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_B 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 0.000 176.517 176.600 -0.139 0.000 1.382 1 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 1 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 2 V N 2.930 122.676 119.914 -0.279 0.000 2.638 2 V HA 0.586 4.707 4.120 0.001 0.000 0.306 2 V C -0.419 175.500 176.094 -0.291 0.000 1.052 2 V CA -0.643 61.471 62.300 -0.309 0.000 0.885 2 V CB 1.890 33.351 31.823 -0.603 0.000 0.999 2 V HN 0.408 nan 8.190 nan 0.000 0.424 3 Q N 4.492 124.219 119.800 -0.120 0.000 2.309 3 Q HA 0.799 5.140 4.340 0.001 0.000 0.273 3 Q C -2.144 173.845 176.000 -0.019 0.000 1.040 3 Q CA -0.969 54.791 55.803 -0.071 0.000 0.834 3 Q CB 2.559 31.257 28.738 -0.066 0.000 1.345 3 Q HN 0.476 nan 8.270 nan 0.000 0.414 4 L N 2.158 123.387 121.223 0.011 0.000 2.345 4 L HA 0.413 4.753 4.340 0.001 0.000 0.274 4 L C -0.558 176.308 176.870 -0.007 0.000 0.999 4 L CA -0.141 54.700 54.840 0.002 0.000 0.849 4 L CB 1.863 43.927 42.059 0.008 0.000 1.220 4 L HN 0.703 nan 8.230 nan 0.000 0.422 5 Q N 2.487 122.273 119.800 -0.023 0.000 2.256 5 Q HA 0.525 4.865 4.340 0.001 0.000 0.257 5 Q C -0.973 175.025 176.000 -0.003 0.000 0.936 5 Q CA -0.525 55.272 55.803 -0.011 0.000 0.903 5 Q CB 1.474 30.200 28.738 -0.021 0.000 1.263 5 Q HN 0.572 nan 8.270 nan 0.000 0.440 6 Q N 0.746 120.560 119.800 0.024 0.000 2.240 6 Q HA 0.407 4.748 4.340 0.001 0.000 0.260 6 Q C -0.358 175.674 176.000 0.053 0.000 1.018 6 Q CA -0.765 55.075 55.803 0.063 0.000 0.898 6 Q CB 1.867 30.672 28.738 0.111 0.000 1.301 6 Q HN 0.845 nan 8.270 nan 0.000 0.469 7 S N -0.499 115.243 115.700 0.070 0.000 2.617 7 S HA 0.447 4.918 4.470 0.001 0.000 0.259 7 S C 0.487 175.109 174.600 0.035 0.000 1.301 7 S CA -0.441 57.785 58.200 0.043 0.000 0.984 7 S CB 0.451 63.678 63.200 0.046 0.000 0.954 7 S HN 0.686 nan 8.310 nan 0.000 0.572 8 G N -0.514 108.294 108.800 0.012 0.000 2.580 8 G HA2 0.547 4.507 3.960 0.001 0.000 0.278 8 G HA3 0.547 4.507 3.960 0.001 0.000 0.278 8 G C 0.250 175.147 174.900 -0.006 0.000 1.212 8 G CA -0.619 44.481 45.100 -0.001 0.000 0.939 8 G HN 1.257 nan 8.290 nan 0.000 0.513 9 A N -0.407 122.402 122.820 -0.018 0.000 2.583 9 A HA 0.400 4.720 4.320 0.001 0.000 0.231 9 A C 0.304 177.863 177.584 -0.042 0.000 1.065 9 A CA 0.789 52.812 52.037 -0.024 0.000 0.760 9 A CB 0.235 19.207 19.000 -0.048 0.000 1.001 9 A HN 0.638 nan 8.150 nan 0.000 0.509 10 E N 0.291 120.469 120.200 -0.037 0.000 2.263 10 E HA 0.511 4.861 4.350 0.001 0.000 0.268 10 E C -1.458 175.112 176.600 -0.049 0.000 0.884 10 E CA -0.528 55.842 56.400 -0.051 0.000 0.766 10 E CB 1.455 31.123 29.700 -0.053 0.000 1.196 10 E HN 0.556 nan 8.360 nan 0.000 0.416 11 L N 3.197 124.383 121.223 -0.062 0.000 2.313 11 L HA 0.943 5.284 4.340 0.001 0.000 0.283 11 L C -1.411 175.439 176.870 -0.035 0.000 1.013 11 L CA -0.375 54.435 54.840 -0.050 0.000 0.816 11 L CB 0.902 42.916 42.059 -0.075 0.000 1.236 11 L HN 0.674 nan 8.230 nan 0.000 0.419 12 A N 6.163 128.973 122.820 -0.017 0.000 2.498 12 A HA 0.783 5.104 4.320 0.001 0.000 0.298 12 A C -0.676 176.911 177.584 0.004 0.000 1.075 12 A CA -0.904 51.125 52.037 -0.013 0.000 0.714 12 A CB 1.729 20.715 19.000 -0.024 0.000 1.299 12 A HN 0.794 nan 8.150 nan 0.000 0.407 13 R N 0.636 121.140 120.500 0.005 0.000 2.577 13 R HA 0.501 4.841 4.340 0.001 0.000 0.269 13 R C -2.785 173.524 176.300 0.015 0.000 1.084 13 R CA -1.549 54.560 56.100 0.016 0.000 1.163 13 R CB -0.518 29.790 30.300 0.014 0.000 1.100 13 R HN 0.301 nan 8.270 nan 0.000 0.547 14 P HA 0.084 nan 4.420 nan 0.000 0.272 14 P C 0.612 177.921 177.300 0.015 0.000 1.223 14 P CA 0.809 63.923 63.100 0.023 0.000 0.784 14 P CB 0.634 32.350 31.700 0.028 0.000 0.923 15 G N 0.254 109.063 108.800 0.014 0.000 2.304 15 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 15 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 15 G C 0.712 175.612 174.900 0.001 0.000 1.014 15 G CA 0.361 45.466 45.100 0.008 0.000 0.619 15 G HN 0.819 nan 8.290 nan 0.000 0.525 16 A N -0.178 122.641 122.820 -0.003 0.000 2.523 16 A HA 0.843 5.164 4.320 0.001 0.000 0.251 16 A C 0.973 178.544 177.584 -0.022 0.000 1.706 16 A CA 1.416 53.445 52.037 -0.013 0.000 0.847 16 A CB 0.140 19.131 19.000 -0.015 0.000 1.571 16 A HN 2.233 nan 8.150 nan 0.000 0.625 17 S N -1.929 113.750 115.700 -0.035 0.000 2.586 17 S HA 0.484 4.955 4.470 0.001 0.000 0.296 17 S C -0.737 173.820 174.600 -0.071 0.000 1.120 17 S CA -0.202 57.966 58.200 -0.053 0.000 0.927 17 S CB 0.313 63.484 63.200 -0.048 0.000 1.114 17 S HN 1.883 nan 8.310 nan 0.000 0.453 18 V N -0.083 119.771 119.914 -0.101 0.000 2.973 18 V HA 0.773 4.894 4.120 0.001 0.000 0.314 18 V C -0.043 175.971 176.094 -0.134 0.000 1.066 18 V CA -0.836 61.394 62.300 -0.116 0.000 1.021 18 V CB 1.480 33.215 31.823 -0.146 0.000 1.076 18 V HN 1.079 nan 8.190 nan 0.000 0.462 19 K N 2.081 122.416 120.400 -0.109 0.000 2.559 19 K HA 0.618 4.938 4.320 0.001 0.000 0.249 19 K C -1.219 175.349 176.600 -0.054 0.000 0.958 19 K CA -0.582 55.656 56.287 -0.081 0.000 0.901 19 K CB 1.162 33.632 32.500 -0.050 0.000 1.124 19 K HN 0.808 nan 8.250 nan 0.000 0.437 20 L N 1.691 122.835 121.223 -0.132 0.000 2.416 20 L HA 0.576 4.916 4.340 0.001 0.000 0.263 20 L C -0.092 176.783 176.870 0.008 0.000 1.065 20 L CA -0.886 53.890 54.840 -0.107 0.000 0.798 20 L CB 1.746 43.633 42.059 -0.286 0.000 1.267 20 L HN 0.704 nan 8.230 nan 0.000 0.467 21 S N -0.837 114.932 115.700 0.114 0.000 2.543 21 S HA 0.410 4.881 4.470 0.001 0.000 0.273 21 S C -1.316 173.397 174.600 0.189 0.000 1.152 21 S CA -0.800 57.451 58.200 0.084 0.000 0.910 21 S CB 1.279 64.419 63.200 -0.101 0.000 1.105 21 S HN 0.579 nan 8.310 nan 0.000 0.465 22 c N 3.313 122.026 118.600 0.188 0.000 2.340 22 c HA 0.764 5.335 4.570 0.001 0.000 0.323 22 c C -0.062 174.009 174.090 -0.032 0.000 1.260 22 c CA -0.559 55.798 56.329 0.046 0.000 1.464 22 c CB 0.251 42.677 42.510 -0.141 0.000 2.156 22 c HN 1.046 nan 8.230 nan 0.000 0.476 23 R N 2.875 123.334 120.500 -0.068 0.000 2.460 23 R HA 0.740 5.081 4.340 0.001 0.000 0.303 23 R C -0.354 175.884 176.300 -0.104 0.000 0.968 23 R CA -0.263 55.766 56.100 -0.118 0.000 0.889 23 R CB 0.923 31.140 30.300 -0.140 0.000 1.123 23 R HN 0.665 nan 8.270 nan 0.000 0.455 24 T N -0.830 113.638 114.554 -0.143 0.000 2.895 24 T HA 0.584 4.935 4.350 0.001 0.000 0.283 24 T C -0.199 174.331 174.700 -0.283 0.000 1.014 24 T CA -0.856 61.124 62.100 -0.200 0.000 1.037 24 T CB 1.641 70.324 68.868 -0.308 0.000 1.006 24 T HN 0.491 nan 8.240 nan 0.000 0.468 25 S N 0.335 115.882 115.700 -0.255 0.000 2.668 25 S HA 0.700 5.170 4.470 0.001 0.000 0.277 25 S C 0.710 175.223 174.600 -0.145 0.000 1.170 25 S CA -0.247 57.831 58.200 -0.202 0.000 0.994 25 S CB 1.250 64.371 63.200 -0.131 0.000 1.051 25 S HN 1.732 nan 8.310 nan 0.000 0.484 26 G N 1.619 110.341 108.800 -0.130 0.000 2.205 26 G HA2 -0.111 3.850 3.960 0.001 0.000 0.180 26 G HA3 -0.111 3.850 3.960 0.001 0.000 0.180 26 G C -0.441 174.518 174.900 0.099 0.000 1.004 26 G CA 0.366 45.456 45.100 -0.017 0.000 0.670 26 G HN 1.321 nan 8.290 nan 0.000 0.496 27 Y N -1.145 119.115 120.300 -0.066 0.000 2.713 27 Y HA 0.657 5.208 4.550 0.001 0.000 0.335 27 Y C 0.134 176.054 175.900 0.034 0.000 1.222 27 Y CA -0.945 57.131 58.100 -0.039 0.000 1.061 27 Y CB 0.393 38.737 38.460 -0.194 0.000 1.314 27 Y HN 0.712 nan 8.280 nan 0.000 0.453 28 S N 1.600 117.498 115.700 0.331 0.000 2.671 28 S HA -0.006 4.464 4.470 0.001 0.000 0.331 28 S C 0.636 175.383 174.600 0.245 0.000 1.182 28 S CA -0.346 58.008 58.200 0.257 0.000 1.276 28 S CB -0.821 62.548 63.200 0.281 0.000 1.360 28 S HN 0.696 nan 8.310 nan 0.000 0.563 29 F N 4.438 124.316 119.950 -0.120 0.000 2.115 29 F HA -0.221 4.306 4.527 0.001 0.000 0.300 29 F C 2.585 178.316 175.800 -0.114 0.000 1.092 29 F CA 2.321 60.217 58.000 -0.174 0.000 1.245 29 F CB -0.919 37.954 39.000 -0.213 0.000 0.995 29 F HN 0.704 nan 8.300 nan 0.000 0.481 30 T N -3.756 110.745 114.554 -0.089 0.000 2.985 30 T HA -0.052 4.298 4.350 0.001 0.000 0.266 30 T C 1.278 175.729 174.700 -0.415 0.000 1.076 30 T CA 0.964 62.903 62.100 -0.268 0.000 1.135 30 T CB -1.097 67.737 68.868 -0.057 0.000 0.890 30 T HN 0.317 nan 8.240 nan 0.000 0.480 31 T N -0.472 113.995 114.554 -0.145 0.000 3.315 31 T HA 0.581 4.932 4.350 0.001 0.000 0.275 31 T C -0.999 173.649 174.700 -0.086 0.000 1.598 31 T CA -0.797 61.263 62.100 -0.067 0.000 1.368 31 T CB -0.944 67.945 68.868 0.036 0.000 1.079 31 T HN 0.371 nan 8.240 nan 0.000 0.703 32 Y N -0.780 119.295 120.300 -0.375 0.000 2.573 32 Y HA 0.418 4.969 4.550 0.001 0.000 0.328 32 Y C -1.362 174.368 175.900 -0.283 0.000 1.170 32 Y CA -1.940 56.074 58.100 -0.143 0.000 1.078 32 Y CB 1.206 39.684 38.460 0.030 0.000 1.341 32 Y HN 0.417 nan 8.280 nan 0.000 0.459 33 W N 3.967 125.360 121.300 0.155 0.000 2.283 33 W HA 0.628 5.289 4.660 0.001 0.000 0.341 33 W C -0.340 176.167 176.519 -0.019 0.000 1.206 33 W CA -0.614 56.785 57.345 0.091 0.000 1.294 33 W CB 1.310 30.871 29.460 0.168 0.000 1.154 33 W HN 0.360 nan 8.180 nan 0.000 0.613 34 M N 2.597 122.363 119.600 0.277 0.000 2.106 34 M HA 0.323 4.803 4.480 0.001 0.000 0.288 34 M C -1.451 174.812 176.300 -0.062 0.000 0.941 34 M CA -0.355 54.945 55.300 0.000 0.000 0.934 34 M CB 1.188 33.757 32.600 -0.052 0.000 1.551 34 M HN 0.435 nan 8.290 nan 0.000 0.437 35 Q N 2.916 122.526 119.800 -0.317 0.000 2.297 35 Q HA 0.771 5.112 4.340 0.001 0.000 0.269 35 Q C -1.760 173.822 176.000 -0.696 0.000 1.051 35 Q CA -0.104 55.399 55.803 -0.501 0.000 0.869 35 Q CB 1.744 30.015 28.738 -0.777 0.000 1.346 35 Q HN 0.756 nan 8.270 nan 0.000 0.457 36 W N 0.286 121.227 121.300 -0.600 0.000 2.739 36 W HA 0.706 5.366 4.660 0.001 0.000 0.331 36 W C -1.102 175.124 176.519 -0.488 0.000 1.049 36 W CA -0.513 56.587 57.345 -0.407 0.000 1.234 36 W CB 1.516 30.817 29.460 -0.265 0.000 1.404 36 W HN 0.324 nan 8.180 nan 0.000 0.477 37 V N 3.166 123.051 119.914 -0.048 0.000 3.074 37 V HA 0.701 4.821 4.120 0.001 0.000 0.314 37 V C -0.415 175.687 176.094 0.013 0.000 1.117 37 V CA -1.371 60.908 62.300 -0.034 0.000 1.014 37 V CB 2.348 34.225 31.823 0.089 0.000 1.057 37 V HN 0.562 nan 8.190 nan 0.000 0.438 38 R N 1.620 122.072 120.500 -0.080 0.000 2.771 38 R HA 0.749 5.090 4.340 0.001 0.000 0.274 38 R C -1.383 174.816 176.300 -0.168 0.000 0.987 38 R CA -0.875 55.038 56.100 -0.311 0.000 0.908 38 R CB 2.204 32.071 30.300 -0.721 0.000 1.213 38 R HN 0.625 nan 8.270 nan 0.000 0.468 39 Q N 2.163 121.842 119.800 -0.202 0.000 2.337 39 Q HA 0.338 4.678 4.340 0.001 0.000 0.264 39 Q C -0.968 174.977 176.000 -0.090 0.000 1.007 39 Q CA -0.740 55.010 55.803 -0.090 0.000 0.727 39 Q CB 1.681 30.388 28.738 -0.052 0.000 1.256 39 Q HN 0.536 nan 8.270 nan 0.000 0.467 40 R N 3.167 123.638 120.500 -0.049 0.000 2.615 40 R HA 0.139 4.480 4.340 0.001 0.000 0.270 40 R C -1.713 174.586 176.300 -0.001 0.000 1.081 40 R CA -1.578 54.511 56.100 -0.018 0.000 1.154 40 R CB 0.118 30.426 30.300 0.014 0.000 1.063 40 R HN 0.456 nan 8.270 nan 0.000 0.519 41 P HA -0.256 nan 4.420 nan 0.000 0.222 41 P C 0.311 177.620 177.300 0.016 0.000 1.148 41 P CA 1.952 65.064 63.100 0.020 0.000 0.813 41 P CB 0.074 31.792 31.700 0.031 0.000 0.746 42 G N -2.875 105.932 108.800 0.011 0.000 4.112 42 G HA2 -0.067 3.893 3.960 0.001 0.000 0.223 42 G HA3 -0.067 3.893 3.960 0.001 0.000 0.223 42 G C -0.017 174.890 174.900 0.011 0.000 0.883 42 G CA -0.460 44.646 45.100 0.010 0.000 1.195 42 G HN 0.264 nan 8.290 nan 0.000 0.730 43 Q N 0.968 120.776 119.800 0.013 0.000 2.302 43 Q HA 0.477 4.817 4.340 0.001 0.000 0.332 43 Q C 1.074 177.089 176.000 0.025 0.000 0.913 43 Q CA -0.130 55.686 55.803 0.020 0.000 1.098 43 Q CB 1.249 30.003 28.738 0.028 0.000 1.236 43 Q HN 1.024 nan 8.270 nan 0.000 0.436 44 G N 1.179 109.990 108.800 0.018 0.000 3.226 44 G HA2 -0.283 3.678 3.960 0.001 0.000 0.668 44 G HA3 -0.283 3.678 3.960 0.001 0.000 0.668 44 G C -0.177 174.749 174.900 0.043 0.000 1.647 44 G CA -0.726 44.389 45.100 0.026 0.000 1.202 44 G HN 0.388 nan 8.290 nan 0.000 0.598 45 L N 0.808 122.065 121.223 0.058 0.000 2.485 45 L HA 0.273 4.614 4.340 0.001 0.000 0.275 45 L C 1.019 177.973 176.870 0.140 0.000 1.207 45 L CA 0.537 55.434 54.840 0.094 0.000 0.855 45 L CB 0.285 42.427 42.059 0.138 0.000 1.114 45 L HN 0.618 nan 8.230 nan 0.000 0.485 46 E N 2.180 122.476 120.200 0.160 0.000 2.210 46 E HA 0.181 4.532 4.350 0.001 0.000 0.266 46 E C -1.225 175.565 176.600 0.316 0.000 0.883 46 E CA -0.649 55.902 56.400 0.251 0.000 0.761 46 E CB 2.102 31.979 29.700 0.294 0.000 1.156 46 E HN 0.467 nan 8.360 nan 0.000 0.412 47 W N 5.495 126.913 121.300 0.196 0.000 2.238 47 W HA 0.191 4.852 4.660 0.001 0.000 0.321 47 W C -0.378 176.326 176.519 0.308 0.000 1.293 47 W CA -0.065 57.386 57.345 0.177 0.000 1.204 47 W CB 0.566 30.095 29.460 0.116 0.000 1.167 47 W HN 0.689 nan 8.180 nan 0.000 0.553 48 I N 3.562 124.034 120.570 -0.163 0.000 3.578 48 I HA 0.315 4.485 4.170 0.001 0.000 0.238 48 I C 0.576 176.735 176.117 0.070 0.000 1.080 48 I CA 0.267 61.495 61.300 -0.121 0.000 1.538 48 I CB -0.110 37.532 38.000 -0.598 0.000 1.477 48 I HN 0.369 nan 8.210 nan 0.000 0.464 49 A N 0.142 122.835 122.820 -0.212 0.000 2.564 49 A HA 0.876 5.197 4.320 0.001 0.000 0.291 49 A C -1.763 175.730 177.584 -0.151 0.000 1.102 49 A CA -0.090 51.882 52.037 -0.109 0.000 0.660 49 A CB 1.168 20.017 19.000 -0.251 0.000 1.283 49 A HN 0.271 nan 8.150 nan 0.000 0.430 50 A N -0.218 122.578 122.820 -0.041 0.000 2.556 50 A HA 0.876 5.196 4.320 0.001 0.000 0.294 50 A C -1.254 176.489 177.584 0.264 0.000 1.091 50 A CA -0.323 51.769 52.037 0.092 0.000 0.704 50 A CB 1.208 20.255 19.000 0.078 0.000 1.300 50 A HN 1.770 nan 8.150 nan 0.000 0.406 51 I N 0.003 120.833 120.570 0.434 0.000 2.722 51 I HA 0.477 4.647 4.170 0.001 0.000 0.295 51 I C -2.017 174.253 176.117 0.255 0.000 1.161 51 I CA -0.705 60.818 61.300 0.373 0.000 1.032 51 I CB 2.092 40.199 38.000 0.179 0.000 1.244 51 I HN 0.761 nan 8.210 nan 0.000 0.421 52 Y N 9.169 129.328 120.300 -0.236 0.000 2.593 52 Y HA 0.441 4.992 4.550 0.001 0.000 0.331 52 Y C -2.168 173.523 175.900 -0.348 0.000 0.986 52 Y CA -1.980 55.734 58.100 -0.644 0.000 1.262 52 Y CB 1.025 38.760 38.460 -1.208 0.000 1.098 52 Y HN 0.418 nan 8.280 nan 0.000 0.506 53 P HA -0.192 nan 4.420 nan 0.000 0.214 53 P C 0.842 177.997 177.300 -0.242 0.000 1.172 53 P CA 2.271 65.100 63.100 -0.452 0.000 0.925 53 P CB 0.158 31.227 31.700 -1.052 0.000 0.793 54 G N -1.248 107.343 108.800 -0.348 0.000 3.392 54 G HA2 0.077 4.037 3.960 0.001 0.000 0.247 54 G HA3 0.077 4.037 3.960 0.001 0.000 0.247 54 G C 0.089 175.039 174.900 0.082 0.000 1.161 54 G CA 0.261 45.309 45.100 -0.086 0.000 1.739 54 G HN 0.227 nan 8.290 nan 0.000 0.619 55 D N 0.170 120.627 120.400 0.094 0.000 4.260 55 D HA -0.091 4.549 4.640 0.001 0.000 0.169 55 D C 0.228 176.575 176.300 0.079 0.000 0.618 55 D CA -0.402 53.663 54.000 0.110 0.000 0.656 55 D CB -1.047 39.845 40.800 0.153 0.000 1.691 55 D HN 0.113 nan 8.370 nan 0.000 0.197 56 D N 1.683 122.122 120.400 0.064 0.000 2.818 56 D HA -0.236 4.404 4.640 0.001 0.000 0.222 56 D C -0.136 176.221 176.300 0.096 0.000 1.182 56 D CA 1.267 55.312 54.000 0.075 0.000 0.612 56 D CB -0.874 39.975 40.800 0.082 0.000 1.040 56 D HN 0.483 nan 8.370 nan 0.000 0.412 57 D N -0.166 120.285 120.400 0.086 0.000 2.441 57 D HA 0.406 5.047 4.640 0.001 0.000 0.221 57 D C -0.563 175.871 176.300 0.223 0.000 1.156 57 D CA -0.492 53.582 54.000 0.123 0.000 0.896 57 D CB 0.282 41.114 40.800 0.052 0.000 1.028 57 D HN 0.189 nan 8.370 nan 0.000 0.509 58 A N 4.371 127.324 122.820 0.221 0.000 2.274 58 A HA 0.705 5.025 4.320 0.001 0.000 0.309 58 A C -0.043 177.612 177.584 0.118 0.000 1.226 58 A CA -0.750 51.386 52.037 0.165 0.000 0.853 58 A CB 0.628 19.701 19.000 0.121 0.000 1.146 58 A HN 0.557 nan 8.150 nan 0.000 0.518 59 R N 1.405 121.917 120.500 0.019 0.000 2.437 59 R HA 0.582 4.922 4.340 0.001 0.000 0.310 59 R C -1.395 174.831 176.300 -0.123 0.000 0.955 59 R CA -0.142 55.991 56.100 0.055 0.000 0.851 59 R CB 1.133 31.511 30.300 0.129 0.000 1.161 59 R HN 0.764 nan 8.270 nan 0.000 0.446 60 Y N -0.312 120.111 120.300 0.205 0.000 2.654 60 Y HA 0.590 5.140 4.550 0.001 0.000 0.328 60 Y C 0.936 176.974 175.900 0.230 0.000 1.174 60 Y CA -0.785 57.453 58.100 0.230 0.000 1.293 60 Y CB 1.329 39.904 38.460 0.192 0.000 1.464 60 Y HN 0.517 nan 8.280 nan 0.000 0.559 61 T N -2.820 111.999 114.554 0.442 0.000 2.916 61 T HA 0.240 4.590 4.350 0.001 0.000 0.292 61 T C 0.441 175.262 174.700 0.203 0.000 1.055 61 T CA -0.924 61.351 62.100 0.292 0.000 1.009 61 T CB 1.800 70.862 68.868 0.323 0.000 1.118 61 T HN 0.545 nan 8.240 nan 0.000 0.497 62 Q N 1.123 120.985 119.800 0.104 0.000 2.028 62 Q HA -0.294 4.046 4.340 0.001 0.000 0.213 62 Q C 2.038 178.033 176.000 -0.008 0.000 1.017 62 Q CA 2.245 58.072 55.803 0.041 0.000 0.875 62 Q CB -0.587 28.156 28.738 0.008 0.000 0.962 62 Q HN 0.845 nan 8.270 nan 0.000 0.413 63 K N -0.199 120.140 120.400 -0.101 0.000 2.032 63 K HA -0.198 4.123 4.320 0.001 0.000 0.218 63 K C 1.814 178.196 176.600 -0.362 0.000 1.054 63 K CA 2.034 58.126 56.287 -0.325 0.000 0.941 63 K CB -0.189 31.946 32.500 -0.609 0.000 0.720 63 K HN 0.113 nan 8.250 nan 0.000 0.449 64 F N 0.473 120.502 119.950 0.132 0.000 2.765 64 F HA 0.185 4.712 4.527 0.001 0.000 0.302 64 F C 1.823 177.688 175.800 0.109 0.000 1.111 64 F CA 0.127 58.207 58.000 0.134 0.000 1.359 64 F CB 0.040 39.150 39.000 0.183 0.000 1.097 64 F HN -0.017 nan 8.300 nan 0.000 0.577 65 K N 0.529 121.047 120.400 0.198 0.000 2.362 65 K HA -0.126 4.195 4.320 0.001 0.000 0.202 65 K C 2.174 178.739 176.600 -0.058 0.000 1.045 65 K CA 1.276 57.592 56.287 0.047 0.000 0.936 65 K CB -0.340 32.189 32.500 0.047 0.000 0.747 65 K HN 0.411 nan 8.250 nan 0.000 0.467 66 G N 0.722 109.527 108.800 0.009 0.000 2.570 66 G HA2 -0.140 3.820 3.960 0.001 0.000 0.209 66 G HA3 -0.140 3.820 3.960 0.001 0.000 0.209 66 G C 1.114 176.016 174.900 0.003 0.000 1.168 66 G CA 0.290 45.382 45.100 -0.014 0.000 0.831 66 G HN 0.340 nan 8.290 nan 0.000 0.564 67 K N 0.157 120.595 120.400 0.064 0.000 2.444 67 K HA 0.592 4.912 4.320 0.001 0.000 0.193 67 K C 0.578 177.217 176.600 0.065 0.000 1.024 67 K CA 0.494 56.820 56.287 0.065 0.000 1.077 67 K CB 0.607 33.166 32.500 0.099 0.000 0.833 67 K HN 0.196 nan 8.250 nan 0.000 0.517 68 A N 1.617 124.496 122.820 0.100 0.000 2.291 68 A HA 0.425 4.745 4.320 0.001 0.000 0.311 68 A C -0.416 177.238 177.584 0.117 0.000 1.224 68 A CA -0.606 51.494 52.037 0.105 0.000 0.821 68 A CB 0.884 20.005 19.000 0.202 0.000 1.172 68 A HN 0.356 nan 8.150 nan 0.000 0.494 69 T N 0.128 114.733 114.554 0.086 0.000 2.932 69 T HA 0.732 5.082 4.350 0.001 0.000 0.289 69 T C -0.999 173.814 174.700 0.189 0.000 1.039 69 T CA -0.663 61.527 62.100 0.150 0.000 1.024 69 T CB 1.262 70.154 68.868 0.040 0.000 1.090 69 T HN 0.842 nan 8.240 nan 0.000 0.496 70 L N 2.822 124.211 121.223 0.277 0.000 2.482 70 L HA 0.659 4.999 4.340 0.001 0.000 0.269 70 L C -0.124 176.860 176.870 0.191 0.000 0.967 70 L CA 0.023 54.963 54.840 0.167 0.000 0.851 70 L CB 2.033 44.161 42.059 0.115 0.000 1.242 70 L HN 1.195 nan 8.230 nan 0.000 0.404 71 T N 1.663 116.335 114.554 0.196 0.000 2.924 71 T HA 0.989 5.340 4.350 0.001 0.000 0.291 71 T C -0.434 174.433 174.700 0.278 0.000 1.045 71 T CA -0.417 61.813 62.100 0.217 0.000 1.015 71 T CB 1.997 70.976 68.868 0.186 0.000 1.103 71 T HN 0.831 nan 8.240 nan 0.000 0.496 72 A N 0.718 123.689 122.820 0.252 0.000 2.374 72 A HA 0.716 5.037 4.320 0.001 0.000 0.317 72 A C -1.031 176.719 177.584 0.275 0.000 1.094 72 A CA -0.755 51.458 52.037 0.293 0.000 0.765 72 A CB 1.621 20.776 19.000 0.258 0.000 1.268 72 A HN 0.880 nan 8.150 nan 0.000 0.438 73 D N 0.682 121.229 120.400 0.245 0.000 2.434 73 D HA 0.306 4.947 4.640 0.001 0.000 0.275 73 D C 0.980 177.277 176.300 -0.005 0.000 1.172 73 D CA -0.342 53.739 54.000 0.136 0.000 0.916 73 D CB 0.303 41.201 40.800 0.164 0.000 1.041 73 D HN 0.474 nan 8.370 nan 0.000 0.501 74 R N 0.444 121.011 120.500 0.111 0.000 2.261 74 R HA -0.099 4.242 4.340 0.001 0.000 0.236 74 R C 1.443 177.679 176.300 -0.107 0.000 1.141 74 R CA 1.345 57.494 56.100 0.082 0.000 1.001 74 R CB -0.122 30.283 30.300 0.175 0.000 0.866 74 R HN 0.341 nan 8.270 nan 0.000 0.468 75 S N -1.464 114.183 115.700 -0.088 0.000 2.605 75 S HA 0.158 4.629 4.470 0.001 0.000 0.217 75 S C 0.933 175.447 174.600 -0.143 0.000 0.958 75 S CA -0.123 58.021 58.200 -0.093 0.000 0.919 75 S CB 0.734 63.910 63.200 -0.039 0.000 0.780 75 S HN 0.040 nan 8.310 nan 0.000 0.507 76 S N -0.030 115.524 115.700 -0.244 0.000 2.700 76 S HA 0.288 4.759 4.470 0.001 0.000 0.272 76 S C 0.135 174.478 174.600 -0.428 0.000 1.052 76 S CA -0.057 57.994 58.200 -0.248 0.000 1.317 76 S CB 0.395 63.508 63.200 -0.144 0.000 1.212 76 S HN 0.390 nan 8.310 nan 0.000 0.675 77 S N 1.258 116.485 115.700 -0.787 0.000 3.706 77 S HA -0.141 4.330 4.470 0.001 0.000 0.363 77 S C -0.303 173.773 174.600 -0.872 0.000 0.999 77 S CA 0.568 57.907 58.200 -1.434 0.000 1.143 77 S CB -1.498 61.191 63.200 -0.850 0.000 0.902 77 S HN 0.615 nan 8.310 nan 0.000 0.476 78 I N 0.262 120.467 120.570 -0.609 0.000 2.582 78 I HA 0.548 4.719 4.170 0.001 0.000 0.292 78 I C -0.129 175.899 176.117 -0.148 0.000 1.066 78 I CA -0.979 60.129 61.300 -0.321 0.000 1.053 78 I CB 2.167 39.921 38.000 -0.409 0.000 1.241 78 I HN -0.018 nan 8.210 nan 0.000 0.421 79 V N 6.040 125.912 119.914 -0.070 0.000 2.409 79 V HA 0.363 4.484 4.120 0.001 0.000 0.291 79 V C -1.029 175.063 176.094 -0.004 0.000 1.020 79 V CA -0.576 61.785 62.300 0.102 0.000 0.848 79 V CB 1.468 33.475 31.823 0.307 0.000 0.990 79 V HN 0.408 nan 8.190 nan 0.000 0.430 80 Y N 4.857 125.255 120.300 0.163 0.000 2.326 80 Y HA 0.509 5.059 4.550 0.001 0.000 0.337 80 Y C 0.146 175.971 175.900 -0.126 0.000 1.023 80 Y CA -0.569 57.547 58.100 0.026 0.000 1.143 80 Y CB 1.315 39.773 38.460 -0.004 0.000 1.183 80 Y HN 0.382 nan 8.280 nan 0.000 0.485 81 L N 5.290 126.336 121.223 -0.295 0.000 2.287 81 L HA 0.465 4.806 4.340 0.001 0.000 0.287 81 L C -1.005 175.629 176.870 -0.392 0.000 1.022 81 L CA -0.510 53.944 54.840 -0.642 0.000 0.814 81 L CB 1.519 42.576 42.059 -1.670 0.000 1.217 81 L HN 0.770 nan 8.230 nan 0.000 0.420 82 Q N 5.269 124.926 119.800 -0.238 0.000 2.337 82 Q HA 0.592 4.933 4.340 0.001 0.000 0.266 82 Q C -1.994 173.905 176.000 -0.169 0.000 1.023 82 Q CA -0.744 54.953 55.803 -0.177 0.000 0.829 82 Q CB 2.334 31.015 28.738 -0.095 0.000 1.306 82 Q HN 0.732 nan 8.270 nan 0.000 0.449 83 L N 3.456 124.573 121.223 -0.176 0.000 2.341 83 L HA 0.532 4.873 4.340 0.001 0.000 0.278 83 L C -0.857 175.970 176.870 -0.071 0.000 1.005 83 L CA -0.874 53.893 54.840 -0.122 0.000 0.818 83 L CB 1.980 43.934 42.059 -0.175 0.000 1.259 83 L HN 0.702 nan 8.230 nan 0.000 0.418 84 N N 0.078 118.761 118.700 -0.028 0.000 2.443 84 N HA 0.411 5.151 4.740 0.001 0.000 0.293 84 N C -0.647 174.864 175.510 0.001 0.000 1.159 84 N CA -0.581 52.458 53.050 -0.019 0.000 0.904 84 N CB 1.526 40.003 38.487 -0.016 0.000 1.214 84 N HN 0.514 nan 8.380 nan 0.000 0.513 85 S N 0.397 116.096 115.700 -0.001 0.000 3.275 85 S HA -0.150 4.320 4.470 0.001 0.000 0.385 85 S C -0.444 174.169 174.600 0.021 0.000 0.887 85 S CA -0.016 58.190 58.200 0.009 0.000 1.346 85 S CB -1.043 62.165 63.200 0.014 0.000 0.955 85 S HN 0.337 nan 8.310 nan 0.000 0.587 86 L N 2.334 123.566 121.223 0.015 0.000 2.439 86 L HA 0.531 4.871 4.340 0.001 0.000 0.269 86 L C 1.141 178.034 176.870 0.039 0.000 1.179 86 L CA 0.899 55.755 54.840 0.027 0.000 0.828 86 L CB 0.673 42.738 42.059 0.011 0.000 1.106 86 L HN 0.626 nan 8.230 nan 0.000 0.467 87 T N -0.310 114.278 114.554 0.057 0.000 2.883 87 T HA 0.242 4.593 4.350 0.001 0.000 0.296 87 T C 1.013 175.753 174.700 0.067 0.000 1.117 87 T CA 0.026 62.160 62.100 0.056 0.000 1.006 87 T CB 1.594 70.497 68.868 0.058 0.000 1.191 87 T HN 0.604 nan 8.240 nan 0.000 0.508 88 S N 0.376 116.112 115.700 0.060 0.000 2.419 88 S HA -0.177 4.293 4.470 0.001 0.000 0.235 88 S C 1.559 176.204 174.600 0.075 0.000 1.019 88 S CA 1.396 59.635 58.200 0.065 0.000 0.982 88 S CB -0.488 62.746 63.200 0.057 0.000 0.789 88 S HN 0.664 nan 8.310 nan 0.000 0.490 89 E N 1.813 122.059 120.200 0.076 0.000 2.130 89 E HA -0.116 4.234 4.350 0.001 0.000 0.196 89 E C 1.383 178.055 176.600 0.120 0.000 0.998 89 E CA 1.499 57.951 56.400 0.087 0.000 0.806 89 E CB -0.303 29.446 29.700 0.082 0.000 0.738 89 E HN 0.614 nan 8.360 nan 0.000 0.459 90 D N -0.200 120.286 120.400 0.143 0.000 2.363 90 D HA 0.003 4.644 4.640 0.001 0.000 0.220 90 D C -0.097 176.345 176.300 0.235 0.000 0.994 90 D CA 0.273 54.402 54.000 0.215 0.000 0.890 90 D CB 0.013 40.937 40.800 0.207 0.000 0.906 90 D HN -0.066 nan 8.370 nan 0.000 0.530 91 S N 0.713 116.505 115.700 0.153 0.000 2.507 91 S HA 0.383 4.853 4.470 0.001 0.000 0.299 91 S C 0.290 174.961 174.600 0.120 0.000 1.214 91 S CA -0.203 58.080 58.200 0.139 0.000 1.137 91 S CB 0.398 63.653 63.200 0.092 0.000 1.009 91 S HN 0.354 nan 8.310 nan 0.000 0.512 92 A N 3.505 126.420 122.820 0.159 0.000 2.438 92 A HA 0.640 4.960 4.320 0.001 0.000 0.301 92 A C -1.435 176.162 177.584 0.020 0.000 1.101 92 A CA -0.708 51.331 52.037 0.003 0.000 0.621 92 A CB 0.776 19.661 19.000 -0.192 0.000 1.350 92 A HN 0.459 nan 8.150 nan 0.000 0.496 93 V N 1.387 121.245 119.914 -0.093 0.000 2.333 93 V HA 0.414 4.534 4.120 0.001 0.000 0.274 93 V C -1.331 174.717 176.094 -0.076 0.000 1.028 93 V CA -0.181 62.128 62.300 0.014 0.000 0.851 93 V CB 0.205 32.039 31.823 0.019 0.000 1.000 93 V HN 0.601 nan 8.190 nan 0.000 0.456 94 Y N 2.730 123.094 120.300 0.106 0.000 2.350 94 Y HA 0.539 5.090 4.550 0.001 0.000 0.340 94 Y C 0.983 177.031 175.900 0.246 0.000 1.006 94 Y CA -0.094 58.113 58.100 0.178 0.000 1.166 94 Y CB 1.275 39.834 38.460 0.166 0.000 1.168 94 Y HN 0.640 nan 8.280 nan 0.000 0.502 95 S N 1.823 117.712 115.700 0.315 0.000 2.759 95 S HA 0.762 5.232 4.470 0.001 0.000 0.310 95 S C -0.796 173.791 174.600 -0.023 0.000 1.123 95 S CA -0.861 57.472 58.200 0.222 0.000 0.959 95 S CB 1.762 65.146 63.200 0.307 0.000 1.172 95 S HN 0.815 nan 8.310 nan 0.000 0.539 96 c N 1.006 119.462 118.600 -0.240 0.000 2.880 96 c HA 0.900 5.471 4.570 0.001 0.000 0.320 96 c C -0.399 173.349 174.090 -0.569 0.000 1.176 96 c CA -0.374 55.505 56.329 -0.751 0.000 1.390 96 c CB 0.599 42.273 42.510 -1.394 0.000 1.846 96 c HN 1.066 nan 8.230 nan 0.000 0.478 97 S N 3.286 118.493 115.700 -0.823 0.000 2.697 97 S HA 0.916 5.387 4.470 0.001 0.000 0.289 97 S C -0.808 173.464 174.600 -0.547 0.000 1.149 97 S CA -0.923 56.740 58.200 -0.895 0.000 0.850 97 S CB 1.511 63.554 63.200 -1.927 0.000 1.151 97 S HN 1.311 nan 8.310 nan 0.000 0.491 98 R N -0.559 119.708 120.500 -0.388 0.000 2.902 98 R HA 0.917 5.257 4.340 0.001 0.000 0.258 98 R C -0.194 176.069 176.300 -0.061 0.000 1.071 98 R CA -1.001 54.986 56.100 -0.188 0.000 1.024 98 R CB 1.260 31.369 30.300 -0.318 0.000 1.184 98 R HN 1.048 nan 8.270 nan 0.000 0.492 99 G N -1.636 107.282 108.800 0.196 0.000 2.755 99 G HA2 0.458 4.418 3.960 0.001 0.000 0.297 99 G HA3 0.458 4.418 3.960 0.001 0.000 0.297 99 G C -0.369 174.769 174.900 0.396 0.000 1.441 99 G CA -0.247 45.011 45.100 0.264 0.000 0.964 99 G HN 0.683 nan 8.290 nan 0.000 0.540 100 R N -0.390 120.260 120.500 0.250 0.000 2.175 100 R HA 0.733 5.073 4.340 0.001 0.000 0.202 100 R C 1.349 177.779 176.300 0.217 0.000 1.018 100 R CA 2.020 58.157 56.100 0.061 0.000 1.029 100 R CB -0.347 29.863 30.300 -0.151 0.000 0.959 100 R HN 2.166 nan 8.270 nan 0.000 0.480 101 S N -2.880 112.962 115.700 0.238 0.000 2.636 101 S HA 0.328 4.799 4.470 0.001 0.000 0.266 101 S C 0.421 175.129 174.600 0.180 0.000 1.147 101 S CA -0.336 58.002 58.200 0.230 0.000 0.815 101 S CB 0.400 63.750 63.200 0.250 0.000 1.119 101 S HN 0.088 nan 8.310 nan 0.000 0.470 102 L N 0.069 121.366 121.223 0.123 0.000 2.349 102 L HA -0.089 4.251 4.340 0.001 0.000 0.220 102 L C 1.449 178.268 176.870 -0.084 0.000 1.130 102 L CA 1.448 56.267 54.840 -0.035 0.000 0.791 102 L CB -0.660 41.318 42.059 -0.135 0.000 0.918 102 L HN 0.708 nan 8.230 nan 0.000 0.444 103 Y N -2.222 118.094 120.300 0.026 0.000 2.436 103 Y HA 0.014 4.565 4.550 0.001 0.000 0.288 103 Y C 0.196 175.960 175.900 -0.227 0.000 1.112 103 Y CA 0.110 58.183 58.100 -0.045 0.000 1.220 103 Y CB 0.209 38.733 38.460 0.106 0.000 1.073 103 Y HN -0.040 nan 8.280 nan 0.000 0.552 104 Y N -0.201 120.193 120.300 0.157 0.000 2.426 104 Y HA 0.529 5.080 4.550 0.001 0.000 0.325 104 Y C -0.008 175.936 175.900 0.073 0.000 0.989 104 Y CA -0.975 57.180 58.100 0.091 0.000 1.284 104 Y CB 1.870 40.378 38.460 0.079 0.000 1.104 104 Y HN -0.292 nan 8.280 nan 0.000 0.481 105 T N 3.136 117.756 114.554 0.111 0.000 2.893 105 T HA 0.423 4.773 4.350 0.001 0.000 0.337 105 T C -0.495 174.214 174.700 0.016 0.000 1.587 105 T CA -0.565 61.581 62.100 0.077 0.000 1.066 105 T CB 0.597 69.505 68.868 0.067 0.000 1.414 105 T HN 0.651 nan 8.240 nan 0.000 0.488 106 M N 2.713 122.274 119.600 -0.065 0.000 2.503 106 M HA -0.168 4.313 4.480 0.001 0.000 0.208 106 M C 0.179 176.538 176.300 0.100 0.000 0.434 106 M CA 1.049 56.271 55.300 -0.130 0.000 0.551 106 M CB -1.274 31.354 32.600 0.045 0.000 2.025 106 M HN 0.841 nan 8.290 nan 0.000 0.827 107 D N -0.206 120.161 120.400 -0.055 0.000 2.202 107 D HA 0.005 4.645 4.640 0.001 0.000 0.214 107 D C 0.332 176.534 176.300 -0.164 0.000 0.967 107 D CA 1.431 55.332 54.000 -0.164 0.000 0.871 107 D CB -0.039 40.524 40.800 -0.396 0.000 1.020 107 D HN 0.489 nan 8.370 nan 0.000 0.474 108 Y N -0.802 119.566 120.300 0.112 0.000 2.387 108 Y HA 0.451 5.002 4.550 0.001 0.000 0.330 108 Y C -0.145 175.841 175.900 0.142 0.000 1.133 108 Y CA -1.073 57.124 58.100 0.162 0.000 1.152 108 Y CB 1.107 39.568 38.460 0.001 0.000 1.215 108 Y HN -0.056 nan 8.280 nan 0.000 0.466 109 W N -0.474 120.887 121.300 0.102 0.000 3.274 109 W HA 0.743 5.404 4.660 0.001 0.000 0.353 109 W C 0.027 176.535 176.519 -0.017 0.000 1.147 109 W CA -1.470 55.872 57.345 -0.005 0.000 1.054 109 W CB 0.396 29.838 29.460 -0.031 0.000 1.510 109 W HN 0.640 nan 8.180 nan 0.000 0.602 110 G N 0.066 109.010 108.800 0.240 0.000 2.597 110 G HA2 0.417 4.378 3.960 0.001 0.000 0.317 110 G HA3 0.417 4.378 3.960 0.001 0.000 0.317 110 G C 0.172 175.143 174.900 0.119 0.000 1.230 110 G CA -0.468 44.697 45.100 0.108 0.000 0.996 110 G HN 0.360 nan 8.290 nan 0.000 0.490 111 Q N -0.205 119.638 119.800 0.072 0.000 2.436 111 Q HA 0.212 4.553 4.340 0.001 0.000 0.209 111 Q C 0.929 176.967 176.000 0.062 0.000 0.965 111 Q CA 0.882 56.716 55.803 0.051 0.000 0.910 111 Q CB -0.397 28.360 28.738 0.031 0.000 0.980 111 Q HN 1.881 nan 8.270 nan 0.000 0.491 112 G N 0.919 109.776 108.800 0.095 0.000 2.767 112 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 112 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 112 G C -0.732 174.249 174.900 0.134 0.000 1.213 112 G CA -0.076 45.104 45.100 0.134 0.000 0.803 112 G HN 0.498 nan 8.290 nan 0.000 0.603 113 T N -0.455 114.217 114.554 0.197 0.000 2.797 113 T HA 0.694 5.044 4.350 0.001 0.000 0.279 113 T C 0.546 175.359 174.700 0.188 0.000 0.991 113 T CA 0.639 62.835 62.100 0.159 0.000 0.979 113 T CB 1.482 70.436 68.868 0.144 0.000 0.943 113 T HN 1.928 nan 8.240 nan 0.000 0.444 114 S N 3.713 119.484 115.700 0.118 0.000 2.513 114 S HA 0.576 5.047 4.470 0.001 0.000 0.276 114 S C -0.463 174.199 174.600 0.104 0.000 1.254 114 S CA -0.580 57.692 58.200 0.119 0.000 1.053 114 S CB 0.081 63.315 63.200 0.056 0.000 0.958 114 S HN 0.675 nan 8.310 nan 0.000 0.491 115 V N 5.041 125.051 119.914 0.160 0.000 2.495 115 V HA 0.533 4.654 4.120 0.001 0.000 0.298 115 V C 0.039 176.187 176.094 0.090 0.000 1.031 115 V CA -0.701 61.657 62.300 0.097 0.000 0.871 115 V CB 1.792 33.667 31.823 0.088 0.000 0.988 115 V HN 0.946 nan 8.190 nan 0.000 0.432 116 T N 3.934 118.511 114.554 0.038 0.000 2.841 116 T HA 0.733 5.083 4.350 0.001 0.000 0.283 116 T C -0.288 174.431 174.700 0.031 0.000 1.000 116 T CA -0.360 61.761 62.100 0.034 0.000 0.977 116 T CB 1.950 70.818 68.868 0.000 0.000 0.979 116 T HN 0.385 nan 8.240 nan 0.000 0.446 122 T N 4.044 118.817 114.554 0.364 0.000 2.881 122 T HA 0.709 5.060 4.350 0.001 0.000 0.291 122 T C -2.902 171.938 174.700 0.233 0.000 0.990 122 T CA -1.978 60.264 62.100 0.238 0.000 0.976 122 T CB 1.581 70.546 68.868 0.161 0.000 0.970 122 T HN 0.301 nan 8.240 nan 0.000 0.438 123 P HA 0.355 nan 4.420 nan 0.000 0.272 123 P C -2.699 174.608 177.300 0.012 0.000 1.240 123 P CA -1.391 61.774 63.100 0.108 0.000 0.791 123 P CB 0.028 31.803 31.700 0.125 0.000 0.978 124 P HA 0.176 nan 4.420 nan 0.000 0.278 124 P C -0.701 176.553 177.300 -0.076 0.000 1.258 124 P CA -0.370 62.716 63.100 -0.024 0.000 0.811 124 P CB 0.714 32.356 31.700 -0.098 0.000 1.063 125 S N 0.206 115.842 115.700 -0.107 0.000 2.474 125 S HA 0.368 4.838 4.470 0.001 0.000 0.321 125 S C -0.086 174.227 174.600 -0.479 0.000 1.080 125 S CA -0.596 57.419 58.200 -0.307 0.000 1.106 125 S CB 0.637 63.655 63.200 -0.303 0.000 0.984 125 S HN 0.179 nan 8.310 nan 0.000 0.464 126 V N 4.556 124.179 119.914 -0.484 0.000 2.394 126 V HA 0.439 4.559 4.120 0.001 0.000 0.282 126 V C -1.225 174.594 176.094 -0.459 0.000 1.031 126 V CA -0.596 61.482 62.300 -0.369 0.000 0.881 126 V CB 0.421 32.117 31.823 -0.212 0.000 0.982 126 V HN 0.771 nan 8.190 nan 0.000 0.451 127 Y N 5.884 126.190 120.300 0.009 0.000 2.350 127 Y HA 0.518 5.068 4.550 0.001 0.000 0.338 127 Y C -2.185 173.731 175.900 0.028 0.000 0.961 127 Y CA -3.040 55.072 58.100 0.020 0.000 1.100 127 Y CB 2.063 40.538 38.460 0.026 0.000 1.179 127 Y HN 0.437 nan 8.280 nan 0.000 0.454 128 P HA 0.240 nan 4.420 nan 0.000 0.279 128 P C -0.922 176.464 177.300 0.144 0.000 1.239 128 P CA -0.145 63.044 63.100 0.148 0.000 0.789 128 P CB 1.567 33.350 31.700 0.138 0.000 0.933 129 L N 2.212 123.510 121.223 0.125 0.000 2.324 129 L HA 0.495 4.836 4.340 0.001 0.000 0.274 129 L C 0.666 177.553 176.870 0.028 0.000 1.012 129 L CA -0.899 53.987 54.840 0.077 0.000 0.859 129 L CB 1.331 43.429 42.059 0.066 0.000 1.224 129 L HN 0.369 nan 8.230 nan 0.000 0.429 130 A N 5.507 128.356 122.820 0.049 0.000 2.371 130 A HA 0.667 4.988 4.320 0.001 0.000 0.257 130 A C -2.088 175.495 177.584 -0.001 0.000 1.089 130 A CA -0.981 51.080 52.037 0.039 0.000 0.794 130 A CB -0.110 19.001 19.000 0.185 0.000 1.029 130 A HN 0.473 nan 8.150 nan 0.000 0.488 131 P HA 0.359 nan 4.420 nan 0.000 0.275 131 P C 0.260 177.586 177.300 0.044 0.000 1.227 131 P CA 0.191 63.270 63.100 -0.034 0.000 0.781 131 P CB 1.404 33.046 31.700 -0.096 0.000 0.906 132 G N 0.205 109.019 108.800 0.022 0.000 3.039 132 G HA2 0.454 4.415 3.960 0.001 0.000 0.159 132 G HA3 0.454 4.415 3.960 0.001 0.000 0.159 132 G C 1.226 176.143 174.900 0.028 0.000 1.284 132 G CA 0.271 45.390 45.100 0.033 0.000 0.996 132 G HN 0.461 nan 8.290 nan 0.000 0.592 133 S N -1.117 114.595 115.700 0.020 0.000 2.489 133 S HA 0.407 4.878 4.470 0.001 0.000 0.228 133 S C 1.738 176.342 174.600 0.007 0.000 0.995 133 S CA 1.552 59.762 58.200 0.017 0.000 0.934 133 S CB -0.083 63.125 63.200 0.013 0.000 0.771 133 S HN 1.164 nan 8.310 nan 0.000 0.522 134 A N -0.393 122.427 122.820 -0.000 0.000 2.507 134 A HA 0.801 5.121 4.320 0.001 0.000 0.270 134 A C 1.361 178.934 177.584 -0.018 0.000 1.318 134 A CA 0.761 52.793 52.037 -0.009 0.000 0.924 134 A CB -0.231 18.761 19.000 -0.013 0.000 1.061 134 A HN 0.840 nan 8.150 nan 0.000 0.516 135 A N -2.131 120.679 122.820 -0.017 0.000 1.757 135 A HA 0.538 4.858 4.320 0.001 0.000 0.205 135 A C 1.187 178.755 177.584 -0.027 0.000 1.791 135 A CA 0.989 53.006 52.037 -0.034 0.000 1.282 135 A CB -0.199 18.770 19.000 -0.052 0.000 1.297 135 A HN 0.895 nan 8.150 nan 0.000 0.422 136 Q N 0.509 120.308 119.800 -0.001 0.000 2.307 136 Q HA 0.542 4.882 4.340 0.001 0.000 0.259 136 Q C -0.025 175.986 176.000 0.019 0.000 0.998 136 Q CA 0.360 56.178 55.803 0.024 0.000 0.923 136 Q CB -0.607 28.174 28.738 0.070 0.000 1.196 136 Q HN 1.315 nan 8.270 nan 0.000 0.416 137 T N 1.391 115.953 114.554 0.013 0.000 3.504 137 T HA 0.515 4.865 4.350 0.001 0.000 0.286 137 T C 0.642 175.350 174.700 0.014 0.000 1.530 137 T CA 0.038 62.145 62.100 0.010 0.000 1.652 137 T CB -0.241 68.628 68.868 0.001 0.000 0.895 137 T HN 0.976 nan 8.240 nan 0.000 0.674 138 N N 0.571 119.283 118.700 0.021 0.000 3.634 138 N HA -0.332 4.408 4.740 0.001 0.000 0.229 138 N C 1.647 177.171 175.510 0.023 0.000 0.175 138 N CA 3.701 56.764 53.050 0.020 0.000 3.570 138 N CB -1.341 37.155 38.487 0.014 0.000 1.183 138 N HN 0.742 nan 8.380 nan 0.000 0.257 139 S N -1.650 114.061 115.700 0.018 0.000 2.527 139 S HA 0.409 4.879 4.470 0.001 0.000 0.227 139 S C 0.514 175.126 174.600 0.019 0.000 1.059 139 S CA 0.094 58.306 58.200 0.019 0.000 0.919 139 S CB 0.467 63.675 63.200 0.013 0.000 0.805 139 S HN 0.327 nan 8.310 nan 0.000 0.500 140 M N 2.625 122.232 119.600 0.012 0.000 2.227 140 M HA 0.583 5.064 4.480 0.001 0.000 0.335 140 M C -0.957 175.342 176.300 -0.002 0.000 1.053 140 M CA -0.725 54.576 55.300 0.002 0.000 0.973 140 M CB 1.522 34.117 32.600 -0.007 0.000 1.623 140 M HN 0.111 nan 8.290 nan 0.000 0.434 141 V N 3.360 123.267 119.914 -0.011 0.000 2.628 141 V HA 0.802 4.923 4.120 0.001 0.000 0.306 141 V C -0.534 175.487 176.094 -0.122 0.000 1.045 141 V CA -0.196 62.085 62.300 -0.032 0.000 0.905 141 V CB 2.140 33.986 31.823 0.038 0.000 0.997 141 V HN 0.988 nan 8.190 nan 0.000 0.436 142 T N 6.937 121.396 114.554 -0.159 0.000 2.809 142 T HA 0.607 4.957 4.350 0.001 0.000 0.284 142 T C -0.857 173.663 174.700 -0.301 0.000 0.992 142 T CA -0.750 61.218 62.100 -0.220 0.000 0.957 142 T CB 0.897 69.685 68.868 -0.134 0.000 0.942 142 T HN 0.496 nan 8.240 nan 0.000 0.439 143 L N 3.282 124.243 121.223 -0.436 0.000 2.431 143 L HA 0.918 5.258 4.340 0.001 0.000 0.260 143 L C 1.072 177.801 176.870 -0.235 0.000 1.098 143 L CA -0.372 54.216 54.840 -0.419 0.000 0.800 143 L CB 0.628 42.362 42.059 -0.542 0.000 1.210 143 L HN 1.026 nan 8.230 nan 0.000 0.465 144 G N -0.891 107.922 108.800 0.021 0.000 2.695 144 G HA2 0.556 4.516 3.960 0.001 0.000 0.290 144 G HA3 0.556 4.516 3.960 0.001 0.000 0.290 144 G C -2.033 173.102 174.900 0.392 0.000 1.410 144 G CA -0.270 44.971 45.100 0.235 0.000 0.844 144 G HN 0.604 nan 8.290 nan 0.000 0.478 145 c N 0.183 118.998 118.600 0.359 0.000 2.446 145 c HA 0.570 5.141 4.570 0.001 0.000 0.329 145 c C -0.563 173.607 174.090 0.133 0.000 1.166 145 c CA -0.611 55.820 56.329 0.170 0.000 1.341 145 c CB 0.586 43.069 42.510 -0.046 0.000 1.970 145 c HN 0.746 nan 8.230 nan 0.000 0.452 146 L N 5.613 126.919 121.223 0.139 0.000 2.255 146 L HA 0.591 4.932 4.340 0.001 0.000 0.289 146 L C -0.397 176.554 176.870 0.134 0.000 1.046 146 L CA 0.323 55.260 54.840 0.162 0.000 0.816 146 L CB 1.005 43.199 42.059 0.226 0.000 1.197 146 L HN 0.506 nan 8.230 nan 0.000 0.427 147 V N 5.995 125.980 119.914 0.118 0.000 2.259 147 V HA 0.335 4.456 4.120 0.001 0.000 0.267 147 V C 0.279 176.506 176.094 0.221 0.000 1.051 147 V CA -0.634 61.719 62.300 0.088 0.000 0.830 147 V CB 0.438 32.276 31.823 0.024 0.000 1.080 147 V HN 0.678 nan 8.190 nan 0.000 0.467 148 K N 2.865 123.372 120.400 0.179 0.000 2.130 148 K HA 0.580 4.901 4.320 0.001 0.000 0.268 148 K C 0.959 177.657 176.600 0.164 0.000 0.983 148 K CA 0.203 56.608 56.287 0.197 0.000 0.893 148 K CB 1.297 33.947 32.500 0.250 0.000 1.066 148 K HN 0.833 nan 8.250 nan 0.000 0.450 149 G N 3.612 112.471 108.800 0.098 0.000 2.386 149 G HA2 -0.275 3.685 3.960 0.001 0.000 0.295 149 G HA3 -0.275 3.685 3.960 0.001 0.000 0.295 149 G C -0.623 174.322 174.900 0.075 0.000 0.979 149 G CA 1.146 46.271 45.100 0.041 0.000 1.193 149 G HN 0.637 nan 8.290 nan 0.000 0.508 150 Y N -1.743 118.585 120.300 0.048 0.000 2.602 150 Y HA 0.891 5.441 4.550 0.001 0.000 0.330 150 Y C -0.396 175.622 175.900 0.197 0.000 1.114 150 Y CA -3.123 54.950 58.100 -0.045 0.000 1.182 150 Y CB 1.516 39.776 38.460 -0.333 0.000 1.305 150 Y HN 0.521 nan 8.280 nan 0.000 0.502 151 F N 2.700 122.779 119.950 0.215 0.000 2.669 151 F HA 0.585 5.113 4.527 0.001 0.000 0.315 151 F C -3.134 172.965 175.800 0.498 0.000 1.109 151 F CA -1.812 56.391 58.000 0.338 0.000 1.028 151 F CB 2.151 41.253 39.000 0.171 0.000 1.287 151 F HN 0.486 nan 8.300 nan 0.000 0.452 152 P HA 0.266 nan 4.420 nan 0.000 0.325 152 P C -1.061 176.205 177.300 -0.057 0.000 1.298 152 P CA -0.265 62.282 63.100 -0.921 0.000 0.771 152 P CB 1.302 32.314 31.700 -1.146 0.000 1.389 153 E N 0.268 120.336 120.200 -0.220 0.000 2.390 153 E HA 0.245 4.596 4.350 0.001 0.000 0.261 153 E C -1.725 174.833 176.600 -0.070 0.000 1.076 153 E CA -0.875 55.440 56.400 -0.142 0.000 0.905 153 E CB 0.023 29.504 29.700 -0.365 0.000 0.984 153 E HN 0.438 nan 8.360 nan 0.000 0.427 154 P HA 0.356 nan 4.420 nan 0.000 0.295 154 P C -1.008 176.264 177.300 -0.046 0.000 1.303 154 P CA -0.613 62.469 63.100 -0.030 0.000 0.907 154 P CB 1.437 33.106 31.700 -0.051 0.000 1.322 155 V N -3.851 115.959 119.914 -0.172 0.000 2.715 155 V HA 0.740 4.861 4.120 0.001 0.000 0.310 155 V C -0.445 175.556 176.094 -0.155 0.000 1.054 155 V CA -0.509 61.630 62.300 -0.269 0.000 0.928 155 V CB 1.359 32.806 31.823 -0.627 0.000 1.007 155 V HN 0.491 nan 8.190 nan 0.000 0.437 156 T N 3.145 117.620 114.554 -0.132 0.000 2.842 156 T HA 0.586 4.937 4.350 0.001 0.000 0.308 156 T C -0.332 174.296 174.700 -0.121 0.000 1.041 156 T CA -0.299 61.743 62.100 -0.096 0.000 0.964 156 T CB 1.075 69.899 68.868 -0.074 0.000 0.972 156 T HN 0.684 nan 8.240 nan 0.000 0.460 157 V N 2.775 122.622 119.914 -0.111 0.000 2.427 157 V HA 0.848 4.968 4.120 0.001 0.000 0.286 157 V C 0.514 176.509 176.094 -0.165 0.000 1.034 157 V CA -0.477 61.719 62.300 -0.173 0.000 0.893 157 V CB 0.968 32.703 31.823 -0.146 0.000 0.982 157 V HN 1.123 nan 8.190 nan 0.000 0.452 158 S N 2.986 118.518 115.700 -0.280 0.000 2.599 158 S HA 0.842 5.312 4.470 0.001 0.000 0.287 158 S C -1.376 173.002 174.600 -0.371 0.000 1.105 158 S CA -0.721 57.370 58.200 -0.181 0.000 0.899 158 S CB 1.249 64.394 63.200 -0.093 0.000 1.100 158 S HN 0.582 nan 8.310 nan 0.000 0.482 159 W N 1.399 122.689 121.300 -0.016 0.000 2.656 159 W HA 0.523 5.185 4.660 0.003 0.000 0.327 159 W C 0.059 176.574 176.519 -0.006 0.000 1.041 159 W CA -0.234 57.104 57.345 -0.012 0.000 1.229 159 W CB 1.058 30.507 29.460 -0.017 0.000 1.397 159 W HN 0.738 nan 8.180 nan 0.000 0.479 160 N N 2.408 121.223 118.700 0.192 0.000 2.714 160 N HA -0.248 4.492 4.740 0.001 0.000 0.252 160 N C 0.696 176.249 175.510 0.071 0.000 1.014 160 N CA 2.315 55.439 53.050 0.123 0.000 0.735 160 N CB -1.624 36.947 38.487 0.140 0.000 0.924 160 N HN 0.951 nan 8.380 nan 0.000 0.540 161 T N -2.773 111.800 114.554 0.032 0.000 4.040 161 T HA 0.037 4.387 4.350 0.001 0.000 0.341 161 T C 1.879 176.591 174.700 0.021 0.000 0.758 161 T CA 2.324 64.430 62.100 0.009 0.000 1.893 161 T CB -1.775 67.097 68.868 0.007 0.000 1.886 161 T HN 1.948 nan 8.240 nan 0.000 0.833 162 G N -1.558 107.269 108.800 0.045 0.000 2.195 162 G HA2 -0.091 3.869 3.960 0.001 0.000 0.246 162 G HA3 -0.091 3.869 3.960 0.001 0.000 0.246 162 G C 1.419 176.349 174.900 0.050 0.000 0.984 162 G CA 1.092 46.220 45.100 0.047 0.000 0.633 162 G HN 1.539 nan 8.290 nan 0.000 0.525 163 S N -0.526 115.207 115.700 0.055 0.000 2.382 163 S HA 0.080 4.550 4.470 0.001 0.000 0.228 163 S C 0.972 175.602 174.600 0.050 0.000 1.027 163 S CA 0.895 59.123 58.200 0.046 0.000 0.991 163 S CB -0.013 63.216 63.200 0.048 0.000 0.823 163 S HN 0.339 nan 8.310 nan 0.000 0.469 164 L N 2.709 123.982 121.223 0.082 0.000 2.356 164 L HA 0.243 4.583 4.340 0.001 0.000 0.282 164 L C 1.123 178.027 176.870 0.056 0.000 1.132 164 L CA -0.047 54.831 54.840 0.064 0.000 0.923 164 L CB 0.386 42.505 42.059 0.101 0.000 1.278 164 L HN 0.167 nan 8.230 nan 0.000 0.436 165 S N -0.961 114.747 115.700 0.014 0.000 2.497 165 S HA 0.139 4.610 4.470 0.001 0.000 0.221 165 S C 0.783 175.355 174.600 -0.047 0.000 1.037 165 S CA 0.088 58.288 58.200 -0.001 0.000 0.920 165 S CB 0.071 63.269 63.200 -0.003 0.000 0.800 165 S HN 0.527 nan 8.310 nan 0.000 0.505 166 S N 0.325 115.987 115.700 -0.062 0.000 2.617 166 S HA 0.669 5.140 4.470 0.001 0.000 0.283 166 S C 1.143 175.658 174.600 -0.142 0.000 1.189 166 S CA -0.021 58.123 58.200 -0.094 0.000 1.036 166 S CB 0.850 64.012 63.200 -0.063 0.000 1.014 166 S HN 1.368 nan 8.310 nan 0.000 0.522 167 G N 0.131 108.816 108.800 -0.192 0.000 2.184 167 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 167 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 167 G C 0.034 174.730 174.900 -0.341 0.000 0.975 167 G CA 0.088 45.061 45.100 -0.211 0.000 0.642 167 G HN 1.129 nan 8.290 nan 0.000 0.536 168 V N 2.255 121.943 119.914 -0.376 0.000 2.583 168 V HA 0.512 4.633 4.120 0.001 0.000 0.287 168 V C 0.248 176.071 176.094 -0.452 0.000 1.051 168 V CA -0.306 61.807 62.300 -0.311 0.000 1.010 168 V CB 1.319 33.085 31.823 -0.095 0.000 0.988 168 V HN 0.366 nan 8.190 nan 0.000 0.478 169 H N 2.150 121.230 119.070 0.017 0.000 3.013 169 H HA 0.327 4.884 4.556 0.001 0.000 0.326 169 H C -0.588 174.800 175.328 0.099 0.000 0.973 169 H CA -0.425 55.602 56.048 -0.034 0.000 1.369 169 H CB 1.949 31.662 29.762 -0.081 0.000 1.598 169 H HN 0.556 nan 8.280 nan 0.000 0.518 170 T N 4.955 119.585 114.554 0.126 0.000 2.743 170 T HA 0.297 4.647 4.350 0.001 0.000 0.292 170 T C 0.314 175.080 174.700 0.109 0.000 0.972 170 T CA -0.458 61.771 62.100 0.216 0.000 0.967 170 T CB 0.090 69.045 68.868 0.145 0.000 0.926 170 T HN 0.139 nan 8.240 nan 0.000 0.459 171 F N 4.391 124.413 119.950 0.121 0.000 2.380 171 F HA 0.396 4.923 4.527 -0.000 0.000 0.325 171 F C -1.400 174.451 175.800 0.086 0.000 1.136 171 F CA -2.406 55.650 58.000 0.093 0.000 1.171 171 F CB 0.002 39.050 39.000 0.080 0.000 1.230 171 F HN 0.332 nan 8.300 nan 0.000 0.554 172 P HA 0.161 nan 4.420 nan 0.000 0.268 172 P C -0.863 176.552 177.300 0.192 0.000 1.204 172 P CA -0.218 62.980 63.100 0.163 0.000 0.768 172 P CB 0.620 32.396 31.700 0.127 0.000 0.842 173 A N 3.186 126.110 122.820 0.173 0.000 2.346 173 A HA 0.476 4.797 4.320 0.001 0.000 0.252 173 A C 0.302 178.014 177.584 0.215 0.000 1.089 173 A CA -0.245 51.918 52.037 0.210 0.000 0.797 173 A CB 0.161 19.285 19.000 0.206 0.000 1.047 173 A HN 0.526 nan 8.150 nan 0.000 0.494 174 V N -0.722 119.319 119.914 0.211 0.000 2.735 174 V HA 0.750 4.871 4.120 0.001 0.000 0.310 174 V C -0.831 175.322 176.094 0.099 0.000 1.061 174 V CA -0.963 61.425 62.300 0.147 0.000 0.913 174 V CB 1.388 33.263 31.823 0.085 0.000 1.005 174 V HN 0.855 nan 8.190 nan 0.000 0.428 175 L N 4.800 126.024 121.223 0.002 0.000 2.295 175 L HA 0.681 5.021 4.340 0.001 0.000 0.285 175 L C -0.043 176.743 176.870 -0.140 0.000 1.035 175 L CA 0.277 54.988 54.840 -0.215 0.000 0.806 175 L CB 1.446 43.328 42.059 -0.295 0.000 1.214 175 L HN 1.012 nan 8.230 nan 0.000 0.426 176 Q N 2.920 122.623 119.800 -0.162 0.000 2.650 176 Q HA 0.482 4.823 4.340 0.001 0.000 0.239 176 Q C -0.719 175.209 176.000 -0.119 0.000 0.893 176 Q CA -0.616 55.124 55.803 -0.104 0.000 0.755 176 Q CB 0.888 29.590 28.738 -0.061 0.000 1.349 176 Q HN 0.518 nan 8.270 nan 0.000 0.461 177 S N 2.484 118.111 115.700 -0.123 0.000 3.963 177 S HA -0.111 4.359 4.470 0.001 0.000 0.438 177 S C -0.035 174.461 174.600 -0.174 0.000 0.879 177 S CA 0.841 58.968 58.200 -0.123 0.000 1.262 177 S CB -1.194 61.951 63.200 -0.091 0.000 0.850 177 S HN 1.011 nan 8.310 nan 0.000 0.570 178 D N -0.688 119.582 120.400 -0.217 0.000 2.931 178 D HA -0.221 4.419 4.640 0.001 0.000 0.228 178 D C -0.109 176.005 176.300 -0.309 0.000 1.180 178 D CA 1.472 55.293 54.000 -0.299 0.000 0.784 178 D CB -0.693 39.901 40.800 -0.343 0.000 1.093 178 D HN 0.639 nan 8.370 nan 0.000 0.421 179 L N 0.442 121.501 121.223 -0.273 0.000 2.406 179 L HA 0.331 4.671 4.340 0.001 0.000 0.272 179 L C -0.131 176.558 176.870 -0.301 0.000 0.980 179 L CA -0.892 53.829 54.840 -0.198 0.000 0.831 179 L CB 1.395 43.387 42.059 -0.112 0.000 1.253 179 L HN -0.198 nan 8.230 nan 0.000 0.406 180 Y N 1.252 121.360 120.300 -0.320 0.000 2.301 180 Y HA 0.468 5.018 4.550 0.001 0.000 0.328 180 Y C 0.768 176.355 175.900 -0.523 0.000 1.242 180 Y CA -0.027 57.762 58.100 -0.519 0.000 1.323 180 Y CB 1.749 39.651 38.460 -0.930 0.000 1.266 180 Y HN 0.427 nan 8.280 nan 0.000 0.527 181 T N 4.559 119.104 114.554 -0.015 0.000 3.105 181 T HA 0.599 4.949 4.350 0.001 0.000 0.321 181 T C -1.671 173.155 174.700 0.210 0.000 1.135 181 T CA -0.748 61.427 62.100 0.124 0.000 1.053 181 T CB 0.431 69.352 68.868 0.088 0.000 1.133 181 T HN 0.760 nan 8.240 nan 0.000 0.463 182 L N 2.588 123.984 121.223 0.288 0.000 2.322 182 L HA 0.988 5.329 4.340 0.001 0.000 0.252 182 L C -1.346 175.641 176.870 0.194 0.000 1.055 182 L CA -0.689 54.299 54.840 0.247 0.000 0.849 182 L CB 2.023 44.256 42.059 0.291 0.000 1.446 182 L HN 0.701 nan 8.230 nan 0.000 0.416 183 S N 0.589 116.405 115.700 0.192 0.000 2.541 183 S HA 0.685 5.155 4.470 0.001 0.000 0.280 183 S C -1.378 173.395 174.600 0.287 0.000 1.112 183 S CA -0.353 57.947 58.200 0.166 0.000 0.925 183 S CB 1.880 65.103 63.200 0.038 0.000 1.067 183 S HN 0.837 nan 8.310 nan 0.000 0.479 184 S N 1.970 117.861 115.700 0.319 0.000 2.536 184 S HA 0.819 5.289 4.470 0.001 0.000 0.287 184 S C -0.918 174.027 174.600 0.575 0.000 1.101 184 S CA -0.401 58.089 58.200 0.482 0.000 0.950 184 S CB 1.278 64.734 63.200 0.427 0.000 1.056 184 S HN 1.055 nan 8.310 nan 0.000 0.481 185 S N 2.286 118.271 115.700 0.476 0.000 2.599 185 S HA 0.873 5.343 4.470 0.001 0.000 0.287 185 S C -1.089 173.351 174.600 -0.266 0.000 1.105 185 S CA -0.770 57.513 58.200 0.138 0.000 0.899 185 S CB 1.552 64.849 63.200 0.162 0.000 1.100 185 S HN 1.054 nan 8.310 nan 0.000 0.482 186 V N 1.132 120.622 119.914 -0.707 0.000 2.808 186 V HA 0.722 4.842 4.120 0.001 0.000 0.308 186 V C -1.152 174.659 176.094 -0.473 0.000 1.099 186 V CA -0.127 61.700 62.300 -0.787 0.000 0.920 186 V CB 2.257 33.195 31.823 -1.475 0.000 1.014 186 V HN 1.155 nan 8.190 nan 0.000 0.425 187 T N 5.937 120.324 114.554 -0.278 0.000 2.797 187 T HA 0.751 5.101 4.350 0.001 0.000 0.279 187 T C -0.480 174.130 174.700 -0.150 0.000 0.991 187 T CA -0.267 61.727 62.100 -0.176 0.000 0.979 187 T CB 1.402 70.227 68.868 -0.071 0.000 0.943 187 T HN 1.174 nan 8.240 nan 0.000 0.444 188 V N 0.937 120.779 119.914 -0.120 0.000 3.160 188 V HA 0.796 4.916 4.120 0.001 0.000 0.310 188 V C -3.203 172.882 176.094 -0.015 0.000 1.181 188 V CA -3.388 58.875 62.300 -0.062 0.000 1.047 188 V CB 1.721 33.514 31.823 -0.050 0.000 1.068 188 V HN 0.478 nan 8.190 nan 0.000 0.441 189 P HA 0.217 nan 4.420 nan 0.000 0.271 189 P C 0.983 178.319 177.300 0.060 0.000 1.216 189 P CA 0.413 63.530 63.100 0.028 0.000 0.771 189 P CB 0.987 32.703 31.700 0.027 0.000 0.864 190 S N 1.191 116.927 115.700 0.060 0.000 2.462 190 S HA -0.206 4.264 4.470 0.001 0.000 0.243 190 S C 1.647 176.306 174.600 0.098 0.000 1.003 190 S CA 1.654 59.909 58.200 0.093 0.000 0.970 190 S CB -1.180 62.062 63.200 0.070 0.000 0.762 190 S HN 0.554 nan 8.310 nan 0.000 0.510 191 S N 0.952 116.694 115.700 0.070 0.000 2.425 191 S HA -0.035 4.436 4.470 0.001 0.000 0.225 191 S C 1.809 176.451 174.600 0.070 0.000 1.024 191 S CA 0.863 59.096 58.200 0.054 0.000 0.951 191 S CB -1.241 61.980 63.200 0.035 0.000 0.796 191 S HN 0.468 nan 8.310 nan 0.000 0.498 192 T N 0.532 115.142 114.554 0.094 0.000 2.720 192 T HA -0.062 4.289 4.350 0.001 0.000 0.268 192 T C 0.073 174.889 174.700 0.192 0.000 1.037 192 T CA 1.411 63.581 62.100 0.117 0.000 1.144 192 T CB -0.233 68.700 68.868 0.109 0.000 0.864 192 T HN 0.717 nan 8.240 nan 0.000 0.444 193 W N 0.498 121.800 121.300 0.002 0.000 2.844 193 W HA 0.446 5.106 4.660 0.000 0.000 0.340 193 W C -2.578 173.947 176.519 0.009 0.000 1.093 193 W CA -2.251 55.099 57.345 0.009 0.000 1.212 193 W CB 1.468 30.933 29.460 0.008 0.000 1.422 193 W HN -0.176 nan 8.180 nan 0.000 0.515 194 P HA -0.116 nan 4.420 nan 0.000 0.230 194 P C 1.710 178.735 177.300 -0.459 0.000 1.158 194 P CA 1.313 63.668 63.100 -1.240 0.000 0.769 194 P CB 0.278 31.301 31.700 -1.128 0.000 0.807 195 S N -0.024 115.546 115.700 -0.217 0.000 2.434 195 S HA -0.239 4.231 4.470 0.001 0.000 0.240 195 S C 1.032 175.604 174.600 -0.047 0.000 1.052 195 S CA 1.468 59.612 58.200 -0.094 0.000 1.198 195 S CB -0.643 62.541 63.200 -0.028 0.000 1.124 195 S HN 0.175 nan 8.310 nan 0.000 0.426 196 E N 0.828 121.045 120.200 0.027 0.000 2.319 196 E HA 0.359 4.709 4.350 0.001 0.000 0.268 196 E C -0.614 176.067 176.600 0.135 0.000 1.050 196 E CA -0.018 56.425 56.400 0.072 0.000 0.878 196 E CB 1.188 30.944 29.700 0.093 0.000 1.066 196 E HN 0.304 nan 8.360 nan 0.000 0.406 197 T N 2.167 116.797 114.554 0.127 0.000 2.901 197 T HA 0.359 4.709 4.350 0.001 0.000 0.301 197 T C -0.641 174.205 174.700 0.244 0.000 1.012 197 T CA -0.405 61.802 62.100 0.178 0.000 1.135 197 T CB 0.531 69.470 68.868 0.118 0.000 0.936 197 T HN 0.230 nan 8.240 nan 0.000 0.539 198 V N 3.872 123.985 119.914 0.330 0.000 2.483 198 V HA 0.508 4.629 4.120 0.001 0.000 0.297 198 V C -0.052 176.211 176.094 0.282 0.000 1.027 198 V CA -0.730 61.749 62.300 0.298 0.000 0.855 198 V CB 2.044 34.008 31.823 0.236 0.000 0.995 198 V HN 1.019 nan 8.190 nan 0.000 0.424 199 T N 3.219 117.920 114.554 0.245 0.000 2.886 199 T HA 0.415 4.765 4.350 0.001 0.000 0.292 199 T C -0.370 174.337 174.700 0.013 0.000 1.012 199 T CA -0.480 61.697 62.100 0.130 0.000 0.982 199 T CB 1.460 70.367 68.868 0.065 0.000 1.018 199 T HN 0.941 nan 8.240 nan 0.000 0.451 200 c N 2.887 121.331 118.600 -0.260 0.000 2.319 200 c HA 0.747 5.318 4.570 0.001 0.000 0.335 200 c C -0.273 173.544 174.090 -0.455 0.000 1.274 200 c CA -1.137 54.720 56.329 -0.787 0.000 1.806 200 c CB -1.063 40.562 42.510 -1.474 0.000 2.329 200 c HN 0.877 nan 8.230 nan 0.000 0.524 201 N N 2.940 121.396 118.700 -0.406 0.000 2.457 201 N HA 0.535 5.275 4.740 0.001 0.000 0.250 201 N C -0.757 174.600 175.510 -0.255 0.000 0.982 201 N CA -0.457 52.445 53.050 -0.247 0.000 0.941 201 N CB 1.591 39.984 38.487 -0.157 0.000 1.120 201 N HN 0.635 nan 8.380 nan 0.000 0.505 202 V N 1.004 120.786 119.914 -0.220 0.000 2.472 202 V HA 0.831 4.951 4.120 0.001 0.000 0.290 202 V C 0.034 176.042 176.094 -0.143 0.000 1.037 202 V CA -0.717 61.463 62.300 -0.199 0.000 0.908 202 V CB 1.238 32.938 31.823 -0.205 0.000 0.985 202 V HN 0.800 nan 8.190 nan 0.000 0.454 203 A N 2.865 125.607 122.820 -0.129 0.000 2.393 203 A HA 0.716 5.036 4.320 0.001 0.000 0.306 203 A C -1.191 176.363 177.584 -0.050 0.000 1.050 203 A CA -0.494 51.495 52.037 -0.081 0.000 0.724 203 A CB 1.126 20.081 19.000 -0.075 0.000 1.248 203 A HN 0.963 nan 8.150 nan 0.000 0.424 204 H N 3.689 122.672 119.070 -0.144 0.000 2.645 204 H HA 0.451 5.008 4.556 0.001 0.000 0.257 204 H C -2.415 172.862 175.328 -0.085 0.000 1.269 204 H CA -2.116 53.843 56.048 -0.148 0.000 1.409 204 H CB 1.168 30.848 29.762 -0.137 0.000 1.434 204 H HN 0.327 nan 8.280 nan 0.000 0.505 205 P HA -0.264 nan 4.420 nan 0.000 0.217 205 P C 1.401 178.515 177.300 -0.309 0.000 1.162 205 P CA 2.474 65.446 63.100 -0.214 0.000 0.901 205 P CB 0.151 31.757 31.700 -0.156 0.000 0.793 206 A N -0.352 122.150 122.820 -0.529 0.000 1.997 206 A HA -0.222 4.098 4.320 0.001 0.000 0.221 206 A C 2.057 179.476 177.584 -0.275 0.000 1.172 206 A CA 2.494 54.274 52.037 -0.428 0.000 0.645 206 A CB -1.381 17.329 19.000 -0.484 0.000 0.813 206 A HN 0.398 nan 8.150 nan 0.000 0.454 207 S N -2.832 112.693 115.700 -0.292 0.000 2.650 207 S HA 0.350 4.821 4.470 0.001 0.000 0.240 207 S C 0.464 175.062 174.600 -0.004 0.000 1.007 207 S CA 0.740 58.933 58.200 -0.013 0.000 0.984 207 S CB -0.219 63.109 63.200 0.213 0.000 0.910 207 S HN 0.789 nan 8.310 nan 0.000 0.509 208 S N 0.910 116.577 115.700 -0.055 0.000 3.581 208 S HA -0.133 4.338 4.470 0.001 0.000 0.354 208 S C 0.096 174.691 174.600 -0.007 0.000 1.059 208 S CA 1.122 59.302 58.200 -0.032 0.000 1.060 208 S CB -2.246 60.941 63.200 -0.021 0.000 0.908 208 S HN 0.803 nan 8.310 nan 0.000 0.475 209 T N 1.631 116.192 114.554 0.012 0.000 2.823 209 T HA 0.619 4.969 4.350 0.001 0.000 0.279 209 T C -0.205 174.495 174.700 0.001 0.000 0.998 209 T CA -0.614 61.501 62.100 0.024 0.000 0.994 209 T CB 1.963 70.872 68.868 0.068 0.000 0.960 209 T HN 0.316 nan 8.240 nan 0.000 0.448 210 K N 2.320 122.708 120.400 -0.021 0.000 2.535 210 K HA 0.643 4.963 4.320 0.001 0.000 0.250 210 K C -1.898 174.671 176.600 -0.053 0.000 0.948 210 K CA -0.642 55.619 56.287 -0.042 0.000 0.796 210 K CB 1.481 33.956 32.500 -0.041 0.000 1.216 210 K HN 0.400 nan 8.250 nan 0.000 0.432 211 V N 3.235 123.103 119.914 -0.077 0.000 2.577 211 V HA 0.340 4.461 4.120 0.001 0.000 0.303 211 V C -1.135 174.897 176.094 -0.102 0.000 1.042 211 V CA -0.968 61.281 62.300 -0.084 0.000 0.872 211 V CB 1.872 33.635 31.823 -0.101 0.000 0.998 211 V HN 0.770 nan 8.190 nan 0.000 0.423 212 D N 3.615 123.967 120.400 -0.080 0.000 2.349 212 D HA 0.467 5.108 4.640 0.001 0.000 0.232 212 D C -0.422 175.840 176.300 -0.063 0.000 1.071 212 D CA -0.521 53.430 54.000 -0.082 0.000 0.832 212 D CB 2.393 43.162 40.800 -0.052 0.000 1.086 212 D HN 0.304 nan 8.370 nan 0.000 0.504 213 K N 1.770 122.124 120.400 -0.077 0.000 2.425 213 K HA 0.168 4.489 4.320 0.001 0.000 0.259 213 K C -0.359 176.246 176.600 0.009 0.000 0.978 213 K CA -0.704 55.562 56.287 -0.035 0.000 0.883 213 K CB 1.208 33.677 32.500 -0.052 0.000 1.110 213 K HN 0.102 nan 8.250 nan 0.000 0.436 214 K N 4.324 124.754 120.400 0.049 0.000 2.368 214 K HA 0.120 4.440 4.320 0.001 0.000 0.282 214 K C -0.313 176.376 176.600 0.148 0.000 1.035 214 K CA -0.452 55.897 56.287 0.103 0.000 0.973 214 K CB 0.396 32.957 32.500 0.101 0.000 0.957 214 K HN 0.640 nan 8.250 nan 0.000 0.474 215 I N 5.618 126.319 120.570 0.218 0.000 2.291 215 I HA 0.161 4.332 4.170 0.001 0.000 0.290 215 I C -0.797 175.572 176.117 0.421 0.000 1.050 215 I CA -0.406 61.049 61.300 0.258 0.000 1.245 215 I CB 0.855 38.985 38.000 0.216 0.000 1.405 215 I HN 0.304 nan 8.210 nan 0.000 0.478 216 V N 5.961 126.082 119.914 0.344 0.000 2.732 216 V HA 0.778 4.899 4.120 0.001 0.000 0.310 216 V C -2.014 174.311 176.094 0.384 0.000 1.053 216 V CA -1.458 61.043 62.300 0.336 0.000 0.957 216 V CB 0.770 32.690 31.823 0.162 0.000 1.018 216 V HN 0.755 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 63.235 63.100 0.224 0.000 0.800 217 P CB 0.000 31.641 31.700 -0.098 0.000 0.726