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 3hnm_1_A DATA FIRST_RESID 4 DATA SEQUENCE YTVKFQPDPI DKKGWSVIDF NNCCTQDGGW YLNXGWGVES LIDNNPGTQW DATA SEQUENCE LCRWDVKEPL PYYFVFDXGK EYTLFRFGFA NPVAPAAHVW AGTSKAGYVE DATA SEQUENCE ASIDNENWVK LKDWTSPKIG EPNVNXDVPA TQARYIRFVI TDTYPTYDGL DATA SEQUENCE RVSLGEVYAW GLEHHHH 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.910 175.900 0.017 0.000 1.272 4 Y CA 0.000 58.125 58.100 0.041 0.000 1.940 4 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 5 T N 2.905 117.648 114.554 0.315 0.000 2.948 5 T HA 0.727 5.076 4.350 -0.001 0.000 0.285 5 T C 0.560 175.335 174.700 0.126 0.000 1.019 5 T CA -0.487 61.694 62.100 0.135 0.000 1.013 5 T CB 1.585 70.474 68.868 0.036 0.000 1.117 5 T HN 0.562 nan 8.240 nan 0.000 0.533 6 V N -0.695 119.235 119.914 0.027 0.000 3.546 6 V HA 0.365 4.484 4.120 -0.001 0.000 0.296 6 V C 0.438 176.566 176.094 0.057 0.000 1.082 6 V CA -1.160 61.153 62.300 0.022 0.000 1.086 6 V CB -0.432 31.378 31.823 -0.020 0.000 1.174 6 V HN 0.914 nan 8.190 nan 0.000 0.464 7 K N 0.786 121.217 120.400 0.052 0.000 2.062 7 K HA 0.106 4.425 4.320 -0.001 0.000 0.251 7 K C 0.082 176.759 176.600 0.128 0.000 1.113 7 K CA 0.776 57.100 56.287 0.062 0.000 1.096 7 K CB -0.599 31.923 32.500 0.036 0.000 1.099 7 K HN 0.758 nan 8.250 nan 0.000 0.350 8 F N 1.978 121.884 119.950 -0.074 0.000 2.188 8 F HA -0.078 4.448 4.527 -0.001 0.000 0.289 8 F C 0.237 175.999 175.800 -0.063 0.000 1.082 8 F CA -0.293 57.661 58.000 -0.076 0.000 1.282 8 F CB 0.373 39.306 39.000 -0.110 0.000 1.060 8 F HN 0.562 nan 8.300 nan 0.000 0.493 9 Q N 1.077 120.790 119.800 -0.146 0.000 2.451 9 Q HA -0.188 4.151 4.340 -0.001 0.000 0.305 9 Q C -2.273 173.524 176.000 -0.338 0.000 1.345 9 Q CA 0.389 56.047 55.803 -0.241 0.000 0.854 9 Q CB -1.666 27.000 28.738 -0.120 0.000 1.162 9 Q HN 0.351 nan 8.270 nan 0.000 0.440 10 P HA 0.217 nan 4.420 nan 0.000 0.323 10 P C -0.573 176.750 177.300 0.038 0.000 1.319 10 P CA -0.088 62.767 63.100 -0.409 0.000 0.741 10 P CB 0.651 31.998 31.700 -0.588 0.000 1.545 11 D N -1.469 118.996 120.400 0.108 0.000 2.505 11 D HA 0.400 5.039 4.640 -0.001 0.000 0.249 11 D C -2.469 173.795 176.300 -0.061 0.000 1.082 11 D CA -2.213 51.837 54.000 0.083 0.000 0.839 11 D CB 0.445 41.229 40.800 -0.026 0.000 1.317 11 D HN 0.030 nan 8.370 nan 0.000 0.497 12 P HA -0.018 nan 4.420 nan 0.000 0.264 12 P C -0.362 176.657 177.300 -0.468 0.000 1.179 12 P CA -0.131 62.416 63.100 -0.921 0.000 0.763 12 P CB 0.329 31.399 31.700 -1.049 0.000 0.806 13 I N 2.318 122.657 120.570 -0.385 0.000 2.775 13 I HA -0.106 4.063 4.170 -0.001 0.000 0.290 13 I C 1.014 176.906 176.117 -0.375 0.000 1.203 13 I CA 0.423 61.589 61.300 -0.225 0.000 1.433 13 I CB -0.456 37.435 38.000 -0.181 0.000 1.354 13 I HN 0.360 nan 8.210 nan 0.000 0.579 14 D N 5.790 126.043 120.400 -0.245 0.000 2.363 14 D HA 0.022 4.661 4.640 -0.001 0.000 0.263 14 D C 0.659 176.640 176.300 -0.531 0.000 1.258 14 D CA -0.217 53.588 54.000 -0.325 0.000 0.907 14 D CB 0.476 41.181 40.800 -0.160 0.000 1.107 14 D HN 0.493 nan 8.370 nan 0.000 0.495 15 K N 2.873 122.700 120.400 -0.954 0.000 3.025 15 K HA 0.012 4.331 4.320 -0.001 0.000 0.260 15 K C 0.892 177.129 176.600 -0.605 0.000 1.023 15 K CA -0.224 55.096 56.287 -1.611 0.000 1.194 15 K CB 0.293 31.648 32.500 -1.909 0.000 1.094 15 K HN 0.073 nan 8.250 nan 0.000 0.460 16 K N 1.157 121.393 120.400 -0.273 0.000 2.137 16 K HA 0.059 4.378 4.320 -0.001 0.000 0.202 16 K C 1.847 178.484 176.600 0.062 0.000 1.052 16 K CA 1.068 57.307 56.287 -0.079 0.000 0.961 16 K CB -0.367 32.097 32.500 -0.060 0.000 0.741 16 K HN 0.407 nan 8.250 nan 0.000 0.452 17 G N -0.723 108.170 108.800 0.155 0.000 2.744 17 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.211 17 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.211 17 G C -0.175 174.911 174.900 0.309 0.000 1.143 17 G CA -0.287 44.939 45.100 0.210 0.000 0.788 17 G HN 0.082 nan 8.290 nan 0.000 0.534 18 W N 1.276 122.570 121.300 -0.010 0.000 2.034 18 W HA 0.481 5.140 4.660 -0.001 0.000 0.357 18 W C 0.603 177.154 176.519 0.053 0.000 1.326 18 W CA -0.343 57.006 57.345 0.006 0.000 1.318 18 W CB 0.400 29.826 29.460 -0.056 0.000 1.193 18 W HN 0.172 nan 8.180 nan 0.000 0.620 19 S N -1.562 114.341 115.700 0.337 0.000 2.551 19 S HA 0.153 4.622 4.470 -0.001 0.000 0.325 19 S C -1.432 173.333 174.600 0.275 0.000 0.963 19 S CA -1.180 57.177 58.200 0.262 0.000 0.876 19 S CB -0.408 62.907 63.200 0.192 0.000 1.132 19 S HN 0.244 nan 8.310 nan 0.000 0.458 20 V N 4.391 124.486 119.914 0.301 0.000 2.442 20 V HA 0.046 4.165 4.120 -0.001 0.000 0.272 20 V C 1.547 177.777 176.094 0.226 0.000 0.989 20 V CA 0.394 62.851 62.300 0.262 0.000 1.123 20 V CB -0.256 31.713 31.823 0.244 0.000 1.008 20 V HN 0.947 nan 8.190 nan 0.000 0.469 21 I N 2.483 123.163 120.570 0.182 0.000 3.578 21 I HA 0.149 4.318 4.170 -0.001 0.000 0.295 21 I C 0.408 176.577 176.117 0.086 0.000 1.280 21 I CA 0.712 62.099 61.300 0.145 0.000 1.347 21 I CB 0.391 38.489 38.000 0.163 0.000 1.051 21 I HN 0.762 nan 8.210 nan 0.000 0.460 22 D N -0.253 120.202 120.400 0.091 0.000 2.734 22 D HA 0.309 4.949 4.640 -0.001 0.000 0.224 22 D C -1.278 175.002 176.300 -0.034 0.000 1.222 22 D CA -0.352 53.633 54.000 -0.024 0.000 0.761 22 D CB 1.134 41.943 40.800 0.015 0.000 1.569 22 D HN 0.024 nan 8.370 nan 0.000 0.477 23 F N 1.148 120.911 119.950 -0.311 0.000 2.779 23 F HA 0.548 5.075 4.527 -0.001 0.000 0.316 23 F C -0.039 175.294 175.800 -0.778 0.000 1.164 23 F CA -0.835 56.726 58.000 -0.732 0.000 0.924 23 F CB 0.657 39.411 39.000 -0.410 0.000 1.348 23 F HN 0.166 nan 8.300 nan 0.000 0.467 24 N N 0.188 118.450 118.700 -0.730 0.000 2.143 24 N HA 0.198 4.937 4.740 -0.001 0.000 0.222 24 N C -1.232 174.179 175.510 -0.166 0.000 1.264 24 N CA 0.075 52.865 53.050 -0.433 0.000 0.897 24 N CB 0.595 38.844 38.487 -0.397 0.000 1.092 24 N HN 0.728 nan 8.380 nan 0.000 0.516 25 N N 0.216 118.864 118.700 -0.087 0.000 2.537 25 N HA 0.303 5.042 4.740 -0.001 0.000 0.281 25 N C -2.201 173.349 175.510 0.066 0.000 1.097 25 N CA -0.164 52.807 53.050 -0.131 0.000 0.964 25 N CB 1.706 39.846 38.487 -0.579 0.000 1.588 25 N HN 0.177 nan 8.380 nan 0.000 0.511 26 C N 2.527 121.837 119.300 0.017 0.000 3.311 26 C HA 0.483 4.942 4.460 -0.001 0.000 0.325 26 C C 2.009 176.847 174.990 -0.254 0.000 1.352 26 C CA -0.546 58.425 59.018 -0.077 0.000 1.308 26 C CB 0.323 28.016 27.740 -0.079 0.000 1.619 26 C HN 0.915 nan 8.230 nan 0.000 0.469 27 C N 0.564 119.606 119.300 -0.430 0.000 2.468 27 C HA 0.101 4.560 4.460 -0.001 0.000 0.277 27 C C 2.346 177.057 174.990 -0.465 0.000 1.400 27 C CA 1.507 60.180 59.018 -0.575 0.000 1.770 27 C CB -2.149 25.101 27.740 -0.817 0.000 1.905 27 C HN 1.048 nan 8.230 nan 0.000 0.519 28 T N -1.254 113.171 114.554 -0.214 0.000 3.007 28 T HA -0.230 4.119 4.350 -0.001 0.000 0.270 28 T C 1.874 176.584 174.700 0.016 0.000 1.107 28 T CA 1.633 63.699 62.100 -0.055 0.000 1.118 28 T CB -0.729 68.138 68.868 -0.003 0.000 0.889 28 T HN 0.758 nan 8.240 nan 0.000 0.506 29 Q N 0.991 120.798 119.800 0.012 0.000 2.152 29 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 29 Q C 0.696 176.731 176.000 0.059 0.000 0.985 29 Q CA 1.580 57.415 55.803 0.053 0.000 0.863 29 Q CB -0.089 28.672 28.738 0.038 0.000 0.904 29 Q HN 0.633 nan 8.270 nan 0.000 0.422 30 D N -0.838 119.600 120.400 0.064 0.000 2.301 30 D HA 0.137 4.776 4.640 -0.001 0.000 0.287 30 D C 0.082 176.490 176.300 0.181 0.000 1.179 30 D CA 0.515 54.600 54.000 0.141 0.000 1.060 30 D CB -0.589 40.340 40.800 0.215 0.000 1.135 30 D HN 0.316 nan 8.370 nan 0.000 0.531 31 G N -1.033 107.910 108.800 0.239 0.000 2.341 31 G HA2 0.110 4.069 3.960 -0.001 0.000 0.231 31 G HA3 0.110 4.069 3.960 -0.001 0.000 0.231 31 G C 1.033 176.005 174.900 0.120 0.000 1.206 31 G CA 0.321 45.542 45.100 0.202 0.000 0.865 31 G HN 0.400 nan 8.290 nan 0.000 0.515 32 G N 1.623 110.494 108.800 0.119 0.000 2.598 32 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 32 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 32 G C 1.322 176.264 174.900 0.070 0.000 1.131 32 G CA 0.875 46.022 45.100 0.078 0.000 0.785 32 G HN 0.908 nan 8.290 nan 0.000 0.539 33 W N -0.001 121.260 121.300 -0.065 0.000 2.465 33 W HA -0.026 4.633 4.660 -0.002 0.000 0.268 33 W C 1.188 177.596 176.519 -0.186 0.000 1.242 33 W CA 0.195 57.449 57.345 -0.151 0.000 1.248 33 W CB -0.651 28.680 29.460 -0.215 0.000 1.118 33 W HN 0.239 nan 8.180 nan 0.000 0.587 34 Y N 1.263 121.077 120.300 -0.811 0.000 2.314 34 Y HA -0.171 4.378 4.550 -0.001 0.000 0.293 34 Y C 2.717 178.334 175.900 -0.470 0.000 1.129 34 Y CA 1.557 59.116 58.100 -0.902 0.000 1.201 34 Y CB -1.300 36.769 38.460 -0.652 0.000 0.999 34 Y HN -0.065 nan 8.280 nan 0.000 0.541 35 L N 0.658 121.812 121.223 -0.115 0.000 1.990 35 L HA -0.215 4.125 4.340 -0.001 0.000 0.213 35 L C 0.608 177.405 176.870 -0.121 0.000 1.072 35 L CA 1.610 56.405 54.840 -0.075 0.000 0.755 35 L CB -1.159 40.889 42.059 -0.017 0.000 0.889 35 L HN 0.147 nan 8.230 nan 0.000 0.432 39 W N 1.016 122.258 121.300 -0.097 0.000 2.702 39 W HA 0.449 5.108 4.660 -0.002 0.000 0.369 39 W C 1.076 177.493 176.519 -0.171 0.000 0.987 39 W CA -0.871 56.375 57.345 -0.166 0.000 1.702 39 W CB 0.418 29.715 29.460 -0.272 0.000 1.138 39 W HN 0.464 nan 8.180 nan 0.000 0.552 40 G N 0.891 109.748 108.800 0.094 0.000 2.651 40 G HA2 0.260 4.220 3.960 -0.001 0.000 0.260 40 G HA3 0.260 4.220 3.960 -0.001 0.000 0.260 40 G C 1.060 176.049 174.900 0.150 0.000 1.216 40 G CA 0.369 45.504 45.100 0.058 0.000 0.913 40 G HN -0.006 nan 8.290 nan 0.000 0.535 41 V N -1.101 118.832 119.914 0.032 0.000 2.332 41 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 41 V C 2.485 178.571 176.094 -0.015 0.000 1.055 41 V CA 2.422 64.683 62.300 -0.064 0.000 1.038 41 V CB -0.836 30.756 31.823 -0.385 0.000 0.651 41 V HN 0.771 nan 8.190 nan 0.000 0.450 42 E N 1.585 121.803 120.200 0.029 0.000 2.331 42 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 42 E C 2.044 178.660 176.600 0.027 0.000 1.008 42 E CA 1.566 57.998 56.400 0.054 0.000 0.843 42 E CB -0.712 29.025 29.700 0.062 0.000 0.761 42 E HN 0.636 nan 8.360 nan 0.000 0.507 43 S N -0.230 115.492 115.700 0.036 0.000 2.786 43 S HA 0.062 4.531 4.470 -0.001 0.000 0.223 43 S C 1.150 175.744 174.600 -0.009 0.000 0.956 43 S CA -0.221 57.999 58.200 0.033 0.000 0.961 43 S CB -0.192 63.062 63.200 0.090 0.000 0.784 43 S HN 0.153 nan 8.310 nan 0.000 0.519 44 L N 1.368 122.555 121.223 -0.061 0.000 2.575 44 L HA 0.477 4.816 4.340 -0.001 0.000 0.228 44 L C 0.615 177.335 176.870 -0.250 0.000 1.075 44 L CA 0.454 55.190 54.840 -0.173 0.000 0.867 44 L CB 0.549 42.449 42.059 -0.266 0.000 1.097 44 L HN 0.505 nan 8.230 nan 0.000 0.485 45 I N -1.821 118.647 120.570 -0.170 0.000 3.061 45 I HA 0.350 4.519 4.170 -0.001 0.000 0.341 45 I C -0.340 175.665 176.117 -0.186 0.000 1.457 45 I CA -0.235 60.927 61.300 -0.230 0.000 0.921 45 I CB -0.219 37.719 38.000 -0.104 0.000 1.845 45 I HN 0.118 nan 8.210 nan 0.000 0.535 46 D N 0.464 120.770 120.400 -0.157 0.000 2.643 46 D HA 0.143 4.782 4.640 -0.001 0.000 0.244 46 D C 0.311 176.534 176.300 -0.129 0.000 1.257 46 D CA -0.428 53.501 54.000 -0.117 0.000 0.831 46 D CB 0.196 40.957 40.800 -0.065 0.000 1.043 46 D HN 0.358 nan 8.370 nan 0.000 0.488 47 N N 0.011 118.604 118.700 -0.178 0.000 2.649 47 N HA -0.203 4.536 4.740 -0.001 0.000 0.214 47 N C -0.385 175.075 175.510 -0.083 0.000 1.042 47 N CA 2.033 54.993 53.050 -0.149 0.000 1.906 47 N CB -1.312 37.096 38.487 -0.132 0.000 0.898 47 N HN 0.683 nan 8.380 nan 0.000 0.532 48 N N -0.746 117.913 118.700 -0.069 0.000 2.265 48 N HA 0.470 5.209 4.740 -0.001 0.000 0.300 48 N C -2.872 172.620 175.510 -0.031 0.000 1.148 48 N CA -1.622 51.409 53.050 -0.032 0.000 0.772 48 N CB 2.444 40.915 38.487 -0.026 0.000 1.434 48 N HN -0.178 nan 8.380 nan 0.000 0.481 49 P HA 0.153 nan 4.420 nan 0.000 0.245 49 P C 1.240 178.545 177.300 0.008 0.000 1.212 49 P CA 0.403 63.499 63.100 -0.006 0.000 0.774 49 P CB -0.034 31.683 31.700 0.027 0.000 0.999 50 G N 0.022 108.828 108.800 0.010 0.000 2.422 50 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.218 50 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.218 50 G C 0.616 175.540 174.900 0.039 0.000 1.140 50 G CA 0.733 45.847 45.100 0.023 0.000 0.775 50 G HN 0.368 nan 8.290 nan 0.000 0.545 51 T N -1.597 112.976 114.554 0.032 0.000 2.907 51 T HA 0.598 4.947 4.350 -0.001 0.000 0.284 51 T C -0.250 174.486 174.700 0.061 0.000 1.004 51 T CA -0.739 61.397 62.100 0.061 0.000 1.063 51 T CB 2.032 70.922 68.868 0.038 0.000 0.992 51 T HN 0.502 nan 8.240 nan 0.000 0.483 52 Q N 1.552 121.419 119.800 0.112 0.000 2.873 52 Q HA 0.624 4.963 4.340 -0.001 0.000 0.297 52 Q C -1.657 174.421 176.000 0.131 0.000 1.064 52 Q CA -1.355 54.495 55.803 0.079 0.000 0.816 52 Q CB 1.624 30.363 28.738 0.002 0.000 1.481 52 Q HN 0.814 nan 8.270 nan 0.000 0.488 53 W N 1.136 122.363 121.300 -0.123 0.000 2.785 53 W HA 0.619 5.279 4.660 -0.002 0.000 0.333 53 W C -2.406 173.975 176.519 -0.229 0.000 1.062 53 W CA -0.975 56.285 57.345 -0.142 0.000 1.233 53 W CB 1.760 31.115 29.460 -0.175 0.000 1.413 53 W HN 0.622 nan 8.180 nan 0.000 0.489 54 L N 7.606 128.020 121.223 -1.349 0.000 2.365 54 L HA 0.558 4.897 4.340 -0.001 0.000 0.273 54 L C 0.459 176.270 176.870 -1.764 0.000 1.000 54 L CA -0.763 53.197 54.840 -1.466 0.000 0.819 54 L CB 0.941 42.289 42.059 -1.185 0.000 1.284 54 L HN 0.793 nan 8.230 nan 0.000 0.418 55 C N 2.110 120.514 119.300 -1.493 0.000 2.713 55 C HA 0.419 4.878 4.460 -0.001 0.000 0.330 55 C C 0.976 175.651 174.990 -0.526 0.000 1.416 55 C CA -1.045 57.409 59.018 -0.939 0.000 2.351 55 C CB -0.080 27.335 27.740 -0.541 0.000 2.388 55 C HN 0.891 nan 8.230 nan 0.000 0.729 56 R N 0.446 120.726 120.500 -0.367 0.000 2.449 56 R HA 0.023 4.362 4.340 -0.001 0.000 0.296 56 R C 0.568 176.765 176.300 -0.171 0.000 1.047 56 R CA 0.145 56.097 56.100 -0.247 0.000 1.018 56 R CB 0.155 30.359 30.300 -0.161 0.000 0.962 56 R HN 0.959 nan 8.270 nan 0.000 0.428 57 W N 3.392 124.489 121.300 -0.339 0.000 2.842 57 W HA -0.001 4.658 4.660 -0.001 0.000 0.267 57 W C 0.363 176.867 176.519 -0.024 0.000 1.219 57 W CA 0.308 57.538 57.345 -0.190 0.000 1.458 57 W CB 0.547 29.875 29.460 -0.220 0.000 1.006 57 W HN 0.642 nan 8.180 nan 0.000 0.603 58 D N 0.634 121.158 120.400 0.207 0.000 2.269 58 D HA -0.027 4.612 4.640 -0.001 0.000 0.208 58 D C 0.261 176.613 176.300 0.088 0.000 0.963 58 D CA 1.070 55.198 54.000 0.214 0.000 0.864 58 D CB 0.423 41.369 40.800 0.243 0.000 0.936 58 D HN -0.200 nan 8.370 nan 0.000 0.505 59 V N 1.334 121.258 119.914 0.016 0.000 2.532 59 V HA 0.122 4.241 4.120 -0.001 0.000 0.294 59 V C -0.279 175.778 176.094 -0.061 0.000 1.036 59 V CA -1.075 61.217 62.300 -0.013 0.000 0.876 59 V CB 2.155 33.983 31.823 0.008 0.000 1.012 59 V HN -0.165 nan 8.190 nan 0.000 0.432 60 K N 4.101 124.445 120.400 -0.092 0.000 2.361 60 K HA 0.183 4.502 4.320 -0.001 0.000 0.283 60 K C 0.072 176.655 176.600 -0.028 0.000 1.078 60 K CA -0.050 56.172 56.287 -0.107 0.000 1.041 60 K CB 0.520 32.941 32.500 -0.132 0.000 0.932 60 K HN 0.555 nan 8.250 nan 0.000 0.462 61 E N 4.608 124.826 120.200 0.029 0.000 2.283 61 E HA 0.162 4.511 4.350 -0.001 0.000 0.278 61 E C -2.070 174.610 176.600 0.134 0.000 1.027 61 E CA -2.040 54.416 56.400 0.094 0.000 0.843 61 E CB 0.704 30.478 29.700 0.124 0.000 1.062 61 E HN 0.419 nan 8.360 nan 0.000 0.401 62 P HA 0.139 nan 4.420 nan 0.000 0.275 62 P C 0.083 177.323 177.300 -0.101 0.000 1.227 62 P CA -0.197 62.882 63.100 -0.036 0.000 0.781 62 P CB 0.822 32.500 31.700 -0.036 0.000 0.906 63 L N 3.764 124.815 121.223 -0.287 0.000 2.479 63 L HA 0.231 4.571 4.340 -0.001 0.000 0.270 63 L C -1.222 175.524 176.870 -0.208 0.000 1.236 63 L CA -1.420 53.146 54.840 -0.456 0.000 0.823 63 L CB -0.638 41.144 42.059 -0.461 0.000 1.098 63 L HN 0.380 nan 8.230 nan 0.000 0.500 64 P HA 0.255 nan 4.420 nan 0.000 0.287 64 P C -1.724 175.559 177.300 -0.028 0.000 1.270 64 P CA -0.455 62.521 63.100 -0.207 0.000 0.844 64 P CB 0.986 32.615 31.700 -0.118 0.000 1.068 65 Y N 1.169 121.385 120.300 -0.140 0.000 2.360 65 Y HA 0.426 4.975 4.550 -0.001 0.000 0.337 65 Y C 0.505 176.155 175.900 -0.417 0.000 1.039 65 Y CA -0.834 57.095 58.100 -0.285 0.000 1.109 65 Y CB 0.991 39.312 38.460 -0.231 0.000 1.201 65 Y HN 0.400 nan 8.280 nan 0.000 0.458 66 Y N 0.297 120.274 120.300 -0.538 0.000 2.609 66 Y HA 0.899 5.448 4.550 -0.001 0.000 0.342 66 Y C -2.201 173.187 175.900 -0.854 0.000 1.058 66 Y CA -2.533 55.215 58.100 -0.586 0.000 1.055 66 Y CB 1.664 39.879 38.460 -0.408 0.000 1.292 66 Y HN 0.319 nan 8.280 nan 0.000 0.476 67 F N 0.335 120.200 119.950 -0.142 0.000 2.601 67 F HA 0.652 5.178 4.527 -0.001 0.000 0.309 67 F C -1.188 174.360 175.800 -0.420 0.000 1.089 67 F CA -1.282 56.478 58.000 -0.399 0.000 0.940 67 F CB 2.574 41.171 39.000 -0.672 0.000 1.273 67 F HN 0.385 nan 8.300 nan 0.000 0.450 68 V N 3.226 123.010 119.914 -0.215 0.000 2.305 68 V HA 0.342 4.461 4.120 -0.001 0.000 0.275 68 V C -0.824 175.201 176.094 -0.116 0.000 1.020 68 V CA -0.763 61.472 62.300 -0.109 0.000 0.811 68 V CB 0.342 32.206 31.823 0.070 0.000 1.031 68 V HN 0.467 nan 8.190 nan 0.000 0.439 69 F N 2.630 122.695 119.950 0.191 0.000 2.427 69 F HA 0.486 5.012 4.527 -0.001 0.000 0.352 69 F C 0.695 176.489 175.800 -0.010 0.000 1.100 69 F CA -0.224 57.801 58.000 0.042 0.000 1.191 69 F CB 0.612 39.531 39.000 -0.134 0.000 1.128 69 F HN 0.414 nan 8.300 nan 0.000 0.533 73 K N 0.477 120.923 120.400 0.076 0.000 2.307 73 K HA 0.762 5.081 4.320 -0.001 0.000 0.239 73 K C -0.894 175.713 176.600 0.011 0.000 1.083 73 K CA -0.925 55.372 56.287 0.016 0.000 0.913 73 K CB 1.382 33.866 32.500 -0.027 0.000 1.322 73 K HN 0.109 nan 8.250 nan 0.000 0.514 74 E N 0.319 120.441 120.200 -0.130 0.000 2.277 74 E HA 0.295 4.644 4.350 -0.001 0.000 0.274 74 E C -0.990 175.341 176.600 -0.448 0.000 1.022 74 E CA -0.340 55.944 56.400 -0.194 0.000 0.853 74 E CB 0.936 30.534 29.700 -0.170 0.000 1.086 74 E HN 0.409 nan 8.360 nan 0.000 0.397 75 Y N -0.815 119.187 120.300 -0.497 0.000 2.728 75 Y HA 0.266 4.815 4.550 -0.001 0.000 0.330 75 Y C -0.079 175.535 175.900 -0.478 0.000 1.234 75 Y CA -0.913 56.918 58.100 -0.447 0.000 1.070 75 Y CB 2.347 40.670 38.460 -0.229 0.000 1.300 75 Y HN 0.217 nan 8.280 nan 0.000 0.467 76 T N 3.644 118.122 114.554 -0.128 0.000 3.150 76 T HA 0.303 4.653 4.350 -0.001 0.000 0.383 76 T C -1.009 173.513 174.700 -0.296 0.000 1.313 76 T CA -0.629 61.420 62.100 -0.084 0.000 1.235 76 T CB -0.183 68.757 68.868 0.120 0.000 1.088 76 T HN 0.167 nan 8.240 nan 0.000 0.556 77 L N 3.403 124.549 121.223 -0.128 0.000 2.559 77 L HA 0.165 4.504 4.340 -0.001 0.000 0.274 77 L C 0.758 177.643 176.870 0.025 0.000 1.205 77 L CA 0.540 55.327 54.840 -0.089 0.000 0.907 77 L CB -0.898 41.221 42.059 0.099 0.000 1.153 77 L HN 0.519 nan 8.230 nan 0.000 0.490 78 F N 2.326 122.451 119.950 0.291 0.000 2.453 78 F HA 0.268 4.794 4.527 -0.002 0.000 0.284 78 F C 1.359 177.299 175.800 0.235 0.000 1.065 78 F CA 0.150 58.298 58.000 0.248 0.000 1.411 78 F CB -0.032 39.131 39.000 0.271 0.000 1.131 78 F HN 0.427 nan 8.300 nan 0.000 0.582 79 R N -1.143 119.650 120.500 0.488 0.000 2.869 79 R HA 0.571 4.910 4.340 -0.001 0.000 0.263 79 R C -1.963 174.728 176.300 0.651 0.000 1.066 79 R CA -0.810 55.540 56.100 0.417 0.000 0.960 79 R CB 2.704 33.047 30.300 0.072 0.000 1.221 79 R HN -0.029 nan 8.270 nan 0.000 0.474 80 F N -0.745 119.457 119.950 0.421 0.000 2.665 80 F HA 0.631 5.157 4.527 -0.001 0.000 0.308 80 F C -1.170 174.808 175.800 0.297 0.000 1.112 80 F CA -0.095 58.127 58.000 0.370 0.000 0.972 80 F CB 2.321 41.471 39.000 0.250 0.000 1.295 80 F HN 0.644 nan 8.300 nan 0.000 0.440 81 G N 2.530 111.015 108.800 -0.525 0.000 2.495 81 G HA2 0.607 4.566 3.960 -0.001 0.000 0.294 81 G HA3 0.607 4.566 3.960 -0.001 0.000 0.294 81 G C -2.178 172.316 174.900 -0.675 0.000 1.397 81 G CA -0.207 44.670 45.100 -0.373 0.000 0.790 81 G HN 1.088 nan 8.290 nan 0.000 0.486 82 F N -2.351 117.311 119.950 -0.480 0.000 2.754 82 F HA 0.942 5.468 4.527 -0.002 0.000 0.320 82 F C -0.296 175.308 175.800 -0.327 0.000 1.156 82 F CA -1.528 56.085 58.000 -0.646 0.000 0.950 82 F CB 1.698 40.235 39.000 -0.772 0.000 1.388 82 F HN 1.145 nan 8.300 nan 0.000 0.485 83 A N 1.502 124.290 122.820 -0.053 0.000 2.446 83 A HA 0.516 4.835 4.320 -0.001 0.000 0.282 83 A C -1.171 176.468 177.584 0.093 0.000 1.102 83 A CA -0.824 51.239 52.037 0.042 0.000 0.737 83 A CB 0.153 19.198 19.000 0.074 0.000 1.212 83 A HN 0.885 nan 8.150 nan 0.000 0.434 84 N N 2.110 120.912 118.700 0.170 0.000 2.239 84 N HA 0.160 4.899 4.740 -0.001 0.000 0.225 84 N C -2.477 173.074 175.510 0.067 0.000 1.283 84 N CA -0.070 53.060 53.050 0.133 0.000 0.868 84 N CB 0.323 38.900 38.487 0.150 0.000 1.098 84 N HN 0.379 nan 8.380 nan 0.000 0.436 85 P HA 0.023 nan 4.420 nan 0.000 0.268 85 P C -1.123 176.198 177.300 0.035 0.000 1.208 85 P CA 0.135 63.250 63.100 0.025 0.000 0.777 85 P CB 0.737 32.435 31.700 -0.004 0.000 0.875 86 V N 1.916 121.851 119.914 0.034 0.000 2.808 86 V HA 0.644 4.763 4.120 -0.001 0.000 0.308 86 V C -0.634 175.484 176.094 0.040 0.000 1.099 86 V CA -0.989 61.334 62.300 0.039 0.000 0.920 86 V CB 1.691 33.536 31.823 0.037 0.000 1.014 86 V HN 0.749 nan 8.190 nan 0.000 0.425 87 A N 7.792 130.638 122.820 0.044 0.000 2.624 87 A HA 0.251 4.570 4.320 -0.001 0.000 0.231 87 A C -1.332 176.277 177.584 0.040 0.000 1.034 87 A CA 0.429 52.493 52.037 0.046 0.000 0.754 87 A CB -0.224 18.802 19.000 0.043 0.000 0.953 87 A HN 0.845 nan 8.150 nan 0.000 0.509 88 P HA 0.233 nan 4.420 nan 0.000 0.254 88 P C 0.065 177.412 177.300 0.078 0.000 1.631 88 P CA 0.529 63.662 63.100 0.056 0.000 0.861 88 P CB -0.560 31.171 31.700 0.051 0.000 1.663 89 A N 0.808 123.671 122.820 0.072 0.000 2.488 89 A HA 0.401 4.720 4.320 -0.001 0.000 0.249 89 A C 1.638 179.268 177.584 0.076 0.000 1.083 89 A CA 0.154 52.242 52.037 0.086 0.000 0.768 89 A CB 0.283 19.313 19.000 0.051 0.000 1.017 89 A HN 0.288 nan 8.150 nan 0.000 0.496 90 A N 2.067 124.960 122.820 0.123 0.000 2.216 90 A HA 0.069 4.388 4.320 -0.001 0.000 0.214 90 A C 0.591 177.988 177.584 -0.312 0.000 1.160 90 A CA 1.319 53.361 52.037 0.008 0.000 0.725 90 A CB -0.436 18.678 19.000 0.190 0.000 0.784 90 A HN 0.878 nan 8.150 nan 0.000 0.472 91 H N -1.649 117.289 119.070 -0.220 0.000 2.514 91 H HA 0.280 4.835 4.556 -0.001 0.000 0.226 91 H C 0.917 176.007 175.328 -0.397 0.000 1.421 91 H CA 0.094 55.875 56.048 -0.444 0.000 1.394 91 H CB 0.615 29.949 29.762 -0.714 0.000 1.701 91 H HN 0.104 nan 8.280 nan 0.000 0.515 92 V N -0.912 118.952 119.914 -0.084 0.000 2.719 92 V HA -0.092 4.027 4.120 -0.001 0.000 0.252 92 V C 1.904 178.005 176.094 0.011 0.000 1.065 92 V CA 0.909 63.204 62.300 -0.007 0.000 1.086 92 V CB -0.387 31.481 31.823 0.074 0.000 0.700 92 V HN 0.738 nan 8.190 nan 0.000 0.467 93 W N 1.212 122.587 121.300 0.124 0.000 2.595 93 W HA 0.322 4.981 4.660 -0.002 0.000 0.257 93 W C 1.879 178.500 176.519 0.170 0.000 1.267 93 W CA 0.688 58.124 57.345 0.152 0.000 1.300 93 W CB -0.740 28.842 29.460 0.204 0.000 1.120 93 W HN 0.361 nan 8.180 nan 0.000 0.618 94 A N 1.556 123.913 122.820 -0.771 0.000 2.123 94 A HA 0.248 4.567 4.320 -0.001 0.000 0.214 94 A C 1.715 179.190 177.584 -0.181 0.000 1.152 94 A CA 0.804 52.445 52.037 -0.661 0.000 0.728 94 A CB -1.168 17.343 19.000 -0.815 0.000 0.814 94 A HN 0.193 nan 8.150 nan 0.000 0.464 95 G N 1.027 109.782 108.800 -0.075 0.000 2.563 95 G HA2 0.338 4.297 3.960 -0.001 0.000 0.295 95 G HA3 0.338 4.297 3.960 -0.001 0.000 0.295 95 G C 0.596 175.584 174.900 0.145 0.000 0.874 95 G CA 0.674 45.811 45.100 0.063 0.000 1.642 95 G HN 0.467 nan 8.290 nan 0.000 0.483 96 T N -1.400 113.269 114.554 0.192 0.000 3.252 96 T HA 0.272 4.621 4.350 -0.001 0.000 0.286 96 T C 0.830 175.764 174.700 0.389 0.000 1.013 96 T CA -0.406 61.877 62.100 0.305 0.000 0.914 96 T CB 0.267 69.293 68.868 0.263 0.000 1.131 96 T HN 0.239 nan 8.240 nan 0.000 0.529 97 S N 2.259 118.168 115.700 0.348 0.000 2.575 97 S HA 0.168 4.637 4.470 -0.001 0.000 0.295 97 S C 1.039 175.966 174.600 0.544 0.000 1.267 97 S CA -0.256 58.183 58.200 0.398 0.000 1.074 97 S CB 1.388 64.747 63.200 0.266 0.000 0.829 97 S HN 0.616 nan 8.310 nan 0.000 0.497 98 K N 1.699 122.304 120.400 0.341 0.000 2.403 98 K HA 0.479 4.798 4.320 -0.001 0.000 0.199 98 K C 0.231 176.865 176.600 0.056 0.000 1.199 98 K CA 0.461 56.818 56.287 0.116 0.000 0.924 98 K CB 0.480 32.640 32.500 -0.566 0.000 1.137 98 K HN 0.706 nan 8.250 nan 0.000 0.510 99 A N -0.294 122.407 122.820 -0.198 0.000 2.606 99 A HA 0.742 5.061 4.320 -0.001 0.000 0.293 99 A C -0.587 176.304 177.584 -1.155 0.000 1.082 99 A CA -0.353 51.321 52.037 -0.604 0.000 0.685 99 A CB 1.572 20.363 19.000 -0.348 0.000 1.284 99 A HN 0.367 nan 8.150 nan 0.000 0.408 100 G N -1.101 106.800 108.800 -1.497 0.000 2.333 100 G HA2 0.637 4.596 3.960 -0.001 0.000 0.288 100 G HA3 0.637 4.596 3.960 -0.001 0.000 0.288 100 G C -1.342 172.960 174.900 -0.996 0.000 1.286 100 G CA 0.434 44.844 45.100 -1.150 0.000 0.865 100 G HN 2.326 nan 8.290 nan 0.000 0.506 101 Y N -2.775 117.323 120.300 -0.338 0.000 2.705 101 Y HA 0.848 5.397 4.550 -0.001 0.000 0.332 101 Y C -1.268 174.835 175.900 0.338 0.000 1.221 101 Y CA -1.410 56.721 58.100 0.050 0.000 1.059 101 Y CB 1.516 39.935 38.460 -0.068 0.000 1.298 101 Y HN 1.302 nan 8.280 nan 0.000 0.459 102 V N 1.316 121.422 119.914 0.320 0.000 2.686 102 V HA 0.573 4.692 4.120 -0.001 0.000 0.306 102 V C -1.113 175.063 176.094 0.137 0.000 1.065 102 V CA -0.320 62.022 62.300 0.069 0.000 0.894 102 V CB 1.767 33.406 31.823 -0.307 0.000 1.004 102 V HN 0.970 nan 8.190 nan 0.000 0.424 103 E N 4.091 124.367 120.200 0.126 0.000 2.285 103 E HA 0.904 5.253 4.350 -0.001 0.000 0.254 103 E C -0.670 176.132 176.600 0.337 0.000 1.011 103 E CA -0.764 55.789 56.400 0.254 0.000 0.873 103 E CB 2.098 31.951 29.700 0.256 0.000 1.229 103 E HN 1.009 nan 8.360 nan 0.000 0.422 104 A N 0.578 123.669 122.820 0.452 0.000 2.547 104 A HA 0.609 4.928 4.320 -0.001 0.000 0.297 104 A C -1.129 176.548 177.584 0.155 0.000 1.056 104 A CA -0.507 51.734 52.037 0.339 0.000 0.688 104 A CB 2.004 21.108 19.000 0.173 0.000 1.282 104 A HN 0.349 nan 8.150 nan 0.000 0.400 105 S N 0.520 116.111 115.700 -0.181 0.000 2.618 105 S HA 0.695 5.164 4.470 -0.001 0.000 0.277 105 S C -0.165 174.294 174.600 -0.235 0.000 1.138 105 S CA -0.096 57.775 58.200 -0.549 0.000 0.844 105 S CB 1.535 63.672 63.200 -1.772 0.000 1.127 105 S HN 1.321 nan 8.310 nan 0.000 0.474 106 I N 0.842 121.303 120.570 -0.181 0.000 4.227 106 I HA 0.313 4.482 4.170 -0.001 0.000 0.334 106 I C -0.255 175.897 176.117 0.058 0.000 1.341 106 I CA 0.184 61.461 61.300 -0.039 0.000 1.123 106 I CB 0.220 38.199 38.000 -0.034 0.000 1.097 106 I HN 0.768 nan 8.210 nan 0.000 0.399 107 D N -1.600 118.776 120.400 -0.040 0.000 2.538 107 D HA 0.094 4.733 4.640 -0.001 0.000 0.241 107 D C 0.682 176.821 176.300 -0.268 0.000 1.297 107 D CA -0.199 53.782 54.000 -0.032 0.000 0.804 107 D CB -0.445 40.310 40.800 -0.074 0.000 1.122 107 D HN 0.142 nan 8.370 nan 0.000 0.519 108 N N 0.275 118.616 118.700 -0.598 0.000 2.713 108 N HA -0.275 4.465 4.740 -0.001 0.000 0.251 108 N C 0.393 175.728 175.510 -0.292 0.000 1.117 108 N CA 1.657 54.262 53.050 -0.741 0.000 0.770 108 N CB -0.920 36.963 38.487 -1.008 0.000 1.137 108 N HN 0.551 nan 8.380 nan 0.000 0.566 109 E N -1.484 118.511 120.200 -0.342 0.000 2.444 109 E HA 0.218 4.568 4.350 -0.001 0.000 0.203 109 E C -0.675 175.854 176.600 -0.118 0.000 0.847 109 E CA -0.026 56.307 56.400 -0.111 0.000 1.142 109 E CB 0.285 29.933 29.700 -0.087 0.000 1.125 109 E HN 0.466 nan 8.360 nan 0.000 0.521 110 N N 0.102 118.622 118.700 -0.300 0.000 2.419 110 N HA 0.288 5.028 4.740 -0.001 0.000 0.277 110 N C -1.563 173.718 175.510 -0.382 0.000 1.006 110 N CA -0.357 52.581 53.050 -0.187 0.000 0.923 110 N CB 0.878 39.298 38.487 -0.111 0.000 1.140 110 N HN 0.015 nan 8.380 nan 0.000 0.488 111 W N 1.254 122.554 121.300 0.000 0.000 2.719 111 W HA 0.702 5.361 4.660 -0.002 0.000 0.352 111 W C -0.584 175.948 176.519 0.023 0.000 1.085 111 W CA -0.981 56.373 57.345 0.016 0.000 1.187 111 W CB 1.205 30.668 29.460 0.004 0.000 1.417 111 W HN 0.114 nan 8.180 nan 0.000 0.557 112 V N 2.452 122.528 119.914 0.270 0.000 2.623 112 V HA 0.448 4.567 4.120 -0.001 0.000 0.304 112 V C -0.490 175.716 176.094 0.187 0.000 1.054 112 V CA -1.369 61.035 62.300 0.173 0.000 0.882 112 V CB 1.402 33.292 31.823 0.112 0.000 1.002 112 V HN 0.528 nan 8.190 nan 0.000 0.424 113 K N 4.163 124.648 120.400 0.142 0.000 2.436 113 K HA 0.213 4.532 4.320 -0.001 0.000 0.275 113 K C -0.114 176.569 176.600 0.138 0.000 0.999 113 K CA -0.104 56.268 56.287 0.142 0.000 0.980 113 K CB 1.186 33.721 32.500 0.059 0.000 0.919 113 K HN 0.577 nan 8.250 nan 0.000 0.484 114 L N 1.904 123.225 121.223 0.163 0.000 2.435 114 L HA 0.221 4.560 4.340 -0.001 0.000 0.195 114 L C 0.051 177.018 176.870 0.161 0.000 1.072 114 L CA 1.131 56.063 54.840 0.154 0.000 0.833 114 L CB -0.200 41.950 42.059 0.152 0.000 1.081 114 L HN 0.520 nan 8.230 nan 0.000 0.485 115 K N -1.590 118.928 120.400 0.197 0.000 2.617 115 K HA 0.428 4.747 4.320 -0.001 0.000 0.293 115 K C -1.913 174.833 176.600 0.245 0.000 1.034 115 K CA -0.459 55.951 56.287 0.205 0.000 0.884 115 K CB 1.255 33.898 32.500 0.239 0.000 1.541 115 K HN -0.234 nan 8.250 nan 0.000 0.409 116 D N 2.243 122.755 120.400 0.188 0.000 2.408 116 D HA 0.251 4.890 4.640 -0.001 0.000 0.261 116 D C -0.680 175.689 176.300 0.115 0.000 1.190 116 D CA -0.401 53.655 54.000 0.094 0.000 0.910 116 D CB 0.274 41.071 40.800 -0.006 0.000 1.097 116 D HN 0.349 nan 8.370 nan 0.000 0.522 117 W N 1.977 123.426 121.300 0.248 0.000 2.049 117 W HA 0.550 5.210 4.660 -0.001 0.000 0.356 117 W C -0.632 176.034 176.519 0.246 0.000 1.323 117 W CA -0.473 57.037 57.345 0.274 0.000 1.336 117 W CB -0.087 29.642 29.460 0.448 0.000 1.176 117 W HN 0.242 nan 8.180 nan 0.000 0.623 118 T N -0.897 113.982 114.554 0.540 0.000 3.395 118 T HA 0.262 4.611 4.350 -0.001 0.000 0.330 118 T C -1.169 173.832 174.700 0.501 0.000 1.076 118 T CA -0.669 61.654 62.100 0.373 0.000 1.070 118 T CB 1.171 70.132 68.868 0.154 0.000 1.119 118 T HN 0.565 nan 8.240 nan 0.000 0.462 119 S N 3.279 119.348 115.700 0.615 0.000 2.525 119 S HA 0.521 4.990 4.470 -0.001 0.000 0.278 119 S C -1.169 173.710 174.600 0.465 0.000 1.234 119 S CA -1.851 56.667 58.200 0.529 0.000 1.058 119 S CB 0.905 64.496 63.200 0.652 0.000 0.983 119 S HN 0.646 nan 8.310 nan 0.000 0.495 120 P HA 0.050 nan 4.420 nan 0.000 0.224 120 P C -0.254 177.130 177.300 0.139 0.000 1.157 120 P CA 0.785 64.034 63.100 0.249 0.000 0.799 120 P CB 0.008 31.799 31.700 0.152 0.000 0.809 121 K N -1.363 119.041 120.400 0.006 0.000 2.548 121 K HA 0.435 4.754 4.320 -0.001 0.000 0.282 121 K C -0.586 175.829 176.600 -0.309 0.000 1.006 121 K CA -1.076 55.008 56.287 -0.338 0.000 0.892 121 K CB 0.821 33.236 32.500 -0.142 0.000 1.499 121 K HN -0.247 nan 8.250 nan 0.000 0.433 122 I N 1.406 121.736 120.570 -0.399 0.000 2.692 122 I HA 0.088 4.257 4.170 -0.001 0.000 0.284 122 I C 1.024 177.156 176.117 0.024 0.000 1.159 122 I CA 1.118 62.357 61.300 -0.101 0.000 1.423 122 I CB 0.353 38.333 38.000 -0.032 0.000 1.380 122 I HN 0.997 nan 8.210 nan 0.000 0.580 123 G N 4.451 113.309 108.800 0.096 0.000 2.371 123 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.299 123 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.299 123 G C -0.025 174.928 174.900 0.089 0.000 1.014 123 G CA 0.095 45.254 45.100 0.098 0.000 1.097 123 G HN 0.774 nan 8.290 nan 0.000 0.512 124 E N 0.451 120.722 120.200 0.117 0.000 2.223 124 E HA 0.487 4.836 4.350 -0.001 0.000 0.282 124 E C -0.329 176.324 176.600 0.087 0.000 1.046 124 E CA -1.861 54.599 56.400 0.100 0.000 0.857 124 E CB 0.768 30.549 29.700 0.136 0.000 1.055 124 E HN 0.189 nan 8.360 nan 0.000 0.409 125 P HA -0.195 nan 4.420 nan 0.000 0.207 125 P C -0.722 176.599 177.300 0.036 0.000 1.115 125 P CA 1.606 64.733 63.100 0.045 0.000 0.956 125 P CB 0.172 31.890 31.700 0.030 0.000 0.774 126 N N -3.190 115.509 118.700 -0.001 0.000 2.284 126 N HA 0.497 5.236 4.740 -0.001 0.000 0.289 126 N C -1.817 173.594 175.510 -0.165 0.000 1.179 126 N CA -0.659 52.358 53.050 -0.055 0.000 0.774 126 N CB 2.283 40.771 38.487 0.001 0.000 1.548 126 N HN -0.334 nan 8.380 nan 0.000 0.473 127 V N 1.479 121.147 119.914 -0.410 0.000 2.501 127 V HA 0.397 4.516 4.120 -0.001 0.000 0.277 127 V C -0.753 175.056 176.094 -0.475 0.000 1.004 127 V CA -0.669 61.331 62.300 -0.500 0.000 0.862 127 V CB 0.591 31.909 31.823 -0.842 0.000 1.035 127 V HN 0.687 nan 8.190 nan 0.000 0.448 131 V N 3.459 123.492 119.914 0.198 0.000 2.398 131 V HA 0.400 4.519 4.120 -0.001 0.000 0.286 131 V C -2.049 174.171 176.094 0.211 0.000 1.026 131 V CA -1.822 60.606 62.300 0.214 0.000 0.868 131 V CB 1.925 33.903 31.823 0.257 0.000 0.982 131 V HN 0.319 nan 8.190 nan 0.000 0.443 132 P HA -0.012 nan 4.420 nan 0.000 0.258 132 P C -0.170 177.244 177.300 0.190 0.000 1.172 132 P CA 0.201 63.400 63.100 0.166 0.000 0.762 132 P CB 0.258 32.038 31.700 0.133 0.000 0.764 133 A N 3.421 126.372 122.820 0.218 0.000 2.519 133 A HA 0.163 4.482 4.320 -0.001 0.000 0.275 133 A C 0.749 178.449 177.584 0.194 0.000 1.082 133 A CA 0.962 53.157 52.037 0.263 0.000 0.841 133 A CB -1.038 18.116 19.000 0.257 0.000 0.984 133 A HN 0.493 nan 8.150 nan 0.000 0.531 134 T N 2.718 117.376 114.554 0.173 0.000 2.912 134 T HA 0.456 4.805 4.350 -0.001 0.000 0.299 134 T C -0.457 174.305 174.700 0.103 0.000 1.052 134 T CA -0.626 61.553 62.100 0.131 0.000 0.996 134 T CB 0.881 69.819 68.868 0.117 0.000 1.070 134 T HN 0.692 nan 8.240 nan 0.000 0.465 135 Q N 1.919 121.781 119.800 0.103 0.000 2.286 135 Q HA 0.641 4.981 4.340 -0.001 0.000 0.257 135 Q C -0.473 175.535 176.000 0.012 0.000 0.941 135 Q CA -0.588 55.258 55.803 0.071 0.000 0.912 135 Q CB 1.456 30.307 28.738 0.189 0.000 1.192 135 Q HN 0.802 nan 8.270 nan 0.000 0.410 136 A N 2.057 124.846 122.820 -0.053 0.000 2.612 136 A HA 0.567 4.886 4.320 -0.001 0.000 0.293 136 A C -0.431 177.091 177.584 -0.103 0.000 1.075 136 A CA -0.672 51.333 52.037 -0.055 0.000 0.680 136 A CB 1.685 20.680 19.000 -0.007 0.000 1.279 136 A HN 0.752 nan 8.150 nan 0.000 0.411 137 R N -0.404 119.992 120.500 -0.173 0.000 2.243 137 R HA 0.345 4.684 4.340 -0.001 0.000 0.193 137 R C -0.901 175.072 176.300 -0.545 0.000 0.933 137 R CA 0.809 56.681 56.100 -0.381 0.000 1.105 137 R CB -0.017 29.946 30.300 -0.563 0.000 1.169 137 R HN 0.644 nan 8.270 nan 0.000 0.599 138 Y N 0.195 120.433 120.300 -0.102 0.000 2.446 138 Y HA 0.563 5.113 4.550 -0.001 0.000 0.338 138 Y C -0.038 175.956 175.900 0.157 0.000 1.055 138 Y CA -1.008 57.090 58.100 -0.002 0.000 1.101 138 Y CB 1.617 40.081 38.460 0.007 0.000 1.221 138 Y HN -0.117 nan 8.280 nan 0.000 0.460 139 I N 2.261 123.082 120.570 0.417 0.000 2.740 139 I HA 0.553 4.723 4.170 -0.001 0.000 0.303 139 I C -0.677 175.698 176.117 0.430 0.000 1.044 139 I CA -1.111 60.447 61.300 0.431 0.000 1.064 139 I CB 2.411 40.624 38.000 0.356 0.000 1.249 139 I HN 0.494 nan 8.210 nan 0.000 0.433 140 R N 4.299 124.955 120.500 0.260 0.000 2.468 140 R HA 0.388 4.727 4.340 -0.001 0.000 0.302 140 R C -1.699 174.631 176.300 0.050 0.000 1.041 140 R CA -0.436 55.648 56.100 -0.026 0.000 0.899 140 R CB 0.940 30.911 30.300 -0.548 0.000 1.167 140 R HN 0.437 nan 8.270 nan 0.000 0.483 141 F N 4.677 124.646 119.950 0.031 0.000 2.385 141 F HA 0.613 5.139 4.527 -0.001 0.000 0.336 141 F C -0.990 174.822 175.800 0.020 0.000 1.100 141 F CA -0.605 57.458 58.000 0.104 0.000 1.116 141 F CB 1.437 40.694 39.000 0.428 0.000 1.166 141 F HN 0.162 nan 8.300 nan 0.000 0.511 142 V N 7.055 126.488 119.914 -0.800 0.000 2.612 142 V HA 0.317 4.436 4.120 -0.001 0.000 0.301 142 V C -0.548 175.217 176.094 -0.549 0.000 1.059 142 V CA -0.850 61.046 62.300 -0.673 0.000 0.886 142 V CB 1.692 32.955 31.823 -0.933 0.000 1.007 142 V HN 0.485 nan 8.190 nan 0.000 0.426 143 I N 4.423 124.798 120.570 -0.325 0.000 2.325 143 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 143 I C 1.323 177.327 176.117 -0.189 0.000 1.019 143 I CA 0.081 61.323 61.300 -0.098 0.000 1.302 143 I CB 1.414 39.429 38.000 0.024 0.000 1.401 143 I HN 0.844 nan 8.210 nan 0.000 0.485 144 T N 0.409 114.837 114.554 -0.210 0.000 2.999 144 T HA 0.156 4.505 4.350 -0.001 0.000 0.247 144 T C 0.332 174.906 174.700 -0.209 0.000 1.012 144 T CA 0.035 62.014 62.100 -0.202 0.000 1.048 144 T CB 0.432 69.205 68.868 -0.158 0.000 1.020 144 T HN 0.450 nan 8.240 nan 0.000 0.478 145 D N 0.088 120.365 120.400 -0.205 0.000 2.732 145 D HA 0.603 5.242 4.640 -0.001 0.000 0.229 145 D C -1.466 174.746 176.300 -0.147 0.000 1.152 145 D CA -0.186 53.699 54.000 -0.191 0.000 0.854 145 D CB 2.513 43.188 40.800 -0.208 0.000 1.590 145 D HN 0.001 nan 8.370 nan 0.000 0.468 146 T N 1.833 116.303 114.554 -0.140 0.000 2.876 146 T HA 0.329 4.678 4.350 -0.001 0.000 0.289 146 T C -0.912 173.742 174.700 -0.076 0.000 1.014 146 T CA -0.335 61.733 62.100 -0.055 0.000 0.986 146 T CB 0.452 69.311 68.868 -0.014 0.000 1.021 146 T HN 0.151 nan 8.240 nan 0.000 0.458 147 Y N 4.411 124.756 120.300 0.074 0.000 2.442 147 Y HA 0.253 4.802 4.550 -0.001 0.000 0.330 147 Y C -1.482 174.456 175.900 0.063 0.000 1.129 147 Y CA -1.642 56.503 58.100 0.075 0.000 1.365 147 Y CB 0.416 38.940 38.460 0.106 0.000 1.233 147 Y HN 0.378 nan 8.280 nan 0.000 0.529 148 P HA 0.068 nan 4.420 nan 0.000 0.270 148 P C -0.606 176.785 177.300 0.151 0.000 1.223 148 P CA -0.029 63.145 63.100 0.122 0.000 0.785 148 P CB 1.231 32.987 31.700 0.094 0.000 0.923 149 T N 0.696 115.308 114.554 0.096 0.000 2.858 149 T HA 0.252 4.601 4.350 -0.001 0.000 0.285 149 T C 0.899 175.607 174.700 0.013 0.000 1.052 149 T CA -0.093 62.064 62.100 0.096 0.000 1.009 149 T CB 0.499 69.432 68.868 0.108 0.000 1.241 149 T HN 0.420 nan 8.240 nan 0.000 0.542 150 Y N 0.108 120.461 120.300 0.088 0.000 2.421 150 Y HA 0.150 4.699 4.550 -0.001 0.000 0.292 150 Y C 1.103 177.011 175.900 0.014 0.000 1.136 150 Y CA 1.031 59.140 58.100 0.014 0.000 1.255 150 Y CB -0.260 38.164 38.460 -0.061 0.000 0.991 150 Y HN 0.472 nan 8.280 nan 0.000 0.552 151 D N 1.096 121.136 120.400 -0.599 0.000 3.035 151 D HA 0.328 4.967 4.640 -0.001 0.000 0.290 151 D C 0.912 177.103 176.300 -0.182 0.000 1.360 151 D CA 0.629 54.437 54.000 -0.320 0.000 0.862 151 D CB -0.152 40.395 40.800 -0.423 0.000 1.078 151 D HN 0.616 nan 8.370 nan 0.000 0.487 152 G N 0.693 109.431 108.800 -0.104 0.000 2.641 152 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 152 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 152 G C -0.057 174.793 174.900 -0.083 0.000 1.315 152 G CA -0.232 44.824 45.100 -0.073 0.000 0.907 152 G HN 0.630 nan 8.290 nan 0.000 0.572 153 L N 1.161 122.332 121.223 -0.087 0.000 2.774 153 L HA 0.424 4.763 4.340 -0.001 0.000 0.279 153 L C 0.738 177.514 176.870 -0.157 0.000 1.137 153 L CA 0.509 55.298 54.840 -0.086 0.000 1.021 153 L CB -0.320 41.689 42.059 -0.082 0.000 1.366 153 L HN 0.574 nan 8.230 nan 0.000 0.471 154 R N 3.724 124.141 120.500 -0.138 0.000 2.807 154 R HA 0.819 5.158 4.340 -0.001 0.000 0.276 154 R C -1.432 174.800 176.300 -0.114 0.000 0.979 154 R CA -0.805 55.129 56.100 -0.276 0.000 0.928 154 R CB 2.144 32.284 30.300 -0.267 0.000 1.191 154 R HN 0.348 nan 8.270 nan 0.000 0.471 155 V N 0.181 120.024 119.914 -0.119 0.000 2.882 155 V HA 0.603 4.722 4.120 -0.001 0.000 0.295 155 V C -1.550 174.488 176.094 -0.094 0.000 1.273 155 V CA -0.335 61.971 62.300 0.010 0.000 0.949 155 V CB 2.176 34.145 31.823 0.243 0.000 1.071 155 V HN 0.937 nan 8.190 nan 0.000 0.432 156 S N 6.470 122.134 115.700 -0.059 0.000 2.548 156 S HA 0.903 5.372 4.470 -0.001 0.000 0.286 156 S C -1.335 173.376 174.600 0.185 0.000 1.098 156 S CA -0.792 57.347 58.200 -0.101 0.000 0.930 156 S CB 1.919 64.911 63.200 -0.347 0.000 1.070 156 S HN 1.382 nan 8.310 nan 0.000 0.480 157 L N 2.362 123.827 121.223 0.404 0.000 2.346 157 L HA 0.796 5.135 4.340 -0.001 0.000 0.276 157 L C 0.944 177.863 176.870 0.083 0.000 1.006 157 L CA 0.026 54.996 54.840 0.217 0.000 0.817 157 L CB 1.664 43.796 42.059 0.122 0.000 1.272 157 L HN 0.956 nan 8.230 nan 0.000 0.421 158 G N 2.539 111.342 108.800 0.004 0.000 2.456 158 G HA2 0.086 4.045 3.960 -0.001 0.000 0.213 158 G HA3 0.086 4.045 3.960 -0.001 0.000 0.213 158 G C 0.006 174.822 174.900 -0.140 0.000 1.215 158 G CA 0.561 45.639 45.100 -0.037 0.000 0.805 158 G HN 0.613 nan 8.290 nan 0.000 0.537 159 E N -2.426 117.613 120.200 -0.269 0.000 2.403 159 E HA 0.401 4.750 4.350 -0.001 0.000 0.280 159 E C -2.065 174.064 176.600 -0.785 0.000 1.101 159 E CA -0.700 55.402 56.400 -0.496 0.000 0.856 159 E CB 1.989 31.387 29.700 -0.505 0.000 1.303 159 E HN 0.186 nan 8.360 nan 0.000 0.441 160 V N 3.512 122.869 119.914 -0.928 0.000 2.409 160 V HA 0.593 4.712 4.120 -0.001 0.000 0.291 160 V C -1.675 173.760 176.094 -1.098 0.000 1.020 160 V CA -0.214 61.452 62.300 -1.057 0.000 0.848 160 V CB 0.606 31.840 31.823 -0.982 0.000 0.990 160 V HN 0.590 nan 8.190 nan 0.000 0.430 161 Y N 4.363 124.212 120.300 -0.752 0.000 2.453 161 Y HA 0.870 5.419 4.550 -0.002 0.000 0.326 161 Y C 0.460 175.901 175.900 -0.766 0.000 1.186 161 Y CA -0.603 57.015 58.100 -0.803 0.000 1.200 161 Y CB 2.058 39.984 38.460 -0.891 0.000 1.247 161 Y HN 0.875 nan 8.280 nan 0.000 0.482 162 A N 2.208 124.739 122.820 -0.482 0.000 2.437 162 A HA 0.567 4.887 4.320 -0.001 0.000 0.293 162 A C -1.599 175.848 177.584 -0.228 0.000 1.038 162 A CA -0.784 51.180 52.037 -0.121 0.000 0.708 162 A CB 0.891 20.020 19.000 0.215 0.000 1.251 162 A HN 0.733 nan 8.150 nan 0.000 0.409 163 W N 1.359 122.693 121.300 0.057 0.000 2.509 163 W HA 0.697 5.356 4.660 -0.002 0.000 0.351 163 W C 0.517 176.980 176.519 -0.093 0.000 1.107 163 W CA 0.342 57.715 57.345 0.047 0.000 1.264 163 W CB 2.347 31.901 29.460 0.157 0.000 1.312 163 W HN 1.377 nan 8.180 nan 0.000 0.608 164 G N 0.630 109.443 108.800 0.021 0.000 2.350 164 G HA2 0.240 4.200 3.960 -0.001 0.000 0.305 164 G HA3 0.240 4.200 3.960 -0.001 0.000 0.305 164 G C -2.497 172.290 174.900 -0.188 0.000 1.479 164 G CA -1.234 43.471 45.100 -0.658 0.000 0.949 164 G HN 0.283 nan 8.290 nan 0.000 0.651 165 L N 0.744 121.813 121.223 -0.257 0.000 2.375 165 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 165 L C 0.774 177.680 176.870 0.059 0.000 1.107 165 L CA -0.358 54.581 54.840 0.164 0.000 0.806 165 L CB 1.560 43.830 42.059 0.352 0.000 1.146 165 L HN 0.679 nan 8.230 nan 0.000 0.447 166 E N 2.893 123.076 120.200 -0.029 0.000 2.167 166 E HA 0.151 4.500 4.350 -0.001 0.000 0.284 166 E C -0.620 175.875 176.600 -0.175 0.000 1.016 166 E CA -0.507 55.663 56.400 -0.383 0.000 0.817 166 E CB 0.441 29.888 29.700 -0.420 0.000 1.080 166 E HN 0.586 nan 8.360 nan 0.000 0.397 167 H N 2.373 121.260 119.070 -0.305 0.000 2.836 167 H HA -0.052 4.503 4.556 -0.001 0.000 0.368 167 H C 0.422 175.649 175.328 -0.169 0.000 1.164 167 H CA -0.301 55.651 56.048 -0.160 0.000 1.425 167 H CB 0.457 30.155 29.762 -0.106 0.000 1.414 167 H HN 0.577 nan 8.280 nan 0.000 0.614 168 H N 1.580 120.605 119.070 -0.076 0.000 3.195 168 H HA -0.145 4.410 4.556 -0.001 0.000 0.302 168 H C 0.607 175.913 175.328 -0.038 0.000 0.950 168 H CA -0.142 55.844 56.048 -0.103 0.000 1.398 168 H CB 0.506 30.281 29.762 0.021 0.000 1.377 168 H HN 0.702 nan 8.280 nan 0.000 0.572 169 H N 3.316 122.294 119.070 -0.153 0.000 2.390 169 H HA -0.181 4.374 4.556 -0.002 0.000 0.298 169 H C 1.187 176.316 175.328 -0.332 0.000 1.106 169 H CA 1.386 57.308 56.048 -0.210 0.000 1.297 169 H CB -0.569 29.104 29.762 -0.148 0.000 1.375 169 H HN 0.888 nan 8.280 nan 0.000 0.509 170 H N 0.000 118.626 119.070 -0.739 0.000 2.539 170 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 170 H CA 0.000 55.740 56.048 -0.513 0.000 1.023 170 H CB 0.000 29.625 29.762 -0.228 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496