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 3d4x_1_B DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.759 175.800 -0.068 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 2 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 3 L N 3.114 124.005 121.223 -0.553 0.000 2.322 3 L HA 0.582 4.933 4.340 0.018 0.000 0.281 3 L C 0.735 177.464 176.870 -0.234 0.000 1.014 3 L CA -0.774 53.815 54.840 -0.419 0.000 0.815 3 L CB 2.032 43.752 42.059 -0.564 0.000 1.247 3 L HN 0.338 nan 8.230 nan 0.000 0.421 4 T N -0.572 113.889 114.554 -0.154 0.000 2.795 4 T HA 0.169 4.530 4.350 0.018 0.000 0.314 4 T C 1.302 175.928 174.700 -0.122 0.000 1.069 4 T CA 0.064 62.098 62.100 -0.111 0.000 1.071 4 T CB 1.251 70.072 68.868 -0.077 0.000 0.988 4 T HN 0.673 nan 8.240 nan 0.000 0.543 5 A N 0.239 123.003 122.820 -0.093 0.000 1.940 5 A HA -0.097 4.234 4.320 0.018 0.000 0.219 5 A C 2.331 179.864 177.584 -0.085 0.000 1.176 5 A CA 1.941 53.926 52.037 -0.087 0.000 0.631 5 A CB -1.101 17.861 19.000 -0.064 0.000 0.814 5 A HN 1.060 nan 8.150 nan 0.000 0.446 6 E N -0.165 119.990 120.200 -0.076 0.000 2.072 6 E HA -0.218 4.143 4.350 0.018 0.000 0.191 6 E C 1.844 178.390 176.600 -0.090 0.000 0.985 6 E CA 1.267 57.626 56.400 -0.069 0.000 0.801 6 E CB -0.216 29.451 29.700 -0.056 0.000 0.750 6 E HN 0.704 nan 8.360 nan 0.000 0.452 7 E N 0.518 120.650 120.200 -0.113 0.000 2.085 7 E HA -0.197 4.164 4.350 0.018 0.000 0.194 7 E C 2.080 178.566 176.600 -0.190 0.000 0.994 7 E CA 1.402 57.712 56.400 -0.150 0.000 0.801 7 E CB 0.090 29.689 29.700 -0.168 0.000 0.743 7 E HN 0.208 nan 8.360 nan 0.000 0.453 8 K N -0.305 119.984 120.400 -0.185 0.000 2.032 8 K HA -0.129 4.202 4.320 0.018 0.000 0.209 8 K C 2.245 178.768 176.600 -0.128 0.000 1.048 8 K CA 1.176 57.352 56.287 -0.185 0.000 0.927 8 K CB -0.344 32.056 32.500 -0.166 0.000 0.712 8 K HN 0.174 nan 8.250 nan 0.000 0.441 9 G N 1.695 110.440 108.800 -0.092 0.000 2.446 9 G HA2 -0.246 3.725 3.960 0.018 0.000 0.217 9 G HA3 -0.246 3.725 3.960 0.018 0.000 0.217 9 G C 1.516 176.391 174.900 -0.040 0.000 1.168 9 G CA 0.638 45.706 45.100 -0.053 0.000 0.771 9 G HN 0.092 nan 8.290 nan 0.000 0.551 10 L N 0.004 121.191 121.223 -0.061 0.000 2.012 10 L HA -0.133 4.218 4.340 0.018 0.000 0.210 10 L C 3.026 179.895 176.870 -0.002 0.000 1.073 10 L CA 0.845 55.662 54.840 -0.038 0.000 0.748 10 L CB -0.532 41.487 42.059 -0.067 0.000 0.891 10 L HN 0.135 nan 8.230 nan 0.000 0.431 11 V N -0.126 119.703 119.914 -0.142 0.000 2.255 11 V HA -0.229 3.902 4.120 0.018 0.000 0.243 11 V C 2.187 178.340 176.094 0.098 0.000 1.038 11 V CA 1.781 63.925 62.300 -0.260 0.000 1.008 11 V CB -0.630 30.791 31.823 -0.670 0.000 0.645 11 V HN 0.466 nan 8.190 nan 0.000 0.449 12 N N 0.969 119.685 118.700 0.027 0.000 2.149 12 N HA -0.135 4.616 4.740 0.018 0.000 0.188 12 N C 1.852 177.456 175.510 0.156 0.000 1.019 12 N CA 1.605 54.723 53.050 0.115 0.000 0.857 12 N CB -0.776 37.730 38.487 0.032 0.000 0.997 12 N HN 0.532 nan 8.380 nan 0.000 0.426 13 G N 1.168 110.028 108.800 0.099 0.000 2.446 13 G HA2 -0.214 3.757 3.960 0.018 0.000 0.217 13 G HA3 -0.214 3.757 3.960 0.018 0.000 0.217 13 G C 1.604 176.555 174.900 0.086 0.000 1.168 13 G CA 0.594 45.742 45.100 0.079 0.000 0.771 13 G HN 0.268 nan 8.290 nan 0.000 0.551 14 L N -0.827 120.469 121.223 0.121 0.000 2.095 14 L HA 0.210 4.561 4.340 0.018 0.000 0.204 14 L C 2.414 179.336 176.870 0.086 0.000 1.080 14 L CA 1.091 55.918 54.840 -0.020 0.000 0.759 14 L CB -0.415 41.615 42.059 -0.047 0.000 0.914 14 L HN 0.451 nan 8.230 nan 0.000 0.439 15 W N 0.432 121.819 121.300 0.145 0.000 2.342 15 W HA -0.181 4.489 4.660 0.017 0.000 0.297 15 W C 1.955 178.552 176.519 0.129 0.000 1.213 15 W CA 1.458 58.913 57.345 0.182 0.000 1.251 15 W CB -0.389 29.229 29.460 0.264 0.000 1.136 15 W HN 0.383 nan 8.180 nan 0.000 0.526 16 G N 0.545 109.469 108.800 0.207 0.000 2.479 16 G HA2 -0.290 3.681 3.960 0.018 0.000 0.220 16 G HA3 -0.290 3.681 3.960 0.018 0.000 0.220 16 G C 1.487 176.418 174.900 0.051 0.000 1.115 16 G CA 0.837 46.002 45.100 0.108 0.000 0.757 16 G HN 0.282 nan 8.290 nan 0.000 0.560 17 K N -0.423 120.018 120.400 0.068 0.000 2.367 17 K HA 0.234 4.565 4.320 0.018 0.000 0.194 17 K C 0.241 176.958 176.600 0.194 0.000 1.027 17 K CA -0.345 56.034 56.287 0.153 0.000 1.075 17 K CB 0.985 33.645 32.500 0.267 0.000 0.845 17 K HN 0.116 nan 8.250 nan 0.000 0.529 18 V N 2.920 122.842 119.914 0.013 0.000 2.637 18 V HA -0.033 4.098 4.120 0.018 0.000 0.296 18 V C 0.457 176.399 176.094 -0.252 0.000 1.046 18 V CA -0.413 61.777 62.300 -0.184 0.000 1.066 18 V CB 0.782 32.171 31.823 -0.722 0.000 0.968 18 V HN 0.255 nan 8.190 nan 0.000 0.483 19 N N 4.258 122.814 118.700 -0.240 0.000 2.663 19 N HA 0.081 4.832 4.740 0.018 0.000 0.250 19 N C 0.853 176.225 175.510 -0.230 0.000 1.129 19 N CA -0.028 52.907 53.050 -0.192 0.000 0.995 19 N CB 1.254 39.663 38.487 -0.130 0.000 1.324 19 N HN 0.473 nan 8.380 nan 0.000 0.512 20 V N 1.851 121.627 119.914 -0.230 0.000 2.688 20 V HA -0.184 3.947 4.120 0.018 0.000 0.256 20 V C 1.785 177.826 176.094 -0.088 0.000 1.084 20 V CA 1.298 63.487 62.300 -0.185 0.000 1.103 20 V CB -0.229 31.540 31.823 -0.090 0.000 0.688 20 V HN 0.543 nan 8.190 nan 0.000 0.480 21 D N 0.240 120.595 120.400 -0.075 0.000 2.091 21 D HA -0.125 4.526 4.640 0.018 0.000 0.199 21 D C 2.203 178.470 176.300 -0.054 0.000 0.980 21 D CA 1.427 55.400 54.000 -0.045 0.000 0.831 21 D CB 0.093 40.872 40.800 -0.034 0.000 0.987 21 D HN 0.570 nan 8.370 nan 0.000 0.460 22 E N 0.267 120.423 120.200 -0.073 0.000 2.158 22 E HA -0.053 4.308 4.350 0.018 0.000 0.191 22 E C 2.268 178.814 176.600 -0.089 0.000 0.982 22 E CA 0.171 56.535 56.400 -0.059 0.000 0.823 22 E CB 0.379 30.059 29.700 -0.033 0.000 0.766 22 E HN 0.035 nan 8.360 nan 0.000 0.468 23 V N 0.848 120.654 119.914 -0.179 0.000 2.548 23 V HA -0.131 4.000 4.120 0.018 0.000 0.249 23 V C 2.294 178.308 176.094 -0.133 0.000 1.055 23 V CA 1.825 63.980 62.300 -0.243 0.000 1.065 23 V CB -0.732 30.853 31.823 -0.397 0.000 0.681 23 V HN 0.380 nan 8.190 nan 0.000 0.462 24 G N 0.406 109.155 108.800 -0.085 0.000 2.421 24 G HA2 -0.169 3.801 3.960 0.018 0.000 0.216 24 G HA3 -0.169 3.801 3.960 0.018 0.000 0.216 24 G C 1.620 176.505 174.900 -0.026 0.000 1.171 24 G CA 0.961 46.040 45.100 -0.035 0.000 0.775 24 G HN 0.570 nan 8.290 nan 0.000 0.543 25 G N -0.018 108.767 108.800 -0.026 0.000 2.421 25 G HA2 -0.081 3.889 3.960 0.018 0.000 0.217 25 G HA3 -0.081 3.889 3.960 0.018 0.000 0.217 25 G C 1.534 176.419 174.900 -0.026 0.000 1.143 25 G CA 1.034 46.124 45.100 -0.016 0.000 0.784 25 G HN 0.510 nan 8.290 nan 0.000 0.541 26 E N 0.228 120.408 120.200 -0.034 0.000 2.047 26 E HA -0.032 4.329 4.350 0.018 0.000 0.191 26 E C 2.837 179.407 176.600 -0.052 0.000 0.987 26 E CA 0.833 57.211 56.400 -0.038 0.000 0.799 26 E CB -0.120 29.573 29.700 -0.011 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.449 27 A N 0.895 123.684 122.820 -0.053 0.000 1.873 27 A HA -0.155 4.176 4.320 0.018 0.000 0.215 27 A C 2.097 179.665 177.584 -0.026 0.000 1.186 27 A CA 1.069 53.079 52.037 -0.046 0.000 0.616 27 A CB -0.609 18.358 19.000 -0.055 0.000 0.823 27 A HN 0.329 nan 8.150 nan 0.000 0.442 28 L N 0.226 121.437 121.223 -0.021 0.000 2.046 28 L HA 0.000 4.351 4.340 0.018 0.000 0.208 28 L C 2.376 179.207 176.870 -0.065 0.000 1.077 28 L CA 2.215 57.037 54.840 -0.031 0.000 0.747 28 L CB -1.132 40.924 42.059 -0.005 0.000 0.896 28 L HN 0.315 nan 8.230 nan 0.000 0.432 29 G N -0.600 108.169 108.800 -0.052 0.000 2.480 29 G HA2 -0.308 3.663 3.960 0.018 0.000 0.216 29 G HA3 -0.308 3.663 3.960 0.018 0.000 0.216 29 G C 1.748 176.605 174.900 -0.071 0.000 1.200 29 G CA 0.915 45.980 45.100 -0.058 0.000 0.782 29 G HN 0.402 nan 8.290 nan 0.000 0.554 30 R N -0.431 120.024 120.500 -0.074 0.000 2.120 30 R HA 0.010 4.361 4.340 0.018 0.000 0.234 30 R C 2.502 178.752 176.300 -0.084 0.000 1.123 30 R CA 0.930 56.974 56.100 -0.094 0.000 0.975 30 R CB -0.480 29.761 30.300 -0.098 0.000 0.866 30 R HN 0.376 nan 8.270 nan 0.000 0.446 31 L N 1.024 122.230 121.223 -0.027 0.000 2.013 31 L HA -0.199 4.152 4.340 0.018 0.000 0.212 31 L C 1.875 178.727 176.870 -0.030 0.000 1.073 31 L CA 1.784 56.648 54.840 0.041 0.000 0.753 31 L CB -0.238 41.852 42.059 0.051 0.000 0.890 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 L N -1.967 119.212 121.223 -0.073 0.000 2.156 32 L HA -0.130 4.221 4.340 0.018 0.000 0.208 32 L C 2.270 179.076 176.870 -0.107 0.000 1.095 32 L CA 0.499 55.291 54.840 -0.081 0.000 0.770 32 L CB -0.468 41.544 42.059 -0.078 0.000 0.914 32 L HN 0.127 nan 8.230 nan 0.000 0.439 33 V N -1.060 118.780 119.914 -0.124 0.000 2.346 33 V HA -0.172 3.958 4.120 0.018 0.000 0.244 33 V C 2.286 178.246 176.094 -0.224 0.000 1.037 33 V CA 1.306 63.522 62.300 -0.140 0.000 1.029 33 V CB -0.026 31.724 31.823 -0.122 0.000 0.663 33 V HN 0.160 nan 8.190 nan 0.000 0.454 34 V N -1.604 118.107 119.914 -0.339 0.000 2.407 34 V HA -0.090 4.041 4.120 0.018 0.000 0.245 34 V C 0.743 176.325 176.094 -0.854 0.000 1.041 34 V CA 1.221 63.156 62.300 -0.607 0.000 1.040 34 V CB -0.510 30.847 31.823 -0.777 0.000 0.671 34 V HN 0.583 nan 8.190 nan 0.000 0.455 35 Y N 0.048 120.092 120.300 -0.427 0.000 2.919 35 Y HA 0.412 4.971 4.550 0.015 0.000 0.341 35 Y C -2.007 173.328 175.900 -0.941 0.000 1.045 35 Y CA -2.892 54.611 58.100 -0.995 0.000 1.218 35 Y CB 0.465 38.272 38.460 -1.088 0.000 1.137 35 Y HN 0.196 nan 8.280 nan 0.000 0.577 36 P HA -0.103 nan 4.420 nan 0.000 0.229 36 P C 1.089 178.389 177.300 -0.000 0.000 1.160 36 P CA 0.931 63.947 63.100 -0.140 0.000 0.777 36 P CB -0.062 31.630 31.700 -0.013 0.000 0.814 37 W N 0.481 121.858 121.300 0.129 0.000 2.392 37 W HA -0.120 4.549 4.660 0.015 0.000 0.279 37 W C 1.575 178.184 176.519 0.151 0.000 1.225 37 W CA 1.558 58.964 57.345 0.101 0.000 1.233 37 W CB -2.554 26.961 29.460 0.092 0.000 1.122 37 W HN -0.072 nan 8.180 nan 0.000 0.561 38 T N -1.345 113.229 114.554 0.032 0.000 2.881 38 T HA -0.238 4.123 4.350 0.018 0.000 0.270 38 T C 1.560 176.503 174.700 0.404 0.000 1.068 38 T CA 1.640 63.925 62.100 0.309 0.000 1.131 38 T CB -0.735 68.239 68.868 0.177 0.000 0.871 38 T HN 0.462 nan 8.240 nan 0.000 0.479 39 Q N 0.604 120.535 119.800 0.219 0.000 2.308 39 Q HA -0.111 4.240 4.340 0.018 0.000 0.209 39 Q C 2.429 178.495 176.000 0.110 0.000 0.985 39 Q CA 1.226 57.146 55.803 0.195 0.000 0.881 39 Q CB -0.326 28.467 28.738 0.092 0.000 0.917 39 Q HN 0.617 nan 8.270 nan 0.000 0.443 40 R N 0.158 120.657 120.500 -0.001 0.000 2.152 40 R HA -0.131 4.220 4.340 0.018 0.000 0.232 40 R C 1.210 177.291 176.300 -0.366 0.000 1.117 40 R CA 1.144 57.115 56.100 -0.215 0.000 0.981 40 R CB 0.003 30.096 30.300 -0.345 0.000 0.870 40 R HN 0.195 nan 8.270 nan 0.000 0.451 41 F N -0.943 118.898 119.950 -0.183 0.000 2.615 41 F HA 0.102 4.639 4.527 0.017 0.000 0.297 41 F C 0.529 175.875 175.800 -0.756 0.000 1.124 41 F CA 0.395 58.108 58.000 -0.478 0.000 1.451 41 F CB 0.303 38.894 39.000 -0.683 0.000 1.103 41 F HN -0.083 nan 8.300 nan 0.000 0.569 42 F N -0.217 119.644 119.950 -0.148 0.000 2.923 42 F HA 0.249 4.786 4.527 0.018 0.000 0.314 42 F C 1.335 176.962 175.800 -0.290 0.000 1.196 42 F CA -0.690 57.006 58.000 -0.507 0.000 1.320 42 F CB -0.642 37.917 39.000 -0.735 0.000 0.953 42 F HN -0.075 nan 8.300 nan 0.000 0.505 43 E N 0.347 120.523 120.200 -0.040 0.000 2.118 43 E HA -0.185 4.176 4.350 0.018 0.000 0.195 43 E C 2.086 178.747 176.600 0.102 0.000 0.992 43 E CA 1.692 58.108 56.400 0.027 0.000 0.804 43 E CB -0.005 29.690 29.700 -0.009 0.000 0.741 43 E HN 0.362 nan 8.360 nan 0.000 0.458 44 S N -0.249 115.537 115.700 0.144 0.000 2.660 44 S HA 0.012 4.493 4.470 0.018 0.000 0.223 44 S C 1.091 175.938 174.600 0.412 0.000 0.963 44 S CA -0.023 58.313 58.200 0.228 0.000 0.932 44 S CB -0.100 63.222 63.200 0.204 0.000 0.775 44 S HN 0.070 nan 8.310 nan 0.000 0.531 45 F N 2.364 122.367 119.950 0.088 0.000 2.743 45 F HA 0.425 4.963 4.527 0.018 0.000 0.297 45 F C 1.896 177.726 175.800 0.050 0.000 1.131 45 F CA -0.338 57.708 58.000 0.077 0.000 1.426 45 F CB -0.326 38.731 39.000 0.096 0.000 1.116 45 F HN 0.507 nan 8.300 nan 0.000 0.583 46 G N -0.004 108.930 108.800 0.223 0.000 2.594 46 G HA2 -0.216 3.754 3.960 0.018 0.000 0.217 46 G HA3 -0.216 3.754 3.960 0.018 0.000 0.217 46 G C -0.983 173.980 174.900 0.105 0.000 1.163 46 G CA -0.344 44.830 45.100 0.124 0.000 1.074 46 G HN 0.153 nan 8.290 nan 0.000 0.589 47 D N 1.127 121.572 120.400 0.075 0.000 2.317 47 D HA 0.567 5.218 4.640 0.018 0.000 0.252 47 D C 0.846 177.181 176.300 0.059 0.000 1.174 47 D CA -0.032 54.001 54.000 0.056 0.000 0.866 47 D CB 0.459 41.281 40.800 0.036 0.000 1.127 47 D HN 0.488 nan 8.370 nan 0.000 0.467 48 L N 3.097 124.352 121.223 0.053 0.000 3.313 48 L HA 0.132 4.483 4.340 0.018 0.000 0.320 48 L C 1.149 178.035 176.870 0.026 0.000 1.304 48 L CA -0.216 54.651 54.840 0.044 0.000 0.920 48 L CB 0.427 42.522 42.059 0.060 0.000 1.357 48 L HN 0.361 nan 8.230 nan 0.000 0.602 49 S N -1.674 114.039 115.700 0.021 0.000 2.593 49 S HA 0.198 4.679 4.470 0.018 0.000 0.217 49 S C 0.601 175.204 174.600 0.006 0.000 0.966 49 S CA 0.131 58.339 58.200 0.015 0.000 0.914 49 S CB -0.045 63.164 63.200 0.015 0.000 0.776 49 S HN 0.444 nan 8.310 nan 0.000 0.523 50 S N -1.392 114.308 115.700 0.001 0.000 2.595 50 S HA 0.728 5.209 4.470 0.018 0.000 0.270 50 S C 0.644 175.234 174.600 -0.016 0.000 1.145 50 S CA -0.486 57.709 58.200 -0.008 0.000 0.825 50 S CB 0.728 63.924 63.200 -0.007 0.000 1.107 50 S HN 0.437 nan 8.310 nan 0.000 0.461 51 A N 1.057 123.861 122.820 -0.026 0.000 1.917 51 A HA -0.103 4.228 4.320 0.018 0.000 0.219 51 A C 1.613 179.179 177.584 -0.030 0.000 1.182 51 A CA 2.252 54.267 52.037 -0.037 0.000 0.633 51 A CB -1.167 17.805 19.000 -0.046 0.000 0.819 51 A HN 0.845 nan 8.150 nan 0.000 0.448 52 D N -0.145 120.241 120.400 -0.023 0.000 2.144 52 D HA -0.013 4.638 4.640 0.018 0.000 0.200 52 D C 2.222 178.514 176.300 -0.012 0.000 0.978 52 D CA 1.430 55.419 54.000 -0.019 0.000 0.833 52 D CB -0.386 40.405 40.800 -0.015 0.000 0.961 52 D HN 0.449 nan 8.370 nan 0.000 0.470 53 A N 0.616 123.432 122.820 -0.007 0.000 1.872 53 A HA -0.091 4.240 4.320 0.018 0.000 0.214 53 A C 2.343 179.930 177.584 0.005 0.000 1.187 53 A CA 0.734 52.772 52.037 0.002 0.000 0.614 53 A CB -0.657 18.348 19.000 0.009 0.000 0.826 53 A HN 0.144 nan 8.150 nan 0.000 0.442 54 I N -0.432 120.138 120.570 0.001 0.000 2.163 54 I HA -0.283 3.898 4.170 0.018 0.000 0.243 54 I C 2.462 178.575 176.117 -0.008 0.000 1.085 54 I CA 1.274 62.575 61.300 0.001 0.000 1.347 54 I CB -0.256 37.735 38.000 -0.015 0.000 1.044 54 I HN 0.238 nan 8.210 nan 0.000 0.408 55 M N -0.067 119.521 119.600 -0.019 0.000 2.319 55 M HA -0.055 4.436 4.480 0.018 0.000 0.265 55 M C 2.231 178.520 176.300 -0.018 0.000 1.068 55 M CA 1.374 56.659 55.300 -0.025 0.000 1.118 55 M CB -1.255 31.324 32.600 -0.035 0.000 1.395 55 M HN 0.363 nan 8.290 nan 0.000 0.435 56 S N -1.041 114.651 115.700 -0.013 0.000 2.556 56 S HA 0.091 4.572 4.470 0.018 0.000 0.216 56 S C 0.661 175.255 174.600 -0.010 0.000 0.970 56 S CA -0.544 57.648 58.200 -0.012 0.000 0.912 56 S CB -0.375 62.818 63.200 -0.012 0.000 0.790 56 S HN 0.373 nan 8.310 nan 0.000 0.504 57 N N 2.032 120.730 118.700 -0.004 0.000 2.452 57 N HA 0.220 4.971 4.740 0.018 0.000 0.266 57 N C 1.233 176.727 175.510 -0.026 0.000 1.209 57 N CA 0.607 53.656 53.050 -0.002 0.000 0.929 57 N CB 1.256 39.760 38.487 0.028 0.000 1.063 57 N HN 0.316 nan 8.380 nan 0.000 0.472 58 A N 5.800 128.595 122.820 -0.042 0.000 1.908 58 A HA -0.149 4.182 4.320 0.018 0.000 0.218 58 A C 2.023 179.539 177.584 -0.114 0.000 1.181 58 A CA 1.196 53.196 52.037 -0.062 0.000 0.627 58 A CB -0.146 18.820 19.000 -0.056 0.000 0.818 58 A HN 0.686 nan 8.150 nan 0.000 0.445 59 K N -0.301 119.983 120.400 -0.193 0.000 2.097 59 K HA -0.019 4.312 4.320 0.018 0.000 0.205 59 K C 2.009 178.350 176.600 -0.431 0.000 1.050 59 K CA 1.146 57.162 56.287 -0.452 0.000 0.938 59 K CB -0.796 31.247 32.500 -0.761 0.000 0.718 59 K HN 0.358 nan 8.250 nan 0.000 0.442 60 V N 1.801 121.647 119.914 -0.113 0.000 2.287 60 V HA -0.287 3.844 4.120 0.018 0.000 0.248 60 V C 2.257 178.377 176.094 0.042 0.000 1.053 60 V CA 1.874 64.225 62.300 0.085 0.000 1.027 60 V CB -0.384 31.485 31.823 0.076 0.000 0.646 60 V HN 0.321 nan 8.190 nan 0.000 0.447 61 K N 0.049 120.443 120.400 -0.010 0.000 2.026 61 K HA -0.100 4.231 4.320 0.018 0.000 0.208 61 K C 2.308 178.906 176.600 -0.004 0.000 1.048 61 K CA 1.485 57.767 56.287 -0.008 0.000 0.929 61 K CB -0.519 31.968 32.500 -0.021 0.000 0.713 61 K HN 0.474 nan 8.250 nan 0.000 0.439 62 A N 0.751 123.554 122.820 -0.027 0.000 1.865 62 A HA -0.254 4.077 4.320 0.018 0.000 0.217 62 A C 2.015 179.627 177.584 0.046 0.000 1.191 62 A CA 2.021 54.051 52.037 -0.011 0.000 0.623 62 A CB -0.890 18.081 19.000 -0.049 0.000 0.826 62 A HN 0.410 nan 8.150 nan 0.000 0.444 63 H N -0.444 118.627 119.070 0.001 0.000 2.353 63 H HA -0.027 4.540 4.556 0.018 0.000 0.300 63 H C 2.188 177.593 175.328 0.130 0.000 1.090 63 H CA 1.848 57.977 56.048 0.136 0.000 1.327 63 H CB -0.591 29.386 29.762 0.357 0.000 1.383 63 H HN 0.368 nan 8.280 nan 0.000 0.508 64 G N 0.349 109.194 108.800 0.075 0.000 2.469 64 G HA2 -0.337 3.634 3.960 0.018 0.000 0.219 64 G HA3 -0.337 3.634 3.960 0.018 0.000 0.219 64 G C 1.691 176.584 174.900 -0.012 0.000 1.150 64 G CA 1.092 46.200 45.100 0.014 0.000 0.763 64 G HN 0.394 nan 8.290 nan 0.000 0.561 65 K N 0.281 120.678 120.400 -0.005 0.000 2.026 65 K HA -0.030 4.301 4.320 0.018 0.000 0.208 65 K C 2.615 179.223 176.600 0.013 0.000 1.048 65 K CA 1.314 57.605 56.287 0.007 0.000 0.929 65 K CB -0.124 32.381 32.500 0.008 0.000 0.713 65 K HN 0.210 nan 8.250 nan 0.000 0.439 66 K N 0.363 120.748 120.400 -0.026 0.000 2.103 66 K HA -0.127 4.203 4.320 0.018 0.000 0.207 66 K C 1.998 178.590 176.600 -0.013 0.000 1.048 66 K CA 1.256 57.529 56.287 -0.025 0.000 0.930 66 K CB -0.110 32.361 32.500 -0.049 0.000 0.716 66 K HN -0.054 nan 8.250 nan 0.000 0.444 67 V N 1.145 121.009 119.914 -0.083 0.000 2.358 67 V HA -0.208 3.923 4.120 0.018 0.000 0.246 67 V C 2.051 178.240 176.094 0.158 0.000 1.047 67 V CA 1.385 63.700 62.300 0.025 0.000 1.035 67 V CB -0.290 31.532 31.823 -0.001 0.000 0.658 67 V HN 0.206 nan 8.190 nan 0.000 0.452 68 L N 0.532 121.841 121.223 0.144 0.000 2.217 68 L HA -0.040 4.311 4.340 0.018 0.000 0.211 68 L C 2.174 179.245 176.870 0.336 0.000 1.107 68 L CA 1.451 56.448 54.840 0.263 0.000 0.783 68 L CB -0.940 41.236 42.059 0.195 0.000 0.919 68 L HN 0.360 nan 8.230 nan 0.000 0.442 69 N N -1.026 117.803 118.700 0.216 0.000 2.142 69 N HA -0.150 4.600 4.740 0.018 0.000 0.186 69 N C 2.022 177.648 175.510 0.192 0.000 1.023 69 N CA 1.514 54.682 53.050 0.195 0.000 0.852 69 N CB -0.423 38.134 38.487 0.117 0.000 0.998 69 N HN 0.453 nan 8.380 nan 0.000 0.424 70 S N -0.051 115.766 115.700 0.195 0.000 2.423 70 S HA -0.047 4.434 4.470 0.018 0.000 0.231 70 S C 1.927 176.686 174.600 0.265 0.000 1.014 70 S CA 0.251 58.556 58.200 0.175 0.000 0.965 70 S CB -0.646 62.688 63.200 0.224 0.000 0.785 70 S HN 0.261 nan 8.310 nan 0.000 0.495 71 F N 2.448 122.517 119.950 0.199 0.000 2.186 71 F HA 0.034 4.572 4.527 0.018 0.000 0.299 71 F C 2.582 178.384 175.800 0.003 0.000 1.090 71 F CA 1.327 59.416 58.000 0.148 0.000 1.307 71 F CB -0.392 38.677 39.000 0.115 0.000 1.019 71 F HN 0.181 nan 8.300 nan 0.000 0.489 72 S N 0.006 115.880 115.700 0.290 0.000 2.382 72 S HA -0.189 4.292 4.470 0.018 0.000 0.228 72 S C 1.530 176.139 174.600 0.016 0.000 1.027 72 S CA 1.437 59.747 58.200 0.183 0.000 0.991 72 S CB -0.375 63.065 63.200 0.400 0.000 0.823 72 S HN 0.434 nan 8.310 nan 0.000 0.469 73 D N 1.166 121.561 120.400 -0.008 0.000 2.144 73 D HA -0.015 4.636 4.640 0.018 0.000 0.200 73 D C 2.151 178.330 176.300 -0.202 0.000 0.978 73 D CA 1.062 55.001 54.000 -0.102 0.000 0.833 73 D CB -0.799 39.922 40.800 -0.132 0.000 0.961 73 D HN 0.466 nan 8.370 nan 0.000 0.470 74 G N 1.045 109.702 108.800 -0.239 0.000 2.442 74 G HA2 -0.201 3.770 3.960 0.018 0.000 0.219 74 G HA3 -0.201 3.770 3.960 0.018 0.000 0.219 74 G C 1.749 176.522 174.900 -0.211 0.000 1.141 74 G CA 0.286 45.266 45.100 -0.201 0.000 0.763 74 G HN 0.258 nan 8.290 nan 0.000 0.554 75 L N 0.020 121.077 121.223 -0.277 0.000 2.217 75 L HA 0.020 4.371 4.340 0.018 0.000 0.211 75 L C 2.767 179.537 176.870 -0.168 0.000 1.107 75 L CA 0.661 55.339 54.840 -0.270 0.000 0.783 75 L CB -0.156 41.688 42.059 -0.359 0.000 0.919 75 L HN 0.060 nan 8.230 nan 0.000 0.442 76 K N 0.015 120.340 120.400 -0.125 0.000 2.062 76 K HA -0.023 4.307 4.320 0.018 0.000 0.205 76 K C 0.910 177.449 176.600 -0.102 0.000 1.051 76 K CA 0.917 57.150 56.287 -0.091 0.000 0.941 76 K CB -0.327 32.134 32.500 -0.066 0.000 0.719 76 K HN 0.349 nan 8.250 nan 0.000 0.440 77 N N 1.337 119.965 118.700 -0.121 0.000 2.376 77 N HA 0.025 4.776 4.740 0.018 0.000 0.249 77 N C 1.062 176.521 175.510 -0.085 0.000 1.140 77 N CA -0.013 52.974 53.050 -0.106 0.000 0.870 77 N CB 0.312 38.719 38.487 -0.133 0.000 1.124 77 N HN 0.037 nan 8.380 nan 0.000 0.505 78 I N 1.054 121.560 120.570 -0.107 0.000 2.454 78 I HA -0.201 3.980 4.170 0.018 0.000 0.254 78 I C 1.216 177.299 176.117 -0.056 0.000 1.156 78 I CA 1.569 62.803 61.300 -0.110 0.000 1.433 78 I CB 0.151 38.016 38.000 -0.224 0.000 1.082 78 I HN 0.062 nan 8.210 nan 0.000 0.432 79 D N -0.357 120.006 120.400 -0.062 0.000 2.340 79 D HA -0.036 4.615 4.640 0.018 0.000 0.220 79 D C 0.214 176.526 176.300 0.020 0.000 1.039 79 D CA 0.533 54.522 54.000 -0.018 0.000 0.866 79 D CB 0.153 40.924 40.800 -0.050 0.000 0.913 79 D HN 0.369 nan 8.370 nan 0.000 0.523 80 D N 0.364 120.768 120.400 0.007 0.000 2.945 80 D HA 0.138 4.789 4.640 0.018 0.000 0.340 80 D C 1.333 177.640 176.300 0.012 0.000 1.240 80 D CA -0.198 53.803 54.000 0.002 0.000 0.749 80 D CB 0.072 40.859 40.800 -0.022 0.000 1.217 80 D HN -0.105 nan 8.370 nan 0.000 0.514 81 L N 0.396 121.661 121.223 0.070 0.000 2.046 81 L HA -0.121 4.230 4.340 0.018 0.000 0.208 81 L C 2.282 179.247 176.870 0.160 0.000 1.077 81 L CA 1.020 55.952 54.840 0.154 0.000 0.747 81 L CB -0.117 42.046 42.059 0.173 0.000 0.896 81 L HN 0.188 nan 8.230 nan 0.000 0.432 82 K N -0.133 120.283 120.400 0.027 0.000 2.044 82 K HA -0.183 4.148 4.320 0.018 0.000 0.210 82 K C 2.059 178.681 176.600 0.037 0.000 1.049 82 K CA 1.550 57.824 56.287 -0.023 0.000 0.927 82 K CB -0.497 31.873 32.500 -0.217 0.000 0.713 82 K HN 0.421 nan 8.250 nan 0.000 0.443 83 G N 0.395 109.197 108.800 0.005 0.000 2.402 83 G HA2 -0.242 3.729 3.960 0.018 0.000 0.216 83 G HA3 -0.242 3.729 3.960 0.018 0.000 0.216 83 G C 1.551 176.428 174.900 -0.038 0.000 1.162 83 G CA 0.870 45.967 45.100 -0.005 0.000 0.777 83 G HN 0.381 nan 8.290 nan 0.000 0.539 84 A N -0.161 122.602 122.820 -0.096 0.000 2.019 84 A HA 0.222 4.553 4.320 0.018 0.000 0.219 84 A C 1.792 179.134 177.584 -0.402 0.000 1.164 84 A CA 0.967 52.832 52.037 -0.286 0.000 0.644 84 A CB -0.331 18.409 19.000 -0.432 0.000 0.805 84 A HN 0.326 nan 8.150 nan 0.000 0.449 85 F N -1.386 118.540 119.950 -0.040 0.000 2.678 85 F HA 0.391 4.929 4.527 0.020 0.000 0.305 85 F C 2.190 177.993 175.800 0.005 0.000 1.090 85 F CA -0.060 57.918 58.000 -0.037 0.000 1.272 85 F CB 0.007 38.954 39.000 -0.088 0.000 1.060 85 F HN 0.209 nan 8.300 nan 0.000 0.576 86 A N 0.334 123.239 122.820 0.142 0.000 1.908 86 A HA -0.172 4.159 4.320 0.018 0.000 0.218 86 A C 2.411 180.063 177.584 0.113 0.000 1.181 86 A CA 1.528 53.645 52.037 0.134 0.000 0.627 86 A CB -0.251 18.808 19.000 0.099 0.000 0.818 86 A HN 0.070 nan 8.150 nan 0.000 0.445 87 K N -0.282 120.167 120.400 0.082 0.000 2.057 87 K HA 0.023 4.354 4.320 0.018 0.000 0.206 87 K C 1.895 178.566 176.600 0.118 0.000 1.050 87 K CA 1.034 57.366 56.287 0.074 0.000 0.935 87 K CB -0.627 31.899 32.500 0.045 0.000 0.715 87 K HN 0.540 nan 8.250 nan 0.000 0.439 88 L N 0.882 122.203 121.223 0.165 0.000 2.141 88 L HA -0.114 4.237 4.340 0.018 0.000 0.209 88 L C 2.673 179.732 176.870 0.315 0.000 1.094 88 L CA 0.751 55.748 54.840 0.262 0.000 0.763 88 L CB -0.374 41.873 42.059 0.313 0.000 0.908 88 L HN 0.149 nan 8.230 nan 0.000 0.437 89 S N -0.169 115.664 115.700 0.223 0.000 2.356 89 S HA -0.209 4.272 4.470 0.018 0.000 0.223 89 S C 1.857 176.564 174.600 0.179 0.000 1.032 89 S CA 1.418 59.762 58.200 0.239 0.000 1.005 89 S CB -0.088 63.252 63.200 0.232 0.000 0.867 89 S HN 0.419 nan 8.310 nan 0.000 0.449 90 E N 0.348 120.614 120.200 0.110 0.000 2.058 90 E HA -0.196 4.165 4.350 0.018 0.000 0.194 90 E C 2.119 178.717 176.600 -0.002 0.000 0.997 90 E CA 1.424 57.844 56.400 0.033 0.000 0.801 90 E CB -0.380 29.346 29.700 0.042 0.000 0.746 90 E HN 0.423 nan 8.360 nan 0.000 0.450 91 L N 0.754 122.006 121.223 0.048 0.000 1.989 91 L HA -0.221 4.130 4.340 0.018 0.000 0.211 91 L C 2.113 178.934 176.870 -0.080 0.000 1.071 91 L CA 2.066 56.896 54.840 -0.016 0.000 0.749 91 L CB -0.476 41.585 42.059 0.004 0.000 0.890 91 L HN 0.099 nan 8.230 nan 0.000 0.431 92 H N -2.183 116.899 119.070 0.020 0.000 2.423 92 H HA -0.152 4.416 4.556 0.019 0.000 0.297 92 H C 2.317 177.606 175.328 -0.065 0.000 1.075 92 H CA 1.668 57.764 56.048 0.080 0.000 1.342 92 H CB -0.535 29.444 29.762 0.362 0.000 1.395 92 H HN 0.564 nan 8.280 nan 0.000 0.530 93 C N 0.426 119.559 119.300 -0.279 0.000 2.610 93 C HA -0.118 4.353 4.460 0.018 0.000 0.285 93 C C 2.366 177.158 174.990 -0.330 0.000 1.267 93 C CA 1.219 59.794 59.018 -0.739 0.000 1.716 93 C CB -0.535 26.465 27.740 -1.234 0.000 2.117 93 C HN 0.553 nan 8.230 nan 0.000 0.481 94 D N 0.454 120.708 120.400 -0.243 0.000 2.097 94 D HA -0.082 4.568 4.640 0.018 0.000 0.197 94 D C 2.275 178.418 176.300 -0.262 0.000 0.984 94 D CA 1.299 55.211 54.000 -0.147 0.000 0.826 94 D CB -0.337 40.427 40.800 -0.061 0.000 0.973 94 D HN 0.625 nan 8.370 nan 0.000 0.460 95 K N -0.024 120.191 120.400 -0.308 0.000 2.276 95 K HA 0.172 4.503 4.320 0.018 0.000 0.198 95 K C 2.138 178.404 176.600 -0.557 0.000 1.052 95 K CA 0.231 56.308 56.287 -0.349 0.000 0.984 95 K CB 0.356 32.752 32.500 -0.173 0.000 0.836 95 K HN 0.208 nan 8.250 nan 0.000 0.490 96 L N 0.284 121.218 121.223 -0.482 0.000 2.556 96 L HA 0.191 4.542 4.340 0.018 0.000 0.226 96 L C -0.182 176.601 176.870 -0.145 0.000 1.089 96 L CA -0.130 54.527 54.840 -0.304 0.000 0.864 96 L CB -0.550 41.350 42.059 -0.265 0.000 1.067 96 L HN 0.215 nan 8.230 nan 0.000 0.477 97 H N -0.670 118.437 119.070 0.062 0.000 2.741 97 H HA -0.113 4.454 4.556 0.018 0.000 0.305 97 H C -0.107 175.341 175.328 0.200 0.000 1.169 97 H CA 0.220 56.340 56.048 0.120 0.000 1.144 97 H CB -2.152 27.682 29.762 0.119 0.000 1.397 97 H HN 0.091 nan 8.280 nan 0.000 0.409 98 V N 1.664 121.661 119.914 0.140 0.000 2.408 98 V HA 0.004 4.135 4.120 0.018 0.000 0.267 98 V C 1.111 177.203 176.094 -0.004 0.000 1.047 98 V CA -0.469 61.748 62.300 -0.138 0.000 0.937 98 V CB 1.475 33.123 31.823 -0.292 0.000 0.999 98 V HN 0.279 nan 8.190 nan 0.000 0.472 99 D N 8.206 128.586 120.400 -0.034 0.000 2.520 99 D HA 0.024 4.675 4.640 0.018 0.000 0.243 99 D C -1.399 174.592 176.300 -0.516 0.000 1.160 99 D CA -1.453 52.461 54.000 -0.144 0.000 0.877 99 D CB 1.695 42.462 40.800 -0.055 0.000 1.150 99 D HN 0.251 nan 8.370 nan 0.000 0.494 100 P HA -0.127 nan 4.420 nan 0.000 0.221 100 P C 0.996 177.898 177.300 -0.664 0.000 1.145 100 P CA 0.669 63.125 63.100 -1.074 0.000 0.795 100 P CB 0.267 31.597 31.700 -0.615 0.000 0.775 101 E N -0.270 119.708 120.200 -0.370 0.000 2.233 101 E HA -0.199 4.162 4.350 0.018 0.000 0.199 101 E C 1.470 177.944 176.600 -0.209 0.000 1.004 101 E CA 0.921 57.194 56.400 -0.213 0.000 0.819 101 E CB -0.844 28.775 29.700 -0.134 0.000 0.738 101 E HN 0.412 nan 8.360 nan 0.000 0.478 102 N N 0.078 118.583 118.700 -0.325 0.000 2.459 102 N HA -0.078 4.673 4.740 0.018 0.000 0.181 102 N C 1.512 176.938 175.510 -0.140 0.000 1.046 102 N CA 0.484 53.410 53.050 -0.206 0.000 0.904 102 N CB -0.211 38.176 38.487 -0.165 0.000 0.964 102 N HN 0.161 nan 8.380 nan 0.000 0.444 103 F N 1.645 121.547 119.950 -0.080 0.000 2.186 103 F HA 0.027 4.564 4.527 0.018 0.000 0.299 103 F C 2.302 178.063 175.800 -0.065 0.000 1.090 103 F CA 0.526 58.473 58.000 -0.088 0.000 1.307 103 F CB -0.610 38.305 39.000 -0.141 0.000 1.019 103 F HN -0.049 nan 8.300 nan 0.000 0.489 104 R N 0.353 120.907 120.500 0.089 0.000 2.096 104 R HA -0.114 4.237 4.340 0.018 0.000 0.235 104 R C 2.201 178.504 176.300 0.004 0.000 1.127 104 R CA 1.264 57.387 56.100 0.039 0.000 0.968 104 R CB -0.730 29.572 30.300 0.003 0.000 0.861 104 R HN 0.307 nan 8.270 nan 0.000 0.440 105 L N 0.335 121.516 121.223 -0.071 0.000 2.046 105 L HA -0.190 4.160 4.340 0.018 0.000 0.208 105 L C 2.363 179.214 176.870 -0.032 0.000 1.077 105 L CA 0.753 55.482 54.840 -0.186 0.000 0.747 105 L CB -0.528 41.254 42.059 -0.462 0.000 0.896 105 L HN 0.193 nan 8.230 nan 0.000 0.432 106 L N 0.551 121.795 121.223 0.034 0.000 2.141 106 L HA -0.043 4.308 4.340 0.018 0.000 0.209 106 L C 2.323 179.232 176.870 0.064 0.000 1.094 106 L CA 1.997 56.883 54.840 0.076 0.000 0.763 106 L CB -1.242 40.887 42.059 0.118 0.000 0.908 106 L HN 0.127 nan 8.230 nan 0.000 0.437 107 G N -0.710 108.136 108.800 0.078 0.000 2.404 107 G HA2 -0.289 3.682 3.960 0.018 0.000 0.215 107 G HA3 -0.289 3.682 3.960 0.018 0.000 0.215 107 G C 1.430 176.383 174.900 0.088 0.000 1.174 107 G CA 0.714 45.868 45.100 0.090 0.000 0.780 107 G HN 0.441 nan 8.290 nan 0.000 0.537 108 N N 0.355 119.110 118.700 0.091 0.000 2.188 108 N HA -0.076 4.675 4.740 0.018 0.000 0.184 108 N C 2.280 177.848 175.510 0.097 0.000 1.018 108 N CA 0.825 53.938 53.050 0.106 0.000 0.858 108 N CB -0.509 38.045 38.487 0.112 0.000 0.989 108 N HN 0.169 nan 8.380 nan 0.000 0.426 109 V N 1.399 121.374 119.914 0.102 0.000 2.407 109 V HA -0.173 3.958 4.120 0.018 0.000 0.248 109 V C 2.313 178.413 176.094 0.009 0.000 1.055 109 V CA 1.024 63.370 62.300 0.076 0.000 1.049 109 V CB -0.473 31.413 31.823 0.105 0.000 0.662 109 V HN 0.211 nan 8.190 nan 0.000 0.455 110 L N -0.127 121.092 121.223 -0.007 0.000 2.017 110 L HA -0.100 4.251 4.340 0.018 0.000 0.208 110 L C 2.354 179.179 176.870 -0.075 0.000 1.073 110 L CA 1.884 56.684 54.840 -0.066 0.000 0.745 110 L CB -0.521 41.460 42.059 -0.130 0.000 0.894 110 L HN 0.115 nan 8.230 nan 0.000 0.432 111 V N -0.902 119.008 119.914 -0.007 0.000 2.332 111 V HA -0.370 3.760 4.120 0.018 0.000 0.248 111 V C 2.661 178.694 176.094 -0.102 0.000 1.055 111 V CA 1.953 64.257 62.300 0.007 0.000 1.038 111 V CB -0.914 31.015 31.823 0.176 0.000 0.651 111 V HN 0.674 nan 8.190 nan 0.000 0.450 112 C N -0.694 118.587 119.300 -0.032 0.000 2.429 112 C HA -0.107 4.364 4.460 0.018 0.000 0.277 112 C C 2.745 177.691 174.990 -0.073 0.000 1.262 112 C CA 0.936 59.932 59.018 -0.037 0.000 1.733 112 C CB -0.825 26.914 27.740 -0.001 0.000 2.010 112 C HN 0.457 nan 8.230 nan 0.000 0.483 113 V N 0.884 120.750 119.914 -0.079 0.000 2.427 113 V HA -0.195 3.936 4.120 0.018 0.000 0.248 113 V C 2.272 178.342 176.094 -0.041 0.000 1.051 113 V CA 1.714 63.994 62.300 -0.032 0.000 1.048 113 V CB -0.587 31.194 31.823 -0.070 0.000 0.666 113 V HN 0.557 nan 8.190 nan 0.000 0.456 114 L N 0.101 121.181 121.223 -0.239 0.000 2.141 114 L HA -0.118 4.233 4.340 0.018 0.000 0.209 114 L C 2.669 179.245 176.870 -0.490 0.000 1.094 114 L CA 1.440 56.074 54.840 -0.343 0.000 0.763 114 L CB -0.715 41.001 42.059 -0.572 0.000 0.908 114 L HN 0.352 nan 8.230 nan 0.000 0.437 115 A N -1.236 121.171 122.820 -0.689 0.000 1.929 115 A HA -0.238 4.093 4.320 0.018 0.000 0.216 115 A C 2.264 179.808 177.584 -0.066 0.000 1.176 115 A CA 1.227 53.009 52.037 -0.425 0.000 0.628 115 A CB -0.836 18.040 19.000 -0.207 0.000 0.816 115 A HN 0.467 nan 8.150 nan 0.000 0.444 116 H N -1.217 117.784 119.070 -0.115 0.000 2.352 116 H HA -0.168 4.398 4.556 0.017 0.000 0.299 116 H C 1.886 177.126 175.328 -0.146 0.000 1.097 116 H CA 2.013 58.007 56.048 -0.090 0.000 1.311 116 H CB -0.105 29.616 29.762 -0.067 0.000 1.377 116 H HN 0.669 nan 8.280 nan 0.000 0.504 117 H N -1.443 117.492 119.070 -0.225 0.000 2.415 117 H HA -0.060 4.507 4.556 0.017 0.000 0.297 117 H C 1.487 176.502 175.328 -0.522 0.000 1.048 117 H CA 0.985 56.768 56.048 -0.442 0.000 1.365 117 H CB 0.135 29.537 29.762 -0.599 0.000 1.421 117 H HN 0.328 nan 8.280 nan 0.000 0.533 118 F N 0.067 120.014 119.950 -0.005 0.000 2.731 118 F HA 0.190 4.727 4.527 0.017 0.000 0.298 118 F C 1.889 177.720 175.800 0.051 0.000 1.106 118 F CA 0.538 58.554 58.000 0.026 0.000 1.329 118 F CB 0.282 39.321 39.000 0.065 0.000 1.100 118 F HN 0.221 nan 8.300 nan 0.000 0.592 119 G N 0.880 109.775 108.800 0.159 0.000 2.622 119 G HA2 -0.513 3.458 3.960 0.018 0.000 0.307 119 G HA3 -0.513 3.458 3.960 0.018 0.000 0.307 119 G C 1.014 176.048 174.900 0.224 0.000 1.226 119 G CA 1.047 46.231 45.100 0.140 0.000 0.997 119 G HN 0.415 nan 8.290 nan 0.000 0.551 120 H N 1.133 120.276 119.070 0.123 0.000 2.422 120 H HA -0.025 4.541 4.556 0.017 0.000 0.298 120 H C 2.192 177.606 175.328 0.144 0.000 1.098 120 H CA 2.361 58.480 56.048 0.117 0.000 1.315 120 H CB -0.252 29.556 29.762 0.075 0.000 1.382 120 H HN 0.440 nan 8.280 nan 0.000 0.523 121 D N -0.335 120.152 120.400 0.145 0.000 2.265 121 D HA -0.163 4.488 4.640 0.018 0.000 0.208 121 D C 0.133 176.491 176.300 0.096 0.000 0.977 121 D CA 0.601 54.663 54.000 0.102 0.000 0.871 121 D CB -0.451 40.475 40.800 0.211 0.000 0.925 121 D HN 0.324 nan 8.370 nan 0.000 0.485 122 F N 2.573 122.520 119.950 -0.004 0.000 2.626 122 F HA 0.116 4.653 4.527 0.015 0.000 0.353 122 F C 0.321 176.097 175.800 -0.039 0.000 1.230 122 F CA -0.949 57.048 58.000 -0.006 0.000 1.298 122 F CB -0.690 38.345 39.000 0.059 0.000 1.670 122 F HN -0.270 nan 8.300 nan 0.000 0.633 123 N N 4.588 123.149 118.700 -0.232 0.000 2.374 123 N HA -0.044 4.707 4.740 0.018 0.000 0.241 123 N C -1.470 173.893 175.510 -0.245 0.000 1.262 123 N CA -0.843 52.072 53.050 -0.226 0.000 0.880 123 N CB 0.138 38.516 38.487 -0.182 0.000 1.105 123 N HN 0.197 nan 8.380 nan 0.000 0.438 124 P HA -0.168 nan 4.420 nan 0.000 0.217 124 P C 1.008 178.237 177.300 -0.118 0.000 1.148 124 P CA 1.663 64.705 63.100 -0.097 0.000 0.834 124 P CB 0.288 31.963 31.700 -0.042 0.000 0.783 125 Q N -1.333 118.394 119.800 -0.122 0.000 2.163 125 Q HA -0.018 4.333 4.340 0.018 0.000 0.198 125 Q C 2.097 178.023 176.000 -0.123 0.000 0.954 125 Q CA 0.860 56.604 55.803 -0.098 0.000 0.851 125 Q CB -0.512 28.182 28.738 -0.073 0.000 0.928 125 Q HN 0.128 nan 8.270 nan 0.000 0.459 126 V N 1.455 121.257 119.914 -0.187 0.000 2.427 126 V HA -0.274 3.857 4.120 0.018 0.000 0.248 126 V C 2.354 178.291 176.094 -0.262 0.000 1.051 126 V CA 1.862 64.048 62.300 -0.189 0.000 1.048 126 V CB -0.486 31.194 31.823 -0.239 0.000 0.666 126 V HN 0.402 nan 8.190 nan 0.000 0.456 127 Q N -0.050 119.434 119.800 -0.527 0.000 2.050 127 Q HA -0.228 4.122 4.340 0.018 0.000 0.202 127 Q C 2.311 178.300 176.000 -0.018 0.000 0.980 127 Q CA 2.049 57.614 55.803 -0.397 0.000 0.840 127 Q CB -0.272 28.295 28.738 -0.286 0.000 0.898 127 Q HN 0.620 nan 8.270 nan 0.000 0.424 128 A N 0.885 123.683 122.820 -0.037 0.000 1.892 128 A HA -0.192 4.139 4.320 0.018 0.000 0.218 128 A C 2.281 179.879 177.584 0.023 0.000 1.188 128 A CA 2.011 54.054 52.037 0.010 0.000 0.631 128 A CB -1.031 17.961 19.000 -0.013 0.000 0.822 128 A HN 0.576 nan 8.150 nan 0.000 0.447 129 A N -1.715 121.092 122.820 -0.021 0.000 1.930 129 A HA 0.047 4.378 4.320 0.018 0.000 0.217 129 A C 1.907 179.423 177.584 -0.112 0.000 1.175 129 A CA 1.377 53.359 52.037 -0.092 0.000 0.627 129 A CB -0.662 18.237 19.000 -0.169 0.000 0.815 129 A HN 0.460 nan 8.150 nan 0.000 0.443 130 F N 0.131 120.104 119.950 0.039 0.000 2.407 130 F HA -0.102 4.435 4.527 0.017 0.000 0.299 130 F C 2.650 178.544 175.800 0.156 0.000 1.097 130 F CA 1.238 59.320 58.000 0.137 0.000 1.422 130 F CB 0.065 39.213 39.000 0.247 0.000 1.067 130 F HN 0.223 nan 8.300 nan 0.000 0.539 131 Q N 0.471 120.426 119.800 0.258 0.000 2.083 131 Q HA -0.134 4.217 4.340 0.018 0.000 0.198 131 Q C 2.164 178.255 176.000 0.152 0.000 0.969 131 Q CA 1.082 57.001 55.803 0.193 0.000 0.838 131 Q CB -0.423 28.399 28.738 0.139 0.000 0.900 131 Q HN 0.405 nan 8.270 nan 0.000 0.436 132 K N 0.246 120.725 120.400 0.132 0.000 2.074 132 K HA -0.121 4.210 4.320 0.018 0.000 0.209 132 K C 2.231 178.986 176.600 0.259 0.000 1.048 132 K CA 1.450 57.846 56.287 0.182 0.000 0.926 132 K CB -0.212 32.406 32.500 0.197 0.000 0.713 132 K HN 0.005 nan 8.250 nan 0.000 0.444 133 V N 1.485 121.508 119.914 0.181 0.000 2.237 133 V HA -0.238 3.893 4.120 0.018 0.000 0.245 133 V C 2.478 178.669 176.094 0.162 0.000 1.046 133 V CA 2.023 64.413 62.300 0.150 0.000 1.007 133 V CB -0.659 31.157 31.823 -0.011 0.000 0.638 133 V HN 0.272 nan 8.190 nan 0.000 0.445 134 V N -0.395 119.674 119.914 0.258 0.000 2.407 134 V HA -0.163 3.968 4.120 0.018 0.000 0.248 134 V C 2.472 178.624 176.094 0.096 0.000 1.055 134 V CA 1.991 64.441 62.300 0.250 0.000 1.049 134 V CB -1.396 30.589 31.823 0.271 0.000 0.662 134 V HN 0.395 nan 8.190 nan 0.000 0.455 135 A N 1.412 124.272 122.820 0.067 0.000 1.877 135 A HA 0.018 4.349 4.320 0.018 0.000 0.216 135 A C 2.444 179.961 177.584 -0.112 0.000 1.186 135 A CA 2.149 54.178 52.037 -0.014 0.000 0.620 135 A CB -1.613 17.377 19.000 -0.016 0.000 0.822 135 A HN 0.758 nan 8.150 nan 0.000 0.443 136 G N -0.626 108.086 108.800 -0.146 0.000 2.418 136 G HA2 -0.114 3.857 3.960 0.018 0.000 0.217 136 G HA3 -0.114 3.857 3.960 0.018 0.000 0.217 136 G C 1.491 176.247 174.900 -0.241 0.000 1.158 136 G CA 1.318 46.239 45.100 -0.298 0.000 0.771 136 G HN 0.344 nan 8.290 nan 0.000 0.545 137 V N 1.460 121.234 119.914 -0.233 0.000 2.358 137 V HA -0.081 4.050 4.120 0.018 0.000 0.246 137 V C 3.305 179.117 176.094 -0.470 0.000 1.047 137 V CA 1.898 63.913 62.300 -0.474 0.000 1.035 137 V CB -0.884 30.659 31.823 -0.466 0.000 0.658 137 V HN 0.469 nan 8.190 nan 0.000 0.452 138 A N 0.529 123.200 122.820 -0.248 0.000 1.877 138 A HA -0.285 4.046 4.320 0.018 0.000 0.216 138 A C 2.046 179.550 177.584 -0.134 0.000 1.186 138 A CA 2.468 54.413 52.037 -0.153 0.000 0.620 138 A CB -0.883 18.127 19.000 0.017 0.000 0.822 138 A HN 0.628 nan 8.150 nan 0.000 0.443 139 N N 0.096 118.714 118.700 -0.136 0.000 2.043 139 N HA -0.086 4.665 4.740 0.018 0.000 0.193 139 N C 1.904 177.349 175.510 -0.108 0.000 1.037 139 N CA 1.744 54.728 53.050 -0.111 0.000 0.851 139 N CB -0.343 38.053 38.487 -0.152 0.000 1.027 139 N HN 0.472 nan 8.380 nan 0.000 0.422 140 A N 0.579 123.290 122.820 -0.181 0.000 1.940 140 A HA -0.105 4.226 4.320 0.018 0.000 0.219 140 A C 2.110 179.638 177.584 -0.092 0.000 1.176 140 A CA 1.129 53.095 52.037 -0.119 0.000 0.631 140 A CB -0.810 18.134 19.000 -0.093 0.000 0.814 140 A HN 0.253 nan 8.150 nan 0.000 0.446 141 L N -1.048 119.977 121.223 -0.331 0.000 2.201 141 L HA -0.140 4.211 4.340 0.018 0.000 0.212 141 L C 2.789 179.622 176.870 -0.061 0.000 1.105 141 L CA 0.840 55.428 54.840 -0.419 0.000 0.775 141 L CB -0.254 41.061 42.059 -1.240 0.000 0.913 141 L HN 0.440 nan 8.230 nan 0.000 0.440 142 A N -1.920 120.906 122.820 0.011 0.000 2.169 142 A HA -0.157 4.174 4.320 0.018 0.000 0.212 142 A C 2.130 179.833 177.584 0.199 0.000 1.153 142 A CA 0.427 52.492 52.037 0.047 0.000 0.756 142 A CB -0.701 18.288 19.000 -0.019 0.000 0.813 142 A HN 0.453 nan 8.150 nan 0.000 0.471 143 H N 0.081 119.218 119.070 0.111 0.000 2.457 143 H HA 0.027 4.593 4.556 0.018 0.000 0.294 143 H C 0.616 176.046 175.328 0.169 0.000 1.064 143 H CA 1.155 57.266 56.048 0.105 0.000 1.330 143 H CB 0.261 30.053 29.762 0.050 0.000 1.395 143 H HN 0.190 nan 8.280 nan 0.000 0.541 144 K N 0.539 121.050 120.400 0.185 0.000 2.417 144 K HA 0.026 4.357 4.320 0.018 0.000 0.196 144 K C -0.452 176.290 176.600 0.236 0.000 1.023 144 K CA -0.169 56.190 56.287 0.120 0.000 1.122 144 K CB -0.263 32.314 32.500 0.129 0.000 0.850 144 K HN 0.310 nan 8.250 nan 0.000 0.521 145 Y N 1.389 121.755 120.300 0.109 0.000 2.346 145 Y HA 0.025 4.587 4.550 0.020 0.000 0.330 145 Y C 1.083 177.073 175.900 0.151 0.000 1.178 145 Y CA -0.021 58.156 58.100 0.129 0.000 1.331 145 Y CB 0.581 39.095 38.460 0.090 0.000 1.253 145 Y HN 0.286 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.567 4.556 0.018 0.000 0.296 146 H CA 0.000 56.081 56.048 0.055 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496