 0.000 1.065 131 F CA -0.113 57.940 58.000 0.089 0.000 0.929 131 F CB 2.020 41.135 39.000 0.192 0.000 1.237 131 F HN 0.756 nan 8.300 nan 0.000 0.468 132 A N 1.255 124.212 122.820 0.229 0.000 2.481 132 A HA 0.543 4.863 4.320 -0.000 0.000 0.295 132 A C -1.183 176.440 177.584 0.065 0.000 0.986 132 A CA -1.251 50.865 52.037 0.132 0.000 0.617 132 A CB 0.952 20.020 19.000 0.114 0.000 1.364 132 A HN 0.910 nan 8.150 nan 0.000 0.452 133 R N 0.424 120.940 120.500 0.027 0.000 2.623 133 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 133 R C 0.957 177.258 176.300 0.002 0.000 1.043 133 R CA 0.910 57.005 56.100 -0.009 0.000 1.083 133 R CB 0.244 30.514 30.300 -0.050 0.000 0.974 133 R HN 2.612 nan 8.270 nan 0.000 0.436 134 G N 2.494 111.291 108.800 -0.006 0.000 2.199 134 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.254 134 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.254 134 G C 0.124 175.012 174.900 -0.019 0.000 0.982 134 G CA 0.249 45.343 45.100 -0.009 0.000 0.632 134 G HN 0.603 nan 8.290 nan 0.000 0.529 135 I N 1.949 122.510 120.570 -0.015 0.000 2.337 135 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 135 I C 1.000 177.105 176.117 -0.020 0.000 1.041 135 I CA -0.970 60.305 61.300 -0.041 0.000 1.199 135 I CB 1.079 39.039 38.000 -0.066 0.000 1.370 135 I HN -0.060 nan 8.210 nan 0.000 0.470 136 N N 5.182 123.861 118.700 -0.036 0.000 2.142 136 N HA 0.007 4.747 4.740 -0.000 0.000 0.186 136 N C 0.361 175.862 175.510 -0.015 0.000 1.023 136 N CA 1.342 54.380 53.050 -0.020 0.000 0.852 136 N CB 0.594 39.064 38.487 -0.029 0.000 0.998 136 N HN 0.533 nan 8.380 nan 0.000 0.424 137 I N 1.524 122.051 120.570 -0.073 0.000 2.569 137 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 137 I C -0.351 175.609 176.117 -0.261 0.000 1.088 137 I CA -0.916 60.316 61.300 -0.113 0.000 1.047 137 I CB 1.434 39.338 38.000 -0.160 0.000 1.237 137 I HN 0.133 nan 8.210 nan 0.000 0.421 138 H N 6.681 125.536 119.070 -0.359 0.000 2.948 138 H HA 0.173 4.728 4.556 -0.000 0.000 0.351 138 H C -1.309 173.613 175.328 -0.677 0.000 1.079 138 H CA -0.169 55.460 56.048 -0.698 0.000 1.407 138 H CB 0.392 29.289 29.762 -1.443 0.000 1.373 138 H HN 0.490 nan 8.280 nan 0.000 0.605 139 L N 3.365 124.214 121.223 -0.623 0.000 2.307 139 L HA 0.233 4.572 4.340 -0.000 0.000 0.282 139 L C 0.406 177.052 176.870 -0.374 0.000 1.051 139 L CA -0.616 53.871 54.840 -0.589 0.000 0.804 139 L CB 0.945 42.474 42.059 -0.884 0.000 1.197 139 L HN 0.570 nan 8.230 nan 0.000 0.431 140 H N 1.402 120.499 119.070 0.045 0.000 2.467 140 H HA 0.492 5.048 4.556 -0.001 0.000 0.326 140 H C -0.394 175.218 175.328 0.473 0.000 1.094 140 H CA -0.160 56.054 56.048 0.276 0.000 1.253 140 H CB 2.269 32.249 29.762 0.365 0.000 1.439 140 H HN 0.520 nan 8.280 nan 0.000 0.479 141 T N 2.140 117.049 114.554 0.592 0.000 2.754 141 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 141 T C -0.947 174.037 174.700 0.473 0.000 1.205 141 T CA -0.786 61.620 62.100 0.509 0.000 1.009 141 T CB 1.777 70.853 68.868 0.347 0.000 1.368 141 T HN 0.612 nan 8.240 nan 0.000 0.509 142 R N 1.024 121.771 120.500 0.411 0.000 2.686 142 R HA 0.623 4.963 4.340 -0.000 0.000 0.283 142 R C -1.255 174.966 176.300 -0.131 0.000 0.978 142 R CA -0.838 55.362 56.100 0.167 0.000 0.897 142 R CB 2.130 32.541 30.300 0.185 0.000 1.192 142 R HN 0.510 nan 8.270 nan 0.000 0.457 143 L N 3.200 124.133 121.223 -0.483 0.000 2.287 143 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 143 L C -1.437 174.917 176.870 -0.860 0.000 1.022 143 L CA -0.550 53.755 54.840 -0.891 0.000 0.814 143 L CB 0.551 41.973 42.059 -1.061 0.000 1.217 143 L HN 0.563 nan 8.230 nan 0.000 0.420 144 Y N 3.546 123.471 120.300 -0.624 0.000 2.567 144 Y HA 0.532 5.082 4.550 -0.001 0.000 0.333 144 Y C -0.631 174.854 175.900 -0.692 0.000 1.106 144 Y CA -0.392 57.402 58.100 -0.510 0.000 1.157 144 Y CB 1.723 40.089 38.460 -0.156 0.000 1.277 144 Y HN 0.350 nan 8.280 nan 0.000 0.490 145 F N 1.110 121.078 119.950 0.030 0.000 2.458 145 F HA 0.210 4.737 4.527 -0.000 0.000 0.336 145 F C 1.018 176.877 175.800 0.098 0.000 1.114 145 F CA -1.248 56.711 58.000 -0.070 0.000 0.987 145 F CB 1.072 39.918 39.000 -0.257 0.000 1.130 145 F HN 0.569 nan 8.300 nan 0.000 0.458 146 D N 0.447 121.053 120.400 0.344 0.000 2.264 146 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 146 D C 0.854 177.290 176.300 0.227 0.000 0.966 146 D CA 1.122 55.273 54.000 0.251 0.000 0.864 146 D CB -0.430 40.501 40.800 0.219 0.000 0.933 146 D HN 0.574 nan 8.370 nan 0.000 0.499 147 D N -0.018 120.553 120.400 0.285 0.000 2.325 147 D HA -0.045 4.595 4.640 -0.000 0.000 0.225 147 D C 0.393 176.779 176.300 0.144 0.000 1.096 147 D CA 0.023 54.136 54.000 0.188 0.000 0.844 147 D CB -0.159 40.755 40.800 0.189 0.000 0.925 147 D HN 0.163 nan 8.370 nan 0.000 0.513 148 E N 0.081 120.381 120.200 0.168 0.000 2.869 148 E HA 0.295 4.645 4.350 -0.000 0.000 0.207 148 E C 1.259 177.926 176.600 0.112 0.000 0.986 148 E CA -0.239 56.241 56.400 0.133 0.000 1.131 148 E CB 1.002 30.811 29.700 0.182 0.000 1.098 148 E HN 0.259 nan 8.360 nan 0.000 0.459 149 A N 0.967 123.843 122.820 0.093 0.000 1.915 149 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 149 A C 2.158 179.768 177.584 0.043 0.000 1.198 149 A CA 1.855 53.929 52.037 0.061 0.000 0.647 149 A CB -0.358 18.673 19.000 0.051 0.000 0.825 149 A HN 0.283 nan 8.150 nan 0.000 0.456 150 Q N -1.165 118.660 119.800 0.041 0.000 2.014 150 Q HA -0.209 4.131 4.340 -0.000 0.000 0.207 150 Q C 2.477 178.495 176.000 0.031 0.000 0.993 150 Q CA 1.921 57.742 55.803 0.030 0.000 0.850 150 Q CB -0.395 28.358 28.738 0.025 0.000 0.916 150 Q HN 0.704 nan 8.270 nan 0.000 0.417 151 A N 1.069 123.917 122.820 0.047 0.000 1.908 151 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 151 A C 1.712 179.328 177.584 0.053 0.000 1.181 151 A CA 1.793 53.865 52.037 0.058 0.000 0.627 151 A CB -0.713 18.340 19.000 0.087 0.000 0.818 151 A HN 0.398 nan 8.150 nan 0.000 0.445 152 N N 0.715 119.447 118.700 0.053 0.000 2.104 152 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 152 N C 1.805 177.283 175.510 -0.053 0.000 1.024 152 N CA 1.720 54.761 53.050 -0.015 0.000 0.853 152 N CB -0.702 37.773 38.487 -0.021 0.000 1.008 152 N HN 0.488 nan 8.380 nan 0.000 0.424 153 A N 0.918 123.725 122.820 -0.022 0.000 1.978 153 A HA -0.109 4.210 4.320 -0.000 0.000 0.220 153 A C 1.768 179.337 177.584 -0.025 0.000 1.170 153 A CA 1.347 53.368 52.037 -0.025 0.000 0.636 153 A CB -0.181 18.813 19.000 -0.010 0.000 0.810 153 A HN 0.267 nan 8.150 nan 0.000 0.448 154 K N -1.294 119.098 120.400 -0.013 0.000 2.372 154 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 154 K C -0.052 176.543 176.600 -0.009 0.000 1.022 154 K CA -0.311 55.971 56.287 -0.008 0.000 1.125 154 K CB -0.055 32.447 32.500 0.003 0.000 0.855 154 K HN 0.415 nan 8.250 nan 0.000 0.524 155 C N 3.596 122.883 119.300 -0.022 0.000 2.648 155 C HA 0.109 4.569 4.460 -0.000 0.000 0.415 155 C C -0.906 174.064 174.990 -0.033 0.000 1.366 155 C CA -1.781 57.228 59.018 -0.015 0.000 1.756 155 C CB 0.408 28.130 27.740 -0.030 0.000 2.549 155 C HN 0.331 nan 8.230 nan 0.000 0.597 156 P HA -0.080 nan 4.420 nan 0.000 0.222 156 P C 1.400 178.674 177.300 -0.044 0.000 1.147 156 P CA 1.294 64.377 63.100 -0.029 0.000 0.790 156 P CB 0.042 31.727 31.700 -0.025 0.000 0.780 157 V N -0.328 119.549 119.914 -0.061 0.000 2.331 157 V HA -0.120 4.000 4.120 -0.000 0.000 0.242 157 V C 2.524 178.595 176.094 -0.038 0.000 1.034 157 V CA 1.013 63.260 62.300 -0.088 0.000 1.027 157 V CB -1.218 30.499 31.823 -0.177 0.000 0.667 157 V HN -0.011 nan 8.190 nan 0.000 0.457 158 L N 0.996 122.168 121.223 -0.085 0.000 2.079 158 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 158 L C 2.118 178.956 176.870 -0.054 0.000 1.081 158 L CA 1.754 56.518 54.840 -0.127 0.000 0.752 158 L CB -1.071 40.764 42.059 -0.373 0.000 0.896 158 L HN 0.349 nan 8.230 nan 0.000 0.433 159 N N -0.782 117.890 118.700 -0.047 0.000 2.520 159 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 159 N C 1.747 177.257 175.510 0.000 0.000 1.068 159 N CA 0.707 53.742 53.050 -0.025 0.000 0.911 159 N CB -0.048 38.424 38.487 -0.025 0.000 0.961 159 N HN 0.393 nan 8.380 nan 0.000 0.446 160 L N 0.529 121.764 121.223 0.019 0.000 2.395 160 L HA 0.112 4.452 4.340 -0.000 0.000 0.218 160 L C 0.522 177.431 176.870 0.065 0.000 1.130 160 L CA 0.283 55.149 54.840 0.044 0.000 0.826 160 L CB -0.008 42.082 42.059 0.053 0.000 0.941 160 L HN -0.003 nan 8.230 nan 0.000 0.451 161 I N 0.099 120.709 120.570 0.065 0.000 2.379 161 I HA -0.021 4.149 4.170 -0.000 0.000 0.290 161 I C 1.318 177.445 176.117 0.018 0.000 1.063 161 I CA -0.075 61.255 61.300 0.050 0.000 1.351 161 I CB 0.943 38.968 38.000 0.041 0.000 1.410 161 I HN 0.151 nan 8.210 nan 0.000 0.505 162 E N 4.214 124.424 120.200 0.016 0.000 2.026 162 E HA -0.200 4.150 4.350 -0.000 0.000 0.206 162 E C 0.336 176.934 176.600 -0.003 0.000 1.028 162 E CA 1.211 57.615 56.400 0.006 0.000 0.845 162 E CB 0.043 29.747 29.700 0.007 0.000 0.772 162 E HN 0.564 nan 8.360 nan 0.000 0.462 163 Q N 0.576 120.371 119.800 -0.008 0.000 2.296 163 Q HA 0.060 4.400 4.340 -0.000 0.000 0.263 163 Q C -1.841 174.147 176.000 -0.020 0.000 1.026 163 Q CA -1.405 54.389 55.803 -0.015 0.000 0.912 163 Q CB 0.872 29.599 28.738 -0.018 0.000 1.198 163 Q HN 0.066 nan 8.270 nan 0.000 0.407 164 P HA -0.209 nan 4.420 nan 0.000 0.216 164 P C 0.736 178.019 177.300 -0.027 0.000 1.150 164 P CA 1.394 64.480 63.100 -0.024 0.000 0.843 164 P CB 0.458 32.147 31.700 -0.019 0.000 0.787 165 Q N -0.632 119.153 119.800 -0.026 0.000 2.181 165 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 165 Q C 2.101 178.079 176.000 -0.037 0.000 0.980 165 Q CA 1.421 57.208 55.803 -0.028 0.000 0.862 165 Q CB -0.715 28.007 28.738 -0.026 0.000 0.905 165 Q HN 0.320 nan 8.270 nan 0.000 0.429 166 R N 0.206 120.680 120.500 -0.042 0.000 2.153 166 R HA 0.076 4.415 4.340 -0.000 0.000 0.218 166 R C 2.137 178.401 176.300 -0.060 0.000 1.072 166 R CA 0.681 56.746 56.100 -0.059 0.000 0.990 166 R CB -0.090 30.171 30.300 -0.066 0.000 0.889 166 R HN 0.241 nan 8.270 nan 0.000 0.452 167 R N 1.035 121.506 120.500 -0.048 0.000 2.120 167 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 167 R C 1.908 178.183 176.300 -0.042 0.000 1.123 167 R CA 1.285 57.352 56.100 -0.056 0.000 0.975 167 R CB -0.164 30.093 30.300 -0.071 0.000 0.866 167 R HN 0.353 nan 8.270 nan 0.000 0.446 168 E N 0.015 120.198 120.200 -0.029 0.000 2.130 168 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 168 E C 2.001 178.614 176.600 0.021 0.000 0.998 168 E CA 1.855 58.252 56.400 -0.005 0.000 0.806 168 E CB -0.183 29.511 29.700 -0.008 0.000 0.738 168 E HN 0.478 nan 8.360 nan 0.000 0.459 169 T N -0.669 113.882 114.554 -0.005 0.000 2.897 169 T HA -0.123 4.226 4.350 -0.000 0.000 0.271 169 T C 1.593 176.375 174.700 0.136 0.000 1.084 169 T CA 0.803 62.901 62.100 -0.003 0.000 1.123 169 T CB -0.174 68.636 68.868 -0.097 0.000 0.865 169 T HN 0.104 nan 8.240 nan 0.000 0.496 170 L N 0.199 121.527 121.223 0.175 0.000 2.628 170 L HA 0.462 4.801 4.340 -0.000 0.000 0.229 170 L C 0.216 177.263 176.870 0.295 0.000 1.137 170 L CA -0.152 54.885 54.840 0.328 0.000 0.909 170 L CB -0.074 42.131 42.059 0.244 0.000 1.137 170 L HN 0.287 nan 8.230 nan 0.000 0.470 171 I N 0.860 121.580 120.570 0.250 0.000 2.307 171 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 171 I C 0.621 176.883 176.117 0.240 0.000 1.021 171 I CA -0.393 61.014 61.300 0.179 0.000 1.224 171 I CB 1.427 39.496 38.000 0.115 0.000 1.376 171 I HN -0.036 nan 8.210 nan 0.000 0.470 172 A N 5.173 128.093 122.820 0.167 0.000 2.440 172 A HA 0.573 4.893 4.320 -0.000 0.000 0.251 172 A C 0.431 178.217 177.584 0.336 0.000 1.089 172 A CA -0.444 51.754 52.037 0.269 0.000 0.779 172 A CB 0.182 19.236 19.000 0.089 0.000 1.022 172 A HN 0.735 nan 8.150 nan 0.000 0.492 173 K N 2.883 123.469 120.400 0.311 0.000 2.267 173 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 173 K C 0.220 176.955 176.600 0.225 0.000 1.078 173 K CA -0.449 55.981 56.287 0.239 0.000 0.903 173 K CB 0.243 32.824 32.500 0.136 0.000 1.111 173 K HN 0.910 nan 8.250 nan 0.000 0.475 174 R N 1.435 122.041 120.500 0.177 0.000 2.570 174 R HA 0.352 4.692 4.340 -0.000 0.000 0.277 174 R C 0.231 176.427 176.300 -0.174 0.000 1.039 174 R CA 0.714 56.660 56.100 -0.258 0.000 1.065 174 R CB -0.210 29.922 30.300 -0.279 0.000 0.964 174 R HN 1.000 nan 8.270 nan 0.000 0.428 175 C N 0.568 119.720 119.300 -0.246 0.000 3.275 175 C HA 0.709 5.169 4.460 -0.000 0.000 0.373 175 C C -0.952 173.952 174.990 -0.144 0.000 1.934 175 C CA -0.958 57.980 59.018 -0.133 0.000 1.228 175 C CB 1.365 29.064 27.740 -0.068 0.000 2.317 175 C HN 0.898 nan 8.230 nan 0.000 0.437 176 E N -0.512 119.638 120.200 -0.083 0.000 2.308 176 E HA 0.708 5.058 4.350 -0.000 0.000 0.275 176 E C -1.993 174.585 176.600 -0.036 0.000 0.890 176 E CA -0.437 55.926 56.400 -0.062 0.000 0.754 176 E CB 2.380 32.050 29.700 -0.050 0.000 1.207 176 E HN 0.643 nan 8.360 nan 0.000 0.426 177 V N 4.646 124.547 119.914 -0.021 0.000 2.447 177 V HA 0.216 4.335 4.120 -0.000 0.000 0.292 177 V C -0.918 175.180 176.094 0.006 0.000 1.021 177 V CA -0.614 61.683 62.300 -0.006 0.000 0.850 177 V CB 1.653 33.475 31.823 -0.001 0.000 1.005 177 V HN 0.936 nan 8.190 nan 0.000 0.426 178 D N 4.272 124.675 120.400 0.004 0.000 2.689 178 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 178 D C 1.259 177.562 176.300 0.005 0.000 1.148 178 D CA 1.402 55.407 54.000 0.008 0.000 0.656 178 D CB -0.822 39.988 40.800 0.017 0.000 1.050 178 D HN 1.402 nan 8.370 nan 0.000 0.426 179 G N 0.084 108.882 108.800 -0.003 0.000 2.321 179 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.287 179 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.287 179 G C 0.225 175.123 174.900 -0.004 0.000 1.018 179 G CA 1.193 46.289 45.100 -0.007 0.000 0.855 179 G HN 0.642 nan 8.290 nan 0.000 0.507 180 K N 0.175 120.575 120.400 -0.000 0.000 2.316 180 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 180 K C 0.386 176.981 176.600 -0.007 0.000 0.934 180 K CA -0.446 55.848 56.287 0.012 0.000 0.802 180 K CB 1.078 33.601 32.500 0.039 0.000 1.171 180 K HN -0.009 nan 8.250 nan 0.000 0.426 181 T N 2.492 117.041 114.554 -0.008 0.000 2.853 181 T HA 0.490 4.840 4.350 -0.000 0.000 0.298 181 T C -0.402 174.270 174.700 -0.047 0.000 0.978 181 T CA 0.088 62.152 62.100 -0.061 0.000 1.152 181 T CB 0.510 69.344 68.868 -0.056 0.000 0.914 181 T HN 0.637 nan 8.240 nan 0.000 0.539 182 A N 3.289 126.023 122.820 -0.142 0.000 2.498 182 A HA 0.793 5.112 4.320 -0.000 0.000 0.298 182 A C -1.779 175.691 177.584 -0.189 0.000 1.075 182 A CA -0.903 51.096 52.037 -0.063 0.000 0.714 182 A CB 1.352 20.333 19.000 -0.031 0.000 1.299 182 A HN 0.749 nan 8.150 nan 0.000 0.407 183 Y N 0.074 120.423 120.300 0.083 0.000 2.421 183 Y HA 0.590 5.139 4.550 -0.000 0.000 0.339 183 Y C 0.226 176.171 175.900 0.075 0.000 0.996 183 Y CA -0.520 57.653 58.100 0.121 0.000 1.046 183 Y CB 1.959 40.554 38.460 0.225 0.000 1.226 183 Y HN 0.760 nan 8.280 nan 0.000 0.445 184 R N 3.122 123.755 120.500 0.221 0.000 2.265 184 R HA 0.500 4.840 4.340 -0.000 0.000 0.319 184 R C -1.923 174.521 176.300 0.240 0.000 1.006 184 R CA -0.556 55.615 56.100 0.118 0.000 0.880 184 R CB 0.619 30.945 30.300 0.044 0.000 1.077 184 R HN 0.659 nan 8.270 nan 0.000 0.454 185 F N 4.495 124.462 119.950 0.028 0.000 2.646 185 F HA 0.324 4.850 4.527 -0.001 0.000 0.364 185 F C -1.204 174.688 175.800 0.153 0.000 1.137 185 F CA -1.013 57.054 58.000 0.112 0.000 1.085 185 F CB 0.938 40.053 39.000 0.192 0.000 1.331 185 F HN 0.475 nan 8.300 nan 0.000 0.472 186 D N 5.867 126.080 120.400 -0.312 0.000 2.225 186 D HA 0.458 5.097 4.640 -0.000 0.000 0.249 186 D C -0.169 175.867 176.300 -0.439 0.000 1.052 186 D CA 0.143 54.029 54.000 -0.189 0.000 0.909 186 D CB 2.252 43.062 40.800 0.018 0.000 1.186 186 D HN 0.395 nan 8.370 nan 0.000 0.431 187 I N 1.871 122.364 120.570 -0.129 0.000 2.389 187 I HA 0.309 4.478 4.170 -0.000 0.000 0.288 187 I C 0.170 176.363 176.117 0.127 0.000 0.999 187 I CA -0.705 60.554 61.300 -0.069 0.000 1.129 187 I CB 1.246 39.307 38.000 0.101 0.000 1.288 187 I HN -0.040 nan 8.210 nan 0.000 0.444 188 R N 6.542 127.076 120.500 0.056 0.000 2.275 188 R HA 0.448 4.788 4.340 -0.000 0.000 0.326 188 R C 0.622 177.021 176.300 0.165 0.000 0.973 188 R CA -0.521 55.644 56.100 0.110 0.000 0.854 188 R CB 1.544 31.840 30.300 -0.006 0.000 1.156 188 R HN 0.689 nan 8.270 nan 0.000 0.487 189 I N 0.806 121.522 120.570 0.243 0.000 2.286 189 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 189 I C 1.021 177.283 176.117 0.242 0.000 1.115 189 I CA 1.497 62.985 61.300 0.313 0.000 1.392 189 I CB 0.107 38.193 38.000 0.143 0.000 1.065 189 I HN 0.522 nan 8.210 nan 0.000 0.418 190 Q N -0.318 119.562 119.800 0.133 0.000 2.391 190 Q HA 0.467 4.807 4.340 -0.000 0.000 0.279 190 Q C -0.370 175.651 176.000 0.035 0.000 1.028 190 Q CA 0.097 55.947 55.803 0.078 0.000 0.836 190 Q CB 2.197 30.967 28.738 0.054 0.000 1.414 190 Q HN 0.293 nan 8.270 nan 0.000 0.397 191 G N 2.318 111.127 108.800 0.016 0.000 2.508 191 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 191 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 191 G C -0.657 174.227 174.900 -0.026 0.000 1.287 191 G CA -0.095 44.999 45.100 -0.009 0.000 0.916 191 G HN 0.856 nan 8.290 nan 0.000 0.574 192 E N 1.398 121.574 120.200 -0.040 0.000 2.585 192 E HA 0.355 4.705 4.350 -0.000 0.000 0.252 192 E C 1.358 177.917 176.600 -0.068 0.000 0.981 192 E CA 1.101 57.469 56.400 -0.053 0.000 0.943 192 E CB -0.542 29.122 29.700 -0.061 0.000 0.923 192 E HN 2.509 nan 8.360 nan 0.000 0.486 193 G N 3.763 112.523 108.800 -0.068 0.000 2.153 193 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.252 193 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.252 193 G C 0.096 174.941 174.900 -0.093 0.000 0.994 193 G CA 0.407 45.456 45.100 -0.084 0.000 0.698 193 G HN 0.730 nan 8.290 nan 0.000 0.521 194 E N 1.116 121.271 120.200 -0.074 0.000 2.558 194 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 194 E C 0.702 177.191 176.600 -0.186 0.000 0.968 194 E CA 0.527 56.881 56.400 -0.076 0.000 0.939 194 E CB 0.213 29.897 29.700 -0.026 0.000 0.921 194 E HN 0.276 nan 8.360 nan 0.000 0.477 195 T N 3.275 117.642 114.554 -0.311 0.000 2.930 195 T HA 0.073 4.423 4.350 -0.000 0.000 0.306 195 T C -0.033 174.160 174.700 -0.846 0.000 1.045 195 T CA -0.698 61.076 62.100 -0.545 0.000 1.134 195 T CB 0.948 69.407 68.868 -0.680 0.000 0.961 195 T HN 0.262 nan 8.240 nan 0.000 0.545 196 V N 4.167 123.719 119.914 -0.604 0.000 2.529 196 V HA 0.185 4.304 4.120 -0.000 0.000 0.292 196 V C -0.272 175.299 176.094 -0.872 0.000 1.028 196 V CA 0.278 62.216 62.300 -0.604 0.000 1.074 196 V CB -0.607 30.924 31.823 -0.486 0.000 0.958 196 V HN 0.615 nan 8.190 nan 0.000 0.481 197 F N 4.642 124.386 119.950 -0.344 0.000 2.508 197 F HA 0.703 5.230 4.527 -0.000 0.000 0.325 197 F C -0.175 175.465 175.800 -0.267 0.000 1.090 197 F CA -0.934 56.911 58.000 -0.258 0.000 0.945 197 F CB 1.452 40.386 39.000 -0.109 0.000 1.156 197 F HN 0.249 nan 8.300 nan 0.000 0.463 198 F N 0.647 120.801 119.950 0.340 0.000 2.483 198 F HA 0.477 5.004 4.527 -0.001 0.000 0.329 198 F C -0.196 175.706 175.800 0.171 0.000 1.064 198 F CA -1.004 57.155 58.000 0.266 0.000 0.986 198 F CB 1.276 40.484 39.000 0.346 0.000 1.218 198 F HN 0.276 nan 8.300 nan 0.000 0.484 199 D N 1.157 121.766 120.400 0.349 0.000 2.649 199 D HA 0.584 5.224 4.640 -0.000 0.000 0.249 199 D C -1.211 175.157 176.300 0.114 0.000 1.112 199 D CA -0.188 53.852 54.000 0.067 0.000 0.850 199 D CB 1.157 41.986 40.800 0.048 0.000 1.399 199 D HN 0.270 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.938 119.950 -0.020 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.961 58.000 -0.064 0.000 1.383 200 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574