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 1p27_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESDFYLRYYV GHKGKFGHEF LEFEFRPDGK LRYANNSNYK NDVMIRKEAY DATA SEQUENCE VHKSVMEELK RIIDDSEITK EDDALWPPPD RVGRQELEIV IGDEHISFTT DATA SEQUENCE SKIGSLIDVN QSKDPEGLRV FYYLVQDLKC LVFSLIGLHF KIKP 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.641 176.600 0.068 0.000 1.382 2 E CA 0.000 56.435 56.400 0.058 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 S N 2.357 118.100 115.700 0.071 0.000 2.614 3 S HA 0.127 4.592 4.470 -0.009 0.000 0.230 3 S C -0.423 174.255 174.600 0.129 0.000 0.952 3 S CA -0.353 57.895 58.200 0.079 0.000 0.949 3 S CB -0.049 63.187 63.200 0.060 0.000 0.786 3 S HN 0.407 nan 8.310 nan 0.000 0.478 4 D N 1.608 122.094 120.400 0.142 0.000 2.425 4 D HA 0.244 4.878 4.640 -0.009 0.000 0.247 4 D C -0.814 175.658 176.300 0.288 0.000 1.147 4 D CA 0.511 54.619 54.000 0.180 0.000 0.879 4 D CB 0.434 41.314 40.800 0.134 0.000 1.179 4 D HN 0.158 nan 8.370 nan 0.000 0.456 5 F N 3.835 123.851 119.950 0.111 0.000 2.573 5 F HA 0.373 4.894 4.527 -0.010 0.000 0.316 5 F C -1.918 174.009 175.800 0.211 0.000 1.148 5 F CA -0.944 57.129 58.000 0.122 0.000 0.940 5 F CB 1.122 40.173 39.000 0.084 0.000 1.214 5 F HN 0.191 nan 8.300 nan 0.000 0.448 6 Y N 7.496 127.462 120.300 -0.557 0.000 2.479 6 Y HA 0.701 5.246 4.550 -0.009 0.000 0.338 6 Y C -2.515 173.141 175.900 -0.406 0.000 1.055 6 Y CA -1.145 56.743 58.100 -0.352 0.000 1.023 6 Y CB 1.536 39.909 38.460 -0.146 0.000 1.287 6 Y HN 0.653 nan 8.280 nan 0.000 0.447 7 L N 7.271 128.006 121.223 -0.813 0.000 2.464 7 L HA 0.668 5.002 4.340 -0.009 0.000 0.266 7 L C -1.838 174.724 176.870 -0.515 0.000 0.965 7 L CA -0.536 54.007 54.840 -0.495 0.000 0.833 7 L CB 1.968 43.887 42.059 -0.234 0.000 1.296 7 L HN 0.955 nan 8.230 nan 0.000 0.405 8 R N 3.914 124.222 120.500 -0.319 0.000 2.621 8 R HA 0.510 4.845 4.340 -0.009 0.000 0.284 8 R C -2.260 174.002 176.300 -0.062 0.000 0.998 8 R CA -0.543 55.447 56.100 -0.183 0.000 0.895 8 R CB 2.157 32.396 30.300 -0.101 0.000 1.195 8 R HN 0.658 nan 8.270 nan 0.000 0.450 9 Y N 3.916 123.944 120.300 -0.454 0.000 2.425 9 Y HA 0.442 4.986 4.550 -0.010 0.000 0.344 9 Y C -1.935 173.773 175.900 -0.319 0.000 0.969 9 Y CA -0.896 56.917 58.100 -0.478 0.000 1.052 9 Y CB 1.560 39.439 38.460 -0.967 0.000 1.215 9 Y HN 0.636 nan 8.280 nan 0.000 0.451 10 Y N 5.854 125.624 120.300 -0.884 0.000 2.442 10 Y HA 0.716 5.261 4.550 -0.009 0.000 0.344 10 Y C -2.158 173.270 175.900 -0.787 0.000 0.976 10 Y CA -1.025 56.699 58.100 -0.626 0.000 1.040 10 Y CB 1.730 40.020 38.460 -0.282 0.000 1.228 10 Y HN 0.628 nan 8.280 nan 0.000 0.451 11 V N 5.399 124.663 119.914 -1.084 0.000 2.760 11 V HA 0.958 5.073 4.120 -0.009 0.000 0.309 11 V C -0.900 174.719 176.094 -0.791 0.000 1.077 11 V CA 0.103 61.949 62.300 -0.757 0.000 0.910 11 V CB 1.682 33.344 31.823 -0.268 0.000 1.008 11 V HN 1.126 nan 8.190 nan 0.000 0.424 12 G N 3.398 111.912 108.800 -0.476 0.000 2.667 12 G HA2 0.686 4.640 3.960 -0.009 0.000 0.298 12 G HA3 0.686 4.640 3.960 -0.009 0.000 0.298 12 G C -2.092 172.855 174.900 0.078 0.000 1.377 12 G CA -0.593 44.407 45.100 -0.167 0.000 0.964 12 G HN 1.164 nan 8.290 nan 0.000 0.493 13 H N 0.292 119.286 119.070 -0.127 0.000 2.930 13 H HA 0.589 5.139 4.556 -0.009 0.000 0.371 13 H C -0.655 174.670 175.328 -0.004 0.000 1.169 13 H CA -0.906 55.135 56.048 -0.011 0.000 1.157 13 H CB 2.099 31.844 29.762 -0.029 0.000 1.789 13 H HN 0.389 nan 8.280 nan 0.000 0.547 14 K N 3.384 123.739 120.400 -0.075 0.000 2.360 14 K HA 0.410 4.724 4.320 -0.009 0.000 0.235 14 K C -0.046 176.591 176.600 0.062 0.000 1.077 14 K CA -0.511 55.833 56.287 0.094 0.000 1.035 14 K CB 0.504 33.081 32.500 0.128 0.000 1.623 14 K HN 0.616 nan 8.250 nan 0.000 0.462 15 G N 1.795 110.752 108.800 0.261 0.000 2.531 15 G HA2 0.165 4.119 3.960 -0.009 0.000 0.281 15 G HA3 0.165 4.119 3.960 -0.009 0.000 0.281 15 G C 0.087 174.977 174.900 -0.017 0.000 1.382 15 G CA -0.855 44.406 45.100 0.268 0.000 1.045 15 G HN 0.387 nan 8.290 nan 0.000 0.533 16 K N -1.016 119.248 120.400 -0.226 0.000 2.520 16 K HA -0.016 4.299 4.320 -0.009 0.000 0.197 16 K C 0.171 176.358 176.600 -0.688 0.000 1.044 16 K CA 1.139 57.107 56.287 -0.532 0.000 0.938 16 K CB -0.205 31.800 32.500 -0.825 0.000 0.767 16 K HN 0.348 nan 8.250 nan 0.000 0.481 17 F N 0.225 120.169 119.950 -0.011 0.000 2.623 17 F HA 0.299 4.822 4.527 -0.007 0.000 0.361 17 F C 0.962 176.775 175.800 0.022 0.000 1.469 17 F CA -0.733 57.250 58.000 -0.029 0.000 1.126 17 F CB 0.675 39.640 39.000 -0.059 0.000 1.221 17 F HN 0.090 nan 8.300 nan 0.000 0.536 18 G N 0.624 109.522 108.800 0.163 0.000 2.692 18 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.248 18 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.248 18 G C -0.652 174.360 174.900 0.186 0.000 1.340 18 G CA -0.686 44.509 45.100 0.158 0.000 0.896 18 G HN 0.581 nan 8.290 nan 0.000 0.570 19 H N 1.995 121.139 119.070 0.123 0.000 2.878 19 H HA 0.382 4.932 4.556 -0.009 0.000 0.290 19 H C 0.240 175.680 175.328 0.187 0.000 1.065 19 H CA 0.557 56.693 56.048 0.147 0.000 1.477 19 H CB 0.187 30.031 29.762 0.137 0.000 1.484 19 H HN 0.501 nan 8.280 nan 0.000 0.504 20 E N 4.812 124.814 120.200 -0.330 0.000 2.207 20 E HA 0.320 4.664 4.350 -0.009 0.000 0.270 20 E C -1.020 175.420 176.600 -0.266 0.000 0.927 20 E CA -0.893 55.395 56.400 -0.187 0.000 0.799 20 E CB 2.107 31.769 29.700 -0.064 0.000 1.172 20 E HN 0.463 nan 8.360 nan 0.000 0.404 21 F N 0.616 120.429 119.950 -0.229 0.000 2.668 21 F HA 0.643 5.165 4.527 -0.007 0.000 0.309 21 F C -2.255 173.434 175.800 -0.184 0.000 1.117 21 F CA -1.378 56.468 58.000 -0.256 0.000 0.951 21 F CB 0.940 39.861 39.000 -0.132 0.000 1.323 21 F HN 0.325 nan 8.300 nan 0.000 0.451 22 L N 1.993 123.146 121.223 -0.117 0.000 2.386 22 L HA 0.767 5.101 4.340 -0.009 0.000 0.271 22 L C -1.416 175.486 176.870 0.052 0.000 0.993 22 L CA -0.197 54.575 54.840 -0.112 0.000 0.819 22 L CB 2.104 44.190 42.059 0.046 0.000 1.294 22 L HN 0.939 nan 8.230 nan 0.000 0.414 23 E N 3.534 123.788 120.200 0.089 0.000 2.321 23 E HA 0.592 4.937 4.350 -0.009 0.000 0.278 23 E C -2.000 174.674 176.600 0.123 0.000 0.902 23 E CA -0.665 55.806 56.400 0.119 0.000 0.758 23 E CB 1.756 31.656 29.700 0.334 0.000 1.213 23 E HN 0.546 nan 8.360 nan 0.000 0.426 24 F N 1.134 121.163 119.950 0.131 0.000 2.613 24 F HA 0.693 5.214 4.527 -0.009 0.000 0.314 24 F C -1.155 174.669 175.800 0.039 0.000 1.075 24 F CA -0.942 57.111 58.000 0.088 0.000 0.945 24 F CB 1.505 40.592 39.000 0.146 0.000 1.310 24 F HN 0.353 nan 8.300 nan 0.000 0.467 25 E N 1.999 122.314 120.200 0.192 0.000 2.304 25 E HA 0.470 4.814 4.350 -0.009 0.000 0.277 25 E C -2.392 174.150 176.600 -0.098 0.000 0.898 25 E CA -0.690 55.724 56.400 0.022 0.000 0.764 25 E CB 1.795 31.505 29.700 0.017 0.000 1.216 25 E HN 0.589 nan 8.360 nan 0.000 0.419 26 F N 3.070 122.975 119.950 -0.075 0.000 2.385 26 F HA 0.473 4.995 4.527 -0.009 0.000 0.360 26 F C 0.759 176.523 175.800 -0.060 0.000 1.122 26 F CA -0.635 57.341 58.000 -0.039 0.000 1.090 26 F CB 1.294 40.278 39.000 -0.026 0.000 1.150 26 F HN 0.247 nan 8.300 nan 0.000 0.472 27 R N 4.108 124.747 120.500 0.232 0.000 2.549 27 R HA 0.287 4.621 4.340 -0.009 0.000 0.267 27 R C -1.580 174.896 176.300 0.293 0.000 1.045 27 R CA -1.631 54.650 56.100 0.302 0.000 1.115 27 R CB 0.433 30.881 30.300 0.247 0.000 1.121 27 R HN 0.268 nan 8.270 nan 0.000 0.543 28 P HA -0.178 nan 4.420 nan 0.000 0.218 28 P C 0.335 177.778 177.300 0.239 0.000 1.148 28 P CA 1.348 64.611 63.100 0.271 0.000 0.822 28 P CB 0.014 31.846 31.700 0.220 0.000 0.784 29 D N -1.245 119.292 120.400 0.228 0.000 2.363 29 D HA 0.038 4.673 4.640 -0.009 0.000 0.226 29 D C 1.410 177.886 176.300 0.294 0.000 1.020 29 D CA 0.730 54.866 54.000 0.227 0.000 0.892 29 D CB -0.979 39.962 40.800 0.233 0.000 0.900 29 D HN 0.282 nan 8.370 nan 0.000 0.531 30 G N 0.311 109.293 108.800 0.305 0.000 2.175 30 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.244 30 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.244 30 G C 0.161 175.236 174.900 0.291 0.000 0.982 30 G CA 0.079 45.373 45.100 0.324 0.000 0.641 30 G HN 0.583 nan 8.290 nan 0.000 0.527 31 K N 0.433 120.938 120.400 0.175 0.000 2.339 31 K HA 0.521 4.835 4.320 -0.009 0.000 0.286 31 K C -0.222 176.315 176.600 -0.105 0.000 1.050 31 K CA -0.701 55.466 56.287 -0.199 0.000 0.956 31 K CB 0.406 32.714 32.500 -0.321 0.000 0.990 31 K HN 0.241 nan 8.250 nan 0.000 0.475 32 L N 5.298 126.409 121.223 -0.187 0.000 2.296 32 L HA 0.405 4.740 4.340 -0.009 0.000 0.286 32 L C -0.981 175.797 176.870 -0.152 0.000 1.023 32 L CA -0.055 54.604 54.840 -0.302 0.000 0.812 32 L CB 1.140 42.953 42.059 -0.410 0.000 1.223 32 L HN 0.603 nan 8.230 nan 0.000 0.421 33 R N 4.643 125.089 120.500 -0.090 0.000 2.562 33 R HA 0.508 4.843 4.340 -0.009 0.000 0.298 33 R C -1.806 174.581 176.300 0.145 0.000 0.961 33 R CA -0.762 55.355 56.100 0.029 0.000 0.881 33 R CB 2.207 32.529 30.300 0.036 0.000 1.159 33 R HN 0.680 nan 8.270 nan 0.000 0.450 34 Y N 0.779 121.093 120.300 0.022 0.000 2.433 34 Y HA 0.623 5.168 4.550 -0.009 0.000 0.337 34 Y C -1.732 174.198 175.900 0.048 0.000 1.026 34 Y CA -0.590 57.555 58.100 0.076 0.000 1.037 34 Y CB 2.018 40.506 38.460 0.046 0.000 1.245 34 Y HN 0.761 nan 8.280 nan 0.000 0.443 35 A N 5.253 127.862 122.820 -0.351 0.000 2.422 35 A HA 0.615 4.929 4.320 -0.009 0.000 0.302 35 A C -1.874 175.324 177.584 -0.644 0.000 1.041 35 A CA -0.776 51.064 52.037 -0.329 0.000 0.708 35 A CB 1.455 20.445 19.000 -0.016 0.000 1.257 35 A HN 0.678 nan 8.150 nan 0.000 0.414 36 N N 2.090 120.444 118.700 -0.576 0.000 2.480 36 N HA 0.188 4.923 4.740 -0.009 0.000 0.289 36 N C -1.858 173.361 175.510 -0.485 0.000 1.073 36 N CA -0.282 52.437 53.050 -0.552 0.000 0.885 36 N CB 1.657 39.959 38.487 -0.308 0.000 1.421 36 N HN 0.797 nan 8.380 nan 0.000 0.503 37 N N 2.416 120.709 118.700 -0.679 0.000 2.446 37 N HA 0.283 5.017 4.740 -0.009 0.000 0.265 37 N C -1.720 173.648 175.510 -0.237 0.000 0.975 37 N CA -0.059 52.729 53.050 -0.436 0.000 0.928 37 N CB 0.890 39.050 38.487 -0.544 0.000 1.160 37 N HN 0.390 nan 8.380 nan 0.000 0.495 38 S N 2.616 118.245 115.700 -0.118 0.000 2.614 38 S HA 0.164 4.629 4.470 -0.009 0.000 0.275 38 S C 0.223 174.823 174.600 -0.001 0.000 1.161 38 S CA -0.863 57.318 58.200 -0.033 0.000 0.969 38 S CB 0.491 63.676 63.200 -0.024 0.000 1.059 38 S HN 0.758 nan 8.310 nan 0.000 0.482 39 N N 3.873 122.598 118.700 0.042 0.000 2.370 39 N HA -0.035 4.699 4.740 -0.009 0.000 0.198 39 N C -0.389 175.094 175.510 -0.045 0.000 1.156 39 N CA -0.276 52.786 53.050 0.020 0.000 0.839 39 N CB 0.041 38.559 38.487 0.051 0.000 0.989 39 N HN 0.492 nan 8.380 nan 0.000 0.468 40 Y N 2.515 122.637 120.300 -0.298 0.000 2.309 40 Y HA 0.127 4.673 4.550 -0.006 0.000 0.327 40 Y C 0.205 175.945 175.900 -0.267 0.000 1.172 40 Y CA -0.600 57.193 58.100 -0.512 0.000 1.280 40 Y CB 0.613 38.655 38.460 -0.698 0.000 1.234 40 Y HN 0.138 nan 8.280 nan 0.000 0.512 41 K N 2.484 122.847 120.400 -0.062 0.000 3.549 41 K HA -0.329 3.985 4.320 -0.009 0.000 0.275 41 K C -0.233 176.328 176.600 -0.065 0.000 1.060 41 K CA 0.980 57.182 56.287 -0.141 0.000 0.812 41 K CB -1.781 30.593 32.500 -0.210 0.000 1.374 41 K HN 0.854 nan 8.250 nan 0.000 0.455 42 N N 1.638 120.320 118.700 -0.031 0.000 1.361 42 N HA -0.216 4.518 4.740 -0.009 0.000 0.405 42 N C -0.235 175.263 175.510 -0.020 0.000 1.165 42 N CA 0.561 53.599 53.050 -0.019 0.000 0.746 42 N CB 0.300 38.778 38.487 -0.014 0.000 0.945 42 N HN 0.369 nan 8.380 nan 0.000 0.560 43 D N 2.749 123.144 120.400 -0.008 0.000 5.044 43 D HA -0.120 4.515 4.640 -0.009 0.000 0.263 43 D C -0.774 175.516 176.300 -0.017 0.000 1.567 43 D CA 0.530 54.527 54.000 -0.005 0.000 1.204 43 D CB -0.006 40.805 40.800 0.018 0.000 1.347 43 D HN 0.109 nan 8.370 nan 0.000 0.758 44 V N 5.193 125.086 119.914 -0.035 0.000 2.385 44 V HA 0.090 4.205 4.120 -0.009 0.000 0.269 44 V C 0.502 176.561 176.094 -0.058 0.000 1.043 44 V CA -0.600 61.675 62.300 -0.042 0.000 0.906 44 V CB 1.198 32.992 31.823 -0.049 0.000 0.995 44 V HN 0.410 nan 8.190 nan 0.000 0.467 45 M N 9.129 128.699 119.600 -0.050 0.000 2.094 45 M HA 0.468 4.942 4.480 -0.009 0.000 0.348 45 M C -0.607 175.652 176.300 -0.069 0.000 1.267 45 M CA -0.202 55.053 55.300 -0.074 0.000 1.125 45 M CB 0.621 33.204 32.600 -0.028 0.000 1.527 45 M HN 0.587 nan 8.290 nan 0.000 0.447 46 I N 3.926 124.442 120.570 -0.089 0.000 2.365 46 I HA 0.602 4.766 4.170 -0.009 0.000 0.291 46 I C -1.072 175.013 176.117 -0.052 0.000 1.004 46 I CA 0.064 61.328 61.300 -0.060 0.000 1.311 46 I CB 0.927 38.910 38.000 -0.028 0.000 1.401 46 I HN 0.768 nan 8.210 nan 0.000 0.491 47 R N 6.126 126.598 120.500 -0.048 0.000 2.502 47 R HA 0.596 4.930 4.340 -0.009 0.000 0.298 47 R C -1.081 175.173 176.300 -0.077 0.000 1.018 47 R CA -0.975 55.110 56.100 -0.025 0.000 0.899 47 R CB 1.685 31.979 30.300 -0.009 0.000 1.181 47 R HN 0.525 nan 8.270 nan 0.000 0.444 48 K N 2.300 122.667 120.400 -0.054 0.000 2.435 48 K HA 0.476 4.790 4.320 -0.009 0.000 0.251 48 K C -0.753 175.835 176.600 -0.020 0.000 0.954 48 K CA -0.756 55.385 56.287 -0.242 0.000 0.820 48 K CB 2.840 34.915 32.500 -0.710 0.000 1.292 48 K HN 0.562 nan 8.250 nan 0.000 0.436 49 E N 0.431 120.670 120.200 0.064 0.000 2.308 49 E HA 0.706 5.050 4.350 -0.009 0.000 0.275 49 E C -1.343 175.391 176.600 0.223 0.000 0.890 49 E CA -0.942 55.512 56.400 0.090 0.000 0.754 49 E CB 2.471 32.182 29.700 0.017 0.000 1.207 49 E HN 0.674 nan 8.360 nan 0.000 0.426 50 A N 2.037 124.912 122.820 0.090 0.000 2.602 50 A HA 0.655 4.970 4.320 -0.009 0.000 0.290 50 A C -2.071 175.455 177.584 -0.096 0.000 1.114 50 A CA -0.649 51.449 52.037 0.101 0.000 0.683 50 A CB 0.953 20.090 19.000 0.227 0.000 1.281 50 A HN 0.540 nan 8.150 nan 0.000 0.416 51 Y N 0.236 120.579 120.300 0.073 0.000 2.331 51 Y HA 0.482 5.026 4.550 -0.010 0.000 0.338 51 Y C 0.672 176.589 175.900 0.027 0.000 0.992 51 Y CA -0.404 57.730 58.100 0.057 0.000 1.121 51 Y CB 1.941 40.433 38.460 0.053 0.000 1.184 51 Y HN 0.668 nan 8.280 nan 0.000 0.469 52 V N 0.488 120.525 119.914 0.205 0.000 2.716 52 V HA 0.373 4.488 4.120 -0.009 0.000 0.304 52 V C 0.273 176.476 176.094 0.181 0.000 1.053 52 V CA -0.915 61.483 62.300 0.163 0.000 0.984 52 V CB 1.225 33.171 31.823 0.204 0.000 1.021 52 V HN 0.765 nan 8.190 nan 0.000 0.467 53 H N 2.362 121.472 119.070 0.067 0.000 2.852 53 H HA 0.073 4.623 4.556 -0.010 0.000 0.362 53 H C 1.268 176.632 175.328 0.060 0.000 1.122 53 H CA 1.168 57.246 56.048 0.049 0.000 1.419 53 H CB 1.226 30.997 29.762 0.015 0.000 1.401 53 H HN 1.002 nan 8.280 nan 0.000 0.609 54 K N 2.353 122.772 120.400 0.031 0.000 2.211 54 K HA -0.158 4.156 4.320 -0.009 0.000 0.204 54 K C 1.954 178.680 176.600 0.209 0.000 1.047 54 K CA 1.449 57.801 56.287 0.109 0.000 0.935 54 K CB 0.025 32.525 32.500 -0.001 0.000 0.728 54 K HN 0.348 nan 8.250 nan 0.000 0.452 55 S N 0.042 115.996 115.700 0.423 0.000 2.383 55 S HA -0.097 4.368 4.470 -0.009 0.000 0.229 55 S C 1.763 176.397 174.600 0.057 0.000 1.030 55 S CA 1.319 59.597 58.200 0.129 0.000 1.002 55 S CB -0.131 63.030 63.200 -0.066 0.000 0.829 55 S HN 0.278 nan 8.310 nan 0.000 0.467 56 V N 2.112 122.085 119.914 0.097 0.000 2.358 56 V HA -0.145 3.969 4.120 -0.009 0.000 0.246 56 V C 2.452 178.558 176.094 0.019 0.000 1.047 56 V CA 1.403 63.737 62.300 0.058 0.000 1.035 56 V CB -0.522 31.370 31.823 0.116 0.000 0.658 56 V HN 0.479 nan 8.190 nan 0.000 0.452 57 M N -0.643 118.996 119.600 0.065 0.000 2.213 57 M HA -0.118 4.357 4.480 -0.009 0.000 0.263 57 M C 2.190 178.429 176.300 -0.102 0.000 1.062 57 M CA 1.461 56.786 55.300 0.042 0.000 1.105 57 M CB -1.107 31.565 32.600 0.120 0.000 1.385 57 M HN 0.393 nan 8.290 nan 0.000 0.417 58 E N 0.155 120.305 120.200 -0.084 0.000 2.072 58 E HA -0.206 4.138 4.350 -0.009 0.000 0.191 58 E C 1.919 178.449 176.600 -0.117 0.000 0.985 58 E CA 1.199 57.523 56.400 -0.128 0.000 0.801 58 E CB -0.072 29.588 29.700 -0.067 0.000 0.750 58 E HN 0.486 nan 8.360 nan 0.000 0.452 59 E N 1.050 121.202 120.200 -0.080 0.000 2.106 59 E HA -0.163 4.182 4.350 -0.009 0.000 0.192 59 E C 2.081 178.627 176.600 -0.090 0.000 0.984 59 E CA 0.548 56.903 56.400 -0.076 0.000 0.806 59 E CB -0.303 29.360 29.700 -0.062 0.000 0.750 59 E HN 0.103 nan 8.360 nan 0.000 0.458 60 L N 1.138 122.293 121.223 -0.114 0.000 2.042 60 L HA -0.160 4.174 4.340 -0.009 0.000 0.210 60 L C 2.267 179.127 176.870 -0.017 0.000 1.076 60 L CA 2.371 57.139 54.840 -0.121 0.000 0.749 60 L CB -0.632 41.277 42.059 -0.250 0.000 0.893 60 L HN 0.143 nan 8.230 nan 0.000 0.432 61 K N -0.630 119.724 120.400 -0.078 0.000 2.097 61 K HA -0.231 4.084 4.320 -0.009 0.000 0.206 61 K C 2.436 179.000 176.600 -0.059 0.000 1.049 61 K CA 1.550 57.765 56.287 -0.120 0.000 0.933 61 K CB -0.300 31.925 32.500 -0.458 0.000 0.717 61 K HN 0.310 nan 8.250 nan 0.000 0.442 62 R N 0.591 121.047 120.500 -0.073 0.000 2.081 62 R HA -0.079 4.255 4.340 -0.009 0.000 0.235 62 R C 2.180 178.463 176.300 -0.028 0.000 1.131 62 R CA 1.629 57.701 56.100 -0.047 0.000 0.960 62 R CB -0.271 29.997 30.300 -0.053 0.000 0.856 62 R HN 0.280 nan 8.270 nan 0.000 0.436 63 I N 0.608 121.158 120.570 -0.034 0.000 2.163 63 I HA -0.327 3.837 4.170 -0.009 0.000 0.243 63 I C 2.259 178.373 176.117 -0.005 0.000 1.085 63 I CA 1.408 62.690 61.300 -0.030 0.000 1.347 63 I CB -0.244 37.724 38.000 -0.053 0.000 1.044 63 I HN 0.210 nan 8.210 nan 0.000 0.408 64 I N 0.609 121.192 120.570 0.022 0.000 2.127 64 I HA -0.323 3.841 4.170 -0.009 0.000 0.241 64 I C 2.164 178.317 176.117 0.060 0.000 1.075 64 I CA 1.514 62.850 61.300 0.060 0.000 1.334 64 I CB -0.528 37.546 38.000 0.123 0.000 1.040 64 I HN 0.224 nan 8.210 nan 0.000 0.405 65 D N 0.920 121.348 120.400 0.048 0.000 2.104 65 D HA -0.193 4.441 4.640 -0.009 0.000 0.194 65 D C 1.802 178.122 176.300 0.033 0.000 0.994 65 D CA 1.396 55.422 54.000 0.042 0.000 0.830 65 D CB -0.521 40.291 40.800 0.020 0.000 0.959 65 D HN 0.298 nan 8.370 nan 0.000 0.452 66 D N 0.037 120.446 120.400 0.016 0.000 2.182 66 D HA -0.125 4.509 4.640 -0.009 0.000 0.201 66 D C 2.128 178.439 176.300 0.018 0.000 0.986 66 D CA 1.292 55.298 54.000 0.009 0.000 0.847 66 D CB -0.412 40.383 40.800 -0.008 0.000 0.942 66 D HN 0.242 nan 8.370 nan 0.000 0.467 67 S N 0.339 116.054 115.700 0.025 0.000 2.447 67 S HA -0.171 4.294 4.470 -0.009 0.000 0.233 67 S C 0.742 175.378 174.600 0.061 0.000 1.006 67 S CA 0.724 58.946 58.200 0.037 0.000 0.957 67 S CB -0.359 62.861 63.200 0.033 0.000 0.773 67 S HN 0.355 nan 8.310 nan 0.000 0.507 68 E N -0.323 119.917 120.200 0.067 0.000 2.440 68 E HA -0.226 4.118 4.350 -0.009 0.000 0.246 68 E C 0.468 177.138 176.600 0.117 0.000 1.165 68 E CA 0.597 57.049 56.400 0.087 0.000 0.726 68 E CB -2.041 27.705 29.700 0.077 0.000 1.271 68 E HN 0.621 nan 8.360 nan 0.000 0.397 69 I N 0.887 121.528 120.570 0.119 0.000 2.454 69 I HA -0.215 3.949 4.170 -0.009 0.000 0.254 69 I C 2.519 178.793 176.117 0.263 0.000 1.156 69 I CA 2.423 63.806 61.300 0.138 0.000 1.433 69 I CB -0.170 37.875 38.000 0.075 0.000 1.082 69 I HN 0.392 nan 8.210 nan 0.000 0.432 70 T N -1.284 113.413 114.554 0.238 0.000 2.995 70 T HA -0.170 4.175 4.350 -0.009 0.000 0.269 70 T C 1.615 176.439 174.700 0.208 0.000 1.091 70 T CA 1.093 63.343 62.100 0.251 0.000 1.128 70 T CB -0.582 68.391 68.868 0.176 0.000 0.891 70 T HN 0.598 nan 8.240 nan 0.000 0.492 71 K N 0.692 121.197 120.400 0.176 0.000 2.476 71 K HA 0.315 4.630 4.320 -0.009 0.000 0.196 71 K C 0.149 176.850 176.600 0.169 0.000 1.025 71 K CA -0.110 56.262 56.287 0.143 0.000 1.138 71 K CB 0.254 32.819 32.500 0.110 0.000 0.860 71 K HN 0.302 nan 8.250 nan 0.000 0.515 72 E N 0.618 120.971 120.200 0.255 0.000 2.299 72 E HA 0.285 4.630 4.350 -0.009 0.000 0.260 72 E C -1.532 175.256 176.600 0.314 0.000 0.944 72 E CA -0.813 55.759 56.400 0.288 0.000 0.815 72 E CB 1.563 31.468 29.700 0.343 0.000 1.252 72 E HN 0.209 nan 8.360 nan 0.000 0.418 73 D N 0.014 120.486 120.400 0.121 0.000 2.859 73 D HA 0.071 4.705 4.640 -0.009 0.000 0.223 73 D C -0.583 175.217 176.300 -0.834 0.000 1.218 73 D CA -0.356 53.526 54.000 -0.196 0.000 0.850 73 D CB 1.872 42.575 40.800 -0.161 0.000 1.656 73 D HN 0.358 nan 8.370 nan 0.000 0.484 74 D N 2.013 121.888 120.400 -0.874 0.000 2.363 74 D HA 0.072 4.707 4.640 -0.009 0.000 0.220 74 D C 1.617 177.509 176.300 -0.679 0.000 0.994 74 D CA 0.805 54.160 54.000 -1.075 0.000 0.890 74 D CB 0.247 40.729 40.800 -0.529 0.000 0.906 74 D HN 0.452 nan 8.370 nan 0.000 0.530 75 A N 0.030 122.564 122.820 -0.476 0.000 1.858 75 A HA -0.094 4.221 4.320 -0.009 0.000 0.216 75 A C 2.167 179.678 177.584 -0.122 0.000 1.190 75 A CA 0.945 52.846 52.037 -0.227 0.000 0.617 75 A CB -0.600 18.306 19.000 -0.157 0.000 0.827 75 A HN 0.352 nan 8.150 nan 0.000 0.443 76 L N -1.476 119.696 121.223 -0.085 0.000 2.558 76 L HA 0.047 4.381 4.340 -0.009 0.000 0.225 76 L C 0.258 177.273 176.870 0.242 0.000 1.128 76 L CA -0.722 54.167 54.840 0.082 0.000 0.868 76 L CB -0.244 41.888 42.059 0.122 0.000 1.006 76 L HN 0.423 nan 8.230 nan 0.000 0.454 77 W N 1.251 122.546 121.300 -0.009 0.000 2.150 77 W HA 0.249 4.903 4.660 -0.009 0.000 0.341 77 W C -1.884 174.626 176.519 -0.016 0.000 1.276 77 W CA -3.203 54.129 57.345 -0.022 0.000 1.238 77 W CB -0.853 28.571 29.460 -0.059 0.000 1.128 77 W HN -0.235 nan 8.180 nan 0.000 0.581 78 P HA -0.007 nan 4.420 nan 0.000 0.261 78 P C -2.183 175.189 177.300 0.119 0.000 1.183 78 P CA -0.404 62.766 63.100 0.116 0.000 0.761 78 P CB -0.152 31.593 31.700 0.075 0.000 0.785 79 P HA 0.154 nan 4.420 nan 0.000 0.271 79 P C -2.399 174.944 177.300 0.072 0.000 1.233 79 P CA -1.425 61.718 63.100 0.070 0.000 0.789 79 P CB -0.898 30.828 31.700 0.043 0.000 0.951 80 P HA 0.060 nan 4.420 nan 0.000 0.265 80 P C -0.574 176.757 177.300 0.051 0.000 1.187 80 P CA 1.006 64.151 63.100 0.075 0.000 0.766 80 P CB 0.317 32.062 31.700 0.074 0.000 0.820 81 D N 0.029 120.457 120.400 0.047 0.000 2.744 81 D HA 0.216 4.850 4.640 -0.009 0.000 0.304 81 D C 1.070 177.373 176.300 0.004 0.000 1.179 81 D CA -0.605 53.411 54.000 0.026 0.000 1.024 81 D CB 0.862 41.682 40.800 0.034 0.000 1.453 81 D HN 0.189 nan 8.370 nan 0.000 0.529 82 R N -0.223 120.269 120.500 -0.013 0.000 2.235 82 R HA 0.030 4.364 4.340 -0.009 0.000 0.213 82 R C 1.302 177.540 176.300 -0.104 0.000 1.059 82 R CA 0.874 56.943 56.100 -0.050 0.000 0.997 82 R CB -0.576 29.701 30.300 -0.039 0.000 0.884 82 R HN 0.127 nan 8.270 nan 0.000 0.462 83 V N 0.490 120.379 119.914 -0.042 0.000 2.407 83 V HA 0.046 4.160 4.120 -0.009 0.000 0.248 83 V C 1.373 177.449 176.094 -0.030 0.000 1.055 83 V CA 1.643 63.938 62.300 -0.009 0.000 1.049 83 V CB -0.770 31.097 31.823 0.074 0.000 0.662 83 V HN 0.786 nan 8.190 nan 0.000 0.455 84 G N -0.589 108.215 108.800 0.007 0.000 2.320 84 G HA2 0.258 4.212 3.960 -0.009 0.000 0.274 84 G HA3 0.258 4.212 3.960 -0.009 0.000 0.274 84 G C -1.015 173.955 174.900 0.116 0.000 1.324 84 G CA -0.322 44.819 45.100 0.068 0.000 0.957 84 G HN 0.340 nan 8.290 nan 0.000 0.481 85 R N 0.168 120.760 120.500 0.152 0.000 2.533 85 R HA 0.598 4.933 4.340 -0.009 0.000 0.288 85 R C -1.234 175.170 176.300 0.174 0.000 1.039 85 R CA -0.522 55.687 56.100 0.183 0.000 0.909 85 R CB 1.486 31.929 30.300 0.239 0.000 1.195 85 R HN 0.635 nan 8.270 nan 0.000 0.438 86 Q N 2.458 122.379 119.800 0.202 0.000 2.365 86 Q HA 0.372 4.707 4.340 -0.009 0.000 0.269 86 Q C -1.213 174.943 176.000 0.260 0.000 1.061 86 Q CA -0.920 54.999 55.803 0.193 0.000 0.816 86 Q CB 3.171 32.134 28.738 0.375 0.000 1.325 86 Q HN 0.527 nan 8.270 nan 0.000 0.446 87 E N 1.894 122.202 120.200 0.181 0.000 2.272 87 E HA 0.539 4.883 4.350 -0.009 0.000 0.269 87 E C -1.426 175.332 176.600 0.264 0.000 0.877 87 E CA -0.686 55.845 56.400 0.219 0.000 0.755 87 E CB 2.454 32.230 29.700 0.128 0.000 1.192 87 E HN 0.262 nan 8.360 nan 0.000 0.422 88 L N 2.580 124.059 121.223 0.427 0.000 2.406 88 L HA 0.460 4.794 4.340 -0.009 0.000 0.272 88 L C -1.307 175.787 176.870 0.374 0.000 0.980 88 L CA -0.407 54.709 54.840 0.461 0.000 0.831 88 L CB 1.785 44.248 42.059 0.673 0.000 1.253 88 L HN 0.729 nan 8.230 nan 0.000 0.406 89 E N 5.324 125.667 120.200 0.239 0.000 2.234 89 E HA 0.635 4.980 4.350 -0.009 0.000 0.266 89 E C -1.668 175.018 176.600 0.143 0.000 0.877 89 E CA -0.586 55.933 56.400 0.199 0.000 0.758 89 E CB 2.233 32.060 29.700 0.211 0.000 1.170 89 E HN 0.596 nan 8.360 nan 0.000 0.415 90 I N 3.838 124.482 120.570 0.124 0.000 2.569 90 I HA 0.336 4.500 4.170 -0.009 0.000 0.290 90 I C -1.141 174.959 176.117 -0.030 0.000 1.088 90 I CA -1.070 60.260 61.300 0.050 0.000 1.047 90 I CB 2.229 40.304 38.000 0.124 0.000 1.237 90 I HN 0.291 nan 8.210 nan 0.000 0.421 91 V N 7.066 126.936 119.914 -0.073 0.000 2.444 91 V HA 0.516 4.630 4.120 -0.009 0.000 0.294 91 V C -0.286 175.847 176.094 0.064 0.000 1.022 91 V CA -0.385 61.835 62.300 -0.133 0.000 0.850 91 V CB 1.965 33.653 31.823 -0.226 0.000 0.992 91 V HN 0.463 nan 8.190 nan 0.000 0.426 92 I N 4.463 125.112 120.570 0.131 0.000 2.439 92 I HA 0.665 4.829 4.170 -0.009 0.000 0.283 92 I C 0.972 177.182 176.117 0.155 0.000 1.023 92 I CA -0.043 61.398 61.300 0.235 0.000 1.100 92 I CB 1.448 39.585 38.000 0.229 0.000 1.238 92 I HN 0.854 nan 8.210 nan 0.000 0.445 93 G N 5.891 114.783 108.800 0.153 0.000 2.574 93 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.286 93 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.286 93 G C 0.218 175.190 174.900 0.120 0.000 1.212 93 G CA 0.251 45.420 45.100 0.115 0.000 0.979 93 G HN 0.644 nan 8.290 nan 0.000 0.557 94 D N 1.906 122.371 120.400 0.109 0.000 2.370 94 D HA 0.167 4.801 4.640 -0.009 0.000 0.230 94 D C 0.584 176.975 176.300 0.150 0.000 1.143 94 D CA 0.364 54.440 54.000 0.127 0.000 0.834 94 D CB 0.371 41.221 40.800 0.084 0.000 0.944 94 D HN 0.419 nan 8.370 nan 0.000 0.504 95 E N 1.020 121.305 120.200 0.141 0.000 2.109 95 E HA 0.128 4.472 4.350 -0.009 0.000 0.278 95 E C -0.793 175.887 176.600 0.134 0.000 0.954 95 E CA -0.246 56.232 56.400 0.130 0.000 0.779 95 E CB 0.919 30.682 29.700 0.104 0.000 1.093 95 E HN 0.173 nan 8.360 nan 0.000 0.401 96 H N 5.149 124.244 119.070 0.041 0.000 2.800 96 H HA 0.272 4.823 4.556 -0.009 0.000 0.322 96 H C -0.304 175.022 175.328 -0.003 0.000 0.979 96 H CA -0.598 55.468 56.048 0.031 0.000 1.277 96 H CB 1.017 30.782 29.762 0.005 0.000 1.484 96 H HN 0.443 nan 8.280 nan 0.000 0.512 97 I N 0.782 121.380 120.570 0.047 0.000 2.689 97 I HA 0.581 4.745 4.170 -0.009 0.000 0.299 97 I C -0.697 175.360 176.117 -0.100 0.000 1.059 97 I CA -0.687 60.570 61.300 -0.071 0.000 1.055 97 I CB 1.903 39.836 38.000 -0.112 0.000 1.243 97 I HN 0.299 nan 8.210 nan 0.000 0.425 98 S N 4.239 119.767 115.700 -0.286 0.000 2.599 98 S HA 0.865 5.330 4.470 -0.009 0.000 0.294 98 S C -1.043 173.207 174.600 -0.584 0.000 1.094 98 S CA -0.490 57.586 58.200 -0.207 0.000 0.931 98 S CB 1.935 65.099 63.200 -0.060 0.000 1.093 98 S HN 0.530 nan 8.310 nan 0.000 0.488 99 F N 0.275 120.278 119.950 0.089 0.000 2.561 99 F HA 0.596 5.117 4.527 -0.009 0.000 0.313 99 F C 0.133 175.979 175.800 0.077 0.000 1.126 99 F CA -0.430 57.590 58.000 0.034 0.000 0.918 99 F CB 2.589 41.687 39.000 0.163 0.000 1.199 99 F HN 0.438 nan 8.300 nan 0.000 0.444 100 T N 1.232 115.885 114.554 0.164 0.000 2.893 100 T HA 0.727 5.071 4.350 -0.009 0.000 0.293 100 T C -0.686 174.108 174.700 0.157 0.000 1.027 100 T CA -0.662 61.530 62.100 0.153 0.000 0.988 100 T CB 2.259 71.174 68.868 0.079 0.000 1.043 100 T HN 0.773 nan 8.240 nan 0.000 0.461 101 T N 0.252 114.909 114.554 0.171 0.000 2.658 101 T HA 0.521 4.866 4.350 -0.009 0.000 0.305 101 T C -0.846 173.950 174.700 0.160 0.000 1.551 101 T CA -0.449 61.751 62.100 0.167 0.000 0.985 101 T CB 1.169 70.141 68.868 0.174 0.000 1.731 101 T HN 0.581 nan 8.240 nan 0.000 0.486 102 S N 0.382 116.165 115.700 0.138 0.000 2.600 102 S HA 0.391 4.855 4.470 -0.009 0.000 0.265 102 S C -0.105 174.596 174.600 0.169 0.000 1.325 102 S CA -0.302 57.976 58.200 0.130 0.000 1.002 102 S CB 0.258 63.516 63.200 0.096 0.000 0.921 102 S HN 0.690 nan 8.310 nan 0.000 0.554 103 K N 2.598 123.097 120.400 0.165 0.000 2.402 103 K HA 0.187 4.501 4.320 -0.009 0.000 0.285 103 K C -0.843 175.861 176.600 0.173 0.000 1.054 103 K CA 0.029 56.429 56.287 0.189 0.000 1.001 103 K CB -0.123 32.499 32.500 0.203 0.000 0.946 103 K HN 0.511 nan 8.250 nan 0.000 0.473 104 I N 3.879 124.567 120.570 0.197 0.000 2.315 104 I HA 0.168 4.333 4.170 -0.009 0.000 0.291 104 I C 1.412 177.643 176.117 0.191 0.000 1.006 104 I CA -0.447 60.953 61.300 0.166 0.000 1.265 104 I CB 1.812 39.916 38.000 0.172 0.000 1.387 104 I HN 0.782 nan 8.210 nan 0.000 0.475 105 G N 4.210 113.084 108.800 0.123 0.000 2.448 105 G HA2 0.071 4.025 3.960 -0.009 0.000 0.218 105 G HA3 0.071 4.025 3.960 -0.009 0.000 0.218 105 G C 0.442 175.421 174.900 0.132 0.000 1.135 105 G CA 0.815 45.984 45.100 0.115 0.000 0.784 105 G HN 0.690 nan 8.290 nan 0.000 0.543 106 S N -2.327 113.403 115.700 0.051 0.000 2.595 106 S HA 0.333 4.797 4.470 -0.009 0.000 0.270 106 S C 0.317 174.677 174.600 -0.400 0.000 1.145 106 S CA -0.685 57.479 58.200 -0.061 0.000 0.825 106 S CB 0.847 64.031 63.200 -0.027 0.000 1.107 106 S HN -0.099 nan 8.310 nan 0.000 0.461 107 L N 1.022 121.947 121.223 -0.496 0.000 2.201 107 L HA 0.110 4.445 4.340 -0.009 0.000 0.212 107 L C 2.324 179.017 176.870 -0.295 0.000 1.105 107 L CA 1.109 55.615 54.840 -0.557 0.000 0.775 107 L CB -0.501 41.348 42.059 -0.349 0.000 0.913 107 L HN 0.749 nan 8.230 nan 0.000 0.440 108 I N -0.284 120.178 120.570 -0.180 0.000 2.163 108 I HA -0.357 3.808 4.170 -0.009 0.000 0.243 108 I C 2.025 178.073 176.117 -0.114 0.000 1.085 108 I CA 1.456 62.690 61.300 -0.110 0.000 1.347 108 I CB -0.212 37.749 38.000 -0.064 0.000 1.044 108 I HN 0.296 nan 8.210 nan 0.000 0.408 109 D N -0.018 120.306 120.400 -0.127 0.000 2.117 109 D HA -0.131 4.503 4.640 -0.009 0.000 0.198 109 D C 2.327 178.542 176.300 -0.142 0.000 0.982 109 D CA 1.026 54.963 54.000 -0.104 0.000 0.828 109 D CB -0.308 40.449 40.800 -0.072 0.000 0.967 109 D HN 0.123 nan 8.370 nan 0.000 0.464 110 V N 1.735 121.506 119.914 -0.238 0.000 2.324 110 V HA -0.233 3.881 4.120 -0.009 0.000 0.250 110 V C 1.663 177.650 176.094 -0.178 0.000 1.060 110 V CA 1.536 63.678 62.300 -0.264 0.000 1.042 110 V CB -0.416 31.146 31.823 -0.436 0.000 0.650 110 V HN 0.223 nan 8.190 nan 0.000 0.450 111 N N -0.192 118.419 118.700 -0.148 0.000 2.461 111 N HA -0.057 4.677 4.740 -0.009 0.000 0.188 111 N C 1.524 176.999 175.510 -0.059 0.000 1.134 111 N CA 0.499 53.494 53.050 -0.092 0.000 0.878 111 N CB 0.036 38.477 38.487 -0.076 0.000 0.972 111 N HN 0.634 nan 8.380 nan 0.000 0.456 112 Q N -0.023 119.741 119.800 -0.060 0.000 2.319 112 Q HA 0.110 4.444 4.340 -0.009 0.000 0.202 112 Q C 0.345 176.331 176.000 -0.024 0.000 0.896 112 Q CA -0.170 55.612 55.803 -0.035 0.000 0.942 112 Q CB 0.505 29.224 28.738 -0.031 0.000 1.083 112 Q HN 0.222 nan 8.270 nan 0.000 0.510 113 S N 0.017 115.696 115.700 -0.035 0.000 2.693 113 S HA 0.364 4.828 4.470 -0.009 0.000 0.276 113 S C -0.146 174.463 174.600 0.015 0.000 1.192 113 S CA -0.930 57.262 58.200 -0.015 0.000 0.994 113 S CB 1.263 64.433 63.200 -0.051 0.000 1.012 113 S HN -0.013 nan 8.310 nan 0.000 0.550 114 K N 0.859 121.291 120.400 0.052 0.000 2.350 114 K HA 0.218 4.533 4.320 -0.009 0.000 0.279 114 K C -0.617 176.059 176.600 0.127 0.000 1.027 114 K CA 0.185 56.522 56.287 0.082 0.000 0.969 114 K CB 0.074 32.632 32.500 0.097 0.000 0.954 114 K HN 0.776 nan 8.250 nan 0.000 0.474 115 D N 1.925 122.397 120.400 0.119 0.000 2.737 115 D HA -0.077 4.558 4.640 -0.009 0.000 0.243 115 D C -1.930 174.414 176.300 0.073 0.000 1.109 115 D CA -0.100 53.996 54.000 0.160 0.000 0.702 115 D CB -0.394 40.616 40.800 0.350 0.000 1.068 115 D HN 0.347 nan 8.370 nan 0.000 0.432 116 P HA -0.172 nan 4.420 nan 0.000 0.216 116 P C 1.451 178.738 177.300 -0.022 0.000 1.153 116 P CA 1.081 64.159 63.100 -0.037 0.000 0.858 116 P CB 0.233 31.919 31.700 -0.022 0.000 0.789 117 E N -0.566 119.656 120.200 0.037 0.000 2.038 117 E HA -0.123 4.222 4.350 -0.009 0.000 0.195 117 E C 2.337 178.990 176.600 0.087 0.000 1.000 117 E CA 1.921 58.360 56.400 0.064 0.000 0.803 117 E CB -1.481 28.270 29.700 0.085 0.000 0.750 117 E HN 0.274 nan 8.360 nan 0.000 0.448 118 G N 0.860 109.753 108.800 0.156 0.000 2.403 118 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.216 118 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.216 118 G C 1.601 176.549 174.900 0.080 0.000 1.154 118 G CA 0.492 45.760 45.100 0.279 0.000 0.784 118 G HN 0.199 nan 8.290 nan 0.000 0.538 119 L N 0.637 121.688 121.223 -0.287 0.000 2.083 119 L HA 0.114 4.448 4.340 -0.009 0.000 0.209 119 L C 2.699 179.371 176.870 -0.330 0.000 1.083 119 L CA 1.758 56.109 54.840 -0.816 0.000 0.752 119 L CB -0.524 41.029 42.059 -0.842 0.000 0.899 119 L HN 0.197 nan 8.230 nan 0.000 0.433 120 R N -1.399 119.004 120.500 -0.162 0.000 2.096 120 R HA -0.128 4.207 4.340 -0.009 0.000 0.235 120 R C 2.104 178.449 176.300 0.075 0.000 1.127 120 R CA 1.629 57.683 56.100 -0.077 0.000 0.968 120 R CB -0.254 30.048 30.300 0.003 0.000 0.861 120 R HN 0.324 nan 8.270 nan 0.000 0.440 121 V N 0.399 120.377 119.914 0.106 0.000 2.343 121 V HA -0.238 3.876 4.120 -0.009 0.000 0.247 121 V C 1.918 178.076 176.094 0.107 0.000 1.051 121 V CA 1.872 64.261 62.300 0.148 0.000 1.036 121 V CB -0.628 31.279 31.823 0.140 0.000 0.654 121 V HN 0.314 nan 8.190 nan 0.000 0.451 122 F N 0.034 119.912 119.950 -0.121 0.000 2.102 122 F HA -0.246 4.275 4.527 -0.009 0.000 0.298 122 F C 2.328 178.060 175.800 -0.113 0.000 1.105 122 F CA 1.958 59.853 58.000 -0.176 0.000 1.239 122 F CB -0.548 38.227 39.000 -0.376 0.000 0.991 122 F HN 0.225 nan 8.300 nan 0.000 0.474 123 Y N -0.191 119.996 120.300 -0.189 0.000 2.081 123 Y HA -0.347 4.198 4.550 -0.009 0.000 0.280 123 Y C 2.188 177.889 175.900 -0.331 0.000 1.163 123 Y CA 2.330 60.241 58.100 -0.316 0.000 1.135 123 Y CB -1.083 37.130 38.460 -0.411 0.000 0.970 123 Y HN 0.215 nan 8.280 nan 0.000 0.498 124 Y N -0.952 119.317 120.300 -0.052 0.000 2.314 124 Y HA -0.195 4.349 4.550 -0.010 0.000 0.293 124 Y C 2.581 178.352 175.900 -0.214 0.000 1.129 124 Y CA 0.832 58.849 58.100 -0.139 0.000 1.201 124 Y CB -0.217 38.236 38.460 -0.010 0.000 0.999 124 Y HN 0.190 nan 8.280 nan 0.000 0.541 125 L N -0.598 120.582 121.223 -0.072 0.000 2.017 125 L HA -0.223 4.111 4.340 -0.009 0.000 0.208 125 L C 2.134 178.829 176.870 -0.291 0.000 1.073 125 L CA 1.242 55.990 54.840 -0.154 0.000 0.745 125 L CB -0.434 41.536 42.059 -0.149 0.000 0.894 125 L HN 0.099 nan 8.230 nan 0.000 0.432 126 V N -0.145 119.473 119.914 -0.492 0.000 2.407 126 V HA -0.316 3.798 4.120 -0.009 0.000 0.248 126 V C 2.475 178.270 176.094 -0.499 0.000 1.055 126 V CA 1.781 63.700 62.300 -0.635 0.000 1.049 126 V CB -0.460 30.863 31.823 -0.833 0.000 0.662 126 V HN 0.545 nan 8.190 nan 0.000 0.455 127 Q N -0.670 118.880 119.800 -0.415 0.000 2.084 127 Q HA -0.222 4.112 4.340 -0.009 0.000 0.202 127 Q C 2.068 177.934 176.000 -0.223 0.000 0.978 127 Q CA 1.741 57.358 55.803 -0.310 0.000 0.844 127 Q CB -0.185 28.375 28.738 -0.296 0.000 0.898 127 Q HN 0.628 nan 8.270 nan 0.000 0.426 128 D N 0.487 120.778 120.400 -0.181 0.000 2.117 128 D HA -0.118 4.516 4.640 -0.009 0.000 0.198 128 D C 1.942 178.137 176.300 -0.175 0.000 0.982 128 D CA 0.894 54.809 54.000 -0.141 0.000 0.828 128 D CB -0.093 40.645 40.800 -0.103 0.000 0.967 128 D HN 0.213 nan 8.370 nan 0.000 0.464 129 L N 0.554 121.656 121.223 -0.202 0.000 2.056 129 L HA -0.133 4.201 4.340 -0.009 0.000 0.207 129 L C 2.407 179.086 176.870 -0.317 0.000 1.078 129 L CA 1.082 55.815 54.840 -0.179 0.000 0.749 129 L CB -0.236 41.793 42.059 -0.051 0.000 0.901 129 L HN -0.054 nan 8.230 nan 0.000 0.433 130 K N -0.745 119.418 120.400 -0.395 0.000 2.057 130 K HA -0.158 4.156 4.320 -0.009 0.000 0.207 130 K C 2.238 178.402 176.600 -0.728 0.000 1.049 130 K CA 1.484 57.347 56.287 -0.707 0.000 0.931 130 K CB -0.312 31.801 32.500 -0.645 0.000 0.714 130 K HN 0.354 nan 8.250 nan 0.000 0.440 131 C N 1.143 120.239 119.300 -0.339 0.000 2.429 131 C HA -0.105 4.350 4.460 -0.009 0.000 0.277 131 C C 2.552 177.464 174.990 -0.129 0.000 1.262 131 C CA 0.429 59.362 59.018 -0.141 0.000 1.733 131 C CB -0.749 26.945 27.740 -0.078 0.000 2.010 131 C HN 0.490 nan 8.230 nan 0.000 0.483 132 L N 0.533 121.651 121.223 -0.174 0.000 1.994 132 L HA -0.138 4.196 4.340 -0.009 0.000 0.208 132 L C 2.548 179.340 176.870 -0.130 0.000 1.071 132 L CA 1.913 56.679 54.840 -0.123 0.000 0.745 132 L CB -0.602 41.387 42.059 -0.116 0.000 0.892 132 L HN 0.198 nan 8.230 nan 0.000 0.431 133 V N -0.057 119.684 119.914 -0.287 0.000 2.332 133 V HA -0.315 3.799 4.120 -0.009 0.000 0.248 133 V C 2.407 178.415 176.094 -0.143 0.000 1.055 133 V CA 1.734 63.831 62.300 -0.337 0.000 1.038 133 V CB -0.754 30.555 31.823 -0.857 0.000 0.651 133 V HN 0.295 nan 8.190 nan 0.000 0.450 134 F N 0.643 120.500 119.950 -0.155 0.000 2.186 134 F HA -0.097 4.425 4.527 -0.008 0.000 0.299 134 F C 2.673 178.412 175.800 -0.102 0.000 1.090 134 F CA 1.241 59.172 58.000 -0.116 0.000 1.307 134 F CB -1.285 37.683 39.000 -0.053 0.000 1.019 134 F HN 0.086 nan 8.300 nan 0.000 0.489 135 S N 0.417 116.175 115.700 0.097 0.000 2.355 135 S HA -0.116 4.348 4.470 -0.009 0.000 0.222 135 S C 2.281 176.889 174.600 0.013 0.000 1.031 135 S CA 0.884 59.107 58.200 0.038 0.000 0.993 135 S CB -0.554 62.653 63.200 0.012 0.000 0.859 135 S HN 0.238 nan 8.310 nan 0.000 0.453 136 L N 1.162 122.382 121.223 -0.005 0.000 1.990 136 L HA -0.163 4.172 4.340 -0.009 0.000 0.213 136 L C 2.259 179.139 176.870 0.016 0.000 1.072 136 L CA 1.091 55.923 54.840 -0.013 0.000 0.755 136 L CB -0.602 41.448 42.059 -0.015 0.000 0.889 136 L HN 0.309 nan 8.230 nan 0.000 0.432 137 I N -0.220 120.351 120.570 0.000 0.000 2.286 137 I HA -0.117 4.047 4.170 -0.009 0.000 0.245 137 I C 2.681 178.864 176.117 0.110 0.000 1.104 137 I CA 1.537 62.872 61.300 0.058 0.000 1.397 137 I CB -1.869 35.927 38.000 -0.340 0.000 1.072 137 I HN 0.253 nan 8.210 nan 0.000 0.417 138 G N 1.192 110.003 108.800 0.018 0.000 2.446 138 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.217 138 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.217 138 G C 1.633 176.557 174.900 0.040 0.000 1.168 138 G CA 0.475 45.585 45.100 0.016 0.000 0.771 138 G HN 0.195 nan 8.290 nan 0.000 0.551 139 L N -0.250 120.994 121.223 0.035 0.000 2.131 139 L HA 0.131 4.466 4.340 -0.009 0.000 0.206 139 L C 2.320 179.208 176.870 0.030 0.000 1.087 139 L CA 1.397 56.250 54.840 0.022 0.000 0.767 139 L CB -1.274 40.790 42.059 0.008 0.000 0.917 139 L HN 0.429 nan 8.230 nan 0.000 0.441 140 H N -1.772 117.218 119.070 -0.133 0.000 2.353 140 H HA -0.155 4.396 4.556 -0.008 0.000 0.300 140 H C 1.425 176.492 175.328 -0.434 0.000 1.090 140 H CA 1.579 57.427 56.048 -0.333 0.000 1.327 140 H CB 0.233 29.683 29.762 -0.520 0.000 1.383 140 H HN 0.284 nan 8.280 nan 0.000 0.508 141 F N -0.091 119.837 119.950 -0.037 0.000 2.678 141 F HA 0.180 4.699 4.527 -0.013 0.000 0.305 141 F C 0.576 176.330 175.800 -0.076 0.000 1.090 141 F CA -0.334 57.602 58.000 -0.108 0.000 1.272 141 F CB 0.642 39.584 39.000 -0.097 0.000 1.060 141 F HN -0.148 nan 8.300 nan 0.000 0.576 142 K N 1.865 122.312 120.400 0.078 0.000 3.451 142 K HA -0.195 4.119 4.320 -0.009 0.000 0.273 142 K C -0.675 175.946 176.600 0.034 0.000 0.944 142 K CA 0.590 56.898 56.287 0.034 0.000 0.734 142 K CB -1.585 30.921 32.500 0.010 0.000 1.437 142 K HN 0.629 nan 8.250 nan 0.000 0.454 143 I N -3.811 116.779 120.570 0.033 0.000 3.174 143 I HA 0.519 4.683 4.170 -0.009 0.000 0.313 143 I C -0.361 175.731 176.117 -0.042 0.000 1.155 143 I CA -1.241 60.055 61.300 -0.007 0.000 0.977 143 I CB 2.034 40.027 38.000 -0.012 0.000 1.248 143 I HN -0.230 nan 8.210 nan 0.000 0.453 144 K N 2.895 123.256 120.400 -0.066 0.000 2.248 144 K HA 0.484 4.798 4.320 -0.009 0.000 0.281 144 K C -2.264 174.259 176.600 -0.128 0.000 1.054 144 K CA -1.298 54.927 56.287 -0.103 0.000 0.903 144 K CB 1.060 33.498 32.500 -0.104 0.000 1.077 144 K HN 0.501 nan 8.250 nan 0.000 0.474 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 62.939 63.100 -0.268 0.000 0.800 145 P CB 0.000 31.371 31.700 -0.548 0.000 0.726