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 3b75_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.982 176.094 -0.186 0.000 1.182 1 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 1 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 2 H N 5.372 124.426 119.070 -0.025 0.000 2.761 2 H HA 0.575 5.131 4.556 -0.000 0.000 0.284 2 H C -0.381 174.924 175.328 -0.038 0.000 1.105 2 H CA -0.110 55.920 56.048 -0.029 0.000 1.352 2 H CB 1.315 31.064 29.762 -0.023 0.000 1.423 2 H HN 0.426 nan 8.280 nan 0.000 0.464 3 L N 2.799 124.062 121.223 0.067 0.000 2.317 3 L HA 0.221 4.561 4.340 -0.000 0.000 0.281 3 L C 0.851 177.720 176.870 -0.001 0.000 1.024 3 L CA -0.999 53.844 54.840 0.005 0.000 0.810 3 L CB 1.660 43.693 42.059 -0.044 0.000 1.240 3 L HN 0.540 nan 8.230 nan 0.000 0.427 4 T N -0.893 113.651 114.554 -0.016 0.000 2.888 4 T HA 0.142 4.492 4.350 -0.000 0.000 0.301 4 T C -1.934 172.748 174.700 -0.030 0.000 1.001 4 T CA -1.317 60.769 62.100 -0.023 0.000 1.147 4 T CB 0.940 69.793 68.868 -0.026 0.000 0.931 4 T HN 0.366 nan 8.240 nan 0.000 0.541 5 P HA -0.001 nan 4.420 nan 0.000 0.228 5 P C 1.270 178.551 177.300 -0.033 0.000 1.151 5 P CA 0.487 63.570 63.100 -0.028 0.000 0.770 5 P CB 0.177 31.863 31.700 -0.023 0.000 0.786 6 E N 0.807 120.987 120.200 -0.033 0.000 2.007 6 E HA -0.257 4.093 4.350 -0.000 0.000 0.203 6 E C 1.855 178.425 176.600 -0.051 0.000 1.020 6 E CA 1.578 57.956 56.400 -0.036 0.000 0.845 6 E CB -0.433 29.247 29.700 -0.034 0.000 0.779 6 E HN 0.184 nan 8.360 nan 0.000 0.466 7 E N 0.386 120.550 120.200 -0.060 0.000 2.132 7 E HA -0.349 4.001 4.350 -0.000 0.000 0.218 7 E C 2.170 178.705 176.600 -0.108 0.000 1.058 7 E CA 1.840 58.186 56.400 -0.090 0.000 0.882 7 E CB -0.277 29.373 29.700 -0.084 0.000 0.774 7 E HN 0.187 nan 8.360 nan 0.000 0.467 8 K N 0.471 120.821 120.400 -0.084 0.000 2.089 8 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 8 K C 2.079 178.629 176.600 -0.084 0.000 1.048 8 K CA 2.031 58.266 56.287 -0.087 0.000 0.926 8 K CB -0.082 32.385 32.500 -0.055 0.000 0.714 8 K HN 0.196 nan 8.250 nan 0.000 0.448 9 S N -0.870 114.795 115.700 -0.059 0.000 2.503 9 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 9 S C 1.883 176.464 174.600 -0.033 0.000 1.003 9 S CA 0.222 58.400 58.200 -0.037 0.000 0.910 9 S CB 0.520 63.708 63.200 -0.020 0.000 0.790 9 S HN 0.361 nan 8.310 nan 0.000 0.514 10 A N 1.049 123.838 122.820 -0.052 0.000 2.248 10 A HA 0.287 4.607 4.320 -0.000 0.000 0.210 10 A C 1.873 179.434 177.584 -0.037 0.000 1.174 10 A CA 0.957 52.968 52.037 -0.043 0.000 0.750 10 A CB -0.460 18.506 19.000 -0.058 0.000 0.780 10 A HN 0.425 nan 8.150 nan 0.000 0.478 11 V N -1.103 118.757 119.914 -0.089 0.000 2.854 11 V HA -0.105 4.015 4.120 -0.000 0.000 0.236 11 V C 2.781 178.897 176.094 0.035 0.000 1.157 11 V CA 1.774 63.966 62.300 -0.181 0.000 1.187 11 V CB -0.461 31.048 31.823 -0.524 0.000 0.949 11 V HN 0.720 nan 8.190 nan 0.000 0.488 12 T N 0.173 114.731 114.554 0.006 0.000 2.680 12 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 12 T C 1.820 176.619 174.700 0.165 0.000 1.033 12 T CA 2.154 64.314 62.100 0.100 0.000 1.152 12 T CB -0.635 68.261 68.868 0.048 0.000 0.859 12 T HN 0.469 nan 8.240 nan 0.000 0.452 13 A N 1.154 124.034 122.820 0.100 0.000 1.898 13 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 13 A C 2.508 180.137 177.584 0.076 0.000 1.181 13 A CA 1.278 53.361 52.037 0.076 0.000 0.620 13 A CB -0.781 18.238 19.000 0.032 0.000 0.819 13 A HN 0.554 nan 8.150 nan 0.000 0.442 14 L N -1.924 119.366 121.223 0.112 0.000 2.313 14 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 14 L C 2.317 179.273 176.870 0.142 0.000 1.119 14 L CA 0.559 55.394 54.840 -0.009 0.000 0.809 14 L CB -0.218 41.867 42.059 0.044 0.000 0.933 14 L HN 0.772 nan 8.230 nan 0.000 0.449 15 W N 0.148 121.504 121.300 0.092 0.000 2.737 15 W HA -0.012 4.648 4.660 -0.000 0.000 0.262 15 W C 1.771 178.357 176.519 0.111 0.000 1.282 15 W CA 0.954 58.380 57.345 0.135 0.000 1.386 15 W CB 0.223 29.786 29.460 0.172 0.000 1.099 15 W HN 0.136 nan 8.180 nan 0.000 0.621 16 G N 0.967 109.882 108.800 0.192 0.000 2.403 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 16 G C 1.263 176.189 174.900 0.044 0.000 1.154 16 G CA 0.387 45.543 45.100 0.093 0.000 0.784 16 G HN 0.176 nan 8.290 nan 0.000 0.538 17 K N 0.348 120.798 120.400 0.084 0.000 2.630 17 K HA 0.220 4.540 4.320 -0.000 0.000 0.204 17 K C -0.371 176.365 176.600 0.226 0.000 1.024 17 K CA -0.292 56.087 56.287 0.154 0.000 1.157 17 K CB 0.516 33.148 32.500 0.221 0.000 0.899 17 K HN 0.112 nan 8.250 nan 0.000 0.501 18 V N 2.377 122.301 119.914 0.016 0.000 2.383 18 V HA 0.027 4.147 4.120 -0.000 0.000 0.275 18 V C 0.180 176.186 176.094 -0.147 0.000 1.036 18 V CA -1.056 61.178 62.300 -0.110 0.000 0.889 18 V CB 1.071 32.562 31.823 -0.553 0.000 0.985 18 V HN 0.298 nan 8.190 nan 0.000 0.459 19 N N 4.685 123.333 118.700 -0.086 0.000 2.394 19 N HA -0.024 4.716 4.740 -0.000 0.000 0.288 19 N C 1.014 176.459 175.510 -0.110 0.000 1.272 19 N CA 0.207 53.210 53.050 -0.078 0.000 1.004 19 N CB 1.043 39.501 38.487 -0.049 0.000 1.393 19 N HN 0.475 nan 8.380 nan 0.000 0.488 20 V N 1.727 121.570 119.914 -0.120 0.000 2.867 20 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 20 V C 1.263 177.322 176.094 -0.058 0.000 1.099 20 V CA 1.335 63.566 62.300 -0.115 0.000 1.122 20 V CB -0.240 31.534 31.823 -0.083 0.000 0.708 20 V HN 0.531 nan 8.190 nan 0.000 0.490 21 D N -0.462 119.912 120.400 -0.044 0.000 2.360 21 D HA 0.047 4.687 4.640 -0.000 0.000 0.210 21 D C 1.690 177.978 176.300 -0.020 0.000 1.047 21 D CA 0.436 54.422 54.000 -0.025 0.000 0.854 21 D CB 0.719 41.507 40.800 -0.020 0.000 0.936 21 D HN 0.547 nan 8.370 nan 0.000 0.514 22 E N -0.827 119.358 120.200 -0.026 0.000 2.571 22 E HA 0.068 4.418 4.350 -0.000 0.000 0.222 22 E C 1.611 178.209 176.600 -0.004 0.000 0.904 22 E CA 0.017 56.413 56.400 -0.007 0.000 1.157 22 E CB 1.369 31.070 29.700 0.002 0.000 1.158 22 E HN -0.074 nan 8.360 nan 0.000 0.540 23 V N -0.144 119.739 119.914 -0.051 0.000 2.949 23 V HA 0.061 4.181 4.120 -0.000 0.000 0.245 23 V C 2.154 178.198 176.094 -0.082 0.000 1.086 23 V CA 1.509 63.739 62.300 -0.117 0.000 1.097 23 V CB -0.045 31.639 31.823 -0.232 0.000 0.762 23 V HN 0.346 nan 8.190 nan 0.000 0.470 24 G N 0.932 109.715 108.800 -0.027 0.000 2.440 24 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 24 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 24 G C 1.618 176.538 174.900 0.033 0.000 1.154 24 G CA 1.056 46.179 45.100 0.037 0.000 0.767 24 G HN 0.562 nan 8.290 nan 0.000 0.552 25 G N 0.209 109.020 108.800 0.017 0.000 2.408 25 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 25 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 25 G C 1.553 176.454 174.900 0.001 0.000 1.150 25 G CA 1.137 46.249 45.100 0.019 0.000 0.776 25 G HN 0.536 nan 8.290 nan 0.000 0.542 26 E N 0.201 120.392 120.200 -0.016 0.000 2.107 26 E HA 0.111 4.460 4.350 -0.000 0.000 0.191 26 E C 2.711 179.278 176.600 -0.055 0.000 0.982 26 E CA 0.889 57.268 56.400 -0.034 0.000 0.809 26 E CB -0.165 29.519 29.700 -0.026 0.000 0.756 26 E HN 0.325 nan 8.360 nan 0.000 0.459 27 A N 1.131 123.920 122.820 -0.051 0.000 1.873 27 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 27 A C 2.191 179.784 177.584 0.015 0.000 1.186 27 A CA 0.835 52.854 52.037 -0.029 0.000 0.616 27 A CB -0.653 18.336 19.000 -0.019 0.000 0.823 27 A HN 0.396 nan 8.150 nan 0.000 0.442 28 L N -0.499 120.743 121.223 0.032 0.000 2.046 28 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 28 L C 2.535 179.390 176.870 -0.025 0.000 1.077 28 L CA 1.842 56.697 54.840 0.025 0.000 0.747 28 L CB -0.903 41.184 42.059 0.046 0.000 0.896 28 L HN 0.469 nan 8.230 nan 0.000 0.432 29 G N -0.653 108.132 108.800 -0.025 0.000 2.422 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 29 G C 1.674 176.544 174.900 -0.050 0.000 1.146 29 G CA 0.369 45.447 45.100 -0.037 0.000 0.769 29 G HN 0.331 nan 8.290 nan 0.000 0.547 30 R N -0.715 119.753 120.500 -0.053 0.000 2.090 30 R HA 0.108 4.448 4.340 -0.000 0.000 0.228 30 R C 2.454 178.718 176.300 -0.059 0.000 1.110 30 R CA 0.724 56.779 56.100 -0.074 0.000 0.973 30 R CB -0.433 29.815 30.300 -0.087 0.000 0.869 30 R HN 0.363 nan 8.270 nan 0.000 0.440 31 L N 1.298 122.526 121.223 0.009 0.000 1.971 31 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 31 L C 1.902 178.767 176.870 -0.008 0.000 1.072 31 L CA 1.817 56.708 54.840 0.085 0.000 0.758 31 L CB -0.376 41.744 42.059 0.102 0.000 0.889 31 L HN 0.126 nan 8.230 nan 0.000 0.433 32 L N -1.684 119.513 121.223 -0.043 0.000 2.191 32 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 32 L C 2.228 179.041 176.870 -0.095 0.000 1.103 32 L CA 0.679 55.482 54.840 -0.063 0.000 0.769 32 L CB -0.690 41.340 42.059 -0.050 0.000 0.908 32 L HN 0.183 nan 8.230 nan 0.000 0.438 33 V N -1.361 118.486 119.914 -0.112 0.000 2.500 33 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 33 V C 2.192 178.162 176.094 -0.208 0.000 1.039 33 V CA 0.899 63.123 62.300 -0.127 0.000 1.053 33 V CB 0.511 32.270 31.823 -0.106 0.000 0.695 33 V HN 0.156 nan 8.190 nan 0.000 0.463 34 V N -1.371 118.349 119.914 -0.323 0.000 2.788 34 V HA -0.036 4.084 4.120 -0.000 0.000 0.251 34 V C 0.590 176.140 176.094 -0.907 0.000 1.068 34 V CA 1.107 63.044 62.300 -0.605 0.000 1.090 34 V CB -0.549 30.834 31.823 -0.734 0.000 0.710 34 V HN 0.610 nan 8.190 nan 0.000 0.467 35 Y N -0.828 119.254 120.300 -0.363 0.000 2.658 35 Y HA 0.407 4.956 4.550 -0.000 0.000 0.362 35 Y C -2.070 173.275 175.900 -0.926 0.000 1.017 35 Y CA -2.845 54.725 58.100 -0.883 0.000 1.134 35 Y CB 0.524 38.384 38.460 -1.000 0.000 1.144 35 Y HN 0.163 nan 8.280 nan 0.000 0.655 36 P HA -0.155 nan 4.420 nan 0.000 0.222 36 P C 1.281 178.565 177.300 -0.026 0.000 1.147 36 P CA 1.380 64.405 63.100 -0.125 0.000 0.790 36 P CB -0.064 31.642 31.700 0.009 0.000 0.780 37 W N 0.294 121.666 121.300 0.120 0.000 2.538 37 W HA -0.098 4.561 4.660 -0.000 0.000 0.254 37 W C 1.287 177.894 176.519 0.147 0.000 1.249 37 W CA 1.425 58.828 57.345 0.097 0.000 1.253 37 W CB -2.407 27.102 29.460 0.082 0.000 1.130 37 W HN -0.066 nan 8.180 nan 0.000 0.618 38 T N -1.830 112.619 114.554 -0.174 0.000 3.035 38 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 38 T C 1.512 176.394 174.700 0.304 0.000 1.109 38 T CA 1.383 63.565 62.100 0.136 0.000 1.119 38 T CB -0.535 68.335 68.868 0.003 0.000 0.900 38 T HN 0.456 nan 8.240 nan 0.000 0.503 39 Q N 0.562 120.462 119.800 0.166 0.000 2.291 39 Q HA 0.036 4.375 4.340 -0.000 0.000 0.206 39 Q C 2.506 178.566 176.000 0.101 0.000 0.976 39 Q CA 0.797 56.703 55.803 0.171 0.000 0.875 39 Q CB -0.242 28.550 28.738 0.091 0.000 0.927 39 Q HN 0.523 nan 8.270 nan 0.000 0.450 40 R N -0.216 120.289 120.500 0.010 0.000 2.127 40 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 40 R C 1.275 177.370 176.300 -0.341 0.000 1.134 40 R CA 1.166 57.155 56.100 -0.184 0.000 0.975 40 R CB -0.067 30.045 30.300 -0.313 0.000 0.865 40 R HN 0.268 nan 8.270 nan 0.000 0.447 41 F N -1.546 118.248 119.950 -0.260 0.000 2.811 41 F HA 0.040 4.566 4.527 -0.000 0.000 0.301 41 F C 0.532 175.768 175.800 -0.941 0.000 1.151 41 F CA 0.513 58.160 58.000 -0.587 0.000 1.412 41 F CB 0.333 38.889 39.000 -0.740 0.000 1.113 41 F HN -0.095 nan 8.300 nan 0.000 0.579 42 F N -0.945 118.911 119.950 -0.156 0.000 2.790 42 F HA 0.233 4.760 4.527 -0.000 0.000 0.371 42 F C 1.221 176.877 175.800 -0.240 0.000 1.293 42 F CA -0.393 57.325 58.000 -0.470 0.000 1.205 42 F CB -0.150 38.412 39.000 -0.729 0.000 1.047 42 F HN -0.130 nan 8.300 nan 0.000 0.510 43 E N 0.167 120.361 120.200 -0.010 0.000 2.208 43 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 43 E C 2.235 178.909 176.600 0.124 0.000 0.988 43 E CA 1.119 57.550 56.400 0.051 0.000 0.828 43 E CB 0.083 29.786 29.700 0.005 0.000 0.763 43 E HN 0.285 nan 8.360 nan 0.000 0.478 44 S N -0.299 115.497 115.700 0.159 0.000 2.584 44 S HA -0.072 4.397 4.470 -0.000 0.000 0.240 44 S C 1.120 175.980 174.600 0.433 0.000 0.975 44 S CA 0.550 58.904 58.200 0.256 0.000 0.949 44 S CB -0.380 62.973 63.200 0.254 0.000 0.761 44 S HN 0.284 nan 8.310 nan 0.000 0.536 45 F N 0.958 120.959 119.950 0.086 0.000 2.727 45 F HA 0.321 4.848 4.527 -0.000 0.000 0.302 45 F C 1.924 177.750 175.800 0.043 0.000 1.097 45 F CA -0.133 57.908 58.000 0.069 0.000 1.330 45 F CB 0.368 39.416 39.000 0.079 0.000 1.084 45 F HN 0.526 nan 8.300 nan 0.000 0.578 46 G N 0.729 109.651 108.800 0.204 0.000 2.527 46 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.262 46 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.262 46 G C -0.591 174.368 174.900 0.099 0.000 1.153 46 G CA -0.136 45.031 45.100 0.111 0.000 0.954 46 G HN 0.185 nan 8.290 nan 0.000 0.552 47 D N 1.522 121.963 120.400 0.068 0.000 2.358 47 D HA 0.460 5.099 4.640 -0.000 0.000 0.258 47 D C 0.988 177.326 176.300 0.063 0.000 1.223 47 D CA 0.259 54.291 54.000 0.053 0.000 0.886 47 D CB 0.189 41.008 40.800 0.032 0.000 1.120 47 D HN 0.423 nan 8.370 nan 0.000 0.482 48 L N 3.131 124.389 121.223 0.059 0.000 3.431 48 L HA 0.108 4.448 4.340 -0.000 0.000 0.316 48 L C 1.398 178.288 176.870 0.033 0.000 1.305 48 L CA -0.131 54.742 54.840 0.055 0.000 0.995 48 L CB 0.458 42.562 42.059 0.076 0.000 1.411 48 L HN 0.265 nan 8.230 nan 0.000 0.610 49 S N -0.422 115.293 115.700 0.025 0.000 2.486 49 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 49 S C 0.838 175.443 174.600 0.009 0.000 1.011 49 S CA 0.789 59.000 58.200 0.019 0.000 0.921 49 S CB 0.181 63.392 63.200 0.019 0.000 0.785 49 S HN 0.533 nan 8.310 nan 0.000 0.517 50 T N -2.043 112.514 114.554 0.004 0.000 2.896 50 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 50 T C -2.583 172.111 174.700 -0.010 0.000 1.108 50 T CA -1.590 60.508 62.100 -0.004 0.000 1.004 50 T CB 1.246 70.112 68.868 -0.004 0.000 1.159 50 T HN -0.291 nan 8.240 nan 0.000 0.499 51 P HA -0.119 nan 4.420 nan 0.000 0.215 51 P C 1.049 178.335 177.300 -0.022 0.000 1.163 51 P CA 1.251 64.334 63.100 -0.029 0.000 0.894 51 P CB -0.025 31.653 31.700 -0.037 0.000 0.791 52 D N -0.972 119.417 120.400 -0.018 0.000 2.123 52 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 52 D C 1.993 178.288 176.300 -0.008 0.000 0.992 52 D CA 1.700 55.692 54.000 -0.013 0.000 0.833 52 D CB -0.803 39.990 40.800 -0.012 0.000 0.954 52 D HN 0.076 nan 8.370 nan 0.000 0.455 53 A N 0.468 123.286 122.820 -0.004 0.000 1.902 53 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 53 A C 2.553 180.142 177.584 0.008 0.000 1.181 53 A CA 1.132 53.171 52.037 0.004 0.000 0.623 53 A CB -0.697 18.308 19.000 0.009 0.000 0.818 53 A HN 0.150 nan 8.150 nan 0.000 0.443 54 V N -0.083 119.834 119.914 0.005 0.000 2.295 54 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 54 V C 2.569 178.663 176.094 0.001 0.000 1.049 54 V CA 1.989 64.293 62.300 0.007 0.000 1.024 54 V CB -0.561 31.258 31.823 -0.007 0.000 0.648 54 V HN 0.511 nan 8.190 nan 0.000 0.447 55 M N 0.042 119.636 119.600 -0.010 0.000 2.419 55 M HA 0.096 4.576 4.480 -0.000 0.000 0.264 55 M C 1.910 178.204 176.300 -0.009 0.000 1.082 55 M CA 1.393 56.685 55.300 -0.014 0.000 1.119 55 M CB -1.170 31.417 32.600 -0.022 0.000 1.398 55 M HN 0.411 nan 8.290 nan 0.000 0.453 56 G N 0.038 108.834 108.800 -0.008 0.000 3.233 56 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.234 56 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.234 56 G C 0.397 175.291 174.900 -0.010 0.000 1.137 56 G CA -0.280 44.814 45.100 -0.009 0.000 0.763 56 G HN 0.334 nan 8.290 nan 0.000 0.549 57 N N 1.245 119.942 118.700 -0.005 0.000 2.470 57 N HA 0.170 4.910 4.740 -0.000 0.000 0.268 57 N C -1.667 173.822 175.510 -0.035 0.000 1.136 57 N CA -1.539 51.504 53.050 -0.011 0.000 0.961 57 N CB 2.239 40.736 38.487 0.017 0.000 1.067 57 N HN -0.140 nan 8.380 nan 0.000 0.468 58 P HA -0.007 nan 4.420 nan 0.000 0.221 58 P C 0.687 177.914 177.300 -0.123 0.000 1.150 58 P CA 1.183 64.240 63.100 -0.072 0.000 0.800 58 P CB 0.425 32.084 31.700 -0.068 0.000 0.787 59 K N -0.816 119.448 120.400 -0.226 0.000 2.228 59 K HA -0.005 4.314 4.320 -0.000 0.000 0.202 59 K C 1.787 178.192 176.600 -0.326 0.000 1.051 59 K CA 0.681 56.675 56.287 -0.488 0.000 0.960 59 K CB -0.368 31.519 32.500 -1.020 0.000 0.743 59 K HN -0.020 nan 8.250 nan 0.000 0.458 60 V N 1.709 121.578 119.914 -0.075 0.000 2.323 60 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 60 V C 1.952 178.091 176.094 0.076 0.000 1.041 60 V CA 1.611 63.971 62.300 0.099 0.000 1.025 60 V CB -0.276 31.591 31.823 0.074 0.000 0.656 60 V HN 0.252 nan 8.190 nan 0.000 0.451 61 K N 0.520 120.933 120.400 0.021 0.000 2.026 61 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 61 K C 2.347 178.964 176.600 0.029 0.000 1.048 61 K CA 1.519 57.818 56.287 0.019 0.000 0.929 61 K CB -0.499 31.999 32.500 -0.003 0.000 0.713 61 K HN 0.444 nan 8.250 nan 0.000 0.439 62 A N 1.165 123.993 122.820 0.013 0.000 1.883 62 A HA -0.253 4.066 4.320 -0.000 0.000 0.217 62 A C 2.005 179.638 177.584 0.081 0.000 1.186 62 A CA 2.028 54.078 52.037 0.022 0.000 0.624 62 A CB -0.794 18.195 19.000 -0.017 0.000 0.822 62 A HN 0.411 nan 8.150 nan 0.000 0.444 63 H N -0.860 118.242 119.070 0.053 0.000 2.403 63 H HA 0.099 4.654 4.556 -0.000 0.000 0.298 63 H C 2.136 177.536 175.328 0.121 0.000 1.059 63 H CA 1.416 57.549 56.048 0.142 0.000 1.363 63 H CB -0.435 29.502 29.762 0.292 0.000 1.410 63 H HN 0.364 nan 8.280 nan 0.000 0.528 64 G N 0.212 109.093 108.800 0.135 0.000 2.462 64 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.220 64 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.220 64 G C 1.632 176.562 174.900 0.049 0.000 1.121 64 G CA 0.832 45.982 45.100 0.083 0.000 0.758 64 G HN 0.368 nan 8.290 nan 0.000 0.559 65 K N -0.079 120.336 120.400 0.026 0.000 2.076 65 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 65 K C 2.520 179.134 176.600 0.022 0.000 1.051 65 K CA 0.750 57.051 56.287 0.024 0.000 0.949 65 K CB -0.012 32.497 32.500 0.015 0.000 0.726 65 K HN 0.145 nan 8.250 nan 0.000 0.443 66 K N 0.245 120.624 120.400 -0.034 0.000 2.148 66 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 66 K C 1.900 178.477 176.600 -0.038 0.000 1.050 66 K CA 0.941 57.192 56.287 -0.061 0.000 0.942 66 K CB 0.052 32.467 32.500 -0.142 0.000 0.724 66 K HN -0.070 nan 8.250 nan 0.000 0.446 67 V N 1.704 121.591 119.914 -0.044 0.000 2.244 67 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 67 V C 2.160 178.409 176.094 0.258 0.000 1.042 67 V CA 1.536 63.886 62.300 0.083 0.000 1.006 67 V CB -0.372 31.540 31.823 0.147 0.000 0.641 67 V HN 0.327 nan 8.190 nan 0.000 0.446 68 L N 0.326 121.722 121.223 0.289 0.000 2.043 68 L HA -0.187 4.152 4.340 -0.000 0.000 0.212 68 L C 2.394 179.511 176.870 0.411 0.000 1.075 68 L CA 2.055 57.138 54.840 0.405 0.000 0.752 68 L CB -0.858 41.328 42.059 0.210 0.000 0.891 68 L HN 0.474 nan 8.230 nan 0.000 0.432 69 G N -1.157 107.783 108.800 0.233 0.000 2.440 69 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 69 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 69 G C 1.622 176.619 174.900 0.162 0.000 1.154 69 G CA 0.737 45.950 45.100 0.188 0.000 0.767 69 G HN 0.578 nan 8.290 nan 0.000 0.552 70 A N 0.116 123.005 122.820 0.116 0.000 1.933 70 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 70 A C 2.181 179.844 177.584 0.132 0.000 1.175 70 A CA 1.149 53.203 52.037 0.028 0.000 0.628 70 A CB -0.485 18.523 19.000 0.013 0.000 0.814 70 A HN 0.343 nan 8.150 nan 0.000 0.444 71 F N 0.306 120.398 119.950 0.238 0.000 2.084 71 F HA -0.163 4.364 4.527 -0.000 0.000 0.296 71 F C 2.902 178.773 175.800 0.118 0.000 1.111 71 F CA 1.590 59.717 58.000 0.212 0.000 1.224 71 F CB -0.243 38.893 39.000 0.227 0.000 0.991 71 F HN 0.153 nan 8.300 nan 0.000 0.471 72 S N 0.027 116.009 115.700 0.470 0.000 2.380 72 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 72 S C 1.506 176.209 174.600 0.172 0.000 1.043 72 S CA 1.746 60.172 58.200 0.376 0.000 1.038 72 S CB -0.504 63.021 63.200 0.541 0.000 0.872 72 S HN 0.361 nan 8.310 nan 0.000 0.456 73 D N 0.818 121.274 120.400 0.093 0.000 2.158 73 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 73 D C 2.057 178.326 176.300 -0.052 0.000 0.995 73 D CA 1.295 55.258 54.000 -0.061 0.000 0.846 73 D CB -0.822 39.808 40.800 -0.282 0.000 0.941 73 D HN 0.484 nan 8.370 nan 0.000 0.456 74 G N 0.206 109.047 108.800 0.069 0.000 2.394 74 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 74 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 74 G C 1.528 176.496 174.900 0.113 0.000 1.176 74 G CA 0.184 45.417 45.100 0.222 0.000 0.786 74 G HN 0.166 nan 8.290 nan 0.000 0.533 75 L N 1.428 122.654 121.223 0.006 0.000 2.131 75 L HA 0.083 4.422 4.340 -0.000 0.000 0.210 75 L C 3.200 180.061 176.870 -0.016 0.000 1.092 75 L CA 1.569 56.348 54.840 -0.101 0.000 0.759 75 L CB -0.683 41.171 42.059 -0.340 0.000 0.903 75 L HN 0.285 nan 8.230 nan 0.000 0.435 76 A N -1.605 121.257 122.820 0.070 0.000 1.898 76 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 76 A C 1.173 178.790 177.584 0.054 0.000 1.181 76 A CA 1.040 53.137 52.037 0.099 0.000 0.620 76 A CB -0.563 18.567 19.000 0.217 0.000 0.819 76 A HN 0.528 nan 8.150 nan 0.000 0.442 77 H N -0.241 118.811 119.070 -0.030 0.000 2.410 77 H HA 0.365 4.921 4.556 -0.000 0.000 0.232 77 H C 0.256 175.574 175.328 -0.015 0.000 1.535 77 H CA -0.371 55.660 56.048 -0.029 0.000 1.310 77 H CB 0.346 30.079 29.762 -0.048 0.000 1.518 77 H HN 0.269 nan 8.280 nan 0.000 0.545 78 L N 0.799 122.057 121.223 0.057 0.000 2.478 78 L HA -0.111 4.229 4.340 -0.000 0.000 0.223 78 L C 1.623 178.495 176.870 0.004 0.000 1.140 78 L CA 0.772 55.625 54.840 0.022 0.000 0.842 78 L CB 0.023 42.068 42.059 -0.023 0.000 0.953 78 L HN 0.512 nan 8.230 nan 0.000 0.452 79 D N -1.823 118.584 120.400 0.012 0.000 2.350 79 D HA -0.057 4.583 4.640 -0.000 0.000 0.213 79 D C 0.380 176.687 176.300 0.010 0.000 1.031 79 D CA 0.165 54.165 54.000 -0.000 0.000 0.861 79 D CB -0.070 40.732 40.800 0.003 0.000 0.926 79 D HN 0.146 nan 8.370 nan 0.000 0.520 80 N N 0.106 118.833 118.700 0.045 0.000 2.732 80 N HA 0.111 4.851 4.740 -0.000 0.000 0.247 80 N C -0.481 175.068 175.510 0.064 0.000 1.305 80 N CA -0.261 52.816 53.050 0.045 0.000 0.762 80 N CB 0.778 39.308 38.487 0.071 0.000 1.361 80 N HN -0.168 nan 8.380 nan 0.000 0.545 81 L N 1.813 123.072 121.223 0.061 0.000 2.470 81 L HA 0.344 4.684 4.340 -0.000 0.000 0.219 81 L C 1.972 178.945 176.870 0.173 0.000 1.071 81 L CA 0.949 55.892 54.840 0.171 0.000 0.850 81 L CB -0.335 41.793 42.059 0.115 0.000 1.040 81 L HN 0.570 nan 8.230 nan 0.000 0.475 82 K N -0.647 119.762 120.400 0.015 0.000 2.305 82 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 82 K C 1.736 178.282 176.600 -0.091 0.000 1.047 82 K CA 0.994 57.233 56.287 -0.081 0.000 0.976 82 K CB 0.125 32.493 32.500 -0.220 0.000 0.765 82 K HN 0.279 nan 8.250 nan 0.000 0.474 83 G N -0.030 108.729 108.800 -0.067 0.000 2.459 83 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 83 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 83 G C 1.294 176.115 174.900 -0.130 0.000 1.155 83 G CA 0.675 45.727 45.100 -0.081 0.000 0.811 83 G HN 0.306 nan 8.290 nan 0.000 0.534 84 T N 0.750 115.189 114.554 -0.192 0.000 2.821 84 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 84 T C 1.538 175.926 174.700 -0.519 0.000 1.046 84 T CA 0.675 62.515 62.100 -0.433 0.000 1.139 84 T CB -0.242 68.235 68.868 -0.653 0.000 0.871 84 T HN 0.245 nan 8.240 nan 0.000 0.454 85 F N 0.485 120.338 119.950 -0.162 0.000 2.653 85 F HA 0.566 5.093 4.527 -0.000 0.000 0.304 85 F C 2.100 177.822 175.800 -0.130 0.000 1.092 85 F CA -0.614 57.285 58.000 -0.168 0.000 1.279 85 F CB -0.165 38.706 39.000 -0.215 0.000 1.044 85 F HN 0.089 nan 8.300 nan 0.000 0.564 86 A N -0.054 122.769 122.820 0.005 0.000 1.902 86 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 86 A C 2.292 179.875 177.584 -0.001 0.000 1.181 86 A CA 2.422 54.460 52.037 0.002 0.000 0.623 86 A CB -1.027 17.957 19.000 -0.026 0.000 0.818 86 A HN 0.274 nan 8.150 nan 0.000 0.443 87 T N 0.280 114.817 114.554 -0.028 0.000 2.708 87 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 87 T C 1.819 176.521 174.700 0.004 0.000 1.037 87 T CA 1.429 63.515 62.100 -0.024 0.000 1.146 87 T CB -0.376 68.465 68.868 -0.045 0.000 0.865 87 T HN 0.344 nan 8.240 nan 0.000 0.435 88 L N 0.746 121.985 121.223 0.027 0.000 2.127 88 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 88 L C 2.830 179.791 176.870 0.152 0.000 1.089 88 L CA 1.001 55.913 54.840 0.120 0.000 0.757 88 L CB -0.464 41.682 42.059 0.144 0.000 0.899 88 L HN 0.280 nan 8.230 nan 0.000 0.434 89 S N -0.541 115.191 115.700 0.053 0.000 2.345 89 S HA -0.243 4.227 4.470 -0.000 0.000 0.220 89 S C 1.995 176.577 174.600 -0.029 0.000 1.031 89 S CA 1.432 59.630 58.200 -0.003 0.000 0.996 89 S CB -0.177 63.025 63.200 0.002 0.000 0.882 89 S HN 0.397 nan 8.310 nan 0.000 0.445 90 E N 0.124 120.301 120.200 -0.038 0.000 2.097 90 E HA -0.202 4.147 4.350 -0.000 0.000 0.196 90 E C 2.095 178.645 176.600 -0.083 0.000 1.000 90 E CA 1.451 57.806 56.400 -0.074 0.000 0.804 90 E CB -0.281 29.390 29.700 -0.047 0.000 0.740 90 E HN 0.447 nan 8.360 nan 0.000 0.454 91 L N 0.470 121.666 121.223 -0.046 0.000 1.994 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 91 L C 2.080 178.860 176.870 -0.150 0.000 1.071 91 L CA 2.132 56.910 54.840 -0.102 0.000 0.745 91 L CB -0.697 41.293 42.059 -0.115 0.000 0.892 91 L HN 0.158 nan 8.230 nan 0.000 0.431 92 H N -2.259 116.793 119.070 -0.029 0.000 2.462 92 H HA -0.053 4.503 4.556 -0.000 0.000 0.292 92 H C 2.159 177.499 175.328 0.021 0.000 1.049 92 H CA 1.668 57.745 56.048 0.050 0.000 1.334 92 H CB -0.155 29.733 29.762 0.210 0.000 1.404 92 H HN 0.402 nan 8.280 nan 0.000 0.544 93 C N -0.519 118.760 119.300 -0.036 0.000 2.541 93 C HA 0.022 4.482 4.460 -0.000 0.000 0.284 93 C C 2.131 176.843 174.990 -0.463 0.000 1.341 93 C CA 0.228 59.051 59.018 -0.324 0.000 1.732 93 C CB 0.128 27.378 27.740 -0.817 0.000 2.126 93 C HN 0.585 nan 8.230 nan 0.000 0.505 94 D N 0.899 121.051 120.400 -0.414 0.000 2.216 94 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 94 D C 2.069 178.057 176.300 -0.520 0.000 0.960 94 D CA 1.157 54.899 54.000 -0.430 0.000 0.861 94 D CB -0.112 40.570 40.800 -0.196 0.000 0.985 94 D HN 0.476 nan 8.370 nan 0.000 0.493 95 K N 0.548 120.750 120.400 -0.330 0.000 2.190 95 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 95 K C 1.863 178.422 176.600 -0.068 0.000 1.045 95 K CA 0.600 56.801 56.287 -0.142 0.000 0.976 95 K CB -0.348 32.103 32.500 -0.081 0.000 0.849 95 K HN -0.010 nan 8.250 nan 0.000 0.468 96 L N 0.379 121.541 121.223 -0.101 0.000 2.446 96 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 96 L C 0.147 177.155 176.870 0.229 0.000 1.116 96 L CA 0.144 55.017 54.840 0.056 0.000 0.844 96 L CB -0.484 41.542 42.059 -0.055 0.000 0.970 96 L HN 0.435 nan 8.230 nan 0.000 0.457 97 H N -0.923 118.244 119.070 0.161 0.000 2.822 97 H HA -0.129 4.427 4.556 -0.000 0.000 0.295 97 H C 0.229 175.707 175.328 0.251 0.000 1.151 97 H CA 0.326 56.504 56.048 0.216 0.000 1.151 97 H CB -1.946 27.915 29.762 0.164 0.000 1.343 97 H HN 0.084 nan 8.280 nan 0.000 0.382 98 V N 1.803 121.842 119.914 0.210 0.000 2.509 98 V HA -0.085 4.035 4.120 -0.000 0.000 0.297 98 V C 1.374 177.402 176.094 -0.109 0.000 1.014 98 V CA 0.341 62.602 62.300 -0.065 0.000 1.127 98 V CB 0.833 32.456 31.823 -0.333 0.000 0.925 98 V HN 0.294 nan 8.190 nan 0.000 0.480 99 D N 8.460 128.799 120.400 -0.103 0.000 2.487 99 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 99 D C -1.278 174.718 176.300 -0.507 0.000 1.154 99 D CA -1.143 52.700 54.000 -0.262 0.000 0.876 99 D CB 1.768 42.484 40.800 -0.140 0.000 1.161 99 D HN 0.333 nan 8.370 nan 0.000 0.478 100 P HA -0.115 nan 4.420 nan 0.000 0.230 100 P C 0.956 178.025 177.300 -0.385 0.000 1.158 100 P CA 0.570 63.232 63.100 -0.730 0.000 0.769 100 P CB 0.351 31.898 31.700 -0.256 0.000 0.807 101 E N 0.973 121.025 120.200 -0.247 0.000 2.219 101 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 101 E C 1.757 178.292 176.600 -0.109 0.000 0.998 101 E CA 1.343 57.670 56.400 -0.121 0.000 0.818 101 E CB -0.803 28.844 29.700 -0.089 0.000 0.741 101 E HN 0.144 nan 8.360 nan 0.000 0.477 102 N N -0.513 118.075 118.700 -0.185 0.000 2.270 102 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 102 N C 1.675 177.181 175.510 -0.007 0.000 1.016 102 N CA 0.930 53.914 53.050 -0.109 0.000 0.870 102 N CB -0.337 38.093 38.487 -0.094 0.000 0.979 102 N HN 0.316 nan 8.380 nan 0.000 0.431 103 F N 1.531 121.459 119.950 -0.037 0.000 2.065 103 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 103 F C 2.792 178.586 175.800 -0.010 0.000 1.112 103 F CA 0.698 58.667 58.000 -0.050 0.000 1.212 103 F CB -0.151 38.804 39.000 -0.075 0.000 0.975 103 F HN 0.007 nan 8.300 nan 0.000 0.476 104 R N 1.009 121.621 120.500 0.186 0.000 2.096 104 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 104 R C 2.146 178.482 176.300 0.059 0.000 1.127 104 R CA 1.194 57.358 56.100 0.106 0.000 0.968 104 R CB -0.368 29.971 30.300 0.065 0.000 0.861 104 R HN 0.351 nan 8.270 nan 0.000 0.440 105 L N 0.401 121.615 121.223 -0.014 0.000 2.056 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 105 L C 2.455 179.333 176.870 0.014 0.000 1.078 105 L CA 0.596 55.366 54.840 -0.117 0.000 0.749 105 L CB -0.433 41.335 42.059 -0.484 0.000 0.901 105 L HN 0.247 nan 8.230 nan 0.000 0.433 106 L N 0.291 121.561 121.223 0.078 0.000 2.046 106 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 106 L C 2.325 179.289 176.870 0.157 0.000 1.077 106 L CA 2.060 56.988 54.840 0.147 0.000 0.747 106 L CB -0.943 41.239 42.059 0.205 0.000 0.896 106 L HN 0.122 nan 8.230 nan 0.000 0.432 107 G N -1.253 107.657 108.800 0.182 0.000 2.443 107 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 107 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 107 G C 1.391 176.335 174.900 0.074 0.000 1.131 107 G CA 0.857 46.053 45.100 0.160 0.000 0.775 107 G HN 0.566 nan 8.290 nan 0.000 0.547 108 N N -0.152 118.601 118.700 0.087 0.000 2.333 108 N HA -0.034 4.706 4.740 -0.000 0.000 0.178 108 N C 2.406 177.956 175.510 0.067 0.000 1.018 108 N CA 0.872 53.972 53.050 0.083 0.000 0.882 108 N CB 0.118 38.664 38.487 0.098 0.000 0.984 108 N HN 0.289 nan 8.380 nan 0.000 0.434 109 V N -0.216 119.746 119.914 0.079 0.000 2.453 109 V HA -0.057 4.063 4.120 -0.000 0.000 0.247 109 V C 2.054 178.127 176.094 -0.035 0.000 1.048 109 V CA 0.945 63.274 62.300 0.048 0.000 1.049 109 V CB -0.676 31.204 31.823 0.096 0.000 0.672 109 V HN 0.152 nan 8.190 nan 0.000 0.457 110 L N 0.424 121.618 121.223 -0.049 0.000 2.042 110 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 110 L C 2.488 179.242 176.870 -0.193 0.000 1.076 110 L CA 2.333 57.088 54.840 -0.142 0.000 0.749 110 L CB -0.547 41.377 42.059 -0.225 0.000 0.893 110 L HN 0.195 nan 8.230 nan 0.000 0.432 111 V N -1.197 118.644 119.914 -0.121 0.000 2.343 111 V HA -0.340 3.779 4.120 -0.000 0.000 0.247 111 V C 2.567 178.535 176.094 -0.210 0.000 1.051 111 V CA 1.903 64.131 62.300 -0.120 0.000 1.036 111 V CB -0.683 31.204 31.823 0.106 0.000 0.654 111 V HN 0.668 nan 8.190 nan 0.000 0.451 112 C N -0.804 118.434 119.300 -0.103 0.000 2.435 112 C HA -0.068 4.391 4.460 -0.000 0.000 0.279 112 C C 2.696 177.599 174.990 -0.145 0.000 1.321 112 C CA 0.655 59.620 59.018 -0.087 0.000 1.752 112 C CB -0.792 26.925 27.740 -0.037 0.000 1.959 112 C HN 0.450 nan 8.230 nan 0.000 0.500 113 V N 0.636 120.426 119.914 -0.207 0.000 2.407 113 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 113 V C 2.298 178.169 176.094 -0.372 0.000 1.041 113 V CA 1.538 63.681 62.300 -0.262 0.000 1.040 113 V CB -0.519 31.117 31.823 -0.311 0.000 0.671 113 V HN 0.528 nan 8.190 nan 0.000 0.455 114 L N 0.239 121.181 121.223 -0.468 0.000 2.131 114 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 114 L C 2.676 179.210 176.870 -0.559 0.000 1.092 114 L CA 1.489 56.032 54.840 -0.495 0.000 0.759 114 L CB -0.705 40.928 42.059 -0.711 0.000 0.903 114 L HN 0.366 nan 8.230 nan 0.000 0.435 115 A N -1.187 121.158 122.820 -0.792 0.000 1.930 115 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 115 A C 2.265 179.820 177.584 -0.048 0.000 1.175 115 A CA 1.328 53.119 52.037 -0.409 0.000 0.627 115 A CB -0.856 18.032 19.000 -0.186 0.000 0.815 115 A HN 0.484 nan 8.150 nan 0.000 0.443 116 H N -1.104 117.894 119.070 -0.119 0.000 2.352 116 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 116 H C 1.670 177.017 175.328 0.032 0.000 1.097 116 H CA 1.965 58.009 56.048 -0.007 0.000 1.311 116 H CB -0.132 29.647 29.762 0.029 0.000 1.377 116 H HN 0.732 nan 8.280 nan 0.000 0.504 117 H N -2.085 116.810 119.070 -0.291 0.000 2.544 117 H HA -0.017 4.539 4.556 -0.000 0.000 0.269 117 H C 0.684 175.586 175.328 -0.710 0.000 0.970 117 H CA 0.405 56.133 56.048 -0.533 0.000 1.219 117 H CB 0.483 29.875 29.762 -0.618 0.000 1.421 117 H HN 0.312 nan 8.280 nan 0.000 0.555 118 F N -0.706 119.252 119.950 0.013 0.000 2.817 118 F HA 0.226 4.753 4.527 -0.000 0.000 0.333 118 F C 1.782 177.617 175.800 0.058 0.000 1.085 118 F CA 0.429 58.453 58.000 0.040 0.000 1.170 118 F CB 0.545 39.603 39.000 0.097 0.000 1.066 118 F HN 0.143 nan 8.300 nan 0.000 0.564 119 G N 1.673 110.576 108.800 0.171 0.000 2.684 119 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.332 119 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.332 119 G C 1.435 176.449 174.900 0.190 0.000 1.306 119 G CA 0.847 46.026 45.100 0.132 0.000 1.002 119 G HN 0.296 nan 8.290 nan 0.000 0.545 120 K N 1.085 121.564 120.400 0.133 0.000 2.293 120 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 120 K C 2.350 179.027 176.600 0.129 0.000 1.045 120 K CA 1.641 57.998 56.287 0.115 0.000 0.933 120 K CB -0.088 32.458 32.500 0.077 0.000 0.736 120 K HN 0.695 nan 8.250 nan 0.000 0.463 121 E N 0.225 120.529 120.200 0.174 0.000 2.371 121 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 121 E C -0.164 176.541 176.600 0.176 0.000 1.012 121 E CA -0.017 56.474 56.400 0.151 0.000 0.860 121 E CB 0.161 29.956 29.700 0.159 0.000 0.811 121 E HN 0.119 nan 8.360 nan 0.000 0.502 122 F N 2.935 122.942 119.950 0.095 0.000 2.499 122 F HA 0.174 4.700 4.527 -0.000 0.000 0.353 122 F C 0.021 175.865 175.800 0.073 0.000 1.196 122 F CA -0.379 57.672 58.000 0.084 0.000 1.244 122 F CB 0.130 39.202 39.000 0.121 0.000 1.577 122 F HN -0.141 nan 8.300 nan 0.000 0.614 123 T N 2.461 116.951 114.554 -0.107 0.000 2.881 123 T HA 0.381 4.730 4.350 -0.000 0.000 0.278 123 T C -1.802 172.798 174.700 -0.166 0.000 0.982 123 T CA -1.912 60.142 62.100 -0.076 0.000 0.989 123 T CB 1.521 70.363 68.868 -0.044 0.000 1.058 123 T HN 0.164 nan 8.240 nan 0.000 0.529 124 P HA -0.035 nan 4.420 nan 0.000 0.215 124 P C -1.485 175.751 177.300 -0.106 0.000 1.157 124 P CA 1.445 64.498 63.100 -0.079 0.000 0.874 124 P CB -1.295 30.388 31.700 -0.028 0.000 0.790 125 P HA -0.089 nan 4.420 nan 0.000 0.220 125 P C 1.444 178.668 177.300 -0.126 0.000 1.148 125 P CA 1.020 64.069 63.100 -0.085 0.000 0.803 125 P CB -0.415 31.248 31.700 -0.062 0.000 0.782 126 V N -0.234 119.564 119.914 -0.194 0.000 2.346 126 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 126 V C 2.730 178.611 176.094 -0.355 0.000 1.037 126 V CA 1.662 63.811 62.300 -0.251 0.000 1.029 126 V CB -1.418 30.236 31.823 -0.281 0.000 0.663 126 V HN 0.122 nan 8.190 nan 0.000 0.454 127 Q N 0.639 120.045 119.800 -0.655 0.000 2.062 127 Q HA -0.306 4.034 4.340 -0.000 0.000 0.209 127 Q C 2.259 178.224 176.000 -0.058 0.000 0.996 127 Q CA 2.660 58.225 55.803 -0.397 0.000 0.859 127 Q CB -0.439 28.160 28.738 -0.233 0.000 0.920 127 Q HN 0.594 nan 8.270 nan 0.000 0.415 128 A N 0.675 123.450 122.820 -0.075 0.000 1.903 128 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 128 A C 2.291 179.860 177.584 -0.026 0.000 1.191 128 A CA 2.322 54.341 52.037 -0.030 0.000 0.638 128 A CB -1.229 17.747 19.000 -0.040 0.000 0.823 128 A HN 0.644 nan 8.150 nan 0.000 0.451 129 A N -2.337 120.443 122.820 -0.066 0.000 1.968 129 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 129 A C 2.056 179.552 177.584 -0.147 0.000 1.169 129 A CA 1.373 53.339 52.037 -0.118 0.000 0.638 129 A CB -0.638 18.253 19.000 -0.183 0.000 0.812 129 A HN 0.569 nan 8.150 nan 0.000 0.446 130 Y N 0.272 120.553 120.300 -0.032 0.000 2.314 130 Y HA -0.149 4.400 4.550 -0.000 0.000 0.293 130 Y C 2.712 178.628 175.900 0.027 0.000 1.129 130 Y CA 1.526 59.637 58.100 0.019 0.000 1.201 130 Y CB -0.015 38.529 38.460 0.140 0.000 0.999 130 Y HN 0.308 nan 8.280 nan 0.000 0.541 131 Q N 0.449 120.347 119.800 0.165 0.000 2.124 131 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 131 Q C 1.950 177.989 176.000 0.064 0.000 0.977 131 Q CA 1.374 57.244 55.803 0.112 0.000 0.850 131 Q CB -0.255 28.535 28.738 0.087 0.000 0.901 131 Q HN 0.503 nan 8.270 nan 0.000 0.429 132 K N -0.068 120.348 120.400 0.026 0.000 2.062 132 K HA -0.044 4.275 4.320 -0.000 0.000 0.205 132 K C 2.218 178.812 176.600 -0.010 0.000 1.051 132 K CA 0.958 57.244 56.287 -0.001 0.000 0.941 132 K CB -0.001 32.484 32.500 -0.025 0.000 0.719 132 K HN -0.039 nan 8.250 nan 0.000 0.440 133 V N 0.818 120.720 119.914 -0.021 0.000 2.343 133 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 133 V C 2.121 178.247 176.094 0.054 0.000 1.051 133 V CA 1.518 63.806 62.300 -0.019 0.000 1.036 133 V CB -0.188 31.589 31.823 -0.077 0.000 0.654 133 V HN 0.155 nan 8.190 nan 0.000 0.451 134 V N -0.311 119.664 119.914 0.101 0.000 2.649 134 V HA -0.034 4.085 4.120 -0.000 0.000 0.248 134 V C 2.548 178.699 176.094 0.095 0.000 1.054 134 V CA 1.497 63.893 62.300 0.160 0.000 1.073 134 V CB -0.053 31.861 31.823 0.152 0.000 0.699 134 V HN 0.509 nan 8.190 nan 0.000 0.463 135 A N 0.118 122.974 122.820 0.061 0.000 1.940 135 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 135 A C 2.303 179.884 177.584 -0.005 0.000 1.176 135 A CA 2.042 54.100 52.037 0.035 0.000 0.631 135 A CB -1.201 17.817 19.000 0.030 0.000 0.814 135 A HN 0.593 nan 8.150 nan 0.000 0.446 136 G N -0.770 108.012 108.800 -0.029 0.000 2.394 136 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 136 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 136 G C 1.496 176.292 174.900 -0.174 0.000 1.165 136 G CA 1.110 46.166 45.100 -0.073 0.000 0.784 136 G HN 0.313 nan 8.290 nan 0.000 0.535 137 V N 1.690 121.457 119.914 -0.245 0.000 2.295 137 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 137 V C 3.341 179.075 176.094 -0.598 0.000 1.049 137 V CA 2.119 64.037 62.300 -0.637 0.000 1.024 137 V CB -0.971 30.512 31.823 -0.566 0.000 0.648 137 V HN 0.464 nan 8.190 nan 0.000 0.447 138 A N 0.365 123.014 122.820 -0.285 0.000 1.877 138 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 138 A C 2.082 179.631 177.584 -0.059 0.000 1.186 138 A CA 2.412 54.358 52.037 -0.153 0.000 0.620 138 A CB -0.906 18.138 19.000 0.073 0.000 0.822 138 A HN 0.612 nan 8.150 nan 0.000 0.443 139 N N 0.137 118.832 118.700 -0.009 0.000 2.069 139 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 139 N C 1.759 177.318 175.510 0.082 0.000 1.031 139 N CA 2.151 55.268 53.050 0.112 0.000 0.852 139 N CB -0.386 38.147 38.487 0.078 0.000 1.018 139 N HN 0.369 nan 8.380 nan 0.000 0.423 140 A N 0.408 123.174 122.820 -0.091 0.000 1.877 140 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 140 A C 2.363 179.868 177.584 -0.131 0.000 1.186 140 A CA 1.099 53.075 52.037 -0.101 0.000 0.620 140 A CB -0.932 17.964 19.000 -0.174 0.000 0.822 140 A HN 0.387 nan 8.150 nan 0.000 0.443 141 L N -0.853 120.137 121.223 -0.387 0.000 2.131 141 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 141 L C 2.708 179.431 176.870 -0.245 0.000 1.092 141 L CA 0.987 55.518 54.840 -0.515 0.000 0.759 141 L CB -0.235 41.088 42.059 -1.226 0.000 0.903 141 L HN 0.434 nan 8.230 nan 0.000 0.435 142 A N -1.924 120.895 122.820 -0.000 0.000 2.238 142 A HA -0.158 4.162 4.320 -0.000 0.000 0.208 142 A C 1.780 179.258 177.584 -0.176 0.000 1.177 142 A CA 0.457 52.631 52.037 0.227 0.000 0.804 142 A CB -0.752 18.448 19.000 0.333 0.000 0.823 142 A HN 0.493 nan 8.150 nan 0.000 0.482 143 H N 0.835 119.810 119.070 -0.158 0.000 2.390 143 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 143 H C 1.475 176.698 175.328 -0.175 0.000 1.106 143 H CA 1.964 57.951 56.048 -0.102 0.000 1.297 143 H CB 0.173 29.937 29.762 0.003 0.000 1.375 143 H HN 0.183 nan 8.280 nan 0.000 0.509 144 K N 0.159 120.366 120.400 -0.321 0.000 2.574 144 K HA -0.105 4.215 4.320 -0.000 0.000 0.193 144 K C 0.660 176.992 176.600 -0.446 0.000 1.035 144 K CA 0.636 56.682 56.287 -0.402 0.000 0.982 144 K CB -0.108 32.180 32.500 -0.353 0.000 0.795 144 K HN 0.550 nan 8.250 nan 0.000 0.491 145 Y N -0.919 119.219 120.300 -0.268 0.000 2.458 145 Y HA 0.129 4.678 4.550 -0.000 0.000 0.254 145 Y C 0.955 176.770 175.900 -0.142 0.000 1.120 145 Y CA -0.318 57.665 58.100 -0.196 0.000 1.282 145 Y CB -0.015 38.336 38.460 -0.182 0.000 1.109 145 Y HN 0.125 nan 8.280 nan 0.000 0.526 146 H N 0.000 119.071 119.070 0.002 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 146 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496