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 1aip_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQMELIKKLR EATGAGMMDV KRALEDAGWD EEKAVQLLRE RGAMKAAKKA DATA SEQUENCE DREAREGIIG HYIHHNQRVG VLVELNCETD FVARNELFQN LAKDLAMHIA DATA SEQUENCE MMNPRYVSAE EIPAEELEKE RQIYIQAALN EGKPQQIAEK IAEGRLKKYL DATA SEQUENCE EEVVLLEQPF VKDDKVKVKE LIQQAIAKIG ENIVVRRFCR FELGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.652 174.600 0.086 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 Q N 3.398 123.226 119.800 0.048 0.000 3.050 3 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 3 Q C 1.870 177.990 176.000 0.199 0.000 1.161 3 Q CA 0.518 56.359 55.803 0.062 0.000 0.334 3 Q CB -1.194 27.540 28.738 -0.008 0.000 5.720 3 Q HN 0.818 nan 8.270 nan 0.000 0.324 4 M N -0.851 118.825 119.600 0.127 0.000 2.706 4 M HA 0.018 4.498 4.480 -0.000 0.000 0.253 4 M C 0.821 177.177 176.300 0.093 0.000 1.063 4 M CA 1.784 57.151 55.300 0.112 0.000 1.067 4 M CB -0.357 32.283 32.600 0.068 0.000 1.423 4 M HN 0.275 nan 8.290 nan 0.000 0.530 5 E N 1.663 121.920 120.200 0.096 0.000 2.170 5 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 5 E C 2.472 179.124 176.600 0.087 0.000 0.981 5 E CA 1.365 57.809 56.400 0.074 0.000 0.830 5 E CB -0.327 29.408 29.700 0.059 0.000 0.775 5 E HN 0.609 nan 8.360 nan 0.000 0.470 6 L N 0.343 121.651 121.223 0.142 0.000 2.049 6 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 6 L C 2.593 179.505 176.870 0.070 0.000 1.074 6 L CA 1.629 56.549 54.840 0.134 0.000 0.749 6 L CB -1.571 40.646 42.059 0.263 0.000 0.907 6 L HN 0.121 nan 8.230 nan 0.000 0.439 7 I N -0.375 120.251 120.570 0.093 0.000 2.151 7 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 7 I C 2.676 178.803 176.117 0.018 0.000 1.080 7 I CA 2.365 63.678 61.300 0.023 0.000 1.339 7 I CB -0.680 37.361 38.000 0.068 0.000 1.039 7 I HN 0.555 nan 8.210 nan 0.000 0.409 8 K N 1.937 122.360 120.400 0.039 0.000 1.965 8 K HA -0.294 4.026 4.320 -0.000 0.000 0.218 8 K C 2.262 178.871 176.600 0.016 0.000 1.048 8 K CA 2.389 58.691 56.287 0.025 0.000 0.960 8 K CB -0.196 32.323 32.500 0.031 0.000 0.732 8 K HN 0.051 nan 8.250 nan 0.000 0.444 9 K N 1.144 121.556 120.400 0.021 0.000 2.144 9 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 9 K C 2.036 178.638 176.600 0.003 0.000 1.047 9 K CA 1.531 57.826 56.287 0.014 0.000 0.927 9 K CB -0.442 32.071 32.500 0.020 0.000 0.716 9 K HN 0.265 nan 8.250 nan 0.000 0.454 10 L N 0.532 121.752 121.223 -0.004 0.000 1.971 10 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 10 L C 2.723 179.579 176.870 -0.023 0.000 1.083 10 L CA 2.524 57.350 54.840 -0.023 0.000 0.753 10 L CB -1.543 40.486 42.059 -0.049 0.000 0.893 10 L HN 0.440 nan 8.230 nan 0.000 0.436 11 R N 0.520 121.006 120.500 -0.024 0.000 2.119 11 R HA -0.267 4.073 4.340 -0.000 0.000 0.246 11 R C 1.939 178.232 176.300 -0.011 0.000 1.146 11 R CA 1.979 58.067 56.100 -0.020 0.000 0.962 11 R CB -1.781 28.510 30.300 -0.016 0.000 0.863 11 R HN 0.672 nan 8.270 nan 0.000 0.442 12 E N 0.505 120.702 120.200 -0.005 0.000 2.169 12 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 12 E C 1.993 178.592 176.600 -0.001 0.000 1.016 12 E CA 2.329 58.729 56.400 0.000 0.000 0.817 12 E CB -0.509 29.193 29.700 0.004 0.000 0.736 12 E HN 0.639 nan 8.360 nan 0.000 0.462 13 A N -0.607 122.210 122.820 -0.005 0.000 1.871 13 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 13 A C 2.379 179.958 177.584 -0.009 0.000 1.207 13 A CA 1.730 53.764 52.037 -0.005 0.000 0.620 13 A CB -0.875 18.120 19.000 -0.007 0.000 0.860 13 A HN 0.411 nan 8.150 nan 0.000 0.450 14 T N -2.277 112.267 114.554 -0.016 0.000 3.118 14 T HA 0.322 4.672 4.350 -0.000 0.000 0.260 14 T C 1.336 176.026 174.700 -0.016 0.000 1.139 14 T CA 0.799 62.888 62.100 -0.019 0.000 1.085 14 T CB -0.582 68.269 68.868 -0.028 0.000 0.934 14 T HN 1.598 nan 8.240 nan 0.000 0.518 15 G N 1.468 110.261 108.800 -0.012 0.000 2.395 15 G HA2 0.013 3.973 3.960 -0.000 0.000 0.300 15 G HA3 0.013 3.973 3.960 -0.000 0.000 0.300 15 G C 0.209 175.102 174.900 -0.012 0.000 0.998 15 G CA 0.140 45.235 45.100 -0.008 0.000 1.046 15 G HN 1.074 nan 8.290 nan 0.000 0.513 16 A N -0.747 122.063 122.820 -0.017 0.000 2.468 16 A HA 0.960 5.280 4.320 -0.000 0.000 0.277 16 A C 1.062 178.635 177.584 -0.018 0.000 1.203 16 A CA 0.115 52.140 52.037 -0.019 0.000 0.932 16 A CB 0.599 19.583 19.000 -0.026 0.000 1.438 16 A HN 1.762 nan 8.150 nan 0.000 0.468 17 G N -0.493 108.295 108.800 -0.019 0.000 2.346 17 G HA2 0.353 4.313 3.960 -0.000 0.000 0.275 17 G HA3 0.353 4.313 3.960 -0.000 0.000 0.275 17 G C 0.651 175.541 174.900 -0.016 0.000 1.190 17 G CA 0.436 45.526 45.100 -0.017 0.000 1.015 17 G HN 0.805 nan 8.290 nan 0.000 0.441 18 M N 3.677 123.271 119.600 -0.010 0.000 2.146 18 M HA -0.239 4.241 4.480 -0.000 0.000 0.251 18 M C 2.103 178.403 176.300 -0.001 0.000 1.083 18 M CA 1.916 57.214 55.300 -0.004 0.000 1.076 18 M CB -0.183 32.419 32.600 0.003 0.000 1.332 18 M HN 0.472 nan 8.290 nan 0.000 0.400 19 M N -0.954 118.645 119.600 -0.002 0.000 2.334 19 M HA -0.064 4.416 4.480 -0.000 0.000 0.266 19 M C 1.609 177.903 176.300 -0.010 0.000 1.082 19 M CA 1.227 56.528 55.300 0.003 0.000 1.141 19 M CB -1.229 31.374 32.600 0.005 0.000 1.380 19 M HN 0.260 nan 8.290 nan 0.000 0.440 20 D N 0.205 120.594 120.400 -0.019 0.000 2.219 20 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 20 D C 2.158 178.427 176.300 -0.052 0.000 0.970 20 D CA 0.951 54.932 54.000 -0.031 0.000 0.851 20 D CB 0.174 40.957 40.800 -0.029 0.000 0.943 20 D HN 0.147 nan 8.370 nan 0.000 0.488 21 V N 1.243 121.124 119.914 -0.055 0.000 2.270 21 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 21 V C 2.535 178.546 176.094 -0.139 0.000 1.043 21 V CA 1.354 63.600 62.300 -0.090 0.000 1.014 21 V CB -0.408 31.374 31.823 -0.068 0.000 0.645 21 V HN 0.118 nan 8.190 nan 0.000 0.447 22 K N 0.055 120.405 120.400 -0.083 0.000 2.009 22 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 22 K C 2.419 178.967 176.600 -0.087 0.000 1.049 22 K CA 1.903 58.150 56.287 -0.066 0.000 0.929 22 K CB -0.164 32.375 32.500 0.066 0.000 0.714 22 K HN 0.179 nan 8.250 nan 0.000 0.440 23 R N 0.071 120.546 120.500 -0.043 0.000 2.113 23 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 23 R C 2.158 178.410 176.300 -0.080 0.000 1.142 23 R CA 2.025 58.105 56.100 -0.034 0.000 0.953 23 R CB -0.504 29.781 30.300 -0.025 0.000 0.860 23 R HN 0.369 nan 8.270 nan 0.000 0.438 24 A N -0.331 122.413 122.820 -0.125 0.000 1.968 24 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 24 A C 2.080 179.509 177.584 -0.258 0.000 1.169 24 A CA 0.982 52.928 52.037 -0.152 0.000 0.638 24 A CB -0.338 18.580 19.000 -0.135 0.000 0.812 24 A HN 0.239 nan 8.150 nan 0.000 0.446 25 L N -0.442 120.514 121.223 -0.445 0.000 2.027 25 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 25 L C 2.565 178.998 176.870 -0.728 0.000 1.074 25 L CA 1.770 56.089 54.840 -0.868 0.000 0.745 25 L CB -0.522 40.511 42.059 -1.709 0.000 0.898 25 L HN 0.446 nan 8.230 nan 0.000 0.433 26 E N -0.205 119.810 120.200 -0.308 0.000 2.007 26 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 26 E C 1.791 178.404 176.600 0.023 0.000 0.999 26 E CA 1.306 57.781 56.400 0.124 0.000 0.811 26 E CB -0.326 29.497 29.700 0.205 0.000 0.762 26 E HN 0.385 nan 8.360 nan 0.000 0.450 27 D N 0.030 120.417 120.400 -0.021 0.000 2.311 27 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 27 D C 0.314 176.597 176.300 -0.028 0.000 1.000 27 D CA 1.192 55.180 54.000 -0.020 0.000 0.910 27 D CB 0.085 40.862 40.800 -0.037 0.000 0.900 27 D HN 0.169 nan 8.370 nan 0.000 0.463 28 A N -0.064 122.721 122.820 -0.057 0.000 3.106 28 A HA 0.511 4.831 4.320 -0.000 0.000 0.227 28 A C 0.502 178.063 177.584 -0.038 0.000 0.920 28 A CA 0.324 52.335 52.037 -0.044 0.000 1.088 28 A CB 0.321 19.284 19.000 -0.062 0.000 1.233 28 A HN 0.175 nan 8.150 nan 0.000 0.503 29 G N -1.049 107.764 108.800 0.022 0.000 2.954 29 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.672 29 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.672 29 G C -0.124 174.799 174.900 0.038 0.000 1.598 29 G CA -0.076 45.090 45.100 0.109 0.000 1.063 29 G HN 0.832 nan 8.290 nan 0.000 0.584 30 W N 1.632 122.932 121.300 -0.000 0.000 2.979 30 W HA 0.338 4.998 4.660 -0.000 0.000 0.425 30 W C 0.946 177.465 176.519 -0.000 0.000 0.884 30 W CA 0.258 57.602 57.345 -0.000 0.000 2.044 30 W CB 0.022 29.482 29.460 -0.000 0.000 0.872 30 W HN 0.620 nan 8.180 nan 0.000 0.759 31 D N -0.982 119.427 120.400 0.014 0.000 2.344 31 D HA 0.118 4.758 4.640 -0.000 0.000 0.239 31 D C 0.684 176.953 176.300 -0.051 0.000 1.064 31 D CA -0.254 53.751 54.000 0.009 0.000 0.829 31 D CB 1.704 42.517 40.800 0.020 0.000 1.129 31 D HN 0.044 nan 8.370 nan 0.000 0.506 32 E N 2.631 122.808 120.200 -0.038 0.000 2.035 32 E HA -0.289 4.061 4.350 -0.000 0.000 0.204 32 E C 1.627 178.196 176.600 -0.051 0.000 1.025 32 E CA 1.722 58.089 56.400 -0.055 0.000 0.835 32 E CB -0.234 29.450 29.700 -0.028 0.000 0.764 32 E HN 0.612 nan 8.360 nan 0.000 0.457 33 E N 0.466 120.648 120.200 -0.030 0.000 2.113 33 E HA -0.303 4.047 4.350 -0.000 0.000 0.210 33 E C 2.132 178.712 176.600 -0.033 0.000 1.040 33 E CA 2.250 58.635 56.400 -0.025 0.000 0.847 33 E CB -0.618 29.074 29.700 -0.013 0.000 0.755 33 E HN 0.447 nan 8.360 nan 0.000 0.459 34 K N 0.581 120.958 120.400 -0.038 0.000 2.487 34 K HA 0.366 4.686 4.320 -0.000 0.000 0.192 34 K C 1.742 178.303 176.600 -0.065 0.000 1.027 34 K CA 0.984 57.246 56.287 -0.042 0.000 1.054 34 K CB -0.110 32.371 32.500 -0.033 0.000 0.824 34 K HN 0.259 nan 8.250 nan 0.000 0.510 35 A N 0.388 123.157 122.820 -0.085 0.000 1.963 35 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 35 A C 2.450 179.981 177.584 -0.088 0.000 1.380 35 A CA 1.253 53.220 52.037 -0.116 0.000 0.690 35 A CB -0.616 18.281 19.000 -0.172 0.000 1.060 35 A HN 0.759 nan 8.150 nan 0.000 0.498 36 V N -1.928 117.942 119.914 -0.073 0.000 2.380 36 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 36 V C 2.116 178.182 176.094 -0.045 0.000 1.063 36 V CA 2.553 64.820 62.300 -0.055 0.000 1.055 36 V CB -1.069 30.729 31.823 -0.041 0.000 0.657 36 V HN 0.480 nan 8.190 nan 0.000 0.455 37 Q N -0.558 119.217 119.800 -0.042 0.000 2.297 37 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 37 Q C 1.985 177.963 176.000 -0.036 0.000 0.962 37 Q CA 1.377 57.160 55.803 -0.033 0.000 0.879 37 Q CB -0.152 28.569 28.738 -0.027 0.000 0.947 37 Q HN 0.670 nan 8.270 nan 0.000 0.462 38 L N 0.007 121.202 121.223 -0.047 0.000 2.049 38 L HA -0.072 4.268 4.340 -0.000 0.000 0.203 38 L C 2.194 179.037 176.870 -0.045 0.000 1.074 38 L CA 1.317 56.129 54.840 -0.047 0.000 0.749 38 L CB -0.873 41.149 42.059 -0.062 0.000 0.907 38 L HN 0.164 nan 8.230 nan 0.000 0.439 39 L N -0.980 120.211 121.223 -0.052 0.000 2.013 39 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 39 L C 2.786 179.634 176.870 -0.038 0.000 1.073 39 L CA 1.448 56.259 54.840 -0.047 0.000 0.753 39 L CB -0.659 41.369 42.059 -0.052 0.000 0.890 39 L HN 0.270 nan 8.230 nan 0.000 0.432 40 R N -0.081 120.397 120.500 -0.036 0.000 2.082 40 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 40 R C 2.270 178.553 176.300 -0.029 0.000 1.136 40 R CA 1.757 57.838 56.100 -0.031 0.000 0.935 40 R CB -0.354 29.929 30.300 -0.029 0.000 0.842 40 R HN 0.420 nan 8.270 nan 0.000 0.430 41 E N 0.108 120.291 120.200 -0.027 0.000 2.118 41 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 41 E C 2.136 178.722 176.600 -0.023 0.000 0.992 41 E CA 1.175 57.561 56.400 -0.024 0.000 0.804 41 E CB 0.107 29.793 29.700 -0.023 0.000 0.741 41 E HN 0.266 nan 8.360 nan 0.000 0.458 42 R N -0.690 119.795 120.500 -0.026 0.000 2.073 42 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 42 R C 2.492 178.779 176.300 -0.022 0.000 1.120 42 R CA 0.894 56.979 56.100 -0.024 0.000 0.967 42 R CB -0.412 29.871 30.300 -0.028 0.000 0.862 42 R HN 0.167 nan 8.270 nan 0.000 0.436 43 G N 1.189 109.974 108.800 -0.025 0.000 2.469 43 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 43 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 43 G C 1.557 176.445 174.900 -0.021 0.000 1.136 43 G CA 0.959 46.045 45.100 -0.023 0.000 0.759 43 G HN 0.414 nan 8.290 nan 0.000 0.562 44 A N 0.028 122.834 122.820 -0.022 0.000 2.032 44 A HA -0.042 4.278 4.320 -0.000 0.000 0.221 44 A C 2.381 179.956 177.584 -0.016 0.000 1.165 44 A CA 1.987 54.011 52.037 -0.020 0.000 0.645 44 A CB -0.311 18.677 19.000 -0.020 0.000 0.807 44 A HN 0.441 nan 8.150 nan 0.000 0.453 45 M N -0.644 118.948 119.600 -0.014 0.000 2.134 45 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 45 M C 2.057 178.351 176.300 -0.010 0.000 1.076 45 M CA 1.438 56.731 55.300 -0.011 0.000 1.143 45 M CB -0.132 32.461 32.600 -0.011 0.000 1.346 45 M HN 0.306 nan 8.290 nan 0.000 0.421 46 K N 0.426 120.819 120.400 -0.011 0.000 2.127 46 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 46 K C 1.937 178.533 176.600 -0.007 0.000 1.047 46 K CA 1.708 57.990 56.287 -0.009 0.000 0.927 46 K CB -0.902 31.591 32.500 -0.011 0.000 0.716 46 K HN 0.374 nan 8.250 nan 0.000 0.450 47 A N 2.188 125.003 122.820 -0.008 0.000 1.841 47 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 47 A C 2.552 180.134 177.584 -0.003 0.000 1.199 47 A CA 2.334 54.367 52.037 -0.006 0.000 0.621 47 A CB -0.970 18.024 19.000 -0.011 0.000 0.835 47 A HN 0.380 nan 8.150 nan 0.000 0.445 48 A N -0.877 121.940 122.820 -0.005 0.000 2.186 48 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 48 A C 2.015 179.599 177.584 -0.001 0.000 1.159 48 A CA 1.759 53.794 52.037 -0.002 0.000 0.680 48 A CB -0.417 18.581 19.000 -0.004 0.000 0.787 48 A HN 0.583 nan 8.150 nan 0.000 0.467 49 K N -0.318 120.081 120.400 -0.002 0.000 2.116 49 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 49 K C 1.050 177.651 176.600 0.001 0.000 1.052 49 K CA 1.083 57.370 56.287 -0.001 0.000 0.952 49 K CB 0.001 32.500 32.500 -0.003 0.000 0.729 49 K HN 0.396 nan 8.250 nan 0.000 0.446 50 K N 0.101 120.502 120.400 0.002 0.000 2.374 50 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 50 K C 1.711 178.315 176.600 0.007 0.000 1.023 50 K CA 0.357 56.646 56.287 0.004 0.000 1.103 50 K CB 0.296 32.799 32.500 0.005 0.000 0.848 50 K HN -0.019 nan 8.250 nan 0.000 0.528 51 A N 2.165 124.989 122.820 0.007 0.000 2.067 51 A HA -0.214 4.106 4.320 -0.000 0.000 0.224 51 A C 1.312 178.902 177.584 0.011 0.000 1.172 51 A CA 1.990 54.032 52.037 0.009 0.000 0.662 51 A CB -0.236 18.767 19.000 0.006 0.000 0.814 51 A HN 0.249 nan 8.150 nan 0.000 0.468 52 D N -1.985 118.420 120.400 0.009 0.000 2.538 52 D HA 0.166 4.806 4.640 -0.000 0.000 0.231 52 D C 0.422 176.728 176.300 0.009 0.000 1.229 52 D CA -0.194 53.811 54.000 0.010 0.000 0.828 52 D CB 0.209 41.014 40.800 0.008 0.000 1.035 52 D HN 0.330 nan 8.370 nan 0.000 0.495 53 R N 1.534 122.040 120.500 0.010 0.000 2.615 53 R HA 0.170 4.510 4.340 -0.000 0.000 0.270 53 R C 0.019 176.325 176.300 0.011 0.000 1.081 53 R CA -0.238 55.867 56.100 0.008 0.000 1.154 53 R CB 0.655 30.959 30.300 0.007 0.000 1.063 53 R HN -0.120 nan 8.270 nan 0.000 0.519 54 E N 0.967 121.173 120.200 0.009 0.000 2.313 54 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 54 E C -1.467 175.139 176.600 0.009 0.000 1.038 54 E CA -0.404 56.002 56.400 0.010 0.000 0.863 54 E CB 1.029 30.733 29.700 0.007 0.000 1.060 54 E HN 0.632 nan 8.360 nan 0.000 0.402 55 A N 4.404 127.233 122.820 0.014 0.000 2.611 55 A HA 0.397 4.717 4.320 -0.000 0.000 0.282 55 A C -0.366 177.229 177.584 0.018 0.000 1.114 55 A CA -0.632 51.413 52.037 0.013 0.000 0.800 55 A CB 1.001 20.018 19.000 0.028 0.000 1.325 55 A HN 0.647 nan 8.150 nan 0.000 0.411 56 R N 0.445 120.948 120.500 0.006 0.000 2.476 56 R HA 0.262 4.601 4.340 -0.000 0.000 0.276 56 R C 0.475 176.776 176.300 0.002 0.000 0.941 56 R CA 0.267 56.373 56.100 0.009 0.000 1.088 56 R CB 0.354 30.656 30.300 0.003 0.000 1.216 56 R HN 0.689 nan 8.270 nan 0.000 0.533 57 E N -0.585 119.605 120.200 -0.016 0.000 2.790 57 E HA 0.624 4.974 4.350 -0.000 0.000 0.256 57 E C 0.597 177.188 176.600 -0.016 0.000 1.246 57 E CA 0.265 56.640 56.400 -0.041 0.000 1.041 57 E CB 0.711 30.356 29.700 -0.092 0.000 1.272 57 E HN 0.191 nan 8.360 nan 0.000 0.603 58 G N -0.663 108.112 108.800 -0.042 0.000 2.342 58 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 58 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 58 G C -0.766 174.257 174.900 0.205 0.000 1.243 58 G CA -0.279 44.888 45.100 0.112 0.000 1.083 58 G HN 0.654 nan 8.290 nan 0.000 0.500 59 I N -3.356 117.412 120.570 0.330 0.000 3.458 59 I HA 0.803 4.973 4.170 -0.000 0.000 0.316 59 I C -0.905 175.290 176.117 0.130 0.000 1.202 59 I CA -1.611 59.805 61.300 0.193 0.000 0.929 59 I CB 2.113 40.238 38.000 0.207 0.000 1.340 59 I HN 0.525 nan 8.210 nan 0.000 0.481 60 I N 2.469 123.089 120.570 0.083 0.000 2.328 60 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 60 I C 0.626 176.791 176.117 0.081 0.000 1.012 60 I CA 0.001 61.337 61.300 0.061 0.000 1.195 60 I CB 0.580 38.596 38.000 0.028 0.000 1.350 60 I HN 0.827 nan 8.210 nan 0.000 0.464 61 G N 6.301 115.152 108.800 0.085 0.000 2.476 61 G HA2 0.533 4.493 3.960 -0.000 0.000 0.286 61 G HA3 0.533 4.493 3.960 -0.000 0.000 0.286 61 G C -0.556 174.472 174.900 0.212 0.000 1.177 61 G CA -0.036 45.142 45.100 0.131 0.000 0.870 61 G HN 0.776 nan 8.290 nan 0.000 0.528 62 H N -1.217 117.880 119.070 0.045 0.000 3.037 62 H HA 0.540 5.096 4.556 -0.000 0.000 0.355 62 H C -2.501 172.908 175.328 0.136 0.000 1.263 62 H CA -1.352 54.732 56.048 0.060 0.000 1.129 62 H CB 1.629 31.403 29.762 0.019 0.000 1.861 62 H HN 0.533 nan 8.280 nan 0.000 0.546 63 Y N 2.381 122.587 120.300 -0.158 0.000 2.401 63 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 63 Y C -2.039 173.824 175.900 -0.062 0.000 1.071 63 Y CA -1.220 56.764 58.100 -0.194 0.000 1.049 63 Y CB 1.142 39.537 38.460 -0.109 0.000 1.239 63 Y HN 0.626 nan 8.280 nan 0.000 0.437 64 I N 6.486 126.594 120.570 -0.770 0.000 2.382 64 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 64 I C 0.110 175.760 176.117 -0.778 0.000 1.007 64 I CA -0.718 60.270 61.300 -0.520 0.000 1.142 64 I CB 0.497 38.375 38.000 -0.203 0.000 1.289 64 I HN 0.750 nan 8.210 nan 0.000 0.453 65 H N 5.492 124.135 119.070 -0.711 0.000 2.998 65 H HA -0.063 4.493 4.556 -0.000 0.000 0.353 65 H C 1.423 176.547 175.328 -0.340 0.000 1.099 65 H CA 0.779 56.540 56.048 -0.479 0.000 1.393 65 H CB 0.602 30.215 29.762 -0.247 0.000 1.343 65 H HN 0.649 nan 8.280 nan 0.000 0.609 66 H N 1.771 120.634 119.070 -0.345 0.000 2.426 66 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 66 H C 1.177 176.361 175.328 -0.239 0.000 1.107 66 H CA 1.724 57.611 56.048 -0.269 0.000 1.298 66 H CB -0.132 29.483 29.762 -0.244 0.000 1.377 66 H HN 0.594 nan 8.280 nan 0.000 0.519 67 N N 0.773 118.998 118.700 -0.790 0.000 2.314 67 N HA -0.084 4.656 4.740 -0.000 0.000 0.200 67 N C -0.036 175.365 175.510 -0.181 0.000 1.135 67 N CA 0.479 53.315 53.050 -0.355 0.000 0.835 67 N CB -0.075 38.184 38.487 -0.379 0.000 0.989 67 N HN 0.677 nan 8.380 nan 0.000 0.478 68 Q N -1.298 118.407 119.800 -0.158 0.000 2.439 68 Q HA -0.260 4.080 4.340 -0.000 0.000 0.247 68 Q C 0.504 176.488 176.000 -0.026 0.000 0.899 68 Q CA 1.099 56.859 55.803 -0.072 0.000 1.201 68 Q CB -1.507 27.204 28.738 -0.045 0.000 1.608 68 Q HN 0.536 nan 8.270 nan 0.000 0.563 69 R N -0.059 120.431 120.500 -0.016 0.000 2.280 69 R HA 0.175 4.515 4.340 -0.000 0.000 0.195 69 R C 0.051 176.381 176.300 0.051 0.000 0.935 69 R CA 0.563 56.676 56.100 0.022 0.000 1.033 69 R CB 0.945 31.258 30.300 0.022 0.000 0.964 69 R HN -0.015 nan 8.270 nan 0.000 0.489 70 V N -0.149 119.799 119.914 0.057 0.000 2.733 70 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 70 V C -0.244 175.871 176.094 0.034 0.000 1.084 70 V CA -1.001 61.334 62.300 0.058 0.000 0.905 70 V CB 1.937 33.773 31.823 0.020 0.000 1.010 70 V HN 0.211 nan 8.190 nan 0.000 0.424 71 G N 2.357 111.193 108.800 0.059 0.000 2.571 71 G HA2 0.727 4.687 3.960 -0.000 0.000 0.304 71 G HA3 0.727 4.687 3.960 -0.000 0.000 0.304 71 G C -1.827 173.081 174.900 0.014 0.000 1.314 71 G CA -0.669 44.439 45.100 0.012 0.000 0.975 71 G HN 0.574 nan 8.290 nan 0.000 0.485 72 V N 2.063 121.998 119.914 0.035 0.000 2.760 72 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 72 V C -0.463 175.666 176.094 0.058 0.000 1.077 72 V CA -0.665 61.663 62.300 0.047 0.000 0.910 72 V CB 1.944 33.829 31.823 0.103 0.000 1.008 72 V HN 0.658 nan 8.190 nan 0.000 0.424 73 L N 4.281 125.521 121.223 0.028 0.000 2.346 73 L HA 0.823 5.163 4.340 -0.000 0.000 0.274 73 L C -1.002 175.924 176.870 0.092 0.000 1.007 73 L CA -0.868 53.998 54.840 0.043 0.000 0.818 73 L CB 2.116 44.155 42.059 -0.034 0.000 1.284 73 L HN 0.457 nan 8.230 nan 0.000 0.424 74 V N 3.075 123.045 119.914 0.093 0.000 2.752 74 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 74 V C -0.919 175.222 176.094 0.078 0.000 1.133 74 V CA -0.406 61.961 62.300 0.111 0.000 0.919 74 V CB 2.231 34.113 31.823 0.097 0.000 1.026 74 V HN 0.857 nan 8.190 nan 0.000 0.429 75 E N 5.320 125.568 120.200 0.081 0.000 2.089 75 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 75 E C -1.385 175.263 176.600 0.080 0.000 1.023 75 E CA -0.634 55.809 56.400 0.072 0.000 0.819 75 E CB 1.390 31.126 29.700 0.060 0.000 1.076 75 E HN 0.581 nan 8.360 nan 0.000 0.396 76 L N 5.406 126.680 121.223 0.085 0.000 2.294 76 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 76 L C -1.101 175.965 176.870 0.326 0.000 1.015 76 L CA -0.196 54.706 54.840 0.103 0.000 0.831 76 L CB 1.089 43.059 42.059 -0.148 0.000 1.217 76 L HN 0.475 nan 8.230 nan 0.000 0.420 77 N N 3.865 122.729 118.700 0.272 0.000 2.456 77 N HA 0.718 5.458 4.740 -0.000 0.000 0.296 77 N C -0.729 174.914 175.510 0.223 0.000 1.102 77 N CA -0.714 52.472 53.050 0.227 0.000 0.924 77 N CB 1.304 39.858 38.487 0.111 0.000 1.186 77 N HN 0.726 nan 8.380 nan 0.000 0.492 78 C N -0.892 118.423 119.300 0.024 0.000 3.235 78 C HA 0.480 4.940 4.460 -0.000 0.000 0.351 78 C C 1.224 176.163 174.990 -0.086 0.000 1.520 78 C CA -0.576 58.380 59.018 -0.103 0.000 1.474 78 C CB 0.986 28.427 27.740 -0.499 0.000 2.019 78 C HN 0.757 nan 8.230 nan 0.000 0.446 79 E N 0.619 120.770 120.200 -0.082 0.000 2.075 79 E HA 0.067 4.417 4.350 -0.000 0.000 0.190 79 E C 0.771 177.342 176.600 -0.048 0.000 0.969 79 E CA 1.523 57.897 56.400 -0.045 0.000 0.815 79 E CB 0.019 29.706 29.700 -0.022 0.000 0.776 79 E HN 0.885 nan 8.360 nan 0.000 0.457 80 T N 0.086 114.607 114.554 -0.056 0.000 2.888 80 T HA 0.121 4.471 4.350 -0.000 0.000 0.284 80 T C 0.392 175.036 174.700 -0.093 0.000 1.017 80 T CA -0.615 61.474 62.100 -0.019 0.000 1.022 80 T CB 1.880 70.816 68.868 0.114 0.000 1.013 80 T HN -0.059 nan 8.240 nan 0.000 0.465 81 D N 1.139 121.454 120.400 -0.141 0.000 2.348 81 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 81 D C 1.169 177.349 176.300 -0.200 0.000 0.970 81 D CA 0.563 54.441 54.000 -0.204 0.000 0.889 81 D CB -0.500 40.161 40.800 -0.231 0.000 0.912 81 D HN 0.489 nan 8.370 nan 0.000 0.524 82 F N 0.663 120.556 119.950 -0.095 0.000 2.102 82 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 82 F C 2.610 178.351 175.800 -0.099 0.000 1.105 82 F CA 0.758 58.714 58.000 -0.074 0.000 1.239 82 F CB -0.625 38.340 39.000 -0.058 0.000 0.991 82 F HN -0.086 nan 8.300 nan 0.000 0.474 83 V N -0.167 119.776 119.914 0.049 0.000 2.295 83 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 83 V C 2.595 178.531 176.094 -0.264 0.000 1.049 83 V CA 1.754 63.993 62.300 -0.103 0.000 1.024 83 V CB -1.241 30.466 31.823 -0.193 0.000 0.648 83 V HN 0.360 nan 8.190 nan 0.000 0.447 84 A N 0.116 122.664 122.820 -0.452 0.000 1.940 84 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 84 A C 2.251 179.833 177.584 -0.004 0.000 1.190 84 A CA 2.377 54.122 52.037 -0.487 0.000 0.647 84 A CB -0.588 18.248 19.000 -0.274 0.000 0.821 84 A HN 0.596 nan 8.150 nan 0.000 0.457 85 R N -0.228 120.272 120.500 -0.000 0.000 2.276 85 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 85 R C 0.763 177.125 176.300 0.104 0.000 1.017 85 R CA 0.264 56.404 56.100 0.066 0.000 1.010 85 R CB -0.369 29.953 30.300 0.038 0.000 0.900 85 R HN 0.639 nan 8.270 nan 0.000 0.469 86 N N 2.024 120.790 118.700 0.111 0.000 2.497 86 N HA -0.105 4.635 4.740 -0.000 0.000 0.268 86 N C 0.778 176.376 175.510 0.146 0.000 1.171 86 N CA 0.115 53.237 53.050 0.119 0.000 0.948 86 N CB 0.884 39.432 38.487 0.101 0.000 1.069 86 N HN 0.156 nan 8.380 nan 0.000 0.460 87 E N 2.873 123.135 120.200 0.102 0.000 2.208 87 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 87 E C 1.383 178.036 176.600 0.088 0.000 1.014 87 E CA 1.412 57.864 56.400 0.086 0.000 0.819 87 E CB 0.194 29.930 29.700 0.061 0.000 0.735 87 E HN 0.623 nan 8.360 nan 0.000 0.469 88 L N -0.362 120.921 121.223 0.100 0.000 2.072 88 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 88 L C 2.183 179.119 176.870 0.110 0.000 1.079 88 L CA 1.247 56.139 54.840 0.086 0.000 0.752 88 L CB -0.761 41.346 42.059 0.080 0.000 0.906 88 L HN 0.170 nan 8.230 nan 0.000 0.436 89 F N 0.080 120.037 119.950 0.012 0.000 2.075 89 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 89 F C 2.616 178.427 175.800 0.018 0.000 1.113 89 F CA 1.493 59.500 58.000 0.012 0.000 1.218 89 F CB -0.324 38.688 39.000 0.021 0.000 0.984 89 F HN 0.107 nan 8.300 nan 0.000 0.472 90 Q N 0.565 120.445 119.800 0.133 0.000 2.029 90 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 90 Q C 1.998 177.984 176.000 -0.024 0.000 0.999 90 Q CA 2.029 57.863 55.803 0.051 0.000 0.857 90 Q CB -1.184 27.612 28.738 0.096 0.000 0.926 90 Q HN 0.461 nan 8.270 nan 0.000 0.415 91 N N 0.814 119.512 118.700 -0.004 0.000 2.084 91 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 91 N C 1.867 177.341 175.510 -0.060 0.000 1.030 91 N CA 0.797 53.838 53.050 -0.014 0.000 0.849 91 N CB -0.622 37.868 38.487 0.006 0.000 1.012 91 N HN 0.158 nan 8.380 nan 0.000 0.423 92 L N 1.131 122.290 121.223 -0.108 0.000 2.043 92 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 92 L C 2.038 178.789 176.870 -0.198 0.000 1.075 92 L CA 1.834 56.573 54.840 -0.169 0.000 0.752 92 L CB -1.084 40.848 42.059 -0.211 0.000 0.891 92 L HN 0.162 nan 8.230 nan 0.000 0.432 93 A N -0.739 121.922 122.820 -0.265 0.000 1.877 93 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 93 A C 2.242 179.770 177.584 -0.093 0.000 1.186 93 A CA 1.692 53.593 52.037 -0.226 0.000 0.620 93 A CB -0.564 18.272 19.000 -0.274 0.000 0.822 93 A HN 0.388 nan 8.150 nan 0.000 0.443 94 K N 0.464 120.830 120.400 -0.056 0.000 2.044 94 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 94 K C 1.540 178.124 176.600 -0.027 0.000 1.049 94 K CA 1.761 58.035 56.287 -0.021 0.000 0.927 94 K CB -0.782 31.717 32.500 -0.002 0.000 0.713 94 K HN 0.501 nan 8.250 nan 0.000 0.443 95 D N 0.459 120.851 120.400 -0.013 0.000 2.144 95 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 95 D C 2.098 178.444 176.300 0.076 0.000 0.984 95 D CA 0.687 54.719 54.000 0.053 0.000 0.834 95 D CB -0.125 40.754 40.800 0.131 0.000 0.955 95 D HN 0.112 nan 8.370 nan 0.000 0.465 96 L N 0.593 121.812 121.223 -0.007 0.000 2.056 96 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 96 L C 2.538 179.410 176.870 0.003 0.000 1.078 96 L CA 1.064 55.893 54.840 -0.019 0.000 0.749 96 L CB -0.394 41.609 42.059 -0.094 0.000 0.901 96 L HN -0.031 nan 8.230 nan 0.000 0.433 97 A N -0.251 122.562 122.820 -0.011 0.000 1.883 97 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 97 A C 2.341 179.900 177.584 -0.042 0.000 1.186 97 A CA 2.165 54.210 52.037 0.014 0.000 0.624 97 A CB -0.611 18.427 19.000 0.063 0.000 0.822 97 A HN 0.403 nan 8.150 nan 0.000 0.444 98 M N -1.411 118.075 119.600 -0.189 0.000 2.080 98 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 98 M C 2.286 178.395 176.300 -0.319 0.000 1.068 98 M CA 2.306 57.264 55.300 -0.570 0.000 1.109 98 M CB -0.427 31.806 32.600 -0.612 0.000 1.342 98 M HN 0.716 nan 8.290 nan 0.000 0.405 99 H N 0.828 119.771 119.070 -0.211 0.000 2.289 99 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 99 H C 1.879 177.106 175.328 -0.170 0.000 1.091 99 H CA 2.662 58.616 56.048 -0.156 0.000 1.274 99 H CB -0.465 29.294 29.762 -0.005 0.000 1.364 99 H HN 0.497 nan 8.280 nan 0.000 0.490 100 I N 0.976 121.529 120.570 -0.028 0.000 2.194 100 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 100 I C 3.096 179.120 176.117 -0.155 0.000 1.093 100 I CA 1.092 62.307 61.300 -0.142 0.000 1.355 100 I CB -0.761 37.127 38.000 -0.187 0.000 1.046 100 I HN 0.265 nan 8.210 nan 0.000 0.413 101 A N 0.654 123.408 122.820 -0.109 0.000 1.903 101 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 101 A C 2.299 179.795 177.584 -0.146 0.000 1.191 101 A CA 2.581 54.581 52.037 -0.062 0.000 0.638 101 A CB -0.583 18.444 19.000 0.045 0.000 0.823 101 A HN 0.439 nan 8.150 nan 0.000 0.451 102 M N -2.169 117.286 119.600 -0.241 0.000 2.171 102 M HA 0.162 4.642 4.480 -0.000 0.000 0.260 102 M C 1.923 178.070 176.300 -0.255 0.000 1.087 102 M CA 1.770 56.918 55.300 -0.254 0.000 1.154 102 M CB -0.426 31.994 32.600 -0.300 0.000 1.331 102 M HN 0.234 nan 8.290 nan 0.000 0.431 103 M N 1.226 120.595 119.600 -0.384 0.000 2.460 103 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 103 M C 0.389 176.578 176.300 -0.186 0.000 1.071 103 M CA 0.554 55.656 55.300 -0.331 0.000 1.096 103 M CB -1.216 31.055 32.600 -0.548 0.000 1.408 103 M HN 0.577 nan 8.290 nan 0.000 0.463 104 N N 0.630 119.234 118.700 -0.160 0.000 2.686 104 N HA -0.117 4.623 4.740 -0.000 0.000 0.261 104 N C -2.514 172.964 175.510 -0.053 0.000 1.001 104 N CA 0.279 53.280 53.050 -0.081 0.000 0.764 104 N CB -0.607 37.854 38.487 -0.042 0.000 0.898 104 N HN 0.221 nan 8.380 nan 0.000 0.544 105 P HA 0.161 nan 4.420 nan 0.000 0.272 105 P C 0.816 178.197 177.300 0.134 0.000 1.240 105 P CA 0.417 63.502 63.100 -0.025 0.000 0.791 105 P CB 0.528 32.141 31.700 -0.146 0.000 0.978 106 R N 0.232 120.812 120.500 0.132 0.000 2.195 106 R HA 0.185 4.525 4.340 -0.000 0.000 0.197 106 R C 0.578 176.777 176.300 -0.168 0.000 0.990 106 R CA 0.970 57.047 56.100 -0.040 0.000 1.048 106 R CB -0.759 29.419 30.300 -0.202 0.000 0.997 106 R HN 0.620 nan 8.270 nan 0.000 0.502 107 Y N -2.176 118.293 120.300 0.282 0.000 2.630 107 Y HA 0.493 5.042 4.550 -0.000 0.000 0.337 107 Y C 1.463 177.603 175.900 0.400 0.000 1.051 107 Y CA -1.039 57.203 58.100 0.237 0.000 1.121 107 Y CB 2.274 40.803 38.460 0.115 0.000 1.299 107 Y HN -0.202 nan 8.280 nan 0.000 0.498 108 V N -0.344 119.867 119.914 0.495 0.000 2.326 108 V HA -0.023 4.097 4.120 -0.000 0.000 0.238 108 V C 0.639 176.877 176.094 0.240 0.000 1.038 108 V CA 1.256 63.817 62.300 0.435 0.000 1.032 108 V CB -0.331 31.673 31.823 0.302 0.000 0.675 108 V HN 0.757 nan 8.190 nan 0.000 0.467 109 S N -0.729 115.080 115.700 0.182 0.000 2.739 109 S HA 0.734 5.204 4.470 -0.000 0.000 0.306 109 S C 0.854 175.487 174.600 0.054 0.000 1.115 109 S CA -0.025 58.234 58.200 0.098 0.000 0.985 109 S CB 1.843 65.084 63.200 0.067 0.000 1.133 109 S HN 0.403 nan 8.310 nan 0.000 0.541 110 A N 1.281 124.107 122.820 0.011 0.000 1.855 110 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 110 A C 2.099 179.642 177.584 -0.069 0.000 1.191 110 A CA 1.436 53.449 52.037 -0.040 0.000 0.613 110 A CB -1.181 17.811 19.000 -0.014 0.000 0.829 110 A HN 0.954 nan 8.150 nan 0.000 0.442 111 E N 0.608 120.793 120.200 -0.026 0.000 2.333 111 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 111 E C 1.473 178.058 176.600 -0.026 0.000 1.010 111 E CA 1.424 57.810 56.400 -0.022 0.000 0.841 111 E CB -0.675 29.025 29.700 -0.000 0.000 0.757 111 E HN 0.825 nan 8.360 nan 0.000 0.508 112 E N 0.742 120.931 120.200 -0.018 0.000 2.401 112 E HA -0.057 4.293 4.350 -0.000 0.000 0.199 112 E C 0.293 176.863 176.600 -0.050 0.000 1.023 112 E CA 0.235 56.655 56.400 0.033 0.000 0.859 112 E CB 0.025 29.820 29.700 0.159 0.000 0.780 112 E HN 0.307 nan 8.360 nan 0.000 0.523 113 I N 3.238 123.672 120.570 -0.225 0.000 2.312 113 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 113 I C -1.870 174.188 176.117 -0.097 0.000 1.031 113 I CA -2.242 58.882 61.300 -0.294 0.000 1.293 113 I CB 0.782 38.512 38.000 -0.450 0.000 1.403 113 I HN -0.036 nan 8.210 nan 0.000 0.484 114 P HA 0.130 nan 4.420 nan 0.000 0.272 114 P C 0.294 177.591 177.300 -0.004 0.000 1.240 114 P CA -0.267 62.835 63.100 0.004 0.000 0.791 114 P CB 1.195 32.916 31.700 0.035 0.000 0.978 115 A N 1.900 124.720 122.820 0.001 0.000 1.823 115 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 115 A C 1.957 179.541 177.584 0.001 0.000 1.225 115 A CA 1.639 53.676 52.037 -0.001 0.000 0.604 115 A CB -1.610 17.390 19.000 0.000 0.000 0.878 115 A HN 0.637 nan 8.150 nan 0.000 0.450 116 E N 0.095 120.298 120.200 0.005 0.000 2.236 116 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 116 E C 1.797 178.400 176.600 0.005 0.000 1.028 116 E CA 1.549 57.951 56.400 0.005 0.000 0.827 116 E CB -0.221 29.485 29.700 0.009 0.000 0.735 116 E HN 0.660 nan 8.360 nan 0.000 0.470 117 E N 0.659 120.868 120.200 0.015 0.000 2.021 117 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 117 E C 2.044 178.645 176.600 0.002 0.000 0.980 117 E CA 0.688 57.103 56.400 0.026 0.000 0.803 117 E CB -0.150 29.590 29.700 0.066 0.000 0.766 117 E HN 0.297 nan 8.360 nan 0.000 0.449 118 L N 1.897 123.116 121.223 -0.006 0.000 2.079 118 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 118 L C 1.816 178.656 176.870 -0.051 0.000 1.081 118 L CA 1.922 56.744 54.840 -0.030 0.000 0.752 118 L CB -0.669 41.379 42.059 -0.019 0.000 0.896 118 L HN -0.041 nan 8.230 nan 0.000 0.433 119 E N 0.607 120.789 120.200 -0.030 0.000 2.028 119 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 119 E C 2.355 178.928 176.600 -0.045 0.000 0.984 119 E CA 2.026 58.409 56.400 -0.029 0.000 0.800 119 E CB -0.675 29.017 29.700 -0.014 0.000 0.758 119 E HN 0.565 nan 8.360 nan 0.000 0.448 120 K N 1.421 121.797 120.400 -0.040 0.000 2.366 120 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 120 K C 1.891 178.439 176.600 -0.087 0.000 1.045 120 K CA 1.838 58.097 56.287 -0.046 0.000 0.934 120 K CB -0.423 32.059 32.500 -0.029 0.000 0.746 120 K HN 0.126 nan 8.250 nan 0.000 0.470 121 E N -0.211 119.911 120.200 -0.130 0.000 2.121 121 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 121 E C 2.183 178.613 176.600 -0.284 0.000 0.940 121 E CA -0.043 56.204 56.400 -0.256 0.000 0.884 121 E CB -0.085 29.408 29.700 -0.345 0.000 0.874 121 E HN 0.380 nan 8.360 nan 0.000 0.471 122 R N 0.503 120.899 120.500 -0.174 0.000 2.198 122 R HA -0.219 4.121 4.340 -0.000 0.000 0.258 122 R C 1.951 178.287 176.300 0.059 0.000 1.173 122 R CA 1.687 57.788 56.100 0.002 0.000 0.991 122 R CB 0.066 30.386 30.300 0.033 0.000 0.879 122 R HN 0.130 nan 8.270 nan 0.000 0.460 123 Q N -0.233 119.562 119.800 -0.008 0.000 2.212 123 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 123 Q C 1.933 177.938 176.000 0.009 0.000 0.950 123 Q CA 0.768 56.579 55.803 0.013 0.000 0.863 123 Q CB 0.034 28.769 28.738 -0.005 0.000 0.944 123 Q HN 0.412 nan 8.270 nan 0.000 0.465 124 I N -0.501 120.038 120.570 -0.052 0.000 2.756 124 I HA -0.240 3.930 4.170 -0.000 0.000 0.262 124 I C 1.307 177.430 176.117 0.009 0.000 1.225 124 I CA 0.699 61.964 61.300 -0.059 0.000 1.472 124 I CB -0.190 37.726 38.000 -0.140 0.000 1.094 124 I HN 0.125 nan 8.210 nan 0.000 0.454 125 Y N 0.861 121.130 120.300 -0.052 0.000 2.153 125 Y HA -0.034 4.516 4.550 -0.000 0.000 0.289 125 Y C 2.422 178.304 175.900 -0.031 0.000 1.119 125 Y CA 0.838 58.909 58.100 -0.048 0.000 1.116 125 Y CB -0.231 38.189 38.460 -0.065 0.000 1.004 125 Y HN 0.001 nan 8.280 nan 0.000 0.501 126 I N 0.053 120.716 120.570 0.156 0.000 3.111 126 I HA -0.176 3.994 4.170 -0.000 0.000 0.272 126 I C 2.421 178.567 176.117 0.049 0.000 1.268 126 I CA 1.178 62.519 61.300 0.069 0.000 1.467 126 I CB -1.635 36.392 38.000 0.045 0.000 1.087 126 I HN 0.321 nan 8.210 nan 0.000 0.467 127 Q N 1.473 121.304 119.800 0.052 0.000 2.046 127 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 127 Q C 2.444 178.462 176.000 0.030 0.000 0.975 127 Q CA 1.808 57.629 55.803 0.030 0.000 0.836 127 Q CB -0.775 27.974 28.738 0.019 0.000 0.896 127 Q HN 0.594 nan 8.270 nan 0.000 0.428 128 A N -0.088 122.758 122.820 0.044 0.000 2.169 128 A HA 0.541 4.861 4.320 -0.000 0.000 0.212 128 A C 2.494 180.097 177.584 0.031 0.000 1.153 128 A CA 1.350 53.410 52.037 0.038 0.000 0.756 128 A CB -0.318 18.711 19.000 0.048 0.000 0.813 128 A HN 0.907 nan 8.150 nan 0.000 0.471 129 A N -0.399 122.440 122.820 0.032 0.000 1.874 129 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 129 A C 1.833 179.422 177.584 0.009 0.000 1.189 129 A CA 1.223 53.268 52.037 0.014 0.000 0.615 129 A CB -0.475 18.527 19.000 0.004 0.000 0.830 129 A HN 0.415 nan 8.150 nan 0.000 0.443 130 L N 0.826 122.056 121.223 0.012 0.000 2.447 130 L HA -0.132 4.208 4.340 -0.000 0.000 0.225 130 L C 1.388 178.263 176.870 0.007 0.000 1.148 130 L CA 1.480 56.325 54.840 0.008 0.000 0.808 130 L CB -1.833 40.231 42.059 0.009 0.000 0.928 130 L HN 0.497 nan 8.230 nan 0.000 0.448 131 N N -0.308 118.398 118.700 0.009 0.000 2.255 131 N HA -0.100 4.640 4.740 -0.000 0.000 0.192 131 N C 0.907 176.421 175.510 0.007 0.000 1.049 131 N CA 0.629 53.684 53.050 0.008 0.000 0.886 131 N CB -0.207 38.286 38.487 0.011 0.000 1.064 131 N HN 0.311 nan 8.380 nan 0.000 0.457 132 E N 1.559 121.764 120.200 0.008 0.000 2.435 132 E HA -0.063 4.287 4.350 -0.000 0.000 0.210 132 E C 0.594 177.196 176.600 0.003 0.000 1.321 132 E CA 0.626 57.029 56.400 0.006 0.000 1.073 132 E CB -0.616 29.088 29.700 0.007 0.000 1.086 132 E HN 0.477 nan 8.360 nan 0.000 0.512 133 G N 1.574 110.376 108.800 0.002 0.000 2.390 133 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.202 133 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.202 133 G C -0.959 173.941 174.900 -0.000 0.000 1.210 133 G CA -0.355 44.745 45.100 0.001 0.000 1.271 133 G HN 0.384 nan 8.290 nan 0.000 0.543 134 K N 2.432 122.831 120.400 -0.002 0.000 2.454 134 K HA -0.022 4.298 4.320 -0.000 0.000 0.261 134 K C -1.736 174.863 176.600 -0.002 0.000 1.053 134 K CA 0.888 57.173 56.287 -0.003 0.000 1.159 134 K CB 0.089 32.586 32.500 -0.006 0.000 0.786 134 K HN 0.407 nan 8.250 nan 0.000 0.485 135 P HA -0.102 nan 4.420 nan 0.000 0.321 135 P C 0.943 178.242 177.300 -0.001 0.000 1.338 135 P CA -0.014 63.086 63.100 -0.001 0.000 0.764 135 P CB 0.312 32.011 31.700 -0.001 0.000 1.641 136 Q N -0.210 119.590 119.800 -0.000 0.000 1.993 136 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 136 Q C 2.554 178.552 176.000 -0.003 0.000 0.984 136 Q CA 2.929 58.732 55.803 -0.000 0.000 0.837 136 Q CB -1.332 27.407 28.738 0.001 0.000 0.902 136 Q HN 0.464 nan 8.270 nan 0.000 0.423 137 Q N 0.890 120.687 119.800 -0.004 0.000 2.096 137 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 137 Q C 2.060 178.055 176.000 -0.008 0.000 0.993 137 Q CA 2.352 58.152 55.803 -0.005 0.000 0.862 137 Q CB -1.138 27.597 28.738 -0.004 0.000 0.915 137 Q HN 0.665 nan 8.270 nan 0.000 0.416 138 I N -0.031 120.534 120.570 -0.009 0.000 2.286 138 I HA -0.023 4.147 4.170 -0.000 0.000 0.245 138 I C 2.791 178.898 176.117 -0.017 0.000 1.104 138 I CA 0.959 62.252 61.300 -0.012 0.000 1.397 138 I CB -0.443 37.551 38.000 -0.010 0.000 1.072 138 I HN 0.394 nan 8.210 nan 0.000 0.417 139 A N 0.879 123.690 122.820 -0.014 0.000 2.168 139 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 139 A C 2.325 179.894 177.584 -0.024 0.000 1.152 139 A CA 1.561 53.587 52.037 -0.019 0.000 0.716 139 A CB -0.801 18.194 19.000 -0.008 0.000 0.794 139 A HN 0.497 nan 8.150 nan 0.000 0.465 140 E N 0.385 120.575 120.200 -0.018 0.000 2.112 140 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 140 E C 1.919 178.502 176.600 -0.028 0.000 0.979 140 E CA 1.598 57.988 56.400 -0.017 0.000 0.814 140 E CB -0.408 29.286 29.700 -0.009 0.000 0.762 140 E HN 0.488 nan 8.360 nan 0.000 0.460 141 K N -0.311 120.072 120.400 -0.028 0.000 2.400 141 K HA 0.307 4.627 4.320 -0.000 0.000 0.194 141 K C 1.708 178.280 176.600 -0.046 0.000 1.033 141 K CA 0.219 56.487 56.287 -0.032 0.000 1.021 141 K CB -0.274 32.213 32.500 -0.023 0.000 0.808 141 K HN 0.434 nan 8.250 nan 0.000 0.505 142 I N 0.225 120.764 120.570 -0.052 0.000 2.233 142 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 142 I C 1.200 177.247 176.117 -0.117 0.000 1.093 142 I CA 0.999 62.258 61.300 -0.068 0.000 1.380 142 I CB -0.170 37.796 38.000 -0.057 0.000 1.067 142 I HN 0.110 nan 8.210 nan 0.000 0.413 143 A N 0.559 123.298 122.820 -0.134 0.000 2.543 143 A HA 0.246 4.566 4.320 -0.000 0.000 0.258 143 A C 1.510 178.989 177.584 -0.176 0.000 1.391 143 A CA 0.887 52.782 52.037 -0.237 0.000 1.066 143 A CB -0.951 17.937 19.000 -0.185 0.000 0.972 143 A HN 0.494 nan 8.150 nan 0.000 0.560 144 E N -1.029 119.098 120.200 -0.121 0.000 2.244 144 E HA 0.234 4.584 4.350 -0.000 0.000 0.196 144 E C 1.792 178.351 176.600 -0.069 0.000 0.939 144 E CA 0.728 57.085 56.400 -0.073 0.000 0.884 144 E CB -0.633 29.040 29.700 -0.046 0.000 0.850 144 E HN 0.611 nan 8.360 nan 0.000 0.481 145 G N -0.638 108.113 108.800 -0.083 0.000 2.887 145 G HA2 0.248 4.208 3.960 -0.000 0.000 0.211 145 G HA3 0.248 4.208 3.960 -0.000 0.000 0.211 145 G C 1.762 176.613 174.900 -0.082 0.000 1.152 145 G CA 1.002 46.067 45.100 -0.059 0.000 0.769 145 G HN 0.663 nan 8.290 nan 0.000 0.541 146 R N 0.420 120.810 120.500 -0.184 0.000 2.316 146 R HA 0.451 4.791 4.340 -0.000 0.000 0.202 146 R C 1.937 178.085 176.300 -0.253 0.000 1.029 146 R CA 0.658 56.584 56.100 -0.290 0.000 1.018 146 R CB -0.762 29.194 30.300 -0.572 0.000 0.888 146 R HN 0.450 nan 8.270 nan 0.000 0.471 147 L N -1.024 120.130 121.223 -0.115 0.000 2.286 147 L HA 0.080 4.420 4.340 -0.000 0.000 0.203 147 L C 2.649 179.620 176.870 0.168 0.000 1.068 147 L CA 1.068 55.974 54.840 0.110 0.000 0.811 147 L CB -0.089 42.021 42.059 0.084 0.000 0.989 147 L HN 0.410 nan 8.230 nan 0.000 0.467 148 K N 0.991 121.438 120.400 0.077 0.000 2.044 148 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 148 K C 2.121 178.778 176.600 0.095 0.000 1.049 148 K CA 1.883 58.214 56.287 0.073 0.000 0.927 148 K CB -0.022 32.498 32.500 0.033 0.000 0.713 148 K HN 0.021 nan 8.250 nan 0.000 0.443 149 K N -0.528 119.929 120.400 0.096 0.000 2.032 149 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 149 K C 2.204 178.899 176.600 0.159 0.000 1.048 149 K CA 1.790 58.140 56.287 0.105 0.000 0.927 149 K CB -0.386 32.170 32.500 0.094 0.000 0.712 149 K HN 0.263 nan 8.250 nan 0.000 0.441 150 Y N 1.621 121.986 120.300 0.109 0.000 2.081 150 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 150 Y C 1.730 177.693 175.900 0.105 0.000 1.163 150 Y CA 1.815 59.997 58.100 0.137 0.000 1.135 150 Y CB -0.328 38.259 38.460 0.212 0.000 0.970 150 Y HN 0.030 nan 8.280 nan 0.000 0.498 151 L N 0.081 121.365 121.223 0.101 0.000 2.131 151 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 151 L C 2.204 179.057 176.870 -0.027 0.000 1.092 151 L CA 1.625 56.462 54.840 -0.006 0.000 0.759 151 L CB -0.661 41.443 42.059 0.075 0.000 0.903 151 L HN 0.326 nan 8.230 nan 0.000 0.435 152 E N 0.135 120.341 120.200 0.009 0.000 2.338 152 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 152 E C 1.608 178.204 176.600 -0.006 0.000 1.007 152 E CA 0.819 57.227 56.400 0.014 0.000 0.849 152 E CB 0.088 29.806 29.700 0.030 0.000 0.774 152 E HN 0.659 nan 8.360 nan 0.000 0.506 153 E N 0.429 120.595 120.200 -0.055 0.000 2.065 153 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 153 E C 2.344 178.888 176.600 -0.095 0.000 0.960 153 E CA 0.937 57.293 56.400 -0.073 0.000 0.824 153 E CB 0.132 29.783 29.700 -0.083 0.000 0.793 153 E HN 0.164 nan 8.360 nan 0.000 0.459 154 V N -0.570 119.226 119.914 -0.196 0.000 2.951 154 V HA 0.083 4.203 4.120 -0.000 0.000 0.255 154 V C 0.894 177.038 176.094 0.084 0.000 1.088 154 V CA 0.135 62.383 62.300 -0.088 0.000 1.109 154 V CB 0.147 31.859 31.823 -0.186 0.000 0.724 154 V HN -0.121 nan 8.190 nan 0.000 0.471 155 V N 2.432 122.376 119.914 0.051 0.000 2.348 155 V HA 0.272 4.392 4.120 -0.000 0.000 0.270 155 V C 1.188 177.331 176.094 0.081 0.000 1.037 155 V CA -0.062 62.309 62.300 0.119 0.000 0.872 155 V CB 0.922 32.789 31.823 0.073 0.000 1.002 155 V HN 0.503 nan 8.190 nan 0.000 0.464 156 L N 6.288 127.566 121.223 0.092 0.000 2.034 156 L HA -0.192 4.148 4.340 -0.000 0.000 0.217 156 L C 1.950 178.809 176.870 -0.018 0.000 1.077 156 L CA 2.318 57.161 54.840 0.006 0.000 0.769 156 L CB -0.445 41.576 42.059 -0.064 0.000 0.890 156 L HN 0.504 nan 8.230 nan 0.000 0.435 157 L N -0.281 120.947 121.223 0.009 0.000 2.083 157 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 157 L C 2.508 179.367 176.870 -0.018 0.000 1.083 157 L CA 1.515 56.343 54.840 -0.020 0.000 0.752 157 L CB -1.618 40.445 42.059 0.006 0.000 0.899 157 L HN 0.421 nan 8.230 nan 0.000 0.433 158 E N -0.458 119.747 120.200 0.009 0.000 2.502 158 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 158 E C 0.684 177.299 176.600 0.026 0.000 1.062 158 E CA 0.004 56.412 56.400 0.014 0.000 0.867 158 E CB -0.020 29.693 29.700 0.021 0.000 0.888 158 E HN 0.564 nan 8.360 nan 0.000 0.510 159 Q N 1.981 121.804 119.800 0.038 0.000 2.340 159 Q HA 0.137 4.477 4.340 -0.000 0.000 0.249 159 Q C -2.220 173.846 176.000 0.111 0.000 0.957 159 Q CA -1.798 54.060 55.803 0.091 0.000 0.882 159 Q CB 0.663 29.516 28.738 0.192 0.000 1.235 159 Q HN -0.029 nan 8.270 nan 0.000 0.439 160 P HA -0.035 nan 4.420 nan 0.000 0.281 160 P C -0.719 176.728 177.300 0.245 0.000 1.286 160 P CA -0.234 62.947 63.100 0.134 0.000 0.772 160 P CB 0.145 31.892 31.700 0.078 0.000 0.862 161 F N 5.174 125.143 119.950 0.031 0.000 2.604 161 F HA -0.124 4.403 4.527 -0.000 0.000 0.393 161 F C 1.583 177.453 175.800 0.117 0.000 1.043 161 F CA 0.085 58.112 58.000 0.046 0.000 1.227 161 F CB 0.333 39.307 39.000 -0.043 0.000 1.016 161 F HN 0.148 nan 8.300 nan 0.000 0.556 162 V N 6.515 126.295 119.914 -0.223 0.000 2.688 162 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 162 V C 1.863 177.538 176.094 -0.698 0.000 1.084 162 V CA 2.077 64.107 62.300 -0.451 0.000 1.103 162 V CB -0.490 31.106 31.823 -0.377 0.000 0.688 162 V HN 0.722 nan 8.190 nan 0.000 0.480 163 K N -0.577 118.999 120.400 -1.375 0.000 2.373 163 K HA 0.170 4.490 4.320 -0.000 0.000 0.202 163 K C -0.191 176.243 176.600 -0.277 0.000 1.025 163 K CA 0.209 56.060 56.287 -0.727 0.000 1.115 163 K CB 0.522 32.657 32.500 -0.609 0.000 0.858 163 K HN 0.329 nan 8.250 nan 0.000 0.525 164 D N 1.135 121.428 120.400 -0.177 0.000 2.684 164 D HA -0.046 4.594 4.640 -0.000 0.000 0.233 164 D C 0.098 176.447 176.300 0.081 0.000 1.374 164 D CA -0.153 53.880 54.000 0.054 0.000 0.906 164 D CB 0.246 41.169 40.800 0.205 0.000 1.526 164 D HN 0.058 nan 8.370 nan 0.000 0.518 165 D N 1.013 121.421 120.400 0.014 0.000 2.393 165 D HA -0.191 4.449 4.640 -0.000 0.000 0.220 165 D C 1.584 177.912 176.300 0.046 0.000 0.974 165 D CA 1.299 55.316 54.000 0.029 0.000 0.931 165 D CB -0.341 40.458 40.800 -0.002 0.000 0.889 165 D HN 0.493 nan 8.370 nan 0.000 0.512 166 K N 0.851 121.281 120.400 0.051 0.000 2.228 166 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 166 K C 1.402 178.030 176.600 0.047 0.000 1.051 166 K CA 1.005 57.316 56.287 0.041 0.000 0.960 166 K CB -0.612 31.907 32.500 0.033 0.000 0.743 166 K HN 0.370 nan 8.250 nan 0.000 0.458 167 V N -0.964 118.996 119.914 0.075 0.000 2.680 167 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 167 V C -0.744 175.389 176.094 0.065 0.000 1.052 167 V CA -1.427 60.904 62.300 0.053 0.000 0.908 167 V CB 1.695 33.536 31.823 0.030 0.000 1.001 167 V HN 0.301 nan 8.190 nan 0.000 0.431 168 K N 2.994 123.406 120.400 0.020 0.000 2.202 168 K HA 0.422 4.742 4.320 -0.000 0.000 0.264 168 K C 1.028 177.595 176.600 -0.054 0.000 1.010 168 K CA -0.232 56.060 56.287 0.008 0.000 0.940 168 K CB 1.778 34.275 32.500 -0.004 0.000 0.983 168 K HN 0.615 nan 8.250 nan 0.000 0.475 169 V N 3.215 123.076 119.914 -0.089 0.000 2.231 169 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 169 V C 2.306 178.288 176.094 -0.186 0.000 1.058 169 V CA 2.235 64.407 62.300 -0.214 0.000 1.022 169 V CB -0.760 30.899 31.823 -0.274 0.000 0.640 169 V HN 0.899 nan 8.190 nan 0.000 0.445 170 K N 0.353 120.685 120.400 -0.114 0.000 2.077 170 K HA -0.336 3.984 4.320 -0.000 0.000 0.213 170 K C 1.892 178.436 176.600 -0.094 0.000 1.051 170 K CA 2.520 58.757 56.287 -0.084 0.000 0.929 170 K CB -0.707 31.765 32.500 -0.046 0.000 0.715 170 K HN 0.559 nan 8.250 nan 0.000 0.451 171 E N 0.737 120.882 120.200 -0.090 0.000 2.058 171 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 171 E C 2.069 178.591 176.600 -0.129 0.000 0.997 171 E CA 1.204 57.552 56.400 -0.087 0.000 0.801 171 E CB -0.207 29.452 29.700 -0.067 0.000 0.746 171 E HN 0.227 nan 8.360 nan 0.000 0.450 172 L N 1.318 122.417 121.223 -0.208 0.000 2.043 172 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 172 L C 1.939 178.677 176.870 -0.221 0.000 1.075 172 L CA 1.590 56.251 54.840 -0.299 0.000 0.752 172 L CB -0.442 41.269 42.059 -0.581 0.000 0.891 172 L HN 0.148 nan 8.230 nan 0.000 0.432 173 I N -0.924 119.535 120.570 -0.184 0.000 2.133 173 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 173 I C 2.569 178.642 176.117 -0.073 0.000 1.074 173 I CA 1.412 62.640 61.300 -0.120 0.000 1.342 173 I CB -0.316 37.627 38.000 -0.095 0.000 1.053 173 I HN 0.341 nan 8.210 nan 0.000 0.404 174 Q N 0.063 119.825 119.800 -0.064 0.000 2.096 174 Q HA -0.339 4.001 4.340 -0.000 0.000 0.208 174 Q C 2.238 178.214 176.000 -0.041 0.000 0.993 174 Q CA 1.925 57.703 55.803 -0.042 0.000 0.862 174 Q CB -0.262 28.452 28.738 -0.040 0.000 0.915 174 Q HN 0.346 nan 8.270 nan 0.000 0.416 175 Q N 0.097 119.862 119.800 -0.059 0.000 2.077 175 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 175 Q C 1.940 177.917 176.000 -0.040 0.000 0.989 175 Q CA 2.038 57.809 55.803 -0.053 0.000 0.853 175 Q CB -0.630 28.065 28.738 -0.072 0.000 0.907 175 Q HN 0.453 nan 8.270 nan 0.000 0.418 176 A N 0.109 122.903 122.820 -0.043 0.000 1.845 176 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 176 A C 2.186 179.776 177.584 0.010 0.000 1.195 176 A CA 1.602 53.631 52.037 -0.013 0.000 0.616 176 A CB -0.938 18.056 19.000 -0.010 0.000 0.832 176 A HN 0.435 nan 8.150 nan 0.000 0.443 177 I N -0.079 120.497 120.570 0.011 0.000 2.143 177 I HA -0.414 3.756 4.170 -0.000 0.000 0.245 177 I C 2.990 179.110 176.117 0.006 0.000 1.068 177 I CA 1.401 62.712 61.300 0.018 0.000 1.326 177 I CB -0.479 37.526 38.000 0.010 0.000 1.028 177 I HN 0.415 nan 8.210 nan 0.000 0.412 178 A N 1.522 124.339 122.820 -0.005 0.000 1.873 178 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 178 A C 2.236 179.815 177.584 -0.007 0.000 1.193 178 A CA 2.357 54.389 52.037 -0.010 0.000 0.629 178 A CB -0.650 18.339 19.000 -0.017 0.000 0.826 178 A HN 0.538 nan 8.150 nan 0.000 0.447 179 K N -1.218 119.179 120.400 -0.005 0.000 2.365 179 K HA 0.074 4.394 4.320 -0.000 0.000 0.199 179 K C 1.376 177.978 176.600 0.004 0.000 1.045 179 K CA 1.252 57.538 56.287 -0.002 0.000 0.962 179 K CB -0.165 32.334 32.500 -0.001 0.000 0.759 179 K HN 0.465 nan 8.250 nan 0.000 0.469 180 I N -0.097 120.480 120.570 0.011 0.000 2.899 180 I HA 0.092 4.262 4.170 -0.000 0.000 0.257 180 I C 1.315 177.432 176.117 0.000 0.000 1.115 180 I CA 1.042 62.350 61.300 0.012 0.000 1.451 180 I CB 0.484 38.503 38.000 0.031 0.000 1.251 180 I HN 0.396 nan 8.210 nan 0.000 0.456 181 G N 0.842 109.643 108.800 0.002 0.000 2.148 181 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 181 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 181 G C 0.056 174.954 174.900 -0.003 0.000 0.993 181 G CA -0.397 44.700 45.100 -0.004 0.000 0.661 181 G HN 0.354 nan 8.290 nan 0.000 0.518 182 E N 0.183 120.384 120.200 0.002 0.000 2.248 182 E HA 0.249 4.599 4.350 -0.000 0.000 0.267 182 E C -0.219 176.389 176.600 0.014 0.000 0.877 182 E CA -0.871 55.529 56.400 -0.001 0.000 0.759 182 E CB 1.421 31.109 29.700 -0.020 0.000 1.182 182 E HN 0.283 nan 8.360 nan 0.000 0.418 183 N N 3.561 122.269 118.700 0.014 0.000 2.458 183 N HA 0.032 4.772 4.740 -0.000 0.000 0.258 183 N C -0.787 174.752 175.510 0.049 0.000 1.219 183 N CA 0.338 53.403 53.050 0.026 0.000 0.902 183 N CB 0.523 39.022 38.487 0.020 0.000 1.076 183 N HN 0.396 nan 8.380 nan 0.000 0.455 184 I N 3.616 124.227 120.570 0.069 0.000 2.418 184 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 184 I C -0.548 175.624 176.117 0.091 0.000 1.008 184 I CA -0.836 60.538 61.300 0.123 0.000 1.104 184 I CB 1.847 39.947 38.000 0.167 0.000 1.264 184 I HN 0.223 nan 8.210 nan 0.000 0.438 185 V N 6.624 126.601 119.914 0.104 0.000 2.914 185 V HA 0.402 4.522 4.120 -0.000 0.000 0.314 185 V C -0.224 175.919 176.094 0.082 0.000 1.084 185 V CA -0.763 61.582 62.300 0.075 0.000 0.963 185 V CB 2.907 34.767 31.823 0.063 0.000 1.025 185 V HN 0.350 nan 8.190 nan 0.000 0.432 186 V N 4.078 124.033 119.914 0.068 0.000 2.288 186 V HA 0.271 4.391 4.120 -0.000 0.000 0.266 186 V C 1.180 177.331 176.094 0.095 0.000 1.048 186 V CA -0.255 62.094 62.300 0.082 0.000 0.842 186 V CB 0.687 32.560 31.823 0.084 0.000 1.064 186 V HN 0.847 nan 8.190 nan 0.000 0.472 187 R N 4.115 124.665 120.500 0.083 0.000 2.073 187 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 187 R C 0.772 177.099 176.300 0.044 0.000 1.134 187 R CA 1.647 57.783 56.100 0.060 0.000 0.952 187 R CB 0.145 30.475 30.300 0.050 0.000 0.850 187 R HN 0.831 nan 8.270 nan 0.000 0.433 188 R N -2.423 118.113 120.500 0.060 0.000 2.753 188 R HA 0.290 4.630 4.340 -0.000 0.000 0.272 188 R C -1.342 175.006 176.300 0.080 0.000 1.034 188 R CA -0.835 55.253 56.100 -0.020 0.000 0.869 188 R CB 0.524 30.776 30.300 -0.080 0.000 1.264 188 R HN 0.023 nan 8.270 nan 0.000 0.481 189 F N -1.352 118.600 119.950 0.003 0.000 2.620 189 F HA 0.900 5.427 4.527 0.000 0.000 0.320 189 F C -0.957 174.830 175.800 -0.022 0.000 1.069 189 F CA -1.516 56.481 58.000 -0.005 0.000 0.953 189 F CB 1.867 40.872 39.000 0.007 0.000 1.322 189 F HN 0.669 nan 8.300 nan 0.000 0.479 190 C N 2.180 121.605 119.300 0.208 0.000 2.535 190 C HA 0.803 5.263 4.460 -0.000 0.000 0.319 190 C C -1.040 173.979 174.990 0.048 0.000 1.171 190 C CA -0.431 58.612 59.018 0.042 0.000 1.394 190 C CB 1.347 29.006 27.740 -0.134 0.000 1.990 190 C HN 1.068 nan 8.230 nan 0.000 0.466 191 R N 4.771 125.330 120.500 0.099 0.000 2.515 191 R HA 0.659 4.999 4.340 -0.000 0.000 0.291 191 R C -2.072 174.450 176.300 0.371 0.000 1.046 191 R CA -0.386 55.800 56.100 0.143 0.000 0.914 191 R CB 0.879 31.284 30.300 0.175 0.000 1.191 191 R HN 0.567 nan 8.270 nan 0.000 0.435 192 F N 2.341 122.317 119.950 0.043 0.000 2.467 192 F HA 0.389 4.916 4.527 -0.000 0.000 0.336 192 F C 0.010 175.818 175.800 0.013 0.000 1.123 192 F CA -1.209 56.805 58.000 0.023 0.000 0.964 192 F CB 2.023 41.034 39.000 0.018 0.000 1.136 192 F HN 0.543 nan 8.300 nan 0.000 0.447 193 E N 3.501 123.803 120.200 0.170 0.000 2.165 193 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 193 E C -1.185 175.439 176.600 0.040 0.000 0.889 193 E CA -1.068 55.381 56.400 0.083 0.000 0.756 193 E CB 1.712 31.441 29.700 0.048 0.000 1.131 193 E HN 0.508 nan 8.360 nan 0.000 0.411 194 L N 4.844 126.089 121.223 0.036 0.000 2.640 194 L HA 0.128 4.468 4.340 -0.000 0.000 0.280 194 L C 1.030 177.894 176.870 -0.011 0.000 1.229 194 L CA 2.133 56.978 54.840 0.008 0.000 0.919 194 L CB -0.068 41.998 42.059 0.012 0.000 1.168 194 L HN 0.849 nan 8.230 nan 0.000 0.496 195 G N 3.556 112.337 108.800 -0.032 0.000 2.338 195 G HA2 0.172 4.132 3.960 -0.000 0.000 0.296 195 G HA3 0.172 4.132 3.960 -0.000 0.000 0.296 195 G C 0.180 175.061 174.900 -0.030 0.000 1.040 195 G CA 0.590 45.669 45.100 -0.034 0.000 1.004 195 G HN 1.662 nan 8.290 nan 0.000 0.509 196 A N 0.000 122.795 122.820 -0.041 0.000 2.254 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 196 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 196 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486