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 2a2o_1_D DATA FIRST_RESID 11 DATA SEQUENCE KRTFAIPASR LTGRLTTLKS DVPAADSLFW KLWNGSLDTA VQVLQTDYFK DATA SEQUENCE GIAAGTLDPN AYGSLXVQDG YYCFRGRDDY ATAATCAQDE TLREFFKAKA DATA SEQUENCE KSYDEYNETY HQTWHLREAS GLIPGTDIKD YADYEAYVAG SLASPYXCVV DATA SEQUENCE XLPCEYLWPW IANFLDGYTP TNSLYRFWIE WNGGTPNGAY QXGNXLEQYR DATA SEQUENCE DKIDEDKAVE IFNTAXNYEL KVFTSSTIL 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.461 176.600 -0.232 0.000 0.988 11 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 11 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 12 R N 3.194 123.533 120.500 -0.269 0.000 2.272 12 R HA 0.333 4.673 4.340 -0.000 0.000 0.334 12 R C -1.036 174.844 176.300 -0.700 0.000 1.117 12 R CA 0.324 56.034 56.100 -0.650 0.000 0.966 12 R CB 0.523 30.507 30.300 -0.525 0.000 1.049 12 R HN 0.606 nan 8.270 nan 0.000 0.477 13 T N 3.042 117.067 114.554 -0.881 0.000 2.956 13 T HA 0.435 4.785 4.350 -0.000 0.000 0.312 13 T C -0.728 173.419 174.700 -0.922 0.000 1.151 13 T CA -0.570 61.110 62.100 -0.700 0.000 1.024 13 T CB 0.771 69.446 68.868 -0.321 0.000 1.140 13 T HN 0.431 nan 8.240 nan 0.000 0.473 14 F N 2.154 121.948 119.950 -0.259 0.000 2.698 14 F HA 0.572 5.099 4.527 -0.000 0.000 0.304 14 F C 1.312 177.047 175.800 -0.109 0.000 1.108 14 F CA -0.633 57.229 58.000 -0.230 0.000 1.263 14 F CB -0.031 38.804 39.000 -0.275 0.000 1.013 14 F HN 0.697 nan 8.300 nan 0.000 0.532 15 A N 0.907 123.736 122.820 0.015 0.000 2.466 15 A HA 0.395 4.715 4.320 -0.000 0.000 0.238 15 A C 0.224 177.809 177.584 0.002 0.000 1.074 15 A CA -0.141 51.913 52.037 0.027 0.000 0.774 15 A CB -0.008 18.997 19.000 0.009 0.000 1.015 15 A HN 0.299 nan 8.150 nan 0.000 0.498 16 I N 3.834 124.406 120.570 0.003 0.000 2.337 16 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 16 I C -1.676 174.445 176.117 0.007 0.000 1.046 16 I CA -1.602 59.688 61.300 -0.017 0.000 1.324 16 I CB 1.103 39.086 38.000 -0.028 0.000 1.409 16 I HN 0.521 nan 8.210 nan 0.000 0.494 17 P HA 0.117 nan 4.420 nan 0.000 0.274 17 P C 0.416 177.721 177.300 0.009 0.000 1.246 17 P CA -0.364 62.737 63.100 0.002 0.000 0.795 17 P CB 1.165 32.861 31.700 -0.007 0.000 1.006 18 A N 2.263 125.090 122.820 0.012 0.000 1.917 18 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 18 A C 2.228 179.819 177.584 0.011 0.000 1.182 18 A CA 2.702 54.748 52.037 0.015 0.000 0.633 18 A CB -1.922 17.086 19.000 0.013 0.000 0.819 18 A HN 0.691 nan 8.150 nan 0.000 0.448 19 S N -0.607 115.097 115.700 0.006 0.000 2.442 19 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 19 S C 1.579 176.181 174.600 0.004 0.000 1.007 19 S CA 1.207 59.409 58.200 0.004 0.000 0.965 19 S CB -0.297 62.904 63.200 0.001 0.000 0.773 19 S HN 0.648 nan 8.310 nan 0.000 0.504 20 R N 0.225 120.727 120.500 0.004 0.000 2.432 20 R HA 0.378 4.718 4.340 -0.000 0.000 0.260 20 R C -0.386 175.920 176.300 0.009 0.000 0.935 20 R CA -0.110 55.991 56.100 0.002 0.000 1.080 20 R CB 0.072 30.367 30.300 -0.008 0.000 1.155 20 R HN 0.381 nan 8.270 nan 0.000 0.531 21 L N 2.673 123.907 121.223 0.017 0.000 2.399 21 L HA 0.127 4.467 4.340 -0.000 0.000 0.257 21 L C 0.417 177.300 176.870 0.023 0.000 1.236 21 L CA -0.130 54.727 54.840 0.029 0.000 1.144 21 L CB -0.059 42.020 42.059 0.035 0.000 1.379 21 L HN 0.110 nan 8.230 nan 0.000 0.414 22 T N -2.332 112.234 114.554 0.020 0.000 2.927 22 T HA 0.820 5.170 4.350 -0.000 0.000 0.286 22 T C 0.792 175.503 174.700 0.018 0.000 1.040 22 T CA -0.010 62.100 62.100 0.015 0.000 1.010 22 T CB 2.233 71.107 68.868 0.010 0.000 1.177 22 T HN 0.532 nan 8.240 nan 0.000 0.546 23 G N 1.465 110.273 108.800 0.014 0.000 2.611 23 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.301 23 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.301 23 G C 0.956 175.865 174.900 0.016 0.000 1.233 23 G CA 0.442 45.550 45.100 0.014 0.000 0.993 23 G HN 0.872 nan 8.290 nan 0.000 0.553 24 R N 0.259 120.770 120.500 0.019 0.000 2.237 24 R HA 0.068 4.408 4.340 -0.000 0.000 0.219 24 R C 2.478 178.794 176.300 0.027 0.000 1.080 24 R CA 1.196 57.307 56.100 0.019 0.000 0.995 24 R CB -0.340 29.973 30.300 0.022 0.000 0.875 24 R HN 0.543 nan 8.270 nan 0.000 0.462 25 L N -0.095 121.151 121.223 0.039 0.000 2.591 25 L HA 0.030 4.370 4.340 -0.000 0.000 0.228 25 L C 1.830 178.724 176.870 0.041 0.000 1.133 25 L CA 0.312 55.185 54.840 0.056 0.000 0.880 25 L CB -0.401 41.706 42.059 0.081 0.000 1.033 25 L HN 0.046 nan 8.230 nan 0.000 0.450 26 T N -0.112 114.458 114.554 0.026 0.000 2.685 26 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 26 T C 1.797 176.507 174.700 0.017 0.000 1.034 26 T CA 2.302 64.414 62.100 0.019 0.000 1.149 26 T CB -0.245 68.631 68.868 0.012 0.000 0.860 26 T HN 0.538 nan 8.240 nan 0.000 0.449 27 T N -0.511 114.050 114.554 0.012 0.000 3.144 27 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 27 T C 0.457 175.162 174.700 0.007 0.000 1.089 27 T CA -0.437 61.667 62.100 0.006 0.000 0.989 27 T CB -0.335 68.530 68.868 -0.005 0.000 0.992 27 T HN 0.111 nan 8.240 nan 0.000 0.540 28 L N 2.502 123.737 121.223 0.020 0.000 2.462 28 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 28 L C -0.119 176.770 176.870 0.031 0.000 1.166 28 L CA 0.154 55.009 54.840 0.025 0.000 0.880 28 L CB 0.071 42.167 42.059 0.063 0.000 1.142 28 L HN 0.104 nan 8.230 nan 0.000 0.473 29 K N 3.023 123.433 120.400 0.017 0.000 2.123 29 K HA 0.447 4.767 4.320 -0.000 0.000 0.248 29 K C 0.456 177.078 176.600 0.036 0.000 0.969 29 K CA -0.453 55.847 56.287 0.020 0.000 0.882 29 K CB 1.514 34.013 32.500 -0.001 0.000 1.080 29 K HN 0.559 nan 8.250 nan 0.000 0.441 30 S N 0.810 116.543 115.700 0.054 0.000 2.593 30 S HA 0.027 4.497 4.470 -0.000 0.000 0.236 30 S C -0.696 173.975 174.600 0.119 0.000 0.991 30 S CA -0.438 57.824 58.200 0.102 0.000 0.963 30 S CB -0.273 62.995 63.200 0.114 0.000 0.865 30 S HN 0.707 nan 8.310 nan 0.000 0.488 31 D N 0.893 121.307 120.400 0.023 0.000 2.360 31 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 31 D C 0.045 176.186 176.300 -0.264 0.000 1.184 31 D CA -0.643 53.331 54.000 -0.044 0.000 0.930 31 D CB 0.365 41.141 40.800 -0.041 0.000 1.161 31 D HN -0.124 nan 8.370 nan 0.000 0.447 32 V N 1.832 121.483 119.914 -0.439 0.000 2.557 32 V HA 0.090 4.210 4.120 -0.000 0.000 0.301 32 V C -1.772 174.081 176.094 -0.402 0.000 1.026 32 V CA -0.848 60.964 62.300 -0.813 0.000 1.137 32 V CB -0.229 31.365 31.823 -0.381 0.000 0.917 32 V HN 0.609 nan 8.190 nan 0.000 0.484 33 P HA 0.202 nan 4.420 nan 0.000 0.269 33 P C -0.141 177.247 177.300 0.146 0.000 1.215 33 P CA -0.013 62.954 63.100 -0.221 0.000 0.780 33 P CB 0.467 31.862 31.700 -0.508 0.000 0.898 34 A N 2.421 125.306 122.820 0.109 0.000 2.466 34 A HA 0.342 4.662 4.320 -0.000 0.000 0.238 34 A C 1.692 179.446 177.584 0.284 0.000 1.074 34 A CA 0.453 52.576 52.037 0.143 0.000 0.774 34 A CB -0.505 18.539 19.000 0.073 0.000 1.015 34 A HN 0.601 nan 8.150 nan 0.000 0.498 35 A N 0.953 123.866 122.820 0.155 0.000 1.978 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 35 A C 1.414 179.101 177.584 0.173 0.000 1.170 35 A CA 1.985 54.083 52.037 0.101 0.000 0.636 35 A CB -0.544 18.444 19.000 -0.019 0.000 0.810 35 A HN 0.919 nan 8.150 nan 0.000 0.448 36 D N 0.172 120.654 120.400 0.136 0.000 2.328 36 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 36 D C 0.761 177.140 176.300 0.132 0.000 1.066 36 D CA 0.562 54.630 54.000 0.113 0.000 0.861 36 D CB -0.834 40.005 40.800 0.066 0.000 0.912 36 D HN 0.391 nan 8.370 nan 0.000 0.521 37 S N -0.373 115.445 115.700 0.196 0.000 2.593 37 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 37 S C 1.169 175.852 174.600 0.139 0.000 1.334 37 S CA -0.861 57.429 58.200 0.150 0.000 1.015 37 S CB 1.391 64.678 63.200 0.146 0.000 0.912 37 S HN 0.067 nan 8.310 nan 0.000 0.541 38 L N 1.596 122.868 121.223 0.083 0.000 2.083 38 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 38 L C 1.937 178.810 176.870 0.004 0.000 1.083 38 L CA 1.643 56.509 54.840 0.043 0.000 0.752 38 L CB -1.410 40.670 42.059 0.034 0.000 0.899 38 L HN 0.870 nan 8.230 nan 0.000 0.433 39 F N -0.684 119.176 119.950 -0.151 0.000 2.043 39 F HA -0.333 4.194 4.527 -0.000 0.000 0.297 39 F C 1.940 177.553 175.800 -0.313 0.000 1.118 39 F CA 2.407 60.224 58.000 -0.305 0.000 1.202 39 F CB -0.701 38.023 39.000 -0.460 0.000 0.965 39 F HN 0.139 nan 8.300 nan 0.000 0.482 40 W N 0.616 122.017 121.300 0.168 0.000 2.436 40 W HA -0.067 4.593 4.660 -0.000 0.000 0.284 40 W C 2.591 179.099 176.519 -0.018 0.000 1.225 40 W CA 0.955 58.348 57.345 0.080 0.000 1.271 40 W CB -0.382 29.184 29.460 0.177 0.000 1.114 40 W HN -0.027 nan 8.180 nan 0.000 0.559 41 K N 0.897 121.390 120.400 0.157 0.000 2.063 41 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 41 K C 1.761 178.297 176.600 -0.106 0.000 1.048 41 K CA 1.466 57.776 56.287 0.038 0.000 0.928 41 K CB -0.449 32.064 32.500 0.022 0.000 0.713 41 K HN 0.190 nan 8.250 nan 0.000 0.442 42 L N -0.103 120.942 121.223 -0.297 0.000 2.005 42 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 42 L C 2.569 179.049 176.870 -0.650 0.000 1.072 42 L CA 1.387 55.825 54.840 -0.670 0.000 0.744 42 L CB -0.702 40.608 42.059 -1.249 0.000 0.895 42 L HN 0.494 nan 8.230 nan 0.000 0.433 43 W N 1.610 122.501 121.300 -0.682 0.000 2.355 43 W HA -0.225 4.435 4.660 -0.000 0.000 0.309 43 W C 2.222 178.704 176.519 -0.063 0.000 1.206 43 W CA 1.603 58.778 57.345 -0.283 0.000 1.284 43 W CB -0.250 29.003 29.460 -0.346 0.000 1.145 43 W HN 0.270 nan 8.180 nan 0.000 0.502 44 N N 0.497 119.181 118.700 -0.027 0.000 2.149 44 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 44 N C 1.876 177.281 175.510 -0.174 0.000 1.019 44 N CA 1.969 54.971 53.050 -0.080 0.000 0.857 44 N CB -1.264 37.272 38.487 0.082 0.000 0.997 44 N HN 0.284 nan 8.380 nan 0.000 0.426 45 G N -0.334 108.379 108.800 -0.145 0.000 2.598 45 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 45 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 45 G C 1.143 175.958 174.900 -0.141 0.000 1.131 45 G CA 0.986 46.016 45.100 -0.116 0.000 0.785 45 G HN 0.479 nan 8.290 nan 0.000 0.539 46 S N -0.628 114.935 115.700 -0.229 0.000 2.650 46 S HA 0.228 4.698 4.470 -0.000 0.000 0.240 46 S C 1.619 175.938 174.600 -0.468 0.000 1.007 46 S CA -0.280 57.778 58.200 -0.237 0.000 0.984 46 S CB 0.366 63.542 63.200 -0.039 0.000 0.910 46 S HN 0.069 nan 8.310 nan 0.000 0.509 47 L N 3.704 124.586 121.223 -0.568 0.000 2.131 47 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 47 L C 2.144 178.802 176.870 -0.353 0.000 1.092 47 L CA 2.393 56.852 54.840 -0.635 0.000 0.759 47 L CB -0.740 41.045 42.059 -0.456 0.000 0.903 47 L HN 0.496 nan 8.230 nan 0.000 0.435 48 D N -2.467 117.797 120.400 -0.228 0.000 2.149 48 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 48 D C 1.697 177.904 176.300 -0.155 0.000 0.990 48 D CA 1.917 55.830 54.000 -0.146 0.000 0.839 48 D CB -0.828 39.906 40.800 -0.109 0.000 0.948 48 D HN 0.339 nan 8.370 nan 0.000 0.460 49 T N 0.707 115.146 114.554 -0.192 0.000 2.777 49 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 49 T C 2.191 176.791 174.700 -0.168 0.000 1.040 49 T CA 1.711 63.712 62.100 -0.164 0.000 1.141 49 T CB -0.418 68.353 68.868 -0.161 0.000 0.868 49 T HN 0.404 nan 8.240 nan 0.000 0.444 50 A N 1.076 123.727 122.820 -0.281 0.000 1.908 50 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 50 A C 2.571 180.099 177.584 -0.094 0.000 1.181 50 A CA 1.376 53.256 52.037 -0.262 0.000 0.627 50 A CB -1.073 17.511 19.000 -0.694 0.000 0.818 50 A HN 0.353 nan 8.150 nan 0.000 0.445 51 V N -0.013 119.844 119.914 -0.094 0.000 2.343 51 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 51 V C 2.686 178.727 176.094 -0.087 0.000 1.051 51 V CA 2.028 64.296 62.300 -0.052 0.000 1.036 51 V CB -0.693 31.109 31.823 -0.036 0.000 0.654 51 V HN 0.536 nan 8.190 nan 0.000 0.451 52 Q N -0.464 119.287 119.800 -0.081 0.000 2.224 52 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 52 Q C 2.333 178.303 176.000 -0.049 0.000 0.970 52 Q CA 1.206 56.970 55.803 -0.065 0.000 0.865 52 Q CB -0.586 28.115 28.738 -0.061 0.000 0.922 52 Q HN 0.571 nan 8.270 nan 0.000 0.445 53 V N 1.004 120.888 119.914 -0.049 0.000 2.343 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 53 V C 2.318 178.364 176.094 -0.080 0.000 1.051 53 V CA 1.266 63.547 62.300 -0.033 0.000 1.036 53 V CB -0.574 31.221 31.823 -0.046 0.000 0.654 53 V HN 0.282 nan 8.190 nan 0.000 0.451 54 L N -0.349 120.767 121.223 -0.178 0.000 2.265 54 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 54 L C 2.365 179.150 176.870 -0.142 0.000 1.117 54 L CA 1.033 55.715 54.840 -0.263 0.000 0.782 54 L CB -0.416 41.368 42.059 -0.459 0.000 0.914 54 L HN 0.356 nan 8.230 nan 0.000 0.441 55 Q N -0.190 119.554 119.800 -0.094 0.000 2.360 55 Q HA 0.052 4.392 4.340 -0.000 0.000 0.202 55 Q C 0.805 176.787 176.000 -0.031 0.000 0.915 55 Q CA 0.226 55.990 55.803 -0.066 0.000 0.943 55 Q CB -0.076 28.625 28.738 -0.061 0.000 1.064 55 Q HN 0.515 nan 8.270 nan 0.000 0.511 56 T N -1.519 113.036 114.554 0.002 0.000 2.898 56 T HA 0.078 4.428 4.350 -0.000 0.000 0.301 56 T C 0.804 175.497 174.700 -0.011 0.000 1.049 56 T CA -0.539 61.572 62.100 0.018 0.000 1.095 56 T CB 1.090 69.998 68.868 0.067 0.000 0.976 56 T HN -0.111 nan 8.240 nan 0.000 0.539 57 D N 0.098 120.485 120.400 -0.022 0.000 2.182 57 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 57 D C 1.380 177.604 176.300 -0.127 0.000 0.986 57 D CA 1.239 55.202 54.000 -0.062 0.000 0.847 57 D CB -0.430 40.344 40.800 -0.044 0.000 0.942 57 D HN 0.757 nan 8.370 nan 0.000 0.467 58 Y N 0.295 120.444 120.300 -0.251 0.000 2.053 58 Y HA -0.291 4.259 4.550 -0.000 0.000 0.277 58 Y C 2.034 177.549 175.900 -0.642 0.000 1.159 58 Y CA 1.703 59.528 58.100 -0.460 0.000 1.125 58 Y CB -0.444 37.701 38.460 -0.524 0.000 0.969 58 Y HN -0.128 nan 8.280 nan 0.000 0.492 59 F N 0.175 120.004 119.950 -0.201 0.000 2.367 59 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 59 F C 2.130 177.738 175.800 -0.320 0.000 1.094 59 F CA 1.142 58.927 58.000 -0.359 0.000 1.409 59 F CB -0.473 38.296 39.000 -0.385 0.000 1.064 59 F HN -0.047 nan 8.300 nan 0.000 0.528 60 K N -0.119 120.217 120.400 -0.107 0.000 2.097 60 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 60 K C 2.431 178.925 176.600 -0.178 0.000 1.049 60 K CA 1.256 57.471 56.287 -0.120 0.000 0.933 60 K CB -0.809 31.635 32.500 -0.094 0.000 0.717 60 K HN 0.344 nan 8.250 nan 0.000 0.442 61 G N 1.514 110.143 108.800 -0.285 0.000 2.408 61 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 61 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 61 G C 1.449 176.077 174.900 -0.454 0.000 1.150 61 G CA 0.336 45.223 45.100 -0.355 0.000 0.776 61 G HN 0.037 nan 8.290 nan 0.000 0.542 62 I N 1.914 122.122 120.570 -0.603 0.000 2.127 62 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 62 I C 3.260 179.247 176.117 -0.216 0.000 1.075 62 I CA 1.496 62.465 61.300 -0.550 0.000 1.334 62 I CB -1.233 36.411 38.000 -0.594 0.000 1.040 62 I HN 0.271 nan 8.210 nan 0.000 0.405 63 A N 0.559 123.294 122.820 -0.140 0.000 1.933 63 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 63 A C 2.423 179.997 177.584 -0.017 0.000 1.175 63 A CA 1.824 53.841 52.037 -0.035 0.000 0.628 63 A CB -0.617 18.382 19.000 -0.001 0.000 0.814 63 A HN 0.440 nan 8.150 nan 0.000 0.444 64 A N -2.154 120.637 122.820 -0.048 0.000 2.123 64 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 64 A C 1.885 179.469 177.584 0.001 0.000 1.152 64 A CA 1.272 53.296 52.037 -0.022 0.000 0.728 64 A CB -0.750 18.228 19.000 -0.038 0.000 0.814 64 A HN 1.880 nan 8.150 nan 0.000 0.464 65 G N -1.136 107.675 108.800 0.019 0.000 2.143 65 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.249 65 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.249 65 G C 0.773 175.769 174.900 0.159 0.000 0.981 65 G CA 1.413 46.596 45.100 0.140 0.000 0.665 65 G HN 1.344 nan 8.290 nan 0.000 0.528 66 T N -2.222 112.354 114.554 0.036 0.000 3.044 66 T HA 0.532 4.882 4.350 -0.000 0.000 0.260 66 T C 0.940 175.616 174.700 -0.041 0.000 1.019 66 T CA 0.341 62.453 62.100 0.020 0.000 0.921 66 T CB 0.635 69.492 68.868 -0.019 0.000 1.053 66 T HN 0.991 nan 8.240 nan 0.000 0.533 67 L N 3.788 124.880 121.223 -0.219 0.000 2.601 67 L HA 0.197 4.537 4.340 -0.000 0.000 0.277 67 L C 0.137 176.963 176.870 -0.075 0.000 1.219 67 L CA 0.006 54.619 54.840 -0.378 0.000 0.915 67 L CB -0.187 41.275 42.059 -0.996 0.000 1.160 67 L HN 0.180 nan 8.230 nan 0.000 0.494 68 D N 7.567 127.948 120.400 -0.031 0.000 2.451 68 D HA 0.008 4.648 4.640 -0.000 0.000 0.254 68 D C -1.688 174.718 176.300 0.178 0.000 1.204 68 D CA -1.471 52.575 54.000 0.076 0.000 0.896 68 D CB 1.267 42.099 40.800 0.052 0.000 1.136 68 D HN 0.416 nan 8.370 nan 0.000 0.499 69 P HA -0.133 nan 4.420 nan 0.000 0.218 69 P C 0.933 178.446 177.300 0.354 0.000 1.146 69 P CA 0.864 64.180 63.100 0.361 0.000 0.813 69 P CB 0.230 32.081 31.700 0.251 0.000 0.778 70 N N -0.428 118.413 118.700 0.235 0.000 2.188 70 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 70 N C 1.690 177.314 175.510 0.191 0.000 1.018 70 N CA 1.439 54.609 53.050 0.200 0.000 0.858 70 N CB -0.476 38.092 38.487 0.134 0.000 0.989 70 N HN 0.114 nan 8.380 nan 0.000 0.426 71 A N 0.807 123.732 122.820 0.176 0.000 1.872 71 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 71 A C 2.115 179.838 177.584 0.231 0.000 1.187 71 A CA 0.850 52.982 52.037 0.158 0.000 0.614 71 A CB -0.990 18.073 19.000 0.106 0.000 0.826 71 A HN 0.364 nan 8.150 nan 0.000 0.442 72 Y N 0.959 121.371 120.300 0.188 0.000 2.081 72 Y HA -0.166 4.384 4.550 -0.000 0.000 0.280 72 Y C 2.420 178.513 175.900 0.321 0.000 1.163 72 Y CA 1.839 60.120 58.100 0.303 0.000 1.135 72 Y CB -0.793 37.907 38.460 0.401 0.000 0.970 72 Y HN 0.207 nan 8.280 nan 0.000 0.498 73 G N -1.398 107.567 108.800 0.275 0.000 2.394 73 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 73 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 73 G C 1.889 176.822 174.900 0.055 0.000 1.165 73 G CA 0.939 46.179 45.100 0.234 0.000 0.784 73 G HN 0.486 nan 8.290 nan 0.000 0.535 74 S N -0.438 115.317 115.700 0.093 0.000 2.370 74 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 74 S C 1.433 176.010 174.600 -0.040 0.000 1.033 74 S CA 0.695 58.921 58.200 0.044 0.000 1.011 74 S CB -0.351 62.886 63.200 0.061 0.000 0.852 74 S HN 0.205 nan 8.310 nan 0.000 0.457 78 Q N 0.542 120.254 119.800 -0.146 0.000 2.167 78 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 78 Q C 1.494 177.432 176.000 -0.102 0.000 0.970 78 Q CA 1.772 57.510 55.803 -0.108 0.000 0.855 78 Q CB -0.050 28.622 28.738 -0.109 0.000 0.911 78 Q HN 0.634 nan 8.270 nan 0.000 0.438 79 D N 0.040 120.337 120.400 -0.171 0.000 2.178 79 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 79 D C 1.853 177.811 176.300 -0.570 0.000 0.974 79 D CA 1.215 55.116 54.000 -0.165 0.000 0.841 79 D CB -0.345 40.482 40.800 0.045 0.000 0.953 79 D HN 0.355 nan 8.370 nan 0.000 0.478 80 G N 0.171 108.298 108.800 -1.122 0.000 2.459 80 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 80 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 80 G C 1.593 175.683 174.900 -1.350 0.000 1.183 80 G CA 0.887 44.771 45.100 -2.027 0.000 0.776 80 G HN 0.316 nan 8.290 nan 0.000 0.552 81 Y N 0.329 120.206 120.300 -0.704 0.000 2.069 81 Y HA -0.315 4.235 4.550 -0.000 0.000 0.278 81 Y C 2.506 178.269 175.900 -0.228 0.000 1.175 81 Y CA 2.243 60.168 58.100 -0.292 0.000 1.134 81 Y CB -0.594 37.790 38.460 -0.126 0.000 0.965 81 Y HN 0.283 nan 8.280 nan 0.000 0.498 82 Y N -0.134 120.022 120.300 -0.240 0.000 2.165 82 Y HA -0.300 4.250 4.550 -0.000 0.000 0.286 82 Y C 2.449 178.169 175.900 -0.299 0.000 1.155 82 Y CA 1.878 59.819 58.100 -0.264 0.000 1.164 82 Y CB -0.912 37.438 38.460 -0.183 0.000 0.978 82 Y HN 0.299 nan 8.280 nan 0.000 0.513 83 C N -0.355 118.810 119.300 -0.224 0.000 2.467 83 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 83 C C 2.493 177.493 174.990 0.017 0.000 1.347 83 C CA 0.311 59.300 59.018 -0.048 0.000 1.748 83 C CB -1.655 26.165 27.740 0.134 0.000 1.977 83 C HN 0.561 nan 8.230 nan 0.000 0.501 84 F N 1.733 121.581 119.950 -0.170 0.000 2.102 84 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 84 F C 2.562 178.207 175.800 -0.259 0.000 1.105 84 F CA 1.246 59.150 58.000 -0.160 0.000 1.239 84 F CB -1.104 37.783 39.000 -0.187 0.000 0.991 84 F HN 0.209 nan 8.300 nan 0.000 0.474 85 R N -0.200 120.162 120.500 -0.231 0.000 2.092 85 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 85 R C 2.556 178.594 176.300 -0.436 0.000 1.119 85 R CA 1.035 56.909 56.100 -0.375 0.000 0.970 85 R CB -1.127 28.841 30.300 -0.553 0.000 0.864 85 R HN 0.382 nan 8.270 nan 0.000 0.440 86 G N 1.452 109.918 108.800 -0.557 0.000 2.440 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 86 G C 1.493 175.996 174.900 -0.662 0.000 1.154 86 G CA 0.263 44.922 45.100 -0.735 0.000 0.767 86 G HN 0.152 nan 8.290 nan 0.000 0.552 87 R N 0.888 121.149 120.500 -0.397 0.000 2.083 87 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 87 R C 1.998 178.204 176.300 -0.156 0.000 1.137 87 R CA 1.949 57.934 56.100 -0.192 0.000 0.951 87 R CB -0.699 29.648 30.300 0.078 0.000 0.851 87 R HN 0.225 nan 8.270 nan 0.000 0.434 88 D N 0.750 121.047 120.400 -0.172 0.000 2.144 88 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 88 D C 1.505 177.672 176.300 -0.222 0.000 0.984 88 D CA 1.151 55.052 54.000 -0.165 0.000 0.834 88 D CB -0.330 40.370 40.800 -0.166 0.000 0.955 88 D HN 0.289 nan 8.370 nan 0.000 0.465 89 D N -0.302 119.896 120.400 -0.337 0.000 2.117 89 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 89 D C 2.000 178.035 176.300 -0.442 0.000 0.987 89 D CA 0.746 54.492 54.000 -0.422 0.000 0.829 89 D CB -0.454 40.005 40.800 -0.567 0.000 0.961 89 D HN 0.301 nan 8.370 nan 0.000 0.460 90 Y N 1.383 121.433 120.300 -0.417 0.000 2.224 90 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 90 Y C 2.493 178.250 175.900 -0.239 0.000 1.146 90 Y CA 0.922 58.794 58.100 -0.380 0.000 1.182 90 Y CB -0.605 37.645 38.460 -0.349 0.000 0.983 90 Y HN -0.067 nan 8.280 nan 0.000 0.524 91 A N -0.783 122.014 122.820 -0.038 0.000 1.898 91 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 91 A C 2.302 179.849 177.584 -0.061 0.000 1.181 91 A CA 2.148 54.167 52.037 -0.031 0.000 0.620 91 A CB -1.180 17.796 19.000 -0.040 0.000 0.819 91 A HN 0.402 nan 8.150 nan 0.000 0.442 92 T N 0.438 114.918 114.554 -0.122 0.000 2.684 92 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 92 T C 2.214 176.830 174.700 -0.141 0.000 1.036 92 T CA 1.767 63.787 62.100 -0.134 0.000 1.148 92 T CB -0.470 68.292 68.868 -0.176 0.000 0.863 92 T HN 0.600 nan 8.240 nan 0.000 0.436 93 A N 1.280 123.957 122.820 -0.239 0.000 1.933 93 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 93 A C 2.626 180.216 177.584 0.010 0.000 1.175 93 A CA 1.773 53.623 52.037 -0.313 0.000 0.628 93 A CB -1.022 17.430 19.000 -0.912 0.000 0.814 93 A HN 0.510 nan 8.150 nan 0.000 0.444 94 A N -1.085 121.803 122.820 0.113 0.000 1.898 94 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 94 A C 2.300 179.952 177.584 0.113 0.000 1.181 94 A CA 2.239 54.415 52.037 0.232 0.000 0.620 94 A CB -1.205 17.905 19.000 0.184 0.000 0.819 94 A HN 0.408 nan 8.150 nan 0.000 0.442 95 T N -0.344 114.237 114.554 0.045 0.000 2.746 95 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 95 T C 1.756 176.468 174.700 0.019 0.000 1.039 95 T CA 1.693 63.804 62.100 0.020 0.000 1.142 95 T CB -0.637 68.226 68.868 -0.008 0.000 0.866 95 T HN 0.837 nan 8.240 nan 0.000 0.444 96 C N 1.714 121.020 119.300 0.011 0.000 2.693 96 C HA 0.809 5.269 4.460 -0.000 0.000 0.286 96 C C 1.141 176.151 174.990 0.034 0.000 1.277 96 C CA -1.836 57.186 59.018 0.007 0.000 1.705 96 C CB -1.832 25.894 27.740 -0.023 0.000 1.879 96 C HN 0.423 nan 8.230 nan 0.000 0.607 97 A N 1.288 124.155 122.820 0.079 0.000 2.548 97 A HA 0.224 4.544 4.320 -0.000 0.000 0.247 97 A C 1.348 178.965 177.584 0.055 0.000 1.067 97 A CA 0.298 52.402 52.037 0.110 0.000 0.757 97 A CB 0.124 19.220 19.000 0.161 0.000 0.996 97 A HN 0.740 nan 8.150 nan 0.000 0.504 98 Q N 0.506 120.331 119.800 0.041 0.000 2.143 98 Q HA -0.311 4.029 4.340 -0.000 0.000 0.261 98 Q C 0.388 176.407 176.000 0.031 0.000 1.076 98 Q CA 2.640 58.459 55.803 0.027 0.000 0.929 98 Q CB -0.345 28.394 28.738 0.002 0.000 1.005 98 Q HN 1.065 nan 8.270 nan 0.000 0.477 99 D N -2.314 118.102 120.400 0.028 0.000 2.553 99 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 99 D C 0.233 176.547 176.300 0.024 0.000 1.062 99 D CA -0.361 53.664 54.000 0.040 0.000 1.085 99 D CB 0.666 41.516 40.800 0.082 0.000 1.350 99 D HN 0.084 nan 8.370 nan 0.000 0.575 100 E N -0.697 119.521 120.200 0.030 0.000 2.216 100 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 100 E C 1.399 178.009 176.600 0.016 0.000 0.988 100 E CA 1.361 57.774 56.400 0.022 0.000 0.834 100 E CB -0.324 29.389 29.700 0.022 0.000 0.772 100 E HN 0.514 nan 8.360 nan 0.000 0.479 101 T N 0.697 115.266 114.554 0.026 0.000 2.737 101 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 101 T C 1.740 176.412 174.700 -0.047 0.000 1.038 101 T CA 1.198 63.312 62.100 0.024 0.000 1.144 101 T CB -0.197 68.717 68.868 0.076 0.000 0.866 101 T HN 0.140 nan 8.240 nan 0.000 0.434 102 L N 0.516 121.648 121.223 -0.151 0.000 2.141 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 102 L C 2.840 179.546 176.870 -0.274 0.000 1.094 102 L CA 1.050 55.636 54.840 -0.423 0.000 0.763 102 L CB -0.462 41.261 42.059 -0.560 0.000 0.908 102 L HN 0.182 nan 8.230 nan 0.000 0.437 103 R N 0.654 121.125 120.500 -0.047 0.000 2.083 103 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 103 R C 2.085 178.415 176.300 0.049 0.000 1.137 103 R CA 1.951 58.086 56.100 0.057 0.000 0.951 103 R CB -0.103 30.227 30.300 0.049 0.000 0.851 103 R HN 0.396 nan 8.270 nan 0.000 0.434 104 E N -0.647 119.565 120.200 0.021 0.000 2.106 104 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 104 E C 1.748 178.364 176.600 0.027 0.000 0.984 104 E CA 1.177 57.593 56.400 0.027 0.000 0.806 104 E CB -0.194 29.524 29.700 0.031 0.000 0.750 104 E HN 0.314 nan 8.360 nan 0.000 0.458 105 F N 0.785 120.638 119.950 -0.161 0.000 2.075 105 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 105 F C 1.783 177.524 175.800 -0.099 0.000 1.113 105 F CA 1.353 59.238 58.000 -0.191 0.000 1.218 105 F CB -0.180 38.609 39.000 -0.353 0.000 0.984 105 F HN -0.086 nan 8.300 nan 0.000 0.472 106 F N 0.709 120.665 119.950 0.011 0.000 2.186 106 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 106 F C 2.359 178.065 175.800 -0.156 0.000 1.090 106 F CA 1.312 59.272 58.000 -0.066 0.000 1.307 106 F CB -1.387 37.691 39.000 0.131 0.000 1.019 106 F HN -0.070 nan 8.300 nan 0.000 0.489 107 K N 0.765 121.213 120.400 0.080 0.000 2.032 107 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 107 K C 2.182 178.738 176.600 -0.074 0.000 1.048 107 K CA 1.455 57.747 56.287 0.009 0.000 0.927 107 K CB -0.763 31.748 32.500 0.018 0.000 0.712 107 K HN 0.124 nan 8.250 nan 0.000 0.441 108 A N 0.739 123.479 122.820 -0.133 0.000 1.930 108 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 108 A C 1.845 179.279 177.584 -0.251 0.000 1.175 108 A CA 1.421 53.360 52.037 -0.164 0.000 0.627 108 A CB -0.368 18.537 19.000 -0.159 0.000 0.815 108 A HN 0.139 nan 8.150 nan 0.000 0.443 109 K N 0.080 120.199 120.400 -0.468 0.000 2.057 109 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 109 K C 2.255 178.623 176.600 -0.386 0.000 1.049 109 K CA 1.309 57.221 56.287 -0.624 0.000 0.931 109 K CB -0.851 30.824 32.500 -1.375 0.000 0.714 109 K HN 0.445 nan 8.250 nan 0.000 0.440 110 A N 1.754 124.406 122.820 -0.278 0.000 1.908 110 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 110 A C 2.209 179.820 177.584 0.046 0.000 1.181 110 A CA 2.185 54.181 52.037 -0.067 0.000 0.627 110 A CB -0.361 18.629 19.000 -0.016 0.000 0.818 110 A HN 0.243 nan 8.150 nan 0.000 0.445 111 K N 0.287 120.691 120.400 0.006 0.000 2.057 111 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 111 K C 2.109 178.757 176.600 0.080 0.000 1.049 111 K CA 1.945 58.254 56.287 0.037 0.000 0.931 111 K CB -0.506 31.995 32.500 0.001 0.000 0.714 111 K HN 0.336 nan 8.250 nan 0.000 0.440 112 S N -0.261 115.481 115.700 0.071 0.000 2.382 112 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 112 S C 1.653 176.405 174.600 0.254 0.000 1.027 112 S CA 1.215 59.485 58.200 0.118 0.000 0.991 112 S CB -0.488 62.763 63.200 0.085 0.000 0.823 112 S HN 0.319 nan 8.310 nan 0.000 0.469 113 Y N 2.188 122.593 120.300 0.175 0.000 2.145 113 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 113 Y C 2.369 178.432 175.900 0.271 0.000 1.145 113 Y CA 1.111 59.386 58.100 0.292 0.000 1.148 113 Y CB -0.575 37.955 38.460 0.117 0.000 0.981 113 Y HN 0.179 nan 8.280 nan 0.000 0.507 114 D N 0.064 120.652 120.400 0.313 0.000 2.116 114 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 114 D C 1.964 178.373 176.300 0.182 0.000 0.998 114 D CA 1.665 55.802 54.000 0.228 0.000 0.836 114 D CB -0.256 40.630 40.800 0.142 0.000 0.951 114 D HN 0.488 nan 8.370 nan 0.000 0.449 115 E N -0.684 119.600 120.200 0.141 0.000 2.051 115 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 115 E C 2.054 178.690 176.600 0.060 0.000 0.991 115 E CA 0.664 57.111 56.400 0.080 0.000 0.799 115 E CB -0.208 29.521 29.700 0.050 0.000 0.748 115 E HN 0.319 nan 8.360 nan 0.000 0.449 116 Y N 2.157 122.446 120.300 -0.019 0.000 2.224 116 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 116 Y C 1.686 177.569 175.900 -0.028 0.000 1.146 116 Y CA 1.386 59.421 58.100 -0.108 0.000 1.182 116 Y CB -0.127 38.205 38.460 -0.214 0.000 0.983 116 Y HN -0.014 nan 8.280 nan 0.000 0.524 117 N N 0.781 119.505 118.700 0.040 0.000 2.520 117 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 117 N C 1.433 176.960 175.510 0.028 0.000 1.068 117 N CA 1.217 54.338 53.050 0.118 0.000 0.911 117 N CB -0.283 38.457 38.487 0.421 0.000 0.961 117 N HN 0.577 nan 8.380 nan 0.000 0.446 118 E N -0.276 119.933 120.200 0.015 0.000 2.171 118 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 118 E C 1.654 178.198 176.600 -0.093 0.000 0.997 118 E CA 1.200 57.627 56.400 0.045 0.000 0.810 118 E CB -0.128 29.568 29.700 -0.007 0.000 0.738 118 E HN 0.231 nan 8.360 nan 0.000 0.467 119 T N -0.526 113.816 114.554 -0.353 0.000 2.759 119 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 119 T C 1.317 175.893 174.700 -0.207 0.000 1.042 119 T CA 1.248 63.103 62.100 -0.408 0.000 1.140 119 T CB -0.175 68.254 68.868 -0.732 0.000 0.864 119 T HN 0.211 nan 8.240 nan 0.000 0.455 120 Y N 0.466 120.708 120.300 -0.095 0.000 2.263 120 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 120 Y C 2.737 178.708 175.900 0.119 0.000 1.130 120 Y CA 0.934 59.035 58.100 0.002 0.000 1.179 120 Y CB -0.597 37.710 38.460 -0.255 0.000 0.998 120 Y HN 0.390 nan 8.280 nan 0.000 0.532 121 H N -0.308 118.964 119.070 0.336 0.000 2.357 121 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 121 H C 1.769 177.109 175.328 0.020 0.000 1.082 121 H CA 1.676 57.843 56.048 0.197 0.000 1.342 121 H CB -0.056 29.779 29.762 0.121 0.000 1.389 121 H HN 0.490 nan 8.280 nan 0.000 0.511 122 Q N -0.623 119.211 119.800 0.057 0.000 2.159 122 Q HA 0.015 4.355 4.340 -0.000 0.000 0.194 122 Q C 2.219 178.002 176.000 -0.363 0.000 0.968 122 Q CA 1.121 56.848 55.803 -0.127 0.000 0.837 122 Q CB 0.288 28.984 28.738 -0.069 0.000 0.920 122 Q HN 0.246 nan 8.270 nan 0.000 0.485 123 T N -0.182 114.233 114.554 -0.231 0.000 2.812 123 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 123 T C 0.819 175.238 174.700 -0.469 0.000 1.042 123 T CA 0.955 62.864 62.100 -0.319 0.000 1.140 123 T CB -0.180 68.573 68.868 -0.193 0.000 0.870 123 T HN 0.343 nan 8.240 nan 0.000 0.445 124 W N 0.775 122.021 121.300 -0.090 0.000 3.278 124 W HA 0.275 4.935 4.660 -0.000 0.000 0.308 124 W C 0.393 177.026 176.519 0.190 0.000 1.253 124 W CA -0.407 57.005 57.345 0.112 0.000 1.759 124 W CB -0.118 29.459 29.460 0.195 0.000 1.093 124 W HN 0.375 nan 8.180 nan 0.000 0.648 125 H N -0.797 118.438 119.070 0.275 0.000 2.862 125 H HA -0.159 4.397 4.556 -0.000 0.000 0.290 125 H C -0.277 175.218 175.328 0.278 0.000 1.211 125 H CA 0.995 57.178 56.048 0.224 0.000 1.140 125 H CB -2.099 27.745 29.762 0.138 0.000 1.341 125 H HN 0.146 nan 8.280 nan 0.000 0.392 126 L N 0.570 122.046 121.223 0.422 0.000 2.275 126 L HA 0.321 4.661 4.340 -0.000 0.000 0.288 126 L C 1.800 178.952 176.870 0.471 0.000 1.046 126 L CA -0.207 54.894 54.840 0.436 0.000 0.805 126 L CB 1.782 44.124 42.059 0.472 0.000 1.193 126 L HN 0.036 nan 8.230 nan 0.000 0.426 127 R N 2.247 122.939 120.500 0.321 0.000 2.080 127 R HA 0.049 4.389 4.340 -0.000 0.000 0.222 127 R C -0.058 176.266 176.300 0.040 0.000 1.107 127 R CA 0.998 57.219 56.100 0.202 0.000 0.980 127 R CB 0.542 30.906 30.300 0.106 0.000 0.879 127 R HN 0.875 nan 8.270 nan 0.000 0.439 128 E N -3.755 116.443 120.200 -0.003 0.000 2.403 128 E HA 0.194 4.544 4.350 -0.000 0.000 0.280 128 E C -0.487 176.178 176.600 0.109 0.000 1.101 128 E CA -0.085 56.172 56.400 -0.238 0.000 0.856 128 E CB 0.523 30.141 29.700 -0.137 0.000 1.303 128 E HN -0.047 nan 8.360 nan 0.000 0.441 129 A N 1.239 124.146 122.820 0.144 0.000 1.933 129 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 129 A C 2.155 179.904 177.584 0.275 0.000 1.175 129 A CA 2.543 54.757 52.037 0.295 0.000 0.628 129 A CB -1.002 18.002 19.000 0.007 0.000 0.814 129 A HN 0.766 nan 8.150 nan 0.000 0.444 130 S N -0.674 115.112 115.700 0.142 0.000 2.474 130 S HA 0.064 4.534 4.470 -0.000 0.000 0.235 130 S C 1.695 176.365 174.600 0.118 0.000 0.997 130 S CA 1.080 59.352 58.200 0.120 0.000 0.949 130 S CB -0.711 62.525 63.200 0.059 0.000 0.766 130 S HN 0.678 nan 8.310 nan 0.000 0.517 131 G N 0.754 109.633 108.800 0.133 0.000 2.920 131 G HA2 0.398 4.358 3.960 -0.000 0.000 0.208 131 G HA3 0.398 4.358 3.960 -0.000 0.000 0.208 131 G C 0.255 175.237 174.900 0.136 0.000 1.159 131 G CA -0.224 44.950 45.100 0.123 0.000 0.784 131 G HN 0.473 nan 8.290 nan 0.000 0.535 132 L N 0.159 121.481 121.223 0.165 0.000 2.322 132 L HA 0.565 4.905 4.340 -0.000 0.000 0.269 132 L C -0.462 176.424 176.870 0.026 0.000 1.012 132 L CA -1.067 53.843 54.840 0.117 0.000 0.815 132 L CB 2.387 44.550 42.059 0.174 0.000 1.295 132 L HN -0.144 nan 8.230 nan 0.000 0.438 133 I N 3.346 123.889 120.570 -0.046 0.000 2.388 133 I HA 0.258 4.428 4.170 -0.000 0.000 0.281 133 I C -1.928 174.057 176.117 -0.219 0.000 1.046 133 I CA -1.624 59.612 61.300 -0.106 0.000 1.187 133 I CB 1.097 39.065 38.000 -0.054 0.000 1.351 133 I HN 0.370 nan 8.210 nan 0.000 0.472 134 P HA 0.169 nan 4.420 nan 0.000 0.274 134 P C 0.291 177.425 177.300 -0.276 0.000 1.231 134 P CA -0.073 62.691 63.100 -0.560 0.000 0.790 134 P CB 0.887 31.892 31.700 -1.158 0.000 0.951 135 G N 0.853 109.537 108.800 -0.194 0.000 2.636 135 G HA2 0.112 4.072 3.960 -0.000 0.000 0.246 135 G HA3 0.112 4.072 3.960 -0.000 0.000 0.246 135 G C 1.019 175.862 174.900 -0.096 0.000 1.216 135 G CA -0.204 44.828 45.100 -0.113 0.000 0.854 135 G HN 0.470 nan 8.290 nan 0.000 0.572 136 T N 0.491 115.014 114.554 -0.051 0.000 2.684 136 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 136 T C 1.913 176.620 174.700 0.011 0.000 1.036 136 T CA 1.811 63.899 62.100 -0.020 0.000 1.148 136 T CB -0.202 68.663 68.868 -0.005 0.000 0.863 136 T HN 0.518 nan 8.240 nan 0.000 0.436 137 D N 0.619 121.033 120.400 0.023 0.000 2.097 137 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 137 D C 2.058 178.397 176.300 0.066 0.000 0.984 137 D CA 0.659 54.706 54.000 0.080 0.000 0.826 137 D CB -0.389 40.449 40.800 0.063 0.000 0.973 137 D HN 0.248 nan 8.370 nan 0.000 0.460 138 I N 0.848 121.439 120.570 0.035 0.000 2.315 138 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 138 I C 2.067 178.259 176.117 0.124 0.000 1.117 138 I CA 1.213 62.570 61.300 0.095 0.000 1.404 138 I CB -0.051 37.974 38.000 0.041 0.000 1.071 138 I HN -0.205 nan 8.210 nan 0.000 0.419 139 K N 0.935 121.350 120.400 0.025 0.000 2.032 139 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 139 K C 1.703 178.331 176.600 0.046 0.000 1.048 139 K CA 2.164 58.489 56.287 0.063 0.000 0.927 139 K CB -0.589 31.890 32.500 -0.035 0.000 0.712 139 K HN 0.299 nan 8.250 nan 0.000 0.441 140 D N -0.746 119.645 120.400 -0.015 0.000 2.117 140 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 140 D C 1.737 177.816 176.300 -0.369 0.000 0.987 140 D CA 0.960 54.906 54.000 -0.090 0.000 0.829 140 D CB -0.409 40.412 40.800 0.035 0.000 0.961 140 D HN 0.228 nan 8.370 nan 0.000 0.460 141 Y N 1.743 121.591 120.300 -0.752 0.000 2.114 141 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 141 Y C 2.280 178.082 175.900 -0.163 0.000 1.143 141 Y CA 1.159 58.803 58.100 -0.761 0.000 1.135 141 Y CB -0.895 37.318 38.460 -0.412 0.000 0.980 141 Y HN -0.054 nan 8.280 nan 0.000 0.499 142 A N 0.149 122.976 122.820 0.012 0.000 1.908 142 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 142 A C 2.024 179.559 177.584 -0.080 0.000 1.181 142 A CA 1.976 53.945 52.037 -0.114 0.000 0.627 142 A CB -0.845 18.133 19.000 -0.038 0.000 0.818 142 A HN 0.476 nan 8.150 nan 0.000 0.445 143 D N -1.770 118.632 120.400 0.003 0.000 2.149 143 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 143 D C 1.650 178.000 176.300 0.084 0.000 0.990 143 D CA 1.482 55.499 54.000 0.029 0.000 0.839 143 D CB -0.404 40.426 40.800 0.050 0.000 0.948 143 D HN 0.597 nan 8.370 nan 0.000 0.460 144 Y N 1.831 122.125 120.300 -0.010 0.000 2.200 144 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 144 Y C 2.037 177.995 175.900 0.098 0.000 1.137 144 Y CA 1.528 59.684 58.100 0.095 0.000 1.163 144 Y CB -0.093 38.450 38.460 0.138 0.000 0.988 144 Y HN -0.012 nan 8.280 nan 0.000 0.518 145 E N -0.230 119.933 120.200 -0.061 0.000 2.110 145 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 145 E C 2.341 178.767 176.600 -0.291 0.000 0.988 145 E CA 0.939 57.196 56.400 -0.238 0.000 0.804 145 E CB -0.312 29.205 29.700 -0.305 0.000 0.745 145 E HN 0.550 nan 8.360 nan 0.000 0.458 146 A N 0.937 123.627 122.820 -0.216 0.000 1.933 146 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 146 A C 2.039 179.530 177.584 -0.156 0.000 1.175 146 A CA 1.356 53.274 52.037 -0.197 0.000 0.628 146 A CB -0.705 18.212 19.000 -0.138 0.000 0.814 146 A HN 0.422 nan 8.150 nan 0.000 0.444 147 Y N 0.776 120.951 120.300 -0.209 0.000 2.145 147 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 147 Y C 2.256 178.010 175.900 -0.242 0.000 1.145 147 Y CA 1.939 59.925 58.100 -0.191 0.000 1.148 147 Y CB -0.562 37.806 38.460 -0.154 0.000 0.981 147 Y HN 0.050 nan 8.280 nan 0.000 0.507 148 V N 0.934 120.518 119.914 -0.550 0.000 2.287 148 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 148 V C 2.772 178.607 176.094 -0.432 0.000 1.053 148 V CA 2.071 64.030 62.300 -0.568 0.000 1.027 148 V CB -1.750 29.816 31.823 -0.429 0.000 0.646 148 V HN 0.592 nan 8.190 nan 0.000 0.447 149 A N 0.223 122.810 122.820 -0.388 0.000 1.908 149 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 149 A C 2.302 179.709 177.584 -0.295 0.000 1.181 149 A CA 2.143 53.957 52.037 -0.371 0.000 0.627 149 A CB -0.971 17.788 19.000 -0.402 0.000 0.818 149 A HN 0.578 nan 8.150 nan 0.000 0.445 150 G N -2.439 106.195 108.800 -0.277 0.000 2.796 150 G HA2 0.236 4.196 3.960 -0.000 0.000 0.210 150 G HA3 0.236 4.196 3.960 -0.000 0.000 0.210 150 G C 1.285 176.061 174.900 -0.207 0.000 1.146 150 G CA 1.045 46.022 45.100 -0.204 0.000 0.779 150 G HN 0.489 nan 8.290 nan 0.000 0.535 151 S N -0.562 114.938 115.700 -0.333 0.000 2.589 151 S HA 0.413 4.883 4.470 -0.000 0.000 0.235 151 S C 0.469 174.881 174.600 -0.314 0.000 1.051 151 S CA -0.360 57.641 58.200 -0.331 0.000 0.978 151 S CB 0.481 63.403 63.200 -0.463 0.000 0.929 151 S HN 0.103 nan 8.310 nan 0.000 0.523 152 L N 1.146 122.171 121.223 -0.330 0.000 2.313 152 L HA 0.750 5.090 4.340 -0.000 0.000 0.268 152 L C 0.350 177.227 176.870 0.012 0.000 1.010 152 L CA -1.273 53.475 54.840 -0.154 0.000 0.814 152 L CB 0.801 42.727 42.059 -0.220 0.000 1.304 152 L HN 0.084 nan 8.230 nan 0.000 0.441 153 A N 0.528 123.457 122.820 0.182 0.000 2.520 153 A HA 0.129 4.449 4.320 -0.000 0.000 0.235 153 A C 1.294 178.917 177.584 0.065 0.000 1.065 153 A CA 0.121 52.229 52.037 0.118 0.000 0.764 153 A CB 0.211 19.280 19.000 0.115 0.000 1.002 153 A HN 0.843 nan 8.150 nan 0.000 0.502 154 S N 2.202 117.912 115.700 0.015 0.000 2.372 154 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 154 S C -0.627 174.021 174.600 0.080 0.000 1.044 154 S CA 2.249 60.493 58.200 0.074 0.000 1.050 154 S CB -1.231 62.035 63.200 0.111 0.000 0.901 154 S HN 0.769 nan 8.310 nan 0.000 0.447 155 P HA 0.001 nan 4.420 nan 0.000 0.222 155 P C 0.139 177.394 177.300 -0.076 0.000 1.147 155 P CA 0.718 63.728 63.100 -0.151 0.000 0.790 155 P CB -0.078 31.472 31.700 -0.250 0.000 0.780 159 V N 1.033 121.115 119.914 0.280 0.000 2.307 159 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 159 V C 1.603 177.918 176.094 0.370 0.000 1.045 159 V CA 2.165 64.681 62.300 0.359 0.000 1.024 159 V CB -0.480 31.566 31.823 0.372 0.000 0.651 159 V HN 0.488 nan 8.190 nan 0.000 0.449 163 P HA -0.191 nan 4.420 nan 0.000 0.215 163 P C 1.704 179.222 177.300 0.363 0.000 1.157 163 P CA 2.297 65.493 63.100 0.159 0.000 0.874 163 P CB -0.208 31.427 31.700 -0.108 0.000 0.790 164 C N -1.084 118.427 119.300 0.351 0.000 2.432 164 C HA -0.007 4.453 4.460 -0.000 0.000 0.280 164 C C 2.270 177.398 174.990 0.230 0.000 1.353 164 C CA 0.439 59.642 59.018 0.309 0.000 1.766 164 C CB -1.754 26.104 27.740 0.197 0.000 1.924 164 C HN 0.206 nan 8.230 nan 0.000 0.509 165 E N -0.862 119.516 120.200 0.297 0.000 2.158 165 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 165 E C 1.684 178.475 176.600 0.318 0.000 0.982 165 E CA 1.159 57.742 56.400 0.304 0.000 0.823 165 E CB -0.246 29.659 29.700 0.343 0.000 0.766 165 E HN 0.878 nan 8.360 nan 0.000 0.468 166 Y N 0.536 120.976 120.300 0.233 0.000 2.441 166 Y HA 0.010 4.560 4.550 -0.000 0.000 0.288 166 Y C 1.993 178.013 175.900 0.200 0.000 1.118 166 Y CA 0.201 58.384 58.100 0.137 0.000 1.215 166 Y CB 0.090 38.555 38.460 0.009 0.000 1.118 166 Y HN -0.038 nan 8.280 nan 0.000 0.547 167 L N -0.735 120.710 121.223 0.370 0.000 2.046 167 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 167 L C 1.620 178.778 176.870 0.480 0.000 1.077 167 L CA 1.920 57.028 54.840 0.448 0.000 0.747 167 L CB -0.870 41.537 42.059 0.579 0.000 0.896 167 L HN 0.271 nan 8.230 nan 0.000 0.432 168 W N 0.371 121.822 121.300 0.251 0.000 2.378 168 W HA -0.037 4.623 4.660 -0.000 0.000 0.313 168 W C -0.172 176.438 176.519 0.152 0.000 1.197 168 W CA 1.288 58.810 57.345 0.296 0.000 1.304 168 W CB -2.358 27.263 29.460 0.269 0.000 1.148 168 W HN 0.202 nan 8.180 nan 0.000 0.494 169 P HA -0.223 nan 4.420 nan 0.000 0.216 169 P C 1.369 178.699 177.300 0.052 0.000 1.150 169 P CA 1.897 65.041 63.100 0.074 0.000 0.837 169 P CB -0.449 31.227 31.700 -0.040 0.000 0.786 170 W N 0.536 121.684 121.300 -0.255 0.000 2.335 170 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 170 W C 1.939 178.470 176.519 0.020 0.000 1.213 170 W CA 1.308 58.528 57.345 -0.208 0.000 1.274 170 W CB -0.655 28.560 29.460 -0.407 0.000 1.148 170 W HN -0.248 nan 8.180 nan 0.000 0.498 171 I N 0.881 121.606 120.570 0.257 0.000 2.226 171 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 171 I C 2.500 178.624 176.117 0.012 0.000 1.100 171 I CA 1.821 63.093 61.300 -0.046 0.000 1.374 171 I CB -2.051 35.741 38.000 -0.346 0.000 1.057 171 I HN 0.144 nan 8.210 nan 0.000 0.413 172 A N 1.043 124.003 122.820 0.234 0.000 1.898 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 172 A C 2.044 179.696 177.584 0.113 0.000 1.181 172 A CA 1.641 53.853 52.037 0.292 0.000 0.620 172 A CB -0.606 18.547 19.000 0.255 0.000 0.819 172 A HN 0.418 nan 8.150 nan 0.000 0.442 173 N N -1.145 117.567 118.700 0.020 0.000 2.244 173 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 173 N C 1.350 176.802 175.510 -0.096 0.000 1.016 173 N CA 1.179 54.205 53.050 -0.040 0.000 0.866 173 N CB -0.533 37.920 38.487 -0.056 0.000 0.980 173 N HN 0.548 nan 8.380 nan 0.000 0.430 174 F N 1.410 121.168 119.950 -0.319 0.000 2.113 174 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 174 F C 1.872 177.624 175.800 -0.081 0.000 1.103 174 F CA 1.044 58.850 58.000 -0.322 0.000 1.248 174 F CB -0.166 38.459 39.000 -0.624 0.000 0.999 174 F HN -0.088 nan 8.300 nan 0.000 0.475 175 L N -0.125 121.211 121.223 0.189 0.000 2.492 175 L HA -0.080 4.260 4.340 -0.000 0.000 0.223 175 L C 1.960 178.907 176.870 0.130 0.000 1.132 175 L CA 0.572 55.536 54.840 0.208 0.000 0.850 175 L CB -0.766 41.366 42.059 0.123 0.000 0.966 175 L HN 0.162 nan 8.230 nan 0.000 0.454 176 D N 1.247 121.680 120.400 0.055 0.000 2.127 176 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 176 D C 1.993 178.274 176.300 -0.032 0.000 1.000 176 D CA 1.851 55.862 54.000 0.018 0.000 0.839 176 D CB -0.059 40.735 40.800 -0.010 0.000 0.955 176 D HN 0.250 nan 8.370 nan 0.000 0.446 177 G N -2.158 106.572 108.800 -0.118 0.000 2.776 177 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 177 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 177 G C 0.862 175.551 174.900 -0.352 0.000 1.145 177 G CA 0.182 45.138 45.100 -0.241 0.000 0.791 177 G HN 0.337 nan 8.290 nan 0.000 0.530 178 Y N 0.160 120.401 120.300 -0.098 0.000 2.458 178 Y HA 0.245 4.795 4.550 -0.000 0.000 0.256 178 Y C 0.746 176.623 175.900 -0.037 0.000 1.159 178 Y CA 0.080 58.143 58.100 -0.062 0.000 1.261 178 Y CB 0.872 39.307 38.460 -0.041 0.000 1.119 178 Y HN -0.045 nan 8.280 nan 0.000 0.524 179 T N 2.796 117.396 114.554 0.076 0.000 2.912 179 T HA 0.310 4.660 4.350 -0.000 0.000 0.326 179 T C -2.711 171.998 174.700 0.015 0.000 1.080 179 T CA -1.694 60.435 62.100 0.048 0.000 1.000 179 T CB 1.186 70.084 68.868 0.051 0.000 1.008 179 T HN -0.224 nan 8.240 nan 0.000 0.473 180 P HA 0.058 nan 4.420 nan 0.000 0.266 180 P C 1.354 178.654 177.300 -0.001 0.000 1.195 180 P CA -0.099 62.999 63.100 -0.004 0.000 0.768 180 P CB 0.451 32.150 31.700 -0.002 0.000 0.838 181 T N -1.880 112.672 114.554 -0.003 0.000 2.962 181 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 181 T C 1.075 175.778 174.700 0.005 0.000 1.088 181 T CA 1.125 63.227 62.100 0.003 0.000 1.127 181 T CB -0.594 68.276 68.868 0.004 0.000 0.883 181 T HN 0.267 nan 8.240 nan 0.000 0.493 182 N N 1.960 120.661 118.700 0.001 0.000 2.322 182 N HA 0.133 4.873 4.740 -0.000 0.000 0.194 182 N C 0.402 175.910 175.510 -0.003 0.000 1.126 182 N CA 0.161 53.212 53.050 0.001 0.000 0.845 182 N CB 0.400 38.887 38.487 -0.001 0.000 0.976 182 N HN 0.691 nan 8.380 nan 0.000 0.475 183 S N -0.304 115.394 115.700 -0.003 0.000 2.652 183 S HA 0.227 4.697 4.470 -0.000 0.000 0.270 183 S C 1.260 175.846 174.600 -0.023 0.000 1.243 183 S CA -0.669 57.528 58.200 -0.004 0.000 0.999 183 S CB 1.605 64.811 63.200 0.009 0.000 0.973 183 S HN 0.018 nan 8.310 nan 0.000 0.544 184 L N 0.439 121.634 121.223 -0.046 0.000 2.141 184 L HA 0.153 4.493 4.340 -0.000 0.000 0.209 184 L C 1.027 177.733 176.870 -0.272 0.000 1.094 184 L CA 1.643 56.387 54.840 -0.161 0.000 0.763 184 L CB -0.642 41.263 42.059 -0.257 0.000 0.908 184 L HN 0.838 nan 8.230 nan 0.000 0.437 185 Y N -1.944 118.262 120.300 -0.157 0.000 2.571 185 Y HA 0.166 4.716 4.550 -0.000 0.000 0.275 185 Y C 2.066 177.638 175.900 -0.546 0.000 1.179 185 Y CA -0.241 57.572 58.100 -0.478 0.000 1.242 185 Y CB -0.103 38.079 38.460 -0.463 0.000 1.126 185 Y HN 0.070 nan 8.280 nan 0.000 0.524 186 R N 1.338 121.743 120.500 -0.158 0.000 2.139 186 R HA -0.234 4.106 4.340 -0.000 0.000 0.243 186 R C 1.744 177.946 176.300 -0.164 0.000 1.145 186 R CA 2.117 58.159 56.100 -0.096 0.000 0.976 186 R CB -1.193 29.096 30.300 -0.019 0.000 0.866 186 R HN 0.462 nan 8.270 nan 0.000 0.449 187 F N -2.266 117.584 119.950 -0.167 0.000 2.192 187 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 187 F C 1.944 177.428 175.800 -0.526 0.000 1.079 187 F CA 0.850 58.578 58.000 -0.454 0.000 1.303 187 F CB -1.224 37.322 39.000 -0.757 0.000 1.024 187 F HN 0.074 nan 8.300 nan 0.000 0.494 188 W N 1.476 122.119 121.300 -1.096 0.000 2.358 188 W HA -0.140 4.520 4.660 -0.000 0.000 0.303 188 W C 2.132 178.611 176.519 -0.066 0.000 1.208 188 W CA 1.753 58.830 57.345 -0.447 0.000 1.274 188 W CB -0.068 29.177 29.460 -0.360 0.000 1.138 188 W HN -0.022 nan 8.180 nan 0.000 0.515 189 I N 0.626 121.319 120.570 0.206 0.000 2.179 189 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 189 I C 2.215 178.393 176.117 0.101 0.000 1.088 189 I CA 1.588 63.007 61.300 0.199 0.000 1.357 189 I CB -1.681 36.400 38.000 0.135 0.000 1.051 189 I HN 0.049 nan 8.210 nan 0.000 0.409 190 E N -0.193 120.053 120.200 0.076 0.000 2.110 190 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 190 E C 2.153 178.918 176.600 0.274 0.000 0.988 190 E CA 1.099 57.587 56.400 0.148 0.000 0.804 190 E CB -0.308 29.491 29.700 0.166 0.000 0.745 190 E HN 0.533 nan 8.360 nan 0.000 0.458 191 W N 1.123 122.453 121.300 0.049 0.000 2.518 191 W HA 0.074 4.734 4.660 -0.000 0.000 0.273 191 W C 1.668 178.118 176.519 -0.116 0.000 1.247 191 W CA 0.200 57.544 57.345 -0.001 0.000 1.288 191 W CB -0.617 28.882 29.460 0.065 0.000 1.107 191 W HN 0.107 nan 8.180 nan 0.000 0.586 192 N N -1.066 117.648 118.700 0.024 0.000 2.348 192 N HA 0.067 4.807 4.740 -0.000 0.000 0.183 192 N C 1.130 176.627 175.510 -0.020 0.000 1.094 192 N CA 0.548 53.537 53.050 -0.102 0.000 0.885 192 N CB 0.609 38.833 38.487 -0.438 0.000 1.065 192 N HN -0.047 nan 8.380 nan 0.000 0.472 193 G N -0.488 108.327 108.800 0.026 0.000 2.525 193 G HA2 0.518 4.478 3.960 -0.000 0.000 0.287 193 G HA3 0.518 4.478 3.960 -0.000 0.000 0.287 193 G C 0.446 175.362 174.900 0.028 0.000 1.350 193 G CA 0.345 45.468 45.100 0.039 0.000 1.039 193 G HN 0.339 nan 8.290 nan 0.000 0.513 194 G N -1.962 106.855 108.800 0.029 0.000 2.627 194 G HA2 0.064 4.024 3.960 -0.000 0.000 0.214 194 G HA3 0.064 4.024 3.960 -0.000 0.000 0.214 194 G C -0.023 174.891 174.900 0.023 0.000 1.331 194 G CA -0.100 45.018 45.100 0.030 0.000 0.891 194 G HN 1.189 nan 8.290 nan 0.000 0.539 195 T N 3.468 118.041 114.554 0.032 0.000 2.799 195 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 195 T C -1.716 172.942 174.700 -0.070 0.000 0.947 195 T CA 0.230 62.351 62.100 0.035 0.000 1.141 195 T CB 1.373 70.296 68.868 0.092 0.000 0.891 195 T HN 0.553 nan 8.240 nan 0.000 0.533 196 P HA 0.202 nan 4.420 nan 0.000 0.220 196 P C 0.554 177.585 177.300 -0.449 0.000 1.806 196 P CA -0.326 62.595 63.100 -0.298 0.000 0.976 196 P CB 0.033 31.574 31.700 -0.265 0.000 1.952 197 N N 1.290 119.879 118.700 -0.185 0.000 2.166 197 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 197 N C 2.066 177.584 175.510 0.015 0.000 1.019 197 N CA 1.696 54.725 53.050 -0.035 0.000 0.856 197 N CB -0.557 37.948 38.487 0.030 0.000 0.993 197 N HN 0.345 nan 8.380 nan 0.000 0.426 198 G N 0.811 109.618 108.800 0.013 0.000 2.421 198 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 198 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 198 G C 1.694 176.690 174.900 0.160 0.000 1.171 198 G CA 1.187 46.345 45.100 0.096 0.000 0.775 198 G HN 0.433 nan 8.290 nan 0.000 0.543 199 A N 0.062 122.966 122.820 0.139 0.000 1.902 199 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 199 A C 2.280 179.963 177.584 0.165 0.000 1.181 199 A CA 1.622 53.815 52.037 0.261 0.000 0.623 199 A CB -0.629 18.607 19.000 0.394 0.000 0.818 199 A HN 0.356 nan 8.150 nan 0.000 0.443 200 Y N 0.076 120.329 120.300 -0.078 0.000 2.145 200 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 200 Y C 1.821 177.605 175.900 -0.193 0.000 1.145 200 Y CA 0.512 58.405 58.100 -0.345 0.000 1.148 200 Y CB -1.184 37.151 38.460 -0.208 0.000 0.981 200 Y HN 0.499 nan 8.280 nan 0.000 0.507 207 E N 0.531 120.740 120.200 0.016 0.000 2.160 207 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 207 E C 1.753 178.326 176.600 -0.045 0.000 0.991 207 E CA 2.060 58.457 56.400 -0.006 0.000 0.810 207 E CB -0.060 29.627 29.700 -0.023 0.000 0.742 207 E HN 0.693 nan 8.360 nan 0.000 0.466 208 Q N -1.508 118.244 119.800 -0.080 0.000 2.437 208 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 208 Q C 0.598 176.313 176.000 -0.475 0.000 0.972 208 Q CA 0.847 56.499 55.803 -0.250 0.000 0.903 208 Q CB 0.101 28.663 28.738 -0.294 0.000 0.967 208 Q HN 0.450 nan 8.270 nan 0.000 0.486 209 Y N -1.347 118.896 120.300 -0.096 0.000 2.557 209 Y HA 0.211 4.761 4.550 -0.000 0.000 0.247 209 Y C 1.780 177.628 175.900 -0.087 0.000 1.164 209 Y CA -0.500 57.543 58.100 -0.096 0.000 1.218 209 Y CB 0.396 38.784 38.460 -0.119 0.000 1.210 209 Y HN -0.049 nan 8.280 nan 0.000 0.529 210 R N 1.419 121.929 120.500 0.016 0.000 2.091 210 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 210 R C 1.613 177.913 176.300 -0.001 0.000 1.136 210 R CA 2.301 58.406 56.100 0.008 0.000 0.959 210 R CB -0.209 30.092 30.300 0.002 0.000 0.856 210 R HN 0.421 nan 8.270 nan 0.000 0.437 211 D N -0.154 120.235 120.400 -0.018 0.000 2.310 211 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 211 D C 0.681 176.980 176.300 -0.002 0.000 0.965 211 D CA 0.853 54.845 54.000 -0.014 0.000 0.879 211 D CB -0.023 40.758 40.800 -0.031 0.000 0.921 211 D HN 0.150 nan 8.370 nan 0.000 0.510 212 K N 0.502 120.905 120.400 0.005 0.000 2.374 212 K HA 0.257 4.577 4.320 -0.000 0.000 0.196 212 K C 1.053 177.642 176.600 -0.017 0.000 1.023 212 K CA -0.109 56.187 56.287 0.016 0.000 1.103 212 K CB 0.823 33.365 32.500 0.070 0.000 0.848 212 K HN 0.514 nan 8.250 nan 0.000 0.528 213 I N -2.832 117.717 120.570 -0.035 0.000 3.002 213 I HA 0.415 4.585 4.170 -0.000 0.000 0.310 213 I C -0.773 175.391 176.117 0.077 0.000 1.087 213 I CA -1.188 60.080 61.300 -0.052 0.000 1.017 213 I CB 1.915 39.722 38.000 -0.321 0.000 1.226 213 I HN -0.328 nan 8.210 nan 0.000 0.443 214 D N 2.468 122.994 120.400 0.209 0.000 2.316 214 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 214 D C 0.598 177.020 176.300 0.203 0.000 1.171 214 D CA 0.121 54.234 54.000 0.189 0.000 0.856 214 D CB 1.329 42.247 40.800 0.197 0.000 1.090 214 D HN 0.634 nan 8.370 nan 0.000 0.476 215 E N 2.190 122.466 120.200 0.126 0.000 2.208 215 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 215 E C 0.696 177.359 176.600 0.105 0.000 0.988 215 E CA 0.612 57.079 56.400 0.111 0.000 0.828 215 E CB 0.343 30.084 29.700 0.067 0.000 0.763 215 E HN 0.522 nan 8.360 nan 0.000 0.478 216 D N 0.884 121.338 120.400 0.090 0.000 2.117 216 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 216 D C 1.857 178.207 176.300 0.084 0.000 0.987 216 D CA 1.096 55.139 54.000 0.072 0.000 0.829 216 D CB -0.052 40.780 40.800 0.055 0.000 0.961 216 D HN -0.049 nan 8.370 nan 0.000 0.460 217 K N 1.181 121.642 120.400 0.102 0.000 2.057 217 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 217 K C 1.818 178.484 176.600 0.110 0.000 1.050 217 K CA 1.374 57.697 56.287 0.060 0.000 0.935 217 K CB -0.531 31.962 32.500 -0.011 0.000 0.715 217 K HN 0.001 nan 8.250 nan 0.000 0.439 218 A N 0.173 123.141 122.820 0.247 0.000 1.908 218 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 218 A C 2.327 180.044 177.584 0.221 0.000 1.181 218 A CA 1.886 54.102 52.037 0.299 0.000 0.627 218 A CB -0.833 18.339 19.000 0.285 0.000 0.818 218 A HN 0.128 nan 8.150 nan 0.000 0.445 219 V N 0.171 120.173 119.914 0.146 0.000 2.295 219 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 219 V C 2.578 178.764 176.094 0.153 0.000 1.049 219 V CA 2.391 64.762 62.300 0.119 0.000 1.024 219 V CB -0.703 31.156 31.823 0.061 0.000 0.648 219 V HN 0.828 nan 8.190 nan 0.000 0.447 220 E N 0.071 120.343 120.200 0.120 0.000 2.051 220 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 220 E C 2.206 178.901 176.600 0.158 0.000 0.991 220 E CA 1.828 58.289 56.400 0.102 0.000 0.799 220 E CB -0.194 29.548 29.700 0.071 0.000 0.748 220 E HN 0.615 nan 8.360 nan 0.000 0.449 221 I N 0.204 120.906 120.570 0.221 0.000 2.179 221 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 221 I C 2.333 178.661 176.117 0.352 0.000 1.088 221 I CA 1.052 62.553 61.300 0.334 0.000 1.357 221 I CB -0.321 37.843 38.000 0.274 0.000 1.051 221 I HN 0.178 nan 8.210 nan 0.000 0.409 222 F N 2.071 122.127 119.950 0.177 0.000 2.102 222 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 222 F C 2.328 178.188 175.800 0.100 0.000 1.105 222 F CA 1.743 59.836 58.000 0.155 0.000 1.239 222 F CB -0.286 38.781 39.000 0.112 0.000 0.991 222 F HN 0.080 nan 8.300 nan 0.000 0.474 223 N N -0.280 118.567 118.700 0.245 0.000 2.166 223 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 223 N C 1.795 177.263 175.510 -0.070 0.000 1.019 223 N CA 1.849 54.943 53.050 0.072 0.000 0.856 223 N CB -0.941 37.577 38.487 0.052 0.000 0.993 223 N HN 0.278 nan 8.380 nan 0.000 0.426 224 T N 1.087 115.600 114.554 -0.068 0.000 2.708 224 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 224 T C 1.145 175.734 174.700 -0.184 0.000 1.037 224 T CA 1.140 63.103 62.100 -0.229 0.000 1.146 224 T CB -0.367 68.299 68.868 -0.337 0.000 0.865 224 T HN 0.370 nan 8.240 nan 0.000 0.435 228 Y N 2.195 122.247 120.300 -0.414 0.000 2.181 228 Y HA 0.056 4.606 4.550 -0.000 0.000 0.288 228 Y C 2.114 177.713 175.900 -0.502 0.000 1.146 228 Y CA 1.562 59.313 58.100 -0.581 0.000 1.164 228 Y CB -0.121 37.671 38.460 -1.114 0.000 0.982 228 Y HN 0.170 nan 8.280 nan 0.000 0.515 229 E N -0.219 119.819 120.200 -0.269 0.000 2.058 229 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 229 E C 2.271 178.935 176.600 0.108 0.000 0.997 229 E CA 1.288 57.694 56.400 0.009 0.000 0.801 229 E CB -0.727 29.106 29.700 0.221 0.000 0.746 229 E HN 0.375 nan 8.360 nan 0.000 0.450 230 L N 1.730 122.987 121.223 0.057 0.000 2.046 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 230 L C 2.059 178.948 176.870 0.033 0.000 1.077 230 L CA 1.888 56.771 54.840 0.072 0.000 0.747 230 L CB -0.295 41.754 42.059 -0.017 0.000 0.896 230 L HN -0.065 nan 8.230 nan 0.000 0.432 231 K N -1.080 119.297 120.400 -0.039 0.000 2.057 231 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 231 K C 1.972 178.556 176.600 -0.026 0.000 1.049 231 K CA 1.573 57.838 56.287 -0.035 0.000 0.931 231 K CB -0.348 32.128 32.500 -0.041 0.000 0.714 231 K HN 0.269 nan 8.250 nan 0.000 0.440 232 V N 0.941 120.819 119.914 -0.060 0.000 2.287 232 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 232 V C 2.051 178.007 176.094 -0.230 0.000 1.053 232 V CA 1.809 64.013 62.300 -0.161 0.000 1.027 232 V CB -0.522 31.154 31.823 -0.245 0.000 0.646 232 V HN 0.155 nan 8.190 nan 0.000 0.447 233 F N 0.625 120.498 119.950 -0.127 0.000 2.186 233 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 233 F C 2.583 178.300 175.800 -0.138 0.000 1.090 233 F CA 1.792 59.651 58.000 -0.235 0.000 1.307 233 F CB -1.286 37.587 39.000 -0.211 0.000 1.019 233 F HN 0.092 nan 8.300 nan 0.000 0.489 234 T N -0.794 113.816 114.554 0.092 0.000 2.708 234 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 234 T C 2.215 176.925 174.700 0.017 0.000 1.037 234 T CA 1.828 63.953 62.100 0.043 0.000 1.146 234 T CB -0.596 68.283 68.868 0.017 0.000 0.865 234 T HN 0.378 nan 8.240 nan 0.000 0.435 235 S N 1.746 117.443 115.700 -0.006 0.000 2.489 235 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 235 S C 2.216 176.809 174.600 -0.011 0.000 0.995 235 S CA 0.956 59.148 58.200 -0.013 0.000 0.934 235 S CB -0.549 62.639 63.200 -0.021 0.000 0.771 235 S HN 0.578 nan 8.310 nan 0.000 0.522 236 S N 2.266 117.955 115.700 -0.018 0.000 2.419 236 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 236 S C 1.789 176.425 174.600 0.060 0.000 1.019 236 S CA 1.468 59.667 58.200 -0.000 0.000 0.982 236 S CB -1.438 61.740 63.200 -0.036 0.000 0.789 236 S HN 0.799 nan 8.310 nan 0.000 0.490 237 T N -1.090 113.501 114.554 0.061 0.000 3.069 237 T HA 0.452 4.802 4.350 -0.000 0.000 0.252 237 T C 0.393 175.107 174.700 0.024 0.000 1.053 237 T CA -0.440 61.689 62.100 0.048 0.000 0.964 237 T CB -0.532 68.355 68.868 0.031 0.000 1.005 237 T HN 0.397 nan 8.240 nan 0.000 0.532 238 I N 2.763 123.343 120.570 0.017 0.000 2.282 238 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 238 I C -0.188 175.936 176.117 0.012 0.000 1.090 238 I CA -0.607 60.699 61.300 0.010 0.000 1.231 238 I CB 0.516 38.517 38.000 0.003 0.000 1.434 238 I HN 0.113 nan 8.210 nan 0.000 0.487 239 L N 0.000 121.233 121.223 0.017 0.000 2.949 239 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 239 L CA 0.000 54.853 54.840 0.021 0.000 0.813 239 L CB 0.000 42.079 42.059 0.033 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502