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 3i6b_1_C DATA FIRST_RESID 6 DATA SEQUENCE ASLATCYGPV SADVMAKAEN IRLLILDVDG VLSDGLIYMG NNGEELKAFN DATA SEQUENCE VRDGYGIRCA LTSDIEVAII TGRKAKLVED RCATLGITHL YQGQSNKLIA DATA SEQUENCE FSDLLEKLAI APENVAYVGD DLIDWPVMEK VGLSVAVADA HPLLIPRADY DATA SEQUENCE VTRIAGGRGA VREVCDLLLL AQGKL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.596 177.584 0.019 0.000 1.274 6 A CA 0.000 52.046 52.037 0.016 0.000 0.836 6 A CB 0.000 19.010 19.000 0.016 0.000 0.831 7 S N -0.039 115.672 115.700 0.020 0.000 2.603 7 S HA 0.780 5.249 4.470 -0.001 0.000 0.274 7 S C -1.061 173.553 174.600 0.023 0.000 1.168 7 S CA -0.551 57.664 58.200 0.025 0.000 0.963 7 S CB 1.136 64.353 63.200 0.029 0.000 1.078 7 S HN 0.494 nan 8.310 nan 0.000 0.477 8 L N 2.511 123.748 121.223 0.025 0.000 2.362 8 L HA 0.843 5.183 4.340 -0.001 0.000 0.271 8 L C 0.399 177.287 176.870 0.030 0.000 1.002 8 L CA -1.122 53.731 54.840 0.021 0.000 0.818 8 L CB 1.995 44.062 42.059 0.013 0.000 1.298 8 L HN 0.942 nan 8.230 nan 0.000 0.420 9 A N 1.557 124.393 122.820 0.027 0.000 2.409 9 A HA 0.576 4.896 4.320 -0.001 0.000 0.262 9 A C 0.215 177.821 177.584 0.036 0.000 1.113 9 A CA -0.050 52.006 52.037 0.032 0.000 0.790 9 A CB 0.151 19.163 19.000 0.022 0.000 1.046 9 A HN 0.729 nan 8.150 nan 0.000 0.496 10 T N -1.499 113.089 114.554 0.057 0.000 2.926 10 T HA 0.345 4.694 4.350 -0.001 0.000 0.289 10 T C 1.000 175.719 174.700 0.032 0.000 1.054 10 T CA -0.060 62.080 62.100 0.067 0.000 1.015 10 T CB 0.707 69.657 68.868 0.137 0.000 1.167 10 T HN 1.333 nan 8.240 nan 0.000 0.526 11 C N -0.345 118.927 119.300 -0.046 0.000 2.485 11 C HA 0.218 4.677 4.460 -0.001 0.000 0.283 11 C C 1.406 176.196 174.990 -0.334 0.000 1.478 11 C CA -0.311 58.585 59.018 -0.204 0.000 1.741 11 C CB -2.483 25.081 27.740 -0.294 0.000 1.675 11 C HN 0.807 nan 8.230 nan 0.000 0.573 12 Y N 1.797 122.132 120.300 0.059 0.000 2.467 12 Y HA 0.481 5.030 4.550 -0.001 0.000 0.250 12 Y C 1.542 177.487 175.900 0.074 0.000 1.155 12 Y CA 0.658 58.802 58.100 0.074 0.000 1.249 12 Y CB -0.015 38.511 38.460 0.111 0.000 1.146 12 Y HN 0.612 nan 8.280 nan 0.000 0.524 13 G N 0.185 109.084 108.800 0.165 0.000 2.423 13 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.684 13 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.684 13 G C -3.258 171.721 174.900 0.132 0.000 1.309 13 G CA -1.596 43.581 45.100 0.128 0.000 0.950 13 G HN -0.184 nan 8.290 nan 0.000 0.587 14 P HA 0.465 nan 4.420 nan 0.000 0.271 14 P C 0.273 177.644 177.300 0.118 0.000 1.216 14 P CA -0.201 62.952 63.100 0.088 0.000 0.776 14 P CB 1.362 33.101 31.700 0.064 0.000 0.881 15 V N 0.007 119.977 119.914 0.093 0.000 2.815 15 V HA 0.737 4.856 4.120 -0.001 0.000 0.314 15 V C 0.046 176.174 176.094 0.056 0.000 1.064 15 V CA -1.012 61.343 62.300 0.092 0.000 0.952 15 V CB 1.629 33.457 31.823 0.007 0.000 1.020 15 V HN 0.599 nan 8.190 nan 0.000 0.439 16 S N 2.482 118.220 115.700 0.062 0.000 2.585 16 S HA 0.548 5.018 4.470 -0.001 0.000 0.273 16 S C 1.291 175.904 174.600 0.022 0.000 1.339 16 S CA 0.047 58.273 58.200 0.044 0.000 1.028 16 S CB 1.241 64.473 63.200 0.053 0.000 0.906 16 S HN 1.930 nan 8.310 nan 0.000 0.528 17 A N 0.920 123.751 122.820 0.019 0.000 2.015 17 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 17 A C 1.790 179.379 177.584 0.008 0.000 1.163 17 A CA 1.586 53.629 52.037 0.010 0.000 0.646 17 A CB -1.002 18.005 19.000 0.011 0.000 0.806 17 A HN 0.940 nan 8.150 nan 0.000 0.448 18 D N -0.230 120.180 120.400 0.017 0.000 2.097 18 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 18 D C 1.869 178.177 176.300 0.014 0.000 0.989 18 D CA 1.505 55.516 54.000 0.019 0.000 0.827 18 D CB -0.140 40.677 40.800 0.028 0.000 0.966 18 D HN 0.138 nan 8.370 nan 0.000 0.456 19 V N 0.381 120.303 119.914 0.014 0.000 2.343 19 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 19 V C 2.506 178.572 176.094 -0.047 0.000 1.051 19 V CA 1.792 64.086 62.300 -0.010 0.000 1.036 19 V CB -0.471 31.342 31.823 -0.017 0.000 0.654 19 V HN 0.245 nan 8.190 nan 0.000 0.451 20 M N 0.192 119.767 119.600 -0.042 0.000 2.175 20 M HA -0.016 4.464 4.480 -0.001 0.000 0.264 20 M C 2.057 178.341 176.300 -0.025 0.000 1.063 20 M CA 1.970 57.243 55.300 -0.044 0.000 1.119 20 M CB -0.596 31.985 32.600 -0.031 0.000 1.377 20 M HN 0.273 nan 8.290 nan 0.000 0.415 21 A N -0.184 122.629 122.820 -0.012 0.000 1.902 21 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 21 A C 2.153 179.735 177.584 -0.004 0.000 1.181 21 A CA 1.983 54.017 52.037 -0.005 0.000 0.623 21 A CB -0.641 18.360 19.000 0.002 0.000 0.818 21 A HN 0.543 nan 8.150 nan 0.000 0.443 22 K N -0.358 120.041 120.400 -0.002 0.000 2.063 22 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 22 K C 2.261 178.858 176.600 -0.004 0.000 1.048 22 K CA 1.245 57.533 56.287 0.003 0.000 0.928 22 K CB -0.334 32.173 32.500 0.012 0.000 0.713 22 K HN 0.448 nan 8.250 nan 0.000 0.442 23 A N 1.415 124.223 122.820 -0.021 0.000 1.969 23 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 23 A C 2.072 179.645 177.584 -0.018 0.000 1.169 23 A CA 1.313 53.333 52.037 -0.029 0.000 0.635 23 A CB -0.325 18.638 19.000 -0.062 0.000 0.810 23 A HN 0.254 nan 8.150 nan 0.000 0.445 24 E N 0.616 120.806 120.200 -0.015 0.000 2.153 24 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 24 E C 1.203 177.800 176.600 -0.005 0.000 0.988 24 E CA 1.355 57.749 56.400 -0.010 0.000 0.811 24 E CB -0.322 29.373 29.700 -0.008 0.000 0.746 24 E HN 0.732 nan 8.360 nan 0.000 0.466 25 N N -0.384 118.315 118.700 -0.002 0.000 2.398 25 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 25 N C -0.219 175.293 175.510 0.003 0.000 1.122 25 N CA -0.293 52.757 53.050 0.001 0.000 0.866 25 N CB 0.337 38.827 38.487 0.004 0.000 0.970 25 N HN 0.031 nan 8.380 nan 0.000 0.462 26 I N 1.221 121.793 120.570 0.002 0.000 2.471 26 I HA 0.061 4.230 4.170 -0.001 0.000 0.286 26 I C 1.106 177.223 176.117 0.000 0.000 1.079 26 I CA 0.445 61.748 61.300 0.006 0.000 1.398 26 I CB 1.122 39.125 38.000 0.006 0.000 1.403 26 I HN 0.160 nan 8.210 nan 0.000 0.530 27 R N 4.308 124.808 120.500 -0.001 0.000 2.394 27 R HA 0.282 4.621 4.340 -0.001 0.000 0.220 27 R C -0.426 175.865 176.300 -0.015 0.000 0.887 27 R CA -0.160 55.934 56.100 -0.009 0.000 1.034 27 R CB 0.722 31.014 30.300 -0.014 0.000 1.179 27 R HN 0.402 nan 8.270 nan 0.000 0.561 28 L N 1.375 122.593 121.223 -0.007 0.000 2.406 28 L HA 0.453 4.792 4.340 -0.001 0.000 0.272 28 L C -1.563 175.312 176.870 0.008 0.000 0.980 28 L CA -0.976 53.856 54.840 -0.013 0.000 0.831 28 L CB 1.811 43.854 42.059 -0.027 0.000 1.253 28 L HN -0.155 nan 8.230 nan 0.000 0.406 29 L N 6.409 127.629 121.223 -0.006 0.000 2.272 29 L HA 0.645 4.984 4.340 -0.001 0.000 0.289 29 L C -0.977 175.868 176.870 -0.041 0.000 1.032 29 L CA 0.021 54.853 54.840 -0.014 0.000 0.810 29 L CB 0.958 43.007 42.059 -0.017 0.000 1.205 29 L HN 0.556 nan 8.230 nan 0.000 0.422 30 I N 6.144 126.661 120.570 -0.088 0.000 2.412 30 I HA 0.426 4.596 4.170 -0.001 0.000 0.296 30 I C -0.740 175.114 176.117 -0.439 0.000 0.987 30 I CA -0.660 60.517 61.300 -0.206 0.000 1.180 30 I CB 1.556 39.463 38.000 -0.155 0.000 1.340 30 I HN 0.478 nan 8.210 nan 0.000 0.455 31 L N 4.462 125.481 121.223 -0.340 0.000 2.381 31 L HA 0.503 4.842 4.340 -0.001 0.000 0.268 31 L C -0.701 176.030 176.870 -0.231 0.000 0.997 31 L CA -0.999 53.665 54.840 -0.294 0.000 0.818 31 L CB 1.964 43.958 42.059 -0.110 0.000 1.310 31 L HN 0.442 nan 8.230 nan 0.000 0.416 32 D N 0.341 120.643 120.400 -0.163 0.000 2.360 32 D HA 0.185 4.824 4.640 -0.001 0.000 0.242 32 D C 0.759 177.090 176.300 0.051 0.000 1.184 32 D CA -0.249 53.755 54.000 0.007 0.000 0.930 32 D CB 1.850 42.693 40.800 0.071 0.000 1.161 32 D HN 0.150 nan 8.370 nan 0.000 0.447 33 V N 0.070 120.043 119.914 0.098 0.000 2.398 33 V HA -0.032 4.087 4.120 -0.001 0.000 0.236 33 V C 0.455 176.621 176.094 0.121 0.000 1.054 33 V CA 0.814 63.208 62.300 0.157 0.000 1.060 33 V CB -0.229 31.715 31.823 0.201 0.000 0.707 33 V HN 0.459 nan 8.190 nan 0.000 0.480 34 D N 0.945 121.395 120.400 0.083 0.000 2.371 34 D HA 0.367 5.007 4.640 -0.001 0.000 0.256 34 D C 1.095 177.420 176.300 0.042 0.000 1.193 34 D CA 1.256 55.281 54.000 0.042 0.000 0.881 34 D CB 1.128 41.944 40.800 0.027 0.000 1.143 34 D HN 0.559 nan 8.370 nan 0.000 0.473 35 G N 1.339 110.156 108.800 0.028 0.000 2.195 35 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 35 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 35 G C 0.793 175.719 174.900 0.043 0.000 0.984 35 G CA 0.284 45.403 45.100 0.031 0.000 0.633 35 G HN 0.480 nan 8.290 nan 0.000 0.525 36 V N -0.180 119.768 119.914 0.057 0.000 3.054 36 V HA 0.348 4.467 4.120 -0.001 0.000 0.227 36 V C 2.382 178.524 176.094 0.081 0.000 1.252 36 V CA 1.216 63.551 62.300 0.058 0.000 1.279 36 V CB -0.146 31.706 31.823 0.048 0.000 1.118 36 V HN 0.197 nan 8.190 nan 0.000 0.504 37 L N 0.986 122.285 121.223 0.126 0.000 2.341 37 L HA 0.142 4.481 4.340 -0.001 0.000 0.214 37 L C 1.209 178.206 176.870 0.212 0.000 1.115 37 L CA 0.900 55.873 54.840 0.220 0.000 0.820 37 L CB 0.020 42.284 42.059 0.343 0.000 0.944 37 L HN 0.508 nan 8.230 nan 0.000 0.452 38 S N -2.037 113.709 115.700 0.077 0.000 2.715 38 S HA 0.214 4.684 4.470 -0.001 0.000 0.307 38 S C 0.269 174.865 174.600 -0.007 0.000 1.119 38 S CA -0.422 57.752 58.200 -0.042 0.000 0.937 38 S CB 1.573 64.660 63.200 -0.187 0.000 1.150 38 S HN 0.197 nan 8.310 nan 0.000 0.521 39 D N -1.158 119.231 120.400 -0.018 0.000 2.340 39 D HA 0.240 4.880 4.640 -0.001 0.000 0.220 39 D C 1.336 177.621 176.300 -0.025 0.000 1.039 39 D CA 0.748 54.743 54.000 -0.008 0.000 0.866 39 D CB -0.388 40.413 40.800 0.002 0.000 0.913 39 D HN 1.252 nan 8.370 nan 0.000 0.523 40 G N -0.128 108.647 108.800 -0.041 0.000 2.253 40 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.209 40 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.209 40 G C 0.053 174.897 174.900 -0.093 0.000 0.997 40 G CA -0.010 45.061 45.100 -0.047 0.000 0.640 40 G HN 0.347 nan 8.290 nan 0.000 0.496 41 L N 2.215 123.352 121.223 -0.144 0.000 2.349 41 L HA 0.533 4.872 4.340 -0.001 0.000 0.275 41 L C 0.297 176.981 176.870 -0.311 0.000 1.115 41 L CA -0.634 54.034 54.840 -0.286 0.000 0.820 41 L CB 0.967 42.751 42.059 -0.458 0.000 1.135 41 L HN 0.015 nan 8.230 nan 0.000 0.445 42 I N 3.369 123.748 120.570 -0.318 0.000 2.382 42 I HA 0.244 4.413 4.170 -0.001 0.000 0.286 42 I C -0.570 175.394 176.117 -0.254 0.000 1.002 42 I CA -0.525 60.658 61.300 -0.195 0.000 1.135 42 I CB 1.069 39.017 38.000 -0.086 0.000 1.288 42 I HN 0.388 nan 8.210 nan 0.000 0.448 43 Y N 6.432 126.712 120.300 -0.033 0.000 2.336 43 Y HA 0.529 5.078 4.550 -0.001 0.000 0.335 43 Y C 0.422 176.313 175.900 -0.014 0.000 1.046 43 Y CA -0.350 57.736 58.100 -0.023 0.000 1.198 43 Y CB 1.111 39.556 38.460 -0.026 0.000 1.182 43 Y HN 0.417 nan 8.280 nan 0.000 0.502 44 M N 2.694 122.359 119.600 0.108 0.000 2.393 44 M HA 0.585 5.065 4.480 -0.001 0.000 0.299 44 M C 0.148 176.482 176.300 0.057 0.000 1.103 44 M CA -0.540 54.799 55.300 0.065 0.000 0.910 44 M CB 2.442 35.059 32.600 0.029 0.000 1.659 44 M HN 0.834 nan 8.290 nan 0.000 0.445 45 G N 0.508 109.335 108.800 0.046 0.000 2.597 45 G HA2 0.352 4.311 3.960 -0.001 0.000 0.317 45 G HA3 0.352 4.311 3.960 -0.001 0.000 0.317 45 G C 0.125 175.040 174.900 0.025 0.000 1.230 45 G CA -0.568 44.553 45.100 0.035 0.000 0.996 45 G HN 0.734 nan 8.290 nan 0.000 0.490 46 N N -0.442 118.270 118.700 0.020 0.000 2.515 46 N HA -0.046 4.693 4.740 -0.001 0.000 0.185 46 N C 0.451 175.970 175.510 0.014 0.000 1.109 46 N CA 0.539 53.598 53.050 0.015 0.000 0.903 46 N CB 0.016 38.511 38.487 0.013 0.000 0.969 46 N HN 0.754 nan 8.380 nan 0.000 0.450 47 N N -1.740 116.969 118.700 0.015 0.000 2.733 47 N HA 0.329 5.068 4.740 -0.001 0.000 0.271 47 N C 0.499 176.018 175.510 0.016 0.000 1.720 47 N CA -0.221 52.837 53.050 0.014 0.000 0.803 47 N CB 0.981 39.475 38.487 0.011 0.000 1.208 47 N HN -0.082 nan 8.380 nan 0.000 0.498 48 G N 0.775 109.586 108.800 0.018 0.000 2.212 48 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.266 48 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.266 48 G C -0.290 174.625 174.900 0.025 0.000 0.978 48 G CA 0.205 45.317 45.100 0.020 0.000 0.632 48 G HN 0.573 nan 8.290 nan 0.000 0.537 49 E N 0.991 121.207 120.200 0.026 0.000 2.417 49 E HA 0.458 4.807 4.350 -0.001 0.000 0.261 49 E C 0.292 176.918 176.600 0.043 0.000 1.000 49 E CA 0.473 56.891 56.400 0.030 0.000 0.919 49 E CB 0.802 30.518 29.700 0.027 0.000 0.955 49 E HN 0.506 nan 8.360 nan 0.000 0.455 50 E N 3.940 124.169 120.200 0.048 0.000 2.256 50 E HA 0.363 4.712 4.350 -0.001 0.000 0.268 50 E C -1.299 175.344 176.600 0.072 0.000 0.877 50 E CA -0.560 55.879 56.400 0.065 0.000 0.757 50 E CB 0.881 30.613 29.700 0.054 0.000 1.183 50 E HN 0.397 nan 8.360 nan 0.000 0.418 51 L N 3.012 124.303 121.223 0.113 0.000 2.341 51 L HA 0.646 4.986 4.340 -0.001 0.000 0.267 51 L C -0.285 176.677 176.870 0.153 0.000 1.009 51 L CA -0.993 53.901 54.840 0.090 0.000 0.819 51 L CB 2.191 44.239 42.059 -0.019 0.000 1.323 51 L HN 0.428 nan 8.230 nan 0.000 0.425 52 K N 0.709 121.125 120.400 0.027 0.000 2.469 52 K HA 0.769 5.088 4.320 -0.001 0.000 0.254 52 K C -1.393 175.059 176.600 -0.248 0.000 0.939 52 K CA -0.638 55.588 56.287 -0.101 0.000 0.812 52 K CB 2.588 34.899 32.500 -0.315 0.000 1.301 52 K HN 0.703 nan 8.250 nan 0.000 0.433 53 A N 3.602 126.279 122.820 -0.240 0.000 2.258 53 A HA 0.587 4.906 4.320 -0.001 0.000 0.316 53 A C -1.154 176.241 177.584 -0.316 0.000 1.279 53 A CA -0.501 51.422 52.037 -0.189 0.000 0.876 53 A CB -0.118 18.871 19.000 -0.018 0.000 1.170 53 A HN 0.552 nan 8.150 nan 0.000 0.520 54 F N 1.130 121.110 119.950 0.050 0.000 2.432 54 F HA 0.377 4.904 4.527 -0.001 0.000 0.329 54 F C 0.730 176.554 175.800 0.040 0.000 1.076 54 F CA -0.518 57.509 58.000 0.044 0.000 1.018 54 F CB 1.639 40.661 39.000 0.038 0.000 1.201 54 F HN 0.658 nan 8.300 nan 0.000 0.489 55 N N 0.361 119.215 118.700 0.256 0.000 2.434 55 N HA 0.252 4.992 4.740 -0.001 0.000 0.272 55 N C 0.671 176.266 175.510 0.141 0.000 1.040 55 N CA -0.440 52.703 53.050 0.155 0.000 0.956 55 N CB 1.580 40.143 38.487 0.126 0.000 1.108 55 N HN 0.522 nan 8.380 nan 0.000 0.481 56 V N 2.664 122.643 119.914 0.109 0.000 2.667 56 V HA -0.023 4.097 4.120 -0.001 0.000 0.252 56 V C 1.837 177.992 176.094 0.102 0.000 1.065 56 V CA 1.160 63.516 62.300 0.094 0.000 1.083 56 V CB -0.430 31.436 31.823 0.071 0.000 0.692 56 V HN 0.615 nan 8.190 nan 0.000 0.468 57 R N 0.364 120.921 120.500 0.097 0.000 2.115 57 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 57 R C 2.016 178.403 176.300 0.145 0.000 1.111 57 R CA 1.541 57.708 56.100 0.112 0.000 0.976 57 R CB -0.549 29.805 30.300 0.090 0.000 0.870 57 R HN 0.551 nan 8.270 nan 0.000 0.445 58 D N 0.066 120.538 120.400 0.120 0.000 2.144 58 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 58 D C 1.875 178.229 176.300 0.090 0.000 0.984 58 D CA 1.427 55.489 54.000 0.103 0.000 0.834 58 D CB -0.410 40.447 40.800 0.096 0.000 0.955 58 D HN 0.353 nan 8.370 nan 0.000 0.465 59 G N -0.380 108.475 108.800 0.092 0.000 2.418 59 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 59 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 59 G C 1.602 176.552 174.900 0.085 0.000 1.158 59 G CA 0.481 45.618 45.100 0.061 0.000 0.771 59 G HN 0.288 nan 8.290 nan 0.000 0.545 60 Y N 1.934 122.245 120.300 0.017 0.000 2.200 60 Y HA 0.000 4.549 4.550 -0.001 0.000 0.290 60 Y C 2.772 178.685 175.900 0.021 0.000 1.137 60 Y CA 1.447 59.558 58.100 0.019 0.000 1.163 60 Y CB -0.453 38.022 38.460 0.025 0.000 0.988 60 Y HN 0.135 nan 8.280 nan 0.000 0.518 61 G N 0.421 109.297 108.800 0.126 0.000 2.446 61 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 61 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 61 G C 1.712 176.591 174.900 -0.034 0.000 1.168 61 G CA 1.504 46.632 45.100 0.048 0.000 0.771 61 G HN 0.484 nan 8.290 nan 0.000 0.551 62 I N 0.020 120.576 120.570 -0.023 0.000 2.179 62 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 62 I C 2.982 179.054 176.117 -0.076 0.000 1.088 62 I CA 0.711 61.987 61.300 -0.040 0.000 1.357 62 I CB -0.141 37.841 38.000 -0.030 0.000 1.051 62 I HN -0.026 nan 8.210 nan 0.000 0.409 63 R N 0.262 120.695 120.500 -0.111 0.000 2.103 63 R HA -0.185 4.154 4.340 -0.001 0.000 0.242 63 R C 2.363 178.548 176.300 -0.193 0.000 1.142 63 R CA 1.562 57.571 56.100 -0.151 0.000 0.960 63 R CB -1.556 28.632 30.300 -0.186 0.000 0.858 63 R HN 0.419 nan 8.270 nan 0.000 0.439 64 C N -0.016 119.119 119.300 -0.275 0.000 2.429 64 C HA -0.020 4.439 4.460 -0.001 0.000 0.277 64 C C 2.884 177.804 174.990 -0.117 0.000 1.262 64 C CA 0.654 59.530 59.018 -0.236 0.000 1.733 64 C CB -1.107 26.475 27.740 -0.262 0.000 2.010 64 C HN 0.571 nan 8.230 nan 0.000 0.483 65 A N 0.326 123.095 122.820 -0.084 0.000 1.883 65 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 65 A C 2.100 179.660 177.584 -0.041 0.000 1.186 65 A CA 1.581 53.589 52.037 -0.047 0.000 0.624 65 A CB -0.650 18.331 19.000 -0.032 0.000 0.822 65 A HN 0.612 nan 8.150 nan 0.000 0.444 66 L N -0.204 120.991 121.223 -0.047 0.000 2.046 66 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 66 L C 2.882 179.732 176.870 -0.033 0.000 1.077 66 L CA 1.817 56.638 54.840 -0.032 0.000 0.747 66 L CB -0.813 41.227 42.059 -0.031 0.000 0.896 66 L HN 0.648 nan 8.230 nan 0.000 0.432 67 T N -5.042 109.481 114.554 -0.051 0.000 3.113 67 T HA -0.019 4.330 4.350 -0.001 0.000 0.263 67 T C 1.272 175.951 174.700 -0.036 0.000 1.143 67 T CA 0.729 62.802 62.100 -0.045 0.000 1.090 67 T CB -0.062 68.770 68.868 -0.059 0.000 0.922 67 T HN 0.115 nan 8.240 nan 0.000 0.521 68 S N 0.953 116.632 115.700 -0.035 0.000 2.588 68 S HA 0.440 4.910 4.470 -0.001 0.000 0.245 68 S C 0.810 175.400 174.600 -0.017 0.000 1.021 68 S CA 0.291 58.476 58.200 -0.025 0.000 1.006 68 S CB -0.556 62.627 63.200 -0.027 0.000 0.830 68 S HN 0.873 nan 8.310 nan 0.000 0.468 69 D N 0.961 121.353 120.400 -0.014 0.000 3.041 69 D HA -0.177 4.463 4.640 -0.001 0.000 0.220 69 D C -0.043 176.252 176.300 -0.009 0.000 1.157 69 D CA 1.132 55.127 54.000 -0.009 0.000 0.876 69 D CB -2.366 38.430 40.800 -0.008 0.000 1.107 69 D HN 0.570 nan 8.370 nan 0.000 0.422 70 I N 0.329 120.893 120.570 -0.011 0.000 2.354 70 I HA 0.366 4.536 4.170 -0.001 0.000 0.286 70 I C 0.231 176.344 176.117 -0.006 0.000 1.007 70 I CA -0.936 60.358 61.300 -0.010 0.000 1.167 70 I CB 1.716 39.709 38.000 -0.012 0.000 1.320 70 I HN 0.106 nan 8.210 nan 0.000 0.458 71 E N 4.977 125.174 120.200 -0.006 0.000 2.392 71 E HA 0.235 4.584 4.350 -0.001 0.000 0.264 71 E C -0.765 175.836 176.600 0.001 0.000 1.024 71 E CA -0.017 56.385 56.400 0.004 0.000 0.903 71 E CB 1.758 31.442 29.700 -0.027 0.000 0.963 71 E HN 0.215 nan 8.360 nan 0.000 0.432 72 V N 2.212 122.145 119.914 0.032 0.000 2.487 72 V HA 0.647 4.766 4.120 -0.001 0.000 0.298 72 V C -0.043 176.095 176.094 0.073 0.000 1.028 72 V CA -0.704 61.612 62.300 0.026 0.000 0.860 72 V CB 1.553 33.382 31.823 0.011 0.000 0.991 72 V HN 0.736 nan 8.190 nan 0.000 0.427 73 A N 5.573 128.426 122.820 0.055 0.000 2.423 73 A HA 0.974 5.294 4.320 -0.001 0.000 0.304 73 A C -1.052 176.583 177.584 0.085 0.000 1.104 73 A CA -0.665 51.450 52.037 0.130 0.000 0.757 73 A CB 1.479 20.562 19.000 0.139 0.000 1.313 73 A HN 0.734 nan 8.150 nan 0.000 0.423 74 I N 1.225 121.888 120.570 0.154 0.000 2.466 74 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 74 I C -1.154 175.079 176.117 0.194 0.000 1.026 74 I CA -0.173 61.192 61.300 0.108 0.000 1.078 74 I CB 1.873 39.920 38.000 0.078 0.000 1.249 74 I HN 0.469 nan 8.210 nan 0.000 0.429 75 I N 5.144 125.790 120.570 0.127 0.000 2.411 75 I HA 0.349 4.518 4.170 -0.001 0.000 0.284 75 I C -0.171 176.034 176.117 0.147 0.000 1.012 75 I CA -0.224 61.176 61.300 0.167 0.000 1.119 75 I CB 1.880 39.959 38.000 0.132 0.000 1.261 75 I HN 0.466 nan 8.210 nan 0.000 0.448 76 T N 2.927 117.572 114.554 0.151 0.000 2.907 76 T HA 0.486 4.835 4.350 -0.001 0.000 0.292 76 T C 0.993 175.759 174.700 0.110 0.000 1.043 76 T CA -0.292 61.881 62.100 0.123 0.000 1.003 76 T CB 1.807 70.745 68.868 0.115 0.000 1.084 76 T HN 0.703 nan 8.240 nan 0.000 0.483 77 G N 2.443 111.297 108.800 0.089 0.000 2.623 77 G HA2 0.130 4.089 3.960 -0.001 0.000 0.214 77 G HA3 0.130 4.089 3.960 -0.001 0.000 0.214 77 G C 0.628 175.566 174.900 0.063 0.000 1.138 77 G CA 0.108 45.251 45.100 0.072 0.000 0.794 77 G HN 0.606 nan 8.290 nan 0.000 0.535 78 R N -0.024 120.516 120.500 0.067 0.000 2.643 78 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 78 R C -0.664 175.674 176.300 0.064 0.000 0.995 78 R CA -0.521 55.614 56.100 0.059 0.000 1.032 78 R CB 1.218 31.552 30.300 0.055 0.000 1.126 78 R HN -0.003 nan 8.270 nan 0.000 0.505 79 K N 0.937 121.370 120.400 0.054 0.000 2.307 79 K HA 0.595 4.914 4.320 -0.001 0.000 0.263 79 K C -1.236 175.395 176.600 0.051 0.000 0.973 79 K CA -0.520 55.798 56.287 0.051 0.000 0.846 79 K CB 2.168 34.693 32.500 0.041 0.000 1.100 79 K HN 0.624 nan 8.250 nan 0.000 0.438 80 A N 2.683 125.538 122.820 0.058 0.000 2.488 80 A HA 0.256 4.575 4.320 -0.001 0.000 0.295 80 A C 0.071 177.692 177.584 0.062 0.000 1.045 80 A CA -0.817 51.258 52.037 0.063 0.000 0.703 80 A CB 1.048 20.097 19.000 0.082 0.000 1.271 80 A HN 0.766 nan 8.150 nan 0.000 0.400 81 K N 1.147 121.577 120.400 0.051 0.000 2.209 81 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 81 K C 1.746 178.380 176.600 0.056 0.000 1.048 81 K CA 1.851 58.163 56.287 0.042 0.000 0.940 81 K CB -0.509 32.011 32.500 0.032 0.000 0.729 81 K HN 0.760 nan 8.250 nan 0.000 0.451 82 L N -1.622 119.652 121.223 0.085 0.000 2.141 82 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 82 L C 1.904 178.870 176.870 0.160 0.000 1.094 82 L CA 1.270 56.186 54.840 0.126 0.000 0.763 82 L CB -0.686 41.466 42.059 0.155 0.000 0.908 82 L HN -0.209 nan 8.230 nan 0.000 0.437 83 V N 0.277 120.284 119.914 0.156 0.000 2.453 83 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 83 V C 2.611 178.717 176.094 0.021 0.000 1.048 83 V CA 1.821 64.198 62.300 0.129 0.000 1.049 83 V CB -0.719 31.198 31.823 0.156 0.000 0.672 83 V HN 0.495 nan 8.190 nan 0.000 0.457 84 E N 0.205 120.420 120.200 0.024 0.000 2.077 84 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 84 E C 1.966 178.552 176.600 -0.023 0.000 0.989 84 E CA 1.551 57.947 56.400 -0.007 0.000 0.800 84 E CB -0.194 29.504 29.700 -0.002 0.000 0.746 84 E HN 0.570 nan 8.360 nan 0.000 0.452 85 D N 0.141 120.538 120.400 -0.006 0.000 2.097 85 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 85 D C 1.979 178.247 176.300 -0.055 0.000 0.989 85 D CA 0.936 54.927 54.000 -0.014 0.000 0.827 85 D CB -0.146 40.663 40.800 0.015 0.000 0.966 85 D HN -0.062 nan 8.370 nan 0.000 0.456 86 R N 0.692 121.132 120.500 -0.100 0.000 2.073 86 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 86 R C 2.271 178.444 176.300 -0.211 0.000 1.134 86 R CA 1.379 57.330 56.100 -0.248 0.000 0.952 86 R CB -1.090 28.821 30.300 -0.649 0.000 0.850 86 R HN 0.189 nan 8.270 nan 0.000 0.433 87 C N -0.193 119.009 119.300 -0.163 0.000 2.413 87 C HA -0.009 4.451 4.460 -0.001 0.000 0.276 87 C C 2.777 177.717 174.990 -0.083 0.000 1.248 87 C CA 0.927 59.878 59.018 -0.112 0.000 1.742 87 C CB -1.317 26.377 27.740 -0.076 0.000 2.017 87 C HN 0.675 nan 8.230 nan 0.000 0.481 88 A N 0.885 123.664 122.820 -0.070 0.000 1.969 88 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 88 A C 2.246 179.800 177.584 -0.050 0.000 1.169 88 A CA 2.360 54.364 52.037 -0.054 0.000 0.635 88 A CB -0.998 17.976 19.000 -0.043 0.000 0.810 88 A HN 0.706 nan 8.150 nan 0.000 0.445 89 T N -2.121 112.399 114.554 -0.056 0.000 2.951 89 T HA 0.069 4.418 4.350 -0.001 0.000 0.268 89 T C 1.623 176.294 174.700 -0.047 0.000 1.073 89 T CA 1.254 63.327 62.100 -0.045 0.000 1.134 89 T CB -0.298 68.544 68.868 -0.044 0.000 0.884 89 T HN 0.285 nan 8.240 nan 0.000 0.479 90 L N 0.307 121.491 121.223 -0.065 0.000 2.477 90 L HA 0.385 4.725 4.340 -0.001 0.000 0.220 90 L C 2.033 178.873 176.870 -0.049 0.000 1.106 90 L CA 0.523 55.328 54.840 -0.059 0.000 0.851 90 L CB -0.228 41.783 42.059 -0.080 0.000 0.994 90 L HN 0.607 nan 8.230 nan 0.000 0.462 91 G N 0.950 109.721 108.800 -0.048 0.000 2.131 91 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.223 91 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.223 91 G C 0.151 175.029 174.900 -0.036 0.000 0.990 91 G CA -0.377 44.699 45.100 -0.041 0.000 0.671 91 G HN 0.233 nan 8.290 nan 0.000 0.521 92 I N 1.869 122.416 120.570 -0.040 0.000 2.416 92 I HA 0.299 4.469 4.170 -0.001 0.000 0.288 92 I C 1.847 177.938 176.117 -0.044 0.000 1.051 92 I CA 0.568 61.856 61.300 -0.020 0.000 1.375 92 I CB 1.292 39.280 38.000 -0.020 0.000 1.407 92 I HN 0.299 nan 8.210 nan 0.000 0.516 93 T N 0.468 114.985 114.554 -0.061 0.000 3.038 93 T HA 0.034 4.383 4.350 -0.001 0.000 0.244 93 T C 0.821 175.385 174.700 -0.228 0.000 1.016 93 T CA 0.168 62.163 62.100 -0.174 0.000 1.098 93 T CB -0.262 68.447 68.868 -0.265 0.000 0.954 93 T HN 0.510 nan 8.240 nan 0.000 0.469 94 H N 1.915 120.975 119.070 -0.016 0.000 3.392 94 H HA 0.499 5.054 4.556 -0.001 0.000 0.253 94 H C -0.530 174.820 175.328 0.037 0.000 1.682 94 H CA -0.527 55.530 56.048 0.015 0.000 1.535 94 H CB -0.509 29.337 29.762 0.140 0.000 1.823 94 H HN 0.184 nan 8.280 nan 0.000 0.576 95 L N 2.648 123.845 121.223 -0.043 0.000 2.295 95 L HA 0.342 4.681 4.340 -0.001 0.000 0.285 95 L C -1.428 175.357 176.870 -0.142 0.000 1.035 95 L CA -0.709 54.129 54.840 -0.005 0.000 0.806 95 L CB 0.303 42.342 42.059 -0.033 0.000 1.214 95 L HN 0.281 nan 8.230 nan 0.000 0.426 96 Y N 3.906 124.242 120.300 0.060 0.000 2.338 96 Y HA 0.524 5.073 4.550 -0.001 0.000 0.328 96 Y C -0.109 175.826 175.900 0.058 0.000 0.965 96 Y CA -0.514 57.623 58.100 0.062 0.000 1.208 96 Y CB 1.432 39.939 38.460 0.079 0.000 1.132 96 Y HN 0.556 nan 8.280 nan 0.000 0.469 97 Q N 0.856 120.743 119.800 0.146 0.000 2.257 97 Q HA 0.524 4.863 4.340 -0.001 0.000 0.262 97 Q C 0.602 176.664 176.000 0.104 0.000 0.997 97 Q CA -0.455 55.414 55.803 0.109 0.000 0.873 97 Q CB 1.999 30.776 28.738 0.064 0.000 1.312 97 Q HN 0.987 nan 8.270 nan 0.000 0.450 98 G N 1.700 110.552 108.800 0.087 0.000 2.249 98 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.273 98 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.273 98 G C -0.275 174.672 174.900 0.079 0.000 1.036 98 G CA -0.014 45.130 45.100 0.072 0.000 0.824 98 G HN 0.382 nan 8.290 nan 0.000 0.504 99 Q N 0.377 120.235 119.800 0.096 0.000 2.337 99 Q HA 0.451 4.790 4.340 -0.001 0.000 0.255 99 Q C 1.525 177.563 176.000 0.065 0.000 0.997 99 Q CA 0.452 56.309 55.803 0.090 0.000 0.925 99 Q CB 1.326 30.131 28.738 0.112 0.000 1.212 99 Q HN 0.572 nan 8.270 nan 0.000 0.436 100 S N 2.240 117.970 115.700 0.049 0.000 2.336 100 S HA -0.050 4.419 4.470 -0.001 0.000 0.216 100 S C 0.839 175.454 174.600 0.025 0.000 1.032 100 S CA 0.332 58.552 58.200 0.034 0.000 0.973 100 S CB 0.000 63.217 63.200 0.027 0.000 0.888 100 S HN 0.521 nan 8.310 nan 0.000 0.455 101 N N 1.948 120.661 118.700 0.022 0.000 2.500 101 N HA 0.272 5.011 4.740 -0.001 0.000 0.236 101 N C 0.178 175.694 175.510 0.009 0.000 1.022 101 N CA -0.262 52.792 53.050 0.008 0.000 0.935 101 N CB 0.658 39.148 38.487 0.006 0.000 1.147 101 N HN 0.292 nan 8.380 nan 0.000 0.512 102 K N 2.710 123.108 120.400 -0.004 0.000 2.515 102 K HA 0.015 4.335 4.320 -0.001 0.000 0.196 102 K C 1.199 177.795 176.600 -0.005 0.000 1.038 102 K CA 0.523 56.811 56.287 0.000 0.000 0.967 102 K CB 0.188 32.690 32.500 0.002 0.000 0.780 102 K HN 0.552 nan 8.250 nan 0.000 0.483 103 L N 0.643 121.858 121.223 -0.013 0.000 2.201 103 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 103 L C 2.095 179.014 176.870 0.081 0.000 1.105 103 L CA 0.907 55.772 54.840 0.041 0.000 0.775 103 L CB -0.293 41.769 42.059 0.004 0.000 0.913 103 L HN 0.169 nan 8.230 nan 0.000 0.440 104 I N -0.213 120.375 120.570 0.031 0.000 2.142 104 I HA -0.271 3.898 4.170 -0.001 0.000 0.240 104 I C 2.804 178.907 176.117 -0.024 0.000 1.078 104 I CA 1.282 62.592 61.300 0.017 0.000 1.343 104 I CB -0.550 37.467 38.000 0.028 0.000 1.046 104 I HN 0.168 nan 8.210 nan 0.000 0.405 105 A N 0.656 123.420 122.820 -0.093 0.000 1.933 105 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 105 A C 2.311 179.703 177.584 -0.320 0.000 1.175 105 A CA 1.406 53.204 52.037 -0.397 0.000 0.628 105 A CB -1.076 17.504 19.000 -0.699 0.000 0.814 105 A HN 0.492 nan 8.150 nan 0.000 0.444 106 F N 1.365 121.168 119.950 -0.246 0.000 2.095 106 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 106 F C 2.521 178.249 175.800 -0.120 0.000 1.104 106 F CA 2.085 59.991 58.000 -0.157 0.000 1.232 106 F CB -0.114 38.821 39.000 -0.109 0.000 0.987 106 F HN 0.225 nan 8.300 nan 0.000 0.475 107 S N -0.246 115.317 115.700 -0.229 0.000 2.383 107 S HA -0.230 4.239 4.470 -0.001 0.000 0.227 107 S C 1.537 176.013 174.600 -0.207 0.000 1.026 107 S CA 1.401 59.433 58.200 -0.279 0.000 0.981 107 S CB -0.561 62.576 63.200 -0.104 0.000 0.818 107 S HN 0.532 nan 8.310 nan 0.000 0.472 108 D N 1.528 121.853 120.400 -0.124 0.000 2.104 108 D HA -0.082 4.557 4.640 -0.001 0.000 0.194 108 D C 1.810 178.080 176.300 -0.050 0.000 0.994 108 D CA 1.044 55.021 54.000 -0.039 0.000 0.830 108 D CB -0.294 40.546 40.800 0.067 0.000 0.959 108 D HN 0.277 nan 8.370 nan 0.000 0.452 109 L N -0.176 120.972 121.223 -0.125 0.000 2.046 109 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 109 L C 2.622 179.382 176.870 -0.184 0.000 1.077 109 L CA 0.679 55.444 54.840 -0.124 0.000 0.747 109 L CB -0.384 41.582 42.059 -0.155 0.000 0.896 109 L HN 0.173 nan 8.230 nan 0.000 0.432 110 L N -0.418 120.621 121.223 -0.308 0.000 2.042 110 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 110 L C 2.666 179.433 176.870 -0.171 0.000 1.076 110 L CA 1.701 56.364 54.840 -0.296 0.000 0.749 110 L CB -0.624 41.167 42.059 -0.446 0.000 0.893 110 L HN 0.415 nan 8.230 nan 0.000 0.432 111 E N 0.828 120.946 120.200 -0.136 0.000 2.051 111 E HA -0.210 4.140 4.350 -0.001 0.000 0.189 111 E C 2.116 178.690 176.600 -0.042 0.000 0.979 111 E CA 0.957 57.310 56.400 -0.077 0.000 0.803 111 E CB 0.100 29.764 29.700 -0.059 0.000 0.761 111 E HN 0.392 nan 8.360 nan 0.000 0.451 112 K N 0.103 120.490 120.400 -0.022 0.000 2.211 112 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 112 K C 1.932 178.535 176.600 0.006 0.000 1.050 112 K CA 0.889 57.188 56.287 0.020 0.000 0.945 112 K CB 0.100 32.651 32.500 0.085 0.000 0.732 112 K HN 0.238 nan 8.250 nan 0.000 0.451 113 L N -0.228 120.971 121.223 -0.040 0.000 2.640 113 L HA 0.259 4.598 4.340 -0.001 0.000 0.230 113 L C 0.345 177.188 176.870 -0.045 0.000 1.123 113 L CA -0.234 54.576 54.840 -0.049 0.000 0.900 113 L CB 0.098 42.097 42.059 -0.100 0.000 1.146 113 L HN 0.049 nan 8.230 nan 0.000 0.484 114 A N 1.240 124.031 122.820 -0.048 0.000 2.519 114 A HA -0.220 4.099 4.320 -0.001 0.000 0.297 114 A C -0.178 177.376 177.584 -0.051 0.000 1.472 114 A CA 0.742 52.752 52.037 -0.045 0.000 0.739 114 A CB -2.101 16.882 19.000 -0.028 0.000 1.096 114 A HN 0.411 nan 8.150 nan 0.000 0.414 115 I N -0.776 119.751 120.570 -0.073 0.000 2.730 115 I HA 0.694 4.864 4.170 -0.001 0.000 0.298 115 I C 0.456 176.523 176.117 -0.083 0.000 1.089 115 I CA -0.159 61.099 61.300 -0.069 0.000 1.041 115 I CB 2.061 40.017 38.000 -0.073 0.000 1.235 115 I HN 0.702 nan 8.210 nan 0.000 0.423 116 A N 6.816 129.604 122.820 -0.053 0.000 2.295 116 A HA 0.614 4.933 4.320 -0.001 0.000 0.318 116 A C -1.950 175.625 177.584 -0.015 0.000 1.134 116 A CA -1.496 50.515 52.037 -0.043 0.000 0.827 116 A CB 0.250 19.238 19.000 -0.021 0.000 1.136 116 A HN 0.550 nan 8.150 nan 0.000 0.493 117 P HA -0.257 nan 4.420 nan 0.000 0.218 117 P C 0.977 178.346 177.300 0.115 0.000 1.150 117 P CA 1.796 64.987 63.100 0.152 0.000 0.841 117 P CB 0.060 31.873 31.700 0.189 0.000 0.784 118 E N -0.684 119.550 120.200 0.056 0.000 2.418 118 E HA -0.113 4.236 4.350 -0.001 0.000 0.197 118 E C 0.842 177.463 176.600 0.035 0.000 1.026 118 E CA 0.713 57.137 56.400 0.039 0.000 0.862 118 E CB -0.952 28.761 29.700 0.022 0.000 0.799 118 E HN 0.301 nan 8.360 nan 0.000 0.518 119 N N 0.978 119.698 118.700 0.033 0.000 2.322 119 N HA 0.084 4.823 4.740 -0.001 0.000 0.194 119 N C -0.350 175.183 175.510 0.038 0.000 1.126 119 N CA 0.104 53.168 53.050 0.023 0.000 0.845 119 N CB 1.169 39.657 38.487 0.003 0.000 0.976 119 N HN -0.005 nan 8.380 nan 0.000 0.475 120 V N 0.738 120.698 119.914 0.077 0.000 2.513 120 V HA 0.701 4.821 4.120 -0.001 0.000 0.299 120 V C -0.024 176.132 176.094 0.102 0.000 1.035 120 V CA -1.161 61.207 62.300 0.114 0.000 0.889 120 V CB 1.636 33.605 31.823 0.244 0.000 0.988 120 V HN 0.093 nan 8.190 nan 0.000 0.440 121 A N 4.022 126.895 122.820 0.089 0.000 2.337 121 A HA 0.831 5.151 4.320 -0.001 0.000 0.329 121 A C -1.505 176.153 177.584 0.123 0.000 1.146 121 A CA -0.544 51.547 52.037 0.090 0.000 0.800 121 A CB 1.075 20.106 19.000 0.052 0.000 1.220 121 A HN 0.879 nan 8.150 nan 0.000 0.472 122 Y N 1.687 121.992 120.300 0.010 0.000 2.373 122 Y HA 0.511 5.060 4.550 -0.001 0.000 0.336 122 Y C -1.006 174.911 175.900 0.028 0.000 0.979 122 Y CA -0.641 57.459 58.100 0.001 0.000 1.080 122 Y CB 2.013 40.436 38.460 -0.061 0.000 1.190 122 Y HN 0.474 nan 8.280 nan 0.000 0.446 123 V N 6.213 126.082 119.914 -0.075 0.000 2.328 123 V HA 0.738 4.857 4.120 -0.001 0.000 0.278 123 V C 0.308 176.455 176.094 0.089 0.000 1.021 123 V CA -0.122 62.205 62.300 0.046 0.000 0.838 123 V CB 0.693 32.509 31.823 -0.011 0.000 0.999 123 V HN 0.922 nan 8.190 nan 0.000 0.447 124 G N 2.606 111.576 108.800 0.282 0.000 2.714 124 G HA2 0.656 4.616 3.960 -0.001 0.000 0.292 124 G HA3 0.656 4.616 3.960 -0.001 0.000 0.292 124 G C -0.192 174.810 174.900 0.170 0.000 1.308 124 G CA -0.008 45.276 45.100 0.307 0.000 0.964 124 G HN 0.621 nan 8.290 nan 0.000 0.484 125 D N -1.669 118.818 120.400 0.144 0.000 2.490 125 D HA 0.126 4.765 4.640 -0.001 0.000 0.246 125 D C -0.707 175.654 176.300 0.101 0.000 1.196 125 D CA 0.096 54.156 54.000 0.101 0.000 0.812 125 D CB 1.083 41.929 40.800 0.077 0.000 1.191 125 D HN 0.228 nan 8.370 nan 0.000 0.531 126 D N -0.081 120.375 120.400 0.094 0.000 2.570 126 D HA 0.319 4.958 4.640 -0.001 0.000 0.244 126 D C 1.411 177.721 176.300 0.016 0.000 1.178 126 D CA -0.648 53.380 54.000 0.047 0.000 0.881 126 D CB 2.266 43.083 40.800 0.028 0.000 1.453 126 D HN -0.161 nan 8.370 nan 0.000 0.447 127 L N 1.345 122.520 121.223 -0.081 0.000 2.261 127 L HA -0.096 4.244 4.340 -0.001 0.000 0.216 127 L C 2.213 179.095 176.870 0.020 0.000 1.114 127 L CA 0.531 55.338 54.840 -0.055 0.000 0.777 127 L CB -0.303 41.650 42.059 -0.177 0.000 0.910 127 L HN 0.447 nan 8.230 nan 0.000 0.440 128 I N 0.306 120.874 120.570 -0.003 0.000 2.567 128 I HA -0.254 3.916 4.170 -0.001 0.000 0.257 128 I C 1.765 177.875 176.117 -0.012 0.000 1.184 128 I CA 1.465 62.766 61.300 0.002 0.000 1.451 128 I CB -0.362 37.640 38.000 0.004 0.000 1.089 128 I HN 0.222 nan 8.210 nan 0.000 0.441 129 D N -0.821 119.580 120.400 0.001 0.000 2.317 129 D HA -0.200 4.439 4.640 -0.001 0.000 0.211 129 D C 1.812 177.983 176.300 -0.214 0.000 0.966 129 D CA 0.485 54.413 54.000 -0.120 0.000 0.876 129 D CB -0.445 40.363 40.800 0.013 0.000 0.927 129 D HN 0.577 nan 8.370 nan 0.000 0.519 130 W N 2.101 123.268 121.300 -0.222 0.000 2.363 130 W HA -0.091 4.569 4.660 -0.001 0.000 0.296 130 W C -1.290 175.091 176.519 -0.230 0.000 1.212 130 W CA 0.738 57.959 57.345 -0.207 0.000 1.260 130 W CB -0.868 28.514 29.460 -0.130 0.000 1.131 130 W HN 0.020 nan 8.180 nan 0.000 0.530 131 P HA -0.214 nan 4.420 nan 0.000 0.216 131 P C 1.771 178.719 177.300 -0.586 0.000 1.150 131 P CA 2.121 64.945 63.100 -0.460 0.000 0.843 131 P CB -0.203 31.356 31.700 -0.234 0.000 0.787 132 V N -1.428 118.106 119.914 -0.633 0.000 2.346 132 V HA -0.186 3.933 4.120 -0.001 0.000 0.244 132 V C 2.409 177.961 176.094 -0.903 0.000 1.037 132 V CA 1.643 63.428 62.300 -0.857 0.000 1.029 132 V CB -1.148 30.136 31.823 -0.898 0.000 0.663 132 V HN 0.058 nan 8.190 nan 0.000 0.454 133 M N -0.174 118.918 119.600 -0.848 0.000 2.144 133 M HA -0.267 4.212 4.480 -0.001 0.000 0.260 133 M C 2.249 178.120 176.300 -0.714 0.000 1.067 133 M CA 1.972 56.905 55.300 -0.612 0.000 1.095 133 M CB -0.513 31.926 32.600 -0.268 0.000 1.365 133 M HN 0.385 nan 8.290 nan 0.000 0.406 134 E N 0.444 119.917 120.200 -1.211 0.000 2.209 134 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 134 E C 1.479 177.755 176.600 -0.540 0.000 0.993 134 E CA 1.109 56.825 56.400 -1.139 0.000 0.819 134 E CB 0.179 29.104 29.700 -1.292 0.000 0.745 134 E HN 0.504 nan 8.360 nan 0.000 0.477 135 K N 0.065 120.168 120.400 -0.494 0.000 2.352 135 K HA 0.063 4.382 4.320 -0.001 0.000 0.194 135 K C 0.793 177.298 176.600 -0.158 0.000 1.038 135 K CA 0.233 56.349 56.287 -0.286 0.000 1.023 135 K CB 0.972 33.309 32.500 -0.272 0.000 0.840 135 K HN 0.012 nan 8.250 nan 0.000 0.519 136 V N -1.816 117.971 119.914 -0.212 0.000 3.083 136 V HA 0.344 4.464 4.120 -0.001 0.000 0.306 136 V C 1.386 177.478 176.094 -0.003 0.000 1.077 136 V CA -0.191 62.080 62.300 -0.049 0.000 1.073 136 V CB 1.086 32.882 31.823 -0.045 0.000 1.081 136 V HN 0.181 nan 8.190 nan 0.000 0.474 137 G N 1.004 109.829 108.800 0.042 0.000 2.418 137 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.217 137 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.217 137 G C 0.344 175.266 174.900 0.037 0.000 1.158 137 G CA 1.168 46.289 45.100 0.035 0.000 0.771 137 G HN 0.785 nan 8.290 nan 0.000 0.545 138 L N 1.673 122.926 121.223 0.051 0.000 2.471 138 L HA 0.510 4.850 4.340 -0.001 0.000 0.263 138 L C -0.086 176.842 176.870 0.098 0.000 0.985 138 L CA -0.855 54.025 54.840 0.067 0.000 0.868 138 L CB 1.770 43.860 42.059 0.051 0.000 1.203 138 L HN 0.073 nan 8.230 nan 0.000 0.429 139 S N 3.662 119.428 115.700 0.110 0.000 2.499 139 S HA 0.851 5.320 4.470 -0.001 0.000 0.279 139 S C -0.405 174.307 174.600 0.187 0.000 1.219 139 S CA -0.642 57.647 58.200 0.148 0.000 1.062 139 S CB 1.588 64.875 63.200 0.144 0.000 0.978 139 S HN 0.367 nan 8.310 nan 0.000 0.489 140 V N 2.027 122.062 119.914 0.202 0.000 2.577 140 V HA 0.767 4.886 4.120 -0.001 0.000 0.303 140 V C 0.143 176.325 176.094 0.148 0.000 1.042 140 V CA -0.796 61.615 62.300 0.186 0.000 0.872 140 V CB 1.410 33.354 31.823 0.203 0.000 0.998 140 V HN 1.193 nan 8.190 nan 0.000 0.423 141 A N 4.186 127.053 122.820 0.080 0.000 2.305 141 A HA 0.843 5.162 4.320 -0.001 0.000 0.322 141 A C 0.024 177.602 177.584 -0.009 0.000 1.187 141 A CA -0.513 51.552 52.037 0.048 0.000 0.825 141 A CB 1.340 20.352 19.000 0.020 0.000 1.164 141 A HN 1.373 nan 8.150 nan 0.000 0.498 142 V N 0.234 120.152 119.914 0.008 0.000 3.319 142 V HA 0.506 4.625 4.120 -0.001 0.000 0.303 142 V C 1.485 177.553 176.094 -0.044 0.000 1.094 142 V CA 0.283 62.571 62.300 -0.021 0.000 1.106 142 V CB 0.155 31.982 31.823 0.005 0.000 1.099 142 V HN 1.368 nan 8.190 nan 0.000 0.476 143 A N 1.743 124.529 122.820 -0.056 0.000 1.908 143 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 143 A C 1.410 178.968 177.584 -0.043 0.000 1.181 143 A CA 1.841 53.842 52.037 -0.061 0.000 0.627 143 A CB -0.883 18.087 19.000 -0.049 0.000 0.818 143 A HN 1.186 nan 8.150 nan 0.000 0.445 144 D N -0.592 119.792 120.400 -0.027 0.000 2.738 144 D HA 0.517 5.156 4.640 -0.001 0.000 0.246 144 D C 0.272 176.566 176.300 -0.010 0.000 1.270 144 D CA 0.207 54.193 54.000 -0.023 0.000 0.833 144 D CB -0.610 40.180 40.800 -0.018 0.000 1.040 144 D HN 0.387 nan 8.370 nan 0.000 0.487 145 A N 0.436 123.254 122.820 -0.004 0.000 2.386 145 A HA 0.134 4.454 4.320 -0.001 0.000 0.246 145 A C 0.497 178.098 177.584 0.028 0.000 1.089 145 A CA -0.425 51.630 52.037 0.029 0.000 0.790 145 A CB -0.021 19.002 19.000 0.038 0.000 1.042 145 A HN 0.556 nan 8.150 nan 0.000 0.497 146 H N 0.976 120.033 119.070 -0.021 0.000 3.115 146 H HA -0.028 4.528 4.556 -0.001 0.000 0.324 146 H C -1.584 173.713 175.328 -0.051 0.000 1.007 146 H CA -0.335 55.694 56.048 -0.033 0.000 1.385 146 H CB 0.651 30.395 29.762 -0.031 0.000 1.351 146 H HN 0.241 nan 8.280 nan 0.000 0.592 147 P HA -0.149 nan 4.420 nan 0.000 0.217 147 P C 1.703 178.937 177.300 -0.111 0.000 1.148 147 P CA 1.134 64.084 63.100 -0.251 0.000 0.828 147 P CB 0.166 31.679 31.700 -0.312 0.000 0.783 148 L N -2.079 119.169 121.223 0.041 0.000 2.313 148 L HA -0.058 4.281 4.340 -0.001 0.000 0.214 148 L C 2.206 179.030 176.870 -0.077 0.000 1.119 148 L CA 0.471 55.331 54.840 0.033 0.000 0.809 148 L CB -0.580 41.537 42.059 0.096 0.000 0.933 148 L HN 0.002 nan 8.230 nan 0.000 0.449 149 L N -0.081 121.136 121.223 -0.011 0.000 2.179 149 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 149 L C 2.276 179.079 176.870 -0.112 0.000 1.096 149 L CA 1.366 56.140 54.840 -0.109 0.000 0.779 149 L CB -0.153 41.908 42.059 0.004 0.000 0.922 149 L HN 0.067 nan 8.230 nan 0.000 0.443 150 I N 0.520 121.048 120.570 -0.070 0.000 2.118 150 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 150 I C -0.325 175.743 176.117 -0.082 0.000 1.070 150 I CA 1.537 62.796 61.300 -0.069 0.000 1.327 150 I CB -1.733 36.226 38.000 -0.069 0.000 1.034 150 I HN 0.295 nan 8.210 nan 0.000 0.405 151 P HA -0.064 nan 4.420 nan 0.000 0.230 151 P C 1.246 178.481 177.300 -0.109 0.000 1.158 151 P CA 1.098 64.142 63.100 -0.093 0.000 0.769 151 P CB -0.087 31.554 31.700 -0.099 0.000 0.807 152 R N -0.594 119.790 120.500 -0.193 0.000 2.200 152 R HA 0.252 4.591 4.340 -0.001 0.000 0.208 152 R C 0.988 177.298 176.300 0.017 0.000 1.033 152 R CA 0.093 56.025 56.100 -0.281 0.000 1.000 152 R CB -0.170 29.564 30.300 -0.944 0.000 0.906 152 R HN 0.128 nan 8.270 nan 0.000 0.462 153 A N 1.182 124.032 122.820 0.051 0.000 2.322 153 A HA 0.107 4.426 4.320 -0.001 0.000 0.269 153 A C 0.244 177.904 177.584 0.126 0.000 1.094 153 A CA -0.580 51.544 52.037 0.145 0.000 0.807 153 A CB 0.533 19.598 19.000 0.109 0.000 1.047 153 A HN 0.033 nan 8.150 nan 0.000 0.487 154 D N -0.816 119.678 120.400 0.157 0.000 2.144 154 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 154 D C -0.329 176.094 176.300 0.205 0.000 0.978 154 D CA 2.034 56.125 54.000 0.151 0.000 0.833 154 D CB 0.018 40.901 40.800 0.138 0.000 0.961 154 D HN 0.519 nan 8.370 nan 0.000 0.470 155 Y N 0.285 120.614 120.300 0.048 0.000 2.421 155 Y HA 0.367 4.917 4.550 -0.001 0.000 0.339 155 Y C -1.344 174.572 175.900 0.028 0.000 0.996 155 Y CA -1.019 57.100 58.100 0.032 0.000 1.046 155 Y CB 1.641 40.116 38.460 0.026 0.000 1.226 155 Y HN -0.397 nan 8.280 nan 0.000 0.445 156 V N 5.435 124.987 119.914 -0.603 0.000 2.384 156 V HA 0.341 4.461 4.120 -0.001 0.000 0.287 156 V C 0.053 175.639 176.094 -0.847 0.000 1.020 156 V CA -0.646 61.347 62.300 -0.511 0.000 0.850 156 V CB 1.468 33.130 31.823 -0.267 0.000 0.987 156 V HN 0.891 nan 8.190 nan 0.000 0.436 157 T N 2.489 116.727 114.554 -0.527 0.000 2.900 157 T HA 0.212 4.562 4.350 -0.001 0.000 0.307 157 T C 0.974 175.531 174.700 -0.239 0.000 1.065 157 T CA -0.246 61.631 62.100 -0.373 0.000 1.105 157 T CB 0.988 69.768 68.868 -0.145 0.000 0.979 157 T HN 0.507 nan 8.240 nan 0.000 0.544 158 R N 0.626 121.036 120.500 -0.149 0.000 2.161 158 R HA 0.281 4.620 4.340 -0.001 0.000 0.213 158 R C 0.501 176.790 176.300 -0.018 0.000 1.055 158 R CA 0.543 56.616 56.100 -0.044 0.000 0.996 158 R CB -0.124 30.219 30.300 0.070 0.000 0.901 158 R HN 0.619 nan 8.270 nan 0.000 0.456 159 I N 0.591 121.135 120.570 -0.042 0.000 2.428 159 I HA 0.336 4.505 4.170 -0.001 0.000 0.296 159 I C 0.503 176.608 176.117 -0.019 0.000 0.985 159 I CA -1.508 59.787 61.300 -0.008 0.000 1.260 159 I CB 0.983 38.986 38.000 0.005 0.000 1.389 159 I HN 0.017 nan 8.210 nan 0.000 0.484 160 A N 4.112 126.932 122.820 0.001 0.000 2.332 160 A HA 0.567 4.887 4.320 -0.001 0.000 0.258 160 A C 0.783 178.373 177.584 0.011 0.000 1.087 160 A CA -0.118 51.919 52.037 0.000 0.000 0.802 160 A CB -0.028 18.974 19.000 0.005 0.000 1.042 160 A HN 0.914 nan 8.150 nan 0.000 0.489 161 G N -0.719 108.089 108.800 0.013 0.000 2.305 161 G HA2 0.490 4.449 3.960 -0.001 0.000 0.243 161 G HA3 0.490 4.449 3.960 -0.001 0.000 0.243 161 G C 1.208 176.128 174.900 0.032 0.000 1.288 161 G CA 0.571 45.687 45.100 0.026 0.000 0.901 161 G HN 2.331 nan 8.290 nan 0.000 0.516 162 G N 2.130 110.959 108.800 0.050 0.000 2.155 162 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.257 162 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.257 162 G C 1.144 176.079 174.900 0.058 0.000 0.983 162 G CA 0.534 45.670 45.100 0.059 0.000 0.676 162 G HN 0.733 nan 8.290 nan 0.000 0.528 163 R N -0.524 120.008 120.500 0.052 0.000 2.535 163 R HA 0.422 4.762 4.340 -0.001 0.000 0.323 163 R C 1.546 177.885 176.300 0.064 0.000 0.979 163 R CA 0.823 56.955 56.100 0.054 0.000 1.120 163 R CB 0.666 30.992 30.300 0.043 0.000 1.306 163 R HN 1.341 nan 8.270 nan 0.000 0.540 164 G N 0.148 108.987 108.800 0.066 0.000 2.173 164 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.142 164 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.142 164 G C 0.863 175.782 174.900 0.032 0.000 1.019 164 G CA 0.128 45.272 45.100 0.072 0.000 0.699 164 G HN 0.294 nan 8.290 nan 0.000 0.495 165 A N -0.142 122.688 122.820 0.017 0.000 1.933 165 A HA 0.281 4.601 4.320 -0.001 0.000 0.218 165 A C 2.512 180.090 177.584 -0.010 0.000 1.175 165 A CA 2.528 54.555 52.037 -0.016 0.000 0.628 165 A CB -0.353 18.647 19.000 -0.000 0.000 0.814 165 A HN 1.042 nan 8.150 nan 0.000 0.444 166 V N -0.037 119.889 119.914 0.021 0.000 2.427 166 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 166 V C 2.644 178.755 176.094 0.029 0.000 1.051 166 V CA 2.218 64.533 62.300 0.025 0.000 1.048 166 V CB -0.772 31.073 31.823 0.037 0.000 0.666 166 V HN 0.651 nan 8.190 nan 0.000 0.456 167 R N 0.997 121.527 120.500 0.051 0.000 2.091 167 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 167 R C 2.228 178.566 176.300 0.062 0.000 1.136 167 R CA 2.276 58.428 56.100 0.088 0.000 0.959 167 R CB -0.661 29.721 30.300 0.138 0.000 0.856 167 R HN 0.663 nan 8.270 nan 0.000 0.437 168 E N -0.586 119.574 120.200 -0.067 0.000 2.058 168 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 168 E C 1.722 178.249 176.600 -0.122 0.000 0.997 168 E CA 1.852 58.050 56.400 -0.337 0.000 0.801 168 E CB -0.001 29.274 29.700 -0.708 0.000 0.746 168 E HN 0.234 nan 8.360 nan 0.000 0.450 169 V N 0.614 120.504 119.914 -0.041 0.000 2.307 169 V HA -0.324 3.795 4.120 -0.001 0.000 0.245 169 V C 2.633 178.724 176.094 -0.003 0.000 1.045 169 V CA 1.676 63.974 62.300 -0.002 0.000 1.024 169 V CB -0.574 31.266 31.823 0.030 0.000 0.651 169 V HN 0.551 nan 8.190 nan 0.000 0.449 170 C N 0.183 119.491 119.300 0.013 0.000 2.401 170 C HA -0.197 4.262 4.460 -0.001 0.000 0.276 170 C C 2.560 177.573 174.990 0.038 0.000 1.233 170 C CA 1.144 60.174 59.018 0.021 0.000 1.753 170 C CB -1.124 26.633 27.740 0.028 0.000 2.029 170 C HN 0.601 nan 8.230 nan 0.000 0.478 171 D N 0.321 120.768 120.400 0.078 0.000 2.123 171 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 171 D C 1.921 178.268 176.300 0.078 0.000 0.992 171 D CA 0.909 54.982 54.000 0.121 0.000 0.833 171 D CB -0.543 40.414 40.800 0.261 0.000 0.954 171 D HN 0.389 nan 8.370 nan 0.000 0.455 172 L N 0.475 121.718 121.223 0.033 0.000 2.017 172 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 172 L C 2.281 179.129 176.870 -0.036 0.000 1.073 172 L CA 1.261 56.081 54.840 -0.033 0.000 0.745 172 L CB -0.332 41.634 42.059 -0.154 0.000 0.894 172 L HN 0.014 nan 8.230 nan 0.000 0.432 173 L N -1.102 120.103 121.223 -0.029 0.000 2.012 173 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 173 L C 2.517 179.381 176.870 -0.010 0.000 1.073 173 L CA 1.452 56.279 54.840 -0.022 0.000 0.748 173 L CB -0.740 41.310 42.059 -0.015 0.000 0.891 173 L HN 0.325 nan 8.230 nan 0.000 0.431 174 L N -0.686 120.538 121.223 0.002 0.000 2.141 174 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 174 L C 2.565 179.440 176.870 0.010 0.000 1.094 174 L CA 0.597 55.441 54.840 0.007 0.000 0.763 174 L CB -0.373 41.695 42.059 0.014 0.000 0.908 174 L HN 0.284 nan 8.230 nan 0.000 0.437 175 L N 0.393 121.624 121.223 0.014 0.000 2.056 175 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 175 L C 2.587 179.458 176.870 0.001 0.000 1.078 175 L CA 1.982 56.829 54.840 0.013 0.000 0.749 175 L CB -0.594 41.477 42.059 0.021 0.000 0.901 175 L HN 0.107 nan 8.230 nan 0.000 0.433 176 A N -1.331 121.484 122.820 -0.009 0.000 1.968 176 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 176 A C 2.016 179.595 177.584 -0.008 0.000 1.169 176 A CA 1.361 53.389 52.037 -0.014 0.000 0.638 176 A CB -0.408 18.577 19.000 -0.026 0.000 0.812 176 A HN 0.670 nan 8.150 nan 0.000 0.446 177 Q N -1.498 118.298 119.800 -0.006 0.000 2.222 177 Q HA 0.304 4.643 4.340 -0.001 0.000 0.206 177 Q C 1.138 177.137 176.000 -0.002 0.000 0.877 177 Q CA 0.248 56.049 55.803 -0.005 0.000 0.958 177 Q CB 0.311 29.045 28.738 -0.006 0.000 1.075 177 Q HN 0.787 nan 8.270 nan 0.000 0.483 178 G N 1.662 110.462 108.800 0.000 0.000 2.284 178 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.261 178 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.261 178 G C 1.015 175.917 174.900 0.004 0.000 0.997 178 G CA 0.870 45.971 45.100 0.003 0.000 0.621 178 G HN 0.358 nan 8.290 nan 0.000 0.534 179 K N -0.111 120.291 120.400 0.003 0.000 2.432 179 K HA 0.344 4.663 4.320 -0.001 0.000 0.196 179 K C 1.511 178.115 176.600 0.008 0.000 1.038 179 K CA 0.128 56.416 56.287 0.003 0.000 0.986 179 K CB 0.063 32.561 32.500 -0.003 0.000 0.782 179 K HN 0.404 nan 8.250 nan 0.000 0.485 180 L N 0.000 121.231 121.223 0.014 0.000 2.949 180 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 180 L CA 0.000 54.856 54.840 0.027 0.000 0.813 180 L CB 0.000 42.078 42.059 0.031 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502