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 1ouw_1_C DATA FIRST_RESID 3 DATA SEQUENCE VPMDTISGPW GNNGGNFWSF RPVNKINQIV ISYGGGGNNP IALTFSSTKA DATA SEQUENCE DGSKDTITVG GGGPDSITGT EMVNIGTDEY LTGISGTFGI YLDNNVLRSI DATA SEQUENCE TFTTNLKAHG PYGQKVGTPF SSANVVGNEI VGFLGRSGYY VDAIGTYNRH DATA SEQUENCE K 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.082 176.094 -0.019 0.000 1.182 3 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 3 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 4 P HA 0.664 nan 4.420 nan 0.000 0.272 4 P C -0.796 176.487 177.300 -0.027 0.000 1.223 4 P CA -0.308 62.779 63.100 -0.020 0.000 0.784 4 P CB 0.522 32.210 31.700 -0.021 0.000 0.923 5 M N 0.661 120.249 119.600 -0.019 0.000 2.530 5 M HA 0.268 4.749 4.480 0.002 0.000 0.307 5 M C -0.558 175.741 176.300 -0.001 0.000 1.161 5 M CA -0.974 54.312 55.300 -0.023 0.000 0.903 5 M CB 2.030 34.629 32.600 -0.002 0.000 1.711 5 M HN 0.226 nan 8.290 nan 0.000 0.451 6 D N 1.872 122.266 120.400 -0.010 0.000 2.399 6 D HA 0.111 4.752 4.640 0.002 0.000 0.241 6 D C -0.174 176.204 176.300 0.130 0.000 1.133 6 D CA 0.478 54.503 54.000 0.042 0.000 0.890 6 D CB 0.807 41.619 40.800 0.020 0.000 1.201 6 D HN 0.479 nan 8.370 nan 0.000 0.432 7 T N 1.909 116.512 114.554 0.082 0.000 2.888 7 T HA 0.185 4.536 4.350 0.002 0.000 0.301 7 T C 0.767 175.489 174.700 0.037 0.000 1.001 7 T CA -0.052 62.079 62.100 0.052 0.000 1.147 7 T CB 0.163 69.047 68.868 0.028 0.000 0.931 7 T HN 0.140 nan 8.240 nan 0.000 0.541 8 I N 2.744 123.291 120.570 -0.038 0.000 2.353 8 I HA 0.241 4.412 4.170 0.002 0.000 0.293 8 I C 0.512 176.520 176.117 -0.181 0.000 0.992 8 I CA -0.264 60.925 61.300 -0.185 0.000 1.268 8 I CB 1.278 39.135 38.000 -0.239 0.000 1.387 8 I HN 0.527 nan 8.210 nan 0.000 0.478 9 S N 3.690 119.255 115.700 -0.224 0.000 2.501 9 S HA 0.775 5.247 4.470 0.002 0.000 0.301 9 S C 0.456 174.612 174.600 -0.739 0.000 1.096 9 S CA 0.032 58.082 58.200 -0.250 0.000 1.063 9 S CB 1.772 65.012 63.200 0.066 0.000 1.042 9 S HN 1.101 nan 8.310 nan 0.000 0.494 10 G N 4.025 112.161 108.800 -1.107 0.000 2.528 10 G HA2 -0.194 3.768 3.960 0.002 0.000 0.262 10 G HA3 -0.194 3.768 3.960 0.002 0.000 0.262 10 G C -2.896 171.524 174.900 -0.799 0.000 1.200 10 G CA -0.864 43.261 45.100 -1.624 0.000 0.951 10 G HN 0.602 nan 8.290 nan 0.000 0.566 11 P HA 0.276 nan 4.420 nan 0.000 0.270 11 P C -0.066 176.770 177.300 -0.773 0.000 1.223 11 P CA 0.073 62.769 63.100 -0.673 0.000 0.785 11 P CB 0.336 31.812 31.700 -0.373 0.000 0.923 12 W N 0.892 122.027 121.300 -0.276 0.000 2.516 12 W HA 0.533 5.194 4.660 0.002 0.000 0.343 12 W C 0.860 176.975 176.519 -0.674 0.000 1.094 12 W CA 0.313 57.411 57.345 -0.412 0.000 1.250 12 W CB 1.281 30.412 29.460 -0.547 0.000 1.308 12 W HN 0.776 nan 8.180 nan 0.000 0.588 13 G N 1.877 110.251 108.800 -0.710 0.000 2.395 13 G HA2 -0.159 3.802 3.960 0.002 0.000 0.201 13 G HA3 -0.159 3.802 3.960 0.002 0.000 0.201 13 G C -0.935 173.611 174.900 -0.590 0.000 1.206 13 G CA -0.127 44.131 45.100 -1.404 0.000 1.210 13 G HN 0.796 nan 8.290 nan 0.000 0.557 14 N N -0.946 117.515 118.700 -0.399 0.000 3.278 14 N HA 0.442 5.183 4.740 0.002 0.000 0.307 14 N C 0.393 175.847 175.510 -0.095 0.000 1.551 14 N CA -0.033 52.907 53.050 -0.183 0.000 0.794 14 N CB 0.327 38.745 38.487 -0.116 0.000 1.770 14 N HN 0.876 nan 8.380 nan 0.000 0.612 15 N N -1.718 116.951 118.700 -0.052 0.000 2.383 15 N HA 0.114 4.856 4.740 0.002 0.000 0.192 15 N C 0.473 175.989 175.510 0.009 0.000 1.141 15 N CA -0.647 52.388 53.050 -0.026 0.000 0.851 15 N CB 0.070 38.538 38.487 -0.032 0.000 0.976 15 N HN 0.567 nan 8.380 nan 0.000 0.465 16 G N -0.082 108.735 108.800 0.029 0.000 2.684 16 G HA2 0.423 4.384 3.960 0.002 0.000 0.255 16 G HA3 0.423 4.384 3.960 0.002 0.000 0.255 16 G C 0.587 175.533 174.900 0.077 0.000 1.219 16 G CA 0.097 45.230 45.100 0.055 0.000 0.901 16 G HN 0.491 nan 8.290 nan 0.000 0.548 17 G N -0.195 108.647 108.800 0.069 0.000 2.752 17 G HA2 -0.193 3.769 3.960 0.002 0.000 0.234 17 G HA3 -0.193 3.769 3.960 0.002 0.000 0.234 17 G C -0.298 174.660 174.900 0.097 0.000 1.367 17 G CA -0.075 45.077 45.100 0.086 0.000 0.879 17 G HN 0.912 nan 8.290 nan 0.000 0.563 18 N N -0.753 118.028 118.700 0.135 0.000 2.370 18 N HA 0.563 5.304 4.740 0.002 0.000 0.303 18 N C -0.309 175.355 175.510 0.256 0.000 1.103 18 N CA -0.528 52.622 53.050 0.167 0.000 0.848 18 N CB 1.648 40.216 38.487 0.135 0.000 1.235 18 N HN 0.502 nan 8.380 nan 0.000 0.496 19 F N 2.940 122.941 119.950 0.084 0.000 2.563 19 F HA 0.233 4.761 4.527 0.002 0.000 0.363 19 F C 0.003 175.915 175.800 0.185 0.000 1.123 19 F CA -0.232 57.792 58.000 0.042 0.000 1.307 19 F CB 0.420 39.413 39.000 -0.013 0.000 1.115 19 F HN 0.386 nan 8.300 nan 0.000 0.592 20 W N 4.245 125.082 121.300 -0.773 0.000 3.083 20 W HA 0.649 5.311 4.660 0.003 0.000 0.333 20 W C -1.921 174.099 176.519 -0.831 0.000 1.217 20 W CA -1.266 55.716 57.345 -0.604 0.000 1.170 20 W CB 1.095 30.439 29.460 -0.194 0.000 1.437 20 W HN 0.645 nan 8.180 nan 0.000 0.557 21 S N 1.685 117.367 115.700 -0.030 0.000 2.533 21 S HA 0.729 5.201 4.470 0.002 0.000 0.271 21 S C -2.328 172.549 174.600 0.462 0.000 1.143 21 S CA -0.371 57.895 58.200 0.110 0.000 0.891 21 S CB 1.498 64.730 63.200 0.053 0.000 1.105 21 S HN 0.512 nan 8.310 nan 0.000 0.468 22 F N 4.955 125.104 119.950 0.331 0.000 2.915 22 F HA 0.601 5.129 4.527 0.003 0.000 0.350 22 F C -0.744 175.155 175.800 0.165 0.000 1.248 22 F CA -0.367 57.776 58.000 0.238 0.000 1.084 22 F CB 1.072 40.246 39.000 0.291 0.000 1.391 22 F HN 0.551 nan 8.300 nan 0.000 0.548 23 R N 7.598 127.875 120.500 -0.373 0.000 2.487 23 R HA 0.448 4.790 4.340 0.002 0.000 0.288 23 R C -3.061 172.910 176.300 -0.548 0.000 1.394 23 R CA -1.893 53.931 56.100 -0.460 0.000 1.155 23 R CB 0.921 30.872 30.300 -0.581 0.000 1.156 23 R HN 0.416 nan 8.270 nan 0.000 0.553 24 P HA 0.088 nan 4.420 nan 0.000 0.278 24 P C 0.992 178.139 177.300 -0.255 0.000 1.258 24 P CA -0.485 62.327 63.100 -0.480 0.000 0.811 24 P CB 1.246 32.646 31.700 -0.500 0.000 1.063 25 V N -1.391 118.424 119.914 -0.165 0.000 2.548 25 V HA -0.006 4.115 4.120 0.002 0.000 0.249 25 V C 0.724 176.768 176.094 -0.083 0.000 1.055 25 V CA 1.040 63.271 62.300 -0.114 0.000 1.065 25 V CB -0.959 30.816 31.823 -0.080 0.000 0.681 25 V HN 0.382 nan 8.190 nan 0.000 0.462 26 N N 0.737 119.399 118.700 -0.064 0.000 2.478 26 N HA 0.297 5.038 4.740 0.002 0.000 0.275 26 N C -0.498 175.001 175.510 -0.019 0.000 1.221 26 N CA -0.636 52.395 53.050 -0.031 0.000 0.979 26 N CB 1.015 39.498 38.487 -0.007 0.000 1.202 26 N HN 0.325 nan 8.380 nan 0.000 0.564 27 K N 0.894 121.299 120.400 0.010 0.000 2.401 27 K HA 0.143 4.464 4.320 0.002 0.000 0.278 27 K C -0.145 176.500 176.600 0.076 0.000 1.018 27 K CA -0.131 56.180 56.287 0.039 0.000 0.981 27 K CB 0.301 32.835 32.500 0.057 0.000 0.933 27 K HN 0.419 nan 8.250 nan 0.000 0.477 28 I N 5.240 125.877 120.570 0.113 0.000 2.494 28 I HA -0.083 4.089 4.170 0.002 0.000 0.289 28 I C 1.099 177.304 176.117 0.147 0.000 1.106 28 I CA -0.031 61.382 61.300 0.189 0.000 1.369 28 I CB 0.226 38.406 38.000 0.300 0.000 1.410 28 I HN 0.714 nan 8.210 nan 0.000 0.523 29 N N 6.014 124.780 118.700 0.110 0.000 2.171 29 N HA 0.041 4.782 4.740 0.002 0.000 0.212 29 N C -0.047 175.471 175.510 0.012 0.000 1.184 29 N CA -0.158 52.928 53.050 0.060 0.000 0.888 29 N CB 0.837 39.356 38.487 0.052 0.000 1.038 29 N HN 0.679 nan 8.380 nan 0.000 0.517 30 Q N 0.353 120.159 119.800 0.010 0.000 2.309 30 Q HA 0.568 4.909 4.340 0.002 0.000 0.273 30 Q C -1.875 174.051 176.000 -0.124 0.000 1.040 30 Q CA -0.605 55.156 55.803 -0.070 0.000 0.834 30 Q CB 2.135 30.835 28.738 -0.062 0.000 1.345 30 Q HN 0.166 nan 8.270 nan 0.000 0.414 31 I N 2.816 123.228 120.570 -0.265 0.000 2.533 31 I HA 0.455 4.627 4.170 0.002 0.000 0.290 31 I C -0.897 174.947 176.117 -0.454 0.000 1.056 31 I CA -1.083 59.948 61.300 -0.449 0.000 1.057 31 I CB 2.222 39.795 38.000 -0.712 0.000 1.240 31 I HN 0.301 nan 8.210 nan 0.000 0.423 32 V N 6.686 126.312 119.914 -0.481 0.000 2.384 32 V HA 0.441 4.563 4.120 0.002 0.000 0.287 32 V C -0.181 175.616 176.094 -0.495 0.000 1.020 32 V CA -0.514 61.533 62.300 -0.422 0.000 0.850 32 V CB 1.717 33.346 31.823 -0.324 0.000 0.987 32 V HN 0.417 nan 8.190 nan 0.000 0.436 33 I N 3.619 123.878 120.570 -0.519 0.000 2.315 33 I HA 0.374 4.545 4.170 0.002 0.000 0.291 33 I C 0.542 176.275 176.117 -0.640 0.000 1.006 33 I CA 0.597 61.552 61.300 -0.576 0.000 1.265 33 I CB 1.582 39.191 38.000 -0.651 0.000 1.387 33 I HN 0.520 nan 8.210 nan 0.000 0.475 34 S N 5.355 120.750 115.700 -0.509 0.000 2.462 34 S HA 0.596 5.068 4.470 0.002 0.000 0.294 34 S C -0.825 173.549 174.600 -0.376 0.000 1.144 34 S CA -0.453 57.516 58.200 -0.384 0.000 1.088 34 S CB 0.532 63.600 63.200 -0.220 0.000 1.009 34 S HN 0.258 nan 8.310 nan 0.000 0.484 35 Y N 0.700 120.966 120.300 -0.056 0.000 2.457 35 Y HA 0.734 5.286 4.550 0.002 0.000 0.333 35 Y C 0.829 176.719 175.900 -0.016 0.000 1.119 35 Y CA -0.792 57.279 58.100 -0.049 0.000 1.143 35 Y CB 1.513 39.947 38.460 -0.044 0.000 1.230 35 Y HN 0.776 nan 8.280 nan 0.000 0.469 36 G N -1.064 107.843 108.800 0.178 0.000 2.730 36 G HA2 0.475 4.437 3.960 0.002 0.000 0.289 36 G HA3 0.475 4.437 3.960 0.002 0.000 0.289 36 G C 0.318 175.320 174.900 0.170 0.000 1.341 36 G CA -0.652 44.550 45.100 0.169 0.000 0.932 36 G HN 1.195 nan 8.290 nan 0.000 0.481 37 G N -1.455 107.456 108.800 0.185 0.000 2.155 37 G HA2 0.198 4.160 3.960 0.002 0.000 0.257 37 G HA3 0.198 4.160 3.960 0.002 0.000 0.257 37 G C 1.552 176.507 174.900 0.092 0.000 0.983 37 G CA 1.183 46.386 45.100 0.172 0.000 0.676 37 G HN 2.640 nan 8.290 nan 0.000 0.528 38 G N -1.705 107.134 108.800 0.064 0.000 2.203 38 G HA2 0.236 4.197 3.960 0.002 0.000 0.263 38 G HA3 0.236 4.197 3.960 0.002 0.000 0.263 38 G C 1.257 176.155 174.900 -0.002 0.000 1.012 38 G CA 1.234 46.351 45.100 0.029 0.000 0.749 38 G HN 2.252 nan 8.290 nan 0.000 0.512 39 G N -1.330 107.459 108.800 -0.018 0.000 3.022 39 G HA2 0.535 4.497 3.960 0.002 0.000 0.284 39 G HA3 0.535 4.497 3.960 0.002 0.000 0.284 39 G C -0.246 174.530 174.900 -0.206 0.000 1.375 39 G CA -0.561 44.484 45.100 -0.091 0.000 0.902 39 G HN 0.130 nan 8.290 nan 0.000 0.538 40 N N 1.952 120.450 118.700 -0.338 0.000 3.259 40 N HA 0.122 4.864 4.740 0.002 0.000 0.308 40 N C -0.595 174.724 175.510 -0.319 0.000 1.334 40 N CA -0.053 52.577 53.050 -0.701 0.000 1.202 40 N CB -0.013 38.064 38.487 -0.684 0.000 1.485 40 N HN 0.295 nan 8.380 nan 0.000 0.549 41 N N 1.803 120.409 118.700 -0.157 0.000 2.462 41 N HA 0.239 4.980 4.740 0.002 0.000 0.242 41 N C -2.646 172.838 175.510 -0.044 0.000 1.010 41 N CA -1.165 51.724 53.050 -0.269 0.000 0.939 41 N CB 1.433 39.481 38.487 -0.731 0.000 1.127 41 N HN 0.063 nan 8.380 nan 0.000 0.509 42 P HA 0.094 nan 4.420 nan 0.000 0.267 42 P C 0.822 178.108 177.300 -0.023 0.000 1.205 42 P CA -0.021 63.094 63.100 0.024 0.000 0.765 42 P CB 0.566 32.270 31.700 0.007 0.000 0.828 43 I N 0.464 121.049 120.570 0.026 0.000 4.312 43 I HA 0.607 4.779 4.170 0.002 0.000 0.324 43 I C 0.374 176.539 176.117 0.080 0.000 1.298 43 I CA -0.121 61.293 61.300 0.190 0.000 1.231 43 I CB 0.562 38.732 38.000 0.283 0.000 1.152 43 I HN 0.161 nan 8.210 nan 0.000 0.421 44 A N 1.473 124.251 122.820 -0.070 0.000 2.606 44 A HA 0.849 5.170 4.320 0.002 0.000 0.293 44 A C -1.507 175.911 177.584 -0.277 0.000 1.082 44 A CA -0.487 51.454 52.037 -0.161 0.000 0.685 44 A CB 1.681 20.577 19.000 -0.173 0.000 1.284 44 A HN 0.225 nan 8.150 nan 0.000 0.408 45 L N 0.862 121.856 121.223 -0.381 0.000 2.385 45 L HA 0.639 4.980 4.340 0.002 0.000 0.273 45 L C -0.569 175.841 176.870 -0.766 0.000 0.990 45 L CA -0.482 53.994 54.840 -0.607 0.000 0.821 45 L CB 2.678 44.341 42.059 -0.659 0.000 1.279 45 L HN 0.718 nan 8.230 nan 0.000 0.412 46 T N 2.462 116.531 114.554 -0.808 0.000 2.786 46 T HA 0.606 4.958 4.350 0.002 0.000 0.283 46 T C -0.758 173.455 174.700 -0.812 0.000 0.992 46 T CA -0.297 61.395 62.100 -0.681 0.000 0.954 46 T CB 0.554 69.162 68.868 -0.432 0.000 0.934 46 T HN 0.080 nan 8.240 nan 0.000 0.440 47 F N 2.316 122.050 119.950 -0.360 0.000 2.436 47 F HA 0.658 5.187 4.527 0.003 0.000 0.340 47 F C 0.847 176.537 175.800 -0.183 0.000 1.113 47 F CA -0.791 57.079 58.000 -0.217 0.000 1.022 47 F CB 1.722 40.707 39.000 -0.026 0.000 1.128 47 F HN 0.538 nan 8.300 nan 0.000 0.466 48 S N 0.732 116.534 115.700 0.171 0.000 2.569 48 S HA 0.788 5.259 4.470 0.002 0.000 0.280 48 S C -1.009 173.739 174.600 0.247 0.000 1.111 48 S CA -0.832 57.475 58.200 0.179 0.000 0.887 48 S CB 1.868 65.088 63.200 0.032 0.000 1.095 48 S HN 0.602 nan 8.310 nan 0.000 0.476 49 S N 1.125 116.973 115.700 0.247 0.000 2.672 49 S HA 0.575 5.046 4.470 0.002 0.000 0.291 49 S C -0.729 173.935 174.600 0.106 0.000 1.145 49 S CA -0.446 57.852 58.200 0.164 0.000 1.013 49 S CB 1.115 64.405 63.200 0.150 0.000 1.017 49 S HN 0.801 nan 8.310 nan 0.000 0.487 50 T N 5.849 120.445 114.554 0.070 0.000 2.814 50 T HA 0.269 4.620 4.350 0.002 0.000 0.297 50 T C 0.248 174.971 174.700 0.038 0.000 0.956 50 T CA -0.130 61.998 62.100 0.047 0.000 1.123 50 T CB 0.389 69.278 68.868 0.035 0.000 0.902 50 T HN 0.564 nan 8.240 nan 0.000 0.528 51 K N 1.505 121.924 120.400 0.033 0.000 2.127 51 K HA 0.533 4.855 4.320 0.002 0.000 0.240 51 K C 1.651 178.260 176.600 0.016 0.000 1.024 51 K CA -0.698 55.602 56.287 0.022 0.000 0.918 51 K CB 0.458 32.970 32.500 0.021 0.000 1.108 51 K HN 0.525 nan 8.250 nan 0.000 0.485 52 A N 1.466 124.292 122.820 0.010 0.000 1.940 52 A HA -0.197 4.124 4.320 0.002 0.000 0.219 52 A C 1.434 179.023 177.584 0.009 0.000 1.176 52 A CA 2.266 54.307 52.037 0.008 0.000 0.631 52 A CB -0.642 18.360 19.000 0.004 0.000 0.814 52 A HN 0.883 nan 8.150 nan 0.000 0.446 53 D N -2.031 118.375 120.400 0.009 0.000 2.336 53 D HA 0.258 4.899 4.640 0.002 0.000 0.229 53 D C 1.156 177.462 176.300 0.010 0.000 1.061 53 D CA 0.981 54.986 54.000 0.008 0.000 0.875 53 D CB -0.619 40.186 40.800 0.008 0.000 0.904 53 D HN 0.834 nan 8.370 nan 0.000 0.525 54 G N 0.201 109.008 108.800 0.012 0.000 2.199 54 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 54 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 54 G C 0.461 175.370 174.900 0.014 0.000 0.982 54 G CA 0.502 45.609 45.100 0.012 0.000 0.632 54 G HN 0.810 nan 8.290 nan 0.000 0.529 55 S N -0.508 115.202 115.700 0.017 0.000 2.645 55 S HA 0.727 5.199 4.470 0.002 0.000 0.266 55 S C -0.110 174.508 174.600 0.031 0.000 1.258 55 S CA -0.113 58.099 58.200 0.020 0.000 0.990 55 S CB 1.835 65.047 63.200 0.021 0.000 0.967 55 S HN 0.462 nan 8.310 nan 0.000 0.556 56 K N 0.752 121.174 120.400 0.037 0.000 2.397 56 K HA 0.396 4.718 4.320 0.002 0.000 0.253 56 K C -1.523 175.129 176.600 0.086 0.000 0.932 56 K CA -0.755 55.566 56.287 0.057 0.000 0.795 56 K CB 1.350 33.874 32.500 0.039 0.000 1.159 56 K HN 0.570 nan 8.250 nan 0.000 0.424 57 D N 1.537 122.023 120.400 0.144 0.000 2.302 57 D HA 0.218 4.860 4.640 0.002 0.000 0.248 57 D C -0.296 176.189 176.300 0.310 0.000 1.094 57 D CA 0.364 54.513 54.000 0.248 0.000 0.897 57 D CB 1.855 42.835 40.800 0.299 0.000 1.200 57 D HN 0.346 nan 8.370 nan 0.000 0.429 58 T N 1.264 115.919 114.554 0.169 0.000 2.932 58 T HA 0.599 4.951 4.350 0.002 0.000 0.318 58 T C -1.390 173.045 174.700 -0.441 0.000 1.265 58 T CA -0.625 61.374 62.100 -0.169 0.000 1.036 58 T CB 1.006 69.813 68.868 -0.102 0.000 1.209 58 T HN 0.335 nan 8.240 nan 0.000 0.484 59 I N 2.200 122.315 120.570 -0.759 0.000 2.865 59 I HA 0.678 4.849 4.170 0.002 0.000 0.302 59 I C -1.004 174.856 176.117 -0.429 0.000 1.140 59 I CA -0.463 60.512 61.300 -0.541 0.000 1.021 59 I CB 2.506 40.126 38.000 -0.633 0.000 1.233 59 I HN 0.631 nan 8.210 nan 0.000 0.427 60 T N 5.706 120.055 114.554 -0.342 0.000 2.848 60 T HA 0.574 4.926 4.350 0.002 0.000 0.285 60 T C -1.023 173.452 174.700 -0.376 0.000 0.995 60 T CA -0.474 61.411 62.100 -0.359 0.000 0.970 60 T CB 1.630 70.336 68.868 -0.270 0.000 0.976 60 T HN 0.438 nan 8.240 nan 0.000 0.441 61 V N 0.077 119.700 119.914 -0.485 0.000 2.735 61 V HA 1.052 5.174 4.120 0.002 0.000 0.310 61 V C 0.238 176.134 176.094 -0.330 0.000 1.061 61 V CA -0.097 61.884 62.300 -0.533 0.000 0.913 61 V CB 0.782 31.898 31.823 -1.180 0.000 1.005 61 V HN 1.390 nan 8.190 nan 0.000 0.428 62 G N 1.499 110.189 108.800 -0.182 0.000 2.757 62 G HA2 0.508 4.469 3.960 0.002 0.000 0.638 62 G HA3 0.508 4.469 3.960 0.002 0.000 0.638 62 G C 0.572 175.421 174.900 -0.084 0.000 1.344 62 G CA 0.017 45.071 45.100 -0.076 0.000 0.855 62 G HN 3.203 nan 8.290 nan 0.000 0.537 63 G N -1.954 106.812 108.800 -0.057 0.000 2.746 63 G HA2 0.523 4.485 3.960 0.002 0.000 0.685 63 G HA3 0.523 4.485 3.960 0.002 0.000 0.685 63 G C 1.478 176.336 174.900 -0.069 0.000 1.350 63 G CA 1.055 46.111 45.100 -0.072 0.000 0.837 63 G HN 3.227 nan 8.290 nan 0.000 0.564 64 G N -1.785 106.943 108.800 -0.120 0.000 2.176 64 G HA2 0.335 4.296 3.960 0.002 0.000 0.232 64 G HA3 0.335 4.296 3.960 0.002 0.000 0.232 64 G C 1.539 176.204 174.900 -0.392 0.000 0.986 64 G CA 1.097 46.117 45.100 -0.134 0.000 0.643 64 G HN 2.441 nan 8.290 nan 0.000 0.522 65 G N -0.009 108.342 108.800 -0.749 0.000 2.702 65 G HA2 0.712 4.673 3.960 0.002 0.000 0.254 65 G HA3 0.712 4.673 3.960 0.002 0.000 0.254 65 G C -0.230 174.280 174.900 -0.650 0.000 1.380 65 G CA 0.090 44.265 45.100 -1.541 0.000 1.042 65 G HN 0.110 nan 8.290 nan 0.000 0.557 66 P HA 0.003 nan 4.420 nan 0.000 0.222 66 P C -0.065 177.186 177.300 -0.081 0.000 1.147 66 P CA 0.664 63.656 63.100 -0.180 0.000 0.790 66 P CB 0.176 31.826 31.700 -0.083 0.000 0.780 67 D N 0.651 121.032 120.400 -0.032 0.000 2.308 67 D HA 0.185 4.826 4.640 0.002 0.000 0.251 67 D C 0.091 176.411 176.300 0.033 0.000 1.127 67 D CA -0.082 53.965 54.000 0.079 0.000 0.876 67 D CB 0.776 41.750 40.800 0.289 0.000 1.176 67 D HN 0.008 nan 8.370 nan 0.000 0.446 68 S N 3.198 118.919 115.700 0.035 0.000 2.616 68 S HA 0.441 4.912 4.470 0.002 0.000 0.277 68 S C 0.314 174.937 174.600 0.038 0.000 1.234 68 S CA -0.927 57.282 58.200 0.015 0.000 1.028 68 S CB 0.622 63.824 63.200 0.004 0.000 0.988 68 S HN 0.408 nan 8.310 nan 0.000 0.522 69 I N 3.093 123.672 120.570 0.015 0.000 2.452 69 I HA 0.124 4.296 4.170 0.002 0.000 0.287 69 I C 1.307 177.443 176.117 0.031 0.000 1.079 69 I CA -0.136 61.176 61.300 0.020 0.000 1.387 69 I CB 0.963 38.953 38.000 -0.017 0.000 1.404 69 I HN 0.991 nan 8.210 nan 0.000 0.522 70 T N 0.994 115.584 114.554 0.061 0.000 3.044 70 T HA 0.423 4.775 4.350 0.002 0.000 0.260 70 T C 0.461 175.206 174.700 0.076 0.000 1.019 70 T CA -0.158 61.977 62.100 0.058 0.000 0.921 70 T CB 0.618 69.522 68.868 0.060 0.000 1.053 70 T HN 0.768 nan 8.240 nan 0.000 0.533 71 G N 0.708 109.575 108.800 0.112 0.000 2.547 71 G HA2 0.521 4.482 3.960 0.002 0.000 0.291 71 G HA3 0.521 4.482 3.960 0.002 0.000 0.291 71 G C -1.202 173.780 174.900 0.137 0.000 1.471 71 G CA -0.209 44.987 45.100 0.159 0.000 0.798 71 G HN 0.618 nan 8.290 nan 0.000 0.504 72 T N -1.926 112.682 114.554 0.090 0.000 2.883 72 T HA 0.828 5.180 4.350 0.002 0.000 0.301 72 T C -0.980 173.711 174.700 -0.015 0.000 1.158 72 T CA -0.790 61.260 62.100 -0.085 0.000 1.007 72 T CB 2.892 71.684 68.868 -0.126 0.000 1.186 72 T HN 0.541 nan 8.240 nan 0.000 0.499 73 E N 0.829 120.929 120.200 -0.167 0.000 2.343 73 E HA 0.566 4.917 4.350 0.002 0.000 0.270 73 E C -1.063 175.389 176.600 -0.247 0.000 0.895 73 E CA -0.985 55.357 56.400 -0.097 0.000 0.767 73 E CB 2.674 32.397 29.700 0.038 0.000 1.248 73 E HN 0.587 nan 8.360 nan 0.000 0.440 74 M N 1.761 121.261 119.600 -0.165 0.000 2.393 74 M HA 0.412 4.893 4.480 0.002 0.000 0.316 74 M C -1.030 175.176 176.300 -0.157 0.000 1.087 74 M CA -1.029 54.156 55.300 -0.193 0.000 0.937 74 M CB 2.267 34.794 32.600 -0.121 0.000 1.668 74 M HN 0.164 nan 8.290 nan 0.000 0.438 75 V N 3.361 123.136 119.914 -0.232 0.000 2.370 75 V HA 0.406 4.528 4.120 0.002 0.000 0.283 75 V C -0.382 175.593 176.094 -0.199 0.000 1.023 75 V CA -0.813 61.359 62.300 -0.214 0.000 0.857 75 V CB 1.378 33.002 31.823 -0.331 0.000 0.985 75 V HN 0.768 nan 8.190 nan 0.000 0.443 76 N N 4.791 123.409 118.700 -0.137 0.000 2.417 76 N HA 0.567 5.308 4.740 0.002 0.000 0.274 76 N C -0.897 174.566 175.510 -0.079 0.000 0.987 76 N CA -0.330 52.669 53.050 -0.084 0.000 0.912 76 N CB 2.597 41.068 38.487 -0.027 0.000 1.177 76 N HN 0.522 nan 8.380 nan 0.000 0.490 77 I N 1.228 121.764 120.570 -0.058 0.000 2.336 77 I HA 0.314 4.485 4.170 0.002 0.000 0.292 77 I C 1.328 177.470 176.117 0.042 0.000 0.991 77 I CA -0.438 60.857 61.300 -0.009 0.000 1.227 77 I CB 1.435 39.439 38.000 0.008 0.000 1.366 77 I HN 0.377 nan 8.210 nan 0.000 0.466 78 G N 3.216 112.056 108.800 0.067 0.000 2.563 78 G HA2 0.236 4.197 3.960 0.002 0.000 0.283 78 G HA3 0.236 4.197 3.960 0.002 0.000 0.283 78 G C 0.791 175.737 174.900 0.075 0.000 1.309 78 G CA -0.255 44.884 45.100 0.066 0.000 1.022 78 G HN 0.580 nan 8.290 nan 0.000 0.501 79 T N 0.296 114.889 114.554 0.066 0.000 2.624 79 T HA -0.141 4.211 4.350 0.002 0.000 0.268 79 T C 1.317 176.072 174.700 0.091 0.000 1.041 79 T CA 1.818 63.959 62.100 0.067 0.000 1.159 79 T CB -0.154 68.745 68.868 0.052 0.000 0.863 79 T HN 0.472 nan 8.240 nan 0.000 0.434 80 D N 0.910 121.369 120.400 0.099 0.000 2.342 80 D HA 0.139 4.781 4.640 0.002 0.000 0.221 80 D C 0.481 176.891 176.300 0.183 0.000 1.101 80 D CA 0.091 54.171 54.000 0.133 0.000 0.837 80 D CB 0.274 41.135 40.800 0.100 0.000 0.938 80 D HN 0.529 nan 8.370 nan 0.000 0.508 81 E N 0.805 121.099 120.200 0.157 0.000 2.204 81 E HA 0.343 4.694 4.350 0.002 0.000 0.276 81 E C -1.245 175.475 176.600 0.201 0.000 0.974 81 E CA -0.719 55.745 56.400 0.105 0.000 0.815 81 E CB 1.064 30.817 29.700 0.087 0.000 1.119 81 E HN -0.017 nan 8.360 nan 0.000 0.393 82 Y N 0.790 121.146 120.300 0.094 0.000 2.552 82 Y HA 0.398 4.949 4.550 0.002 0.000 0.337 82 Y C -1.303 174.671 175.900 0.123 0.000 1.094 82 Y CA -1.353 56.803 58.100 0.093 0.000 1.028 82 Y CB 0.465 38.965 38.460 0.067 0.000 1.321 82 Y HN 0.319 nan 8.280 nan 0.000 0.456 83 L N 2.609 123.987 121.223 0.258 0.000 2.499 83 L HA 0.198 4.539 4.340 0.002 0.000 0.273 83 L C 0.971 177.992 176.870 0.251 0.000 1.195 83 L CA 1.010 55.998 54.840 0.247 0.000 0.882 83 L CB 0.903 43.142 42.059 0.300 0.000 1.133 83 L HN 1.091 nan 8.230 nan 0.000 0.483 84 T N -1.824 112.843 114.554 0.188 0.000 2.964 84 T HA 0.370 4.722 4.350 0.002 0.000 0.250 84 T C 0.495 175.295 174.700 0.166 0.000 0.982 84 T CA 0.260 62.464 62.100 0.173 0.000 0.959 84 T CB 0.759 69.686 68.868 0.098 0.000 1.141 84 T HN 0.685 nan 8.240 nan 0.000 0.494 85 G N 1.329 110.240 108.800 0.186 0.000 2.677 85 G HA2 0.656 4.617 3.960 0.002 0.000 0.291 85 G HA3 0.656 4.617 3.960 0.002 0.000 0.291 85 G C -1.686 173.344 174.900 0.216 0.000 1.435 85 G CA -1.005 44.199 45.100 0.174 0.000 0.826 85 G HN 0.727 nan 8.290 nan 0.000 0.491 86 I N -1.500 119.181 120.570 0.185 0.000 2.934 86 I HA 0.947 5.118 4.170 0.002 0.000 0.306 86 I C -0.213 175.834 176.117 -0.118 0.000 1.110 86 I CA -1.066 60.300 61.300 0.109 0.000 1.019 86 I CB 2.546 40.739 38.000 0.321 0.000 1.227 86 I HN 0.768 nan 8.210 nan 0.000 0.434 87 S N 1.863 117.364 115.700 -0.331 0.000 2.625 87 S HA 1.028 5.499 4.470 0.002 0.000 0.271 87 S C -0.497 173.497 174.600 -1.011 0.000 1.161 87 S CA -0.154 57.585 58.200 -0.768 0.000 0.820 87 S CB 1.604 64.507 63.200 -0.494 0.000 1.137 87 S HN 1.675 nan 8.310 nan 0.000 0.470 88 G N 0.051 107.975 108.800 -1.461 0.000 2.335 88 G HA2 0.617 4.578 3.960 0.002 0.000 0.291 88 G HA3 0.617 4.578 3.960 0.002 0.000 0.291 88 G C -0.999 173.579 174.900 -0.537 0.000 1.261 88 G CA 0.086 44.691 45.100 -0.826 0.000 0.871 88 G HN 1.802 nan 8.290 nan 0.000 0.491 89 T N -2.224 112.257 114.554 -0.122 0.000 2.900 89 T HA 0.769 5.120 4.350 0.002 0.000 0.303 89 T C -1.430 173.249 174.700 -0.035 0.000 1.142 89 T CA -0.667 61.468 62.100 0.058 0.000 1.007 89 T CB 2.083 70.948 68.868 -0.005 0.000 1.156 89 T HN 0.534 nan 8.240 nan 0.000 0.490 90 F N 0.215 120.297 119.950 0.220 0.000 2.522 90 F HA 0.877 5.405 4.527 0.002 0.000 0.324 90 F C 0.971 176.839 175.800 0.115 0.000 1.077 90 F CA 0.047 58.148 58.000 0.167 0.000 0.944 90 F CB 2.575 41.673 39.000 0.163 0.000 1.175 90 F HN 1.226 nan 8.300 nan 0.000 0.468 91 G N 1.604 110.559 108.800 0.258 0.000 2.441 91 G HA2 0.388 4.350 3.960 0.002 0.000 0.294 91 G HA3 0.388 4.350 3.960 0.002 0.000 0.294 91 G C -1.952 173.043 174.900 0.159 0.000 1.393 91 G CA -0.977 44.227 45.100 0.175 0.000 0.796 91 G HN 0.314 nan 8.290 nan 0.000 0.494 92 I N 0.612 121.256 120.570 0.125 0.000 2.556 92 I HA 0.354 4.525 4.170 0.002 0.000 0.284 92 I C -0.596 175.604 176.117 0.139 0.000 1.114 92 I CA -0.216 61.151 61.300 0.112 0.000 1.418 92 I CB 0.605 38.650 38.000 0.075 0.000 1.394 92 I HN 0.500 nan 8.210 nan 0.000 0.552 93 Y N 6.346 126.608 120.300 -0.064 0.000 2.362 93 Y HA 0.374 4.926 4.550 0.003 0.000 0.326 93 Y C 0.134 175.926 175.900 -0.180 0.000 1.083 93 Y CA -1.076 56.932 58.100 -0.153 0.000 1.073 93 Y CB 1.134 39.433 38.460 -0.269 0.000 1.211 93 Y HN 0.474 nan 8.280 nan 0.000 0.433 94 L N 7.175 128.024 121.223 -0.622 0.000 3.833 94 L HA -0.373 3.968 4.340 0.002 0.000 0.447 94 L C -0.219 176.591 176.870 -0.100 0.000 1.213 94 L CA 1.289 55.887 54.840 -0.404 0.000 0.801 94 L CB -0.988 40.754 42.059 -0.528 0.000 1.676 94 L HN 0.885 nan 8.230 nan 0.000 0.883 95 D N -1.745 118.626 120.400 -0.049 0.000 3.070 95 D HA -0.156 4.486 4.640 0.002 0.000 0.210 95 D C 0.284 176.631 176.300 0.078 0.000 1.103 95 D CA 1.287 55.303 54.000 0.027 0.000 0.980 95 D CB -0.683 40.140 40.800 0.037 0.000 1.100 95 D HN 0.709 nan 8.370 nan 0.000 0.423 96 N N 0.658 119.419 118.700 0.102 0.000 2.238 96 N HA 0.163 4.904 4.740 0.002 0.000 0.302 96 N C -0.667 174.940 175.510 0.162 0.000 1.072 96 N CA -0.540 52.607 53.050 0.163 0.000 0.792 96 N CB 1.501 40.165 38.487 0.296 0.000 1.425 96 N HN -0.076 nan 8.380 nan 0.000 0.478 97 N N 2.144 120.947 118.700 0.171 0.000 2.439 97 N HA 0.233 4.974 4.740 0.002 0.000 0.243 97 N C -0.704 174.989 175.510 0.305 0.000 1.088 97 N CA -0.087 53.084 53.050 0.202 0.000 0.940 97 N CB 0.253 38.832 38.487 0.153 0.000 1.180 97 N HN 0.387 nan 8.380 nan 0.000 0.505 98 V N 0.984 121.111 119.914 0.355 0.000 3.165 98 V HA 0.553 4.675 4.120 0.002 0.000 0.309 98 V C -0.208 176.036 176.094 0.249 0.000 1.267 98 V CA -1.314 61.241 62.300 0.425 0.000 1.067 98 V CB 1.318 33.338 31.823 0.329 0.000 1.082 98 V HN 0.283 nan 8.190 nan 0.000 0.451 99 L N 2.200 123.421 121.223 -0.004 0.000 2.462 99 L HA 0.442 4.784 4.340 0.002 0.000 0.272 99 L C 1.241 177.982 176.870 -0.215 0.000 1.166 99 L CA 0.673 55.220 54.840 -0.489 0.000 0.880 99 L CB 0.327 42.204 42.059 -0.302 0.000 1.142 99 L HN 0.730 nan 8.230 nan 0.000 0.473 100 R N 2.056 122.423 120.500 -0.222 0.000 2.221 100 R HA 0.288 4.630 4.340 0.002 0.000 0.195 100 R C 0.006 176.249 176.300 -0.096 0.000 0.956 100 R CA 0.752 56.774 56.100 -0.130 0.000 1.064 100 R CB -0.086 30.170 30.300 -0.074 0.000 1.049 100 R HN 0.764 nan 8.270 nan 0.000 0.534 101 S N -0.429 115.209 115.700 -0.104 0.000 2.556 101 S HA 0.702 5.173 4.470 0.002 0.000 0.271 101 S C -0.721 173.824 174.600 -0.092 0.000 1.135 101 S CA -0.815 57.345 58.200 -0.067 0.000 0.858 101 S CB 2.294 65.442 63.200 -0.086 0.000 1.114 101 S HN 0.121 nan 8.310 nan 0.000 0.468 102 I N 0.791 121.325 120.570 -0.061 0.000 2.841 102 I HA 0.616 4.788 4.170 0.002 0.000 0.298 102 I C -1.608 174.416 176.117 -0.155 0.000 1.304 102 I CA -0.083 61.123 61.300 -0.156 0.000 1.019 102 I CB 2.336 40.240 38.000 -0.160 0.000 1.282 102 I HN 0.848 nan 8.210 nan 0.000 0.432 103 T N 6.327 120.707 114.554 -0.290 0.000 2.841 103 T HA 0.565 4.917 4.350 0.002 0.000 0.283 103 T C -1.141 173.410 174.700 -0.249 0.000 1.000 103 T CA -0.149 61.844 62.100 -0.178 0.000 0.977 103 T CB 0.885 69.659 68.868 -0.157 0.000 0.979 103 T HN 0.219 nan 8.240 nan 0.000 0.446 104 F N 2.053 122.159 119.950 0.260 0.000 2.375 104 F HA 0.397 4.925 4.527 0.002 0.000 0.361 104 F C 0.980 176.942 175.800 0.270 0.000 1.117 104 F CA -0.731 57.442 58.000 0.289 0.000 1.037 104 F CB 1.266 40.449 39.000 0.306 0.000 1.192 104 F HN 0.353 nan 8.300 nan 0.000 0.452 105 T N 1.989 116.737 114.554 0.323 0.000 2.837 105 T HA 0.527 4.879 4.350 0.002 0.000 0.285 105 T C 0.318 175.147 174.700 0.216 0.000 0.984 105 T CA -0.566 61.662 62.100 0.214 0.000 1.049 105 T CB 1.157 70.085 68.868 0.101 0.000 0.947 105 T HN 0.664 nan 8.240 nan 0.000 0.472 106 T N -0.379 114.270 114.554 0.160 0.000 2.905 106 T HA 0.342 4.693 4.350 0.002 0.000 0.283 106 T C 1.479 176.117 174.700 -0.103 0.000 1.031 106 T CA -0.955 61.165 62.100 0.034 0.000 1.002 106 T CB 0.939 69.860 68.868 0.089 0.000 1.200 106 T HN 0.440 nan 8.240 nan 0.000 0.560 107 N N 0.231 118.729 118.700 -0.337 0.000 2.205 107 N HA -0.131 4.610 4.740 0.002 0.000 0.186 107 N C 1.564 176.991 175.510 -0.139 0.000 1.015 107 N CA 1.169 54.038 53.050 -0.302 0.000 0.862 107 N CB -0.713 37.444 38.487 -0.551 0.000 0.986 107 N HN 0.510 nan 8.380 nan 0.000 0.429 108 L N 0.053 121.218 121.223 -0.098 0.000 2.102 108 L HA 0.139 4.480 4.340 0.002 0.000 0.202 108 L C 0.699 177.537 176.870 -0.054 0.000 1.076 108 L CA 1.273 56.086 54.840 -0.046 0.000 0.761 108 L CB -0.216 41.840 42.059 -0.005 0.000 0.921 108 L HN 0.480 nan 8.230 nan 0.000 0.444 109 K N -1.950 118.413 120.400 -0.062 0.000 2.672 109 K HA 0.613 4.935 4.320 0.002 0.000 0.295 109 K C -1.455 175.082 176.600 -0.105 0.000 1.042 109 K CA -0.411 55.805 56.287 -0.117 0.000 0.869 109 K CB 0.679 33.053 32.500 -0.210 0.000 1.541 109 K HN -0.110 nan 8.250 nan 0.000 0.396 110 A N 1.366 124.117 122.820 -0.116 0.000 2.328 110 A HA 0.424 4.746 4.320 0.002 0.000 0.284 110 A C -1.205 176.297 177.584 -0.136 0.000 1.160 110 A CA -0.378 51.626 52.037 -0.055 0.000 0.818 110 A CB -0.388 18.577 19.000 -0.059 0.000 1.087 110 A HN 0.625 nan 8.150 nan 0.000 0.504 111 H N 0.910 120.049 119.070 0.115 0.000 2.597 111 H HA 0.586 5.144 4.556 0.002 0.000 0.303 111 H C 0.824 176.182 175.328 0.049 0.000 1.057 111 H CA 1.159 57.311 56.048 0.173 0.000 1.261 111 H CB 1.202 31.176 29.762 0.353 0.000 1.397 111 H HN 1.288 nan 8.280 nan 0.000 0.461 112 G N 3.115 111.730 108.800 -0.307 0.000 2.293 112 G HA2 -0.061 3.900 3.960 0.002 0.000 0.282 112 G HA3 -0.061 3.900 3.960 0.002 0.000 0.282 112 G C -2.618 172.012 174.900 -0.450 0.000 1.299 112 G CA -1.147 43.423 45.100 -0.883 0.000 1.018 112 G HN 0.552 nan 8.290 nan 0.000 0.478 113 P HA 0.528 nan 4.420 nan 0.000 0.278 113 P C -1.509 175.534 177.300 -0.429 0.000 1.238 113 P CA -0.084 62.804 63.100 -0.354 0.000 0.794 113 P CB 0.551 32.132 31.700 -0.198 0.000 0.955 114 Y N 0.705 121.033 120.300 0.047 0.000 2.331 114 Y HA 0.545 5.097 4.550 0.002 0.000 0.338 114 Y C 1.360 177.328 175.900 0.113 0.000 0.976 114 Y CA 0.481 58.665 58.100 0.141 0.000 1.137 114 Y CB 1.623 40.196 38.460 0.187 0.000 1.172 114 Y HN 0.904 nan 8.280 nan 0.000 0.478 115 G N 2.294 111.223 108.800 0.214 0.000 2.378 115 G HA2 -0.099 3.862 3.960 0.002 0.000 0.198 115 G HA3 -0.099 3.862 3.960 0.002 0.000 0.198 115 G C -1.536 173.335 174.900 -0.048 0.000 1.223 115 G CA -1.112 44.037 45.100 0.082 0.000 1.088 115 G HN 0.373 nan 8.290 nan 0.000 0.530 116 Q N 0.645 120.406 119.800 -0.065 0.000 2.314 116 Q HA 0.381 4.722 4.340 0.002 0.000 0.259 116 Q C -0.293 175.669 176.000 -0.063 0.000 0.951 116 Q CA -0.622 55.137 55.803 -0.075 0.000 0.909 116 Q CB 1.676 30.367 28.738 -0.079 0.000 1.236 116 Q HN 0.452 nan 8.270 nan 0.000 0.444 117 K N 2.516 122.878 120.400 -0.062 0.000 2.278 117 K HA 0.198 4.520 4.320 0.002 0.000 0.237 117 K C 0.044 176.619 176.600 -0.043 0.000 1.229 117 K CA -0.020 56.230 56.287 -0.062 0.000 1.155 117 K CB -0.509 31.951 32.500 -0.068 0.000 1.590 117 K HN 0.466 nan 8.250 nan 0.000 0.290 118 V N -3.175 116.721 119.914 -0.031 0.000 3.049 118 V HA 0.927 5.049 4.120 0.002 0.000 0.309 118 V C 0.179 176.280 176.094 0.012 0.000 1.148 118 V CA -0.153 62.142 62.300 -0.008 0.000 0.990 118 V CB 1.747 33.570 31.823 0.000 0.000 1.039 118 V HN 0.691 nan 8.190 nan 0.000 0.430 119 G N 1.952 110.772 108.800 0.033 0.000 2.428 119 G HA2 0.095 4.057 3.960 0.002 0.000 0.202 119 G HA3 0.095 4.057 3.960 0.002 0.000 0.202 119 G C -0.287 174.664 174.900 0.085 0.000 1.247 119 G CA -0.234 44.909 45.100 0.071 0.000 1.020 119 G HN 1.489 nan 8.290 nan 0.000 0.529 120 T N 4.343 118.985 114.554 0.146 0.000 2.744 120 T HA 0.636 4.988 4.350 0.002 0.000 0.291 120 T C -2.090 172.735 174.700 0.208 0.000 0.957 120 T CA -0.382 61.814 62.100 0.160 0.000 1.002 120 T CB 1.860 70.839 68.868 0.185 0.000 0.919 120 T HN 0.592 nan 8.240 nan 0.000 0.468 121 P HA 0.466 nan 4.420 nan 0.000 0.277 121 P C -1.049 176.344 177.300 0.154 0.000 1.240 121 P CA -0.577 62.561 63.100 0.063 0.000 0.798 121 P CB 0.670 32.346 31.700 -0.039 0.000 0.979 122 F N -1.679 118.237 119.950 -0.056 0.000 2.613 122 F HA 0.814 5.343 4.527 0.002 0.000 0.314 122 F C -0.988 174.578 175.800 -0.391 0.000 1.075 122 F CA -1.166 56.684 58.000 -0.249 0.000 0.945 122 F CB 1.623 40.462 39.000 -0.269 0.000 1.310 122 F HN 0.324 nan 8.300 nan 0.000 0.467 123 S N 0.971 116.368 115.700 -0.504 0.000 2.533 123 S HA 0.586 5.057 4.470 0.002 0.000 0.271 123 S C -0.981 173.291 174.600 -0.546 0.000 1.143 123 S CA -0.391 57.500 58.200 -0.515 0.000 0.891 123 S CB 1.234 64.247 63.200 -0.312 0.000 1.105 123 S HN 1.279 nan 8.310 nan 0.000 0.468 124 S N 3.140 118.580 115.700 -0.433 0.000 2.593 124 S HA 0.676 5.148 4.470 0.002 0.000 0.269 124 S C 0.529 175.140 174.600 0.018 0.000 1.334 124 S CA -0.283 57.859 58.200 -0.095 0.000 1.015 124 S CB 0.757 64.049 63.200 0.152 0.000 0.912 124 S HN 1.296 nan 8.310 nan 0.000 0.541 125 A N 1.246 124.141 122.820 0.125 0.000 2.488 125 A HA 0.479 4.801 4.320 0.002 0.000 0.249 125 A C 0.932 178.563 177.584 0.078 0.000 1.083 125 A CA -0.008 52.083 52.037 0.091 0.000 0.768 125 A CB -1.174 17.894 19.000 0.113 0.000 1.017 125 A HN 1.320 nan 8.150 nan 0.000 0.496 126 N N 1.403 120.133 118.700 0.050 0.000 3.303 126 N HA 0.466 5.208 4.740 0.002 0.000 0.304 126 N C -0.035 175.508 175.510 0.055 0.000 1.302 126 N CA 0.270 53.349 53.050 0.049 0.000 1.213 126 N CB -0.197 38.305 38.487 0.026 0.000 1.481 126 N HN 1.395 nan 8.380 nan 0.000 0.546 127 V N 0.363 120.318 119.914 0.068 0.000 2.530 127 V HA 0.720 4.842 4.120 0.002 0.000 0.282 127 V C 1.156 177.289 176.094 0.065 0.000 1.048 127 V CA -0.624 61.713 62.300 0.062 0.000 0.997 127 V CB 0.360 32.222 31.823 0.065 0.000 0.987 127 V HN 0.874 nan 8.190 nan 0.000 0.477 128 V N 4.585 124.532 119.914 0.055 0.000 2.584 128 V HA 0.451 4.572 4.120 0.002 0.000 0.303 128 V C 1.647 177.780 176.094 0.065 0.000 1.035 128 V CA 1.103 63.438 62.300 0.057 0.000 1.172 128 V CB -0.113 31.736 31.823 0.044 0.000 0.896 128 V HN 2.686 nan 8.190 nan 0.000 0.486 129 G N 3.245 112.096 108.800 0.086 0.000 2.179 129 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 129 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 129 G C 0.394 175.350 174.900 0.093 0.000 0.977 129 G CA 0.449 45.601 45.100 0.087 0.000 0.641 129 G HN 1.519 nan 8.290 nan 0.000 0.533 130 N N 0.737 119.504 118.700 0.111 0.000 2.518 130 N HA 0.453 5.195 4.740 0.002 0.000 0.266 130 N C -0.214 175.401 175.510 0.175 0.000 1.196 130 N CA 0.332 53.450 53.050 0.113 0.000 0.947 130 N CB 0.560 39.113 38.487 0.109 0.000 1.098 130 N HN 0.475 nan 8.380 nan 0.000 0.450 131 E N 3.318 123.592 120.200 0.125 0.000 2.224 131 E HA 0.299 4.651 4.350 0.002 0.000 0.265 131 E C -0.866 175.793 176.600 0.099 0.000 0.878 131 E CA -0.642 55.856 56.400 0.163 0.000 0.759 131 E CB 0.920 30.626 29.700 0.009 0.000 1.164 131 E HN 0.542 nan 8.360 nan 0.000 0.414 132 I N 5.016 125.655 120.570 0.114 0.000 2.471 132 I HA 0.024 4.196 4.170 0.002 0.000 0.286 132 I C 1.071 177.164 176.117 -0.041 0.000 1.079 132 I CA -0.078 61.219 61.300 -0.005 0.000 1.398 132 I CB 1.024 38.994 38.000 -0.050 0.000 1.403 132 I HN 0.506 nan 8.210 nan 0.000 0.530 133 V N 2.485 122.350 119.914 -0.082 0.000 3.477 133 V HA 0.651 4.772 4.120 0.002 0.000 0.297 133 V C 0.534 176.553 176.094 -0.124 0.000 1.433 133 V CA 0.209 62.461 62.300 -0.079 0.000 1.052 133 V CB -0.176 31.608 31.823 -0.065 0.000 0.895 133 V HN 0.859 nan 8.190 nan 0.000 0.438 134 G N -0.442 108.242 108.800 -0.194 0.000 2.451 134 G HA2 0.594 4.555 3.960 0.002 0.000 0.292 134 G HA3 0.594 4.555 3.960 0.002 0.000 0.292 134 G C -1.968 172.740 174.900 -0.320 0.000 1.427 134 G CA -0.638 44.395 45.100 -0.112 0.000 0.792 134 G HN 0.058 nan 8.290 nan 0.000 0.498 135 F N -0.370 119.690 119.950 0.183 0.000 2.603 135 F HA 0.860 5.389 4.527 0.003 0.000 0.317 135 F C 0.282 176.081 175.800 -0.001 0.000 1.066 135 F CA -0.821 57.205 58.000 0.043 0.000 0.941 135 F CB 2.475 41.422 39.000 -0.090 0.000 1.291 135 F HN 0.615 nan 8.300 nan 0.000 0.472 136 L N -0.301 120.741 121.223 -0.300 0.000 2.600 136 L HA 1.135 5.476 4.340 0.002 0.000 0.257 136 L C -0.600 175.420 176.870 -1.417 0.000 1.048 136 L CA -0.659 53.627 54.840 -0.924 0.000 0.869 136 L CB 2.168 43.912 42.059 -0.524 0.000 1.482 136 L HN 0.842 nan 8.230 nan 0.000 0.408 137 G N 0.379 108.113 108.800 -1.777 0.000 2.360 137 G HA2 0.424 4.385 3.960 0.002 0.000 0.276 137 G HA3 0.424 4.385 3.960 0.002 0.000 0.276 137 G C -1.972 172.392 174.900 -0.893 0.000 1.256 137 G CA -1.005 43.417 45.100 -1.130 0.000 0.890 137 G HN 0.737 nan 8.290 nan 0.000 0.486 138 R N -0.652 119.761 120.500 -0.145 0.000 2.795 138 R HA 0.807 5.149 4.340 0.002 0.000 0.275 138 R C -0.819 175.797 176.300 0.526 0.000 0.981 138 R CA -0.380 55.838 56.100 0.197 0.000 0.917 138 R CB 2.245 32.630 30.300 0.141 0.000 1.202 138 R HN 1.088 nan 8.270 nan 0.000 0.469 139 S N -0.648 115.321 115.700 0.448 0.000 2.565 139 S HA 0.807 5.278 4.470 0.002 0.000 0.269 139 S C -0.491 174.201 174.600 0.153 0.000 1.153 139 S CA -0.312 58.070 58.200 0.304 0.000 0.835 139 S CB 2.280 65.592 63.200 0.186 0.000 1.122 139 S HN 0.773 nan 8.310 nan 0.000 0.462 140 G N 0.015 108.862 108.800 0.078 0.000 3.495 140 G HA2 0.388 4.349 3.960 0.002 0.000 0.178 140 G HA3 0.388 4.349 3.960 0.002 0.000 0.178 140 G C -0.287 174.593 174.900 -0.033 0.000 1.262 140 G CA -0.273 44.803 45.100 -0.039 0.000 1.096 140 G HN 0.569 nan 8.290 nan 0.000 0.727 141 Y N 0.335 120.472 120.300 -0.272 0.000 2.352 141 Y HA 0.238 4.789 4.550 0.002 0.000 0.292 141 Y C 0.816 176.243 175.900 -0.788 0.000 1.136 141 Y CA -0.113 57.626 58.100 -0.602 0.000 1.227 141 Y CB -0.526 37.396 38.460 -0.896 0.000 0.991 141 Y HN 0.223 nan 8.280 nan 0.000 0.545 142 Y N -3.101 117.343 120.300 0.241 0.000 2.857 142 Y HA 0.564 5.116 4.550 0.002 0.000 0.318 142 Y C -0.435 175.565 175.900 0.167 0.000 1.313 142 Y CA -2.423 55.789 58.100 0.187 0.000 1.117 142 Y CB 0.358 38.961 38.460 0.237 0.000 1.344 142 Y HN -0.543 nan 8.280 nan 0.000 0.525 143 V N 1.411 121.537 119.914 0.353 0.000 2.348 143 V HA 0.170 4.292 4.120 0.002 0.000 0.270 143 V C -0.734 175.632 176.094 0.452 0.000 1.037 143 V CA -0.378 62.128 62.300 0.344 0.000 0.872 143 V CB 0.684 32.676 31.823 0.281 0.000 1.002 143 V HN 0.761 nan 8.190 nan 0.000 0.464 144 D N 3.154 123.811 120.400 0.430 0.000 2.271 144 D HA 0.393 5.034 4.640 0.002 0.000 0.206 144 D C 0.683 177.169 176.300 0.309 0.000 0.967 144 D CA 1.077 55.301 54.000 0.374 0.000 0.867 144 D CB 0.435 41.374 40.800 0.232 0.000 0.960 144 D HN 0.705 nan 8.370 nan 0.000 0.509 145 A N 0.083 123.107 122.820 0.340 0.000 2.605 145 A HA 0.673 4.994 4.320 0.002 0.000 0.294 145 A C -1.817 175.934 177.584 0.277 0.000 1.062 145 A CA -0.588 51.539 52.037 0.151 0.000 0.682 145 A CB 1.150 20.106 19.000 -0.074 0.000 1.278 145 A HN 0.089 nan 8.150 nan 0.000 0.410 146 I N 0.740 121.445 120.570 0.225 0.000 2.692 146 I HA 0.735 4.907 4.170 0.002 0.000 0.293 146 I C 0.005 176.202 176.117 0.135 0.000 1.200 146 I CA -0.071 61.380 61.300 0.250 0.000 1.036 146 I CB 2.184 40.491 38.000 0.512 0.000 1.258 146 I HN 1.105 nan 8.210 nan 0.000 0.421 147 G N 3.123 111.929 108.800 0.010 0.000 2.921 147 G HA2 0.743 4.704 3.960 0.002 0.000 0.291 147 G HA3 0.743 4.704 3.960 0.002 0.000 0.291 147 G C -1.253 173.651 174.900 0.007 0.000 1.370 147 G CA -0.328 44.707 45.100 -0.109 0.000 0.847 147 G HN 0.603 nan 8.290 nan 0.000 0.532 148 T N -2.520 111.953 114.554 -0.135 0.000 2.907 148 T HA 0.668 5.019 4.350 0.002 0.000 0.292 148 T C -1.412 173.065 174.700 -0.371 0.000 1.043 148 T CA -0.640 61.339 62.100 -0.202 0.000 1.003 148 T CB 1.781 70.641 68.868 -0.012 0.000 1.084 148 T HN 0.346 nan 8.240 nan 0.000 0.483 149 Y N 1.157 121.350 120.300 -0.179 0.000 2.334 149 Y HA 0.576 5.127 4.550 0.002 0.000 0.328 149 Y C 0.910 176.739 175.900 -0.118 0.000 1.130 149 Y CA -0.737 57.283 58.100 -0.132 0.000 1.163 149 Y CB 1.367 39.745 38.460 -0.135 0.000 1.207 149 Y HN 0.628 nan 8.280 nan 0.000 0.471 150 N N 2.619 121.372 118.700 0.088 0.000 2.284 150 N HA 0.590 5.331 4.740 0.002 0.000 0.289 150 N C -1.360 174.171 175.510 0.035 0.000 1.179 150 N CA -1.039 52.039 53.050 0.046 0.000 0.774 150 N CB 3.268 41.783 38.487 0.048 0.000 1.548 150 N HN 0.701 nan 8.380 nan 0.000 0.473 151 R N -2.219 118.292 120.500 0.020 0.000 2.707 151 R HA 0.564 4.906 4.340 0.002 0.000 0.272 151 R C -0.863 175.439 176.300 0.004 0.000 1.011 151 R CA -0.751 55.352 56.100 0.004 0.000 0.893 151 R CB 0.099 30.388 30.300 -0.020 0.000 1.233 151 R HN 0.562 nan 8.270 nan 0.000 0.464 152 H N 1.885 120.955 119.070 0.001 0.000 2.640 152 H HA 0.524 5.082 4.556 0.002 0.000 0.297 152 H C -0.255 175.064 175.328 -0.015 0.000 1.073 152 H CA -0.142 55.909 56.048 0.006 0.000 1.305 152 H CB 0.423 30.192 29.762 0.012 0.000 1.404 152 H HN 0.799 nan 8.280 nan 0.000 0.459 153 K N 0.000 120.385 120.400 -0.026 0.000 2.780 153 K HA 0.000 4.322 4.320 0.002 0.000 0.191 153 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 153 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543