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 1n6y_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.095 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 17 V N 4.196 124.103 119.914 -0.012 0.000 2.427 17 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 17 V C 1.165 177.255 176.094 -0.006 0.000 1.034 17 V CA 0.571 62.861 62.300 -0.015 0.000 0.893 17 V CB 1.316 33.136 31.823 -0.006 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.504 112.295 108.800 -0.015 0.000 2.160 18 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.251 18 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.251 18 G C 0.476 175.383 174.900 0.011 0.000 1.008 18 G CA 0.278 45.368 45.100 -0.016 0.000 0.724 18 G HN 1.288 nan 8.290 nan 0.000 0.514 19 G N -0.688 108.123 108.800 0.018 0.000 2.695 19 G HA2 0.875 4.835 3.960 -0.000 0.000 0.213 19 G HA3 0.875 4.835 3.960 -0.000 0.000 0.213 19 G C -0.333 174.640 174.900 0.120 0.000 1.406 19 G CA -0.329 44.804 45.100 0.054 0.000 1.049 19 G HN 1.357 nan 8.290 nan 0.000 0.573 20 Y N -3.236 117.040 120.300 -0.041 0.000 2.615 20 Y HA 0.668 5.217 4.550 -0.001 0.000 0.341 20 Y C -0.243 175.627 175.900 -0.051 0.000 1.089 20 Y CA -1.428 56.648 58.100 -0.039 0.000 1.049 20 Y CB 0.545 38.986 38.460 -0.032 0.000 1.296 20 Y HN 0.414 nan 8.280 nan 0.000 0.470 21 T N 1.683 116.260 114.554 0.038 0.000 2.817 21 T HA 0.071 4.420 4.350 -0.000 0.000 0.295 21 T C 0.845 175.527 174.700 -0.030 0.000 0.958 21 T CA -0.162 61.909 62.100 -0.049 0.000 1.157 21 T CB 0.350 69.229 68.868 0.018 0.000 0.898 21 T HN 0.927 nan 8.240 nan 0.000 0.536 22 c N 2.707 121.191 118.600 -0.193 0.000 2.432 22 c HA 0.313 4.882 4.570 -0.000 0.000 0.277 22 c C 1.682 175.779 174.090 0.012 0.000 1.249 22 c CA 0.634 56.876 56.329 -0.145 0.000 1.725 22 c CB -1.559 40.809 42.510 -0.236 0.000 2.028 22 c HN 1.239 nan 8.230 nan 0.000 0.477 23 G N -0.675 108.117 108.800 -0.014 0.000 3.226 23 G HA2 0.412 4.372 3.960 -0.000 0.000 0.685 23 G HA3 0.412 4.372 3.960 -0.000 0.000 0.685 23 G C -0.484 174.409 174.900 -0.012 0.000 1.207 23 G CA -0.469 44.636 45.100 0.008 0.000 0.877 23 G HN 0.997 nan 8.290 nan 0.000 0.585 24 A N 2.661 125.484 122.820 0.005 0.000 2.566 24 A HA 0.491 4.811 4.320 -0.000 0.000 0.245 24 A C 1.539 179.124 177.584 0.002 0.000 1.056 24 A CA 1.163 53.207 52.037 0.012 0.000 0.757 24 A CB -0.137 18.878 19.000 0.026 0.000 0.979 24 A HN 2.037 nan 8.150 nan 0.000 0.508 25 N N 0.691 119.388 118.700 -0.004 0.000 2.828 25 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 25 N C 0.950 176.440 175.510 -0.033 0.000 1.044 25 N CA 1.776 54.818 53.050 -0.013 0.000 0.851 25 N CB -1.892 36.600 38.487 0.008 0.000 1.136 25 N HN 1.094 nan 8.380 nan 0.000 0.572 26 T N -3.440 111.087 114.554 -0.046 0.000 3.085 26 T HA 0.182 4.531 4.350 -0.000 0.000 0.263 26 T C 0.867 175.512 174.700 -0.092 0.000 1.127 26 T CA 0.641 62.717 62.100 -0.040 0.000 1.103 26 T CB 0.242 69.102 68.868 -0.013 0.000 0.921 26 T HN 0.053 nan 8.240 nan 0.000 0.510 27 V N 3.489 123.283 119.914 -0.200 0.000 2.271 27 V HA 0.305 4.425 4.120 -0.000 0.000 0.259 27 V C -1.728 174.045 176.094 -0.535 0.000 1.030 27 V CA -1.584 60.440 62.300 -0.460 0.000 0.957 27 V CB 1.022 32.540 31.823 -0.508 0.000 1.186 27 V HN 0.218 nan 8.190 nan 0.000 0.471 28 P HA -0.079 nan 4.420 nan 0.000 0.237 28 P C 0.918 178.184 177.300 -0.058 0.000 1.178 28 P CA 0.792 63.825 63.100 -0.112 0.000 0.766 28 P CB 0.055 31.759 31.700 0.007 0.000 0.876 29 Y N -1.355 118.973 120.300 0.046 0.000 2.500 29 Y HA 0.359 4.910 4.550 0.001 0.000 0.270 29 Y C 1.155 177.096 175.900 0.068 0.000 1.134 29 Y CA -1.038 57.096 58.100 0.055 0.000 1.293 29 Y CB -1.269 37.219 38.460 0.047 0.000 1.063 29 Y HN -0.162 nan 8.280 nan 0.000 0.534 30 Q N 2.808 122.456 119.800 -0.253 0.000 2.313 30 Q HA 0.402 4.742 4.340 -0.000 0.000 0.266 30 Q C -0.440 175.640 176.000 0.133 0.000 0.989 30 Q CA -0.383 55.390 55.803 -0.050 0.000 0.890 30 Q CB 1.228 29.832 28.738 -0.223 0.000 1.200 30 Q HN 0.353 nan 8.270 nan 0.000 0.396 31 V N 1.023 121.060 119.914 0.205 0.000 2.919 31 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 31 V C -0.587 175.684 176.094 0.296 0.000 1.077 31 V CA -0.726 61.701 62.300 0.213 0.000 0.977 31 V CB 1.992 33.884 31.823 0.115 0.000 1.039 31 V HN 0.750 nan 8.190 nan 0.000 0.441 32 S N 3.355 119.134 115.700 0.133 0.000 2.451 32 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 32 S C -0.587 173.911 174.600 -0.171 0.000 1.116 32 S CA -0.733 57.468 58.200 0.000 0.000 1.093 32 S CB 0.408 63.396 63.200 -0.352 0.000 1.017 32 S HN 0.764 nan 8.310 nan 0.000 0.482 33 L N 4.874 125.873 121.223 -0.375 0.000 2.276 33 L HA 0.498 4.838 4.340 -0.000 0.000 0.286 33 L C 0.411 176.900 176.870 -0.634 0.000 1.061 33 L CA -0.578 53.930 54.840 -0.554 0.000 0.807 33 L CB 1.034 42.583 42.059 -0.849 0.000 1.177 33 L HN 0.724 nan 8.230 nan 0.000 0.429 38 G N 0.559 109.115 108.800 -0.408 0.000 2.213 38 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.226 38 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.226 38 G C -0.191 174.660 174.900 -0.081 0.000 0.992 38 G CA 0.674 45.648 45.100 -0.211 0.000 0.632 38 G HN 1.943 nan 8.290 nan 0.000 0.511 39 Y N -2.454 117.824 120.300 -0.036 0.000 2.620 39 Y HA 0.675 5.225 4.550 -0.001 0.000 0.331 39 Y C -0.376 175.535 175.900 0.019 0.000 1.173 39 Y CA -1.373 56.712 58.100 -0.025 0.000 1.076 39 Y CB 0.063 38.507 38.460 -0.027 0.000 1.336 39 Y HN 0.448 nan 8.280 nan 0.000 0.459 40 H N 2.466 121.554 119.070 0.031 0.000 2.964 40 H HA 0.291 4.846 4.556 -0.001 0.000 0.328 40 H C -0.052 175.380 175.328 0.174 0.000 1.030 40 H CA 0.643 56.656 56.048 -0.059 0.000 1.445 40 H CB 0.539 30.203 29.762 -0.163 0.000 1.449 40 H HN 0.680 nan 8.280 nan 0.000 0.581 41 F N 0.911 120.457 119.950 -0.673 0.000 2.880 41 F HA 0.435 4.962 4.527 -0.001 0.000 0.346 41 F C -0.645 174.931 175.800 -0.372 0.000 1.054 41 F CA -0.720 57.080 58.000 -0.334 0.000 1.151 41 F CB -0.013 38.953 39.000 -0.058 0.000 1.066 41 F HN 0.498 nan 8.300 nan 0.000 0.566 42 c N 0.547 118.441 118.600 -1.177 0.000 3.312 42 c HA 0.746 5.316 4.570 -0.000 0.000 0.332 42 c C 0.611 174.500 174.090 -0.335 0.000 1.340 42 c CA -0.536 55.458 56.329 -0.558 0.000 1.265 42 c CB 1.154 43.349 42.510 -0.525 0.000 1.563 42 c HN 0.714 nan 8.230 nan 0.000 0.471 43 G N -0.020 108.782 108.800 0.003 0.000 2.531 43 G HA2 0.815 4.775 3.960 -0.000 0.000 0.313 43 G HA3 0.815 4.775 3.960 -0.000 0.000 0.313 43 G C -0.212 174.710 174.900 0.036 0.000 1.238 43 G CA 0.245 45.426 45.100 0.136 0.000 0.994 43 G HN 1.476 nan 8.290 nan 0.000 0.493 44 G N -1.898 106.962 108.800 0.099 0.000 2.495 44 G HA2 0.521 4.481 3.960 -0.000 0.000 0.294 44 G HA3 0.521 4.481 3.960 -0.000 0.000 0.294 44 G C -1.421 173.569 174.900 0.150 0.000 1.397 44 G CA -0.302 44.853 45.100 0.092 0.000 0.790 44 G HN 0.885 nan 8.290 nan 0.000 0.486 45 S N -0.601 115.193 115.700 0.158 0.000 2.557 45 S HA 0.507 4.976 4.470 -0.000 0.000 0.291 45 S C -0.818 173.892 174.600 0.184 0.000 1.116 45 S CA -0.482 57.847 58.200 0.215 0.000 0.992 45 S CB 1.691 65.003 63.200 0.187 0.000 1.028 45 S HN 0.759 nan 8.310 nan 0.000 0.484 46 L N 4.944 126.293 121.223 0.209 0.000 2.361 46 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 46 L C 0.541 177.502 176.870 0.151 0.000 1.113 46 L CA 0.324 55.267 54.840 0.172 0.000 0.849 46 L CB 0.109 42.267 42.059 0.165 0.000 1.155 46 L HN 0.815 nan 8.230 nan 0.000 0.452 47 I N 1.093 121.748 120.570 0.142 0.000 4.181 47 I HA 0.478 4.648 4.170 -0.000 0.000 0.331 47 I C 0.228 176.407 176.117 0.104 0.000 1.312 47 I CA -0.273 61.087 61.300 0.100 0.000 1.146 47 I CB 0.178 38.223 38.000 0.075 0.000 1.074 47 I HN 0.655 nan 8.210 nan 0.000 0.402 48 N N -0.128 118.663 118.700 0.151 0.000 2.823 48 N HA 0.175 4.914 4.740 -0.000 0.000 0.251 48 N C 0.693 176.291 175.510 0.146 0.000 1.392 48 N CA 0.174 53.319 53.050 0.159 0.000 0.864 48 N CB 1.557 40.201 38.487 0.262 0.000 1.481 48 N HN 0.015 nan 8.380 nan 0.000 0.508 49 S N 0.466 116.232 115.700 0.111 0.000 2.465 49 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 49 S C 0.733 175.357 174.600 0.040 0.000 1.000 49 S CA 1.171 59.414 58.200 0.071 0.000 0.964 49 S CB -0.233 62.997 63.200 0.050 0.000 0.763 49 S HN 0.686 nan 8.310 nan 0.000 0.512 50 Q N -1.098 118.735 119.800 0.054 0.000 2.189 50 Q HA 0.307 4.646 4.340 -0.000 0.000 0.223 50 Q C -1.221 174.574 176.000 -0.341 0.000 0.828 50 Q CA -0.253 55.460 55.803 -0.150 0.000 0.967 50 Q CB 0.581 29.184 28.738 -0.225 0.000 1.139 50 Q HN 0.636 nan 8.270 nan 0.000 0.497 51 W N 0.183 121.487 121.300 0.007 0.000 2.998 51 W HA 0.535 5.196 4.660 0.001 0.000 0.335 51 W C -0.960 175.570 176.519 0.018 0.000 1.110 51 W CA -0.678 56.668 57.345 0.002 0.000 1.230 51 W CB 1.456 30.904 29.460 -0.019 0.000 1.405 51 W HN -0.352 nan 8.180 nan 0.000 0.493 52 V N 3.372 123.451 119.914 0.276 0.000 2.628 52 V HA 0.546 4.665 4.120 -0.000 0.000 0.306 52 V C -0.538 175.679 176.094 0.204 0.000 1.045 52 V CA -1.097 61.319 62.300 0.192 0.000 0.905 52 V CB 1.798 33.690 31.823 0.115 0.000 0.997 52 V HN 0.294 nan 8.190 nan 0.000 0.436 53 V N 3.584 123.595 119.914 0.160 0.000 2.427 53 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 53 V C 0.193 176.353 176.094 0.110 0.000 1.034 53 V CA 0.242 62.628 62.300 0.142 0.000 0.893 53 V CB 1.675 33.575 31.823 0.128 0.000 0.982 53 V HN 0.984 nan 8.190 nan 0.000 0.452 54 S N 2.996 118.748 115.700 0.087 0.000 2.903 54 S HA 0.869 5.339 4.470 -0.000 0.000 0.314 54 S C -0.579 174.015 174.600 -0.011 0.000 1.177 54 S CA 0.067 58.286 58.200 0.033 0.000 0.859 54 S CB 1.693 64.895 63.200 0.003 0.000 1.265 54 S HN 1.093 nan 8.310 nan 0.000 0.584 55 A N 0.640 123.405 122.820 -0.092 0.000 2.327 55 A HA 0.726 5.046 4.320 -0.000 0.000 0.283 55 A C 1.203 178.644 177.584 -0.239 0.000 1.127 55 A CA 0.180 52.114 52.037 -0.171 0.000 0.810 55 A CB 0.306 19.133 19.000 -0.289 0.000 1.066 55 A HN 1.353 nan 8.150 nan 0.000 0.492 56 A N 1.141 123.752 122.820 -0.349 0.000 1.972 56 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 56 A C 1.757 179.097 177.584 -0.407 0.000 1.169 56 A CA 1.792 53.498 52.037 -0.551 0.000 0.635 56 A CB -0.986 17.223 19.000 -1.319 0.000 0.810 56 A HN 1.091 nan 8.150 nan 0.000 0.446 57 H N -2.090 116.833 119.070 -0.245 0.000 2.545 57 H HA -0.026 4.529 4.556 -0.001 0.000 0.282 57 H C 1.298 176.692 175.328 0.110 0.000 1.020 57 H CA 1.282 57.362 56.048 0.053 0.000 1.243 57 H CB -0.618 29.234 29.762 0.149 0.000 1.377 57 H HN 0.404 nan 8.280 nan 0.000 0.581 58 c N 1.249 119.713 118.600 -0.228 0.000 2.626 58 c HA 0.060 4.630 4.570 -0.000 0.000 0.266 58 c C 0.813 174.979 174.090 0.126 0.000 1.317 58 c CA -0.715 55.612 56.329 -0.003 0.000 1.716 58 c CB -2.289 40.170 42.510 -0.084 0.000 1.819 58 c HN 0.569 nan 8.230 nan 0.000 0.578 59 Y N 4.192 124.501 120.300 0.016 0.000 2.717 59 Y HA 0.296 4.846 4.550 -0.000 0.000 0.330 59 Y C 0.429 176.333 175.900 0.007 0.000 1.217 59 Y CA 0.455 58.572 58.100 0.029 0.000 1.506 59 Y CB -0.020 38.447 38.460 0.013 0.000 1.268 59 Y HN 0.509 nan 8.280 nan 0.000 0.561 60 K N 2.770 122.449 120.400 -1.200 0.000 2.607 60 K HA 0.580 4.900 4.320 -0.000 0.000 0.287 60 K C -1.214 174.849 176.600 -0.894 0.000 0.996 60 K CA -0.709 54.851 56.287 -1.212 0.000 0.876 60 K CB 0.795 32.869 32.500 -0.710 0.000 1.496 60 K HN 0.575 nan 8.250 nan 0.000 0.415 61 S N -0.363 115.011 115.700 -0.543 0.000 2.603 61 S HA 0.521 4.991 4.470 -0.000 0.000 0.268 61 S C 0.941 175.418 174.600 -0.205 0.000 1.317 61 S CA 0.176 58.240 58.200 -0.228 0.000 1.012 61 S CB 0.637 63.787 63.200 -0.082 0.000 0.926 61 S HN 1.670 nan 8.310 nan 0.000 0.539 62 G N 0.847 109.572 108.800 -0.125 0.000 2.212 62 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.255 62 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.255 62 G C -0.179 174.648 174.900 -0.122 0.000 1.062 62 G CA -0.031 44.998 45.100 -0.118 0.000 0.815 62 G HN 0.802 nan 8.290 nan 0.000 0.497 63 I N 0.290 120.810 120.570 -0.084 0.000 2.395 63 I HA 0.272 4.441 4.170 -0.000 0.000 0.289 63 I C 0.723 176.805 176.117 -0.058 0.000 1.023 63 I CA -0.199 61.083 61.300 -0.030 0.000 1.350 63 I CB 1.475 39.488 38.000 0.023 0.000 1.409 63 I HN 0.277 nan 8.210 nan 0.000 0.507 64 Q N 5.695 125.443 119.800 -0.086 0.000 2.307 64 Q HA 0.427 4.767 4.340 -0.000 0.000 0.262 64 Q C -1.351 174.571 176.000 -0.131 0.000 0.961 64 Q CA -0.709 55.026 55.803 -0.114 0.000 0.882 64 Q CB 1.957 30.595 28.738 -0.168 0.000 1.264 64 Q HN 0.476 nan 8.270 nan 0.000 0.446 65 V N 5.013 124.875 119.914 -0.087 0.000 2.498 65 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 65 V C -0.066 175.999 176.094 -0.049 0.000 1.048 65 V CA -0.225 62.033 62.300 -0.070 0.000 0.967 65 V CB 1.168 32.975 31.823 -0.027 0.000 0.988 65 V HN 0.728 nan 8.190 nan 0.000 0.473 66 R N 5.059 125.518 120.500 -0.069 0.000 2.337 66 R HA 0.622 4.962 4.340 -0.000 0.000 0.319 66 R C -1.232 175.124 176.300 0.093 0.000 0.954 66 R CA -0.588 55.520 56.100 0.013 0.000 0.840 66 R CB 1.311 31.483 30.300 -0.213 0.000 1.164 66 R HN 0.505 nan 8.270 nan 0.000 0.472 70 E N 0.506 120.811 120.200 0.175 0.000 2.331 70 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 70 E C 0.107 176.891 176.600 0.306 0.000 1.036 70 E CA -0.179 56.342 56.400 0.202 0.000 0.864 70 E CB 2.523 32.287 29.700 0.107 0.000 1.035 70 E HN 0.212 nan 8.360 nan 0.000 0.408 71 D N 1.036 121.581 120.400 0.242 0.000 3.136 71 D HA -0.063 4.576 4.640 -0.000 0.000 0.254 71 D C -0.004 176.496 176.300 0.334 0.000 1.563 71 D CA -0.035 54.132 54.000 0.277 0.000 1.225 71 D CB 0.273 41.155 40.800 0.136 0.000 1.079 71 D HN 0.225 nan 8.370 nan 0.000 0.314 72 N N 1.182 119.987 118.700 0.175 0.000 2.405 72 N HA 0.057 4.796 4.740 -0.000 0.000 0.260 72 N C 1.182 176.702 175.510 0.018 0.000 1.152 72 N CA -0.038 53.086 53.050 0.123 0.000 0.948 72 N CB 0.578 39.112 38.487 0.078 0.000 1.111 72 N HN 0.419 nan 8.380 nan 0.000 0.485 73 I N 0.383 120.875 120.570 -0.130 0.000 3.176 73 I HA 0.037 4.207 4.170 -0.000 0.000 0.275 73 I C 0.562 176.595 176.117 -0.140 0.000 1.298 73 I CA 0.604 61.722 61.300 -0.303 0.000 1.445 73 I CB -0.069 37.496 38.000 -0.725 0.000 1.075 73 I HN 0.194 nan 8.210 nan 0.000 0.482 74 N N 0.761 119.426 118.700 -0.058 0.000 2.205 74 N HA 0.254 4.994 4.740 -0.000 0.000 0.201 74 N C -0.386 175.132 175.510 0.013 0.000 1.128 74 N CA 0.279 53.319 53.050 -0.017 0.000 0.867 74 N CB 1.631 40.117 38.487 -0.003 0.000 0.996 74 N HN 0.179 nan 8.380 nan 0.000 0.503 75 V N 1.121 121.049 119.914 0.024 0.000 2.638 75 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 75 V C 0.008 176.127 176.094 0.041 0.000 1.052 75 V CA -0.906 61.413 62.300 0.032 0.000 0.885 75 V CB 2.676 34.516 31.823 0.029 0.000 0.999 75 V HN -0.294 nan 8.190 nan 0.000 0.424 76 V N 4.369 124.304 119.914 0.036 0.000 2.415 76 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 76 V C 0.994 177.085 176.094 -0.004 0.000 1.042 76 V CA 0.339 62.647 62.300 0.012 0.000 1.000 76 V CB 0.572 32.387 31.823 -0.015 0.000 1.015 76 V HN 1.029 nan 8.190 nan 0.000 0.478 77 E N 3.403 123.601 120.200 -0.003 0.000 2.431 77 E HA 0.279 4.629 4.350 -0.000 0.000 0.200 77 E C 1.603 178.194 176.600 -0.015 0.000 0.995 77 E CA 0.653 57.053 56.400 0.000 0.000 0.915 77 E CB 0.781 30.493 29.700 0.019 0.000 0.930 77 E HN 1.003 nan 8.360 nan 0.000 0.496 78 G N 1.566 110.343 108.800 -0.038 0.000 2.260 78 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.179 78 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.179 78 G C 0.545 175.414 174.900 -0.052 0.000 1.002 78 G CA 0.084 45.155 45.100 -0.049 0.000 0.677 78 G HN 0.263 nan 8.290 nan 0.000 0.486 79 N N 0.439 119.116 118.700 -0.039 0.000 2.184 79 N HA 0.145 4.884 4.740 -0.000 0.000 0.206 79 N C -0.037 175.452 175.510 -0.035 0.000 1.151 79 N CA 0.036 53.070 53.050 -0.027 0.000 0.878 79 N CB 0.552 39.040 38.487 0.002 0.000 1.014 79 N HN 0.455 nan 8.380 nan 0.000 0.512 80 E N 0.862 121.012 120.200 -0.083 0.000 2.390 80 E HA 0.127 4.476 4.350 -0.000 0.000 0.261 80 E C -0.645 175.862 176.600 -0.154 0.000 1.076 80 E CA 0.475 56.812 56.400 -0.104 0.000 0.905 80 E CB 0.927 30.463 29.700 -0.274 0.000 0.984 80 E HN 0.182 nan 8.360 nan 0.000 0.427 81 Q N 1.641 121.422 119.800 -0.032 0.000 2.292 81 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 81 Q C -1.267 174.858 176.000 0.208 0.000 1.024 81 Q CA -0.632 55.164 55.803 -0.011 0.000 0.768 81 Q CB 1.280 30.031 28.738 0.022 0.000 1.250 81 Q HN 0.356 nan 8.270 nan 0.000 0.447 82 F N 3.369 123.301 119.950 -0.030 0.000 2.388 82 F HA 0.548 5.075 4.527 -0.000 0.000 0.358 82 F C -0.013 175.764 175.800 -0.039 0.000 1.122 82 F CA -1.272 56.705 58.000 -0.039 0.000 1.056 82 F CB 0.692 39.666 39.000 -0.042 0.000 1.155 82 F HN 0.346 nan 8.300 nan 0.000 0.461 83 I N 2.104 122.750 120.570 0.126 0.000 2.499 83 I HA 0.249 4.418 4.170 -0.000 0.000 0.288 83 I C -0.076 176.040 176.117 -0.002 0.000 1.048 83 I CA -0.538 60.788 61.300 0.044 0.000 1.062 83 I CB 2.105 40.115 38.000 0.017 0.000 1.238 83 I HN 0.323 nan 8.210 nan 0.000 0.426 84 S N 3.714 119.404 115.700 -0.016 0.000 2.576 84 S HA 0.453 4.922 4.470 -0.000 0.000 0.276 84 S C 0.383 174.950 174.600 -0.055 0.000 1.339 84 S CA -0.647 57.530 58.200 -0.039 0.000 1.039 84 S CB 1.184 64.363 63.200 -0.035 0.000 0.902 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 1.881 124.667 122.820 -0.057 0.000 2.440 85 A HA 0.380 4.700 4.320 -0.000 0.000 0.251 85 A C 1.237 178.779 177.584 -0.070 0.000 1.089 85 A CA -0.162 51.834 52.037 -0.069 0.000 0.779 85 A CB 0.098 19.073 19.000 -0.041 0.000 1.022 85 A HN 0.916 nan 8.150 nan 0.000 0.492 86 S N 1.123 116.761 115.700 -0.102 0.000 2.483 86 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 86 S C 0.514 175.079 174.600 -0.057 0.000 1.030 86 S CA 0.551 58.701 58.200 -0.083 0.000 0.925 86 S CB -0.002 63.132 63.200 -0.111 0.000 0.795 86 S HN 0.771 nan 8.310 nan 0.000 0.511 87 K N 0.460 120.821 120.400 -0.065 0.000 2.542 87 K HA 0.535 4.855 4.320 -0.000 0.000 0.259 87 K C -1.798 174.832 176.600 0.051 0.000 0.932 87 K CA -0.348 55.940 56.287 0.002 0.000 0.820 87 K CB 2.073 34.575 32.500 0.004 0.000 1.345 87 K HN 0.115 nan 8.250 nan 0.000 0.432 88 S N 2.984 118.760 115.700 0.126 0.000 2.503 88 S HA 0.600 5.070 4.470 -0.000 0.000 0.301 88 S C -0.702 174.019 174.600 0.201 0.000 1.087 88 S CA -0.695 57.620 58.200 0.192 0.000 1.042 88 S CB 0.885 64.249 63.200 0.274 0.000 1.043 88 S HN 0.468 nan 8.310 nan 0.000 0.489 89 I N 2.632 123.346 120.570 0.240 0.000 2.493 89 I HA 0.274 4.443 4.170 -0.000 0.000 0.279 89 I C -0.634 175.656 176.117 0.288 0.000 1.045 89 I CA -0.678 60.768 61.300 0.244 0.000 1.106 89 I CB 1.470 39.626 38.000 0.260 0.000 1.216 89 I HN 0.265 nan 8.210 nan 0.000 0.459 90 V N 5.143 125.158 119.914 0.169 0.000 2.715 90 V HA 0.028 4.147 4.120 -0.000 0.000 0.299 90 V C 0.846 177.015 176.094 0.126 0.000 1.054 90 V CA -0.233 62.130 62.300 0.104 0.000 1.077 90 V CB 0.687 32.502 31.823 -0.013 0.000 0.972 90 V HN 0.605 nan 8.190 nan 0.000 0.484 91 H N 7.973 126.970 119.070 -0.121 0.000 3.064 91 H HA -0.006 4.550 4.556 -0.001 0.000 0.329 91 H C -1.387 173.837 175.328 -0.174 0.000 1.020 91 H CA -0.767 55.015 56.048 -0.444 0.000 1.402 91 H CB 1.488 30.844 29.762 -0.678 0.000 1.379 91 H HN 0.427 nan 8.280 nan 0.000 0.594 92 P HA -0.100 nan 4.420 nan 0.000 0.218 92 P C 0.652 177.954 177.300 0.003 0.000 1.148 92 P CA 1.073 64.069 63.100 -0.174 0.000 0.822 92 P CB 0.365 31.928 31.700 -0.228 0.000 0.784 93 S N -2.078 113.746 115.700 0.207 0.000 2.575 93 S HA 0.092 4.562 4.470 -0.000 0.000 0.237 93 S C 0.193 174.893 174.600 0.166 0.000 0.975 93 S CA -0.608 57.704 58.200 0.186 0.000 0.960 93 S CB -0.825 62.489 63.200 0.190 0.000 0.822 93 S HN 0.083 nan 8.310 nan 0.000 0.472 94 Y N 4.132 124.465 120.300 0.055 0.000 2.721 94 Y HA 0.172 4.721 4.550 -0.001 0.000 0.329 94 Y C 0.134 176.015 175.900 -0.031 0.000 1.211 94 Y CA -0.423 57.664 58.100 -0.022 0.000 1.512 94 Y CB 0.093 38.542 38.460 -0.018 0.000 1.249 94 Y HN 0.086 nan 8.280 nan 0.000 0.549 95 N N 3.774 122.128 118.700 -0.577 0.000 2.479 95 N HA 0.077 4.817 4.740 -0.000 0.000 0.261 95 N C 0.282 175.240 175.510 -0.920 0.000 0.979 95 N CA 0.270 52.953 53.050 -0.611 0.000 0.930 95 N CB 1.330 39.639 38.487 -0.298 0.000 1.172 95 N HN 0.745 nan 8.380 nan 0.000 0.499 96 S N 3.159 118.259 115.700 -0.999 0.000 2.447 96 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 96 S C 1.176 175.576 174.600 -0.332 0.000 1.006 96 S CA 0.504 58.320 58.200 -0.641 0.000 0.957 96 S CB 0.011 63.034 63.200 -0.294 0.000 0.773 96 S HN 0.503 nan 8.310 nan 0.000 0.507 97 N N 2.196 120.710 118.700 -0.310 0.000 2.171 97 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 97 N C 1.929 177.255 175.510 -0.306 0.000 1.021 97 N CA 2.052 54.954 53.050 -0.246 0.000 0.854 97 N CB -0.795 37.577 38.487 -0.193 0.000 0.994 97 N HN 0.828 nan 8.380 nan 0.000 0.426 98 T N -1.902 112.455 114.554 -0.328 0.000 3.014 98 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 98 T C 1.077 175.484 174.700 -0.488 0.000 1.060 98 T CA -0.083 61.789 62.100 -0.380 0.000 1.040 98 T CB 0.118 68.838 68.868 -0.247 0.000 0.971 98 T HN 0.148 nan 8.240 nan 0.000 0.497 99 L N -0.054 120.948 121.223 -0.369 0.000 4.496 99 L HA -0.173 4.167 4.340 -0.000 0.000 0.419 99 L C 0.195 177.053 176.870 -0.022 0.000 1.139 99 L CA 0.163 54.898 54.840 -0.175 0.000 0.975 99 L CB -2.491 39.354 42.059 -0.357 0.000 2.099 99 L HN 0.340 nan 8.230 nan 0.000 0.818 100 N N 2.199 120.856 118.700 -0.072 0.000 2.458 100 N HA 0.091 4.830 4.740 -0.000 0.000 0.258 100 N C 0.727 176.274 175.510 0.061 0.000 1.219 100 N CA 0.803 53.859 53.050 0.011 0.000 0.902 100 N CB 0.230 38.702 38.487 -0.026 0.000 1.076 100 N HN 0.269 nan 8.380 nan 0.000 0.455 101 N N 0.852 119.581 118.700 0.048 0.000 2.758 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 101 N C -1.271 174.167 175.510 -0.119 0.000 1.076 101 N CA 0.449 53.407 53.050 -0.154 0.000 0.696 101 N CB -1.197 37.119 38.487 -0.285 0.000 0.979 101 N HN 0.648 nan 8.380 nan 0.000 0.550 102 D N 1.325 121.713 120.400 -0.021 0.000 2.551 102 D HA 0.445 5.085 4.640 -0.000 0.000 0.223 102 D C 0.028 176.200 176.300 -0.213 0.000 1.144 102 D CA 0.072 54.046 54.000 -0.043 0.000 1.025 102 D CB -0.210 40.692 40.800 0.172 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 1.930 122.297 120.570 -0.338 0.000 2.841 103 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 103 I C -1.854 174.205 176.117 -0.097 0.000 1.304 103 I CA -0.885 60.271 61.300 -0.240 0.000 1.019 103 I CB 1.829 39.568 38.000 -0.435 0.000 1.282 103 I HN 0.164 nan 8.210 nan 0.000 0.432 104 M N 7.305 126.951 119.600 0.077 0.000 2.470 104 M HA 0.524 5.004 4.480 -0.000 0.000 0.285 104 M C -2.264 174.198 176.300 0.271 0.000 1.213 104 M CA -0.620 54.806 55.300 0.210 0.000 0.901 104 M CB 2.269 34.927 32.600 0.097 0.000 1.718 104 M HN 0.521 nan 8.290 nan 0.000 0.469 105 L N 4.666 126.084 121.223 0.325 0.000 2.325 105 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 105 L C -1.055 176.021 176.870 0.344 0.000 1.023 105 L CA -0.658 54.357 54.840 0.292 0.000 0.811 105 L CB 1.952 44.090 42.059 0.132 0.000 1.249 105 L HN 0.655 nan 8.230 nan 0.000 0.431 106 I N 3.139 123.904 120.570 0.325 0.000 2.418 106 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 106 I C -0.283 175.819 176.117 -0.024 0.000 1.008 106 I CA -0.593 60.799 61.300 0.153 0.000 1.104 106 I CB 1.914 39.966 38.000 0.087 0.000 1.264 106 I HN 0.497 nan 8.210 nan 0.000 0.438 107 K N 6.872 127.054 120.400 -0.364 0.000 2.172 107 K HA 0.555 4.875 4.320 -0.000 0.000 0.276 107 K C -0.884 175.440 176.600 -0.461 0.000 1.013 107 K CA -0.535 55.207 56.287 -0.907 0.000 0.913 107 K CB 0.981 32.743 32.500 -1.230 0.000 1.055 107 K HN 0.549 nan 8.250 nan 0.000 0.461 108 L N 4.510 125.475 121.223 -0.430 0.000 2.395 108 L HA 0.172 4.512 4.340 -0.000 0.000 0.269 108 L C 1.598 178.342 176.870 -0.209 0.000 1.133 108 L CA -0.193 54.507 54.840 -0.233 0.000 0.812 108 L CB 1.076 43.037 42.059 -0.164 0.000 1.125 108 L HN 0.793 nan 8.230 nan 0.000 0.452 109 K N 1.240 121.561 120.400 -0.132 0.000 2.147 109 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 109 K C 0.403 176.951 176.600 -0.086 0.000 1.049 109 K CA 1.091 57.318 56.287 -0.100 0.000 0.936 109 K CB 0.271 32.732 32.500 -0.064 0.000 0.722 109 K HN 0.758 nan 8.250 nan 0.000 0.446 110 S N -1.263 114.391 115.700 -0.077 0.000 2.588 110 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 110 S C -0.868 173.698 174.600 -0.057 0.000 1.130 110 S CA -0.930 57.235 58.200 -0.057 0.000 0.855 110 S CB 1.815 64.994 63.200 -0.034 0.000 1.116 110 S HN 0.209 nan 8.310 nan 0.000 0.472 111 A N 1.324 124.119 122.820 -0.042 0.000 2.477 111 A HA 0.662 4.982 4.320 -0.000 0.000 0.246 111 A C 0.828 178.405 177.584 -0.011 0.000 1.078 111 A CA -0.014 52.007 52.037 -0.027 0.000 0.770 111 A CB -0.663 18.331 19.000 -0.010 0.000 1.011 111 A HN 1.707 nan 8.150 nan 0.000 0.494 112 A N 2.421 125.242 122.820 0.000 0.000 2.425 112 A HA 0.464 4.784 4.320 -0.000 0.000 0.242 112 A C 0.857 178.451 177.584 0.017 0.000 1.077 112 A CA 0.466 52.512 52.037 0.014 0.000 0.781 112 A CB 0.042 19.061 19.000 0.031 0.000 1.020 112 A HN 1.386 nan 8.150 nan 0.000 0.494 113 S N 1.562 117.271 115.700 0.014 0.000 2.439 113 S HA 0.462 4.931 4.470 -0.000 0.000 0.282 113 S C -0.304 174.309 174.600 0.022 0.000 1.170 113 S CA -0.532 57.677 58.200 0.014 0.000 1.054 113 S CB -0.659 62.544 63.200 0.005 0.000 0.956 113 S HN 0.476 nan 8.310 nan 0.000 0.490 114 L N 6.187 127.426 121.223 0.027 0.000 2.276 114 L HA 0.559 4.898 4.340 -0.000 0.000 0.286 114 L C 0.520 177.407 176.870 0.029 0.000 1.061 114 L CA -0.578 54.283 54.840 0.035 0.000 0.807 114 L CB 0.639 42.723 42.059 0.042 0.000 1.177 114 L HN 0.657 nan 8.230 nan 0.000 0.429 115 N N -0.388 118.330 118.700 0.030 0.000 3.587 115 N HA 0.126 4.866 4.740 -0.000 0.000 0.339 115 N C 0.722 176.250 175.510 0.030 0.000 1.636 115 N CA 0.116 53.182 53.050 0.026 0.000 0.788 115 N CB 0.771 39.269 38.487 0.017 0.000 2.205 115 N HN 0.449 nan 8.380 nan 0.000 0.600 116 S N 0.458 116.173 115.700 0.025 0.000 2.368 116 S HA -0.046 4.423 4.470 -0.000 0.000 0.224 116 S C 1.335 175.952 174.600 0.028 0.000 1.029 116 S CA 1.074 59.291 58.200 0.027 0.000 0.988 116 S CB -0.108 63.105 63.200 0.021 0.000 0.838 116 S HN 0.436 nan 8.310 nan 0.000 0.462 117 R N 0.134 120.648 120.500 0.023 0.000 2.276 117 R HA 0.307 4.646 4.340 -0.000 0.000 0.196 117 R C -0.536 175.781 176.300 0.028 0.000 0.961 117 R CA 0.276 56.388 56.100 0.021 0.000 1.024 117 R CB 0.290 30.600 30.300 0.018 0.000 0.940 117 R HN 0.293 nan 8.270 nan 0.000 0.480 118 V N 0.722 120.659 119.914 0.037 0.000 2.525 118 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 118 V C -0.691 175.443 176.094 0.066 0.000 1.034 118 V CA -0.847 61.484 62.300 0.052 0.000 0.863 118 V CB 1.555 33.408 31.823 0.049 0.000 0.999 118 V HN 0.178 nan 8.190 nan 0.000 0.423 119 A N 3.293 126.170 122.820 0.095 0.000 2.594 119 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 119 A C -0.237 177.442 177.584 0.158 0.000 1.071 119 A CA -0.336 51.769 52.037 0.112 0.000 0.685 119 A CB 1.975 21.044 19.000 0.115 0.000 1.285 119 A HN 1.057 nan 8.150 nan 0.000 0.405 120 S N 0.249 116.024 115.700 0.126 0.000 2.617 120 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 120 S C -0.156 174.499 174.600 0.091 0.000 1.292 120 S CA -0.315 57.958 58.200 0.122 0.000 1.010 120 S CB 0.969 64.221 63.200 0.086 0.000 0.944 120 S HN 1.315 nan 8.310 nan 0.000 0.536 121 I N 1.614 122.195 120.570 0.018 0.000 2.392 121 I HA 0.451 4.620 4.170 -0.000 0.000 0.295 121 I C 0.330 176.388 176.117 -0.098 0.000 0.985 121 I CA -0.066 61.135 61.300 -0.165 0.000 1.221 121 I CB 1.758 39.407 38.000 -0.585 0.000 1.366 121 I HN 0.845 nan 8.210 nan 0.000 0.467 122 S N 6.470 122.115 115.700 -0.090 0.000 2.562 122 S HA 0.364 4.834 4.470 -0.000 0.000 0.281 122 S C -0.049 174.519 174.600 -0.053 0.000 1.333 122 S CA -0.462 57.706 58.200 -0.052 0.000 1.052 122 S CB 0.087 63.261 63.200 -0.043 0.000 0.884 122 S HN 0.532 nan 8.310 nan 0.000 0.506 123 L N 6.059 127.267 121.223 -0.025 0.000 2.417 123 L HA 0.388 4.727 4.340 -0.000 0.000 0.268 123 L C -1.653 175.212 176.870 -0.009 0.000 1.158 123 L CA -1.869 52.967 54.840 -0.007 0.000 0.819 123 L CB 0.399 42.463 42.059 0.007 0.000 1.112 123 L HN 0.561 nan 8.230 nan 0.000 0.458 124 P HA 0.176 nan 4.420 nan 0.000 0.276 124 P C -0.584 176.714 177.300 -0.004 0.000 1.244 124 P CA -0.342 62.753 63.100 -0.008 0.000 0.801 124 P CB 1.067 32.764 31.700 -0.005 0.000 1.006 128 c N 2.325 120.894 118.600 -0.051 0.000 2.656 128 c HA 0.791 5.361 4.570 -0.000 0.000 0.391 128 c C 1.610 175.634 174.090 -0.111 0.000 1.300 128 c CA 0.364 56.646 56.329 -0.078 0.000 2.302 128 c CB -0.178 42.289 42.510 -0.071 0.000 2.655 128 c HN 1.149 nan 8.230 nan 0.000 0.656 129 A N 2.422 125.135 122.820 -0.179 0.000 2.304 129 A HA 0.594 4.914 4.320 -0.000 0.000 0.271 129 A C 0.371 177.838 177.584 -0.195 0.000 1.091 129 A CA -0.089 51.829 52.037 -0.199 0.000 0.812 129 A CB 0.252 19.084 19.000 -0.280 0.000 1.056 129 A HN 0.897 nan 8.150 nan 0.000 0.489 133 G N 0.752 109.520 108.800 -0.054 0.000 2.241 133 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.244 133 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.244 133 G C 0.574 175.443 174.900 -0.051 0.000 0.998 133 G CA 0.698 45.770 45.100 -0.047 0.000 0.621 133 G HN 1.714 nan 8.290 nan 0.000 0.519 134 T N 3.081 117.596 114.554 -0.065 0.000 2.888 134 T HA 0.409 4.759 4.350 -0.000 0.000 0.301 134 T C 0.316 174.983 174.700 -0.055 0.000 1.001 134 T CA 0.199 62.262 62.100 -0.062 0.000 1.147 134 T CB 1.065 69.884 68.868 -0.083 0.000 0.931 134 T HN 0.276 nan 8.240 nan 0.000 0.541 135 Q N 2.276 122.057 119.800 -0.033 0.000 2.295 135 Q HA 0.275 4.615 4.340 -0.000 0.000 0.259 135 Q C -0.389 175.605 176.000 -0.010 0.000 0.976 135 Q CA -0.114 55.680 55.803 -0.014 0.000 0.923 135 Q CB 0.756 29.501 28.738 0.011 0.000 1.185 135 Q HN 0.697 nan 8.270 nan 0.000 0.410 136 c N 2.298 120.891 118.600 -0.011 0.000 2.486 136 c HA 0.610 5.180 4.570 -0.000 0.000 0.348 136 c C -0.014 174.089 174.090 0.022 0.000 1.203 136 c CA -0.879 55.445 56.329 -0.008 0.000 1.911 136 c CB 0.988 43.477 42.510 -0.035 0.000 2.340 136 c HN 0.730 nan 8.230 nan 0.000 0.511 137 L N 2.445 123.688 121.223 0.034 0.000 2.280 137 L HA 0.663 5.003 4.340 -0.000 0.000 0.287 137 L C -0.714 176.173 176.870 0.029 0.000 1.023 137 L CA 0.126 55.001 54.840 0.058 0.000 0.819 137 L CB 0.159 42.275 42.059 0.094 0.000 1.212 137 L HN 0.552 nan 8.230 nan 0.000 0.420 138 I N 4.240 124.809 120.570 -0.000 0.000 2.441 138 I HA 0.617 4.786 4.170 -0.000 0.000 0.295 138 I C -0.205 175.878 176.117 -0.057 0.000 0.994 138 I CA -0.357 60.931 61.300 -0.020 0.000 1.144 138 I CB 1.904 39.887 38.000 -0.028 0.000 1.314 138 I HN 0.726 nan 8.210 nan 0.000 0.445 139 S N 3.260 118.921 115.700 -0.065 0.000 2.588 139 S HA 1.007 5.477 4.470 -0.000 0.000 0.275 139 S C -0.509 173.977 174.600 -0.191 0.000 1.130 139 S CA -0.726 57.364 58.200 -0.184 0.000 0.855 139 S CB 2.486 65.539 63.200 -0.244 0.000 1.116 139 S HN 1.125 nan 8.310 nan 0.000 0.472 140 G N -0.210 108.385 108.800 -0.342 0.000 2.313 140 G HA2 0.384 4.343 3.960 -0.000 0.000 0.296 140 G HA3 0.384 4.343 3.960 -0.000 0.000 0.296 140 G C -1.491 173.184 174.900 -0.376 0.000 1.356 140 G CA -0.809 44.117 45.100 -0.290 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.552 141 W N 1.267 122.522 121.300 -0.075 0.000 3.067 141 W HA 0.411 5.071 4.660 -0.000 0.000 0.417 141 W C 1.015 177.552 176.519 0.030 0.000 1.029 141 W CA -0.161 57.095 57.345 -0.148 0.000 1.992 141 W CB 0.892 30.058 29.460 -0.489 0.000 1.122 141 W HN 0.803 nan 8.180 nan 0.000 0.681 142 G N 1.164 110.111 108.800 0.247 0.000 2.621 142 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.271 142 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.271 142 G C 0.061 174.949 174.900 -0.020 0.000 1.236 142 G CA -0.406 44.847 45.100 0.254 0.000 0.958 142 G HN -0.052 nan 8.290 nan 0.000 0.512 143 N N -0.809 117.706 118.700 -0.309 0.000 2.407 143 N HA -0.012 4.727 4.740 -0.000 0.000 0.250 143 N C 1.501 176.853 175.510 -0.264 0.000 1.236 143 N CA 0.769 53.436 53.050 -0.638 0.000 0.879 143 N CB 0.951 39.111 38.487 -0.545 0.000 1.088 143 N HN 0.477 nan 8.380 nan 0.000 0.450 144 T N -0.824 113.589 114.554 -0.234 0.000 3.069 144 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 144 T C 0.177 174.825 174.700 -0.087 0.000 1.053 144 T CA 0.048 62.077 62.100 -0.117 0.000 0.964 144 T CB 0.163 68.981 68.868 -0.082 0.000 1.005 144 T HN 0.203 nan 8.240 nan 0.000 0.532 145 K N 1.202 121.540 120.400 -0.103 0.000 2.221 145 K HA 0.481 4.801 4.320 -0.000 0.000 0.258 145 K C 0.792 177.367 176.600 -0.042 0.000 0.944 145 K CA -0.431 55.821 56.287 -0.060 0.000 0.823 145 K CB 2.002 34.470 32.500 -0.053 0.000 1.113 145 K HN 0.036 nan 8.250 nan 0.000 0.431 146 S N 1.114 116.802 115.700 -0.020 0.000 2.395 146 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 146 S C 0.320 174.921 174.600 0.001 0.000 1.027 146 S CA 0.791 58.988 58.200 -0.005 0.000 0.965 146 S CB 0.271 63.472 63.200 0.002 0.000 0.812 146 S HN 0.527 nan 8.310 nan 0.000 0.482 147 S N 0.700 116.398 115.700 -0.002 0.000 2.596 147 S HA 0.680 5.150 4.470 -0.000 0.000 0.318 147 S C 0.042 174.643 174.600 0.002 0.000 1.097 147 S CA -0.208 57.994 58.200 0.004 0.000 1.080 147 S CB 1.069 64.272 63.200 0.006 0.000 0.991 147 S HN 0.922 nan 8.310 nan 0.000 0.471 148 G N 2.464 111.269 108.800 0.008 0.000 2.548 148 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 148 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 148 G C -0.828 174.073 174.900 0.002 0.000 1.308 148 G CA -0.663 44.444 45.100 0.012 0.000 0.924 148 G HN 0.791 nan 8.290 nan 0.000 0.540 149 T N 0.030 114.589 114.554 0.009 0.000 2.991 149 T HA 0.695 5.044 4.350 -0.000 0.000 0.303 149 T C -0.726 173.974 174.700 -0.001 0.000 1.015 149 T CA 0.391 62.494 62.100 0.004 0.000 1.007 149 T CB 1.592 70.536 68.868 0.127 0.000 1.034 149 T HN 1.604 nan 8.240 nan 0.000 0.446 150 S N 2.592 118.220 115.700 -0.119 0.000 2.626 150 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 150 S C -1.965 172.536 174.600 -0.166 0.000 1.175 150 S CA -0.586 57.591 58.200 -0.039 0.000 0.982 150 S CB 0.537 63.721 63.200 -0.026 0.000 1.093 150 S HN 0.557 nan 8.310 nan 0.000 0.472 151 Y N 4.761 125.092 120.300 0.051 0.000 2.331 151 Y HA 0.529 5.078 4.550 -0.001 0.000 0.338 151 Y C -1.693 174.247 175.900 0.066 0.000 0.992 151 Y CA -1.489 56.652 58.100 0.068 0.000 1.121 151 Y CB 1.403 39.910 38.460 0.080 0.000 1.184 151 Y HN 0.510 nan 8.280 nan 0.000 0.469 152 P HA 0.189 nan 4.420 nan 0.000 0.278 152 P C -0.487 176.936 177.300 0.205 0.000 1.258 152 P CA -0.288 62.902 63.100 0.149 0.000 0.811 152 P CB 1.840 33.597 31.700 0.095 0.000 1.063 153 D N -0.598 119.901 120.400 0.165 0.000 2.262 153 D HA 0.023 4.663 4.640 -0.000 0.000 0.212 153 D C 0.845 177.313 176.300 0.281 0.000 0.964 153 D CA 0.826 54.923 54.000 0.161 0.000 0.875 153 D CB 0.251 41.107 40.800 0.093 0.000 0.996 153 D HN 0.269 nan 8.370 nan 0.000 0.497 154 V N -0.186 119.870 119.914 0.237 0.000 2.837 154 V HA 0.412 4.531 4.120 -0.000 0.000 0.310 154 V C 0.047 176.175 176.094 0.056 0.000 1.059 154 V CA -1.206 61.231 62.300 0.230 0.000 1.004 154 V CB 1.749 33.629 31.823 0.096 0.000 1.045 154 V HN -0.123 nan 8.190 nan 0.000 0.465 155 L N 3.395 124.523 121.223 -0.158 0.000 2.410 155 L HA 0.412 4.752 4.340 -0.000 0.000 0.273 155 L C 0.214 176.800 176.870 -0.474 0.000 1.152 155 L CA 0.617 55.001 54.840 -0.760 0.000 0.855 155 L CB -0.057 41.545 42.059 -0.760 0.000 1.129 155 L HN 0.754 nan 8.230 nan 0.000 0.463 156 K N 3.988 124.087 120.400 -0.502 0.000 2.156 156 K HA 0.563 4.883 4.320 -0.000 0.000 0.250 156 K C -1.047 175.277 176.600 -0.459 0.000 0.955 156 K CA -0.432 55.619 56.287 -0.393 0.000 0.855 156 K CB 1.705 34.048 32.500 -0.261 0.000 1.101 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.343 119.573 118.600 -0.617 0.000 2.802 157 c HA 0.674 5.244 4.570 -0.000 0.000 0.307 157 c C -1.171 172.581 174.090 -0.563 0.000 1.222 157 c CA -0.806 55.124 56.329 -0.665 0.000 1.580 157 c CB 1.611 43.511 42.510 -1.017 0.000 2.119 157 c HN 0.758 nan 8.230 nan 0.000 0.479 158 L N 2.633 123.746 121.223 -0.183 0.000 2.493 158 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 158 L C -1.062 175.912 176.870 0.173 0.000 0.954 158 L CA -0.184 54.704 54.840 0.080 0.000 0.844 158 L CB 1.328 43.432 42.059 0.074 0.000 1.302 158 L HN 0.564 nan 8.230 nan 0.000 0.405 159 K N 4.213 124.780 120.400 0.279 0.000 2.227 159 K HA 0.831 5.151 4.320 -0.000 0.000 0.280 159 K C -0.890 175.852 176.600 0.237 0.000 1.041 159 K CA -0.407 56.005 56.287 0.208 0.000 0.905 159 K CB 1.692 34.302 32.500 0.182 0.000 1.068 159 K HN 0.725 nan 8.250 nan 0.000 0.470 160 A N 4.613 127.511 122.820 0.129 0.000 2.520 160 A HA 0.580 4.899 4.320 -0.000 0.000 0.298 160 A C -2.780 174.753 177.584 -0.085 0.000 1.051 160 A CA -1.497 50.559 52.037 0.033 0.000 0.690 160 A CB 1.745 20.772 19.000 0.046 0.000 1.281 160 A HN 0.386 nan 8.150 nan 0.000 0.402 161 P HA 0.470 nan 4.420 nan 0.000 0.286 161 P C -0.472 176.770 177.300 -0.096 0.000 1.261 161 P CA -0.288 62.731 63.100 -0.135 0.000 0.821 161 P CB 0.858 32.465 31.700 -0.156 0.000 1.013 162 I N 2.495 123.034 120.570 -0.052 0.000 2.618 162 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 162 I C 0.955 177.073 176.117 0.000 0.000 1.146 162 I CA -0.019 61.285 61.300 0.007 0.000 1.425 162 I CB -0.019 37.920 38.000 -0.101 0.000 1.383 162 I HN 0.122 nan 8.210 nan 0.000 0.562 163 L N 5.342 126.599 121.223 0.057 0.000 2.399 163 L HA 0.291 4.631 4.340 -0.000 0.000 0.265 163 L C 0.783 177.677 176.870 0.040 0.000 1.089 163 L CA -0.597 54.261 54.840 0.029 0.000 0.802 163 L CB 1.260 43.342 42.059 0.039 0.000 1.180 163 L HN 0.700 nan 8.230 nan 0.000 0.454 164 S N -0.941 114.772 115.700 0.021 0.000 2.573 164 S HA -0.068 4.402 4.470 -0.000 0.000 0.277 164 S C 0.611 175.239 174.600 0.046 0.000 1.346 164 S CA -0.366 57.848 58.200 0.024 0.000 1.034 164 S CB 0.970 64.178 63.200 0.013 0.000 0.879 164 S HN 0.733 nan 8.310 nan 0.000 0.528 165 D N 1.418 121.845 120.400 0.045 0.000 2.144 165 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 165 D C 2.209 178.542 176.300 0.055 0.000 0.984 165 D CA 1.930 55.966 54.000 0.060 0.000 0.834 165 D CB -0.336 40.494 40.800 0.050 0.000 0.955 165 D HN 0.694 nan 8.370 nan 0.000 0.465 166 S N -1.292 114.432 115.700 0.039 0.000 2.387 166 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 166 S C 2.124 176.744 174.600 0.034 0.000 1.026 166 S CA 1.290 59.511 58.200 0.034 0.000 0.972 166 S CB -0.444 62.770 63.200 0.023 0.000 0.814 166 S HN 0.144 nan 8.310 nan 0.000 0.477 167 S N 0.203 115.922 115.700 0.031 0.000 2.368 167 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 167 S C 2.140 176.763 174.600 0.038 0.000 1.029 167 S CA 1.116 59.331 58.200 0.025 0.000 0.988 167 S CB -1.100 62.113 63.200 0.020 0.000 0.838 167 S HN 0.755 nan 8.310 nan 0.000 0.462 168 c N 1.522 120.162 118.600 0.068 0.000 2.432 168 c HA 0.053 4.623 4.570 -0.000 0.000 0.277 168 c C 2.561 176.732 174.090 0.134 0.000 1.249 168 c CA 1.169 57.564 56.329 0.110 0.000 1.725 168 c CB -1.238 41.343 42.510 0.118 0.000 2.028 168 c HN 0.620 nan 8.230 nan 0.000 0.477 169 K N 0.437 120.899 120.400 0.103 0.000 2.148 169 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 169 K C 2.231 178.875 176.600 0.074 0.000 1.050 169 K CA 1.632 57.982 56.287 0.105 0.000 0.942 169 K CB -0.198 32.351 32.500 0.082 0.000 0.724 169 K HN 0.428 nan 8.250 nan 0.000 0.446 170 S N 0.854 116.576 115.700 0.037 0.000 2.382 170 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 170 S C 2.053 176.623 174.600 -0.050 0.000 1.027 170 S CA 1.236 59.437 58.200 0.001 0.000 0.991 170 S CB -0.129 63.066 63.200 -0.008 0.000 0.823 170 S HN 0.436 nan 8.310 nan 0.000 0.469 171 A N -0.138 122.627 122.820 -0.092 0.000 1.968 171 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 171 A C 0.413 177.685 177.584 -0.520 0.000 1.169 171 A CA 0.874 52.714 52.037 -0.329 0.000 0.638 171 A CB -0.228 18.546 19.000 -0.377 0.000 0.812 171 A HN 0.535 nan 8.150 nan 0.000 0.446 172 Y N -0.339 119.979 120.300 0.031 0.000 2.511 172 Y HA 0.317 4.866 4.550 -0.002 0.000 0.356 172 Y C -2.718 173.239 175.900 0.095 0.000 1.002 172 Y CA -3.226 54.926 58.100 0.087 0.000 1.127 172 Y CB 0.426 38.961 38.460 0.124 0.000 1.137 172 Y HN 0.102 nan 8.280 nan 0.000 0.652 173 P HA 0.101 nan 4.420 nan 0.000 0.264 173 P C 1.096 178.468 177.300 0.121 0.000 1.193 173 P CA 1.427 64.593 63.100 0.111 0.000 0.763 173 P CB 0.905 32.641 31.700 0.061 0.000 0.810 174 G N 3.109 111.972 108.800 0.104 0.000 2.179 174 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 174 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 174 G C 0.694 175.651 174.900 0.096 0.000 0.977 174 G CA 0.247 45.397 45.100 0.083 0.000 0.641 174 G HN 0.573 nan 8.290 nan 0.000 0.533 175 Q N -0.833 119.064 119.800 0.162 0.000 2.245 175 Q HA 0.358 4.698 4.340 -0.000 0.000 0.236 175 Q C 0.545 176.684 176.000 0.232 0.000 0.842 175 Q CA -0.181 55.729 55.803 0.178 0.000 0.945 175 Q CB 1.101 30.011 28.738 0.287 0.000 1.122 175 Q HN 0.484 nan 8.270 nan 0.000 0.506 176 I N 2.887 123.588 120.570 0.218 0.000 2.312 176 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 176 I C 0.899 177.099 176.117 0.138 0.000 1.031 176 I CA 0.148 61.566 61.300 0.198 0.000 1.293 176 I CB 0.567 38.666 38.000 0.165 0.000 1.403 176 I HN 0.071 nan 8.210 nan 0.000 0.484 177 T N 1.764 116.399 114.554 0.135 0.000 2.862 177 T HA 0.259 4.609 4.350 -0.000 0.000 0.276 177 T C 1.154 175.913 174.700 0.098 0.000 0.974 177 T CA -0.574 61.584 62.100 0.096 0.000 0.966 177 T CB 1.130 70.044 68.868 0.078 0.000 1.072 177 T HN 0.444 nan 8.240 nan 0.000 0.538 178 S N 0.828 116.570 115.700 0.070 0.000 2.547 178 S HA -0.016 4.453 4.470 -0.000 0.000 0.235 178 S C 1.278 175.926 174.600 0.079 0.000 0.980 178 S CA 0.215 58.453 58.200 0.063 0.000 0.941 178 S CB -0.465 62.753 63.200 0.029 0.000 0.763 178 S HN 0.659 nan 8.310 nan 0.000 0.532 179 N N 0.779 119.541 118.700 0.103 0.000 2.276 179 N HA 0.276 5.016 4.740 -0.000 0.000 0.212 179 N C -0.322 175.326 175.510 0.229 0.000 1.127 179 N CA 0.285 53.430 53.050 0.158 0.000 0.834 179 N CB 0.287 38.887 38.487 0.188 0.000 1.014 179 N HN 0.426 nan 8.380 nan 0.000 0.491 180 M N 0.259 119.983 119.600 0.206 0.000 2.572 180 M HA 0.465 4.944 4.480 -0.000 0.000 0.299 180 M C -1.249 175.198 176.300 0.245 0.000 1.205 180 M CA -1.019 54.386 55.300 0.175 0.000 0.876 180 M CB 2.563 35.248 32.600 0.143 0.000 1.728 180 M HN -0.044 nan 8.290 nan 0.000 0.458 181 F N -0.946 119.057 119.950 0.088 0.000 2.626 181 F HA 0.843 5.370 4.527 -0.000 0.000 0.311 181 F C -1.423 174.432 175.800 0.090 0.000 1.088 181 F CA -1.184 56.862 58.000 0.076 0.000 0.949 181 F CB 0.844 39.889 39.000 0.075 0.000 1.322 181 F HN 0.478 nan 8.300 nan 0.000 0.461 182 c N 2.146 120.881 118.600 0.224 0.000 2.370 182 c HA 0.917 5.487 4.570 -0.000 0.000 0.354 182 c C 0.105 174.388 174.090 0.322 0.000 1.218 182 c CA -0.145 56.275 56.329 0.152 0.000 2.154 182 c CB 0.580 43.151 42.510 0.102 0.000 2.391 182 c HN 1.035 nan 8.230 nan 0.000 0.540 183 A N 2.274 125.279 122.820 0.308 0.000 2.499 183 A HA 0.645 4.965 4.320 -0.000 0.000 0.280 183 A C -1.504 176.146 177.584 0.110 0.000 1.135 183 A CA -0.337 51.804 52.037 0.174 0.000 0.744 183 A CB 0.299 19.343 19.000 0.075 0.000 1.213 183 A HN 0.800 nan 8.150 nan 0.000 0.434 184 Y N 3.068 123.402 120.300 0.056 0.000 2.385 184 Y HA 0.320 4.871 4.550 0.001 0.000 0.341 184 Y C 1.247 177.163 175.900 0.026 0.000 0.965 184 Y CA -0.516 57.606 58.100 0.037 0.000 1.180 184 Y CB 1.297 39.776 38.460 0.032 0.000 1.139 184 Y HN 0.658 nan 8.280 nan 0.000 0.502 185 L N 2.203 123.493 121.223 0.111 0.000 2.191 185 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 185 L C 2.251 179.162 176.870 0.068 0.000 1.103 185 L CA 1.135 56.012 54.840 0.063 0.000 0.769 185 L CB -0.139 41.937 42.059 0.028 0.000 0.908 185 L HN 0.720 nan 8.230 nan 0.000 0.438 186 E N 1.190 121.450 120.200 0.100 0.000 2.418 186 E HA -0.018 4.331 4.350 -0.000 0.000 0.197 186 E C 0.863 177.495 176.600 0.053 0.000 1.026 186 E CA 0.806 57.245 56.400 0.065 0.000 0.862 186 E CB -0.102 29.636 29.700 0.062 0.000 0.799 186 E HN 0.311 nan 8.360 nan 0.000 0.518 187 G N 1.769 110.617 108.800 0.081 0.000 3.439 187 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.684 187 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.684 187 G C -0.767 174.150 174.900 0.029 0.000 1.005 187 G CA -0.150 44.985 45.100 0.058 0.000 0.837 187 G HN 0.228 nan 8.290 nan 0.000 0.470 188 K N 0.453 120.849 120.400 -0.007 0.000 6.958 188 K HA 0.004 4.323 4.320 -0.000 0.000 0.778 188 K C -0.547 176.148 176.600 0.158 0.000 2.415 188 K CA 1.373 57.670 56.287 0.016 0.000 1.749 188 K CB -0.219 32.169 32.500 -0.188 0.000 2.102 188 K HN 1.077 nan 8.250 nan 0.000 0.285 189 D N 0.118 120.593 120.400 0.124 0.000 2.710 189 D HA 0.267 4.906 4.640 -0.000 0.000 0.276 189 D C -0.958 175.411 176.300 0.115 0.000 1.267 189 D CA 0.143 54.230 54.000 0.145 0.000 0.772 189 D CB 1.390 42.256 40.800 0.109 0.000 1.299 189 D HN 0.323 nan 8.370 nan 0.000 0.421 190 S N -0.256 115.532 115.700 0.147 0.000 2.645 190 S HA 0.731 5.201 4.470 -0.000 0.000 0.266 190 S C 0.099 174.746 174.600 0.079 0.000 1.258 190 S CA -0.429 57.845 58.200 0.123 0.000 0.990 190 S CB 1.363 64.686 63.200 0.205 0.000 0.967 190 S HN 0.665 nan 8.310 nan 0.000 0.556 191 c N -0.070 118.576 118.600 0.078 0.000 3.336 191 c HA 0.533 5.103 4.570 -0.000 0.000 0.339 191 c C -1.131 173.031 174.090 0.120 0.000 1.468 191 c CA -0.520 55.850 56.329 0.069 0.000 1.287 191 c CB 1.141 43.665 42.510 0.023 0.000 1.682 191 c HN 1.035 nan 8.230 nan 0.000 0.451 192 Q N 0.747 120.628 119.800 0.135 0.000 2.304 192 Q HA 0.381 4.721 4.340 -0.000 0.000 0.315 192 Q C 1.072 177.264 176.000 0.320 0.000 1.075 192 Q CA 2.328 58.263 55.803 0.220 0.000 0.988 192 Q CB 0.067 28.942 28.738 0.229 0.000 1.146 192 Q HN 1.495 nan 8.270 nan 0.000 0.383 193 G N 2.569 111.577 108.800 0.347 0.000 2.234 193 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.235 193 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.235 193 G C 0.539 175.688 174.900 0.416 0.000 0.997 193 G CA 0.199 45.562 45.100 0.438 0.000 0.623 193 G HN 0.647 nan 8.290 nan 0.000 0.514 194 D N 1.068 121.640 120.400 0.286 0.000 2.333 194 D HA 0.192 4.832 4.640 -0.000 0.000 0.208 194 D C 1.374 177.794 176.300 0.200 0.000 0.984 194 D CA 0.724 54.859 54.000 0.225 0.000 0.873 194 D CB 0.054 40.949 40.800 0.158 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.319 115.509 115.700 0.212 0.000 2.599 195 S HA 0.219 4.689 4.470 -0.000 0.000 0.303 195 S C 1.589 176.231 174.600 0.069 0.000 1.267 195 S CA 0.952 59.274 58.200 0.202 0.000 1.055 195 S CB 0.658 64.054 63.200 0.327 0.000 0.790 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 2.239 111.063 108.800 0.040 0.000 2.225 196 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.254 196 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.254 196 G C 0.440 175.380 174.900 0.067 0.000 0.988 196 G CA 0.078 45.173 45.100 -0.008 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.527 197 G N 0.633 109.500 108.800 0.111 0.000 2.588 197 G HA2 0.636 4.596 3.960 -0.000 0.000 0.281 197 G HA3 0.636 4.596 3.960 -0.000 0.000 0.281 197 G C -2.067 172.918 174.900 0.142 0.000 1.236 197 G CA -0.377 44.800 45.100 0.129 0.000 0.969 197 G HN 0.327 nan 8.290 nan 0.000 0.504 198 P HA 0.319 nan 4.420 nan 0.000 0.282 198 P C -0.789 176.573 177.300 0.103 0.000 1.249 198 P CA -0.379 62.816 63.100 0.157 0.000 0.806 198 P CB 1.803 33.675 31.700 0.288 0.000 0.984 199 V N 3.534 123.488 119.914 0.067 0.000 2.349 199 V HA 0.229 4.349 4.120 -0.000 0.000 0.284 199 V C 0.215 176.325 176.094 0.026 0.000 1.014 199 V CA -0.660 61.640 62.300 0.000 0.000 0.826 199 V CB 1.760 33.530 31.823 -0.089 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.431 200 V N 4.197 124.121 119.914 0.017 0.000 2.417 200 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 200 V C -0.248 175.836 176.094 -0.016 0.000 1.024 200 V CA -0.280 62.007 62.300 -0.021 0.000 0.861 200 V CB 1.715 33.517 31.823 -0.034 0.000 0.985 200 V HN 0.993 nan 8.190 nan 0.000 0.436 201 c N 2.669 121.245 118.600 -0.040 0.000 2.431 201 c HA 0.513 5.083 4.570 -0.000 0.000 0.321 201 c C 0.853 174.915 174.090 -0.046 0.000 1.202 201 c CA -0.859 55.443 56.329 -0.045 0.000 1.398 201 c CB 0.695 43.158 42.510 -0.079 0.000 2.047 201 c HN 1.012 nan 8.230 nan 0.000 0.465 202 S N 1.280 116.961 115.700 -0.031 0.000 3.559 202 S HA -0.123 4.347 4.470 -0.000 0.000 0.369 202 S C 1.221 175.802 174.600 -0.031 0.000 0.987 202 S CA 1.510 59.693 58.200 -0.027 0.000 1.187 202 S CB -1.548 61.631 63.200 -0.034 0.000 0.914 202 S HN 2.468 nan 8.310 nan 0.000 0.480 203 G N -0.748 108.034 108.800 -0.031 0.000 2.153 203 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.252 203 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.252 203 G C 0.021 174.872 174.900 -0.082 0.000 0.994 203 G CA 0.953 46.027 45.100 -0.044 0.000 0.698 203 G HN 0.600 nan 8.290 nan 0.000 0.521 210 Q N 2.171 121.998 119.800 0.044 0.000 2.392 210 Q HA 0.503 4.843 4.340 -0.000 0.000 0.219 210 Q C 0.597 176.768 176.000 0.286 0.000 0.895 210 Q CA 0.831 56.682 55.803 0.081 0.000 0.929 210 Q CB 1.799 30.508 28.738 -0.048 0.000 1.077 210 Q HN 0.756 nan 8.270 nan 0.000 0.532 211 G N 0.153 109.136 108.800 0.304 0.000 2.672 211 G HA2 0.680 4.640 3.960 -0.000 0.000 0.292 211 G HA3 0.680 4.640 3.960 -0.000 0.000 0.292 211 G C -1.327 173.699 174.900 0.212 0.000 1.375 211 G CA -0.558 44.767 45.100 0.376 0.000 0.890 211 G HN 0.012 nan 8.290 nan 0.000 0.476 212 I N 0.544 121.238 120.570 0.207 0.000 2.498 212 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 212 I C -0.033 176.243 176.117 0.265 0.000 1.032 212 I CA -1.098 60.314 61.300 0.186 0.000 1.073 212 I CB 2.437 40.508 38.000 0.119 0.000 1.251 212 I HN 0.137 nan 8.210 nan 0.000 0.426 213 V N 5.018 125.106 119.914 0.290 0.000 2.458 213 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 213 V C 0.830 177.014 176.094 0.148 0.000 1.009 213 V CA 0.797 63.257 62.300 0.266 0.000 1.091 213 V CB 0.661 32.634 31.823 0.251 0.000 0.960 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.158 120.842 115.700 -0.027 0.000 3.249 214 S HA 0.343 4.813 4.470 -0.000 0.000 0.237 214 S C 0.037 174.723 174.600 0.142 0.000 1.007 214 S CA 0.089 58.386 58.200 0.163 0.000 0.811 214 S CB 0.541 63.834 63.200 0.155 0.000 0.832 214 S HN 0.883 nan 8.310 nan 0.000 0.573 215 W N -0.363 120.754 121.300 -0.305 0.000 2.826 215 W HA 0.612 5.270 4.660 -0.003 0.000 0.410 215 W C -0.169 176.151 176.519 -0.330 0.000 1.128 215 W CA -0.340 56.828 57.345 -0.295 0.000 1.176 215 W CB 0.162 29.453 29.460 -0.283 0.000 1.475 215 W HN 0.580 nan 8.180 nan 0.000 0.588 216 G N 0.338 109.092 108.800 -0.077 0.000 2.441 216 G HA2 0.419 4.379 3.960 -0.000 0.000 0.225 216 G HA3 0.419 4.379 3.960 -0.000 0.000 0.225 216 G C -1.728 173.285 174.900 0.187 0.000 1.200 216 G CA 0.241 45.185 45.100 -0.260 0.000 0.947 216 G HN 0.861 nan 8.290 nan 0.000 0.484 220 c N 0.625 119.251 118.600 0.044 0.000 3.206 220 c HA 0.800 5.369 4.570 -0.000 0.000 0.206 220 c C -0.141 173.972 174.090 0.037 0.000 1.836 220 c CA -0.441 55.911 56.329 0.039 0.000 1.382 220 c CB -1.285 41.243 42.510 0.029 0.000 2.405 220 c HN 0.666 nan 8.230 nan 0.000 0.516 221 Q N -0.070 119.751 119.800 0.036 0.000 2.944 221 Q HA 0.087 4.427 4.340 -0.000 0.000 0.247 221 Q C -1.191 174.820 176.000 0.019 0.000 0.985 221 Q CA -0.628 55.189 55.803 0.024 0.000 0.872 221 Q CB 0.795 29.546 28.738 0.021 0.000 2.052 221 Q HN 0.466 nan 8.270 nan 0.000 0.515 222 K N 1.241 121.646 120.400 0.010 0.000 2.489 222 K HA -0.011 4.309 4.320 -0.000 0.000 0.278 222 K C -0.134 176.454 176.600 -0.021 0.000 1.000 222 K CA 1.298 57.588 56.287 0.004 0.000 1.012 222 K CB -0.004 32.496 32.500 0.001 0.000 0.903 222 K HN 0.715 nan 8.250 nan 0.000 0.485 223 N N 1.719 120.404 118.700 -0.025 0.000 2.753 223 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 223 N C -1.154 174.264 175.510 -0.153 0.000 1.097 223 N CA 0.657 53.663 53.050 -0.073 0.000 0.786 223 N CB -0.256 38.183 38.487 -0.079 0.000 1.137 223 N HN 0.457 nan 8.380 nan 0.000 0.566 224 K N 0.042 120.383 120.400 -0.099 0.000 2.842 224 K HA 0.284 4.604 4.320 -0.000 0.000 0.176 224 K C -2.483 174.148 176.600 0.051 0.000 1.080 224 K CA -1.240 54.980 56.287 -0.113 0.000 0.954 224 K CB 1.242 33.716 32.500 -0.043 0.000 1.203 224 K HN 0.167 nan 8.250 nan 0.000 0.611 225 P HA 0.081 nan 4.420 nan 0.000 0.274 225 P C 0.440 177.765 177.300 0.041 0.000 1.256 225 P CA -0.219 62.935 63.100 0.089 0.000 0.795 225 P CB 0.831 32.580 31.700 0.081 0.000 1.038 226 G N -0.277 108.516 108.800 -0.012 0.000 2.491 226 G HA2 0.383 4.343 3.960 -0.000 0.000 0.242 226 G HA3 0.383 4.343 3.960 -0.000 0.000 0.242 226 G C -0.511 174.004 174.900 -0.642 0.000 1.266 226 G CA -0.325 44.577 45.100 -0.330 0.000 0.844 226 G HN 0.341 nan 8.290 nan 0.000 0.571 227 V N 1.848 121.062 119.914 -1.167 0.000 2.513 227 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 227 V C -1.010 174.290 176.094 -1.325 0.000 1.035 227 V CA -0.684 60.876 62.300 -1.233 0.000 0.889 227 V CB 1.166 31.884 31.823 -1.842 0.000 0.988 227 V HN 0.633 nan 8.190 nan 0.000 0.440 228 Y N 0.618 120.524 120.300 -0.657 0.000 2.462 228 Y HA 0.475 5.024 4.550 -0.002 0.000 0.346 228 Y C 0.746 176.389 175.900 -0.427 0.000 0.976 228 Y CA -0.850 56.878 58.100 -0.619 0.000 1.044 228 Y CB 1.955 39.757 38.460 -1.098 0.000 1.230 228 Y HN 0.566 nan 8.280 nan 0.000 0.455 229 T N 3.031 117.585 114.554 0.001 0.000 2.888 229 T HA 0.030 4.380 4.350 -0.000 0.000 0.301 229 T C 0.126 174.994 174.700 0.280 0.000 1.001 229 T CA -0.359 61.819 62.100 0.129 0.000 1.147 229 T CB 0.160 69.079 68.868 0.084 0.000 0.931 229 T HN 0.390 nan 8.240 nan 0.000 0.541 230 K N 3.972 124.619 120.400 0.411 0.000 2.171 230 K HA 0.199 4.518 4.320 -0.000 0.000 0.274 230 K C 1.006 177.865 176.600 0.432 0.000 1.110 230 K CA -0.324 56.266 56.287 0.505 0.000 0.952 230 K CB -0.063 32.677 32.500 0.400 0.000 1.309 230 K HN 0.393 nan 8.250 nan 0.000 0.414 231 V N 3.312 123.463 119.914 0.395 0.000 2.469 231 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 231 V C 2.375 178.634 176.094 0.276 0.000 1.064 231 V CA 1.899 64.422 62.300 0.372 0.000 1.066 231 V CB -0.950 31.021 31.823 0.246 0.000 0.667 231 V HN 0.998 nan 8.190 nan 0.000 0.461 232 c N 0.588 119.279 118.600 0.153 0.000 2.410 232 c HA -0.129 4.441 4.570 -0.000 0.000 0.281 232 c C 2.273 176.368 174.090 0.008 0.000 1.318 232 c CA 0.846 57.215 56.329 0.066 0.000 1.776 232 c CB -1.673 40.847 42.510 0.016 0.000 1.942 232 c HN 0.580 nan 8.230 nan 0.000 0.508 233 N N 0.043 118.693 118.700 -0.082 0.000 2.515 233 N HA 0.032 4.772 4.740 -0.000 0.000 0.185 233 N C 0.720 175.922 175.510 -0.512 0.000 1.109 233 N CA 0.984 53.831 53.050 -0.339 0.000 0.903 233 N CB -0.389 37.770 38.487 -0.548 0.000 0.969 233 N HN 0.770 nan 8.380 nan 0.000 0.450 234 Y N -1.235 119.143 120.300 0.130 0.000 2.481 234 Y HA 0.259 4.811 4.550 0.003 0.000 0.247 234 Y C 1.792 177.850 175.900 0.263 0.000 1.151 234 Y CA -0.271 57.972 58.100 0.238 0.000 1.238 234 Y CB 0.219 38.840 38.460 0.270 0.000 1.179 234 Y HN -0.194 nan 8.280 nan 0.000 0.524 235 V N -0.932 119.118 119.914 0.226 0.000 2.407 235 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 235 V C 2.099 178.261 176.094 0.113 0.000 1.055 235 V CA 2.335 64.723 62.300 0.147 0.000 1.049 235 V CB -0.572 31.298 31.823 0.078 0.000 0.662 235 V HN 0.346 nan 8.190 nan 0.000 0.455 236 S N -1.335 114.439 115.700 0.123 0.000 2.368 236 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 236 S C 1.509 176.191 174.600 0.137 0.000 1.029 236 S CA 1.731 59.989 58.200 0.097 0.000 0.988 236 S CB -0.432 62.819 63.200 0.086 0.000 0.838 236 S HN 0.816 nan 8.310 nan 0.000 0.462 237 W N 2.326 123.663 121.300 0.062 0.000 2.358 237 W HA -0.026 4.634 4.660 -0.001 0.000 0.303 237 W C 1.611 178.131 176.519 0.002 0.000 1.208 237 W CA 0.896 58.277 57.345 0.061 0.000 1.274 237 W CB -0.483 29.089 29.460 0.186 0.000 1.138 237 W HN 0.185 nan 8.180 nan 0.000 0.515 238 I N 0.959 121.477 120.570 -0.085 0.000 2.179 238 I HA -0.350 3.820 4.170 -0.000 0.000 0.242 238 I C 2.447 178.303 176.117 -0.435 0.000 1.088 238 I CA 1.808 62.849 61.300 -0.431 0.000 1.357 238 I CB -0.644 37.280 38.000 -0.127 0.000 1.051 238 I HN -0.072 nan 8.210 nan 0.000 0.409 239 K N 0.392 120.656 120.400 -0.226 0.000 2.063 239 K HA -0.229 4.090 4.320 -0.000 0.000 0.208 239 K C 2.175 178.634 176.600 -0.236 0.000 1.048 239 K CA 1.503 57.666 56.287 -0.206 0.000 0.928 239 K CB -0.192 32.247 32.500 -0.102 0.000 0.713 239 K HN 0.407 nan 8.250 nan 0.000 0.442 240 Q N -0.215 119.459 119.800 -0.210 0.000 2.119 240 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 240 Q C 2.026 177.860 176.000 -0.277 0.000 0.972 240 Q CA 1.568 57.261 55.803 -0.182 0.000 0.847 240 Q CB 0.009 28.689 28.738 -0.096 0.000 0.903 240 Q HN 0.282 nan 8.270 nan 0.000 0.433 241 T N 1.054 115.319 114.554 -0.481 0.000 2.777 241 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 241 T C 1.801 176.157 174.700 -0.573 0.000 1.040 241 T CA 0.843 62.603 62.100 -0.566 0.000 1.141 241 T CB -0.092 68.202 68.868 -0.956 0.000 0.868 241 T HN 0.189 nan 8.240 nan 0.000 0.444 242 I N 1.251 121.374 120.570 -0.745 0.000 2.614 242 I HA -0.065 4.105 4.170 -0.000 0.000 0.258 242 I C 2.579 178.529 176.117 -0.278 0.000 1.189 242 I CA 0.559 61.391 61.300 -0.779 0.000 1.462 242 I CB -0.245 37.231 38.000 -0.873 0.000 1.092 242 I HN 0.171 nan 8.210 nan 0.000 0.442 243 A N -0.817 121.871 122.820 -0.220 0.000 2.206 243 A HA 0.002 4.321 4.320 -0.000 0.000 0.211 243 A C 2.035 179.589 177.584 -0.051 0.000 1.158 243 A CA 1.089 53.067 52.037 -0.099 0.000 0.761 243 A CB -0.136 18.809 19.000 -0.092 0.000 0.801 243 A HN 0.327 nan 8.150 nan 0.000 0.473 244 S N -0.434 115.230 115.700 -0.061 0.000 2.780 244 S HA 0.242 4.711 4.470 -0.000 0.000 0.248 244 S C 0.139 174.762 174.600 0.038 0.000 1.036 244 S CA -0.600 57.592 58.200 -0.014 0.000 1.061 244 S CB 0.093 63.272 63.200 -0.035 0.000 1.037 244 S HN 0.588 nan 8.310 nan 0.000 0.584 245 N N 0.000 118.762 118.700 0.103 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.187 53.050 0.229 0.000 0.885 245 N CB 0.000 38.683 38.487 0.327 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667