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 1klf_1_G DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 V N 1.272 121.074 119.914 -0.187 0.000 2.398 2 V HA 0.866 4.986 4.120 0.000 0.000 0.286 2 V C 0.457 176.485 176.094 -0.110 0.000 1.026 2 V CA -0.123 62.067 62.300 -0.184 0.000 0.868 2 V CB 1.391 33.002 31.823 -0.353 0.000 0.982 2 V HN 1.196 nan 8.190 nan 0.000 0.443 3 A N 5.502 128.288 122.820 -0.057 0.000 2.414 3 A HA 0.852 5.172 4.320 0.000 0.000 0.306 3 A C -0.859 176.714 177.584 -0.019 0.000 1.054 3 A CA -0.665 51.350 52.037 -0.036 0.000 0.724 3 A CB 1.203 20.192 19.000 -0.019 0.000 1.267 3 A HN 0.756 nan 8.150 nan 0.000 0.418 4 L N 1.510 122.722 121.223 -0.020 0.000 2.418 4 L HA 0.399 4.739 4.340 0.000 0.000 0.265 4 L C 1.579 178.449 176.870 0.000 0.000 1.143 4 L CA -0.106 54.728 54.840 -0.009 0.000 0.809 4 L CB 1.086 43.133 42.059 -0.021 0.000 1.124 4 L HN 0.951 nan 8.230 nan 0.000 0.456 5 G N 0.924 109.729 108.800 0.007 0.000 2.920 5 G HA2 0.384 4.344 3.960 0.000 0.000 0.208 5 G HA3 0.384 4.344 3.960 0.000 0.000 0.208 5 G C 0.288 175.196 174.900 0.015 0.000 1.159 5 G CA 0.653 45.761 45.100 0.012 0.000 0.784 5 G HN 0.683 nan 8.290 nan 0.000 0.535 6 A N -1.061 121.763 122.820 0.008 0.000 2.594 6 A HA 0.645 4.965 4.320 0.000 0.000 0.291 6 A C 0.535 178.119 177.584 -0.001 0.000 1.105 6 A CA 0.293 52.336 52.037 0.011 0.000 0.694 6 A CB 0.749 19.753 19.000 0.007 0.000 1.291 6 A HN 0.377 nan 8.150 nan 0.000 0.410 7 T N -1.633 112.923 114.554 0.003 0.000 3.134 7 T HA 0.466 4.816 4.350 0.000 0.000 0.260 7 T C 0.332 175.015 174.700 -0.029 0.000 1.027 7 T CA 0.277 62.375 62.100 -0.003 0.000 0.913 7 T CB -0.513 68.364 68.868 0.016 0.000 1.046 7 T HN 1.291 nan 8.240 nan 0.000 0.553 8 R N -1.049 119.422 120.500 -0.048 0.000 2.829 8 R HA 0.568 4.908 4.340 0.000 0.000 0.283 8 R C -2.680 173.568 176.300 -0.087 0.000 1.013 8 R CA -0.765 55.273 56.100 -0.102 0.000 0.848 8 R CB 0.712 30.963 30.300 -0.082 0.000 1.291 8 R HN 0.041 nan 8.270 nan 0.000 0.496 9 V N 1.819 121.658 119.914 -0.126 0.000 2.808 9 V HA 0.484 4.604 4.120 0.000 0.000 0.308 9 V C -0.652 175.413 176.094 -0.048 0.000 1.099 9 V CA -0.946 61.305 62.300 -0.080 0.000 0.920 9 V CB 2.191 33.962 31.823 -0.088 0.000 1.014 9 V HN 0.559 nan 8.190 nan 0.000 0.425 10 I N 3.988 124.553 120.570 -0.008 0.000 2.330 10 I HA 0.339 4.509 4.170 0.000 0.000 0.289 10 I C -0.819 175.309 176.117 0.018 0.000 1.001 10 I CA -0.529 60.794 61.300 0.039 0.000 1.193 10 I CB 1.151 39.152 38.000 0.002 0.000 1.345 10 I HN 0.671 nan 8.210 nan 0.000 0.461 11 Y N 8.793 129.060 120.300 -0.056 0.000 2.434 11 Y HA 0.399 4.949 4.550 0.000 0.000 0.341 11 Y C -2.170 173.687 175.900 -0.072 0.000 0.965 11 Y CA -2.205 55.868 58.100 -0.045 0.000 1.205 11 Y CB 1.295 39.725 38.460 -0.051 0.000 1.121 11 Y HN 0.395 nan 8.280 nan 0.000 0.507 12 P HA 0.126 nan 4.420 nan 0.000 0.276 12 P C -0.933 176.294 177.300 -0.122 0.000 1.264 12 P CA -0.047 62.959 63.100 -0.158 0.000 0.769 12 P CB 0.724 32.327 31.700 -0.162 0.000 0.840 13 A N 3.934 126.618 122.820 -0.227 0.000 2.566 13 A HA 0.398 4.718 4.320 0.000 0.000 0.245 13 A C 1.589 179.178 177.584 0.008 0.000 1.056 13 A CA 1.166 53.093 52.037 -0.184 0.000 0.757 13 A CB -1.245 17.542 19.000 -0.356 0.000 0.979 13 A HN 0.822 nan 8.150 nan 0.000 0.508 14 G N 1.031 109.911 108.800 0.134 0.000 2.424 14 G HA2 -0.190 3.770 3.960 0.000 0.000 0.207 14 G HA3 -0.190 3.770 3.960 0.000 0.000 0.207 14 G C 0.286 175.231 174.900 0.075 0.000 1.061 14 G CA 0.034 45.187 45.100 0.088 0.000 0.657 14 G HN 0.910 nan 8.290 nan 0.000 0.508 15 Q N 1.117 120.922 119.800 0.008 0.000 2.310 15 Q HA 0.098 4.438 4.340 0.000 0.000 0.315 15 Q C 1.274 177.300 176.000 0.043 0.000 1.081 15 Q CA 0.924 56.688 55.803 -0.065 0.000 0.981 15 Q CB 1.103 29.669 28.738 -0.287 0.000 1.184 15 Q HN 0.654 nan 8.270 nan 0.000 0.389 16 K N 1.891 122.313 120.400 0.038 0.000 2.217 16 K HA -0.157 4.163 4.320 0.000 0.000 0.202 16 K C 0.139 176.826 176.600 0.146 0.000 1.051 16 K CA 1.198 57.539 56.287 0.090 0.000 0.952 16 K CB 0.432 32.961 32.500 0.049 0.000 0.736 16 K HN 0.736 nan 8.250 nan 0.000 0.453 17 Q N -1.520 118.321 119.800 0.068 0.000 2.617 17 Q HA 0.342 4.682 4.340 0.000 0.000 0.270 17 Q C -1.608 174.358 176.000 -0.058 0.000 0.967 17 Q CA -1.003 54.866 55.803 0.111 0.000 0.887 17 Q CB 1.634 30.437 28.738 0.107 0.000 1.516 17 Q HN -0.145 nan 8.270 nan 0.000 0.395 18 V N 1.700 121.605 119.914 -0.014 0.000 2.815 18 V HA 0.571 4.691 4.120 0.000 0.000 0.314 18 V C -0.637 175.470 176.094 0.021 0.000 1.064 18 V CA -0.585 61.664 62.300 -0.084 0.000 0.952 18 V CB 1.835 33.557 31.823 -0.169 0.000 1.020 18 V HN 0.850 nan 8.190 nan 0.000 0.439 19 Q N 2.885 122.683 119.800 -0.003 0.000 2.377 19 Q HA 0.859 5.199 4.340 0.000 0.000 0.271 19 Q C -1.582 174.423 176.000 0.008 0.000 1.077 19 Q CA -0.880 54.930 55.803 0.011 0.000 0.820 19 Q CB 2.947 31.685 28.738 0.000 0.000 1.347 19 Q HN 0.499 nan 8.270 nan 0.000 0.444 20 L N 0.899 122.131 121.223 0.014 0.000 2.370 20 L HA 0.848 5.188 4.340 0.000 0.000 0.266 20 L C -1.513 175.368 176.870 0.018 0.000 1.002 20 L CA -0.536 54.311 54.840 0.012 0.000 0.818 20 L CB 2.231 44.296 42.059 0.009 0.000 1.325 20 L HN 0.924 nan 8.230 nan 0.000 0.418 21 A N 3.698 126.529 122.820 0.018 0.000 2.303 21 A HA 0.820 5.140 4.320 0.000 0.000 0.317 21 A C -1.215 176.390 177.584 0.036 0.000 1.149 21 A CA -0.472 51.580 52.037 0.025 0.000 0.822 21 A CB 1.113 20.124 19.000 0.019 0.000 1.131 21 A HN 0.627 nan 8.150 nan 0.000 0.493 22 V N 0.623 120.571 119.914 0.056 0.000 2.709 22 V HA 0.790 4.910 4.120 0.000 0.000 0.308 22 V C -0.046 176.089 176.094 0.068 0.000 1.062 22 V CA -0.399 61.941 62.300 0.068 0.000 0.901 22 V CB 1.659 33.560 31.823 0.130 0.000 1.003 22 V HN 1.051 nan 8.190 nan 0.000 0.425 23 T N 2.008 116.589 114.554 0.045 0.000 2.916 23 T HA 0.505 4.855 4.350 0.000 0.000 0.298 23 T C -1.201 173.520 174.700 0.035 0.000 1.031 23 T CA -0.514 61.614 62.100 0.047 0.000 0.993 23 T CB 1.589 70.478 68.868 0.034 0.000 1.045 23 T HN 0.802 nan 8.240 nan 0.000 0.454 24 N N 3.724 122.459 118.700 0.059 0.000 2.469 24 N HA 0.374 5.114 4.740 0.000 0.000 0.253 24 N C 0.542 176.100 175.510 0.079 0.000 0.970 24 N CA -0.507 52.586 53.050 0.072 0.000 0.940 24 N CB 1.054 39.624 38.487 0.139 0.000 1.128 24 N HN 0.585 nan 8.380 nan 0.000 0.503 25 N N 1.640 120.379 118.700 0.065 0.000 2.092 25 N HA -0.079 4.661 4.740 0.000 0.000 0.189 25 N C -0.672 174.884 175.510 0.076 0.000 1.040 25 N CA 0.916 54.002 53.050 0.060 0.000 0.845 25 N CB -0.304 38.209 38.487 0.044 0.000 1.017 25 N HN 0.618 nan 8.380 nan 0.000 0.426 26 D N 1.991 122.456 120.400 0.109 0.000 2.950 26 D HA -0.085 4.555 4.640 0.000 0.000 0.265 26 D C 0.670 177.015 176.300 0.074 0.000 1.405 26 D CA 0.412 54.474 54.000 0.105 0.000 0.998 26 D CB -0.148 40.752 40.800 0.168 0.000 1.154 26 D HN 0.321 nan 8.370 nan 0.000 0.586 27 E N 1.614 121.844 120.200 0.049 0.000 2.284 27 E HA -0.209 4.141 4.350 0.000 0.000 0.200 27 E C 0.196 176.810 176.600 0.023 0.000 1.008 27 E CA 0.890 57.310 56.400 0.034 0.000 0.829 27 E CB -0.138 29.577 29.700 0.025 0.000 0.744 27 E HN 0.651 nan 8.360 nan 0.000 0.491 28 N N -0.890 117.817 118.700 0.013 0.000 2.629 28 N HA 0.221 4.961 4.740 0.000 0.000 0.277 28 N C -1.666 173.815 175.510 -0.048 0.000 1.188 28 N CA -0.490 52.553 53.050 -0.012 0.000 0.835 28 N CB 1.445 39.926 38.487 -0.010 0.000 1.420 28 N HN -0.017 nan 8.380 nan 0.000 0.542 29 S N -0.048 115.597 115.700 -0.091 0.000 2.677 29 S HA 0.058 4.528 4.470 0.000 0.000 0.328 29 S C -0.779 173.628 174.600 -0.321 0.000 0.762 29 S CA -0.822 57.246 58.200 -0.221 0.000 0.740 29 S CB 0.249 63.285 63.200 -0.272 0.000 1.010 29 S HN 0.367 nan 8.310 nan 0.000 0.528 30 T N 3.348 117.733 114.554 -0.282 0.000 2.828 30 T HA 0.612 4.962 4.350 0.000 0.000 0.290 30 T C -0.798 173.674 174.700 -0.380 0.000 1.019 30 T CA 0.040 62.017 62.100 -0.203 0.000 1.031 30 T CB 0.189 69.002 68.868 -0.092 0.000 1.001 30 T HN 0.619 nan 8.240 nan 0.000 0.531 31 Y N -0.401 119.885 120.300 -0.022 0.000 2.562 31 Y HA 0.505 5.055 4.550 0.000 0.000 0.345 31 Y C -0.537 175.304 175.900 -0.098 0.000 1.045 31 Y CA -1.167 56.902 58.100 -0.051 0.000 1.028 31 Y CB 1.694 40.121 38.460 -0.055 0.000 1.297 31 Y HN 0.345 nan 8.280 nan 0.000 0.463 32 L N 4.364 125.640 121.223 0.088 0.000 2.287 32 L HA 0.447 4.787 4.340 0.000 0.000 0.287 32 L C -1.053 175.717 176.870 -0.167 0.000 1.022 32 L CA -0.765 54.037 54.840 -0.063 0.000 0.814 32 L CB 0.837 42.885 42.059 -0.018 0.000 1.217 32 L HN 0.431 nan 8.230 nan 0.000 0.420 33 I N 3.803 124.089 120.570 -0.473 0.000 2.331 33 I HA 0.303 4.473 4.170 0.000 0.000 0.292 33 I C -0.055 175.873 176.117 -0.314 0.000 0.998 33 I CA -0.101 60.875 61.300 -0.541 0.000 1.267 33 I CB 1.257 38.549 38.000 -1.180 0.000 1.386 33 I HN 0.678 nan 8.210 nan 0.000 0.476 34 Q N 4.390 124.153 119.800 -0.062 0.000 2.309 34 Q HA 0.506 4.846 4.340 0.000 0.000 0.270 34 Q C -1.298 174.848 176.000 0.243 0.000 1.023 34 Q CA -0.294 55.575 55.803 0.110 0.000 0.758 34 Q CB 1.761 30.584 28.738 0.141 0.000 1.247 34 Q HN 0.746 nan 8.270 nan 0.000 0.455 35 S N 2.890 118.748 115.700 0.264 0.000 2.568 35 S HA 0.838 5.308 4.470 0.000 0.000 0.302 35 S C -1.349 173.485 174.600 0.391 0.000 1.082 35 S CA -0.680 57.652 58.200 0.219 0.000 1.009 35 S CB 0.961 64.232 63.200 0.119 0.000 1.069 35 S HN 0.672 nan 8.310 nan 0.000 0.500 36 W N -0.494 120.844 121.300 0.064 0.000 2.937 36 W HA 0.755 5.415 4.660 0.000 0.000 0.360 36 W C -2.665 173.908 176.519 0.090 0.000 1.215 36 W CA -1.028 56.361 57.345 0.073 0.000 1.183 36 W CB 0.405 29.902 29.460 0.062 0.000 1.458 36 W HN 0.431 nan 8.180 nan 0.000 0.574 37 V N 2.010 122.085 119.914 0.269 0.000 2.525 37 V HA 0.373 4.493 4.120 0.000 0.000 0.299 37 V C -0.481 175.846 176.094 0.388 0.000 1.034 37 V CA -0.836 61.574 62.300 0.183 0.000 0.863 37 V CB 1.296 33.218 31.823 0.165 0.000 0.999 37 V HN 0.614 nan 8.190 nan 0.000 0.423 38 E N 2.835 123.257 120.200 0.369 0.000 2.227 38 E HA 0.421 4.771 4.350 0.000 0.000 0.268 38 E C -0.513 176.308 176.600 0.368 0.000 0.990 38 E CA -0.746 55.883 56.400 0.382 0.000 0.856 38 E CB 1.432 31.338 29.700 0.343 0.000 1.159 38 E HN 0.840 nan 8.360 nan 0.000 0.401 39 N N 0.240 119.078 118.700 0.230 0.000 2.418 39 N HA 0.161 4.901 4.740 0.000 0.000 0.283 39 N C 0.643 176.124 175.510 -0.048 0.000 1.267 39 N CA 0.036 53.033 53.050 -0.089 0.000 0.975 39 N CB 0.069 38.471 38.487 -0.142 0.000 1.167 39 N HN 0.453 nan 8.380 nan 0.000 0.581 40 A N -0.636 122.038 122.820 -0.244 0.000 1.948 40 A HA -0.200 4.120 4.320 0.000 0.000 0.220 40 A C 1.286 178.905 177.584 0.058 0.000 1.177 40 A CA 1.820 53.846 52.037 -0.019 0.000 0.636 40 A CB -0.862 18.082 19.000 -0.094 0.000 0.815 40 A HN 0.746 nan 8.150 nan 0.000 0.449 41 D N -1.444 118.959 120.400 0.005 0.000 2.363 41 D HA 0.210 4.850 4.640 0.000 0.000 0.226 41 D C 1.404 177.711 176.300 0.011 0.000 1.020 41 D CA 1.109 55.116 54.000 0.011 0.000 0.892 41 D CB 0.012 40.814 40.800 0.003 0.000 0.900 41 D HN 0.660 nan 8.370 nan 0.000 0.531 42 G N 0.965 109.786 108.800 0.035 0.000 2.176 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 42 G C 0.469 175.413 174.900 0.073 0.000 0.979 42 G CA 0.427 45.545 45.100 0.030 0.000 0.641 42 G HN 0.436 nan 8.290 nan 0.000 0.530 43 V N -0.690 119.267 119.914 0.073 0.000 2.567 43 V HA 0.775 4.895 4.120 0.000 0.000 0.289 43 V C 0.484 176.654 176.094 0.126 0.000 1.049 43 V CA -0.834 61.511 62.300 0.075 0.000 0.969 43 V CB 1.230 33.080 31.823 0.044 0.000 0.995 43 V HN 0.216 nan 8.190 nan 0.000 0.471 44 K N 4.940 125.406 120.400 0.112 0.000 2.083 44 K HA 0.237 4.557 4.320 0.000 0.000 0.246 44 K C -0.262 176.406 176.600 0.113 0.000 1.160 44 K CA -0.064 56.310 56.287 0.146 0.000 1.060 44 K CB -0.568 31.964 32.500 0.053 0.000 1.417 44 K HN 0.968 nan 8.250 nan 0.000 0.329 45 D N -0.637 119.849 120.400 0.143 0.000 2.478 45 D HA 0.179 4.819 4.640 0.000 0.000 0.269 45 D C 0.967 177.331 176.300 0.107 0.000 1.232 45 D CA -0.902 53.160 54.000 0.103 0.000 1.059 45 D CB 0.446 41.311 40.800 0.109 0.000 1.104 45 D HN 0.181 nan 8.370 nan 0.000 0.566 46 G N -1.501 107.330 108.800 0.051 0.000 3.605 46 G HA2 0.018 3.978 3.960 0.000 0.000 0.277 46 G HA3 0.018 3.978 3.960 0.000 0.000 0.277 46 G C 1.093 175.951 174.900 -0.070 0.000 1.093 46 G CA -0.394 44.717 45.100 0.017 0.000 0.821 46 G HN 0.136 nan 8.290 nan 0.000 0.532 47 R N -0.022 120.440 120.500 -0.063 0.000 2.133 47 R HA -0.020 4.320 4.340 0.000 0.000 0.247 47 R C -0.211 175.585 176.300 -0.839 0.000 1.151 47 R CA 1.055 56.941 56.100 -0.356 0.000 0.971 47 R CB -0.286 29.940 30.300 -0.122 0.000 0.866 47 R HN 0.379 nan 8.270 nan 0.000 0.447 48 F N -1.511 118.318 119.950 -0.200 0.000 2.565 48 F HA 0.501 5.028 4.527 0.000 0.000 0.313 48 F C -0.401 175.350 175.800 -0.081 0.000 1.091 48 F CA -1.044 56.816 58.000 -0.235 0.000 0.915 48 F CB 1.700 40.481 39.000 -0.365 0.000 1.208 48 F HN -0.301 nan 8.300 nan 0.000 0.453 49 I N 2.839 123.462 120.570 0.089 0.000 2.545 49 I HA 0.562 4.732 4.170 0.000 0.000 0.292 49 I C -1.154 175.035 176.117 0.121 0.000 1.040 49 I CA -1.046 60.314 61.300 0.100 0.000 1.068 49 I CB 2.164 40.194 38.000 0.051 0.000 1.251 49 I HN 0.179 nan 8.210 nan 0.000 0.424 50 V N 3.545 123.540 119.914 0.134 0.000 2.581 50 V HA 0.683 4.803 4.120 0.000 0.000 0.303 50 V C -0.023 176.147 176.094 0.128 0.000 1.041 50 V CA -0.443 61.934 62.300 0.129 0.000 0.907 50 V CB 1.910 33.813 31.823 0.134 0.000 0.994 50 V HN 0.883 nan 8.190 nan 0.000 0.442 51 T N 2.156 116.773 114.554 0.106 0.000 2.909 51 T HA 0.629 4.979 4.350 0.000 0.000 0.299 51 T C -3.136 171.589 174.700 0.043 0.000 1.073 51 T CA -2.138 60.015 62.100 0.088 0.000 0.999 51 T CB 2.388 71.288 68.868 0.053 0.000 1.098 51 T HN 0.463 nan 8.240 nan 0.000 0.477 52 P HA 0.265 nan 4.420 nan 0.000 0.276 52 P C -1.866 175.598 177.300 0.273 0.000 1.230 52 P CA -1.662 61.511 63.100 0.121 0.000 0.776 52 P CB 0.746 32.492 31.700 0.077 0.000 0.888 53 P HA -0.055 nan 4.420 nan 0.000 0.221 53 P C 0.169 177.597 177.300 0.212 0.000 1.145 53 P CA 1.150 64.370 63.100 0.200 0.000 0.795 53 P CB 0.347 32.130 31.700 0.139 0.000 0.775 54 L N -0.371 121.003 121.223 0.252 0.000 2.614 54 L HA 0.513 4.853 4.340 0.000 0.000 0.264 54 L C -1.415 175.615 176.870 0.267 0.000 0.940 54 L CA -0.977 53.964 54.840 0.168 0.000 0.903 54 L CB 1.271 43.389 42.059 0.097 0.000 1.306 54 L HN -0.058 nan 8.230 nan 0.000 0.410 55 F N 3.005 122.992 119.950 0.062 0.000 2.741 55 F HA 0.961 5.488 4.527 -0.000 0.000 0.313 55 F C -1.025 174.814 175.800 0.065 0.000 1.153 55 F CA -0.623 57.410 58.000 0.055 0.000 0.931 55 F CB 0.926 39.955 39.000 0.049 0.000 1.335 55 F HN 0.614 nan 8.300 nan 0.000 0.460 56 A N 2.463 125.406 122.820 0.205 0.000 2.312 56 A HA 0.841 5.161 4.320 0.000 0.000 0.328 56 A C -0.872 176.843 177.584 0.218 0.000 1.158 56 A CA -0.835 51.267 52.037 0.109 0.000 0.821 56 A CB 1.016 20.072 19.000 0.092 0.000 1.170 56 A HN 0.786 nan 8.150 nan 0.000 0.490 57 M N 2.602 122.292 119.600 0.150 0.000 2.053 57 M HA 0.294 4.774 4.480 0.000 0.000 0.297 57 M C -0.525 175.859 176.300 0.140 0.000 0.921 57 M CA -0.172 55.242 55.300 0.189 0.000 0.918 57 M CB 1.594 34.316 32.600 0.204 0.000 1.499 57 M HN 0.727 nan 8.290 nan 0.000 0.422 58 K N 2.471 122.933 120.400 0.104 0.000 2.234 58 K HA 0.567 4.887 4.320 0.000 0.000 0.277 58 K C 0.521 177.157 176.600 0.060 0.000 1.038 58 K CA 0.344 56.666 56.287 0.059 0.000 0.888 58 K CB 1.040 33.566 32.500 0.042 0.000 1.091 58 K HN 0.866 nan 8.250 nan 0.000 0.467 59 G N 3.251 112.080 108.800 0.048 0.000 2.740 59 G HA2 -0.305 3.655 3.960 0.000 0.000 0.250 59 G HA3 -0.305 3.655 3.960 0.000 0.000 0.250 59 G C -0.925 174.019 174.900 0.074 0.000 1.358 59 G CA -0.576 44.554 45.100 0.050 0.000 0.897 59 G HN 0.684 nan 8.290 nan 0.000 0.567 60 K N 1.033 121.469 120.400 0.060 0.000 2.366 60 K HA 0.204 4.524 4.320 0.000 0.000 0.279 60 K C 0.519 177.155 176.600 0.060 0.000 1.098 60 K CA 0.633 56.957 56.287 0.060 0.000 1.087 60 K CB 0.389 32.916 32.500 0.045 0.000 0.901 60 K HN 0.453 nan 8.250 nan 0.000 0.463 61 K N 1.811 122.255 120.400 0.073 0.000 2.469 61 K HA 0.348 4.668 4.320 0.000 0.000 0.268 61 K C -1.172 175.472 176.600 0.073 0.000 1.027 61 K CA -0.705 55.626 56.287 0.073 0.000 0.893 61 K CB 2.307 34.864 32.500 0.095 0.000 1.460 61 K HN 0.419 nan 8.250 nan 0.000 0.449 62 E N 1.422 121.662 120.200 0.066 0.000 2.304 62 E HA 0.345 4.695 4.350 0.000 0.000 0.277 62 E C -1.670 174.960 176.600 0.050 0.000 0.898 62 E CA -0.369 56.066 56.400 0.058 0.000 0.764 62 E CB 1.794 31.516 29.700 0.037 0.000 1.216 62 E HN 0.660 nan 8.360 nan 0.000 0.419 63 N N 0.166 118.899 118.700 0.056 0.000 2.774 63 N HA 0.501 5.241 4.740 0.000 0.000 0.264 63 N C -1.628 173.872 175.510 -0.016 0.000 1.415 63 N CA -0.542 52.506 53.050 -0.004 0.000 0.815 63 N CB 1.939 40.398 38.487 -0.046 0.000 1.514 63 N HN 0.131 nan 8.380 nan 0.000 0.523 64 T N 0.844 115.349 114.554 -0.082 0.000 2.807 64 T HA 0.489 4.839 4.350 0.000 0.000 0.279 64 T C -0.588 174.065 174.700 -0.079 0.000 0.993 64 T CA -0.547 61.520 62.100 -0.054 0.000 0.970 64 T CB 0.480 69.321 68.868 -0.044 0.000 0.950 64 T HN 0.138 nan 8.240 nan 0.000 0.441 65 L N 3.530 124.749 121.223 -0.008 0.000 2.307 65 L HA 0.577 4.917 4.340 0.000 0.000 0.282 65 L C 0.445 177.329 176.870 0.024 0.000 1.051 65 L CA -0.770 54.083 54.840 0.023 0.000 0.804 65 L CB 1.086 43.196 42.059 0.085 0.000 1.197 65 L HN 0.413 nan 8.230 nan 0.000 0.431 66 R N 3.364 123.885 120.500 0.034 0.000 2.393 66 R HA 0.524 4.864 4.340 0.000 0.000 0.315 66 R C -1.244 175.116 176.300 0.099 0.000 0.952 66 R CA -0.812 55.320 56.100 0.054 0.000 0.842 66 R CB 1.915 32.236 30.300 0.036 0.000 1.163 66 R HN 0.374 nan 8.270 nan 0.000 0.450 67 I N 4.547 125.206 120.570 0.147 0.000 2.304 67 I HA 0.217 4.387 4.170 0.000 0.000 0.291 67 I C -0.233 176.087 176.117 0.337 0.000 1.018 67 I CA -0.042 61.389 61.300 0.217 0.000 1.260 67 I CB 0.898 39.035 38.000 0.228 0.000 1.390 67 I HN 0.329 nan 8.210 nan 0.000 0.475 68 L N 5.032 126.393 121.223 0.229 0.000 2.309 68 L HA 0.432 4.772 4.340 0.000 0.000 0.282 68 L C -0.050 176.855 176.870 0.057 0.000 1.036 68 L CA -0.905 54.051 54.840 0.194 0.000 0.806 68 L CB 1.207 43.325 42.059 0.098 0.000 1.220 68 L HN 0.461 nan 8.230 nan 0.000 0.429 69 D N 2.024 122.443 120.400 0.032 0.000 2.338 69 D HA 0.262 4.902 4.640 0.000 0.000 0.255 69 D C 0.456 176.558 176.300 -0.331 0.000 1.237 69 D CA 0.029 53.824 54.000 -0.341 0.000 0.883 69 D CB 1.859 42.657 40.800 -0.004 0.000 1.087 69 D HN 0.630 nan 8.370 nan 0.000 0.485 70 A N 3.238 125.738 122.820 -0.532 0.000 2.063 70 A HA 0.051 4.371 4.320 0.000 0.000 0.211 70 A C 1.347 178.722 177.584 -0.349 0.000 1.177 70 A CA 0.105 51.945 52.037 -0.329 0.000 0.759 70 A CB -0.132 18.708 19.000 -0.267 0.000 0.857 70 A HN 0.518 nan 8.150 nan 0.000 0.468 71 T N 1.758 115.971 114.554 -0.568 0.000 2.759 71 T HA 0.026 4.376 4.350 0.000 0.000 0.273 71 T C -0.005 174.522 174.700 -0.289 0.000 0.938 71 T CA -0.172 61.657 62.100 -0.452 0.000 1.197 71 T CB -1.352 67.127 68.868 -0.649 0.000 0.887 71 T HN 0.436 nan 8.240 nan 0.000 0.540 72 N N 5.400 123.997 118.700 -0.171 0.000 2.874 72 N HA -0.026 4.714 4.740 0.000 0.000 0.316 72 N C 0.107 175.580 175.510 -0.062 0.000 1.205 72 N CA -0.452 52.543 53.050 -0.091 0.000 1.180 72 N CB -0.289 38.161 38.487 -0.062 0.000 1.450 72 N HN 0.674 nan 8.380 nan 0.000 0.528 73 N N 0.689 119.358 118.700 -0.052 0.000 2.701 73 N HA -0.246 4.494 4.740 0.000 0.000 0.250 73 N C -0.188 175.314 175.510 -0.014 0.000 1.046 73 N CA 0.772 53.832 53.050 0.017 0.000 0.733 73 N CB -0.927 37.600 38.487 0.067 0.000 0.973 73 N HN 0.640 nan 8.380 nan 0.000 0.541 74 Q N -0.588 119.167 119.800 -0.076 0.000 2.280 74 Q HA 0.261 4.601 4.340 0.000 0.000 0.202 74 Q C 0.081 176.059 176.000 -0.037 0.000 0.903 74 Q CA 0.245 56.019 55.803 -0.049 0.000 0.948 74 Q CB 0.468 29.170 28.738 -0.061 0.000 1.058 74 Q HN 0.518 nan 8.270 nan 0.000 0.493 75 L N 0.503 121.695 121.223 -0.052 0.000 2.334 75 L HA 0.476 4.816 4.340 0.000 0.000 0.270 75 L C -2.195 174.733 176.870 0.097 0.000 1.018 75 L CA -2.611 52.229 54.840 0.000 0.000 0.811 75 L CB 0.717 42.697 42.059 -0.131 0.000 1.271 75 L HN -0.179 nan 8.230 nan 0.000 0.443 76 P HA -0.017 nan 4.420 nan 0.000 0.264 76 P C -0.403 176.992 177.300 0.158 0.000 1.183 76 P CA 0.011 63.178 63.100 0.112 0.000 0.763 76 P CB 0.435 32.194 31.700 0.098 0.000 0.807 77 Q N 1.665 121.528 119.800 0.106 0.000 2.282 77 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 77 Q C 0.562 176.581 176.000 0.032 0.000 0.878 77 Q CA 0.537 56.397 55.803 0.095 0.000 0.944 77 Q CB 0.244 29.029 28.738 0.078 0.000 1.100 77 Q HN 0.587 nan 8.270 nan 0.000 0.509 78 D N 0.050 120.459 120.400 0.014 0.000 2.367 78 D HA -0.013 4.627 4.640 0.000 0.000 0.207 78 D C 0.731 176.985 176.300 -0.077 0.000 1.034 78 D CA 0.146 54.128 54.000 -0.029 0.000 0.861 78 D CB 0.438 41.225 40.800 -0.023 0.000 0.943 78 D HN 0.169 nan 8.370 nan 0.000 0.515 79 R N -0.457 120.011 120.500 -0.053 0.000 2.781 79 R HA 0.508 4.848 4.340 0.000 0.000 0.269 79 R C -0.950 175.340 176.300 -0.016 0.000 1.025 79 R CA -0.848 55.188 56.100 -0.106 0.000 0.914 79 R CB 1.255 31.502 30.300 -0.088 0.000 1.236 79 R HN -0.209 nan 8.270 nan 0.000 0.465 80 E N 0.809 120.991 120.200 -0.030 0.000 2.374 80 E HA 0.258 4.608 4.350 0.000 0.000 0.260 80 E C -0.659 176.168 176.600 0.379 0.000 1.101 80 E CA -0.433 56.067 56.400 0.167 0.000 0.907 80 E CB 1.363 31.159 29.700 0.160 0.000 1.014 80 E HN 0.397 nan 8.360 nan 0.000 0.427 81 S N 1.430 117.426 115.700 0.493 0.000 2.473 81 S HA 0.281 4.751 4.470 0.000 0.000 0.307 81 S C -0.839 173.984 174.600 0.372 0.000 1.094 81 S CA -0.767 57.711 58.200 0.463 0.000 1.070 81 S CB 0.935 64.449 63.200 0.523 0.000 1.019 81 S HN 0.324 nan 8.310 nan 0.000 0.480 82 L N 3.927 125.156 121.223 0.010 0.000 2.331 82 L HA 0.669 5.009 4.340 0.000 0.000 0.278 82 L C -1.478 175.042 176.870 -0.583 0.000 1.106 82 L CA 0.375 54.945 54.840 -0.450 0.000 0.824 82 L CB -0.466 41.094 42.059 -0.832 0.000 1.142 82 L HN 0.546 nan 8.230 nan 0.000 0.443 83 F N 3.063 122.659 119.950 -0.590 0.000 2.629 83 F HA 0.567 5.094 4.527 0.000 0.000 0.316 83 F C -1.190 174.171 175.800 -0.732 0.000 1.081 83 F CA -0.282 57.457 58.000 -0.434 0.000 0.954 83 F CB 1.550 40.345 39.000 -0.342 0.000 1.337 83 F HN 0.379 nan 8.300 nan 0.000 0.474 84 W N 2.537 123.825 121.300 -0.019 0.000 2.683 84 W HA 0.647 5.307 4.660 -0.000 0.000 0.329 84 W C -0.748 175.675 176.519 -0.160 0.000 1.037 84 W CA -0.700 56.570 57.345 -0.125 0.000 1.232 84 W CB 1.823 31.212 29.460 -0.118 0.000 1.390 84 W HN 0.196 nan 8.180 nan 0.000 0.465 85 M N 4.232 123.814 119.600 -0.030 0.000 2.144 85 M HA 0.402 4.882 4.480 0.000 0.000 0.356 85 M C -1.283 174.865 176.300 -0.254 0.000 1.217 85 M CA 0.159 55.364 55.300 -0.158 0.000 1.087 85 M CB 0.263 32.769 32.600 -0.158 0.000 1.609 85 M HN 0.389 nan 8.290 nan 0.000 0.467 86 N N 3.254 121.624 118.700 -0.551 0.000 2.314 86 N HA 0.684 5.424 4.740 0.000 0.000 0.294 86 N C -1.809 173.294 175.510 -0.679 0.000 1.029 86 N CA -0.631 51.930 53.050 -0.815 0.000 0.845 86 N CB 2.327 39.781 38.487 -1.722 0.000 1.321 86 N HN 0.439 nan 8.380 nan 0.000 0.481 87 V N 1.734 121.415 119.914 -0.388 0.000 2.447 87 V HA 0.357 4.477 4.120 0.000 0.000 0.292 87 V C -0.320 175.695 176.094 -0.132 0.000 1.021 87 V CA -0.789 61.396 62.300 -0.192 0.000 0.850 87 V CB 1.351 33.109 31.823 -0.108 0.000 1.005 87 V HN 0.566 nan 8.190 nan 0.000 0.426 88 K N 3.615 123.997 120.400 -0.030 0.000 2.156 88 K HA 0.807 5.127 4.320 0.000 0.000 0.271 88 K C -0.214 176.365 176.600 -0.035 0.000 0.995 88 K CA -0.425 55.884 56.287 0.036 0.000 0.890 88 K CB 1.604 34.243 32.500 0.232 0.000 1.073 88 K HN 0.772 nan 8.250 nan 0.000 0.454 89 A N 6.175 128.948 122.820 -0.079 0.000 2.316 89 A HA 0.394 4.714 4.320 0.000 0.000 0.324 89 A C -0.494 177.105 177.584 0.024 0.000 1.375 89 A CA -0.773 51.170 52.037 -0.157 0.000 0.882 89 A CB -0.103 18.619 19.000 -0.464 0.000 1.152 89 A HN 0.777 nan 8.150 nan 0.000 0.512 90 I N 5.722 126.352 120.570 0.099 0.000 2.337 90 I HA 0.227 4.397 4.170 0.000 0.000 0.291 90 I C -1.493 174.760 176.117 0.226 0.000 1.046 90 I CA -1.690 59.690 61.300 0.134 0.000 1.324 90 I CB 1.467 39.506 38.000 0.064 0.000 1.409 90 I HN 0.542 nan 8.210 nan 0.000 0.494 91 P HA 0.175 nan 4.420 nan 0.000 0.333 91 P C -0.726 176.567 177.300 -0.011 0.000 1.343 91 P CA -0.222 62.916 63.100 0.063 0.000 0.761 91 P CB 0.488 32.226 31.700 0.064 0.000 1.701 92 S N -1.780 113.888 115.700 -0.052 0.000 2.549 92 S HA 0.483 4.953 4.470 0.000 0.000 0.280 92 S C -0.081 174.501 174.600 -0.031 0.000 1.109 92 S CA -0.926 57.249 58.200 -0.042 0.000 0.905 92 S CB 1.091 64.252 63.200 -0.066 0.000 1.081 92 S HN 0.372 nan 8.310 nan 0.000 0.477 93 M N 2.677 122.265 119.600 -0.019 0.000 2.184 93 M HA 0.207 4.687 4.480 0.000 0.000 0.351 93 M C -1.220 175.069 176.300 -0.018 0.000 1.395 93 M CA 0.075 55.366 55.300 -0.014 0.000 1.117 93 M CB -0.338 32.257 32.600 -0.009 0.000 1.708 93 M HN 0.705 nan 8.290 nan 0.000 0.468 94 D N 5.148 125.538 120.400 -0.017 0.000 2.371 94 D HA 0.086 4.726 4.640 0.000 0.000 0.256 94 D C 0.433 176.726 176.300 -0.013 0.000 1.193 94 D CA 0.188 54.178 54.000 -0.017 0.000 0.881 94 D CB 0.732 41.522 40.800 -0.015 0.000 1.143 94 D HN 0.374 nan 8.370 nan 0.000 0.473 95 K N 0.418 120.810 120.400 -0.013 0.000 2.525 95 K HA -0.014 4.306 4.320 0.000 0.000 0.192 95 K C 1.502 178.097 176.600 -0.008 0.000 1.029 95 K CA 0.140 56.421 56.287 -0.009 0.000 1.029 95 K CB 0.093 32.587 32.500 -0.009 0.000 0.814 95 K HN 0.331 nan 8.250 nan 0.000 0.503 96 S N -0.201 115.493 115.700 -0.009 0.000 2.439 96 S HA 0.051 4.521 4.470 0.000 0.000 0.224 96 S C 1.241 175.837 174.600 -0.006 0.000 1.029 96 S CA 0.247 58.442 58.200 -0.008 0.000 0.946 96 S CB 0.128 63.323 63.200 -0.009 0.000 0.797 96 S HN -0.016 nan 8.310 nan 0.000 0.504 97 K N 1.744 122.140 120.400 -0.006 0.000 2.440 97 K HA 0.360 4.680 4.320 0.000 0.000 0.206 97 K C 1.472 178.069 176.600 -0.004 0.000 1.025 97 K CA -0.294 55.990 56.287 -0.005 0.000 1.135 97 K CB -0.141 32.356 32.500 -0.004 0.000 0.856 97 K HN 0.271 nan 8.250 nan 0.000 0.502 98 L N 2.193 123.413 121.223 -0.005 0.000 2.051 98 L HA -0.166 4.174 4.340 0.000 0.000 0.214 98 L C 1.234 178.102 176.870 -0.003 0.000 1.076 98 L CA 2.499 57.336 54.840 -0.004 0.000 0.758 98 L CB -0.939 41.117 42.059 -0.005 0.000 0.890 98 L HN 0.248 nan 8.230 nan 0.000 0.433 99 T N -2.961 111.591 114.554 -0.003 0.000 3.273 99 T HA 0.281 4.631 4.350 0.000 0.000 0.254 99 T C 0.366 175.064 174.700 -0.002 0.000 1.002 99 T CA -0.475 61.623 62.100 -0.003 0.000 0.913 99 T CB 0.064 68.931 68.868 -0.003 0.000 1.056 99 T HN 0.401 nan 8.240 nan 0.000 0.576 100 E N 0.855 121.054 120.200 -0.002 0.000 2.320 100 E HA 0.440 4.790 4.350 0.000 0.000 0.264 100 E C -0.958 175.641 176.600 -0.001 0.000 0.923 100 E CA -1.190 55.209 56.400 -0.002 0.000 0.796 100 E CB 0.970 30.669 29.700 -0.002 0.000 1.262 100 E HN 0.055 nan 8.360 nan 0.000 0.428 101 N N 1.421 120.120 118.700 -0.001 0.000 2.401 101 N HA 0.173 4.913 4.740 0.000 0.000 0.255 101 N C -1.081 174.430 175.510 0.000 0.000 1.110 101 N CA 0.051 53.101 53.050 -0.000 0.000 0.949 101 N CB 0.822 39.309 38.487 -0.000 0.000 1.110 101 N HN 0.427 nan 8.380 nan 0.000 0.490 102 T N -0.811 113.744 114.554 0.000 0.000 2.916 102 T HA 0.705 5.055 4.350 0.000 0.000 0.292 102 T C -0.877 173.825 174.700 0.003 0.000 1.064 102 T CA -0.908 61.193 62.100 0.002 0.000 1.011 102 T CB 1.567 70.436 68.868 0.001 0.000 1.152 102 T HN 0.175 nan 8.240 nan 0.000 0.510 103 L N 0.771 121.997 121.223 0.005 0.000 2.406 103 L HA 0.588 4.928 4.340 0.000 0.000 0.272 103 L C -0.845 176.032 176.870 0.011 0.000 0.980 103 L CA -0.328 54.516 54.840 0.007 0.000 0.831 103 L CB 1.982 44.045 42.059 0.007 0.000 1.253 103 L HN 0.877 nan 8.230 nan 0.000 0.406 104 Q N 4.153 123.961 119.800 0.013 0.000 2.342 104 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 104 Q C -1.487 174.528 176.000 0.026 0.000 1.038 104 Q CA -0.766 55.050 55.803 0.020 0.000 0.832 104 Q CB 2.408 31.158 28.738 0.020 0.000 1.323 104 Q HN 0.670 nan 8.270 nan 0.000 0.448 105 L N 1.037 122.281 121.223 0.035 0.000 2.334 105 L HA 0.827 5.167 4.340 0.000 0.000 0.272 105 L C -0.576 176.325 176.870 0.051 0.000 1.020 105 L CA -0.945 53.916 54.840 0.036 0.000 0.812 105 L CB 1.787 43.865 42.059 0.032 0.000 1.264 105 L HN 0.616 nan 8.230 nan 0.000 0.439 106 A N 3.445 126.291 122.820 0.044 0.000 2.363 106 A HA 0.598 4.918 4.320 0.000 0.000 0.296 106 A C -0.551 177.048 177.584 0.025 0.000 1.237 106 A CA -0.528 51.538 52.037 0.048 0.000 0.773 106 A CB 0.497 19.529 19.000 0.053 0.000 1.153 106 A HN 0.441 nan 8.150 nan 0.000 0.473 107 I N 2.781 123.349 120.570 -0.003 0.000 2.575 107 I HA 0.337 4.507 4.170 0.000 0.000 0.285 107 I C 0.058 176.150 176.117 -0.041 0.000 1.085 107 I CA 0.059 61.342 61.300 -0.029 0.000 1.403 107 I CB 0.484 38.447 38.000 -0.062 0.000 1.409 107 I HN 0.471 nan 8.210 nan 0.000 0.557 108 I N 3.907 124.457 120.570 -0.032 0.000 2.647 108 I HA 0.296 4.466 4.170 0.000 0.000 0.295 108 I C -0.216 175.858 176.117 -0.071 0.000 1.078 108 I CA -0.432 60.841 61.300 -0.046 0.000 1.048 108 I CB 2.256 40.255 38.000 -0.002 0.000 1.239 108 I HN 0.420 nan 8.210 nan 0.000 0.421 109 S N 4.584 120.224 115.700 -0.101 0.000 2.449 109 S HA 0.536 5.006 4.470 0.000 0.000 0.310 109 S C -0.502 174.030 174.600 -0.113 0.000 1.096 109 S CA -0.686 57.464 58.200 -0.085 0.000 1.095 109 S CB 1.402 64.558 63.200 -0.074 0.000 1.007 109 S HN 0.596 nan 8.310 nan 0.000 0.474 110 R N 3.746 124.205 120.500 -0.068 0.000 2.409 110 R HA 0.671 5.011 4.340 0.000 0.000 0.313 110 R C -0.878 175.478 176.300 0.094 0.000 0.953 110 R CA -0.584 55.493 56.100 -0.037 0.000 0.849 110 R CB 0.362 30.626 30.300 -0.061 0.000 1.171 110 R HN 0.792 nan 8.270 nan 0.000 0.458 111 I N -0.260 120.359 120.570 0.081 0.000 2.892 111 I HA 0.539 4.709 4.170 0.000 0.000 0.306 111 I C -0.810 175.230 176.117 -0.128 0.000 1.078 111 I CA -1.487 59.840 61.300 0.044 0.000 1.032 111 I CB 2.346 40.316 38.000 -0.051 0.000 1.229 111 I HN 0.452 nan 8.210 nan 0.000 0.435 112 K N 2.991 123.130 120.400 -0.434 0.000 2.295 112 K HA 0.439 4.759 4.320 0.000 0.000 0.270 112 K C -0.957 175.188 176.600 -0.760 0.000 1.011 112 K CA -0.445 55.241 56.287 -1.001 0.000 0.953 112 K CB 0.925 32.707 32.500 -1.197 0.000 0.956 112 K HN 0.441 nan 8.250 nan 0.000 0.477 113 L N 3.420 124.143 121.223 -0.832 0.000 2.404 113 L HA 0.346 4.686 4.340 0.000 0.000 0.272 113 L C -1.837 174.700 176.870 -0.556 0.000 0.980 113 L CA -0.548 53.957 54.840 -0.558 0.000 0.836 113 L CB 0.717 42.505 42.059 -0.452 0.000 1.238 113 L HN 0.493 nan 8.230 nan 0.000 0.408 114 Y N 4.257 124.456 120.300 -0.168 0.000 2.342 114 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 114 Y C -0.806 175.124 175.900 0.049 0.000 1.067 114 Y CA -0.407 57.661 58.100 -0.053 0.000 1.128 114 Y CB 1.541 39.986 38.460 -0.025 0.000 1.200 114 Y HN 0.581 nan 8.280 nan 0.000 0.464 115 Y N 4.705 125.119 120.300 0.190 0.000 2.425 115 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 115 Y C -0.185 175.834 175.900 0.199 0.000 0.976 115 Y CA -1.120 57.094 58.100 0.189 0.000 1.190 115 Y CB 0.393 38.995 38.460 0.237 0.000 1.136 115 Y HN 0.564 nan 8.280 nan 0.000 0.517 116 R N 8.489 128.887 120.500 -0.170 0.000 2.247 116 R HA 0.409 4.749 4.340 0.000 0.000 0.329 116 R C -2.829 173.279 176.300 -0.320 0.000 1.014 116 R CA -2.145 53.850 56.100 -0.174 0.000 0.907 116 R CB 0.600 30.865 30.300 -0.057 0.000 1.146 116 R HN 0.441 nan 8.270 nan 0.000 0.499 117 P HA -0.076 nan 4.420 nan 0.000 0.256 117 P C -0.868 176.347 177.300 -0.143 0.000 1.189 117 P CA 0.372 63.344 63.100 -0.212 0.000 0.808 117 P CB 0.733 32.389 31.700 -0.073 0.000 0.793 118 A N 4.292 127.034 122.820 -0.129 0.000 2.655 118 A HA 0.222 4.542 4.320 0.000 0.000 0.297 118 A C 0.984 178.544 177.584 -0.039 0.000 1.461 118 A CA 0.586 52.581 52.037 -0.070 0.000 1.146 118 A CB -0.860 18.104 19.000 -0.061 0.000 1.108 118 A HN 0.460 nan 8.150 nan 0.000 0.550 119 K N 1.143 121.524 120.400 -0.032 0.000 2.595 119 K HA 0.091 4.411 4.320 0.000 0.000 0.113 119 K C -0.871 175.719 176.600 -0.018 0.000 1.480 119 K CA 0.068 56.344 56.287 -0.017 0.000 1.012 119 K CB -1.015 31.477 32.500 -0.013 0.000 1.477 119 K HN 0.564 nan 8.250 nan 0.000 0.347 120 L N 0.523 121.732 121.223 -0.022 0.000 2.379 120 L HA 0.611 4.951 4.340 0.000 0.000 0.269 120 L C 1.522 178.407 176.870 0.026 0.000 1.084 120 L CA -0.172 54.655 54.840 -0.021 0.000 0.802 120 L CB 1.303 43.313 42.059 -0.083 0.000 1.175 120 L HN 0.126 nan 8.230 nan 0.000 0.448 121 A N 2.675 125.512 122.820 0.028 0.000 1.832 121 A HA -0.009 4.311 4.320 0.000 0.000 0.214 121 A C 0.823 178.450 177.584 0.070 0.000 1.242 121 A CA 0.414 52.475 52.037 0.039 0.000 0.603 121 A CB -0.471 18.545 19.000 0.026 0.000 0.902 121 A HN 0.549 nan 8.150 nan 0.000 0.455 122 L N 3.179 124.458 121.223 0.094 0.000 2.700 122 L HA 0.155 4.495 4.340 0.000 0.000 0.272 122 L C -2.230 174.731 176.870 0.150 0.000 1.176 122 L CA -1.907 53.002 54.840 0.114 0.000 0.961 122 L CB -0.432 41.711 42.059 0.140 0.000 1.249 122 L HN 0.185 nan 8.230 nan 0.000 0.487 123 P HA 0.137 nan 4.420 nan 0.000 0.271 123 P C -2.181 175.001 177.300 -0.197 0.000 1.220 123 P CA -1.331 61.765 63.100 -0.008 0.000 0.768 123 P CB 0.428 32.122 31.700 -0.010 0.000 0.848 124 P HA -0.295 nan 4.420 nan 0.000 0.222 124 P C 0.979 178.038 177.300 -0.401 0.000 1.155 124 P CA 2.154 64.803 63.100 -0.752 0.000 0.890 124 P CB -0.318 31.082 31.700 -0.500 0.000 0.790 125 D N -0.122 120.156 120.400 -0.202 0.000 2.149 125 D HA -0.215 4.425 4.640 0.000 0.000 0.198 125 D C 1.864 178.105 176.300 -0.098 0.000 0.990 125 D CA 0.954 54.890 54.000 -0.107 0.000 0.839 125 D CB -1.320 39.451 40.800 -0.047 0.000 0.948 125 D HN 0.274 nan 8.370 nan 0.000 0.460 126 Q N -0.460 119.274 119.800 -0.109 0.000 2.297 126 Q HA 0.387 4.727 4.340 0.000 0.000 0.265 126 Q C 0.699 176.652 176.000 -0.078 0.000 0.904 126 Q CA -0.113 55.650 55.803 -0.067 0.000 0.969 126 Q CB 0.090 28.805 28.738 -0.039 0.000 1.115 126 Q HN 0.440 nan 8.270 nan 0.000 0.433 127 A N -0.571 122.173 122.820 -0.127 0.000 1.970 127 A HA 0.274 4.594 4.320 0.000 0.000 0.204 127 A C 2.045 179.606 177.584 -0.038 0.000 1.325 127 A CA 0.745 52.715 52.037 -0.110 0.000 0.767 127 A CB -0.477 18.373 19.000 -0.251 0.000 0.949 127 A HN 0.493 nan 8.150 nan 0.000 0.481 128 A N 1.082 123.896 122.820 -0.010 0.000 1.917 128 A HA -0.252 4.068 4.320 0.000 0.000 0.219 128 A C 1.783 179.463 177.584 0.160 0.000 1.182 128 A CA 2.025 54.114 52.037 0.087 0.000 0.633 128 A CB -0.749 18.343 19.000 0.153 0.000 0.819 128 A HN 0.672 nan 8.150 nan 0.000 0.448 129 E N 0.106 120.377 120.200 0.118 0.000 2.085 129 E HA -0.194 4.156 4.350 0.000 0.000 0.194 129 E C 1.457 178.125 176.600 0.113 0.000 0.994 129 E CA 1.187 57.666 56.400 0.131 0.000 0.801 129 E CB -0.215 29.526 29.700 0.068 0.000 0.743 129 E HN 0.376 nan 8.360 nan 0.000 0.453 130 K N 0.798 121.231 120.400 0.054 0.000 2.585 130 K HA -0.052 4.268 4.320 0.000 0.000 0.194 130 K C 0.449 177.047 176.600 -0.002 0.000 1.037 130 K CA 0.181 56.484 56.287 0.026 0.000 0.964 130 K CB -0.457 32.047 32.500 0.006 0.000 0.787 130 K HN 0.131 nan 8.250 nan 0.000 0.488 131 L N 2.265 123.487 121.223 -0.002 0.000 2.407 131 L HA 0.035 4.375 4.340 0.000 0.000 0.282 131 L C 0.238 177.061 176.870 -0.078 0.000 1.110 131 L CA 0.272 55.026 54.840 -0.145 0.000 0.863 131 L CB 0.063 41.927 42.059 -0.325 0.000 1.207 131 L HN -0.006 nan 8.230 nan 0.000 0.454 132 R N 3.433 123.842 120.500 -0.152 0.000 2.603 132 R HA 0.720 5.060 4.340 0.000 0.000 0.231 132 R C -0.846 175.308 176.300 -0.242 0.000 1.263 132 R CA -0.598 55.512 56.100 0.017 0.000 1.102 132 R CB 0.712 31.026 30.300 0.024 0.000 1.527 132 R HN 0.413 nan 8.270 nan 0.000 0.554 133 F N -1.294 118.652 119.950 -0.005 0.000 3.084 133 F HA 0.542 5.069 4.527 0.000 0.000 0.336 133 F C -0.509 175.289 175.800 -0.003 0.000 1.230 133 F CA -0.857 57.138 58.000 -0.008 0.000 0.993 133 F CB 1.195 40.200 39.000 0.009 0.000 1.496 133 F HN 0.195 nan 8.300 nan 0.000 0.522 134 R N 1.398 122.048 120.500 0.250 0.000 3.025 134 R HA 0.247 4.587 4.340 0.000 0.000 0.235 134 R C -1.988 174.385 176.300 0.122 0.000 1.493 134 R CA -0.577 55.600 56.100 0.128 0.000 0.923 134 R CB 0.621 30.961 30.300 0.066 0.000 1.467 134 R HN 0.768 nan 8.270 nan 0.000 0.395 135 R N 1.752 122.316 120.500 0.106 0.000 2.229 135 R HA 0.537 4.877 4.340 0.000 0.000 0.332 135 R C -0.702 175.626 176.300 0.046 0.000 0.989 135 R CA -0.443 55.703 56.100 0.076 0.000 0.842 135 R CB 1.833 32.164 30.300 0.052 0.000 1.119 135 R HN 0.208 nan 8.270 nan 0.000 0.456 136 S N 1.713 117.438 115.700 0.041 0.000 2.389 136 S HA 0.525 4.995 4.470 0.000 0.000 0.230 136 S C 0.822 175.436 174.600 0.023 0.000 1.197 136 S CA -0.197 58.020 58.200 0.029 0.000 1.092 136 S CB 0.521 63.737 63.200 0.026 0.000 1.050 136 S HN 0.772 nan 8.310 nan 0.000 0.466 137 A N 0.394 123.226 122.820 0.020 0.000 2.538 137 A HA 0.376 4.696 4.320 0.000 0.000 0.269 137 A C 0.503 178.097 177.584 0.018 0.000 1.231 137 A CA 0.149 52.196 52.037 0.016 0.000 0.948 137 A CB -0.573 18.435 19.000 0.013 0.000 1.110 137 A HN 0.753 nan 8.150 nan 0.000 0.529 138 N N -3.344 115.369 118.700 0.022 0.000 1.890 138 N HA -0.009 4.731 4.740 0.000 0.000 0.250 138 N C -0.410 175.116 175.510 0.026 0.000 1.380 138 N CA 0.555 53.618 53.050 0.022 0.000 0.755 138 N CB -0.014 38.483 38.487 0.017 0.000 1.203 138 N HN -0.057 nan 8.380 nan 0.000 0.539 139 S N 1.137 116.854 115.700 0.030 0.000 2.060 139 S HA 0.338 4.808 4.470 0.000 0.000 0.156 139 S C -0.770 173.858 174.600 0.046 0.000 1.690 139 S CA -0.690 57.530 58.200 0.033 0.000 1.238 139 S CB 0.378 63.593 63.200 0.025 0.000 1.150 139 S HN 0.360 nan 8.310 nan 0.000 0.437 140 L N 2.844 124.104 121.223 0.062 0.000 2.360 140 L HA 0.323 4.663 4.340 0.000 0.000 0.276 140 L C -0.494 176.427 176.870 0.086 0.000 1.121 140 L CA 0.434 55.335 54.840 0.100 0.000 0.845 140 L CB 0.657 42.795 42.059 0.132 0.000 1.143 140 L HN 0.314 nan 8.230 nan 0.000 0.452 141 T N 6.247 120.846 114.554 0.075 0.000 3.053 141 T HA 0.319 4.669 4.350 0.000 0.000 0.363 141 T C 0.051 174.699 174.700 -0.087 0.000 1.239 141 T CA -0.617 61.486 62.100 0.005 0.000 1.071 141 T CB 0.302 69.167 68.868 -0.004 0.000 1.089 141 T HN 0.310 nan 8.240 nan 0.000 0.527 142 L N 3.703 124.830 121.223 -0.160 0.000 2.578 142 L HA 0.185 4.525 4.340 0.000 0.000 0.279 142 L C 0.296 176.967 176.870 -0.331 0.000 1.227 142 L CA 0.340 54.929 54.840 -0.419 0.000 0.900 142 L CB -0.529 41.336 42.059 -0.323 0.000 1.144 142 L HN 0.578 nan 8.230 nan 0.000 0.496 143 I N 4.016 124.335 120.570 -0.418 0.000 2.468 143 I HA 0.377 4.547 4.170 0.000 0.000 0.285 143 I C -0.548 175.422 176.117 -0.246 0.000 1.039 143 I CA -0.374 60.773 61.300 -0.254 0.000 1.074 143 I CB 1.465 39.359 38.000 -0.176 0.000 1.228 143 I HN 0.564 nan 8.210 nan 0.000 0.436 144 N N 9.409 127.995 118.700 -0.191 0.000 2.479 144 N HA 0.569 5.309 4.740 0.000 0.000 0.261 144 N C -2.397 173.043 175.510 -0.118 0.000 0.979 144 N CA -2.361 50.593 53.050 -0.160 0.000 0.930 144 N CB 2.326 40.712 38.487 -0.167 0.000 1.172 144 N HN 0.409 nan 8.380 nan 0.000 0.499 145 P HA 0.059 nan 4.420 nan 0.000 0.257 145 P C 0.493 177.766 177.300 -0.044 0.000 1.241 145 P CA 0.229 63.292 63.100 -0.061 0.000 0.816 145 P CB 0.238 31.912 31.700 -0.044 0.000 1.150 146 T N -1.005 113.533 114.554 -0.026 0.000 2.715 146 T HA 0.231 4.581 4.350 0.000 0.000 0.320 146 T C -1.886 172.798 174.700 -0.027 0.000 1.046 146 T CA -1.178 60.941 62.100 0.032 0.000 0.983 146 T CB 0.178 69.124 68.868 0.131 0.000 1.183 146 T HN -0.078 nan 8.240 nan 0.000 0.522 147 P HA 0.296 nan 4.420 nan 0.000 0.289 147 P C -1.319 175.700 177.300 -0.469 0.000 1.599 147 P CA -0.326 62.606 63.100 -0.281 0.000 1.239 147 P CB -0.258 31.233 31.700 -0.350 0.000 1.581 148 Y N -0.973 119.230 120.300 -0.161 0.000 2.485 148 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 148 Y C 0.493 176.243 175.900 -0.249 0.000 0.998 148 Y CA -1.381 56.602 58.100 -0.195 0.000 1.059 148 Y CB 0.769 39.118 38.460 -0.185 0.000 1.234 148 Y HN -0.204 nan 8.280 nan 0.000 0.461 149 Y N 2.578 122.761 120.300 -0.195 0.000 2.465 149 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 149 Y C -0.081 175.747 175.900 -0.121 0.000 1.102 149 Y CA 0.141 58.150 58.100 -0.150 0.000 1.358 149 Y CB 0.297 38.685 38.460 -0.120 0.000 1.213 149 Y HN 0.331 nan 8.280 nan 0.000 0.525 150 L N 4.431 125.671 121.223 0.028 0.000 2.257 150 L HA 0.293 4.633 4.340 0.000 0.000 0.290 150 L C 0.076 176.978 176.870 0.054 0.000 1.044 150 L CA -0.403 54.438 54.840 0.003 0.000 0.810 150 L CB 0.846 42.862 42.059 -0.071 0.000 1.193 150 L HN 0.588 nan 8.230 nan 0.000 0.425 151 T N 2.975 117.571 114.554 0.071 0.000 3.364 151 T HA 0.191 4.541 4.350 0.000 0.000 0.323 151 T C 0.291 175.033 174.700 0.070 0.000 1.323 151 T CA -0.303 61.854 62.100 0.094 0.000 1.073 151 T CB 0.167 69.104 68.868 0.114 0.000 1.150 151 T HN 0.168 nan 8.240 nan 0.000 0.727 152 V N 3.698 123.639 119.914 0.044 0.000 2.479 152 V HA 0.350 4.470 4.120 0.000 0.000 0.281 152 V C 0.845 176.993 176.094 0.089 0.000 1.031 152 V CA 0.122 62.449 62.300 0.046 0.000 1.038 152 V CB 0.960 32.764 31.823 -0.031 0.000 0.981 152 V HN 0.770 nan 8.190 nan 0.000 0.478 153 T N 3.034 117.661 114.554 0.123 0.000 2.887 153 T HA 0.413 4.763 4.350 0.000 0.000 0.292 153 T C -0.007 174.772 174.700 0.132 0.000 1.087 153 T CA -0.421 61.746 62.100 0.112 0.000 1.009 153 T CB 1.246 70.170 68.868 0.093 0.000 1.203 153 T HN 0.849 nan 8.240 nan 0.000 0.518 154 E N 0.305 120.567 120.200 0.102 0.000 2.328 154 E HA -0.195 4.155 4.350 0.000 0.000 0.233 154 E C -0.688 175.983 176.600 0.119 0.000 1.219 154 E CA 0.026 56.481 56.400 0.092 0.000 0.717 154 E CB -1.123 28.622 29.700 0.075 0.000 1.210 154 E HN 0.377 nan 8.360 nan 0.000 0.381 155 L N 1.358 122.662 121.223 0.135 0.000 2.417 155 L HA 0.293 4.633 4.340 0.000 0.000 0.268 155 L C -0.003 176.928 176.870 0.102 0.000 1.158 155 L CA 0.191 55.130 54.840 0.166 0.000 0.819 155 L CB 0.790 42.953 42.059 0.174 0.000 1.112 155 L HN 0.056 nan 8.230 nan 0.000 0.458 156 N N 3.264 122.012 118.700 0.080 0.000 2.371 156 N HA 0.342 5.082 4.740 0.000 0.000 0.280 156 N C -0.853 174.658 175.510 0.002 0.000 1.084 156 N CA -0.234 52.837 53.050 0.035 0.000 0.892 156 N CB 1.919 40.418 38.487 0.019 0.000 1.653 156 N HN 0.658 nan 8.380 nan 0.000 0.480 157 A N 0.548 123.368 122.820 -0.000 0.000 2.416 157 A HA 0.491 4.811 4.320 0.000 0.000 0.252 157 A C 1.408 178.974 177.584 -0.030 0.000 1.353 157 A CA 0.922 52.947 52.037 -0.021 0.000 0.996 157 A CB -1.088 17.910 19.000 -0.004 0.000 0.961 157 A HN 1.045 nan 8.150 nan 0.000 0.523 158 G N -0.799 107.981 108.800 -0.033 0.000 2.850 158 G HA2 -0.339 3.621 3.960 0.000 0.000 0.207 158 G HA3 -0.339 3.621 3.960 0.000 0.000 0.207 158 G C 1.313 176.201 174.900 -0.020 0.000 1.302 158 G CA 0.892 45.972 45.100 -0.034 0.000 0.832 158 G HN 1.394 nan 8.290 nan 0.000 0.543 159 T N -1.697 112.849 114.554 -0.012 0.000 3.125 159 T HA 0.466 4.816 4.350 0.000 0.000 0.252 159 T C 0.990 175.690 174.700 0.001 0.000 0.981 159 T CA 1.041 63.138 62.100 -0.006 0.000 1.069 159 T CB 0.351 69.216 68.868 -0.006 0.000 1.091 159 T HN 0.570 nan 8.240 nan 0.000 0.460 160 R N 2.003 122.505 120.500 0.003 0.000 2.537 160 R HA 0.459 4.799 4.340 0.000 0.000 0.280 160 R C -0.628 175.682 176.300 0.016 0.000 1.058 160 R CA -0.206 55.900 56.100 0.009 0.000 1.057 160 R CB 0.443 30.749 30.300 0.010 0.000 0.973 160 R HN 0.274 nan 8.270 nan 0.000 0.438 161 V N 6.919 126.845 119.914 0.020 0.000 2.439 161 V HA 0.372 4.492 4.120 0.000 0.000 0.282 161 V C -0.081 176.034 176.094 0.034 0.000 1.039 161 V CA -0.468 61.849 62.300 0.029 0.000 0.913 161 V CB 0.873 32.712 31.823 0.027 0.000 0.983 161 V HN 0.729 nan 8.190 nan 0.000 0.460 162 L N 4.201 125.452 121.223 0.046 0.000 2.805 162 L HA 0.647 4.987 4.340 0.000 0.000 0.242 162 L C 0.065 176.966 176.870 0.052 0.000 1.180 162 L CA -0.864 54.006 54.840 0.050 0.000 1.001 162 L CB 0.857 42.954 42.059 0.064 0.000 1.864 162 L HN 0.596 nan 8.230 nan 0.000 0.551 163 E N 0.360 120.592 120.200 0.053 0.000 2.179 163 E HA 0.187 4.537 4.350 0.000 0.000 0.275 163 E C -0.841 175.795 176.600 0.060 0.000 0.945 163 E CA -0.719 55.712 56.400 0.050 0.000 0.792 163 E CB 0.952 30.677 29.700 0.042 0.000 1.125 163 E HN 0.359 nan 8.360 nan 0.000 0.397 164 N N 1.545 120.281 118.700 0.061 0.000 2.265 164 N HA 0.078 4.818 4.740 0.000 0.000 0.231 164 N C -0.725 174.824 175.510 0.065 0.000 1.266 164 N CA 0.684 53.775 53.050 0.069 0.000 0.862 164 N CB 0.803 39.331 38.487 0.070 0.000 1.100 164 N HN 0.478 nan 8.380 nan 0.000 0.439 165 A N 0.455 123.313 122.820 0.064 0.000 2.556 165 A HA 0.592 4.912 4.320 0.000 0.000 0.294 165 A C -1.376 176.248 177.584 0.066 0.000 1.091 165 A CA -0.644 51.426 52.037 0.055 0.000 0.704 165 A CB 1.450 20.467 19.000 0.027 0.000 1.300 165 A HN 0.475 nan 8.150 nan 0.000 0.406 166 L N 2.067 123.343 121.223 0.088 0.000 2.345 166 L HA 0.628 4.968 4.340 0.000 0.000 0.274 166 L C -1.265 175.672 176.870 0.113 0.000 0.999 166 L CA -0.287 54.636 54.840 0.139 0.000 0.849 166 L CB 1.382 43.565 42.059 0.206 0.000 1.220 166 L HN 0.394 nan 8.230 nan 0.000 0.422 167 V N 7.683 127.624 119.914 0.046 0.000 2.348 167 V HA 0.443 4.563 4.120 0.000 0.000 0.270 167 V C -1.872 174.149 176.094 -0.122 0.000 1.037 167 V CA -1.452 60.822 62.300 -0.043 0.000 0.872 167 V CB 0.869 32.618 31.823 -0.124 0.000 1.002 167 V HN 0.660 nan 8.190 nan 0.000 0.464 168 P HA 0.157 nan 4.420 nan 0.000 0.268 168 P C -2.737 174.267 177.300 -0.493 0.000 1.208 168 P CA -1.443 61.318 63.100 -0.565 0.000 0.777 168 P CB -0.033 31.503 31.700 -0.274 0.000 0.875 169 P HA 0.056 nan 4.420 nan 0.000 0.265 169 P C 0.575 177.741 177.300 -0.223 0.000 1.193 169 P CA 0.647 63.532 63.100 -0.358 0.000 0.765 169 P CB -0.150 31.340 31.700 -0.351 0.000 0.823 170 M N 0.100 119.607 119.600 -0.154 0.000 2.282 170 M HA -0.237 4.243 4.480 0.000 0.000 0.199 170 M C 0.616 176.851 176.300 -0.107 0.000 0.349 170 M CA 1.064 56.299 55.300 -0.109 0.000 0.416 170 M CB -1.959 30.588 32.600 -0.088 0.000 1.366 170 M HN 0.612 nan 8.290 nan 0.000 0.907 171 G N 0.141 108.863 108.800 -0.130 0.000 3.021 171 G HA2 0.881 4.841 3.960 0.000 0.000 0.290 171 G HA3 0.881 4.841 3.960 0.000 0.000 0.290 171 G C -1.102 173.731 174.900 -0.111 0.000 1.291 171 G CA -0.164 44.870 45.100 -0.110 0.000 0.834 171 G HN 0.491 nan 8.290 nan 0.000 0.564 172 E N -1.655 118.489 120.200 -0.093 0.000 2.416 172 E HA 0.643 4.993 4.350 0.000 0.000 0.280 172 E C -1.707 174.853 176.600 -0.067 0.000 1.055 172 E CA -0.962 55.380 56.400 -0.096 0.000 0.825 172 E CB 1.609 31.255 29.700 -0.089 0.000 1.312 172 E HN 0.432 nan 8.360 nan 0.000 0.452 173 S N 0.328 115.985 115.700 -0.072 0.000 2.546 173 S HA 0.599 5.069 4.470 0.000 0.000 0.274 173 S C -0.977 173.602 174.600 -0.034 0.000 1.121 173 S CA -0.885 57.292 58.200 -0.038 0.000 0.887 173 S CB 1.793 64.979 63.200 -0.023 0.000 1.094 173 S HN 0.652 nan 8.310 nan 0.000 0.474 174 T N -0.849 113.700 114.554 -0.009 0.000 2.772 174 T HA 0.650 5.000 4.350 0.000 0.000 0.288 174 T C -0.429 174.283 174.700 0.020 0.000 0.994 174 T CA -0.628 61.476 62.100 0.006 0.000 0.951 174 T CB 0.593 69.466 68.868 0.009 0.000 0.933 174 T HN 0.336 nan 8.240 nan 0.000 0.447 175 V N 3.883 123.817 119.914 0.034 0.000 2.465 175 V HA 0.343 4.463 4.120 0.000 0.000 0.279 175 V C 0.296 176.416 176.094 0.044 0.000 1.045 175 V CA -1.058 61.268 62.300 0.043 0.000 0.938 175 V CB 1.033 32.891 31.823 0.059 0.000 0.986 175 V HN 0.825 nan 8.190 nan 0.000 0.467 176 K N 4.149 124.571 120.400 0.036 0.000 2.437 176 K HA 0.067 4.387 4.320 0.000 0.000 0.277 176 K C -0.475 176.147 176.600 0.037 0.000 1.073 176 K CA 0.144 56.450 56.287 0.032 0.000 1.105 176 K CB -0.232 32.283 32.500 0.026 0.000 0.881 176 K HN 0.415 nan 8.250 nan 0.000 0.475 177 L N 7.323 128.568 121.223 0.037 0.000 2.325 177 L HA 0.215 4.555 4.340 0.000 0.000 0.284 177 L C -1.506 175.380 176.870 0.027 0.000 1.089 177 L CA -1.929 52.933 54.840 0.037 0.000 0.836 177 L CB 0.774 42.857 42.059 0.040 0.000 1.184 177 L HN 0.539 nan 8.230 nan 0.000 0.444 178 P HA -0.168 nan 4.420 nan 0.000 0.222 178 P C 0.909 178.218 177.300 0.015 0.000 1.147 178 P CA 1.200 64.311 63.100 0.019 0.000 0.790 178 P CB 0.457 32.169 31.700 0.019 0.000 0.780 179 S N -1.311 114.397 115.700 0.014 0.000 2.261 179 S HA -0.136 4.334 4.470 0.000 0.000 0.247 179 S C 0.517 175.121 174.600 0.007 0.000 1.195 179 S CA 1.266 59.472 58.200 0.011 0.000 1.464 179 S CB -2.329 60.877 63.200 0.010 0.000 1.835 179 S HN 0.201 nan 8.310 nan 0.000 0.598 180 D N 2.424 122.829 120.400 0.008 0.000 2.395 180 D HA 0.538 5.178 4.640 0.000 0.000 0.250 180 D C 1.173 177.474 176.300 0.003 0.000 1.203 180 D CA 0.853 54.856 54.000 0.005 0.000 0.872 180 D CB -0.310 40.493 40.800 0.006 0.000 0.941 180 D HN 0.752 nan 8.370 nan 0.000 0.504 181 A N -0.051 122.770 122.820 0.002 0.000 2.071 181 A HA 0.391 4.711 4.320 0.000 0.000 0.662 181 A C 1.446 179.025 177.584 -0.009 0.000 1.384 181 A CA 1.041 53.077 52.037 -0.002 0.000 1.898 181 A CB -0.304 18.696 19.000 -0.000 0.000 1.263 181 A HN 0.402 nan 8.150 nan 0.000 0.686 182 G N -4.429 104.362 108.800 -0.015 0.000 2.445 182 G HA2 0.411 4.371 3.960 0.000 0.000 0.104 182 G HA3 0.411 4.371 3.960 0.000 0.000 0.104 182 G C 0.439 175.322 174.900 -0.028 0.000 0.958 182 G CA 1.096 46.184 45.100 -0.021 0.000 1.324 182 G HN 1.960 nan 8.290 nan 0.000 0.549 183 S N -1.044 114.628 115.700 -0.046 0.000 4.644 183 S HA -0.104 4.366 4.470 0.000 0.000 0.044 183 S C 0.275 174.823 174.600 -0.088 0.000 0.859 183 S CA 0.980 59.143 58.200 -0.062 0.000 0.954 183 S CB -1.202 61.974 63.200 -0.040 0.000 0.400 183 S HN 0.798 nan 8.310 nan 0.000 0.800 184 N N 2.872 121.528 118.700 -0.073 0.000 2.683 184 N HA 0.220 4.960 4.740 0.000 0.000 0.256 184 N C 0.055 175.501 175.510 -0.106 0.000 1.270 184 N CA 0.041 53.044 53.050 -0.078 0.000 0.954 184 N CB -0.663 37.792 38.487 -0.053 0.000 1.289 184 N HN 0.561 nan 8.380 nan 0.000 0.508 185 I N 1.051 121.520 120.570 -0.167 0.000 2.906 185 I HA -0.113 4.057 4.170 0.000 0.000 0.301 185 I C 0.386 176.401 176.117 -0.170 0.000 1.221 185 I CA 0.451 61.608 61.300 -0.238 0.000 1.435 185 I CB -0.157 37.498 38.000 -0.575 0.000 1.345 185 I HN 0.323 nan 8.210 nan 0.000 0.558 186 T N 4.051 118.564 114.554 -0.069 0.000 2.893 186 T HA 0.734 5.084 4.350 0.000 0.000 0.293 186 T C -0.796 173.958 174.700 0.090 0.000 1.027 186 T CA -0.821 61.244 62.100 -0.057 0.000 0.988 186 T CB 1.935 70.764 68.868 -0.066 0.000 1.043 186 T HN 0.552 nan 8.240 nan 0.000 0.461 187 Y N -0.704 119.615 120.300 0.032 0.000 2.641 187 Y HA 0.802 5.352 4.550 0.000 0.000 0.333 187 Y C -1.253 174.685 175.900 0.064 0.000 1.174 187 Y CA -1.514 56.631 58.100 0.074 0.000 1.057 187 Y CB 1.250 39.806 38.460 0.158 0.000 1.322 187 Y HN 0.838 nan 8.280 nan 0.000 0.457 188 R N 0.556 121.213 120.500 0.262 0.000 2.912 188 R HA 0.854 5.194 4.340 0.000 0.000 0.262 188 R C -0.794 175.663 176.300 0.261 0.000 1.057 188 R CA -0.651 55.555 56.100 0.176 0.000 0.981 188 R CB 2.214 32.563 30.300 0.082 0.000 1.201 188 R HN 0.990 nan 8.270 nan 0.000 0.484 189 T N -2.440 112.223 114.554 0.182 0.000 2.716 189 T HA 0.635 4.985 4.350 0.000 0.000 0.286 189 T C -0.518 174.236 174.700 0.090 0.000 1.052 189 T CA -0.816 61.367 62.100 0.138 0.000 1.024 189 T CB 1.053 69.993 68.868 0.120 0.000 1.349 189 T HN 0.376 nan 8.240 nan 0.000 0.525 190 I N 2.864 123.476 120.570 0.071 0.000 2.410 190 I HA 0.370 4.540 4.170 0.000 0.000 0.286 190 I C -0.354 175.782 176.117 0.031 0.000 1.009 190 I CA -1.038 60.298 61.300 0.059 0.000 1.111 190 I CB 1.456 39.497 38.000 0.068 0.000 1.262 190 I HN 0.800 nan 8.210 nan 0.000 0.443 191 N N 3.354 122.066 118.700 0.020 0.000 2.413 191 N HA 0.130 4.870 4.740 0.000 0.000 0.266 191 N C 0.385 175.818 175.510 -0.128 0.000 1.238 191 N CA -0.503 52.521 53.050 -0.044 0.000 0.972 191 N CB 0.488 38.980 38.487 0.008 0.000 1.210 191 N HN 0.332 nan 8.380 nan 0.000 0.547 192 D N -1.378 118.828 120.400 -0.323 0.000 2.332 192 D HA -0.209 4.431 4.640 0.000 0.000 0.209 192 D C 0.145 176.072 176.300 -0.622 0.000 0.988 192 D CA 1.596 55.287 54.000 -0.514 0.000 0.912 192 D CB -0.344 39.993 40.800 -0.771 0.000 0.899 192 D HN 0.619 nan 8.370 nan 0.000 0.477 193 Y N -1.365 118.944 120.300 0.015 0.000 2.555 193 Y HA 0.365 4.915 4.550 0.000 0.000 0.259 193 Y C 1.717 177.626 175.900 0.015 0.000 1.179 193 Y CA -0.236 57.871 58.100 0.011 0.000 1.230 193 Y CB 0.476 38.938 38.460 0.003 0.000 1.146 193 Y HN -0.069 nan 8.280 nan 0.000 0.526 194 G N 0.962 109.804 108.800 0.071 0.000 2.249 194 G HA2 -0.173 3.787 3.960 0.000 0.000 0.273 194 G HA3 -0.173 3.787 3.960 0.000 0.000 0.273 194 G C 0.072 175.024 174.900 0.086 0.000 1.036 194 G CA 0.217 45.358 45.100 0.067 0.000 0.824 194 G HN 0.645 nan 8.290 nan 0.000 0.504 195 A N -0.387 122.500 122.820 0.111 0.000 2.324 195 A HA 0.813 5.133 4.320 0.000 0.000 0.330 195 A C 0.383 178.015 177.584 0.081 0.000 1.165 195 A CA -0.716 51.382 52.037 0.102 0.000 0.813 195 A CB 0.987 20.068 19.000 0.136 0.000 1.197 195 A HN 0.727 nan 8.150 nan 0.000 0.484 196 L N 2.642 123.903 121.223 0.064 0.000 2.410 196 L HA 0.223 4.563 4.340 0.000 0.000 0.273 196 L C 1.362 178.264 176.870 0.054 0.000 1.144 196 L CA -0.287 54.588 54.840 0.058 0.000 0.863 196 L CB 0.719 42.807 42.059 0.048 0.000 1.140 196 L HN 0.974 nan 8.230 nan 0.000 0.463 197 T N 1.719 116.308 114.554 0.058 0.000 2.754 197 T HA 0.353 4.703 4.350 0.000 0.000 0.286 197 T C -2.314 172.403 174.700 0.028 0.000 0.997 197 T CA -1.526 60.603 62.100 0.047 0.000 0.982 197 T CB 0.875 69.777 68.868 0.056 0.000 1.027 197 T HN 0.383 nan 8.240 nan 0.000 0.529 198 P HA 0.198 nan 4.420 nan 0.000 0.275 198 P C -0.459 176.810 177.300 -0.051 0.000 1.227 198 P CA -0.609 62.481 63.100 -0.016 0.000 0.781 198 P CB 0.580 32.269 31.700 -0.019 0.000 0.906 199 K N 3.974 124.333 120.400 -0.069 0.000 2.511 199 K HA 0.065 4.385 4.320 0.000 0.000 0.280 199 K C -0.006 176.466 176.600 -0.212 0.000 1.008 199 K CA 0.510 56.717 56.287 -0.134 0.000 1.050 199 K CB -0.056 32.388 32.500 -0.095 0.000 0.889 199 K HN 0.438 nan 8.250 nan 0.000 0.484 200 M N 2.120 121.464 119.600 -0.426 0.000 2.690 200 M HA 0.292 4.772 4.480 0.000 0.000 0.302 200 M C -0.497 175.499 176.300 -0.507 0.000 1.234 200 M CA -1.058 53.977 55.300 -0.443 0.000 0.853 200 M CB 2.036 34.354 32.600 -0.471 0.000 1.748 200 M HN 0.371 nan 8.290 nan 0.000 0.469 201 T N 1.216 115.610 114.554 -0.267 0.000 2.799 201 T HA 0.444 4.794 4.350 0.000 0.000 0.286 201 T C 0.466 175.132 174.700 -0.056 0.000 0.973 201 T CA -0.475 61.524 62.100 -0.167 0.000 1.035 201 T CB 1.219 70.031 68.868 -0.093 0.000 0.932 201 T HN 0.811 nan 8.240 nan 0.000 0.469 202 G N 1.319 110.060 108.800 -0.099 0.000 2.353 202 G HA2 0.351 4.311 3.960 0.000 0.000 0.239 202 G HA3 0.351 4.311 3.960 0.000 0.000 0.239 202 G C -0.253 174.614 174.900 -0.055 0.000 1.295 202 G CA -0.312 44.660 45.100 -0.213 0.000 0.884 202 G HN 0.650 nan 8.290 nan 0.000 0.537 203 V N 4.848 124.860 119.914 0.163 0.000 2.320 203 V HA 0.122 4.242 4.120 0.000 0.000 0.257 203 V C 0.115 176.345 176.094 0.227 0.000 0.996 203 V CA -0.801 61.597 62.300 0.164 0.000 0.928 203 V CB 0.405 32.331 31.823 0.171 0.000 1.169 203 V HN 0.739 nan 8.190 nan 0.000 0.475 204 M N 2.843 122.543 119.600 0.167 0.000 2.243 204 M HA 0.048 4.528 4.480 0.000 0.000 0.365 204 M C 0.720 177.099 176.300 0.131 0.000 1.327 204 M CA 0.846 56.258 55.300 0.187 0.000 0.918 204 M CB -0.444 32.218 32.600 0.104 0.000 1.894 204 M HN 0.815 nan 8.290 nan 0.000 0.473 205 E N 0.000 120.271 120.200 0.119 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.441 56.400 0.068 0.000 0.976 205 E CB 0.000 29.725 29.700 0.042 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440