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 3pch_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.442 122.014 120.570 0.003 0.000 2.496 2 I HA 0.216 4.385 4.170 -0.000 0.000 0.285 2 I C 0.357 176.476 176.117 0.003 0.000 1.080 2 I CA 0.055 61.356 61.300 0.003 0.000 1.404 2 I CB 0.198 38.200 38.000 0.003 0.000 1.403 2 I HN 0.265 nan 8.210 nan 0.000 0.539 3 E N 5.968 126.169 120.200 0.002 0.000 2.199 3 E HA 0.401 4.751 4.350 -0.000 0.000 0.265 3 E C -0.647 175.954 176.600 0.002 0.000 0.882 3 E CA -0.914 55.488 56.400 0.002 0.000 0.759 3 E CB 2.620 32.322 29.700 0.002 0.000 1.148 3 E HN 0.203 nan 8.360 nan 0.000 0.412 4 L N 1.555 122.779 121.223 0.003 0.000 2.488 4 L HA 0.368 4.708 4.340 -0.000 0.000 0.249 4 L C 0.487 177.359 176.870 0.002 0.000 1.151 4 L CA -0.572 54.270 54.840 0.003 0.000 0.806 4 L CB 0.194 42.255 42.059 0.004 0.000 1.261 4 L HN 0.453 nan 8.230 nan 0.000 0.484 5 L N 1.677 122.902 121.223 0.002 0.000 2.456 5 L HA 0.188 4.527 4.340 -0.000 0.000 0.272 5 L C -1.853 175.018 176.870 0.002 0.000 1.189 5 L CA -1.566 53.275 54.840 0.002 0.000 0.846 5 L CB -0.123 41.937 42.059 0.001 0.000 1.111 5 L HN 0.477 nan 8.230 nan 0.000 0.475 6 P HA 0.115 nan 4.420 nan 0.000 0.279 6 P C -0.673 176.629 177.300 0.004 0.000 1.239 6 P CA -0.530 62.572 63.100 0.003 0.000 0.789 6 P CB 0.627 32.328 31.700 0.002 0.000 0.933 7 E N 1.529 121.732 120.200 0.006 0.000 2.360 7 E HA 0.071 4.421 4.350 -0.000 0.000 0.269 7 E C -0.485 176.121 176.600 0.010 0.000 1.022 7 E CA -0.269 56.136 56.400 0.009 0.000 0.887 7 E CB 0.341 30.048 29.700 0.013 0.000 0.990 7 E HN 0.350 nan 8.360 nan 0.000 0.426 8 T N 6.327 120.888 114.554 0.011 0.000 2.905 8 T HA 0.068 4.417 4.350 -0.000 0.000 0.299 8 T C -2.192 172.519 174.700 0.017 0.000 1.024 8 T CA -0.784 61.323 62.100 0.011 0.000 1.151 8 T CB 0.305 69.179 68.868 0.010 0.000 0.987 8 T HN 0.420 nan 8.240 nan 0.000 0.535 9 P HA 0.216 nan 4.420 nan 0.000 0.271 9 P C -0.167 177.148 177.300 0.026 0.000 1.216 9 P CA -0.327 62.782 63.100 0.015 0.000 0.771 9 P CB 0.576 32.281 31.700 0.008 0.000 0.864 10 S N 2.348 118.069 115.700 0.034 0.000 2.593 10 S HA 0.226 4.696 4.470 -0.000 0.000 0.269 10 S C -0.468 174.156 174.600 0.040 0.000 1.334 10 S CA -0.240 57.996 58.200 0.059 0.000 1.015 10 S CB -0.058 63.184 63.200 0.070 0.000 0.912 10 S HN 0.322 nan 8.310 nan 0.000 0.541 11 Q N 1.047 120.881 119.800 0.056 0.000 2.418 11 Q HA 0.240 4.580 4.340 -0.000 0.000 0.282 11 Q C -0.580 175.455 176.000 0.058 0.000 1.044 11 Q CA -0.601 55.224 55.803 0.037 0.000 0.813 11 Q CB 1.567 30.318 28.738 0.021 0.000 1.428 11 Q HN 0.783 nan 8.270 nan 0.000 0.402 12 T N 0.031 114.608 114.554 0.039 0.000 2.937 12 T HA 0.157 4.507 4.350 -0.000 0.000 0.316 12 T C 1.247 175.973 174.700 0.043 0.000 1.079 12 T CA 0.847 62.976 62.100 0.048 0.000 1.131 12 T CB 0.539 69.414 68.868 0.013 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.549 13 A N 3.499 126.359 122.820 0.067 0.000 1.969 13 A HA 0.447 4.767 4.320 -0.000 0.000 0.218 13 A C 1.481 179.037 177.584 -0.046 0.000 1.169 13 A CA 1.178 53.216 52.037 0.003 0.000 0.635 13 A CB -1.422 17.590 19.000 0.020 0.000 0.810 13 A HN 2.058 nan 8.150 nan 0.000 0.445 14 G N -1.939 106.834 108.800 -0.045 0.000 2.746 14 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.685 14 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.685 14 G C -1.405 173.389 174.900 -0.177 0.000 1.350 14 G CA -0.220 44.816 45.100 -0.106 0.000 0.837 14 G HN 0.163 nan 8.290 nan 0.000 0.564 15 P HA -0.030 nan 4.420 nan 0.000 0.222 15 P C 0.759 177.821 177.300 -0.396 0.000 1.147 15 P CA 1.511 64.325 63.100 -0.478 0.000 0.790 15 P CB -0.035 31.156 31.700 -0.849 0.000 0.780 16 Y N -1.335 118.974 120.300 0.015 0.000 2.583 16 Y HA 0.163 4.713 4.550 -0.000 0.000 0.294 16 Y C 2.186 178.061 175.900 -0.043 0.000 1.170 16 Y CA -1.098 57.020 58.100 0.030 0.000 1.265 16 Y CB -1.254 37.206 38.460 0.001 0.000 1.119 16 Y HN -0.224 nan 8.280 nan 0.000 0.522 17 V N 0.272 120.133 119.914 -0.088 0.000 2.453 17 V HA -0.377 3.743 4.120 -0.000 0.000 0.252 17 V C 1.860 177.742 176.094 -0.353 0.000 1.068 17 V CA 2.427 64.544 62.300 -0.306 0.000 1.070 17 V CB -0.231 31.335 31.823 -0.428 0.000 0.664 17 V HN 0.545 nan 8.190 nan 0.000 0.461 18 H N 0.500 119.579 119.070 0.015 0.000 2.387 18 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 18 H C 2.274 177.592 175.328 -0.016 0.000 1.099 18 H CA 2.281 58.350 56.048 0.036 0.000 1.315 18 H CB -0.522 29.360 29.762 0.200 0.000 1.380 18 H HN 0.641 nan 8.280 nan 0.000 0.513 19 I N -0.771 119.870 120.570 0.119 0.000 2.264 19 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 19 I C 2.233 178.332 176.117 -0.029 0.000 1.111 19 I CA 2.122 63.446 61.300 0.040 0.000 1.382 19 I CB -0.532 37.488 38.000 0.033 0.000 1.060 19 I HN 0.272 nan 8.210 nan 0.000 0.418 20 G N 1.383 110.132 108.800 -0.085 0.000 2.490 20 G HA2 0.153 4.112 3.960 -0.000 0.000 0.211 20 G HA3 0.153 4.112 3.960 -0.000 0.000 0.211 20 G C 1.568 176.376 174.900 -0.153 0.000 1.159 20 G CA 0.283 45.310 45.100 -0.123 0.000 0.819 20 G HN 0.425 nan 8.290 nan 0.000 0.539 21 L N -0.280 120.794 121.223 -0.249 0.000 2.731 21 L HA 0.503 4.843 4.340 -0.000 0.000 0.240 21 L C 0.981 177.841 176.870 -0.018 0.000 1.120 21 L CA 0.279 54.965 54.840 -0.257 0.000 0.913 21 L CB 0.735 42.261 42.059 -0.888 0.000 1.213 21 L HN 0.223 nan 8.230 nan 0.000 0.515 22 A N -0.204 122.605 122.820 -0.018 0.000 3.422 22 A HA 0.394 4.714 4.320 -0.000 0.000 0.271 22 A C 0.476 177.992 177.584 -0.113 0.000 1.104 22 A CA -0.352 51.660 52.037 -0.043 0.000 0.899 22 A CB 0.087 19.281 19.000 0.324 0.000 1.309 22 A HN 0.036 nan 8.150 nan 0.000 0.580 23 L N 0.428 121.561 121.223 -0.151 0.000 1.997 23 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 23 L C 2.403 179.187 176.870 -0.143 0.000 1.074 23 L CA 2.593 57.367 54.840 -0.110 0.000 0.763 23 L CB -0.596 41.409 42.059 -0.091 0.000 0.890 23 L HN 0.794 nan 8.230 nan 0.000 0.434 24 E N -0.859 119.183 120.200 -0.263 0.000 2.130 24 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 24 E C 2.169 178.651 176.600 -0.196 0.000 0.998 24 E CA 1.198 57.448 56.400 -0.250 0.000 0.806 24 E CB -0.058 29.416 29.700 -0.377 0.000 0.738 24 E HN 0.512 nan 8.360 nan 0.000 0.459 25 A N 0.729 123.410 122.820 -0.231 0.000 1.929 25 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 25 A C 2.261 179.785 177.584 -0.099 0.000 1.176 25 A CA 1.325 53.236 52.037 -0.210 0.000 0.628 25 A CB -0.405 18.479 19.000 -0.194 0.000 0.816 25 A HN 0.341 nan 8.150 nan 0.000 0.444 26 A N -1.396 121.449 122.820 0.041 0.000 2.209 26 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 26 A C 1.760 179.402 177.584 0.096 0.000 1.158 26 A CA 1.281 53.413 52.037 0.157 0.000 0.742 26 A CB -1.102 17.995 19.000 0.161 0.000 0.790 26 A HN 1.935 nan 8.150 nan 0.000 0.472 27 G N -0.756 108.064 108.800 0.033 0.000 2.182 27 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 27 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 27 G C -0.376 174.523 174.900 -0.001 0.000 1.042 27 G CA 0.208 45.318 45.100 0.017 0.000 0.775 27 G HN 0.506 nan 8.290 nan 0.000 0.501 28 N N 0.408 119.098 118.700 -0.016 0.000 2.362 28 N HA 0.643 5.383 4.740 -0.000 0.000 0.299 28 N C -2.339 173.148 175.510 -0.038 0.000 1.170 28 N CA -1.671 51.365 53.050 -0.023 0.000 0.825 28 N CB 1.926 40.401 38.487 -0.019 0.000 1.299 28 N HN 0.102 nan 8.380 nan 0.000 0.502 29 P HA 0.053 nan 4.420 nan 0.000 0.268 29 P C -0.188 177.088 177.300 -0.040 0.000 1.204 29 P CA -0.028 63.053 63.100 -0.033 0.000 0.768 29 P CB 0.203 31.889 31.700 -0.024 0.000 0.842 30 T N 1.428 115.954 114.554 -0.046 0.000 2.881 30 T HA 0.506 4.856 4.350 -0.000 0.000 0.278 30 T C 0.489 175.173 174.700 -0.027 0.000 0.982 30 T CA -0.826 61.244 62.100 -0.050 0.000 0.989 30 T CB 1.207 70.033 68.868 -0.070 0.000 1.058 30 T HN 0.302 nan 8.240 nan 0.000 0.529 31 R N 0.091 120.581 120.500 -0.017 0.000 2.607 31 R HA 0.346 4.685 4.340 -0.000 0.000 0.261 31 R C 0.959 177.264 176.300 0.010 0.000 1.051 31 R CA -0.885 55.213 56.100 -0.003 0.000 1.110 31 R CB 0.342 30.643 30.300 0.002 0.000 1.158 31 R HN 0.635 nan 8.270 nan 0.000 0.543 32 D N 1.031 121.440 120.400 0.016 0.000 2.133 32 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 32 D C -0.102 176.224 176.300 0.043 0.000 1.001 32 D CA 1.790 55.806 54.000 0.026 0.000 0.844 32 D CB 0.291 41.107 40.800 0.026 0.000 0.944 32 D HN 0.361 nan 8.370 nan 0.000 0.447 33 Q N 0.287 120.120 119.800 0.054 0.000 2.330 33 Q HA 0.335 4.675 4.340 -0.000 0.000 0.269 33 Q C -0.802 175.257 176.000 0.098 0.000 1.022 33 Q CA -0.578 55.278 55.803 0.089 0.000 0.796 33 Q CB 2.390 31.190 28.738 0.104 0.000 1.271 33 Q HN -0.037 nan 8.270 nan 0.000 0.450 34 E N 2.364 122.644 120.200 0.133 0.000 2.266 34 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 34 E C -0.716 176.043 176.600 0.264 0.000 0.879 34 E CA -0.739 55.751 56.400 0.149 0.000 0.762 34 E CB 2.310 32.063 29.700 0.089 0.000 1.199 34 E HN 0.551 nan 8.360 nan 0.000 0.422 35 I N 2.353 123.086 120.570 0.271 0.000 2.322 35 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 35 I C 0.323 176.741 176.117 0.501 0.000 1.060 35 I CA -0.241 61.259 61.300 0.334 0.000 1.309 35 I CB 0.631 38.731 38.000 0.167 0.000 1.415 35 I HN 0.259 nan 8.210 nan 0.000 0.492 36 W N 6.031 127.436 121.300 0.176 0.000 3.810 36 W HA 0.188 4.848 4.660 -0.001 0.000 0.395 36 W C 0.459 177.037 176.519 0.099 0.000 1.216 36 W CA -0.506 56.914 57.345 0.125 0.000 0.895 36 W CB 1.260 30.793 29.460 0.122 0.000 2.031 36 W HN 0.529 nan 8.180 nan 0.000 0.639 37 N N 1.695 119.966 118.700 -0.714 0.000 2.362 37 N HA 0.012 4.752 4.740 -0.000 0.000 0.204 37 N C -0.281 175.201 175.510 -0.047 0.000 1.166 37 N CA 0.156 52.898 53.050 -0.512 0.000 0.831 37 N CB -0.127 37.910 38.487 -0.751 0.000 1.008 37 N HN 0.211 nan 8.380 nan 0.000 0.472 38 R N 0.408 120.943 120.500 0.058 0.000 2.396 38 R HA 0.308 4.648 4.340 -0.000 0.000 0.292 38 R C 0.155 176.500 176.300 0.074 0.000 1.240 38 R CA -0.421 55.759 56.100 0.134 0.000 1.270 38 R CB 0.241 30.613 30.300 0.120 0.000 1.108 38 R HN -0.022 nan 8.270 nan 0.000 0.573 39 L N 1.595 122.841 121.223 0.038 0.000 2.156 39 L HA 0.195 4.535 4.340 -0.000 0.000 0.208 39 L C 0.830 177.655 176.870 -0.076 0.000 1.095 39 L CA 1.261 56.042 54.840 -0.099 0.000 0.770 39 L CB -0.111 41.848 42.059 -0.167 0.000 0.914 39 L HN 0.499 nan 8.230 nan 0.000 0.439 40 A N -0.883 122.018 122.820 0.136 0.000 2.350 40 A HA 0.554 4.874 4.320 -0.000 0.000 0.324 40 A C -0.176 177.537 177.584 0.215 0.000 1.118 40 A CA -0.667 51.515 52.037 0.242 0.000 0.783 40 A CB 0.797 19.951 19.000 0.255 0.000 1.236 40 A HN 0.024 nan 8.150 nan 0.000 0.457 41 K N 2.097 122.615 120.400 0.198 0.000 2.098 41 K HA 0.303 4.623 4.320 -0.000 0.000 0.257 41 K C -1.823 174.910 176.600 0.221 0.000 0.999 41 K CA -1.749 54.628 56.287 0.151 0.000 0.924 41 K CB 0.913 33.470 32.500 0.095 0.000 1.028 41 K HN 0.304 nan 8.250 nan 0.000 0.466 42 P HA -0.219 nan 4.420 nan 0.000 0.217 42 P C -0.107 177.144 177.300 -0.081 0.000 1.151 42 P CA 1.527 64.582 63.100 -0.076 0.000 0.849 42 P CB 0.052 31.709 31.700 -0.072 0.000 0.787 43 D N -1.854 118.565 120.400 0.032 0.000 2.323 43 D HA 0.198 4.838 4.640 -0.000 0.000 0.239 43 D C 0.256 176.625 176.300 0.114 0.000 1.129 43 D CA -0.264 53.763 54.000 0.046 0.000 0.865 43 D CB -0.368 40.450 40.800 0.030 0.000 0.913 43 D HN 0.054 nan 8.370 nan 0.000 0.517 44 A N 1.708 124.670 122.820 0.236 0.000 2.309 44 A HA 0.470 4.790 4.320 -0.000 0.000 0.298 44 A C -2.155 175.533 177.584 0.173 0.000 1.165 44 A CA -1.559 50.588 52.037 0.184 0.000 0.821 44 A CB 0.474 19.579 19.000 0.175 0.000 1.102 44 A HN 0.106 nan 8.150 nan 0.000 0.500 45 P HA 0.433 nan 4.420 nan 0.000 0.269 45 P C 0.402 177.609 177.300 -0.156 0.000 1.209 45 P CA 1.076 64.153 63.100 -0.039 0.000 0.776 45 P CB 0.924 32.581 31.700 -0.072 0.000 0.876 46 G N 1.199 109.924 108.800 -0.126 0.000 2.408 46 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.682 46 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.682 46 G C -1.362 173.467 174.900 -0.118 0.000 1.303 46 G CA -0.788 44.195 45.100 -0.195 0.000 0.966 46 G HN 0.656 nan 8.290 nan 0.000 0.560 47 E N 0.480 120.598 120.200 -0.135 0.000 2.105 47 E HA 0.261 4.611 4.350 -0.000 0.000 0.285 47 E C 0.038 176.605 176.600 -0.053 0.000 1.055 47 E CA -0.545 55.827 56.400 -0.047 0.000 0.843 47 E CB 0.052 29.720 29.700 -0.053 0.000 1.067 47 E HN 0.477 nan 8.360 nan 0.000 0.398 48 H N 5.601 124.666 119.070 -0.008 0.000 2.929 48 H HA 0.157 4.713 4.556 -0.000 0.000 0.317 48 H C 0.420 175.782 175.328 0.057 0.000 1.031 48 H CA 0.331 56.399 56.048 0.035 0.000 1.466 48 H CB 0.385 30.175 29.762 0.046 0.000 1.482 48 H HN 0.489 nan 8.280 nan 0.000 0.561 49 I N 0.794 121.460 120.570 0.159 0.000 3.074 49 I HA 0.421 4.591 4.170 -0.000 0.000 0.310 49 I C -1.456 174.763 176.117 0.171 0.000 1.153 49 I CA -1.391 60.014 61.300 0.176 0.000 0.993 49 I CB 2.472 40.636 38.000 0.274 0.000 1.237 49 I HN 0.243 nan 8.210 nan 0.000 0.443 50 L N 4.373 125.679 121.223 0.139 0.000 2.322 50 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 50 L C -1.453 175.483 176.870 0.110 0.000 1.014 50 L CA -0.331 54.539 54.840 0.051 0.000 0.815 50 L CB 1.572 43.638 42.059 0.011 0.000 1.247 50 L HN 0.617 nan 8.230 nan 0.000 0.421 51 L N 6.388 127.655 121.223 0.073 0.000 2.346 51 L HA 0.698 5.038 4.340 -0.000 0.000 0.274 51 L C -0.902 175.898 176.870 -0.118 0.000 1.007 51 L CA -0.887 54.033 54.840 0.133 0.000 0.818 51 L CB 1.850 44.095 42.059 0.310 0.000 1.284 51 L HN 0.590 nan 8.230 nan 0.000 0.424 52 L N 0.412 121.422 121.223 -0.355 0.000 2.518 52 L HA 1.038 5.378 4.340 -0.000 0.000 0.257 52 L C -0.891 175.383 176.870 -0.993 0.000 0.980 52 L CA -0.191 54.166 54.840 -0.805 0.000 0.837 52 L CB 1.597 43.404 42.059 -0.421 0.000 1.410 52 L HN 0.684 nan 8.230 nan 0.000 0.410 53 G N 1.218 109.129 108.800 -1.480 0.000 2.506 53 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 53 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 53 G C -2.106 172.422 174.900 -0.620 0.000 1.425 53 G CA -0.558 44.048 45.100 -0.824 0.000 0.788 53 G HN 0.741 nan 8.290 nan 0.000 0.490 54 Q N -1.000 118.705 119.800 -0.158 0.000 2.387 54 Q HA 0.673 5.013 4.340 -0.000 0.000 0.273 54 Q C -1.096 174.906 176.000 0.003 0.000 1.089 54 Q CA -0.985 54.749 55.803 -0.115 0.000 0.824 54 Q CB 3.270 31.863 28.738 -0.242 0.000 1.367 54 Q HN 0.366 nan 8.270 nan 0.000 0.443 55 V N 2.145 122.012 119.914 -0.079 0.000 2.448 55 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 55 V C -1.313 174.674 176.094 -0.178 0.000 1.025 55 V CA -0.730 61.589 62.300 0.031 0.000 0.859 55 V CB 0.620 32.526 31.823 0.138 0.000 0.988 55 V HN 0.608 nan 8.190 nan 0.000 0.431 56 Y N 2.272 122.621 120.300 0.080 0.000 2.468 56 Y HA 0.595 5.144 4.550 -0.000 0.000 0.342 56 Y C 0.299 176.232 175.900 0.055 0.000 1.021 56 Y CA -1.310 56.826 58.100 0.060 0.000 1.079 56 Y CB 1.393 39.867 38.460 0.022 0.000 1.226 56 Y HN 0.805 nan 8.280 nan 0.000 0.460 57 D N -0.251 120.270 120.400 0.201 0.000 2.506 57 D HA 0.222 4.862 4.640 -0.000 0.000 0.272 57 D C 1.398 177.747 176.300 0.081 0.000 1.214 57 D CA -0.509 53.564 54.000 0.121 0.000 1.067 57 D CB 0.513 41.378 40.800 0.108 0.000 1.117 57 D HN 0.663 nan 8.370 nan 0.000 0.578 58 G N -0.915 107.912 108.800 0.045 0.000 2.498 58 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.219 58 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.219 58 G C 0.968 175.845 174.900 -0.038 0.000 1.119 58 G CA 0.229 45.336 45.100 0.011 0.000 0.766 58 G HN 0.486 nan 8.290 nan 0.000 0.552 59 N N 0.230 118.880 118.700 -0.083 0.000 2.299 59 N HA 0.094 4.834 4.740 -0.000 0.000 0.187 59 N C 1.661 176.922 175.510 -0.416 0.000 1.099 59 N CA 0.871 53.771 53.050 -0.249 0.000 0.867 59 N CB 0.544 38.881 38.487 -0.250 0.000 0.974 59 N HN 0.378 nan 8.380 nan 0.000 0.477 60 G N 0.679 109.357 108.800 -0.203 0.000 2.141 60 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 60 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 60 G C -0.393 174.567 174.900 0.100 0.000 0.982 60 G CA -0.124 44.929 45.100 -0.078 0.000 0.662 60 G HN 0.527 nan 8.290 nan 0.000 0.527 61 H N -0.611 118.584 119.070 0.209 0.000 2.467 61 H HA 0.584 5.139 4.556 -0.000 0.000 0.331 61 H C 0.965 176.353 175.328 0.100 0.000 1.120 61 H CA -1.044 55.095 56.048 0.151 0.000 1.270 61 H CB 1.237 31.049 29.762 0.083 0.000 1.466 61 H HN 0.161 nan 8.280 nan 0.000 0.504 62 L N 2.695 123.996 121.223 0.130 0.000 2.485 62 L HA -0.007 4.333 4.340 -0.000 0.000 0.275 62 L C -0.245 176.635 176.870 0.017 0.000 1.207 62 L CA -0.161 54.625 54.840 -0.090 0.000 0.855 62 L CB 0.505 42.514 42.059 -0.083 0.000 1.114 62 L HN 0.419 nan 8.230 nan 0.000 0.485 63 V N 5.294 125.206 119.914 -0.002 0.000 2.270 63 V HA 0.193 4.313 4.120 -0.000 0.000 0.263 63 V C 1.040 177.201 176.094 0.111 0.000 1.066 63 V CA -0.287 62.055 62.300 0.069 0.000 0.857 63 V CB 0.704 32.573 31.823 0.077 0.000 1.099 63 V HN 0.708 nan 8.190 nan 0.000 0.476 64 R N 1.779 122.362 120.500 0.138 0.000 2.307 64 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 64 R C 0.506 177.037 176.300 0.385 0.000 1.000 64 R CA 0.783 57.019 56.100 0.227 0.000 1.023 64 R CB 0.142 30.569 30.300 0.213 0.000 0.908 64 R HN 0.817 nan 8.270 nan 0.000 0.473 65 D N -0.478 120.118 120.400 0.328 0.000 2.593 65 D HA -0.009 4.631 4.640 -0.000 0.000 0.241 65 D C -0.183 176.348 176.300 0.386 0.000 1.257 65 D CA -0.413 53.866 54.000 0.466 0.000 0.828 65 D CB 0.101 41.065 40.800 0.273 0.000 1.049 65 D HN -0.054 nan 8.370 nan 0.000 0.490 66 S N -0.218 115.678 115.700 0.326 0.000 2.592 66 S HA 0.525 4.995 4.470 -0.000 0.000 0.271 66 S C -0.374 174.427 174.600 0.335 0.000 1.326 66 S CA -0.892 57.467 58.200 0.265 0.000 1.024 66 S CB 0.900 64.209 63.200 0.182 0.000 0.921 66 S HN 0.237 nan 8.310 nan 0.000 0.527 67 F N 2.061 122.080 119.950 0.115 0.000 2.518 67 F HA 0.713 5.240 4.527 -0.000 0.000 0.323 67 F C -1.797 174.068 175.800 0.107 0.000 1.129 67 F CA -1.238 56.811 58.000 0.082 0.000 0.920 67 F CB 1.036 40.024 39.000 -0.021 0.000 1.160 67 F HN 0.524 nan 8.300 nan 0.000 0.440 68 L N 5.126 125.898 121.223 -0.751 0.000 2.362 68 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 68 L C -0.927 175.408 176.870 -0.891 0.000 1.002 68 L CA -0.548 53.882 54.840 -0.684 0.000 0.818 68 L CB 2.196 43.850 42.059 -0.675 0.000 1.298 68 L HN 0.543 nan 8.230 nan 0.000 0.420 69 E N 1.807 121.707 120.200 -0.499 0.000 2.210 69 E HA 0.672 5.022 4.350 -0.000 0.000 0.266 69 E C -1.185 175.262 176.600 -0.255 0.000 0.883 69 E CA -0.851 55.309 56.400 -0.401 0.000 0.761 69 E CB 2.893 32.541 29.700 -0.085 0.000 1.156 69 E HN 0.416 nan 8.360 nan 0.000 0.412 70 V N -0.159 119.527 119.914 -0.381 0.000 2.769 70 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 70 V C -1.065 175.105 176.094 0.127 0.000 1.061 70 V CA -0.834 61.389 62.300 -0.128 0.000 0.931 70 V CB 2.113 33.824 31.823 -0.185 0.000 1.010 70 V HN 0.845 nan 8.190 nan 0.000 0.433 71 W N 5.521 126.852 121.300 0.053 0.000 3.036 71 W HA 0.626 5.286 4.660 0.000 0.000 0.337 71 W C -1.426 175.245 176.519 0.253 0.000 1.055 71 W CA -0.440 57.036 57.345 0.218 0.000 1.248 71 W CB 2.035 31.646 29.460 0.251 0.000 1.335 71 W HN 1.036 nan 8.180 nan 0.000 0.446 72 Q N 3.790 123.561 119.800 -0.048 0.000 2.501 72 Q HA 0.805 5.145 4.340 -0.000 0.000 0.288 72 Q C -1.341 174.346 176.000 -0.522 0.000 1.051 72 Q CA -0.939 54.751 55.803 -0.189 0.000 0.788 72 Q CB 2.125 30.817 28.738 -0.076 0.000 1.469 72 Q HN 0.352 nan 8.270 nan 0.000 0.416 73 A N 1.149 123.427 122.820 -0.903 0.000 2.287 73 A HA 0.464 4.784 4.320 -0.000 0.000 0.273 73 A C -0.357 176.924 177.584 -0.505 0.000 1.091 73 A CA -0.028 51.417 52.037 -0.987 0.000 0.817 73 A CB 0.092 18.489 19.000 -1.005 0.000 1.069 73 A HN 0.881 nan 8.150 nan 0.000 0.492 74 D N -0.141 119.944 120.400 -0.524 0.000 2.414 74 D HA 0.383 5.023 4.640 -0.000 0.000 0.259 74 D C 1.138 177.068 176.300 -0.618 0.000 1.269 74 D CA 0.171 53.636 54.000 -0.892 0.000 1.028 74 D CB 0.170 40.542 40.800 -0.714 0.000 1.093 74 D HN 0.457 nan 8.370 nan 0.000 0.545 75 A N -0.283 122.186 122.820 -0.585 0.000 2.024 75 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 75 A C 1.702 179.111 177.584 -0.290 0.000 1.164 75 A CA 1.302 53.104 52.037 -0.391 0.000 0.643 75 A CB -0.794 18.004 19.000 -0.338 0.000 0.806 75 A HN 0.523 nan 8.150 nan 0.000 0.451 76 N N -0.772 117.765 118.700 -0.272 0.000 2.467 76 N HA 0.120 4.859 4.740 -0.000 0.000 0.184 76 N C 1.087 176.477 175.510 -0.200 0.000 1.106 76 N CA 1.071 54.002 53.050 -0.199 0.000 0.892 76 N CB 0.074 38.465 38.487 -0.161 0.000 0.969 76 N HN 0.657 nan 8.380 nan 0.000 0.454 77 G N 0.585 109.222 108.800 -0.271 0.000 2.149 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 77 G C -0.277 174.442 174.900 -0.301 0.000 1.018 77 G CA -0.198 44.726 45.100 -0.293 0.000 0.728 77 G HN 0.375 nan 8.290 nan 0.000 0.508 78 E N -0.545 119.471 120.200 -0.306 0.000 2.171 78 E HA 0.488 4.837 4.350 -0.000 0.000 0.271 78 E C -0.733 175.701 176.600 -0.276 0.000 0.916 78 E CA -0.934 55.339 56.400 -0.212 0.000 0.774 78 E CB 0.899 30.534 29.700 -0.110 0.000 1.128 78 E HN 0.248 nan 8.360 nan 0.000 0.403 79 Y N 2.368 122.600 120.300 -0.114 0.000 2.452 79 Y HA 0.065 4.615 4.550 0.000 0.000 0.348 79 Y C 0.294 176.170 175.900 -0.039 0.000 0.985 79 Y CA -0.423 57.559 58.100 -0.195 0.000 1.214 79 Y CB 0.754 39.083 38.460 -0.219 0.000 1.136 79 Y HN 0.204 nan 8.280 nan 0.000 0.523 80 Q N 4.070 123.938 119.800 0.114 0.000 2.490 80 Q HA 0.050 4.390 4.340 -0.000 0.000 0.226 80 Q C 0.456 176.616 176.000 0.266 0.000 1.132 80 Q CA -0.173 55.733 55.803 0.171 0.000 0.928 80 Q CB 0.699 29.548 28.738 0.184 0.000 1.299 80 Q HN 0.805 nan 8.270 nan 0.000 0.528 81 D N 0.375 120.977 120.400 0.337 0.000 2.289 81 D HA -0.064 4.576 4.640 -0.000 0.000 0.207 81 D C 0.242 176.710 176.300 0.279 0.000 0.966 81 D CA 0.104 54.363 54.000 0.432 0.000 0.868 81 D CB 0.249 41.289 40.800 0.400 0.000 0.943 81 D HN 0.268 nan 8.370 nan 0.000 0.514 82 A N 0.739 123.678 122.820 0.198 0.000 2.666 82 A HA 0.173 4.493 4.320 -0.000 0.000 0.301 82 A C -0.808 176.866 177.584 0.150 0.000 1.470 82 A CA -0.523 51.604 52.037 0.150 0.000 1.159 82 A CB -1.212 17.848 19.000 0.101 0.000 1.116 82 A HN 0.279 nan 8.150 nan 0.000 0.548 83 Y N 3.564 123.915 120.300 0.085 0.000 2.496 83 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 83 Y C 0.181 176.119 175.900 0.064 0.000 1.080 83 Y CA 0.645 58.795 58.100 0.084 0.000 1.355 83 Y CB 0.262 38.773 38.460 0.084 0.000 1.193 83 Y HN 0.697 nan 8.280 nan 0.000 0.523 84 N N 5.812 124.309 118.700 -0.338 0.000 2.493 84 N HA 0.119 4.858 4.740 -0.000 0.000 0.279 84 N C -0.169 175.182 175.510 -0.266 0.000 1.082 84 N CA -0.484 52.475 53.050 -0.152 0.000 0.963 84 N CB 1.208 39.670 38.487 -0.042 0.000 1.627 84 N HN 0.806 nan 8.380 nan 0.000 0.499 85 L N 1.839 122.993 121.223 -0.116 0.000 2.353 85 L HA -0.054 4.286 4.340 -0.000 0.000 0.220 85 L C 1.630 178.473 176.870 -0.044 0.000 1.133 85 L CA 1.039 55.841 54.840 -0.064 0.000 0.798 85 L CB 0.004 42.093 42.059 0.051 0.000 0.922 85 L HN 0.605 nan 8.230 nan 0.000 0.445 86 E N -0.248 119.930 120.200 -0.037 0.000 2.158 86 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 86 E C 0.405 176.993 176.600 -0.021 0.000 0.982 86 E CA -0.075 56.316 56.400 -0.015 0.000 0.823 86 E CB 0.148 29.847 29.700 -0.001 0.000 0.766 86 E HN 0.461 nan 8.360 nan 0.000 0.468 87 N N 0.437 119.107 118.700 -0.050 0.000 2.374 87 N HA -0.050 4.690 4.740 -0.000 0.000 0.241 87 N C 0.483 175.989 175.510 -0.008 0.000 1.262 87 N CA 0.400 53.430 53.050 -0.033 0.000 0.880 87 N CB 0.785 39.228 38.487 -0.073 0.000 1.105 87 N HN 0.062 nan 8.380 nan 0.000 0.438 88 A N 1.132 123.978 122.820 0.043 0.000 1.929 88 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 88 A C 0.406 178.082 177.584 0.155 0.000 1.176 88 A CA 0.972 53.061 52.037 0.087 0.000 0.628 88 A CB -0.152 18.903 19.000 0.092 0.000 0.816 88 A HN 0.591 nan 8.150 nan 0.000 0.444 89 F N -0.036 119.892 119.950 -0.036 0.000 2.569 89 F HA 0.546 5.073 4.527 -0.000 0.000 0.312 89 F C -1.494 174.271 175.800 -0.057 0.000 1.109 89 F CA -1.316 56.655 58.000 -0.049 0.000 0.919 89 F CB 1.489 40.446 39.000 -0.071 0.000 1.211 89 F HN -0.038 nan 8.300 nan 0.000 0.446 90 N N 3.456 121.571 118.700 -0.975 0.000 2.314 90 N HA 0.193 4.933 4.740 -0.000 0.000 0.294 90 N C -0.146 174.685 175.510 -1.131 0.000 1.029 90 N CA -0.400 52.214 53.050 -0.726 0.000 0.845 90 N CB 2.196 40.404 38.487 -0.465 0.000 1.321 90 N HN 0.609 nan 8.380 nan 0.000 0.481 91 S N 0.760 116.149 115.700 -0.519 0.000 2.453 91 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 91 S C 0.314 175.025 174.600 0.185 0.000 1.005 91 S CA 0.678 58.727 58.200 -0.252 0.000 0.949 91 S CB -0.050 62.967 63.200 -0.304 0.000 0.774 91 S HN 0.510 nan 8.310 nan 0.000 0.510 92 F N 0.721 120.845 119.950 0.290 0.000 2.458 92 F HA 0.663 5.190 4.527 -0.000 0.000 0.330 92 F C 0.365 176.307 175.800 0.237 0.000 1.082 92 F CA -0.360 57.883 58.000 0.404 0.000 0.995 92 F CB 1.351 40.610 39.000 0.432 0.000 1.170 92 F HN 0.018 nan 8.300 nan 0.000 0.478 93 G N 4.297 112.703 108.800 -0.658 0.000 2.660 93 G HA2 0.655 4.615 3.960 -0.000 0.000 0.290 93 G HA3 0.655 4.615 3.960 -0.000 0.000 0.290 93 G C -1.969 172.437 174.900 -0.823 0.000 1.432 93 G CA -1.122 43.666 45.100 -0.520 0.000 0.807 93 G HN 0.647 nan 8.290 nan 0.000 0.485 94 R N -0.572 119.619 120.500 -0.515 0.000 2.698 94 R HA 0.815 5.155 4.340 -0.000 0.000 0.275 94 R C -1.305 174.474 176.300 -0.868 0.000 1.001 94 R CA -0.781 55.006 56.100 -0.523 0.000 0.896 94 R CB 2.350 32.624 30.300 -0.043 0.000 1.218 94 R HN 0.638 nan 8.270 nan 0.000 0.462 95 T N -0.319 113.743 114.554 -0.820 0.000 2.769 95 T HA 0.794 5.144 4.350 -0.000 0.000 0.306 95 T C -1.846 172.715 174.700 -0.232 0.000 1.400 95 T CA -0.319 61.284 62.100 -0.829 0.000 1.007 95 T CB 1.986 70.547 68.868 -0.512 0.000 1.392 95 T HN 0.770 nan 8.240 nan 0.000 0.500 96 A N 1.018 123.916 122.820 0.129 0.000 2.610 96 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 96 A C -0.292 177.492 177.584 0.334 0.000 1.086 96 A CA -0.434 51.810 52.037 0.345 0.000 0.677 96 A CB 1.125 20.525 19.000 0.667 0.000 1.278 96 A HN 1.143 nan 8.150 nan 0.000 0.414 97 T N -0.094 114.651 114.554 0.318 0.000 2.845 97 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 97 T C 0.529 175.267 174.700 0.063 0.000 0.980 97 T CA 0.283 62.533 62.100 0.249 0.000 1.071 97 T CB 0.591 69.619 68.868 0.266 0.000 0.941 97 T HN 1.539 nan 8.240 nan 0.000 0.487 98 T N 1.064 115.627 114.554 0.014 0.000 2.946 98 T HA 0.127 4.476 4.350 -0.000 0.000 0.311 98 T C 0.638 175.334 174.700 -0.006 0.000 1.063 98 T CA -0.575 61.460 62.100 -0.109 0.000 1.139 98 T CB -0.105 68.749 68.868 -0.023 0.000 0.994 98 T HN 0.429 nan 8.240 nan 0.000 0.547 99 F N 1.330 121.299 119.950 0.032 0.000 2.451 99 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 99 F C 1.947 177.760 175.800 0.021 0.000 1.101 99 F CA 0.135 58.147 58.000 0.020 0.000 1.436 99 F CB -0.721 38.277 39.000 -0.003 0.000 1.074 99 F HN 0.697 nan 8.300 nan 0.000 0.553 100 D N 0.317 120.809 120.400 0.154 0.000 2.435 100 D HA 0.063 4.703 4.640 -0.000 0.000 0.257 100 D C 2.229 178.568 176.300 0.065 0.000 1.290 100 D CA 0.794 54.851 54.000 0.094 0.000 0.994 100 D CB -1.021 39.819 40.800 0.066 0.000 1.014 100 D HN 0.085 nan 8.370 nan 0.000 0.378 101 A N 0.281 123.127 122.820 0.043 0.000 1.940 101 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 101 A C 1.997 179.590 177.584 0.015 0.000 1.176 101 A CA 2.683 54.734 52.037 0.023 0.000 0.631 101 A CB -1.271 17.736 19.000 0.012 0.000 0.814 101 A HN 0.974 nan 8.150 nan 0.000 0.446 102 G N -0.970 107.849 108.800 0.032 0.000 2.182 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 102 G C -0.150 174.756 174.900 0.009 0.000 1.042 102 G CA 0.567 45.689 45.100 0.037 0.000 0.775 102 G HN 0.847 nan 8.290 nan 0.000 0.501 103 E N 0.019 120.219 120.200 0.000 0.000 2.222 103 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 103 E C 0.642 177.238 176.600 -0.007 0.000 0.884 103 E CA -1.421 54.927 56.400 -0.086 0.000 0.764 103 E CB 1.230 30.849 29.700 -0.135 0.000 1.169 103 E HN 0.416 nan 8.360 nan 0.000 0.413 104 W N 2.515 123.820 121.300 0.009 0.000 2.576 104 W HA 0.680 5.340 4.660 0.000 0.000 0.360 104 W C -0.863 175.640 176.519 -0.028 0.000 1.109 104 W CA -0.883 56.459 57.345 -0.006 0.000 1.237 104 W CB 0.659 30.107 29.460 -0.020 0.000 1.369 104 W HN 0.548 nan 8.180 nan 0.000 0.609 105 T N -0.336 114.401 114.554 0.305 0.000 2.903 105 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 105 T C -1.774 173.004 174.700 0.130 0.000 1.093 105 T CA -0.781 61.378 62.100 0.099 0.000 1.002 105 T CB 2.262 71.100 68.868 -0.049 0.000 1.127 105 T HN 0.518 nan 8.240 nan 0.000 0.488 106 L N 1.739 122.959 121.223 -0.005 0.000 2.455 106 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 106 L C -1.324 175.416 176.870 -0.217 0.000 0.968 106 L CA -0.463 54.351 54.840 -0.044 0.000 0.827 106 L CB 2.077 44.206 42.059 0.117 0.000 1.317 106 L HN 0.868 nan 8.230 nan 0.000 0.407 107 H N 3.216 122.331 119.070 0.074 0.000 2.638 107 H HA 0.564 5.119 4.556 -0.000 0.000 0.317 107 H C -0.664 174.728 175.328 0.107 0.000 1.006 107 H CA -0.314 55.797 56.048 0.105 0.000 1.222 107 H CB 1.910 31.735 29.762 0.105 0.000 1.419 107 H HN 0.625 nan 8.280 nan 0.000 0.489 108 T N 1.585 116.257 114.554 0.196 0.000 2.618 108 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 108 T C -0.992 173.743 174.700 0.058 0.000 1.093 108 T CA -0.468 61.734 62.100 0.170 0.000 1.061 108 T CB 1.283 70.250 68.868 0.165 0.000 1.498 108 T HN 0.366 nan 8.240 nan 0.000 0.494 109 V N 0.388 120.294 119.914 -0.012 0.000 2.864 109 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 109 V C -0.315 175.667 176.094 -0.187 0.000 1.073 109 V CA -1.052 61.117 62.300 -0.218 0.000 0.956 109 V CB 1.509 33.062 31.823 -0.450 0.000 1.023 109 V HN 0.939 nan 8.190 nan 0.000 0.435 110 K N 4.494 124.744 120.400 -0.249 0.000 2.412 110 K HA 0.356 4.676 4.320 -0.000 0.000 0.284 110 K C -2.296 174.086 176.600 -0.364 0.000 1.046 110 K CA -1.419 54.642 56.287 -0.377 0.000 0.999 110 K CB 0.628 32.839 32.500 -0.481 0.000 0.941 110 K HN 0.692 nan 8.250 nan 0.000 0.474 111 P HA 0.043 nan 4.420 nan 0.000 0.271 111 P C -0.200 176.906 177.300 -0.322 0.000 1.218 111 P CA -0.289 62.609 63.100 -0.336 0.000 0.780 111 P CB 0.915 32.433 31.700 -0.303 0.000 0.901 112 G N 1.184 109.786 108.800 -0.330 0.000 2.528 112 G HA2 0.374 4.334 3.960 -0.000 0.000 0.289 112 G HA3 0.374 4.334 3.960 -0.000 0.000 0.289 112 G C -0.448 174.324 174.900 -0.213 0.000 1.192 112 G CA -0.612 44.338 45.100 -0.250 0.000 0.921 112 G HN 0.365 nan 8.290 nan 0.000 0.512 113 V N 0.069 119.903 119.914 -0.133 0.000 2.740 113 V HA 0.321 4.441 4.120 -0.000 0.000 0.303 113 V C 0.662 176.714 176.094 -0.070 0.000 1.054 113 V CA -0.040 62.219 62.300 -0.068 0.000 1.106 113 V CB 1.013 32.820 31.823 -0.027 0.000 0.957 113 V HN 0.752 nan 8.190 nan 0.000 0.486 114 V N 2.931 122.837 119.914 -0.013 0.000 2.735 114 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 114 V C -0.355 175.779 176.094 0.067 0.000 1.061 114 V CA -1.079 61.233 62.300 0.021 0.000 0.913 114 V CB 2.110 33.961 31.823 0.047 0.000 1.005 114 V HN 0.727 nan 8.190 nan 0.000 0.428 115 N N 3.686 122.415 118.700 0.048 0.000 2.524 115 N HA 0.346 5.086 4.740 -0.000 0.000 0.283 115 N C -0.086 175.450 175.510 0.044 0.000 1.142 115 N CA -0.205 52.869 53.050 0.039 0.000 0.984 115 N CB 1.075 39.576 38.487 0.023 0.000 1.155 115 N HN 1.058 nan 8.380 nan 0.000 0.467 116 N N -0.180 118.534 118.700 0.024 0.000 2.364 116 N HA 0.218 4.958 4.740 -0.000 0.000 0.264 116 N C 0.783 176.295 175.510 0.004 0.000 1.263 116 N CA -0.265 52.788 53.050 0.005 0.000 0.959 116 N CB -0.082 38.394 38.487 -0.017 0.000 1.204 116 N HN 0.396 nan 8.380 nan 0.000 0.550 117 A N -0.415 122.401 122.820 -0.007 0.000 1.940 117 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 117 A C 1.932 179.515 177.584 -0.000 0.000 1.176 117 A CA 2.196 54.231 52.037 -0.004 0.000 0.631 117 A CB -1.453 17.541 19.000 -0.010 0.000 0.814 117 A HN 0.914 nan 8.150 nan 0.000 0.446 118 A N -1.793 121.025 122.820 -0.003 0.000 2.276 118 A HA 0.426 4.746 4.320 -0.000 0.000 0.212 118 A C 1.699 179.284 177.584 0.002 0.000 1.230 118 A CA 1.086 53.123 52.037 -0.001 0.000 0.844 118 A CB -1.125 17.873 19.000 -0.003 0.000 0.860 118 A HN 1.931 nan 8.150 nan 0.000 0.486 119 G N -1.503 107.300 108.800 0.004 0.000 2.148 119 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 119 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 119 G C 0.124 175.027 174.900 0.006 0.000 0.981 119 G CA 0.218 45.322 45.100 0.006 0.000 0.670 119 G HN 0.872 nan 8.290 nan 0.000 0.528 120 V N 2.313 122.230 119.914 0.006 0.000 2.465 120 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 120 V C -1.349 174.754 176.094 0.015 0.000 1.045 120 V CA -1.722 60.582 62.300 0.007 0.000 0.938 120 V CB 1.548 33.373 31.823 0.002 0.000 0.986 120 V HN 0.203 nan 8.190 nan 0.000 0.467 121 P HA 0.207 nan 4.420 nan 0.000 0.271 121 P C -0.626 176.704 177.300 0.049 0.000 1.216 121 P CA -0.085 63.034 63.100 0.031 0.000 0.771 121 P CB 0.713 32.427 31.700 0.022 0.000 0.864 122 M N 1.935 121.584 119.600 0.082 0.000 2.409 122 M HA 0.475 4.955 4.480 -0.000 0.000 0.329 122 M C 0.730 177.149 176.300 0.198 0.000 1.180 122 M CA -0.764 54.612 55.300 0.126 0.000 1.053 122 M CB 1.589 34.264 32.600 0.124 0.000 1.586 122 M HN 0.339 nan 8.290 nan 0.000 0.461 123 A N 2.836 125.829 122.820 0.288 0.000 2.386 123 A HA 0.460 4.780 4.320 -0.000 0.000 0.248 123 A C -2.438 175.378 177.584 0.388 0.000 1.082 123 A CA -1.272 50.961 52.037 0.328 0.000 0.789 123 A CB -0.715 18.512 19.000 0.379 0.000 1.025 123 A HN 0.442 nan 8.150 nan 0.000 0.490 124 P HA 0.082 nan 4.420 nan 0.000 0.261 124 P C -0.593 176.807 177.300 0.167 0.000 1.173 124 P CA 1.166 64.340 63.100 0.124 0.000 0.760 124 P CB 0.165 31.891 31.700 0.044 0.000 0.783 125 H N 1.603 120.599 119.070 -0.125 0.000 3.014 125 H HA 0.534 5.090 4.556 -0.000 0.000 0.337 125 H C -1.459 173.724 175.328 -0.242 0.000 1.320 125 H CA -0.973 54.806 56.048 -0.448 0.000 1.128 125 H CB 0.699 29.861 29.762 -0.999 0.000 1.862 125 H HN 0.168 nan 8.280 nan 0.000 0.536 126 I N 2.046 122.458 120.570 -0.263 0.000 2.465 126 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 126 I C -0.431 175.674 176.117 -0.019 0.000 1.014 126 I CA -0.807 60.409 61.300 -0.141 0.000 1.093 126 I CB 1.741 39.656 38.000 -0.142 0.000 1.267 126 I HN 0.400 nan 8.210 nan 0.000 0.431 127 N N 7.597 126.376 118.700 0.132 0.000 2.472 127 N HA 0.519 5.259 4.740 -0.000 0.000 0.277 127 N C -0.793 174.838 175.510 0.203 0.000 1.081 127 N CA -0.092 53.101 53.050 0.238 0.000 0.973 127 N CB 2.031 40.730 38.487 0.352 0.000 1.105 127 N HN 0.407 nan 8.380 nan 0.000 0.470 128 I N 0.757 121.455 120.570 0.213 0.000 2.545 128 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 128 I C -0.241 175.999 176.117 0.204 0.000 1.040 128 I CA -0.597 60.788 61.300 0.141 0.000 1.068 128 I CB 1.950 40.002 38.000 0.087 0.000 1.251 128 I HN 0.223 nan 8.210 nan 0.000 0.424 129 S N 5.946 121.708 115.700 0.102 0.000 2.498 129 S HA 0.547 5.017 4.470 -0.000 0.000 0.317 129 S C -0.756 173.736 174.600 -0.180 0.000 1.090 129 S CA -0.450 57.741 58.200 -0.016 0.000 1.089 129 S CB 1.489 64.722 63.200 0.056 0.000 0.997 129 S HN 0.376 nan 8.310 nan 0.000 0.470 130 L N 4.612 125.647 121.223 -0.313 0.000 2.295 130 L HA 0.750 5.089 4.340 -0.000 0.000 0.285 130 L C -1.725 174.933 176.870 -0.355 0.000 1.035 130 L CA -0.144 54.563 54.840 -0.222 0.000 0.806 130 L CB 0.143 42.112 42.059 -0.150 0.000 1.214 130 L HN 0.485 nan 8.230 nan 0.000 0.426 131 F N 4.171 124.130 119.950 0.015 0.000 2.563 131 F HA 0.936 5.463 4.527 -0.001 0.000 0.316 131 F C 0.197 176.045 175.800 0.080 0.000 1.076 131 F CA -0.291 57.758 58.000 0.082 0.000 0.921 131 F CB 1.857 40.965 39.000 0.181 0.000 1.209 131 F HN 0.738 nan 8.300 nan 0.000 0.462 132 A N 1.640 124.597 122.820 0.229 0.000 2.522 132 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 132 A C -1.090 176.532 177.584 0.064 0.000 1.001 132 A CA -1.236 50.879 52.037 0.131 0.000 0.642 132 A CB 1.035 20.101 19.000 0.110 0.000 1.326 132 A HN 0.947 nan 8.150 nan 0.000 0.435 133 R N 0.490 121.004 120.500 0.023 0.000 2.538 133 R HA 0.435 4.775 4.340 -0.000 0.000 0.282 133 R C 0.968 177.265 176.300 -0.004 0.000 1.009 133 R CA 1.301 57.393 56.100 -0.015 0.000 1.063 133 R CB 0.187 30.448 30.300 -0.065 0.000 0.945 133 R HN 2.573 nan 8.270 nan 0.000 0.414 134 G N 3.193 111.986 108.800 -0.011 0.000 2.213 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 134 G C 0.112 174.998 174.900 -0.023 0.000 0.991 134 G CA 0.071 45.164 45.100 -0.013 0.000 0.629 134 G HN 0.583 nan 8.290 nan 0.000 0.517 135 I N 2.229 122.787 120.570 -0.020 0.000 2.337 135 I HA 0.258 4.427 4.170 -0.000 0.000 0.285 135 I C 1.000 177.102 176.117 -0.024 0.000 1.041 135 I CA -0.948 60.323 61.300 -0.049 0.000 1.199 135 I CB 1.138 39.095 38.000 -0.072 0.000 1.370 135 I HN -0.049 nan 8.210 nan 0.000 0.470 136 N N 5.225 123.900 118.700 -0.041 0.000 2.166 136 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 136 N C 0.309 175.811 175.510 -0.014 0.000 1.019 136 N CA 1.347 54.383 53.050 -0.023 0.000 0.856 136 N CB 0.553 39.021 38.487 -0.032 0.000 0.993 136 N HN 0.536 nan 8.380 nan 0.000 0.426 137 I N 1.249 121.775 120.570 -0.073 0.000 2.607 137 I HA 0.077 4.247 4.170 -0.000 0.000 0.290 137 I C -0.410 175.539 176.117 -0.280 0.000 1.129 137 I CA -0.913 60.317 61.300 -0.117 0.000 1.042 137 I CB 1.453 39.353 38.000 -0.165 0.000 1.242 137 I HN 0.127 nan 8.210 nan 0.000 0.421 138 H N 6.707 125.549 119.070 -0.379 0.000 2.929 138 H HA 0.196 4.752 4.556 -0.000 0.000 0.358 138 H C -1.322 173.588 175.328 -0.697 0.000 1.111 138 H CA -0.198 55.413 56.048 -0.727 0.000 1.409 138 H CB 0.479 29.330 29.762 -1.518 0.000 1.373 138 H HN 0.484 nan 8.280 nan 0.000 0.610 139 L N 3.457 124.283 121.223 -0.661 0.000 2.295 139 L HA 0.227 4.567 4.340 -0.000 0.000 0.285 139 L C 0.391 177.022 176.870 -0.400 0.000 1.035 139 L CA -0.590 53.879 54.840 -0.619 0.000 0.806 139 L CB 0.889 42.405 42.059 -0.905 0.000 1.214 139 L HN 0.570 nan 8.230 nan 0.000 0.426 140 H N 1.466 120.527 119.070 -0.014 0.000 2.463 140 H HA 0.509 5.065 4.556 -0.000 0.000 0.332 140 H C -0.347 175.243 175.328 0.437 0.000 1.127 140 H CA -0.203 55.986 56.048 0.235 0.000 1.238 140 H CB 2.360 32.323 29.762 0.335 0.000 1.478 140 H HN 0.511 nan 8.280 nan 0.000 0.499 141 T N 1.738 116.644 114.554 0.588 0.000 2.754 141 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 141 T C -1.051 173.949 174.700 0.500 0.000 1.205 141 T CA -0.789 61.619 62.100 0.514 0.000 1.009 141 T CB 1.793 70.908 68.868 0.411 0.000 1.368 141 T HN 0.616 nan 8.240 nan 0.000 0.509 142 R N 0.899 121.657 120.500 0.431 0.000 2.673 142 R HA 0.594 4.934 4.340 -0.000 0.000 0.281 142 R C -1.415 174.805 176.300 -0.133 0.000 0.991 142 R CA -0.820 55.387 56.100 0.178 0.000 0.896 142 R CB 2.173 32.590 30.300 0.195 0.000 1.201 142 R HN 0.530 nan 8.270 nan 0.000 0.457 143 L N 3.046 123.968 121.223 -0.502 0.000 2.287 143 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 143 L C -1.461 174.911 176.870 -0.830 0.000 1.022 143 L CA -0.494 53.758 54.840 -0.979 0.000 0.814 143 L CB 0.554 41.920 42.059 -1.154 0.000 1.217 143 L HN 0.541 nan 8.230 nan 0.000 0.420 144 Y N 3.583 123.521 120.300 -0.604 0.000 2.602 144 Y HA 0.565 5.114 4.550 -0.000 0.000 0.330 144 Y C -0.602 174.921 175.900 -0.629 0.000 1.114 144 Y CA -0.433 57.403 58.100 -0.441 0.000 1.182 144 Y CB 1.595 39.988 38.460 -0.111 0.000 1.305 144 Y HN 0.357 nan 8.280 nan 0.000 0.502 145 F N 0.678 120.644 119.950 0.026 0.000 2.443 145 F HA 0.225 4.752 4.527 -0.000 0.000 0.335 145 F C 0.968 176.807 175.800 0.064 0.000 1.104 145 F CA -1.229 56.712 58.000 -0.099 0.000 1.013 145 F CB 0.986 39.783 39.000 -0.339 0.000 1.136 145 F HN 0.546 nan 8.300 nan 0.000 0.470 146 D N 0.057 120.634 120.400 0.295 0.000 2.348 146 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 146 D C 0.646 177.072 176.300 0.211 0.000 0.970 146 D CA 0.791 54.927 54.000 0.226 0.000 0.889 146 D CB -0.494 40.430 40.800 0.207 0.000 0.912 146 D HN 0.582 nan 8.370 nan 0.000 0.524 147 D N -0.244 120.314 120.400 0.263 0.000 2.427 147 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 147 D C 0.241 176.620 176.300 0.131 0.000 1.157 147 D CA -0.149 53.962 54.000 0.186 0.000 0.828 147 D CB -0.074 40.848 40.800 0.203 0.000 0.974 147 D HN 0.066 nan 8.370 nan 0.000 0.498 148 E N 0.061 120.347 120.200 0.143 0.000 3.306 148 E HA 0.299 4.649 4.350 -0.000 0.000 0.197 148 E C 1.070 177.728 176.600 0.095 0.000 0.980 148 E CA -0.218 56.249 56.400 0.112 0.000 1.259 148 E CB 0.988 30.784 29.700 0.159 0.000 1.112 148 E HN 0.257 nan 8.360 nan 0.000 0.458 149 A N 0.872 123.739 122.820 0.078 0.000 1.903 149 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 149 A C 2.109 179.713 177.584 0.033 0.000 1.191 149 A CA 1.646 53.714 52.037 0.052 0.000 0.638 149 A CB -0.281 18.746 19.000 0.046 0.000 0.823 149 A HN 0.260 nan 8.150 nan 0.000 0.451 150 Q N -0.981 118.839 119.800 0.033 0.000 2.077 150 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 150 Q C 2.467 178.480 176.000 0.023 0.000 0.989 150 Q CA 1.696 57.512 55.803 0.022 0.000 0.853 150 Q CB -0.393 28.356 28.738 0.019 0.000 0.907 150 Q HN 0.715 nan 8.270 nan 0.000 0.418 151 A N 1.182 124.024 122.820 0.037 0.000 1.929 151 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 151 A C 1.736 179.346 177.584 0.043 0.000 1.176 151 A CA 1.272 53.337 52.037 0.047 0.000 0.628 151 A CB -0.385 18.656 19.000 0.067 0.000 0.816 151 A HN 0.286 nan 8.150 nan 0.000 0.444 152 N N 0.840 119.563 118.700 0.038 0.000 2.166 152 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 152 N C 1.801 177.269 175.510 -0.071 0.000 1.019 152 N CA 1.505 54.534 53.050 -0.034 0.000 0.856 152 N CB -0.576 37.886 38.487 -0.042 0.000 0.993 152 N HN 0.470 nan 8.380 nan 0.000 0.426 153 A N 0.981 123.782 122.820 -0.031 0.000 1.972 153 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 153 A C 1.798 179.364 177.584 -0.031 0.000 1.169 153 A CA 1.348 53.367 52.037 -0.031 0.000 0.635 153 A CB -0.159 18.833 19.000 -0.014 0.000 0.810 153 A HN 0.287 nan 8.150 nan 0.000 0.446 154 K N -1.444 118.944 120.400 -0.020 0.000 2.372 154 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 154 K C 0.011 176.603 176.600 -0.014 0.000 1.022 154 K CA -0.294 55.986 56.287 -0.013 0.000 1.125 154 K CB 0.061 32.561 32.500 0.000 0.000 0.855 154 K HN 0.379 nan 8.250 nan 0.000 0.524 155 C N 4.040 123.321 119.300 -0.032 0.000 2.651 155 C HA 0.101 4.561 4.460 -0.000 0.000 0.410 155 C C -0.797 174.168 174.990 -0.041 0.000 1.372 155 C CA -1.818 57.184 59.018 -0.027 0.000 1.707 155 C CB 0.376 28.081 27.740 -0.059 0.000 2.501 155 C HN 0.356 nan 8.230 nan 0.000 0.598 156 P HA -0.093 nan 4.420 nan 0.000 0.220 156 P C 1.497 178.772 177.300 -0.043 0.000 1.148 156 P CA 1.404 64.487 63.100 -0.029 0.000 0.803 156 P CB 0.071 31.756 31.700 -0.023 0.000 0.782 157 V N -0.040 119.838 119.914 -0.060 0.000 2.302 157 V HA -0.166 3.953 4.120 -0.000 0.000 0.243 157 V C 2.663 178.734 176.094 -0.037 0.000 1.036 157 V CA 1.199 63.446 62.300 -0.088 0.000 1.020 157 V CB -1.326 30.397 31.823 -0.167 0.000 0.657 157 V HN -0.018 nan 8.190 nan 0.000 0.453 158 L N 0.945 122.115 121.223 -0.089 0.000 2.043 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 158 L C 2.195 179.032 176.870 -0.055 0.000 1.075 158 L CA 1.851 56.610 54.840 -0.135 0.000 0.752 158 L CB -1.130 40.707 42.059 -0.370 0.000 0.891 158 L HN 0.392 nan 8.230 nan 0.000 0.432 159 N N -0.781 117.888 118.700 -0.051 0.000 2.520 159 N HA -0.112 4.627 4.740 -0.000 0.000 0.185 159 N C 1.734 177.244 175.510 -0.001 0.000 1.068 159 N CA 0.741 53.775 53.050 -0.027 0.000 0.911 159 N CB 0.003 38.473 38.487 -0.029 0.000 0.961 159 N HN 0.405 nan 8.380 nan 0.000 0.446 160 L N 0.761 121.995 121.223 0.018 0.000 2.395 160 L HA 0.110 4.450 4.340 -0.000 0.000 0.218 160 L C 0.553 177.463 176.870 0.066 0.000 1.130 160 L CA 0.245 55.111 54.840 0.043 0.000 0.826 160 L CB 0.003 42.092 42.059 0.050 0.000 0.941 160 L HN 0.009 nan 8.230 nan 0.000 0.451 161 I N 0.249 120.860 120.570 0.068 0.000 2.363 161 I HA -0.036 4.134 4.170 -0.000 0.000 0.292 161 I C 1.392 177.522 176.117 0.021 0.000 1.075 161 I CA 0.007 61.340 61.300 0.056 0.000 1.333 161 I CB 0.822 38.851 38.000 0.050 0.000 1.415 161 I HN 0.146 nan 8.210 nan 0.000 0.502 162 E N 4.166 124.377 120.200 0.019 0.000 2.048 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 162 E C 0.367 176.966 176.600 -0.002 0.000 1.021 162 E CA 1.255 57.660 56.400 0.008 0.000 0.825 162 E CB 0.056 29.761 29.700 0.008 0.000 0.756 162 E HN 0.563 nan 8.360 nan 0.000 0.454 163 Q N 0.534 120.330 119.800 -0.007 0.000 2.337 163 Q HA 0.081 4.420 4.340 -0.000 0.000 0.255 163 Q C -1.738 174.251 176.000 -0.019 0.000 0.997 163 Q CA -1.714 54.080 55.803 -0.014 0.000 0.925 163 Q CB 1.109 29.836 28.738 -0.018 0.000 1.212 163 Q HN 0.108 nan 8.270 nan 0.000 0.436 164 P HA -0.226 nan 4.420 nan 0.000 0.216 164 P C 0.618 177.903 177.300 -0.026 0.000 1.153 164 P CA 1.443 64.529 63.100 -0.023 0.000 0.858 164 P CB 0.482 32.170 31.700 -0.020 0.000 0.789 165 Q N 0.049 119.834 119.800 -0.025 0.000 2.152 165 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 165 Q C 2.236 178.214 176.000 -0.036 0.000 0.985 165 Q CA 1.566 57.352 55.803 -0.028 0.000 0.863 165 Q CB -0.992 27.729 28.738 -0.027 0.000 0.904 165 Q HN 0.383 nan 8.270 nan 0.000 0.422 166 R N 0.192 120.667 120.500 -0.042 0.000 2.189 166 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 166 R C 2.147 178.415 176.300 -0.053 0.000 1.074 166 R CA 0.691 56.756 56.100 -0.058 0.000 0.991 166 R CB -0.123 30.136 30.300 -0.069 0.000 0.883 166 R HN 0.235 nan 8.270 nan 0.000 0.457 167 R N 1.103 121.580 120.500 -0.040 0.000 2.120 167 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 167 R C 1.793 178.078 176.300 -0.025 0.000 1.123 167 R CA 1.300 57.375 56.100 -0.041 0.000 0.975 167 R CB -0.105 30.159 30.300 -0.059 0.000 0.866 167 R HN 0.351 nan 8.270 nan 0.000 0.446 168 E N -0.146 120.043 120.200 -0.018 0.000 2.265 168 E HA -0.154 4.195 4.350 -0.000 0.000 0.196 168 E C 1.859 178.477 176.600 0.030 0.000 0.996 168 E CA 1.581 57.984 56.400 0.005 0.000 0.832 168 E CB -0.077 29.621 29.700 -0.003 0.000 0.756 168 E HN 0.467 nan 8.360 nan 0.000 0.491 169 T N -0.872 113.684 114.554 0.004 0.000 2.962 169 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 169 T C 1.658 176.435 174.700 0.129 0.000 1.088 169 T CA 0.672 62.766 62.100 -0.010 0.000 1.127 169 T CB -0.090 68.715 68.868 -0.104 0.000 0.883 169 T HN 0.110 nan 8.240 nan 0.000 0.493 170 L N -0.097 121.249 121.223 0.204 0.000 2.607 170 L HA 0.454 4.794 4.340 -0.000 0.000 0.228 170 L C 0.306 177.406 176.870 0.384 0.000 1.123 170 L CA -0.126 54.961 54.840 0.411 0.000 0.890 170 L CB -0.044 42.195 42.059 0.299 0.000 1.103 170 L HN 0.264 nan 8.230 nan 0.000 0.468 171 I N 1.043 121.782 120.570 0.280 0.000 2.301 171 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 171 I C 0.742 177.013 176.117 0.256 0.000 1.046 171 I CA -0.202 61.215 61.300 0.195 0.000 1.282 171 I CB 1.227 39.299 38.000 0.120 0.000 1.409 171 I HN -0.029 nan 8.210 nan 0.000 0.484 172 A N 5.374 128.302 122.820 0.179 0.000 2.425 172 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 172 A C 0.386 178.152 177.584 0.304 0.000 1.084 172 A CA -0.495 51.709 52.037 0.278 0.000 0.781 172 A CB 0.217 19.281 19.000 0.106 0.000 1.019 172 A HN 0.705 nan 8.150 nan 0.000 0.490 173 K N 2.617 123.196 120.400 0.298 0.000 2.253 173 K HA 0.433 4.753 4.320 -0.000 0.000 0.277 173 K C 0.182 176.929 176.600 0.245 0.000 1.053 173 K CA -0.528 55.906 56.287 0.245 0.000 0.892 173 K CB 0.370 32.956 32.500 0.142 0.000 1.102 173 K HN 0.902 nan 8.250 nan 0.000 0.469 174 R N 1.325 121.966 120.500 0.234 0.000 2.537 174 R HA 0.379 4.719 4.340 -0.000 0.000 0.280 174 R C 0.093 176.330 176.300 -0.105 0.000 1.058 174 R CA 0.678 56.716 56.100 -0.104 0.000 1.057 174 R CB -0.226 30.025 30.300 -0.083 0.000 0.973 174 R HN 1.002 nan 8.270 nan 0.000 0.438 175 C N 0.621 119.803 119.300 -0.196 0.000 3.292 175 C HA 0.682 5.142 4.460 -0.000 0.000 0.369 175 C C -0.958 173.947 174.990 -0.142 0.000 1.664 175 C CA -1.037 57.913 59.018 -0.114 0.000 1.204 175 C CB 1.372 29.075 27.740 -0.062 0.000 1.978 175 C HN 0.895 nan 8.230 nan 0.000 0.435 176 E N -0.329 119.820 120.200 -0.085 0.000 2.272 176 E HA 0.737 5.087 4.350 -0.000 0.000 0.269 176 E C -1.846 174.728 176.600 -0.043 0.000 0.877 176 E CA -0.470 55.890 56.400 -0.068 0.000 0.755 176 E CB 2.216 31.887 29.700 -0.050 0.000 1.192 176 E HN 0.667 nan 8.360 nan 0.000 0.422 177 V N 4.643 124.538 119.914 -0.031 0.000 2.482 177 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 177 V C -0.656 175.437 176.094 -0.000 0.000 1.026 177 V CA -0.708 61.584 62.300 -0.014 0.000 0.856 177 V CB 1.697 33.513 31.823 -0.012 0.000 1.001 177 V HN 0.972 nan 8.190 nan 0.000 0.424 178 D N 4.241 124.642 120.400 0.001 0.000 2.689 178 D HA -0.189 4.451 4.640 -0.000 0.000 0.237 178 D C 1.268 177.570 176.300 0.003 0.000 1.148 178 D CA 1.362 55.366 54.000 0.006 0.000 0.656 178 D CB -0.668 40.141 40.800 0.016 0.000 1.050 178 D HN 1.458 nan 8.370 nan 0.000 0.426 179 G N 0.577 109.374 108.800 -0.005 0.000 2.203 179 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 179 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 179 G C 0.220 175.115 174.900 -0.008 0.000 1.012 179 G CA 1.210 46.305 45.100 -0.008 0.000 0.749 179 G HN 0.669 nan 8.290 nan 0.000 0.512 180 K N 0.032 120.428 120.400 -0.008 0.000 2.318 180 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 180 K C 0.113 176.695 176.600 -0.030 0.000 0.942 180 K CA -0.532 55.754 56.287 -0.002 0.000 0.808 180 K CB 1.148 33.664 32.500 0.027 0.000 1.189 180 K HN -0.028 nan 8.250 nan 0.000 0.428 181 T N 2.350 116.882 114.554 -0.036 0.000 2.784 181 T HA 0.346 4.695 4.350 -0.000 0.000 0.291 181 T C -0.456 174.173 174.700 -0.118 0.000 0.942 181 T CA -0.085 61.950 62.100 -0.108 0.000 1.161 181 T CB 0.559 69.373 68.868 -0.090 0.000 0.885 181 T HN 0.616 nan 8.240 nan 0.000 0.534 182 A N 3.724 126.412 122.820 -0.222 0.000 2.479 182 A HA 0.854 5.174 4.320 -0.000 0.000 0.296 182 A C -1.696 175.691 177.584 -0.327 0.000 1.121 182 A CA -0.889 51.059 52.037 -0.149 0.000 0.743 182 A CB 1.360 20.318 19.000 -0.070 0.000 1.323 182 A HN 0.744 nan 8.150 nan 0.000 0.415 183 Y N -0.359 119.988 120.300 0.079 0.000 2.433 183 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 183 Y C 0.090 176.023 175.900 0.057 0.000 1.026 183 Y CA -0.525 57.641 58.100 0.110 0.000 1.037 183 Y CB 1.966 40.547 38.460 0.201 0.000 1.245 183 Y HN 0.805 nan 8.280 nan 0.000 0.443 184 R N 3.166 123.787 120.500 0.202 0.000 2.265 184 R HA 0.566 4.906 4.340 -0.000 0.000 0.319 184 R C -1.970 174.465 176.300 0.225 0.000 1.006 184 R CA -0.409 55.751 56.100 0.100 0.000 0.880 184 R CB 0.530 30.851 30.300 0.034 0.000 1.077 184 R HN 0.658 nan 8.270 nan 0.000 0.454 185 F N 4.830 124.790 119.950 0.017 0.000 2.676 185 F HA 0.339 4.866 4.527 -0.000 0.000 0.371 185 F C -1.182 174.724 175.800 0.177 0.000 1.141 185 F CA -1.012 57.059 58.000 0.118 0.000 1.133 185 F CB 0.833 39.949 39.000 0.193 0.000 1.376 185 F HN 0.553 nan 8.300 nan 0.000 0.491 186 D N 5.583 125.850 120.400 -0.221 0.000 2.302 186 D HA 0.380 5.020 4.640 -0.000 0.000 0.248 186 D C 0.029 176.132 176.300 -0.327 0.000 1.094 186 D CA 0.312 54.249 54.000 -0.105 0.000 0.897 186 D CB 2.019 42.864 40.800 0.075 0.000 1.200 186 D HN 0.381 nan 8.370 nan 0.000 0.429 187 I N 2.156 122.693 120.570 -0.055 0.000 2.378 187 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 187 I C 0.269 176.480 176.117 0.156 0.000 0.992 187 I CA -0.719 60.569 61.300 -0.020 0.000 1.154 187 I CB 1.270 39.362 38.000 0.153 0.000 1.315 187 I HN -0.041 nan 8.210 nan 0.000 0.448 188 R N 6.621 127.174 120.500 0.089 0.000 2.337 188 R HA 0.461 4.801 4.340 -0.000 0.000 0.319 188 R C 0.596 177.010 176.300 0.190 0.000 0.954 188 R CA -0.550 55.621 56.100 0.120 0.000 0.840 188 R CB 1.763 32.056 30.300 -0.012 0.000 1.164 188 R HN 0.681 nan 8.270 nan 0.000 0.472 189 I N 0.783 121.502 120.570 0.248 0.000 2.315 189 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 189 I C 1.014 177.278 176.117 0.245 0.000 1.117 189 I CA 1.441 62.920 61.300 0.299 0.000 1.404 189 I CB 0.081 38.157 38.000 0.126 0.000 1.071 189 I HN 0.529 nan 8.210 nan 0.000 0.419 190 Q N -0.267 119.612 119.800 0.131 0.000 2.391 190 Q HA 0.469 4.809 4.340 -0.000 0.000 0.279 190 Q C -0.343 175.673 176.000 0.027 0.000 1.028 190 Q CA 0.080 55.928 55.803 0.075 0.000 0.836 190 Q CB 2.292 31.062 28.738 0.055 0.000 1.414 190 Q HN 0.301 nan 8.270 nan 0.000 0.397 191 G N 2.001 110.805 108.800 0.007 0.000 2.527 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 191 G C -0.728 174.150 174.900 -0.037 0.000 1.291 191 G CA -0.134 44.955 45.100 -0.018 0.000 0.904 191 G HN 0.718 nan 8.290 nan 0.000 0.577 192 E N 1.694 121.864 120.200 -0.050 0.000 2.820 192 E HA 0.270 4.619 4.350 -0.000 0.000 0.251 192 E C 1.465 178.016 176.600 -0.080 0.000 0.944 192 E CA 1.606 57.968 56.400 -0.064 0.000 0.955 192 E CB -0.530 29.125 29.700 -0.075 0.000 0.904 192 E HN 2.294 nan 8.360 nan 0.000 0.513 193 G N 4.151 112.904 108.800 -0.078 0.000 2.225 193 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 193 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 193 G C 0.158 174.994 174.900 -0.107 0.000 1.024 193 G CA 0.725 45.769 45.100 -0.093 0.000 0.784 193 G HN 0.696 nan 8.290 nan 0.000 0.507 194 E N 0.838 120.984 120.200 -0.090 0.000 2.558 194 E HA 0.228 4.578 4.350 -0.000 0.000 0.255 194 E C 0.730 177.203 176.600 -0.212 0.000 0.968 194 E CA 0.320 56.663 56.400 -0.096 0.000 0.939 194 E CB 0.222 29.895 29.700 -0.045 0.000 0.921 194 E HN 0.250 nan 8.360 nan 0.000 0.477 195 T N 3.369 117.723 114.554 -0.332 0.000 2.940 195 T HA 0.052 4.402 4.350 -0.000 0.000 0.309 195 T C -0.020 174.122 174.700 -0.930 0.000 1.056 195 T CA -0.594 61.165 62.100 -0.568 0.000 1.137 195 T CB 0.893 69.385 68.868 -0.626 0.000 0.976 195 T HN 0.286 nan 8.240 nan 0.000 0.547 196 V N 4.068 123.577 119.914 -0.674 0.000 2.637 196 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 196 V C -0.320 175.192 176.094 -0.969 0.000 1.046 196 V CA 0.121 62.019 62.300 -0.669 0.000 1.066 196 V CB -0.168 31.369 31.823 -0.476 0.000 0.968 196 V HN 0.619 nan 8.190 nan 0.000 0.483 197 F N 4.246 123.973 119.950 -0.372 0.000 2.532 197 F HA 0.700 5.227 4.527 -0.000 0.000 0.321 197 F C -0.238 175.367 175.800 -0.324 0.000 1.089 197 F CA -1.033 56.791 58.000 -0.295 0.000 0.926 197 F CB 1.466 40.388 39.000 -0.131 0.000 1.168 197 F HN 0.248 nan 8.300 nan 0.000 0.459 198 F N 0.599 120.741 119.950 0.321 0.000 2.483 198 F HA 0.508 5.035 4.527 -0.001 0.000 0.329 198 F C -0.160 175.722 175.800 0.136 0.000 1.064 198 F CA -0.928 57.221 58.000 0.248 0.000 0.986 198 F CB 1.198 40.410 39.000 0.355 0.000 1.218 198 F HN 0.276 nan 8.300 nan 0.000 0.484 199 D N 0.803 121.395 120.400 0.319 0.000 2.646 199 D HA 0.611 5.251 4.640 -0.000 0.000 0.245 199 D C -1.193 175.166 176.300 0.098 0.000 1.099 199 D CA -0.208 53.812 54.000 0.033 0.000 0.849 199 D CB 1.370 42.191 40.800 0.034 0.000 1.448 199 D HN 0.289 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.947 119.950 -0.005 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 200 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574