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 1tkp_1_D DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.583 177.584 -0.002 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 7 A CB 0.000 19.000 19.000 0.000 0.000 0.831 8 R N 0.169 120.668 120.500 -0.002 0.000 2.115 8 R HA 0.285 4.625 4.340 -0.000 0.000 0.226 8 R C 0.734 177.031 176.300 -0.004 0.000 1.100 8 R CA 1.725 57.823 56.100 -0.003 0.000 0.980 8 R CB 0.117 30.415 30.300 -0.003 0.000 0.875 8 R HN 1.181 nan 8.270 nan 0.000 0.445 9 A N -0.939 121.878 122.820 -0.004 0.000 2.606 9 A HA 0.499 4.819 4.320 -0.000 0.000 0.293 9 A C -1.133 176.448 177.584 -0.004 0.000 1.082 9 A CA -0.564 51.469 52.037 -0.006 0.000 0.685 9 A CB 1.987 20.981 19.000 -0.010 0.000 1.284 9 A HN 0.017 nan 8.150 nan 0.000 0.408 10 T N 1.536 116.088 114.554 -0.004 0.000 2.797 10 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 10 T C 0.480 175.180 174.700 -0.000 0.000 0.991 10 T CA 0.470 62.570 62.100 -0.000 0.000 0.979 10 T CB 1.297 70.165 68.868 0.000 0.000 0.943 10 T HN 1.572 nan 8.240 nan 0.000 0.444 11 A N 1.958 124.782 122.820 0.007 0.000 2.587 11 A HA 0.461 4.780 4.320 -0.000 0.000 0.233 11 A C 1.675 179.265 177.584 0.011 0.000 1.049 11 A CA 0.718 52.763 52.037 0.013 0.000 0.754 11 A CB -0.833 18.190 19.000 0.038 0.000 0.977 11 A HN 1.694 nan 8.150 nan 0.000 0.509 12 G N 0.758 109.560 108.800 0.003 0.000 2.304 12 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 12 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 12 G C 0.302 175.194 174.900 -0.013 0.000 1.014 12 G CA 0.737 45.837 45.100 -0.000 0.000 0.619 12 G HN 1.041 nan 8.290 nan 0.000 0.525 13 E N 0.050 120.241 120.200 -0.015 0.000 2.383 13 E HA 0.498 4.848 4.350 -0.000 0.000 0.264 13 E C -0.318 176.267 176.600 -0.025 0.000 1.050 13 E CA -0.212 56.178 56.400 -0.016 0.000 0.896 13 E CB 1.113 30.805 29.700 -0.013 0.000 0.982 13 E HN 0.188 nan 8.360 nan 0.000 0.424 14 V N 3.604 123.504 119.914 -0.024 0.000 2.577 14 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 14 V C 0.361 176.441 176.094 -0.023 0.000 1.042 14 V CA -0.506 61.776 62.300 -0.029 0.000 0.872 14 V CB 1.553 33.355 31.823 -0.035 0.000 0.998 14 V HN 0.885 nan 8.190 nan 0.000 0.423 15 E N 3.877 124.063 120.200 -0.022 0.000 2.526 15 E HA 0.379 4.729 4.350 -0.000 0.000 0.208 15 E C 0.881 177.470 176.600 -0.018 0.000 0.997 15 E CA 0.534 56.923 56.400 -0.018 0.000 0.961 15 E CB 0.871 30.562 29.700 -0.015 0.000 1.030 15 E HN 1.045 nan 8.360 nan 0.000 0.483 16 G N 1.314 110.101 108.800 -0.021 0.000 2.598 16 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.269 16 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.269 16 G C -0.249 174.640 174.900 -0.018 0.000 1.289 16 G CA 0.164 45.252 45.100 -0.021 0.000 0.926 16 G HN 0.682 nan 8.290 nan 0.000 0.567 17 S N -1.156 114.534 115.700 -0.016 0.000 2.592 17 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 17 S C 0.504 175.098 174.600 -0.011 0.000 1.169 17 S CA 0.559 58.752 58.200 -0.013 0.000 0.958 17 S CB 1.564 64.756 63.200 -0.013 0.000 1.095 17 S HN 0.576 nan 8.310 nan 0.000 0.471 18 D N 3.480 123.875 120.400 -0.009 0.000 2.144 18 D HA -0.089 4.550 4.640 -0.000 0.000 0.199 18 D C 2.159 178.456 176.300 -0.006 0.000 0.984 18 D CA 1.558 55.554 54.000 -0.007 0.000 0.834 18 D CB -0.172 40.624 40.800 -0.006 0.000 0.955 18 D HN 0.698 nan 8.370 nan 0.000 0.465 19 A N 1.248 124.065 122.820 -0.006 0.000 1.883 19 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 19 A C 2.256 179.838 177.584 -0.004 0.000 1.186 19 A CA 1.050 53.084 52.037 -0.004 0.000 0.624 19 A CB -0.762 18.236 19.000 -0.005 0.000 0.822 19 A HN 0.216 nan 8.150 nan 0.000 0.444 20 L N -1.215 120.005 121.223 -0.005 0.000 2.591 20 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 20 L C 0.157 177.024 176.870 -0.005 0.000 1.133 20 L CA -0.241 54.597 54.840 -0.004 0.000 0.880 20 L CB -0.194 41.861 42.059 -0.007 0.000 1.033 20 L HN 0.333 nan 8.230 nan 0.000 0.450 21 R N 0.402 120.899 120.500 -0.006 0.000 3.251 21 R HA -0.203 4.136 4.340 -0.000 0.000 0.249 21 R C -0.312 175.982 176.300 -0.010 0.000 0.949 21 R CA 0.626 56.722 56.100 -0.006 0.000 0.645 21 R CB -1.825 28.473 30.300 -0.002 0.000 1.065 21 R HN 0.267 nan 8.270 nan 0.000 0.452 22 M N 1.551 121.143 119.600 -0.013 0.000 2.053 22 M HA 0.171 4.651 4.480 -0.000 0.000 0.297 22 M C -0.703 175.587 176.300 -0.018 0.000 0.921 22 M CA -0.974 54.315 55.300 -0.018 0.000 0.918 22 M CB 1.195 33.782 32.600 -0.022 0.000 1.499 22 M HN 0.203 nan 8.290 nan 0.000 0.422 23 D N 2.948 123.338 120.400 -0.017 0.000 2.368 23 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 23 D C 1.014 177.303 176.300 -0.018 0.000 1.169 23 D CA 0.080 54.070 54.000 -0.015 0.000 0.906 23 D CB 0.834 41.626 40.800 -0.013 0.000 1.187 23 D HN 0.617 nan 8.370 nan 0.000 0.435 24 A N 1.280 124.090 122.820 -0.017 0.000 2.024 24 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 24 A C 1.822 179.394 177.584 -0.020 0.000 1.164 24 A CA 1.942 53.968 52.037 -0.019 0.000 0.643 24 A CB -0.838 18.153 19.000 -0.016 0.000 0.806 24 A HN 0.818 nan 8.150 nan 0.000 0.451 25 D N -0.253 120.137 120.400 -0.017 0.000 2.084 25 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 25 D C 2.024 178.311 176.300 -0.021 0.000 0.985 25 D CA 1.446 55.435 54.000 -0.017 0.000 0.826 25 D CB -0.468 40.324 40.800 -0.013 0.000 0.978 25 D HN 0.452 nan 8.370 nan 0.000 0.456 26 R N 0.370 120.856 120.500 -0.023 0.000 2.081 26 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 26 R C 2.533 178.812 176.300 -0.035 0.000 1.131 26 R CA 1.399 57.481 56.100 -0.030 0.000 0.960 26 R CB -0.519 29.761 30.300 -0.034 0.000 0.856 26 R HN 0.275 nan 8.270 nan 0.000 0.436 27 A N 1.272 124.072 122.820 -0.034 0.000 1.933 27 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 27 A C 2.054 179.613 177.584 -0.043 0.000 1.175 27 A CA 1.598 53.612 52.037 -0.038 0.000 0.628 27 A CB -0.432 18.547 19.000 -0.034 0.000 0.814 27 A HN 0.452 nan 8.150 nan 0.000 0.444 28 E N -0.168 120.010 120.200 -0.037 0.000 2.110 28 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 28 E C 2.102 178.675 176.600 -0.045 0.000 0.988 28 E CA 1.430 57.807 56.400 -0.039 0.000 0.804 28 E CB -0.198 29.485 29.700 -0.028 0.000 0.745 28 E HN 0.761 nan 8.360 nan 0.000 0.458 29 Q N -0.243 119.532 119.800 -0.041 0.000 2.030 29 Q HA -0.199 4.140 4.340 -0.000 0.000 0.204 29 Q C 2.529 178.486 176.000 -0.071 0.000 0.986 29 Q CA 1.877 57.653 55.803 -0.045 0.000 0.843 29 Q CB -0.223 28.494 28.738 -0.033 0.000 0.904 29 Q HN 0.466 nan 8.270 nan 0.000 0.420 30 C N -0.186 119.070 119.300 -0.073 0.000 2.457 30 C HA -0.038 4.422 4.460 -0.000 0.000 0.278 30 C C 2.756 177.675 174.990 -0.119 0.000 1.309 30 C CA 0.057 59.016 59.018 -0.098 0.000 1.735 30 C CB -0.779 26.916 27.740 -0.074 0.000 1.992 30 C HN 0.315 nan 8.230 nan 0.000 0.493 31 V N 1.737 121.595 119.914 -0.093 0.000 2.287 31 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 31 V C 2.140 178.165 176.094 -0.114 0.000 1.053 31 V CA 2.344 64.584 62.300 -0.100 0.000 1.027 31 V CB -0.698 31.075 31.823 -0.083 0.000 0.646 31 V HN 0.481 nan 8.190 nan 0.000 0.447 32 D N 0.284 120.626 120.400 -0.096 0.000 2.149 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 32 D C 2.154 178.380 176.300 -0.124 0.000 0.990 32 D CA 1.619 55.572 54.000 -0.079 0.000 0.839 32 D CB -0.287 40.486 40.800 -0.044 0.000 0.948 32 D HN 0.480 nan 8.370 nan 0.000 0.460 33 A N 0.565 123.245 122.820 -0.233 0.000 1.897 33 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 33 A C 2.374 179.704 177.584 -0.423 0.000 1.181 33 A CA 0.640 52.347 52.037 -0.550 0.000 0.620 33 A CB -0.669 17.778 19.000 -0.922 0.000 0.821 33 A HN 0.177 nan 8.150 nan 0.000 0.443 34 L N -0.364 120.706 121.223 -0.254 0.000 2.141 34 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 34 L C 2.333 179.158 176.870 -0.074 0.000 1.094 34 L CA 1.112 55.869 54.840 -0.138 0.000 0.763 34 L CB -0.517 41.479 42.059 -0.105 0.000 0.908 34 L HN 0.364 nan 8.230 nan 0.000 0.437 35 N N 0.127 118.773 118.700 -0.091 0.000 2.270 35 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 35 N C 1.774 177.352 175.510 0.112 0.000 1.016 35 N CA 1.241 54.242 53.050 -0.081 0.000 0.870 35 N CB 0.110 38.415 38.487 -0.304 0.000 0.979 35 N HN 0.271 nan 8.380 nan 0.000 0.431 36 A N 0.652 123.523 122.820 0.087 0.000 1.929 36 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 36 A C 1.763 179.425 177.584 0.130 0.000 1.176 36 A CA 1.286 53.406 52.037 0.138 0.000 0.628 36 A CB -0.334 18.737 19.000 0.118 0.000 0.816 36 A HN 0.146 nan 8.150 nan 0.000 0.444 37 D N -0.106 120.362 120.400 0.112 0.000 2.116 37 D HA -0.174 4.465 4.640 -0.000 0.000 0.193 37 D C 1.836 178.179 176.300 0.070 0.000 0.998 37 D CA 1.451 55.515 54.000 0.106 0.000 0.836 37 D CB -0.531 40.335 40.800 0.110 0.000 0.951 37 D HN 0.342 nan 8.370 nan 0.000 0.449 38 L N 1.101 122.367 121.223 0.071 0.000 2.013 38 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 38 L C 2.168 179.128 176.870 0.150 0.000 1.073 38 L CA 2.130 57.017 54.840 0.079 0.000 0.753 38 L CB -0.988 41.132 42.059 0.101 0.000 0.890 38 L HN 0.008 nan 8.230 nan 0.000 0.432 39 A N -0.610 122.329 122.820 0.199 0.000 1.908 39 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 39 A C 2.134 179.796 177.584 0.130 0.000 1.181 39 A CA 2.072 54.212 52.037 0.171 0.000 0.627 39 A CB -0.750 18.309 19.000 0.098 0.000 0.818 39 A HN 0.642 nan 8.150 nan 0.000 0.445 40 N N -0.330 118.424 118.700 0.089 0.000 2.290 40 N HA -0.047 4.692 4.740 -0.000 0.000 0.179 40 N C 1.685 177.213 175.510 0.030 0.000 1.016 40 N CA 1.337 54.418 53.050 0.053 0.000 0.871 40 N CB -0.322 38.188 38.487 0.038 0.000 0.987 40 N HN 0.235 nan 8.380 nan 0.000 0.431 41 V N 0.413 120.331 119.914 0.007 0.000 2.427 41 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 41 V C 1.765 177.840 176.094 -0.032 0.000 1.051 41 V CA 1.295 63.557 62.300 -0.064 0.000 1.048 41 V CB -0.585 31.165 31.823 -0.123 0.000 0.666 41 V HN 0.323 nan 8.190 nan 0.000 0.456 42 Y N -0.024 120.299 120.300 0.038 0.000 2.314 42 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 42 Y C 2.450 178.472 175.900 0.203 0.000 1.129 42 Y CA 1.255 59.414 58.100 0.098 0.000 1.201 42 Y CB 0.260 38.773 38.460 0.089 0.000 0.999 42 Y HN 0.258 nan 8.280 nan 0.000 0.541 43 V N -1.107 118.983 119.914 0.294 0.000 2.548 43 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 43 V C 1.987 178.146 176.094 0.109 0.000 1.055 43 V CA 1.534 63.958 62.300 0.207 0.000 1.065 43 V CB -0.781 31.105 31.823 0.105 0.000 0.681 43 V HN 0.404 nan 8.190 nan 0.000 0.462 44 L N 0.313 121.553 121.223 0.028 0.000 2.046 44 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 44 L C 2.464 179.264 176.870 -0.117 0.000 1.077 44 L CA 2.801 57.576 54.840 -0.107 0.000 0.747 44 L CB -1.198 40.721 42.059 -0.232 0.000 0.896 44 L HN 0.549 nan 8.230 nan 0.000 0.432 45 Y N -0.477 119.729 120.300 -0.156 0.000 2.128 45 Y HA -0.310 4.239 4.550 -0.000 0.000 0.284 45 Y C 2.615 178.362 175.900 -0.255 0.000 1.154 45 Y CA 2.295 60.267 58.100 -0.212 0.000 1.149 45 Y CB -0.523 37.824 38.460 -0.188 0.000 0.976 45 Y HN 0.371 nan 8.280 nan 0.000 0.505 46 H N -0.297 118.691 119.070 -0.137 0.000 2.457 46 H HA -0.131 4.424 4.556 -0.000 0.000 0.294 46 H C 2.068 177.166 175.328 -0.384 0.000 1.064 46 H CA 1.764 57.644 56.048 -0.280 0.000 1.330 46 H CB -0.037 29.718 29.762 -0.011 0.000 1.395 46 H HN 0.560 nan 8.280 nan 0.000 0.541 47 Q N 0.419 120.087 119.800 -0.220 0.000 2.163 47 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 47 Q C 2.333 177.976 176.000 -0.595 0.000 0.954 47 Q CA 0.199 55.787 55.803 -0.359 0.000 0.851 47 Q CB 0.269 28.878 28.738 -0.216 0.000 0.928 47 Q HN 0.333 nan 8.270 nan 0.000 0.459 48 L N 0.554 121.516 121.223 -0.434 0.000 2.017 48 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 48 L C 2.426 178.985 176.870 -0.519 0.000 1.073 48 L CA 0.935 55.554 54.840 -0.368 0.000 0.745 48 L CB -0.432 41.445 42.059 -0.303 0.000 0.894 48 L HN 0.106 nan 8.230 nan 0.000 0.432 49 K N 0.472 120.393 120.400 -0.799 0.000 2.059 49 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 49 K C 2.004 177.784 176.600 -1.367 0.000 1.050 49 K CA 1.506 57.077 56.287 -1.193 0.000 0.927 49 K CB -0.450 31.204 32.500 -1.410 0.000 0.714 49 K HN 0.257 nan 8.250 nan 0.000 0.447 50 K N 0.210 120.076 120.400 -0.891 0.000 2.032 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 50 K C 2.058 178.612 176.600 -0.077 0.000 1.048 50 K CA 1.631 57.694 56.287 -0.373 0.000 0.927 50 K CB -0.131 32.217 32.500 -0.254 0.000 0.712 50 K HN 0.408 nan 8.250 nan 0.000 0.441 51 H N -2.054 116.966 119.070 -0.082 0.000 2.395 51 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 51 H C 2.177 177.555 175.328 0.083 0.000 1.070 51 H CA 1.141 57.209 56.048 0.033 0.000 1.356 51 H CB -0.044 29.744 29.762 0.042 0.000 1.401 51 H HN 0.402 nan 8.280 nan 0.000 0.524 52 H N 0.237 119.306 119.070 -0.002 0.000 2.290 52 H HA -0.210 4.346 4.556 -0.000 0.000 0.298 52 H C 1.661 177.171 175.328 0.304 0.000 1.087 52 H CA 2.004 58.065 56.048 0.021 0.000 1.291 52 H CB -0.294 29.278 29.762 -0.317 0.000 1.369 52 H HN 0.353 nan 8.280 nan 0.000 0.492 53 W N 0.580 121.930 121.300 0.083 0.000 2.363 53 W HA -0.056 4.604 4.660 -0.000 0.000 0.296 53 W C 1.525 178.066 176.519 0.036 0.000 1.212 53 W CA 0.913 58.270 57.345 0.020 0.000 1.260 53 W CB -0.587 28.912 29.460 0.064 0.000 1.131 53 W HN 0.394 nan 8.180 nan 0.000 0.530 54 N N -0.615 118.278 118.700 0.322 0.000 2.250 54 N HA -0.022 4.717 4.740 -0.000 0.000 0.190 54 N C 0.460 176.056 175.510 0.144 0.000 1.116 54 N CA 0.100 53.273 53.050 0.205 0.000 0.881 54 N CB 0.490 39.100 38.487 0.204 0.000 1.006 54 N HN -0.204 nan 8.380 nan 0.000 0.491 55 V N 1.891 121.918 119.914 0.188 0.000 2.720 55 V HA -0.061 4.059 4.120 -0.000 0.000 0.307 55 V C -0.008 176.172 176.094 0.144 0.000 1.071 55 V CA 0.680 63.081 62.300 0.168 0.000 1.199 55 V CB 0.278 32.223 31.823 0.202 0.000 0.900 55 V HN 0.168 nan 8.190 nan 0.000 0.494 56 E N 3.773 124.017 120.200 0.075 0.000 2.393 56 E HA 0.758 5.108 4.350 -0.000 0.000 0.273 56 E C -0.062 176.563 176.600 0.043 0.000 0.918 56 E CA -0.206 56.172 56.400 -0.037 0.000 0.773 56 E CB 2.167 31.813 29.700 -0.090 0.000 1.275 56 E HN 1.224 nan 8.360 nan 0.000 0.451 57 G N 0.099 108.911 108.800 0.020 0.000 2.362 57 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.517 57 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.517 57 G C 0.434 175.411 174.900 0.128 0.000 1.256 57 G CA -0.175 44.955 45.100 0.050 0.000 1.027 57 G HN 0.628 nan 8.290 nan 0.000 0.491 58 A N -0.801 122.070 122.820 0.085 0.000 2.024 58 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 58 A C 1.657 179.304 177.584 0.105 0.000 1.164 58 A CA 2.610 54.699 52.037 0.087 0.000 0.643 58 A CB -0.308 18.723 19.000 0.051 0.000 0.806 58 A HN 0.809 nan 8.150 nan 0.000 0.451 59 E N -1.457 118.804 120.200 0.102 0.000 2.651 59 E HA 0.224 4.573 4.350 -0.000 0.000 0.208 59 E C 0.802 177.429 176.600 0.044 0.000 0.997 59 E CA -0.217 56.217 56.400 0.056 0.000 1.020 59 E CB -0.038 29.671 29.700 0.016 0.000 1.052 59 E HN 0.778 nan 8.360 nan 0.000 0.465 60 F N -0.042 119.914 119.950 0.008 0.000 2.259 60 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 60 F C 1.967 177.808 175.800 0.069 0.000 1.088 60 F CA 0.692 58.703 58.000 0.018 0.000 1.358 60 F CB 0.121 39.117 39.000 -0.007 0.000 1.040 60 F HN -0.097 nan 8.300 nan 0.000 0.505 61 R N 0.723 120.510 120.500 -1.189 0.000 2.057 61 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 61 R C 2.018 178.142 176.300 -0.293 0.000 1.136 61 R CA 1.937 57.396 56.100 -1.068 0.000 0.952 61 R CB -0.840 29.009 30.300 -0.751 0.000 0.848 61 R HN 0.398 nan 8.270 nan 0.000 0.430 62 D N 0.177 120.488 120.400 -0.148 0.000 2.170 62 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 62 D C 1.910 178.277 176.300 0.112 0.000 1.004 62 D CA 1.531 55.542 54.000 0.019 0.000 0.860 62 D CB -0.035 40.801 40.800 0.060 0.000 0.931 62 D HN 0.239 nan 8.370 nan 0.000 0.448 63 L N -1.184 120.064 121.223 0.042 0.000 2.109 63 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 63 L C 2.321 179.315 176.870 0.206 0.000 1.086 63 L CA 1.025 55.908 54.840 0.071 0.000 0.760 63 L CB -0.466 41.550 42.059 -0.072 0.000 0.910 63 L HN 0.228 nan 8.230 nan 0.000 0.437 64 H N 0.181 119.280 119.070 0.047 0.000 2.387 64 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 64 H C 2.070 177.534 175.328 0.227 0.000 1.099 64 H CA 1.810 57.917 56.048 0.098 0.000 1.315 64 H CB 0.069 29.811 29.762 -0.033 0.000 1.380 64 H HN 0.177 nan 8.280 nan 0.000 0.513 65 L N -1.224 120.054 121.223 0.091 0.000 2.049 65 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 65 L C 2.267 179.181 176.870 0.073 0.000 1.074 65 L CA 1.089 55.960 54.840 0.052 0.000 0.749 65 L CB -0.603 41.517 42.059 0.101 0.000 0.907 65 L HN 0.277 nan 8.230 nan 0.000 0.439 66 F N 0.996 120.990 119.950 0.073 0.000 2.065 66 F HA -0.289 4.237 4.527 -0.000 0.000 0.298 66 F C 2.167 178.013 175.800 0.077 0.000 1.112 66 F CA 1.788 59.859 58.000 0.118 0.000 1.212 66 F CB -0.319 38.827 39.000 0.243 0.000 0.975 66 F HN -0.122 nan 8.300 nan 0.000 0.476 67 L N -0.051 121.095 121.223 -0.128 0.000 2.056 67 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 67 L C 2.892 179.549 176.870 -0.355 0.000 1.078 67 L CA 1.121 55.816 54.840 -0.241 0.000 0.749 67 L CB -1.622 40.481 42.059 0.074 0.000 0.901 67 L HN 0.369 nan 8.230 nan 0.000 0.433 68 G N -0.015 108.563 108.800 -0.370 0.000 2.556 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 68 G C 1.443 176.109 174.900 -0.390 0.000 1.156 68 G CA 1.180 45.907 45.100 -0.621 0.000 0.766 68 G HN 0.434 nan 8.290 nan 0.000 0.583 69 E N 0.229 120.253 120.200 -0.293 0.000 2.107 69 E HA 0.122 4.471 4.350 -0.000 0.000 0.191 69 E C 2.933 179.383 176.600 -0.251 0.000 0.982 69 E CA 0.588 56.858 56.400 -0.217 0.000 0.809 69 E CB -0.138 29.483 29.700 -0.131 0.000 0.756 69 E HN 0.427 nan 8.360 nan 0.000 0.459 70 A N 1.408 123.989 122.820 -0.398 0.000 1.930 70 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 70 A C 2.375 179.850 177.584 -0.182 0.000 1.175 70 A CA 1.468 53.318 52.037 -0.312 0.000 0.627 70 A CB -0.580 18.128 19.000 -0.487 0.000 0.815 70 A HN 0.284 nan 8.150 nan 0.000 0.443 71 A N -0.375 122.294 122.820 -0.253 0.000 1.908 71 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 71 A C 2.031 179.603 177.584 -0.020 0.000 1.181 71 A CA 1.851 53.763 52.037 -0.207 0.000 0.627 71 A CB -0.546 18.191 19.000 -0.438 0.000 0.818 71 A HN 0.638 nan 8.150 nan 0.000 0.445 72 E N -1.090 119.057 120.200 -0.090 0.000 2.047 72 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 72 E C 2.109 178.674 176.600 -0.058 0.000 0.987 72 E CA 1.562 57.935 56.400 -0.046 0.000 0.799 72 E CB -0.129 29.526 29.700 -0.074 0.000 0.752 72 E HN 0.589 nan 8.360 nan 0.000 0.449 73 T N 0.722 115.233 114.554 -0.073 0.000 2.684 73 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 73 T C 1.857 176.516 174.700 -0.067 0.000 1.036 73 T CA 1.467 63.530 62.100 -0.062 0.000 1.148 73 T CB -0.353 68.485 68.868 -0.050 0.000 0.863 73 T HN 0.308 nan 8.240 nan 0.000 0.436 74 A N 1.330 124.118 122.820 -0.052 0.000 1.892 74 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 74 A C 2.218 179.688 177.584 -0.190 0.000 1.188 74 A CA 2.226 54.212 52.037 -0.085 0.000 0.631 74 A CB -0.771 18.203 19.000 -0.044 0.000 0.822 74 A HN 0.660 nan 8.150 nan 0.000 0.447 75 E N -0.194 119.902 120.200 -0.174 0.000 2.058 75 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 75 E C 1.942 178.346 176.600 -0.326 0.000 0.997 75 E CA 1.585 57.727 56.400 -0.430 0.000 0.801 75 E CB -0.183 29.288 29.700 -0.380 0.000 0.746 75 E HN 0.772 nan 8.360 nan 0.000 0.450 76 E N -0.078 120.008 120.200 -0.189 0.000 2.077 76 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 76 E C 2.262 178.775 176.600 -0.146 0.000 0.989 76 E CA 1.300 57.618 56.400 -0.138 0.000 0.800 76 E CB 0.063 29.709 29.700 -0.091 0.000 0.746 76 E HN 0.160 nan 8.360 nan 0.000 0.452 77 V N 1.537 121.362 119.914 -0.149 0.000 2.332 77 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 77 V C 2.349 178.334 176.094 -0.181 0.000 1.055 77 V CA 1.904 64.123 62.300 -0.135 0.000 1.038 77 V CB -0.745 31.014 31.823 -0.106 0.000 0.651 77 V HN 0.320 nan 8.190 nan 0.000 0.450 78 A N -0.018 122.617 122.820 -0.309 0.000 1.898 78 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 78 A C 2.041 179.480 177.584 -0.243 0.000 1.181 78 A CA 2.133 53.934 52.037 -0.393 0.000 0.620 78 A CB -0.712 17.688 19.000 -1.000 0.000 0.819 78 A HN 0.598 nan 8.150 nan 0.000 0.442 79 D N -0.605 119.660 120.400 -0.225 0.000 2.104 79 D HA -0.166 4.473 4.640 -0.000 0.000 0.194 79 D C 1.966 178.219 176.300 -0.079 0.000 0.994 79 D CA 1.544 55.475 54.000 -0.115 0.000 0.830 79 D CB -0.029 40.712 40.800 -0.099 0.000 0.959 79 D HN 0.439 nan 8.370 nan 0.000 0.452 80 E N -0.257 119.893 120.200 -0.084 0.000 2.058 80 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 80 E C 2.211 178.780 176.600 -0.052 0.000 0.997 80 E CA 0.509 56.874 56.400 -0.058 0.000 0.801 80 E CB -0.264 29.402 29.700 -0.057 0.000 0.746 80 E HN 0.309 nan 8.360 nan 0.000 0.450 81 L N 0.768 121.953 121.223 -0.063 0.000 2.042 81 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 81 L C 2.356 179.199 176.870 -0.044 0.000 1.076 81 L CA 1.824 56.633 54.840 -0.051 0.000 0.749 81 L CB -1.365 40.661 42.059 -0.055 0.000 0.893 81 L HN 0.037 nan 8.230 nan 0.000 0.432 82 A N -1.162 121.635 122.820 -0.038 0.000 1.897 82 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 82 A C 2.198 179.766 177.584 -0.026 0.000 1.181 82 A CA 1.190 53.215 52.037 -0.020 0.000 0.620 82 A CB -0.398 18.609 19.000 0.012 0.000 0.821 82 A HN 0.462 nan 8.150 nan 0.000 0.443 83 E N -0.724 119.461 120.200 -0.025 0.000 2.085 83 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 83 E C 2.267 178.853 176.600 -0.024 0.000 0.994 83 E CA 1.433 57.820 56.400 -0.022 0.000 0.801 83 E CB -0.125 29.563 29.700 -0.019 0.000 0.743 83 E HN 0.488 nan 8.360 nan 0.000 0.453 84 R N 0.687 121.170 120.500 -0.028 0.000 2.081 84 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 84 R C 2.125 178.403 176.300 -0.037 0.000 1.131 84 R CA 1.018 57.101 56.100 -0.028 0.000 0.960 84 R CB -0.583 29.701 30.300 -0.027 0.000 0.856 84 R HN 0.013 nan 8.270 nan 0.000 0.436 85 V N 0.876 120.762 119.914 -0.048 0.000 2.324 85 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 85 V C 2.487 178.550 176.094 -0.051 0.000 1.060 85 V CA 2.122 64.385 62.300 -0.062 0.000 1.042 85 V CB -0.587 31.185 31.823 -0.084 0.000 0.650 85 V HN 0.466 nan 8.190 nan 0.000 0.450 86 Q N -0.450 119.326 119.800 -0.040 0.000 2.119 86 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 86 Q C 2.306 178.290 176.000 -0.026 0.000 0.972 86 Q CA 1.842 57.626 55.803 -0.032 0.000 0.847 86 Q CB -0.251 28.473 28.738 -0.023 0.000 0.903 86 Q HN 0.644 nan 8.270 nan 0.000 0.433 87 A N 0.317 123.123 122.820 -0.024 0.000 2.015 87 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 87 A C 1.860 179.431 177.584 -0.021 0.000 1.163 87 A CA 0.701 52.727 52.037 -0.019 0.000 0.646 87 A CB -0.359 18.633 19.000 -0.014 0.000 0.806 87 A HN 0.368 nan 8.150 nan 0.000 0.448 88 L N -0.962 120.244 121.223 -0.028 0.000 2.627 88 L HA 0.255 4.595 4.340 -0.000 0.000 0.232 88 L C 1.449 178.300 176.870 -0.031 0.000 1.150 88 L CA 0.433 55.255 54.840 -0.030 0.000 0.917 88 L CB -0.318 41.719 42.059 -0.037 0.000 1.104 88 L HN 0.519 nan 8.230 nan 0.000 0.445 89 G N -0.002 108.781 108.800 -0.029 0.000 2.136 89 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.242 89 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.242 89 G C 0.408 175.288 174.900 -0.033 0.000 0.989 89 G CA -0.122 44.961 45.100 -0.027 0.000 0.682 89 G HN 0.536 nan 8.290 nan 0.000 0.522 90 G N -1.622 107.152 108.800 -0.043 0.000 2.552 90 G HA2 0.685 4.645 3.960 -0.000 0.000 0.318 90 G HA3 0.685 4.645 3.960 -0.000 0.000 0.318 90 G C -0.464 174.400 174.900 -0.060 0.000 1.240 90 G CA -0.229 44.837 45.100 -0.056 0.000 1.002 90 G HN 0.902 nan 8.290 nan 0.000 0.493 91 V N 2.484 122.352 119.914 -0.076 0.000 2.334 91 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 91 V C -1.986 174.034 176.094 -0.123 0.000 1.016 91 V CA -1.346 60.912 62.300 -0.070 0.000 0.832 91 V CB 1.601 33.397 31.823 -0.044 0.000 0.999 91 V HN 0.583 nan 8.190 nan 0.000 0.439 92 P HA 0.169 nan 4.420 nan 0.000 0.271 92 P C -0.298 176.956 177.300 -0.077 0.000 1.216 92 P CA -0.189 62.841 63.100 -0.118 0.000 0.771 92 P CB 0.341 32.019 31.700 -0.036 0.000 0.864 93 H N 1.562 120.647 119.070 0.026 0.000 2.972 93 H HA 0.140 4.696 4.556 -0.000 0.000 0.343 93 H C 1.098 176.441 175.328 0.024 0.000 1.054 93 H CA 0.549 56.611 56.048 0.023 0.000 1.412 93 H CB 0.568 30.350 29.762 0.034 0.000 1.385 93 H HN 0.536 nan 8.280 nan 0.000 0.600 94 A N 2.888 125.783 122.820 0.126 0.000 1.921 94 A HA 0.074 4.394 4.320 -0.000 0.000 0.202 94 A C 0.979 178.553 177.584 -0.017 0.000 1.721 94 A CA 0.449 52.510 52.037 0.040 0.000 1.025 94 A CB -0.284 18.731 19.000 0.026 0.000 1.060 94 A HN 0.621 nan 8.150 nan 0.000 0.535 95 S N 0.349 116.045 115.700 -0.007 0.000 2.592 95 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 95 S C -1.862 172.702 174.600 -0.061 0.000 1.326 95 S CA -0.643 57.535 58.200 -0.037 0.000 1.024 95 S CB 1.028 64.214 63.200 -0.024 0.000 0.921 95 S HN 0.062 nan 8.310 nan 0.000 0.527 96 P HA -0.119 nan 4.420 nan 0.000 0.217 96 P C 1.496 178.747 177.300 -0.082 0.000 1.150 96 P CA 1.197 64.231 63.100 -0.110 0.000 0.832 96 P CB 0.015 31.637 31.700 -0.129 0.000 0.787 97 E N -0.633 119.529 120.200 -0.064 0.000 2.077 97 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 97 E C 1.332 177.897 176.600 -0.057 0.000 0.989 97 E CA 1.684 58.053 56.400 -0.053 0.000 0.800 97 E CB -0.529 29.147 29.700 -0.040 0.000 0.746 97 E HN 0.127 nan 8.360 nan 0.000 0.452 98 T N 1.710 116.230 114.554 -0.056 0.000 2.812 98 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 98 T C 2.001 176.622 174.700 -0.132 0.000 1.042 98 T CA 1.030 63.077 62.100 -0.088 0.000 1.140 98 T CB -0.212 68.627 68.868 -0.048 0.000 0.870 98 T HN 0.128 nan 8.240 nan 0.000 0.445 99 L N 0.849 122.032 121.223 -0.067 0.000 1.997 99 L HA -0.250 4.089 4.340 -0.000 0.000 0.216 99 L C 2.914 179.766 176.870 -0.030 0.000 1.074 99 L CA 1.776 56.603 54.840 -0.022 0.000 0.763 99 L CB -0.554 41.528 42.059 0.038 0.000 0.890 99 L HN 0.300 nan 8.230 nan 0.000 0.434 100 Q N -0.549 119.233 119.800 -0.030 0.000 2.119 100 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 100 Q C 2.225 178.201 176.000 -0.039 0.000 0.972 100 Q CA 1.573 57.364 55.803 -0.020 0.000 0.847 100 Q CB -0.067 28.655 28.738 -0.027 0.000 0.903 100 Q HN 0.524 nan 8.270 nan 0.000 0.433 101 A N 0.474 123.256 122.820 -0.064 0.000 1.969 101 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 101 A C 1.697 179.227 177.584 -0.090 0.000 1.169 101 A CA 1.311 53.307 52.037 -0.067 0.000 0.635 101 A CB -0.230 18.727 19.000 -0.071 0.000 0.810 101 A HN 0.342 nan 8.150 nan 0.000 0.445 102 E N -0.021 120.087 120.200 -0.153 0.000 2.478 102 E HA 0.217 4.567 4.350 -0.000 0.000 0.194 102 E C 0.779 177.337 176.600 -0.069 0.000 1.045 102 E CA 0.518 56.808 56.400 -0.183 0.000 0.868 102 E CB -0.222 29.180 29.700 -0.496 0.000 0.885 102 E HN 0.538 nan 8.360 nan 0.000 0.505 103 A N 1.542 124.340 122.820 -0.037 0.000 2.425 103 A HA 0.150 4.469 4.320 -0.000 0.000 0.249 103 A C 1.352 178.942 177.584 0.009 0.000 1.084 103 A CA 0.340 52.382 52.037 0.007 0.000 0.781 103 A CB 0.382 19.393 19.000 0.018 0.000 1.019 103 A HN 0.147 nan 8.150 nan 0.000 0.490 104 S N 1.451 117.165 115.700 0.023 0.000 2.503 104 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 104 S C 0.772 175.384 174.600 0.020 0.000 1.003 104 S CA 0.505 58.717 58.200 0.021 0.000 0.910 104 S CB -1.162 62.057 63.200 0.030 0.000 0.790 104 S HN 1.550 nan 8.310 nan 0.000 0.514 105 V N 0.159 120.085 119.914 0.021 0.000 3.133 105 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 105 V C -0.243 175.862 176.094 0.019 0.000 1.084 105 V CA -0.945 61.366 62.300 0.018 0.000 1.089 105 V CB 0.330 32.161 31.823 0.013 0.000 1.073 105 V HN 0.169 nan 8.190 nan 0.000 0.477 106 D N 0.935 121.347 120.400 0.021 0.000 2.302 106 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 106 D C -0.545 175.774 176.300 0.031 0.000 1.094 106 D CA 0.152 54.166 54.000 0.023 0.000 0.897 106 D CB 2.032 42.844 40.800 0.020 0.000 1.200 106 D HN 0.702 nan 8.370 nan 0.000 0.429 107 V N 1.586 121.522 119.914 0.036 0.000 2.525 107 V HA 0.225 4.344 4.120 -0.000 0.000 0.299 107 V C -0.279 175.857 176.094 0.070 0.000 1.034 107 V CA -0.739 61.589 62.300 0.046 0.000 0.863 107 V CB 1.710 33.553 31.823 0.034 0.000 0.999 107 V HN 0.435 nan 8.190 nan 0.000 0.423 108 E N 3.778 124.043 120.200 0.108 0.000 2.436 108 E HA 0.132 4.482 4.350 -0.000 0.000 0.262 108 E C -0.227 176.475 176.600 0.170 0.000 1.063 108 E CA 0.615 57.124 56.400 0.183 0.000 0.944 108 E CB 0.631 30.519 29.700 0.313 0.000 0.950 108 E HN 0.968 nan 8.360 nan 0.000 0.444 109 D N 1.318 121.843 120.400 0.209 0.000 2.414 109 D HA -0.025 4.615 4.640 -0.000 0.000 0.259 109 D C 0.591 176.971 176.300 0.133 0.000 1.269 109 D CA -0.481 53.607 54.000 0.147 0.000 1.028 109 D CB 0.513 41.398 40.800 0.141 0.000 1.093 109 D HN 0.210 nan 8.370 nan 0.000 0.545 110 E N -0.568 119.674 120.200 0.070 0.000 2.409 110 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 110 E C -0.252 176.336 176.600 -0.020 0.000 1.024 110 E CA 0.527 56.950 56.400 0.037 0.000 0.861 110 E CB -0.330 29.385 29.700 0.025 0.000 0.788 110 E HN 0.413 nan 8.360 nan 0.000 0.521 111 D N -0.400 119.951 120.400 -0.081 0.000 2.371 111 D HA 0.082 4.722 4.640 -0.000 0.000 0.242 111 D C -0.161 175.860 176.300 -0.465 0.000 1.218 111 D CA -0.220 53.623 54.000 -0.262 0.000 0.945 111 D CB 1.277 41.881 40.800 -0.327 0.000 1.137 111 D HN -0.282 nan 8.370 nan 0.000 0.464 112 V N 2.090 121.724 119.914 -0.467 0.000 2.347 112 V HA 0.211 4.331 4.120 -0.000 0.000 0.280 112 V C -0.413 175.376 176.094 -0.509 0.000 1.021 112 V CA -0.529 61.569 62.300 -0.335 0.000 0.847 112 V CB -0.078 31.681 31.823 -0.107 0.000 0.990 112 V HN 0.361 nan 8.190 nan 0.000 0.444 113 Y N 2.817 123.151 120.300 0.058 0.000 2.408 113 Y HA 0.329 4.879 4.550 -0.000 0.000 0.324 113 Y C 1.158 177.055 175.900 -0.005 0.000 1.302 113 Y CA -0.872 57.241 58.100 0.021 0.000 1.384 113 Y CB 0.649 39.118 38.460 0.016 0.000 1.367 113 Y HN 0.713 nan 8.280 nan 0.000 0.525 114 D N 0.005 120.505 120.400 0.167 0.000 2.384 114 D HA -0.062 4.577 4.640 -0.000 0.000 0.244 114 D C 0.911 177.226 176.300 0.024 0.000 1.251 114 D CA -0.207 53.834 54.000 0.068 0.000 0.961 114 D CB 1.119 41.954 40.800 0.059 0.000 1.116 114 D HN 0.546 nan 8.370 nan 0.000 0.484 115 I N 0.447 121.013 120.570 -0.006 0.000 2.315 115 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 115 I C 2.569 178.649 176.117 -0.061 0.000 1.117 115 I CA 1.117 62.387 61.300 -0.051 0.000 1.404 115 I CB -0.200 37.773 38.000 -0.044 0.000 1.071 115 I HN 0.344 nan 8.210 nan 0.000 0.419 116 R N -0.841 119.641 120.500 -0.030 0.000 2.115 116 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 116 R C 2.101 178.387 176.300 -0.024 0.000 1.111 116 R CA 1.791 57.877 56.100 -0.023 0.000 0.976 116 R CB -0.939 29.357 30.300 -0.007 0.000 0.870 116 R HN 0.343 nan 8.270 nan 0.000 0.445 117 T N 0.688 115.231 114.554 -0.019 0.000 2.737 117 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 117 T C 2.053 176.724 174.700 -0.048 0.000 1.038 117 T CA 1.551 63.633 62.100 -0.030 0.000 1.144 117 T CB -0.115 68.744 68.868 -0.016 0.000 0.866 117 T HN 0.194 nan 8.240 nan 0.000 0.434 118 S N 1.528 117.169 115.700 -0.099 0.000 2.351 118 S HA -0.084 4.386 4.470 -0.000 0.000 0.220 118 S C 2.001 176.473 174.600 -0.214 0.000 1.035 118 S CA 0.906 58.903 58.200 -0.338 0.000 1.031 118 S CB -0.614 62.026 63.200 -0.932 0.000 0.928 118 S HN 0.144 nan 8.310 nan 0.000 0.433 119 L N 1.610 122.745 121.223 -0.147 0.000 2.021 119 L HA -0.163 4.176 4.340 -0.000 0.000 0.215 119 L C 2.619 179.541 176.870 0.086 0.000 1.074 119 L CA 2.005 56.862 54.840 0.028 0.000 0.760 119 L CB -1.487 40.582 42.059 0.017 0.000 0.889 119 L HN 0.357 nan 8.230 nan 0.000 0.433 120 A N -1.124 121.722 122.820 0.043 0.000 1.969 120 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 120 A C 2.115 179.743 177.584 0.073 0.000 1.169 120 A CA 1.424 53.495 52.037 0.057 0.000 0.635 120 A CB -0.517 18.498 19.000 0.026 0.000 0.810 120 A HN 0.481 nan 8.150 nan 0.000 0.445 121 N N 0.875 119.614 118.700 0.066 0.000 2.120 121 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 121 N C 1.049 176.645 175.510 0.143 0.000 1.024 121 N CA 1.620 54.725 53.050 0.092 0.000 0.852 121 N CB -0.383 38.172 38.487 0.113 0.000 1.003 121 N HN 0.469 nan 8.380 nan 0.000 0.424 122 D N 0.546 121.072 120.400 0.209 0.000 2.117 122 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 122 D C 1.942 178.436 176.300 0.323 0.000 0.982 122 D CA 0.506 54.658 54.000 0.252 0.000 0.828 122 D CB -0.265 40.752 40.800 0.362 0.000 0.967 122 D HN 0.271 nan 8.370 nan 0.000 0.464 123 M N 0.796 120.571 119.600 0.291 0.000 2.149 123 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 123 M C 1.980 178.410 176.300 0.217 0.000 1.064 123 M CA 1.667 57.133 55.300 0.277 0.000 1.102 123 M CB 0.108 32.802 32.600 0.157 0.000 1.369 123 M HN -0.000 nan 8.290 nan 0.000 0.408 124 A N 0.466 123.372 122.820 0.144 0.000 1.930 124 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 124 A C 2.003 179.643 177.584 0.093 0.000 1.175 124 A CA 1.628 53.724 52.037 0.099 0.000 0.627 124 A CB -0.990 18.047 19.000 0.062 0.000 0.815 124 A HN 0.624 nan 8.150 nan 0.000 0.443 125 I N -1.954 118.664 120.570 0.081 0.000 2.226 125 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 125 I C 2.358 178.490 176.117 0.025 0.000 1.100 125 I CA 1.492 62.803 61.300 0.017 0.000 1.374 125 I CB -0.452 37.517 38.000 -0.052 0.000 1.057 125 I HN 0.412 nan 8.210 nan 0.000 0.413 126 Y N 0.847 121.174 120.300 0.045 0.000 2.181 126 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 126 Y C 2.648 178.562 175.900 0.024 0.000 1.146 126 Y CA 1.516 59.637 58.100 0.036 0.000 1.164 126 Y CB -0.768 37.723 38.460 0.051 0.000 0.982 126 Y HN 0.149 nan 8.280 nan 0.000 0.515 127 G N -0.453 108.461 108.800 0.190 0.000 2.402 127 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 127 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 127 G C 1.165 176.103 174.900 0.064 0.000 1.162 127 G CA 1.250 46.414 45.100 0.107 0.000 0.777 127 G HN 0.276 nan 8.290 nan 0.000 0.539 128 D N 0.627 121.059 120.400 0.054 0.000 2.144 128 D HA -0.058 4.581 4.640 -0.000 0.000 0.199 128 D C 2.460 178.768 176.300 0.013 0.000 0.984 128 D CA 0.452 54.467 54.000 0.025 0.000 0.834 128 D CB -0.142 40.671 40.800 0.023 0.000 0.955 128 D HN 0.375 nan 8.370 nan 0.000 0.465 129 I N 0.405 120.991 120.570 0.026 0.000 2.315 129 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 129 I C 2.270 178.396 176.117 0.016 0.000 1.117 129 I CA 0.561 61.872 61.300 0.018 0.000 1.404 129 I CB 0.002 38.009 38.000 0.012 0.000 1.071 129 I HN -0.052 nan 8.210 nan 0.000 0.419 130 I N 0.447 121.042 120.570 0.042 0.000 2.252 130 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 130 I C 2.412 178.517 176.117 -0.020 0.000 1.102 130 I CA 1.424 62.738 61.300 0.024 0.000 1.385 130 I CB -0.270 37.759 38.000 0.048 0.000 1.064 130 I HN 0.230 nan 8.210 nan 0.000 0.414 131 E N 0.876 121.060 120.200 -0.026 0.000 2.047 131 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 131 E C 2.369 178.893 176.600 -0.126 0.000 0.987 131 E CA 1.224 57.591 56.400 -0.056 0.000 0.799 131 E CB -0.175 29.502 29.700 -0.037 0.000 0.752 131 E HN 0.483 nan 8.360 nan 0.000 0.449 132 A N 0.890 123.614 122.820 -0.161 0.000 1.908 132 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 132 A C 2.374 179.631 177.584 -0.546 0.000 1.181 132 A CA 1.993 53.799 52.037 -0.385 0.000 0.627 132 A CB -0.917 17.934 19.000 -0.248 0.000 0.818 132 A HN 0.181 nan 8.150 nan 0.000 0.445 133 T N -0.376 114.050 114.554 -0.213 0.000 2.746 133 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 133 T C 2.042 176.697 174.700 -0.074 0.000 1.039 133 T CA 1.538 63.589 62.100 -0.082 0.000 1.142 133 T CB -0.242 68.620 68.868 -0.010 0.000 0.866 133 T HN 0.547 nan 8.240 nan 0.000 0.444 134 R N 0.968 121.418 120.500 -0.082 0.000 2.083 134 R HA -0.104 4.235 4.340 -0.000 0.000 0.237 134 R C 2.534 178.800 176.300 -0.057 0.000 1.137 134 R CA 1.594 57.663 56.100 -0.052 0.000 0.951 134 R CB -0.253 30.022 30.300 -0.043 0.000 0.851 134 R HN 0.499 nan 8.270 nan 0.000 0.434 135 E N -0.496 119.629 120.200 -0.125 0.000 2.110 135 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 135 E C 1.826 178.435 176.600 0.015 0.000 0.988 135 E CA 1.244 57.591 56.400 -0.088 0.000 0.804 135 E CB -0.021 29.589 29.700 -0.151 0.000 0.745 135 E HN 0.583 nan 8.360 nan 0.000 0.458 136 H N -0.944 118.128 119.070 0.002 0.000 2.395 136 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 136 H C 2.587 177.913 175.328 -0.002 0.000 1.070 136 H CA 1.341 57.388 56.048 -0.001 0.000 1.356 136 H CB 0.026 29.787 29.762 -0.003 0.000 1.401 136 H HN 0.227 nan 8.280 nan 0.000 0.524 137 T N -0.361 114.262 114.554 0.115 0.000 2.708 137 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 137 T C 1.777 176.511 174.700 0.056 0.000 1.037 137 T CA 1.538 63.679 62.100 0.069 0.000 1.146 137 T CB -0.229 68.664 68.868 0.042 0.000 0.865 137 T HN 0.390 nan 8.240 nan 0.000 0.435 138 E N 0.861 121.089 120.200 0.047 0.000 2.097 138 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 138 E C 2.106 178.729 176.600 0.038 0.000 1.000 138 E CA 1.410 57.833 56.400 0.038 0.000 0.804 138 E CB -0.357 29.360 29.700 0.028 0.000 0.740 138 E HN 0.444 nan 8.360 nan 0.000 0.454 139 L N 0.563 121.820 121.223 0.055 0.000 2.056 139 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 139 L C 2.137 179.015 176.870 0.013 0.000 1.078 139 L CA 2.029 56.896 54.840 0.044 0.000 0.749 139 L CB -0.560 41.548 42.059 0.080 0.000 0.901 139 L HN 0.044 nan 8.230 nan 0.000 0.433 140 A N -0.863 121.966 122.820 0.015 0.000 1.898 140 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 140 A C 2.194 179.743 177.584 -0.059 0.000 1.181 140 A CA 1.543 53.567 52.037 -0.023 0.000 0.620 140 A CB -0.585 18.412 19.000 -0.005 0.000 0.819 140 A HN 0.518 nan 8.150 nan 0.000 0.442 141 E N 0.316 120.507 120.200 -0.015 0.000 2.106 141 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 141 E C 1.680 178.254 176.600 -0.042 0.000 0.984 141 E CA 1.111 57.502 56.400 -0.015 0.000 0.806 141 E CB -0.533 29.218 29.700 0.085 0.000 0.750 141 E HN 0.769 nan 8.360 nan 0.000 0.458 142 N N 0.146 118.836 118.700 -0.016 0.000 2.309 142 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 142 N C 1.520 177.007 175.510 -0.039 0.000 1.018 142 N CA 0.236 53.278 53.050 -0.013 0.000 0.876 142 N CB 0.048 38.535 38.487 -0.000 0.000 0.972 142 N HN 0.080 nan 8.380 nan 0.000 0.434 143 L N -0.099 121.085 121.223 -0.065 0.000 2.591 143 L HA 0.146 4.485 4.340 -0.000 0.000 0.228 143 L C 1.166 177.959 176.870 -0.129 0.000 1.133 143 L CA -0.105 54.689 54.840 -0.076 0.000 0.880 143 L CB -0.198 41.821 42.059 -0.066 0.000 1.033 143 L HN 0.189 nan 8.230 nan 0.000 0.450 144 G N 0.531 109.201 108.800 -0.218 0.000 2.203 144 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.263 144 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.263 144 G C 0.181 174.735 174.900 -0.577 0.000 1.012 144 G CA 0.511 45.341 45.100 -0.449 0.000 0.749 144 G HN 0.407 nan 8.290 nan 0.000 0.512 145 D N 0.019 120.186 120.400 -0.389 0.000 2.631 145 D HA 0.261 4.901 4.640 -0.000 0.000 0.227 145 D C 1.636 177.819 176.300 -0.195 0.000 1.146 145 D CA -0.603 53.262 54.000 -0.226 0.000 1.009 145 D CB -0.183 40.550 40.800 -0.111 0.000 1.057 145 D HN 0.453 nan 8.370 nan 0.000 0.509 146 H N 1.131 120.212 119.070 0.019 0.000 2.421 146 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 146 H C 1.788 177.149 175.328 0.055 0.000 1.087 146 H CA 1.281 57.347 56.048 0.030 0.000 1.330 146 H CB 0.023 29.792 29.762 0.011 0.000 1.388 146 H HN 0.454 nan 8.280 nan 0.000 0.526 147 A N 0.654 123.560 122.820 0.143 0.000 1.877 147 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 147 A C 2.632 180.284 177.584 0.114 0.000 1.186 147 A CA 2.040 54.151 52.037 0.123 0.000 0.620 147 A CB -0.899 18.142 19.000 0.069 0.000 0.822 147 A HN 0.376 nan 8.150 nan 0.000 0.443 148 T N 0.403 114.991 114.554 0.056 0.000 2.684 148 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 148 T C 2.219 176.949 174.700 0.049 0.000 1.036 148 T CA 1.764 63.884 62.100 0.033 0.000 1.148 148 T CB -0.489 68.377 68.868 -0.003 0.000 0.863 148 T HN 0.606 nan 8.240 nan 0.000 0.436 149 A N 0.984 123.846 122.820 0.070 0.000 1.877 149 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 149 A C 1.984 179.625 177.584 0.094 0.000 1.186 149 A CA 2.298 54.384 52.037 0.080 0.000 0.620 149 A CB -1.043 18.018 19.000 0.101 0.000 0.822 149 A HN 0.663 nan 8.150 nan 0.000 0.443 150 H N -0.430 118.669 119.070 0.049 0.000 2.265 150 H HA -0.211 4.345 4.556 -0.000 0.000 0.295 150 H C 2.052 177.391 175.328 0.018 0.000 1.084 150 H CA 2.569 58.637 56.048 0.033 0.000 1.261 150 H CB -0.313 29.470 29.762 0.035 0.000 1.360 150 H HN 0.408 nan 8.280 nan 0.000 0.487 151 M N -0.151 119.412 119.600 -0.063 0.000 2.144 151 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 151 M C 1.919 178.155 176.300 -0.107 0.000 1.067 151 M CA 1.808 57.038 55.300 -0.116 0.000 1.095 151 M CB -0.244 32.343 32.600 -0.021 0.000 1.365 151 M HN 0.448 nan 8.290 nan 0.000 0.406 152 L N -0.184 121.008 121.223 -0.052 0.000 2.046 152 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 152 L C 2.661 179.498 176.870 -0.055 0.000 1.077 152 L CA 1.498 56.320 54.840 -0.029 0.000 0.747 152 L CB -0.634 41.436 42.059 0.018 0.000 0.896 152 L HN 0.356 nan 8.230 nan 0.000 0.432 153 R N -0.357 120.094 120.500 -0.081 0.000 2.096 153 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 153 R C 2.191 178.416 176.300 -0.124 0.000 1.127 153 R CA 1.103 57.151 56.100 -0.086 0.000 0.968 153 R CB -0.224 30.031 30.300 -0.074 0.000 0.861 153 R HN 0.408 nan 8.270 nan 0.000 0.440 154 E N -0.273 119.799 120.200 -0.213 0.000 2.106 154 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 154 E C 2.076 178.608 176.600 -0.114 0.000 0.984 154 E CA 1.375 57.658 56.400 -0.195 0.000 0.806 154 E CB -0.117 29.414 29.700 -0.281 0.000 0.750 154 E HN 0.492 nan 8.360 nan 0.000 0.458 155 G N 1.347 110.090 108.800 -0.096 0.000 2.430 155 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 155 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 155 G C 1.643 176.519 174.900 -0.039 0.000 1.146 155 G CA 0.281 45.344 45.100 -0.061 0.000 0.793 155 G HN 0.181 nan 8.290 nan 0.000 0.537 156 L N 0.476 121.675 121.223 -0.039 0.000 2.046 156 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 156 L C 2.288 179.141 176.870 -0.029 0.000 1.077 156 L CA 1.283 56.110 54.840 -0.022 0.000 0.747 156 L CB -0.200 41.846 42.059 -0.021 0.000 0.896 156 L HN 0.103 nan 8.230 nan 0.000 0.432 157 I N -0.321 120.221 120.570 -0.047 0.000 2.546 157 I HA -0.143 4.027 4.170 -0.000 0.000 0.255 157 I C 2.191 178.273 176.117 -0.058 0.000 1.163 157 I CA 1.104 62.372 61.300 -0.054 0.000 1.457 157 I CB -0.739 37.228 38.000 -0.056 0.000 1.092 157 I HN 0.393 nan 8.210 nan 0.000 0.434 158 E N 0.132 120.303 120.200 -0.049 0.000 2.106 158 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 158 E C 2.139 178.720 176.600 -0.032 0.000 0.984 158 E CA 0.757 57.128 56.400 -0.048 0.000 0.806 158 E CB -0.283 29.394 29.700 -0.038 0.000 0.750 158 E HN 0.275 nan 8.360 nan 0.000 0.458 159 L N 1.482 122.713 121.223 0.014 0.000 2.093 159 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 159 L C 2.051 178.918 176.870 -0.004 0.000 1.085 159 L CA 1.516 56.420 54.840 0.107 0.000 0.755 159 L CB -0.629 41.512 42.059 0.136 0.000 0.904 159 L HN 0.116 nan 8.230 nan 0.000 0.435 160 E N -0.970 119.208 120.200 -0.036 0.000 2.107 160 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 160 E C 1.591 178.114 176.600 -0.129 0.000 0.982 160 E CA 1.158 57.517 56.400 -0.069 0.000 0.809 160 E CB 0.044 29.712 29.700 -0.054 0.000 0.756 160 E HN 0.469 nan 8.360 nan 0.000 0.459 161 D N 0.929 121.232 120.400 -0.161 0.000 2.144 161 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 161 D C 1.475 177.527 176.300 -0.413 0.000 0.978 161 D CA 1.033 54.878 54.000 -0.260 0.000 0.833 161 D CB 0.083 40.732 40.800 -0.252 0.000 0.961 161 D HN -0.034 nan 8.370 nan 0.000 0.470 162 D N -0.221 119.997 120.400 -0.303 0.000 2.144 162 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 162 D C 1.947 178.018 176.300 -0.381 0.000 0.984 162 D CA 1.257 55.112 54.000 -0.241 0.000 0.834 162 D CB -0.402 40.295 40.800 -0.172 0.000 0.955 162 D HN 0.312 nan 8.370 nan 0.000 0.465 163 A N 0.351 122.795 122.820 -0.627 0.000 1.930 163 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 163 A C 2.050 179.518 177.584 -0.192 0.000 1.175 163 A CA 1.443 53.135 52.037 -0.575 0.000 0.627 163 A CB -0.804 17.979 19.000 -0.361 0.000 0.815 163 A HN 0.394 nan 8.150 nan 0.000 0.443 164 H N -1.643 117.294 119.070 -0.221 0.000 2.428 164 H HA -0.126 4.429 4.556 -0.000 0.000 0.296 164 H C 1.843 177.098 175.328 -0.121 0.000 1.062 164 H CA 1.647 57.593 56.048 -0.169 0.000 1.350 164 H CB -0.088 29.558 29.762 -0.193 0.000 1.403 164 H HN 0.549 nan 8.280 nan 0.000 0.533 165 H N 0.674 119.511 119.070 -0.389 0.000 2.357 165 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 165 H C 2.636 177.666 175.328 -0.498 0.000 1.082 165 H CA 1.211 56.942 56.048 -0.530 0.000 1.342 165 H CB -0.226 29.300 29.762 -0.394 0.000 1.389 165 H HN 0.356 nan 8.280 nan 0.000 0.511 166 I N 0.393 120.928 120.570 -0.058 0.000 2.264 166 I HA -0.250 3.919 4.170 -0.000 0.000 0.248 166 I C 2.463 178.605 176.117 0.041 0.000 1.111 166 I CA 1.522 62.887 61.300 0.109 0.000 1.382 166 I CB -0.143 37.958 38.000 0.168 0.000 1.060 166 I HN 0.330 nan 8.210 nan 0.000 0.418 167 E N 0.241 120.400 120.200 -0.068 0.000 2.152 167 E HA -0.225 4.124 4.350 -0.000 0.000 0.192 167 E C 2.100 178.697 176.600 -0.005 0.000 0.983 167 E CA 1.037 57.417 56.400 -0.033 0.000 0.818 167 E CB -0.046 29.622 29.700 -0.053 0.000 0.758 167 E HN 0.590 nan 8.360 nan 0.000 0.467 168 H N -1.486 117.378 119.070 -0.343 0.000 2.389 168 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 168 H C 1.578 176.753 175.328 -0.255 0.000 1.081 168 H CA 1.069 56.897 56.048 -0.366 0.000 1.345 168 H CB 0.145 29.576 29.762 -0.551 0.000 1.393 168 H HN 0.264 nan 8.280 nan 0.000 0.520 169 Y N 0.590 120.820 120.300 -0.117 0.000 2.315 169 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 169 Y C 2.204 178.054 175.900 -0.084 0.000 1.154 169 Y CA 0.953 58.975 58.100 -0.129 0.000 1.229 169 Y CB -0.141 38.226 38.460 -0.155 0.000 0.980 169 Y HN 0.163 nan 8.280 nan 0.000 0.540 170 L N -1.024 120.266 121.223 0.112 0.000 2.585 170 L HA 0.052 4.392 4.340 -0.000 0.000 0.226 170 L C 0.944 177.826 176.870 0.020 0.000 1.113 170 L CA -0.055 54.820 54.840 0.058 0.000 0.876 170 L CB -0.084 42.005 42.059 0.051 0.000 1.072 170 L HN -0.044 nan 8.230 nan 0.000 0.468 171 E N 1.488 121.684 120.200 -0.008 0.000 2.409 171 E HA -0.037 4.313 4.350 -0.000 0.000 0.257 171 E C -0.209 176.367 176.600 -0.039 0.000 1.150 171 E CA 0.097 56.473 56.400 -0.039 0.000 0.942 171 E CB 0.638 30.272 29.700 -0.110 0.000 0.979 171 E HN 0.141 nan 8.360 nan 0.000 0.447 172 D N 1.159 121.536 120.400 -0.039 0.000 2.943 172 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 172 D C -0.521 175.755 176.300 -0.040 0.000 1.231 172 D CA -0.276 53.707 54.000 -0.029 0.000 0.979 172 D CB 0.016 40.804 40.800 -0.019 0.000 1.053 172 D HN 0.056 nan 8.370 nan 0.000 0.504 173 D N -0.500 119.870 120.400 -0.050 0.000 2.570 173 D HA 0.653 5.292 4.640 -0.000 0.000 0.244 173 D C -1.424 174.851 176.300 -0.043 0.000 1.178 173 D CA -0.412 53.556 54.000 -0.053 0.000 0.881 173 D CB 2.404 43.156 40.800 -0.080 0.000 1.453 173 D HN 0.071 nan 8.370 nan 0.000 0.447 174 T N 0.685 115.218 114.554 -0.036 0.000 2.831 174 T HA 0.209 4.558 4.350 -0.000 0.000 0.333 174 T C 0.152 174.838 174.700 -0.023 0.000 1.684 174 T CA -0.532 61.552 62.100 -0.025 0.000 1.049 174 T CB 0.417 69.277 68.868 -0.013 0.000 1.518 174 T HN 0.278 nan 8.240 nan 0.000 0.491 175 L N 2.145 123.358 121.223 -0.018 0.000 2.395 175 L HA 0.245 4.584 4.340 -0.000 0.000 0.218 175 L C 0.883 177.748 176.870 -0.009 0.000 1.130 175 L CA 0.340 55.171 54.840 -0.014 0.000 0.826 175 L CB 0.186 42.238 42.059 -0.012 0.000 0.941 175 L HN 0.472 nan 8.230 nan 0.000 0.451 176 V N 0.555 120.465 119.914 -0.006 0.000 2.655 176 V HA 0.042 4.162 4.120 -0.000 0.000 0.300 176 V C 0.598 176.689 176.094 -0.004 0.000 1.044 176 V CA 0.073 62.372 62.300 -0.002 0.000 1.095 176 V CB 0.820 32.643 31.823 0.001 0.000 0.952 176 V HN 0.375 nan 8.190 nan 0.000 0.485 177 T N 1.252 115.804 114.554 -0.003 0.000 2.908 177 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 177 T C 0.487 175.186 174.700 -0.002 0.000 1.034 177 T CA -0.644 61.454 62.100 -0.004 0.000 1.010 177 T CB 1.903 70.769 68.868 -0.004 0.000 1.068 177 T HN 0.393 nan 8.240 nan 0.000 0.481 178 Q N 1.962 121.761 119.800 -0.002 0.000 2.096 178 Q HA -0.019 4.321 4.340 -0.000 0.000 0.208 178 Q C 2.342 178.342 176.000 -0.001 0.000 0.993 178 Q CA 2.795 58.597 55.803 -0.002 0.000 0.862 178 Q CB -1.284 27.452 28.738 -0.002 0.000 0.915 178 Q HN 1.035 nan 8.270 nan 0.000 0.416 179 G N -0.062 108.737 108.800 -0.002 0.000 2.732 179 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.222 179 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.222 179 G C 1.422 176.322 174.900 -0.000 0.000 1.203 179 G CA 1.868 46.967 45.100 -0.001 0.000 0.780 179 G HN 0.616 nan 8.290 nan 0.000 0.621 180 A N -0.600 122.220 122.820 -0.000 0.000 2.121 180 A HA 0.354 4.673 4.320 -0.000 0.000 0.218 180 A C 1.336 178.921 177.584 0.002 0.000 1.154 180 A CA 0.530 52.568 52.037 0.001 0.000 0.679 180 A CB -0.168 18.834 19.000 0.002 0.000 0.795 180 A HN 0.311 nan 8.150 nan 0.000 0.458 181 L N 0.000 121.224 121.223 0.001 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 181 L CA 0.000 54.841 54.840 0.002 0.000 0.813 181 L CB 0.000 42.060 42.059 0.001 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502