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_A 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 0.000 174.866 174.900 -0.057 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 V N 1.260 121.064 119.914 -0.184 0.000 2.398 2 V HA 0.865 4.985 4.120 0.000 0.000 0.286 2 V C 0.458 176.486 176.094 -0.110 0.000 1.026 2 V CA -0.127 62.064 62.300 -0.182 0.000 0.868 2 V CB 1.380 32.992 31.823 -0.353 0.000 0.982 2 V HN 1.180 nan 8.190 nan 0.000 0.443 3 A N 5.501 128.288 122.820 -0.056 0.000 2.414 3 A HA 0.856 5.176 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 -0.670 51.346 52.037 -0.036 0.000 0.724 3 A CB 1.210 20.199 19.000 -0.019 0.000 1.267 3 A HN 0.756 nan 8.150 nan 0.000 0.418 4 L N 1.494 122.704 121.223 -0.020 0.000 2.418 4 L HA 0.402 4.743 4.340 0.000 0.000 0.265 4 L C 1.565 178.435 176.870 -0.001 0.000 1.143 4 L CA -0.121 54.713 54.840 -0.010 0.000 0.809 4 L CB 1.114 43.160 42.059 -0.021 0.000 1.124 4 L HN 0.951 nan 8.230 nan 0.000 0.456 5 G N 0.979 109.783 108.800 0.007 0.000 2.985 5 G HA2 0.392 4.352 3.960 0.000 0.000 0.209 5 G HA3 0.392 4.352 3.960 0.000 0.000 0.209 5 G C 0.280 175.188 174.900 0.014 0.000 1.165 5 G CA 0.644 45.751 45.100 0.012 0.000 0.776 5 G HN 0.683 nan 8.290 nan 0.000 0.541 6 A N -1.074 121.750 122.820 0.007 0.000 2.606 6 A HA 0.640 4.960 4.320 0.000 0.000 0.293 6 A C 0.534 178.116 177.584 -0.003 0.000 1.082 6 A CA 0.291 52.333 52.037 0.009 0.000 0.685 6 A CB 0.722 19.726 19.000 0.005 0.000 1.284 6 A HN 0.380 nan 8.150 nan 0.000 0.408 7 T N -1.640 112.915 114.554 0.001 0.000 3.134 7 T HA 0.459 4.809 4.350 0.000 0.000 0.260 7 T C 0.354 175.036 174.700 -0.031 0.000 1.027 7 T CA 0.306 62.403 62.100 -0.004 0.000 0.913 7 T CB -0.501 68.375 68.868 0.015 0.000 1.046 7 T HN 1.281 nan 8.240 nan 0.000 0.553 8 R N -1.036 119.433 120.500 -0.051 0.000 2.829 8 R HA 0.582 4.922 4.340 0.000 0.000 0.283 8 R C -2.676 173.568 176.300 -0.094 0.000 1.013 8 R CA -0.769 55.267 56.100 -0.107 0.000 0.848 8 R CB 0.777 31.024 30.300 -0.088 0.000 1.291 8 R HN 0.040 nan 8.270 nan 0.000 0.496 9 V N 1.845 121.678 119.914 -0.135 0.000 2.808 9 V HA 0.474 4.594 4.120 0.000 0.000 0.308 9 V C -0.661 175.399 176.094 -0.058 0.000 1.099 9 V CA -0.939 61.308 62.300 -0.089 0.000 0.920 9 V CB 2.176 33.942 31.823 -0.095 0.000 1.014 9 V HN 0.557 nan 8.190 nan 0.000 0.425 10 I N 4.070 124.631 120.570 -0.015 0.000 2.330 10 I HA 0.338 4.509 4.170 0.000 0.000 0.289 10 I C -0.799 175.325 176.117 0.013 0.000 1.001 10 I CA -0.527 60.793 61.300 0.034 0.000 1.193 10 I CB 1.147 39.147 38.000 0.001 0.000 1.345 10 I HN 0.667 nan 8.210 nan 0.000 0.461 11 Y N 8.792 129.057 120.300 -0.059 0.000 2.434 11 Y HA 0.398 4.949 4.550 0.000 0.000 0.341 11 Y C -2.172 173.684 175.900 -0.074 0.000 0.965 11 Y CA -2.216 55.855 58.100 -0.049 0.000 1.205 11 Y CB 1.295 39.722 38.460 -0.055 0.000 1.121 11 Y HN 0.396 nan 8.280 nan 0.000 0.507 12 P HA 0.127 nan 4.420 nan 0.000 0.276 12 P C -0.933 176.293 177.300 -0.124 0.000 1.264 12 P CA -0.049 62.954 63.100 -0.161 0.000 0.769 12 P CB 0.724 32.325 31.700 -0.165 0.000 0.840 13 A N 3.940 126.622 122.820 -0.231 0.000 2.566 13 A HA 0.396 4.716 4.320 0.000 0.000 0.245 13 A C 1.589 179.177 177.584 0.007 0.000 1.056 13 A CA 1.172 53.095 52.037 -0.190 0.000 0.757 13 A CB -1.255 17.529 19.000 -0.360 0.000 0.979 13 A HN 0.822 nan 8.150 nan 0.000 0.508 14 G N 1.046 109.926 108.800 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 0.287 175.233 174.900 0.077 0.000 1.061 14 G CA 0.031 45.184 45.100 0.089 0.000 0.657 14 G HN 0.911 nan 8.290 nan 0.000 0.508 15 Q N 1.117 120.923 119.800 0.010 0.000 2.310 15 Q HA 0.091 4.431 4.340 0.000 0.000 0.315 15 Q C 1.275 177.304 176.000 0.048 0.000 1.081 15 Q CA 0.942 56.708 55.803 -0.062 0.000 0.981 15 Q CB 1.075 29.642 28.738 -0.286 0.000 1.184 15 Q HN 0.657 nan 8.270 nan 0.000 0.389 16 K N 1.857 122.281 120.400 0.041 0.000 2.217 16 K HA -0.155 4.165 4.320 0.000 0.000 0.202 16 K C 0.142 176.832 176.600 0.149 0.000 1.051 16 K CA 1.190 57.533 56.287 0.092 0.000 0.952 16 K CB 0.434 32.964 32.500 0.050 0.000 0.736 16 K HN 0.735 nan 8.250 nan 0.000 0.453 17 Q N -1.505 118.338 119.800 0.073 0.000 2.617 17 Q HA 0.342 4.683 4.340 0.000 0.000 0.270 17 Q C -1.602 174.365 176.000 -0.054 0.000 0.967 17 Q CA -1.004 54.869 55.803 0.116 0.000 0.887 17 Q CB 1.638 30.441 28.738 0.108 0.000 1.516 17 Q HN -0.146 nan 8.270 nan 0.000 0.395 18 V N 1.676 121.584 119.914 -0.010 0.000 2.815 18 V HA 0.571 4.691 4.120 0.000 0.000 0.314 18 V C -0.647 175.459 176.094 0.020 0.000 1.064 18 V CA -0.593 61.656 62.300 -0.084 0.000 0.952 18 V CB 1.833 33.553 31.823 -0.173 0.000 1.020 18 V HN 0.849 nan 8.190 nan 0.000 0.439 19 Q N 2.882 122.679 119.800 -0.005 0.000 2.377 19 Q HA 0.855 5.195 4.340 0.000 0.000 0.271 19 Q C -1.586 174.418 176.000 0.006 0.000 1.077 19 Q CA -0.872 54.936 55.803 0.009 0.000 0.820 19 Q CB 2.936 31.673 28.738 -0.001 0.000 1.347 19 Q HN 0.501 nan 8.270 nan 0.000 0.444 20 L N 0.990 122.221 121.223 0.013 0.000 2.370 20 L HA 0.847 5.188 4.340 0.000 0.000 0.266 20 L C -1.480 175.401 176.870 0.018 0.000 1.002 20 L CA -0.535 54.312 54.840 0.011 0.000 0.818 20 L CB 2.216 44.280 42.059 0.008 0.000 1.325 20 L HN 0.924 nan 8.230 nan 0.000 0.418 21 A N 3.720 126.550 122.820 0.017 0.000 2.303 21 A HA 0.821 5.141 4.320 0.000 0.000 0.317 21 A C -1.214 176.391 177.584 0.035 0.000 1.149 21 A CA -0.467 51.584 52.037 0.024 0.000 0.822 21 A CB 1.100 20.111 19.000 0.019 0.000 1.131 21 A HN 0.631 nan 8.150 nan 0.000 0.493 22 V N 0.573 120.520 119.914 0.056 0.000 2.709 22 V HA 0.789 4.909 4.120 0.000 0.000 0.308 22 V C -0.075 176.060 176.094 0.068 0.000 1.062 22 V CA -0.395 61.946 62.300 0.067 0.000 0.901 22 V CB 1.652 33.553 31.823 0.130 0.000 1.003 22 V HN 1.057 nan 8.190 nan 0.000 0.425 23 T N 1.982 116.563 114.554 0.045 0.000 2.916 23 T HA 0.502 4.852 4.350 0.000 0.000 0.298 23 T C -1.212 173.510 174.700 0.036 0.000 1.031 23 T CA -0.504 61.624 62.100 0.047 0.000 0.993 23 T CB 1.582 70.470 68.868 0.034 0.000 1.045 23 T HN 0.803 nan 8.240 nan 0.000 0.454 24 N N 3.780 122.516 118.700 0.060 0.000 2.469 24 N HA 0.371 5.111 4.740 0.000 0.000 0.253 24 N C 0.562 176.120 175.510 0.081 0.000 0.970 24 N CA -0.502 52.593 53.050 0.074 0.000 0.940 24 N CB 1.036 39.608 38.487 0.141 0.000 1.128 24 N HN 0.587 nan 8.380 nan 0.000 0.503 25 N N 1.645 120.385 118.700 0.066 0.000 2.092 25 N HA -0.082 4.658 4.740 0.000 0.000 0.189 25 N C -0.669 174.887 175.510 0.076 0.000 1.040 25 N CA 0.928 54.014 53.050 0.060 0.000 0.845 25 N CB -0.309 38.205 38.487 0.045 0.000 1.017 25 N HN 0.617 nan 8.380 nan 0.000 0.426 26 D N 1.977 122.442 120.400 0.109 0.000 2.950 26 D HA -0.085 4.555 4.640 0.000 0.000 0.265 26 D C 0.672 177.016 176.300 0.073 0.000 1.405 26 D CA 0.412 54.474 54.000 0.104 0.000 0.998 26 D CB -0.142 40.757 40.800 0.165 0.000 1.154 26 D HN 0.321 nan 8.370 nan 0.000 0.586 27 E N 1.621 121.850 120.200 0.048 0.000 2.284 27 E HA -0.206 4.144 4.350 0.000 0.000 0.200 27 E C 0.193 176.806 176.600 0.022 0.000 1.008 27 E CA 0.880 57.300 56.400 0.034 0.000 0.829 27 E CB -0.136 29.579 29.700 0.025 0.000 0.744 27 E HN 0.648 nan 8.360 nan 0.000 0.491 28 N N -0.863 117.844 118.700 0.012 0.000 2.664 28 N HA 0.219 4.959 4.740 0.000 0.000 0.268 28 N C -1.660 173.820 175.510 -0.050 0.000 1.222 28 N CA -0.490 52.552 53.050 -0.013 0.000 0.805 28 N CB 1.437 39.918 38.487 -0.011 0.000 1.399 28 N HN -0.018 nan 8.380 nan 0.000 0.547 29 S N -0.060 115.585 115.700 -0.092 0.000 2.677 29 S HA 0.059 4.530 4.470 0.000 0.000 0.328 29 S C -0.774 173.633 174.600 -0.323 0.000 0.762 29 S CA -0.817 57.250 58.200 -0.223 0.000 0.740 29 S CB 0.261 63.295 63.200 -0.276 0.000 1.010 29 S HN 0.361 nan 8.310 nan 0.000 0.528 30 T N 3.349 117.734 114.554 -0.282 0.000 2.828 30 T HA 0.612 4.963 4.350 0.000 0.000 0.290 30 T C -0.794 173.680 174.700 -0.375 0.000 1.019 30 T CA 0.040 62.019 62.100 -0.203 0.000 1.031 30 T CB 0.187 69.001 68.868 -0.091 0.000 1.001 30 T HN 0.620 nan 8.240 nan 0.000 0.531 31 Y N -0.423 119.863 120.300 -0.023 0.000 2.562 31 Y HA 0.507 5.057 4.550 0.000 0.000 0.345 31 Y C -0.545 175.296 175.900 -0.098 0.000 1.045 31 Y CA -1.171 56.898 58.100 -0.052 0.000 1.028 31 Y CB 1.702 40.128 38.460 -0.056 0.000 1.297 31 Y HN 0.343 nan 8.280 nan 0.000 0.463 32 L N 4.330 125.606 121.223 0.088 0.000 2.287 32 L HA 0.444 4.784 4.340 0.000 0.000 0.287 32 L C -1.067 175.703 176.870 -0.167 0.000 1.022 32 L CA -0.766 54.036 54.840 -0.063 0.000 0.814 32 L CB 0.832 42.880 42.059 -0.018 0.000 1.217 32 L HN 0.431 nan 8.230 nan 0.000 0.420 33 I N 3.806 124.092 120.570 -0.473 0.000 2.331 33 I HA 0.295 4.465 4.170 0.000 0.000 0.292 33 I C -0.036 175.893 176.117 -0.313 0.000 0.998 33 I CA -0.077 60.898 61.300 -0.543 0.000 1.267 33 I CB 1.231 38.520 38.000 -1.186 0.000 1.386 33 I HN 0.678 nan 8.210 nan 0.000 0.476 34 Q N 4.414 124.177 119.800 -0.061 0.000 2.309 34 Q HA 0.503 4.843 4.340 0.000 0.000 0.270 34 Q C -1.285 174.864 176.000 0.248 0.000 1.023 34 Q CA -0.292 55.578 55.803 0.112 0.000 0.758 34 Q CB 1.735 30.558 28.738 0.141 0.000 1.247 34 Q HN 0.744 nan 8.270 nan 0.000 0.455 35 S N 2.898 118.759 115.700 0.268 0.000 2.568 35 S HA 0.836 5.306 4.470 0.000 0.000 0.302 35 S C -1.336 173.501 174.600 0.395 0.000 1.082 35 S CA -0.679 57.656 58.200 0.224 0.000 1.009 35 S CB 0.951 64.224 63.200 0.121 0.000 1.069 35 S HN 0.671 nan 8.310 nan 0.000 0.500 36 W N -0.524 120.814 121.300 0.064 0.000 2.937 36 W HA 0.757 5.417 4.660 0.000 0.000 0.360 36 W C -2.649 173.923 176.519 0.090 0.000 1.215 36 W CA -1.038 56.351 57.345 0.073 0.000 1.183 36 W CB 0.416 29.914 29.460 0.062 0.000 1.458 36 W HN 0.429 nan 8.180 nan 0.000 0.574 37 V N 1.976 122.045 119.914 0.259 0.000 2.525 37 V HA 0.371 4.491 4.120 0.000 0.000 0.299 37 V C -0.485 175.840 176.094 0.385 0.000 1.034 37 V CA -0.835 61.572 62.300 0.178 0.000 0.863 37 V CB 1.286 33.206 31.823 0.162 0.000 0.999 37 V HN 0.614 nan 8.190 nan 0.000 0.423 38 E N 2.831 123.251 120.200 0.367 0.000 2.227 38 E HA 0.422 4.772 4.350 0.000 0.000 0.268 38 E C -0.511 176.309 176.600 0.366 0.000 0.990 38 E CA -0.744 55.884 56.400 0.381 0.000 0.856 38 E CB 1.446 31.353 29.700 0.345 0.000 1.159 38 E HN 0.841 nan 8.360 nan 0.000 0.401 39 N N 0.228 119.065 118.700 0.228 0.000 2.418 39 N HA 0.161 4.901 4.740 0.000 0.000 0.283 39 N C 0.637 176.119 175.510 -0.047 0.000 1.267 39 N CA 0.031 53.028 53.050 -0.087 0.000 0.975 39 N CB 0.051 38.451 38.487 -0.145 0.000 1.167 39 N HN 0.450 nan 8.380 nan 0.000 0.581 40 A N -0.691 121.983 122.820 -0.242 0.000 1.948 40 A HA -0.193 4.128 4.320 0.000 0.000 0.220 40 A C 1.264 178.885 177.584 0.062 0.000 1.177 40 A CA 1.783 53.810 52.037 -0.017 0.000 0.636 40 A CB -0.840 18.105 19.000 -0.091 0.000 0.815 40 A HN 0.740 nan 8.150 nan 0.000 0.449 41 D N -1.438 118.967 120.400 0.008 0.000 2.363 41 D HA 0.216 4.856 4.640 0.000 0.000 0.226 41 D C 1.402 177.711 176.300 0.014 0.000 1.020 41 D CA 1.094 55.102 54.000 0.013 0.000 0.892 41 D CB 0.031 40.834 40.800 0.004 0.000 0.900 41 D HN 0.650 nan 8.370 nan 0.000 0.531 42 G N 0.983 109.806 108.800 0.039 0.000 2.176 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 42 G C 0.477 175.423 174.900 0.076 0.000 0.979 42 G CA 0.434 45.555 45.100 0.034 0.000 0.641 42 G HN 0.435 nan 8.290 nan 0.000 0.530 43 V N -0.685 119.274 119.914 0.075 0.000 2.567 43 V HA 0.773 4.893 4.120 0.000 0.000 0.289 43 V C 0.497 176.668 176.094 0.129 0.000 1.049 43 V CA -0.803 61.544 62.300 0.077 0.000 0.969 43 V CB 1.232 33.083 31.823 0.046 0.000 0.995 43 V HN 0.216 nan 8.190 nan 0.000 0.471 44 K N 4.893 125.362 120.400 0.115 0.000 2.121 44 K HA 0.234 4.554 4.320 0.000 0.000 0.235 44 K C -0.253 176.416 176.600 0.115 0.000 1.200 44 K CA -0.067 56.310 56.287 0.150 0.000 1.115 44 K CB -0.597 31.939 32.500 0.059 0.000 1.474 44 K HN 0.968 nan 8.250 nan 0.000 0.295 45 D N -0.687 119.799 120.400 0.144 0.000 2.478 45 D HA 0.166 4.806 4.640 0.000 0.000 0.269 45 D C 0.975 177.340 176.300 0.108 0.000 1.232 45 D CA -0.882 53.180 54.000 0.104 0.000 1.059 45 D CB 0.440 41.306 40.800 0.109 0.000 1.104 45 D HN 0.178 nan 8.370 nan 0.000 0.566 46 G N -1.497 107.334 108.800 0.051 0.000 3.605 46 G HA2 0.020 3.981 3.960 0.000 0.000 0.277 46 G HA3 0.020 3.981 3.960 0.000 0.000 0.277 46 G C 1.089 175.947 174.900 -0.071 0.000 1.093 46 G CA -0.399 44.712 45.100 0.017 0.000 0.821 46 G HN 0.136 nan 8.290 nan 0.000 0.532 47 R N -0.032 120.429 120.500 -0.064 0.000 2.133 47 R HA -0.010 4.330 4.340 0.000 0.000 0.247 47 R C -0.210 175.580 176.300 -0.849 0.000 1.151 47 R CA 1.048 56.931 56.100 -0.360 0.000 0.971 47 R CB -0.276 29.949 30.300 -0.125 0.000 0.866 47 R HN 0.379 nan 8.270 nan 0.000 0.447 48 F N -1.504 118.325 119.950 -0.202 0.000 2.565 48 F HA 0.503 5.030 4.527 0.001 0.000 0.313 48 F C -0.404 175.347 175.800 -0.083 0.000 1.091 48 F CA -1.042 56.816 58.000 -0.237 0.000 0.915 48 F CB 1.710 40.490 39.000 -0.368 0.000 1.208 48 F HN -0.302 nan 8.300 nan 0.000 0.453 49 I N 2.803 123.427 120.570 0.090 0.000 2.545 49 I HA 0.561 4.731 4.170 0.000 0.000 0.292 49 I C -1.163 175.026 176.117 0.121 0.000 1.040 49 I CA -1.044 60.316 61.300 0.100 0.000 1.068 49 I CB 2.178 40.208 38.000 0.051 0.000 1.251 49 I HN 0.179 nan 8.210 nan 0.000 0.424 50 V N 3.509 123.503 119.914 0.133 0.000 2.581 50 V HA 0.687 4.807 4.120 0.000 0.000 0.303 50 V C -0.027 176.143 176.094 0.127 0.000 1.041 50 V CA -0.444 61.933 62.300 0.128 0.000 0.907 50 V CB 1.934 33.836 31.823 0.133 0.000 0.994 50 V HN 0.883 nan 8.190 nan 0.000 0.442 51 T N 2.073 116.690 114.554 0.104 0.000 2.909 51 T HA 0.630 4.980 4.350 0.000 0.000 0.299 51 T C -3.139 171.585 174.700 0.041 0.000 1.073 51 T CA -2.132 60.020 62.100 0.087 0.000 0.999 51 T CB 2.379 71.278 68.868 0.052 0.000 1.098 51 T HN 0.463 nan 8.240 nan 0.000 0.477 52 P HA 0.268 nan 4.420 nan 0.000 0.280 52 P C -1.865 175.597 177.300 0.270 0.000 1.244 52 P CA -1.673 61.496 63.100 0.116 0.000 0.784 52 P CB 0.741 32.481 31.700 0.067 0.000 0.913 53 P HA -0.055 nan 4.420 nan 0.000 0.221 53 P C 0.166 177.594 177.300 0.213 0.000 1.145 53 P CA 1.151 64.371 63.100 0.200 0.000 0.795 53 P CB 0.348 32.132 31.700 0.140 0.000 0.775 54 L N -0.354 121.020 121.223 0.253 0.000 2.614 54 L HA 0.511 4.851 4.340 0.000 0.000 0.264 54 L C -1.414 175.619 176.870 0.271 0.000 0.940 54 L CA -0.983 53.960 54.840 0.171 0.000 0.903 54 L CB 1.267 43.385 42.059 0.099 0.000 1.306 54 L HN -0.057 nan 8.230 nan 0.000 0.410 55 F N 3.016 123.003 119.950 0.061 0.000 2.713 55 F HA 0.961 5.488 4.527 0.000 0.000 0.311 55 F C -1.010 174.828 175.800 0.065 0.000 1.141 55 F CA -0.622 57.411 58.000 0.055 0.000 0.939 55 F CB 0.916 39.946 39.000 0.049 0.000 1.325 55 F HN 0.615 nan 8.300 nan 0.000 0.453 56 A N 2.512 125.457 122.820 0.208 0.000 2.312 56 A HA 0.845 5.165 4.320 0.000 0.000 0.328 56 A C -0.863 176.852 177.584 0.219 0.000 1.158 56 A CA -0.838 51.265 52.037 0.110 0.000 0.821 56 A CB 1.016 20.071 19.000 0.092 0.000 1.170 56 A HN 0.788 nan 8.150 nan 0.000 0.490 57 M N 2.538 122.228 119.600 0.150 0.000 2.053 57 M HA 0.296 4.776 4.480 0.000 0.000 0.297 57 M C -0.550 175.833 176.300 0.138 0.000 0.921 57 M CA -0.173 55.240 55.300 0.188 0.000 0.918 57 M CB 1.633 34.355 32.600 0.203 0.000 1.499 57 M HN 0.728 nan 8.290 nan 0.000 0.422 58 K N 2.486 122.948 120.400 0.103 0.000 2.253 58 K HA 0.570 4.890 4.320 0.000 0.000 0.277 58 K C 0.510 177.145 176.600 0.059 0.000 1.053 58 K CA 0.342 56.664 56.287 0.059 0.000 0.892 58 K CB 1.040 33.565 32.500 0.042 0.000 1.102 58 K HN 0.869 nan 8.250 nan 0.000 0.469 59 G N 3.249 112.077 108.800 0.047 0.000 2.682 59 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 59 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 59 G C -0.931 174.013 174.900 0.073 0.000 1.333 59 G CA -0.588 44.541 45.100 0.049 0.000 0.904 59 G HN 0.680 nan 8.290 nan 0.000 0.569 60 K N 1.029 121.465 120.400 0.060 0.000 2.366 60 K HA 0.209 4.530 4.320 0.000 0.000 0.279 60 K C 0.511 177.146 176.600 0.060 0.000 1.098 60 K CA 0.631 56.954 56.287 0.060 0.000 1.087 60 K CB 0.398 32.925 32.500 0.045 0.000 0.901 60 K HN 0.457 nan 8.250 nan 0.000 0.463 61 K N 1.826 122.270 120.400 0.073 0.000 2.469 61 K HA 0.345 4.665 4.320 0.000 0.000 0.268 61 K C -1.186 175.458 176.600 0.074 0.000 1.027 61 K CA -0.703 55.628 56.287 0.073 0.000 0.893 61 K CB 2.318 34.875 32.500 0.095 0.000 1.460 61 K HN 0.423 nan 8.250 nan 0.000 0.449 62 E N 1.438 121.677 120.200 0.066 0.000 2.304 62 E HA 0.347 4.697 4.350 0.000 0.000 0.277 62 E C -1.666 174.964 176.600 0.050 0.000 0.898 62 E CA -0.367 56.068 56.400 0.059 0.000 0.764 62 E CB 1.799 31.522 29.700 0.038 0.000 1.216 62 E HN 0.664 nan 8.360 nan 0.000 0.419 63 N N 0.163 118.896 118.700 0.056 0.000 2.774 63 N HA 0.500 5.240 4.740 0.000 0.000 0.264 63 N C -1.633 173.868 175.510 -0.015 0.000 1.415 63 N CA -0.545 52.504 53.050 -0.002 0.000 0.815 63 N CB 1.945 40.407 38.487 -0.042 0.000 1.514 63 N HN 0.131 nan 8.380 nan 0.000 0.523 64 T N 0.850 115.356 114.554 -0.080 0.000 2.807 64 T HA 0.487 4.838 4.350 0.000 0.000 0.279 64 T C -0.612 174.042 174.700 -0.077 0.000 0.993 64 T CA -0.546 61.522 62.100 -0.053 0.000 0.970 64 T CB 0.490 69.332 68.868 -0.044 0.000 0.950 64 T HN 0.139 nan 8.240 nan 0.000 0.441 65 L N 3.550 124.768 121.223 -0.007 0.000 2.307 65 L HA 0.573 4.913 4.340 0.000 0.000 0.282 65 L C 0.441 177.324 176.870 0.023 0.000 1.051 65 L CA -0.761 54.093 54.840 0.023 0.000 0.804 65 L CB 1.083 43.193 42.059 0.085 0.000 1.197 65 L HN 0.412 nan 8.230 nan 0.000 0.431 66 R N 3.417 123.937 120.500 0.033 0.000 2.393 66 R HA 0.527 4.867 4.340 0.000 0.000 0.315 66 R C -1.232 175.127 176.300 0.098 0.000 0.952 66 R CA -0.819 55.312 56.100 0.053 0.000 0.842 66 R CB 1.920 32.241 30.300 0.035 0.000 1.163 66 R HN 0.374 nan 8.270 nan 0.000 0.450 67 I N 4.530 125.187 120.570 0.145 0.000 2.304 67 I HA 0.219 4.389 4.170 0.000 0.000 0.291 67 I C -0.230 176.086 176.117 0.331 0.000 1.018 67 I CA -0.045 61.383 61.300 0.213 0.000 1.260 67 I CB 0.907 39.041 38.000 0.223 0.000 1.390 67 I HN 0.329 nan 8.210 nan 0.000 0.475 68 L N 5.018 126.377 121.223 0.226 0.000 2.309 68 L HA 0.433 4.773 4.340 0.000 0.000 0.282 68 L C -0.053 176.852 176.870 0.059 0.000 1.036 68 L CA -0.906 54.050 54.840 0.192 0.000 0.806 68 L CB 1.215 43.333 42.059 0.098 0.000 1.220 68 L HN 0.462 nan 8.230 nan 0.000 0.429 69 D N 2.014 122.431 120.400 0.029 0.000 2.338 69 D HA 0.262 4.902 4.640 0.000 0.000 0.255 69 D C 0.462 176.563 176.300 -0.331 0.000 1.237 69 D CA 0.022 53.818 54.000 -0.340 0.000 0.883 69 D CB 1.850 42.645 40.800 -0.008 0.000 1.087 69 D HN 0.629 nan 8.370 nan 0.000 0.485 70 A N 3.238 125.739 122.820 -0.531 0.000 2.063 70 A HA 0.049 4.369 4.320 0.000 0.000 0.211 70 A C 1.355 178.728 177.584 -0.351 0.000 1.177 70 A CA 0.112 51.951 52.037 -0.329 0.000 0.759 70 A CB -0.136 18.704 19.000 -0.267 0.000 0.857 70 A HN 0.517 nan 8.150 nan 0.000 0.468 71 T N 1.752 115.963 114.554 -0.571 0.000 2.759 71 T HA 0.025 4.375 4.350 0.000 0.000 0.273 71 T C -0.000 174.527 174.700 -0.288 0.000 0.938 71 T CA -0.170 61.658 62.100 -0.453 0.000 1.197 71 T CB -1.351 67.127 68.868 -0.651 0.000 0.887 71 T HN 0.437 nan 8.240 nan 0.000 0.540 72 N N 5.397 123.995 118.700 -0.171 0.000 2.874 72 N HA -0.026 4.714 4.740 0.000 0.000 0.316 72 N C 0.102 175.576 175.510 -0.061 0.000 1.205 72 N CA -0.451 52.545 53.050 -0.091 0.000 1.180 72 N CB -0.292 38.158 38.487 -0.062 0.000 1.450 72 N HN 0.675 nan 8.380 nan 0.000 0.528 73 N N 0.686 119.355 118.700 -0.051 0.000 2.701 73 N HA -0.246 4.494 4.740 0.000 0.000 0.250 73 N C -0.189 175.313 175.510 -0.014 0.000 1.046 73 N CA 0.768 53.828 53.050 0.017 0.000 0.733 73 N CB -0.928 37.599 38.487 0.067 0.000 0.973 73 N HN 0.639 nan 8.380 nan 0.000 0.541 74 Q N -0.588 119.167 119.800 -0.075 0.000 2.280 74 Q HA 0.263 4.603 4.340 0.000 0.000 0.202 74 Q C 0.092 176.070 176.000 -0.037 0.000 0.903 74 Q CA 0.237 56.011 55.803 -0.048 0.000 0.948 74 Q CB 0.479 29.181 28.738 -0.061 0.000 1.058 74 Q HN 0.518 nan 8.270 nan 0.000 0.493 75 L N 0.542 121.733 121.223 -0.052 0.000 2.352 75 L HA 0.473 4.813 4.340 0.000 0.000 0.269 75 L C -2.189 174.738 176.870 0.095 0.000 1.034 75 L CA -2.593 52.246 54.840 -0.002 0.000 0.806 75 L CB 0.707 42.684 42.059 -0.136 0.000 1.244 75 L HN -0.176 nan 8.230 nan 0.000 0.447 76 P HA -0.013 nan 4.420 nan 0.000 0.264 76 P C -0.404 176.990 177.300 0.157 0.000 1.183 76 P CA -0.007 63.160 63.100 0.111 0.000 0.763 76 P CB 0.440 32.199 31.700 0.097 0.000 0.807 77 Q N 1.647 121.510 119.800 0.106 0.000 2.282 77 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 77 Q C 0.561 176.581 176.000 0.032 0.000 0.878 77 Q CA 0.540 56.401 55.803 0.095 0.000 0.944 77 Q CB 0.239 29.023 28.738 0.078 0.000 1.100 77 Q HN 0.587 nan 8.270 nan 0.000 0.509 78 D N 0.041 120.450 120.400 0.015 0.000 2.367 78 D HA -0.013 4.627 4.640 0.000 0.000 0.207 78 D C 0.732 176.986 176.300 -0.077 0.000 1.034 78 D CA 0.146 54.129 54.000 -0.029 0.000 0.861 78 D CB 0.440 41.226 40.800 -0.023 0.000 0.943 78 D HN 0.170 nan 8.370 nan 0.000 0.515 79 R N -0.445 120.024 120.500 -0.052 0.000 2.781 79 R HA 0.511 4.851 4.340 0.000 0.000 0.269 79 R C -0.960 175.331 176.300 -0.015 0.000 1.025 79 R CA -0.849 55.188 56.100 -0.105 0.000 0.914 79 R CB 1.244 31.492 30.300 -0.087 0.000 1.236 79 R HN -0.208 nan 8.270 nan 0.000 0.465 80 E N 0.812 120.995 120.200 -0.027 0.000 2.374 80 E HA 0.262 4.612 4.350 0.000 0.000 0.260 80 E C -0.663 176.164 176.600 0.378 0.000 1.101 80 E CA -0.455 56.046 56.400 0.168 0.000 0.907 80 E CB 1.376 31.170 29.700 0.157 0.000 1.014 80 E HN 0.396 nan 8.360 nan 0.000 0.427 81 S N 1.437 117.431 115.700 0.490 0.000 2.473 81 S HA 0.283 4.753 4.470 0.000 0.000 0.307 81 S C -0.836 173.985 174.600 0.368 0.000 1.094 81 S CA -0.768 57.707 58.200 0.459 0.000 1.070 81 S CB 0.932 64.442 63.200 0.517 0.000 1.019 81 S HN 0.324 nan 8.310 nan 0.000 0.480 82 L N 3.910 125.137 121.223 0.006 0.000 2.331 82 L HA 0.669 5.009 4.340 0.000 0.000 0.278 82 L C -1.480 175.043 176.870 -0.579 0.000 1.106 82 L CA 0.362 54.936 54.840 -0.443 0.000 0.824 82 L CB -0.461 41.111 42.059 -0.811 0.000 1.142 82 L HN 0.546 nan 8.230 nan 0.000 0.443 83 F N 3.072 122.673 119.950 -0.582 0.000 2.629 83 F HA 0.566 5.094 4.527 0.000 0.000 0.316 83 F C -1.188 174.173 175.800 -0.731 0.000 1.081 83 F CA -0.278 57.463 58.000 -0.431 0.000 0.954 83 F CB 1.560 40.357 39.000 -0.340 0.000 1.337 83 F HN 0.380 nan 8.300 nan 0.000 0.474 84 W N 2.568 123.857 121.300 -0.019 0.000 2.619 84 W HA 0.646 5.306 4.660 -0.000 0.000 0.327 84 W C -0.746 175.675 176.519 -0.162 0.000 1.027 84 W CA -0.700 56.569 57.345 -0.126 0.000 1.233 84 W CB 1.824 31.213 29.460 -0.118 0.000 1.370 84 W HN 0.196 nan 8.180 nan 0.000 0.453 85 M N 4.232 123.812 119.600 -0.033 0.000 2.144 85 M HA 0.408 4.888 4.480 0.000 0.000 0.356 85 M C -1.287 174.858 176.300 -0.259 0.000 1.217 85 M CA 0.153 55.356 55.300 -0.162 0.000 1.087 85 M CB 0.284 32.788 32.600 -0.161 0.000 1.609 85 M HN 0.392 nan 8.290 nan 0.000 0.467 86 N N 3.203 121.569 118.700 -0.556 0.000 2.314 86 N HA 0.691 5.431 4.740 0.000 0.000 0.294 86 N C -1.819 173.283 175.510 -0.679 0.000 1.029 86 N CA -0.637 51.924 53.050 -0.816 0.000 0.845 86 N CB 2.356 39.806 38.487 -1.728 0.000 1.321 86 N HN 0.441 nan 8.380 nan 0.000 0.481 87 V N 1.706 121.387 119.914 -0.389 0.000 2.447 87 V HA 0.357 4.477 4.120 0.000 0.000 0.292 87 V C -0.342 175.675 176.094 -0.129 0.000 1.021 87 V CA -0.784 61.402 62.300 -0.191 0.000 0.850 87 V CB 1.363 33.121 31.823 -0.108 0.000 1.005 87 V HN 0.566 nan 8.190 nan 0.000 0.426 88 K N 3.636 124.021 120.400 -0.023 0.000 2.156 88 K HA 0.807 5.127 4.320 0.000 0.000 0.271 88 K C -0.214 176.366 176.600 -0.034 0.000 0.995 88 K CA -0.420 55.891 56.287 0.041 0.000 0.890 88 K CB 1.599 34.242 32.500 0.239 0.000 1.073 88 K HN 0.772 nan 8.250 nan 0.000 0.454 89 A N 6.186 128.958 122.820 -0.080 0.000 2.322 89 A HA 0.396 4.716 4.320 0.000 0.000 0.327 89 A C -0.485 177.110 177.584 0.020 0.000 1.394 89 A CA -0.775 51.166 52.037 -0.160 0.000 0.921 89 A CB -0.094 18.622 19.000 -0.473 0.000 1.153 89 A HN 0.780 nan 8.150 nan 0.000 0.523 90 I N 5.755 126.383 120.570 0.097 0.000 2.337 90 I HA 0.228 4.398 4.170 0.000 0.000 0.291 90 I C -1.503 174.750 176.117 0.228 0.000 1.046 90 I CA -1.701 59.679 61.300 0.133 0.000 1.324 90 I CB 1.465 39.504 38.000 0.064 0.000 1.409 90 I HN 0.543 nan 8.210 nan 0.000 0.494 91 P HA 0.173 nan 4.420 nan 0.000 0.333 91 P C -0.717 176.577 177.300 -0.009 0.000 1.343 91 P CA -0.223 62.918 63.100 0.067 0.000 0.761 91 P CB 0.483 32.223 31.700 0.067 0.000 1.701 92 S N -1.794 113.876 115.700 -0.051 0.000 2.549 92 S HA 0.484 4.954 4.470 0.000 0.000 0.280 92 S C -0.082 174.500 174.600 -0.030 0.000 1.109 92 S CA -0.926 57.249 58.200 -0.041 0.000 0.905 92 S CB 1.090 64.251 63.200 -0.065 0.000 1.081 92 S HN 0.371 nan 8.310 nan 0.000 0.477 93 M N 2.676 122.264 119.600 -0.019 0.000 2.184 93 M HA 0.208 4.688 4.480 0.000 0.000 0.351 93 M C -1.219 175.070 176.300 -0.018 0.000 1.395 93 M CA 0.079 55.370 55.300 -0.014 0.000 1.117 93 M CB -0.337 32.257 32.600 -0.009 0.000 1.708 93 M HN 0.707 nan 8.290 nan 0.000 0.468 94 D N 5.145 125.535 120.400 -0.017 0.000 2.371 94 D HA 0.087 4.727 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 0.185 54.175 54.000 -0.017 0.000 0.881 94 D CB 0.734 41.525 40.800 -0.015 0.000 1.143 94 D HN 0.374 nan 8.370 nan 0.000 0.473 95 K N 0.417 120.810 120.400 -0.012 0.000 2.525 95 K HA -0.014 4.306 4.320 0.000 0.000 0.192 95 K C 1.503 178.098 176.600 -0.008 0.000 1.029 95 K CA 0.140 56.422 56.287 -0.009 0.000 1.029 95 K CB 0.091 32.586 32.500 -0.009 0.000 0.814 95 K HN 0.331 nan 8.250 nan 0.000 0.503 96 S N -0.207 115.487 115.700 -0.009 0.000 2.439 96 S HA 0.051 4.522 4.470 0.000 0.000 0.224 96 S C 1.239 175.835 174.600 -0.006 0.000 1.029 96 S CA 0.249 58.444 58.200 -0.008 0.000 0.946 96 S CB 0.130 63.324 63.200 -0.009 0.000 0.797 96 S HN -0.018 nan 8.310 nan 0.000 0.504 97 K N 1.735 122.131 120.400 -0.006 0.000 2.440 97 K HA 0.361 4.681 4.320 0.000 0.000 0.206 97 K C 1.463 178.060 176.600 -0.004 0.000 1.025 97 K CA -0.295 55.989 56.287 -0.005 0.000 1.135 97 K CB -0.131 32.367 32.500 -0.004 0.000 0.856 97 K HN 0.270 nan 8.250 nan 0.000 0.502 98 L N 2.179 123.399 121.223 -0.005 0.000 2.051 98 L HA -0.165 4.175 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 2.498 57.336 54.840 -0.004 0.000 0.758 98 L CB -0.934 41.122 42.059 -0.005 0.000 0.890 98 L HN 0.247 nan 8.230 nan 0.000 0.433 99 T N -2.949 111.603 114.554 -0.003 0.000 3.273 99 T HA 0.280 4.630 4.350 0.000 0.000 0.254 99 T C 0.366 175.065 174.700 -0.002 0.000 1.002 99 T CA -0.475 61.623 62.100 -0.003 0.000 0.913 99 T CB 0.060 68.926 68.868 -0.003 0.000 1.056 99 T HN 0.400 nan 8.240 nan 0.000 0.576 100 E N 0.857 121.056 120.200 -0.002 0.000 2.320 100 E HA 0.439 4.790 4.350 0.000 0.000 0.264 100 E C -0.956 175.643 176.600 -0.001 0.000 0.923 100 E CA -1.187 55.212 56.400 -0.002 0.000 0.796 100 E CB 0.971 30.670 29.700 -0.002 0.000 1.262 100 E HN 0.056 nan 8.360 nan 0.000 0.428 101 N N 1.420 120.120 118.700 -0.001 0.000 2.406 101 N HA 0.173 4.913 4.740 0.000 0.000 0.251 101 N C -1.091 174.419 175.510 0.000 0.000 1.069 101 N CA 0.048 53.098 53.050 -0.000 0.000 0.947 101 N CB 0.823 39.310 38.487 -0.000 0.000 1.111 101 N HN 0.425 nan 8.380 nan 0.000 0.497 102 T N -0.799 113.755 114.554 0.000 0.000 2.916 102 T HA 0.704 5.055 4.350 0.000 0.000 0.292 102 T C -0.871 173.830 174.700 0.003 0.000 1.064 102 T CA -0.909 61.192 62.100 0.002 0.000 1.011 102 T CB 1.569 70.438 68.868 0.001 0.000 1.152 102 T HN 0.176 nan 8.240 nan 0.000 0.510 103 L N 0.793 122.019 121.223 0.005 0.000 2.406 103 L HA 0.587 4.927 4.340 0.000 0.000 0.272 103 L C -0.834 176.043 176.870 0.011 0.000 0.980 103 L CA -0.327 54.517 54.840 0.007 0.000 0.831 103 L CB 1.981 44.044 42.059 0.007 0.000 1.253 103 L HN 0.875 nan 8.230 nan 0.000 0.406 104 Q N 4.150 123.958 119.800 0.013 0.000 2.342 104 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 104 Q C -1.480 174.535 176.000 0.026 0.000 1.038 104 Q CA -0.770 55.045 55.803 0.020 0.000 0.832 104 Q CB 2.411 31.162 28.738 0.020 0.000 1.323 104 Q HN 0.669 nan 8.270 nan 0.000 0.448 105 L N 1.021 122.265 121.223 0.035 0.000 2.334 105 L HA 0.825 5.165 4.340 0.000 0.000 0.272 105 L C -0.581 176.320 176.870 0.051 0.000 1.020 105 L CA -0.946 53.916 54.840 0.036 0.000 0.812 105 L CB 1.790 43.868 42.059 0.032 0.000 1.264 105 L HN 0.616 nan 8.230 nan 0.000 0.439 106 A N 3.455 126.301 122.820 0.043 0.000 2.363 106 A HA 0.593 4.913 4.320 0.000 0.000 0.296 106 A C -0.540 177.059 177.584 0.025 0.000 1.237 106 A CA -0.529 51.537 52.037 0.048 0.000 0.773 106 A CB 0.482 19.514 19.000 0.053 0.000 1.153 106 A HN 0.443 nan 8.150 nan 0.000 0.473 107 I N 2.771 123.339 120.570 -0.004 0.000 2.575 107 I HA 0.330 4.501 4.170 0.000 0.000 0.285 107 I C 0.052 176.145 176.117 -0.040 0.000 1.085 107 I CA 0.096 61.378 61.300 -0.030 0.000 1.403 107 I CB 0.464 38.427 38.000 -0.062 0.000 1.409 107 I HN 0.470 nan 8.210 nan 0.000 0.557 108 I N 3.910 124.461 120.570 -0.031 0.000 2.647 108 I HA 0.292 4.462 4.170 0.000 0.000 0.295 108 I C -0.213 175.862 176.117 -0.070 0.000 1.078 108 I CA -0.429 60.844 61.300 -0.045 0.000 1.048 108 I CB 2.260 40.260 38.000 0.000 0.000 1.239 108 I HN 0.418 nan 8.210 nan 0.000 0.421 109 S N 4.560 120.199 115.700 -0.101 0.000 2.449 109 S HA 0.540 5.010 4.470 0.000 0.000 0.310 109 S C -0.500 174.032 174.600 -0.114 0.000 1.096 109 S CA -0.681 57.468 58.200 -0.085 0.000 1.095 109 S CB 1.395 64.550 63.200 -0.074 0.000 1.007 109 S HN 0.597 nan 8.310 nan 0.000 0.474 110 R N 3.723 124.181 120.500 -0.069 0.000 2.409 110 R HA 0.664 5.004 4.340 0.000 0.000 0.313 110 R C -0.904 175.452 176.300 0.094 0.000 0.953 110 R CA -0.580 55.497 56.100 -0.039 0.000 0.849 110 R CB 0.346 30.607 30.300 -0.064 0.000 1.171 110 R HN 0.788 nan 8.270 nan 0.000 0.458 111 I N -0.243 120.376 120.570 0.081 0.000 2.892 111 I HA 0.537 4.708 4.170 0.000 0.000 0.306 111 I C -0.790 175.250 176.117 -0.128 0.000 1.078 111 I CA -1.480 59.846 61.300 0.045 0.000 1.032 111 I CB 2.341 40.310 38.000 -0.052 0.000 1.229 111 I HN 0.446 nan 8.210 nan 0.000 0.435 112 K N 3.086 123.225 120.400 -0.435 0.000 2.355 112 K HA 0.431 4.751 4.320 0.000 0.000 0.270 112 K C -0.953 175.183 176.600 -0.773 0.000 1.003 112 K CA -0.437 55.247 56.287 -1.006 0.000 0.957 112 K CB 0.912 32.694 32.500 -1.197 0.000 0.939 112 K HN 0.440 nan 8.250 nan 0.000 0.482 113 L N 3.507 124.225 121.223 -0.843 0.000 2.404 113 L HA 0.345 4.685 4.340 0.000 0.000 0.272 113 L C -1.834 174.697 176.870 -0.566 0.000 0.980 113 L CA -0.549 53.950 54.840 -0.569 0.000 0.836 113 L CB 0.715 42.501 42.059 -0.455 0.000 1.238 113 L HN 0.494 nan 8.230 nan 0.000 0.408 114 Y N 4.268 124.467 120.300 -0.169 0.000 2.330 114 Y HA 0.380 4.931 4.550 0.000 0.000 0.336 114 Y C -0.808 175.122 175.900 0.050 0.000 1.036 114 Y CA -0.438 57.630 58.100 -0.054 0.000 1.125 114 Y CB 1.553 39.997 38.460 -0.028 0.000 1.194 114 Y HN 0.581 nan 8.280 nan 0.000 0.469 115 Y N 4.744 125.158 120.300 0.190 0.000 2.425 115 Y HA 0.360 4.910 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 -1.097 57.116 58.100 0.189 0.000 1.190 115 Y CB 0.392 38.995 38.460 0.239 0.000 1.136 115 Y HN 0.562 nan 8.280 nan 0.000 0.517 116 R N 8.500 128.901 120.500 -0.165 0.000 2.247 116 R HA 0.411 4.751 4.340 0.000 0.000 0.329 116 R C -2.837 173.272 176.300 -0.318 0.000 1.014 116 R CA -2.150 53.849 56.100 -0.168 0.000 0.907 116 R CB 0.623 30.891 30.300 -0.053 0.000 1.146 116 R HN 0.442 nan 8.270 nan 0.000 0.499 117 P HA -0.075 nan 4.420 nan 0.000 0.256 117 P C -0.878 176.337 177.300 -0.142 0.000 1.189 117 P CA 0.373 63.346 63.100 -0.210 0.000 0.808 117 P CB 0.738 32.395 31.700 -0.071 0.000 0.793 118 A N 4.305 127.048 122.820 -0.129 0.000 2.655 118 A HA 0.230 4.550 4.320 0.000 0.000 0.297 118 A C 0.979 178.540 177.584 -0.039 0.000 1.461 118 A CA 0.580 52.575 52.037 -0.070 0.000 1.146 118 A CB -0.849 18.115 19.000 -0.061 0.000 1.108 118 A HN 0.462 nan 8.150 nan 0.000 0.550 119 K N 1.165 121.546 120.400 -0.032 0.000 2.595 119 K HA 0.087 4.407 4.320 0.000 0.000 0.113 119 K C -0.886 175.703 176.600 -0.018 0.000 1.480 119 K CA 0.072 56.348 56.287 -0.017 0.000 1.012 119 K CB -1.038 31.454 32.500 -0.013 0.000 1.477 119 K HN 0.566 nan 8.250 nan 0.000 0.347 120 L N 0.537 121.746 121.223 -0.022 0.000 2.357 120 L HA 0.612 4.952 4.340 0.000 0.000 0.273 120 L C 1.523 178.409 176.870 0.026 0.000 1.080 120 L CA -0.173 54.654 54.840 -0.021 0.000 0.803 120 L CB 1.318 43.326 42.059 -0.084 0.000 1.174 120 L HN 0.129 nan 8.230 nan 0.000 0.443 121 A N 2.728 125.564 122.820 0.028 0.000 1.823 121 A HA -0.012 4.308 4.320 0.000 0.000 0.214 121 A C 0.829 178.456 177.584 0.070 0.000 1.225 121 A CA 0.424 52.485 52.037 0.039 0.000 0.604 121 A CB -0.467 18.549 19.000 0.026 0.000 0.878 121 A HN 0.549 nan 8.150 nan 0.000 0.450 122 L N 3.183 124.463 121.223 0.094 0.000 2.745 122 L HA 0.156 4.496 4.340 0.000 0.000 0.273 122 L C -2.227 174.736 176.870 0.154 0.000 1.156 122 L CA -1.920 52.989 54.840 0.116 0.000 0.982 122 L CB -0.430 41.713 42.059 0.141 0.000 1.295 122 L HN 0.184 nan 8.230 nan 0.000 0.483 123 P HA 0.137 nan 4.420 nan 0.000 0.271 123 P C -2.184 175.000 177.300 -0.193 0.000 1.220 123 P CA -1.331 61.766 63.100 -0.004 0.000 0.768 123 P CB 0.422 32.117 31.700 -0.008 0.000 0.848 124 P HA -0.293 nan 4.420 nan 0.000 0.222 124 P C 0.978 178.039 177.300 -0.398 0.000 1.155 124 P CA 2.142 64.791 63.100 -0.751 0.000 0.890 124 P CB -0.319 31.081 31.700 -0.500 0.000 0.790 125 D N -0.135 120.145 120.400 -0.200 0.000 2.149 125 D HA -0.214 4.426 4.640 0.000 0.000 0.198 125 D C 1.863 178.106 176.300 -0.097 0.000 0.990 125 D CA 0.944 54.881 54.000 -0.105 0.000 0.839 125 D CB -1.311 39.462 40.800 -0.046 0.000 0.948 125 D HN 0.271 nan 8.370 nan 0.000 0.460 126 Q N -0.465 119.270 119.800 -0.108 0.000 2.244 126 Q HA 0.387 4.727 4.340 0.000 0.000 0.239 126 Q C 0.708 176.662 176.000 -0.076 0.000 0.890 126 Q CA -0.112 55.652 55.803 -0.065 0.000 0.964 126 Q CB 0.096 28.812 28.738 -0.037 0.000 1.076 126 Q HN 0.439 nan 8.270 nan 0.000 0.447 127 A N -0.584 122.161 122.820 -0.125 0.000 1.970 127 A HA 0.274 4.594 4.320 0.000 0.000 0.204 127 A C 2.043 179.605 177.584 -0.036 0.000 1.325 127 A CA 0.746 52.718 52.037 -0.108 0.000 0.767 127 A CB -0.454 18.398 19.000 -0.247 0.000 0.949 127 A HN 0.490 nan 8.150 nan 0.000 0.481 128 A N 1.088 123.903 122.820 -0.009 0.000 1.917 128 A HA -0.246 4.074 4.320 0.000 0.000 0.219 128 A C 1.783 179.464 177.584 0.162 0.000 1.182 128 A CA 2.004 54.094 52.037 0.088 0.000 0.633 128 A CB -0.733 18.359 19.000 0.154 0.000 0.819 128 A HN 0.671 nan 8.150 nan 0.000 0.448 129 E N 0.127 120.398 120.200 0.119 0.000 2.085 129 E HA -0.192 4.158 4.350 0.000 0.000 0.194 129 E C 1.448 178.116 176.600 0.114 0.000 0.994 129 E CA 1.179 57.658 56.400 0.132 0.000 0.801 129 E CB -0.215 29.526 29.700 0.069 0.000 0.743 129 E HN 0.373 nan 8.360 nan 0.000 0.453 130 K N 0.803 121.236 120.400 0.055 0.000 2.585 130 K HA -0.051 4.269 4.320 0.000 0.000 0.194 130 K C 0.449 177.048 176.600 -0.001 0.000 1.037 130 K CA 0.180 56.483 56.287 0.027 0.000 0.964 130 K CB -0.453 32.050 32.500 0.007 0.000 0.787 130 K HN 0.132 nan 8.250 nan 0.000 0.488 131 L N 2.270 123.492 121.223 -0.002 0.000 2.407 131 L HA 0.036 4.376 4.340 0.000 0.000 0.282 131 L C 0.234 177.058 176.870 -0.077 0.000 1.110 131 L CA 0.266 55.020 54.840 -0.144 0.000 0.863 131 L CB 0.062 41.927 42.059 -0.323 0.000 1.207 131 L HN -0.007 nan 8.230 nan 0.000 0.454 132 R N 3.431 123.842 120.500 -0.149 0.000 2.603 132 R HA 0.717 5.057 4.340 0.000 0.000 0.231 132 R C -0.840 175.321 176.300 -0.233 0.000 1.263 132 R CA -0.595 55.517 56.100 0.020 0.000 1.102 132 R CB 0.704 31.020 30.300 0.026 0.000 1.527 132 R HN 0.413 nan 8.270 nan 0.000 0.554 133 F N -1.292 118.654 119.950 -0.006 0.000 3.084 133 F HA 0.543 5.071 4.527 0.001 0.000 0.336 133 F C -0.496 175.302 175.800 -0.003 0.000 1.230 133 F CA -0.857 57.138 58.000 -0.009 0.000 0.993 133 F CB 1.190 40.195 39.000 0.008 0.000 1.496 133 F HN 0.194 nan 8.300 nan 0.000 0.522 134 R N 1.392 122.041 120.500 0.249 0.000 3.025 134 R HA 0.245 4.586 4.340 0.000 0.000 0.235 134 R C -1.984 174.389 176.300 0.121 0.000 1.493 134 R CA -0.576 55.600 56.100 0.127 0.000 0.923 134 R CB 0.616 30.955 30.300 0.065 0.000 1.467 134 R HN 0.768 nan 8.270 nan 0.000 0.395 135 R N 1.748 122.311 120.500 0.105 0.000 2.229 135 R HA 0.535 4.875 4.340 0.000 0.000 0.332 135 R C -0.701 175.627 176.300 0.046 0.000 0.989 135 R CA -0.440 55.705 56.100 0.075 0.000 0.842 135 R CB 1.827 32.157 30.300 0.051 0.000 1.119 135 R HN 0.207 nan 8.270 nan 0.000 0.456 136 S N 1.719 117.444 115.700 0.041 0.000 2.301 136 S HA 0.524 4.994 4.470 0.000 0.000 0.245 136 S C 0.827 175.441 174.600 0.023 0.000 1.191 136 S CA -0.198 58.019 58.200 0.028 0.000 1.032 136 S CB 0.522 63.738 63.200 0.026 0.000 1.104 136 S HN 0.771 nan 8.310 nan 0.000 0.453 137 A N 0.394 123.226 122.820 0.020 0.000 2.538 137 A HA 0.375 4.695 4.320 0.000 0.000 0.269 137 A C 0.508 178.102 177.584 0.017 0.000 1.231 137 A CA 0.154 52.201 52.037 0.016 0.000 0.948 137 A CB -0.576 18.431 19.000 0.013 0.000 1.110 137 A HN 0.754 nan 8.150 nan 0.000 0.529 138 N N -3.352 115.360 118.700 0.021 0.000 1.890 138 N HA -0.009 4.731 4.740 0.000 0.000 0.250 138 N C -0.415 175.111 175.510 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 38.484 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 0.029 0.000 2.060 139 S HA 0.339 4.809 4.470 0.000 0.000 0.156 139 S C -0.779 173.848 174.600 0.045 0.000 1.690 139 S CA -0.690 57.530 58.200 0.032 0.000 1.238 139 S CB 0.389 63.603 63.200 0.024 0.000 1.150 139 S HN 0.360 nan 8.310 nan 0.000 0.437 140 L N 2.853 124.113 121.223 0.062 0.000 2.360 140 L HA 0.328 4.668 4.340 0.000 0.000 0.276 140 L C -0.494 176.427 176.870 0.085 0.000 1.121 140 L CA 0.421 55.321 54.840 0.100 0.000 0.845 140 L CB 0.664 42.802 42.059 0.132 0.000 1.143 140 L HN 0.316 nan 8.230 nan 0.000 0.452 141 T N 6.238 120.836 114.554 0.074 0.000 3.053 141 T HA 0.319 4.669 4.350 0.000 0.000 0.363 141 T C 0.055 174.702 174.700 -0.088 0.000 1.239 141 T CA -0.618 61.484 62.100 0.004 0.000 1.071 141 T CB 0.294 69.159 68.868 -0.005 0.000 1.089 141 T HN 0.309 nan 8.240 nan 0.000 0.527 142 L N 3.676 124.802 121.223 -0.162 0.000 2.578 142 L HA 0.185 4.525 4.340 0.000 0.000 0.279 142 L C 0.298 176.969 176.870 -0.332 0.000 1.227 142 L CA 0.338 54.924 54.840 -0.423 0.000 0.900 142 L CB -0.522 41.341 42.059 -0.327 0.000 1.144 142 L HN 0.577 nan 8.230 nan 0.000 0.496 143 I N 3.978 124.298 120.570 -0.418 0.000 2.468 143 I HA 0.376 4.546 4.170 0.000 0.000 0.285 143 I C -0.550 175.420 176.117 -0.246 0.000 1.039 143 I CA -0.381 60.766 61.300 -0.254 0.000 1.074 143 I CB 1.461 39.356 38.000 -0.176 0.000 1.228 143 I HN 0.564 nan 8.210 nan 0.000 0.436 144 N N 9.419 128.004 118.700 -0.191 0.000 2.479 144 N HA 0.568 5.309 4.740 0.000 0.000 0.261 144 N C -2.392 173.047 175.510 -0.118 0.000 0.979 144 N CA -2.365 50.589 53.050 -0.160 0.000 0.930 144 N CB 2.319 40.705 38.487 -0.168 0.000 1.172 144 N HN 0.410 nan 8.380 nan 0.000 0.499 145 P HA 0.058 nan 4.420 nan 0.000 0.257 145 P C 0.497 177.771 177.300 -0.044 0.000 1.241 145 P CA 0.233 63.296 63.100 -0.061 0.000 0.816 145 P CB 0.231 31.905 31.700 -0.044 0.000 1.150 146 T N -0.969 113.569 114.554 -0.026 0.000 2.715 146 T HA 0.226 4.576 4.350 0.000 0.000 0.320 146 T C -1.882 172.801 174.700 -0.028 0.000 1.046 146 T CA -1.172 60.947 62.100 0.031 0.000 0.983 146 T CB 0.183 69.130 68.868 0.130 0.000 1.183 146 T HN -0.075 nan 8.240 nan 0.000 0.522 147 P HA 0.296 nan 4.420 nan 0.000 0.276 147 P C -1.312 175.708 177.300 -0.466 0.000 1.585 147 P CA -0.327 62.604 63.100 -0.282 0.000 1.162 147 P CB -0.260 31.230 31.700 -0.350 0.000 1.556 148 Y N -0.975 119.229 120.300 -0.159 0.000 2.524 148 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 148 Y C 0.496 176.246 175.900 -0.250 0.000 1.012 148 Y CA -1.372 56.612 58.100 -0.193 0.000 1.068 148 Y CB 0.763 39.113 38.460 -0.183 0.000 1.249 148 Y HN -0.205 nan 8.280 nan 0.000 0.468 149 Y N 2.501 122.676 120.300 -0.209 0.000 2.465 149 Y HA 0.235 4.786 4.550 0.000 0.000 0.331 149 Y C -0.094 175.728 175.900 -0.130 0.000 1.102 149 Y CA 0.117 58.116 58.100 -0.168 0.000 1.358 149 Y CB 0.310 38.674 38.460 -0.159 0.000 1.213 149 Y HN 0.325 nan 8.280 nan 0.000 0.525 150 L N 4.383 125.620 121.223 0.024 0.000 2.257 150 L HA 0.300 4.640 4.340 0.000 0.000 0.290 150 L C 0.053 176.954 176.870 0.052 0.000 1.044 150 L CA -0.415 54.425 54.840 0.001 0.000 0.810 150 L CB 0.885 42.901 42.059 -0.073 0.000 1.193 150 L HN 0.588 nan 8.230 nan 0.000 0.425 151 T N 2.977 117.573 114.554 0.070 0.000 3.364 151 T HA 0.194 4.544 4.350 0.000 0.000 0.323 151 T C 0.283 175.025 174.700 0.070 0.000 1.323 151 T CA -0.301 61.855 62.100 0.094 0.000 1.073 151 T CB 0.190 69.127 68.868 0.114 0.000 1.150 151 T HN 0.166 nan 8.240 nan 0.000 0.727 152 V N 3.710 123.650 119.914 0.043 0.000 2.479 152 V HA 0.358 4.478 4.120 0.000 0.000 0.281 152 V C 0.841 176.988 176.094 0.088 0.000 1.031 152 V CA 0.109 62.436 62.300 0.045 0.000 1.038 152 V CB 0.985 32.789 31.823 -0.032 0.000 0.981 152 V HN 0.772 nan 8.190 nan 0.000 0.478 153 T N 3.023 117.651 114.554 0.123 0.000 2.887 153 T HA 0.413 4.763 4.350 0.000 0.000 0.292 153 T C -0.022 174.758 174.700 0.132 0.000 1.087 153 T CA -0.422 61.745 62.100 0.111 0.000 1.009 153 T CB 1.244 70.167 68.868 0.093 0.000 1.203 153 T HN 0.850 nan 8.240 nan 0.000 0.518 154 E N 0.318 120.580 120.200 0.102 0.000 2.328 154 E HA -0.196 4.155 4.350 0.000 0.000 0.233 154 E C -0.697 175.975 176.600 0.119 0.000 1.219 154 E CA 0.027 56.482 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 0.376 nan 8.360 nan 0.000 0.381 155 L N 1.373 122.677 121.223 0.136 0.000 2.417 155 L HA 0.294 4.634 4.340 0.000 0.000 0.268 155 L C -0.014 176.917 176.870 0.102 0.000 1.158 155 L CA 0.179 55.118 54.840 0.166 0.000 0.819 155 L CB 0.792 42.955 42.059 0.174 0.000 1.112 155 L HN 0.056 nan 8.230 nan 0.000 0.458 156 N N 3.317 122.066 118.700 0.081 0.000 2.371 156 N HA 0.344 5.084 4.740 0.000 0.000 0.280 156 N C -0.842 174.670 175.510 0.003 0.000 1.084 156 N CA -0.239 52.833 53.050 0.035 0.000 0.892 156 N CB 1.924 40.423 38.487 0.020 0.000 1.653 156 N HN 0.658 nan 8.380 nan 0.000 0.480 157 A N 0.544 123.364 122.820 -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 0.917 52.941 52.037 -0.020 0.000 0.996 157 A CB -1.088 17.910 19.000 -0.003 0.000 0.961 157 A HN 1.044 nan 8.150 nan 0.000 0.523 158 G N -0.801 107.980 108.800 -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 -0.033 0.000 0.832 158 G HN 1.391 nan 8.290 nan 0.000 0.543 159 T N -1.688 112.859 114.554 -0.012 0.000 3.125 159 T HA 0.466 4.816 4.350 0.000 0.000 0.252 159 T C 0.992 175.692 174.700 0.001 0.000 0.981 159 T CA 1.041 63.138 62.100 -0.006 0.000 1.069 159 T CB 0.347 69.212 68.868 -0.006 0.000 1.091 159 T HN 0.571 nan 8.240 nan 0.000 0.460 160 R N 2.000 122.501 120.500 0.003 0.000 2.537 160 R HA 0.456 4.796 4.340 0.000 0.000 0.280 160 R C -0.628 175.681 176.300 0.016 0.000 1.058 160 R CA -0.201 55.905 56.100 0.009 0.000 1.057 160 R CB 0.435 30.741 30.300 0.010 0.000 0.973 160 R HN 0.275 nan 8.270 nan 0.000 0.438 161 V N 6.931 126.857 119.914 0.020 0.000 2.439 161 V HA 0.371 4.491 4.120 0.000 0.000 0.282 161 V C -0.083 176.032 176.094 0.035 0.000 1.039 161 V CA -0.467 61.850 62.300 0.029 0.000 0.913 161 V CB 0.866 32.705 31.823 0.027 0.000 0.983 161 V HN 0.728 nan 8.190 nan 0.000 0.460 162 L N 4.211 125.462 121.223 0.046 0.000 2.805 162 L HA 0.645 4.986 4.340 0.000 0.000 0.242 162 L C 0.071 176.972 176.870 0.052 0.000 1.180 162 L CA -0.863 54.007 54.840 0.050 0.000 1.001 162 L CB 0.855 42.952 42.059 0.064 0.000 1.864 162 L HN 0.595 nan 8.230 nan 0.000 0.551 163 E N 0.380 120.611 120.200 0.053 0.000 2.179 163 E HA 0.185 4.536 4.350 0.000 0.000 0.275 163 E C -0.838 175.797 176.600 0.060 0.000 0.945 163 E CA -0.717 55.713 56.400 0.050 0.000 0.792 163 E CB 0.938 30.663 29.700 0.041 0.000 1.125 163 E HN 0.359 nan 8.360 nan 0.000 0.397 164 N N 1.570 120.307 118.700 0.061 0.000 2.265 164 N HA 0.073 4.813 4.740 0.000 0.000 0.231 164 N C -0.721 174.827 175.510 0.064 0.000 1.266 164 N CA 0.691 53.782 53.050 0.069 0.000 0.862 164 N CB 0.792 39.320 38.487 0.070 0.000 1.100 164 N HN 0.477 nan 8.380 nan 0.000 0.439 165 A N 0.457 123.314 122.820 0.063 0.000 2.556 165 A HA 0.591 4.912 4.320 0.000 0.000 0.294 165 A C -1.379 176.245 177.584 0.066 0.000 1.091 165 A CA -0.644 51.425 52.037 0.054 0.000 0.704 165 A CB 1.453 20.468 19.000 0.026 0.000 1.300 165 A HN 0.473 nan 8.150 nan 0.000 0.406 166 L N 2.067 123.342 121.223 0.087 0.000 2.345 166 L HA 0.628 4.968 4.340 0.000 0.000 0.274 166 L C -1.260 175.675 176.870 0.109 0.000 0.999 166 L CA -0.290 54.633 54.840 0.138 0.000 0.849 166 L CB 1.381 43.565 42.059 0.209 0.000 1.220 166 L HN 0.395 nan 8.230 nan 0.000 0.422 167 V N 7.706 127.645 119.914 0.041 0.000 2.348 167 V HA 0.442 4.563 4.120 0.000 0.000 0.270 167 V C -1.875 174.140 176.094 -0.131 0.000 1.037 167 V CA -1.453 60.817 62.300 -0.049 0.000 0.872 167 V CB 0.875 32.621 31.823 -0.128 0.000 1.002 167 V HN 0.660 nan 8.190 nan 0.000 0.464 168 P HA 0.156 nan 4.420 nan 0.000 0.268 168 P C -2.735 174.268 177.300 -0.495 0.000 1.208 168 P CA -1.431 61.325 63.100 -0.573 0.000 0.777 168 P CB -0.032 31.495 31.700 -0.288 0.000 0.875 169 P HA 0.054 nan 4.420 nan 0.000 0.265 169 P C 0.590 177.756 177.300 -0.224 0.000 1.193 169 P CA 0.641 63.527 63.100 -0.357 0.000 0.765 169 P CB -0.149 31.343 31.700 -0.347 0.000 0.823 170 M N 0.048 119.555 119.600 -0.155 0.000 2.282 170 M HA -0.239 4.241 4.480 0.000 0.000 0.199 170 M C 0.624 176.859 176.300 -0.108 0.000 0.349 170 M CA 1.064 56.298 55.300 -0.110 0.000 0.416 170 M CB -1.961 30.586 32.600 -0.088 0.000 1.366 170 M HN 0.609 nan 8.290 nan 0.000 0.907 171 G N 0.151 108.873 108.800 -0.131 0.000 3.021 171 G HA2 0.882 4.842 3.960 0.000 0.000 0.290 171 G HA3 0.882 4.842 3.960 0.000 0.000 0.290 171 G C -1.083 173.749 174.900 -0.113 0.000 1.291 171 G CA -0.173 44.860 45.100 -0.112 0.000 0.834 171 G HN 0.492 nan 8.290 nan 0.000 0.564 172 E N -1.670 118.473 120.200 -0.095 0.000 2.416 172 E HA 0.641 4.991 4.350 0.000 0.000 0.280 172 E C -1.708 174.851 176.600 -0.069 0.000 1.055 172 E CA -0.961 55.380 56.400 -0.098 0.000 0.825 172 E CB 1.594 31.239 29.700 -0.091 0.000 1.312 172 E HN 0.430 nan 8.360 nan 0.000 0.452 173 S N 0.199 115.855 115.700 -0.073 0.000 2.546 173 S HA 0.519 4.989 4.470 0.000 0.000 0.274 173 S C -1.176 173.403 174.600 -0.035 0.000 1.121 173 S CA -0.812 57.364 58.200 -0.039 0.000 0.887 173 S CB 1.984 65.169 63.200 -0.025 0.000 1.094 173 S HN 0.541 nan 8.310 nan 0.000 0.474 174 T N 1.996 116.544 114.554 -0.010 0.000 2.772 174 T HA 0.536 4.886 4.350 0.000 0.000 0.288 174 T C -0.774 173.937 174.700 0.019 0.000 0.994 174 T CA -0.327 61.776 62.100 0.005 0.000 0.951 174 T CB 0.265 69.138 68.868 0.008 0.000 0.933 174 T HN 0.398 nan 8.240 nan 0.000 0.447 175 V N 6.243 126.177 119.914 0.033 0.000 2.465 175 V HA 0.373 4.493 4.120 0.000 0.000 0.279 175 V C 0.123 176.243 176.094 0.044 0.000 1.045 175 V CA -0.982 61.343 62.300 0.042 0.000 0.938 175 V CB 1.284 33.142 31.823 0.058 0.000 0.986 175 V HN 0.789 nan 8.190 nan 0.000 0.467 176 K N 4.159 124.581 120.400 0.036 0.000 2.437 176 K HA 0.064 4.384 4.320 0.000 0.000 0.277 176 K C -0.471 176.151 176.600 0.036 0.000 1.073 176 K CA 0.143 56.449 56.287 0.032 0.000 1.105 176 K CB -0.239 32.277 32.500 0.026 0.000 0.881 176 K HN 0.416 nan 8.250 nan 0.000 0.475 177 L N 7.334 128.579 121.223 0.037 0.000 2.325 177 L HA 0.210 4.550 4.340 0.000 0.000 0.284 177 L C -1.502 175.384 176.870 0.027 0.000 1.089 177 L CA -1.924 52.938 54.840 0.037 0.000 0.836 177 L CB 0.759 42.841 42.059 0.039 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 0.914 178.222 177.300 0.015 0.000 1.147 178 P CA 1.198 64.309 63.100 0.019 0.000 0.790 178 P CB 0.456 32.167 31.700 0.019 0.000 0.780 179 S N -1.312 114.396 115.700 0.014 0.000 2.261 179 S HA -0.136 4.334 4.470 0.000 0.000 0.247 179 S C 0.515 175.119 174.600 0.007 0.000 1.195 179 S CA 1.270 59.476 58.200 0.011 0.000 1.464 179 S CB -2.328 60.878 63.200 0.010 0.000 1.835 179 S HN 0.202 nan 8.310 nan 0.000 0.598 180 D N 2.428 122.832 120.400 0.008 0.000 2.395 180 D HA 0.539 5.179 4.640 0.000 0.000 0.250 180 D C 1.169 177.470 176.300 0.003 0.000 1.203 180 D CA 0.853 54.856 54.000 0.005 0.000 0.872 180 D CB -0.311 40.493 40.800 0.006 0.000 0.941 180 D HN 0.751 nan 8.370 nan 0.000 0.504 181 A N -0.053 122.769 122.820 0.002 0.000 2.071 181 A HA 0.393 4.713 4.320 0.000 0.000 0.662 181 A C 1.447 179.026 177.584 -0.009 0.000 1.384 181 A CA 1.038 53.074 52.037 -0.002 0.000 1.898 181 A CB -0.303 18.697 19.000 -0.000 0.000 1.263 181 A HN 0.402 nan 8.150 nan 0.000 0.686 182 G N -4.426 104.365 108.800 -0.015 0.000 2.445 182 G HA2 0.410 4.371 3.960 0.000 0.000 0.104 182 G HA3 0.410 4.371 3.960 0.000 0.000 0.104 182 G C 0.440 175.323 174.900 -0.028 0.000 0.958 182 G CA 1.098 46.185 45.100 -0.021 0.000 1.324 182 G HN 1.961 nan 8.290 nan 0.000 0.549 183 S N -1.045 114.627 115.700 -0.046 0.000 4.644 183 S HA -0.104 4.366 4.470 0.000 0.000 0.044 183 S C 0.273 174.821 174.600 -0.088 0.000 0.859 183 S CA 0.981 59.144 58.200 -0.062 0.000 0.954 183 S CB -1.205 61.971 63.200 -0.040 0.000 0.400 183 S HN 0.798 nan 8.310 nan 0.000 0.800 184 N N 2.873 121.530 118.700 -0.073 0.000 2.683 184 N HA 0.220 4.960 4.740 0.000 0.000 0.256 184 N C 0.054 175.500 175.510 -0.105 0.000 1.270 184 N CA 0.043 53.047 53.050 -0.077 0.000 0.954 184 N CB -0.661 37.794 38.487 -0.053 0.000 1.289 184 N HN 0.561 nan 8.380 nan 0.000 0.508 185 I N 1.049 121.518 120.570 -0.167 0.000 2.906 185 I HA -0.110 4.060 4.170 0.000 0.000 0.301 185 I C 0.388 176.404 176.117 -0.169 0.000 1.221 185 I CA 0.443 61.601 61.300 -0.237 0.000 1.435 185 I CB -0.152 37.504 38.000 -0.573 0.000 1.345 185 I HN 0.323 nan 8.210 nan 0.000 0.558 186 T N 4.056 118.569 114.554 -0.067 0.000 2.893 186 T HA 0.732 5.082 4.350 0.000 0.000 0.293 186 T C -0.798 173.959 174.700 0.095 0.000 1.027 186 T CA -0.820 61.247 62.100 -0.054 0.000 0.988 186 T CB 1.924 70.754 68.868 -0.064 0.000 1.043 186 T HN 0.551 nan 8.240 nan 0.000 0.461 187 Y N -0.687 119.633 120.300 0.032 0.000 2.641 187 Y HA 0.799 5.349 4.550 -0.000 0.000 0.333 187 Y C -1.256 174.683 175.900 0.064 0.000 1.174 187 Y CA -1.511 56.634 58.100 0.075 0.000 1.057 187 Y CB 1.255 39.810 38.460 0.159 0.000 1.322 187 Y HN 0.836 nan 8.280 nan 0.000 0.457 188 R N 0.599 121.258 120.500 0.265 0.000 2.912 188 R HA 0.853 5.193 4.340 0.000 0.000 0.262 188 R C -0.773 175.684 176.300 0.261 0.000 1.057 188 R CA -0.650 55.557 56.100 0.177 0.000 0.981 188 R CB 2.216 32.566 30.300 0.082 0.000 1.201 188 R HN 0.988 nan 8.270 nan 0.000 0.484 189 T N -2.440 112.223 114.554 0.182 0.000 2.742 189 T HA 0.633 4.984 4.350 0.000 0.000 0.282 189 T C -0.487 174.267 174.700 0.090 0.000 1.025 189 T CA -0.816 61.366 62.100 0.138 0.000 1.020 189 T CB 1.043 69.983 68.868 0.119 0.000 1.317 189 T HN 0.374 nan 8.240 nan 0.000 0.538 190 I N 2.868 123.481 120.570 0.071 0.000 2.410 190 I HA 0.369 4.539 4.170 0.000 0.000 0.286 190 I C -0.351 175.785 176.117 0.032 0.000 1.009 190 I CA -1.039 60.297 61.300 0.060 0.000 1.111 190 I CB 1.453 39.494 38.000 0.069 0.000 1.262 190 I HN 0.798 nan 8.210 nan 0.000 0.443 191 N N 3.401 122.114 118.700 0.022 0.000 2.413 191 N HA 0.126 4.866 4.740 0.000 0.000 0.266 191 N C 0.389 175.825 175.510 -0.125 0.000 1.238 191 N CA -0.494 52.532 53.050 -0.041 0.000 0.972 191 N CB 0.489 38.982 38.487 0.011 0.000 1.210 191 N HN 0.333 nan 8.380 nan 0.000 0.547 192 D N -1.342 118.867 120.400 -0.319 0.000 2.332 192 D HA -0.211 4.429 4.640 0.000 0.000 0.209 192 D C 0.168 176.100 176.300 -0.614 0.000 0.988 192 D CA 1.603 55.299 54.000 -0.507 0.000 0.912 192 D CB -0.348 39.995 40.800 -0.763 0.000 0.899 192 D HN 0.622 nan 8.370 nan 0.000 0.477 193 Y N -1.341 118.968 120.300 0.016 0.000 2.555 193 Y HA 0.365 4.915 4.550 0.000 0.000 0.259 193 Y C 1.728 177.638 175.900 0.015 0.000 1.179 193 Y CA -0.222 57.885 58.100 0.011 0.000 1.230 193 Y CB 0.463 38.925 38.460 0.003 0.000 1.146 193 Y HN -0.066 nan 8.280 nan 0.000 0.526 194 G N 0.931 109.773 108.800 0.070 0.000 2.249 194 G HA2 -0.176 3.785 3.960 0.000 0.000 0.273 194 G HA3 -0.176 3.785 3.960 0.000 0.000 0.273 194 G C 0.079 175.030 174.900 0.086 0.000 1.036 194 G CA 0.210 45.350 45.100 0.067 0.000 0.824 194 G HN 0.646 nan 8.290 nan 0.000 0.504 195 A N -0.393 122.493 122.820 0.111 0.000 2.324 195 A HA 0.814 5.134 4.320 0.000 0.000 0.330 195 A C 0.386 178.019 177.584 0.081 0.000 1.165 195 A CA -0.713 51.386 52.037 0.102 0.000 0.813 195 A CB 0.980 20.061 19.000 0.135 0.000 1.197 195 A HN 0.727 nan 8.150 nan 0.000 0.484 196 L N 2.614 123.876 121.223 0.064 0.000 2.410 196 L HA 0.225 4.566 4.340 0.000 0.000 0.273 196 L C 1.353 178.256 176.870 0.054 0.000 1.144 196 L CA -0.288 54.587 54.840 0.059 0.000 0.863 196 L CB 0.733 42.821 42.059 0.049 0.000 1.140 196 L HN 0.973 nan 8.230 nan 0.000 0.463 197 T N 1.698 116.287 114.554 0.058 0.000 2.754 197 T HA 0.357 4.708 4.350 0.000 0.000 0.286 197 T C -2.313 172.404 174.700 0.028 0.000 0.997 197 T CA -1.539 60.589 62.100 0.047 0.000 0.982 197 T CB 0.894 69.795 68.868 0.056 0.000 1.027 197 T HN 0.382 nan 8.240 nan 0.000 0.529 198 P HA 0.194 nan 4.420 nan 0.000 0.275 198 P C -0.456 176.814 177.300 -0.051 0.000 1.227 198 P CA -0.601 62.489 63.100 -0.016 0.000 0.781 198 P CB 0.575 32.264 31.700 -0.019 0.000 0.906 199 K N 3.944 124.303 120.400 -0.069 0.000 2.511 199 K HA 0.072 4.392 4.320 0.000 0.000 0.280 199 K C -0.008 176.465 176.600 -0.212 0.000 1.008 199 K CA 0.489 56.696 56.287 -0.133 0.000 1.050 199 K CB -0.054 32.389 32.500 -0.094 0.000 0.889 199 K HN 0.438 nan 8.250 nan 0.000 0.484 200 M N 2.098 121.443 119.600 -0.425 0.000 2.690 200 M HA 0.293 4.773 4.480 0.000 0.000 0.302 200 M C -0.502 175.494 176.300 -0.507 0.000 1.234 200 M CA -1.060 53.975 55.300 -0.441 0.000 0.853 200 M CB 2.029 34.349 32.600 -0.467 0.000 1.748 200 M HN 0.368 nan 8.290 nan 0.000 0.469 201 T N 1.223 115.617 114.554 -0.267 0.000 2.799 201 T HA 0.444 4.795 4.350 0.000 0.000 0.286 201 T C 0.466 175.133 174.700 -0.055 0.000 0.973 201 T CA -0.472 61.528 62.100 -0.166 0.000 1.035 201 T CB 1.210 70.023 68.868 -0.093 0.000 0.932 201 T HN 0.809 nan 8.240 nan 0.000 0.469 202 G N 1.315 110.057 108.800 -0.097 0.000 2.305 202 G HA2 0.355 4.315 3.960 0.000 0.000 0.243 202 G HA3 0.355 4.315 3.960 0.000 0.000 0.243 202 G C -0.255 174.611 174.900 -0.056 0.000 1.288 202 G CA -0.318 44.656 45.100 -0.211 0.000 0.901 202 G HN 0.650 nan 8.290 nan 0.000 0.516 203 V N 4.845 124.856 119.914 0.162 0.000 2.313 203 V HA 0.123 4.243 4.120 0.000 0.000 0.262 203 V C 0.116 176.345 176.094 0.225 0.000 1.011 203 V CA -0.802 61.595 62.300 0.162 0.000 0.858 203 V CB 0.400 32.325 31.823 0.170 0.000 1.104 203 V HN 0.739 nan 8.190 nan 0.000 0.456 204 M N 2.856 122.555 119.600 0.165 0.000 2.243 204 M HA 0.047 4.527 4.480 0.000 0.000 0.365 204 M C 0.720 177.098 176.300 0.131 0.000 1.327 204 M CA 0.846 56.258 55.300 0.186 0.000 0.918 204 M CB -0.446 32.215 32.600 0.103 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