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 1g08_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.274 176.300 -0.044 0.000 1.140 2 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 2 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 3 L N 2.432 123.625 121.223 -0.050 0.000 2.342 3 L HA 0.395 4.735 4.340 0.000 0.000 0.276 3 L C 0.557 177.396 176.870 -0.053 0.000 0.997 3 L CA 0.195 54.998 54.840 -0.063 0.000 0.838 3 L CB 1.670 43.680 42.059 -0.082 0.000 1.224 3 L HN 0.290 nan 8.230 nan 0.000 0.416 4 T N 0.389 114.914 114.554 -0.049 0.000 2.795 4 T HA 0.216 4.566 4.350 0.000 0.000 0.314 4 T C 1.477 176.152 174.700 -0.042 0.000 1.069 4 T CA 0.327 62.403 62.100 -0.040 0.000 1.071 4 T CB 1.145 69.993 68.868 -0.035 0.000 0.988 4 T HN 0.626 nan 8.240 nan 0.000 0.543 5 A N 0.426 123.226 122.820 -0.033 0.000 1.902 5 A HA -0.081 4.239 4.320 0.000 0.000 0.217 5 A C 2.333 179.898 177.584 -0.031 0.000 1.181 5 A CA 1.791 53.809 52.037 -0.031 0.000 0.623 5 A CB -1.091 17.895 19.000 -0.023 0.000 0.818 5 A HN 1.028 nan 8.150 nan 0.000 0.443 6 E N 0.044 120.226 120.200 -0.029 0.000 2.153 6 E HA -0.218 4.132 4.350 0.000 0.000 0.194 6 E C 1.804 178.381 176.600 -0.037 0.000 0.988 6 E CA 1.361 57.744 56.400 -0.027 0.000 0.811 6 E CB -0.129 29.557 29.700 -0.024 0.000 0.746 6 E HN 0.775 nan 8.360 nan 0.000 0.466 7 E N 0.617 120.787 120.200 -0.051 0.000 2.047 7 E HA -0.174 4.176 4.350 0.000 0.000 0.191 7 E C 2.190 178.734 176.600 -0.094 0.000 0.987 7 E CA 0.871 57.226 56.400 -0.076 0.000 0.799 7 E CB -0.079 29.571 29.700 -0.084 0.000 0.752 7 E HN 0.115 nan 8.360 nan 0.000 0.449 8 K N 0.848 121.199 120.400 -0.083 0.000 2.032 8 K HA -0.191 4.129 4.320 0.000 0.000 0.209 8 K C 2.171 178.737 176.600 -0.056 0.000 1.048 8 K CA 1.276 57.512 56.287 -0.086 0.000 0.927 8 K CB -0.127 32.333 32.500 -0.067 0.000 0.712 8 K HN 0.082 nan 8.250 nan 0.000 0.441 9 A N 1.019 123.821 122.820 -0.032 0.000 1.877 9 A HA -0.137 4.183 4.320 0.000 0.000 0.216 9 A C 2.337 179.934 177.584 0.021 0.000 1.186 9 A CA 2.015 54.050 52.037 -0.003 0.000 0.620 9 A CB -0.912 18.088 19.000 -0.001 0.000 0.822 9 A HN 0.491 nan 8.150 nan 0.000 0.443 10 A N -0.755 122.069 122.820 0.006 0.000 1.883 10 A HA -0.054 4.266 4.320 0.000 0.000 0.217 10 A C 2.281 179.922 177.584 0.095 0.000 1.186 10 A CA 1.945 54.003 52.037 0.035 0.000 0.624 10 A CB -1.060 17.935 19.000 -0.008 0.000 0.822 10 A HN 0.420 nan 8.150 nan 0.000 0.444 11 V N -0.446 119.470 119.914 0.004 0.000 2.358 11 V HA -0.215 3.905 4.120 0.000 0.000 0.246 11 V C 2.782 178.983 176.094 0.178 0.000 1.047 11 V CA 2.493 64.772 62.300 -0.036 0.000 1.035 11 V CB -1.010 30.561 31.823 -0.419 0.000 0.658 11 V HN 0.640 nan 8.190 nan 0.000 0.452 12 T N 0.295 114.902 114.554 0.088 0.000 2.684 12 T HA -0.212 4.138 4.350 0.000 0.000 0.267 12 T C 1.981 176.808 174.700 0.211 0.000 1.036 12 T CA 1.817 63.993 62.100 0.127 0.000 1.148 12 T CB -0.413 68.483 68.868 0.046 0.000 0.863 12 T HN 0.580 nan 8.240 nan 0.000 0.436 13 A N 0.589 123.520 122.820 0.185 0.000 1.929 13 A HA 0.050 4.370 4.320 0.000 0.000 0.216 13 A C 2.012 179.728 177.584 0.221 0.000 1.176 13 A CA 1.143 53.283 52.037 0.171 0.000 0.628 13 A CB -0.836 18.242 19.000 0.131 0.000 0.816 13 A HN 0.521 nan 8.150 nan 0.000 0.444 14 F N -0.894 119.160 119.950 0.172 0.000 2.146 14 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 14 F C 2.142 178.040 175.800 0.163 0.000 1.096 14 F CA 1.491 59.578 58.000 0.145 0.000 1.275 14 F CB -0.355 38.775 39.000 0.217 0.000 1.008 14 F HN 0.502 nan 8.300 nan 0.000 0.480 15 W N 1.659 123.022 121.300 0.104 0.000 2.331 15 W HA -0.187 4.473 4.660 -0.000 0.000 0.291 15 W C 2.226 178.688 176.519 -0.094 0.000 1.214 15 W CA 1.469 58.825 57.345 0.018 0.000 1.228 15 W CB -0.821 28.759 29.460 0.201 0.000 1.135 15 W HN 0.225 nan 8.180 nan 0.000 0.537 16 G N 0.721 109.542 108.800 0.035 0.000 2.475 16 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 16 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 16 G C 1.440 176.241 174.900 -0.166 0.000 1.125 16 G CA 1.042 46.118 45.100 -0.039 0.000 0.755 16 G HN 0.278 nan 8.290 nan 0.000 0.565 17 K N -0.409 119.827 120.400 -0.274 0.000 2.426 17 K HA 0.219 4.539 4.320 0.000 0.000 0.193 17 K C 0.311 176.769 176.600 -0.238 0.000 1.028 17 K CA -0.344 55.806 56.287 -0.227 0.000 1.047 17 K CB 0.702 33.089 32.500 -0.189 0.000 0.821 17 K HN 0.140 nan 8.250 nan 0.000 0.513 18 V N 2.362 121.971 119.914 -0.509 0.000 2.555 18 V HA 0.025 4.145 4.120 0.000 0.000 0.286 18 V C 0.237 176.096 176.094 -0.392 0.000 1.044 18 V CA -0.066 61.913 62.300 -0.533 0.000 1.026 18 V CB 0.964 32.064 31.823 -1.206 0.000 0.981 18 V HN 0.095 nan 8.190 nan 0.000 0.480 19 K N 4.078 124.335 120.400 -0.239 0.000 2.229 19 K HA 0.268 4.588 4.320 0.000 0.000 0.247 19 K C 0.938 177.436 176.600 -0.169 0.000 1.117 19 K CA -0.230 55.948 56.287 -0.181 0.000 1.036 19 K CB 0.873 33.289 32.500 -0.140 0.000 1.654 19 K HN 0.536 nan 8.250 nan 0.000 0.405 20 V N 1.995 121.800 119.914 -0.182 0.000 2.277 20 V HA -0.407 3.713 4.120 0.000 0.000 0.255 20 V C 2.053 178.126 176.094 -0.035 0.000 1.074 20 V CA 2.461 64.705 62.300 -0.093 0.000 1.058 20 V CB -0.466 31.346 31.823 -0.018 0.000 0.656 20 V HN 0.826 nan 8.190 nan 0.000 0.449 21 D N -0.073 120.304 120.400 -0.039 0.000 2.087 21 D HA -0.240 4.400 4.640 0.000 0.000 0.192 21 D C 1.880 178.159 176.300 -0.035 0.000 0.993 21 D CA 2.003 55.988 54.000 -0.025 0.000 0.828 21 D CB -0.692 40.092 40.800 -0.026 0.000 0.968 21 D HN 0.596 nan 8.370 nan 0.000 0.448 22 E N 0.222 120.387 120.200 -0.059 0.000 2.031 22 E HA -0.111 4.239 4.350 0.000 0.000 0.193 22 E C 2.479 179.039 176.600 -0.065 0.000 0.994 22 E CA 1.170 57.529 56.400 -0.068 0.000 0.800 22 E CB -0.097 29.546 29.700 -0.095 0.000 0.752 22 E HN 0.112 nan 8.360 nan 0.000 0.447 23 V N 0.995 120.862 119.914 -0.078 0.000 2.332 23 V HA -0.252 3.868 4.120 0.000 0.000 0.248 23 V C 2.332 178.405 176.094 -0.035 0.000 1.055 23 V CA 2.084 64.342 62.300 -0.070 0.000 1.038 23 V CB -1.098 30.669 31.823 -0.093 0.000 0.651 23 V HN 0.454 nan 8.190 nan 0.000 0.450 24 G N -0.091 108.703 108.800 -0.010 0.000 2.446 24 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 24 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 24 G C 1.631 176.540 174.900 0.016 0.000 1.168 24 G CA 0.964 46.078 45.100 0.024 0.000 0.771 24 G HN 0.595 nan 8.290 nan 0.000 0.551 25 G N 0.129 108.931 108.800 0.003 0.000 2.408 25 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 25 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 25 G C 1.555 176.447 174.900 -0.012 0.000 1.150 25 G CA 1.146 46.248 45.100 0.002 0.000 0.776 25 G HN 0.527 nan 8.290 nan 0.000 0.542 26 E N 0.331 120.515 120.200 -0.026 0.000 2.072 26 E HA -0.017 4.333 4.350 0.000 0.000 0.191 26 E C 2.806 179.387 176.600 -0.031 0.000 0.985 26 E CA 0.853 57.231 56.400 -0.036 0.000 0.801 26 E CB -0.175 29.493 29.700 -0.052 0.000 0.750 26 E HN 0.333 nan 8.360 nan 0.000 0.452 27 A N 1.580 124.386 122.820 -0.024 0.000 1.858 27 A HA -0.174 4.146 4.320 0.000 0.000 0.216 27 A C 2.242 179.825 177.584 -0.001 0.000 1.190 27 A CA 1.074 53.103 52.037 -0.013 0.000 0.617 27 A CB -0.830 18.162 19.000 -0.015 0.000 0.827 27 A HN 0.397 nan 8.150 nan 0.000 0.443 28 L N -0.626 120.598 121.223 0.002 0.000 2.046 28 L HA -0.155 4.185 4.340 0.000 0.000 0.208 28 L C 2.607 179.441 176.870 -0.060 0.000 1.077 28 L CA 1.730 56.556 54.840 -0.023 0.000 0.747 28 L CB -0.939 41.111 42.059 -0.015 0.000 0.896 28 L HN 0.504 nan 8.230 nan 0.000 0.432 29 G N -0.487 108.287 108.800 -0.042 0.000 2.459 29 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 29 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 29 G C 1.655 176.523 174.900 -0.054 0.000 1.183 29 G CA 0.602 45.674 45.100 -0.046 0.000 0.776 29 G HN 0.315 nan 8.290 nan 0.000 0.552 30 R N -0.517 119.955 120.500 -0.047 0.000 2.096 30 R HA 0.005 4.345 4.340 0.000 0.000 0.235 30 R C 2.540 178.800 176.300 -0.065 0.000 1.127 30 R CA 1.093 57.156 56.100 -0.060 0.000 0.968 30 R CB -0.459 29.812 30.300 -0.047 0.000 0.861 30 R HN 0.395 nan 8.270 nan 0.000 0.440 31 L N 0.999 122.217 121.223 -0.010 0.000 2.012 31 L HA -0.170 4.170 4.340 0.000 0.000 0.210 31 L C 1.926 178.779 176.870 -0.027 0.000 1.073 31 L CA 1.686 56.564 54.840 0.063 0.000 0.748 31 L CB -0.249 41.855 42.059 0.074 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.643 119.539 121.223 -0.069 0.000 2.141 32 L HA -0.177 4.163 4.340 0.000 0.000 0.209 32 L C 2.300 179.108 176.870 -0.103 0.000 1.094 32 L CA 0.788 55.579 54.840 -0.082 0.000 0.763 32 L CB -0.451 41.557 42.059 -0.084 0.000 0.908 32 L HN 0.164 nan 8.230 nan 0.000 0.437 33 V N -1.184 118.662 119.914 -0.115 0.000 2.302 33 V HA -0.170 3.950 4.120 0.000 0.000 0.243 33 V C 2.279 178.249 176.094 -0.206 0.000 1.036 33 V CA 1.258 63.483 62.300 -0.125 0.000 1.020 33 V CB 0.038 31.801 31.823 -0.100 0.000 0.657 33 V HN 0.146 nan 8.190 nan 0.000 0.453 34 V N -1.424 118.296 119.914 -0.323 0.000 2.453 34 V HA -0.129 3.991 4.120 0.000 0.000 0.247 34 V C 0.766 176.359 176.094 -0.835 0.000 1.048 34 V CA 1.344 63.279 62.300 -0.609 0.000 1.049 34 V CB -0.606 30.765 31.823 -0.755 0.000 0.672 34 V HN 0.601 nan 8.190 nan 0.000 0.457 35 Y N -0.572 119.517 120.300 -0.352 0.000 2.863 35 Y HA 0.410 4.960 4.550 -0.000 0.000 0.348 35 Y C -1.912 173.470 175.900 -0.863 0.000 1.028 35 Y CA -3.049 54.537 58.100 -0.856 0.000 1.213 35 Y CB 0.426 38.264 38.460 -1.038 0.000 1.120 35 Y HN 0.165 nan 8.280 nan 0.000 0.598 36 P HA -0.185 nan 4.420 nan 0.000 0.219 36 P C 1.299 178.595 177.300 -0.007 0.000 1.146 36 P CA 1.630 64.664 63.100 -0.109 0.000 0.808 36 P CB -0.050 31.660 31.700 0.017 0.000 0.779 37 W N 0.251 121.636 121.300 0.142 0.000 2.387 37 W HA -0.150 4.510 4.660 -0.000 0.000 0.272 37 W C 1.597 178.240 176.519 0.206 0.000 1.224 37 W CA 1.584 59.009 57.345 0.133 0.000 1.210 37 W CB -2.586 26.945 29.460 0.118 0.000 1.125 37 W HN -0.039 nan 8.180 nan 0.000 0.572 38 T N -1.396 113.074 114.554 -0.139 0.000 2.962 38 T HA -0.191 4.159 4.350 0.000 0.000 0.270 38 T C 1.522 176.439 174.700 0.361 0.000 1.088 38 T CA 1.551 63.747 62.100 0.161 0.000 1.127 38 T CB -0.603 68.251 68.868 -0.023 0.000 0.883 38 T HN 0.500 nan 8.240 nan 0.000 0.493 39 Q N 0.480 120.405 119.800 0.208 0.000 2.364 39 Q HA 0.015 4.355 4.340 0.000 0.000 0.207 39 Q C 2.437 178.528 176.000 0.152 0.000 0.970 39 Q CA 0.730 56.658 55.803 0.208 0.000 0.888 39 Q CB -0.285 28.516 28.738 0.105 0.000 0.951 39 Q HN 0.587 nan 8.270 nan 0.000 0.469 40 R N 0.517 121.080 120.500 0.104 0.000 2.117 40 R HA -0.172 4.169 4.340 0.000 0.000 0.243 40 R C 1.252 177.378 176.300 -0.291 0.000 1.143 40 R CA 1.414 57.447 56.100 -0.112 0.000 0.968 40 R CB -0.099 30.074 30.300 -0.212 0.000 0.863 40 R HN 0.226 nan 8.270 nan 0.000 0.444 41 F N -0.897 118.958 119.950 -0.158 0.000 2.558 41 F HA 0.059 4.586 4.527 0.000 0.000 0.298 41 F C 0.600 175.928 175.800 -0.788 0.000 1.119 41 F CA 0.484 58.205 58.000 -0.465 0.000 1.451 41 F CB 0.276 38.880 39.000 -0.659 0.000 1.091 41 F HN -0.077 nan 8.300 nan 0.000 0.563 42 F N -0.325 119.530 119.950 -0.159 0.000 2.928 42 F HA 0.249 4.776 4.527 -0.000 0.000 0.337 42 F C 1.317 176.939 175.800 -0.296 0.000 1.259 42 F CA -0.668 56.996 58.000 -0.561 0.000 1.267 42 F CB -0.600 37.873 39.000 -0.878 0.000 0.986 42 F HN -0.078 nan 8.300 nan 0.000 0.507 43 E N 0.465 120.634 120.200 -0.052 0.000 2.085 43 E HA -0.199 4.151 4.350 0.000 0.000 0.194 43 E C 2.120 178.785 176.600 0.109 0.000 0.994 43 E CA 1.697 58.111 56.400 0.023 0.000 0.801 43 E CB -0.035 29.657 29.700 -0.013 0.000 0.743 43 E HN 0.377 nan 8.360 nan 0.000 0.453 44 S N -0.092 115.694 115.700 0.143 0.000 2.723 44 S HA -0.041 4.429 4.470 0.000 0.000 0.231 44 S C 0.958 175.851 174.600 0.489 0.000 0.967 44 S CA 0.242 58.595 58.200 0.255 0.000 0.958 44 S CB -0.188 63.151 63.200 0.231 0.000 0.778 44 S HN 0.090 nan 8.310 nan 0.000 0.537 45 F N 1.605 121.609 119.950 0.091 0.000 2.721 45 F HA 0.464 4.991 4.527 -0.000 0.000 0.301 45 F C 1.861 177.694 175.800 0.056 0.000 1.096 45 F CA -0.509 57.541 58.000 0.084 0.000 1.308 45 F CB -0.008 39.059 39.000 0.112 0.000 1.086 45 F HN 0.482 nan 8.300 nan 0.000 0.587 46 G N 0.307 109.246 108.800 0.232 0.000 2.662 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 46 G C -0.811 174.158 174.900 0.114 0.000 1.212 46 G CA -0.324 44.854 45.100 0.131 0.000 0.968 46 G HN 0.161 nan 8.290 nan 0.000 0.576 47 D N 1.196 121.647 120.400 0.085 0.000 2.317 47 D HA 0.581 5.221 4.640 0.000 0.000 0.252 47 D C 1.274 177.618 176.300 0.073 0.000 1.174 47 D CA 0.086 54.125 54.000 0.066 0.000 0.866 47 D CB 0.446 41.272 40.800 0.043 0.000 1.127 47 D HN 0.427 nan 8.370 nan 0.000 0.467 48 L N 2.758 124.020 121.223 0.065 0.000 3.184 48 L HA 0.150 4.490 4.340 0.000 0.000 0.283 48 L C 1.880 178.770 176.870 0.034 0.000 1.218 48 L CA -0.235 54.638 54.840 0.055 0.000 1.028 48 L CB 0.277 42.378 42.059 0.070 0.000 1.400 48 L HN 0.335 nan 8.230 nan 0.000 0.591 49 S N 0.349 116.068 115.700 0.031 0.000 2.374 49 S HA -0.114 4.356 4.470 0.000 0.000 0.227 49 S C 1.104 175.712 174.600 0.013 0.000 1.037 49 S CA 2.044 60.257 58.200 0.022 0.000 1.024 49 S CB -0.031 63.181 63.200 0.021 0.000 0.861 49 S HN 0.656 nan 8.310 nan 0.000 0.456 50 T N -3.176 111.384 114.554 0.009 0.000 2.901 50 T HA 0.781 5.131 4.350 0.000 0.000 0.293 50 T C 0.890 175.586 174.700 -0.006 0.000 1.084 50 T CA -0.242 61.858 62.100 -0.000 0.000 1.008 50 T CB 1.476 70.344 68.868 -0.000 0.000 1.170 50 T HN 0.007 nan 8.240 nan 0.000 0.509 51 A N 1.145 123.956 122.820 -0.016 0.000 1.917 51 A HA -0.114 4.206 4.320 0.000 0.000 0.219 51 A C 1.891 179.464 177.584 -0.018 0.000 1.182 51 A CA 2.096 54.119 52.037 -0.024 0.000 0.633 51 A CB -1.114 17.867 19.000 -0.031 0.000 0.819 51 A HN 0.938 nan 8.150 nan 0.000 0.448 52 D N 0.239 120.631 120.400 -0.014 0.000 2.084 52 D HA -0.096 4.544 4.640 0.000 0.000 0.194 52 D C 2.260 178.557 176.300 -0.005 0.000 0.990 52 D CA 1.583 55.576 54.000 -0.011 0.000 0.826 52 D CB -0.588 40.207 40.800 -0.010 0.000 0.971 52 D HN 0.457 nan 8.370 nan 0.000 0.453 53 A N 1.099 123.920 122.820 0.001 0.000 1.940 53 A HA -0.128 4.192 4.320 0.000 0.000 0.219 53 A C 2.607 180.200 177.584 0.015 0.000 1.176 53 A CA 1.262 53.305 52.037 0.010 0.000 0.631 53 A CB -0.726 18.285 19.000 0.017 0.000 0.814 53 A HN 0.141 nan 8.150 nan 0.000 0.446 54 V N -0.073 119.847 119.914 0.010 0.000 2.244 54 V HA -0.256 3.864 4.120 0.000 0.000 0.244 54 V C 2.666 178.762 176.094 0.003 0.000 1.042 54 V CA 1.943 64.249 62.300 0.011 0.000 1.006 54 V CB -0.681 31.139 31.823 -0.004 0.000 0.641 54 V HN 0.496 nan 8.190 nan 0.000 0.446 55 M N 0.392 119.985 119.600 -0.010 0.000 2.149 55 M HA -0.134 4.346 4.480 0.000 0.000 0.261 55 M C 1.703 177.995 176.300 -0.012 0.000 1.064 55 M CA 1.549 56.839 55.300 -0.017 0.000 1.102 55 M CB -1.441 31.144 32.600 -0.025 0.000 1.369 55 M HN 0.393 nan 8.290 nan 0.000 0.408 56 N N 0.560 119.255 118.700 -0.008 0.000 2.336 56 N HA -0.009 4.731 4.740 0.000 0.000 0.189 56 N C 0.384 175.892 175.510 -0.004 0.000 1.113 56 N CA 0.013 53.058 53.050 -0.009 0.000 0.858 56 N CB -0.114 38.367 38.487 -0.010 0.000 0.970 56 N HN 0.362 nan 8.380 nan 0.000 0.471 57 N N 2.329 121.032 118.700 0.006 0.000 2.468 57 N HA 0.025 4.765 4.740 0.000 0.000 0.265 57 N C -1.834 173.670 175.510 -0.010 0.000 1.199 57 N CA -1.083 51.973 53.050 0.010 0.000 0.928 57 N CB 1.708 40.223 38.487 0.046 0.000 1.059 57 N HN -0.028 nan 8.380 nan 0.000 0.467 58 P HA -0.007 nan 4.420 nan 0.000 0.222 58 P C 0.749 177.991 177.300 -0.096 0.000 1.153 58 P CA 1.200 64.269 63.100 -0.051 0.000 0.798 58 P CB 0.396 32.068 31.700 -0.048 0.000 0.796 59 K N -0.429 119.862 120.400 -0.182 0.000 2.062 59 K HA -0.030 4.290 4.320 0.000 0.000 0.205 59 K C 1.975 178.408 176.600 -0.277 0.000 1.051 59 K CA 1.045 57.071 56.287 -0.435 0.000 0.941 59 K CB -0.927 31.014 32.500 -0.932 0.000 0.719 59 K HN -0.002 nan 8.250 nan 0.000 0.440 60 V N 2.378 122.267 119.914 -0.042 0.000 2.255 60 V HA -0.291 3.829 4.120 0.000 0.000 0.247 60 V C 2.175 178.319 176.094 0.083 0.000 1.051 60 V CA 1.815 64.197 62.300 0.135 0.000 1.018 60 V CB -0.432 31.453 31.823 0.103 0.000 0.641 60 V HN 0.314 nan 8.190 nan 0.000 0.445 61 K N 0.079 120.495 120.400 0.026 0.000 2.063 61 K HA -0.172 4.148 4.320 0.000 0.000 0.208 61 K C 2.324 178.942 176.600 0.029 0.000 1.048 61 K CA 1.550 57.847 56.287 0.016 0.000 0.928 61 K CB -0.482 32.015 32.500 -0.005 0.000 0.713 61 K HN 0.486 nan 8.250 nan 0.000 0.442 62 A N 1.068 123.900 122.820 0.019 0.000 1.865 62 A HA -0.242 4.079 4.320 0.000 0.000 0.217 62 A C 1.994 179.630 177.584 0.087 0.000 1.191 62 A CA 1.930 53.984 52.037 0.027 0.000 0.623 62 A CB -0.875 18.115 19.000 -0.017 0.000 0.826 62 A HN 0.363 nan 8.150 nan 0.000 0.444 63 H N -0.516 118.585 119.070 0.052 0.000 2.423 63 H HA 0.009 4.565 4.556 0.000 0.000 0.297 63 H C 2.168 177.589 175.328 0.155 0.000 1.075 63 H CA 1.558 57.708 56.048 0.170 0.000 1.342 63 H CB -0.452 29.540 29.762 0.383 0.000 1.395 63 H HN 0.388 nan 8.280 nan 0.000 0.530 64 G N 0.317 109.190 108.800 0.123 0.000 2.418 64 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 64 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 64 G C 1.712 176.641 174.900 0.048 0.000 1.158 64 G CA 1.097 46.238 45.100 0.069 0.000 0.771 64 G HN 0.480 nan 8.290 nan 0.000 0.545 65 K N 0.828 121.251 120.400 0.038 0.000 2.147 65 K HA 0.016 4.336 4.320 0.000 0.000 0.205 65 K C 2.234 178.866 176.600 0.054 0.000 1.049 65 K CA 1.409 57.723 56.287 0.044 0.000 0.936 65 K CB -0.209 32.309 32.500 0.030 0.000 0.722 65 K HN 0.224 nan 8.250 nan 0.000 0.446 66 K N 0.345 120.751 120.400 0.010 0.000 2.026 66 K HA -0.090 4.230 4.320 0.000 0.000 0.208 66 K C 2.015 178.642 176.600 0.044 0.000 1.048 66 K CA 1.639 57.923 56.287 -0.006 0.000 0.929 66 K CB -0.265 32.167 32.500 -0.113 0.000 0.713 66 K HN 0.036 nan 8.250 nan 0.000 0.439 67 V N 2.081 122.012 119.914 0.027 0.000 2.287 67 V HA -0.261 3.859 4.120 0.000 0.000 0.248 67 V C 2.362 178.643 176.094 0.311 0.000 1.053 67 V CA 1.429 63.826 62.300 0.163 0.000 1.027 67 V CB -0.382 31.536 31.823 0.158 0.000 0.646 67 V HN 0.326 nan 8.190 nan 0.000 0.447 68 L N -0.218 121.164 121.223 0.266 0.000 2.093 68 L HA -0.150 4.190 4.340 0.000 0.000 0.208 68 L C 2.359 179.468 176.870 0.398 0.000 1.085 68 L CA 1.946 57.006 54.840 0.368 0.000 0.755 68 L CB -1.319 40.886 42.059 0.243 0.000 0.904 68 L HN 0.428 nan 8.230 nan 0.000 0.435 69 D N -0.767 119.787 120.400 0.255 0.000 2.149 69 D HA -0.150 4.491 4.640 0.000 0.000 0.198 69 D C 2.265 178.692 176.300 0.210 0.000 0.990 69 D CA 1.103 55.230 54.000 0.212 0.000 0.839 69 D CB 0.291 41.169 40.800 0.128 0.000 0.948 69 D HN 0.177 nan 8.370 nan 0.000 0.460 70 S N -0.193 115.639 115.700 0.221 0.000 2.368 70 S HA -0.121 4.349 4.470 0.000 0.000 0.225 70 S C 1.752 176.477 174.600 0.209 0.000 1.030 70 S CA 0.543 58.851 58.200 0.180 0.000 0.999 70 S CB -0.250 63.107 63.200 0.261 0.000 0.844 70 S HN 0.193 nan 8.310 nan 0.000 0.459 71 F N 1.906 122.015 119.950 0.265 0.000 2.102 71 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 71 F C 2.783 178.632 175.800 0.082 0.000 1.105 71 F CA 1.391 59.519 58.000 0.213 0.000 1.239 71 F CB -0.625 38.484 39.000 0.183 0.000 0.991 71 F HN 0.107 nan 8.300 nan 0.000 0.474 72 S N -0.115 115.800 115.700 0.358 0.000 2.365 72 S HA -0.303 4.167 4.470 0.000 0.000 0.225 72 S C 1.794 176.450 174.600 0.094 0.000 1.039 72 S CA 1.726 60.090 58.200 0.272 0.000 1.033 72 S CB -0.732 62.733 63.200 0.442 0.000 0.887 72 S HN 0.457 nan 8.310 nan 0.000 0.447 73 N N 1.238 119.987 118.700 0.081 0.000 2.104 73 N HA -0.081 4.659 4.740 0.000 0.000 0.190 73 N C 1.761 177.292 175.510 0.036 0.000 1.024 73 N CA 1.756 54.828 53.050 0.038 0.000 0.853 73 N CB -0.834 37.640 38.487 -0.021 0.000 1.008 73 N HN 0.325 nan 8.380 nan 0.000 0.424 74 G N 0.299 109.072 108.800 -0.046 0.000 2.442 74 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 74 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 74 G C 1.396 176.290 174.900 -0.010 0.000 1.141 74 G CA 0.911 46.029 45.100 0.031 0.000 0.763 74 G HN 0.257 nan 8.290 nan 0.000 0.554 75 M N 0.271 119.817 119.600 -0.089 0.000 2.279 75 M HA 0.009 4.489 4.480 0.000 0.000 0.264 75 M C 2.165 178.367 176.300 -0.164 0.000 1.062 75 M CA 1.064 56.251 55.300 -0.188 0.000 1.099 75 M CB -0.609 31.772 32.600 -0.366 0.000 1.394 75 M HN 0.214 nan 8.290 nan 0.000 0.426 76 K N -0.733 119.550 120.400 -0.195 0.000 2.400 76 K HA -0.013 4.307 4.320 0.000 0.000 0.194 76 K C 0.224 176.386 176.600 -0.731 0.000 1.033 76 K CA 0.584 56.622 56.287 -0.415 0.000 1.021 76 K CB 0.321 32.527 32.500 -0.490 0.000 0.808 76 K HN 0.481 nan 8.250 nan 0.000 0.505 77 H N 0.180 119.206 119.070 -0.073 0.000 2.779 77 H HA 0.122 4.678 4.556 0.000 0.000 0.230 77 H C 0.686 175.979 175.328 -0.058 0.000 1.365 77 H CA -0.148 55.859 56.048 -0.069 0.000 1.086 77 H CB 0.138 29.845 29.762 -0.092 0.000 2.038 77 H HN -0.011 nan 8.280 nan 0.000 0.558 78 L N 0.124 121.338 121.223 -0.015 0.000 2.661 78 L HA -0.155 4.185 4.340 0.000 0.000 0.236 78 L C 0.907 177.769 176.870 -0.012 0.000 1.176 78 L CA 1.134 55.958 54.840 -0.026 0.000 0.836 78 L CB -0.013 42.003 42.059 -0.072 0.000 0.960 78 L HN 0.274 nan 8.230 nan 0.000 0.455 79 D N -1.396 119.009 120.400 0.008 0.000 2.423 79 D HA -0.001 4.639 4.640 0.000 0.000 0.212 79 D C 0.340 176.642 176.300 0.005 0.000 1.060 79 D CA 0.479 54.479 54.000 0.001 0.000 0.872 79 D CB 0.575 41.375 40.800 -0.001 0.000 1.012 79 D HN 0.144 nan 8.370 nan 0.000 0.503 80 D N 0.535 120.950 120.400 0.026 0.000 2.772 80 D HA 0.194 4.834 4.640 0.000 0.000 0.326 80 D C 1.160 177.466 176.300 0.010 0.000 1.207 80 D CA -0.136 53.863 54.000 -0.001 0.000 0.777 80 D CB 0.175 40.958 40.800 -0.029 0.000 1.169 80 D HN -0.114 nan 8.370 nan 0.000 0.506 81 L N 0.585 121.840 121.223 0.053 0.000 2.156 81 L HA -0.052 4.288 4.340 0.000 0.000 0.208 81 L C 2.273 179.251 176.870 0.180 0.000 1.095 81 L CA 0.603 55.551 54.840 0.180 0.000 0.770 81 L CB -0.149 41.984 42.059 0.125 0.000 0.914 81 L HN 0.165 nan 8.230 nan 0.000 0.439 82 K N 0.362 120.785 120.400 0.038 0.000 2.002 82 K HA -0.112 4.208 4.320 0.000 0.000 0.209 82 K C 2.092 178.689 176.600 -0.004 0.000 1.048 82 K CA 1.665 57.948 56.287 -0.007 0.000 0.930 82 K CB -0.749 31.702 32.500 -0.081 0.000 0.714 82 K HN 0.356 nan 8.250 nan 0.000 0.438 83 G N 0.752 109.527 108.800 -0.041 0.000 2.394 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 83 G C 1.567 176.385 174.900 -0.135 0.000 1.165 83 G CA 1.017 46.069 45.100 -0.080 0.000 0.784 83 G HN 0.228 nan 8.290 nan 0.000 0.535 84 T N 0.832 115.274 114.554 -0.186 0.000 2.759 84 T HA -0.080 4.270 4.350 0.000 0.000 0.269 84 T C 1.671 176.084 174.700 -0.478 0.000 1.042 84 T CA 1.014 62.872 62.100 -0.404 0.000 1.140 84 T CB -0.269 68.296 68.868 -0.506 0.000 0.864 84 T HN 0.271 nan 8.240 nan 0.000 0.455 85 F N 0.320 120.190 119.950 -0.132 0.000 2.695 85 F HA 0.504 5.031 4.527 0.000 0.000 0.303 85 F C 2.125 177.865 175.800 -0.101 0.000 1.091 85 F CA -0.424 57.497 58.000 -0.131 0.000 1.300 85 F CB -0.383 38.507 39.000 -0.183 0.000 1.071 85 F HN 0.049 nan 8.300 nan 0.000 0.578 86 A N 0.682 123.527 122.820 0.043 0.000 1.971 86 A HA -0.257 4.063 4.320 0.000 0.000 0.222 86 A C 2.457 180.048 177.584 0.012 0.000 1.182 86 A CA 2.259 54.306 52.037 0.017 0.000 0.649 86 A CB -1.064 17.929 19.000 -0.012 0.000 0.818 86 A HN 0.332 nan 8.150 nan 0.000 0.458 87 A N -0.765 122.054 122.820 -0.001 0.000 1.897 87 A HA 0.092 4.412 4.320 0.000 0.000 0.215 87 A C 2.125 179.734 177.584 0.041 0.000 1.181 87 A CA 1.328 53.367 52.037 0.003 0.000 0.620 87 A CB -0.484 18.505 19.000 -0.018 0.000 0.821 87 A HN 0.470 nan 8.150 nan 0.000 0.443 88 L N -0.598 120.679 121.223 0.091 0.000 2.217 88 L HA -0.105 4.235 4.340 0.000 0.000 0.211 88 L C 2.845 179.849 176.870 0.223 0.000 1.107 88 L CA 1.198 56.160 54.840 0.204 0.000 0.783 88 L CB -0.281 41.944 42.059 0.276 0.000 0.919 88 L HN 0.502 nan 8.230 nan 0.000 0.442 89 S N 0.028 115.774 115.700 0.078 0.000 2.355 89 S HA -0.193 4.277 4.470 0.000 0.000 0.222 89 S C 1.834 176.429 174.600 -0.009 0.000 1.031 89 S CA 1.393 59.591 58.200 -0.004 0.000 0.993 89 S CB -0.046 63.141 63.200 -0.022 0.000 0.859 89 S HN 0.453 nan 8.310 nan 0.000 0.453 90 E N 0.508 120.700 120.200 -0.013 0.000 2.077 90 E HA -0.147 4.203 4.350 0.000 0.000 0.193 90 E C 2.096 178.666 176.600 -0.049 0.000 0.989 90 E CA 1.310 57.682 56.400 -0.046 0.000 0.800 90 E CB -0.334 29.346 29.700 -0.033 0.000 0.746 90 E HN 0.490 nan 8.360 nan 0.000 0.452 91 L N 0.752 121.963 121.223 -0.020 0.000 1.955 91 L HA -0.230 4.110 4.340 0.000 0.000 0.213 91 L C 2.066 178.876 176.870 -0.100 0.000 1.072 91 L CA 2.131 56.925 54.840 -0.077 0.000 0.755 91 L CB -0.602 41.396 42.059 -0.102 0.000 0.888 91 L HN 0.063 nan 8.230 nan 0.000 0.432 92 H N -1.242 117.834 119.070 0.010 0.000 2.353 92 H HA -0.136 4.420 4.556 0.000 0.000 0.300 92 H C 2.162 177.560 175.328 0.116 0.000 1.090 92 H CA 1.981 58.090 56.048 0.101 0.000 1.327 92 H CB -0.647 29.239 29.762 0.206 0.000 1.383 92 H HN 0.464 nan 8.280 nan 0.000 0.508 93 C N 0.224 119.591 119.300 0.111 0.000 3.400 93 C HA -0.063 4.397 4.460 0.000 0.000 0.290 93 C C 2.386 177.266 174.990 -0.184 0.000 1.318 93 C CA 0.605 59.536 59.018 -0.145 0.000 1.725 93 C CB -0.408 26.912 27.740 -0.700 0.000 2.171 93 C HN 0.595 nan 8.230 nan 0.000 0.521 94 D N 0.825 121.098 120.400 -0.211 0.000 2.178 94 D HA -0.100 4.540 4.640 0.000 0.000 0.201 94 D C 2.103 178.230 176.300 -0.289 0.000 0.980 94 D CA 1.229 55.127 54.000 -0.171 0.000 0.842 94 D CB -0.329 40.411 40.800 -0.100 0.000 0.948 94 D HN 0.602 nan 8.370 nan 0.000 0.472 95 K N -0.250 119.977 120.400 -0.289 0.000 2.225 95 K HA 0.193 4.513 4.320 0.000 0.000 0.204 95 K C 2.285 178.648 176.600 -0.394 0.000 1.047 95 K CA 0.014 56.133 56.287 -0.281 0.000 0.970 95 K CB 0.204 32.627 32.500 -0.129 0.000 0.939 95 K HN 0.082 nan 8.250 nan 0.000 0.472 96 L N 0.432 121.504 121.223 -0.252 0.000 2.270 96 L HA 0.033 4.373 4.340 0.000 0.000 0.210 96 L C -0.155 176.792 176.870 0.128 0.000 1.104 96 L CA 0.357 55.178 54.840 -0.031 0.000 0.804 96 L CB -0.417 41.656 42.059 0.024 0.000 0.937 96 L HN 0.369 nan 8.230 nan 0.000 0.450 97 H N -1.065 118.151 119.070 0.243 0.000 2.819 97 H HA -0.093 4.463 4.556 0.000 0.000 0.315 97 H C -0.329 175.198 175.328 0.331 0.000 1.242 97 H CA 0.036 56.259 56.048 0.291 0.000 1.157 97 H CB -2.166 27.724 29.762 0.215 0.000 1.451 97 H HN 0.039 nan 8.280 nan 0.000 0.430 98 V N 1.384 121.480 119.914 0.304 0.000 2.455 98 V HA 0.019 4.139 4.120 0.000 0.000 0.273 98 V C 1.230 177.252 176.094 -0.120 0.000 1.045 98 V CA -0.292 61.999 62.300 -0.015 0.000 0.976 98 V CB 1.706 33.428 31.823 -0.167 0.000 0.993 98 V HN 0.356 nan 8.190 nan 0.000 0.475 99 D N 7.766 128.064 120.400 -0.170 0.000 2.458 99 D HA 0.065 4.705 4.640 0.000 0.000 0.243 99 D C -1.420 174.496 176.300 -0.640 0.000 1.146 99 D CA -1.275 52.514 54.000 -0.352 0.000 0.877 99 D CB 2.010 42.680 40.800 -0.217 0.000 1.176 99 D HN 0.279 nan 8.370 nan 0.000 0.461 100 P HA -0.151 nan 4.420 nan 0.000 0.223 100 P C 0.937 177.976 177.300 -0.436 0.000 1.144 100 P CA 0.806 63.463 63.100 -0.739 0.000 0.783 100 P CB 0.356 31.899 31.700 -0.263 0.000 0.771 101 E N 0.319 120.334 120.200 -0.308 0.000 2.204 101 E HA -0.144 4.206 4.350 0.000 0.000 0.195 101 E C 1.753 178.271 176.600 -0.136 0.000 0.990 101 E CA 1.014 57.321 56.400 -0.154 0.000 0.821 101 E CB -0.792 28.840 29.700 -0.113 0.000 0.750 101 E HN 0.180 nan 8.360 nan 0.000 0.477 102 N N -0.368 118.195 118.700 -0.229 0.000 2.331 102 N HA -0.114 4.626 4.740 0.000 0.000 0.180 102 N C 1.233 176.710 175.510 -0.055 0.000 1.019 102 N CA 0.742 53.711 53.050 -0.136 0.000 0.881 102 N CB -0.204 38.203 38.487 -0.133 0.000 0.972 102 N HN 0.226 nan 8.380 nan 0.000 0.435 103 F N 1.989 121.930 119.950 -0.015 0.000 2.171 103 F HA -0.017 4.510 4.527 0.000 0.000 0.300 103 F C 2.277 178.079 175.800 0.003 0.000 1.090 103 F CA 0.617 58.604 58.000 -0.022 0.000 1.293 103 F CB -0.555 38.419 39.000 -0.043 0.000 1.013 103 F HN -0.052 nan 8.300 nan 0.000 0.486 104 K N 0.309 120.801 120.400 0.155 0.000 2.025 104 K HA -0.098 4.222 4.320 0.000 0.000 0.207 104 K C 2.167 178.794 176.600 0.045 0.000 1.049 104 K CA 1.154 57.498 56.287 0.094 0.000 0.933 104 K CB -0.635 31.899 32.500 0.058 0.000 0.714 104 K HN 0.274 nan 8.250 nan 0.000 0.438 105 L N 0.852 122.056 121.223 -0.032 0.000 2.042 105 L HA -0.225 4.115 4.340 0.000 0.000 0.210 105 L C 2.512 179.372 176.870 -0.017 0.000 1.076 105 L CA 0.722 55.476 54.840 -0.144 0.000 0.749 105 L CB -0.470 41.346 42.059 -0.405 0.000 0.893 105 L HN 0.172 nan 8.230 nan 0.000 0.432 106 L N 0.238 121.490 121.223 0.048 0.000 2.056 106 L HA -0.042 4.298 4.340 0.000 0.000 0.207 106 L C 2.369 179.293 176.870 0.090 0.000 1.078 106 L CA 2.056 56.953 54.840 0.096 0.000 0.749 106 L CB -1.134 41.012 42.059 0.146 0.000 0.901 106 L HN 0.123 nan 8.230 nan 0.000 0.433 107 G N -0.834 108.037 108.800 0.118 0.000 2.440 107 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 107 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 107 G C 1.446 176.394 174.900 0.080 0.000 1.154 107 G CA 1.055 46.224 45.100 0.114 0.000 0.767 107 G HN 0.576 nan 8.290 nan 0.000 0.552 108 N N -0.284 118.466 118.700 0.085 0.000 2.142 108 N HA -0.069 4.671 4.740 0.000 0.000 0.186 108 N C 2.238 177.798 175.510 0.083 0.000 1.023 108 N CA 0.807 53.911 53.050 0.090 0.000 0.852 108 N CB -0.039 38.502 38.487 0.090 0.000 0.998 108 N HN 0.153 nan 8.380 nan 0.000 0.424 109 V N 1.605 121.573 119.914 0.091 0.000 2.295 109 V HA -0.201 3.919 4.120 0.000 0.000 0.246 109 V C 2.234 178.338 176.094 0.015 0.000 1.049 109 V CA 1.256 63.605 62.300 0.081 0.000 1.024 109 V CB -0.499 31.397 31.823 0.122 0.000 0.648 109 V HN 0.321 nan 8.190 nan 0.000 0.447 110 L N -0.031 121.186 121.223 -0.011 0.000 2.079 110 L HA -0.125 4.215 4.340 0.000 0.000 0.210 110 L C 2.309 179.127 176.870 -0.086 0.000 1.081 110 L CA 1.874 56.671 54.840 -0.072 0.000 0.752 110 L CB -0.568 41.395 42.059 -0.161 0.000 0.896 110 L HN 0.118 nan 8.230 nan 0.000 0.433 111 V N -1.094 118.803 119.914 -0.029 0.000 2.295 111 V HA -0.266 3.854 4.120 0.000 0.000 0.246 111 V C 2.529 178.562 176.094 -0.101 0.000 1.049 111 V CA 1.647 63.938 62.300 -0.016 0.000 1.024 111 V CB -0.434 31.476 31.823 0.145 0.000 0.648 111 V HN 0.369 nan 8.190 nan 0.000 0.447 112 V N -0.284 119.612 119.914 -0.029 0.000 2.332 112 V HA -0.232 3.888 4.120 0.000 0.000 0.248 112 V C 2.396 178.430 176.094 -0.100 0.000 1.055 112 V CA 1.941 64.221 62.300 -0.033 0.000 1.038 112 V CB -0.487 31.342 31.823 0.010 0.000 0.651 112 V HN 0.419 nan 8.190 nan 0.000 0.450 113 V N -0.350 119.500 119.914 -0.107 0.000 2.427 113 V HA -0.217 3.903 4.120 0.000 0.000 0.248 113 V C 2.276 178.268 176.094 -0.170 0.000 1.051 113 V CA 1.743 63.974 62.300 -0.116 0.000 1.048 113 V CB -0.486 31.287 31.823 -0.084 0.000 0.666 113 V HN 0.444 nan 8.190 nan 0.000 0.456 114 L N 0.099 121.148 121.223 -0.290 0.000 2.046 114 L HA -0.162 4.178 4.340 0.000 0.000 0.208 114 L C 2.737 179.282 176.870 -0.542 0.000 1.077 114 L CA 1.590 56.178 54.840 -0.420 0.000 0.747 114 L CB -0.809 40.778 42.059 -0.787 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -0.068 122.343 122.820 -0.681 0.000 1.877 115 A HA -0.234 4.086 4.320 0.000 0.000 0.216 115 A C 2.453 179.994 177.584 -0.072 0.000 1.186 115 A CA 1.631 53.491 52.037 -0.295 0.000 0.620 115 A CB -0.563 18.410 19.000 -0.044 0.000 0.822 115 A HN 0.306 nan 8.150 nan 0.000 0.443 116 R N -0.226 120.218 120.500 -0.094 0.000 2.081 116 R HA -0.121 4.219 4.340 0.000 0.000 0.235 116 R C 1.746 177.986 176.300 -0.100 0.000 1.131 116 R CA 1.646 57.705 56.100 -0.070 0.000 0.960 116 R CB -0.276 29.979 30.300 -0.075 0.000 0.856 116 R HN 0.600 nan 8.270 nan 0.000 0.436 117 N N -0.709 117.902 118.700 -0.149 0.000 2.300 117 N HA -0.100 4.640 4.740 0.000 0.000 0.179 117 N C 0.864 176.080 175.510 -0.490 0.000 1.016 117 N CA 1.070 53.924 53.050 -0.326 0.000 0.876 117 N CB 0.116 38.364 38.487 -0.399 0.000 0.979 117 N HN 0.192 nan 8.380 nan 0.000 0.432 118 F N 0.296 120.229 119.950 -0.029 0.000 2.682 118 F HA 0.287 4.814 4.527 0.000 0.000 0.308 118 F C 1.891 177.754 175.800 0.105 0.000 1.093 118 F CA 0.007 58.058 58.000 0.086 0.000 1.244 118 F CB 0.048 39.219 39.000 0.284 0.000 1.052 118 F HN -0.047 nan 8.300 nan 0.000 0.573 119 G N 1.352 110.259 108.800 0.179 0.000 2.698 119 G HA2 -0.488 3.472 3.960 0.000 0.000 0.337 119 G HA3 -0.488 3.472 3.960 0.000 0.000 0.337 119 G C 1.518 176.539 174.900 0.201 0.000 1.286 119 G CA 0.949 46.136 45.100 0.145 0.000 1.000 119 G HN 0.285 nan 8.290 nan 0.000 0.547 120 K N 0.742 121.231 120.400 0.148 0.000 2.089 120 K HA -0.178 4.142 4.320 0.000 0.000 0.210 120 K C 2.526 179.213 176.600 0.144 0.000 1.048 120 K CA 2.284 58.645 56.287 0.123 0.000 0.926 120 K CB -0.346 32.209 32.500 0.092 0.000 0.714 120 K HN 0.705 nan 8.250 nan 0.000 0.448 121 E N -0.616 119.711 120.200 0.211 0.000 2.153 121 E HA -0.173 4.177 4.350 0.000 0.000 0.194 121 E C 0.360 177.063 176.600 0.171 0.000 0.988 121 E CA 0.415 56.953 56.400 0.230 0.000 0.811 121 E CB -0.081 29.851 29.700 0.387 0.000 0.746 121 E HN 0.158 nan 8.360 nan 0.000 0.466 122 F N 2.975 122.944 119.950 0.032 0.000 2.652 122 F HA 0.016 4.543 4.527 0.000 0.000 0.352 122 F C 0.644 176.395 175.800 -0.082 0.000 1.259 122 F CA -0.318 57.606 58.000 -0.126 0.000 1.249 122 F CB -0.413 38.554 39.000 -0.056 0.000 1.628 122 F HN -0.216 nan 8.300 nan 0.000 0.654 123 T N 1.971 116.349 114.554 -0.294 0.000 2.813 123 T HA 0.200 4.550 4.350 0.000 0.000 0.297 123 T C -1.557 172.970 174.700 -0.290 0.000 1.036 123 T CA -1.452 60.523 62.100 -0.209 0.000 1.044 123 T CB 1.145 69.930 68.868 -0.138 0.000 0.993 123 T HN 0.187 nan 8.240 nan 0.000 0.535 124 P HA -0.092 nan 4.420 nan 0.000 0.216 124 P C 1.715 178.917 177.300 -0.163 0.000 1.153 124 P CA 0.544 63.564 63.100 -0.134 0.000 0.858 124 P CB -0.167 31.492 31.700 -0.068 0.000 0.789 125 V N -0.785 119.037 119.914 -0.153 0.000 2.307 125 V HA -0.196 3.924 4.120 0.000 0.000 0.245 125 V C 2.366 178.348 176.094 -0.185 0.000 1.045 125 V CA 1.457 63.676 62.300 -0.135 0.000 1.024 125 V CB -1.193 30.572 31.823 -0.098 0.000 0.651 125 V HN 0.047 nan 8.190 nan 0.000 0.449 126 L N 0.031 121.084 121.223 -0.283 0.000 2.046 126 L HA -0.195 4.145 4.340 0.000 0.000 0.208 126 L C 2.507 179.133 176.870 -0.408 0.000 1.077 126 L CA 2.051 56.679 54.840 -0.354 0.000 0.747 126 L CB -0.894 40.855 42.059 -0.516 0.000 0.896 126 L HN 0.395 nan 8.230 nan 0.000 0.432 127 Q N -0.864 118.536 119.800 -0.666 0.000 2.084 127 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 127 Q C 2.081 178.026 176.000 -0.092 0.000 0.978 127 Q CA 1.853 57.351 55.803 -0.507 0.000 0.844 127 Q CB -0.122 28.373 28.738 -0.405 0.000 0.898 127 Q HN 0.619 nan 8.270 nan 0.000 0.426 128 A N 1.189 123.944 122.820 -0.108 0.000 1.902 128 A HA -0.218 4.102 4.320 0.000 0.000 0.217 128 A C 1.648 179.214 177.584 -0.030 0.000 1.181 128 A CA 1.842 53.852 52.037 -0.045 0.000 0.623 128 A CB -0.571 18.394 19.000 -0.057 0.000 0.818 128 A HN 0.457 nan 8.150 nan 0.000 0.443 129 D N -0.909 119.453 120.400 -0.063 0.000 2.117 129 D HA -0.112 4.528 4.640 0.000 0.000 0.197 129 D C 1.541 177.756 176.300 -0.141 0.000 0.987 129 D CA 1.116 55.046 54.000 -0.116 0.000 0.829 129 D CB -0.445 40.255 40.800 -0.167 0.000 0.961 129 D HN 0.488 nan 8.370 nan 0.000 0.460 130 F N 1.179 121.109 119.950 -0.032 0.000 2.259 130 F HA -0.072 4.455 4.527 0.000 0.000 0.298 130 F C 2.535 178.376 175.800 0.067 0.000 1.088 130 F CA 0.669 58.703 58.000 0.057 0.000 1.358 130 F CB -0.003 39.099 39.000 0.170 0.000 1.040 130 F HN -0.139 nan 8.300 nan 0.000 0.505 131 Q N 0.560 120.477 119.800 0.194 0.000 2.124 131 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 131 Q C 2.134 178.183 176.000 0.082 0.000 0.977 131 Q CA 1.297 57.180 55.803 0.134 0.000 0.850 131 Q CB -0.428 28.365 28.738 0.092 0.000 0.901 131 Q HN 0.432 nan 8.270 nan 0.000 0.429 132 K N 0.005 120.424 120.400 0.032 0.000 2.097 132 K HA -0.088 4.232 4.320 0.000 0.000 0.206 132 K C 2.208 178.807 176.600 -0.002 0.000 1.049 132 K CA 1.136 57.422 56.287 -0.002 0.000 0.933 132 K CB -0.033 32.443 32.500 -0.039 0.000 0.717 132 K HN -0.004 nan 8.250 nan 0.000 0.442 133 V N 1.361 121.269 119.914 -0.010 0.000 2.270 133 V HA -0.222 3.898 4.120 0.000 0.000 0.245 133 V C 2.390 178.552 176.094 0.114 0.000 1.043 133 V CA 1.923 64.225 62.300 0.003 0.000 1.014 133 V CB -0.488 31.285 31.823 -0.083 0.000 0.645 133 V HN 0.243 nan 8.190 nan 0.000 0.447 134 V N -0.695 119.340 119.914 0.202 0.000 2.490 134 V HA -0.132 3.988 4.120 0.000 0.000 0.250 134 V C 2.411 178.581 176.094 0.127 0.000 1.061 134 V CA 1.890 64.343 62.300 0.256 0.000 1.064 134 V CB -1.327 30.645 31.823 0.248 0.000 0.670 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.433 124.303 122.820 0.083 0.000 1.873 135 A HA 0.115 4.435 4.320 0.000 0.000 0.215 135 A C 2.417 180.008 177.584 0.012 0.000 1.186 135 A CA 1.786 53.854 52.037 0.052 0.000 0.616 135 A CB -1.502 17.524 19.000 0.044 0.000 0.823 135 A HN 0.684 nan 8.150 nan 0.000 0.442 136 G N -0.506 108.287 108.800 -0.012 0.000 2.418 136 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 136 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 136 G C 1.509 176.332 174.900 -0.129 0.000 1.158 136 G CA 1.294 46.364 45.100 -0.050 0.000 0.771 136 G HN 0.306 nan 8.290 nan 0.000 0.545 137 V N 1.517 121.302 119.914 -0.215 0.000 2.270 137 V HA -0.113 4.008 4.120 0.000 0.000 0.245 137 V C 3.340 179.164 176.094 -0.450 0.000 1.043 137 V CA 2.032 64.000 62.300 -0.553 0.000 1.014 137 V CB -0.909 30.457 31.823 -0.761 0.000 0.645 137 V HN 0.469 nan 8.190 nan 0.000 0.447 138 A N 0.392 123.101 122.820 -0.185 0.000 1.940 138 A HA -0.250 4.070 4.320 0.000 0.000 0.219 138 A C 2.054 179.656 177.584 0.029 0.000 1.176 138 A CA 2.133 54.138 52.037 -0.052 0.000 0.631 138 A CB -0.708 18.365 19.000 0.121 0.000 0.814 138 A HN 0.603 nan 8.150 nan 0.000 0.446 139 N N 0.543 119.276 118.700 0.056 0.000 2.084 139 N HA -0.120 4.620 4.740 0.000 0.000 0.190 139 N C 1.889 177.507 175.510 0.180 0.000 1.030 139 N CA 1.757 54.912 53.050 0.176 0.000 0.849 139 N CB -0.695 37.844 38.487 0.087 0.000 1.012 139 N HN 0.462 nan 8.380 nan 0.000 0.423 140 A N 0.895 123.709 122.820 -0.010 0.000 1.972 140 A HA -0.028 4.292 4.320 0.000 0.000 0.219 140 A C 2.337 179.875 177.584 -0.077 0.000 1.169 140 A CA 0.893 52.904 52.037 -0.042 0.000 0.635 140 A CB -0.582 18.359 19.000 -0.099 0.000 0.810 140 A HN 0.226 nan 8.150 nan 0.000 0.446 141 L N -1.432 119.630 121.223 -0.269 0.000 2.179 141 L HA -0.036 4.304 4.340 0.000 0.000 0.208 141 L C 2.735 179.486 176.870 -0.199 0.000 1.096 141 L CA 0.863 55.416 54.840 -0.478 0.000 0.779 141 L CB -0.265 41.091 42.059 -1.172 0.000 0.922 141 L HN 0.422 nan 8.230 nan 0.000 0.443 142 A N -2.165 120.721 122.820 0.110 0.000 2.218 142 A HA -0.096 4.224 4.320 0.000 0.000 0.209 142 A C 1.933 179.571 177.584 0.090 0.000 1.168 142 A CA 0.145 52.380 52.037 0.330 0.000 0.804 142 A CB -0.670 18.524 19.000 0.323 0.000 0.834 142 A HN 0.346 nan 8.150 nan 0.000 0.482 143 H N -0.034 119.129 119.070 0.155 0.000 2.457 143 H HA -0.063 4.493 4.556 0.000 0.000 0.297 143 H C 1.552 176.913 175.328 0.054 0.000 1.092 143 H CA 1.029 57.207 56.048 0.216 0.000 1.309 143 H CB 0.244 30.111 29.762 0.175 0.000 1.382 143 H HN 0.205 nan 8.280 nan 0.000 0.535 144 R N 0.019 120.504 120.500 -0.024 0.000 2.293 144 R HA -0.103 4.237 4.340 0.000 0.000 0.219 144 R C 1.112 177.267 176.300 -0.241 0.000 1.091 144 R CA 0.605 56.612 56.100 -0.156 0.000 1.004 144 R CB -0.416 29.732 30.300 -0.254 0.000 0.865 144 R HN 0.471 nan 8.270 nan 0.000 0.469 145 Y N -0.876 119.365 120.300 -0.098 0.000 2.259 145 Y HA 0.104 4.654 4.550 0.000 0.000 0.285 145 Y C 1.503 177.291 175.900 -0.187 0.000 1.130 145 Y CA -0.124 57.883 58.100 -0.155 0.000 1.144 145 Y CB -0.982 37.342 38.460 -0.227 0.000 1.093 145 Y HN 0.017 nan 8.280 nan 0.000 0.507 146 H N 0.000 119.072 119.070 0.004 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 55.921 56.048 -0.212 0.000 1.023 146 H CB 0.000 29.439 29.762 -0.539 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496