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 2np5_1_D DATA FIRST_RESID 10 DATA SEQUENCE SPERLAAALF DVAAESGLXX XXXXXXXXXX XXXXXXXXXX XXXKDEXFAF DATA SEQUENCE ALRTLVDKLL ARLSEVERGG DPARALFAAX SQLLPLDEAR SREAHVXAAF DATA SEQUENCE AVRAATSPSL AEIRRKTLFT IRTGLSAVLI GIGTPEAETR AALLLATVDG DATA SEQUENCE LALDAIGSPA LYPPEYLEHA LDIQIGXILQ GAD 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.642 174.600 0.069 0.000 1.055 10 S CA 0.000 58.222 58.200 0.036 0.000 1.107 10 S CB 0.000 63.210 63.200 0.016 0.000 0.593 11 P HA 0.091 nan 4.420 nan 0.000 0.218 11 P C 0.209 177.698 177.300 0.315 0.000 1.146 11 P CA 2.089 65.370 63.100 0.302 0.000 0.820 11 P CB -0.139 31.770 31.700 0.349 0.000 0.778 12 E N -0.941 119.352 120.200 0.155 0.000 2.187 12 E HA 0.639 4.994 4.350 0.008 0.000 0.268 12 E C 0.394 177.037 176.600 0.072 0.000 0.896 12 E CA -0.582 55.881 56.400 0.106 0.000 0.766 12 E CB 0.249 29.987 29.700 0.063 0.000 1.142 12 E HN 0.091 nan 8.360 nan 0.000 0.408 13 R N 1.979 122.516 120.500 0.061 0.000 2.721 13 R HA 0.483 4.828 4.340 0.008 0.000 0.296 13 R C 1.433 177.783 176.300 0.084 0.000 1.174 13 R CA 0.376 56.517 56.100 0.069 0.000 1.129 13 R CB -1.121 29.208 30.300 0.048 0.000 1.316 13 R HN 0.733 nan 8.270 nan 0.000 0.571 14 L N -0.491 120.800 121.223 0.113 0.000 2.056 14 L HA -0.033 4.312 4.340 0.008 0.000 0.207 14 L C 2.866 179.859 176.870 0.206 0.000 1.078 14 L CA 1.864 56.775 54.840 0.118 0.000 0.749 14 L CB -0.211 41.896 42.059 0.081 0.000 0.901 14 L HN 0.469 nan 8.230 nan 0.000 0.433 15 A N -0.171 122.838 122.820 0.314 0.000 1.865 15 A HA -0.230 4.095 4.320 0.008 0.000 0.217 15 A C 2.425 180.119 177.584 0.182 0.000 1.191 15 A CA 1.878 54.021 52.037 0.177 0.000 0.623 15 A CB -1.114 17.877 19.000 -0.015 0.000 0.826 15 A HN 0.549 nan 8.150 nan 0.000 0.444 16 A N -0.397 122.529 122.820 0.177 0.000 1.972 16 A HA 0.163 4.488 4.320 0.008 0.000 0.219 16 A C 2.446 180.113 177.584 0.138 0.000 1.169 16 A CA 2.060 54.207 52.037 0.184 0.000 0.635 16 A CB -0.879 18.180 19.000 0.098 0.000 0.810 16 A HN 1.071 nan 8.150 nan 0.000 0.446 17 A N -0.535 122.329 122.820 0.074 0.000 1.930 17 A HA 0.041 4.366 4.320 0.008 0.000 0.217 17 A C 2.067 179.634 177.584 -0.028 0.000 1.175 17 A CA 1.597 53.649 52.037 0.025 0.000 0.627 17 A CB -0.536 18.468 19.000 0.007 0.000 0.815 17 A HN 0.585 nan 8.150 nan 0.000 0.443 18 L N -0.895 120.267 121.223 -0.101 0.000 1.970 18 L HA -0.101 4.244 4.340 0.008 0.000 0.212 18 L C 2.182 178.885 176.870 -0.279 0.000 1.071 18 L CA 1.997 56.658 54.840 -0.299 0.000 0.751 18 L CB -1.394 40.346 42.059 -0.531 0.000 0.889 18 L HN 0.371 nan 8.230 nan 0.000 0.432 19 F N 0.795 120.694 119.950 -0.084 0.000 2.161 19 F HA -0.172 4.359 4.527 0.007 0.000 0.300 19 F C 2.700 178.485 175.800 -0.024 0.000 1.089 19 F CA 1.808 59.780 58.000 -0.047 0.000 1.282 19 F CB -1.609 37.369 39.000 -0.037 0.000 1.010 19 F HN 0.349 nan 8.300 nan 0.000 0.485 20 D N -0.246 120.243 120.400 0.148 0.000 2.097 20 D HA -0.102 4.543 4.640 0.008 0.000 0.195 20 D C 2.307 178.634 176.300 0.045 0.000 0.989 20 D CA 1.706 55.759 54.000 0.087 0.000 0.827 20 D CB -1.010 39.829 40.800 0.065 0.000 0.966 20 D HN 0.099 nan 8.370 nan 0.000 0.456 21 V N 0.959 120.879 119.914 0.010 0.000 2.261 21 V HA -0.030 4.095 4.120 0.008 0.000 0.246 21 V C 3.274 179.368 176.094 0.000 0.000 1.047 21 V CA 1.968 64.264 62.300 -0.006 0.000 1.015 21 V CB -0.750 31.052 31.823 -0.035 0.000 0.642 21 V HN 0.636 nan 8.190 nan 0.000 0.446 22 A N -0.219 122.595 122.820 -0.011 0.000 1.972 22 A HA -0.111 4.214 4.320 0.008 0.000 0.219 22 A C 2.394 179.982 177.584 0.008 0.000 1.169 22 A CA 2.047 54.105 52.037 0.035 0.000 0.635 22 A CB -0.711 18.335 19.000 0.077 0.000 0.810 22 A HN 0.582 nan 8.150 nan 0.000 0.446 23 A N -0.559 122.273 122.820 0.019 0.000 1.902 23 A HA -0.179 4.145 4.320 0.008 0.000 0.217 23 A C 2.074 179.644 177.584 -0.024 0.000 1.181 23 A CA 1.767 53.791 52.037 -0.022 0.000 0.623 23 A CB -0.440 18.604 19.000 0.073 0.000 0.818 23 A HN 0.642 nan 8.150 nan 0.000 0.443 24 E N -0.217 119.993 120.200 0.017 0.000 2.076 24 E HA -0.090 4.265 4.350 0.008 0.000 0.190 24 E C 1.626 178.239 176.600 0.022 0.000 0.979 24 E CA 1.233 57.651 56.400 0.030 0.000 0.807 24 E CB 0.053 29.772 29.700 0.033 0.000 0.761 24 E HN 0.689 nan 8.360 nan 0.000 0.454 25 S N -0.743 114.965 115.700 0.013 0.000 2.578 25 S HA 0.402 4.876 4.470 0.008 0.000 0.231 25 S C 0.558 175.168 174.600 0.016 0.000 0.994 25 S CA 0.035 58.246 58.200 0.018 0.000 0.956 25 S CB 0.969 64.181 63.200 0.019 0.000 0.870 25 S HN 0.423 nan 8.310 nan 0.000 0.494 26 G N 1.602 110.400 108.800 -0.002 0.000 2.787 26 G HA2 -0.048 3.917 3.960 0.008 0.000 0.685 26 G HA3 -0.048 3.917 3.960 0.008 0.000 0.685 26 G C -0.561 174.368 174.900 0.049 0.000 1.437 26 G CA -0.621 44.477 45.100 -0.003 0.000 0.872 26 G HN 0.337 nan 8.290 nan 0.000 0.566 54 D N 0.096 120.611 120.400 0.192 0.000 2.144 54 D HA -0.107 4.537 4.640 0.008 0.000 0.199 54 D C 0.713 177.131 176.300 0.196 0.000 0.984 54 D CA 1.613 55.737 54.000 0.207 0.000 0.834 54 D CB -0.396 40.480 40.800 0.126 0.000 0.955 54 D HN 0.615 nan 8.370 nan 0.000 0.465 58 A N 0.634 123.553 122.820 0.164 0.000 1.892 58 A HA -0.244 4.081 4.320 0.008 0.000 0.218 58 A C 1.944 179.575 177.584 0.079 0.000 1.188 58 A CA 2.300 54.399 52.037 0.104 0.000 0.631 58 A CB -1.217 17.862 19.000 0.131 0.000 0.822 58 A HN 0.450 nan 8.150 nan 0.000 0.447 59 F N 0.932 120.861 119.950 -0.035 0.000 2.102 59 F HA -0.008 4.523 4.527 0.007 0.000 0.298 59 F C 2.482 178.244 175.800 -0.064 0.000 1.105 59 F CA 1.222 59.192 58.000 -0.049 0.000 1.239 59 F CB -0.621 38.339 39.000 -0.067 0.000 0.991 59 F HN 0.254 nan 8.300 nan 0.000 0.474 60 A N 1.302 123.957 122.820 -0.275 0.000 1.865 60 A HA -0.160 4.164 4.320 0.008 0.000 0.217 60 A C 2.361 179.846 177.584 -0.165 0.000 1.191 60 A CA 1.992 53.789 52.037 -0.400 0.000 0.623 60 A CB -1.320 17.280 19.000 -0.667 0.000 0.826 60 A HN 0.511 nan 8.150 nan 0.000 0.444 61 L N -1.213 119.937 121.223 -0.122 0.000 2.083 61 L HA -0.192 4.152 4.340 0.008 0.000 0.209 61 L C 2.789 179.619 176.870 -0.067 0.000 1.083 61 L CA 1.876 56.686 54.840 -0.051 0.000 0.752 61 L CB -0.584 41.394 42.059 -0.136 0.000 0.899 61 L HN 0.491 nan 8.230 nan 0.000 0.433 62 R N 0.256 120.690 120.500 -0.110 0.000 2.081 62 R HA -0.140 4.205 4.340 0.008 0.000 0.235 62 R C 2.169 178.383 176.300 -0.144 0.000 1.131 62 R CA 2.106 58.146 56.100 -0.099 0.000 0.960 62 R CB -0.627 29.630 30.300 -0.073 0.000 0.856 62 R HN 0.163 nan 8.270 nan 0.000 0.436 63 T N 1.285 115.678 114.554 -0.268 0.000 2.746 63 T HA -0.118 4.236 4.350 0.008 0.000 0.267 63 T C 1.548 176.174 174.700 -0.123 0.000 1.039 63 T CA 1.279 63.233 62.100 -0.243 0.000 1.142 63 T CB -0.296 68.335 68.868 -0.396 0.000 0.866 63 T HN 0.160 nan 8.240 nan 0.000 0.444 64 L N 1.337 122.512 121.223 -0.080 0.000 2.017 64 L HA -0.042 4.303 4.340 0.008 0.000 0.208 64 L C 2.450 179.278 176.870 -0.071 0.000 1.073 64 L CA 1.541 56.334 54.840 -0.078 0.000 0.745 64 L CB -0.785 41.244 42.059 -0.051 0.000 0.894 64 L HN 0.069 nan 8.230 nan 0.000 0.432 65 V N -0.031 119.850 119.914 -0.055 0.000 2.295 65 V HA -0.298 3.827 4.120 0.008 0.000 0.246 65 V C 2.264 178.332 176.094 -0.043 0.000 1.049 65 V CA 1.998 64.273 62.300 -0.041 0.000 1.024 65 V CB -0.836 30.973 31.823 -0.023 0.000 0.648 65 V HN 0.463 nan 8.190 nan 0.000 0.447 66 D N -0.072 120.299 120.400 -0.049 0.000 2.144 66 D HA -0.145 4.500 4.640 0.008 0.000 0.199 66 D C 2.231 178.506 176.300 -0.041 0.000 0.984 66 D CA 1.141 55.117 54.000 -0.040 0.000 0.834 66 D CB -0.208 40.567 40.800 -0.042 0.000 0.955 66 D HN 0.445 nan 8.370 nan 0.000 0.465 67 K N -0.014 120.354 120.400 -0.053 0.000 2.026 67 K HA -0.103 4.222 4.320 0.008 0.000 0.208 67 K C 2.088 178.660 176.600 -0.047 0.000 1.048 67 K CA 0.487 56.744 56.287 -0.051 0.000 0.929 67 K CB -0.167 32.293 32.500 -0.066 0.000 0.713 67 K HN 0.009 nan 8.250 nan 0.000 0.439 68 L N 1.190 122.381 121.223 -0.054 0.000 2.042 68 L HA -0.175 4.170 4.340 0.008 0.000 0.210 68 L C 2.089 178.936 176.870 -0.039 0.000 1.076 68 L CA 1.559 56.369 54.840 -0.051 0.000 0.749 68 L CB -0.430 41.595 42.059 -0.057 0.000 0.893 68 L HN 0.173 nan 8.230 nan 0.000 0.432 69 L N -1.552 119.650 121.223 -0.034 0.000 2.141 69 L HA -0.189 4.156 4.340 0.008 0.000 0.209 69 L C 2.621 179.478 176.870 -0.021 0.000 1.094 69 L CA 1.003 55.827 54.840 -0.027 0.000 0.763 69 L CB -0.851 41.194 42.059 -0.023 0.000 0.908 69 L HN 0.293 nan 8.230 nan 0.000 0.437 70 A N 0.571 123.378 122.820 -0.021 0.000 1.908 70 A HA -0.219 4.106 4.320 0.008 0.000 0.218 70 A C 2.389 179.966 177.584 -0.013 0.000 1.181 70 A CA 1.588 53.616 52.037 -0.015 0.000 0.627 70 A CB -0.418 18.572 19.000 -0.016 0.000 0.818 70 A HN 0.364 nan 8.150 nan 0.000 0.445 71 R N -0.481 120.009 120.500 -0.016 0.000 2.066 71 R HA 0.045 4.390 4.340 0.008 0.000 0.232 71 R C 2.017 178.313 176.300 -0.007 0.000 1.131 71 R CA 1.337 57.431 56.100 -0.009 0.000 0.955 71 R CB -0.550 29.744 30.300 -0.011 0.000 0.851 71 R HN 0.473 nan 8.270 nan 0.000 0.432 72 L N 1.200 122.414 121.223 -0.014 0.000 2.131 72 L HA -0.156 4.189 4.340 0.008 0.000 0.210 72 L C 2.640 179.503 176.870 -0.011 0.000 1.092 72 L CA 1.380 56.211 54.840 -0.014 0.000 0.759 72 L CB -0.619 41.426 42.059 -0.023 0.000 0.903 72 L HN 0.320 nan 8.230 nan 0.000 0.435 73 S N -0.696 114.997 115.700 -0.011 0.000 2.442 73 S HA -0.155 4.319 4.470 0.008 0.000 0.236 73 S C 1.668 176.265 174.600 -0.005 0.000 1.007 73 S CA 0.743 58.938 58.200 -0.008 0.000 0.965 73 S CB -0.247 62.948 63.200 -0.008 0.000 0.773 73 S HN 0.407 nan 8.310 nan 0.000 0.504 74 E N 1.294 121.492 120.200 -0.003 0.000 2.209 74 E HA -0.059 4.296 4.350 0.008 0.000 0.196 74 E C 2.191 178.790 176.600 -0.001 0.000 0.993 74 E CA 0.951 57.351 56.400 -0.001 0.000 0.819 74 E CB -0.683 29.019 29.700 0.003 0.000 0.745 74 E HN 0.529 nan 8.360 nan 0.000 0.477 75 V N 1.891 121.803 119.914 -0.002 0.000 2.332 75 V HA -0.257 3.868 4.120 0.008 0.000 0.248 75 V C 2.213 178.305 176.094 -0.004 0.000 1.055 75 V CA 1.760 64.058 62.300 -0.003 0.000 1.038 75 V CB -0.513 31.307 31.823 -0.005 0.000 0.651 75 V HN 0.264 nan 8.190 nan 0.000 0.450 76 E N 0.619 120.816 120.200 -0.004 0.000 2.147 76 E HA -0.275 4.080 4.350 0.008 0.000 0.199 76 E C 2.036 178.634 176.600 -0.003 0.000 1.005 76 E CA 1.708 58.105 56.400 -0.004 0.000 0.810 76 E CB -0.215 29.483 29.700 -0.004 0.000 0.736 76 E HN 0.728 nan 8.360 nan 0.000 0.460 77 R N -0.659 119.840 120.500 -0.002 0.000 2.426 77 R HA 0.239 4.584 4.340 0.008 0.000 0.263 77 R C 0.924 177.223 176.300 -0.002 0.000 0.961 77 R CA 0.583 56.682 56.100 -0.002 0.000 1.086 77 R CB 0.386 30.685 30.300 -0.001 0.000 1.186 77 R HN 0.122 nan 8.270 nan 0.000 0.537 78 G N -0.289 108.510 108.800 -0.002 0.000 2.163 78 G HA2 -0.216 3.749 3.960 0.008 0.000 0.213 78 G HA3 -0.216 3.749 3.960 0.008 0.000 0.213 78 G C 0.341 175.240 174.900 -0.003 0.000 0.991 78 G CA -0.467 44.632 45.100 -0.003 0.000 0.653 78 G HN 0.643 nan 8.290 nan 0.000 0.518 79 G N -0.237 108.562 108.800 -0.002 0.000 2.569 79 G HA2 0.449 4.413 3.960 0.008 0.000 0.249 79 G HA3 0.449 4.413 3.960 0.008 0.000 0.249 79 G C -0.204 174.695 174.900 -0.001 0.000 1.216 79 G CA 0.475 45.574 45.100 -0.001 0.000 0.845 79 G HN 0.430 nan 8.290 nan 0.000 0.568 80 D N 0.978 121.378 120.400 -0.001 0.000 2.348 80 D HA 0.278 4.923 4.640 0.008 0.000 0.253 80 D C -1.234 175.069 176.300 0.004 0.000 1.161 80 D CA -1.422 52.577 54.000 -0.001 0.000 0.876 80 D CB 1.615 42.412 40.800 -0.006 0.000 1.160 80 D HN -0.016 nan 8.370 nan 0.000 0.459 81 P HA -0.162 nan 4.420 nan 0.000 0.215 81 P C 0.877 178.187 177.300 0.016 0.000 1.157 81 P CA 1.528 64.632 63.100 0.006 0.000 0.868 81 P CB 0.091 31.791 31.700 0.000 0.000 0.788 82 A N -0.143 122.686 122.820 0.015 0.000 1.902 82 A HA -0.218 4.107 4.320 0.008 0.000 0.217 82 A C 2.248 179.866 177.584 0.058 0.000 1.181 82 A CA 1.502 53.556 52.037 0.029 0.000 0.623 82 A CB -0.939 18.066 19.000 0.009 0.000 0.818 82 A HN 0.007 nan 8.150 nan 0.000 0.443 83 R N -0.397 120.123 120.500 0.034 0.000 2.092 83 R HA -0.035 4.310 4.340 0.008 0.000 0.231 83 R C 2.415 178.770 176.300 0.092 0.000 1.119 83 R CA 1.353 57.480 56.100 0.046 0.000 0.970 83 R CB -1.077 29.226 30.300 0.004 0.000 0.864 83 R HN 0.533 nan 8.270 nan 0.000 0.440 84 A N 1.403 124.257 122.820 0.056 0.000 1.873 84 A HA -0.082 4.243 4.320 0.008 0.000 0.215 84 A C 2.400 180.014 177.584 0.050 0.000 1.186 84 A CA 0.987 53.051 52.037 0.045 0.000 0.616 84 A CB -0.559 18.452 19.000 0.020 0.000 0.823 84 A HN 0.161 nan 8.150 nan 0.000 0.442 85 L N -2.129 119.124 121.223 0.051 0.000 2.046 85 L HA -0.170 4.175 4.340 0.008 0.000 0.208 85 L C 2.499 179.392 176.870 0.039 0.000 1.077 85 L CA 1.754 56.612 54.840 0.030 0.000 0.747 85 L CB -0.563 41.512 42.059 0.027 0.000 0.896 85 L HN 0.521 nan 8.230 nan 0.000 0.432 86 F N 0.695 120.627 119.950 -0.031 0.000 2.075 86 F HA -0.231 4.300 4.527 0.008 0.000 0.297 86 F C 2.507 178.290 175.800 -0.028 0.000 1.113 86 F CA 1.417 59.399 58.000 -0.030 0.000 1.218 86 F CB -0.205 38.779 39.000 -0.028 0.000 0.984 86 F HN -0.007 nan 8.300 nan 0.000 0.472 87 A N 0.765 123.737 122.820 0.253 0.000 1.908 87 A HA 0.047 4.372 4.320 0.008 0.000 0.218 87 A C 1.732 179.307 177.584 -0.015 0.000 1.181 87 A CA 1.196 53.319 52.037 0.143 0.000 0.627 87 A CB -1.571 17.499 19.000 0.116 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.445 91 Q N 1.635 121.334 119.800 -0.169 0.000 2.291 91 Q HA 0.303 4.648 4.340 0.008 0.000 0.205 91 Q C 1.735 177.654 176.000 -0.135 0.000 0.970 91 Q CA 1.077 56.802 55.803 -0.130 0.000 0.876 91 Q CB -0.532 28.136 28.738 -0.116 0.000 0.935 91 Q HN 0.702 nan 8.270 nan 0.000 0.455 92 L N -0.173 120.969 121.223 -0.135 0.000 2.591 92 L HA 0.155 4.500 4.340 0.008 0.000 0.228 92 L C 0.490 177.301 176.870 -0.099 0.000 1.133 92 L CA -0.021 54.751 54.840 -0.114 0.000 0.880 92 L CB 0.110 42.110 42.059 -0.099 0.000 1.033 92 L HN 0.022 nan 8.230 nan 0.000 0.450 93 L N 1.106 122.265 121.223 -0.107 0.000 2.334 93 L HA 0.370 4.715 4.340 0.008 0.000 0.275 93 L C -2.081 174.757 176.870 -0.054 0.000 1.036 93 L CA -1.820 52.972 54.840 -0.080 0.000 0.807 93 L CB 1.493 43.498 42.059 -0.091 0.000 1.231 93 L HN -0.228 nan 8.230 nan 0.000 0.438 94 P HA 0.148 nan 4.420 nan 0.000 0.238 94 P C 0.307 177.614 177.300 0.011 0.000 1.794 94 P CA 0.045 63.139 63.100 -0.010 0.000 1.088 94 P CB 0.170 31.868 31.700 -0.003 0.000 1.923 95 L N 0.824 122.049 121.223 0.004 0.000 2.554 95 L HA 0.158 4.503 4.340 0.008 0.000 0.225 95 L C 0.636 177.522 176.870 0.026 0.000 1.104 95 L CA 0.519 55.374 54.840 0.025 0.000 0.866 95 L CB -0.064 42.009 42.059 0.023 0.000 1.047 95 L HN 0.286 nan 8.230 nan 0.000 0.468 96 D N -3.593 116.814 120.400 0.013 0.000 2.677 96 D HA 0.062 4.707 4.640 0.008 0.000 0.298 96 D C 0.536 176.843 176.300 0.010 0.000 1.250 96 D CA -0.583 53.426 54.000 0.014 0.000 0.888 96 D CB 0.878 41.685 40.800 0.011 0.000 1.397 96 D HN -0.244 nan 8.370 nan 0.000 0.461 97 E N 0.462 120.671 120.200 0.014 0.000 2.070 97 E HA -0.183 4.172 4.350 0.008 0.000 0.197 97 E C 1.880 178.488 176.600 0.014 0.000 1.004 97 E CA 2.595 59.007 56.400 0.019 0.000 0.805 97 E CB -0.754 28.959 29.700 0.022 0.000 0.744 97 E HN 0.522 nan 8.360 nan 0.000 0.451 98 A N 0.498 123.319 122.820 0.001 0.000 1.902 98 A HA -0.137 4.188 4.320 0.008 0.000 0.217 98 A C 2.301 179.858 177.584 -0.045 0.000 1.181 98 A CA 1.698 53.727 52.037 -0.014 0.000 0.623 98 A CB -0.462 18.524 19.000 -0.023 0.000 0.818 98 A HN 0.228 nan 8.150 nan 0.000 0.443 99 R N -0.876 119.594 120.500 -0.050 0.000 2.148 99 R HA -0.031 4.314 4.340 0.008 0.000 0.223 99 R C 2.515 178.790 176.300 -0.042 0.000 1.088 99 R CA 1.054 57.110 56.100 -0.075 0.000 0.985 99 R CB -0.247 30.012 30.300 -0.067 0.000 0.880 99 R HN 0.545 nan 8.270 nan 0.000 0.451 100 S N 1.101 116.797 115.700 -0.007 0.000 2.368 100 S HA -0.154 4.321 4.470 0.008 0.000 0.224 100 S C 2.026 176.663 174.600 0.063 0.000 1.029 100 S CA 1.322 59.535 58.200 0.021 0.000 0.988 100 S CB 0.005 63.222 63.200 0.028 0.000 0.838 100 S HN 0.402 nan 8.310 nan 0.000 0.462 101 R N 0.522 121.064 120.500 0.070 0.000 2.119 101 R HA 0.105 4.450 4.340 0.008 0.000 0.222 101 R C 1.886 178.257 176.300 0.118 0.000 1.088 101 R CA 1.353 57.529 56.100 0.127 0.000 0.984 101 R CB -0.577 29.794 30.300 0.119 0.000 0.884 101 R HN 0.413 nan 8.270 nan 0.000 0.447 102 E N 1.387 121.583 120.200 -0.007 0.000 2.085 102 E HA -0.171 4.184 4.350 0.008 0.000 0.194 102 E C 2.157 178.751 176.600 -0.009 0.000 0.994 102 E CA 1.600 57.910 56.400 -0.151 0.000 0.801 102 E CB -0.127 29.288 29.700 -0.475 0.000 0.743 102 E HN 0.528 nan 8.360 nan 0.000 0.453 103 A N 0.525 123.348 122.820 0.005 0.000 1.902 103 A HA -0.242 4.083 4.320 0.008 0.000 0.217 103 A C 1.922 179.589 177.584 0.138 0.000 1.181 103 A CA 1.769 53.828 52.037 0.038 0.000 0.623 103 A CB -0.839 18.164 19.000 0.004 0.000 0.818 103 A HN 0.411 nan 8.150 nan 0.000 0.443 104 H N -0.714 118.384 119.070 0.047 0.000 2.319 104 H HA -0.059 4.502 4.556 0.008 0.000 0.299 104 H C 0.786 176.185 175.328 0.118 0.000 1.092 104 H CA 0.972 57.062 56.048 0.070 0.000 1.302 104 H CB -0.053 29.750 29.762 0.068 0.000 1.373 104 H HN 0.275 nan 8.280 nan 0.000 0.497 108 A N -0.506 122.417 122.820 0.172 0.000 1.940 108 A HA 0.042 4.367 4.320 0.008 0.000 0.219 108 A C 1.885 179.518 177.584 0.081 0.000 1.176 108 A CA 1.977 54.084 52.037 0.117 0.000 0.631 108 A CB -0.766 18.290 19.000 0.092 0.000 0.814 108 A HN 1.081 nan 8.150 nan 0.000 0.446 109 F N 0.753 120.691 119.950 -0.020 0.000 2.134 109 F HA -0.040 4.491 4.527 0.007 0.000 0.299 109 F C 2.557 178.326 175.800 -0.052 0.000 1.097 109 F CA 1.135 59.084 58.000 -0.085 0.000 1.264 109 F CB -0.379 38.592 39.000 -0.049 0.000 1.001 109 F HN 0.252 nan 8.300 nan 0.000 0.479 110 A N -0.336 122.561 122.820 0.128 0.000 1.902 110 A HA -0.138 4.187 4.320 0.008 0.000 0.217 110 A C 2.299 179.852 177.584 -0.052 0.000 1.181 110 A CA 2.002 54.065 52.037 0.042 0.000 0.623 110 A CB -1.356 17.695 19.000 0.084 0.000 0.818 110 A HN 0.255 nan 8.150 nan 0.000 0.443 111 V N -0.122 119.770 119.914 -0.035 0.000 2.261 111 V HA -0.252 3.873 4.120 0.008 0.000 0.246 111 V C 2.637 178.662 176.094 -0.115 0.000 1.047 111 V CA 2.373 64.640 62.300 -0.054 0.000 1.015 111 V CB -0.821 30.992 31.823 -0.018 0.000 0.642 111 V HN 0.617 nan 8.190 nan 0.000 0.446 112 R N 0.871 121.266 120.500 -0.174 0.000 2.117 112 R HA -0.169 4.176 4.340 0.008 0.000 0.243 112 R C 2.147 178.266 176.300 -0.302 0.000 1.143 112 R CA 1.802 57.753 56.100 -0.249 0.000 0.968 112 R CB -0.933 29.165 30.300 -0.337 0.000 0.863 112 R HN 0.497 nan 8.270 nan 0.000 0.444 113 A N -0.018 122.575 122.820 -0.379 0.000 2.024 113 A HA -0.104 4.220 4.320 0.008 0.000 0.220 113 A C 2.298 179.779 177.584 -0.172 0.000 1.164 113 A CA 1.689 53.537 52.037 -0.315 0.000 0.643 113 A CB -0.902 17.928 19.000 -0.283 0.000 0.806 113 A HN 0.488 nan 8.150 nan 0.000 0.451 114 A N -0.528 122.213 122.820 -0.131 0.000 2.019 114 A HA -0.058 4.267 4.320 0.008 0.000 0.219 114 A C 2.156 179.691 177.584 -0.081 0.000 1.164 114 A CA 2.248 54.234 52.037 -0.085 0.000 0.644 114 A CB -0.798 18.164 19.000 -0.064 0.000 0.805 114 A HN 0.820 nan 8.150 nan 0.000 0.449 115 T N -4.534 109.960 114.554 -0.100 0.000 3.044 115 T HA 0.351 4.705 4.350 0.008 0.000 0.260 115 T C 0.422 175.065 174.700 -0.095 0.000 1.019 115 T CA 0.554 62.603 62.100 -0.084 0.000 0.921 115 T CB 0.087 68.910 68.868 -0.074 0.000 1.053 115 T HN 0.344 nan 8.240 nan 0.000 0.533 116 S N 1.861 117.485 115.700 -0.126 0.000 2.745 116 S HA 0.488 4.963 4.470 0.008 0.000 0.283 116 S C -2.363 172.166 174.600 -0.118 0.000 1.170 116 S CA -1.331 56.793 58.200 -0.127 0.000 1.119 116 S CB 1.606 64.704 63.200 -0.170 0.000 1.035 116 S HN -0.112 nan 8.310 nan 0.000 0.483 117 P HA -0.150 nan 4.420 nan 0.000 0.216 117 P C 1.661 178.933 177.300 -0.047 0.000 1.150 117 P CA 1.487 64.553 63.100 -0.056 0.000 0.843 117 P CB 0.038 31.715 31.700 -0.039 0.000 0.787 118 S N -1.406 114.267 115.700 -0.044 0.000 2.387 118 S HA -0.091 4.384 4.470 0.008 0.000 0.226 118 S C 1.837 176.433 174.600 -0.007 0.000 1.026 118 S CA 0.965 59.156 58.200 -0.014 0.000 0.972 118 S CB -1.470 61.728 63.200 -0.003 0.000 0.814 118 S HN -0.035 nan 8.310 nan 0.000 0.477 119 L N 2.125 123.294 121.223 -0.089 0.000 2.056 119 L HA 0.195 4.540 4.340 0.008 0.000 0.207 119 L C 3.022 179.806 176.870 -0.142 0.000 1.078 119 L CA 1.458 56.184 54.840 -0.189 0.000 0.749 119 L CB -1.152 40.544 42.059 -0.605 0.000 0.901 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 A N -0.458 122.279 122.820 -0.137 0.000 1.908 120 A HA -0.286 4.039 4.320 0.008 0.000 0.218 120 A C 2.294 179.885 177.584 0.012 0.000 1.181 120 A CA 1.973 53.971 52.037 -0.065 0.000 0.627 120 A CB -0.606 18.353 19.000 -0.068 0.000 0.818 120 A HN 0.431 nan 8.150 nan 0.000 0.445 121 E N 0.329 120.539 120.200 0.016 0.000 2.058 121 E HA -0.164 4.190 4.350 0.008 0.000 0.194 121 E C 1.677 178.327 176.600 0.083 0.000 0.997 121 E CA 1.667 58.088 56.400 0.036 0.000 0.801 121 E CB -0.465 29.249 29.700 0.024 0.000 0.746 121 E HN 0.632 nan 8.360 nan 0.000 0.450 122 I N 0.024 120.675 120.570 0.135 0.000 2.179 122 I HA -0.271 3.904 4.170 0.008 0.000 0.242 122 I C 2.807 179.058 176.117 0.223 0.000 1.088 122 I CA 1.462 62.879 61.300 0.193 0.000 1.357 122 I CB -0.289 37.891 38.000 0.300 0.000 1.051 122 I HN 0.116 nan 8.210 nan 0.000 0.409 123 R N 0.779 121.467 120.500 0.313 0.000 2.073 123 R HA -0.201 4.144 4.340 0.008 0.000 0.234 123 R C 2.544 178.941 176.300 0.163 0.000 1.134 123 R CA 1.522 57.795 56.100 0.289 0.000 0.952 123 R CB -0.225 30.256 30.300 0.301 0.000 0.850 123 R HN 0.199 nan 8.270 nan 0.000 0.433 124 R N 0.382 120.953 120.500 0.117 0.000 2.083 124 R HA -0.162 4.182 4.340 0.008 0.000 0.237 124 R C 1.735 178.109 176.300 0.123 0.000 1.137 124 R CA 1.667 57.822 56.100 0.093 0.000 0.951 124 R CB -0.004 30.319 30.300 0.037 0.000 0.851 124 R HN 0.028 nan 8.270 nan 0.000 0.434 125 K N -0.134 120.331 120.400 0.107 0.000 2.057 125 K HA -0.068 4.256 4.320 0.008 0.000 0.207 125 K C 2.101 178.786 176.600 0.142 0.000 1.049 125 K CA 1.885 58.245 56.287 0.121 0.000 0.931 125 K CB -0.721 31.832 32.500 0.088 0.000 0.714 125 K HN 0.259 nan 8.250 nan 0.000 0.440 126 T N 2.608 117.231 114.554 0.115 0.000 2.622 126 T HA -0.115 4.239 4.350 0.008 0.000 0.266 126 T C 2.072 176.825 174.700 0.089 0.000 1.047 126 T CA 1.285 63.436 62.100 0.085 0.000 1.159 126 T CB -0.352 68.560 68.868 0.073 0.000 0.863 126 T HN 0.090 nan 8.240 nan 0.000 0.422 127 L N -0.444 120.846 121.223 0.112 0.000 2.012 127 L HA -0.107 4.238 4.340 0.008 0.000 0.210 127 L C 2.363 179.302 176.870 0.115 0.000 1.073 127 L CA 1.590 56.491 54.840 0.102 0.000 0.748 127 L CB -0.557 41.573 42.059 0.119 0.000 0.891 127 L HN 0.194 nan 8.230 nan 0.000 0.431 128 F N 0.554 120.515 119.950 0.017 0.000 2.186 128 F HA -0.197 4.332 4.527 0.003 0.000 0.299 128 F C 2.535 178.339 175.800 0.008 0.000 1.090 128 F CA 1.780 59.787 58.000 0.012 0.000 1.307 128 F CB -0.303 38.706 39.000 0.014 0.000 1.019 128 F HN -0.036 nan 8.300 nan 0.000 0.489 129 T N 0.995 115.617 114.554 0.113 0.000 2.777 129 T HA -0.157 4.198 4.350 0.008 0.000 0.266 129 T C 2.164 176.834 174.700 -0.050 0.000 1.040 129 T CA 1.806 63.922 62.100 0.025 0.000 1.141 129 T CB -0.414 68.490 68.868 0.059 0.000 0.868 129 T HN 0.219 nan 8.240 nan 0.000 0.444 130 I N 0.666 121.214 120.570 -0.037 0.000 2.226 130 I HA -0.180 3.994 4.170 0.008 0.000 0.245 130 I C 2.803 178.861 176.117 -0.100 0.000 1.100 130 I CA 1.336 62.602 61.300 -0.056 0.000 1.374 130 I CB -0.347 37.631 38.000 -0.036 0.000 1.057 130 I HN 0.120 nan 8.210 nan 0.000 0.413 131 R N 0.097 120.510 120.500 -0.145 0.000 2.096 131 R HA -0.130 4.215 4.340 0.008 0.000 0.235 131 R C 2.349 178.496 176.300 -0.256 0.000 1.127 131 R CA 1.930 57.908 56.100 -0.204 0.000 0.968 131 R CB -0.532 29.613 30.300 -0.259 0.000 0.861 131 R HN 0.348 nan 8.270 nan 0.000 0.440 132 T N -0.285 114.071 114.554 -0.330 0.000 2.708 132 T HA -0.120 4.235 4.350 0.008 0.000 0.266 132 T C 1.866 176.480 174.700 -0.142 0.000 1.037 132 T CA 1.504 63.442 62.100 -0.271 0.000 1.146 132 T CB -0.534 68.191 68.868 -0.240 0.000 0.865 132 T HN 0.534 nan 8.240 nan 0.000 0.435 133 G N 1.380 110.116 108.800 -0.107 0.000 2.446 133 G HA2 -0.147 3.817 3.960 0.008 0.000 0.217 133 G HA3 -0.147 3.817 3.960 0.008 0.000 0.217 133 G C 1.521 176.381 174.900 -0.066 0.000 1.168 133 G CA 0.581 45.640 45.100 -0.069 0.000 0.771 133 G HN 0.431 nan 8.290 nan 0.000 0.551 134 L N 1.395 122.573 121.223 -0.076 0.000 1.989 134 L HA -0.157 4.188 4.340 0.008 0.000 0.211 134 L C 3.374 180.206 176.870 -0.063 0.000 1.071 134 L CA 1.798 56.599 54.840 -0.065 0.000 0.749 134 L CB -0.563 41.454 42.059 -0.069 0.000 0.890 134 L HN 0.456 nan 8.230 nan 0.000 0.431 135 S N -0.141 115.509 115.700 -0.084 0.000 2.402 135 S HA -0.125 4.350 4.470 0.008 0.000 0.229 135 S C 2.127 176.694 174.600 -0.055 0.000 1.021 135 S CA 0.758 58.914 58.200 -0.073 0.000 0.974 135 S CB -0.430 62.713 63.200 -0.095 0.000 0.800 135 S HN 0.354 nan 8.310 nan 0.000 0.484 136 A N 1.470 124.257 122.820 -0.056 0.000 1.933 136 A HA 0.090 4.415 4.320 0.008 0.000 0.218 136 A C 2.381 179.947 177.584 -0.029 0.000 1.175 136 A CA 1.537 53.550 52.037 -0.039 0.000 0.628 136 A CB -1.015 17.963 19.000 -0.037 0.000 0.814 136 A HN 0.447 nan 8.150 nan 0.000 0.444 137 V N 0.145 120.041 119.914 -0.030 0.000 2.307 137 V HA -0.232 3.893 4.120 0.008 0.000 0.245 137 V C 2.550 178.632 176.094 -0.020 0.000 1.045 137 V CA 1.867 64.153 62.300 -0.022 0.000 1.024 137 V CB -0.713 31.098 31.823 -0.021 0.000 0.651 137 V HN 0.570 nan 8.190 nan 0.000 0.449 138 L N -0.733 120.475 121.223 -0.024 0.000 2.083 138 L HA -0.170 4.174 4.340 0.008 0.000 0.209 138 L C 2.370 179.230 176.870 -0.018 0.000 1.083 138 L CA 1.615 56.443 54.840 -0.020 0.000 0.752 138 L CB -0.511 41.533 42.059 -0.024 0.000 0.899 138 L HN 0.282 nan 8.230 nan 0.000 0.433 139 I N 0.020 120.577 120.570 -0.020 0.000 2.226 139 I HA -0.206 3.968 4.170 0.008 0.000 0.245 139 I C 2.575 178.685 176.117 -0.012 0.000 1.100 139 I CA 1.457 62.748 61.300 -0.016 0.000 1.374 139 I CB -0.715 37.274 38.000 -0.018 0.000 1.057 139 I HN 0.254 nan 8.210 nan 0.000 0.413 140 G N 1.406 110.198 108.800 -0.013 0.000 2.470 140 G HA2 -0.173 3.791 3.960 0.008 0.000 0.220 140 G HA3 -0.173 3.791 3.960 0.008 0.000 0.220 140 G C 1.454 176.349 174.900 -0.008 0.000 1.121 140 G CA 0.792 45.886 45.100 -0.010 0.000 0.766 140 G HN 0.638 nan 8.290 nan 0.000 0.553 141 I N -3.428 117.137 120.570 -0.009 0.000 3.976 141 I HA 0.511 4.686 4.170 0.008 0.000 0.337 141 I C 1.207 177.320 176.117 -0.007 0.000 1.359 141 I CA 0.122 61.418 61.300 -0.007 0.000 1.098 141 I CB 0.130 38.126 38.000 -0.007 0.000 1.027 141 I HN 0.093 nan 8.210 nan 0.000 0.394 142 G N 2.120 110.916 108.800 -0.007 0.000 2.225 142 G HA2 -0.232 3.733 3.960 0.008 0.000 0.264 142 G HA3 -0.232 3.733 3.960 0.008 0.000 0.264 142 G C 0.069 174.964 174.900 -0.007 0.000 1.060 142 G CA 0.339 45.435 45.100 -0.006 0.000 0.833 142 G HN 0.457 nan 8.290 nan 0.000 0.498 143 T N 1.976 116.525 114.554 -0.009 0.000 2.834 143 T HA 0.420 4.774 4.350 0.008 0.000 0.298 143 T C -1.675 173.020 174.700 -0.008 0.000 0.966 143 T CA -0.317 61.777 62.100 -0.009 0.000 1.141 143 T CB 1.289 70.150 68.868 -0.012 0.000 0.905 143 T HN 0.197 nan 8.240 nan 0.000 0.535 144 P HA 0.176 nan 4.420 nan 0.000 0.268 144 P C 0.158 177.454 177.300 -0.006 0.000 1.205 144 P CA -0.033 63.064 63.100 -0.005 0.000 0.771 144 P CB 0.178 31.875 31.700 -0.004 0.000 0.858 145 E N 0.485 120.682 120.200 -0.005 0.000 2.637 145 E HA -0.307 4.048 4.350 0.008 0.000 0.265 145 E C 1.121 177.716 176.600 -0.009 0.000 1.073 145 E CA 0.373 56.770 56.400 -0.005 0.000 0.778 145 E CB -1.652 28.046 29.700 -0.004 0.000 1.362 145 E HN 0.517 nan 8.360 nan 0.000 0.413 146 A N 0.546 123.359 122.820 -0.012 0.000 1.884 146 A HA -0.324 4.001 4.320 0.008 0.000 0.219 146 A C 1.967 179.536 177.584 -0.026 0.000 1.197 146 A CA 2.053 54.079 52.037 -0.018 0.000 0.637 146 A CB -0.279 18.710 19.000 -0.019 0.000 0.827 146 A HN 0.458 nan 8.150 nan 0.000 0.450 147 E N -1.257 118.929 120.200 -0.024 0.000 2.047 147 E HA -0.119 4.236 4.350 0.008 0.000 0.191 147 E C 2.171 178.756 176.600 -0.026 0.000 0.987 147 E CA 1.580 57.960 56.400 -0.033 0.000 0.799 147 E CB -0.296 29.391 29.700 -0.022 0.000 0.752 147 E HN 0.636 nan 8.360 nan 0.000 0.449 148 T N 0.838 115.385 114.554 -0.012 0.000 2.777 148 T HA -0.114 4.241 4.350 0.008 0.000 0.266 148 T C 1.795 176.488 174.700 -0.012 0.000 1.040 148 T CA 0.954 63.051 62.100 -0.006 0.000 1.141 148 T CB -0.130 68.738 68.868 0.001 0.000 0.868 148 T HN 0.109 nan 8.240 nan 0.000 0.444 149 R N 1.004 121.495 120.500 -0.015 0.000 2.096 149 R HA 0.013 4.358 4.340 0.008 0.000 0.235 149 R C 2.843 179.128 176.300 -0.025 0.000 1.127 149 R CA 1.228 57.318 56.100 -0.017 0.000 0.968 149 R CB -0.518 29.772 30.300 -0.016 0.000 0.861 149 R HN 0.370 nan 8.270 nan 0.000 0.440 150 A N 1.497 124.296 122.820 -0.034 0.000 1.883 150 A HA -0.178 4.147 4.320 0.008 0.000 0.217 150 A C 2.422 179.979 177.584 -0.045 0.000 1.186 150 A CA 1.875 53.883 52.037 -0.047 0.000 0.624 150 A CB -0.767 18.192 19.000 -0.068 0.000 0.822 150 A HN 0.406 nan 8.150 nan 0.000 0.444 151 A N -0.441 122.357 122.820 -0.038 0.000 1.908 151 A HA -0.076 4.249 4.320 0.008 0.000 0.218 151 A C 2.199 179.774 177.584 -0.015 0.000 1.181 151 A CA 1.579 53.602 52.037 -0.023 0.000 0.627 151 A CB -0.629 18.368 19.000 -0.005 0.000 0.818 151 A HN 0.489 nan 8.150 nan 0.000 0.445 152 L N -1.199 120.015 121.223 -0.014 0.000 2.046 152 L HA -0.175 4.169 4.340 0.008 0.000 0.208 152 L C 2.559 179.417 176.870 -0.019 0.000 1.077 152 L CA 1.120 55.953 54.840 -0.012 0.000 0.747 152 L CB -0.508 41.545 42.059 -0.010 0.000 0.896 152 L HN 0.463 nan 8.230 nan 0.000 0.432 153 L N -0.246 120.962 121.223 -0.026 0.000 2.012 153 L HA -0.230 4.115 4.340 0.008 0.000 0.210 153 L C 2.307 179.154 176.870 -0.039 0.000 1.073 153 L CA 1.720 56.540 54.840 -0.034 0.000 0.748 153 L CB -0.628 41.408 42.059 -0.038 0.000 0.891 153 L HN 0.129 nan 8.230 nan 0.000 0.431 154 L N -0.183 121.018 121.223 -0.036 0.000 2.056 154 L HA -0.039 4.306 4.340 0.008 0.000 0.207 154 L C 2.513 179.368 176.870 -0.025 0.000 1.078 154 L CA 2.061 56.880 54.840 -0.035 0.000 0.749 154 L CB -1.312 40.729 42.059 -0.030 0.000 0.901 154 L HN 0.303 nan 8.230 nan 0.000 0.433 155 A N -1.557 121.254 122.820 -0.016 0.000 1.902 155 A HA -0.208 4.117 4.320 0.008 0.000 0.217 155 A C 2.234 179.808 177.584 -0.015 0.000 1.181 155 A CA 2.334 54.366 52.037 -0.009 0.000 0.623 155 A CB -1.177 17.822 19.000 -0.001 0.000 0.818 155 A HN 0.515 nan 8.150 nan 0.000 0.443 156 T N -0.481 114.061 114.554 -0.020 0.000 2.821 156 T HA -0.079 4.276 4.350 0.008 0.000 0.267 156 T C 1.854 176.533 174.700 -0.034 0.000 1.046 156 T CA 1.444 63.532 62.100 -0.020 0.000 1.139 156 T CB -0.353 68.504 68.868 -0.018 0.000 0.871 156 T HN 0.160 nan 8.240 nan 0.000 0.454 157 V N 2.056 121.942 119.914 -0.046 0.000 2.307 157 V HA -0.149 3.976 4.120 0.008 0.000 0.245 157 V C 2.370 178.431 176.094 -0.056 0.000 1.045 157 V CA 1.643 63.905 62.300 -0.062 0.000 1.024 157 V CB -0.590 31.184 31.823 -0.081 0.000 0.651 157 V HN 0.371 nan 8.190 nan 0.000 0.449 158 D N 0.868 121.245 120.400 -0.039 0.000 2.133 158 D HA -0.146 4.499 4.640 0.008 0.000 0.195 158 D C 2.185 178.463 176.300 -0.037 0.000 0.997 158 D CA 1.781 55.765 54.000 -0.026 0.000 0.840 158 D CB -0.626 40.170 40.800 -0.006 0.000 0.947 158 D HN 0.474 nan 8.370 nan 0.000 0.452 159 G N 0.318 109.095 108.800 -0.039 0.000 2.402 159 G HA2 -0.157 3.808 3.960 0.008 0.000 0.216 159 G HA3 -0.157 3.808 3.960 0.008 0.000 0.216 159 G C 1.795 176.632 174.900 -0.104 0.000 1.162 159 G CA 0.114 45.182 45.100 -0.053 0.000 0.777 159 G HN 0.245 nan 8.290 nan 0.000 0.539 160 L N 0.591 121.754 121.223 -0.100 0.000 2.083 160 L HA -0.054 4.291 4.340 0.008 0.000 0.209 160 L C 3.371 180.114 176.870 -0.211 0.000 1.083 160 L CA 1.009 55.754 54.840 -0.159 0.000 0.752 160 L CB -0.261 41.762 42.059 -0.060 0.000 0.899 160 L HN 0.321 nan 8.230 nan 0.000 0.433 161 A N -0.279 122.466 122.820 -0.126 0.000 1.898 161 A HA -0.203 4.122 4.320 0.008 0.000 0.216 161 A C 2.170 179.684 177.584 -0.117 0.000 1.181 161 A CA 1.410 53.386 52.037 -0.103 0.000 0.620 161 A CB -0.641 18.324 19.000 -0.060 0.000 0.819 161 A HN 0.308 nan 8.150 nan 0.000 0.442 162 L N 0.126 121.287 121.223 -0.103 0.000 2.012 162 L HA -0.191 4.154 4.340 0.008 0.000 0.210 162 L C 1.692 178.473 176.870 -0.147 0.000 1.073 162 L CA 2.566 57.353 54.840 -0.088 0.000 0.748 162 L CB -0.568 41.458 42.059 -0.056 0.000 0.891 162 L HN 0.332 nan 8.230 nan 0.000 0.431 163 D N -0.294 119.958 120.400 -0.247 0.000 2.144 163 D HA -0.123 4.522 4.640 0.008 0.000 0.199 163 D C 2.154 178.180 176.300 -0.456 0.000 0.984 163 D CA 1.477 55.259 54.000 -0.362 0.000 0.834 163 D CB -0.163 40.303 40.800 -0.557 0.000 0.955 163 D HN 0.514 nan 8.370 nan 0.000 0.465 164 A N 0.274 122.782 122.820 -0.520 0.000 1.968 164 A HA -0.035 4.290 4.320 0.008 0.000 0.217 164 A C 2.315 179.847 177.584 -0.085 0.000 1.169 164 A CA 0.454 52.342 52.037 -0.248 0.000 0.638 164 A CB -0.471 18.447 19.000 -0.137 0.000 0.812 164 A HN 0.156 nan 8.150 nan 0.000 0.446 165 I N -0.437 120.067 120.570 -0.110 0.000 2.202 165 I HA -0.178 3.997 4.170 0.008 0.000 0.242 165 I C 2.530 178.589 176.117 -0.097 0.000 1.091 165 I CA 1.365 62.604 61.300 -0.102 0.000 1.368 165 I CB -0.328 37.606 38.000 -0.109 0.000 1.058 165 I HN 0.396 nan 8.210 nan 0.000 0.410 166 G N -1.152 107.600 108.800 -0.080 0.000 2.712 166 G HA2 -0.027 3.938 3.960 0.008 0.000 0.212 166 G HA3 -0.027 3.938 3.960 0.008 0.000 0.212 166 G C 0.661 175.556 174.900 -0.007 0.000 1.142 166 G CA 0.233 45.304 45.100 -0.048 0.000 0.789 166 G HN 0.322 nan 8.290 nan 0.000 0.535 167 S N 0.240 115.954 115.700 0.023 0.000 2.606 167 S HA 0.289 4.764 4.470 0.008 0.000 0.156 167 S C -2.052 172.643 174.600 0.158 0.000 1.308 167 S CA -0.580 57.678 58.200 0.096 0.000 1.228 167 S CB 1.756 65.057 63.200 0.169 0.000 1.568 167 S HN -0.045 nan 8.310 nan 0.000 0.397 168 P HA -0.143 nan 4.420 nan 0.000 0.216 168 P C 1.516 178.875 177.300 0.098 0.000 1.150 168 P CA 1.219 64.377 63.100 0.096 0.000 0.843 168 P CB 0.173 31.899 31.700 0.043 0.000 0.787 169 A N -1.027 121.822 122.820 0.049 0.000 2.015 169 A HA -0.109 4.216 4.320 0.008 0.000 0.219 169 A C 2.094 179.630 177.584 -0.079 0.000 1.163 169 A CA 1.175 53.208 52.037 -0.006 0.000 0.646 169 A CB -1.481 17.508 19.000 -0.019 0.000 0.806 169 A HN 0.160 nan 8.150 nan 0.000 0.448 170 L N -2.121 119.036 121.223 -0.110 0.000 2.492 170 L HA 0.018 4.363 4.340 0.008 0.000 0.223 170 L C 0.006 176.423 176.870 -0.756 0.000 1.132 170 L CA 0.488 55.071 54.840 -0.428 0.000 0.850 170 L CB 0.038 41.813 42.059 -0.473 0.000 0.966 170 L HN 0.496 nan 8.230 nan 0.000 0.454 171 Y N -0.627 119.622 120.300 -0.084 0.000 2.470 171 Y HA 0.288 4.843 4.550 0.008 0.000 0.352 171 Y C -2.168 173.781 175.900 0.081 0.000 0.967 171 Y CA -2.579 55.544 58.100 0.038 0.000 1.121 171 Y CB 0.012 38.522 38.460 0.084 0.000 1.149 171 Y HN -0.046 nan 8.280 nan 0.000 0.641 172 P HA 0.095 nan 4.420 nan 0.000 0.270 172 P C -2.238 175.174 177.300 0.186 0.000 1.223 172 P CA -1.310 61.872 63.100 0.137 0.000 0.785 172 P CB 1.333 33.083 31.700 0.083 0.000 0.923 173 P HA -0.200 nan 4.420 nan 0.000 0.216 173 P C 1.178 178.566 177.300 0.146 0.000 1.150 173 P CA 1.766 64.941 63.100 0.126 0.000 0.843 173 P CB -0.068 31.686 31.700 0.089 0.000 0.787 174 E N -1.917 118.367 120.200 0.140 0.000 2.106 174 E HA -0.205 4.150 4.350 0.008 0.000 0.192 174 E C 1.959 178.665 176.600 0.176 0.000 0.984 174 E CA 0.939 57.419 56.400 0.133 0.000 0.806 174 E CB -1.237 28.520 29.700 0.095 0.000 0.750 174 E HN 0.327 nan 8.360 nan 0.000 0.458 175 Y N 1.187 121.540 120.300 0.089 0.000 2.145 175 Y HA -0.160 4.395 4.550 0.008 0.000 0.286 175 Y C 1.833 177.834 175.900 0.168 0.000 1.145 175 Y CA 1.408 59.575 58.100 0.111 0.000 1.148 175 Y CB -0.218 38.275 38.460 0.054 0.000 0.981 175 Y HN -0.038 nan 8.280 nan 0.000 0.507 176 L N -0.049 121.314 121.223 0.234 0.000 2.013 176 L HA -0.281 4.063 4.340 0.008 0.000 0.212 176 L C 2.391 179.297 176.870 0.060 0.000 1.073 176 L CA 2.032 56.954 54.840 0.137 0.000 0.753 176 L CB -0.605 41.544 42.059 0.150 0.000 0.890 176 L HN 0.278 nan 8.230 nan 0.000 0.432 177 E N -1.159 119.120 120.200 0.131 0.000 2.077 177 E HA -0.285 4.070 4.350 0.008 0.000 0.193 177 E C 2.076 178.806 176.600 0.217 0.000 0.989 177 E CA 1.429 57.979 56.400 0.250 0.000 0.800 177 E CB -0.163 29.717 29.700 0.301 0.000 0.746 177 E HN 0.474 nan 8.360 nan 0.000 0.452 178 H N 0.559 119.630 119.070 0.001 0.000 2.321 178 H HA -0.060 4.501 4.556 0.008 0.000 0.300 178 H C 1.895 177.151 175.328 -0.119 0.000 1.087 178 H CA 1.930 57.936 56.048 -0.071 0.000 1.319 178 H CB -0.278 29.397 29.762 -0.145 0.000 1.379 178 H HN 0.153 nan 8.280 nan 0.000 0.501 179 A N 0.587 123.234 122.820 -0.289 0.000 1.917 179 A HA -0.167 4.158 4.320 0.008 0.000 0.219 179 A C 2.433 179.918 177.584 -0.165 0.000 1.182 179 A CA 1.830 53.687 52.037 -0.300 0.000 0.633 179 A CB -1.046 17.792 19.000 -0.270 0.000 0.819 179 A HN 0.491 nan 8.150 nan 0.000 0.448 180 L N -0.048 121.130 121.223 -0.075 0.000 2.056 180 L HA -0.136 4.209 4.340 0.008 0.000 0.207 180 L C 1.643 178.533 176.870 0.033 0.000 1.078 180 L CA 2.503 57.320 54.840 -0.038 0.000 0.749 180 L CB -0.783 41.214 42.059 -0.103 0.000 0.901 180 L HN 0.321 nan 8.230 nan 0.000 0.433 181 D N -0.264 120.186 120.400 0.083 0.000 2.104 181 D HA -0.191 4.454 4.640 0.008 0.000 0.194 181 D C 2.281 178.531 176.300 -0.083 0.000 0.994 181 D CA 1.447 55.471 54.000 0.040 0.000 0.830 181 D CB -0.051 40.728 40.800 -0.035 0.000 0.959 181 D HN 0.281 nan 8.370 nan 0.000 0.452 182 I N 0.552 120.992 120.570 -0.216 0.000 2.252 182 I HA -0.211 3.964 4.170 0.008 0.000 0.245 182 I C 2.411 178.465 176.117 -0.104 0.000 1.102 182 I CA 0.932 62.109 61.300 -0.205 0.000 1.385 182 I CB -1.007 36.806 38.000 -0.312 0.000 1.064 182 I HN 0.045 nan 8.210 nan 0.000 0.414 183 Q N 1.369 121.117 119.800 -0.086 0.000 2.061 183 Q HA -0.177 4.168 4.340 0.008 0.000 0.204 183 Q C 2.190 178.172 176.000 -0.030 0.000 0.984 183 Q CA 1.860 57.634 55.803 -0.049 0.000 0.846 183 Q CB -0.353 28.358 28.738 -0.045 0.000 0.902 183 Q HN 0.494 nan 8.270 nan 0.000 0.421 184 I N 0.393 120.954 120.570 -0.015 0.000 2.163 184 I HA -0.196 3.979 4.170 0.008 0.000 0.243 184 I C 1.558 177.672 176.117 -0.006 0.000 1.085 184 I CA 0.750 62.052 61.300 0.003 0.000 1.347 184 I CB -0.996 37.033 38.000 0.047 0.000 1.044 184 I HN 0.319 nan 8.210 nan 0.000 0.408 188 L N 1.407 122.625 121.223 -0.009 0.000 2.591 188 L HA 0.116 4.461 4.340 0.008 0.000 0.228 188 L C 0.893 177.758 176.870 -0.008 0.000 1.133 188 L CA 0.293 55.129 54.840 -0.008 0.000 0.880 188 L CB -0.117 41.938 42.059 -0.006 0.000 1.033 188 L HN 0.186 nan 8.230 nan 0.000 0.450 189 Q N 0.715 120.510 119.800 -0.008 0.000 2.255 189 Q HA 0.227 4.572 4.340 0.008 0.000 0.280 189 Q C 1.066 177.062 176.000 -0.006 0.000 1.068 189 Q CA 1.245 57.044 55.803 -0.007 0.000 0.911 189 Q CB 0.409 29.143 28.738 -0.007 0.000 1.157 189 Q HN 0.357 nan 8.270 nan 0.000 0.380 190 G N 2.025 110.821 108.800 -0.005 0.000 2.194 190 G HA2 -0.225 3.740 3.960 0.008 0.000 0.236 190 G HA3 -0.225 3.740 3.960 0.008 0.000 0.236 190 G C 0.209 175.106 174.900 -0.005 0.000 0.987 190 G CA -0.058 45.039 45.100 -0.005 0.000 0.635 190 G HN 0.969 nan 8.290 nan 0.000 0.520 191 A N 0.799 123.615 122.820 -0.006 0.000 2.257 191 A HA 0.656 4.981 4.320 0.008 0.000 0.289 191 A C 0.953 178.534 177.584 -0.005 0.000 1.095 191 A CA 0.924 52.958 52.037 -0.006 0.000 0.836 191 A CB 0.209 19.205 19.000 -0.007 0.000 1.111 191 A HN 1.916 nan 8.150 nan 0.000 0.497 192 D N 0.000 120.397 120.400 -0.005 0.000 6.856 192 D HA 0.000 4.645 4.640 0.008 0.000 0.175 192 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 192 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683