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 2vl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAD LVRPGVSVKL ScKASGYTFT SYWMNWVKQR PGQGLEWIGM DATA SEQUENCE IHPSDSETRL SQKFKDKATL TVDKSSSTAY MQLSSPTSED SAVYYcARLK DATA SEQUENCE PGGTWFAYWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 2 V N 2.175 122.040 119.914 -0.082 0.000 2.521 2 V HA 0.287 4.414 4.120 0.012 0.000 0.286 2 V C -0.299 175.766 176.094 -0.048 0.000 1.034 2 V CA 0.532 62.764 62.300 -0.113 0.000 1.045 2 V CB 1.074 32.587 31.823 -0.515 0.000 0.974 2 V HN 0.821 nan 8.190 nan 0.000 0.480 3 Q N 5.035 124.854 119.800 0.032 0.000 2.337 3 Q HA 0.536 4.883 4.340 0.012 0.000 0.266 3 Q C -1.890 174.143 176.000 0.056 0.000 1.023 3 Q CA -1.010 54.817 55.803 0.041 0.000 0.829 3 Q CB 1.911 30.665 28.738 0.026 0.000 1.306 3 Q HN 0.765 nan 8.270 nan 0.000 0.449 4 L N 3.676 124.932 121.223 0.055 0.000 2.353 4 L HA 0.352 4.699 4.340 0.012 0.000 0.270 4 L C -0.973 175.910 176.870 0.021 0.000 1.003 4 L CA -0.145 54.715 54.840 0.034 0.000 0.862 4 L CB 1.557 43.637 42.059 0.034 0.000 1.221 4 L HN 0.603 nan 8.230 nan 0.000 0.430 5 Q N 2.800 122.593 119.800 -0.011 0.000 2.347 5 Q HA 0.552 4.900 4.340 0.012 0.000 0.262 5 Q C -1.225 174.768 176.000 -0.012 0.000 0.980 5 Q CA -0.157 55.642 55.803 -0.006 0.000 0.867 5 Q CB 1.200 29.927 28.738 -0.018 0.000 1.242 5 Q HN 0.509 nan 8.270 nan 0.000 0.453 6 Q N 4.051 123.863 119.800 0.019 0.000 2.353 6 Q HA 0.535 4.882 4.340 0.012 0.000 0.268 6 Q C -2.195 173.828 176.000 0.039 0.000 1.045 6 Q CA -2.219 53.606 55.803 0.037 0.000 0.811 6 Q CB 1.382 30.161 28.738 0.069 0.000 1.305 6 Q HN 0.471 nan 8.270 nan 0.000 0.447 7 P HA -0.128 nan 4.420 nan 0.000 0.268 7 P C 0.569 177.886 177.300 0.029 0.000 1.189 7 P CA 0.418 63.536 63.100 0.029 0.000 0.771 7 P CB 0.544 32.264 31.700 0.034 0.000 0.822 8 G N 0.719 109.525 108.800 0.011 0.000 2.430 8 G HA2 0.288 4.255 3.960 0.012 0.000 0.216 8 G HA3 0.288 4.255 3.960 0.012 0.000 0.216 8 G C 0.263 175.162 174.900 -0.002 0.000 1.146 8 G CA 0.913 46.016 45.100 0.004 0.000 0.793 8 G HN 0.811 nan 8.290 nan 0.000 0.537 9 A N -0.901 121.918 122.820 -0.002 0.000 2.609 9 A HA 0.660 4.987 4.320 0.012 0.000 0.291 9 A C -2.268 175.319 177.584 0.005 0.000 1.096 9 A CA -0.576 51.459 52.037 -0.005 0.000 0.684 9 A CB 1.701 20.680 19.000 -0.035 0.000 1.282 9 A HN -0.003 nan 8.150 nan 0.000 0.412 10 D N -0.052 120.357 120.400 0.015 0.000 2.977 10 D HA 0.459 5.106 4.640 0.012 0.000 0.220 10 D C -1.672 174.643 176.300 0.025 0.000 1.267 10 D CA -0.128 53.884 54.000 0.020 0.000 0.884 10 D CB 2.014 42.836 40.800 0.036 0.000 1.667 10 D HN 0.449 nan 8.370 nan 0.000 0.536 11 L N 3.518 124.755 121.223 0.023 0.000 2.264 11 L HA 0.545 4.892 4.340 0.012 0.000 0.287 11 L C -0.947 175.962 176.870 0.065 0.000 1.039 11 L CA -0.740 54.129 54.840 0.048 0.000 0.829 11 L CB 0.950 43.041 42.059 0.053 0.000 1.211 11 L HN 0.251 nan 8.230 nan 0.000 0.427 12 V N 3.892 123.851 119.914 0.075 0.000 2.483 12 V HA 0.702 4.829 4.120 0.012 0.000 0.295 12 V C -0.042 176.097 176.094 0.075 0.000 1.035 12 V CA -0.782 61.556 62.300 0.062 0.000 0.896 12 V CB 1.493 33.343 31.823 0.045 0.000 0.986 12 V HN 0.675 nan 8.190 nan 0.000 0.447 13 R N 4.571 125.107 120.500 0.060 0.000 2.438 13 R HA 0.437 4.784 4.340 0.012 0.000 0.287 13 R C -2.595 173.733 176.300 0.046 0.000 1.077 13 R CA -2.717 53.417 56.100 0.057 0.000 1.034 13 R CB -0.180 30.147 30.300 0.044 0.000 0.993 13 R HN 0.580 nan 8.270 nan 0.000 0.459 14 P HA -0.021 nan 4.420 nan 0.000 0.260 14 P C 0.705 178.021 177.300 0.026 0.000 1.172 14 P CA 1.219 64.343 63.100 0.039 0.000 0.760 14 P CB 0.382 32.104 31.700 0.036 0.000 0.773 15 G N 1.668 110.481 108.800 0.022 0.000 2.217 15 G HA2 -0.221 3.746 3.960 0.012 0.000 0.246 15 G HA3 -0.221 3.746 3.960 0.012 0.000 0.246 15 G C 0.032 174.936 174.900 0.007 0.000 0.990 15 G CA -0.123 44.984 45.100 0.013 0.000 0.627 15 G HN 0.528 nan 8.290 nan 0.000 0.522 16 V N 2.072 121.992 119.914 0.010 0.000 2.348 16 V HA 0.631 4.758 4.120 0.012 0.000 0.270 16 V C 1.146 177.237 176.094 -0.005 0.000 1.037 16 V CA 0.136 62.437 62.300 0.003 0.000 0.872 16 V CB 1.245 33.073 31.823 0.008 0.000 1.002 16 V HN 0.544 nan 8.190 nan 0.000 0.464 17 S N 3.971 119.661 115.700 -0.016 0.000 2.573 17 S HA 0.179 4.656 4.470 0.012 0.000 0.297 17 S C -0.335 174.243 174.600 -0.037 0.000 1.280 17 S CA 0.222 58.403 58.200 -0.032 0.000 1.061 17 S CB 0.635 63.813 63.200 -0.037 0.000 0.812 17 S HN 0.796 nan 8.310 nan 0.000 0.500 18 V N 5.580 125.461 119.914 -0.055 0.000 2.789 18 V HA 0.642 4.770 4.120 0.012 0.000 0.311 18 V C -0.785 175.259 176.094 -0.083 0.000 1.073 18 V CA -0.878 61.390 62.300 -0.055 0.000 0.921 18 V CB 1.975 33.771 31.823 -0.045 0.000 1.009 18 V HN 0.935 nan 8.190 nan 0.000 0.426 19 K N 6.607 126.974 120.400 -0.055 0.000 2.339 19 K HA 0.586 4.913 4.320 0.012 0.000 0.264 19 K C -0.988 175.618 176.600 0.009 0.000 0.986 19 K CA -0.629 55.630 56.287 -0.047 0.000 0.866 19 K CB 1.100 33.577 32.500 -0.038 0.000 1.103 19 K HN 0.757 nan 8.250 nan 0.000 0.441 20 L N 2.433 123.628 121.223 -0.046 0.000 2.421 20 L HA 0.368 4.715 4.340 0.012 0.000 0.263 20 L C 0.334 177.317 176.870 0.187 0.000 1.122 20 L CA -0.554 54.308 54.840 0.036 0.000 0.804 20 L CB 1.490 43.523 42.059 -0.043 0.000 1.150 20 L HN 0.744 nan 8.230 nan 0.000 0.457 21 S N 0.105 115.936 115.700 0.219 0.000 2.549 21 S HA 0.521 4.998 4.470 0.012 0.000 0.280 21 S C -1.010 173.645 174.600 0.092 0.000 1.109 21 S CA -0.816 57.434 58.200 0.084 0.000 0.905 21 S CB 1.896 65.070 63.200 -0.043 0.000 1.081 21 S HN 0.734 nan 8.310 nan 0.000 0.477 22 c N 3.496 122.065 118.600 -0.053 0.000 2.547 22 c HA 0.628 5.205 4.570 0.012 0.000 0.327 22 c C -0.518 173.458 174.090 -0.191 0.000 1.076 22 c CA -0.469 55.788 56.329 -0.119 0.000 1.390 22 c CB -0.454 41.894 42.510 -0.270 0.000 1.918 22 c HN 1.079 nan 8.230 nan 0.000 0.438 23 K N 4.067 124.363 120.400 -0.172 0.000 2.227 23 K HA 0.711 5.038 4.320 0.012 0.000 0.280 23 K C 0.041 176.538 176.600 -0.172 0.000 1.041 23 K CA 0.010 56.165 56.287 -0.221 0.000 0.905 23 K CB 1.131 33.526 32.500 -0.175 0.000 1.068 23 K HN 0.851 nan 8.250 nan 0.000 0.470 24 A N 2.605 125.278 122.820 -0.246 0.000 2.312 24 A HA 0.667 4.994 4.320 0.012 0.000 0.328 24 A C -0.833 176.642 177.584 -0.182 0.000 1.158 24 A CA -0.464 51.503 52.037 -0.115 0.000 0.821 24 A CB 1.062 20.082 19.000 0.033 0.000 1.170 24 A HN 0.815 nan 8.150 nan 0.000 0.490 25 S N -0.402 115.249 115.700 -0.082 0.000 2.615 25 S HA 0.692 5.169 4.470 0.012 0.000 0.269 25 S C 0.385 174.995 174.600 0.017 0.000 1.161 25 S CA 0.230 58.367 58.200 -0.105 0.000 0.817 25 S CB 0.876 64.031 63.200 -0.074 0.000 1.131 25 S HN 2.638 nan 8.310 nan 0.000 0.467 26 G N -0.022 108.779 108.800 0.001 0.000 2.159 26 G HA2 -0.109 3.858 3.960 0.012 0.000 0.256 26 G HA3 -0.109 3.858 3.960 0.012 0.000 0.256 26 G C -0.211 174.796 174.900 0.178 0.000 0.977 26 G CA 1.186 46.329 45.100 0.072 0.000 0.652 26 G HN 2.174 nan 8.290 nan 0.000 0.531 27 Y N -3.332 116.952 120.300 -0.028 0.000 2.871 27 Y HA 0.660 5.217 4.550 0.011 0.000 0.331 27 Y C -0.069 175.862 175.900 0.051 0.000 1.378 27 Y CA -0.730 57.377 58.100 0.013 0.000 1.079 27 Y CB 0.181 38.647 38.460 0.011 0.000 1.441 27 Y HN 0.137 nan 8.280 nan 0.000 0.446 28 T N 3.297 117.862 114.554 0.017 0.000 2.855 28 T HA 0.099 4.456 4.350 0.012 0.000 0.290 28 T C 0.487 175.090 174.700 -0.161 0.000 0.941 28 T CA -0.062 61.986 62.100 -0.086 0.000 1.030 28 T CB -0.451 68.409 68.868 -0.013 0.000 0.935 28 T HN 0.626 nan 8.240 nan 0.000 0.564 29 F N 3.575 123.231 119.950 -0.490 0.000 2.184 29 F HA -0.240 4.295 4.527 0.013 0.000 0.301 29 F C 2.359 178.048 175.800 -0.185 0.000 1.076 29 F CA 1.686 59.449 58.000 -0.396 0.000 1.295 29 F CB -0.100 38.697 39.000 -0.338 0.000 1.026 29 F HN 0.565 nan 8.300 nan 0.000 0.494 30 T N -3.622 110.748 114.554 -0.307 0.000 3.129 30 T HA 0.066 4.423 4.350 0.012 0.000 0.251 30 T C 1.657 176.129 174.700 -0.380 0.000 1.117 30 T CA 0.725 62.597 62.100 -0.381 0.000 1.034 30 T CB -0.016 68.748 68.868 -0.173 0.000 0.968 30 T HN 0.179 nan 8.240 nan 0.000 0.526 31 S N 0.138 115.562 115.700 -0.460 0.000 2.503 31 S HA 0.299 4.776 4.470 0.012 0.000 0.217 31 S C -0.566 173.414 174.600 -1.033 0.000 0.999 31 S CA -0.182 57.593 58.200 -0.708 0.000 0.914 31 S CB -0.048 62.616 63.200 -0.893 0.000 0.782 31 S HN 0.622 nan 8.310 nan 0.000 0.520 32 Y N -1.158 118.910 120.300 -0.387 0.000 2.512 32 Y HA 0.445 5.002 4.550 0.011 0.000 0.348 32 Y C -0.875 174.675 175.900 -0.584 0.000 0.990 32 Y CA -2.198 55.686 58.100 -0.361 0.000 1.033 32 Y CB 0.450 38.797 38.460 -0.189 0.000 1.259 32 Y HN 0.079 nan 8.280 nan 0.000 0.461 33 W N 3.332 124.498 121.300 -0.223 0.000 2.251 33 W HA 0.390 5.056 4.660 0.010 0.000 0.327 33 W C 0.027 176.404 176.519 -0.236 0.000 1.361 33 W CA -0.140 57.066 57.345 -0.231 0.000 1.234 33 W CB 0.463 29.878 29.460 -0.075 0.000 1.212 33 W HN 0.280 nan 8.180 nan 0.000 0.557 34 M N 4.417 124.025 119.600 0.014 0.000 2.180 34 M HA 0.280 4.767 4.480 0.012 0.000 0.350 34 M C -1.010 175.253 176.300 -0.062 0.000 1.125 34 M CA -0.214 55.032 55.300 -0.089 0.000 1.031 34 M CB 0.332 32.883 32.600 -0.082 0.000 1.623 34 M HN 0.356 nan 8.290 nan 0.000 0.451 35 N N 3.197 121.737 118.700 -0.267 0.000 2.417 35 N HA 0.634 5.381 4.740 0.012 0.000 0.300 35 N C -1.910 173.408 175.510 -0.319 0.000 1.102 35 N CA -0.321 52.605 53.050 -0.206 0.000 0.886 35 N CB 1.073 39.370 38.487 -0.316 0.000 1.203 35 N HN 0.546 nan 8.380 nan 0.000 0.496 36 W N 0.906 122.073 121.300 -0.221 0.000 2.666 36 W HA 0.629 5.295 4.660 0.011 0.000 0.334 36 W C -0.651 175.787 176.519 -0.135 0.000 1.051 36 W CA -0.824 56.432 57.345 -0.148 0.000 1.224 36 W CB 1.186 30.553 29.460 -0.155 0.000 1.405 36 W HN 0.197 nan 8.180 nan 0.000 0.513 37 V N 0.935 121.028 119.914 0.297 0.000 2.760 37 V HA 0.590 4.717 4.120 0.012 0.000 0.309 37 V C -0.835 175.465 176.094 0.344 0.000 1.077 37 V CA -1.538 60.940 62.300 0.297 0.000 0.910 37 V CB 1.689 33.759 31.823 0.410 0.000 1.008 37 V HN 0.557 nan 8.190 nan 0.000 0.424 38 K N 3.700 124.217 120.400 0.196 0.000 2.172 38 K HA 0.518 4.845 4.320 0.012 0.000 0.276 38 K C -0.594 176.055 176.600 0.081 0.000 1.013 38 K CA -0.449 55.859 56.287 0.035 0.000 0.913 38 K CB 1.246 33.810 32.500 0.107 0.000 1.055 38 K HN 0.945 nan 8.250 nan 0.000 0.461 39 Q N 4.604 124.379 119.800 -0.042 0.000 2.397 39 Q HA 0.202 4.549 4.340 0.012 0.000 0.260 39 Q C -1.122 174.853 176.000 -0.042 0.000 1.002 39 Q CA -0.675 55.154 55.803 0.043 0.000 0.716 39 Q CB 1.077 29.926 28.738 0.185 0.000 1.258 39 Q HN 0.544 nan 8.270 nan 0.000 0.477 40 R N 3.318 123.815 120.500 -0.004 0.000 2.594 40 R HA 0.240 4.587 4.340 0.012 0.000 0.272 40 R C -2.299 174.015 176.300 0.023 0.000 1.074 40 R CA -1.583 54.518 56.100 0.002 0.000 1.105 40 R CB 0.351 30.673 30.300 0.037 0.000 1.008 40 R HN 0.447 nan 8.270 nan 0.000 0.472 41 P HA -0.034 nan 4.420 nan 0.000 0.261 41 P C 0.403 177.731 177.300 0.046 0.000 1.203 41 P CA 0.851 63.974 63.100 0.038 0.000 0.767 41 P CB 0.408 32.140 31.700 0.053 0.000 0.785 42 G N 1.543 110.370 108.800 0.045 0.000 2.155 42 G HA2 -0.216 3.751 3.960 0.012 0.000 0.257 42 G HA3 -0.216 3.751 3.960 0.012 0.000 0.257 42 G C 0.178 175.102 174.900 0.041 0.000 0.983 42 G CA -0.134 44.992 45.100 0.043 0.000 0.676 42 G HN 0.507 nan 8.290 nan 0.000 0.528 43 Q N -0.290 119.538 119.800 0.045 0.000 2.385 43 Q HA 0.680 5.027 4.340 0.012 0.000 0.262 43 Q C 1.003 177.035 176.000 0.053 0.000 1.050 43 Q CA -0.064 55.768 55.803 0.048 0.000 0.903 43 Q CB 0.627 29.397 28.738 0.053 0.000 1.325 43 Q HN 0.451 nan 8.270 nan 0.000 0.485 44 G N -0.210 108.625 108.800 0.058 0.000 2.553 44 G HA2 0.509 4.476 3.960 0.012 0.000 0.278 44 G HA3 0.509 4.476 3.960 0.012 0.000 0.278 44 G C -0.727 174.232 174.900 0.098 0.000 1.349 44 G CA -0.498 44.642 45.100 0.066 0.000 1.037 44 G HN 0.293 nan 8.290 nan 0.000 0.508 45 L N -0.258 121.032 121.223 0.112 0.000 2.317 45 L HA 0.477 4.824 4.340 0.012 0.000 0.281 45 L C -0.247 176.741 176.870 0.196 0.000 1.024 45 L CA -0.372 54.567 54.840 0.165 0.000 0.810 45 L CB 1.975 44.130 42.059 0.159 0.000 1.240 45 L HN 0.517 nan 8.230 nan 0.000 0.427 46 E N 1.707 122.053 120.200 0.244 0.000 2.256 46 E HA 0.160 4.517 4.350 0.012 0.000 0.268 46 E C -1.684 175.101 176.600 0.307 0.000 0.877 46 E CA -0.711 55.867 56.400 0.297 0.000 0.757 46 E CB 2.028 31.947 29.700 0.364 0.000 1.183 46 E HN 0.411 nan 8.360 nan 0.000 0.418 47 W N 4.994 126.387 121.300 0.154 0.000 2.368 47 W HA 0.201 4.866 4.660 0.008 0.000 0.316 47 W C -0.084 176.442 176.519 0.011 0.000 1.375 47 W CA 0.099 57.520 57.345 0.127 0.000 1.261 47 W CB 0.368 29.917 29.460 0.150 0.000 1.298 47 W HN 0.667 nan 8.180 nan 0.000 0.539 48 I N 4.577 124.734 120.570 -0.689 0.000 2.556 48 I HA 0.326 4.503 4.170 0.012 0.000 0.251 48 I C 1.423 176.893 176.117 -1.078 0.000 1.105 48 I CA 0.893 61.601 61.300 -0.986 0.000 1.436 48 I CB -0.321 37.158 38.000 -0.867 0.000 1.139 48 I HN 0.558 nan 8.210 nan 0.000 0.438 49 G N 0.861 108.733 108.800 -1.546 0.000 2.328 49 G HA2 0.455 4.422 3.960 0.012 0.000 0.295 49 G HA3 0.455 4.422 3.960 0.012 0.000 0.295 49 G C -1.253 173.266 174.900 -0.634 0.000 1.413 49 G CA -0.624 43.685 45.100 -1.319 0.000 0.817 49 G HN 0.016 nan 8.290 nan 0.000 0.546 50 M N -0.496 119.077 119.600 -0.045 0.000 2.619 50 M HA 0.917 5.404 4.480 0.012 0.000 0.297 50 M C -1.583 174.930 176.300 0.355 0.000 1.229 50 M CA -1.125 54.321 55.300 0.243 0.000 0.860 50 M CB 2.745 35.563 32.600 0.363 0.000 1.741 50 M HN 0.781 nan 8.290 nan 0.000 0.462 51 I N 0.915 121.736 120.570 0.417 0.000 2.619 51 I HA 0.439 4.616 4.170 0.012 0.000 0.292 51 I C -1.801 174.429 176.117 0.187 0.000 1.100 51 I CA -0.517 60.992 61.300 0.349 0.000 1.043 51 I CB 2.520 40.644 38.000 0.207 0.000 1.239 51 I HN 1.012 nan 8.210 nan 0.000 0.420 52 H N 7.977 126.925 119.070 -0.203 0.000 2.597 52 H HA 0.426 4.989 4.556 0.012 0.000 0.303 52 H C -2.145 172.919 175.328 -0.441 0.000 1.057 52 H CA -1.778 53.855 56.048 -0.690 0.000 1.261 52 H CB 1.505 30.391 29.762 -1.459 0.000 1.397 52 H HN 0.334 nan 8.280 nan 0.000 0.461 53 P HA -0.211 nan 4.420 nan 0.000 0.219 53 P C 1.504 178.681 177.300 -0.205 0.000 1.146 53 P CA 1.518 64.368 63.100 -0.416 0.000 0.808 53 P CB 0.224 31.297 31.700 -1.044 0.000 0.779 54 S N 0.048 115.695 115.700 -0.088 0.000 2.383 54 S HA -0.192 4.285 4.470 0.012 0.000 0.229 54 S C 1.321 175.882 174.600 -0.065 0.000 1.030 54 S CA 1.841 60.005 58.200 -0.061 0.000 1.002 54 S CB -0.981 62.182 63.200 -0.061 0.000 0.829 54 S HN 0.257 nan 8.310 nan 0.000 0.467 55 D N -2.019 118.340 120.400 -0.068 0.000 2.497 55 D HA 0.216 4.863 4.640 0.012 0.000 0.256 55 D C 0.304 176.585 176.300 -0.031 0.000 1.273 55 D CA 0.481 54.445 54.000 -0.059 0.000 0.812 55 D CB -0.429 40.319 40.800 -0.088 0.000 1.190 55 D HN 0.228 nan 8.370 nan 0.000 0.524 56 S N -0.468 115.217 115.700 -0.026 0.000 3.490 56 S HA -0.241 4.236 4.470 0.012 0.000 0.301 56 S C 0.231 174.860 174.600 0.048 0.000 1.233 56 S CA 0.803 59.014 58.200 0.018 0.000 0.914 56 S CB -1.702 61.520 63.200 0.036 0.000 1.047 56 S HN 0.547 nan 8.310 nan 0.000 0.602 57 E N 1.812 122.029 120.200 0.030 0.000 2.608 57 E HA 0.275 4.632 4.350 0.012 0.000 0.259 57 E C 0.178 176.919 176.600 0.236 0.000 0.951 57 E CA 1.062 57.527 56.400 0.108 0.000 0.945 57 E CB 0.402 30.154 29.700 0.086 0.000 0.916 57 E HN 0.330 nan 8.360 nan 0.000 0.477 58 T N 5.792 120.492 114.554 0.243 0.000 2.900 58 T HA 0.596 4.953 4.350 0.012 0.000 0.295 58 T C -0.785 174.064 174.700 0.249 0.000 1.044 58 T CA -0.917 61.341 62.100 0.264 0.000 0.995 58 T CB 1.073 70.034 68.868 0.155 0.000 1.072 58 T HN 0.251 nan 8.240 nan 0.000 0.473 59 R N 2.492 123.145 120.500 0.254 0.000 2.502 59 R HA 0.515 4.862 4.340 0.012 0.000 0.300 59 R C -1.244 175.186 176.300 0.216 0.000 0.984 59 R CA -0.605 55.639 56.100 0.239 0.000 0.882 59 R CB 1.863 32.319 30.300 0.259 0.000 1.180 59 R HN 0.511 nan 8.270 nan 0.000 0.444 60 L N 1.052 122.374 121.223 0.165 0.000 2.325 60 L HA 0.360 4.707 4.340 0.012 0.000 0.278 60 L C 0.823 177.830 176.870 0.228 0.000 1.023 60 L CA -0.773 54.114 54.840 0.078 0.000 0.811 60 L CB 2.043 44.141 42.059 0.065 0.000 1.249 60 L HN 0.546 nan 8.230 nan 0.000 0.431 61 S N 1.096 116.939 115.700 0.238 0.000 2.552 61 S HA -0.024 4.453 4.470 0.012 0.000 0.289 61 S C 1.063 175.842 174.600 0.298 0.000 1.304 61 S CA -0.397 58.055 58.200 0.420 0.000 1.063 61 S CB 0.750 64.275 63.200 0.542 0.000 0.848 61 S HN 0.595 nan 8.310 nan 0.000 0.499 62 Q N 3.865 123.806 119.800 0.235 0.000 2.135 62 Q HA -0.130 4.217 4.340 0.012 0.000 0.204 62 Q C 1.758 177.820 176.000 0.103 0.000 0.981 62 Q CA 1.507 57.396 55.803 0.144 0.000 0.856 62 Q CB -0.220 28.583 28.738 0.107 0.000 0.902 62 Q HN 0.743 nan 8.270 nan 0.000 0.425 63 K N -0.516 119.952 120.400 0.113 0.000 2.360 63 K HA -0.099 4.228 4.320 0.012 0.000 0.201 63 K C 1.231 177.645 176.600 -0.309 0.000 1.046 63 K CA 0.875 57.113 56.287 -0.082 0.000 0.940 63 K CB -0.029 32.412 32.500 -0.099 0.000 0.748 63 K HN 0.208 nan 8.250 nan 0.000 0.465 64 F N 0.406 120.386 119.950 0.050 0.000 2.706 64 F HA 0.188 4.721 4.527 0.010 0.000 0.313 64 F C 1.592 177.391 175.800 -0.000 0.000 1.096 64 F CA -0.413 57.597 58.000 0.018 0.000 1.219 64 F CB 0.432 39.427 39.000 -0.007 0.000 1.051 64 F HN -0.271 nan 8.300 nan 0.000 0.568 65 K N 0.605 121.085 120.400 0.135 0.000 2.097 65 K HA -0.220 4.107 4.320 0.012 0.000 0.214 65 K C 0.547 177.179 176.600 0.053 0.000 1.052 65 K CA 1.707 58.044 56.287 0.084 0.000 0.932 65 K CB -0.381 32.156 32.500 0.062 0.000 0.716 65 K HN 0.290 nan 8.250 nan 0.000 0.455 66 D N -0.554 119.867 120.400 0.035 0.000 2.463 66 D HA 0.024 4.671 4.640 0.012 0.000 0.224 66 D C 1.238 177.548 176.300 0.017 0.000 1.174 66 D CA 0.141 54.152 54.000 0.017 0.000 0.829 66 D CB 0.774 41.576 40.800 0.004 0.000 0.993 66 D HN 0.065 nan 8.370 nan 0.000 0.497 67 K N 0.539 120.965 120.400 0.044 0.000 2.494 67 K HA 0.275 4.602 4.320 0.012 0.000 0.201 67 K C 0.023 176.642 176.600 0.031 0.000 1.338 67 K CA 0.250 56.569 56.287 0.054 0.000 0.935 67 K CB 0.560 33.123 32.500 0.103 0.000 1.514 67 K HN -0.069 nan 8.250 nan 0.000 0.490 68 A N 0.676 123.525 122.820 0.048 0.000 2.301 68 A HA 0.640 4.967 4.320 0.012 0.000 0.312 68 A C -0.901 176.633 177.584 -0.084 0.000 1.182 68 A CA -0.310 51.685 52.037 -0.070 0.000 0.826 68 A CB 0.898 19.825 19.000 -0.122 0.000 1.134 68 A HN 0.233 nan 8.150 nan 0.000 0.501 69 T N 2.930 117.404 114.554 -0.133 0.000 2.841 69 T HA 0.536 4.893 4.350 0.012 0.000 0.285 69 T C -0.611 174.005 174.700 -0.140 0.000 0.991 69 T CA -0.184 61.855 62.100 -0.101 0.000 0.966 69 T CB 0.686 69.510 68.868 -0.074 0.000 0.962 69 T HN 0.466 nan 8.240 nan 0.000 0.438 70 L N 4.023 125.193 121.223 -0.087 0.000 2.313 70 L HA 0.717 5.064 4.340 0.012 0.000 0.283 70 L C 0.559 177.457 176.870 0.046 0.000 1.013 70 L CA -0.719 54.090 54.840 -0.052 0.000 0.816 70 L CB 1.567 43.620 42.059 -0.010 0.000 1.236 70 L HN 0.780 nan 8.230 nan 0.000 0.419 71 T N -0.144 114.478 114.554 0.113 0.000 2.838 71 T HA 0.789 5.146 4.350 0.012 0.000 0.292 71 T C -0.493 174.386 174.700 0.298 0.000 1.113 71 T CA -0.799 61.396 62.100 0.158 0.000 1.008 71 T CB 2.174 71.100 68.868 0.096 0.000 1.259 71 T HN 0.412 nan 8.240 nan 0.000 0.520 72 V N -1.764 118.322 119.914 0.288 0.000 3.040 72 V HA 0.795 4.922 4.120 0.012 0.000 0.312 72 V C -1.671 174.617 176.094 0.324 0.000 1.115 72 V CA -0.885 61.647 62.300 0.387 0.000 0.998 72 V CB 2.067 34.137 31.823 0.412 0.000 1.042 72 V HN 1.042 nan 8.190 nan 0.000 0.433 73 D N 1.935 122.532 120.400 0.327 0.000 2.381 73 D HA 0.409 5.056 4.640 0.012 0.000 0.235 73 D C 0.665 177.048 176.300 0.138 0.000 1.068 73 D CA -0.396 53.720 54.000 0.194 0.000 0.832 73 D CB 2.197 43.102 40.800 0.175 0.000 1.101 73 D HN 0.683 nan 8.370 nan 0.000 0.515 74 K N 1.096 121.591 120.400 0.158 0.000 2.097 74 K HA -0.104 4.223 4.320 0.012 0.000 0.205 74 K C 1.843 178.470 176.600 0.045 0.000 1.050 74 K CA 1.206 57.596 56.287 0.172 0.000 0.938 74 K CB 0.112 32.688 32.500 0.126 0.000 0.718 74 K HN 0.426 nan 8.250 nan 0.000 0.442 75 S N 0.440 116.147 115.700 0.013 0.000 2.453 75 S HA -0.073 4.404 4.470 0.012 0.000 0.231 75 S C 1.832 176.393 174.600 -0.065 0.000 1.005 75 S CA 1.196 59.384 58.200 -0.021 0.000 0.949 75 S CB -0.073 63.121 63.200 -0.009 0.000 0.774 75 S HN 0.238 nan 8.310 nan 0.000 0.510 76 S N -0.173 115.469 115.700 -0.096 0.000 2.540 76 S HA 0.348 4.825 4.470 0.012 0.000 0.218 76 S C 0.563 174.973 174.600 -0.318 0.000 0.977 76 S CA 0.152 58.263 58.200 -0.148 0.000 0.918 76 S CB -0.273 62.882 63.200 -0.076 0.000 0.806 76 S HN 0.372 nan 8.310 nan 0.000 0.496 77 S N 1.210 116.609 115.700 -0.502 0.000 3.706 77 S HA -0.117 4.360 4.470 0.012 0.000 0.363 77 S C -0.225 173.577 174.600 -1.331 0.000 0.999 77 S CA 0.936 58.456 58.200 -1.133 0.000 1.143 77 S CB -1.975 60.819 63.200 -0.678 0.000 0.902 77 S HN 0.791 nan 8.310 nan 0.000 0.476 78 T N 1.464 115.420 114.554 -0.998 0.000 2.841 78 T HA 0.693 5.050 4.350 0.012 0.000 0.285 78 T C 0.007 174.495 174.700 -0.353 0.000 0.991 78 T CA 0.069 61.794 62.100 -0.625 0.000 0.966 78 T CB 1.836 70.410 68.868 -0.490 0.000 0.962 78 T HN 0.533 nan 8.240 nan 0.000 0.438 79 A N 3.181 125.896 122.820 -0.176 0.000 2.306 79 A HA 0.837 5.164 4.320 0.012 0.000 0.314 79 A C -1.366 176.247 177.584 0.048 0.000 1.164 79 A CA -0.512 51.624 52.037 0.164 0.000 0.822 79 A CB 0.438 19.638 19.000 0.333 0.000 1.130 79 A HN 0.813 nan 8.150 nan 0.000 0.496 80 Y N -0.003 120.500 120.300 0.339 0.000 2.545 80 Y HA 0.688 5.245 4.550 0.011 0.000 0.348 80 Y C -0.066 175.728 175.900 -0.177 0.000 1.002 80 Y CA -0.688 57.494 58.100 0.137 0.000 1.039 80 Y CB 2.458 40.936 38.460 0.030 0.000 1.271 80 Y HN 0.738 nan 8.280 nan 0.000 0.467 81 M N 2.350 121.752 119.600 -0.331 0.000 2.324 81 M HA 0.447 4.934 4.480 0.012 0.000 0.288 81 M C -1.949 174.118 176.300 -0.389 0.000 1.097 81 M CA -0.661 54.261 55.300 -0.630 0.000 0.928 81 M CB 2.051 33.792 32.600 -1.432 0.000 1.648 81 M HN 0.771 nan 8.290 nan 0.000 0.460 82 Q N 3.446 123.076 119.800 -0.283 0.000 2.307 82 Q HA 0.552 4.899 4.340 0.012 0.000 0.262 82 Q C -1.899 173.975 176.000 -0.210 0.000 0.961 82 Q CA -0.508 55.173 55.803 -0.202 0.000 0.882 82 Q CB 1.417 30.074 28.738 -0.137 0.000 1.264 82 Q HN 0.711 nan 8.270 nan 0.000 0.446 83 L N 3.599 124.702 121.223 -0.199 0.000 2.262 83 L HA 0.425 4.772 4.340 0.012 0.000 0.288 83 L C -0.203 176.617 176.870 -0.082 0.000 1.035 83 L CA 0.099 54.850 54.840 -0.149 0.000 0.820 83 L CB 0.757 42.702 42.059 -0.190 0.000 1.204 83 L HN 0.845 nan 8.230 nan 0.000 0.424 84 S N 1.475 117.143 115.700 -0.053 0.000 2.593 84 S HA 0.193 4.670 4.470 0.012 0.000 0.269 84 S C 0.842 175.432 174.600 -0.017 0.000 1.334 84 S CA -0.232 57.948 58.200 -0.033 0.000 1.015 84 S CB 0.760 63.945 63.200 -0.025 0.000 0.912 84 S HN 0.687 nan 8.310 nan 0.000 0.541 85 S N 1.832 117.524 115.700 -0.012 0.000 3.243 85 S HA -0.091 4.386 4.470 0.012 0.000 0.333 85 S C -2.195 172.409 174.600 0.008 0.000 0.913 85 S CA -0.231 57.968 58.200 -0.002 0.000 1.310 85 S CB -1.740 61.460 63.200 -0.001 0.000 0.894 85 S HN 0.708 nan 8.310 nan 0.000 0.498 86 P HA 0.098 nan 4.420 nan 0.000 0.261 86 P C 0.377 177.701 177.300 0.039 0.000 1.173 86 P CA 0.378 63.495 63.100 0.028 0.000 0.760 86 P CB 0.610 32.326 31.700 0.027 0.000 0.783 87 T N -1.809 112.776 114.554 0.051 0.000 2.883 87 T HA 0.347 4.704 4.350 0.012 0.000 0.284 87 T C 1.309 176.052 174.700 0.071 0.000 1.041 87 T CA 0.036 62.167 62.100 0.052 0.000 1.007 87 T CB 0.918 69.810 68.868 0.039 0.000 1.220 87 T HN 0.215 nan 8.240 nan 0.000 0.552 88 S N -0.607 115.132 115.700 0.066 0.000 2.474 88 S HA -0.081 4.396 4.470 0.012 0.000 0.235 88 S C 1.454 176.104 174.600 0.083 0.000 0.997 88 S CA 1.087 59.334 58.200 0.078 0.000 0.949 88 S CB -0.802 62.438 63.200 0.067 0.000 0.766 88 S HN 0.778 nan 8.310 nan 0.000 0.517 89 E N 1.199 121.444 120.200 0.074 0.000 2.338 89 E HA -0.064 4.293 4.350 0.012 0.000 0.197 89 E C 0.938 177.613 176.600 0.125 0.000 1.007 89 E CA 1.059 57.507 56.400 0.081 0.000 0.849 89 E CB -0.032 29.701 29.700 0.056 0.000 0.774 89 E HN 0.608 nan 8.360 nan 0.000 0.506 90 D N 0.040 120.527 120.400 0.145 0.000 2.340 90 D HA 0.012 4.659 4.640 0.012 0.000 0.220 90 D C -0.119 176.342 176.300 0.268 0.000 1.039 90 D CA 0.274 54.410 54.000 0.227 0.000 0.866 90 D CB 0.266 41.170 40.800 0.175 0.000 0.913 90 D HN -0.060 nan 8.370 nan 0.000 0.523 91 S N 0.786 116.593 115.700 0.179 0.000 2.498 91 S HA 0.474 4.951 4.470 0.012 0.000 0.281 91 S C 0.317 174.971 174.600 0.091 0.000 1.265 91 S CA -0.358 57.936 58.200 0.156 0.000 1.071 91 S CB 1.182 64.458 63.200 0.127 0.000 0.894 91 S HN 0.346 nan 8.310 nan 0.000 0.491 92 A N 2.995 125.837 122.820 0.037 0.000 2.515 92 A HA 0.588 4.915 4.320 0.012 0.000 0.292 92 A C -1.095 176.345 177.584 -0.240 0.000 1.065 92 A CA -0.776 51.154 52.037 -0.178 0.000 0.641 92 A CB 0.485 19.235 19.000 -0.418 0.000 1.306 92 A HN 0.511 nan 8.150 nan 0.000 0.441 93 V N 0.995 120.738 119.914 -0.285 0.000 2.530 93 V HA 0.361 4.488 4.120 0.012 0.000 0.282 93 V C -0.997 174.786 176.094 -0.518 0.000 1.048 93 V CA 0.386 62.486 62.300 -0.333 0.000 0.997 93 V CB 0.233 31.822 31.823 -0.390 0.000 0.987 93 V HN 0.625 nan 8.190 nan 0.000 0.477 94 Y N 4.279 124.510 120.300 -0.115 0.000 2.328 94 Y HA 0.557 5.114 4.550 0.011 0.000 0.337 94 Y C -0.291 175.621 175.900 0.020 0.000 0.966 94 Y CA -0.556 57.569 58.100 0.042 0.000 1.136 94 Y CB 1.224 39.778 38.460 0.157 0.000 1.170 94 Y HN 0.526 nan 8.280 nan 0.000 0.470 95 Y N 2.044 122.566 120.300 0.370 0.000 2.387 95 Y HA 0.492 5.048 4.550 0.011 0.000 0.336 95 Y C 0.340 176.230 175.900 -0.018 0.000 1.067 95 Y CA -1.199 57.051 58.100 0.250 0.000 1.114 95 Y CB 1.153 39.868 38.460 0.425 0.000 1.208 95 Y HN 0.685 nan 8.280 nan 0.000 0.458 96 c N 1.025 119.507 118.600 -0.196 0.000 2.370 96 c HA 0.986 5.563 4.570 0.012 0.000 0.354 96 c C -0.019 173.792 174.090 -0.465 0.000 1.218 96 c CA -0.735 55.159 56.329 -0.725 0.000 2.154 96 c CB -0.063 41.773 42.510 -1.123 0.000 2.391 96 c HN 0.972 nan 8.230 nan 0.000 0.540 97 A N 3.126 125.567 122.820 -0.631 0.000 2.488 97 A HA 0.892 5.219 4.320 0.012 0.000 0.298 97 A C -0.499 176.725 177.584 -0.601 0.000 1.044 97 A CA -0.780 50.811 52.037 -0.743 0.000 0.693 97 A CB 1.183 19.296 19.000 -1.479 0.000 1.272 97 A HN 1.184 nan 8.150 nan 0.000 0.402 98 R N 1.748 122.008 120.500 -0.400 0.000 2.732 98 R HA 0.833 5.180 4.340 0.012 0.000 0.278 98 R C -1.210 174.913 176.300 -0.296 0.000 0.976 98 R CA -0.672 55.239 56.100 -0.315 0.000 0.963 98 R CB 0.824 31.006 30.300 -0.197 0.000 1.150 98 R HN 0.512 nan 8.270 nan 0.000 0.478 99 L N 1.619 122.671 121.223 -0.285 0.000 2.436 99 L HA 0.344 4.691 4.340 0.012 0.000 0.265 99 L C 0.398 177.046 176.870 -0.369 0.000 1.168 99 L CA -0.970 53.694 54.840 -0.293 0.000 0.815 99 L CB 0.592 42.529 42.059 -0.204 0.000 1.109 99 L HN 0.644 nan 8.230 nan 0.000 0.462 100 K N 2.635 122.711 120.400 -0.540 0.000 2.448 100 K HA 0.119 4.446 4.320 0.012 0.000 0.278 100 K C -2.348 173.916 176.600 -0.560 0.000 1.009 100 K CA -0.981 54.942 56.287 -0.607 0.000 0.995 100 K CB 0.439 32.307 32.500 -1.054 0.000 0.917 100 K HN 0.133 nan 8.250 nan 0.000 0.481 101 P HA 0.052 nan 4.420 nan 0.000 0.262 101 P C -0.147 177.082 177.300 -0.119 0.000 1.199 101 P CA 0.760 63.735 63.100 -0.209 0.000 0.763 101 P CB 0.595 32.218 31.700 -0.128 0.000 0.790 102 G N 2.226 111.008 108.800 -0.030 0.000 2.198 102 G HA2 -0.004 3.963 3.960 0.012 0.000 0.257 102 G HA3 -0.004 3.963 3.960 0.012 0.000 0.257 102 G C 0.344 175.141 174.900 -0.172 0.000 1.042 102 G CA -0.219 44.861 45.100 -0.033 0.000 0.791 102 G HN 0.921 nan 8.290 nan 0.000 0.502 103 G N -2.433 106.114 108.800 -0.422 0.000 2.682 103 G HA2 0.784 4.751 3.960 0.012 0.000 0.290 103 G HA3 0.784 4.751 3.960 0.012 0.000 0.290 103 G C 0.496 175.086 174.900 -0.517 0.000 1.425 103 G CA 0.712 45.313 45.100 -0.831 0.000 0.807 103 G HN 1.153 nan 8.290 nan 0.000 0.482 104 T N -3.041 111.378 114.554 -0.226 0.000 3.054 104 T HA 0.185 4.542 4.350 0.012 0.000 0.255 104 T C 0.318 175.141 174.700 0.204 0.000 1.035 104 T CA -0.079 62.036 62.100 0.025 0.000 0.941 104 T CB -0.290 68.651 68.868 0.122 0.000 1.026 104 T HN 0.681 nan 8.240 nan 0.000 0.533 105 W N 1.064 122.444 121.300 0.133 0.000 2.365 105 W HA 0.706 5.372 4.660 0.011 0.000 0.316 105 W C -1.170 175.526 176.519 0.296 0.000 1.164 105 W CA -2.132 55.339 57.345 0.209 0.000 1.204 105 W CB 0.188 29.699 29.460 0.086 0.000 1.213 105 W HN -0.197 nan 8.180 nan 0.000 0.539 106 F N 3.911 123.965 119.950 0.174 0.000 2.679 106 F HA 0.294 4.827 4.527 0.010 0.000 0.351 106 F C 1.360 177.257 175.800 0.161 0.000 1.279 106 F CA -0.956 57.074 58.000 0.051 0.000 1.227 106 F CB -1.012 37.989 39.000 0.001 0.000 1.623 106 F HN 0.790 nan 8.300 nan 0.000 0.666 107 A N 1.590 124.495 122.820 0.143 0.000 2.016 107 A HA -0.012 4.315 4.320 0.012 0.000 0.217 107 A C 0.121 177.529 177.584 -0.294 0.000 1.162 107 A CA 0.821 52.798 52.037 -0.100 0.000 0.662 107 A CB -0.408 18.361 19.000 -0.385 0.000 0.812 107 A HN 0.440 nan 8.150 nan 0.000 0.450 108 Y N -2.350 118.007 120.300 0.096 0.000 2.364 108 Y HA 0.512 5.069 4.550 0.011 0.000 0.340 108 Y C -0.783 175.152 175.900 0.058 0.000 0.975 108 Y CA -0.988 57.161 58.100 0.081 0.000 1.089 108 Y CB 1.108 39.517 38.460 -0.085 0.000 1.192 108 Y HN 0.260 nan 8.280 nan 0.000 0.454 109 W N 0.890 122.252 121.300 0.102 0.000 2.864 109 W HA 0.697 5.364 4.660 0.013 0.000 0.343 109 W C 0.318 176.876 176.519 0.064 0.000 1.109 109 W CA -1.167 56.206 57.345 0.047 0.000 1.192 109 W CB 1.645 31.089 29.460 -0.027 0.000 1.426 109 W HN 0.692 nan 8.180 nan 0.000 0.529 110 G N 0.462 109.440 108.800 0.297 0.000 2.621 110 G HA2 0.223 4.190 3.960 0.012 0.000 0.271 110 G HA3 0.223 4.190 3.960 0.012 0.000 0.271 110 G C 0.042 175.165 174.900 0.373 0.000 1.236 110 G CA -0.284 44.963 45.100 0.245 0.000 0.958 110 G HN 0.478 nan 8.290 nan 0.000 0.512 111 Q N -0.835 119.123 119.800 0.262 0.000 2.403 111 Q HA 0.347 4.694 4.340 0.012 0.000 0.203 111 Q C 1.003 177.157 176.000 0.256 0.000 0.932 111 Q CA 0.949 56.912 55.803 0.267 0.000 0.945 111 Q CB -0.115 28.710 28.738 0.145 0.000 1.045 111 Q HN 1.316 nan 8.270 nan 0.000 0.511 112 G N -0.102 108.811 108.800 0.189 0.000 2.999 112 G HA2 -0.176 3.791 3.960 0.012 0.000 0.686 112 G HA3 -0.176 3.791 3.960 0.012 0.000 0.686 112 G C -0.585 174.281 174.900 -0.055 0.000 1.057 112 G CA -0.258 44.746 45.100 -0.159 0.000 0.784 112 G HN 0.093 nan 8.290 nan 0.000 0.575 113 T N 2.721 117.280 114.554 0.009 0.000 2.744 113 T HA 0.480 4.837 4.350 0.012 0.000 0.291 113 T C 0.508 175.242 174.700 0.057 0.000 0.957 113 T CA -0.337 61.801 62.100 0.062 0.000 1.002 113 T CB 1.560 70.510 68.868 0.135 0.000 0.919 113 T HN 0.982 nan 8.240 nan 0.000 0.468 114 L N 5.960 127.196 121.223 0.021 0.000 2.283 114 L HA 0.469 4.816 4.340 0.012 0.000 0.287 114 L C -0.649 176.262 176.870 0.068 0.000 1.073 114 L CA -0.042 54.809 54.840 0.019 0.000 0.822 114 L CB 0.262 42.310 42.059 -0.018 0.000 1.186 114 L HN 0.399 nan 8.230 nan 0.000 0.436 115 V N 4.482 124.477 119.914 0.135 0.000 2.435 115 V HA 0.519 4.646 4.120 0.012 0.000 0.290 115 V C 0.120 176.289 176.094 0.125 0.000 1.030 115 V CA -0.409 61.982 62.300 0.152 0.000 0.881 115 V CB 1.801 33.775 31.823 0.251 0.000 0.983 115 V HN 0.837 nan 8.190 nan 0.000 0.445 116 T N 4.280 118.892 114.554 0.097 0.000 2.815 116 T HA 0.453 4.810 4.350 0.012 0.000 0.289 116 T C -0.444 174.336 174.700 0.133 0.000 1.000 116 T CA -0.365 61.803 62.100 0.112 0.000 0.958 116 T CB 1.402 70.313 68.868 0.072 0.000 0.944 116 T HN 0.320 nan 8.240 nan 0.000 0.442 117 V N 3.343 123.343 119.914 0.144 0.000 2.318 117 V HA 0.745 4.872 4.120 0.012 0.000 0.271 117 V C 0.166 176.348 176.094 0.147 0.000 1.030 117 V CA -0.385 61.993 62.300 0.129 0.000 0.844 117 V CB 0.782 32.670 31.823 0.109 0.000 1.015 117 V HN 0.924 nan 8.190 nan 0.000 0.460 118 S N 3.292 119.089 115.700 0.162 0.000 2.560 118 S HA 0.619 5.096 4.470 0.012 0.000 0.283 118 S C 0.444 175.126 174.600 0.136 0.000 1.141 118 S CA 0.247 58.552 58.200 0.174 0.000 0.902 118 S CB 1.903 65.308 63.200 0.341 0.000 1.104 118 S HN 0.917 nan 8.310 nan 0.000 0.454 119 A N 2.846 125.703 122.820 0.061 0.000 2.178 119 A HA 0.670 4.997 4.320 0.012 0.000 0.211 119 A C 1.230 178.808 177.584 -0.011 0.000 1.157 119 A CA 0.784 52.839 52.037 0.031 0.000 0.780 119 A CB -0.736 18.268 19.000 0.008 0.000 0.828 119 A HN 1.409 nan 8.150 nan 0.000 0.476 120 A N 0.271 123.033 122.820 -0.097 0.000 2.429 120 A HA 0.370 4.697 4.320 0.012 0.000 0.242 120 A C 0.479 177.981 177.584 -0.136 0.000 1.088 120 A CA 0.078 51.942 52.037 -0.288 0.000 0.784 120 A CB 0.014 18.519 19.000 -0.825 0.000 1.038 120 A HN 0.454 nan 8.150 nan 0.000 0.501 121 K N 0.625 120.949 120.400 -0.127 0.000 2.201 121 K HA 0.320 4.647 4.320 0.012 0.000 0.278 121 K C -0.320 176.396 176.600 0.193 0.000 1.027 121 K CA -0.223 56.089 56.287 0.041 0.000 0.909 121 K CB 0.563 33.070 32.500 0.012 0.000 1.062 121 K HN 0.645 nan 8.250 nan 0.000 0.465 122 T N 3.089 117.804 114.554 0.268 0.000 2.928 122 T HA 0.082 4.439 4.350 0.012 0.000 0.305 122 T C -0.462 174.406 174.700 0.281 0.000 1.035 122 T CA 0.200 62.510 62.100 0.350 0.000 1.145 122 T CB 0.344 69.357 68.868 0.243 0.000 0.963 122 T HN 0.771 nan 8.240 nan 0.000 0.545 123 T N -0.127 114.634 114.554 0.346 0.000 2.993 123 T HA 0.706 5.064 4.350 0.012 0.000 0.312 123 T C -0.419 174.412 174.700 0.218 0.000 1.115 123 T CA -1.063 61.178 62.100 0.235 0.000 1.027 123 T CB 1.511 70.480 68.868 0.168 0.000 1.116 123 T HN 0.654 nan 8.240 nan 0.000 0.464 124 A N 4.338 127.259 122.820 0.168 0.000 2.388 124 A HA 0.732 5.059 4.320 0.012 0.000 0.257 124 A C -1.969 175.643 177.584 0.047 0.000 1.095 124 A CA -1.379 50.737 52.037 0.131 0.000 0.791 124 A CB -0.360 18.707 19.000 0.112 0.000 1.029 124 A HN 0.758 nan 8.150 nan 0.000 0.489 125 P HA 0.254 nan 4.420 nan 0.000 0.274 125 P C -0.377 176.880 177.300 -0.070 0.000 1.256 125 P CA -0.259 62.838 63.100 -0.004 0.000 0.795 125 P CB 0.896 32.549 31.700 -0.079 0.000 1.038 126 S N -0.482 115.129 115.700 -0.149 0.000 2.509 126 S HA 0.431 4.908 4.470 0.012 0.000 0.297 126 S C -0.402 173.902 174.600 -0.494 0.000 1.118 126 S CA -0.611 57.358 58.200 -0.385 0.000 1.074 126 S CB 0.922 63.755 63.200 -0.612 0.000 1.038 126 S HN 0.182 nan 8.310 nan 0.000 0.498 127 V N 4.357 123.986 119.914 -0.474 0.000 2.378 127 V HA 0.442 4.569 4.120 0.012 0.000 0.288 127 V C -1.450 174.496 176.094 -0.246 0.000 1.016 127 V CA -0.615 61.506 62.300 -0.299 0.000 0.840 127 V CB 0.358 32.087 31.823 -0.157 0.000 0.994 127 V HN 0.762 nan 8.190 nan 0.000 0.431 128 Y N 6.101 126.425 120.300 0.040 0.000 2.429 128 Y HA 0.660 5.217 4.550 0.012 0.000 0.342 128 Y C -2.293 173.647 175.900 0.067 0.000 1.004 128 Y CA -3.155 54.975 58.100 0.051 0.000 1.075 128 Y CB 2.182 40.672 38.460 0.051 0.000 1.214 128 Y HN 0.408 nan 8.280 nan 0.000 0.455 129 P HA 0.297 nan 4.420 nan 0.000 0.294 129 P C -1.183 176.218 177.300 0.167 0.000 1.294 129 P CA -0.545 62.669 63.100 0.190 0.000 0.827 129 P CB 1.748 33.553 31.700 0.174 0.000 0.992 130 L N 2.725 124.046 121.223 0.163 0.000 2.321 130 L HA 0.534 4.881 4.340 0.012 0.000 0.272 130 L C 0.604 177.515 176.870 0.069 0.000 1.050 130 L CA -0.703 54.204 54.840 0.111 0.000 0.893 130 L CB 0.023 42.149 42.059 0.111 0.000 1.272 130 L HN 0.420 nan 8.230 nan 0.000 0.435 131 A N 4.567 127.432 122.820 0.075 0.000 2.304 131 A HA 0.864 5.191 4.320 0.012 0.000 0.301 131 A C -2.086 175.520 177.584 0.037 0.000 1.132 131 A CA -1.118 50.959 52.037 0.067 0.000 0.819 131 A CB -0.046 19.052 19.000 0.164 0.000 1.094 131 A HN 0.520 nan 8.150 nan 0.000 0.492 132 P HA 0.171 nan 4.420 nan 0.000 0.270 132 P C 0.291 177.622 177.300 0.052 0.000 1.227 132 P CA -0.360 62.743 63.100 0.005 0.000 0.788 132 P CB 0.345 32.042 31.700 -0.005 0.000 0.926 133 V N 1.266 121.201 119.914 0.036 0.000 3.376 133 V HA -0.042 4.085 4.120 0.012 0.000 0.303 133 V C 0.296 176.423 176.094 0.053 0.000 1.100 133 V CA -0.418 61.905 62.300 0.039 0.000 1.126 133 V CB 0.754 32.591 31.823 0.023 0.000 1.085 133 V HN 0.698 nan 8.190 nan 0.000 0.480 134 C N 3.982 123.309 119.300 0.044 0.000 2.634 134 C HA 0.579 5.046 4.460 0.012 0.000 0.418 134 C C 0.736 175.751 174.990 0.042 0.000 1.373 134 C CA 0.828 59.872 59.018 0.044 0.000 1.756 134 C CB -1.534 26.225 27.740 0.032 0.000 2.589 134 C HN 1.521 nan 8.230 nan 0.000 0.602 135 G N 4.862 113.690 108.800 0.046 0.000 2.392 135 G HA2 0.060 4.028 3.960 0.012 0.000 0.677 135 G HA3 0.060 4.028 3.960 0.012 0.000 0.677 135 G C -1.445 173.483 174.900 0.048 0.000 1.334 135 G CA -0.860 44.264 45.100 0.039 0.000 0.961 135 G HN 0.650 nan 8.290 nan 0.000 0.616 136 D N 0.442 120.864 120.400 0.037 0.000 2.382 136 D HA 0.462 5.109 4.640 0.012 0.000 0.240 136 D C 0.904 177.231 176.300 0.044 0.000 1.146 136 D CA 0.628 54.652 54.000 0.039 0.000 0.897 136 D CB 0.716 41.532 40.800 0.027 0.000 1.197 136 D HN 0.420 nan 8.370 nan 0.000 0.432 137 T N 0.273 114.858 114.554 0.052 0.000 2.856 137 T HA 0.341 4.698 4.350 0.012 0.000 0.292 137 T C 1.224 175.945 174.700 0.035 0.000 0.980 137 T CA -0.457 61.673 62.100 0.050 0.000 1.091 137 T CB 0.869 69.778 68.868 0.070 0.000 0.936 137 T HN 0.456 nan 8.240 nan 0.000 0.503 138 T N -0.705 113.865 114.554 0.027 0.000 3.043 138 T HA 0.428 4.785 4.350 0.012 0.000 0.272 138 T C 0.777 175.486 174.700 0.016 0.000 0.990 138 T CA -0.344 61.767 62.100 0.020 0.000 0.897 138 T CB 0.323 69.200 68.868 0.016 0.000 1.111 138 T HN 0.638 nan 8.240 nan 0.000 0.529 139 G N 0.820 109.631 108.800 0.017 0.000 2.735 139 G HA2 0.481 4.448 3.960 0.012 0.000 0.301 139 G HA3 0.481 4.448 3.960 0.012 0.000 0.301 139 G C 0.604 175.513 174.900 0.014 0.000 1.279 139 G CA -0.169 44.939 45.100 0.012 0.000 1.019 139 G HN 0.242 nan 8.290 nan 0.000 0.497 140 S N -1.648 114.058 115.700 0.009 0.000 2.603 140 S HA 0.269 4.746 4.470 0.012 0.000 0.220 140 S C 0.906 175.510 174.600 0.007 0.000 0.967 140 S CA 0.623 58.829 58.200 0.009 0.000 0.920 140 S CB -0.414 62.790 63.200 0.005 0.000 0.773 140 S HN 1.396 nan 8.310 nan 0.000 0.529 141 S N -0.447 115.254 115.700 0.001 0.000 2.579 141 S HA 0.764 5.241 4.470 0.012 0.000 0.272 141 S C -1.181 173.404 174.600 -0.025 0.000 1.141 141 S CA -0.740 57.451 58.200 -0.014 0.000 0.843 141 S CB 1.722 64.906 63.200 -0.027 0.000 1.122 141 S HN 0.155 nan 8.310 nan 0.000 0.468 142 V N 1.502 121.379 119.914 -0.061 0.000 2.735 142 V HA 0.699 4.826 4.120 0.012 0.000 0.310 142 V C -0.482 175.498 176.094 -0.190 0.000 1.061 142 V CA -0.474 61.757 62.300 -0.115 0.000 0.913 142 V CB 2.203 33.945 31.823 -0.135 0.000 1.005 142 V HN 1.065 nan 8.190 nan 0.000 0.428 143 T N 5.979 120.417 114.554 -0.194 0.000 2.792 143 T HA 0.719 5.076 4.350 0.012 0.000 0.280 143 T C -0.466 174.072 174.700 -0.270 0.000 0.990 143 T CA -0.300 61.674 62.100 -0.209 0.000 0.960 143 T CB 0.866 69.669 68.868 -0.107 0.000 0.939 143 T HN 0.378 nan 8.240 nan 0.000 0.439 144 L N 1.561 122.571 121.223 -0.355 0.000 2.271 144 L HA 1.001 5.348 4.340 0.012 0.000 0.265 144 L C 0.563 177.321 176.870 -0.188 0.000 1.013 144 L CA -1.209 53.437 54.840 -0.323 0.000 0.820 144 L CB 1.917 43.685 42.059 -0.486 0.000 1.352 144 L HN 0.779 nan 8.230 nan 0.000 0.443 145 G N -1.043 107.765 108.800 0.012 0.000 2.684 145 G HA2 0.539 4.506 3.960 0.012 0.000 0.290 145 G HA3 0.539 4.506 3.960 0.012 0.000 0.290 145 G C -2.254 172.901 174.900 0.425 0.000 1.425 145 G CA -0.400 44.836 45.100 0.226 0.000 0.822 145 G HN 0.653 nan 8.290 nan 0.000 0.482 146 c N 0.564 119.436 118.600 0.452 0.000 2.482 146 c HA 0.784 5.361 4.570 0.012 0.000 0.317 146 c C -1.023 173.184 174.090 0.196 0.000 1.197 146 c CA -0.712 55.778 56.329 0.267 0.000 1.432 146 c CB 0.386 42.937 42.510 0.069 0.000 2.062 146 c HN 0.821 nan 8.230 nan 0.000 0.471 147 L N 6.792 128.118 121.223 0.171 0.000 2.305 147 L HA 0.742 5.089 4.340 0.012 0.000 0.284 147 L C -0.732 176.208 176.870 0.117 0.000 1.013 147 L CA 0.003 54.948 54.840 0.174 0.000 0.819 147 L CB 1.734 43.930 42.059 0.228 0.000 1.227 147 L HN 0.540 nan 8.230 nan 0.000 0.417 148 V N 5.294 125.276 119.914 0.114 0.000 2.294 148 V HA 0.440 4.567 4.120 0.012 0.000 0.272 148 V C -0.016 176.183 176.094 0.175 0.000 1.027 148 V CA -0.663 61.685 62.300 0.080 0.000 0.823 148 V CB 0.768 32.617 31.823 0.044 0.000 1.030 148 V HN 0.692 nan 8.190 nan 0.000 0.457 149 K N 3.242 123.704 120.400 0.104 0.000 2.307 149 K HA 0.607 4.934 4.320 0.012 0.000 0.263 149 K C 0.643 177.314 176.600 0.118 0.000 0.973 149 K CA 0.111 56.481 56.287 0.138 0.000 0.846 149 K CB 1.410 34.026 32.500 0.194 0.000 1.100 149 K HN 0.979 nan 8.250 nan 0.000 0.438 150 G N 4.028 112.879 108.800 0.086 0.000 2.368 150 G HA2 -0.265 3.702 3.960 0.012 0.000 0.290 150 G HA3 -0.265 3.702 3.960 0.012 0.000 0.290 150 G C -0.837 174.104 174.900 0.068 0.000 1.098 150 G CA 0.636 45.757 45.100 0.035 0.000 1.073 150 G HN 0.659 nan 8.290 nan 0.000 0.511 151 Y N -1.487 118.834 120.300 0.034 0.000 2.549 151 Y HA 0.893 5.450 4.550 0.012 0.000 0.339 151 Y C -0.545 175.478 175.900 0.204 0.000 1.053 151 Y CA -2.983 55.081 58.100 -0.060 0.000 1.105 151 Y CB 1.682 39.884 38.460 -0.430 0.000 1.258 151 Y HN 0.500 nan 8.280 nan 0.000 0.478 152 F N 3.811 123.875 119.950 0.190 0.000 2.635 152 F HA 0.627 5.161 4.527 0.011 0.000 0.314 152 F C -2.945 173.090 175.800 0.392 0.000 1.119 152 F CA -2.121 56.062 58.000 0.306 0.000 1.000 152 F CB 2.347 41.457 39.000 0.184 0.000 1.278 152 F HN 0.456 nan 8.300 nan 0.000 0.446 153 P HA 0.233 nan 4.420 nan 0.000 0.317 153 P C -0.932 176.237 177.300 -0.219 0.000 1.307 153 P CA -0.207 62.352 63.100 -0.903 0.000 0.749 153 P CB 0.996 32.175 31.700 -0.869 0.000 1.377 154 E N 0.089 120.035 120.200 -0.424 0.000 2.392 154 E HA 0.241 4.598 4.350 0.012 0.000 0.259 154 E C -1.728 174.797 176.600 -0.125 0.000 1.108 154 E CA -0.966 55.273 56.400 -0.268 0.000 0.916 154 E CB -0.412 29.061 29.700 -0.378 0.000 0.989 154 E HN 0.432 nan 8.360 nan 0.000 0.432 155 P HA 0.313 nan 4.420 nan 0.000 0.292 155 P C -0.773 176.469 177.300 -0.096 0.000 1.304 155 P CA -0.582 62.469 63.100 -0.082 0.000 0.848 155 P CB 1.052 32.703 31.700 -0.081 0.000 1.260 156 V N -3.964 115.832 119.914 -0.197 0.000 2.919 156 V HA 0.765 4.893 4.120 0.012 0.000 0.316 156 V C -0.303 175.699 176.094 -0.154 0.000 1.077 156 V CA -0.556 61.597 62.300 -0.246 0.000 0.977 156 V CB 1.277 32.810 31.823 -0.483 0.000 1.039 156 V HN 0.520 nan 8.190 nan 0.000 0.441 157 T N 3.794 118.264 114.554 -0.140 0.000 2.823 157 T HA 0.717 5.074 4.350 0.012 0.000 0.279 157 T C -0.725 173.892 174.700 -0.139 0.000 0.998 157 T CA -0.229 61.802 62.100 -0.114 0.000 0.994 157 T CB 1.450 70.263 68.868 -0.093 0.000 0.960 157 T HN 0.799 nan 8.240 nan 0.000 0.448 158 L N 3.416 124.558 121.223 -0.136 0.000 2.385 158 L HA 0.740 5.087 4.340 0.012 0.000 0.273 158 L C -0.195 176.552 176.870 -0.206 0.000 0.990 158 L CA -0.294 54.424 54.840 -0.203 0.000 0.821 158 L CB 1.810 43.746 42.059 -0.205 0.000 1.279 158 L HN 0.888 nan 8.230 nan 0.000 0.412 159 T N -0.813 113.572 114.554 -0.282 0.000 2.901 159 T HA 0.583 4.940 4.350 0.012 0.000 0.293 159 T C -1.336 173.141 174.700 -0.371 0.000 1.084 159 T CA -0.624 61.353 62.100 -0.205 0.000 1.008 159 T CB 1.280 70.094 68.868 -0.089 0.000 1.170 159 T HN 0.487 nan 8.240 nan 0.000 0.509 160 W N 0.782 122.071 121.300 -0.019 0.000 2.471 160 W HA 0.555 5.222 4.660 0.012 0.000 0.318 160 W C 0.378 176.895 176.519 -0.004 0.000 1.034 160 W CA -0.416 56.922 57.345 -0.012 0.000 1.224 160 W CB 0.687 30.134 29.460 -0.022 0.000 1.335 160 W HN 0.963 nan 8.180 nan 0.000 0.452 161 N N 3.021 121.859 118.700 0.230 0.000 2.714 161 N HA -0.273 4.474 4.740 0.012 0.000 0.253 161 N C 0.277 175.836 175.510 0.081 0.000 1.024 161 N CA 0.829 53.965 53.050 0.143 0.000 0.726 161 N CB -0.795 37.782 38.487 0.150 0.000 0.908 161 N HN 0.580 nan 8.380 nan 0.000 0.542 162 S N -2.396 113.328 115.700 0.041 0.000 3.261 162 S HA -0.228 4.249 4.470 0.012 0.000 0.287 162 S C 1.319 175.931 174.600 0.019 0.000 1.281 162 S CA 1.788 59.996 58.200 0.015 0.000 1.053 162 S CB -1.429 61.781 63.200 0.017 0.000 1.251 162 S HN 1.341 nan 8.310 nan 0.000 0.659 163 G N -0.268 108.557 108.800 0.042 0.000 2.175 163 G HA2 -0.315 3.652 3.960 0.012 0.000 0.244 163 G HA3 -0.315 3.652 3.960 0.012 0.000 0.244 163 G C 0.733 175.662 174.900 0.048 0.000 0.982 163 G CA 0.888 46.014 45.100 0.043 0.000 0.641 163 G HN 1.668 nan 8.290 nan 0.000 0.527 164 S N -1.277 114.456 115.700 0.055 0.000 2.561 164 S HA 0.489 4.966 4.470 0.012 0.000 0.225 164 S C 0.661 175.292 174.600 0.052 0.000 0.977 164 S CA 0.908 59.135 58.200 0.046 0.000 0.926 164 S CB 0.457 63.682 63.200 0.042 0.000 0.769 164 S HN 1.008 nan 8.310 nan 0.000 0.533 165 L N 2.361 123.632 121.223 0.079 0.000 2.353 165 L HA 0.567 4.914 4.340 0.012 0.000 0.270 165 L C 0.481 177.398 176.870 0.078 0.000 1.003 165 L CA 0.049 54.931 54.840 0.070 0.000 0.862 165 L CB 1.501 43.614 42.059 0.091 0.000 1.221 165 L HN 0.235 nan 8.230 nan 0.000 0.430 166 S N -0.061 115.654 115.700 0.024 0.000 2.663 166 S HA 0.198 4.675 4.470 0.012 0.000 0.247 166 S C 0.544 175.119 174.600 -0.040 0.000 1.074 166 S CA 0.289 58.498 58.200 0.013 0.000 0.955 166 S CB 0.035 63.242 63.200 0.011 0.000 0.901 166 S HN 0.560 nan 8.310 nan 0.000 0.505 167 S N 0.929 116.595 115.700 -0.056 0.000 2.586 167 S HA 0.636 5.113 4.470 0.012 0.000 0.274 167 S C 1.083 175.603 174.600 -0.133 0.000 1.281 167 S CA 0.100 58.247 58.200 -0.088 0.000 1.035 167 S CB 0.684 63.847 63.200 -0.063 0.000 0.962 167 S HN 1.623 nan 8.310 nan 0.000 0.512 168 G N 0.404 109.097 108.800 -0.178 0.000 2.137 168 G HA2 -0.181 3.786 3.960 0.012 0.000 0.237 168 G HA3 -0.181 3.786 3.960 0.012 0.000 0.237 168 G C -0.181 174.529 174.900 -0.317 0.000 1.002 168 G CA 0.000 44.971 45.100 -0.216 0.000 0.702 168 G HN 1.099 nan 8.290 nan 0.000 0.515 169 V N 0.252 119.940 119.914 -0.378 0.000 2.513 169 V HA 0.678 4.805 4.120 0.012 0.000 0.299 169 V C -0.092 175.683 176.094 -0.531 0.000 1.035 169 V CA -0.758 61.341 62.300 -0.335 0.000 0.889 169 V CB 1.757 33.515 31.823 -0.108 0.000 0.988 169 V HN 0.408 nan 8.190 nan 0.000 0.440 170 H N 1.272 120.260 119.070 -0.136 0.000 2.906 170 H HA 0.490 5.053 4.556 0.012 0.000 0.324 170 H C -0.445 174.626 175.328 -0.429 0.000 0.973 170 H CA -0.331 55.501 56.048 -0.359 0.000 1.321 170 H CB 1.589 31.047 29.762 -0.507 0.000 1.535 170 H HN 0.600 nan 8.280 nan 0.000 0.518 171 T N 4.465 118.875 114.554 -0.241 0.000 2.758 171 T HA 0.299 4.656 4.350 0.012 0.000 0.285 171 T C -0.377 174.201 174.700 -0.203 0.000 0.981 171 T CA -0.548 61.487 62.100 -0.109 0.000 0.965 171 T CB 0.168 69.046 68.868 0.016 0.000 0.927 171 T HN 0.229 nan 8.240 nan 0.000 0.448 172 F N 3.371 123.397 119.950 0.128 0.000 2.379 172 F HA 0.423 4.957 4.527 0.012 0.000 0.332 172 F C -1.734 174.124 175.800 0.097 0.000 1.096 172 F CA -2.623 55.438 58.000 0.103 0.000 1.105 172 F CB 0.240 39.294 39.000 0.091 0.000 1.189 172 F HN 0.324 nan 8.300 nan 0.000 0.515 173 P HA 0.029 nan 4.420 nan 0.000 0.261 173 P C -0.623 176.802 177.300 0.209 0.000 1.173 173 P CA 0.028 63.243 63.100 0.192 0.000 0.760 173 P CB 0.272 32.071 31.700 0.164 0.000 0.783 174 A N 3.379 126.324 122.820 0.208 0.000 2.492 174 A HA 0.272 4.599 4.320 0.012 0.000 0.236 174 A C -0.104 177.617 177.584 0.228 0.000 1.078 174 A CA 0.068 52.255 52.037 0.251 0.000 0.773 174 A CB 0.171 19.357 19.000 0.311 0.000 1.023 174 A HN 0.387 nan 8.150 nan 0.000 0.504 175 V N 2.291 122.313 119.914 0.179 0.000 2.487 175 V HA 0.339 4.466 4.120 0.012 0.000 0.298 175 V C -0.474 175.603 176.094 -0.028 0.000 1.028 175 V CA -0.466 61.882 62.300 0.081 0.000 0.860 175 V CB 1.318 33.164 31.823 0.038 0.000 0.991 175 V HN 0.792 nan 8.190 nan 0.000 0.427 176 L N 5.212 126.351 121.223 -0.140 0.000 2.265 176 L HA 0.589 4.936 4.340 0.012 0.000 0.288 176 L C -0.171 176.571 176.870 -0.213 0.000 1.058 176 L CA 0.580 55.186 54.840 -0.391 0.000 0.809 176 L CB 1.148 42.869 42.059 -0.562 0.000 1.179 176 L HN 0.864 nan 8.230 nan 0.000 0.429 177 Q N 4.186 123.862 119.800 -0.205 0.000 2.323 177 Q HA 0.628 4.975 4.340 0.012 0.000 0.271 177 Q C 0.034 175.947 176.000 -0.146 0.000 1.048 177 Q CA -0.065 55.657 55.803 -0.134 0.000 0.792 177 Q CB 1.678 30.364 28.738 -0.087 0.000 1.280 177 Q HN 0.911 nan 8.270 nan 0.000 0.441 178 S N 2.777 118.404 115.700 -0.122 0.000 4.114 178 S HA -0.230 4.247 4.470 0.012 0.000 0.618 178 S C -0.093 174.400 174.600 -0.178 0.000 1.937 178 S CA 1.293 59.419 58.200 -0.123 0.000 4.228 178 S CB -1.127 62.012 63.200 -0.101 0.000 0.216 178 S HN 0.938 nan 8.310 nan 0.000 0.528 179 D N 1.697 121.970 120.400 -0.211 0.000 2.720 179 D HA 0.493 5.140 4.640 0.012 0.000 0.285 179 D C -0.818 175.297 176.300 -0.309 0.000 1.359 179 D CA 0.167 53.972 54.000 -0.325 0.000 0.818 179 D CB 0.151 40.697 40.800 -0.424 0.000 1.108 179 D HN 0.181 nan 8.370 nan 0.000 0.474 180 L N 0.424 121.510 121.223 -0.228 0.000 2.381 180 L HA 0.423 4.770 4.340 0.012 0.000 0.268 180 L C -0.877 175.814 176.870 -0.299 0.000 0.997 180 L CA -0.977 53.773 54.840 -0.149 0.000 0.818 180 L CB 1.966 43.971 42.059 -0.090 0.000 1.310 180 L HN -0.136 nan 8.230 nan 0.000 0.416 181 Y N 0.289 120.374 120.300 -0.359 0.000 2.352 181 Y HA 0.532 5.089 4.550 0.011 0.000 0.326 181 Y C 0.258 175.857 175.900 -0.501 0.000 1.166 181 Y CA -0.297 57.472 58.100 -0.552 0.000 1.182 181 Y CB 2.182 39.996 38.460 -1.076 0.000 1.216 181 Y HN 0.372 nan 8.280 nan 0.000 0.474 182 T N 4.726 119.263 114.554 -0.029 0.000 2.921 182 T HA 0.610 4.967 4.350 0.012 0.000 0.297 182 T C -1.350 173.466 174.700 0.193 0.000 1.013 182 T CA -0.711 61.451 62.100 0.103 0.000 0.990 182 T CB 0.860 69.774 68.868 0.076 0.000 1.023 182 T HN 0.480 nan 8.240 nan 0.000 0.447 183 L N 0.545 121.930 121.223 0.270 0.000 2.327 183 L HA 1.056 5.403 4.340 0.012 0.000 0.258 183 L C -0.350 176.652 176.870 0.220 0.000 1.024 183 L CA -0.873 54.115 54.840 0.247 0.000 0.825 183 L CB 1.934 44.154 42.059 0.270 0.000 1.386 183 L HN 0.638 nan 8.230 nan 0.000 0.417 184 S N -0.613 115.240 115.700 0.257 0.000 2.595 184 S HA 0.862 5.339 4.470 0.012 0.000 0.281 184 S C -0.761 174.091 174.600 0.421 0.000 1.117 184 S CA -0.579 57.788 58.200 0.277 0.000 0.873 184 S CB 1.463 64.790 63.200 0.213 0.000 1.108 184 S HN 0.994 nan 8.310 nan 0.000 0.477 185 S N 0.733 116.672 115.700 0.399 0.000 2.526 185 S HA 0.823 5.300 4.470 0.012 0.000 0.293 185 S C -0.568 174.337 174.600 0.507 0.000 1.092 185 S CA -0.398 58.083 58.200 0.469 0.000 0.980 185 S CB 1.304 64.783 63.200 0.465 0.000 1.048 185 S HN 1.317 nan 8.310 nan 0.000 0.483 186 S N 2.410 118.338 115.700 0.381 0.000 2.607 186 S HA 0.897 5.374 4.470 0.012 0.000 0.303 186 S C -1.117 173.378 174.600 -0.175 0.000 1.086 186 S CA -0.582 57.706 58.200 0.147 0.000 0.995 186 S CB 1.434 64.763 63.200 0.215 0.000 1.084 186 S HN 0.676 nan 8.310 nan 0.000 0.507 187 V N 1.395 121.026 119.914 -0.473 0.000 2.733 187 V HA 0.581 4.708 4.120 0.012 0.000 0.306 187 V C -0.484 175.359 176.094 -0.418 0.000 1.084 187 V CA -0.673 61.243 62.300 -0.639 0.000 0.905 187 V CB 1.850 32.963 31.823 -1.182 0.000 1.010 187 V HN 1.040 nan 8.190 nan 0.000 0.424 188 T N 3.944 118.324 114.554 -0.289 0.000 2.823 188 T HA 0.768 5.126 4.350 0.012 0.000 0.279 188 T C -0.283 174.301 174.700 -0.193 0.000 0.998 188 T CA -0.541 61.436 62.100 -0.206 0.000 0.994 188 T CB 1.714 70.515 68.868 -0.111 0.000 0.960 188 T HN 0.980 nan 8.240 nan 0.000 0.448 189 V N 0.080 119.894 119.914 -0.168 0.000 3.130 189 V HA 0.738 4.865 4.120 0.012 0.000 0.310 189 V C -0.104 175.959 176.094 -0.053 0.000 1.158 189 V CA -1.117 61.120 62.300 -0.105 0.000 1.029 189 V CB 1.637 33.401 31.823 -0.099 0.000 1.057 189 V HN 0.789 nan 8.190 nan 0.000 0.436 190 T N 2.375 116.919 114.554 -0.017 0.000 2.888 190 T HA 0.181 4.538 4.350 0.012 0.000 0.301 190 T C 1.485 176.207 174.700 0.038 0.000 1.001 190 T CA 0.598 62.702 62.100 0.006 0.000 1.147 190 T CB 0.995 69.869 68.868 0.011 0.000 0.931 190 T HN 1.322 nan 8.240 nan 0.000 0.541 191 S N 2.018 117.743 115.700 0.042 0.000 2.469 191 S HA -0.145 4.332 4.470 0.012 0.000 0.238 191 S C 2.152 176.810 174.600 0.096 0.000 0.998 191 S CA 0.876 59.124 58.200 0.080 0.000 0.957 191 S CB -0.551 62.686 63.200 0.063 0.000 0.764 191 S HN 0.776 nan 8.310 nan 0.000 0.514 192 S N 1.690 117.430 115.700 0.065 0.000 2.453 192 S HA -0.073 4.404 4.470 0.012 0.000 0.231 192 S C 1.742 176.380 174.600 0.064 0.000 1.005 192 S CA 1.037 59.269 58.200 0.054 0.000 0.949 192 S CB -1.084 62.136 63.200 0.034 0.000 0.774 192 S HN 0.801 nan 8.310 nan 0.000 0.510 193 T N -3.930 110.679 114.554 0.093 0.000 3.105 193 T HA 0.303 4.660 4.350 0.012 0.000 0.253 193 T C -0.491 174.326 174.700 0.195 0.000 1.047 193 T CA -0.732 61.431 62.100 0.105 0.000 0.944 193 T CB -0.436 68.484 68.868 0.087 0.000 1.016 193 T HN 0.530 nan 8.240 nan 0.000 0.544 194 W N 2.559 123.854 121.300 -0.007 0.000 2.957 194 W HA 0.547 5.214 4.660 0.012 0.000 0.336 194 W C -2.409 174.110 176.519 0.000 0.000 1.087 194 W CA -2.114 55.229 57.345 -0.004 0.000 1.235 194 W CB 2.191 31.644 29.460 -0.011 0.000 1.399 194 W HN -0.173 nan 8.180 nan 0.000 0.480 195 P HA -0.003 nan 4.420 nan 0.000 0.257 195 P C 1.107 178.143 177.300 -0.440 0.000 1.281 195 P CA 0.710 63.153 63.100 -1.095 0.000 0.826 195 P CB 0.207 31.211 31.700 -1.161 0.000 1.237 196 S N -1.004 114.580 115.700 -0.192 0.000 2.419 196 S HA -0.112 4.365 4.470 0.012 0.000 0.233 196 S C 0.964 175.540 174.600 -0.040 0.000 1.016 196 S CA 0.635 58.778 58.200 -0.094 0.000 0.974 196 S CB -0.634 62.539 63.200 -0.045 0.000 0.786 196 S HN 0.134 nan 8.310 nan 0.000 0.492 197 Q N 2.460 122.270 119.800 0.016 0.000 2.347 197 Q HA 0.506 4.853 4.340 0.012 0.000 0.262 197 Q C -0.360 175.732 176.000 0.153 0.000 0.980 197 Q CA -0.201 55.648 55.803 0.078 0.000 0.867 197 Q CB 1.798 30.596 28.738 0.099 0.000 1.242 197 Q HN 0.513 nan 8.270 nan 0.000 0.453 198 S N 2.484 118.254 115.700 0.116 0.000 2.572 198 S HA 0.468 4.945 4.470 0.012 0.000 0.279 198 S C 0.061 174.815 174.600 0.257 0.000 1.341 198 S CA -0.397 57.908 58.200 0.174 0.000 1.043 198 S CB 0.430 63.695 63.200 0.108 0.000 0.887 198 S HN 0.570 nan 8.310 nan 0.000 0.516 199 I N 1.952 122.733 120.570 0.352 0.000 2.498 199 I HA 0.394 4.571 4.170 0.012 0.000 0.290 199 I C -0.473 175.846 176.117 0.337 0.000 1.032 199 I CA -0.305 61.183 61.300 0.314 0.000 1.073 199 I CB 2.509 40.635 38.000 0.210 0.000 1.251 199 I HN 0.694 nan 8.210 nan 0.000 0.426 200 T N 4.362 119.121 114.554 0.342 0.000 2.928 200 T HA 0.282 4.639 4.350 0.012 0.000 0.296 200 T C -0.566 174.217 174.700 0.138 0.000 1.000 200 T CA -0.513 61.728 62.100 0.236 0.000 0.989 200 T CB 1.064 70.008 68.868 0.126 0.000 1.005 200 T HN 0.713 nan 8.240 nan 0.000 0.442 201 c N 3.209 121.702 118.600 -0.177 0.000 2.452 201 c HA 0.707 5.284 4.570 0.012 0.000 0.379 201 c C 0.058 173.907 174.090 -0.402 0.000 1.275 201 c CA -1.113 54.751 56.329 -0.775 0.000 2.056 201 c CB -1.258 40.479 42.510 -1.288 0.000 2.506 201 c HN 0.895 nan 8.230 nan 0.000 0.560 202 N N 1.948 120.409 118.700 -0.398 0.000 2.417 202 N HA 0.627 5.374 4.740 0.012 0.000 0.274 202 N C -1.168 174.196 175.510 -0.244 0.000 0.987 202 N CA -0.528 52.382 53.050 -0.234 0.000 0.912 202 N CB 1.860 40.253 38.487 -0.155 0.000 1.177 202 N HN 0.636 nan 8.380 nan 0.000 0.490 203 V N 1.022 120.822 119.914 -0.191 0.000 2.540 203 V HA 0.839 4.966 4.120 0.012 0.000 0.302 203 V C -0.520 175.493 176.094 -0.135 0.000 1.035 203 V CA -0.788 61.403 62.300 -0.181 0.000 0.873 203 V CB 1.495 33.209 31.823 -0.182 0.000 0.992 203 V HN 0.802 nan 8.190 nan 0.000 0.428 204 A N 2.842 125.583 122.820 -0.131 0.000 2.356 204 A HA 0.755 5.082 4.320 0.012 0.000 0.310 204 A C -1.134 176.398 177.584 -0.088 0.000 1.075 204 A CA -0.503 51.475 52.037 -0.099 0.000 0.746 204 A CB 0.947 19.890 19.000 -0.093 0.000 1.221 204 A HN 1.063 nan 8.150 nan 0.000 0.443 205 H N 4.167 123.132 119.070 -0.175 0.000 2.736 205 H HA 0.487 5.050 4.556 0.012 0.000 0.271 205 H C -2.383 172.876 175.328 -0.115 0.000 1.184 205 H CA -2.048 53.884 56.048 -0.194 0.000 1.378 205 H CB 1.461 31.082 29.762 -0.236 0.000 1.428 205 H HN 0.321 nan 8.280 nan 0.000 0.500 206 P HA -0.049 nan 4.420 nan 0.000 0.221 206 P C 1.357 178.463 177.300 -0.322 0.000 1.150 206 P CA 1.300 64.243 63.100 -0.262 0.000 0.800 206 P CB 0.201 31.798 31.700 -0.172 0.000 0.787 207 A N 0.719 123.221 122.820 -0.529 0.000 1.948 207 A HA -0.197 4.130 4.320 0.012 0.000 0.220 207 A C 2.176 179.609 177.584 -0.252 0.000 1.177 207 A CA 2.510 54.312 52.037 -0.392 0.000 0.636 207 A CB -1.412 17.339 19.000 -0.415 0.000 0.815 207 A HN 0.391 nan 8.150 nan 0.000 0.449 208 S N -2.446 113.068 115.700 -0.310 0.000 2.554 208 S HA 0.305 4.782 4.470 0.012 0.000 0.226 208 S C 0.531 175.118 174.600 -0.022 0.000 0.980 208 S CA 0.798 58.986 58.200 -0.019 0.000 0.939 208 S CB -0.247 63.090 63.200 0.228 0.000 0.832 208 S HN 0.950 nan 8.310 nan 0.000 0.486 209 S N 0.557 116.206 115.700 -0.085 0.000 3.587 209 S HA -0.142 4.335 4.470 0.012 0.000 0.337 209 S C 0.152 174.733 174.600 -0.031 0.000 1.119 209 S CA 1.005 59.171 58.200 -0.056 0.000 0.976 209 S CB -2.645 60.535 63.200 -0.033 0.000 0.922 209 S HN 0.740 nan 8.310 nan 0.000 0.503 210 T N 2.469 117.011 114.554 -0.019 0.000 2.749 210 T HA 0.416 4.773 4.350 0.012 0.000 0.295 210 T C 0.097 174.779 174.700 -0.029 0.000 0.936 210 T CA -0.116 61.984 62.100 0.000 0.000 1.060 210 T CB 0.998 69.896 68.868 0.050 0.000 0.904 210 T HN 0.275 nan 8.240 nan 0.000 0.500 211 K N 3.706 124.085 120.400 -0.034 0.000 2.604 211 K HA 0.528 4.855 4.320 0.012 0.000 0.247 211 K C -1.678 174.893 176.600 -0.048 0.000 0.956 211 K CA -0.478 55.781 56.287 -0.048 0.000 0.896 211 K CB 1.098 33.572 32.500 -0.044 0.000 1.131 211 K HN 0.368 nan 8.250 nan 0.000 0.440 212 V N 3.406 123.282 119.914 -0.064 0.000 2.588 212 V HA 0.346 4.473 4.120 0.012 0.000 0.304 212 V C -0.874 175.174 176.094 -0.077 0.000 1.042 212 V CA -0.887 61.375 62.300 -0.063 0.000 0.877 212 V CB 1.980 33.761 31.823 -0.071 0.000 0.996 212 V HN 0.686 nan 8.190 nan 0.000 0.425 213 D N 3.822 124.189 120.400 -0.055 0.000 2.453 213 D HA 0.328 4.975 4.640 0.012 0.000 0.238 213 D C -0.463 175.820 176.300 -0.029 0.000 1.088 213 D CA -0.592 53.376 54.000 -0.054 0.000 0.854 213 D CB 2.267 43.048 40.800 -0.031 0.000 1.076 213 D HN 0.300 nan 8.370 nan 0.000 0.533 214 K N 2.068 122.445 120.400 -0.038 0.000 2.240 214 K HA 0.213 4.540 4.320 0.012 0.000 0.271 214 K C -0.462 176.174 176.600 0.060 0.000 1.018 214 K CA -0.652 55.640 56.287 0.008 0.000 0.874 214 K CB 1.035 33.535 32.500 -0.000 0.000 1.098 214 K HN 0.069 nan 8.250 nan 0.000 0.458 215 K N 4.989 125.442 120.400 0.089 0.000 2.249 215 K HA 0.257 4.584 4.320 0.012 0.000 0.280 215 K C -0.348 176.360 176.600 0.180 0.000 1.033 215 K CA -0.557 55.811 56.287 0.136 0.000 0.946 215 K CB 0.535 33.102 32.500 0.111 0.000 1.005 215 K HN 0.548 nan 8.250 nan 0.000 0.469 216 I N 5.154 125.876 120.570 0.254 0.000 2.291 216 I HA 0.119 4.296 4.170 0.012 0.000 0.292 216 I C 0.278 176.610 176.117 0.359 0.000 1.064 216 I CA -0.175 61.302 61.300 0.295 0.000 1.269 216 I CB 0.501 38.682 38.000 0.302 0.000 1.418 216 I HN 0.603 nan 8.210 nan 0.000 0.485 217 E N 7.266 127.623 120.200 0.261 0.000 2.301 217 E HA 0.397 4.754 4.350 0.012 0.000 0.275 217 E C -1.990 174.771 176.600 0.269 0.000 1.030 217 E CA -1.434 55.089 56.400 0.204 0.000 0.852 217 E CB 0.792 30.564 29.700 0.121 0.000 1.060 217 E HN 0.351 nan 8.360 nan 0.000 0.401 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.197 63.100 0.162 0.000 0.800 218 P CB 0.000 31.622 31.700 -0.131 0.000 0.726