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 1jnh_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScRTSGYSFT TYWMQWVRQR PGQGLEWIAA DATA SEQUENCE IYPGDDDARY TQKFKGKATL TADRSSSIVY LQLNSLTSED SAVYScSRGR DATA SEQUENCE SLYYTMDYWG QGTSVTVXXX TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVSWN TGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVP 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 0.000 176.544 176.600 -0.093 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 2 V N 2.541 122.399 119.914 -0.094 0.000 2.394 2 V HA 0.552 4.672 4.120 0.000 0.000 0.282 2 V C -0.007 176.099 176.094 0.020 0.000 1.031 2 V CA -0.275 61.904 62.300 -0.201 0.000 0.881 2 V CB 1.555 33.008 31.823 -0.617 0.000 0.982 2 V HN 0.183 nan 8.190 nan 0.000 0.451 3 Q N 4.854 124.599 119.800 -0.092 0.000 2.386 3 Q HA 0.668 5.008 4.340 0.000 0.000 0.274 3 Q C -1.999 173.943 176.000 -0.096 0.000 1.011 3 Q CA -0.929 54.864 55.803 -0.016 0.000 0.867 3 Q CB 2.269 30.988 28.738 -0.031 0.000 1.409 3 Q HN 0.568 nan 8.270 nan 0.000 0.395 4 L N 2.300 123.502 121.223 -0.035 0.000 2.337 4 L HA 0.414 4.754 4.340 0.000 0.000 0.269 4 L C -0.499 176.331 176.870 -0.067 0.000 1.018 4 L CA -0.443 54.353 54.840 -0.073 0.000 0.876 4 L CB 1.717 43.744 42.059 -0.054 0.000 1.236 4 L HN 0.669 nan 8.230 nan 0.000 0.436 5 Q N 3.696 123.445 119.800 -0.085 0.000 2.322 5 Q HA 0.297 4.637 4.340 0.000 0.000 0.256 5 Q C -0.728 175.234 176.000 -0.062 0.000 0.960 5 Q CA -0.346 55.417 55.803 -0.066 0.000 0.934 5 Q CB 1.149 29.844 28.738 -0.071 0.000 1.200 5 Q HN 0.570 nan 8.270 nan 0.000 0.435 6 Q N 1.065 120.843 119.800 -0.037 0.000 2.169 6 Q HA 0.329 4.669 4.340 0.000 0.000 0.234 6 Q C 0.052 176.058 176.000 0.011 0.000 0.980 6 Q CA -0.566 55.236 55.803 -0.001 0.000 0.941 6 Q CB 1.416 30.171 28.738 0.028 0.000 1.199 6 Q HN 0.812 nan 8.270 nan 0.000 0.496 7 S N -0.635 115.088 115.700 0.038 0.000 2.617 7 S HA 0.445 4.916 4.470 0.000 0.000 0.259 7 S C 0.425 175.041 174.600 0.027 0.000 1.301 7 S CA -0.489 57.726 58.200 0.025 0.000 0.984 7 S CB 0.534 63.755 63.200 0.035 0.000 0.954 7 S HN 0.680 nan 8.310 nan 0.000 0.572 8 G N -0.532 108.274 108.800 0.010 0.000 2.562 8 G HA2 0.561 4.521 3.960 0.000 0.000 0.275 8 G HA3 0.561 4.521 3.960 0.000 0.000 0.275 8 G C 0.228 175.135 174.900 0.012 0.000 1.196 8 G CA -0.608 44.494 45.100 0.003 0.000 0.908 8 G HN 1.198 nan 8.290 nan 0.000 0.524 9 A N -0.346 122.476 122.820 0.005 0.000 2.536 9 A HA 0.464 4.784 4.320 0.000 0.000 0.234 9 A C 0.336 177.919 177.584 -0.003 0.000 1.076 9 A CA 0.604 52.648 52.037 0.012 0.000 0.769 9 A CB 0.201 19.196 19.000 -0.008 0.000 1.020 9 A HN 0.677 nan 8.150 nan 0.000 0.508 10 E N -0.770 119.436 120.200 0.010 0.000 2.383 10 E HA 0.522 4.872 4.350 0.000 0.000 0.275 10 E C -1.644 174.963 176.600 0.011 0.000 0.918 10 E CA -0.737 55.663 56.400 -0.001 0.000 0.764 10 E CB 1.929 31.628 29.700 -0.001 0.000 1.252 10 E HN 0.445 nan 8.360 nan 0.000 0.449 11 L N 2.496 123.724 121.223 0.008 0.000 2.316 11 L HA 0.774 5.114 4.340 0.000 0.000 0.280 11 L C -1.502 175.400 176.870 0.054 0.000 1.006 11 L CA -0.294 54.571 54.840 0.042 0.000 0.836 11 L CB 0.601 42.679 42.059 0.032 0.000 1.221 11 L HN 0.673 nan 8.230 nan 0.000 0.418 12 A N 6.520 129.380 122.820 0.067 0.000 2.342 12 A HA 0.820 5.140 4.320 0.000 0.000 0.323 12 A C -0.344 177.281 177.584 0.069 0.000 1.125 12 A CA -0.852 51.217 52.037 0.052 0.000 0.785 12 A CB 1.150 20.169 19.000 0.031 0.000 1.221 12 A HN 0.700 nan 8.150 nan 0.000 0.463 13 R N 1.770 122.304 120.500 0.056 0.000 2.490 13 R HA 0.383 4.723 4.340 0.000 0.000 0.280 13 R C -2.930 173.398 176.300 0.047 0.000 1.077 13 R CA -2.355 53.779 56.100 0.057 0.000 1.065 13 R CB -0.891 29.437 30.300 0.045 0.000 1.003 13 R HN 0.331 nan 8.270 nan 0.000 0.470 14 P HA -0.014 nan 4.420 nan 0.000 0.266 14 P C 0.875 178.194 177.300 0.032 0.000 1.193 14 P CA 1.380 64.505 63.100 0.043 0.000 0.770 14 P CB 0.386 32.111 31.700 0.041 0.000 0.836 15 G N 0.705 109.522 108.800 0.029 0.000 2.320 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 15 G C 0.619 175.527 174.900 0.013 0.000 1.033 15 G CA 0.261 45.373 45.100 0.021 0.000 0.620 15 G HN 0.851 nan 8.290 nan 0.000 0.517 16 A N -0.385 122.443 122.820 0.013 0.000 2.336 16 A HA 0.846 5.166 4.320 0.000 0.000 0.278 16 A C 0.749 178.329 177.584 -0.005 0.000 1.371 16 A CA 1.083 53.122 52.037 0.004 0.000 0.842 16 A CB 0.699 19.703 19.000 0.007 0.000 1.363 16 A HN 1.616 nan 8.150 nan 0.000 0.517 17 S N -1.909 113.780 115.700 -0.017 0.000 2.536 17 S HA 0.591 5.061 4.470 0.000 0.000 0.287 17 S C -0.779 173.793 174.600 -0.046 0.000 1.101 17 S CA -0.188 57.990 58.200 -0.036 0.000 0.950 17 S CB 1.104 64.279 63.200 -0.042 0.000 1.056 17 S HN 1.491 nan 8.310 nan 0.000 0.481 18 V N 2.074 121.943 119.914 -0.074 0.000 2.732 18 V HA 0.723 4.843 4.120 0.000 0.000 0.310 18 V C -0.429 175.601 176.094 -0.107 0.000 1.053 18 V CA -0.925 61.324 62.300 -0.084 0.000 0.957 18 V CB 1.560 33.318 31.823 -0.109 0.000 1.018 18 V HN 0.888 nan 8.190 nan 0.000 0.452 19 K N 3.056 123.411 120.400 -0.075 0.000 2.527 19 K HA 0.576 4.896 4.320 0.000 0.000 0.240 19 K C -0.931 175.654 176.600 -0.025 0.000 0.989 19 K CA -0.559 55.697 56.287 -0.052 0.000 0.985 19 K CB 0.884 33.380 32.500 -0.007 0.000 1.221 19 K HN 0.807 nan 8.250 nan 0.000 0.458 20 L N 1.643 122.798 121.223 -0.113 0.000 2.479 20 L HA 0.436 4.776 4.340 0.000 0.000 0.249 20 L C 0.306 177.171 176.870 -0.010 0.000 1.178 20 L CA -0.420 54.379 54.840 -0.069 0.000 0.811 20 L CB 1.316 43.272 42.059 -0.172 0.000 1.187 20 L HN 0.735 nan 8.230 nan 0.000 0.480 21 S N -1.053 114.708 115.700 0.102 0.000 2.552 21 S HA 0.360 4.830 4.470 0.000 0.000 0.272 21 S C -1.267 173.430 174.600 0.162 0.000 1.150 21 S CA -0.859 57.324 58.200 -0.029 0.000 0.849 21 S CB 1.567 64.569 63.200 -0.331 0.000 1.113 21 S HN 0.653 nan 8.310 nan 0.000 0.458 22 c N 3.509 122.167 118.600 0.098 0.000 3.123 22 c HA 0.530 5.101 4.570 0.000 0.000 0.284 22 c C 0.091 174.133 174.090 -0.081 0.000 1.076 22 c CA -0.569 55.764 56.329 0.007 0.000 1.416 22 c CB -1.064 41.384 42.510 -0.104 0.000 1.841 22 c HN 1.020 nan 8.230 nan 0.000 0.501 23 R N 2.590 123.003 120.500 -0.146 0.000 2.537 23 R HA 0.514 4.854 4.340 0.000 0.000 0.280 23 R C 0.278 176.459 176.300 -0.198 0.000 1.058 23 R CA 0.157 56.135 56.100 -0.205 0.000 1.057 23 R CB 0.186 30.366 30.300 -0.200 0.000 0.973 23 R HN 0.636 nan 8.270 nan 0.000 0.438 24 T N -1.022 113.377 114.554 -0.257 0.000 2.929 24 T HA 0.427 4.777 4.350 0.000 0.000 0.284 24 T C -0.123 174.344 174.700 -0.388 0.000 1.014 24 T CA -0.909 61.014 62.100 -0.295 0.000 1.051 24 T CB 1.797 70.578 68.868 -0.146 0.000 1.028 24 T HN 0.547 nan 8.240 nan 0.000 0.485 25 S N 0.506 115.903 115.700 -0.505 0.000 2.575 25 S HA 0.614 5.084 4.470 0.000 0.000 0.278 25 S C 0.440 174.747 174.600 -0.489 0.000 1.139 25 S CA 0.252 58.215 58.200 -0.396 0.000 0.954 25 S CB 0.564 63.617 63.200 -0.244 0.000 1.054 25 S HN 2.196 nan 8.310 nan 0.000 0.483 26 G N 4.039 112.643 108.800 -0.327 0.000 2.401 26 G HA2 -0.093 3.867 3.960 0.000 0.000 0.283 26 G HA3 -0.093 3.867 3.960 0.000 0.000 0.283 26 G C -0.405 174.415 174.900 -0.134 0.000 1.117 26 G CA 0.586 45.557 45.100 -0.216 0.000 1.051 26 G HN 2.065 nan 8.290 nan 0.000 0.510 27 Y N -3.775 116.499 120.300 -0.043 0.000 2.993 27 Y HA 0.427 4.977 4.550 0.000 0.000 0.413 27 Y C 0.095 176.037 175.900 0.070 0.000 1.115 27 Y CA -0.977 57.118 58.100 -0.008 0.000 1.316 27 Y CB -0.185 38.209 38.460 -0.109 0.000 1.601 27 Y HN 1.066 nan 8.280 nan 0.000 0.503 28 S N 2.123 118.064 115.700 0.402 0.000 2.519 28 S HA 0.038 4.508 4.470 0.000 0.000 0.320 28 S C 0.458 175.248 174.600 0.317 0.000 1.179 28 S CA -0.229 58.140 58.200 0.280 0.000 1.173 28 S CB -0.103 63.183 63.200 0.142 0.000 1.224 28 S HN 0.667 nan 8.310 nan 0.000 0.542 29 F N 4.653 124.731 119.950 0.214 0.000 2.120 29 F HA -0.185 4.342 4.527 0.000 0.000 0.300 29 F C 2.452 178.224 175.800 -0.047 0.000 1.095 29 F CA 2.182 60.275 58.000 0.155 0.000 1.249 29 F CB -1.213 37.840 39.000 0.089 0.000 0.995 29 F HN 0.676 nan 8.300 nan 0.000 0.480 30 T N -3.279 111.163 114.554 -0.186 0.000 2.915 30 T HA -0.134 4.216 4.350 0.000 0.000 0.269 30 T C 1.682 176.037 174.700 -0.575 0.000 1.071 30 T CA 1.391 63.239 62.100 -0.419 0.000 1.132 30 T CB -1.258 67.515 68.868 -0.157 0.000 0.878 30 T HN 0.422 nan 8.240 nan 0.000 0.479 31 T N -1.570 112.780 114.554 -0.340 0.000 3.244 31 T HA 0.376 4.726 4.350 0.000 0.000 0.254 31 T C -0.434 174.010 174.700 -0.426 0.000 1.024 31 T CA -0.784 61.131 62.100 -0.308 0.000 0.920 31 T CB -0.651 68.122 68.868 -0.158 0.000 1.042 31 T HN 0.415 nan 8.240 nan 0.000 0.572 32 Y N -0.778 119.187 120.300 -0.559 0.000 2.576 32 Y HA 0.602 5.152 4.550 0.000 0.000 0.346 32 Y C -0.723 174.945 175.900 -0.387 0.000 1.018 32 Y CA -1.939 55.955 58.100 -0.344 0.000 1.050 32 Y CB 1.334 39.525 38.460 -0.449 0.000 1.280 32 Y HN 0.163 nan 8.280 nan 0.000 0.474 33 W N 2.564 123.916 121.300 0.088 0.000 2.332 33 W HA 0.627 5.287 4.660 0.000 0.000 0.351 33 W C -0.472 176.061 176.519 0.023 0.000 1.195 33 W CA -0.578 56.813 57.345 0.077 0.000 1.334 33 W CB 1.001 30.563 29.460 0.169 0.000 1.206 33 W HN 0.285 nan 8.180 nan 0.000 0.637 34 M N 1.823 121.584 119.600 0.268 0.000 2.204 34 M HA 0.353 4.833 4.480 0.000 0.000 0.293 34 M C -1.554 174.798 176.300 0.086 0.000 0.994 34 M CA -0.321 55.041 55.300 0.104 0.000 0.925 34 M CB 1.432 34.102 32.600 0.117 0.000 1.577 34 M HN 0.453 nan 8.290 nan 0.000 0.439 35 Q N 3.215 122.917 119.800 -0.164 0.000 2.342 35 Q HA 0.628 4.968 4.340 0.000 0.000 0.267 35 Q C -1.908 173.774 176.000 -0.530 0.000 1.038 35 Q CA -0.109 55.485 55.803 -0.348 0.000 0.832 35 Q CB 1.718 30.067 28.738 -0.649 0.000 1.323 35 Q HN 0.719 nan 8.270 nan 0.000 0.448 36 W N 1.686 122.685 121.300 -0.501 0.000 2.417 36 W HA 0.605 5.265 4.660 0.000 0.000 0.315 36 W C -0.885 175.385 176.519 -0.415 0.000 1.045 36 W CA -0.535 56.606 57.345 -0.339 0.000 1.221 36 W CB 1.141 30.483 29.460 -0.197 0.000 1.309 36 W HN 0.337 nan 8.180 nan 0.000 0.453 37 V N 3.459 123.308 119.914 -0.108 0.000 2.975 37 V HA 0.633 4.754 4.120 0.000 0.000 0.318 37 V C -0.084 176.042 176.094 0.054 0.000 1.077 37 V CA -1.377 60.911 62.300 -0.020 0.000 1.000 37 V CB 1.718 33.619 31.823 0.130 0.000 1.066 37 V HN 0.509 nan 8.190 nan 0.000 0.452 38 R N 1.290 121.800 120.500 0.017 0.000 2.795 38 R HA 0.670 5.010 4.340 0.000 0.000 0.275 38 R C -1.414 174.830 176.300 -0.094 0.000 0.981 38 R CA -0.638 55.358 56.100 -0.172 0.000 0.917 38 R CB 2.089 32.267 30.300 -0.203 0.000 1.202 38 R HN 0.842 nan 8.270 nan 0.000 0.469 39 Q N 2.662 122.351 119.800 -0.184 0.000 2.296 39 Q HA 0.315 4.655 4.340 0.000 0.000 0.254 39 Q C -1.323 174.632 176.000 -0.076 0.000 0.936 39 Q CA -0.615 55.144 55.803 -0.073 0.000 0.834 39 Q CB 1.648 30.365 28.738 -0.035 0.000 1.340 39 Q HN 0.608 nan 8.270 nan 0.000 0.428 40 R N 2.760 123.245 120.500 -0.023 0.000 2.606 40 R HA 0.445 4.785 4.340 0.000 0.000 0.249 40 R C -1.685 174.626 176.300 0.019 0.000 1.127 40 R CA -1.625 54.479 56.100 0.006 0.000 1.133 40 R CB -0.059 30.261 30.300 0.033 0.000 1.243 40 R HN 0.430 nan 8.270 nan 0.000 0.558 41 P HA -0.243 nan 4.420 nan 0.000 0.223 41 P C 0.145 177.460 177.300 0.025 0.000 0.816 41 P CA 1.399 64.519 63.100 0.033 0.000 1.074 41 P CB -0.126 31.597 31.700 0.038 0.000 0.700 42 G N -0.956 107.860 108.800 0.026 0.000 3.205 42 G HA2 0.351 4.311 3.960 0.000 0.000 0.343 42 G HA3 0.351 4.311 3.960 0.000 0.000 0.343 42 G C -0.297 174.619 174.900 0.026 0.000 1.305 42 G CA -0.088 45.026 45.100 0.022 0.000 1.120 42 G HN 0.256 nan 8.290 nan 0.000 0.472 43 Q N 1.352 121.168 119.800 0.028 0.000 1.986 43 Q HA 0.254 4.594 4.340 0.000 0.000 0.225 43 Q C 1.055 177.082 176.000 0.044 0.000 0.836 43 Q CA -0.129 55.697 55.803 0.037 0.000 1.008 43 Q CB 1.581 30.345 28.738 0.044 0.000 1.253 43 Q HN 0.946 nan 8.270 nan 0.000 0.415 44 G N 1.387 110.208 108.800 0.036 0.000 2.681 44 G HA2 -0.299 3.661 3.960 0.000 0.000 0.320 44 G HA3 -0.299 3.661 3.960 0.000 0.000 0.320 44 G C -0.245 174.694 174.900 0.065 0.000 1.339 44 G CA -0.468 44.659 45.100 0.045 0.000 0.916 44 G HN 0.258 nan 8.290 nan 0.000 0.559 45 L N 0.534 121.813 121.223 0.093 0.000 2.290 45 L HA 0.414 4.754 4.340 0.000 0.000 0.284 45 L C 0.582 177.563 176.870 0.185 0.000 1.078 45 L CA -0.175 54.748 54.840 0.138 0.000 0.815 45 L CB 1.098 43.269 42.059 0.186 0.000 1.162 45 L HN 0.575 nan 8.230 nan 0.000 0.435 46 E N 3.289 123.610 120.200 0.201 0.000 2.133 46 E HA 0.141 4.491 4.350 0.000 0.000 0.274 46 E C -1.060 175.758 176.600 0.363 0.000 0.930 46 E CA -0.580 55.990 56.400 0.283 0.000 0.770 46 E CB 1.862 31.739 29.700 0.296 0.000 1.104 46 E HN 0.461 nan 8.360 nan 0.000 0.403 47 W N 5.665 127.107 121.300 0.236 0.000 2.216 47 W HA 0.115 4.775 4.660 0.000 0.000 0.326 47 W C -0.274 176.471 176.519 0.376 0.000 1.319 47 W CA 0.039 57.525 57.345 0.234 0.000 1.213 47 W CB 0.510 30.072 29.460 0.170 0.000 1.171 47 W HN 0.688 nan 8.180 nan 0.000 0.557 48 I N 3.812 124.351 120.570 -0.052 0.000 3.132 48 I HA 0.293 4.463 4.170 0.000 0.000 0.255 48 I C 0.462 176.671 176.117 0.153 0.000 1.118 48 I CA 0.354 61.630 61.300 -0.039 0.000 1.463 48 I CB 0.044 37.732 38.000 -0.520 0.000 1.356 48 I HN 0.375 nan 8.210 nan 0.000 0.463 49 A N 0.448 123.202 122.820 -0.110 0.000 2.586 49 A HA 0.743 5.063 4.320 0.000 0.000 0.298 49 A C -1.503 176.105 177.584 0.040 0.000 1.013 49 A CA -0.109 51.996 52.037 0.114 0.000 0.707 49 A CB 0.343 19.465 19.000 0.204 0.000 1.276 49 A HN 0.197 nan 8.150 nan 0.000 0.414 50 A N 0.756 123.699 122.820 0.205 0.000 2.344 50 A HA 0.997 5.317 4.320 0.000 0.000 0.307 50 A C -0.494 177.292 177.584 0.336 0.000 1.151 50 A CA -0.417 51.811 52.037 0.317 0.000 0.842 50 A CB 1.129 20.447 19.000 0.530 0.000 1.350 50 A HN 2.092 nan 8.150 nan 0.000 0.459 51 I N -1.173 119.636 120.570 0.399 0.000 2.842 51 I HA 0.442 4.612 4.170 0.000 0.000 0.297 51 I C -2.246 173.789 176.117 -0.135 0.000 1.380 51 I CA -0.565 60.821 61.300 0.143 0.000 1.018 51 I CB 2.113 40.154 38.000 0.068 0.000 1.311 51 I HN 0.737 nan 8.210 nan 0.000 0.439 52 Y N 8.523 128.439 120.300 -0.641 0.000 2.464 52 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 52 Y C -2.278 173.303 175.900 -0.532 0.000 0.969 52 Y CA -1.807 55.744 58.100 -0.915 0.000 1.270 52 Y CB 1.377 38.958 38.460 -1.465 0.000 1.103 52 Y HN 0.384 nan 8.280 nan 0.000 0.491 53 P HA -0.191 nan 4.420 nan 0.000 0.212 53 P C 0.857 177.931 177.300 -0.376 0.000 1.174 53 P CA 2.356 65.090 63.100 -0.609 0.000 0.934 53 P CB 0.129 31.092 31.700 -1.229 0.000 0.791 54 G N -1.369 107.173 108.800 -0.431 0.000 3.325 54 G HA2 -0.004 3.956 3.960 0.000 0.000 0.242 54 G HA3 -0.004 3.956 3.960 0.000 0.000 0.242 54 G C 0.099 175.014 174.900 0.024 0.000 1.120 54 G CA 0.294 45.304 45.100 -0.151 0.000 1.778 54 G HN 0.178 nan 8.290 nan 0.000 0.610 55 D N -0.536 119.873 120.400 0.015 0.000 2.649 55 D HA -0.030 4.610 4.640 0.000 0.000 0.507 55 D C 0.234 176.530 176.300 -0.007 0.000 1.091 55 D CA -0.293 53.726 54.000 0.032 0.000 1.076 55 D CB -0.221 40.619 40.800 0.067 0.000 1.647 55 D HN 0.126 nan 8.370 nan 0.000 0.356 56 D N 1.774 122.156 120.400 -0.030 0.000 2.702 56 D HA -0.216 4.424 4.640 0.000 0.000 0.233 56 D C -0.320 175.970 176.300 -0.017 0.000 1.164 56 D CA 1.062 55.049 54.000 -0.021 0.000 0.638 56 D CB -0.888 39.916 40.800 0.007 0.000 1.041 56 D HN 0.344 nan 8.370 nan 0.000 0.422 57 D N 0.200 120.568 120.400 -0.053 0.000 2.339 57 D HA 0.475 5.115 4.640 0.000 0.000 0.241 57 D C -0.617 175.662 176.300 -0.035 0.000 1.183 57 D CA -0.289 53.680 54.000 -0.051 0.000 0.859 57 D CB 0.567 41.288 40.800 -0.133 0.000 1.067 57 D HN 0.208 nan 8.370 nan 0.000 0.484 58 A N 4.479 127.295 122.820 -0.008 0.000 2.311 58 A HA 0.668 4.988 4.320 0.000 0.000 0.306 58 A C -0.398 177.062 177.584 -0.207 0.000 1.189 58 A CA -0.851 51.120 52.037 -0.109 0.000 0.791 58 A CB 0.775 19.677 19.000 -0.163 0.000 1.172 58 A HN 0.448 nan 8.150 nan 0.000 0.481 59 R N 1.405 121.833 120.500 -0.120 0.000 2.338 59 R HA 0.618 4.958 4.340 0.000 0.000 0.317 59 R C -1.305 174.876 176.300 -0.198 0.000 0.968 59 R CA -0.100 55.963 56.100 -0.062 0.000 0.849 59 R CB 0.773 31.166 30.300 0.155 0.000 1.128 59 R HN 0.733 nan 8.270 nan 0.000 0.448 60 Y N -0.402 120.036 120.300 0.231 0.000 2.596 60 Y HA 0.569 5.119 4.550 0.000 0.000 0.326 60 Y C 0.933 176.988 175.900 0.259 0.000 1.167 60 Y CA -0.752 57.500 58.100 0.252 0.000 1.246 60 Y CB 1.713 40.294 38.460 0.201 0.000 1.347 60 Y HN 0.533 nan 8.280 nan 0.000 0.515 61 T N -2.320 112.525 114.554 0.485 0.000 2.912 61 T HA 0.205 4.555 4.350 0.000 0.000 0.288 61 T C 0.529 175.373 174.700 0.239 0.000 1.030 61 T CA -0.877 61.423 62.100 0.334 0.000 1.020 61 T CB 1.783 70.881 68.868 0.382 0.000 1.056 61 T HN 0.552 nan 8.240 nan 0.000 0.480 62 Q N 1.532 121.416 119.800 0.140 0.000 2.028 62 Q HA -0.318 4.022 4.340 0.000 0.000 0.215 62 Q C 2.000 178.021 176.000 0.035 0.000 1.041 62 Q CA 2.574 58.422 55.803 0.075 0.000 0.897 62 Q CB -0.748 28.012 28.738 0.036 0.000 1.017 62 Q HN 0.942 nan 8.270 nan 0.000 0.418 63 K N -0.387 119.985 120.400 -0.047 0.000 2.001 63 K HA -0.205 4.115 4.320 0.000 0.000 0.223 63 K C 2.091 178.575 176.600 -0.193 0.000 1.055 63 K CA 2.218 58.378 56.287 -0.212 0.000 0.965 63 K CB -0.346 31.875 32.500 -0.466 0.000 0.730 63 K HN 0.107 nan 8.250 nan 0.000 0.449 64 F N 1.142 121.161 119.950 0.116 0.000 2.502 64 F HA 0.038 4.565 4.527 0.000 0.000 0.298 64 F C 2.195 178.003 175.800 0.012 0.000 1.111 64 F CA 0.856 58.911 58.000 0.091 0.000 1.445 64 F CB -0.372 38.724 39.000 0.160 0.000 1.081 64 F HN 0.160 nan 8.300 nan 0.000 0.558 65 K N 0.609 121.124 120.400 0.193 0.000 2.304 65 K HA -0.181 4.140 4.320 0.000 0.000 0.204 65 K C 2.170 178.714 176.600 -0.094 0.000 1.044 65 K CA 1.265 57.572 56.287 0.033 0.000 0.932 65 K CB -0.502 32.066 32.500 0.112 0.000 0.735 65 K HN 0.375 nan 8.250 nan 0.000 0.468 66 G N 1.362 110.152 108.800 -0.017 0.000 2.607 66 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 66 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 66 G C 1.215 176.083 174.900 -0.053 0.000 1.275 66 G CA 0.937 46.018 45.100 -0.032 0.000 0.842 66 G HN 0.422 nan 8.290 nan 0.000 0.555 67 K N 0.605 121.012 120.400 0.011 0.000 1.995 67 K HA 0.406 4.726 4.320 0.000 0.000 0.207 67 K C 1.527 178.098 176.600 -0.047 0.000 1.041 67 K CA 0.698 56.986 56.287 0.002 0.000 0.942 67 K CB -0.693 31.845 32.500 0.063 0.000 0.731 67 K HN 0.254 nan 8.250 nan 0.000 0.439 68 A N 2.161 124.989 122.820 0.014 0.000 2.584 68 A HA 0.102 4.423 4.320 0.000 0.000 0.239 68 A C 0.084 177.580 177.584 -0.148 0.000 1.043 68 A CA 0.821 52.819 52.037 -0.065 0.000 0.756 68 A CB -0.523 18.457 19.000 -0.033 0.000 0.963 68 A HN 0.601 nan 8.150 nan 0.000 0.511 69 T N 1.252 115.756 114.554 -0.083 0.000 3.011 69 T HA 0.558 4.908 4.350 0.000 0.000 0.303 69 T C -0.706 174.042 174.700 0.080 0.000 0.997 69 T CA -0.773 61.338 62.100 0.019 0.000 1.007 69 T CB 0.589 69.424 68.868 -0.055 0.000 1.017 69 T HN 0.333 nan 8.240 nan 0.000 0.443 70 L N 3.007 124.373 121.223 0.238 0.000 2.375 70 L HA 0.778 5.118 4.340 0.000 0.000 0.271 70 L C 0.631 177.575 176.870 0.124 0.000 1.107 70 L CA 0.137 55.038 54.840 0.102 0.000 0.806 70 L CB 1.409 43.523 42.059 0.092 0.000 1.146 70 L HN 0.963 nan 8.230 nan 0.000 0.447 71 T N 0.625 115.261 114.554 0.137 0.000 2.956 71 T HA 0.826 5.176 4.350 0.000 0.000 0.312 71 T C -0.948 173.904 174.700 0.253 0.000 1.151 71 T CA -0.765 61.426 62.100 0.151 0.000 1.024 71 T CB 1.874 70.799 68.868 0.095 0.000 1.140 71 T HN 0.701 nan 8.240 nan 0.000 0.473 72 A N 1.465 124.415 122.820 0.217 0.000 2.386 72 A HA 0.734 5.054 4.320 0.000 0.000 0.311 72 A C -1.087 176.677 177.584 0.301 0.000 1.068 72 A CA -0.667 51.551 52.037 0.301 0.000 0.743 72 A CB 1.278 20.389 19.000 0.185 0.000 1.258 72 A HN 0.738 nan 8.150 nan 0.000 0.429 73 D N 1.846 122.475 120.400 0.382 0.000 2.485 73 D HA 0.242 4.882 4.640 0.000 0.000 0.229 73 D C 1.175 177.644 176.300 0.282 0.000 1.101 73 D CA -0.333 53.828 54.000 0.269 0.000 0.906 73 D CB 0.466 41.424 40.800 0.264 0.000 1.019 73 D HN 0.590 nan 8.370 nan 0.000 0.516 74 R N 1.056 121.738 120.500 0.304 0.000 2.113 74 R HA -0.171 4.169 4.340 0.000 0.000 0.244 74 R C 1.884 178.296 176.300 0.188 0.000 1.142 74 R CA 1.892 58.198 56.100 0.343 0.000 0.953 74 R CB 0.076 30.483 30.300 0.179 0.000 0.860 74 R HN 0.313 nan 8.270 nan 0.000 0.438 75 S N -0.194 115.567 115.700 0.103 0.000 2.387 75 S HA -0.118 4.352 4.470 0.000 0.000 0.230 75 S C 1.600 176.191 174.600 -0.015 0.000 1.035 75 S CA 1.782 60.007 58.200 0.042 0.000 1.014 75 S CB 0.023 63.245 63.200 0.036 0.000 0.836 75 S HN 0.317 nan 8.310 nan 0.000 0.466 76 S N -0.040 115.630 115.700 -0.051 0.000 2.578 76 S HA 0.326 4.796 4.470 0.000 0.000 0.231 76 S C 0.607 174.997 174.600 -0.349 0.000 0.994 76 S CA -0.026 58.094 58.200 -0.133 0.000 0.956 76 S CB 0.500 63.664 63.200 -0.059 0.000 0.870 76 S HN 0.325 nan 8.310 nan 0.000 0.494 77 S N 0.930 116.234 115.700 -0.660 0.000 3.476 77 S HA -0.160 4.310 4.470 0.000 0.000 0.309 77 S C 0.074 173.870 174.600 -1.340 0.000 1.222 77 S CA 0.567 57.725 58.200 -1.738 0.000 0.922 77 S CB -1.656 60.968 63.200 -0.961 0.000 1.023 77 S HN 0.633 nan 8.310 nan 0.000 0.591 78 I N 0.805 121.020 120.570 -0.592 0.000 2.412 78 I HA 0.556 4.726 4.170 0.000 0.000 0.296 78 I C 0.173 176.291 176.117 0.001 0.000 0.987 78 I CA -0.874 60.252 61.300 -0.290 0.000 1.180 78 I CB 1.696 39.513 38.000 -0.306 0.000 1.340 78 I HN -0.076 nan 8.210 nan 0.000 0.455 79 V N 6.150 126.069 119.914 0.009 0.000 2.540 79 V HA 0.387 4.507 4.120 0.000 0.000 0.302 79 V C -1.017 175.098 176.094 0.035 0.000 1.035 79 V CA -0.632 61.797 62.300 0.215 0.000 0.873 79 V CB 1.608 33.662 31.823 0.385 0.000 0.992 79 V HN 0.393 nan 8.190 nan 0.000 0.428 80 Y N 4.278 124.640 120.300 0.103 0.000 2.360 80 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 80 Y C 0.010 175.751 175.900 -0.264 0.000 1.039 80 Y CA -0.910 57.164 58.100 -0.044 0.000 1.109 80 Y CB 1.579 40.012 38.460 -0.045 0.000 1.201 80 Y HN 0.430 nan 8.280 nan 0.000 0.458 81 L N 4.004 124.949 121.223 -0.463 0.000 2.322 81 L HA 0.542 4.883 4.340 0.000 0.000 0.281 81 L C -1.061 175.555 176.870 -0.424 0.000 1.014 81 L CA -0.625 53.761 54.840 -0.757 0.000 0.815 81 L CB 1.705 42.752 42.059 -1.687 0.000 1.247 81 L HN 0.780 nan 8.230 nan 0.000 0.421 82 Q N 5.459 125.084 119.800 -0.291 0.000 2.309 82 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 82 Q C -1.989 173.895 176.000 -0.193 0.000 1.023 82 Q CA -0.648 55.033 55.803 -0.203 0.000 0.758 82 Q CB 1.907 30.572 28.738 -0.121 0.000 1.247 82 Q HN 0.696 nan 8.270 nan 0.000 0.455 83 L N 3.748 124.851 121.223 -0.201 0.000 2.296 83 L HA 0.526 4.866 4.340 0.000 0.000 0.286 83 L C -0.528 176.294 176.870 -0.081 0.000 1.023 83 L CA -0.801 53.955 54.840 -0.141 0.000 0.812 83 L CB 1.436 43.384 42.059 -0.186 0.000 1.223 83 L HN 0.657 nan 8.230 nan 0.000 0.421 84 N N 0.138 118.813 118.700 -0.042 0.000 2.502 84 N HA 0.371 5.111 4.740 0.000 0.000 0.280 84 N C -0.433 175.078 175.510 0.001 0.000 1.223 84 N CA -0.629 52.406 53.050 -0.026 0.000 0.966 84 N CB 1.093 39.563 38.487 -0.028 0.000 1.203 84 N HN 0.492 nan 8.380 nan 0.000 0.565 85 S N 0.159 115.861 115.700 0.003 0.000 3.242 85 S HA -0.137 4.333 4.470 0.000 0.000 0.357 85 S C -0.540 174.079 174.600 0.031 0.000 0.897 85 S CA 0.023 58.233 58.200 0.016 0.000 1.349 85 S CB -1.046 62.165 63.200 0.018 0.000 0.981 85 S HN 0.302 nan 8.310 nan 0.000 0.558 86 L N 2.771 124.012 121.223 0.029 0.000 2.397 86 L HA 0.589 4.929 4.340 0.000 0.000 0.271 86 L C 1.245 178.149 176.870 0.056 0.000 1.148 86 L CA 0.631 55.498 54.840 0.046 0.000 0.825 86 L CB 0.734 42.816 42.059 0.038 0.000 1.117 86 L HN 0.779 nan 8.230 nan 0.000 0.456 87 T N -1.950 112.649 114.554 0.075 0.000 2.865 87 T HA 0.318 4.668 4.350 0.000 0.000 0.294 87 T C 0.956 175.708 174.700 0.086 0.000 1.119 87 T CA -0.492 61.651 62.100 0.072 0.000 1.007 87 T CB 1.109 70.017 68.868 0.066 0.000 1.225 87 T HN 0.305 nan 8.240 nan 0.000 0.515 88 S N 0.149 115.894 115.700 0.075 0.000 2.465 88 S HA -0.104 4.366 4.470 0.000 0.000 0.241 88 S C 1.528 176.183 174.600 0.092 0.000 1.000 88 S CA 1.455 59.703 58.200 0.081 0.000 0.964 88 S CB -0.465 62.772 63.200 0.063 0.000 0.763 88 S HN 0.780 nan 8.310 nan 0.000 0.512 89 E N 1.162 121.419 120.200 0.094 0.000 2.216 89 E HA -0.011 4.340 4.350 0.000 0.000 0.192 89 E C 1.255 177.944 176.600 0.149 0.000 0.988 89 E CA 0.609 57.072 56.400 0.105 0.000 0.834 89 E CB -0.113 29.643 29.700 0.093 0.000 0.772 89 E HN 0.367 nan 8.360 nan 0.000 0.479 90 D N 0.208 120.712 120.400 0.173 0.000 2.363 90 D HA 0.013 4.654 4.640 0.000 0.000 0.220 90 D C -0.143 176.332 176.300 0.291 0.000 0.994 90 D CA 0.373 54.526 54.000 0.254 0.000 0.890 90 D CB 0.078 41.003 40.800 0.209 0.000 0.906 90 D HN -0.059 nan 8.370 nan 0.000 0.530 91 S N 0.662 116.483 115.700 0.202 0.000 2.430 91 S HA 0.487 4.957 4.470 0.000 0.000 0.282 91 S C 0.264 174.959 174.600 0.158 0.000 1.186 91 S CA -0.389 57.928 58.200 0.195 0.000 1.060 91 S CB 0.987 64.277 63.200 0.150 0.000 0.966 91 S HN 0.320 nan 8.310 nan 0.000 0.501 92 A N 3.332 126.253 122.820 0.168 0.000 2.483 92 A HA 0.710 5.030 4.320 0.000 0.000 0.306 92 A C -1.532 176.033 177.584 -0.032 0.000 1.137 92 A CA -0.619 51.414 52.037 -0.007 0.000 0.626 92 A CB 0.753 19.648 19.000 -0.175 0.000 1.352 92 A HN 0.466 nan 8.150 nan 0.000 0.508 93 V N 1.297 121.124 119.914 -0.144 0.000 2.313 93 V HA 0.361 4.481 4.120 0.000 0.000 0.278 93 V C -1.464 174.539 176.094 -0.151 0.000 1.017 93 V CA -0.149 62.127 62.300 -0.040 0.000 0.823 93 V CB 0.419 32.246 31.823 0.007 0.000 1.010 93 V HN 0.608 nan 8.190 nan 0.000 0.443 94 Y N 3.017 123.396 120.300 0.132 0.000 2.613 94 Y HA 0.321 4.871 4.550 0.000 0.000 0.354 94 Y C 1.236 177.242 175.900 0.176 0.000 1.063 94 Y CA 0.023 58.241 58.100 0.197 0.000 1.384 94 Y CB 0.353 38.976 38.460 0.271 0.000 1.199 94 Y HN 0.579 nan 8.280 nan 0.000 0.517 95 S N 2.164 117.966 115.700 0.170 0.000 2.652 95 S HA 0.543 5.013 4.470 0.000 0.000 0.270 95 S C -0.343 174.195 174.600 -0.103 0.000 1.243 95 S CA -0.830 57.436 58.200 0.111 0.000 0.999 95 S CB 1.372 64.709 63.200 0.229 0.000 0.973 95 S HN 0.772 nan 8.310 nan 0.000 0.544 96 c N 2.096 120.544 118.600 -0.252 0.000 2.686 96 c HA 0.855 5.425 4.570 0.000 0.000 0.318 96 c C -0.245 173.550 174.090 -0.491 0.000 1.160 96 c CA -0.311 55.587 56.329 -0.718 0.000 1.396 96 c CB 0.300 42.097 42.510 -1.189 0.000 1.924 96 c HN 1.018 nan 8.230 nan 0.000 0.471 97 S N 4.505 119.794 115.700 -0.685 0.000 2.720 97 S HA 0.858 5.328 4.470 0.000 0.000 0.287 97 S C -0.857 173.499 174.600 -0.407 0.000 1.168 97 S CA -0.949 56.841 58.200 -0.683 0.000 0.832 97 S CB 1.434 63.702 63.200 -1.553 0.000 1.166 97 S HN 1.242 nan 8.310 nan 0.000 0.493 98 R N -0.730 119.611 120.500 -0.265 0.000 2.960 98 R HA 0.924 5.264 4.340 0.000 0.000 0.249 98 R C -0.270 176.055 176.300 0.041 0.000 1.192 98 R CA -0.910 55.148 56.100 -0.070 0.000 1.035 98 R CB 1.153 31.391 30.300 -0.103 0.000 1.234 98 R HN 1.150 nan 8.270 nan 0.000 0.493 99 G N -2.305 106.641 108.800 0.243 0.000 2.616 99 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 99 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 99 G C -0.627 174.565 174.900 0.485 0.000 1.489 99 G CA -0.117 45.176 45.100 0.322 0.000 0.836 99 G HN 0.706 nan 8.290 nan 0.000 0.527 100 R N -0.934 119.765 120.500 0.331 0.000 2.310 100 R HA 0.778 5.118 4.340 0.000 0.000 0.199 100 R C 1.210 177.598 176.300 0.147 0.000 0.891 100 R CA 2.008 58.174 56.100 0.110 0.000 1.060 100 R CB -0.072 30.184 30.300 -0.073 0.000 1.188 100 R HN 2.157 nan 8.270 nan 0.000 0.607 101 S N -2.254 113.543 115.700 0.162 0.000 2.611 101 S HA 0.391 4.861 4.470 0.000 0.000 0.268 101 S C 0.244 174.944 174.600 0.167 0.000 1.156 101 S CA -0.488 57.789 58.200 0.129 0.000 0.817 101 S CB 0.774 64.051 63.200 0.129 0.000 1.122 101 S HN 0.105 nan 8.310 nan 0.000 0.466 102 L N 0.338 121.657 121.223 0.159 0.000 2.633 102 L HA 0.017 4.357 4.340 0.000 0.000 0.235 102 L C 0.995 177.935 176.870 0.117 0.000 1.163 102 L CA 0.984 55.871 54.840 0.079 0.000 0.859 102 L CB -0.642 41.413 42.059 -0.007 0.000 0.973 102 L HN 0.685 nan 8.230 nan 0.000 0.451 103 Y N -2.397 117.972 120.300 0.115 0.000 2.441 103 Y HA 0.063 4.613 4.550 0.000 0.000 0.288 103 Y C 0.370 176.397 175.900 0.212 0.000 1.118 103 Y CA -0.136 58.087 58.100 0.204 0.000 1.215 103 Y CB 0.247 38.918 38.460 0.352 0.000 1.118 103 Y HN -0.035 nan 8.280 nan 0.000 0.547 104 Y N 0.026 120.448 120.300 0.204 0.000 2.658 104 Y HA 0.479 5.029 4.550 0.000 0.000 0.362 104 Y C 0.204 176.200 175.900 0.161 0.000 1.017 104 Y CA -1.196 57.002 58.100 0.163 0.000 1.134 104 Y CB 1.099 39.648 38.460 0.149 0.000 1.144 104 Y HN -0.254 nan 8.280 nan 0.000 0.655 105 T N 0.489 115.159 114.554 0.194 0.000 2.887 105 T HA 0.503 4.853 4.350 0.000 0.000 0.292 105 T C 0.322 175.105 174.700 0.137 0.000 1.087 105 T CA -0.551 61.651 62.100 0.170 0.000 1.009 105 T CB 0.830 69.773 68.868 0.126 0.000 1.203 105 T HN 0.530 nan 8.240 nan 0.000 0.518 106 M N 2.206 121.854 119.600 0.080 0.000 2.302 106 M HA -0.195 4.285 4.480 0.000 0.000 0.200 106 M C 0.313 176.771 176.300 0.263 0.000 0.366 106 M CA 0.889 56.196 55.300 0.011 0.000 0.440 106 M CB -1.081 31.595 32.600 0.125 0.000 1.475 106 M HN 0.813 nan 8.290 nan 0.000 0.905 107 D N -0.269 120.287 120.400 0.260 0.000 2.214 107 D HA -0.035 4.605 4.640 0.000 0.000 0.217 107 D C 0.335 176.894 176.300 0.431 0.000 0.973 107 D CA 1.289 55.505 54.000 0.361 0.000 0.880 107 D CB -0.103 40.944 40.800 0.411 0.000 1.031 107 D HN 0.591 nan 8.370 nan 0.000 0.468 108 Y N -0.363 120.062 120.300 0.208 0.000 2.330 108 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 108 Y C -0.114 175.920 175.900 0.224 0.000 1.036 108 Y CA -1.297 56.948 58.100 0.242 0.000 1.125 108 Y CB 1.116 39.650 38.460 0.122 0.000 1.194 108 Y HN -0.078 nan 8.280 nan 0.000 0.469 109 W N 0.688 122.009 121.300 0.035 0.000 3.583 109 W HA 0.770 5.430 4.660 0.000 0.000 0.376 109 W C 0.137 176.622 176.519 -0.056 0.000 1.282 109 W CA -1.112 56.213 57.345 -0.033 0.000 0.959 109 W CB 0.012 29.431 29.460 -0.069 0.000 1.968 109 W HN 0.538 nan 8.180 nan 0.000 0.640 110 G N -0.291 108.638 108.800 0.215 0.000 2.714 110 G HA2 0.385 4.345 3.960 0.000 0.000 0.292 110 G HA3 0.385 4.345 3.960 0.000 0.000 0.292 110 G C 0.126 175.058 174.900 0.053 0.000 1.308 110 G CA -0.449 44.689 45.100 0.063 0.000 0.964 110 G HN 0.325 nan 8.290 nan 0.000 0.484 111 Q N -0.221 119.587 119.800 0.013 0.000 2.224 111 Q HA 0.248 4.588 4.340 0.000 0.000 0.203 111 Q C 0.967 176.975 176.000 0.012 0.000 0.970 111 Q CA 1.385 57.187 55.803 -0.001 0.000 0.865 111 Q CB -0.410 28.322 28.738 -0.009 0.000 0.922 111 Q HN 2.039 nan 8.270 nan 0.000 0.445 112 G N 0.515 109.331 108.800 0.027 0.000 2.661 112 G HA2 -0.075 3.885 3.960 0.000 0.000 0.685 112 G HA3 -0.075 3.885 3.960 0.000 0.000 0.685 112 G C -0.621 174.327 174.900 0.080 0.000 1.298 112 G CA -0.196 44.940 45.100 0.060 0.000 0.855 112 G HN 0.820 nan 8.290 nan 0.000 0.560 113 T N -2.486 112.152 114.554 0.140 0.000 2.933 113 T HA 0.754 5.104 4.350 0.000 0.000 0.305 113 T C -0.219 174.586 174.700 0.174 0.000 1.092 113 T CA 0.289 62.472 62.100 0.139 0.000 1.008 113 T CB 1.916 70.879 68.868 0.160 0.000 1.102 113 T HN 1.390 nan 8.240 nan 0.000 0.469 114 S N 1.600 117.372 115.700 0.121 0.000 2.499 114 S HA 0.629 5.100 4.470 0.000 0.000 0.279 114 S C -0.342 174.346 174.600 0.146 0.000 1.219 114 S CA -0.670 57.609 58.200 0.131 0.000 1.062 114 S CB 1.024 64.267 63.200 0.073 0.000 0.978 114 S HN 0.710 nan 8.310 nan 0.000 0.489 115 V N 3.880 123.921 119.914 0.212 0.000 2.407 115 V HA 0.412 4.532 4.120 0.000 0.000 0.291 115 V C -0.134 176.064 176.094 0.173 0.000 1.018 115 V CA -0.534 61.875 62.300 0.181 0.000 0.842 115 V CB 1.788 33.740 31.823 0.215 0.000 0.996 115 V HN 0.879 nan 8.190 nan 0.000 0.426 116 T N 4.919 119.551 114.554 0.130 0.000 2.770 116 T HA 0.639 4.989 4.350 0.000 0.000 0.283 116 T C -0.053 174.734 174.700 0.144 0.000 0.988 116 T CA -0.251 61.940 62.100 0.151 0.000 0.957 116 T CB 1.643 70.608 68.868 0.163 0.000 0.930 116 T HN 0.324 nan 8.240 nan 0.000 0.443 122 T N 4.055 118.830 114.554 0.368 0.000 2.937 122 T HA 0.707 5.057 4.350 0.000 0.000 0.297 122 T C -2.929 171.917 174.700 0.244 0.000 0.991 122 T CA -1.941 60.306 62.100 0.245 0.000 0.990 122 T CB 1.650 70.620 68.868 0.169 0.000 0.991 122 T HN 0.306 nan 8.240 nan 0.000 0.440 123 P HA 0.347 nan 4.420 nan 0.000 0.272 123 P C -2.682 174.629 177.300 0.017 0.000 1.230 123 P CA -1.323 61.848 63.100 0.118 0.000 0.788 123 P CB 0.063 31.841 31.700 0.129 0.000 0.949 124 P HA 0.182 nan 4.420 nan 0.000 0.278 124 P C -0.700 176.562 177.300 -0.064 0.000 1.258 124 P CA -0.380 62.712 63.100 -0.012 0.000 0.811 124 P CB 0.739 32.397 31.700 -0.070 0.000 1.063 125 S N 0.020 115.666 115.700 -0.091 0.000 2.456 125 S HA 0.390 4.860 4.470 0.000 0.000 0.316 125 S C -0.117 174.232 174.600 -0.419 0.000 1.089 125 S CA -0.610 57.422 58.200 -0.281 0.000 1.101 125 S CB 0.784 63.816 63.200 -0.281 0.000 0.995 125 S HN 0.186 nan 8.310 nan 0.000 0.468 126 V N 4.334 123.975 119.914 -0.456 0.000 2.398 126 V HA 0.439 4.559 4.120 0.000 0.000 0.286 126 V C -1.292 174.535 176.094 -0.446 0.000 1.026 126 V CA -0.616 61.478 62.300 -0.344 0.000 0.868 126 V CB 0.456 32.158 31.823 -0.202 0.000 0.982 126 V HN 0.791 nan 8.190 nan 0.000 0.443 127 Y N 5.920 126.228 120.300 0.014 0.000 2.350 127 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 127 Y C -2.180 173.741 175.900 0.034 0.000 0.961 127 Y CA -3.010 55.105 58.100 0.024 0.000 1.100 127 Y CB 2.074 40.551 38.460 0.029 0.000 1.179 127 Y HN 0.438 nan 8.280 nan 0.000 0.454 128 P HA 0.214 nan 4.420 nan 0.000 0.275 128 P C -0.903 176.488 177.300 0.153 0.000 1.227 128 P CA -0.092 63.102 63.100 0.157 0.000 0.781 128 P CB 1.521 33.309 31.700 0.145 0.000 0.906 129 L N 2.331 123.636 121.223 0.136 0.000 2.324 129 L HA 0.501 4.841 4.340 0.000 0.000 0.274 129 L C 0.675 177.571 176.870 0.043 0.000 1.012 129 L CA -0.886 54.006 54.840 0.087 0.000 0.859 129 L CB 1.349 43.453 42.059 0.075 0.000 1.224 129 L HN 0.373 nan 8.230 nan 0.000 0.429 130 A N 5.645 128.503 122.820 0.062 0.000 2.340 130 A HA 0.699 5.019 4.320 0.000 0.000 0.268 130 A C -2.096 175.492 177.584 0.008 0.000 1.100 130 A CA -1.015 51.056 52.037 0.056 0.000 0.803 130 A CB -0.053 19.065 19.000 0.197 0.000 1.043 130 A HN 0.479 nan 8.150 nan 0.000 0.488 131 P HA 0.372 nan 4.420 nan 0.000 0.275 131 P C 0.235 177.561 177.300 0.044 0.000 1.228 131 P CA 0.180 63.261 63.100 -0.031 0.000 0.786 131 P CB 1.401 33.044 31.700 -0.094 0.000 0.927 132 G N -0.002 108.811 108.800 0.022 0.000 3.039 132 G HA2 0.460 4.421 3.960 0.000 0.000 0.159 132 G HA3 0.460 4.421 3.960 0.000 0.000 0.159 132 G C 1.188 176.103 174.900 0.025 0.000 1.284 132 G CA 0.268 45.387 45.100 0.031 0.000 0.996 132 G HN 0.459 nan 8.290 nan 0.000 0.592 133 S N -1.130 114.581 115.700 0.018 0.000 2.489 133 S HA 0.420 4.891 4.470 0.000 0.000 0.228 133 S C 1.706 176.309 174.600 0.004 0.000 0.995 133 S CA 1.530 59.738 58.200 0.014 0.000 0.934 133 S CB -0.070 63.137 63.200 0.011 0.000 0.771 133 S HN 1.185 nan 8.310 nan 0.000 0.522 134 A N -0.368 122.450 122.820 -0.003 0.000 2.545 134 A HA 0.802 5.123 4.320 0.000 0.000 0.277 134 A C 1.343 178.914 177.584 -0.022 0.000 1.301 134 A CA 0.744 52.774 52.037 -0.012 0.000 0.935 134 A CB -0.231 18.759 19.000 -0.016 0.000 1.093 134 A HN 0.834 nan 8.150 nan 0.000 0.519 135 A N -2.111 120.697 122.820 -0.020 0.000 1.757 135 A HA 0.539 4.859 4.320 0.000 0.000 0.205 135 A C 1.190 178.754 177.584 -0.033 0.000 1.791 135 A CA 0.993 53.007 52.037 -0.038 0.000 1.282 135 A CB -0.211 18.756 19.000 -0.054 0.000 1.297 135 A HN 0.900 nan 8.150 nan 0.000 0.422 136 Q N 0.475 120.271 119.800 -0.007 0.000 2.307 136 Q HA 0.539 4.879 4.340 0.000 0.000 0.259 136 Q C -0.026 175.981 176.000 0.013 0.000 0.998 136 Q CA 0.382 56.194 55.803 0.017 0.000 0.923 136 Q CB -0.600 28.176 28.738 0.064 0.000 1.196 136 Q HN 1.343 nan 8.270 nan 0.000 0.416 137 T N 1.361 115.920 114.554 0.007 0.000 3.542 137 T HA 0.512 4.862 4.350 0.000 0.000 0.276 137 T C 0.632 175.338 174.700 0.009 0.000 1.412 137 T CA 0.056 62.159 62.100 0.006 0.000 1.664 137 T CB -0.239 68.627 68.868 -0.003 0.000 0.863 137 T HN 1.006 nan 8.240 nan 0.000 0.661 138 N N 0.581 119.292 118.700 0.017 0.000 2.629 138 N HA -0.335 4.405 4.740 0.000 0.000 0.220 138 N C 1.624 177.146 175.510 0.020 0.000 0.198 138 N CA 3.798 56.859 53.050 0.017 0.000 4.104 138 N CB -1.335 37.158 38.487 0.011 0.000 0.889 138 N HN 0.780 nan 8.380 nan 0.000 0.227 139 S N -1.867 113.842 115.700 0.015 0.000 2.527 139 S HA 0.422 4.892 4.470 0.000 0.000 0.227 139 S C 0.493 175.102 174.600 0.015 0.000 1.059 139 S CA 0.004 58.213 58.200 0.015 0.000 0.919 139 S CB 0.487 63.693 63.200 0.010 0.000 0.805 139 S HN 0.301 nan 8.310 nan 0.000 0.500 140 M N 2.648 122.252 119.600 0.007 0.000 2.294 140 M HA 0.595 5.075 4.480 0.000 0.000 0.335 140 M C -0.948 175.346 176.300 -0.011 0.000 1.079 140 M CA -0.710 54.587 55.300 -0.005 0.000 0.982 140 M CB 1.545 34.137 32.600 -0.013 0.000 1.651 140 M HN 0.129 nan 8.290 nan 0.000 0.437 141 V N 3.185 123.086 119.914 -0.023 0.000 2.628 141 V HA 0.795 4.915 4.120 0.000 0.000 0.306 141 V C -0.603 175.408 176.094 -0.139 0.000 1.045 141 V CA -0.208 62.064 62.300 -0.048 0.000 0.905 141 V CB 2.166 33.996 31.823 0.012 0.000 0.997 141 V HN 0.986 nan 8.190 nan 0.000 0.436 142 T N 7.063 121.514 114.554 -0.172 0.000 2.809 142 T HA 0.605 4.955 4.350 0.000 0.000 0.284 142 T C -0.865 173.650 174.700 -0.309 0.000 0.992 142 T CA -0.736 61.225 62.100 -0.231 0.000 0.957 142 T CB 0.857 69.641 68.868 -0.141 0.000 0.942 142 T HN 0.504 nan 8.240 nan 0.000 0.439 143 L N 3.396 124.351 121.223 -0.445 0.000 2.431 143 L HA 0.923 5.263 4.340 0.000 0.000 0.260 143 L C 1.090 177.811 176.870 -0.248 0.000 1.098 143 L CA -0.374 54.212 54.840 -0.423 0.000 0.800 143 L CB 0.590 42.321 42.059 -0.547 0.000 1.210 143 L HN 1.016 nan 8.230 nan 0.000 0.465 144 G N -0.922 107.889 108.800 0.018 0.000 2.684 144 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 144 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 144 G C -2.067 173.073 174.900 0.400 0.000 1.425 144 G CA -0.279 44.964 45.100 0.238 0.000 0.822 144 G HN 0.615 nan 8.290 nan 0.000 0.482 145 c N 0.025 118.846 118.600 0.369 0.000 2.551 145 c HA 0.604 5.174 4.570 0.000 0.000 0.332 145 c C -0.674 173.505 174.090 0.148 0.000 1.139 145 c CA -0.615 55.826 56.329 0.188 0.000 1.328 145 c CB 0.737 43.238 42.510 -0.015 0.000 1.903 145 c HN 0.765 nan 8.230 nan 0.000 0.459 146 L N 5.488 126.801 121.223 0.150 0.000 2.255 146 L HA 0.624 4.964 4.340 0.000 0.000 0.289 146 L C -0.455 176.505 176.870 0.149 0.000 1.046 146 L CA 0.262 55.205 54.840 0.170 0.000 0.816 146 L CB 1.106 43.303 42.059 0.229 0.000 1.197 146 L HN 0.502 nan 8.230 nan 0.000 0.427 147 V N 5.941 125.935 119.914 0.133 0.000 2.259 147 V HA 0.348 4.469 4.120 0.000 0.000 0.267 147 V C 0.259 176.494 176.094 0.234 0.000 1.051 147 V CA -0.636 61.730 62.300 0.111 0.000 0.830 147 V CB 0.469 32.325 31.823 0.056 0.000 1.080 147 V HN 0.684 nan 8.190 nan 0.000 0.467 148 K N 2.893 123.408 120.400 0.191 0.000 2.130 148 K HA 0.586 4.906 4.320 0.000 0.000 0.268 148 K C 0.956 177.650 176.600 0.157 0.000 0.983 148 K CA 0.178 56.582 56.287 0.196 0.000 0.893 148 K CB 1.325 33.974 32.500 0.250 0.000 1.066 148 K HN 0.840 nan 8.250 nan 0.000 0.450 149 G N 3.582 112.430 108.800 0.079 0.000 2.386 149 G HA2 -0.274 3.686 3.960 0.000 0.000 0.295 149 G HA3 -0.274 3.686 3.960 0.000 0.000 0.295 149 G C -0.642 174.295 174.900 0.062 0.000 0.979 149 G CA 1.140 46.255 45.100 0.026 0.000 1.193 149 G HN 0.624 nan 8.290 nan 0.000 0.508 150 Y N -1.676 118.659 120.300 0.057 0.000 2.567 150 Y HA 0.884 5.434 4.550 0.000 0.000 0.333 150 Y C -0.439 175.586 175.900 0.208 0.000 1.106 150 Y CA -3.308 54.773 58.100 -0.031 0.000 1.157 150 Y CB 1.519 39.790 38.460 -0.316 0.000 1.277 150 Y HN 0.490 nan 8.280 nan 0.000 0.490 151 F N 3.301 123.402 119.950 0.252 0.000 2.654 151 F HA 0.617 5.144 4.527 0.000 0.000 0.314 151 F C -3.113 172.981 175.800 0.491 0.000 1.116 151 F CA -1.902 56.316 58.000 0.362 0.000 1.017 151 F CB 2.238 41.351 39.000 0.188 0.000 1.285 151 F HN 0.488 nan 8.300 nan 0.000 0.448 152 P HA 0.267 nan 4.420 nan 0.000 0.325 152 P C -1.059 176.204 177.300 -0.062 0.000 1.298 152 P CA -0.270 62.275 63.100 -0.925 0.000 0.771 152 P CB 1.291 32.303 31.700 -1.147 0.000 1.389 153 E N 0.220 120.286 120.200 -0.223 0.000 2.390 153 E HA 0.249 4.599 4.350 0.000 0.000 0.261 153 E C -1.726 174.824 176.600 -0.082 0.000 1.076 153 E CA -0.880 55.431 56.400 -0.149 0.000 0.905 153 E CB -0.001 29.476 29.700 -0.372 0.000 0.984 153 E HN 0.445 nan 8.360 nan 0.000 0.427 154 P HA 0.356 nan 4.420 nan 0.000 0.295 154 P C -1.001 176.246 177.300 -0.089 0.000 1.303 154 P CA -0.606 62.458 63.100 -0.061 0.000 0.907 154 P CB 1.430 33.086 31.700 -0.074 0.000 1.322 155 V N -3.856 115.927 119.914 -0.218 0.000 2.815 155 V HA 0.750 4.870 4.120 0.000 0.000 0.314 155 V C -0.430 175.560 176.094 -0.174 0.000 1.064 155 V CA -0.528 61.591 62.300 -0.301 0.000 0.952 155 V CB 1.355 32.795 31.823 -0.638 0.000 1.020 155 V HN 0.497 nan 8.190 nan 0.000 0.439 156 T N 2.853 117.320 114.554 -0.146 0.000 2.809 156 T HA 0.589 4.939 4.350 0.000 0.000 0.296 156 T C -0.370 174.252 174.700 -0.129 0.000 1.015 156 T CA -0.306 61.728 62.100 -0.109 0.000 0.954 156 T CB 1.115 69.930 68.868 -0.089 0.000 0.950 156 T HN 0.676 nan 8.240 nan 0.000 0.450 157 V N 2.827 122.671 119.914 -0.117 0.000 2.394 157 V HA 0.841 4.961 4.120 0.000 0.000 0.282 157 V C 0.502 176.492 176.094 -0.172 0.000 1.031 157 V CA -0.454 61.740 62.300 -0.177 0.000 0.881 157 V CB 0.937 32.675 31.823 -0.140 0.000 0.982 157 V HN 1.131 nan 8.190 nan 0.000 0.451 158 S N 3.121 118.649 115.700 -0.286 0.000 2.599 158 S HA 0.845 5.315 4.470 0.000 0.000 0.287 158 S C -1.368 172.999 174.600 -0.389 0.000 1.105 158 S CA -0.718 57.367 58.200 -0.192 0.000 0.899 158 S CB 1.250 64.390 63.200 -0.101 0.000 1.100 158 S HN 0.580 nan 8.310 nan 0.000 0.482 159 W N 1.397 122.685 121.300 -0.019 0.000 2.656 159 W HA 0.525 5.186 4.660 0.001 0.000 0.327 159 W C 0.032 176.546 176.519 -0.008 0.000 1.041 159 W CA -0.235 57.102 57.345 -0.013 0.000 1.229 159 W CB 1.053 30.501 29.460 -0.020 0.000 1.397 159 W HN 0.737 nan 8.180 nan 0.000 0.479 160 N N 2.394 121.205 118.700 0.185 0.000 2.725 160 N HA -0.244 4.497 4.740 0.000 0.000 0.251 160 N C 0.683 176.234 175.510 0.069 0.000 1.031 160 N CA 2.285 55.407 53.050 0.121 0.000 0.720 160 N CB -1.642 36.929 38.487 0.140 0.000 0.930 160 N HN 0.954 nan 8.380 nan 0.000 0.543 161 T N -2.667 111.904 114.554 0.028 0.000 4.040 161 T HA 0.040 4.390 4.350 0.000 0.000 0.341 161 T C 1.884 176.595 174.700 0.018 0.000 0.758 161 T CA 2.336 64.440 62.100 0.006 0.000 1.893 161 T CB -1.777 67.095 68.868 0.006 0.000 1.886 161 T HN 1.966 nan 8.240 nan 0.000 0.833 162 G N -1.546 107.279 108.800 0.042 0.000 2.195 162 G HA2 -0.098 3.862 3.960 0.000 0.000 0.246 162 G HA3 -0.098 3.862 3.960 0.000 0.000 0.246 162 G C 1.417 176.346 174.900 0.050 0.000 0.984 162 G CA 1.095 46.221 45.100 0.044 0.000 0.633 162 G HN 1.533 nan 8.290 nan 0.000 0.525 163 S N -0.558 115.176 115.700 0.055 0.000 2.382 163 S HA 0.087 4.557 4.470 0.000 0.000 0.228 163 S C 0.970 175.601 174.600 0.051 0.000 1.027 163 S CA 0.871 59.099 58.200 0.047 0.000 0.991 163 S CB -0.012 63.218 63.200 0.049 0.000 0.823 163 S HN 0.343 nan 8.310 nan 0.000 0.469 164 L N 2.677 123.950 121.223 0.083 0.000 2.334 164 L HA 0.240 4.580 4.340 0.000 0.000 0.286 164 L C 1.092 177.997 176.870 0.058 0.000 1.108 164 L CA -0.023 54.857 54.840 0.066 0.000 0.875 164 L CB 0.447 42.570 42.059 0.106 0.000 1.246 164 L HN 0.162 nan 8.230 nan 0.000 0.439 165 S N -0.848 114.860 115.700 0.013 0.000 2.527 165 S HA 0.146 4.616 4.470 0.000 0.000 0.227 165 S C 0.764 175.334 174.600 -0.051 0.000 1.059 165 S CA 0.088 58.286 58.200 -0.003 0.000 0.919 165 S CB 0.075 63.272 63.200 -0.004 0.000 0.805 165 S HN 0.532 nan 8.310 nan 0.000 0.500 166 S N 0.417 116.078 115.700 -0.065 0.000 2.616 166 S HA 0.666 5.136 4.470 0.000 0.000 0.277 166 S C 1.163 175.675 174.600 -0.147 0.000 1.234 166 S CA -0.008 58.133 58.200 -0.098 0.000 1.028 166 S CB 0.838 63.998 63.200 -0.067 0.000 0.988 166 S HN 1.377 nan 8.310 nan 0.000 0.522 167 G N 0.121 108.802 108.800 -0.198 0.000 2.179 167 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 167 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 167 G C 0.038 174.722 174.900 -0.359 0.000 0.977 167 G CA 0.061 45.028 45.100 -0.221 0.000 0.641 167 G HN 1.136 nan 8.290 nan 0.000 0.533 168 V N 2.311 121.994 119.914 -0.385 0.000 2.583 168 V HA 0.505 4.625 4.120 0.000 0.000 0.287 168 V C 0.258 176.070 176.094 -0.470 0.000 1.051 168 V CA -0.275 61.831 62.300 -0.323 0.000 1.010 168 V CB 1.293 33.058 31.823 -0.097 0.000 0.988 168 V HN 0.364 nan 8.190 nan 0.000 0.478 169 H N 2.160 121.231 119.070 0.001 0.000 3.013 169 H HA 0.338 4.894 4.556 -0.000 0.000 0.326 169 H C -0.564 174.805 175.328 0.068 0.000 0.973 169 H CA -0.416 55.600 56.048 -0.055 0.000 1.369 169 H CB 1.944 31.643 29.762 -0.104 0.000 1.598 169 H HN 0.568 nan 8.280 nan 0.000 0.518 170 T N 4.811 119.428 114.554 0.105 0.000 2.749 170 T HA 0.318 4.668 4.350 0.000 0.000 0.287 170 T C 0.301 175.044 174.700 0.072 0.000 0.970 170 T CA -0.463 61.757 62.100 0.199 0.000 0.980 170 T CB 0.258 69.209 68.868 0.139 0.000 0.924 170 T HN 0.136 nan 8.240 nan 0.000 0.456 171 F N 4.128 124.148 119.950 0.117 0.000 2.370 171 F HA 0.416 4.943 4.527 -0.000 0.000 0.319 171 F C -1.419 174.430 175.800 0.081 0.000 1.129 171 F CA -2.382 55.671 58.000 0.088 0.000 1.109 171 F CB 0.016 39.061 39.000 0.075 0.000 1.262 171 F HN 0.331 nan 8.300 nan 0.000 0.534 172 P HA 0.181 nan 4.420 nan 0.000 0.268 172 P C -0.899 176.513 177.300 0.187 0.000 1.204 172 P CA -0.230 62.963 63.100 0.156 0.000 0.768 172 P CB 0.668 32.440 31.700 0.119 0.000 0.842 173 A N 3.195 126.117 122.820 0.171 0.000 2.346 173 A HA 0.471 4.791 4.320 0.000 0.000 0.252 173 A C 0.336 178.048 177.584 0.213 0.000 1.089 173 A CA -0.263 51.900 52.037 0.209 0.000 0.797 173 A CB 0.141 19.270 19.000 0.216 0.000 1.047 173 A HN 0.524 nan 8.150 nan 0.000 0.494 174 V N -0.747 119.288 119.914 0.202 0.000 2.823 174 V HA 0.773 4.893 4.120 0.000 0.000 0.312 174 V C -0.825 175.321 176.094 0.086 0.000 1.072 174 V CA -0.978 61.404 62.300 0.137 0.000 0.937 174 V CB 1.446 33.315 31.823 0.077 0.000 1.013 174 V HN 0.852 nan 8.190 nan 0.000 0.430 175 L N 4.578 125.796 121.223 -0.009 0.000 2.296 175 L HA 0.675 5.015 4.340 0.000 0.000 0.286 175 L C -0.126 176.656 176.870 -0.146 0.000 1.023 175 L CA 0.167 54.876 54.840 -0.218 0.000 0.812 175 L CB 1.484 43.366 42.059 -0.296 0.000 1.223 175 L HN 1.012 nan 8.230 nan 0.000 0.421 176 Q N 2.953 122.652 119.800 -0.167 0.000 2.650 176 Q HA 0.499 4.839 4.340 0.000 0.000 0.239 176 Q C -0.711 175.217 176.000 -0.122 0.000 0.893 176 Q CA -0.622 55.116 55.803 -0.108 0.000 0.755 176 Q CB 0.932 29.630 28.738 -0.066 0.000 1.349 176 Q HN 0.518 nan 8.270 nan 0.000 0.461 177 S N 2.541 118.167 115.700 -0.123 0.000 3.963 177 S HA -0.109 4.361 4.470 0.000 0.000 0.438 177 S C -0.043 174.454 174.600 -0.170 0.000 0.879 177 S CA 0.840 58.967 58.200 -0.121 0.000 1.262 177 S CB -1.180 61.965 63.200 -0.091 0.000 0.850 177 S HN 1.010 nan 8.310 nan 0.000 0.570 178 D N -0.729 119.543 120.400 -0.212 0.000 2.931 178 D HA -0.223 4.417 4.640 0.000 0.000 0.228 178 D C -0.084 176.038 176.300 -0.296 0.000 1.180 178 D CA 1.499 55.324 54.000 -0.291 0.000 0.784 178 D CB -0.692 39.904 40.800 -0.340 0.000 1.093 178 D HN 0.635 nan 8.370 nan 0.000 0.421 179 L N 0.240 121.304 121.223 -0.265 0.000 2.410 179 L HA 0.359 4.699 4.340 0.000 0.000 0.270 179 L C -0.171 176.505 176.870 -0.322 0.000 0.983 179 L CA -0.915 53.809 54.840 -0.192 0.000 0.822 179 L CB 1.486 43.479 42.059 -0.110 0.000 1.285 179 L HN -0.203 nan 8.230 nan 0.000 0.409 180 Y N 1.063 121.166 120.300 -0.328 0.000 2.335 180 Y HA 0.493 5.043 4.550 0.000 0.000 0.323 180 Y C 0.684 176.238 175.900 -0.576 0.000 1.224 180 Y CA -0.147 57.628 58.100 -0.541 0.000 1.241 180 Y CB 1.907 39.800 38.460 -0.945 0.000 1.235 180 Y HN 0.416 nan 8.280 nan 0.000 0.492 181 T N 4.702 119.222 114.554 -0.057 0.000 3.032 181 T HA 0.612 4.962 4.350 0.000 0.000 0.312 181 T C -1.636 173.175 174.700 0.185 0.000 1.078 181 T CA -0.719 61.431 62.100 0.084 0.000 1.028 181 T CB 0.458 69.366 68.868 0.067 0.000 1.091 181 T HN 0.754 nan 8.240 nan 0.000 0.457 182 L N 2.676 124.064 121.223 0.275 0.000 2.322 182 L HA 0.989 5.329 4.340 0.000 0.000 0.252 182 L C -1.303 175.685 176.870 0.197 0.000 1.055 182 L CA -0.695 54.292 54.840 0.246 0.000 0.849 182 L CB 2.035 44.273 42.059 0.299 0.000 1.446 182 L HN 0.703 nan 8.230 nan 0.000 0.416 183 S N 0.557 116.377 115.700 0.200 0.000 2.540 183 S HA 0.667 5.137 4.470 0.000 0.000 0.275 183 S C -1.411 173.371 174.600 0.303 0.000 1.123 183 S CA -0.360 57.947 58.200 0.179 0.000 0.907 183 S CB 1.869 65.099 63.200 0.051 0.000 1.081 183 S HN 0.823 nan 8.310 nan 0.000 0.476 184 S N 1.970 117.869 115.700 0.331 0.000 2.536 184 S HA 0.820 5.290 4.470 0.000 0.000 0.287 184 S C -0.879 174.075 174.600 0.589 0.000 1.101 184 S CA -0.397 58.098 58.200 0.491 0.000 0.950 184 S CB 1.281 64.746 63.200 0.442 0.000 1.056 184 S HN 1.060 nan 8.310 nan 0.000 0.481 185 S N 2.325 118.306 115.700 0.469 0.000 2.599 185 S HA 0.873 5.344 4.470 0.000 0.000 0.294 185 S C -1.094 173.332 174.600 -0.290 0.000 1.094 185 S CA -0.759 57.515 58.200 0.123 0.000 0.931 185 S CB 1.577 64.874 63.200 0.162 0.000 1.093 185 S HN 1.026 nan 8.310 nan 0.000 0.488 186 V N 1.172 120.647 119.914 -0.731 0.000 2.808 186 V HA 0.707 4.827 4.120 0.000 0.000 0.308 186 V C -1.116 174.685 176.094 -0.488 0.000 1.099 186 V CA -0.123 61.696 62.300 -0.802 0.000 0.920 186 V CB 2.229 33.164 31.823 -1.481 0.000 1.014 186 V HN 1.153 nan 8.190 nan 0.000 0.425 187 T N 5.985 120.367 114.554 -0.287 0.000 2.824 187 T HA 0.744 5.094 4.350 0.000 0.000 0.280 187 T C -0.481 174.123 174.700 -0.160 0.000 0.995 187 T CA -0.253 61.736 62.100 -0.186 0.000 1.009 187 T CB 1.389 70.210 68.868 -0.079 0.000 0.955 187 T HN 1.178 nan 8.240 nan 0.000 0.452 188 V N 1.086 120.920 119.914 -0.132 0.000 3.130 188 V HA 0.784 4.904 4.120 0.000 0.000 0.310 188 V C -3.186 172.893 176.094 -0.025 0.000 1.158 188 V CA -3.388 58.868 62.300 -0.073 0.000 1.029 188 V CB 1.748 33.534 31.823 -0.061 0.000 1.057 188 V HN 0.480 nan 8.190 nan 0.000 0.436 189 P HA 0.209 nan 4.420 nan 0.000 0.271 189 P C 1.014 178.346 177.300 0.053 0.000 1.216 189 P CA 0.418 63.532 63.100 0.022 0.000 0.771 189 P CB 0.969 32.682 31.700 0.022 0.000 0.864 190 S N 1.210 116.944 115.700 0.055 0.000 2.462 190 S HA -0.213 4.257 4.470 0.000 0.000 0.243 190 S C 1.665 176.324 174.600 0.099 0.000 1.003 190 S CA 1.681 59.935 58.200 0.089 0.000 0.970 190 S CB -1.202 62.038 63.200 0.067 0.000 0.762 190 S HN 0.561 nan 8.310 nan 0.000 0.510 191 S N 1.030 116.773 115.700 0.071 0.000 2.425 191 S HA -0.043 4.427 4.470 0.000 0.000 0.225 191 S C 1.819 176.465 174.600 0.076 0.000 1.024 191 S CA 0.906 59.141 58.200 0.058 0.000 0.951 191 S CB -1.295 61.927 63.200 0.037 0.000 0.796 191 S HN 0.468 nan 8.310 nan 0.000 0.498 192 T N 0.514 115.126 114.554 0.097 0.000 2.737 192 T HA -0.071 4.279 4.350 0.000 0.000 0.269 192 T C 0.059 174.881 174.700 0.204 0.000 1.040 192 T CA 1.454 63.626 62.100 0.121 0.000 1.142 192 T CB -0.245 68.687 68.868 0.107 0.000 0.861 192 T HN 0.727 nan 8.240 nan 0.000 0.456 193 W N 0.319 121.620 121.300 0.002 0.000 2.936 193 W HA 0.445 5.105 4.660 -0.000 0.000 0.338 193 W C -2.600 173.924 176.519 0.008 0.000 1.121 193 W CA -2.185 55.166 57.345 0.009 0.000 1.209 193 W CB 1.441 30.906 29.460 0.008 0.000 1.420 193 W HN -0.193 nan 8.180 nan 0.000 0.516 194 P HA -0.113 nan 4.420 nan 0.000 0.234 194 P C 1.687 178.721 177.300 -0.443 0.000 1.167 194 P CA 1.325 63.700 63.100 -1.208 0.000 0.763 194 P CB 0.276 31.307 31.700 -1.115 0.000 0.835 195 S N 0.012 115.591 115.700 -0.202 0.000 2.434 195 S HA -0.240 4.230 4.470 0.000 0.000 0.240 195 S C 1.038 175.612 174.600 -0.042 0.000 1.052 195 S CA 1.452 59.600 58.200 -0.086 0.000 1.198 195 S CB -0.668 62.520 63.200 -0.019 0.000 1.124 195 S HN 0.177 nan 8.310 nan 0.000 0.426 196 E N 0.832 121.053 120.200 0.034 0.000 2.349 196 E HA 0.348 4.698 4.350 0.000 0.000 0.265 196 E C -0.615 176.068 176.600 0.139 0.000 1.064 196 E CA 0.028 56.474 56.400 0.076 0.000 0.886 196 E CB 1.134 30.892 29.700 0.097 0.000 1.036 196 E HN 0.318 nan 8.360 nan 0.000 0.413 197 T N 2.154 116.785 114.554 0.129 0.000 2.884 197 T HA 0.370 4.720 4.350 0.000 0.000 0.298 197 T C -0.687 174.159 174.700 0.243 0.000 0.998 197 T CA -0.416 61.791 62.100 0.178 0.000 1.124 197 T CB 0.525 69.464 68.868 0.118 0.000 0.931 197 T HN 0.226 nan 8.240 nan 0.000 0.531 198 V N 3.985 124.097 119.914 0.330 0.000 2.483 198 V HA 0.507 4.627 4.120 0.000 0.000 0.297 198 V C -0.055 176.213 176.094 0.291 0.000 1.027 198 V CA -0.732 61.749 62.300 0.302 0.000 0.855 198 V CB 2.061 34.030 31.823 0.244 0.000 0.995 198 V HN 1.013 nan 8.190 nan 0.000 0.424 199 T N 3.206 117.911 114.554 0.252 0.000 2.861 199 T HA 0.411 4.761 4.350 0.000 0.000 0.287 199 T C -0.365 174.342 174.700 0.011 0.000 1.003 199 T CA -0.475 61.705 62.100 0.133 0.000 0.977 199 T CB 1.472 70.378 68.868 0.065 0.000 0.996 199 T HN 0.941 nan 8.240 nan 0.000 0.448 200 c N 2.991 121.426 118.600 -0.275 0.000 2.319 200 c HA 0.741 5.311 4.570 0.000 0.000 0.335 200 c C -0.280 173.529 174.090 -0.467 0.000 1.274 200 c CA -1.086 54.749 56.329 -0.824 0.000 1.806 200 c CB -1.060 40.534 42.510 -1.527 0.000 2.329 200 c HN 0.877 nan 8.230 nan 0.000 0.524 201 N N 3.034 121.482 118.700 -0.419 0.000 2.485 201 N HA 0.535 5.275 4.740 0.000 0.000 0.243 201 N C -0.819 174.537 175.510 -0.256 0.000 0.987 201 N CA -0.446 52.453 53.050 -0.253 0.000 0.940 201 N CB 1.609 39.998 38.487 -0.163 0.000 1.122 201 N HN 0.633 nan 8.380 nan 0.000 0.509 202 V N 1.023 120.805 119.914 -0.219 0.000 2.472 202 V HA 0.835 4.955 4.120 0.000 0.000 0.290 202 V C -0.032 175.975 176.094 -0.144 0.000 1.037 202 V CA -0.741 61.441 62.300 -0.198 0.000 0.908 202 V CB 1.244 32.946 31.823 -0.202 0.000 0.985 202 V HN 0.789 nan 8.190 nan 0.000 0.454 203 A N 2.927 125.668 122.820 -0.132 0.000 2.374 203 A HA 0.705 5.026 4.320 0.000 0.000 0.305 203 A C -1.162 176.388 177.584 -0.057 0.000 1.053 203 A CA -0.496 51.490 52.037 -0.085 0.000 0.726 203 A CB 1.059 20.009 19.000 -0.082 0.000 1.229 203 A HN 0.951 nan 8.150 nan 0.000 0.431 204 H N 3.829 122.807 119.070 -0.153 0.000 2.530 204 H HA 0.445 5.001 4.556 0.000 0.000 0.246 204 H C -2.374 172.896 175.328 -0.097 0.000 1.346 204 H CA -2.178 53.775 56.048 -0.159 0.000 1.424 204 H CB 1.047 30.724 29.762 -0.142 0.000 1.445 204 H HN 0.332 nan 8.280 nan 0.000 0.511 205 P HA -0.275 nan 4.420 nan 0.000 0.217 205 P C 1.393 178.502 177.300 -0.318 0.000 1.162 205 P CA 2.552 65.519 63.100 -0.223 0.000 0.901 205 P CB 0.152 31.752 31.700 -0.166 0.000 0.793 206 A N -0.412 122.090 122.820 -0.530 0.000 1.997 206 A HA -0.222 4.098 4.320 0.000 0.000 0.221 206 A C 2.049 179.449 177.584 -0.307 0.000 1.172 206 A CA 2.507 54.282 52.037 -0.436 0.000 0.645 206 A CB -1.381 17.330 19.000 -0.482 0.000 0.813 206 A HN 0.396 nan 8.150 nan 0.000 0.454 207 S N -2.766 112.723 115.700 -0.352 0.000 2.663 207 S HA 0.356 4.826 4.470 0.000 0.000 0.243 207 S C 0.462 175.050 174.600 -0.019 0.000 1.009 207 S CA 0.725 58.899 58.200 -0.044 0.000 0.988 207 S CB -0.218 63.095 63.200 0.188 0.000 0.896 207 S HN 0.768 nan 8.310 nan 0.000 0.502 208 S N 0.913 116.572 115.700 -0.069 0.000 3.581 208 S HA -0.134 4.336 4.470 0.000 0.000 0.354 208 S C 0.107 174.699 174.600 -0.012 0.000 1.059 208 S CA 1.142 59.318 58.200 -0.040 0.000 1.060 208 S CB -2.198 60.987 63.200 -0.026 0.000 0.908 208 S HN 0.806 nan 8.310 nan 0.000 0.475 209 T N 1.627 116.185 114.554 0.008 0.000 2.823 209 T HA 0.614 4.964 4.350 0.000 0.000 0.279 209 T C -0.211 174.489 174.700 -0.000 0.000 0.998 209 T CA -0.614 61.499 62.100 0.022 0.000 0.994 209 T CB 1.959 70.867 68.868 0.068 0.000 0.960 209 T HN 0.318 nan 8.240 nan 0.000 0.448 210 K N 2.320 122.706 120.400 -0.022 0.000 2.535 210 K HA 0.654 4.974 4.320 0.000 0.000 0.250 210 K C -1.894 174.674 176.600 -0.054 0.000 0.948 210 K CA -0.652 55.608 56.287 -0.045 0.000 0.796 210 K CB 1.509 33.982 32.500 -0.044 0.000 1.216 210 K HN 0.400 nan 8.250 nan 0.000 0.432 211 V N 3.109 122.977 119.914 -0.078 0.000 2.577 211 V HA 0.353 4.473 4.120 0.000 0.000 0.303 211 V C -1.157 174.876 176.094 -0.101 0.000 1.042 211 V CA -0.966 61.283 62.300 -0.084 0.000 0.872 211 V CB 1.910 33.673 31.823 -0.100 0.000 0.998 211 V HN 0.776 nan 8.190 nan 0.000 0.423 212 D N 3.485 123.837 120.400 -0.080 0.000 2.344 212 D HA 0.488 5.128 4.640 0.000 0.000 0.239 212 D C -0.463 175.799 176.300 -0.063 0.000 1.064 212 D CA -0.528 53.423 54.000 -0.082 0.000 0.829 212 D CB 2.414 43.182 40.800 -0.053 0.000 1.129 212 D HN 0.316 nan 8.370 nan 0.000 0.506 213 K N 1.744 122.099 120.400 -0.075 0.000 2.483 213 K HA 0.172 4.492 4.320 0.000 0.000 0.256 213 K C -0.383 176.224 176.600 0.012 0.000 0.961 213 K CA -0.695 55.572 56.287 -0.033 0.000 0.873 213 K CB 1.210 33.681 32.500 -0.049 0.000 1.107 213 K HN 0.102 nan 8.250 nan 0.000 0.432 214 K N 4.216 124.647 120.400 0.051 0.000 2.368 214 K HA 0.115 4.435 4.320 0.000 0.000 0.282 214 K C -0.290 176.402 176.600 0.153 0.000 1.035 214 K CA -0.430 55.920 56.287 0.106 0.000 0.973 214 K CB 0.391 32.952 32.500 0.101 0.000 0.957 214 K HN 0.645 nan 8.250 nan 0.000 0.474 215 I N 5.541 126.248 120.570 0.229 0.000 2.291 215 I HA 0.158 4.328 4.170 0.000 0.000 0.290 215 I C -0.777 175.596 176.117 0.426 0.000 1.050 215 I CA -0.419 61.045 61.300 0.274 0.000 1.245 215 I CB 0.839 38.985 38.000 0.244 0.000 1.405 215 I HN 0.293 nan 8.210 nan 0.000 0.478 216 V N 5.970 126.085 119.914 0.335 0.000 2.732 216 V HA 0.770 4.890 4.120 0.000 0.000 0.310 216 V C -1.958 174.348 176.094 0.354 0.000 1.053 216 V CA -1.431 61.055 62.300 0.310 0.000 0.957 216 V CB 0.710 32.621 31.823 0.148 0.000 1.018 216 V HN 0.756 nan 8.190 nan 0.000 0.452 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.222 63.100 0.203 0.000 0.800 217 P CB 0.000 31.628 31.700 -0.120 0.000 0.726