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 1bar_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPLGNYKK PKLLYCSNGG YFLRILPDGT VDGTKDRSDQ HIQLQLAAES DATA SEQUENCE IGEVYIKSTE TGQFLAMDTD GLLYGSQTPN EECLFLERLE ENGYNTYISK DATA SEQUENCE KHAEKHWFVG LKKNGRSKLG PRTHFGQKAI LFLPLPVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 N N 0.822 119.304 118.700 -0.363 0.000 2.482 2 N HA 0.879 5.615 4.740 -0.008 0.000 0.279 2 N C -1.458 173.726 175.510 -0.543 0.000 1.182 2 N CA -0.616 52.182 53.050 -0.419 0.000 0.969 2 N CB 1.605 39.994 38.487 -0.164 0.000 1.201 2 N HN 0.810 nan 8.380 nan 0.000 0.523 3 L N 0.093 121.098 121.223 -0.364 0.000 2.371 3 L HA 0.501 4.837 4.340 -0.008 0.000 0.262 3 L C -1.239 175.557 176.870 -0.123 0.000 1.006 3 L CA -1.477 53.216 54.840 -0.245 0.000 0.818 3 L CB 2.505 44.423 42.059 -0.236 0.000 1.354 3 L HN 0.542 nan 8.230 nan 0.000 0.415 4 P HA -0.028 nan 4.420 nan 0.000 0.223 4 P C 1.420 178.695 177.300 -0.041 0.000 1.151 4 P CA 0.408 63.478 63.100 -0.050 0.000 0.787 4 P CB 0.557 32.237 31.700 -0.033 0.000 0.788 5 L N -2.267 118.938 121.223 -0.031 0.000 3.566 5 L HA -0.393 3.942 4.340 -0.008 0.000 0.053 5 L C 2.087 178.976 176.870 0.031 0.000 4.298 5 L CA 2.255 57.096 54.840 0.001 0.000 0.730 5 L CB -2.314 39.739 42.059 -0.010 0.000 3.468 5 L HN 0.207 nan 8.230 nan 0.000 0.746 6 G N -0.916 107.882 108.800 -0.004 0.000 3.025 6 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.219 6 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.219 6 G C 0.816 175.666 174.900 -0.083 0.000 1.229 6 G CA 2.139 47.196 45.100 -0.071 0.000 0.764 6 G HN 0.825 nan 8.290 nan 0.000 0.857 7 N N -1.541 117.072 118.700 -0.145 0.000 3.988 7 N HA -0.328 4.407 4.740 -0.008 0.000 0.229 7 N C 1.595 177.031 175.510 -0.123 0.000 0.276 7 N CA 2.769 55.772 53.050 -0.077 0.000 2.813 7 N CB -1.777 36.733 38.487 0.038 0.000 1.426 7 N HN 1.005 nan 8.380 nan 0.000 0.322 8 Y N 0.821 121.114 120.300 -0.011 0.000 2.221 8 Y HA -0.158 4.389 4.550 -0.004 0.000 0.280 8 Y C 2.414 178.303 175.900 -0.019 0.000 1.225 8 Y CA 3.540 61.630 58.100 -0.016 0.000 1.191 8 Y CB -1.257 37.195 38.460 -0.013 0.000 0.964 8 Y HN 0.559 nan 8.280 nan 0.000 0.530 9 K N 1.335 121.194 120.400 -0.902 0.000 2.283 9 K HA 0.122 4.438 4.320 -0.008 0.000 0.202 9 K C 1.321 177.775 176.600 -0.243 0.000 1.048 9 K CA 1.342 57.281 56.287 -0.580 0.000 0.948 9 K CB -1.458 30.655 32.500 -0.646 0.000 0.742 9 K HN 0.792 nan 8.250 nan 0.000 0.458 10 K N 1.349 121.635 120.400 -0.191 0.000 2.466 10 K HA 0.426 4.742 4.320 -0.008 0.000 0.278 10 K C -1.057 175.499 176.600 -0.072 0.000 1.048 10 K CA -0.330 55.892 56.287 -0.108 0.000 1.088 10 K CB -1.220 31.234 32.500 -0.077 0.000 0.884 10 K HN 0.627 nan 8.250 nan 0.000 0.478 11 P HA 0.272 nan 4.420 nan 0.000 0.271 11 P C -0.285 176.989 177.300 -0.043 0.000 1.233 11 P CA 0.764 63.831 63.100 -0.054 0.000 0.795 11 P CB 0.147 31.811 31.700 -0.059 0.000 0.936 12 K N -0.953 119.425 120.400 -0.036 0.000 2.466 12 K HA 0.789 5.104 4.320 -0.008 0.000 0.277 12 K C -1.455 175.140 176.600 -0.009 0.000 1.039 12 K CA -0.586 55.690 56.287 -0.018 0.000 0.904 12 K CB 1.817 34.316 32.500 -0.002 0.000 1.506 12 K HN 0.231 nan 8.250 nan 0.000 0.441 13 L N 1.878 123.122 121.223 0.035 0.000 2.457 13 L HA 0.421 4.756 4.340 -0.008 0.000 0.266 13 L C -1.483 175.539 176.870 0.253 0.000 0.979 13 L CA -0.187 54.713 54.840 0.099 0.000 0.857 13 L CB 1.422 43.483 42.059 0.003 0.000 1.213 13 L HN 0.445 nan 8.230 nan 0.000 0.418 14 L N 3.632 125.004 121.223 0.249 0.000 2.367 14 L HA 0.208 4.544 4.340 -0.008 0.000 0.275 14 L C -0.949 176.278 176.870 0.595 0.000 1.129 14 L CA -0.213 54.815 54.840 0.314 0.000 0.839 14 L CB 0.584 42.662 42.059 0.031 0.000 1.133 14 L HN 0.519 nan 8.230 nan 0.000 0.453 15 Y N 4.518 125.104 120.300 0.476 0.000 2.478 15 Y HA 0.245 4.791 4.550 -0.007 0.000 0.329 15 Y C -0.011 176.064 175.900 0.293 0.000 0.967 15 Y CA -0.952 57.363 58.100 0.359 0.000 1.255 15 Y CB 1.024 39.658 38.460 0.290 0.000 1.103 15 Y HN 0.596 nan 8.280 nan 0.000 0.497 16 C N 5.367 124.520 119.300 -0.245 0.000 2.632 16 C HA 0.224 4.679 4.460 -0.008 0.000 0.415 16 C C 1.695 176.171 174.990 -0.856 0.000 1.332 16 C CA 0.702 59.302 59.018 -0.697 0.000 1.874 16 C CB -0.867 26.565 27.740 -0.514 0.000 2.596 16 C HN 1.003 nan 8.230 nan 0.000 0.590 17 S N 3.410 118.685 115.700 -0.708 0.000 2.603 17 S HA -0.033 4.432 4.470 -0.008 0.000 0.220 17 S C 0.437 174.776 174.600 -0.435 0.000 0.967 17 S CA 0.222 58.066 58.200 -0.593 0.000 0.920 17 S CB -0.485 62.323 63.200 -0.652 0.000 0.773 17 S HN 0.865 nan 8.310 nan 0.000 0.529 18 N N 1.226 119.694 118.700 -0.387 0.000 2.521 18 N HA 0.459 5.194 4.740 -0.008 0.000 0.236 18 N C 0.947 176.406 175.510 -0.084 0.000 1.067 18 N CA 0.715 53.630 53.050 -0.225 0.000 0.939 18 N CB 0.238 38.602 38.487 -0.205 0.000 1.201 18 N HN 0.374 nan 8.380 nan 0.000 0.511 19 G N 2.239 110.953 108.800 -0.143 0.000 2.217 19 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.246 19 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.246 19 G C 0.674 175.253 174.900 -0.535 0.000 0.990 19 G CA 0.114 45.093 45.100 -0.202 0.000 0.627 19 G HN 1.584 nan 8.290 nan 0.000 0.522 20 G N -1.013 107.509 108.800 -0.463 0.000 2.326 20 G HA2 -0.059 3.897 3.960 -0.008 0.000 0.286 20 G HA3 -0.059 3.897 3.960 -0.008 0.000 0.286 20 G C 0.068 174.556 174.900 -0.686 0.000 1.096 20 G CA 0.772 45.540 45.100 -0.554 0.000 1.003 20 G HN 1.367 nan 8.290 nan 0.000 0.503 21 Y N -1.568 118.415 120.300 -0.529 0.000 2.699 21 Y HA 0.825 5.370 4.550 -0.008 0.000 0.326 21 Y C 0.418 175.972 175.900 -0.576 0.000 1.141 21 Y CA -1.546 56.305 58.100 -0.416 0.000 1.246 21 Y CB 0.907 39.266 38.460 -0.168 0.000 1.426 21 Y HN 0.089 nan 8.280 nan 0.000 0.559 22 F N 1.264 121.409 119.950 0.326 0.000 2.482 22 F HA 0.392 4.915 4.527 -0.006 0.000 0.331 22 F C -0.383 175.552 175.800 0.225 0.000 1.115 22 F CA -1.170 56.997 58.000 0.279 0.000 0.955 22 F CB 1.331 40.468 39.000 0.228 0.000 1.136 22 F HN 0.190 nan 8.300 nan 0.000 0.452 23 L N 4.961 126.395 121.223 0.352 0.000 2.416 23 L HA 0.516 4.852 4.340 -0.008 0.000 0.272 23 L C -0.114 176.838 176.870 0.136 0.000 1.161 23 L CA 0.026 54.978 54.840 0.187 0.000 0.845 23 L CB 0.529 42.601 42.059 0.023 0.000 1.119 23 L HN 0.790 nan 8.230 nan 0.000 0.464 24 R N 5.232 125.793 120.500 0.102 0.000 2.621 24 R HA 0.693 5.029 4.340 -0.008 0.000 0.292 24 R C -1.641 174.690 176.300 0.052 0.000 0.969 24 R CA -0.746 55.414 56.100 0.099 0.000 0.887 24 R CB 1.242 31.627 30.300 0.142 0.000 1.180 24 R HN 0.772 nan 8.270 nan 0.000 0.450 25 I N 5.452 126.049 120.570 0.046 0.000 2.312 25 I HA 0.243 4.409 4.170 -0.008 0.000 0.290 25 I C -0.090 176.012 176.117 -0.024 0.000 1.008 25 I CA -0.838 60.468 61.300 0.010 0.000 1.226 25 I CB 1.340 39.339 38.000 -0.000 0.000 1.371 25 I HN 0.488 nan 8.210 nan 0.000 0.468 26 L N 7.942 129.126 121.223 -0.065 0.000 2.439 26 L HA 0.321 4.656 4.340 -0.008 0.000 0.259 26 L C -1.394 175.369 176.870 -0.179 0.000 1.129 26 L CA -1.416 53.311 54.840 -0.187 0.000 0.803 26 L CB 0.614 42.599 42.059 -0.124 0.000 1.161 26 L HN 0.356 nan 8.230 nan 0.000 0.462 27 P HA -0.102 nan 4.420 nan 0.000 0.229 27 P C 0.353 177.613 177.300 -0.067 0.000 1.160 27 P CA 0.772 63.779 63.100 -0.155 0.000 0.777 27 P CB -0.002 31.592 31.700 -0.177 0.000 0.814 28 D N -0.605 119.757 120.400 -0.064 0.000 2.325 28 D HA 0.071 4.707 4.640 -0.008 0.000 0.234 28 D C 0.960 177.267 176.300 0.011 0.000 1.122 28 D CA -0.009 53.980 54.000 -0.019 0.000 0.850 28 D CB -0.985 39.804 40.800 -0.019 0.000 0.921 28 D HN 0.116 nan 8.370 nan 0.000 0.513 29 G N 0.118 108.927 108.800 0.015 0.000 2.256 29 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.272 29 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.272 29 G C -0.062 174.885 174.900 0.077 0.000 1.076 29 G CA 0.371 45.510 45.100 0.066 0.000 0.882 29 G HN 0.455 nan 8.290 nan 0.000 0.497 30 T N -0.992 113.582 114.554 0.033 0.000 2.861 30 T HA 0.733 5.078 4.350 -0.008 0.000 0.287 30 T C 0.322 175.037 174.700 0.025 0.000 1.003 30 T CA 0.373 62.497 62.100 0.039 0.000 0.977 30 T CB 1.850 70.728 68.868 0.017 0.000 0.996 30 T HN 1.471 nan 8.240 nan 0.000 0.448 31 V N 3.659 123.594 119.914 0.036 0.000 2.370 31 V HA 0.791 4.906 4.120 -0.008 0.000 0.283 31 V C -0.152 175.948 176.094 0.009 0.000 1.023 31 V CA -0.596 61.714 62.300 0.017 0.000 0.857 31 V CB 1.024 32.855 31.823 0.014 0.000 0.985 31 V HN 0.937 nan 8.190 nan 0.000 0.443 32 D N 3.596 123.997 120.400 0.002 0.000 2.812 32 D HA 0.691 5.326 4.640 -0.008 0.000 0.318 32 D C -0.041 176.242 176.300 -0.028 0.000 1.234 32 D CA 0.087 54.070 54.000 -0.028 0.000 0.989 32 D CB 1.789 42.569 40.800 -0.032 0.000 1.442 32 D HN 0.847 nan 8.370 nan 0.000 0.537 33 G N -2.277 106.449 108.800 -0.123 0.000 2.441 33 G HA2 0.693 4.648 3.960 -0.008 0.000 0.334 33 G HA3 0.693 4.648 3.960 -0.008 0.000 0.334 33 G C -0.763 174.189 174.900 0.087 0.000 1.161 33 G CA -0.003 45.036 45.100 -0.102 0.000 0.935 33 G HN 0.864 nan 8.290 nan 0.000 0.488 34 T N -0.143 114.597 114.554 0.309 0.000 2.993 34 T HA 0.572 4.917 4.350 -0.008 0.000 0.312 34 T C 0.427 175.372 174.700 0.408 0.000 1.115 34 T CA -0.643 61.657 62.100 0.333 0.000 1.027 34 T CB 1.464 70.493 68.868 0.268 0.000 1.116 34 T HN 0.326 nan 8.240 nan 0.000 0.464 35 K N 1.024 121.605 120.400 0.301 0.000 2.374 35 K HA 0.077 4.392 4.320 -0.008 0.000 0.196 35 K C -0.190 176.604 176.600 0.324 0.000 1.023 35 K CA -0.076 56.342 56.287 0.218 0.000 1.103 35 K CB 0.518 33.035 32.500 0.029 0.000 0.848 35 K HN 0.694 nan 8.250 nan 0.000 0.528 36 D N 1.794 122.369 120.400 0.292 0.000 2.422 36 D HA 0.010 4.645 4.640 -0.008 0.000 0.227 36 D C 0.841 177.236 176.300 0.158 0.000 1.190 36 D CA -0.032 54.086 54.000 0.197 0.000 0.905 36 D CB 0.524 41.401 40.800 0.130 0.000 1.034 36 D HN -0.182 nan 8.370 nan 0.000 0.507 37 R N 2.227 122.784 120.500 0.096 0.000 2.397 37 R HA -0.094 4.241 4.340 -0.008 0.000 0.213 37 R C 1.243 177.424 176.300 -0.199 0.000 1.102 37 R CA 0.694 56.635 56.100 -0.264 0.000 1.040 37 R CB -0.037 30.133 30.300 -0.217 0.000 0.844 37 R HN 0.466 nan 8.270 nan 0.000 0.478 38 S N -1.156 114.501 115.700 -0.073 0.000 2.506 38 S HA -0.029 4.436 4.470 -0.008 0.000 0.219 38 S C 0.519 175.084 174.600 -0.059 0.000 1.031 38 S CA -0.427 57.731 58.200 -0.069 0.000 0.911 38 S CB 0.203 63.382 63.200 -0.034 0.000 0.812 38 S HN 0.159 nan 8.310 nan 0.000 0.497 39 D N 1.878 122.270 120.400 -0.014 0.000 2.648 39 D HA 0.067 4.702 4.640 -0.008 0.000 0.229 39 D C 1.476 177.726 176.300 -0.083 0.000 1.119 39 D CA 1.159 55.156 54.000 -0.006 0.000 0.850 39 D CB 1.070 41.917 40.800 0.078 0.000 1.169 39 D HN 0.557 nan 8.370 nan 0.000 0.489 40 Q N 4.546 124.236 119.800 -0.184 0.000 2.061 40 Q HA -0.216 4.120 4.340 -0.008 0.000 0.204 40 Q C 1.925 177.743 176.000 -0.304 0.000 0.984 40 Q CA 1.702 57.326 55.803 -0.299 0.000 0.846 40 Q CB -0.921 27.523 28.738 -0.491 0.000 0.902 40 Q HN 0.746 nan 8.270 nan 0.000 0.421 41 H N 0.157 119.227 119.070 -0.000 0.000 2.560 41 H HA 0.009 4.561 4.556 -0.007 0.000 0.283 41 H C 2.051 177.384 175.328 0.009 0.000 1.028 41 H CA 1.243 57.293 56.048 0.003 0.000 1.221 41 H CB -0.305 29.466 29.762 0.014 0.000 1.363 41 H HN 0.821 nan 8.280 nan 0.000 0.594 42 I N 0.169 120.776 120.570 0.061 0.000 3.251 42 I HA -0.024 4.141 4.170 -0.008 0.000 0.277 42 I C 0.512 176.636 176.117 0.012 0.000 1.268 42 I CA 0.026 61.368 61.300 0.071 0.000 1.449 42 I CB -0.100 37.955 38.000 0.091 0.000 1.083 42 I HN 0.023 nan 8.210 nan 0.000 0.464 43 Q N 2.948 122.727 119.800 -0.035 0.000 2.314 43 Q HA 0.607 4.942 4.340 -0.008 0.000 0.257 43 Q C -1.145 174.835 176.000 -0.033 0.000 0.975 43 Q CA -0.550 55.224 55.803 -0.049 0.000 0.933 43 Q CB 1.396 30.087 28.738 -0.078 0.000 1.195 43 Q HN 0.451 nan 8.270 nan 0.000 0.426 44 L N 1.185 122.389 121.223 -0.031 0.000 2.322 44 L HA 0.428 4.763 4.340 -0.008 0.000 0.269 44 L C 0.066 176.910 176.870 -0.043 0.000 1.012 44 L CA -1.089 53.728 54.840 -0.039 0.000 0.815 44 L CB 1.618 43.645 42.059 -0.053 0.000 1.295 44 L HN 0.609 nan 8.230 nan 0.000 0.438 45 Q N 2.179 121.954 119.800 -0.042 0.000 2.503 45 Q HA 0.367 4.702 4.340 -0.008 0.000 0.227 45 Q C -1.251 174.714 176.000 -0.059 0.000 1.109 45 Q CA -0.569 55.214 55.803 -0.033 0.000 0.922 45 Q CB 1.118 29.850 28.738 -0.009 0.000 1.249 45 Q HN 0.524 nan 8.270 nan 0.000 0.530 46 L N 2.339 123.517 121.223 -0.075 0.000 2.331 46 L HA 0.479 4.814 4.340 -0.008 0.000 0.278 46 L C -0.561 176.210 176.870 -0.166 0.000 1.106 46 L CA 0.154 54.919 54.840 -0.125 0.000 0.824 46 L CB 1.157 43.173 42.059 -0.070 0.000 1.142 46 L HN 0.605 nan 8.230 nan 0.000 0.443 47 A N 3.838 126.436 122.820 -0.370 0.000 2.486 47 A HA 0.859 5.175 4.320 -0.008 0.000 0.300 47 A C -0.778 176.626 177.584 -0.299 0.000 1.048 47 A CA -0.346 51.472 52.037 -0.365 0.000 0.696 47 A CB 1.332 19.953 19.000 -0.632 0.000 1.278 47 A HN 0.821 nan 8.150 nan 0.000 0.405 48 A N 0.330 123.074 122.820 -0.127 0.000 2.371 48 A HA 0.579 4.894 4.320 -0.008 0.000 0.257 48 A C 0.657 178.237 177.584 -0.006 0.000 1.089 48 A CA -0.012 52.001 52.037 -0.041 0.000 0.794 48 A CB 0.410 19.401 19.000 -0.015 0.000 1.029 48 A HN 0.837 nan 8.150 nan 0.000 0.488 49 E N 0.226 120.467 120.200 0.068 0.000 2.332 49 E HA 0.289 4.634 4.350 -0.008 0.000 0.202 49 E C 1.051 177.693 176.600 0.069 0.000 0.877 49 E CA 1.182 57.657 56.400 0.125 0.000 0.979 49 E CB 0.759 30.584 29.700 0.208 0.000 0.969 49 E HN 0.917 nan 8.360 nan 0.000 0.495 50 S N 0.048 115.780 115.700 0.054 0.000 3.287 50 S HA 0.482 4.947 4.470 -0.008 0.000 0.324 50 S C -0.799 173.818 174.600 0.028 0.000 1.205 50 S CA -0.567 57.652 58.200 0.032 0.000 1.020 50 S CB 0.378 63.594 63.200 0.026 0.000 1.398 50 S HN -0.078 nan 8.310 nan 0.000 0.679 51 I N 2.533 123.116 120.570 0.021 0.000 2.406 51 I HA 0.455 4.620 4.170 -0.008 0.000 0.293 51 I C 1.462 177.597 176.117 0.029 0.000 1.101 51 I CA 0.685 61.997 61.300 0.020 0.000 1.334 51 I CB -0.626 37.381 38.000 0.012 0.000 1.421 51 I HN 1.329 nan 8.210 nan 0.000 0.513 52 G N 4.444 113.267 108.800 0.038 0.000 2.160 52 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.244 52 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.244 52 G C 0.103 175.050 174.900 0.080 0.000 1.022 52 G CA 0.200 45.330 45.100 0.050 0.000 0.741 52 G HN 0.614 nan 8.290 nan 0.000 0.508 53 E N -1.328 118.927 120.200 0.093 0.000 2.369 53 E HA 0.807 5.152 4.350 -0.008 0.000 0.270 53 E C -1.099 175.595 176.600 0.156 0.000 0.909 53 E CA -0.892 55.588 56.400 0.133 0.000 0.775 53 E CB 2.774 32.533 29.700 0.098 0.000 1.270 53 E HN 0.448 nan 8.360 nan 0.000 0.445 54 V N 2.317 122.367 119.914 0.228 0.000 3.167 54 V HA 0.381 4.496 4.120 -0.008 0.000 0.293 54 V C -2.007 174.241 176.094 0.257 0.000 1.379 54 V CA -0.672 61.730 62.300 0.170 0.000 1.019 54 V CB 2.052 33.989 31.823 0.189 0.000 1.115 54 V HN 0.675 nan 8.190 nan 0.000 0.442 55 Y N 3.047 123.465 120.300 0.197 0.000 2.326 55 Y HA 0.847 5.392 4.550 -0.008 0.000 0.329 55 Y C -0.850 175.152 175.900 0.169 0.000 0.973 55 Y CA -1.593 56.655 58.100 0.246 0.000 1.162 55 Y CB 0.924 39.544 38.460 0.267 0.000 1.147 55 Y HN 0.406 nan 8.280 nan 0.000 0.456 56 I N 4.856 125.562 120.570 0.228 0.000 2.441 56 I HA 0.316 4.481 4.170 -0.008 0.000 0.287 56 I C 0.007 176.226 176.117 0.169 0.000 1.049 56 I CA 0.050 61.379 61.300 0.048 0.000 1.381 56 I CB 0.991 38.893 38.000 -0.164 0.000 1.409 56 I HN 0.698 nan 8.210 nan 0.000 0.523 57 K N 3.409 123.842 120.400 0.056 0.000 2.375 57 K HA 0.503 4.818 4.320 -0.008 0.000 0.249 57 K C -0.712 175.831 176.600 -0.095 0.000 0.942 57 K CA -0.600 55.634 56.287 -0.088 0.000 0.806 57 K CB 1.791 34.235 32.500 -0.094 0.000 1.227 57 K HN 0.452 nan 8.250 nan 0.000 0.430 58 S N 1.781 117.404 115.700 -0.128 0.000 2.409 58 S HA 0.027 4.493 4.470 -0.008 0.000 0.308 58 S C 1.132 175.698 174.600 -0.056 0.000 1.080 58 S CA -0.104 58.062 58.200 -0.057 0.000 1.081 58 S CB 0.017 63.204 63.200 -0.021 0.000 1.009 58 S HN 0.753 nan 8.310 nan 0.000 0.502 59 T N 2.279 116.807 114.554 -0.044 0.000 2.848 59 T HA -0.125 4.220 4.350 -0.008 0.000 0.269 59 T C 1.195 175.875 174.700 -0.033 0.000 1.081 59 T CA 1.287 63.361 62.100 -0.044 0.000 1.125 59 T CB -0.160 68.681 68.868 -0.045 0.000 0.848 59 T HN 0.628 nan 8.240 nan 0.000 0.503 60 E N 1.004 121.199 120.200 -0.008 0.000 2.065 60 E HA 0.010 4.355 4.350 -0.008 0.000 0.191 60 E C 2.570 179.193 176.600 0.038 0.000 0.960 60 E CA 1.676 58.084 56.400 0.013 0.000 0.824 60 E CB -0.612 29.102 29.700 0.023 0.000 0.793 60 E HN 0.759 nan 8.360 nan 0.000 0.459 61 T N -2.047 112.541 114.554 0.057 0.000 3.107 61 T HA 0.207 4.553 4.350 -0.008 0.000 0.249 61 T C 1.440 176.127 174.700 -0.021 0.000 1.096 61 T CA 0.991 63.109 62.100 0.030 0.000 1.012 61 T CB 0.170 69.056 68.868 0.031 0.000 0.977 61 T HN 0.291 nan 8.240 nan 0.000 0.527 62 G N 1.145 109.906 108.800 -0.066 0.000 2.175 62 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.265 62 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.265 62 G C -0.045 174.712 174.900 -0.240 0.000 0.979 62 G CA 0.620 45.634 45.100 -0.143 0.000 0.663 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -1.354 118.351 119.800 -0.158 0.000 2.316 63 Q HA 0.718 5.053 4.340 -0.008 0.000 0.215 63 Q C -0.204 175.659 176.000 -0.228 0.000 1.020 63 Q CA -0.244 55.502 55.803 -0.096 0.000 0.970 63 Q CB 0.658 29.399 28.738 0.005 0.000 1.187 63 Q HN 0.278 nan 8.270 nan 0.000 0.546 64 F N -0.095 119.843 119.950 -0.019 0.000 2.579 64 F HA 0.407 4.930 4.527 -0.006 0.000 0.324 64 F C -0.174 175.590 175.800 -0.060 0.000 1.058 64 F CA -0.899 57.093 58.000 -0.013 0.000 0.944 64 F CB 1.088 40.066 39.000 -0.036 0.000 1.245 64 F HN 0.256 nan 8.300 nan 0.000 0.477 65 L N 2.040 123.394 121.223 0.218 0.000 2.395 65 L HA 0.767 5.103 4.340 -0.008 0.000 0.269 65 L C -0.408 176.535 176.870 0.121 0.000 1.133 65 L CA -0.207 54.691 54.840 0.097 0.000 0.812 65 L CB 1.149 43.245 42.059 0.061 0.000 1.125 65 L HN 0.842 nan 8.230 nan 0.000 0.452 66 A N 5.299 128.045 122.820 -0.122 0.000 2.612 66 A HA 0.630 4.945 4.320 -0.008 0.000 0.293 66 A C -1.382 176.188 177.584 -0.024 0.000 1.075 66 A CA -0.643 51.268 52.037 -0.209 0.000 0.680 66 A CB 1.984 20.555 19.000 -0.714 0.000 1.279 66 A HN 0.688 nan 8.150 nan 0.000 0.411 67 M N 1.339 121.070 119.600 0.219 0.000 2.465 67 M HA 0.305 4.781 4.480 -0.008 0.000 0.316 67 M C -0.746 175.838 176.300 0.473 0.000 1.121 67 M CA -0.731 54.805 55.300 0.392 0.000 0.934 67 M CB 1.794 34.605 32.600 0.351 0.000 1.692 67 M HN 0.932 nan 8.290 nan 0.000 0.444 68 D N 0.956 121.583 120.400 0.377 0.000 2.274 68 D HA 0.107 4.743 4.640 -0.008 0.000 0.256 68 D C 0.891 177.322 176.300 0.218 0.000 1.274 68 D CA 0.541 54.657 54.000 0.192 0.000 0.998 68 D CB 0.720 41.564 40.800 0.074 0.000 1.139 68 D HN 0.575 nan 8.370 nan 0.000 0.540 69 T N -0.502 114.151 114.554 0.165 0.000 3.044 69 T HA 0.036 4.381 4.350 -0.008 0.000 0.250 69 T C 0.348 175.201 174.700 0.256 0.000 1.081 69 T CA 0.146 62.387 62.100 0.235 0.000 1.040 69 T CB 0.193 69.158 68.868 0.162 0.000 0.962 69 T HN 0.225 nan 8.240 nan 0.000 0.506 70 D N 0.961 121.443 120.400 0.137 0.000 2.369 70 D HA 0.261 4.896 4.640 -0.008 0.000 0.211 70 D C 1.384 177.545 176.300 -0.232 0.000 1.077 70 D CA 0.264 54.285 54.000 0.035 0.000 0.842 70 D CB 0.427 41.219 40.800 -0.014 0.000 0.947 70 D HN 0.438 nan 8.370 nan 0.000 0.509 71 G N 1.682 110.383 108.800 -0.165 0.000 2.255 71 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.239 71 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.239 71 G C -0.362 174.447 174.900 -0.151 0.000 1.083 71 G CA -0.142 44.699 45.100 -0.433 0.000 0.826 71 G HN 0.270 nan 8.290 nan 0.000 0.493 72 L N 0.365 121.601 121.223 0.021 0.000 2.287 72 L HA 0.838 5.174 4.340 -0.008 0.000 0.287 72 L C 0.124 177.135 176.870 0.236 0.000 1.022 72 L CA -1.346 53.542 54.840 0.080 0.000 0.814 72 L CB 1.192 43.280 42.059 0.049 0.000 1.217 72 L HN 0.087 nan 8.230 nan 0.000 0.420 73 L N 7.054 128.390 121.223 0.187 0.000 2.418 73 L HA 0.320 4.656 4.340 -0.008 0.000 0.274 73 L C -0.608 176.416 176.870 0.256 0.000 1.135 73 L CA 0.623 55.590 54.840 0.212 0.000 0.870 73 L CB 0.013 42.144 42.059 0.121 0.000 1.154 73 L HN 0.703 nan 8.230 nan 0.000 0.462 74 Y N 1.236 121.599 120.300 0.105 0.000 2.609 74 Y HA 0.797 5.343 4.550 -0.007 0.000 0.342 74 Y C 0.162 176.121 175.900 0.098 0.000 1.058 74 Y CA -2.098 56.049 58.100 0.078 0.000 1.055 74 Y CB 1.160 39.658 38.460 0.063 0.000 1.292 74 Y HN 0.458 nan 8.280 nan 0.000 0.476 75 G N 1.415 110.250 108.800 0.058 0.000 2.546 75 G HA2 0.388 4.343 3.960 -0.008 0.000 0.320 75 G HA3 0.388 4.343 3.960 -0.008 0.000 0.320 75 G C -0.562 174.381 174.900 0.071 0.000 0.984 75 G CA -0.316 44.782 45.100 -0.004 0.000 1.183 75 G HN 0.814 nan 8.290 nan 0.000 0.443 76 S N 1.952 117.613 115.700 -0.065 0.000 2.548 76 S HA 0.126 4.591 4.470 -0.008 0.000 0.277 76 S C 1.133 175.865 174.600 0.221 0.000 1.315 76 S CA -0.397 57.900 58.200 0.162 0.000 1.050 76 S CB 1.548 64.807 63.200 0.098 0.000 0.918 76 S HN 0.509 nan 8.310 nan 0.000 0.497 77 Q N 2.704 122.626 119.800 0.202 0.000 2.302 77 Q HA 0.148 4.483 4.340 -0.008 0.000 0.202 77 Q C 1.098 177.225 176.000 0.212 0.000 0.936 77 Q CA 1.251 57.166 55.803 0.187 0.000 0.886 77 Q CB -0.380 28.431 28.738 0.121 0.000 0.986 77 Q HN 0.980 nan 8.270 nan 0.000 0.487 78 T N 1.837 116.476 114.554 0.142 0.000 2.925 78 T HA 0.517 4.862 4.350 -0.008 0.000 0.285 78 T C -2.579 172.051 174.700 -0.117 0.000 1.021 78 T CA -2.072 60.062 62.100 0.057 0.000 1.042 78 T CB 1.342 70.225 68.868 0.024 0.000 1.037 78 T HN -0.199 nan 8.240 nan 0.000 0.481 79 P HA 0.348 nan 4.420 nan 0.000 0.297 79 P C -1.261 175.795 177.300 -0.407 0.000 1.331 79 P CA -0.393 62.265 63.100 -0.736 0.000 0.803 79 P CB 0.712 31.880 31.700 -0.887 0.000 0.929 80 N N 0.376 118.866 118.700 -0.350 0.000 3.387 80 N HA 0.209 4.945 4.740 -0.008 0.000 0.322 80 N C 0.813 176.209 175.510 -0.190 0.000 1.588 80 N CA -0.832 52.096 53.050 -0.203 0.000 0.778 80 N CB 0.503 38.926 38.487 -0.108 0.000 1.883 80 N HN 0.131 nan 8.380 nan 0.000 0.628 81 E N -0.501 119.620 120.200 -0.132 0.000 2.204 81 E HA -0.155 4.191 4.350 -0.008 0.000 0.194 81 E C 0.699 177.211 176.600 -0.148 0.000 0.989 81 E CA 1.135 57.455 56.400 -0.133 0.000 0.824 81 E CB 0.001 29.632 29.700 -0.114 0.000 0.756 81 E HN 0.578 nan 8.360 nan 0.000 0.477 82 E N -0.304 119.838 120.200 -0.096 0.000 2.204 82 E HA -0.195 4.151 4.350 -0.008 0.000 0.195 82 E C 2.062 178.541 176.600 -0.202 0.000 0.990 82 E CA 0.933 57.289 56.400 -0.073 0.000 0.821 82 E CB -0.188 29.579 29.700 0.112 0.000 0.750 82 E HN 0.404 nan 8.360 nan 0.000 0.477 83 C N 1.091 120.281 119.300 -0.184 0.000 2.422 83 C HA 0.003 4.458 4.460 -0.008 0.000 0.286 83 C C 1.441 176.377 174.990 -0.090 0.000 1.412 83 C CA -0.080 58.859 59.018 -0.133 0.000 1.786 83 C CB -1.017 26.557 27.740 -0.278 0.000 1.835 83 C HN 0.242 nan 8.230 nan 0.000 0.533 84 L N -0.224 120.861 121.223 -0.230 0.000 2.399 84 L HA 0.480 4.816 4.340 -0.008 0.000 0.266 84 L C -0.363 176.225 176.870 -0.470 0.000 1.114 84 L CA -0.003 54.754 54.840 -0.137 0.000 0.804 84 L CB 0.620 42.633 42.059 -0.078 0.000 1.146 84 L HN 0.103 nan 8.230 nan 0.000 0.451 85 F N 1.218 121.246 119.950 0.129 0.000 2.650 85 F HA 0.503 5.025 4.527 -0.008 0.000 0.320 85 F C -0.777 175.122 175.800 0.166 0.000 1.091 85 F CA -0.724 57.374 58.000 0.163 0.000 0.962 85 F CB 1.592 40.720 39.000 0.213 0.000 1.363 85 F HN 0.022 nan 8.300 nan 0.000 0.482 86 L N 1.747 123.208 121.223 0.398 0.000 2.353 86 L HA 0.352 4.688 4.340 -0.008 0.000 0.270 86 L C -0.074 176.920 176.870 0.207 0.000 1.003 86 L CA -0.635 54.345 54.840 0.233 0.000 0.862 86 L CB 0.982 43.119 42.059 0.130 0.000 1.221 86 L HN 0.543 nan 8.230 nan 0.000 0.430 87 E N 3.256 123.548 120.200 0.154 0.000 2.438 87 E HA 0.215 4.561 4.350 -0.008 0.000 0.261 87 E C -0.165 176.390 176.600 -0.074 0.000 1.103 87 E CA 0.161 56.513 56.400 -0.080 0.000 0.959 87 E CB 0.623 30.323 29.700 -0.001 0.000 0.958 87 E HN 0.307 nan 8.360 nan 0.000 0.447 88 R N 3.467 123.876 120.500 -0.151 0.000 2.745 88 R HA 0.141 4.477 4.340 -0.008 0.000 0.290 88 R C -1.528 174.762 176.300 -0.016 0.000 1.260 88 R CA -0.664 55.416 56.100 -0.033 0.000 1.045 88 R CB 0.602 30.924 30.300 0.037 0.000 1.257 88 R HN 0.539 nan 8.270 nan 0.000 0.400 89 L N 2.830 124.055 121.223 0.004 0.000 2.485 89 L HA 0.170 4.505 4.340 -0.008 0.000 0.275 89 L C 0.068 176.984 176.870 0.076 0.000 1.207 89 L CA 0.706 55.567 54.840 0.036 0.000 0.855 89 L CB 0.553 42.633 42.059 0.035 0.000 1.114 89 L HN 0.501 nan 8.230 nan 0.000 0.485 90 E N 2.016 122.286 120.200 0.117 0.000 2.285 90 E HA 0.448 4.793 4.350 -0.008 0.000 0.254 90 E C 0.593 177.274 176.600 0.134 0.000 1.011 90 E CA 0.441 56.935 56.400 0.157 0.000 0.873 90 E CB 1.389 31.203 29.700 0.190 0.000 1.229 90 E HN 0.572 nan 8.360 nan 0.000 0.422 91 E N 0.090 120.370 120.200 0.133 0.000 2.482 91 E HA -0.102 4.243 4.350 -0.008 0.000 0.196 91 E C 0.626 177.282 176.600 0.093 0.000 1.047 91 E CA 1.329 57.788 56.400 0.098 0.000 0.869 91 E CB -1.094 28.659 29.700 0.087 0.000 0.836 91 E HN 0.534 nan 8.360 nan 0.000 0.520 92 N N -2.199 116.575 118.700 0.124 0.000 2.214 92 N HA 0.368 5.103 4.740 -0.008 0.000 0.214 92 N C 1.309 176.959 175.510 0.235 0.000 1.132 92 N CA 0.278 53.418 53.050 0.151 0.000 0.856 92 N CB 1.198 39.758 38.487 0.122 0.000 1.020 92 N HN 0.377 nan 8.380 nan 0.000 0.509 93 G N -0.963 107.946 108.800 0.180 0.000 2.157 93 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.248 93 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.248 93 G C -0.388 174.588 174.900 0.128 0.000 0.979 93 G CA 0.065 45.239 45.100 0.124 0.000 0.650 93 G HN 0.334 nan 8.290 nan 0.000 0.529 94 Y N 0.014 120.349 120.300 0.058 0.000 2.518 94 Y HA 0.709 5.255 4.550 -0.007 0.000 0.332 94 Y C 0.739 176.682 175.900 0.072 0.000 1.276 94 Y CA -0.992 57.156 58.100 0.080 0.000 1.418 94 Y CB 0.895 39.394 38.460 0.065 0.000 1.527 94 Y HN 0.082 nan 8.280 nan 0.000 0.549 95 N N -0.701 118.182 118.700 0.306 0.000 2.319 95 N HA 0.448 5.183 4.740 -0.008 0.000 0.305 95 N C -1.161 174.403 175.510 0.089 0.000 1.103 95 N CA -0.514 52.593 53.050 0.095 0.000 0.815 95 N CB 1.670 40.175 38.487 0.030 0.000 1.288 95 N HN 0.623 nan 8.380 nan 0.000 0.493 96 T N -1.592 112.931 114.554 -0.052 0.000 2.924 96 T HA 0.606 4.951 4.350 -0.008 0.000 0.291 96 T C -1.140 173.514 174.700 -0.077 0.000 1.045 96 T CA -0.523 61.659 62.100 0.136 0.000 1.015 96 T CB 1.025 70.057 68.868 0.274 0.000 1.103 96 T HN 0.292 nan 8.240 nan 0.000 0.496 97 Y N 0.528 121.080 120.300 0.420 0.000 2.488 97 Y HA 0.516 5.062 4.550 -0.008 0.000 0.330 97 Y C -0.376 175.800 175.900 0.461 0.000 1.013 97 Y CA -1.118 57.172 58.100 0.317 0.000 1.304 97 Y CB 0.721 39.198 38.460 0.028 0.000 1.098 97 Y HN 0.560 nan 8.280 nan 0.000 0.498 98 I N 1.887 122.744 120.570 0.479 0.000 2.474 98 I HA 0.128 4.294 4.170 -0.008 0.000 0.287 98 I C 0.755 177.099 176.117 0.378 0.000 1.048 98 I CA 0.045 61.508 61.300 0.272 0.000 1.383 98 I CB 1.177 39.167 38.000 -0.017 0.000 1.412 98 I HN 0.511 nan 8.210 nan 0.000 0.531 99 S N 5.237 121.148 115.700 0.353 0.000 2.558 99 S HA -0.019 4.447 4.470 -0.008 0.000 0.288 99 S C 1.238 175.792 174.600 -0.076 0.000 1.318 99 S CA -0.031 58.227 58.200 0.096 0.000 1.056 99 S CB 0.440 63.787 63.200 0.245 0.000 0.853 99 S HN 0.751 nan 8.310 nan 0.000 0.505 100 K N 2.694 122.955 120.400 -0.232 0.000 2.076 100 K HA 0.033 4.348 4.320 -0.008 0.000 0.204 100 K C 1.728 178.178 176.600 -0.250 0.000 1.051 100 K CA 0.632 56.807 56.287 -0.186 0.000 0.949 100 K CB -0.149 32.247 32.500 -0.173 0.000 0.726 100 K HN 0.418 nan 8.250 nan 0.000 0.443 101 K N 0.336 120.553 120.400 -0.304 0.000 2.362 101 K HA -0.090 4.225 4.320 -0.008 0.000 0.200 101 K C 0.514 176.556 176.600 -0.931 0.000 1.046 101 K CA 1.109 57.092 56.287 -0.508 0.000 0.952 101 K CB 0.042 32.269 32.500 -0.455 0.000 0.753 101 K HN 0.401 nan 8.250 nan 0.000 0.466 102 H N -1.710 117.159 119.070 -0.335 0.000 2.567 102 H HA 0.273 4.825 4.556 -0.008 0.000 0.267 102 H C 1.161 176.179 175.328 -0.518 0.000 1.148 102 H CA 0.309 56.014 56.048 -0.572 0.000 1.031 102 H CB 0.623 29.800 29.762 -0.975 0.000 1.691 102 H HN 0.040 nan 8.280 nan 0.000 0.588 103 A N 1.294 123.898 122.820 -0.361 0.000 1.948 103 A HA -0.250 4.066 4.320 -0.008 0.000 0.220 103 A C 2.289 179.552 177.584 -0.536 0.000 1.177 103 A CA 2.246 54.066 52.037 -0.361 0.000 0.636 103 A CB -0.565 18.285 19.000 -0.249 0.000 0.815 103 A HN 0.551 nan 8.150 nan 0.000 0.449 104 E N 0.357 120.295 120.200 -0.437 0.000 2.511 104 E HA -0.041 4.304 4.350 -0.008 0.000 0.196 104 E C 1.316 177.664 176.600 -0.420 0.000 1.066 104 E CA 1.104 57.260 56.400 -0.406 0.000 0.871 104 E CB -0.739 28.823 29.700 -0.231 0.000 0.863 104 E HN 0.873 nan 8.360 nan 0.000 0.520 105 K N -0.892 119.219 120.400 -0.482 0.000 2.438 105 K HA 0.210 4.525 4.320 -0.008 0.000 0.205 105 K C -0.625 175.881 176.600 -0.155 0.000 1.033 105 K CA -0.293 55.836 56.287 -0.264 0.000 1.089 105 K CB -0.185 32.114 32.500 -0.335 0.000 0.857 105 K HN 0.370 nan 8.250 nan 0.000 0.522 106 H N 0.414 119.390 119.070 -0.157 0.000 2.496 106 H HA -0.161 4.390 4.556 -0.008 0.000 0.323 106 H C -0.954 174.292 175.328 -0.136 0.000 1.054 106 H CA 0.527 56.413 56.048 -0.270 0.000 1.095 106 H CB -1.603 27.987 29.762 -0.286 0.000 1.595 106 H HN 0.308 nan 8.280 nan 0.000 0.388 107 W N 1.258 122.441 121.300 -0.196 0.000 2.315 107 W HA 0.429 5.084 4.660 -0.008 0.000 0.316 107 W C 0.184 176.664 176.519 -0.064 0.000 1.211 107 W CA -0.439 56.877 57.345 -0.048 0.000 1.201 107 W CB 0.026 29.508 29.460 0.037 0.000 1.184 107 W HN 0.138 nan 8.180 nan 0.000 0.544 108 F N 1.003 121.209 119.950 0.427 0.000 2.523 108 F HA 0.458 4.980 4.527 -0.008 0.000 0.329 108 F C 0.270 176.268 175.800 0.330 0.000 1.061 108 F CA -1.290 56.939 58.000 0.381 0.000 0.967 108 F CB 0.692 39.892 39.000 0.332 0.000 1.218 108 F HN -0.272 nan 8.300 nan 0.000 0.480 109 V N 1.608 121.841 119.914 0.532 0.000 2.508 109 V HA 0.620 4.735 4.120 -0.008 0.000 0.281 109 V C 0.291 176.638 176.094 0.421 0.000 1.041 109 V CA 0.052 62.526 62.300 0.291 0.000 1.016 109 V CB 0.560 32.349 31.823 -0.056 0.000 0.984 109 V HN 0.867 nan 8.190 nan 0.000 0.478 110 G N 4.763 113.762 108.800 0.332 0.000 2.766 110 G HA2 0.589 4.544 3.960 -0.008 0.000 0.297 110 G HA3 0.589 4.544 3.960 -0.008 0.000 0.297 110 G C -1.606 173.404 174.900 0.183 0.000 1.431 110 G CA -0.717 44.573 45.100 0.317 0.000 1.042 110 G HN 0.572 nan 8.290 nan 0.000 0.542 111 L N 2.125 123.417 121.223 0.114 0.000 2.296 111 L HA 0.440 4.776 4.340 -0.008 0.000 0.286 111 L C 0.694 177.501 176.870 -0.105 0.000 1.023 111 L CA -0.937 53.891 54.840 -0.021 0.000 0.812 111 L CB 1.815 43.842 42.059 -0.053 0.000 1.223 111 L HN 0.426 nan 8.230 nan 0.000 0.421 112 K N 1.463 121.793 120.400 -0.116 0.000 2.156 112 K HA 0.130 4.446 4.320 -0.008 0.000 0.242 112 K C 1.238 177.784 176.600 -0.089 0.000 1.033 112 K CA 0.183 56.413 56.287 -0.095 0.000 0.878 112 K CB 0.374 32.827 32.500 -0.078 0.000 1.057 112 K HN 0.609 nan 8.250 nan 0.000 0.505 113 K N 1.305 121.692 120.400 -0.022 0.000 2.148 113 K HA -0.136 4.179 4.320 -0.008 0.000 0.204 113 K C 1.342 178.035 176.600 0.155 0.000 1.050 113 K CA 2.027 58.358 56.287 0.073 0.000 0.942 113 K CB -0.979 31.535 32.500 0.025 0.000 0.724 113 K HN 0.780 nan 8.250 nan 0.000 0.446 114 N N -0.728 117.993 118.700 0.034 0.000 2.461 114 N HA 0.130 4.865 4.740 -0.008 0.000 0.188 114 N C 1.372 176.847 175.510 -0.058 0.000 1.134 114 N CA 1.312 54.387 53.050 0.042 0.000 0.878 114 N CB 0.361 38.847 38.487 -0.001 0.000 0.972 114 N HN 0.635 nan 8.380 nan 0.000 0.456 115 G N -1.095 107.480 108.800 -0.376 0.000 2.399 115 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.216 115 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.216 115 G C 0.504 175.168 174.900 -0.394 0.000 1.096 115 G CA 0.303 44.965 45.100 -0.729 0.000 0.650 115 G HN 0.797 nan 8.290 nan 0.000 0.512 116 R N 1.422 121.800 120.500 -0.203 0.000 2.538 116 R HA 0.647 4.982 4.340 -0.008 0.000 0.282 116 R C 1.336 177.571 176.300 -0.109 0.000 1.009 116 R CA 1.400 57.427 56.100 -0.121 0.000 1.063 116 R CB -0.664 29.593 30.300 -0.072 0.000 0.945 116 R HN 2.243 nan 8.270 nan 0.000 0.414 117 S N 1.060 116.718 115.700 -0.069 0.000 2.564 117 S HA 0.080 4.546 4.470 -0.008 0.000 0.263 117 S C 0.275 174.867 174.600 -0.012 0.000 1.378 117 S CA 0.444 58.629 58.200 -0.025 0.000 0.996 117 S CB 0.487 63.690 63.200 0.006 0.000 0.881 117 S HN 0.793 nan 8.310 nan 0.000 0.555 118 K N -0.440 119.973 120.400 0.022 0.000 2.238 118 K HA 0.641 4.957 4.320 -0.008 0.000 0.239 118 K C -1.329 175.270 176.600 -0.001 0.000 0.987 118 K CA -0.924 55.370 56.287 0.011 0.000 0.857 118 K CB 1.117 33.638 32.500 0.035 0.000 1.154 118 K HN 0.530 nan 8.250 nan 0.000 0.439 119 L N 2.345 123.536 121.223 -0.052 0.000 2.265 119 L HA 0.298 4.633 4.340 -0.008 0.000 0.289 119 L C 1.148 177.855 176.870 -0.272 0.000 1.033 119 L CA 0.595 55.352 54.840 -0.138 0.000 0.814 119 L CB 1.154 43.124 42.059 -0.149 0.000 1.203 119 L HN 0.918 nan 8.230 nan 0.000 0.423 120 G N 5.715 114.283 108.800 -0.386 0.000 2.884 120 G HA2 -0.329 3.627 3.960 -0.008 0.000 0.262 120 G HA3 -0.329 3.627 3.960 -0.008 0.000 0.262 120 G C -1.130 173.137 174.900 -1.056 0.000 1.107 120 G CA 1.393 46.018 45.100 -0.791 0.000 0.739 120 G HN 0.634 nan 8.290 nan 0.000 0.663 121 P HA 0.112 nan 4.420 nan 0.000 0.236 121 P C 1.244 178.453 177.300 -0.152 0.000 1.177 121 P CA 0.663 63.429 63.100 -0.558 0.000 0.773 121 P CB 0.215 31.702 31.700 -0.355 0.000 0.878 122 R N -1.218 119.195 120.500 -0.146 0.000 2.466 122 R HA 0.241 4.576 4.340 -0.008 0.000 0.279 122 R C 0.498 176.823 176.300 0.041 0.000 0.976 122 R CA 0.120 56.201 56.100 -0.033 0.000 1.081 122 R CB -0.016 30.250 30.300 -0.057 0.000 1.215 122 R HN 0.044 nan 8.270 nan 0.000 0.546 123 T N -0.187 114.432 114.554 0.108 0.000 2.944 123 T HA 0.346 4.691 4.350 -0.008 0.000 0.284 123 T C -1.254 173.707 174.700 0.435 0.000 1.010 123 T CA -0.274 61.979 62.100 0.256 0.000 1.025 123 T CB 1.213 70.298 68.868 0.362 0.000 1.079 123 T HN 0.306 nan 8.240 nan 0.000 0.516 124 H N -0.076 119.166 119.070 0.287 0.000 3.043 124 H HA 0.336 4.887 4.556 -0.008 0.000 0.317 124 H C -1.570 173.872 175.328 0.189 0.000 1.321 124 H CA -0.744 55.496 56.048 0.319 0.000 1.243 124 H CB 0.513 30.377 29.762 0.169 0.000 1.924 124 H HN 0.472 nan 8.280 nan 0.000 0.527 125 F N 3.277 123.207 119.950 -0.032 0.000 2.571 125 F HA 0.369 4.891 4.527 -0.008 0.000 0.384 125 F C 1.360 177.184 175.800 0.040 0.000 1.058 125 F CA 1.845 59.797 58.000 -0.079 0.000 1.200 125 F CB 0.042 38.995 39.000 -0.078 0.000 1.077 125 F HN 0.825 nan 8.300 nan 0.000 0.558 126 G N 3.925 112.111 108.800 -1.024 0.000 2.184 126 G HA2 -0.189 3.767 3.960 -0.008 0.000 0.206 126 G HA3 -0.189 3.767 3.960 -0.008 0.000 0.206 126 G C 0.081 174.757 174.900 -0.373 0.000 0.995 126 G CA -0.135 44.551 45.100 -0.690 0.000 0.651 126 G HN 0.639 nan 8.290 nan 0.000 0.511 127 Q N -0.383 119.238 119.800 -0.298 0.000 2.212 127 Q HA 0.659 4.995 4.340 -0.008 0.000 0.238 127 Q C 1.077 176.920 176.000 -0.262 0.000 0.955 127 Q CA -0.516 55.158 55.803 -0.214 0.000 0.906 127 Q CB 1.156 29.815 28.738 -0.130 0.000 1.215 127 Q HN 0.114 nan 8.270 nan 0.000 0.478 128 K N 0.560 120.822 120.400 -0.230 0.000 2.217 128 K HA -0.079 4.237 4.320 -0.008 0.000 0.202 128 K C 1.761 178.175 176.600 -0.309 0.000 1.051 128 K CA 1.168 57.290 56.287 -0.275 0.000 0.952 128 K CB -0.107 32.253 32.500 -0.232 0.000 0.736 128 K HN 0.681 nan 8.250 nan 0.000 0.453 129 A N 1.149 123.826 122.820 -0.238 0.000 1.933 129 A HA -0.128 4.187 4.320 -0.008 0.000 0.218 129 A C 1.935 179.348 177.584 -0.285 0.000 1.175 129 A CA 1.528 53.422 52.037 -0.237 0.000 0.628 129 A CB -0.776 18.157 19.000 -0.112 0.000 0.814 129 A HN 0.470 nan 8.150 nan 0.000 0.444 130 I N -2.597 117.838 120.570 -0.225 0.000 3.550 130 I HA 0.233 4.398 4.170 -0.008 0.000 0.295 130 I C -0.176 175.872 176.117 -0.114 0.000 1.291 130 I CA 0.196 61.424 61.300 -0.120 0.000 1.298 130 I CB -0.245 37.538 38.000 -0.361 0.000 1.026 130 I HN 0.020 nan 8.210 nan 0.000 0.491 131 L N 1.878 122.880 121.223 -0.369 0.000 2.262 131 L HA 0.503 4.839 4.340 -0.008 0.000 0.288 131 L C -0.995 175.684 176.870 -0.319 0.000 1.035 131 L CA -0.272 54.413 54.840 -0.258 0.000 0.820 131 L CB 0.569 42.376 42.059 -0.420 0.000 1.204 131 L HN 0.024 nan 8.230 nan 0.000 0.424 132 F N 3.545 123.685 119.950 0.316 0.000 2.522 132 F HA 0.525 5.048 4.527 -0.008 0.000 0.324 132 F C -0.215 175.892 175.800 0.511 0.000 1.077 132 F CA -0.792 57.449 58.000 0.402 0.000 0.944 132 F CB 2.070 41.277 39.000 0.346 0.000 1.175 132 F HN 0.204 nan 8.300 nan 0.000 0.468 133 L N 5.825 127.412 121.223 0.607 0.000 2.318 133 L HA 0.612 4.947 4.340 -0.008 0.000 0.277 133 L C -2.599 174.426 176.870 0.258 0.000 1.008 133 L CA -2.156 52.785 54.840 0.167 0.000 0.846 133 L CB 0.996 42.894 42.059 -0.268 0.000 1.220 133 L HN 0.195 nan 8.230 nan 0.000 0.423 134 P HA 0.108 nan 4.420 nan 0.000 0.264 134 P C -1.120 176.250 177.300 0.116 0.000 1.193 134 P CA 0.009 63.214 63.100 0.176 0.000 0.763 134 P CB 0.692 32.480 31.700 0.146 0.000 0.810 135 L N 5.496 126.791 121.223 0.121 0.000 2.327 135 L HA 0.686 5.022 4.340 -0.008 0.000 0.258 135 L C -2.487 174.397 176.870 0.024 0.000 1.024 135 L CA -2.571 52.309 54.840 0.066 0.000 0.825 135 L CB 1.713 43.833 42.059 0.102 0.000 1.386 135 L HN 0.208 nan 8.230 nan 0.000 0.417 136 P HA 0.317 nan 4.420 nan 0.000 0.292 136 P C 0.900 178.167 177.300 -0.056 0.000 1.283 136 P CA -0.544 62.540 63.100 -0.027 0.000 0.835 136 P CB 1.170 32.854 31.700 -0.026 0.000 1.017 137 V N 0.398 120.270 119.914 -0.070 0.000 2.324 137 V HA -0.229 3.886 4.120 -0.008 0.000 0.250 137 V C 1.652 177.689 176.094 -0.096 0.000 1.060 137 V CA 2.263 64.501 62.300 -0.104 0.000 1.042 137 V CB -2.230 29.536 31.823 -0.096 0.000 0.650 137 V HN 0.703 nan 8.190 nan 0.000 0.450 138 S N 0.000 115.659 115.700 -0.069 0.000 2.498 138 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 138 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 138 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517