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 1azz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGVEAVPN SWPHQAALFI XDDMYFcGGS LISPEWILTA AHcMDGFVDV DATA SEQUENCE VXLGAHNIRE DEATQVTIQS TDFTVHENYN SFVISNDIAV IRLPVPVTLT DATA SEQUENCE AAIATVGLPS XTDVGXVGTV VTPTGWGLPS DSALGISDVL RQVDVPIMSN DATA SEQUENCE ADcDAVYXGI VTDGNIcIDS TGKGTcNGDS GGPLNYNGLX XXXTYGITSF DATA SEQUENCE GAAGcEAGYP DAFTRVTYFL DWIQTQTGIT P 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 17 V N 4.333 124.258 119.914 0.018 0.000 2.532 17 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 17 V C 1.113 177.220 176.094 0.022 0.000 1.041 17 V CA 0.751 63.064 62.300 0.021 0.000 0.926 17 V CB 1.713 33.552 31.823 0.027 0.000 0.992 17 V HN 1.100 nan 8.190 nan 0.000 0.457 18 G N 3.800 112.613 108.800 0.021 0.000 2.305 18 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.287 18 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.287 18 G C 0.386 175.300 174.900 0.022 0.000 1.036 18 G CA 0.509 45.622 45.100 0.021 0.000 0.887 18 G HN 1.358 nan 8.290 nan 0.000 0.505 19 G N -2.357 106.456 108.800 0.021 0.000 3.251 19 G HA2 0.850 4.810 3.960 -0.000 0.000 0.248 19 G HA3 0.850 4.810 3.960 -0.000 0.000 0.248 19 G C -0.610 174.307 174.900 0.029 0.000 1.320 19 G CA 0.040 45.155 45.100 0.025 0.000 0.982 19 G HN 1.148 nan 8.290 nan 0.000 0.575 20 V N -0.999 118.938 119.914 0.039 0.000 3.126 20 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 20 V C -0.566 175.564 176.094 0.059 0.000 1.138 20 V CA -0.891 61.438 62.300 0.049 0.000 1.034 20 V CB 1.970 33.826 31.823 0.055 0.000 1.075 20 V HN 0.860 nan 8.190 nan 0.000 0.442 21 E N 1.943 122.186 120.200 0.073 0.000 2.331 21 E HA 0.597 4.947 4.350 -0.000 0.000 0.272 21 E C -0.234 176.454 176.600 0.147 0.000 1.036 21 E CA -0.234 56.229 56.400 0.104 0.000 0.864 21 E CB 1.508 31.282 29.700 0.125 0.000 1.035 21 E HN 0.934 nan 8.360 nan 0.000 0.408 22 A N 3.438 126.387 122.820 0.214 0.000 2.371 22 A HA 0.247 4.567 4.320 -0.000 0.000 0.257 22 A C -0.197 177.464 177.584 0.129 0.000 1.089 22 A CA -0.613 51.570 52.037 0.243 0.000 0.794 22 A CB 0.738 19.970 19.000 0.387 0.000 1.029 22 A HN 0.512 nan 8.150 nan 0.000 0.488 23 V N 3.858 123.765 119.914 -0.011 0.000 2.599 23 V HA 0.063 4.183 4.120 -0.000 0.000 0.300 23 V C -1.915 174.043 176.094 -0.225 0.000 1.034 23 V CA -0.466 61.761 62.300 -0.122 0.000 1.115 23 V CB 0.424 32.165 31.823 -0.136 0.000 0.934 23 V HN 0.752 nan 8.190 nan 0.000 0.485 24 P HA 0.061 nan 4.420 nan 0.000 0.262 24 P C 0.369 177.571 177.300 -0.163 0.000 1.182 24 P CA 0.512 63.317 63.100 -0.493 0.000 0.761 24 P CB -0.000 31.427 31.700 -0.455 0.000 0.795 25 N N -0.110 118.574 118.700 -0.026 0.000 2.708 25 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 25 N C 0.671 176.154 175.510 -0.045 0.000 1.123 25 N CA 1.019 54.086 53.050 0.028 0.000 0.739 25 N CB -1.687 36.814 38.487 0.024 0.000 1.113 25 N HN 0.454 nan 8.380 nan 0.000 0.561 26 S N -2.055 113.556 115.700 -0.149 0.000 2.489 26 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 26 S C 0.283 174.599 174.600 -0.473 0.000 0.995 26 S CA 0.280 58.261 58.200 -0.365 0.000 0.934 26 S CB -0.163 62.712 63.200 -0.542 0.000 0.771 26 S HN 0.477 nan 8.310 nan 0.000 0.522 27 W N 2.791 124.080 121.300 -0.019 0.000 2.149 27 W HA 0.441 5.101 4.660 -0.000 0.000 0.291 27 W C -2.155 174.284 176.519 -0.132 0.000 0.875 27 W CA -2.185 55.112 57.345 -0.080 0.000 1.885 27 W CB 0.992 30.342 29.460 -0.184 0.000 2.062 27 W HN 0.111 nan 8.180 nan 0.000 0.391 28 P HA -0.189 nan 4.420 nan 0.000 0.234 28 P C 0.868 178.261 177.300 0.154 0.000 1.167 28 P CA 1.393 64.574 63.100 0.135 0.000 0.763 28 P CB 0.122 31.894 31.700 0.120 0.000 0.835 29 H N -2.435 116.748 119.070 0.188 0.000 2.553 29 H HA 0.245 4.800 4.556 -0.000 0.000 0.265 29 H C 1.019 176.447 175.328 0.167 0.000 0.964 29 H CA -0.383 55.761 56.048 0.160 0.000 1.156 29 H CB -0.630 29.220 29.762 0.146 0.000 1.411 29 H HN -0.016 nan 8.280 nan 0.000 0.558 30 Q N 1.790 121.461 119.800 -0.216 0.000 2.297 30 Q HA 0.438 4.778 4.340 -0.000 0.000 0.267 30 Q C -0.799 175.312 176.000 0.185 0.000 1.006 30 Q CA -0.023 55.743 55.803 -0.062 0.000 0.896 30 Q CB 0.759 29.417 28.738 -0.133 0.000 1.186 30 Q HN 0.566 nan 8.270 nan 0.000 0.392 31 A N 3.228 126.163 122.820 0.191 0.000 2.340 31 A HA 0.868 5.188 4.320 -0.000 0.000 0.331 31 A C -1.027 176.658 177.584 0.168 0.000 1.140 31 A CA -0.273 51.870 52.037 0.177 0.000 0.801 31 A CB 1.373 20.426 19.000 0.088 0.000 1.234 31 A HN 0.869 nan 8.150 nan 0.000 0.469 32 A N 1.669 124.494 122.820 0.008 0.000 2.304 32 A HA 0.686 5.006 4.320 -0.000 0.000 0.323 32 A C -0.708 176.616 177.584 -0.435 0.000 1.195 32 A CA -0.367 51.478 52.037 -0.320 0.000 0.826 32 A CB 0.204 18.981 19.000 -0.372 0.000 1.184 32 A HN 0.783 nan 8.150 nan 0.000 0.496 33 L N 2.231 122.962 121.223 -0.819 0.000 2.333 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.280 33 L C -1.380 175.054 176.870 -0.727 0.000 1.004 33 L CA -0.256 54.262 54.840 -0.537 0.000 0.820 33 L CB 1.541 43.355 42.059 -0.409 0.000 1.247 33 L HN 0.667 nan 8.230 nan 0.000 0.416 34 F N 4.165 124.029 119.950 -0.145 0.000 2.313 34 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 34 F C 0.548 176.269 175.800 -0.131 0.000 1.109 34 F CA -0.603 57.368 58.000 -0.048 0.000 1.132 34 F CB 0.714 39.735 39.000 0.034 0.000 1.291 34 F HN 0.204 nan 8.300 nan 0.000 0.496 38 D N 0.079 120.432 120.400 -0.078 0.000 3.061 38 D HA -0.236 4.404 4.640 -0.000 0.000 0.220 38 D C 1.243 177.491 176.300 -0.086 0.000 1.184 38 D CA 1.207 55.233 54.000 0.043 0.000 0.922 38 D CB -0.381 40.498 40.800 0.130 0.000 1.119 38 D HN 0.462 nan 8.370 nan 0.000 0.400 39 M N -1.978 117.453 119.600 -0.282 0.000 2.447 39 M HA 0.031 4.511 4.480 -0.000 0.000 0.255 39 M C -0.117 175.791 176.300 -0.653 0.000 1.289 39 M CA 0.401 55.366 55.300 -0.559 0.000 1.128 39 M CB 0.836 32.839 32.600 -0.994 0.000 1.540 39 M HN -0.144 nan 8.290 nan 0.000 0.557 40 Y N -0.949 119.363 120.300 0.020 0.000 2.562 40 Y HA 0.581 5.131 4.550 -0.000 0.000 0.343 40 Y C -0.980 174.937 175.900 0.030 0.000 1.025 40 Y CA -1.726 56.385 58.100 0.018 0.000 1.082 40 Y CB 1.176 39.608 38.460 -0.046 0.000 1.264 40 Y HN -0.087 nan 8.280 nan 0.000 0.478 41 F N 1.208 121.179 119.950 0.034 0.000 2.556 41 F HA 0.753 5.280 4.527 -0.000 0.000 0.314 41 F C -1.060 174.674 175.800 -0.110 0.000 1.106 41 F CA -0.887 57.015 58.000 -0.164 0.000 0.911 41 F CB 1.118 39.997 39.000 -0.202 0.000 1.190 41 F HN 0.627 nan 8.300 nan 0.000 0.448 42 c N 2.482 120.589 118.600 -0.821 0.000 3.318 42 c HA 0.874 5.444 4.570 -0.000 0.000 0.322 42 c C 0.330 173.954 174.090 -0.777 0.000 1.398 42 c CA -0.640 55.366 56.329 -0.539 0.000 1.339 42 c CB 1.508 43.794 42.510 -0.372 0.000 1.668 42 c HN 1.105 nan 8.230 nan 0.000 0.462 43 G N -0.334 108.258 108.800 -0.346 0.000 2.521 43 G HA2 0.808 4.767 3.960 -0.000 0.000 0.323 43 G HA3 0.808 4.767 3.960 -0.000 0.000 0.323 43 G C -0.407 174.413 174.900 -0.133 0.000 1.211 43 G CA 0.131 45.125 45.100 -0.176 0.000 0.979 43 G HN 1.336 nan 8.290 nan 0.000 0.490 44 G N -1.727 107.052 108.800 -0.034 0.000 2.600 44 G HA2 0.532 4.491 3.960 -0.000 0.000 0.293 44 G HA3 0.532 4.491 3.960 -0.000 0.000 0.293 44 G C -1.447 173.501 174.900 0.081 0.000 1.408 44 G CA -0.298 44.803 45.100 0.001 0.000 0.782 44 G HN 0.817 nan 8.290 nan 0.000 0.482 45 S N -0.073 115.697 115.700 0.117 0.000 2.594 45 S HA 0.433 4.903 4.470 -0.000 0.000 0.296 45 S C -0.361 174.352 174.600 0.188 0.000 1.124 45 S CA -0.522 57.799 58.200 0.202 0.000 1.011 45 S CB 1.403 64.731 63.200 0.214 0.000 1.016 45 S HN 0.559 nan 8.310 nan 0.000 0.485 46 L N 5.460 126.809 121.223 0.210 0.000 2.530 46 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 46 L C 0.896 177.870 176.870 0.173 0.000 1.141 46 L CA 0.245 55.196 54.840 0.183 0.000 0.905 46 L CB 0.174 42.337 42.059 0.174 0.000 1.202 46 L HN 0.812 nan 8.230 nan 0.000 0.473 47 I N 0.640 121.311 120.570 0.168 0.000 3.854 47 I HA 0.169 4.339 4.170 -0.000 0.000 0.312 47 I C 0.601 176.803 176.117 0.142 0.000 1.273 47 I CA -0.064 61.314 61.300 0.130 0.000 1.298 47 I CB 0.438 38.503 38.000 0.109 0.000 1.071 47 I HN 0.540 nan 8.210 nan 0.000 0.428 48 S N -0.113 115.700 115.700 0.188 0.000 2.588 48 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 48 S C -2.358 172.320 174.600 0.130 0.000 1.157 48 S CA -0.956 57.343 58.200 0.166 0.000 0.824 48 S CB 1.372 64.710 63.200 0.230 0.000 1.126 48 S HN -0.149 nan 8.310 nan 0.000 0.464 49 P HA -0.148 nan 4.420 nan 0.000 0.219 49 P C 0.545 177.831 177.300 -0.022 0.000 1.144 49 P CA 1.485 64.606 63.100 0.036 0.000 0.806 49 P CB 0.018 31.733 31.700 0.025 0.000 0.771 50 E N -2.748 117.405 120.200 -0.079 0.000 2.511 50 E HA 0.057 4.406 4.350 -0.000 0.000 0.209 50 E C -0.073 176.228 176.600 -0.500 0.000 0.986 50 E CA -0.063 56.143 56.400 -0.323 0.000 0.974 50 E CB 0.189 29.586 29.700 -0.505 0.000 1.030 50 E HN 0.298 nan 8.360 nan 0.000 0.490 51 W N 1.044 122.366 121.300 0.037 0.000 2.785 51 W HA 0.431 5.091 4.660 -0.000 0.000 0.333 51 W C -0.495 176.056 176.519 0.053 0.000 1.062 51 W CA -0.745 56.625 57.345 0.042 0.000 1.233 51 W CB 1.260 30.736 29.460 0.027 0.000 1.413 51 W HN -0.207 nan 8.180 nan 0.000 0.489 52 I N 4.312 125.079 120.570 0.327 0.000 2.412 52 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 52 I C -0.518 175.728 176.117 0.216 0.000 0.987 52 I CA -1.186 60.242 61.300 0.213 0.000 1.180 52 I CB 1.214 39.297 38.000 0.138 0.000 1.340 52 I HN 0.222 nan 8.210 nan 0.000 0.455 53 L N 6.121 127.436 121.223 0.154 0.000 2.295 53 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 53 L C -0.018 176.886 176.870 0.057 0.000 1.035 53 L CA 0.689 55.599 54.840 0.115 0.000 0.806 53 L CB 1.506 43.626 42.059 0.101 0.000 1.214 53 L HN 0.799 nan 8.230 nan 0.000 0.426 54 T N 2.913 117.471 114.554 0.007 0.000 2.626 54 T HA 0.836 5.186 4.350 -0.000 0.000 0.299 54 T C -1.325 173.287 174.700 -0.147 0.000 1.181 54 T CA 0.001 62.055 62.100 -0.077 0.000 1.053 54 T CB 1.032 69.830 68.868 -0.116 0.000 1.566 54 T HN 0.872 nan 8.240 nan 0.000 0.486 55 A N 0.255 122.918 122.820 -0.262 0.000 2.303 55 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 55 A C 1.360 178.672 177.584 -0.453 0.000 1.149 55 A CA 0.231 52.053 52.037 -0.360 0.000 0.822 55 A CB 0.554 19.247 19.000 -0.512 0.000 1.131 55 A HN 1.141 nan 8.150 nan 0.000 0.493 56 A N 0.876 123.397 122.820 -0.498 0.000 1.898 56 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 56 A C 1.827 179.015 177.584 -0.659 0.000 1.181 56 A CA 1.723 53.363 52.037 -0.662 0.000 0.620 56 A CB -1.144 17.176 19.000 -1.134 0.000 0.819 56 A HN 1.103 nan 8.150 nan 0.000 0.442 57 H N -1.169 117.581 119.070 -0.533 0.000 2.457 57 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 57 H C 1.964 177.141 175.328 -0.251 0.000 1.092 57 H CA 1.624 57.515 56.048 -0.261 0.000 1.309 57 H CB -0.901 28.804 29.762 -0.095 0.000 1.382 57 H HN 0.433 nan 8.280 nan 0.000 0.535 58 c N 0.946 119.186 118.600 -0.600 0.000 2.457 58 c HA 0.006 4.576 4.570 -0.000 0.000 0.278 58 c C 2.729 176.599 174.090 -0.368 0.000 1.309 58 c CA 0.480 56.542 56.329 -0.445 0.000 1.735 58 c CB -0.511 41.713 42.510 -0.476 0.000 1.992 58 c HN 0.534 nan 8.230 nan 0.000 0.493 59 M N -0.056 119.309 119.600 -0.391 0.000 2.510 59 M HA 0.070 4.550 4.480 -0.000 0.000 0.256 59 M C 1.296 177.444 176.300 -0.252 0.000 1.132 59 M CA 0.722 55.758 55.300 -0.440 0.000 1.105 59 M CB -1.579 30.747 32.600 -0.457 0.000 1.375 59 M HN 0.193 nan 8.290 nan 0.000 0.477 60 D N 1.077 121.382 120.400 -0.157 0.000 2.434 60 D HA -0.145 4.495 4.640 -0.000 0.000 0.217 60 D C 1.596 177.937 176.300 0.067 0.000 0.979 60 D CA 1.256 55.251 54.000 -0.009 0.000 1.015 60 D CB -0.077 40.748 40.800 0.042 0.000 0.845 60 D HN 0.472 nan 8.370 nan 0.000 0.496 61 G N -1.350 107.574 108.800 0.206 0.000 2.692 61 G HA2 0.290 4.250 3.960 -0.000 0.000 0.209 61 G HA3 0.290 4.250 3.960 -0.000 0.000 0.209 61 G C 0.291 175.474 174.900 0.472 0.000 1.166 61 G CA 0.368 45.664 45.100 0.328 0.000 0.844 61 G HN 0.299 nan 8.290 nan 0.000 0.596 62 F N -1.181 118.920 119.950 0.251 0.000 2.643 62 F HA 0.815 5.342 4.527 -0.000 0.000 0.314 62 F C -1.293 174.603 175.800 0.161 0.000 1.096 62 F CA -1.968 56.183 58.000 0.251 0.000 0.953 62 F CB 1.701 40.787 39.000 0.144 0.000 1.345 62 F HN 0.000 nan 8.300 nan 0.000 0.468 63 V N 1.054 121.094 119.914 0.209 0.000 2.760 63 V HA 0.408 4.527 4.120 -0.000 0.000 0.309 63 V C -1.542 174.685 176.094 0.222 0.000 1.077 63 V CA -0.664 61.669 62.300 0.056 0.000 0.910 63 V CB 1.828 33.637 31.823 -0.023 0.000 1.008 63 V HN 0.716 nan 8.190 nan 0.000 0.424 64 D N 2.905 123.443 120.400 0.230 0.000 2.392 64 D HA 0.391 5.031 4.640 -0.000 0.000 0.228 64 D C -0.226 176.204 176.300 0.216 0.000 1.074 64 D CA 0.008 54.149 54.000 0.235 0.000 0.838 64 D CB 1.949 42.892 40.800 0.239 0.000 1.067 64 D HN 0.501 nan 8.370 nan 0.000 0.511 65 V N 2.135 122.133 119.914 0.140 0.000 2.407 65 V HA 0.582 4.702 4.120 -0.000 0.000 0.278 65 V C -0.280 175.883 176.094 0.115 0.000 1.037 65 V CA -0.186 62.173 62.300 0.097 0.000 0.900 65 V CB 1.094 32.953 31.823 0.061 0.000 0.983 65 V HN 0.213 nan 8.190 nan 0.000 0.459 69 G N 0.967 109.862 108.800 0.158 0.000 2.273 69 G HA2 0.027 3.987 3.960 -0.000 0.000 0.280 69 G HA3 0.027 3.987 3.960 -0.000 0.000 0.280 69 G C -0.007 175.008 174.900 0.191 0.000 1.047 69 G CA 0.429 45.623 45.100 0.157 0.000 0.869 69 G HN 1.032 nan 8.290 nan 0.000 0.502 70 A N -1.174 121.809 122.820 0.271 0.000 2.312 70 A HA 0.842 5.162 4.320 -0.000 0.000 0.328 70 A C 0.463 178.355 177.584 0.513 0.000 1.158 70 A CA 0.518 52.743 52.037 0.313 0.000 0.821 70 A CB 1.232 20.353 19.000 0.201 0.000 1.170 70 A HN 0.805 nan 8.150 nan 0.000 0.490 71 H N 1.394 120.668 119.070 0.339 0.000 2.317 71 H HA 0.216 4.771 4.556 -0.000 0.000 0.291 71 H C 0.289 175.887 175.328 0.450 0.000 0.999 71 H CA 0.852 57.123 56.048 0.372 0.000 1.336 71 H CB 0.374 30.259 29.762 0.205 0.000 1.485 71 H HN 0.572 nan 8.280 nan 0.000 0.597 72 N N 1.555 120.392 118.700 0.227 0.000 2.439 72 N HA 0.054 4.794 4.740 -0.000 0.000 0.249 72 N C 1.077 176.625 175.510 0.064 0.000 1.003 72 N CA -0.039 53.084 53.050 0.122 0.000 0.942 72 N CB 0.604 39.154 38.487 0.106 0.000 1.115 72 N HN 0.594 nan 8.380 nan 0.000 0.505 73 I N 0.964 121.496 120.570 -0.062 0.000 3.001 73 I HA -0.011 4.159 4.170 -0.000 0.000 0.268 73 I C 1.447 177.518 176.117 -0.077 0.000 1.267 73 I CA 0.431 61.632 61.300 -0.165 0.000 1.472 73 I CB 0.048 37.810 38.000 -0.397 0.000 1.089 73 I HN 0.128 nan 8.210 nan 0.000 0.468 74 R N 1.685 122.154 120.500 -0.051 0.000 2.140 74 R HA 0.244 4.584 4.340 -0.000 0.000 0.213 74 R C 0.739 177.023 176.300 -0.027 0.000 1.059 74 R CA 0.465 56.539 56.100 -0.043 0.000 1.000 74 R CB -0.471 29.811 30.300 -0.030 0.000 0.910 74 R HN 0.567 nan 8.270 nan 0.000 0.455 75 E N 0.637 120.837 120.200 0.000 0.000 2.376 75 E HA 0.055 4.405 4.350 -0.000 0.000 0.254 75 E C -0.804 175.801 176.600 0.009 0.000 1.213 75 E CA -0.229 56.178 56.400 0.012 0.000 0.945 75 E CB 0.495 30.218 29.700 0.038 0.000 1.057 75 E HN -0.107 nan 8.360 nan 0.000 0.479 76 D N 0.600 121.007 120.400 0.012 0.000 2.472 76 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 76 D C -1.231 175.086 176.300 0.027 0.000 1.088 76 D CA -0.178 53.828 54.000 0.010 0.000 0.882 76 D CB 0.474 41.273 40.800 -0.001 0.000 1.037 76 D HN 0.187 nan 8.370 nan 0.000 0.520 77 E N 1.628 121.854 120.200 0.043 0.000 2.248 77 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 77 E C 0.667 177.295 176.600 0.048 0.000 1.008 77 E CA -0.788 55.646 56.400 0.057 0.000 0.856 77 E CB 1.601 31.354 29.700 0.088 0.000 1.120 77 E HN 0.444 nan 8.360 nan 0.000 0.397 78 A N 1.493 124.340 122.820 0.044 0.000 2.019 78 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 78 A C 2.028 179.637 177.584 0.041 0.000 1.164 78 A CA 2.000 54.058 52.037 0.036 0.000 0.644 78 A CB -0.837 18.181 19.000 0.030 0.000 0.805 78 A HN 0.714 nan 8.150 nan 0.000 0.449 79 T N -2.253 112.334 114.554 0.054 0.000 3.067 79 T HA 0.084 4.434 4.350 -0.000 0.000 0.261 79 T C 0.842 175.582 174.700 0.067 0.000 1.110 79 T CA 0.183 62.319 62.100 0.061 0.000 1.113 79 T CB -0.225 68.687 68.868 0.072 0.000 0.917 79 T HN 0.551 nan 8.240 nan 0.000 0.499 80 Q N 0.950 120.790 119.800 0.067 0.000 2.352 80 Q HA 0.531 4.871 4.340 -0.000 0.000 0.260 80 Q C -1.016 175.014 176.000 0.049 0.000 0.976 80 Q CA -0.369 55.474 55.803 0.067 0.000 0.881 80 Q CB 1.876 30.649 28.738 0.059 0.000 1.235 80 Q HN 0.260 nan 8.270 nan 0.000 0.419 81 V N 2.081 122.027 119.914 0.053 0.000 2.709 81 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 81 V C -1.092 175.029 176.094 0.045 0.000 1.062 81 V CA -0.313 62.011 62.300 0.040 0.000 0.901 81 V CB 2.557 34.404 31.823 0.040 0.000 1.003 81 V HN 0.788 nan 8.190 nan 0.000 0.425 82 T N 7.999 122.573 114.554 0.033 0.000 2.771 82 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 82 T C -0.565 174.160 174.700 0.041 0.000 0.982 82 T CA -0.068 62.056 62.100 0.041 0.000 0.978 82 T CB 1.003 69.877 68.868 0.010 0.000 0.930 82 T HN 0.769 nan 8.240 nan 0.000 0.447 83 I N 2.674 123.278 120.570 0.058 0.000 2.569 83 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 83 I C -0.835 175.328 176.117 0.077 0.000 1.088 83 I CA -0.778 60.551 61.300 0.049 0.000 1.047 83 I CB 2.105 40.125 38.000 0.034 0.000 1.237 83 I HN 0.534 nan 8.210 nan 0.000 0.421 84 Q N 4.925 124.772 119.800 0.078 0.000 2.230 84 Q HA 0.545 4.885 4.340 -0.000 0.000 0.253 84 Q C -1.262 174.812 176.000 0.124 0.000 0.919 84 Q CA -0.382 55.500 55.803 0.131 0.000 0.908 84 Q CB 1.638 30.445 28.738 0.116 0.000 1.245 84 Q HN 0.721 nan 8.270 nan 0.000 0.437 85 S N 0.829 116.642 115.700 0.187 0.000 2.549 85 S HA 0.504 4.974 4.470 -0.000 0.000 0.280 85 S C -0.401 174.365 174.600 0.277 0.000 1.109 85 S CA -0.241 58.062 58.200 0.171 0.000 0.905 85 S CB 1.681 64.975 63.200 0.156 0.000 1.081 85 S HN 0.747 nan 8.310 nan 0.000 0.477 86 T N -0.409 114.233 114.554 0.147 0.000 3.145 86 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 86 T C -0.560 173.899 174.700 -0.402 0.000 1.003 86 T CA -0.326 61.802 62.100 0.047 0.000 0.901 86 T CB -0.045 68.850 68.868 0.045 0.000 1.112 86 T HN 0.447 nan 8.240 nan 0.000 0.535 87 D N 1.524 121.789 120.400 -0.226 0.000 2.453 87 D HA 0.513 5.153 4.640 -0.000 0.000 0.238 87 D C -0.985 175.281 176.300 -0.056 0.000 1.088 87 D CA -0.876 52.965 54.000 -0.264 0.000 0.854 87 D CB 0.369 41.105 40.800 -0.106 0.000 1.076 87 D HN 0.363 nan 8.370 nan 0.000 0.533 88 F N -0.069 119.949 119.950 0.113 0.000 2.619 88 F HA 0.600 5.127 4.527 -0.000 0.000 0.308 88 F C -0.578 175.312 175.800 0.150 0.000 1.097 88 F CA -1.060 57.027 58.000 0.146 0.000 0.953 88 F CB 1.599 40.656 39.000 0.094 0.000 1.287 88 F HN -0.110 nan 8.300 nan 0.000 0.446 89 T N 2.568 117.357 114.554 0.391 0.000 2.809 89 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 89 T C -0.496 174.425 174.700 0.367 0.000 0.992 89 T CA -0.725 61.567 62.100 0.319 0.000 0.957 89 T CB 1.420 70.433 68.868 0.241 0.000 0.942 89 T HN 0.756 nan 8.240 nan 0.000 0.439 90 V N 1.310 121.393 119.914 0.283 0.000 2.644 90 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 90 V C 0.647 176.859 176.094 0.197 0.000 1.053 90 V CA -0.971 61.422 62.300 0.156 0.000 0.987 90 V CB 0.858 32.712 31.823 0.050 0.000 1.006 90 V HN 0.863 nan 8.190 nan 0.000 0.472 91 H N 2.183 121.155 119.070 -0.162 0.000 3.125 91 H HA -0.006 4.550 4.556 -0.000 0.000 0.310 91 H C 0.905 176.249 175.328 0.026 0.000 0.980 91 H CA 0.896 56.758 56.048 -0.309 0.000 1.422 91 H CB 1.074 30.443 29.762 -0.656 0.000 1.432 91 H HN 0.938 nan 8.280 nan 0.000 0.577 92 E N 3.306 123.496 120.200 -0.016 0.000 2.204 92 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 92 E C 1.297 177.990 176.600 0.155 0.000 0.990 92 E CA 1.037 57.489 56.400 0.087 0.000 0.821 92 E CB 0.078 29.814 29.700 0.060 0.000 0.750 92 E HN 0.489 nan 8.360 nan 0.000 0.477 93 N N -0.188 118.692 118.700 0.300 0.000 2.276 93 N HA -0.056 4.684 4.740 -0.000 0.000 0.212 93 N C -0.927 174.741 175.510 0.264 0.000 1.127 93 N CA -0.268 52.969 53.050 0.312 0.000 0.834 93 N CB -0.106 38.592 38.487 0.352 0.000 1.014 93 N HN 0.088 nan 8.380 nan 0.000 0.491 94 Y N 1.388 121.771 120.300 0.138 0.000 2.632 94 Y HA 0.178 4.728 4.550 -0.000 0.000 0.329 94 Y C -0.222 175.702 175.900 0.039 0.000 1.174 94 Y CA -0.170 57.947 58.100 0.029 0.000 1.469 94 Y CB 0.077 38.544 38.460 0.012 0.000 1.242 94 Y HN 0.013 nan 8.280 nan 0.000 0.540 95 N N 3.579 121.939 118.700 -0.567 0.000 2.626 95 N HA 0.107 4.847 4.740 -0.000 0.000 0.249 95 N C 0.168 175.249 175.510 -0.715 0.000 1.021 95 N CA 0.160 52.907 53.050 -0.506 0.000 0.886 95 N CB 0.937 39.318 38.487 -0.178 0.000 1.149 95 N HN 0.681 nan 8.380 nan 0.000 0.517 96 S N 2.436 117.627 115.700 -0.849 0.000 2.442 96 S HA -0.122 4.347 4.470 -0.000 0.000 0.236 96 S C 1.662 176.131 174.600 -0.218 0.000 1.007 96 S CA 0.252 58.157 58.200 -0.492 0.000 0.965 96 S CB -0.456 62.617 63.200 -0.211 0.000 0.773 96 S HN 0.517 nan 8.310 nan 0.000 0.504 97 F N 1.831 121.629 119.950 -0.253 0.000 2.171 97 F HA 0.091 4.618 4.527 -0.000 0.000 0.300 97 F C 1.928 177.614 175.800 -0.190 0.000 1.090 97 F CA 1.125 59.017 58.000 -0.181 0.000 1.293 97 F CB -0.051 38.863 39.000 -0.143 0.000 1.013 97 F HN 0.198 nan 8.300 nan 0.000 0.486 98 V N 0.984 120.793 119.914 -0.175 0.000 3.253 98 V HA 0.251 4.371 4.120 -0.000 0.000 0.320 98 V C 0.464 176.419 176.094 -0.231 0.000 1.442 98 V CA -0.057 62.107 62.300 -0.228 0.000 1.097 98 V CB -0.675 31.128 31.823 -0.032 0.000 1.008 98 V HN 0.275 nan 8.190 nan 0.000 0.463 99 I N 1.437 121.872 120.570 -0.226 0.000 6.313 99 I HA -0.214 3.956 4.170 -0.000 0.000 0.126 99 I C 0.398 176.533 176.117 0.031 0.000 1.598 99 I CA 0.813 62.054 61.300 -0.099 0.000 2.457 99 I CB -1.956 35.944 38.000 -0.166 0.000 3.027 99 I HN 0.519 nan 8.210 nan 0.000 0.280 100 S N 0.523 116.222 115.700 -0.002 0.000 2.593 100 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 100 S C 0.490 175.147 174.600 0.095 0.000 1.112 100 S CA -0.363 57.874 58.200 0.062 0.000 1.043 100 S CB 1.751 64.972 63.200 0.035 0.000 1.054 100 S HN 0.558 nan 8.310 nan 0.000 0.516 101 N N 0.077 118.813 118.700 0.059 0.000 2.705 101 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 101 N C -1.426 173.929 175.510 -0.258 0.000 1.008 101 N CA 0.663 53.581 53.050 -0.219 0.000 0.742 101 N CB -1.020 37.273 38.487 -0.323 0.000 0.906 101 N HN 0.759 nan 8.380 nan 0.000 0.541 102 D N 1.405 121.709 120.400 -0.160 0.000 2.517 102 D HA 0.443 5.083 4.640 -0.000 0.000 0.220 102 D C -0.518 175.564 176.300 -0.363 0.000 1.158 102 D CA -0.060 53.855 54.000 -0.142 0.000 0.992 102 D CB 0.136 40.985 40.800 0.082 0.000 1.058 102 D HN 0.471 nan 8.370 nan 0.000 0.516 103 I N 1.297 121.571 120.570 -0.494 0.000 2.722 103 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 103 I C -1.860 174.056 176.117 -0.336 0.000 1.267 103 I CA -0.458 60.572 61.300 -0.450 0.000 1.036 103 I CB 1.591 39.170 38.000 -0.702 0.000 1.281 103 I HN 0.307 nan 8.210 nan 0.000 0.423 104 A N 5.721 128.469 122.820 -0.121 0.000 2.569 104 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 104 A C -2.009 175.691 177.584 0.194 0.000 1.136 104 A CA -0.602 51.479 52.037 0.072 0.000 0.710 104 A CB 2.134 21.114 19.000 -0.034 0.000 1.303 104 A HN 0.535 nan 8.150 nan 0.000 0.413 105 V N 0.821 120.911 119.914 0.294 0.000 2.789 105 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 105 V C -1.205 175.132 176.094 0.405 0.000 1.073 105 V CA -0.439 62.039 62.300 0.296 0.000 0.921 105 V CB 1.813 33.727 31.823 0.152 0.000 1.009 105 V HN 0.711 nan 8.190 nan 0.000 0.426 106 I N 4.909 125.742 120.570 0.437 0.000 2.465 106 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 106 I C -0.077 176.212 176.117 0.286 0.000 1.014 106 I CA -0.609 60.918 61.300 0.378 0.000 1.093 106 I CB 1.850 39.988 38.000 0.231 0.000 1.267 106 I HN 0.452 nan 8.210 nan 0.000 0.431 107 R N 6.316 126.835 120.500 0.031 0.000 2.254 107 R HA 0.541 4.881 4.340 -0.000 0.000 0.318 107 R C -0.969 175.160 176.300 -0.285 0.000 1.031 107 R CA -0.608 55.158 56.100 -0.558 0.000 0.905 107 R CB 0.832 30.698 30.300 -0.724 0.000 1.050 107 R HN 0.599 nan 8.270 nan 0.000 0.456 108 L N 7.094 128.129 121.223 -0.313 0.000 2.397 108 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 108 L C -1.391 175.377 176.870 -0.171 0.000 1.148 108 L CA -1.813 52.930 54.840 -0.161 0.000 0.825 108 L CB 1.086 43.070 42.059 -0.125 0.000 1.117 108 L HN 0.518 nan 8.230 nan 0.000 0.456 109 P HA -0.137 nan 4.420 nan 0.000 0.216 109 P C -0.479 176.769 177.300 -0.086 0.000 1.150 109 P CA 1.066 64.117 63.100 -0.082 0.000 0.843 109 P CB 0.208 31.882 31.700 -0.043 0.000 0.787 110 V N -2.903 116.963 119.914 -0.080 0.000 2.888 110 V HA 0.331 4.451 4.120 -0.000 0.000 0.309 110 V C -2.634 173.417 176.094 -0.071 0.000 1.114 110 V CA -2.657 59.603 62.300 -0.067 0.000 0.940 110 V CB 1.749 33.549 31.823 -0.039 0.000 1.021 110 V HN -0.188 nan 8.190 nan 0.000 0.426 111 P HA 0.055 nan 4.420 nan 0.000 0.262 111 P C -0.175 177.112 177.300 -0.022 0.000 1.182 111 P CA 0.382 63.453 63.100 -0.048 0.000 0.761 111 P CB 0.749 32.430 31.700 -0.032 0.000 0.795 112 V N 4.233 124.141 119.914 -0.010 0.000 2.924 112 V HA 0.057 4.177 4.120 -0.000 0.000 0.305 112 V C 1.077 177.180 176.094 0.016 0.000 1.073 112 V CA 0.269 62.574 62.300 0.008 0.000 1.098 112 V CB 0.466 32.303 31.823 0.023 0.000 1.000 112 V HN 0.553 nan 8.190 nan 0.000 0.484 113 T N 6.028 120.593 114.554 0.018 0.000 2.727 113 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 113 T C -0.169 174.548 174.700 0.030 0.000 0.915 113 T CA -0.406 61.707 62.100 0.020 0.000 1.066 113 T CB 0.018 68.897 68.868 0.018 0.000 0.891 113 T HN 0.221 nan 8.240 nan 0.000 0.516 114 L N 4.867 126.110 121.223 0.033 0.000 2.455 114 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 114 L C 1.281 178.174 176.870 0.038 0.000 1.174 114 L CA 0.488 55.352 54.840 0.042 0.000 0.869 114 L CB 0.164 42.249 42.059 0.043 0.000 1.130 114 L HN 0.872 nan 8.230 nan 0.000 0.474 115 T N -0.581 113.998 114.554 0.043 0.000 2.724 115 T HA 0.679 5.029 4.350 -0.000 0.000 0.274 115 T C 0.948 175.671 174.700 0.039 0.000 0.984 115 T CA -0.143 61.979 62.100 0.037 0.000 1.024 115 T CB 0.994 69.884 68.868 0.036 0.000 1.320 115 T HN 0.404 nan 8.240 nan 0.000 0.555 116 A N -0.100 122.739 122.820 0.032 0.000 2.015 116 A HA 0.405 4.725 4.320 -0.000 0.000 0.219 116 A C 2.272 179.878 177.584 0.037 0.000 1.163 116 A CA 1.531 53.584 52.037 0.027 0.000 0.646 116 A CB -1.294 17.715 19.000 0.015 0.000 0.806 116 A HN 1.233 nan 8.150 nan 0.000 0.448 117 A N -1.202 121.647 122.820 0.048 0.000 2.267 117 A HA 0.526 4.846 4.320 -0.000 0.000 0.213 117 A C 0.547 178.184 177.584 0.088 0.000 1.192 117 A CA 0.081 52.157 52.037 0.065 0.000 0.851 117 A CB 0.024 19.064 19.000 0.067 0.000 0.881 117 A HN 0.353 nan 8.150 nan 0.000 0.494 118 I N 0.501 121.121 120.570 0.083 0.000 2.493 118 I HA 0.578 4.748 4.170 -0.000 0.000 0.279 118 I C -0.144 176.030 176.117 0.095 0.000 1.045 118 I CA -0.290 61.068 61.300 0.097 0.000 1.106 118 I CB 1.595 39.645 38.000 0.084 0.000 1.216 118 I HN 0.151 nan 8.210 nan 0.000 0.459 119 A N 3.775 126.667 122.820 0.120 0.000 2.532 119 A HA 0.900 5.220 4.320 -0.000 0.000 0.290 119 A C -0.081 177.598 177.584 0.157 0.000 1.143 119 A CA -0.559 51.548 52.037 0.117 0.000 0.728 119 A CB 1.643 20.706 19.000 0.105 0.000 1.317 119 A HN 0.569 nan 8.150 nan 0.000 0.414 120 T N -1.980 112.651 114.554 0.128 0.000 2.810 120 T HA 0.638 4.988 4.350 -0.000 0.000 0.277 120 T C -0.067 174.689 174.700 0.094 0.000 0.973 120 T CA -0.296 61.880 62.100 0.128 0.000 0.949 120 T CB 1.146 70.068 68.868 0.090 0.000 1.075 120 T HN 1.689 nan 8.240 nan 0.000 0.537 121 V N -0.562 119.358 119.914 0.009 0.000 2.914 121 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 121 V C 0.354 176.395 176.094 -0.088 0.000 1.084 121 V CA -0.348 61.855 62.300 -0.162 0.000 0.963 121 V CB 1.645 33.155 31.823 -0.522 0.000 1.025 121 V HN 1.331 nan 8.190 nan 0.000 0.432 122 G N 4.322 113.066 108.800 -0.093 0.000 2.448 122 G HA2 0.583 4.543 3.960 -0.000 0.000 0.285 122 G HA3 0.583 4.543 3.960 -0.000 0.000 0.285 122 G C -0.894 173.943 174.900 -0.105 0.000 1.176 122 G CA -0.721 44.338 45.100 -0.068 0.000 0.852 122 G HN 0.783 nan 8.290 nan 0.000 0.530 123 L N 1.618 122.786 121.223 -0.091 0.000 2.343 123 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 123 L C -2.047 174.727 176.870 -0.160 0.000 1.056 123 L CA -1.786 52.981 54.840 -0.123 0.000 0.804 123 L CB 2.290 44.312 42.059 -0.062 0.000 1.203 123 L HN 0.316 nan 8.230 nan 0.000 0.440 124 P HA 0.286 nan 4.420 nan 0.000 0.282 124 P C -1.081 176.168 177.300 -0.085 0.000 1.259 124 P CA -0.572 62.382 63.100 -0.244 0.000 0.826 124 P CB 1.495 32.844 31.700 -0.584 0.000 1.064 128 D N 0.313 120.815 120.400 0.171 0.000 2.371 128 D HA 0.418 5.058 4.640 -0.000 0.000 0.242 128 D C -0.228 176.121 176.300 0.081 0.000 1.218 128 D CA -0.103 54.018 54.000 0.201 0.000 0.945 128 D CB 1.855 42.719 40.800 0.107 0.000 1.137 128 D HN 0.319 nan 8.370 nan 0.000 0.464 129 V N -0.035 119.814 119.914 -0.109 0.000 2.850 129 V HA 0.610 4.730 4.120 -0.000 0.000 0.315 129 V C 0.574 176.532 176.094 -0.226 0.000 1.064 129 V CA -0.287 61.837 62.300 -0.293 0.000 0.979 129 V CB 1.735 33.092 31.823 -0.778 0.000 1.039 129 V HN 0.584 nan 8.190 nan 0.000 0.452 133 G N 3.289 112.031 108.800 -0.096 0.000 2.313 133 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 133 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 133 G C 0.372 175.203 174.900 -0.114 0.000 1.023 133 G CA 0.095 45.144 45.100 -0.086 0.000 0.626 133 G HN 0.982 nan 8.290 nan 0.000 0.503 134 T N 1.783 116.229 114.554 -0.181 0.000 2.871 134 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 134 T C 0.485 175.058 174.700 -0.212 0.000 0.998 134 T CA 0.745 62.689 62.100 -0.261 0.000 1.162 134 T CB 1.927 70.490 68.868 -0.508 0.000 0.947 134 T HN 1.303 nan 8.240 nan 0.000 0.536 135 V N 6.230 126.072 119.914 -0.121 0.000 2.432 135 V HA 0.631 4.751 4.120 -0.000 0.000 0.275 135 V C -0.037 176.047 176.094 -0.017 0.000 1.043 135 V CA -0.475 61.790 62.300 -0.059 0.000 0.925 135 V CB 0.466 32.288 31.823 -0.002 0.000 0.985 135 V HN 0.733 nan 8.190 nan 0.000 0.466 136 V N 3.730 123.613 119.914 -0.052 0.000 3.103 136 V HA 0.767 4.887 4.120 -0.000 0.000 0.318 136 V C -0.009 176.083 176.094 -0.003 0.000 1.114 136 V CA -0.516 61.780 62.300 -0.006 0.000 1.020 136 V CB 1.897 33.629 31.823 -0.153 0.000 1.085 136 V HN 0.834 nan 8.190 nan 0.000 0.446 137 T N 3.527 118.080 114.554 -0.003 0.000 2.842 137 T HA 0.516 4.866 4.350 -0.000 0.000 0.308 137 T C -2.783 171.802 174.700 -0.190 0.000 1.041 137 T CA -0.914 61.148 62.100 -0.062 0.000 0.964 137 T CB 1.358 70.227 68.868 0.001 0.000 0.972 137 T HN 0.734 nan 8.240 nan 0.000 0.460 138 P HA 0.398 nan 4.420 nan 0.000 0.281 138 P C -0.530 176.627 177.300 -0.239 0.000 1.249 138 P CA -0.403 62.614 63.100 -0.138 0.000 0.810 138 P CB 1.002 32.740 31.700 0.063 0.000 1.008 139 T N -1.579 112.794 114.554 -0.301 0.000 2.916 139 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 139 T C -0.127 174.409 174.700 -0.274 0.000 1.055 139 T CA -0.848 61.009 62.100 -0.405 0.000 1.009 139 T CB 1.877 70.279 68.868 -0.776 0.000 1.118 139 T HN 0.716 nan 8.240 nan 0.000 0.497 140 G N -0.448 108.157 108.800 -0.324 0.000 2.328 140 G HA2 0.350 4.310 3.960 -0.000 0.000 0.299 140 G HA3 0.350 4.310 3.960 -0.000 0.000 0.299 140 G C -1.151 173.619 174.900 -0.216 0.000 1.435 140 G CA -0.881 44.093 45.100 -0.211 0.000 0.865 140 G HN 0.678 nan 8.290 nan 0.000 0.601 141 W N 1.177 122.547 121.300 0.117 0.000 3.223 141 W HA 0.354 5.014 4.660 -0.000 0.000 0.389 141 W C 1.232 177.736 176.519 -0.025 0.000 1.118 141 W CA -0.018 57.346 57.345 0.031 0.000 1.902 141 W CB 0.701 30.158 29.460 -0.006 0.000 1.094 141 W HN 0.830 nan 8.180 nan 0.000 0.666 142 G N 0.949 109.877 108.800 0.214 0.000 2.683 142 G HA2 0.208 4.168 3.960 -0.000 0.000 0.260 142 G HA3 0.208 4.168 3.960 -0.000 0.000 0.260 142 G C -0.387 174.550 174.900 0.060 0.000 1.238 142 G CA -0.598 44.582 45.100 0.134 0.000 0.934 142 G HN -0.128 nan 8.290 nan 0.000 0.534 143 L N 1.402 122.650 121.223 0.042 0.000 2.559 143 L HA 0.128 4.468 4.340 -0.000 0.000 0.282 143 L C -0.814 176.069 176.870 0.022 0.000 1.232 143 L CA -0.457 54.397 54.840 0.024 0.000 0.885 143 L CB 0.912 42.984 42.059 0.022 0.000 1.131 143 L HN 0.360 nan 8.230 nan 0.000 0.498 144 P HA 0.057 nan 4.420 nan 0.000 0.257 144 P C -0.542 176.768 177.300 0.017 0.000 1.241 144 P CA 0.302 63.411 63.100 0.016 0.000 0.816 144 P CB 0.641 32.350 31.700 0.015 0.000 1.150 145 S N -1.959 113.751 115.700 0.017 0.000 2.588 145 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 145 S C 0.236 174.847 174.600 0.018 0.000 1.157 145 S CA -0.638 57.573 58.200 0.018 0.000 0.824 145 S CB 0.917 64.127 63.200 0.017 0.000 1.126 145 S HN -0.334 nan 8.310 nan 0.000 0.464 146 D N 1.617 122.029 120.400 0.020 0.000 2.218 146 D HA -0.034 4.606 4.640 -0.000 0.000 0.204 146 D C 1.613 177.922 176.300 0.015 0.000 0.976 146 D CA 1.839 55.850 54.000 0.019 0.000 0.853 146 D CB -0.192 40.622 40.800 0.023 0.000 0.939 146 D HN 0.668 nan 8.370 nan 0.000 0.481 147 S N -0.604 115.105 115.700 0.015 0.000 2.597 147 S HA 0.422 4.892 4.470 -0.000 0.000 0.224 147 S C 0.792 175.398 174.600 0.011 0.000 0.955 147 S CA -0.514 57.693 58.200 0.012 0.000 0.933 147 S CB 0.332 63.539 63.200 0.012 0.000 0.788 147 S HN 0.203 nan 8.310 nan 0.000 0.488 148 A N 1.429 124.256 122.820 0.011 0.000 2.462 148 A HA 0.505 4.824 4.320 -0.000 0.000 0.243 148 A C 0.965 178.553 177.584 0.006 0.000 1.076 148 A CA -0.445 51.597 52.037 0.009 0.000 0.773 148 A CB -0.057 18.949 19.000 0.009 0.000 1.010 148 A HN 0.332 nan 8.150 nan 0.000 0.493 149 L N 1.656 122.881 121.223 0.004 0.000 2.465 149 L HA 0.225 4.564 4.340 -0.000 0.000 0.224 149 L C 1.244 178.113 176.870 -0.002 0.000 1.145 149 L CA 1.652 56.494 54.840 0.002 0.000 0.834 149 L CB -0.971 41.090 42.059 0.002 0.000 0.944 149 L HN 0.985 nan 8.230 nan 0.000 0.451 150 G N -1.883 106.913 108.800 -0.006 0.000 2.488 150 G HA2 0.385 4.345 3.960 -0.000 0.000 0.301 150 G HA3 0.385 4.345 3.960 -0.000 0.000 0.301 150 G C -0.925 173.959 174.900 -0.026 0.000 1.339 150 G CA -0.397 44.692 45.100 -0.017 0.000 0.803 150 G HN 0.070 nan 8.290 nan 0.000 0.482 151 I N -0.917 119.617 120.570 -0.061 0.000 3.004 151 I HA 0.597 4.767 4.170 -0.000 0.000 0.287 151 I C 0.840 176.923 176.117 -0.056 0.000 1.144 151 I CA -0.454 60.796 61.300 -0.084 0.000 1.353 151 I CB 0.995 38.853 38.000 -0.237 0.000 1.417 151 I HN 0.382 nan 8.210 nan 0.000 0.602 152 S N 1.411 117.112 115.700 0.001 0.000 2.572 152 S HA 0.020 4.490 4.470 -0.000 0.000 0.279 152 S C 0.796 175.457 174.600 0.102 0.000 1.341 152 S CA -0.112 58.122 58.200 0.058 0.000 1.043 152 S CB 0.515 63.762 63.200 0.079 0.000 0.887 152 S HN 0.890 nan 8.310 nan 0.000 0.516 153 D N 2.074 122.527 120.400 0.088 0.000 2.262 153 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 153 D C 0.944 177.361 176.300 0.195 0.000 0.964 153 D CA 0.559 54.606 54.000 0.078 0.000 0.875 153 D CB -0.882 39.935 40.800 0.027 0.000 0.996 153 D HN 0.354 nan 8.370 nan 0.000 0.497 154 V N -0.404 119.585 119.914 0.125 0.000 2.644 154 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 154 V C 0.265 176.279 176.094 -0.133 0.000 1.053 154 V CA -1.459 60.806 62.300 -0.059 0.000 0.987 154 V CB 1.317 33.019 31.823 -0.201 0.000 1.006 154 V HN 0.075 nan 8.190 nan 0.000 0.472 155 L N 4.291 125.228 121.223 -0.477 0.000 2.485 155 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 155 L C 0.445 177.115 176.870 -0.335 0.000 1.207 155 L CA 0.938 55.264 54.840 -0.856 0.000 0.855 155 L CB 0.026 41.604 42.059 -0.802 0.000 1.114 155 L HN 0.847 nan 8.230 nan 0.000 0.485 156 R N 3.079 123.387 120.500 -0.319 0.000 2.919 156 R HA 0.624 4.964 4.340 -0.000 0.000 0.260 156 R C -1.240 174.980 176.300 -0.133 0.000 1.067 156 R CA -0.852 55.172 56.100 -0.127 0.000 1.003 156 R CB 1.886 32.136 30.300 -0.084 0.000 1.192 156 R HN 0.797 nan 8.270 nan 0.000 0.488 157 Q N -0.341 119.434 119.800 -0.041 0.000 2.462 157 Q HA 0.732 5.072 4.340 -0.000 0.000 0.285 157 Q C -1.677 174.323 176.000 -0.001 0.000 1.035 157 Q CA -0.992 54.779 55.803 -0.053 0.000 0.799 157 Q CB 2.556 31.334 28.738 0.068 0.000 1.452 157 Q HN 0.311 nan 8.270 nan 0.000 0.404 158 V N 0.630 120.538 119.914 -0.010 0.000 3.048 158 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 158 V C -2.065 174.040 176.094 0.018 0.000 1.214 158 V CA -0.409 61.901 62.300 0.018 0.000 0.984 158 V CB 2.668 34.501 31.823 0.016 0.000 1.054 158 V HN 0.954 nan 8.190 nan 0.000 0.430 159 D N 3.152 123.573 120.400 0.035 0.000 2.217 159 D HA 0.744 5.384 4.640 -0.000 0.000 0.243 159 D C -1.009 175.304 176.300 0.021 0.000 1.054 159 D CA 0.118 54.140 54.000 0.036 0.000 0.838 159 D CB 2.114 42.948 40.800 0.057 0.000 1.162 159 D HN 0.472 nan 8.370 nan 0.000 0.472 160 V N 2.979 122.896 119.914 0.005 0.000 3.147 160 V HA 0.577 4.696 4.120 -0.000 0.000 0.299 160 V C -2.695 173.382 176.094 -0.028 0.000 1.302 160 V CA -1.840 60.460 62.300 -0.000 0.000 1.015 160 V CB 2.940 34.775 31.823 0.021 0.000 1.086 160 V HN 0.416 nan 8.190 nan 0.000 0.437 161 P HA 0.475 nan 4.420 nan 0.000 0.287 161 P C -0.628 176.631 177.300 -0.068 0.000 1.270 161 P CA -0.539 62.526 63.100 -0.059 0.000 0.844 161 P CB 1.689 33.361 31.700 -0.046 0.000 1.068 162 I N 3.131 123.635 120.570 -0.109 0.000 2.556 162 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 162 I C 1.257 177.335 176.117 -0.065 0.000 1.114 162 I CA 0.025 61.264 61.300 -0.102 0.000 1.418 162 I CB 0.288 38.190 38.000 -0.162 0.000 1.394 162 I HN 0.330 nan 8.210 nan 0.000 0.552 163 M N 5.263 124.842 119.600 -0.034 0.000 2.753 163 M HA 0.556 5.035 4.480 -0.000 0.000 0.299 163 M C -0.040 176.246 176.300 -0.023 0.000 1.219 163 M CA -0.603 54.681 55.300 -0.026 0.000 0.900 163 M CB 1.800 34.393 32.600 -0.012 0.000 1.628 163 M HN 0.505 nan 8.290 nan 0.000 0.502 164 S N 0.605 116.292 115.700 -0.022 0.000 2.601 164 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 164 S C 0.268 174.865 174.600 -0.006 0.000 1.305 164 S CA -0.404 57.785 58.200 -0.018 0.000 1.022 164 S CB 0.819 64.007 63.200 -0.019 0.000 0.940 164 S HN 0.869 nan 8.310 nan 0.000 0.525 165 N N 1.850 120.549 118.700 -0.001 0.000 2.149 165 N HA -0.059 4.680 4.740 -0.000 0.000 0.188 165 N C 1.983 177.501 175.510 0.012 0.000 1.019 165 N CA 1.738 54.795 53.050 0.011 0.000 0.857 165 N CB -0.827 37.662 38.487 0.003 0.000 0.997 165 N HN 0.816 nan 8.380 nan 0.000 0.426 166 A N 1.046 123.867 122.820 0.001 0.000 1.865 166 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 166 A C 1.725 179.303 177.584 -0.009 0.000 1.191 166 A CA 1.872 53.908 52.037 -0.002 0.000 0.623 166 A CB -0.667 18.329 19.000 -0.007 0.000 0.826 166 A HN 0.203 nan 8.150 nan 0.000 0.444 167 D N -0.795 119.595 120.400 -0.017 0.000 2.144 167 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 167 D C 1.961 178.233 176.300 -0.047 0.000 0.984 167 D CA 1.325 55.306 54.000 -0.032 0.000 0.834 167 D CB -0.665 40.115 40.800 -0.033 0.000 0.955 167 D HN 0.453 nan 8.370 nan 0.000 0.465 168 c N 0.796 119.383 118.600 -0.020 0.000 2.453 168 c HA -0.148 4.421 4.570 -0.000 0.000 0.277 168 c C 2.411 176.490 174.090 -0.018 0.000 1.262 168 c CA 0.929 57.249 56.329 -0.015 0.000 1.718 168 c CB -0.749 41.802 42.510 0.069 0.000 2.031 168 c HN 0.233 nan 8.230 nan 0.000 0.480 169 D N 0.124 120.546 120.400 0.037 0.000 2.219 169 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 169 D C 2.169 178.474 176.300 0.008 0.000 0.970 169 D CA 1.269 55.306 54.000 0.063 0.000 0.851 169 D CB -0.114 40.721 40.800 0.057 0.000 0.943 169 D HN 0.505 nan 8.370 nan 0.000 0.488 170 A N -0.286 122.517 122.820 -0.028 0.000 1.986 170 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 170 A C 2.344 179.884 177.584 -0.074 0.000 1.171 170 A CA 1.733 53.745 52.037 -0.041 0.000 0.640 170 A CB -0.560 18.412 19.000 -0.047 0.000 0.811 170 A HN 0.231 nan 8.150 nan 0.000 0.451 171 V N -1.939 117.870 119.914 -0.174 0.000 2.500 171 V HA 0.017 4.137 4.120 -0.000 0.000 0.243 171 V C 1.123 177.081 176.094 -0.228 0.000 1.039 171 V CA 0.760 62.885 62.300 -0.292 0.000 1.053 171 V CB -0.767 30.690 31.823 -0.610 0.000 0.695 171 V HN 0.512 nan 8.190 nan 0.000 0.463 175 I N -1.302 119.305 120.570 0.061 0.000 3.966 175 I HA 0.561 4.731 4.170 -0.000 0.000 0.324 175 I C -0.481 175.690 176.117 0.089 0.000 1.517 175 I CA -0.512 60.790 61.300 0.003 0.000 1.117 175 I CB 1.161 39.068 38.000 -0.155 0.000 1.190 175 I HN -0.202 nan 8.210 nan 0.000 0.466 176 V N 2.493 122.507 119.914 0.166 0.000 2.498 176 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 176 V C 0.842 176.989 176.094 0.090 0.000 1.048 176 V CA 0.257 62.679 62.300 0.202 0.000 0.967 176 V CB 1.263 33.227 31.823 0.235 0.000 0.988 176 V HN 0.637 nan 8.190 nan 0.000 0.473 177 T N 0.017 114.603 114.554 0.052 0.000 2.841 177 T HA 0.352 4.702 4.350 -0.000 0.000 0.276 177 T C 0.526 175.158 174.700 -0.113 0.000 1.003 177 T CA -0.700 61.384 62.100 -0.028 0.000 0.995 177 T CB 1.397 70.243 68.868 -0.037 0.000 1.260 177 T HN 0.454 nan 8.240 nan 0.000 0.581 178 D N 0.201 120.462 120.400 -0.232 0.000 2.350 178 D HA 0.061 4.701 4.640 -0.000 0.000 0.216 178 D C 2.036 177.908 176.300 -0.713 0.000 0.968 178 D CA 0.917 54.691 54.000 -0.378 0.000 0.894 178 D CB -0.572 40.016 40.800 -0.352 0.000 0.909 178 D HN 0.811 nan 8.370 nan 0.000 0.520 179 G N 0.013 108.375 108.800 -0.730 0.000 2.776 179 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.209 179 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.209 179 G C 0.538 175.426 174.900 -0.020 0.000 1.145 179 G CA -0.056 44.773 45.100 -0.452 0.000 0.791 179 G HN 0.218 nan 8.290 nan 0.000 0.530 180 N N -0.881 117.791 118.700 -0.047 0.000 2.404 180 N HA 0.686 5.426 4.740 -0.000 0.000 0.297 180 N C -1.287 174.240 175.510 0.028 0.000 1.163 180 N CA -0.635 52.431 53.050 0.026 0.000 0.864 180 N CB 2.606 41.111 38.487 0.029 0.000 1.247 180 N HN 0.070 nan 8.380 nan 0.000 0.510 181 I N 0.406 121.021 120.570 0.074 0.000 2.619 181 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 181 I C -1.365 174.839 176.117 0.146 0.000 1.100 181 I CA -0.470 60.872 61.300 0.071 0.000 1.043 181 I CB 0.840 38.871 38.000 0.053 0.000 1.239 181 I HN 0.571 nan 8.210 nan 0.000 0.420 182 c N 6.342 125.005 118.600 0.105 0.000 2.562 182 c HA 0.688 5.258 4.570 -0.000 0.000 0.332 182 c C -0.291 173.875 174.090 0.127 0.000 1.201 182 c CA -0.523 55.901 56.329 0.158 0.000 1.803 182 c CB 1.503 44.069 42.510 0.094 0.000 2.328 182 c HN 0.591 nan 8.230 nan 0.000 0.500 183 I N 1.514 122.207 120.570 0.205 0.000 2.562 183 I HA 0.334 4.504 4.170 -0.000 0.000 0.301 183 I C -0.332 175.841 176.117 0.094 0.000 1.003 183 I CA 0.145 61.526 61.300 0.136 0.000 1.127 183 I CB 1.405 39.565 38.000 0.267 0.000 1.304 183 I HN 0.604 nan 8.210 nan 0.000 0.446 184 D N 2.763 123.189 120.400 0.043 0.000 2.347 184 D HA 0.155 4.795 4.640 -0.000 0.000 0.235 184 D C 0.613 176.932 176.300 0.033 0.000 1.149 184 D CA 0.020 54.035 54.000 0.026 0.000 0.850 184 D CB 0.938 41.736 40.800 -0.003 0.000 1.061 184 D HN 0.441 nan 8.370 nan 0.000 0.487 185 S N 1.884 117.610 115.700 0.044 0.000 2.634 185 S HA 0.041 4.511 4.470 -0.000 0.000 0.221 185 S C 0.472 175.084 174.600 0.019 0.000 0.952 185 S CA -0.527 57.700 58.200 0.046 0.000 0.930 185 S CB -0.435 62.809 63.200 0.074 0.000 0.780 185 S HN 0.358 nan 8.310 nan 0.000 0.498 186 T N 2.450 117.001 114.554 -0.005 0.000 2.891 186 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 186 T C 1.497 176.192 174.700 -0.009 0.000 1.025 186 T CA 1.111 63.197 62.100 -0.022 0.000 1.149 186 T CB 0.140 68.988 68.868 -0.034 0.000 1.007 186 T HN 0.935 nan 8.240 nan 0.000 0.528 187 G N 2.713 111.507 108.800 -0.010 0.000 2.659 187 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 187 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 187 G C -0.148 174.757 174.900 0.008 0.000 1.226 187 G CA 0.200 45.300 45.100 -0.001 0.000 0.739 187 G HN 0.829 nan 8.290 nan 0.000 0.528 188 K N -0.701 119.718 120.400 0.030 0.000 2.713 188 K HA 0.565 4.885 4.320 -0.000 0.000 0.323 188 K C -0.031 176.597 176.600 0.046 0.000 1.293 188 K CA 1.033 57.339 56.287 0.033 0.000 1.125 188 K CB 0.565 33.082 32.500 0.028 0.000 1.399 188 K HN 1.851 nan 8.250 nan 0.000 0.438 189 G N 0.162 108.990 108.800 0.047 0.000 2.335 189 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 189 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 189 G C -1.130 173.800 174.900 0.050 0.000 1.261 189 G CA -0.071 45.068 45.100 0.064 0.000 0.871 189 G HN 0.717 nan 8.290 nan 0.000 0.491 190 T N -2.646 111.930 114.554 0.037 0.000 2.918 190 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 190 T C -0.145 174.551 174.700 -0.007 0.000 1.001 190 T CA -0.168 61.935 62.100 0.005 0.000 1.041 190 T CB 1.504 70.337 68.868 -0.058 0.000 1.028 190 T HN 1.593 nan 8.240 nan 0.000 0.511 191 c N 1.104 119.706 118.600 0.003 0.000 3.332 191 c HA 0.452 5.022 4.570 -0.000 0.000 0.329 191 c C -0.645 173.459 174.090 0.024 0.000 1.434 191 c CA -0.949 55.385 56.329 0.009 0.000 1.314 191 c CB 1.063 43.585 42.510 0.019 0.000 1.664 191 c HN 1.057 nan 8.230 nan 0.000 0.457 192 N N 1.067 119.783 118.700 0.027 0.000 2.223 192 N HA 0.239 4.978 4.740 -0.000 0.000 0.271 192 N C 0.973 176.541 175.510 0.097 0.000 1.315 192 N CA 1.920 54.999 53.050 0.049 0.000 0.835 192 N CB 0.437 38.948 38.487 0.039 0.000 1.066 192 N HN 1.313 nan 8.380 nan 0.000 0.486 193 G N 2.504 111.393 108.800 0.148 0.000 2.253 193 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 193 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 193 G C 0.521 175.588 174.900 0.280 0.000 0.997 193 G CA -0.150 45.132 45.100 0.302 0.000 0.640 193 G HN 0.537 nan 8.290 nan 0.000 0.496 194 D N 1.161 121.647 120.400 0.145 0.000 2.348 194 D HA 0.203 4.843 4.640 -0.000 0.000 0.211 194 D C 1.397 177.717 176.300 0.034 0.000 0.998 194 D CA 0.681 54.737 54.000 0.094 0.000 0.873 194 D CB 0.135 40.965 40.800 0.049 0.000 0.925 194 D HN 0.343 nan 8.370 nan 0.000 0.524 195 S N -0.610 115.103 115.700 0.023 0.000 2.561 195 S HA 0.248 4.718 4.470 -0.000 0.000 0.294 195 S C 1.591 176.132 174.600 -0.098 0.000 1.294 195 S CA 0.940 59.136 58.200 -0.006 0.000 1.055 195 S CB 0.829 64.076 63.200 0.078 0.000 0.819 195 S HN 0.490 nan 8.310 nan 0.000 0.503 196 G N 2.086 110.820 108.800 -0.110 0.000 2.284 196 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.247 196 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.247 196 G C 0.505 175.380 174.900 -0.042 0.000 1.012 196 G CA 0.189 45.212 45.100 -0.129 0.000 0.618 196 G HN 1.131 nan 8.290 nan 0.000 0.521 197 G N 0.883 109.681 108.800 -0.004 0.000 2.611 197 G HA2 0.605 4.565 3.960 -0.000 0.000 0.273 197 G HA3 0.605 4.565 3.960 -0.000 0.000 0.273 197 G C -2.057 172.887 174.900 0.074 0.000 1.305 197 G CA -0.078 45.039 45.100 0.029 0.000 1.010 197 G HN 0.456 nan 8.290 nan 0.000 0.509 198 P HA 0.377 nan 4.420 nan 0.000 0.287 198 P C -0.986 176.313 177.300 -0.002 0.000 1.290 198 P CA -0.641 62.499 63.100 0.066 0.000 0.889 198 P CB 2.261 34.042 31.700 0.136 0.000 1.190 199 L N 2.563 123.760 121.223 -0.044 0.000 2.283 199 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 199 L C 0.120 176.993 176.870 0.005 0.000 1.033 199 L CA -0.466 54.271 54.840 -0.172 0.000 0.848 199 L CB 0.224 42.074 42.059 -0.349 0.000 1.226 199 L HN 0.283 nan 8.230 nan 0.000 0.429 200 N N 3.997 122.685 118.700 -0.021 0.000 2.479 200 N HA 0.324 5.064 4.740 -0.000 0.000 0.285 200 N C -1.353 174.304 175.510 0.246 0.000 1.075 200 N CA -0.237 52.876 53.050 0.106 0.000 0.967 200 N CB 2.271 40.741 38.487 -0.028 0.000 1.137 200 N HN 0.382 nan 8.380 nan 0.000 0.472 201 Y N 1.754 122.179 120.300 0.208 0.000 2.348 201 Y HA 0.107 4.657 4.550 -0.000 0.000 0.321 201 Y C -0.211 175.829 175.900 0.233 0.000 1.163 201 Y CA -0.720 57.467 58.100 0.145 0.000 1.070 201 Y CB 0.672 39.081 38.460 -0.085 0.000 1.250 201 Y HN 0.679 nan 8.280 nan 0.000 0.425 202 N N 4.225 122.680 118.700 -0.409 0.000 2.714 202 N HA -0.176 4.564 4.740 -0.000 0.000 0.252 202 N C 0.835 176.320 175.510 -0.043 0.000 1.014 202 N CA 2.437 55.295 53.050 -0.320 0.000 0.735 202 N CB -1.046 37.105 38.487 -0.560 0.000 0.924 202 N HN 1.771 nan 8.380 nan 0.000 0.540 203 G N -2.789 106.033 108.800 0.035 0.000 2.179 203 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 203 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 203 G C -0.089 174.821 174.900 0.016 0.000 0.977 203 G CA 0.727 45.852 45.100 0.041 0.000 0.641 203 G HN 0.440 nan 8.290 nan 0.000 0.533 210 Y N 2.632 122.924 120.300 -0.014 0.000 2.478 210 Y HA 0.544 5.094 4.550 -0.000 0.000 0.261 210 Y C 1.589 177.474 175.900 -0.025 0.000 1.127 210 Y CA 0.463 58.552 58.100 -0.018 0.000 1.288 210 Y CB 1.104 39.531 38.460 -0.055 0.000 1.084 210 Y HN 0.853 nan 8.280 nan 0.000 0.530 211 G N -0.422 108.420 108.800 0.069 0.000 2.677 211 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 211 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 211 G C -1.787 173.199 174.900 0.143 0.000 1.435 211 G CA -0.739 44.412 45.100 0.086 0.000 0.826 211 G HN -0.061 nan 8.290 nan 0.000 0.491 212 I N 1.097 121.791 120.570 0.207 0.000 2.389 212 I HA 0.267 4.436 4.170 -0.000 0.000 0.288 212 I C 0.313 176.565 176.117 0.225 0.000 0.999 212 I CA -0.606 60.788 61.300 0.157 0.000 1.129 212 I CB 2.195 40.214 38.000 0.031 0.000 1.288 212 I HN 0.311 nan 8.210 nan 0.000 0.444 213 T N 3.999 118.672 114.554 0.199 0.000 2.871 213 T HA 0.002 4.352 4.350 -0.000 0.000 0.296 213 T C 0.799 175.428 174.700 -0.119 0.000 0.998 213 T CA 0.334 62.373 62.100 -0.101 0.000 1.162 213 T CB 0.940 69.773 68.868 -0.058 0.000 0.947 213 T HN 0.774 nan 8.240 nan 0.000 0.536 214 S N 2.423 117.966 115.700 -0.263 0.000 3.249 214 S HA 0.479 4.949 4.470 -0.000 0.000 0.237 214 S C -0.254 174.295 174.600 -0.086 0.000 1.007 214 S CA -0.409 57.763 58.200 -0.046 0.000 0.811 214 S CB 0.255 63.420 63.200 -0.058 0.000 0.832 214 S HN 0.662 nan 8.310 nan 0.000 0.573 215 F N -1.438 118.326 119.950 -0.310 0.000 2.662 215 F HA 0.881 5.408 4.527 -0.000 0.000 0.312 215 F C 0.357 175.939 175.800 -0.363 0.000 1.113 215 F CA -0.261 57.530 58.000 -0.348 0.000 0.951 215 F CB 1.071 39.846 39.000 -0.375 0.000 1.344 215 F HN 0.198 nan 8.300 nan 0.000 0.462 216 G N -0.080 108.687 108.800 -0.056 0.000 3.128 216 G HA2 0.430 4.390 3.960 -0.000 0.000 0.158 216 G HA3 0.430 4.390 3.960 -0.000 0.000 0.158 216 G C 0.419 175.236 174.900 -0.140 0.000 1.289 216 G CA 0.420 45.454 45.100 -0.109 0.000 0.829 216 G HN 1.175 nan 8.290 nan 0.000 0.618 217 A N 0.182 122.898 122.820 -0.174 0.000 2.138 217 A HA 0.713 5.033 4.320 -0.000 0.000 0.203 217 A C 2.361 179.884 177.584 -0.102 0.000 1.286 217 A CA 1.572 53.529 52.037 -0.134 0.000 0.929 217 A CB -0.241 18.674 19.000 -0.141 0.000 0.975 217 A HN 1.179 nan 8.150 nan 0.000 0.480 218 A N -0.372 122.369 122.820 -0.131 0.000 2.032 218 A HA 0.384 4.704 4.320 -0.000 0.000 0.221 218 A C 1.397 178.976 177.584 -0.008 0.000 1.165 218 A CA 1.777 53.769 52.037 -0.074 0.000 0.645 218 A CB -0.713 18.225 19.000 -0.104 0.000 0.807 218 A HN 2.034 nan 8.150 nan 0.000 0.453 219 G N -4.354 104.446 108.800 0.001 0.000 2.316 219 G HA2 0.120 4.080 3.960 -0.000 0.000 0.468 219 G HA3 0.120 4.080 3.960 -0.000 0.000 0.468 219 G C 0.139 175.075 174.900 0.061 0.000 1.523 219 G CA -0.428 44.690 45.100 0.031 0.000 0.972 219 G HN 0.407 nan 8.290 nan 0.000 0.667 220 c N -0.195 118.432 118.600 0.046 0.000 2.432 220 c HA 0.088 4.658 4.570 -0.000 0.000 0.280 220 c C 2.046 176.177 174.090 0.068 0.000 1.353 220 c CA 1.364 57.724 56.329 0.051 0.000 1.766 220 c CB -0.741 41.787 42.510 0.031 0.000 1.924 220 c HN 0.756 nan 8.230 nan 0.000 0.509 221 E N 0.747 120.986 120.200 0.065 0.000 2.476 221 E HA 0.192 4.542 4.350 -0.000 0.000 0.196 221 E C 1.770 178.414 176.600 0.073 0.000 1.029 221 E CA 0.201 56.636 56.400 0.059 0.000 0.896 221 E CB 0.058 29.782 29.700 0.041 0.000 1.012 221 E HN 0.612 nan 8.360 nan 0.000 0.475 222 A N 0.869 123.766 122.820 0.127 0.000 2.168 222 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 222 A C 1.861 179.502 177.584 0.095 0.000 1.152 222 A CA 0.994 53.138 52.037 0.178 0.000 0.716 222 A CB -0.409 18.805 19.000 0.357 0.000 0.794 222 A HN 0.376 nan 8.150 nan 0.000 0.465 223 G N -3.018 105.824 108.800 0.069 0.000 2.157 223 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.239 223 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.239 223 G C -0.002 174.833 174.900 -0.108 0.000 0.982 223 G CA 0.230 45.295 45.100 -0.057 0.000 0.650 223 G HN 0.434 nan 8.290 nan 0.000 0.527 224 Y N 1.014 121.339 120.300 0.041 0.000 2.316 224 Y HA 0.499 5.049 4.550 -0.000 0.000 0.324 224 Y C -1.457 174.494 175.900 0.086 0.000 1.267 224 Y CA -1.876 56.257 58.100 0.054 0.000 1.311 224 Y CB 0.689 39.231 38.460 0.135 0.000 1.267 224 Y HN 0.012 nan 8.280 nan 0.000 0.516 225 P HA 0.019 nan 4.420 nan 0.000 0.270 225 P C -1.139 176.314 177.300 0.255 0.000 1.223 225 P CA -0.023 63.195 63.100 0.197 0.000 0.785 225 P CB 0.644 32.422 31.700 0.129 0.000 0.923 226 D N -0.077 120.395 120.400 0.121 0.000 2.375 226 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 226 D C -0.511 175.648 176.300 -0.236 0.000 1.061 226 D CA -0.177 53.770 54.000 -0.090 0.000 0.834 226 D CB 1.832 42.566 40.800 -0.110 0.000 1.247 226 D HN 0.289 nan 8.370 nan 0.000 0.489 227 A N 2.204 124.642 122.820 -0.637 0.000 2.325 227 A HA 0.785 5.105 4.320 -0.000 0.000 0.333 227 A C -1.113 175.990 177.584 -0.802 0.000 1.155 227 A CA -0.464 51.166 52.037 -0.679 0.000 0.814 227 A CB 0.657 18.862 19.000 -1.326 0.000 1.206 227 A HN 0.413 nan 8.150 nan 0.000 0.482 228 F N -0.528 119.256 119.950 -0.277 0.000 2.588 228 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 228 F C 0.628 176.375 175.800 -0.088 0.000 1.069 228 F CA -0.503 57.407 58.000 -0.150 0.000 0.931 228 F CB 1.970 40.925 39.000 -0.074 0.000 1.260 228 F HN 0.440 nan 8.300 nan 0.000 0.465 229 T N 1.589 116.220 114.554 0.129 0.000 2.870 229 T HA 0.176 4.526 4.350 -0.000 0.000 0.300 229 T C 0.209 175.024 174.700 0.191 0.000 0.989 229 T CA -0.348 61.815 62.100 0.105 0.000 1.139 229 T CB 0.260 69.100 68.868 -0.046 0.000 0.920 229 T HN 0.403 nan 8.240 nan 0.000 0.537 230 R N 3.100 123.759 120.500 0.264 0.000 2.242 230 R HA 0.222 4.562 4.340 -0.000 0.000 0.334 230 R C 1.062 177.580 176.300 0.364 0.000 1.071 230 R CA -0.286 55.969 56.100 0.258 0.000 0.922 230 R CB 0.194 30.613 30.300 0.199 0.000 1.023 230 R HN 0.517 nan 8.270 nan 0.000 0.458 231 V N 3.039 123.099 119.914 0.245 0.000 2.407 231 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 231 V C 2.360 178.594 176.094 0.234 0.000 1.055 231 V CA 2.399 64.836 62.300 0.229 0.000 1.049 231 V CB -0.531 31.342 31.823 0.083 0.000 0.662 231 V HN 0.955 nan 8.190 nan 0.000 0.455 232 T N -2.215 112.440 114.554 0.169 0.000 2.803 232 T HA -0.316 4.034 4.350 -0.000 0.000 0.269 232 T C 1.845 176.617 174.700 0.120 0.000 1.052 232 T CA 1.815 63.989 62.100 0.122 0.000 1.136 232 T CB -0.668 68.268 68.868 0.113 0.000 0.864 232 T HN 0.465 nan 8.240 nan 0.000 0.467 233 Y N 1.026 121.329 120.300 0.004 0.000 2.497 233 Y HA 0.171 4.720 4.550 -0.000 0.000 0.292 233 Y C 0.917 176.519 175.900 -0.497 0.000 1.137 233 Y CA 0.166 58.115 58.100 -0.252 0.000 1.285 233 Y CB -0.199 38.042 38.460 -0.363 0.000 0.991 233 Y HN 0.301 nan 8.280 nan 0.000 0.556 234 F N -1.999 118.020 119.950 0.116 0.000 2.724 234 F HA 0.178 4.705 4.527 -0.000 0.000 0.310 234 F C 1.356 177.254 175.800 0.164 0.000 1.107 234 F CA -0.239 57.844 58.000 0.139 0.000 1.218 234 F CB -0.136 38.967 39.000 0.172 0.000 1.042 234 F HN -0.146 nan 8.300 nan 0.000 0.540 235 L N 0.105 121.430 121.223 0.171 0.000 2.043 235 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 235 L C 1.712 178.636 176.870 0.090 0.000 1.075 235 L CA 1.511 56.418 54.840 0.113 0.000 0.752 235 L CB -0.313 41.771 42.059 0.042 0.000 0.891 235 L HN 0.180 nan 8.230 nan 0.000 0.432 236 D N -1.442 119.002 120.400 0.073 0.000 2.194 236 D HA -0.180 4.459 4.640 -0.000 0.000 0.204 236 D C 1.744 178.095 176.300 0.085 0.000 0.964 236 D CA 0.759 54.785 54.000 0.043 0.000 0.846 236 D CB -0.149 40.660 40.800 0.015 0.000 0.962 236 D HN 0.427 nan 8.370 nan 0.000 0.490 237 W N 2.222 123.550 121.300 0.046 0.000 2.354 237 W HA -0.143 4.516 4.660 -0.000 0.000 0.315 237 W C 2.103 178.628 176.519 0.010 0.000 1.206 237 W CA 1.274 58.662 57.345 0.072 0.000 1.290 237 W CB -0.432 29.185 29.460 0.262 0.000 1.152 237 W HN -0.183 nan 8.180 nan 0.000 0.489 238 I N 0.273 120.941 120.570 0.163 0.000 2.163 238 I HA -0.406 3.764 4.170 -0.000 0.000 0.243 238 I C 2.726 178.674 176.117 -0.281 0.000 1.085 238 I CA 1.962 63.204 61.300 -0.097 0.000 1.347 238 I CB -1.014 37.032 38.000 0.078 0.000 1.044 238 I HN 0.162 nan 8.210 nan 0.000 0.408 239 Q N 0.473 120.179 119.800 -0.157 0.000 2.096 239 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 239 Q C 2.179 178.040 176.000 -0.232 0.000 0.982 239 Q CA 2.378 58.081 55.803 -0.167 0.000 0.850 239 Q CB -0.053 28.632 28.738 -0.089 0.000 0.901 239 Q HN 0.494 nan 8.270 nan 0.000 0.422 240 T N 0.989 115.385 114.554 -0.264 0.000 2.867 240 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 240 T C 1.633 176.098 174.700 -0.392 0.000 1.057 240 T CA 1.037 62.969 62.100 -0.280 0.000 1.136 240 T CB 0.003 68.718 68.868 -0.254 0.000 0.874 240 T HN 0.310 nan 8.240 nan 0.000 0.466 241 Q N 0.085 119.512 119.800 -0.623 0.000 2.212 241 Q HA 0.096 4.436 4.340 -0.000 0.000 0.199 241 Q C 1.999 177.556 176.000 -0.739 0.000 0.950 241 Q CA 1.075 56.447 55.803 -0.719 0.000 0.863 241 Q CB -0.075 28.008 28.738 -1.091 0.000 0.944 241 Q HN 0.428 nan 8.270 nan 0.000 0.465 242 T N -1.767 112.341 114.554 -0.743 0.000 3.019 242 T HA 0.255 4.605 4.350 -0.000 0.000 0.247 242 T C 1.040 175.535 174.700 -0.341 0.000 0.992 242 T CA 0.864 62.431 62.100 -0.888 0.000 1.036 242 T CB 0.748 68.975 68.868 -1.068 0.000 1.063 242 T HN 0.443 nan 8.240 nan 0.000 0.476 243 G N 1.521 110.182 108.800 -0.232 0.000 2.194 243 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 243 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 243 G C 0.145 175.001 174.900 -0.073 0.000 0.987 243 G CA -0.225 44.815 45.100 -0.100 0.000 0.635 243 G HN 0.523 nan 8.290 nan 0.000 0.520 244 I N 2.576 123.085 120.570 -0.101 0.000 2.428 244 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 244 I C 1.175 177.263 176.117 -0.047 0.000 1.019 244 I CA 0.311 61.581 61.300 -0.051 0.000 1.351 244 I CB 1.391 39.366 38.000 -0.042 0.000 1.412 244 I HN 0.325 nan 8.210 nan 0.000 0.513 245 T N 3.621 118.160 114.554 -0.026 0.000 2.927 245 T HA 0.625 4.975 4.350 -0.000 0.000 0.286 245 T C -2.305 172.385 174.700 -0.017 0.000 1.040 245 T CA -1.620 60.467 62.100 -0.022 0.000 1.010 245 T CB 1.476 70.334 68.868 -0.017 0.000 1.177 245 T HN 0.307 nan 8.240 nan 0.000 0.546 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 246 P CB 0.000 31.687 31.700 -0.021 0.000 0.726