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 1o8p_1_A DATA FIRST_RESID 18 DATA SEQUENCE PVGGTRSAFS NIQAEDYDSS YGPNLQIFSL PGGGSAIGYI ENGYSTTYKN DATA SEQUENCE IDFGDGATSV TARVATQNAT TIQVRLGSPS GTLLGTIYVG STGSFDTYRD DATA SEQUENCE VSATISNTAG VKDIVLVFSG PVNVDWFVFS 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.312 177.300 0.020 0.000 1.155 18 P CA 0.000 63.116 63.100 0.027 0.000 0.800 18 P CB 0.000 31.708 31.700 0.014 0.000 0.726 19 V N 0.775 120.705 119.914 0.026 0.000 2.814 19 V HA 0.293 4.413 4.120 0.000 0.000 0.307 19 V C 1.664 177.768 176.094 0.016 0.000 1.089 19 V CA 1.178 63.492 62.300 0.022 0.000 1.212 19 V CB 0.380 32.221 31.823 0.030 0.000 0.912 19 V HN 0.918 nan 8.190 nan 0.000 0.497 20 G N 3.317 112.124 108.800 0.013 0.000 2.138 20 G HA2 0.369 4.329 3.960 0.000 0.000 0.244 20 G HA3 0.369 4.329 3.960 0.000 0.000 0.244 20 G C 1.065 175.973 174.900 0.013 0.000 1.166 20 G CA 0.370 45.476 45.100 0.010 0.000 0.902 20 G HN 2.050 nan 8.290 nan 0.000 0.460 21 G N 1.085 109.891 108.800 0.011 0.000 2.132 21 G HA2 -0.138 3.822 3.960 0.000 0.000 0.234 21 G HA3 -0.138 3.822 3.960 0.000 0.000 0.234 21 G C 0.360 175.272 174.900 0.018 0.000 0.989 21 G CA 0.619 45.727 45.100 0.014 0.000 0.676 21 G HN 1.157 nan 8.290 nan 0.000 0.522 22 T N -0.433 114.130 114.554 0.015 0.000 2.896 22 T HA 0.694 5.044 4.350 0.000 0.000 0.297 22 T C -0.216 174.485 174.700 0.002 0.000 1.108 22 T CA -0.674 61.435 62.100 0.016 0.000 1.004 22 T CB 1.411 70.292 68.868 0.021 0.000 1.159 22 T HN 0.370 nan 8.240 nan 0.000 0.499 23 R N 1.064 121.558 120.500 -0.009 0.000 2.514 23 R HA 0.584 4.925 4.340 0.000 0.000 0.301 23 R C -0.214 176.037 176.300 -0.082 0.000 0.962 23 R CA -0.637 55.440 56.100 -0.039 0.000 0.882 23 R CB 1.767 32.045 30.300 -0.037 0.000 1.143 23 R HN 0.544 nan 8.270 nan 0.000 0.452 24 S N 1.095 116.742 115.700 -0.088 0.000 2.562 24 S HA 0.124 4.594 4.470 0.000 0.000 0.281 24 S C 1.235 175.661 174.600 -0.290 0.000 1.333 24 S CA -0.024 58.109 58.200 -0.113 0.000 1.052 24 S CB 1.130 64.321 63.200 -0.015 0.000 0.884 24 S HN 0.726 nan 8.310 nan 0.000 0.506 25 A N 4.108 126.581 122.820 -0.578 0.000 2.014 25 A HA 0.140 4.460 4.320 0.000 0.000 0.218 25 A C 1.135 178.290 177.584 -0.714 0.000 1.163 25 A CA 0.926 52.391 52.037 -0.954 0.000 0.652 25 A CB -0.476 17.325 19.000 -2.000 0.000 0.808 25 A HN 0.832 nan 8.150 nan 0.000 0.449 26 F N 0.236 120.102 119.950 -0.139 0.000 2.727 26 F HA 0.230 4.757 4.527 0.000 0.000 0.302 26 F C 0.681 176.403 175.800 -0.129 0.000 1.097 26 F CA -0.001 57.945 58.000 -0.089 0.000 1.330 26 F CB 0.079 39.042 39.000 -0.063 0.000 1.084 26 F HN -0.091 nan 8.300 nan 0.000 0.578 27 S N 0.036 115.697 115.700 -0.065 0.000 2.537 27 S HA 0.280 4.750 4.470 0.000 0.000 0.301 27 S C -0.272 174.162 174.600 -0.276 0.000 1.092 27 S CA -1.021 57.083 58.200 -0.160 0.000 1.048 27 S CB 0.846 63.965 63.200 -0.137 0.000 1.053 27 S HN 0.008 nan 8.310 nan 0.000 0.501 28 N N 1.823 120.283 118.700 -0.401 0.000 2.223 28 N HA -0.002 4.738 4.740 0.000 0.000 0.271 28 N C -0.663 174.627 175.510 -0.366 0.000 1.315 28 N CA 0.589 53.333 53.050 -0.510 0.000 0.835 28 N CB -0.279 37.681 38.487 -0.879 0.000 1.066 28 N HN 0.492 nan 8.380 nan 0.000 0.486 29 I N 2.501 122.803 120.570 -0.446 0.000 2.312 29 I HA 0.042 4.212 4.170 0.000 0.000 0.291 29 I C 0.508 176.509 176.117 -0.193 0.000 1.031 29 I CA -0.676 60.350 61.300 -0.456 0.000 1.293 29 I CB 0.665 38.085 38.000 -0.966 0.000 1.403 29 I HN 0.096 nan 8.210 nan 0.000 0.484 30 Q N 4.871 124.671 119.800 0.000 0.000 2.297 30 Q HA 0.168 4.508 4.340 0.000 0.000 0.267 30 Q C 0.982 177.158 176.000 0.292 0.000 1.006 30 Q CA -0.054 55.850 55.803 0.168 0.000 0.896 30 Q CB 1.431 30.240 28.738 0.118 0.000 1.186 30 Q HN 0.852 nan 8.270 nan 0.000 0.392 31 A N 3.832 126.885 122.820 0.388 0.000 2.015 31 A HA -0.173 4.147 4.320 0.000 0.000 0.219 31 A C 1.587 179.552 177.584 0.634 0.000 1.163 31 A CA 1.343 53.722 52.037 0.571 0.000 0.646 31 A CB -0.125 19.159 19.000 0.473 0.000 0.806 31 A HN 0.751 nan 8.150 nan 0.000 0.448 32 E N 0.515 120.941 120.200 0.377 0.000 2.409 32 E HA -0.146 4.204 4.350 0.000 0.000 0.198 32 E C -0.642 175.980 176.600 0.037 0.000 1.024 32 E CA 0.824 57.367 56.400 0.239 0.000 0.861 32 E CB -0.429 29.329 29.700 0.098 0.000 0.788 32 E HN 0.433 nan 8.360 nan 0.000 0.521 33 D N 1.614 122.135 120.400 0.202 0.000 3.060 33 D HA 0.081 4.721 4.640 0.000 0.000 0.245 33 D C -0.360 176.019 176.300 0.132 0.000 1.274 33 D CA -0.283 53.764 54.000 0.078 0.000 0.864 33 D CB -0.845 40.032 40.800 0.127 0.000 1.073 33 D HN 0.310 nan 8.370 nan 0.000 0.473 34 Y N -1.429 118.886 120.300 0.024 0.000 2.304 34 Y HA 0.348 4.899 4.550 0.000 0.000 0.327 34 Y C 0.982 176.773 175.900 -0.182 0.000 1.209 34 Y CA -0.723 57.150 58.100 -0.378 0.000 1.299 34 Y CB 1.022 39.171 38.460 -0.519 0.000 1.249 34 Y HN -0.222 nan 8.280 nan 0.000 0.519 35 D N 0.508 120.896 120.400 -0.021 0.000 2.346 35 D HA 0.020 4.660 4.640 0.000 0.000 0.206 35 D C 0.035 176.381 176.300 0.077 0.000 1.001 35 D CA 0.823 54.832 54.000 0.014 0.000 0.871 35 D CB 0.607 41.419 40.800 0.019 0.000 0.943 35 D HN 0.459 nan 8.370 nan 0.000 0.518 36 S N -0.336 115.441 115.700 0.128 0.000 2.547 36 S HA 0.463 4.934 4.470 0.000 0.000 0.270 36 S C -1.527 173.072 174.600 -0.003 0.000 1.150 36 S CA -0.514 57.738 58.200 0.085 0.000 0.850 36 S CB 1.776 64.993 63.200 0.029 0.000 1.118 36 S HN 0.096 nan 8.310 nan 0.000 0.461 37 S N 2.287 117.948 115.700 -0.066 0.000 2.547 37 S HA 0.652 5.122 4.470 0.000 0.000 0.270 37 S C -1.861 172.672 174.600 -0.112 0.000 1.150 37 S CA -0.725 57.347 58.200 -0.214 0.000 0.850 37 S CB 1.282 64.134 63.200 -0.579 0.000 1.118 37 S HN 1.129 nan 8.310 nan 0.000 0.461 38 Y N 0.997 121.169 120.300 -0.213 0.000 2.328 38 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 38 Y C 0.034 175.631 175.900 -0.504 0.000 0.960 38 Y CA 0.596 58.547 58.100 -0.247 0.000 1.134 38 Y CB 1.391 39.762 38.460 -0.147 0.000 1.166 38 Y HN 1.551 nan 8.280 nan 0.000 0.464 39 G N 7.412 115.264 108.800 -1.580 0.000 2.151 39 G HA2 -0.004 3.956 3.960 0.000 0.000 0.183 39 G HA3 -0.004 3.956 3.960 0.000 0.000 0.183 39 G C -2.593 171.618 174.900 -1.148 0.000 1.472 39 G CA -0.631 43.162 45.100 -2.179 0.000 1.060 39 G HN 0.385 nan 8.290 nan 0.000 0.641 40 P HA -0.150 nan 4.420 nan 0.000 0.216 40 P C 1.201 178.427 177.300 -0.125 0.000 1.150 40 P CA 1.160 64.077 63.100 -0.304 0.000 0.843 40 P CB 0.274 31.874 31.700 -0.166 0.000 0.787 41 N N -0.744 117.973 118.700 0.028 0.000 2.422 41 N HA 0.048 4.788 4.740 0.000 0.000 0.181 41 N C 0.832 176.473 175.510 0.218 0.000 1.080 41 N CA -0.095 53.061 53.050 0.177 0.000 0.893 41 N CB -0.583 38.045 38.487 0.234 0.000 0.973 41 N HN 0.191 nan 8.380 nan 0.000 0.456 42 L N 1.188 122.489 121.223 0.129 0.000 2.525 42 L HA -0.063 4.277 4.340 0.000 0.000 0.278 42 L C 0.085 176.918 176.870 -0.061 0.000 1.218 42 L CA 0.745 55.625 54.840 0.066 0.000 0.878 42 L CB 0.385 42.389 42.059 -0.090 0.000 1.127 42 L HN 0.139 nan 8.230 nan 0.000 0.492 43 Q N 3.253 122.914 119.800 -0.231 0.000 2.501 43 Q HA 0.568 4.908 4.340 0.000 0.000 0.288 43 Q C -1.467 174.135 176.000 -0.664 0.000 1.051 43 Q CA -0.815 54.702 55.803 -0.476 0.000 0.788 43 Q CB 2.547 30.809 28.738 -0.794 0.000 1.469 43 Q HN 0.540 nan 8.270 nan 0.000 0.416 44 I N 1.776 122.023 120.570 -0.537 0.000 2.354 44 I HA 0.401 4.571 4.170 0.000 0.000 0.292 44 I C -1.066 174.760 176.117 -0.486 0.000 0.989 44 I CA -0.422 60.634 61.300 -0.407 0.000 1.188 44 I CB 0.671 38.591 38.000 -0.134 0.000 1.342 44 I HN 0.349 nan 8.210 nan 0.000 0.457 45 F N 3.118 123.037 119.950 -0.052 0.000 2.480 45 F HA 0.423 4.950 4.527 0.000 0.000 0.329 45 F C 0.637 176.424 175.800 -0.021 0.000 1.091 45 F CA -1.081 56.881 58.000 -0.063 0.000 0.972 45 F CB 1.830 40.780 39.000 -0.083 0.000 1.150 45 F HN 0.387 nan 8.300 nan 0.000 0.467 46 S N 2.841 118.653 115.700 0.187 0.000 2.580 46 S HA 0.690 5.160 4.470 0.000 0.000 0.274 46 S C -0.598 174.060 174.600 0.097 0.000 1.329 46 S CA -0.807 57.454 58.200 0.102 0.000 1.036 46 S CB 0.597 63.837 63.200 0.067 0.000 0.919 46 S HN 0.530 nan 8.310 nan 0.000 0.515 47 L N 2.759 124.017 121.223 0.059 0.000 2.325 47 L HA 0.368 4.708 4.340 0.000 0.000 0.279 47 L C -1.442 175.451 176.870 0.037 0.000 1.054 47 L CA -2.351 52.516 54.840 0.045 0.000 0.804 47 L CB 1.062 43.108 42.059 -0.022 0.000 1.200 47 L HN 0.461 nan 8.230 nan 0.000 0.436 48 P HA -0.170 nan 4.420 nan 0.000 0.216 48 P C 1.176 178.491 177.300 0.026 0.000 1.157 48 P CA 1.160 64.280 63.100 0.034 0.000 0.880 48 P CB 0.187 31.911 31.700 0.040 0.000 0.791 49 G N -1.808 107.007 108.800 0.024 0.000 3.262 49 G HA2 0.424 4.384 3.960 0.000 0.000 0.228 49 G HA3 0.424 4.384 3.960 0.000 0.000 0.228 49 G C 0.387 175.297 174.900 0.016 0.000 1.197 49 G CA 0.280 45.392 45.100 0.020 0.000 0.819 49 G HN 0.599 nan 8.290 nan 0.000 0.531 50 G N -1.781 107.029 108.800 0.015 0.000 2.697 50 G HA2 0.534 4.494 3.960 0.000 0.000 0.686 50 G HA3 0.534 4.494 3.960 0.000 0.000 0.686 50 G C 0.295 175.202 174.900 0.012 0.000 1.179 50 G CA -0.085 45.023 45.100 0.014 0.000 0.765 50 G HN 2.145 nan 8.290 nan 0.000 0.649 51 G N -0.555 108.255 108.800 0.016 0.000 2.566 51 G HA2 0.547 4.507 3.960 0.000 0.000 0.599 51 G HA3 0.547 4.507 3.960 0.000 0.000 0.599 51 G C -0.163 174.750 174.900 0.021 0.000 1.292 51 G CA 0.374 45.486 45.100 0.020 0.000 0.922 51 G HN 2.316 nan 8.290 nan 0.000 0.514 52 S N -1.159 114.557 115.700 0.027 0.000 2.607 52 S HA 0.997 5.467 4.470 0.000 0.000 0.273 52 S C -0.063 174.564 174.600 0.045 0.000 1.148 52 S CA 0.223 58.448 58.200 0.041 0.000 0.833 52 S CB 1.833 65.055 63.200 0.038 0.000 1.130 52 S HN 2.307 nan 8.310 nan 0.000 0.470 53 A N 1.367 124.234 122.820 0.080 0.000 2.515 53 A HA 0.817 5.138 4.320 0.000 0.000 0.298 53 A C -0.539 177.101 177.584 0.092 0.000 1.059 53 A CA -0.933 51.172 52.037 0.114 0.000 0.698 53 A CB 0.706 19.810 19.000 0.173 0.000 1.289 53 A HN 0.958 nan 8.150 nan 0.000 0.404 54 I N -0.081 120.553 120.570 0.106 0.000 2.638 54 I HA 0.797 4.967 4.170 0.000 0.000 0.286 54 I C 0.406 176.516 176.117 -0.011 0.000 1.088 54 I CA 0.095 61.399 61.300 0.007 0.000 1.397 54 I CB 1.218 39.271 38.000 0.088 0.000 1.414 54 I HN 0.790 nan 8.210 nan 0.000 0.566 55 G N 2.385 111.100 108.800 -0.142 0.000 2.706 55 G HA2 0.411 4.371 3.960 0.000 0.000 0.307 55 G HA3 0.411 4.371 3.960 0.000 0.000 0.307 55 G C -1.026 173.898 174.900 0.039 0.000 1.307 55 G CA -0.683 44.439 45.100 0.037 0.000 0.790 55 G HN 0.625 nan 8.290 nan 0.000 0.503 56 Y N -1.330 118.996 120.300 0.043 0.000 3.491 56 Y HA -0.156 4.394 4.550 0.000 0.000 0.215 56 Y C 0.917 176.732 175.900 -0.143 0.000 1.219 56 Y CA -0.147 57.932 58.100 -0.035 0.000 1.485 56 Y CB -2.166 36.336 38.460 0.070 0.000 1.450 56 Y HN 0.416 nan 8.280 nan 0.000 0.603 57 I N 0.924 121.414 120.570 -0.134 0.000 2.472 57 I HA 0.212 4.382 4.170 0.000 0.000 0.290 57 I C 0.600 176.325 176.117 -0.653 0.000 1.016 57 I CA -0.163 60.879 61.300 -0.431 0.000 1.348 57 I CB 1.048 38.763 38.000 -0.474 0.000 1.417 57 I HN -0.018 nan 8.210 nan 0.000 0.521 58 E N 3.607 123.060 120.200 -1.246 0.000 2.359 58 E HA 0.248 4.598 4.350 0.000 0.000 0.266 58 E C -0.952 175.446 176.600 -0.337 0.000 0.920 58 E CA -1.190 54.767 56.400 -0.737 0.000 0.788 58 E CB 1.171 30.411 29.700 -0.766 0.000 1.279 58 E HN 0.387 nan 8.360 nan 0.000 0.438 59 N N 0.076 118.721 118.700 -0.091 0.000 2.217 59 N HA -0.022 4.718 4.740 0.000 0.000 0.268 59 N C 0.950 176.569 175.510 0.181 0.000 1.290 59 N CA 2.011 55.096 53.050 0.059 0.000 0.831 59 N CB 0.098 38.612 38.487 0.046 0.000 1.057 59 N HN 0.713 nan 8.380 nan 0.000 0.481 60 G N 1.705 110.645 108.800 0.235 0.000 2.217 60 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 60 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 60 G C -0.116 175.087 174.900 0.505 0.000 0.990 60 G CA 0.265 45.534 45.100 0.283 0.000 0.627 60 G HN 0.568 nan 8.290 nan 0.000 0.522 61 Y N 1.816 122.309 120.300 0.322 0.000 2.385 61 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 61 Y C 1.100 177.244 175.900 0.407 0.000 1.270 61 Y CA -0.518 57.811 58.100 0.381 0.000 1.472 61 Y CB 1.202 39.795 38.460 0.221 0.000 1.354 61 Y HN 0.792 nan 8.280 nan 0.000 0.611 62 S N -0.594 115.381 115.700 0.458 0.000 2.552 62 S HA 0.748 5.218 4.470 0.000 0.000 0.272 62 S C -1.113 173.574 174.600 0.144 0.000 1.150 62 S CA -0.892 57.458 58.200 0.250 0.000 0.849 62 S CB 1.604 64.871 63.200 0.111 0.000 1.113 62 S HN 0.692 nan 8.310 nan 0.000 0.458 63 T N -0.098 114.522 114.554 0.111 0.000 2.893 63 T HA 0.776 5.126 4.350 0.000 0.000 0.293 63 T C -0.730 173.939 174.700 -0.051 0.000 1.027 63 T CA -0.717 61.351 62.100 -0.053 0.000 0.988 63 T CB 1.685 70.559 68.868 0.010 0.000 1.043 63 T HN 0.683 nan 8.240 nan 0.000 0.461 64 T N 2.335 116.753 114.554 -0.226 0.000 2.841 64 T HA 0.567 4.917 4.350 0.000 0.000 0.283 64 T C -1.531 172.988 174.700 -0.302 0.000 1.000 64 T CA -0.523 61.522 62.100 -0.093 0.000 0.977 64 T CB 0.559 69.419 68.868 -0.013 0.000 0.979 64 T HN 0.600 nan 8.240 nan 0.000 0.446 65 Y N 1.971 122.410 120.300 0.231 0.000 2.426 65 Y HA 0.412 4.962 4.550 0.000 0.000 0.325 65 Y C 0.564 176.576 175.900 0.186 0.000 0.989 65 Y CA -1.079 57.171 58.100 0.250 0.000 1.284 65 Y CB 0.983 39.673 38.460 0.384 0.000 1.104 65 Y HN 0.326 nan 8.280 nan 0.000 0.481 66 K N 1.719 122.248 120.400 0.215 0.000 2.154 66 K HA 0.241 4.561 4.320 0.000 0.000 0.264 66 K C 0.000 176.686 176.600 0.143 0.000 1.008 66 K CA -0.520 55.858 56.287 0.151 0.000 0.937 66 K CB 0.403 32.958 32.500 0.092 0.000 1.002 66 K HN 0.768 nan 8.250 nan 0.000 0.469 67 N N 0.541 119.311 118.700 0.116 0.000 2.756 67 N HA -0.164 4.576 4.740 0.000 0.000 0.248 67 N C -1.012 174.549 175.510 0.085 0.000 1.062 67 N CA 0.041 53.145 53.050 0.090 0.000 0.696 67 N CB -0.888 37.637 38.487 0.063 0.000 0.946 67 N HN 0.303 nan 8.380 nan 0.000 0.548 68 I N 0.518 121.160 120.570 0.120 0.000 2.371 68 I HA 0.129 4.300 4.170 0.000 0.000 0.290 68 I C 0.641 176.779 176.117 0.034 0.000 1.028 68 I CA -0.251 61.065 61.300 0.026 0.000 1.345 68 I CB 0.731 38.734 38.000 0.005 0.000 1.407 68 I HN 0.113 nan 8.210 nan 0.000 0.501 69 D N 5.695 126.050 120.400 -0.075 0.000 2.380 69 D HA 0.192 4.832 4.640 0.000 0.000 0.230 69 D C 0.355 176.595 176.300 -0.100 0.000 1.154 69 D CA -0.219 53.781 54.000 -0.001 0.000 0.859 69 D CB 0.387 41.199 40.800 0.020 0.000 1.045 69 D HN 0.262 nan 8.370 nan 0.000 0.495 70 F N 2.257 122.162 119.950 -0.075 0.000 2.765 70 F HA 0.239 4.766 4.527 0.000 0.000 0.302 70 F C 2.075 178.016 175.800 0.235 0.000 1.111 70 F CA 0.523 58.472 58.000 -0.084 0.000 1.359 70 F CB -0.054 38.843 39.000 -0.172 0.000 1.097 70 F HN 0.614 nan 8.300 nan 0.000 0.577 71 G N 1.568 110.560 108.800 0.320 0.000 2.611 71 G HA2 -0.438 3.522 3.960 0.000 0.000 0.301 71 G HA3 -0.438 3.522 3.960 0.000 0.000 0.301 71 G C 0.508 175.524 174.900 0.193 0.000 1.233 71 G CA 0.672 45.916 45.100 0.241 0.000 0.993 71 G HN 0.398 nan 8.290 nan 0.000 0.553 72 D N 1.280 121.766 120.400 0.144 0.000 2.336 72 D HA 0.494 5.134 4.640 0.000 0.000 0.228 72 D C 0.954 177.332 176.300 0.130 0.000 1.120 72 D CA 1.163 55.224 54.000 0.102 0.000 0.839 72 D CB -0.018 40.811 40.800 0.048 0.000 0.932 72 D HN 2.037 nan 8.370 nan 0.000 0.509 73 G N -1.235 107.705 108.800 0.234 0.000 2.397 73 G HA2 0.475 4.436 3.960 0.000 0.000 0.453 73 G HA3 0.475 4.436 3.960 0.000 0.000 0.453 73 G C -1.443 173.697 174.900 0.400 0.000 1.579 73 G CA -0.558 44.686 45.100 0.240 0.000 0.906 73 G HN 0.569 nan 8.290 nan 0.000 0.675 74 A N 0.845 123.906 122.820 0.401 0.000 2.401 74 A HA 0.963 5.283 4.320 0.000 0.000 0.310 74 A C 0.804 178.564 177.584 0.293 0.000 1.075 74 A CA 0.318 52.621 52.037 0.444 0.000 0.746 74 A CB 1.771 21.049 19.000 0.463 0.000 1.277 74 A HN 2.113 nan 8.150 nan 0.000 0.425 75 T N -2.291 112.431 114.554 0.279 0.000 3.058 75 T HA 0.449 4.799 4.350 0.000 0.000 0.278 75 T C 0.355 175.185 174.700 0.217 0.000 0.974 75 T CA 0.512 62.733 62.100 0.202 0.000 0.893 75 T CB -0.428 68.529 68.868 0.148 0.000 1.138 75 T HN 1.567 nan 8.240 nan 0.000 0.529 76 S N 0.048 115.919 115.700 0.286 0.000 2.570 76 S HA 0.751 5.221 4.470 0.000 0.000 0.270 76 S C -1.716 173.056 174.600 0.287 0.000 1.149 76 S CA -0.551 57.796 58.200 0.245 0.000 0.837 76 S CB 2.157 65.461 63.200 0.174 0.000 1.124 76 S HN 0.520 nan 8.310 nan 0.000 0.465 77 V N 1.975 121.983 119.914 0.155 0.000 2.876 77 V HA 0.860 4.980 4.120 0.000 0.000 0.312 77 V C -1.112 174.967 176.094 -0.024 0.000 1.085 77 V CA -0.039 62.222 62.300 -0.064 0.000 0.945 77 V CB 2.245 33.965 31.823 -0.173 0.000 1.017 77 V HN 1.117 nan 8.190 nan 0.000 0.428 78 T N 5.382 119.913 114.554 -0.038 0.000 2.881 78 T HA 0.821 5.171 4.350 0.000 0.000 0.290 78 T C -0.570 174.192 174.700 0.103 0.000 1.000 78 T CA -0.009 62.132 62.100 0.067 0.000 0.978 78 T CB 1.482 70.447 68.868 0.162 0.000 0.997 78 T HN 1.173 nan 8.240 nan 0.000 0.443 79 A N 2.825 125.659 122.820 0.024 0.000 2.365 79 A HA 0.815 5.135 4.320 0.000 0.000 0.318 79 A C -0.316 177.110 177.584 -0.264 0.000 1.091 79 A CA -0.893 51.121 52.037 -0.038 0.000 0.763 79 A CB 1.206 20.203 19.000 -0.006 0.000 1.248 79 A HN 0.771 nan 8.150 nan 0.000 0.442 80 R N 1.374 121.500 120.500 -0.624 0.000 2.198 80 R HA 0.549 4.889 4.340 0.000 0.000 0.339 80 R C -0.944 175.255 176.300 -0.167 0.000 1.020 80 R CA -0.149 55.560 56.100 -0.651 0.000 0.864 80 R CB 0.503 29.956 30.300 -1.412 0.000 1.105 80 R HN 0.801 nan 8.270 nan 0.000 0.463 81 V N 0.509 120.435 119.914 0.020 0.000 3.007 81 V HA 0.957 5.078 4.120 0.000 0.000 0.311 81 V C -1.005 174.987 176.094 -0.170 0.000 1.120 81 V CA -1.063 61.270 62.300 0.054 0.000 0.980 81 V CB 1.906 33.729 31.823 0.000 0.000 1.033 81 V HN 0.789 nan 8.190 nan 0.000 0.429 82 A N 1.505 124.085 122.820 -0.400 0.000 2.414 82 A HA 0.974 5.294 4.320 0.000 0.000 0.306 82 A C -0.379 176.997 177.584 -0.347 0.000 1.054 82 A CA -0.200 51.492 52.037 -0.575 0.000 0.724 82 A CB 2.035 20.380 19.000 -1.093 0.000 1.267 82 A HN 1.647 nan 8.150 nan 0.000 0.418 83 T N -0.069 114.201 114.554 -0.473 0.000 2.802 83 T HA 0.378 4.728 4.350 0.000 0.000 0.311 83 T C -0.193 174.035 174.700 -0.786 0.000 1.405 83 T CA -0.234 61.434 62.100 -0.721 0.000 1.016 83 T CB 1.547 70.247 68.868 -0.280 0.000 1.352 83 T HN 0.605 nan 8.240 nan 0.000 0.498 84 Q N 0.519 119.750 119.800 -0.948 0.000 2.352 84 Q HA 0.292 4.632 4.340 0.000 0.000 0.212 84 Q C -0.436 175.417 176.000 -0.245 0.000 0.888 84 Q CA 0.286 55.785 55.803 -0.508 0.000 0.934 84 Q CB 0.395 28.873 28.738 -0.433 0.000 1.093 84 Q HN 0.478 nan 8.270 nan 0.000 0.523 85 N N -0.547 118.040 118.700 -0.187 0.000 2.277 85 N HA 0.420 5.160 4.740 0.000 0.000 0.286 85 N C -1.518 173.960 175.510 -0.054 0.000 1.140 85 N CA -0.448 52.552 53.050 -0.083 0.000 0.799 85 N CB 1.601 40.068 38.487 -0.033 0.000 1.596 85 N HN 0.058 nan 8.380 nan 0.000 0.473 86 A N 0.816 123.621 122.820 -0.026 0.000 2.546 86 A HA 0.433 4.753 4.320 0.000 0.000 0.243 86 A C 0.404 178.006 177.584 0.029 0.000 1.063 86 A CA 0.772 52.813 52.037 0.006 0.000 0.757 86 A CB -0.106 18.908 19.000 0.022 0.000 0.991 86 A HN 0.545 nan 8.150 nan 0.000 0.503 87 T N 0.079 114.659 114.554 0.044 0.000 2.711 87 T HA 0.726 5.077 4.350 0.000 0.000 0.302 87 T C -0.573 174.146 174.700 0.032 0.000 1.373 87 T CA 0.181 62.311 62.100 0.050 0.000 1.000 87 T CB 1.397 70.298 68.868 0.056 0.000 1.483 87 T HN 1.536 nan 8.240 nan 0.000 0.499 88 T N 0.188 114.741 114.554 -0.001 0.000 2.906 88 T HA 0.789 5.139 4.350 0.000 0.000 0.295 88 T C -0.958 173.693 174.700 -0.083 0.000 1.061 88 T CA -0.768 61.253 62.100 -0.132 0.000 1.000 88 T CB 1.076 69.794 68.868 -0.250 0.000 1.103 88 T HN 0.561 nan 8.240 nan 0.000 0.486 89 I N 1.899 122.368 120.570 -0.167 0.000 2.410 89 I HA 0.314 4.485 4.170 0.000 0.000 0.286 89 I C 0.146 176.099 176.117 -0.275 0.000 1.009 89 I CA -0.832 60.331 61.300 -0.228 0.000 1.111 89 I CB 1.952 39.843 38.000 -0.182 0.000 1.262 89 I HN 0.579 nan 8.210 nan 0.000 0.443 90 Q N 4.384 124.017 119.800 -0.278 0.000 2.293 90 Q HA 0.473 4.813 4.340 0.000 0.000 0.251 90 Q C -0.896 174.982 176.000 -0.204 0.000 0.930 90 Q CA -0.521 55.157 55.803 -0.208 0.000 0.893 90 Q CB 2.551 31.195 28.738 -0.158 0.000 1.215 90 Q HN 0.433 nan 8.270 nan 0.000 0.425 91 V N 3.943 123.790 119.914 -0.112 0.000 2.334 91 V HA 0.451 4.571 4.120 0.000 0.000 0.281 91 V C -0.155 175.937 176.094 -0.004 0.000 1.016 91 V CA -0.568 61.709 62.300 -0.038 0.000 0.832 91 V CB 1.013 32.880 31.823 0.075 0.000 0.999 91 V HN 0.684 nan 8.190 nan 0.000 0.439 92 R N 3.908 124.405 120.500 -0.005 0.000 2.888 92 R HA 0.701 5.041 4.340 0.000 0.000 0.266 92 R C -1.306 174.995 176.300 0.001 0.000 1.020 92 R CA -1.029 55.063 56.100 -0.013 0.000 0.963 92 R CB 2.524 32.807 30.300 -0.029 0.000 1.197 92 R HN 0.487 nan 8.270 nan 0.000 0.481 93 L N 1.199 122.407 121.223 -0.025 0.000 2.292 93 L HA 0.273 4.613 4.340 0.000 0.000 0.284 93 L C 1.267 178.132 176.870 -0.007 0.000 1.065 93 L CA 0.508 55.331 54.840 -0.029 0.000 0.806 93 L CB 1.314 43.333 42.059 -0.066 0.000 1.175 93 L HN 1.073 nan 8.230 nan 0.000 0.431 94 G N 2.838 111.647 108.800 0.015 0.000 3.444 94 G HA2 -0.326 3.634 3.960 0.000 0.000 0.222 94 G HA3 -0.326 3.634 3.960 0.000 0.000 0.222 94 G C 0.193 175.103 174.900 0.016 0.000 1.358 94 G CA 0.379 45.487 45.100 0.014 0.000 0.880 94 G HN 0.916 nan 8.290 nan 0.000 0.555 95 S N -0.627 115.076 115.700 0.004 0.000 2.656 95 S HA 0.725 5.195 4.470 0.000 0.000 0.273 95 S C -2.464 172.127 174.600 -0.015 0.000 1.168 95 S CA -0.101 58.097 58.200 -0.003 0.000 0.817 95 S CB 1.812 65.004 63.200 -0.012 0.000 1.146 95 S HN 0.080 nan 8.310 nan 0.000 0.475 96 P HA 0.056 nan 4.420 nan 0.000 0.223 96 P C 0.743 178.017 177.300 -0.042 0.000 1.144 96 P CA 1.059 64.135 63.100 -0.040 0.000 0.783 96 P CB -0.042 31.626 31.700 -0.054 0.000 0.771 97 S N -1.788 113.890 115.700 -0.037 0.000 2.539 97 S HA 0.260 4.730 4.470 0.000 0.000 0.221 97 S C 1.218 175.802 174.600 -0.027 0.000 0.987 97 S CA -0.125 58.055 58.200 -0.033 0.000 0.929 97 S CB -0.009 63.171 63.200 -0.034 0.000 0.832 97 S HN 0.197 nan 8.310 nan 0.000 0.492 98 G N 1.383 110.168 108.800 -0.025 0.000 2.653 98 G HA2 0.308 4.268 3.960 0.000 0.000 0.265 98 G HA3 0.308 4.268 3.960 0.000 0.000 0.265 98 G C -0.198 174.685 174.900 -0.027 0.000 1.237 98 G CA -0.382 44.704 45.100 -0.024 0.000 0.946 98 G HN 0.223 nan 8.290 nan 0.000 0.522 99 T N 0.336 114.872 114.554 -0.031 0.000 2.866 99 T HA 0.038 4.388 4.350 0.000 0.000 0.293 99 T C 0.338 175.019 174.700 -0.033 0.000 1.005 99 T CA 0.119 62.200 62.100 -0.033 0.000 1.162 99 T CB 0.543 69.385 68.868 -0.042 0.000 0.968 99 T HN 0.361 nan 8.240 nan 0.000 0.530 100 L N 5.563 126.770 121.223 -0.026 0.000 2.315 100 L HA 0.263 4.603 4.340 0.000 0.000 0.283 100 L C 0.762 177.623 176.870 -0.015 0.000 1.089 100 L CA 0.199 55.025 54.840 -0.022 0.000 0.833 100 L CB -0.029 42.019 42.059 -0.018 0.000 1.170 100 L HN 0.686 nan 8.230 nan 0.000 0.442 101 L N 4.730 125.947 121.223 -0.010 0.000 2.249 101 L HA 0.423 4.763 4.340 0.000 0.000 0.207 101 L C 1.071 177.962 176.870 0.035 0.000 1.090 101 L CA 0.509 55.351 54.840 0.004 0.000 0.802 101 L CB -0.448 41.617 42.059 0.009 0.000 0.947 101 L HN 0.821 nan 8.230 nan 0.000 0.453 102 G N -1.225 107.593 108.800 0.029 0.000 2.356 102 G HA2 0.388 4.348 3.960 0.000 0.000 0.294 102 G HA3 0.388 4.348 3.960 0.000 0.000 0.294 102 G C -1.442 173.444 174.900 -0.023 0.000 1.423 102 G CA -0.478 44.642 45.100 0.034 0.000 0.806 102 G HN -0.253 nan 8.290 nan 0.000 0.527 103 T N 0.959 115.482 114.554 -0.051 0.000 2.879 103 T HA 0.537 4.888 4.350 0.000 0.000 0.290 103 T C 0.029 174.562 174.700 -0.279 0.000 0.993 103 T CA -0.281 61.684 62.100 -0.226 0.000 0.975 103 T CB 1.167 69.824 68.868 -0.351 0.000 0.981 103 T HN 0.495 nan 8.240 nan 0.000 0.439 104 I N 3.346 123.749 120.570 -0.278 0.000 2.352 104 I HA 0.264 4.435 4.170 0.000 0.000 0.290 104 I C -0.697 175.226 176.117 -0.323 0.000 1.036 104 I CA -0.664 60.523 61.300 -0.187 0.000 1.336 104 I CB 0.466 38.403 38.000 -0.104 0.000 1.407 104 I HN 0.601 nan 8.210 nan 0.000 0.497 105 Y N 5.662 125.965 120.300 0.005 0.000 2.454 105 Y HA 0.315 4.865 4.550 0.000 0.000 0.345 105 Y C 0.103 176.003 175.900 -0.001 0.000 0.970 105 Y CA -0.600 57.502 58.100 0.004 0.000 1.204 105 Y CB 1.015 39.476 38.460 0.003 0.000 1.122 105 Y HN 0.236 nan 8.280 nan 0.000 0.514 106 V N 4.060 124.017 119.914 0.072 0.000 2.348 106 V HA 0.487 4.607 4.120 0.000 0.000 0.270 106 V C 0.767 176.880 176.094 0.032 0.000 1.037 106 V CA -0.838 61.484 62.300 0.037 0.000 0.872 106 V CB 0.798 32.627 31.823 0.010 0.000 1.002 106 V HN 0.910 nan 8.190 nan 0.000 0.464 107 G N 2.854 111.665 108.800 0.018 0.000 2.537 107 G HA2 0.355 4.316 3.960 0.000 0.000 0.273 107 G HA3 0.355 4.316 3.960 0.000 0.000 0.273 107 G C 0.254 175.120 174.900 -0.057 0.000 1.189 107 G CA -0.248 44.846 45.100 -0.010 0.000 0.881 107 G HN 0.757 nan 8.290 nan 0.000 0.535 108 S N -1.013 114.641 115.700 -0.076 0.000 2.546 108 S HA 0.117 4.587 4.470 0.000 0.000 0.290 108 S C 1.663 176.186 174.600 -0.129 0.000 1.290 108 S CA 0.497 58.620 58.200 -0.129 0.000 1.069 108 S CB 0.457 63.583 63.200 -0.122 0.000 0.846 108 S HN 0.958 nan 8.310 nan 0.000 0.495 109 T N 1.741 116.187 114.554 -0.180 0.000 3.086 109 T HA 0.416 4.766 4.350 0.000 0.000 0.250 109 T C 1.475 176.080 174.700 -0.160 0.000 1.074 109 T CA 0.533 62.536 62.100 -0.161 0.000 0.988 109 T CB -0.164 68.587 68.868 -0.195 0.000 0.988 109 T HN 1.600 nan 8.240 nan 0.000 0.530 110 G N 0.733 109.424 108.800 -0.182 0.000 2.241 110 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 110 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 110 G C 0.196 174.988 174.900 -0.179 0.000 0.998 110 G CA 0.322 45.331 45.100 -0.151 0.000 0.621 110 G HN 1.657 nan 8.290 nan 0.000 0.519 111 S N -1.631 113.919 115.700 -0.249 0.000 2.558 111 S HA 0.605 5.075 4.470 0.000 0.000 0.277 111 S C 0.189 174.587 174.600 -0.336 0.000 1.143 111 S CA 0.118 58.174 58.200 -0.240 0.000 0.865 111 S CB 0.211 63.347 63.200 -0.107 0.000 1.102 111 S HN 0.634 nan 8.310 nan 0.000 0.454 112 F N 1.599 121.465 119.950 -0.141 0.000 2.664 112 F HA 0.183 4.710 4.527 0.000 0.000 0.297 112 F C 1.689 177.351 175.800 -0.230 0.000 1.164 112 F CA 0.759 58.648 58.000 -0.185 0.000 1.472 112 F CB 0.082 39.019 39.000 -0.106 0.000 1.108 112 F HN 0.697 nan 8.300 nan 0.000 0.596 113 D N -1.146 119.229 120.400 -0.042 0.000 2.599 113 D HA 0.099 4.740 4.640 0.000 0.000 0.249 113 D C -0.438 175.870 176.300 0.013 0.000 1.313 113 D CA 0.273 54.299 54.000 0.044 0.000 0.815 113 D CB 0.236 41.109 40.800 0.121 0.000 1.077 113 D HN -0.163 nan 8.370 nan 0.000 0.492 114 T N 0.829 115.285 114.554 -0.164 0.000 2.874 114 T HA 0.288 4.638 4.350 0.000 0.000 0.321 114 T C -0.645 173.923 174.700 -0.221 0.000 1.075 114 T CA -0.388 61.653 62.100 -0.098 0.000 0.966 114 T CB 0.183 68.990 68.868 -0.102 0.000 1.001 114 T HN -0.070 nan 8.240 nan 0.000 0.476 115 Y N 2.609 122.885 120.300 -0.040 0.000 2.310 115 Y HA 0.649 5.200 4.550 0.000 0.000 0.326 115 Y C 0.864 176.720 175.900 -0.074 0.000 1.151 115 Y CA -0.822 57.236 58.100 -0.070 0.000 1.195 115 Y CB 0.870 39.276 38.460 -0.091 0.000 1.210 115 Y HN 0.223 nan 8.280 nan 0.000 0.483 116 R N 1.087 121.601 120.500 0.024 0.000 2.795 116 R HA 0.328 4.668 4.340 0.000 0.000 0.275 116 R C -1.661 174.615 176.300 -0.040 0.000 0.981 116 R CA -1.340 54.757 56.100 -0.005 0.000 0.917 116 R CB 1.459 31.743 30.300 -0.026 0.000 1.202 116 R HN 0.604 nan 8.270 nan 0.000 0.469 117 D N 1.024 121.407 120.400 -0.028 0.000 2.295 117 D HA 0.306 4.946 4.640 0.000 0.000 0.248 117 D C -0.445 175.852 176.300 -0.005 0.000 1.154 117 D CA -0.039 53.937 54.000 -0.040 0.000 0.857 117 D CB 1.306 42.130 40.800 0.041 0.000 1.117 117 D HN 0.008 nan 8.370 nan 0.000 0.468 118 V N 2.184 122.089 119.914 -0.014 0.000 2.487 118 V HA 0.459 4.579 4.120 0.000 0.000 0.298 118 V C 0.153 176.263 176.094 0.026 0.000 1.028 118 V CA -0.627 61.679 62.300 0.011 0.000 0.860 118 V CB 1.905 33.731 31.823 0.005 0.000 0.991 118 V HN 0.446 nan 8.190 nan 0.000 0.427 119 S N 2.408 118.136 115.700 0.047 0.000 2.664 119 S HA 0.974 5.444 4.470 0.000 0.000 0.304 119 S C -0.196 174.446 174.600 0.070 0.000 1.099 119 S CA -0.390 57.844 58.200 0.058 0.000 1.003 119 S CB 2.060 65.303 63.200 0.072 0.000 1.092 119 S HN 1.216 nan 8.310 nan 0.000 0.525 120 A N 1.134 124.000 122.820 0.076 0.000 2.594 120 A HA 0.747 5.067 4.320 0.000 0.000 0.295 120 A C -0.159 177.490 177.584 0.108 0.000 1.071 120 A CA -0.826 51.268 52.037 0.095 0.000 0.685 120 A CB 0.735 19.783 19.000 0.080 0.000 1.285 120 A HN 0.826 nan 8.150 nan 0.000 0.405 121 T N -0.612 114.009 114.554 0.111 0.000 2.868 121 T HA 0.643 4.993 4.350 0.000 0.000 0.292 121 T C 0.135 174.911 174.700 0.127 0.000 1.028 121 T CA 0.227 62.398 62.100 0.119 0.000 1.059 121 T CB 0.150 69.078 68.868 0.099 0.000 0.991 121 T HN 1.544 nan 8.240 nan 0.000 0.531 122 I N -1.792 118.864 120.570 0.143 0.000 2.769 122 I HA 0.602 4.772 4.170 0.000 0.000 0.298 122 I C -0.242 175.929 176.117 0.089 0.000 1.128 122 I CA -1.271 60.107 61.300 0.130 0.000 1.031 122 I CB 2.197 40.322 38.000 0.208 0.000 1.235 122 I HN 0.569 nan 8.210 nan 0.000 0.423 123 S N 3.022 118.751 115.700 0.049 0.000 2.573 123 S HA -0.070 4.400 4.470 0.000 0.000 0.297 123 S C 0.265 174.870 174.600 0.009 0.000 1.280 123 S CA 0.072 58.283 58.200 0.020 0.000 1.061 123 S CB -0.344 62.850 63.200 -0.010 0.000 0.812 123 S HN 0.766 nan 8.310 nan 0.000 0.500 124 N N 2.480 121.190 118.700 0.018 0.000 2.365 124 N HA -0.009 4.731 4.740 0.000 0.000 0.265 124 N C -0.769 174.712 175.510 -0.047 0.000 1.288 124 N CA 0.732 53.794 53.050 0.019 0.000 0.869 124 N CB 0.204 38.709 38.487 0.030 0.000 1.071 124 N HN 0.473 nan 8.380 nan 0.000 0.480 125 T N 2.304 116.802 114.554 -0.095 0.000 2.848 125 T HA 0.782 5.132 4.350 0.000 0.000 0.285 125 T C -0.677 173.917 174.700 -0.176 0.000 0.995 125 T CA -0.575 61.350 62.100 -0.291 0.000 0.970 125 T CB 1.434 69.880 68.868 -0.702 0.000 0.976 125 T HN 0.628 nan 8.240 nan 0.000 0.441 126 A N 1.837 124.579 122.820 -0.130 0.000 2.479 126 A HA 1.036 5.356 4.320 0.000 0.000 0.296 126 A C 0.571 178.171 177.584 0.026 0.000 1.121 126 A CA -0.061 51.996 52.037 0.035 0.000 0.743 126 A CB 1.035 20.061 19.000 0.044 0.000 1.323 126 A HN 1.635 nan 8.150 nan 0.000 0.415 127 G N -1.319 107.546 108.800 0.108 0.000 2.601 127 G HA2 0.083 4.043 3.960 0.000 0.000 0.252 127 G HA3 0.083 4.043 3.960 0.000 0.000 0.252 127 G C -0.243 174.734 174.900 0.128 0.000 1.294 127 G CA -0.185 44.970 45.100 0.092 0.000 0.912 127 G HN 1.771 nan 8.290 nan 0.000 0.574 128 V N 2.332 122.299 119.914 0.087 0.000 2.383 128 V HA 0.614 4.734 4.120 0.000 0.000 0.275 128 V C 0.160 176.302 176.094 0.079 0.000 1.036 128 V CA -0.229 62.134 62.300 0.105 0.000 0.889 128 V CB 1.315 33.181 31.823 0.072 0.000 0.985 128 V HN 0.685 nan 8.190 nan 0.000 0.459 129 K N 2.411 122.888 120.400 0.129 0.000 2.435 129 K HA 0.513 4.833 4.320 0.000 0.000 0.251 129 K C -1.343 175.337 176.600 0.133 0.000 0.954 129 K CA -0.895 55.432 56.287 0.067 0.000 0.820 129 K CB 2.322 34.765 32.500 -0.096 0.000 1.292 129 K HN 0.490 nan 8.250 nan 0.000 0.436 130 D N 1.802 122.259 120.400 0.095 0.000 2.277 130 D HA 0.288 4.928 4.640 0.000 0.000 0.249 130 D C 0.056 176.451 176.300 0.158 0.000 1.134 130 D CA -0.201 53.880 54.000 0.134 0.000 0.863 130 D CB 0.879 41.734 40.800 0.092 0.000 1.143 130 D HN 0.185 nan 8.370 nan 0.000 0.458 131 I N 2.405 123.139 120.570 0.273 0.000 2.377 131 I HA 0.279 4.449 4.170 0.000 0.000 0.293 131 I C -0.061 176.253 176.117 0.328 0.000 0.987 131 I CA -0.800 60.691 61.300 0.318 0.000 1.185 131 I CB 1.643 39.948 38.000 0.509 0.000 1.341 131 I HN 0.002 nan 8.210 nan 0.000 0.455 132 V N 7.012 127.038 119.914 0.187 0.000 2.448 132 V HA 0.445 4.565 4.120 0.000 0.000 0.295 132 V C 0.033 176.124 176.094 -0.005 0.000 1.025 132 V CA -0.695 61.673 62.300 0.114 0.000 0.859 132 V CB 2.143 33.990 31.823 0.040 0.000 0.988 132 V HN 0.417 nan 8.190 nan 0.000 0.431 133 L N 5.256 126.434 121.223 -0.075 0.000 2.264 133 L HA 0.626 4.966 4.340 0.000 0.000 0.289 133 L C -0.610 175.908 176.870 -0.586 0.000 1.044 133 L CA -0.632 53.961 54.840 -0.411 0.000 0.807 133 L CB 1.608 43.348 42.059 -0.532 0.000 1.192 133 L HN 0.366 nan 8.230 nan 0.000 0.425 134 V N 3.514 123.087 119.914 -0.569 0.000 2.448 134 V HA 0.441 4.561 4.120 0.000 0.000 0.295 134 V C -0.390 175.426 176.094 -0.462 0.000 1.025 134 V CA -0.461 61.609 62.300 -0.382 0.000 0.859 134 V CB 1.511 33.242 31.823 -0.154 0.000 0.988 134 V HN 0.354 nan 8.190 nan 0.000 0.431 135 F N 2.223 122.201 119.950 0.047 0.000 2.443 135 F HA 0.445 4.972 4.527 0.000 0.000 0.335 135 F C 1.239 177.051 175.800 0.021 0.000 1.104 135 F CA -0.526 57.489 58.000 0.026 0.000 1.013 135 F CB 2.176 41.205 39.000 0.048 0.000 1.136 135 F HN 0.523 nan 8.300 nan 0.000 0.470 136 S N 0.162 115.965 115.700 0.173 0.000 2.539 136 S HA 0.648 5.118 4.470 0.000 0.000 0.221 136 S C 0.355 174.999 174.600 0.074 0.000 0.987 136 S CA 0.156 58.411 58.200 0.093 0.000 0.929 136 S CB -0.189 63.040 63.200 0.048 0.000 0.832 136 S HN 1.048 nan 8.310 nan 0.000 0.492 137 G N 0.870 109.720 108.800 0.083 0.000 2.356 137 G HA2 0.477 4.437 3.960 0.000 0.000 0.294 137 G HA3 0.477 4.437 3.960 0.000 0.000 0.294 137 G C -3.636 171.273 174.900 0.015 0.000 1.423 137 G CA -1.004 44.114 45.100 0.031 0.000 0.806 137 G HN -0.006 nan 8.290 nan 0.000 0.527 138 P HA 0.391 nan 4.420 nan 0.000 0.263 138 P C -0.449 176.965 177.300 0.190 0.000 1.195 138 P CA 0.074 63.210 63.100 0.060 0.000 0.762 138 P CB 1.387 33.185 31.700 0.163 0.000 0.799 139 V N 3.883 123.881 119.914 0.140 0.000 3.098 139 V HA 0.310 4.431 4.120 0.000 0.000 0.294 139 V C -1.362 174.797 176.094 0.108 0.000 1.351 139 V CA -0.713 61.689 62.300 0.170 0.000 0.999 139 V CB 2.327 34.198 31.823 0.080 0.000 1.104 139 V HN 0.430 nan 8.190 nan 0.000 0.438 140 N N 3.115 121.932 118.700 0.195 0.000 2.430 140 N HA 0.737 5.477 4.740 0.000 0.000 0.292 140 N C -1.393 174.251 175.510 0.222 0.000 1.051 140 N CA -0.585 52.584 53.050 0.199 0.000 0.917 140 N CB 2.203 40.876 38.487 0.311 0.000 1.164 140 N HN 0.461 nan 8.380 nan 0.000 0.484 141 V N 1.494 121.538 119.914 0.216 0.000 2.443 141 V HA 0.089 4.209 4.120 0.000 0.000 0.293 141 V C 0.465 176.667 176.094 0.179 0.000 1.021 141 V CA -0.621 61.801 62.300 0.204 0.000 0.848 141 V CB 1.504 33.457 31.823 0.216 0.000 0.998 141 V HN 0.716 nan 8.190 nan 0.000 0.424 142 D N 4.297 124.720 120.400 0.038 0.000 2.146 142 D HA 0.048 4.688 4.640 0.000 0.000 0.209 142 D C 0.344 176.702 176.300 0.097 0.000 0.973 142 D CA 1.292 55.231 54.000 -0.102 0.000 0.860 142 D CB 0.527 41.029 40.800 -0.496 0.000 1.015 142 D HN 0.627 nan 8.370 nan 0.000 0.465 143 W N -0.566 120.799 121.300 0.108 0.000 2.959 143 W HA 0.459 5.119 4.660 0.000 0.000 0.358 143 W C -1.500 175.120 176.519 0.167 0.000 1.228 143 W CA -1.144 56.259 57.345 0.097 0.000 1.183 143 W CB 0.063 29.508 29.460 -0.026 0.000 1.467 143 W HN -0.097 nan 8.180 nan 0.000 0.578 144 F N 0.288 120.465 119.950 0.378 0.000 2.626 144 F HA 0.883 5.410 4.527 0.000 0.000 0.311 144 F C -1.882 173.935 175.800 0.030 0.000 1.088 144 F CA -1.542 56.560 58.000 0.170 0.000 0.949 144 F CB 1.317 40.241 39.000 -0.127 0.000 1.322 144 F HN 0.399 nan 8.300 nan 0.000 0.461 145 V N 1.835 121.664 119.914 -0.140 0.000 3.204 145 V HA 0.653 4.773 4.120 0.000 0.000 0.298 145 V C -1.934 173.904 176.094 -0.427 0.000 1.328 145 V CA -1.016 61.092 62.300 -0.321 0.000 1.035 145 V CB 2.375 34.081 31.823 -0.196 0.000 1.095 145 V HN 0.784 nan 8.190 nan 0.000 0.442 146 F N 1.986 121.849 119.950 -0.146 0.000 2.523 146 F HA 0.856 5.383 4.527 0.000 0.000 0.329 146 F C 0.498 176.342 175.800 0.073 0.000 1.061 146 F CA -0.364 57.586 58.000 -0.084 0.000 0.967 146 F CB 2.473 41.295 39.000 -0.298 0.000 1.218 146 F HN 0.458 nan 8.300 nan 0.000 0.480 147 S N 0.743 116.687 115.700 0.407 0.000 2.569 147 S HA 0.581 5.051 4.470 0.000 0.000 0.280 147 S C -1.041 173.821 174.600 0.436 0.000 1.111 147 S CA -0.933 57.525 58.200 0.430 0.000 0.887 147 S CB 2.398 65.742 63.200 0.240 0.000 1.095 147 S HN 0.363 nan 8.310 nan 0.000 0.476 148 K N 0.000 120.594 120.400 0.323 0.000 2.780 148 K HA 0.000 4.320 4.320 0.000 0.000 0.191 148 K CA 0.000 56.404 56.287 0.194 0.000 0.838 148 K CB 0.000 32.542 32.500 0.069 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543