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 2a6j_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.533 176.600 -0.111 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 V N 3.062 122.831 119.914 -0.242 0.000 2.432 2 V HA 0.487 4.598 4.120 -0.015 0.000 0.271 2 V C -0.896 174.950 176.094 -0.415 0.000 1.046 2 V CA 0.244 62.341 62.300 -0.338 0.000 0.945 2 V CB 0.763 32.244 31.823 -0.569 0.000 0.992 2 V HN 0.356 nan 8.190 nan 0.000 0.471 3 Q N 6.092 125.786 119.800 -0.177 0.000 2.418 3 Q HA 0.746 5.078 4.340 -0.015 0.000 0.282 3 Q C -1.792 174.192 176.000 -0.028 0.000 1.044 3 Q CA -1.093 54.640 55.803 -0.117 0.000 0.813 3 Q CB 2.610 31.303 28.738 -0.075 0.000 1.428 3 Q HN 0.720 nan 8.270 nan 0.000 0.402 4 L N 1.215 122.429 121.223 -0.015 0.000 2.376 4 L HA 0.540 4.871 4.340 -0.015 0.000 0.275 4 L C -0.817 176.046 176.870 -0.012 0.000 0.987 4 L CA -0.676 54.158 54.840 -0.010 0.000 0.828 4 L CB 2.108 44.157 42.059 -0.017 0.000 1.249 4 L HN 0.681 nan 8.230 nan 0.000 0.409 5 Q N 2.078 121.859 119.800 -0.031 0.000 2.322 5 Q HA 0.325 4.656 4.340 -0.015 0.000 0.265 5 Q C -0.069 175.917 176.000 -0.023 0.000 0.985 5 Q CA -0.464 55.328 55.803 -0.019 0.000 0.849 5 Q CB 2.016 30.738 28.738 -0.027 0.000 1.274 5 Q HN 0.658 nan 8.270 nan 0.000 0.449 6 Q N 1.626 121.428 119.800 0.003 0.000 2.376 6 Q HA 0.121 4.453 4.340 -0.015 0.000 0.206 6 Q C -0.520 175.501 176.000 0.034 0.000 0.921 6 Q CA 0.746 56.562 55.803 0.021 0.000 0.911 6 Q CB 0.680 29.445 28.738 0.045 0.000 1.032 6 Q HN 0.887 nan 8.270 nan 0.000 0.510 7 S N -1.535 114.177 115.700 0.020 0.000 2.996 7 S HA -0.050 4.411 4.470 -0.015 0.000 0.849 7 S C 0.113 174.729 174.600 0.027 0.000 0.950 7 S CA -0.305 57.908 58.200 0.022 0.000 1.370 7 S CB -1.264 61.954 63.200 0.030 0.000 0.976 7 S HN 0.433 nan 8.310 nan 0.000 0.237 8 G N 1.939 110.749 108.800 0.017 0.000 2.750 8 G HA2 0.616 4.567 3.960 -0.015 0.000 0.250 8 G HA3 0.616 4.567 3.960 -0.015 0.000 0.250 8 G C 0.828 175.740 174.900 0.020 0.000 1.230 8 G CA -0.080 45.028 45.100 0.012 0.000 0.883 8 G HN 2.123 nan 8.290 nan 0.000 0.573 9 A N -0.499 122.327 122.820 0.011 0.000 2.448 9 A HA 0.480 4.791 4.320 -0.015 0.000 0.239 9 A C 0.270 177.870 177.584 0.026 0.000 1.080 9 A CA 0.348 52.396 52.037 0.017 0.000 0.779 9 A CB 0.342 19.341 19.000 -0.003 0.000 1.026 9 A HN 0.595 nan 8.150 nan 0.000 0.499 10 E N 0.445 120.670 120.200 0.042 0.000 2.460 10 E HA 0.426 4.767 4.350 -0.015 0.000 0.249 10 E C -1.343 175.297 176.600 0.066 0.000 0.962 10 E CA -0.010 56.417 56.400 0.045 0.000 0.787 10 E CB 0.902 30.623 29.700 0.037 0.000 1.341 10 E HN 0.562 nan 8.360 nan 0.000 0.407 11 L N 3.211 124.480 121.223 0.077 0.000 2.319 11 L HA 0.604 4.936 4.340 -0.015 0.000 0.280 11 L C -0.418 176.520 176.870 0.113 0.000 1.099 11 L CA -0.638 54.280 54.840 0.130 0.000 0.828 11 L CB 0.494 42.657 42.059 0.172 0.000 1.150 11 L HN 0.177 nan 8.230 nan 0.000 0.442 12 V N 2.982 122.963 119.914 0.112 0.000 3.120 12 V HA 0.401 4.513 4.120 -0.015 0.000 0.303 12 V C -0.092 176.041 176.094 0.066 0.000 1.238 12 V CA -0.920 61.424 62.300 0.073 0.000 1.008 12 V CB 2.604 34.455 31.823 0.047 0.000 1.064 12 V HN 0.672 nan 8.190 nan 0.000 0.434 13 R N 1.222 121.747 120.500 0.041 0.000 2.679 13 R HA 0.629 4.960 4.340 -0.015 0.000 0.269 13 R C 0.223 176.535 176.300 0.020 0.000 1.076 13 R CA 0.019 56.134 56.100 0.025 0.000 1.160 13 R CB 1.064 31.370 30.300 0.010 0.000 1.054 13 R HN 0.917 nan 8.270 nan 0.000 0.507 14 A N 0.483 123.311 122.820 0.014 0.000 2.425 14 A HA 0.432 4.743 4.320 -0.015 0.000 0.249 14 A C 1.153 178.739 177.584 0.004 0.000 1.084 14 A CA 0.686 52.730 52.037 0.012 0.000 0.781 14 A CB 0.226 19.230 19.000 0.007 0.000 1.019 14 A HN 0.874 nan 8.150 nan 0.000 0.490 15 G N 0.807 109.608 108.800 0.002 0.000 2.317 15 G HA2 -0.226 3.726 3.960 -0.015 0.000 0.227 15 G HA3 -0.226 3.726 3.960 -0.015 0.000 0.227 15 G C 0.962 175.857 174.900 -0.009 0.000 1.042 15 G CA 0.993 46.091 45.100 -0.005 0.000 0.623 15 G HN 2.078 nan 8.290 nan 0.000 0.509 16 S N 0.118 115.814 115.700 -0.006 0.000 2.598 16 S HA 0.794 5.256 4.470 -0.015 0.000 0.267 16 S C 0.360 174.949 174.600 -0.019 0.000 1.189 16 S CA 0.858 59.051 58.200 -0.011 0.000 1.010 16 S CB 1.552 64.749 63.200 -0.005 0.000 1.084 16 S HN 2.052 nan 8.310 nan 0.000 0.541 17 S N -1.413 114.271 115.700 -0.027 0.000 2.588 17 S HA 0.796 5.257 4.470 -0.015 0.000 0.275 17 S C -1.018 173.554 174.600 -0.047 0.000 1.130 17 S CA -0.744 57.429 58.200 -0.043 0.000 0.855 17 S CB 1.208 64.376 63.200 -0.054 0.000 1.116 17 S HN 0.805 nan 8.310 nan 0.000 0.472 18 V N 0.760 120.633 119.914 -0.068 0.000 3.141 18 V HA 0.717 4.828 4.120 -0.015 0.000 0.312 18 V C -0.904 175.134 176.094 -0.093 0.000 1.157 18 V CA -0.847 61.414 62.300 -0.065 0.000 1.041 18 V CB 2.258 34.047 31.823 -0.056 0.000 1.071 18 V HN 0.989 nan 8.190 nan 0.000 0.441 19 K N 2.573 122.932 120.400 -0.067 0.000 2.613 19 K HA 0.596 4.908 4.320 -0.015 0.000 0.248 19 K C -1.484 175.114 176.600 -0.003 0.000 0.959 19 K CA -0.414 55.837 56.287 -0.061 0.000 0.855 19 K CB 1.500 33.972 32.500 -0.048 0.000 1.143 19 K HN 0.716 nan 8.250 nan 0.000 0.437 20 M N 1.999 121.567 119.600 -0.053 0.000 2.409 20 M HA 0.291 4.762 4.480 -0.015 0.000 0.329 20 M C 0.126 176.479 176.300 0.088 0.000 1.180 20 M CA -0.702 54.608 55.300 0.017 0.000 1.053 20 M CB 1.884 34.485 32.600 0.001 0.000 1.586 20 M HN 0.565 nan 8.290 nan 0.000 0.461 21 S N 0.500 116.258 115.700 0.097 0.000 2.532 21 S HA 0.715 5.176 4.470 -0.015 0.000 0.301 21 S C -1.030 173.589 174.600 0.032 0.000 1.083 21 S CA -0.964 57.192 58.200 -0.074 0.000 1.025 21 S CB 1.900 64.975 63.200 -0.208 0.000 1.056 21 S HN 0.893 nan 8.310 nan 0.000 0.494 22 c N 2.499 121.080 118.600 -0.031 0.000 2.408 22 c HA 0.754 5.315 4.570 -0.015 0.000 0.321 22 c C -0.636 173.355 174.090 -0.165 0.000 1.245 22 c CA -0.472 55.821 56.329 -0.060 0.000 1.523 22 c CB 0.412 42.847 42.510 -0.124 0.000 2.178 22 c HN 1.088 nan 8.230 nan 0.000 0.488 23 K N 4.419 124.728 120.400 -0.152 0.000 2.394 23 K HA 0.725 5.036 4.320 -0.015 0.000 0.260 23 K C -0.352 176.157 176.600 -0.151 0.000 0.967 23 K CA -0.167 55.995 56.287 -0.207 0.000 0.855 23 K CB 1.439 33.831 32.500 -0.179 0.000 1.101 23 K HN 0.885 nan 8.250 nan 0.000 0.433 24 A N 2.356 125.051 122.820 -0.207 0.000 2.304 24 A HA 0.673 4.984 4.320 -0.015 0.000 0.301 24 A C -0.919 176.576 177.584 -0.148 0.000 1.132 24 A CA -0.460 51.536 52.037 -0.067 0.000 0.819 24 A CB 0.756 19.785 19.000 0.048 0.000 1.094 24 A HN 0.767 nan 8.150 nan 0.000 0.492 25 S N -0.261 115.409 115.700 -0.050 0.000 2.584 25 S HA 0.627 5.089 4.470 -0.015 0.000 0.280 25 S C 0.055 174.668 174.600 0.020 0.000 1.162 25 S CA 0.073 58.232 58.200 -0.068 0.000 0.951 25 S CB 0.886 64.046 63.200 -0.067 0.000 1.108 25 S HN 2.601 nan 8.310 nan 0.000 0.464 26 G N 0.834 109.647 108.800 0.021 0.000 2.205 26 G HA2 0.041 3.992 3.960 -0.015 0.000 0.180 26 G HA3 0.041 3.992 3.960 -0.015 0.000 0.180 26 G C -0.387 174.630 174.900 0.196 0.000 1.004 26 G CA 0.508 45.655 45.100 0.079 0.000 0.670 26 G HN 2.148 nan 8.290 nan 0.000 0.496 27 Y N -1.909 118.392 120.300 0.002 0.000 2.779 27 Y HA 0.635 5.176 4.550 -0.015 0.000 0.340 27 Y C -0.144 175.837 175.900 0.134 0.000 1.252 27 Y CA -0.716 57.421 58.100 0.062 0.000 1.072 27 Y CB 0.267 38.736 38.460 0.014 0.000 1.343 27 Y HN 0.126 nan 8.280 nan 0.000 0.450 28 T N 3.756 118.366 114.554 0.093 0.000 2.840 28 T HA 0.022 4.363 4.350 -0.015 0.000 0.276 28 T C 0.628 175.298 174.700 -0.050 0.000 0.912 28 T CA 0.076 62.188 62.100 0.021 0.000 1.116 28 T CB -0.539 68.419 68.868 0.150 0.000 0.895 28 T HN 0.605 nan 8.240 nan 0.000 0.570 29 F N 3.860 123.494 119.950 -0.526 0.000 2.204 29 F HA -0.266 4.252 4.527 -0.015 0.000 0.301 29 F C 2.328 178.151 175.800 0.037 0.000 1.058 29 F CA 2.119 59.918 58.000 -0.336 0.000 1.313 29 F CB -0.538 38.309 39.000 -0.257 0.000 1.051 29 F HN 0.581 nan 8.300 nan 0.000 0.505 30 T N -4.293 110.210 114.554 -0.085 0.000 3.081 30 T HA 0.076 4.417 4.350 -0.015 0.000 0.250 30 T C 1.897 176.553 174.700 -0.072 0.000 1.100 30 T CA 0.772 62.764 62.100 -0.181 0.000 1.038 30 T CB -0.295 68.518 68.868 -0.093 0.000 0.962 30 T HN 0.165 nan 8.240 nan 0.000 0.516 31 S N 0.390 116.109 115.700 0.032 0.000 2.527 31 S HA 0.270 4.731 4.470 -0.015 0.000 0.222 31 S C -0.592 173.798 174.600 -0.351 0.000 0.985 31 S CA -0.071 58.033 58.200 -0.159 0.000 0.921 31 S CB -0.181 62.877 63.200 -0.237 0.000 0.772 31 S HN 0.680 nan 8.310 nan 0.000 0.529 32 Y N 0.073 120.451 120.300 0.129 0.000 2.499 32 Y HA 0.649 5.190 4.550 -0.014 0.000 0.347 32 Y C 0.694 176.635 175.900 0.068 0.000 0.987 32 Y CA -1.515 56.663 58.100 0.131 0.000 1.044 32 Y CB 0.582 39.128 38.460 0.143 0.000 1.245 32 Y HN -0.023 nan 8.280 nan 0.000 0.461 33 G N 1.731 110.713 108.800 0.303 0.000 2.562 33 G HA2 0.560 4.511 3.960 -0.015 0.000 0.275 33 G HA3 0.560 4.511 3.960 -0.015 0.000 0.275 33 G C -0.977 174.017 174.900 0.157 0.000 1.196 33 G CA -0.458 44.756 45.100 0.190 0.000 0.908 33 G HN 0.418 nan 8.290 nan 0.000 0.524 34 I N 0.831 121.413 120.570 0.021 0.000 2.498 34 I HA 0.320 4.481 4.170 -0.015 0.000 0.290 34 I C -0.777 175.355 176.117 0.025 0.000 1.032 34 I CA -0.793 60.501 61.300 -0.009 0.000 1.073 34 I CB 1.809 39.804 38.000 -0.009 0.000 1.251 34 I HN 0.473 nan 8.210 nan 0.000 0.426 35 N N 4.488 123.104 118.700 -0.140 0.000 2.457 35 N HA 0.636 5.367 4.740 -0.015 0.000 0.290 35 N C -1.699 173.558 175.510 -0.422 0.000 1.232 35 N CA -0.492 52.507 53.050 -0.086 0.000 0.852 35 N CB 1.509 39.990 38.487 -0.009 0.000 1.313 35 N HN 0.355 nan 8.380 nan 0.000 0.522 36 W N 0.182 121.309 121.300 -0.288 0.000 2.715 36 W HA 0.577 5.228 4.660 -0.015 0.000 0.331 36 W C -1.204 175.204 176.519 -0.185 0.000 1.031 36 W CA -0.637 56.587 57.345 -0.202 0.000 1.237 36 W CB 1.150 30.524 29.460 -0.142 0.000 1.378 36 W HN 0.035 nan 8.180 nan 0.000 0.454 37 V N 3.505 123.511 119.914 0.154 0.000 2.547 37 V HA 0.475 4.586 4.120 -0.015 0.000 0.299 37 V C -0.126 176.146 176.094 0.296 0.000 1.040 37 V CA -1.293 61.152 62.300 0.243 0.000 0.913 37 V CB 1.669 33.729 31.823 0.394 0.000 0.992 37 V HN 0.422 nan 8.190 nan 0.000 0.449 38 K N 3.758 124.234 120.400 0.128 0.000 2.207 38 K HA 0.635 4.946 4.320 -0.015 0.000 0.255 38 K C -0.783 175.823 176.600 0.010 0.000 0.941 38 K CA -0.600 55.627 56.287 -0.100 0.000 0.825 38 K CB 1.479 33.897 32.500 -0.137 0.000 1.119 38 K HN 0.729 nan 8.250 nan 0.000 0.430 39 Q N 4.655 124.387 119.800 -0.114 0.000 2.650 39 Q HA 0.218 4.549 4.340 -0.015 0.000 0.239 39 Q C -1.155 174.825 176.000 -0.034 0.000 0.893 39 Q CA -0.669 55.156 55.803 0.037 0.000 0.755 39 Q CB 0.947 29.824 28.738 0.232 0.000 1.349 39 Q HN 0.613 nan 8.270 nan 0.000 0.461 40 R N 2.800 123.303 120.500 0.004 0.000 2.707 40 R HA 0.150 4.482 4.340 -0.015 0.000 0.270 40 R C -1.753 174.574 176.300 0.044 0.000 1.083 40 R CA -1.528 54.583 56.100 0.019 0.000 1.182 40 R CB 0.167 30.502 30.300 0.059 0.000 1.084 40 R HN 0.434 nan 8.270 nan 0.000 0.528 41 P HA -0.140 nan 4.420 nan 0.000 0.221 41 P C 0.561 177.898 177.300 0.062 0.000 1.141 41 P CA 1.178 64.314 63.100 0.059 0.000 0.794 41 P CB 0.031 31.771 31.700 0.066 0.000 0.764 42 G N 0.457 109.296 108.800 0.064 0.000 3.090 42 G HA2 -0.073 3.878 3.960 -0.015 0.000 0.259 42 G HA3 -0.073 3.878 3.960 -0.015 0.000 0.259 42 G C 0.866 175.809 174.900 0.071 0.000 0.797 42 G CA -0.107 45.032 45.100 0.065 0.000 2.032 42 G HN 0.236 nan 8.290 nan 0.000 0.614 43 Q N 0.489 120.329 119.800 0.068 0.000 2.500 43 Q HA -0.305 4.026 4.340 -0.015 0.000 0.225 43 Q C 1.660 177.711 176.000 0.085 0.000 2.307 43 Q CA 1.780 57.625 55.803 0.070 0.000 0.918 43 Q CB -1.287 27.484 28.738 0.056 0.000 0.784 43 Q HN 0.762 nan 8.270 nan 0.000 0.536 44 G N 0.649 109.502 108.800 0.088 0.000 2.391 44 G HA2 0.110 4.061 3.960 -0.015 0.000 0.231 44 G HA3 0.110 4.061 3.960 -0.015 0.000 0.231 44 G C -0.685 174.297 174.900 0.138 0.000 1.107 44 G CA 0.062 45.227 45.100 0.107 0.000 0.863 44 G HN 0.248 nan 8.290 nan 0.000 0.482 45 L N 1.708 123.024 121.223 0.156 0.000 2.296 45 L HA 0.464 4.795 4.340 -0.015 0.000 0.286 45 L C 0.403 177.428 176.870 0.258 0.000 1.023 45 L CA -0.170 54.795 54.840 0.208 0.000 0.812 45 L CB 1.599 43.776 42.059 0.195 0.000 1.223 45 L HN 0.682 nan 8.230 nan 0.000 0.421 46 E N 2.003 122.372 120.200 0.282 0.000 2.263 46 E HA 0.258 4.599 4.350 -0.015 0.000 0.264 46 E C -1.787 175.030 176.600 0.363 0.000 0.923 46 E CA -0.755 55.846 56.400 0.335 0.000 0.802 46 E CB 2.149 32.058 29.700 0.348 0.000 1.228 46 E HN 0.525 nan 8.360 nan 0.000 0.417 47 W N 3.929 125.373 121.300 0.240 0.000 2.361 47 W HA 0.368 5.019 4.660 -0.015 0.000 0.314 47 W C -0.270 176.369 176.519 0.199 0.000 1.041 47 W CA -0.337 57.139 57.345 0.218 0.000 1.241 47 W CB 0.346 29.981 29.460 0.291 0.000 1.279 47 W HN 0.574 nan 8.180 nan 0.000 0.436 48 I N 4.336 124.570 120.570 -0.560 0.000 2.260 48 I HA 0.290 4.451 4.170 -0.015 0.000 0.237 48 I C 1.439 177.108 176.117 -0.747 0.000 1.075 48 I CA 1.120 62.075 61.300 -0.576 0.000 1.376 48 I CB -0.464 37.250 38.000 -0.476 0.000 1.107 48 I HN 0.517 nan 8.210 nan 0.000 0.420 49 G N -1.475 106.680 108.800 -1.075 0.000 2.495 49 G HA2 0.390 4.341 3.960 -0.015 0.000 0.294 49 G HA3 0.390 4.341 3.960 -0.015 0.000 0.294 49 G C -2.303 172.389 174.900 -0.347 0.000 1.397 49 G CA -0.409 44.136 45.100 -0.926 0.000 0.790 49 G HN 0.006 nan 8.290 nan 0.000 0.486 50 Y N -0.340 119.892 120.300 -0.113 0.000 2.570 50 Y HA 0.858 5.399 4.550 -0.015 0.000 0.345 50 Y C -0.997 174.929 175.900 0.043 0.000 1.014 50 Y CA -1.472 56.712 58.100 0.141 0.000 1.063 50 Y CB 2.103 40.797 38.460 0.390 0.000 1.272 50 Y HN 0.754 nan 8.280 nan 0.000 0.477 51 I N 4.478 124.707 120.570 -0.567 0.000 2.692 51 I HA 0.358 4.520 4.170 -0.015 0.000 0.293 51 I C -1.778 173.979 176.117 -0.600 0.000 1.200 51 I CA -0.702 60.314 61.300 -0.474 0.000 1.036 51 I CB 1.855 39.806 38.000 -0.082 0.000 1.258 51 I HN 0.873 nan 8.210 nan 0.000 0.421 52 N N 7.812 126.273 118.700 -0.398 0.000 2.558 52 N HA 0.329 5.061 4.740 -0.015 0.000 0.233 52 N C -2.042 173.375 175.510 -0.154 0.000 1.038 52 N CA -1.725 51.170 53.050 -0.258 0.000 0.934 52 N CB 1.312 39.715 38.487 -0.140 0.000 1.175 52 N HN 0.390 nan 8.380 nan 0.000 0.512 53 P HA -0.143 nan 4.420 nan 0.000 0.217 53 P C 0.986 178.140 177.300 -0.243 0.000 1.151 53 P CA 1.199 64.059 63.100 -0.400 0.000 0.849 53 P CB 0.205 31.347 31.700 -0.930 0.000 0.787 54 G N -2.987 105.715 108.800 -0.163 0.000 2.796 54 G HA2 0.028 3.979 3.960 -0.015 0.000 0.210 54 G HA3 0.028 3.979 3.960 -0.015 0.000 0.210 54 G C 0.608 175.496 174.900 -0.020 0.000 1.146 54 G CA 0.079 45.133 45.100 -0.076 0.000 0.779 54 G HN 0.305 nan 8.290 nan 0.000 0.535 55 N N -1.214 117.481 118.700 -0.008 0.000 2.671 55 N HA 0.440 5.172 4.740 -0.015 0.000 0.303 55 N C 1.190 176.757 175.510 0.095 0.000 1.277 55 N CA -0.250 52.814 53.050 0.023 0.000 0.933 55 N CB 0.987 39.475 38.487 0.001 0.000 1.190 55 N HN -0.060 nan 8.380 nan 0.000 0.600 56 G N -0.100 108.738 108.800 0.063 0.000 3.079 56 G HA2 -0.064 3.887 3.960 -0.015 0.000 0.205 56 G HA3 -0.064 3.887 3.960 -0.015 0.000 0.205 56 G C -0.082 174.740 174.900 -0.130 0.000 1.203 56 G CA 0.899 46.033 45.100 0.057 0.000 0.929 56 G HN 0.740 nan 8.290 nan 0.000 0.498 57 Y N -2.158 118.098 120.300 -0.073 0.000 2.353 57 Y HA -0.339 4.202 4.550 -0.015 0.000 0.357 57 Y C 0.680 176.501 175.900 -0.132 0.000 0.979 57 Y CA 0.057 58.078 58.100 -0.131 0.000 1.930 57 Y CB -1.859 36.535 38.460 -0.110 0.000 0.989 57 Y HN 0.724 nan 8.280 nan 0.000 0.724 58 T N 1.044 115.547 114.554 -0.085 0.000 0.541 58 T HA 0.048 4.389 4.350 -0.015 0.000 0.774 58 T C -0.819 173.756 174.700 -0.208 0.000 0.992 58 T CA 1.208 63.145 62.100 -0.272 0.000 4.077 58 T CB -0.386 68.241 68.868 -0.401 0.000 2.303 58 T HN 1.214 nan 8.240 nan 0.000 0.398 59 K N 2.564 122.759 120.400 -0.342 0.000 2.214 59 K HA 0.091 4.403 4.320 -0.015 0.000 0.381 59 K C -1.800 174.711 176.600 -0.149 0.000 1.577 59 K CA -0.286 55.973 56.287 -0.047 0.000 1.215 59 K CB 0.018 32.658 32.500 0.234 0.000 1.416 59 K HN 0.594 nan 8.250 nan 0.000 0.465 60 Y N 0.860 121.239 120.300 0.131 0.000 2.545 60 Y HA 0.422 4.963 4.550 -0.015 0.000 0.324 60 Y C 1.033 177.016 175.900 0.139 0.000 1.220 60 Y CA -0.715 57.419 58.100 0.057 0.000 1.290 60 Y CB 0.706 39.196 38.460 0.050 0.000 1.355 60 Y HN 0.521 nan 8.280 nan 0.000 0.516 61 N N 1.429 120.304 118.700 0.292 0.000 2.426 61 N HA 0.013 4.744 4.740 -0.015 0.000 0.257 61 N C -0.846 174.828 175.510 0.272 0.000 1.002 61 N CA -0.291 52.983 53.050 0.373 0.000 0.942 61 N CB 0.477 39.227 38.487 0.438 0.000 1.112 61 N HN 0.496 nan 8.380 nan 0.000 0.499 62 E N 3.327 123.656 120.200 0.215 0.000 2.558 62 E HA -0.128 4.213 4.350 -0.015 0.000 0.235 62 E C 0.071 176.694 176.600 0.038 0.000 1.217 62 E CA 0.853 57.321 56.400 0.114 0.000 0.955 62 E CB 0.181 29.941 29.700 0.099 0.000 1.027 62 E HN 0.737 nan 8.360 nan 0.000 0.491 63 K N 0.692 121.073 120.400 -0.032 0.000 2.712 63 K HA -0.106 4.206 4.320 -0.015 0.000 0.256 63 K C 1.100 177.516 176.600 -0.307 0.000 2.887 63 K CA -0.084 56.071 56.287 -0.221 0.000 1.499 63 K CB -0.878 31.403 32.500 -0.364 0.000 3.115 63 K HN 0.164 nan 8.250 nan 0.000 0.319 64 F N 3.168 123.141 119.950 0.038 0.000 2.407 64 F HA 0.141 4.659 4.527 -0.015 0.000 0.299 64 F C 1.255 177.000 175.800 -0.091 0.000 1.097 64 F CA 0.852 58.851 58.000 -0.001 0.000 1.422 64 F CB -0.171 38.846 39.000 0.029 0.000 1.067 64 F HN 0.037 nan 8.300 nan 0.000 0.539 65 K N 0.068 120.483 120.400 0.024 0.000 2.397 65 K HA 0.191 4.502 4.320 -0.015 0.000 0.265 65 K C 1.477 177.970 176.600 -0.178 0.000 0.982 65 K CA 0.907 57.089 56.287 -0.174 0.000 0.931 65 K CB 0.143 32.622 32.500 -0.034 0.000 0.943 65 K HN 0.341 nan 8.250 nan 0.000 0.501 66 G N 2.083 110.734 108.800 -0.250 0.000 2.353 66 G HA2 -0.371 3.580 3.960 -0.015 0.000 0.258 66 G HA3 -0.371 3.580 3.960 -0.015 0.000 0.258 66 G C 0.930 175.750 174.900 -0.134 0.000 1.013 66 G CA 1.071 46.078 45.100 -0.156 0.000 0.622 66 G HN 0.693 nan 8.290 nan 0.000 0.535 67 K N -0.119 120.203 120.400 -0.130 0.000 2.425 67 K HA 0.305 4.616 4.320 -0.015 0.000 0.201 67 K C 0.738 177.274 176.600 -0.106 0.000 1.128 67 K CA 1.001 57.236 56.287 -0.087 0.000 1.000 67 K CB 0.593 33.068 32.500 -0.041 0.000 0.961 67 K HN 0.396 nan 8.250 nan 0.000 0.555 68 T N -0.308 114.147 114.554 -0.165 0.000 2.919 68 T HA 0.439 4.780 4.350 -0.015 0.000 0.282 68 T C -0.924 173.606 174.700 -0.284 0.000 1.020 68 T CA -0.509 61.479 62.100 -0.186 0.000 0.994 68 T CB 1.892 70.697 68.868 -0.104 0.000 1.180 68 T HN -0.076 nan 8.240 nan 0.000 0.566 69 T N 1.629 116.099 114.554 -0.140 0.000 3.933 69 T HA 0.322 4.664 4.350 -0.015 0.000 0.357 69 T C -1.163 173.597 174.700 0.101 0.000 1.077 69 T CA -0.629 61.484 62.100 0.022 0.000 1.082 69 T CB 0.427 69.283 68.868 -0.020 0.000 1.158 69 T HN 0.353 nan 8.240 nan 0.000 0.472 70 L N 3.591 125.005 121.223 0.319 0.000 2.322 70 L HA 0.827 5.158 4.340 -0.015 0.000 0.279 70 L C 0.839 177.661 176.870 -0.081 0.000 1.036 70 L CA -0.623 54.251 54.840 0.055 0.000 0.807 70 L CB 1.744 43.828 42.059 0.041 0.000 1.226 70 L HN 0.874 nan 8.230 nan 0.000 0.433 71 T N -0.361 114.095 114.554 -0.164 0.000 2.654 71 T HA 0.782 5.123 4.350 -0.015 0.000 0.289 71 T C -0.772 173.871 174.700 -0.095 0.000 1.062 71 T CA -0.758 61.118 62.100 -0.372 0.000 1.041 71 T CB 2.138 70.865 68.868 -0.235 0.000 1.417 71 T HN 0.364 nan 8.240 nan 0.000 0.510 72 V N -0.424 119.463 119.914 -0.044 0.000 3.282 72 V HA 0.700 4.811 4.120 -0.015 0.000 0.295 72 V C -2.166 174.060 176.094 0.220 0.000 1.451 72 V CA -0.651 61.764 62.300 0.192 0.000 1.062 72 V CB 2.446 34.337 31.823 0.114 0.000 1.128 72 V HN 1.250 nan 8.190 nan 0.000 0.456 73 D N 1.578 122.160 120.400 0.304 0.000 2.328 73 D HA 0.365 4.996 4.640 -0.015 0.000 0.243 73 D C 0.588 177.017 176.300 0.216 0.000 1.324 73 D CA -0.335 53.794 54.000 0.215 0.000 0.966 73 D CB 1.381 42.318 40.800 0.227 0.000 1.324 73 D HN 0.502 nan 8.370 nan 0.000 0.549 74 K N 0.240 120.786 120.400 0.243 0.000 2.030 74 K HA -0.177 4.134 4.320 -0.015 0.000 0.222 74 K C 1.357 178.036 176.600 0.133 0.000 1.056 74 K CA 2.052 58.493 56.287 0.257 0.000 0.957 74 K CB -0.239 32.350 32.500 0.148 0.000 0.727 74 K HN 0.364 nan 8.250 nan 0.000 0.452 75 S N 0.168 115.913 115.700 0.074 0.000 2.889 75 S HA -0.046 4.415 4.470 -0.015 0.000 0.235 75 S C 1.167 175.761 174.600 -0.010 0.000 0.978 75 S CA 0.776 58.992 58.200 0.028 0.000 1.010 75 S CB -0.036 63.179 63.200 0.025 0.000 0.799 75 S HN 0.340 nan 8.310 nan 0.000 0.534 76 S N 0.027 115.697 115.700 -0.050 0.000 2.615 76 S HA 0.190 4.651 4.470 -0.015 0.000 0.277 76 S C 0.464 174.879 174.600 -0.307 0.000 1.068 76 S CA 0.400 58.529 58.200 -0.118 0.000 1.315 76 S CB -0.270 62.903 63.200 -0.045 0.000 1.193 76 S HN 0.316 nan 8.310 nan 0.000 0.656 77 S N 1.275 116.664 115.700 -0.518 0.000 3.587 77 S HA -0.118 4.343 4.470 -0.015 0.000 0.337 77 S C 0.052 173.813 174.600 -1.397 0.000 1.119 77 S CA 1.279 58.703 58.200 -1.293 0.000 0.976 77 S CB -2.181 60.588 63.200 -0.718 0.000 0.922 77 S HN 0.766 nan 8.310 nan 0.000 0.503 78 T N 1.407 115.437 114.554 -0.872 0.000 2.888 78 T HA 0.757 5.098 4.350 -0.015 0.000 0.284 78 T C 0.037 174.554 174.700 -0.304 0.000 1.017 78 T CA 0.066 61.819 62.100 -0.578 0.000 1.022 78 T CB 1.900 70.445 68.868 -0.537 0.000 1.013 78 T HN 0.530 nan 8.240 nan 0.000 0.465 79 A N 2.232 124.912 122.820 -0.233 0.000 2.355 79 A HA 0.811 5.122 4.320 -0.015 0.000 0.317 79 A C -1.685 175.871 177.584 -0.047 0.000 1.094 79 A CA -0.696 51.398 52.037 0.095 0.000 0.764 79 A CB 0.773 19.975 19.000 0.336 0.000 1.230 79 A HN 0.804 nan 8.150 nan 0.000 0.448 80 Y N 0.465 120.857 120.300 0.152 0.000 2.485 80 Y HA 0.692 5.233 4.550 -0.014 0.000 0.345 80 Y C 0.035 175.731 175.900 -0.339 0.000 0.998 80 Y CA -0.658 57.417 58.100 -0.042 0.000 1.059 80 Y CB 2.424 40.833 38.460 -0.085 0.000 1.234 80 Y HN 0.693 nan 8.280 nan 0.000 0.461 81 M N 3.251 122.570 119.600 -0.469 0.000 2.204 81 M HA 0.365 4.836 4.480 -0.015 0.000 0.293 81 M C -1.589 174.462 176.300 -0.416 0.000 0.994 81 M CA -0.589 54.271 55.300 -0.734 0.000 0.925 81 M CB 1.659 33.349 32.600 -1.517 0.000 1.577 81 M HN 0.829 nan 8.290 nan 0.000 0.439 82 Q N 5.454 125.079 119.800 -0.291 0.000 2.394 82 Q HA 0.511 4.842 4.340 -0.015 0.000 0.259 82 Q C -1.920 173.959 176.000 -0.202 0.000 1.021 82 Q CA -0.495 55.183 55.803 -0.208 0.000 0.805 82 Q CB 1.301 29.953 28.738 -0.143 0.000 1.226 82 Q HN 0.828 nan 8.270 nan 0.000 0.476 83 L N 3.450 124.546 121.223 -0.213 0.000 2.399 83 L HA 0.560 4.891 4.340 -0.015 0.000 0.266 83 L C 0.070 176.876 176.870 -0.106 0.000 1.114 83 L CA -0.361 54.379 54.840 -0.168 0.000 0.804 83 L CB 1.217 43.159 42.059 -0.195 0.000 1.146 83 L HN 0.693 nan 8.230 nan 0.000 0.451 84 R N -0.189 120.266 120.500 -0.074 0.000 2.905 84 R HA 0.378 4.709 4.340 -0.015 0.000 0.260 84 R C -0.368 175.913 176.300 -0.032 0.000 1.086 84 R CA -0.679 55.388 56.100 -0.054 0.000 0.978 84 R CB 1.901 32.165 30.300 -0.060 0.000 1.215 84 R HN 0.578 nan 8.270 nan 0.000 0.480 85 S N 0.571 116.255 115.700 -0.026 0.000 3.447 85 S HA -0.176 4.285 4.470 -0.015 0.000 0.371 85 S C 0.042 174.641 174.600 -0.002 0.000 0.951 85 S CA 0.244 58.435 58.200 -0.015 0.000 1.269 85 S CB -1.681 61.508 63.200 -0.018 0.000 0.919 85 S HN 0.334 nan 8.310 nan 0.000 0.516 86 L N 0.677 121.901 121.223 0.001 0.000 2.467 86 L HA 0.513 4.845 4.340 -0.015 0.000 0.270 86 L C 0.914 177.801 176.870 0.028 0.000 1.205 86 L CA 0.458 55.309 54.840 0.019 0.000 0.828 86 L CB 0.820 42.891 42.059 0.019 0.000 1.101 86 L HN 0.483 nan 8.230 nan 0.000 0.479 87 T N -0.633 113.948 114.554 0.046 0.000 2.786 87 T HA 0.173 4.514 4.350 -0.015 0.000 0.316 87 T C 0.802 175.539 174.700 0.061 0.000 1.503 87 T CA -0.042 62.084 62.100 0.043 0.000 1.019 87 T CB 1.298 70.186 68.868 0.033 0.000 1.415 87 T HN 0.608 nan 8.240 nan 0.000 0.496 88 S N 1.227 116.957 115.700 0.051 0.000 2.425 88 S HA -0.271 4.190 4.470 -0.015 0.000 0.256 88 S C 1.687 176.334 174.600 0.078 0.000 1.101 88 S CA 2.368 60.603 58.200 0.057 0.000 1.188 88 S CB -0.764 62.459 63.200 0.038 0.000 1.085 88 S HN 0.826 nan 8.310 nan 0.000 0.439 89 E N 0.838 121.084 120.200 0.076 0.000 2.147 89 E HA -0.239 4.102 4.350 -0.015 0.000 0.199 89 E C 1.053 177.739 176.600 0.143 0.000 1.005 89 E CA 1.547 58.005 56.400 0.096 0.000 0.810 89 E CB -0.179 29.570 29.700 0.082 0.000 0.736 89 E HN 0.514 nan 8.360 nan 0.000 0.460 90 D N 0.324 120.817 120.400 0.156 0.000 2.371 90 D HA -0.030 4.601 4.640 -0.015 0.000 0.221 90 D C 0.154 176.612 176.300 0.264 0.000 0.986 90 D CA 0.301 54.441 54.000 0.234 0.000 0.899 90 D CB 0.056 40.966 40.800 0.182 0.000 0.902 90 D HN -0.056 nan 8.370 nan 0.000 0.530 91 S N 0.540 116.346 115.700 0.176 0.000 2.481 91 S HA 0.430 4.891 4.470 -0.015 0.000 0.282 91 S C 0.379 175.041 174.600 0.104 0.000 1.243 91 S CA -0.219 58.074 58.200 0.155 0.000 1.078 91 S CB 0.861 64.132 63.200 0.119 0.000 0.916 91 S HN 0.397 nan 8.310 nan 0.000 0.495 92 A N 3.449 126.304 122.820 0.058 0.000 2.375 92 A HA 0.602 4.914 4.320 -0.015 0.000 0.299 92 A C -1.444 175.974 177.584 -0.277 0.000 1.044 92 A CA -0.725 51.229 52.037 -0.137 0.000 0.585 92 A CB 0.431 19.274 19.000 -0.261 0.000 1.438 92 A HN 0.511 nan 8.150 nan 0.000 0.574 93 V N 0.254 119.919 119.914 -0.415 0.000 2.532 93 V HA 0.585 4.696 4.120 -0.015 0.000 0.295 93 V C -1.307 174.350 176.094 -0.728 0.000 1.041 93 V CA -0.148 61.880 62.300 -0.454 0.000 0.926 93 V CB 1.077 32.625 31.823 -0.457 0.000 0.992 93 V HN 0.663 nan 8.190 nan 0.000 0.457 94 Y N 3.728 123.885 120.300 -0.239 0.000 2.326 94 Y HA 0.650 5.192 4.550 -0.014 0.000 0.331 94 Y C -0.381 175.462 175.900 -0.094 0.000 0.962 94 Y CA -0.526 57.549 58.100 -0.042 0.000 1.167 94 Y CB 1.405 39.944 38.460 0.132 0.000 1.148 94 Y HN 0.495 nan 8.280 nan 0.000 0.463 95 F N 2.134 122.227 119.950 0.238 0.000 2.470 95 F HA 0.677 5.195 4.527 -0.016 0.000 0.329 95 F C 0.124 175.753 175.800 -0.286 0.000 1.072 95 F CA -1.239 56.811 58.000 0.083 0.000 0.989 95 F CB 1.182 40.360 39.000 0.296 0.000 1.193 95 F HN 0.452 nan 8.300 nan 0.000 0.481 96 c N 0.791 119.180 118.600 -0.352 0.000 2.455 96 c HA 0.982 5.543 4.570 -0.015 0.000 0.320 96 c C -0.376 173.300 174.090 -0.689 0.000 1.226 96 c CA -0.870 54.907 56.329 -0.920 0.000 1.569 96 c CB 0.219 41.931 42.510 -1.331 0.000 2.200 96 c HN 1.073 nan 8.230 nan 0.000 0.491 97 A N 3.288 125.580 122.820 -0.880 0.000 2.435 97 A HA 0.853 5.165 4.320 -0.015 0.000 0.304 97 A C -0.491 176.790 177.584 -0.505 0.000 1.064 97 A CA -0.673 50.816 52.037 -0.912 0.000 0.727 97 A CB 1.104 19.034 19.000 -1.784 0.000 1.284 97 A HN 1.030 nan 8.150 nan 0.000 0.415 98 R N 1.351 121.684 120.500 -0.278 0.000 2.357 98 R HA 0.505 4.836 4.340 -0.015 0.000 0.296 98 R C -0.699 175.603 176.300 0.004 0.000 1.052 98 R CA -0.076 55.958 56.100 -0.111 0.000 0.988 98 R CB 0.678 30.864 30.300 -0.189 0.000 1.025 98 R HN 0.703 nan 8.270 nan 0.000 0.469 99 S N 2.602 118.400 115.700 0.163 0.000 2.525 99 S HA 0.357 4.819 4.470 -0.015 0.000 0.278 99 S C -0.746 173.977 174.600 0.205 0.000 1.234 99 S CA -0.743 57.608 58.200 0.252 0.000 1.058 99 S CB 1.784 65.220 63.200 0.394 0.000 0.983 99 S HN 0.478 nan 8.310 nan 0.000 0.495 100 V N 3.425 123.321 119.914 -0.029 0.000 3.102 100 V HA 0.753 4.864 4.120 -0.015 0.000 0.312 100 V C -1.903 174.139 176.094 -0.087 0.000 1.135 100 V CA -0.788 61.487 62.300 -0.042 0.000 1.022 100 V CB 2.183 33.813 31.823 -0.322 0.000 1.056 100 V HN 0.872 nan 8.190 nan 0.000 0.436 101 Y N 4.134 124.389 120.300 -0.076 0.000 2.499 101 Y HA 0.739 5.280 4.550 -0.014 0.000 0.347 101 Y C -1.801 174.166 175.900 0.112 0.000 0.987 101 Y CA -0.989 57.023 58.100 -0.146 0.000 1.044 101 Y CB 2.167 40.483 38.460 -0.241 0.000 1.245 101 Y HN 0.732 nan 8.280 nan 0.000 0.461 102 Y N 3.920 123.691 120.300 -0.882 0.000 2.294 102 Y HA 0.436 4.977 4.550 -0.014 0.000 0.329 102 Y C 0.126 175.565 175.900 -0.769 0.000 1.135 102 Y CA -0.680 57.084 58.100 -0.560 0.000 1.213 102 Y CB 1.203 39.581 38.460 -0.135 0.000 1.141 102 Y HN 0.959 nan 8.280 nan 0.000 0.446 103 G N 3.595 111.765 108.800 -1.049 0.000 2.334 103 G HA2 0.121 4.072 3.960 -0.015 0.000 0.279 103 G HA3 0.121 4.072 3.960 -0.015 0.000 0.279 103 G C 1.119 175.719 174.900 -0.499 0.000 0.918 103 G CA 1.169 45.879 45.100 -0.650 0.000 1.314 103 G HN 2.164 nan 8.290 nan 0.000 0.463 104 G N -1.457 107.061 108.800 -0.472 0.000 2.199 104 G HA2 0.070 4.021 3.960 -0.015 0.000 0.254 104 G HA3 0.070 4.021 3.960 -0.015 0.000 0.254 104 G C 0.700 175.438 174.900 -0.269 0.000 0.982 104 G CA 1.334 46.334 45.100 -0.167 0.000 0.632 104 G HN 2.562 nan 8.290 nan 0.000 0.529 105 S N -0.608 114.724 115.700 -0.613 0.000 2.513 105 S HA 0.790 5.251 4.470 -0.015 0.000 0.299 105 S C -0.844 173.456 174.600 -0.500 0.000 1.087 105 S CA -0.786 57.191 58.200 -0.372 0.000 1.012 105 S CB 1.887 64.972 63.200 -0.191 0.000 1.044 105 S HN 0.536 nan 8.310 nan 0.000 0.485 106 Y N 2.807 123.141 120.300 0.056 0.000 2.328 106 Y HA 0.529 5.070 4.550 -0.015 0.000 0.333 106 Y C -0.277 175.634 175.900 0.018 0.000 0.958 106 Y CA -0.797 57.342 58.100 0.066 0.000 1.167 106 Y CB 1.115 39.572 38.460 -0.004 0.000 1.151 106 Y HN 0.803 nan 8.280 nan 0.000 0.470 107 Y N -0.167 120.113 120.300 -0.034 0.000 2.545 107 Y HA 0.774 5.315 4.550 -0.015 0.000 0.348 107 Y C -1.500 174.412 175.900 0.019 0.000 1.002 107 Y CA -2.244 55.758 58.100 -0.164 0.000 1.039 107 Y CB 1.053 39.433 38.460 -0.134 0.000 1.271 107 Y HN 0.241 nan 8.280 nan 0.000 0.467 108 F N 2.964 122.993 119.950 0.131 0.000 2.444 108 F HA 0.192 4.710 4.527 -0.015 0.000 0.360 108 F C 0.854 176.696 175.800 0.071 0.000 1.106 108 F CA -1.517 56.481 58.000 -0.004 0.000 1.170 108 F CB 0.571 39.552 39.000 -0.032 0.000 1.113 108 F HN 0.737 nan 8.300 nan 0.000 0.521 109 D N 1.912 122.322 120.400 0.017 0.000 2.338 109 D HA -0.058 4.573 4.640 -0.015 0.000 0.224 109 D C -0.230 175.928 176.300 -0.236 0.000 0.967 109 D CA 0.740 54.657 54.000 -0.137 0.000 0.896 109 D CB -0.311 40.248 40.800 -0.401 0.000 1.028 109 D HN 0.399 nan 8.370 nan 0.000 0.493 110 Y N -0.649 119.681 120.300 0.049 0.000 2.341 110 Y HA 0.418 4.959 4.550 -0.015 0.000 0.338 110 Y C -0.624 175.298 175.900 0.037 0.000 0.965 110 Y CA -1.341 56.811 58.100 0.086 0.000 1.108 110 Y CB 1.326 39.745 38.460 -0.068 0.000 1.180 110 Y HN -0.189 nan 8.280 nan 0.000 0.458 111 W N 1.531 122.887 121.300 0.094 0.000 2.570 111 W HA 0.669 5.322 4.660 -0.013 0.000 0.337 111 W C 0.461 177.016 176.519 0.060 0.000 1.067 111 W CA -0.996 56.364 57.345 0.025 0.000 1.229 111 W CB 1.143 30.578 29.460 -0.041 0.000 1.355 111 W HN 0.628 nan 8.180 nan 0.000 0.555 112 G N 1.000 109.948 108.800 0.246 0.000 2.557 112 G HA2 0.219 4.170 3.960 -0.015 0.000 0.292 112 G HA3 0.219 4.170 3.960 -0.015 0.000 0.292 112 G C 0.589 175.657 174.900 0.279 0.000 1.237 112 G CA -0.456 44.747 45.100 0.171 0.000 0.978 112 G HN 0.513 nan 8.290 nan 0.000 0.498 113 Q N -0.195 119.715 119.800 0.182 0.000 2.488 113 Q HA 0.187 4.519 4.340 -0.015 0.000 0.211 113 Q C 0.920 177.027 176.000 0.178 0.000 0.967 113 Q CA 0.928 56.841 55.803 0.183 0.000 0.926 113 Q CB -0.686 28.110 28.738 0.095 0.000 0.992 113 Q HN 1.723 nan 8.270 nan 0.000 0.506 114 G N 1.073 109.963 108.800 0.150 0.000 2.787 114 G HA2 -0.191 3.761 3.960 -0.015 0.000 0.685 114 G HA3 -0.191 3.761 3.960 -0.015 0.000 0.685 114 G C -0.357 174.487 174.900 -0.093 0.000 1.437 114 G CA -0.076 44.949 45.100 -0.125 0.000 0.872 114 G HN 0.765 nan 8.290 nan 0.000 0.566 115 T N -2.077 112.426 114.554 -0.085 0.000 2.906 115 T HA 0.775 5.116 4.350 -0.015 0.000 0.295 115 T C -0.188 174.517 174.700 0.008 0.000 1.061 115 T CA -0.033 62.070 62.100 0.004 0.000 1.000 115 T CB 2.406 71.326 68.868 0.086 0.000 1.103 115 T HN 1.000 nan 8.240 nan 0.000 0.486 116 T N 2.111 116.679 114.554 0.023 0.000 2.829 116 T HA 0.627 4.968 4.350 -0.015 0.000 0.282 116 T C -0.953 173.806 174.700 0.098 0.000 0.990 116 T CA -0.530 61.593 62.100 0.037 0.000 1.028 116 T CB 0.813 69.684 68.868 0.004 0.000 0.951 116 T HN 0.632 nan 8.240 nan 0.000 0.460 117 L N 3.600 124.915 121.223 0.153 0.000 2.346 117 L HA 0.731 5.062 4.340 -0.015 0.000 0.274 117 L C -0.608 176.351 176.870 0.149 0.000 1.007 117 L CA -0.020 54.921 54.840 0.168 0.000 0.818 117 L CB 2.240 44.457 42.059 0.263 0.000 1.284 117 L HN 0.573 nan 8.230 nan 0.000 0.424 118 T N 4.075 118.713 114.554 0.138 0.000 2.906 118 T HA 0.436 4.777 4.350 -0.015 0.000 0.302 118 T C -0.909 173.888 174.700 0.162 0.000 1.002 118 T CA -0.365 61.832 62.100 0.162 0.000 0.988 118 T CB 1.262 70.242 68.868 0.188 0.000 0.972 118 T HN 0.309 nan 8.240 nan 0.000 0.447 119 V N 3.520 123.518 119.914 0.140 0.000 2.320 119 V HA 0.679 4.790 4.120 -0.015 0.000 0.265 119 V C 0.299 176.452 176.094 0.098 0.000 1.048 119 V CA -0.210 62.155 62.300 0.108 0.000 0.865 119 V CB 0.519 32.393 31.823 0.086 0.000 1.043 119 V HN 0.905 nan 8.190 nan 0.000 0.474 120 S N 3.011 118.773 115.700 0.104 0.000 2.596 120 S HA 0.518 4.979 4.470 -0.015 0.000 0.270 120 S C 0.468 175.064 174.600 -0.007 0.000 1.155 120 S CA 0.133 58.359 58.200 0.044 0.000 0.827 120 S CB 2.300 65.561 63.200 0.103 0.000 1.130 120 S HN 0.813 nan 8.310 nan 0.000 0.467 121 S N 1.335 116.979 115.700 -0.094 0.000 2.593 121 S HA 0.578 5.039 4.470 -0.015 0.000 0.236 121 S C 0.657 175.143 174.600 -0.191 0.000 0.991 121 S CA 0.112 58.255 58.200 -0.095 0.000 0.963 121 S CB 0.030 63.187 63.200 -0.071 0.000 0.865 121 S HN 1.098 nan 8.310 nan 0.000 0.488 122 A N 2.243 124.821 122.820 -0.404 0.000 2.406 122 A HA 0.544 4.856 4.320 -0.015 0.000 0.243 122 A C 0.420 177.744 177.584 -0.434 0.000 1.082 122 A CA -0.115 51.518 52.037 -0.674 0.000 0.786 122 A CB 0.340 18.365 19.000 -1.625 0.000 1.029 122 A HN 0.316 nan 8.150 nan 0.000 0.495 123 K N 0.089 120.331 120.400 -0.262 0.000 2.245 123 K HA 0.479 4.790 4.320 -0.015 0.000 0.234 123 K C -0.239 176.475 176.600 0.190 0.000 1.021 123 K CA -0.381 55.905 56.287 -0.002 0.000 0.898 123 K CB 1.064 33.563 32.500 -0.003 0.000 1.163 123 K HN 0.710 nan 8.250 nan 0.000 0.459 124 T N 1.436 116.131 114.554 0.235 0.000 2.851 124 T HA 0.281 4.622 4.350 -0.015 0.000 0.298 124 T C -0.204 174.644 174.700 0.248 0.000 0.977 124 T CA -0.152 62.134 62.100 0.311 0.000 1.126 124 T CB 0.259 69.253 68.868 0.209 0.000 0.916 124 T HN 0.333 nan 8.240 nan 0.000 0.529 125 T N 5.210 119.953 114.554 0.315 0.000 2.937 125 T HA 0.403 4.745 4.350 -0.015 0.000 0.297 125 T C -2.734 172.085 174.700 0.199 0.000 0.991 125 T CA -1.253 60.974 62.100 0.212 0.000 0.990 125 T CB 1.729 70.697 68.868 0.166 0.000 0.991 125 T HN 0.219 nan 8.240 nan 0.000 0.440 126 P HA 0.211 nan 4.420 nan 0.000 0.269 126 P C -2.340 174.955 177.300 -0.010 0.000 1.209 126 P CA -1.070 62.084 63.100 0.090 0.000 0.776 126 P CB 0.007 31.753 31.700 0.077 0.000 0.876 127 P HA 0.131 nan 4.420 nan 0.000 0.281 127 P C -0.893 176.338 177.300 -0.117 0.000 1.249 127 P CA -0.162 62.884 63.100 -0.090 0.000 0.810 127 P CB 0.858 32.433 31.700 -0.208 0.000 1.008 128 S N 0.559 116.158 115.700 -0.168 0.000 2.480 128 S HA 0.327 4.789 4.470 -0.015 0.000 0.286 128 S C 0.009 174.303 174.600 -0.511 0.000 1.180 128 S CA -0.617 57.383 58.200 -0.334 0.000 1.075 128 S CB 0.796 63.755 63.200 -0.401 0.000 0.996 128 S HN 0.218 nan 8.310 nan 0.000 0.487 129 V N 4.993 124.658 119.914 -0.415 0.000 2.294 129 V HA 0.314 4.425 4.120 -0.015 0.000 0.272 129 V C -1.195 174.783 176.094 -0.192 0.000 1.027 129 V CA -0.626 61.496 62.300 -0.296 0.000 0.823 129 V CB -0.502 31.223 31.823 -0.164 0.000 1.030 129 V HN 0.722 nan 8.190 nan 0.000 0.457 130 Y N 5.205 125.522 120.300 0.029 0.000 2.352 130 Y HA 0.524 5.064 4.550 -0.016 0.000 0.326 130 Y C -2.165 173.768 175.900 0.054 0.000 1.166 130 Y CA -3.584 54.539 58.100 0.039 0.000 1.182 130 Y CB 0.651 39.137 38.460 0.044 0.000 1.216 130 Y HN 0.412 nan 8.280 nan 0.000 0.474 131 P HA 0.131 nan 4.420 nan 0.000 0.276 131 P C -0.838 176.558 177.300 0.160 0.000 1.235 131 P CA -0.146 63.054 63.100 0.167 0.000 0.772 131 P CB 0.620 32.396 31.700 0.126 0.000 0.871 132 L N 3.359 124.686 121.223 0.173 0.000 2.426 132 L HA 0.461 4.792 4.340 -0.015 0.000 0.255 132 L C 0.488 177.428 176.870 0.118 0.000 1.080 132 L CA -0.579 54.347 54.840 0.145 0.000 0.960 132 L CB -0.475 41.687 42.059 0.170 0.000 1.326 132 L HN 0.331 nan 8.230 nan 0.000 0.441 133 A N 4.289 127.162 122.820 0.089 0.000 2.304 133 A HA 0.818 5.130 4.320 -0.015 0.000 0.271 133 A C -2.207 175.408 177.584 0.052 0.000 1.091 133 A CA -0.872 51.207 52.037 0.070 0.000 0.812 133 A CB -0.094 18.941 19.000 0.058 0.000 1.056 133 A HN 0.424 nan 8.150 nan 0.000 0.489 134 P HA 0.317 nan 4.420 nan 0.000 0.292 134 P C 0.353 177.668 177.300 0.024 0.000 1.287 134 P CA -0.039 63.078 63.100 0.029 0.000 0.800 134 P CB 1.508 33.220 31.700 0.021 0.000 0.945 135 G N 1.556 110.368 108.800 0.020 0.000 2.921 135 G HA2 0.113 4.064 3.960 -0.015 0.000 0.213 135 G HA3 0.113 4.064 3.960 -0.015 0.000 0.213 135 G C 0.116 175.023 174.900 0.012 0.000 1.143 135 G CA -0.016 45.093 45.100 0.016 0.000 0.764 135 G HN 0.668 nan 8.290 nan 0.000 0.542 136 S N -0.873 114.834 115.700 0.011 0.000 2.737 136 S HA 0.582 5.043 4.470 -0.015 0.000 0.269 136 S C 0.033 174.638 174.600 0.007 0.000 1.150 136 S CA 0.058 58.263 58.200 0.008 0.000 1.077 136 S CB 1.472 64.676 63.200 0.007 0.000 1.075 136 S HN 0.526 nan 8.310 nan 0.000 0.476 137 A N 2.441 125.265 122.820 0.006 0.000 2.426 137 A HA 0.638 4.949 4.320 -0.015 0.000 0.247 137 A C 1.539 179.125 177.584 0.004 0.000 1.389 137 A CA 0.325 52.365 52.037 0.005 0.000 1.129 137 A CB -1.062 17.940 19.000 0.004 0.000 0.928 137 A HN 1.311 nan 8.150 nan 0.000 0.557 138 A N -1.438 121.384 122.820 0.004 0.000 1.924 138 A HA 0.285 4.596 4.320 -0.015 0.000 0.211 138 A C 2.243 179.829 177.584 0.004 0.000 1.198 138 A CA 1.452 53.491 52.037 0.004 0.000 0.657 138 A CB -0.692 18.310 19.000 0.004 0.000 0.852 138 A HN 0.743 nan 8.150 nan 0.000 0.454 139 Q N -0.485 119.317 119.800 0.005 0.000 2.014 139 Q HA -0.046 4.285 4.340 -0.015 0.000 0.207 139 Q C 0.946 176.949 176.000 0.005 0.000 0.993 139 Q CA 1.962 57.768 55.803 0.005 0.000 0.850 139 Q CB -1.142 27.600 28.738 0.007 0.000 0.916 139 Q HN 0.498 nan 8.270 nan 0.000 0.417 140 T N 0.841 115.398 114.554 0.005 0.000 2.949 140 T HA 0.348 4.690 4.350 -0.015 0.000 0.300 140 T C -0.971 173.731 174.700 0.002 0.000 0.988 140 T CA -0.704 61.398 62.100 0.004 0.000 0.993 140 T CB 0.944 69.815 68.868 0.005 0.000 0.984 140 T HN 0.548 nan 8.240 nan 0.000 0.442 141 N N 1.305 120.006 118.700 0.001 0.000 2.525 141 N HA 0.123 4.854 4.740 -0.015 0.000 0.271 141 N C 0.217 175.726 175.510 -0.001 0.000 1.194 141 N CA 0.353 53.403 53.050 0.000 0.000 0.964 141 N CB 0.742 39.229 38.487 0.001 0.000 1.126 141 N HN 0.733 nan 8.380 nan 0.000 0.452 142 S N 0.128 115.827 115.700 -0.002 0.000 3.361 142 S HA -0.141 4.321 4.470 -0.015 0.000 0.288 142 S C -0.595 174.001 174.600 -0.007 0.000 1.269 142 S CA 0.678 58.876 58.200 -0.004 0.000 0.976 142 S CB -0.836 62.362 63.200 -0.003 0.000 1.162 142 S HN 0.610 nan 8.310 nan 0.000 0.643 143 M N -0.146 119.449 119.600 -0.009 0.000 2.490 143 M HA 0.451 4.922 4.480 -0.015 0.000 0.286 143 M C -0.726 175.564 176.300 -0.016 0.000 1.185 143 M CA -0.358 54.933 55.300 -0.015 0.000 0.912 143 M CB 2.127 34.718 32.600 -0.015 0.000 1.744 143 M HN -0.045 nan 8.290 nan 0.000 0.494 144 V N 0.507 120.406 119.914 -0.026 0.000 2.919 144 V HA 0.815 4.926 4.120 -0.015 0.000 0.316 144 V C -0.073 175.996 176.094 -0.041 0.000 1.077 144 V CA -0.597 61.688 62.300 -0.026 0.000 0.977 144 V CB 2.116 33.925 31.823 -0.024 0.000 1.039 144 V HN 0.900 nan 8.190 nan 0.000 0.441 145 T N 4.191 118.727 114.554 -0.031 0.000 2.934 145 T HA 0.587 4.929 4.350 -0.015 0.000 0.328 145 T C -0.471 174.209 174.700 -0.035 0.000 1.068 145 T CA -0.214 61.862 62.100 -0.041 0.000 1.018 145 T CB 0.386 69.252 68.868 -0.003 0.000 1.009 145 T HN 0.366 nan 8.240 nan 0.000 0.471 146 L N 1.944 123.110 121.223 -0.095 0.000 2.358 146 L HA 0.960 5.291 4.340 -0.015 0.000 0.268 146 L C 0.813 177.675 176.870 -0.012 0.000 1.032 146 L CA -0.851 53.965 54.840 -0.041 0.000 0.805 146 L CB 1.542 43.571 42.059 -0.050 0.000 1.253 146 L HN 0.731 nan 8.230 nan 0.000 0.452 147 G N -0.698 108.218 108.800 0.194 0.000 2.660 147 G HA2 0.505 4.456 3.960 -0.015 0.000 0.290 147 G HA3 0.505 4.456 3.960 -0.015 0.000 0.290 147 G C -2.306 172.872 174.900 0.463 0.000 1.432 147 G CA -0.302 45.019 45.100 0.368 0.000 0.807 147 G HN 0.604 nan 8.290 nan 0.000 0.485 148 c N 0.246 119.111 118.600 0.442 0.000 2.441 148 c HA 0.782 5.344 4.570 -0.015 0.000 0.318 148 c C -0.584 173.620 174.090 0.190 0.000 1.222 148 c CA -0.650 55.819 56.329 0.233 0.000 1.474 148 c CB 0.456 42.986 42.510 0.033 0.000 2.125 148 c HN 0.836 nan 8.230 nan 0.000 0.479 149 L N 6.041 127.359 121.223 0.159 0.000 2.313 149 L HA 0.774 5.105 4.340 -0.015 0.000 0.283 149 L C -0.884 176.007 176.870 0.035 0.000 1.013 149 L CA 0.025 54.956 54.840 0.153 0.000 0.816 149 L CB 1.549 43.744 42.059 0.226 0.000 1.236 149 L HN 0.466 nan 8.230 nan 0.000 0.419 150 V N 5.748 125.690 119.914 0.046 0.000 2.293 150 V HA 0.465 4.576 4.120 -0.015 0.000 0.275 150 V C -0.101 176.058 176.094 0.110 0.000 1.021 150 V CA -0.544 61.757 62.300 0.002 0.000 0.815 150 V CB 0.875 32.701 31.823 0.006 0.000 1.025 150 V HN 0.790 nan 8.190 nan 0.000 0.448 151 K N 2.820 123.226 120.400 0.010 0.000 2.328 151 K HA 0.686 4.998 4.320 -0.015 0.000 0.246 151 K C 0.838 177.474 176.600 0.059 0.000 0.955 151 K CA 0.149 56.478 56.287 0.071 0.000 0.817 151 K CB 1.889 34.443 32.500 0.090 0.000 1.208 151 K HN 0.753 nan 8.250 nan 0.000 0.432 152 G N 1.839 110.667 108.800 0.047 0.000 2.143 152 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.248 152 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.248 152 G C -0.454 174.492 174.900 0.077 0.000 0.991 152 G CA 0.943 46.064 45.100 0.035 0.000 0.689 152 G HN 0.672 nan 8.290 nan 0.000 0.522 153 Y N -1.594 118.726 120.300 0.033 0.000 2.392 153 Y HA 0.841 5.381 4.550 -0.015 0.000 0.323 153 Y C -0.253 175.834 175.900 0.311 0.000 1.291 153 Y CA -2.453 55.642 58.100 -0.008 0.000 1.345 153 Y CB 1.148 39.389 38.460 -0.365 0.000 1.320 153 Y HN 0.462 nan 8.280 nan 0.000 0.518 154 F N 2.853 123.011 119.950 0.347 0.000 2.660 154 F HA 0.464 4.982 4.527 -0.014 0.000 0.320 154 F C -3.007 173.070 175.800 0.462 0.000 1.099 154 F CA -1.690 56.557 58.000 0.412 0.000 1.061 154 F CB 1.917 41.058 39.000 0.237 0.000 1.300 154 F HN 0.484 nan 8.300 nan 0.000 0.479 155 P HA 0.311 nan 4.420 nan 0.000 0.336 155 P C -0.988 176.255 177.300 -0.095 0.000 1.288 155 P CA -0.233 62.495 63.100 -0.621 0.000 0.766 155 P CB 1.445 32.644 31.700 -0.834 0.000 1.461 156 E N -0.092 119.880 120.200 -0.380 0.000 2.342 156 E HA 0.269 4.610 4.350 -0.015 0.000 0.257 156 E C -1.620 174.889 176.600 -0.152 0.000 1.150 156 E CA -1.128 55.129 56.400 -0.239 0.000 0.926 156 E CB -0.219 29.223 29.700 -0.429 0.000 1.074 156 E HN 0.450 nan 8.360 nan 0.000 0.449 157 P HA 0.350 nan 4.420 nan 0.000 0.317 157 P C -0.859 176.377 177.300 -0.106 0.000 1.307 157 P CA -0.466 62.575 63.100 -0.099 0.000 0.749 157 P CB 0.913 32.560 31.700 -0.089 0.000 1.377 158 V N -1.192 118.632 119.914 -0.149 0.000 2.777 158 V HA 0.310 4.421 4.120 -0.015 0.000 0.306 158 V C -0.465 175.538 176.094 -0.152 0.000 1.112 158 V CA -0.357 61.801 62.300 -0.236 0.000 0.917 158 V CB 1.924 33.410 31.823 -0.561 0.000 1.018 158 V HN 0.694 nan 8.190 nan 0.000 0.426 159 T N 4.568 119.041 114.554 -0.135 0.000 2.772 159 T HA 0.643 4.985 4.350 -0.015 0.000 0.288 159 T C -0.623 174.002 174.700 -0.126 0.000 0.994 159 T CA -0.184 61.852 62.100 -0.106 0.000 0.951 159 T CB 0.854 69.669 68.868 -0.087 0.000 0.933 159 T HN 0.395 nan 8.240 nan 0.000 0.447 160 V N 4.460 124.304 119.914 -0.117 0.000 2.617 160 V HA 0.758 4.870 4.120 -0.015 0.000 0.298 160 V C 0.603 176.592 176.094 -0.176 0.000 1.048 160 V CA -0.522 61.676 62.300 -0.171 0.000 0.964 160 V CB 1.888 33.630 31.823 -0.135 0.000 1.004 160 V HN 0.923 nan 8.190 nan 0.000 0.466 161 T N 2.450 116.820 114.554 -0.307 0.000 2.932 161 T HA 0.498 4.840 4.350 -0.015 0.000 0.318 161 T C -2.102 172.355 174.700 -0.404 0.000 1.265 161 T CA -0.411 61.553 62.100 -0.225 0.000 1.036 161 T CB 0.958 69.760 68.868 -0.111 0.000 1.209 161 T HN 0.551 nan 8.240 nan 0.000 0.484 162 W N 3.121 124.406 121.300 -0.026 0.000 2.429 162 W HA 0.474 5.149 4.660 0.026 0.000 0.314 162 W C 0.491 176.999 176.519 -0.017 0.000 1.062 162 W CA -0.493 56.840 57.345 -0.019 0.000 1.211 162 W CB 0.601 30.048 29.460 -0.020 0.000 1.305 162 W HN 0.717 nan 8.180 nan 0.000 0.476 163 N N 2.209 121.015 118.700 0.176 0.000 2.688 163 N HA -0.252 4.479 4.740 -0.015 0.000 0.258 163 N C 0.447 175.991 175.510 0.058 0.000 1.016 163 N CA 1.536 54.649 53.050 0.105 0.000 0.747 163 N CB -1.597 36.962 38.487 0.120 0.000 0.895 163 N HN 0.563 nan 8.380 nan 0.000 0.543 164 S N -2.803 112.907 115.700 0.018 0.000 3.225 164 S HA -0.240 4.221 4.470 -0.015 0.000 0.308 164 S C 1.483 176.090 174.600 0.011 0.000 1.270 164 S CA 2.198 60.397 58.200 -0.001 0.000 1.011 164 S CB -1.293 61.906 63.200 -0.001 0.000 1.138 164 S HN 1.613 nan 8.310 nan 0.000 0.661 165 G N -0.865 107.958 108.800 0.039 0.000 2.278 165 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.210 165 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.210 165 G C 0.711 175.637 174.900 0.043 0.000 1.000 165 G CA 0.553 45.678 45.100 0.041 0.000 0.635 165 G HN 0.760 nan 8.290 nan 0.000 0.495 166 S N -0.458 115.266 115.700 0.040 0.000 2.528 166 S HA 0.130 4.592 4.470 -0.015 0.000 0.244 166 S C 0.581 175.203 174.600 0.036 0.000 0.982 166 S CA 1.209 59.428 58.200 0.031 0.000 0.953 166 S CB -0.081 63.135 63.200 0.027 0.000 0.754 166 S HN 0.714 nan 8.310 nan 0.000 0.529 167 L N 1.517 122.779 121.223 0.064 0.000 2.353 167 L HA 0.457 4.788 4.340 -0.015 0.000 0.270 167 L C 0.432 177.338 176.870 0.060 0.000 1.003 167 L CA 0.036 54.911 54.840 0.058 0.000 0.862 167 L CB 1.243 43.364 42.059 0.104 0.000 1.221 167 L HN -0.015 nan 8.230 nan 0.000 0.430 168 S N 0.176 115.881 115.700 0.008 0.000 2.817 168 S HA 0.345 4.806 4.470 -0.015 0.000 0.262 168 S C 0.225 174.791 174.600 -0.057 0.000 1.051 168 S CA -0.314 57.884 58.200 -0.004 0.000 1.185 168 S CB 0.143 63.346 63.200 0.005 0.000 1.152 168 S HN 0.434 nan 8.310 nan 0.000 0.653 169 S N 1.260 116.913 115.700 -0.077 0.000 2.451 169 S HA 0.681 5.142 4.470 -0.015 0.000 0.301 169 S C 0.865 175.373 174.600 -0.153 0.000 1.116 169 S CA -0.003 58.135 58.200 -0.104 0.000 1.093 169 S CB 1.115 64.271 63.200 -0.073 0.000 1.017 169 S HN 1.276 nan 8.310 nan 0.000 0.482 170 G N 1.182 109.860 108.800 -0.203 0.000 2.132 170 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.228 170 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.228 170 G C -0.171 174.508 174.900 -0.369 0.000 1.000 170 G CA 0.111 45.065 45.100 -0.244 0.000 0.693 170 G HN 0.915 nan 8.290 nan 0.000 0.515 171 V N 2.398 122.061 119.914 -0.417 0.000 2.357 171 V HA 0.673 4.784 4.120 -0.015 0.000 0.284 171 V C -0.319 175.504 176.094 -0.452 0.000 1.018 171 V CA -1.031 61.050 62.300 -0.363 0.000 0.841 171 V CB 0.997 32.716 31.823 -0.172 0.000 0.991 171 V HN 0.328 nan 8.190 nan 0.000 0.437 172 H N 4.180 123.157 119.070 -0.154 0.000 2.551 172 H HA 0.397 4.931 4.556 -0.036 0.000 0.321 172 H C -0.425 174.652 175.328 -0.418 0.000 1.028 172 H CA -0.461 55.389 56.048 -0.330 0.000 1.215 172 H CB 1.695 31.151 29.762 -0.509 0.000 1.414 172 H HN 0.587 nan 8.280 nan 0.000 0.480 173 T N 5.279 119.697 114.554 -0.227 0.000 2.781 173 T HA 0.211 4.552 4.350 -0.015 0.000 0.305 173 T C 0.332 174.912 174.700 -0.201 0.000 1.001 173 T CA -0.608 61.408 62.100 -0.139 0.000 0.950 173 T CB -0.345 68.518 68.868 -0.009 0.000 0.955 173 T HN 0.192 nan 8.240 nan 0.000 0.471 174 F N 3.594 123.623 119.950 0.133 0.000 2.529 174 F HA 0.312 4.830 4.527 -0.015 0.000 0.365 174 F C -1.562 174.299 175.800 0.101 0.000 1.102 174 F CA -2.256 55.809 58.000 0.108 0.000 1.271 174 F CB -0.371 38.689 39.000 0.100 0.000 1.120 174 F HN 0.328 nan 8.300 nan 0.000 0.579 175 P HA 0.117 nan 4.420 nan 0.000 0.266 175 P C -0.803 176.632 177.300 0.225 0.000 1.193 175 P CA -0.109 63.111 63.100 0.200 0.000 0.770 175 P CB 0.493 32.294 31.700 0.169 0.000 0.836 176 A N 2.495 125.443 122.820 0.213 0.000 2.351 176 A HA 0.503 4.814 4.320 -0.015 0.000 0.257 176 A C 0.094 177.818 177.584 0.233 0.000 1.087 176 A CA -0.248 51.941 52.037 0.252 0.000 0.798 176 A CB 0.062 19.248 19.000 0.310 0.000 1.033 176 A HN 0.450 nan 8.150 nan 0.000 0.488 177 V N 0.128 120.156 119.914 0.189 0.000 2.815 177 V HA 0.707 4.819 4.120 -0.015 0.000 0.314 177 V C -0.299 175.827 176.094 0.052 0.000 1.064 177 V CA -1.012 61.360 62.300 0.121 0.000 0.952 177 V CB 1.493 33.356 31.823 0.066 0.000 1.020 177 V HN 0.942 nan 8.190 nan 0.000 0.439 178 L N 2.770 123.968 121.223 -0.042 0.000 2.312 178 L HA 0.441 4.772 4.340 -0.015 0.000 0.287 178 L C 0.579 177.361 176.870 -0.147 0.000 1.091 178 L CA 0.680 55.382 54.840 -0.229 0.000 0.846 178 L CB 0.459 42.360 42.059 -0.264 0.000 1.219 178 L HN 1.021 nan 8.230 nan 0.000 0.439 179 Q N 1.919 121.636 119.800 -0.139 0.000 2.816 179 Q HA 0.212 4.543 4.340 -0.015 0.000 0.220 179 Q C 0.254 176.190 176.000 -0.107 0.000 1.143 179 Q CA 0.158 55.909 55.803 -0.087 0.000 0.714 179 Q CB 0.426 29.132 28.738 -0.052 0.000 4.503 179 Q HN 0.710 nan 8.270 nan 0.000 0.403 180 S N 2.087 117.738 115.700 -0.082 0.000 3.806 180 S HA -0.003 4.458 4.470 -0.015 0.000 0.218 180 S C -1.057 173.472 174.600 -0.119 0.000 1.146 180 S CA 0.522 58.672 58.200 -0.082 0.000 1.030 180 S CB -0.866 62.300 63.200 -0.055 0.000 1.617 180 S HN 0.589 nan 8.310 nan 0.000 0.487 181 D N 0.334 120.642 120.400 -0.154 0.000 2.911 181 D HA -0.170 4.462 4.640 -0.015 0.000 0.227 181 D C -0.212 175.933 176.300 -0.257 0.000 1.164 181 D CA 0.875 54.752 54.000 -0.205 0.000 0.782 181 D CB -1.356 39.332 40.800 -0.186 0.000 1.094 181 D HN 0.447 nan 8.370 nan 0.000 0.425 182 L N -1.417 119.657 121.223 -0.249 0.000 2.491 182 L HA 0.476 4.807 4.340 -0.015 0.000 0.254 182 L C -0.341 176.310 176.870 -0.366 0.000 1.048 182 L CA -1.205 53.518 54.840 -0.195 0.000 0.855 182 L CB 1.243 43.247 42.059 -0.091 0.000 1.466 182 L HN -0.235 nan 8.230 nan 0.000 0.409 183 Y N -0.622 119.461 120.300 -0.362 0.000 2.354 183 Y HA 0.591 5.132 4.550 -0.015 0.000 0.322 183 Y C 0.128 175.724 175.900 -0.507 0.000 1.253 183 Y CA -0.412 57.331 58.100 -0.595 0.000 1.272 183 Y CB 1.798 39.584 38.460 -1.123 0.000 1.255 183 Y HN 0.318 nan 8.280 nan 0.000 0.500 184 T N 4.146 118.681 114.554 -0.032 0.000 3.143 184 T HA 0.553 4.894 4.350 -0.015 0.000 0.312 184 T C -1.338 173.480 174.700 0.197 0.000 0.986 184 T CA -0.719 61.443 62.100 0.103 0.000 1.024 184 T CB 0.564 69.471 68.868 0.066 0.000 1.030 184 T HN 0.486 nan 8.240 nan 0.000 0.448 185 L N 0.608 122.001 121.223 0.283 0.000 2.303 185 L HA 1.063 5.395 4.340 -0.015 0.000 0.256 185 L C -0.216 176.794 176.870 0.234 0.000 1.034 185 L CA -0.885 54.116 54.840 0.268 0.000 0.832 185 L CB 1.624 43.860 42.059 0.296 0.000 1.403 185 L HN 0.620 nan 8.230 nan 0.000 0.419 186 S N -0.883 114.988 115.700 0.286 0.000 2.720 186 S HA 0.929 5.391 4.470 -0.015 0.000 0.287 186 S C -0.634 174.196 174.600 0.384 0.000 1.168 186 S CA -0.433 57.948 58.200 0.302 0.000 0.832 186 S CB 1.232 64.603 63.200 0.286 0.000 1.166 186 S HN 1.140 nan 8.310 nan 0.000 0.493 187 S N 0.100 116.036 115.700 0.394 0.000 2.537 187 S HA 0.742 5.204 4.470 -0.015 0.000 0.271 187 S C -1.410 173.467 174.600 0.461 0.000 1.148 187 S CA -0.274 58.161 58.200 0.391 0.000 0.868 187 S CB 1.269 64.698 63.200 0.382 0.000 1.115 187 S HN 1.550 nan 8.310 nan 0.000 0.461 188 S N 1.962 117.856 115.700 0.323 0.000 2.568 188 S HA 0.899 5.360 4.470 -0.015 0.000 0.293 188 S C -1.034 173.475 174.600 -0.152 0.000 1.089 188 S CA -0.708 57.590 58.200 0.163 0.000 0.945 188 S CB 1.560 64.905 63.200 0.241 0.000 1.077 188 S HN 1.363 nan 8.310 nan 0.000 0.485 189 V N 1.075 120.718 119.914 -0.453 0.000 2.971 189 V HA 0.798 4.909 4.120 -0.015 0.000 0.309 189 V C -1.254 174.602 176.094 -0.397 0.000 1.130 189 V CA -0.061 61.831 62.300 -0.681 0.000 0.964 189 V CB 2.292 33.197 31.823 -1.529 0.000 1.029 189 V HN 1.147 nan 8.190 nan 0.000 0.427 190 T N 5.242 119.625 114.554 -0.285 0.000 2.848 190 T HA 0.759 5.100 4.350 -0.015 0.000 0.285 190 T C -0.765 173.845 174.700 -0.151 0.000 0.995 190 T CA -0.188 61.812 62.100 -0.166 0.000 0.970 190 T CB 1.405 70.221 68.868 -0.085 0.000 0.976 190 T HN 1.294 nan 8.240 nan 0.000 0.441 191 V N 1.606 121.451 119.914 -0.114 0.000 3.181 191 V HA 0.829 4.941 4.120 -0.015 0.000 0.308 191 V C -3.152 172.911 176.094 -0.053 0.000 1.214 191 V CA -3.143 59.106 62.300 -0.084 0.000 1.053 191 V CB 1.635 33.406 31.823 -0.087 0.000 1.069 191 V HN 0.503 nan 8.190 nan 0.000 0.441 192 P HA 0.313 nan 4.420 nan 0.000 0.272 192 P C 0.687 177.975 177.300 -0.020 0.000 1.230 192 P CA 0.097 63.182 63.100 -0.025 0.000 0.788 192 P CB 0.814 32.502 31.700 -0.019 0.000 0.949 193 S N -0.068 115.624 115.700 -0.014 0.000 2.500 193 S HA -0.094 4.367 4.470 -0.015 0.000 0.239 193 S C 1.531 176.128 174.600 -0.006 0.000 0.989 193 S CA 1.310 59.505 58.200 -0.009 0.000 0.951 193 S CB -0.568 62.629 63.200 -0.006 0.000 0.759 193 S HN 0.472 nan 8.310 nan 0.000 0.523 194 S N 2.017 117.713 115.700 -0.006 0.000 2.356 194 S HA 0.052 4.513 4.470 -0.015 0.000 0.219 194 S C -0.685 173.914 174.600 -0.002 0.000 1.036 194 S CA 0.416 58.614 58.200 -0.003 0.000 0.965 194 S CB -1.610 61.588 63.200 -0.003 0.000 0.864 194 S HN 0.341 nan 8.310 nan 0.000 0.471 195 P HA -0.060 nan 4.420 nan 0.000 0.216 195 P C 0.652 177.954 177.300 0.004 0.000 1.150 195 P CA 1.215 64.314 63.100 -0.002 0.000 0.843 195 P CB 0.162 31.857 31.700 -0.010 0.000 0.787 196 R N -0.512 119.989 120.500 0.001 0.000 2.562 196 R HA 0.256 4.588 4.340 -0.015 0.000 0.298 196 R C -2.113 174.193 176.300 0.010 0.000 0.961 196 R CA -1.912 54.194 56.100 0.009 0.000 0.881 196 R CB 1.305 31.609 30.300 0.008 0.000 1.159 196 R HN -0.014 nan 8.270 nan 0.000 0.450 197 P HA 0.162 nan 4.420 nan 0.000 0.261 197 P C 0.411 177.723 177.300 0.019 0.000 1.352 197 P CA 0.006 63.119 63.100 0.021 0.000 0.891 197 P CB 0.647 32.362 31.700 0.024 0.000 1.383 198 S N 0.638 116.346 115.700 0.014 0.000 2.359 198 S HA -0.149 4.313 4.470 -0.015 0.000 0.222 198 S C 0.809 175.418 174.600 0.015 0.000 1.038 198 S CA 1.385 59.593 58.200 0.013 0.000 1.051 198 S CB -0.318 62.887 63.200 0.009 0.000 0.944 198 S HN 0.457 nan 8.310 nan 0.000 0.433 199 E N 0.310 120.520 120.200 0.016 0.000 2.212 199 E HA 0.424 4.765 4.350 -0.015 0.000 0.270 199 E C -0.445 176.173 176.600 0.030 0.000 0.956 199 E CA -0.450 55.962 56.400 0.020 0.000 0.825 199 E CB 1.125 30.835 29.700 0.017 0.000 1.167 199 E HN 0.002 nan 8.360 nan 0.000 0.400 200 T N 0.716 115.292 114.554 0.036 0.000 2.802 200 T HA 0.286 4.627 4.350 -0.015 0.000 0.305 200 T C -0.415 174.328 174.700 0.071 0.000 1.053 200 T CA -0.275 61.856 62.100 0.051 0.000 1.058 200 T CB 0.463 69.360 68.868 0.048 0.000 0.988 200 T HN 0.147 nan 8.240 nan 0.000 0.539 201 V N 1.842 121.819 119.914 0.105 0.000 2.671 201 V HA 0.392 4.503 4.120 -0.015 0.000 0.292 201 V C -0.443 175.793 176.094 0.238 0.000 1.115 201 V CA -0.777 61.627 62.300 0.174 0.000 0.918 201 V CB 2.169 34.077 31.823 0.142 0.000 1.036 201 V HN 1.012 nan 8.190 nan 0.000 0.445 202 T N 3.405 118.108 114.554 0.248 0.000 2.893 202 T HA 0.449 4.790 4.350 -0.015 0.000 0.293 202 T C -0.312 174.361 174.700 -0.046 0.000 1.027 202 T CA -0.467 61.711 62.100 0.130 0.000 0.988 202 T CB 1.504 70.396 68.868 0.041 0.000 1.043 202 T HN 0.843 nan 8.240 nan 0.000 0.461 203 c N 2.843 121.206 118.600 -0.394 0.000 2.307 203 c HA 0.676 5.238 4.570 -0.015 0.000 0.340 203 c C 0.080 173.879 174.090 -0.484 0.000 1.275 203 c CA -1.477 54.294 56.329 -0.929 0.000 1.811 203 c CB -1.336 40.435 42.510 -1.232 0.000 2.372 203 c HN 0.820 nan 8.230 nan 0.000 0.531 204 N N 1.664 120.104 118.700 -0.433 0.000 2.501 204 N HA 0.515 5.246 4.740 -0.015 0.000 0.245 204 N C -0.258 175.100 175.510 -0.253 0.000 0.974 204 N CA -0.414 52.483 53.050 -0.255 0.000 0.941 204 N CB 1.498 39.882 38.487 -0.172 0.000 1.122 204 N HN 0.822 nan 8.380 nan 0.000 0.507 205 V N -0.187 119.597 119.914 -0.217 0.000 2.732 205 V HA 0.989 5.100 4.120 -0.015 0.000 0.310 205 V C -0.330 175.679 176.094 -0.142 0.000 1.053 205 V CA -0.956 61.227 62.300 -0.195 0.000 0.957 205 V CB 1.424 33.123 31.823 -0.208 0.000 1.018 205 V HN 0.604 nan 8.190 nan 0.000 0.452 206 A N 2.891 125.634 122.820 -0.128 0.000 2.422 206 A HA 0.682 4.993 4.320 -0.015 0.000 0.302 206 A C -0.782 176.771 177.584 -0.052 0.000 1.041 206 A CA -0.533 51.453 52.037 -0.085 0.000 0.708 206 A CB 1.200 20.149 19.000 -0.086 0.000 1.257 206 A HN 1.208 nan 8.150 nan 0.000 0.414 207 H N 4.061 123.041 119.070 -0.151 0.000 2.423 207 H HA 0.251 4.798 4.556 -0.015 0.000 0.237 207 H C -2.201 173.070 175.328 -0.095 0.000 1.391 207 H CA -1.814 54.141 56.048 -0.155 0.000 1.453 207 H CB 1.227 30.895 29.762 -0.156 0.000 1.484 207 H HN 0.383 nan 8.280 nan 0.000 0.505 208 P HA -0.226 nan 4.420 nan 0.000 0.217 208 P C 1.382 178.522 177.300 -0.267 0.000 1.162 208 P CA 2.155 65.126 63.100 -0.215 0.000 0.901 208 P CB 0.131 31.726 31.700 -0.175 0.000 0.793 209 A N -1.453 121.111 122.820 -0.427 0.000 2.234 209 A HA -0.097 4.214 4.320 -0.015 0.000 0.216 209 A C 1.751 179.205 177.584 -0.216 0.000 1.167 209 A CA 1.811 53.658 52.037 -0.317 0.000 0.698 209 A CB -0.913 17.887 19.000 -0.333 0.000 0.779 209 A HN 0.215 nan 8.150 nan 0.000 0.475 210 S N -1.479 114.085 115.700 -0.226 0.000 2.733 210 S HA 0.230 4.691 4.470 -0.015 0.000 0.247 210 S C 0.534 175.133 174.600 -0.002 0.000 1.043 210 S CA 0.362 58.559 58.200 -0.005 0.000 1.066 210 S CB 0.372 63.712 63.200 0.233 0.000 1.045 210 S HN 0.529 nan 8.310 nan 0.000 0.586 211 S N 2.042 117.713 115.700 -0.049 0.000 3.614 211 S HA -0.135 4.327 4.470 -0.015 0.000 0.360 211 S C 0.037 174.631 174.600 -0.010 0.000 1.023 211 S CA 0.798 58.979 58.200 -0.031 0.000 1.114 211 S CB -1.567 61.621 63.200 -0.018 0.000 0.907 211 S HN 0.612 nan 8.310 nan 0.000 0.470 212 T N 1.557 116.112 114.554 0.002 0.000 2.824 212 T HA 0.632 4.973 4.350 -0.015 0.000 0.280 212 T C -0.198 174.495 174.700 -0.011 0.000 0.995 212 T CA -0.628 61.482 62.100 0.016 0.000 1.009 212 T CB 1.601 70.509 68.868 0.067 0.000 0.955 212 T HN 0.121 nan 8.240 nan 0.000 0.452 213 K N 2.625 123.011 120.400 -0.024 0.000 2.637 213 K HA 0.567 4.878 4.320 -0.015 0.000 0.248 213 K C -1.716 174.855 176.600 -0.049 0.000 0.971 213 K CA -0.554 55.707 56.287 -0.044 0.000 0.858 213 K CB 1.018 33.493 32.500 -0.042 0.000 1.170 213 K HN 0.399 nan 8.250 nan 0.000 0.443 214 V N 3.470 123.342 119.914 -0.070 0.000 2.495 214 V HA 0.529 4.640 4.120 -0.015 0.000 0.298 214 V C -0.840 175.197 176.094 -0.094 0.000 1.031 214 V CA -0.830 61.426 62.300 -0.074 0.000 0.871 214 V CB 1.996 33.768 31.823 -0.084 0.000 0.988 214 V HN 0.671 nan 8.190 nan 0.000 0.432 215 D N 3.565 123.920 120.400 -0.074 0.000 2.454 215 D HA 0.324 4.955 4.640 -0.015 0.000 0.247 215 D C -0.484 175.780 176.300 -0.061 0.000 1.129 215 D CA -0.555 53.396 54.000 -0.081 0.000 0.877 215 D CB 2.089 42.855 40.800 -0.057 0.000 1.082 215 D HN 0.310 nan 8.370 nan 0.000 0.537 216 K N 1.779 122.130 120.400 -0.081 0.000 2.292 216 K HA 0.155 4.466 4.320 -0.015 0.000 0.270 216 K C -0.089 176.509 176.600 -0.002 0.000 1.062 216 K CA -0.587 55.679 56.287 -0.035 0.000 0.916 216 K CB 0.944 33.424 32.500 -0.033 0.000 1.166 216 K HN 0.080 nan 8.250 nan 0.000 0.458 217 K N 4.581 124.997 120.400 0.026 0.000 2.368 217 K HA 0.119 4.430 4.320 -0.015 0.000 0.282 217 K C -0.382 176.269 176.600 0.084 0.000 1.035 217 K CA -0.395 55.927 56.287 0.058 0.000 0.973 217 K CB 0.468 32.995 32.500 0.046 0.000 0.957 217 K HN 0.437 nan 8.250 nan 0.000 0.474 218 I N 6.673 127.317 120.570 0.124 0.000 2.301 218 I HA 0.084 4.245 4.170 -0.015 0.000 0.292 218 I C 0.118 176.291 176.117 0.093 0.000 1.046 218 I CA -0.362 61.018 61.300 0.132 0.000 1.282 218 I CB 0.496 38.613 38.000 0.195 0.000 1.409 218 I HN 0.401 nan 8.210 nan 0.000 0.484 219 V N 6.288 126.246 119.914 0.074 0.000 2.815 219 V HA 0.734 4.845 4.120 -0.015 0.000 0.314 219 V C -2.426 173.697 176.094 0.049 0.000 1.064 219 V CA -1.901 60.432 62.300 0.055 0.000 0.952 219 V CB 1.417 33.267 31.823 0.045 0.000 1.020 219 V HN 0.457 nan 8.190 nan 0.000 0.439 220 P HA 0.330 nan 4.420 nan 0.000 0.293 220 P C 0.356 177.673 177.300 0.028 0.000 1.285 220 P CA 0.077 63.196 63.100 0.031 0.000 0.775 220 P CB 0.084 31.799 31.700 0.025 0.000 1.351 221 R N -1.160 119.354 120.500 0.022 0.000 3.895 221 R HA -0.205 4.127 4.340 -0.015 0.000 0.431 221 R C -0.683 175.629 176.300 0.019 0.000 0.241 221 R CA 2.270 58.380 56.100 0.018 0.000 1.369 221 R CB -1.813 28.497 30.300 0.016 0.000 1.017 221 R HN 0.670 nan 8.270 nan 0.000 0.556 222 D N 0.000 120.409 120.400 0.016 0.000 6.856 222 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 222 D CA 0.000 54.008 54.000 0.013 0.000 0.868 222 D CB 0.000 40.804 40.800 0.006 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683