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 3kc4_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.610 175.510 0.166 0.000 1.280 3 N CA 0.000 53.118 53.050 0.114 0.000 0.885 3 N CB 0.000 38.559 38.487 0.120 0.000 1.341 4 Q N -0.645 119.283 119.800 0.214 0.000 2.687 4 Q HA 0.523 4.863 4.340 -0.000 0.000 0.295 4 Q C -1.974 174.224 176.000 0.330 0.000 0.920 4 Q CA -0.848 55.125 55.803 0.283 0.000 0.766 4 Q CB 1.796 30.759 28.738 0.375 0.000 1.467 4 Q HN 0.408 nan 8.270 nan 0.000 0.415 5 Y N 0.140 120.541 120.300 0.168 0.000 2.504 5 Y HA 0.658 5.208 4.550 -0.000 0.000 0.344 5 Y C -1.891 174.105 175.900 0.161 0.000 1.023 5 Y CA -1.228 56.958 58.100 0.143 0.000 1.020 5 Y CB 1.851 40.369 38.460 0.096 0.000 1.282 5 Y HN 0.852 nan 8.280 nan 0.000 0.454 6 Y N 3.080 122.989 120.300 -0.652 0.000 2.528 6 Y HA 0.791 5.341 4.550 -0.000 0.000 0.335 6 Y C -0.425 175.004 175.900 -0.785 0.000 1.093 6 Y CA -0.518 57.263 58.100 -0.531 0.000 1.134 6 Y CB 2.388 40.661 38.460 -0.311 0.000 1.253 6 Y HN 0.719 nan 8.280 nan 0.000 0.478 7 G N 2.735 110.919 108.800 -1.027 0.000 2.455 7 G HA2 0.448 4.407 3.960 -0.000 0.000 0.298 7 G HA3 0.448 4.407 3.960 -0.000 0.000 0.298 7 G C -0.572 173.901 174.900 -0.712 0.000 1.349 7 G CA -0.148 44.578 45.100 -0.624 0.000 1.220 7 G HN 1.246 nan 8.290 nan 0.000 0.598 8 T N -0.365 113.919 114.554 -0.451 0.000 0.543 8 T HA 0.254 4.604 4.350 -0.000 0.000 0.774 8 T C 1.505 176.033 174.700 -0.287 0.000 0.992 8 T CA 1.842 63.842 62.100 -0.167 0.000 4.076 8 T CB -0.868 68.070 68.868 0.117 0.000 2.302 8 T HN 2.820 nan 8.240 nan 0.000 0.398 9 G N -0.212 108.599 108.800 0.018 0.000 2.370 9 G HA2 0.033 3.993 3.960 -0.000 0.000 0.174 9 G HA3 0.033 3.993 3.960 -0.000 0.000 0.174 9 G C -0.085 174.853 174.900 0.063 0.000 1.002 9 G CA 0.110 45.239 45.100 0.047 0.000 0.730 9 G HN 0.947 nan 8.290 nan 0.000 0.497 10 R N 0.318 120.815 120.500 -0.006 0.000 2.287 10 R HA 0.667 5.007 4.340 -0.000 0.000 0.316 10 R C -0.430 175.772 176.300 -0.163 0.000 1.050 10 R CA -0.775 55.300 56.100 -0.043 0.000 0.983 10 R CB 1.305 31.603 30.300 -0.002 0.000 1.140 10 R HN 0.099 nan 8.270 nan 0.000 0.528 11 R N 1.964 122.396 120.500 -0.112 0.000 2.510 11 R HA 0.203 4.543 4.340 -0.000 0.000 0.294 11 R C -1.146 175.122 176.300 -0.055 0.000 1.056 11 R CA -0.793 55.236 56.100 -0.119 0.000 0.918 11 R CB 0.594 30.814 30.300 -0.132 0.000 1.187 11 R HN 0.502 nan 8.270 nan 0.000 0.437 12 K N 3.541 123.913 120.400 -0.047 0.000 3.290 12 K HA -0.154 4.166 4.320 -0.000 0.000 0.269 12 K C -0.643 175.949 176.600 -0.014 0.000 1.170 12 K CA 0.759 57.029 56.287 -0.029 0.000 0.808 12 K CB -1.512 30.972 32.500 -0.027 0.000 1.304 12 K HN 0.901 nan 8.250 nan 0.000 0.481 13 S N -1.879 113.812 115.700 -0.014 0.000 2.929 13 S HA -0.178 4.292 4.470 -0.000 0.000 0.271 13 S C -0.197 174.403 174.600 -0.000 0.000 1.295 13 S CA 1.587 59.783 58.200 -0.006 0.000 1.277 13 S CB -0.517 62.683 63.200 -0.000 0.000 1.557 13 S HN 0.579 nan 8.310 nan 0.000 0.666 14 S N 1.004 116.705 115.700 0.001 0.000 2.456 14 S HA 0.762 5.232 4.470 -0.000 0.000 0.316 14 S C -0.122 174.484 174.600 0.010 0.000 1.089 14 S CA 0.011 58.220 58.200 0.016 0.000 1.101 14 S CB 1.779 64.997 63.200 0.030 0.000 0.995 14 S HN 0.695 nan 8.310 nan 0.000 0.468 15 A N 2.448 125.276 122.820 0.013 0.000 2.350 15 A HA 0.909 5.229 4.320 -0.000 0.000 0.324 15 A C -0.418 177.188 177.584 0.037 0.000 1.118 15 A CA -0.880 51.174 52.037 0.027 0.000 0.783 15 A CB 1.149 20.145 19.000 -0.006 0.000 1.236 15 A HN 1.032 nan 8.150 nan 0.000 0.457 16 A N 2.645 125.520 122.820 0.092 0.000 2.353 16 A HA 0.648 4.968 4.320 -0.000 0.000 0.299 16 A C 0.037 177.685 177.584 0.107 0.000 1.089 16 A CA -0.678 51.395 52.037 0.060 0.000 0.736 16 A CB 0.718 19.754 19.000 0.059 0.000 1.195 16 A HN 0.868 nan 8.150 nan 0.000 0.447 17 R N 0.465 120.938 120.500 -0.044 0.000 2.734 17 R HA 0.412 4.752 4.340 -0.000 0.000 0.266 17 R C -0.880 175.324 176.300 -0.160 0.000 1.044 17 R CA 0.108 56.096 56.100 -0.186 0.000 1.128 17 R CB 0.668 30.543 30.300 -0.709 0.000 1.010 17 R HN 0.407 nan 8.270 nan 0.000 0.461 18 V N 3.841 123.642 119.914 -0.189 0.000 2.567 18 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 18 V C -1.115 174.899 176.094 -0.133 0.000 1.047 18 V CA -0.555 61.679 62.300 -0.111 0.000 0.880 18 V CB 1.301 33.026 31.823 -0.164 0.000 1.009 18 V HN 0.566 nan 8.190 nan 0.000 0.429 19 F N 4.733 124.748 119.950 0.109 0.000 2.449 19 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 19 F C 0.260 176.143 175.800 0.138 0.000 1.127 19 F CA -0.623 57.461 58.000 0.141 0.000 0.975 19 F CB 1.809 40.914 39.000 0.176 0.000 1.146 19 F HN 0.275 nan 8.300 nan 0.000 0.444 20 I N 4.965 125.748 120.570 0.355 0.000 2.352 20 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 20 I C -0.183 176.092 176.117 0.263 0.000 1.036 20 I CA -0.352 61.126 61.300 0.298 0.000 1.336 20 I CB 0.856 39.053 38.000 0.329 0.000 1.407 20 I HN 0.528 nan 8.210 nan 0.000 0.497 21 K N 7.479 128.008 120.400 0.215 0.000 2.098 21 K HA 0.344 4.664 4.320 -0.000 0.000 0.258 21 K C -1.799 174.907 176.600 0.177 0.000 0.973 21 K CA -1.536 54.845 56.287 0.157 0.000 0.898 21 K CB 1.036 33.600 32.500 0.107 0.000 1.057 21 K HN 0.202 nan 8.250 nan 0.000 0.447 22 P HA -0.134 nan 4.420 nan 0.000 0.218 22 P C 0.363 177.735 177.300 0.119 0.000 1.149 22 P CA 0.674 63.851 63.100 0.128 0.000 0.817 22 P CB 0.022 31.770 31.700 0.079 0.000 0.785 23 G N 0.438 109.289 108.800 0.085 0.000 2.391 23 G HA2 0.114 4.074 3.960 -0.000 0.000 0.234 23 G HA3 0.114 4.074 3.960 -0.000 0.000 0.234 23 G C -0.120 174.814 174.900 0.058 0.000 1.284 23 G CA 0.141 45.276 45.100 0.059 0.000 0.873 23 G HN 0.106 nan 8.290 nan 0.000 0.549 24 N N -0.453 118.266 118.700 0.031 0.000 2.331 24 N HA 0.660 5.400 4.740 -0.000 0.000 0.280 24 N C 0.155 175.653 175.510 -0.020 0.000 1.155 24 N CA 0.663 53.713 53.050 -0.000 0.000 0.822 24 N CB 2.001 40.523 38.487 0.058 0.000 1.619 24 N HN 1.278 nan 8.380 nan 0.000 0.476 25 G N 1.215 109.980 108.800 -0.059 0.000 2.755 25 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 25 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 25 G C -0.130 174.748 174.900 -0.035 0.000 1.427 25 G CA 0.271 45.344 45.100 -0.045 0.000 0.873 25 G HN 0.882 nan 8.290 nan 0.000 0.580 26 K N -1.321 119.062 120.400 -0.028 0.000 2.104 26 K HA -0.192 4.128 4.320 -0.000 0.000 0.393 26 K C 0.084 176.681 176.600 -0.004 0.000 1.666 26 K CA 1.568 57.848 56.287 -0.011 0.000 0.850 26 K CB -0.494 32.008 32.500 0.002 0.000 1.151 26 K HN 2.082 nan 8.250 nan 0.000 0.823 27 I N 0.166 120.750 120.570 0.023 0.000 2.740 27 I HA 0.177 4.347 4.170 -0.000 0.000 0.275 27 I C -0.905 175.256 176.117 0.073 0.000 1.453 27 I CA -0.879 60.450 61.300 0.048 0.000 1.151 27 I CB 0.821 38.845 38.000 0.040 0.000 1.477 27 I HN 0.419 nan 8.210 nan 0.000 0.428 28 V N 5.479 125.456 119.914 0.106 0.000 2.686 28 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 28 V C -0.218 175.999 176.094 0.206 0.000 1.057 28 V CA -0.354 62.022 62.300 0.126 0.000 1.012 28 V CB 1.664 33.547 31.823 0.101 0.000 1.006 28 V HN 0.673 nan 8.190 nan 0.000 0.477 29 I N 3.228 123.887 120.570 0.149 0.000 2.590 29 I HA 0.442 4.611 4.170 -0.000 0.000 0.283 29 I C -0.041 176.045 176.117 -0.052 0.000 1.154 29 I CA -0.306 61.049 61.300 0.092 0.000 1.067 29 I CB 1.149 39.213 38.000 0.106 0.000 1.243 29 I HN 0.874 nan 8.210 nan 0.000 0.451 30 N N 7.257 125.956 118.700 -0.002 0.000 2.698 30 N HA -0.228 4.512 4.740 -0.000 0.000 0.258 30 N C 0.005 175.461 175.510 -0.090 0.000 0.978 30 N CA 1.525 54.548 53.050 -0.045 0.000 0.777 30 N CB -0.284 37.998 38.487 -0.343 0.000 0.907 30 N HN 0.829 nan 8.380 nan 0.000 0.543 31 Q N -4.627 115.211 119.800 0.063 0.000 2.429 31 Q HA -0.212 4.128 4.340 -0.000 0.000 0.232 31 Q C 0.079 176.049 176.000 -0.050 0.000 0.724 31 Q CA 1.489 57.279 55.803 -0.023 0.000 1.287 31 Q CB -1.698 27.006 28.738 -0.055 0.000 1.429 31 Q HN 0.759 nan 8.270 nan 0.000 0.721 32 R N -0.829 119.638 120.500 -0.056 0.000 3.003 32 R HA 0.811 5.151 4.340 -0.000 0.000 0.251 32 R C -0.323 175.986 176.300 0.015 0.000 1.265 32 R CA -0.387 55.684 56.100 -0.047 0.000 1.026 32 R CB 1.425 31.655 30.300 -0.116 0.000 1.307 32 R HN 0.056 nan 8.270 nan 0.000 0.475 33 S N -0.737 114.992 115.700 0.048 0.000 2.851 33 S HA 0.376 4.846 4.470 -0.000 0.000 0.317 33 S C 1.190 175.869 174.600 0.131 0.000 1.144 33 S CA -0.780 57.469 58.200 0.082 0.000 0.862 33 S CB 0.873 64.109 63.200 0.060 0.000 1.259 33 S HN 0.471 nan 8.310 nan 0.000 0.564 34 L N 1.598 122.908 121.223 0.145 0.000 1.970 34 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 34 L C 2.369 179.349 176.870 0.184 0.000 1.071 34 L CA 1.556 56.515 54.840 0.198 0.000 0.751 34 L CB -0.670 41.479 42.059 0.150 0.000 0.889 34 L HN 0.760 nan 8.230 nan 0.000 0.432 35 E N 0.737 121.008 120.200 0.118 0.000 2.505 35 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 35 E C 1.062 177.709 176.600 0.079 0.000 1.111 35 E CA 0.672 57.127 56.400 0.092 0.000 0.887 35 E CB -0.011 29.727 29.700 0.062 0.000 0.913 35 E HN 0.679 nan 8.360 nan 0.000 0.517 36 Q N -1.098 118.756 119.800 0.090 0.000 2.254 36 Q HA 0.159 4.499 4.340 -0.000 0.000 0.259 36 Q C 0.692 176.746 176.000 0.090 0.000 0.815 36 Q CA 0.040 55.885 55.803 0.070 0.000 0.961 36 Q CB 0.541 29.311 28.738 0.055 0.000 1.140 36 Q HN 0.388 nan 8.270 nan 0.000 0.502 37 Y N -0.396 119.819 120.300 -0.141 0.000 2.588 37 Y HA 0.391 4.941 4.550 -0.000 0.000 0.247 37 Y C -0.858 174.590 175.900 -0.754 0.000 1.157 37 Y CA -0.629 57.243 58.100 -0.379 0.000 1.215 37 Y CB 0.907 39.128 38.460 -0.397 0.000 1.245 37 Y HN -0.132 nan 8.280 nan 0.000 0.534 38 F N -0.382 119.536 119.950 -0.053 0.000 2.596 38 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 38 F C 0.684 176.454 175.800 -0.049 0.000 1.116 38 F CA -0.990 56.935 58.000 -0.126 0.000 0.957 38 F CB 1.332 40.248 39.000 -0.139 0.000 1.250 38 F HN -0.054 nan 8.300 nan 0.000 0.444 39 G N 1.082 109.968 108.800 0.143 0.000 2.516 39 G HA2 0.232 4.192 3.960 -0.000 0.000 0.276 39 G HA3 0.232 4.192 3.960 -0.000 0.000 0.276 39 G C -0.555 174.393 174.900 0.080 0.000 1.390 39 G CA -0.621 44.530 45.100 0.084 0.000 1.050 39 G HN 0.492 nan 8.290 nan 0.000 0.519 40 R N 0.736 121.264 120.500 0.046 0.000 2.343 40 R HA 0.317 4.657 4.340 -0.000 0.000 0.326 40 R C -0.545 175.767 176.300 0.021 0.000 1.055 40 R CA 0.274 56.392 56.100 0.030 0.000 0.961 40 R CB 0.331 30.642 30.300 0.020 0.000 0.978 40 R HN 0.620 nan 8.270 nan 0.000 0.443 41 E N 0.580 120.784 120.200 0.007 0.000 2.415 41 E HA 0.276 4.626 4.350 -0.000 0.000 0.271 41 E C -0.032 176.544 176.600 -0.039 0.000 1.094 41 E CA -0.406 55.988 56.400 -0.011 0.000 0.881 41 E CB 1.041 30.741 29.700 -0.001 0.000 1.581 41 E HN 0.322 nan 8.360 nan 0.000 0.460 42 T N -0.468 114.048 114.554 -0.063 0.000 2.939 42 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 42 T C 1.604 176.212 174.700 -0.153 0.000 1.041 42 T CA 1.035 63.085 62.100 -0.083 0.000 1.142 42 T CB -0.306 68.519 68.868 -0.072 0.000 0.874 42 T HN 0.475 nan 8.240 nan 0.000 0.452 43 A N 3.096 125.779 122.820 -0.228 0.000 1.903 43 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 43 A C 2.330 179.509 177.584 -0.675 0.000 1.191 43 A CA 2.436 54.165 52.037 -0.513 0.000 0.638 43 A CB -0.701 17.959 19.000 -0.567 0.000 0.823 43 A HN 0.687 nan 8.150 nan 0.000 0.451 44 R N -0.655 119.656 120.500 -0.316 0.000 2.105 44 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 44 R C 2.023 178.255 176.300 -0.114 0.000 1.135 44 R CA 2.003 58.034 56.100 -0.116 0.000 0.967 44 R CB -0.633 29.704 30.300 0.062 0.000 0.861 44 R HN 0.521 nan 8.270 nan 0.000 0.442 45 M N 0.890 120.422 119.600 -0.114 0.000 2.175 45 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 45 M C 2.272 178.509 176.300 -0.105 0.000 1.063 45 M CA 1.184 56.434 55.300 -0.083 0.000 1.119 45 M CB -0.208 32.355 32.600 -0.061 0.000 1.377 45 M HN 0.013 nan 8.290 nan 0.000 0.415 46 V N 0.747 120.563 119.914 -0.164 0.000 2.343 46 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 46 V C 2.287 178.288 176.094 -0.154 0.000 1.051 46 V CA 1.886 64.091 62.300 -0.158 0.000 1.036 46 V CB -0.589 31.107 31.823 -0.212 0.000 0.654 46 V HN 0.519 nan 8.190 nan 0.000 0.451 47 V N -2.052 117.747 119.914 -0.191 0.000 3.623 47 V HA 0.088 4.208 4.120 -0.000 0.000 0.271 47 V C 2.082 178.140 176.094 -0.060 0.000 1.248 47 V CA 0.743 62.972 62.300 -0.118 0.000 1.156 47 V CB -0.870 30.907 31.823 -0.077 0.000 0.870 47 V HN 0.409 nan 8.190 nan 0.000 0.453 48 R N 0.184 120.645 120.500 -0.065 0.000 2.055 48 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 48 R C 2.402 178.660 176.300 -0.071 0.000 1.135 48 R CA 1.681 57.753 56.100 -0.047 0.000 0.959 48 R CB -0.465 29.812 30.300 -0.038 0.000 0.854 48 R HN 0.454 nan 8.270 nan 0.000 0.431 49 Q N 0.622 120.368 119.800 -0.089 0.000 2.077 49 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 49 Q C -0.917 174.967 176.000 -0.194 0.000 0.989 49 Q CA 1.813 57.546 55.803 -0.116 0.000 0.853 49 Q CB -1.112 27.568 28.738 -0.096 0.000 0.907 49 Q HN 0.334 nan 8.270 nan 0.000 0.418 50 P HA -0.101 nan 4.420 nan 0.000 0.234 50 P C 0.456 177.594 177.300 -0.269 0.000 1.167 50 P CA 1.060 63.911 63.100 -0.416 0.000 0.763 50 P CB 0.060 31.516 31.700 -0.407 0.000 0.835 51 L N -0.753 120.370 121.223 -0.168 0.000 2.416 51 L HA 0.123 4.463 4.340 -0.000 0.000 0.216 51 L C 2.152 178.964 176.870 -0.096 0.000 1.098 51 L CA 0.693 55.466 54.840 -0.113 0.000 0.840 51 L CB -0.660 41.355 42.059 -0.074 0.000 0.981 51 L HN -0.074 nan 8.230 nan 0.000 0.462 52 E N 0.417 120.555 120.200 -0.103 0.000 2.442 52 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 52 E C 2.052 178.604 176.600 -0.079 0.000 1.030 52 E CA 0.333 56.688 56.400 -0.076 0.000 0.869 52 E CB 0.243 29.903 29.700 -0.065 0.000 0.857 52 E HN 0.482 nan 8.360 nan 0.000 0.505 53 L N 0.463 121.613 121.223 -0.121 0.000 2.341 53 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 53 L C 1.711 178.537 176.870 -0.073 0.000 1.115 53 L CA 0.523 55.297 54.840 -0.109 0.000 0.820 53 L CB 0.222 42.161 42.059 -0.200 0.000 0.944 53 L HN 0.092 nan 8.230 nan 0.000 0.452 54 V N -4.161 115.709 119.914 -0.074 0.000 3.330 54 V HA 0.195 4.314 4.120 -0.000 0.000 0.309 54 V C -0.204 175.871 176.094 -0.031 0.000 1.481 54 V CA -0.121 62.152 62.300 -0.045 0.000 1.068 54 V CB -0.439 31.353 31.823 -0.052 0.000 0.935 54 V HN 0.531 nan 8.190 nan 0.000 0.453 55 D N 0.479 120.858 120.400 -0.035 0.000 2.812 55 D HA -0.266 4.374 4.640 -0.000 0.000 0.237 55 D C -0.006 176.282 176.300 -0.020 0.000 1.162 55 D CA 1.658 55.645 54.000 -0.022 0.000 0.740 55 D CB -1.748 39.046 40.800 -0.010 0.000 1.000 55 D HN 0.796 nan 8.370 nan 0.000 0.416 56 M N -2.979 116.601 119.600 -0.035 0.000 2.329 56 M HA 0.717 5.197 4.480 -0.000 0.000 0.224 56 M C 0.523 176.805 176.300 -0.030 0.000 0.781 56 M CA -0.831 54.446 55.300 -0.039 0.000 1.750 56 M CB 0.768 33.322 32.600 -0.076 0.000 1.181 56 M HN 0.247 nan 8.290 nan 0.000 0.876 57 V N 1.203 121.097 119.914 -0.034 0.000 5.508 57 V HA -0.178 3.942 4.120 -0.000 0.000 0.309 57 V C 0.070 176.155 176.094 -0.016 0.000 0.366 57 V CA 1.293 63.580 62.300 -0.022 0.000 0.731 57 V CB -2.790 29.025 31.823 -0.014 0.000 0.549 57 V HN 1.115 nan 8.190 nan 0.000 1.455 58 E N -0.647 119.540 120.200 -0.023 0.000 2.321 58 E HA 0.139 4.489 4.350 -0.000 0.000 0.158 58 E C -0.003 176.593 176.600 -0.008 0.000 0.877 58 E CA 0.294 56.690 56.400 -0.007 0.000 1.344 58 E CB 0.481 30.184 29.700 0.005 0.000 1.630 58 E HN 0.849 nan 8.360 nan 0.000 0.669 59 K N 0.844 121.210 120.400 -0.056 0.000 2.562 59 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 59 K C -0.683 175.718 176.600 -0.332 0.000 0.938 59 K CA -1.161 55.064 56.287 -0.104 0.000 0.840 59 K CB 2.204 34.715 32.500 0.019 0.000 1.390 59 K HN 0.022 nan 8.250 nan 0.000 0.428 60 L N 1.429 122.304 121.223 -0.580 0.000 2.826 60 L HA -0.145 4.195 4.340 -0.000 0.000 0.520 60 L C -1.302 175.428 176.870 -0.233 0.000 1.002 60 L CA 1.134 55.595 54.840 -0.631 0.000 1.275 60 L CB -0.242 41.223 42.059 -0.991 0.000 1.319 60 L HN 0.968 nan 8.230 nan 0.000 0.648 61 D N 5.731 126.077 120.400 -0.090 0.000 2.256 61 D HA 0.628 5.268 4.640 -0.000 0.000 0.240 61 D C -0.654 175.670 176.300 0.040 0.000 1.062 61 D CA -0.382 53.611 54.000 -0.012 0.000 0.832 61 D CB 0.957 41.768 40.800 0.018 0.000 1.135 61 D HN 0.649 nan 8.370 nan 0.000 0.484 62 L N 1.893 123.160 121.223 0.075 0.000 2.370 62 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 62 L C -0.940 176.079 176.870 0.249 0.000 1.002 62 L CA -1.149 53.788 54.840 0.162 0.000 0.818 62 L CB 1.985 44.109 42.059 0.109 0.000 1.325 62 L HN 0.305 nan 8.230 nan 0.000 0.418 63 Y N 2.796 123.229 120.300 0.222 0.000 2.335 63 Y HA 0.728 5.278 4.550 -0.000 0.000 0.323 63 Y C -0.639 175.471 175.900 0.350 0.000 1.224 63 Y CA -0.725 57.527 58.100 0.253 0.000 1.241 63 Y CB 1.416 39.997 38.460 0.203 0.000 1.235 63 Y HN 0.525 nan 8.280 nan 0.000 0.492 64 I N 3.645 124.104 120.570 -0.186 0.000 2.730 64 I HA 0.281 4.451 4.170 -0.000 0.000 0.298 64 I C -1.114 174.672 176.117 -0.551 0.000 1.089 64 I CA -0.818 60.327 61.300 -0.257 0.000 1.041 64 I CB 2.555 40.519 38.000 -0.060 0.000 1.235 64 I HN 0.615 nan 8.210 nan 0.000 0.423 65 T N 4.097 118.420 114.554 -0.386 0.000 3.135 65 T HA 0.248 4.598 4.350 -0.000 0.000 0.357 65 T C -0.639 173.994 174.700 -0.112 0.000 1.112 65 T CA -0.268 61.665 62.100 -0.278 0.000 1.290 65 T CB 1.215 69.942 68.868 -0.235 0.000 1.018 65 T HN 0.277 nan 8.240 nan 0.000 0.527 66 V N 3.885 123.790 119.914 -0.015 0.000 2.612 66 V HA 0.803 4.923 4.120 -0.000 0.000 0.301 66 V C -0.422 175.721 176.094 0.082 0.000 1.046 66 V CA -0.470 61.864 62.300 0.058 0.000 0.946 66 V CB 1.427 33.327 31.823 0.129 0.000 1.003 66 V HN 0.848 nan 8.190 nan 0.000 0.459 67 K N 4.188 124.626 120.400 0.064 0.000 2.372 67 K HA 0.962 5.282 4.320 -0.000 0.000 0.251 67 K C 0.084 176.718 176.600 0.057 0.000 1.055 67 K CA -0.271 56.049 56.287 0.055 0.000 0.879 67 K CB 1.597 34.111 32.500 0.025 0.000 1.384 67 K HN 1.591 nan 8.250 nan 0.000 0.465 68 G N -0.906 107.921 108.800 0.045 0.000 2.796 68 G HA2 0.241 4.201 3.960 -0.000 0.000 0.571 68 G HA3 0.241 4.201 3.960 -0.000 0.000 0.571 68 G C 0.462 175.385 174.900 0.038 0.000 1.370 68 G CA -0.124 44.995 45.100 0.033 0.000 0.856 68 G HN 1.658 nan 8.290 nan 0.000 0.538 69 G N -1.224 107.590 108.800 0.023 0.000 2.598 69 G HA2 0.333 4.293 3.960 -0.000 0.000 0.269 69 G HA3 0.333 4.293 3.960 -0.000 0.000 0.269 69 G C 1.533 176.447 174.900 0.023 0.000 1.289 69 G CA 1.474 46.584 45.100 0.018 0.000 0.926 69 G HN 2.484 nan 8.290 nan 0.000 0.567 70 G N -1.601 107.212 108.800 0.021 0.000 3.226 70 G HA2 0.555 4.515 3.960 -0.000 0.000 0.190 70 G HA3 0.555 4.515 3.960 -0.000 0.000 0.190 70 G C 1.345 176.274 174.900 0.047 0.000 1.988 70 G CA 1.259 46.374 45.100 0.026 0.000 0.859 70 G HN 1.248 nan 8.290 nan 0.000 0.631 71 I N -0.851 119.749 120.570 0.051 0.000 2.899 71 I HA 0.229 4.399 4.170 -0.000 0.000 0.257 71 I C 2.550 178.694 176.117 0.045 0.000 1.115 71 I CA 1.060 62.425 61.300 0.107 0.000 1.451 71 I CB -0.710 37.349 38.000 0.098 0.000 1.251 71 I HN 0.147 nan 8.210 nan 0.000 0.456 72 S N 1.547 117.225 115.700 -0.037 0.000 2.402 72 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 72 S C 2.122 176.673 174.600 -0.082 0.000 1.021 72 S CA 1.287 59.423 58.200 -0.107 0.000 0.974 72 S CB -0.970 62.185 63.200 -0.074 0.000 0.800 72 S HN 0.667 nan 8.310 nan 0.000 0.484 73 G N 0.958 109.741 108.800 -0.029 0.000 2.402 73 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 73 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 73 G C 1.252 176.154 174.900 0.002 0.000 1.162 73 G CA 0.756 45.847 45.100 -0.015 0.000 0.777 73 G HN 0.465 nan 8.290 nan 0.000 0.539 74 Q N 0.151 119.977 119.800 0.043 0.000 1.985 74 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 74 Q C 2.880 178.944 176.000 0.106 0.000 0.996 74 Q CA 2.103 57.972 55.803 0.109 0.000 0.851 74 Q CB -0.414 28.431 28.738 0.177 0.000 0.921 74 Q HN 0.398 nan 8.270 nan 0.000 0.418 75 A N 0.119 122.918 122.820 -0.035 0.000 1.986 75 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 75 A C 2.180 179.678 177.584 -0.144 0.000 1.171 75 A CA 1.785 53.632 52.037 -0.316 0.000 0.640 75 A CB -1.351 17.125 19.000 -0.875 0.000 0.811 75 A HN 0.644 nan 8.150 nan 0.000 0.451 76 G N -0.647 108.106 108.800 -0.079 0.000 2.418 76 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 76 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 76 G C 1.676 176.596 174.900 0.033 0.000 1.158 76 G CA 1.310 46.401 45.100 -0.015 0.000 0.771 76 G HN 0.856 nan 8.290 nan 0.000 0.545 77 A N 0.400 123.234 122.820 0.024 0.000 2.066 77 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 77 A C 2.333 179.959 177.584 0.069 0.000 1.157 77 A CA 0.793 52.850 52.037 0.034 0.000 0.670 77 A CB -0.241 18.781 19.000 0.038 0.000 0.804 77 A HN 0.394 nan 8.150 nan 0.000 0.453 78 I N -0.632 119.979 120.570 0.069 0.000 2.226 78 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 78 I C 2.582 178.724 176.117 0.041 0.000 1.100 78 I CA 1.185 62.523 61.300 0.062 0.000 1.374 78 I CB -0.365 37.681 38.000 0.078 0.000 1.057 78 I HN 0.293 nan 8.210 nan 0.000 0.413 79 R N -0.125 120.411 120.500 0.059 0.000 2.152 79 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 79 R C 1.437 177.804 176.300 0.113 0.000 1.117 79 R CA 1.168 57.280 56.100 0.019 0.000 0.981 79 R CB -0.431 29.936 30.300 0.113 0.000 0.870 79 R HN 0.456 nan 8.270 nan 0.000 0.451 80 H N -1.456 117.664 119.070 0.083 0.000 2.529 80 H HA 0.175 4.731 4.556 -0.000 0.000 0.277 80 H C 0.978 176.273 175.328 -0.056 0.000 1.004 80 H CA 0.308 56.405 56.048 0.083 0.000 1.167 80 H CB 0.840 30.646 29.762 0.074 0.000 1.445 80 H HN 0.234 nan 8.280 nan 0.000 0.554 81 G N -0.462 108.352 108.800 0.023 0.000 4.250 81 G HA2 0.250 4.210 3.960 -0.000 0.000 0.295 81 G HA3 0.250 4.210 3.960 -0.000 0.000 0.295 81 G C 0.215 175.065 174.900 -0.084 0.000 1.081 81 G CA -0.046 45.002 45.100 -0.085 0.000 0.854 81 G HN 0.152 nan 8.290 nan 0.000 0.524 82 I N -0.306 120.212 120.570 -0.087 0.000 3.888 82 I HA -0.000 4.170 4.170 -0.000 0.000 0.268 82 I C 2.640 178.695 176.117 -0.103 0.000 1.118 82 I CA 1.487 62.730 61.300 -0.095 0.000 1.352 82 I CB -0.386 37.545 38.000 -0.114 0.000 1.742 82 I HN 0.169 nan 8.210 nan 0.000 0.415 83 T N -0.236 114.241 114.554 -0.128 0.000 2.746 83 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 83 T C 1.834 176.499 174.700 -0.057 0.000 1.039 83 T CA 1.396 63.431 62.100 -0.108 0.000 1.142 83 T CB -0.165 68.632 68.868 -0.118 0.000 0.866 83 T HN 0.155 nan 8.240 nan 0.000 0.444 84 R N 0.247 120.703 120.500 -0.074 0.000 2.432 84 R HA 0.555 4.895 4.340 -0.000 0.000 0.260 84 R C 2.233 178.453 176.300 -0.133 0.000 0.935 84 R CA 0.399 56.448 56.100 -0.084 0.000 1.080 84 R CB -0.110 30.129 30.300 -0.101 0.000 1.155 84 R HN 0.450 nan 8.270 nan 0.000 0.531 85 A N 0.489 123.238 122.820 -0.117 0.000 1.929 85 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 85 A C 0.831 178.438 177.584 0.039 0.000 1.176 85 A CA 0.776 52.762 52.037 -0.085 0.000 0.628 85 A CB 0.107 19.061 19.000 -0.077 0.000 0.816 85 A HN 0.202 nan 8.150 nan 0.000 0.444 86 L N 0.846 122.096 121.223 0.045 0.000 2.657 86 L HA 0.282 4.622 4.340 -0.000 0.000 0.239 86 L C 1.121 178.066 176.870 0.125 0.000 1.215 86 L CA 0.179 55.109 54.840 0.151 0.000 1.161 86 L CB 0.401 42.505 42.059 0.075 0.000 1.436 86 L HN 0.597 nan 8.230 nan 0.000 0.414 87 M N -0.921 118.756 119.600 0.129 0.000 2.419 87 M HA 0.312 4.792 4.480 -0.000 0.000 0.252 87 M C 0.273 176.642 176.300 0.116 0.000 1.143 87 M CA 0.483 55.845 55.300 0.103 0.000 0.985 87 M CB 0.115 32.771 32.600 0.093 0.000 1.489 87 M HN 0.450 nan 8.290 nan 0.000 0.484 88 E N -1.439 118.836 120.200 0.125 0.000 2.594 88 E HA 0.073 4.423 4.350 -0.000 0.000 0.173 88 E C -0.348 176.176 176.600 -0.126 0.000 0.905 88 E CA -0.276 56.127 56.400 0.005 0.000 1.344 88 E CB -0.318 29.373 29.700 -0.016 0.000 1.156 88 E HN 0.520 nan 8.360 nan 0.000 0.578 89 Y N 1.070 121.389 120.300 0.032 0.000 2.500 89 Y HA 0.389 4.939 4.550 -0.000 0.000 0.246 89 Y C -0.031 175.877 175.900 0.014 0.000 1.146 89 Y CA -0.306 57.808 58.100 0.023 0.000 1.230 89 Y CB 1.059 39.531 38.460 0.021 0.000 1.214 89 Y HN -0.036 nan 8.280 nan 0.000 0.526 90 D N -0.417 120.072 120.400 0.148 0.000 2.857 90 D HA 0.298 4.938 4.640 -0.000 0.000 0.227 90 D C -0.444 175.890 176.300 0.056 0.000 1.192 90 D CA -0.162 53.889 54.000 0.084 0.000 0.857 90 D CB 2.280 43.119 40.800 0.064 0.000 1.645 90 D HN -0.028 nan 8.370 nan 0.000 0.482 91 E N -0.614 119.608 120.200 0.037 0.000 2.835 91 E HA 0.076 4.426 4.350 -0.000 0.000 0.183 91 E C 0.108 176.720 176.600 0.020 0.000 0.934 91 E CA 0.041 56.456 56.400 0.025 0.000 1.324 91 E CB 0.506 30.215 29.700 0.015 0.000 1.038 91 E HN 0.305 nan 8.360 nan 0.000 0.481 92 S N -1.611 114.102 115.700 0.021 0.000 2.702 92 S HA 0.173 4.643 4.470 -0.000 0.000 0.257 92 S C 0.891 175.501 174.600 0.016 0.000 0.981 92 S CA -0.346 57.864 58.200 0.016 0.000 1.414 92 S CB -0.197 63.011 63.200 0.014 0.000 1.239 92 S HN 0.112 nan 8.310 nan 0.000 0.676 93 L N 1.035 122.270 121.223 0.020 0.000 2.640 93 L HA 0.370 4.710 4.340 -0.000 0.000 0.230 93 L C 2.279 179.161 176.870 0.020 0.000 1.123 93 L CA -0.408 54.444 54.840 0.019 0.000 0.900 93 L CB -0.090 41.980 42.059 0.018 0.000 1.146 93 L HN 0.090 nan 8.230 nan 0.000 0.484 94 R N 0.436 120.948 120.500 0.021 0.000 2.097 94 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 94 R C 2.275 178.585 176.300 0.016 0.000 1.135 94 R CA 1.652 57.764 56.100 0.021 0.000 0.934 94 R CB -1.272 29.041 30.300 0.022 0.000 0.846 94 R HN 0.215 nan 8.270 nan 0.000 0.431 95 S N 1.594 117.302 115.700 0.013 0.000 2.374 95 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 95 S C 1.241 175.846 174.600 0.008 0.000 1.037 95 S CA 1.606 59.811 58.200 0.008 0.000 1.024 95 S CB -0.182 63.022 63.200 0.007 0.000 0.861 95 S HN 0.431 nan 8.310 nan 0.000 0.456 96 E N 0.372 120.580 120.200 0.013 0.000 2.416 96 E HA 0.258 4.608 4.350 -0.000 0.000 0.189 96 E C 0.939 177.560 176.600 0.035 0.000 1.091 96 E CA 0.114 56.526 56.400 0.019 0.000 0.889 96 E CB 0.005 29.717 29.700 0.020 0.000 1.015 96 E HN 0.405 nan 8.360 nan 0.000 0.479 97 L N -1.147 120.096 121.223 0.034 0.000 2.953 97 L HA 0.259 4.599 4.340 -0.000 0.000 0.258 97 L C 2.055 178.941 176.870 0.026 0.000 1.100 97 L CA -0.041 54.839 54.840 0.066 0.000 0.971 97 L CB 0.358 42.447 42.059 0.051 0.000 1.474 97 L HN 0.005 nan 8.230 nan 0.000 0.540 98 R N 0.844 121.340 120.500 -0.008 0.000 2.112 98 R HA -0.002 4.338 4.340 -0.000 0.000 0.216 98 R C 1.652 177.919 176.300 -0.054 0.000 1.080 98 R CA 0.802 56.879 56.100 -0.038 0.000 0.996 98 R CB 0.280 30.571 30.300 -0.016 0.000 0.902 98 R HN 0.122 nan 8.270 nan 0.000 0.449 99 K N -0.185 120.197 120.400 -0.030 0.000 2.486 99 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 99 K C 1.291 177.869 176.600 -0.037 0.000 1.033 99 K CA 0.743 57.010 56.287 -0.033 0.000 1.004 99 K CB 0.435 32.927 32.500 -0.014 0.000 0.798 99 K HN 0.148 nan 8.250 nan 0.000 0.495 100 A N 0.345 123.154 122.820 -0.018 0.000 2.308 100 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 100 A C 1.401 178.789 177.584 -0.327 0.000 1.216 100 A CA 0.555 52.593 52.037 0.001 0.000 0.864 100 A CB -0.052 19.102 19.000 0.257 0.000 0.902 100 A HN 0.334 nan 8.150 nan 0.000 0.499 101 G N -1.725 106.872 108.800 -0.340 0.000 2.159 101 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 101 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 101 G C 0.330 174.769 174.900 -0.769 0.000 0.977 101 G CA 0.522 45.331 45.100 -0.485 0.000 0.652 101 G HN 0.494 nan 8.290 nan 0.000 0.531 102 F N -0.342 119.361 119.950 -0.412 0.000 2.727 102 F HA 0.451 4.978 4.527 -0.000 0.000 0.302 102 F C 1.915 177.237 175.800 -0.796 0.000 1.097 102 F CA 0.574 57.972 58.000 -1.004 0.000 1.330 102 F CB 0.735 39.400 39.000 -0.558 0.000 1.084 102 F HN 0.149 nan 8.300 nan 0.000 0.578 103 V N -2.102 117.666 119.914 -0.242 0.000 3.371 103 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 103 V C 0.878 176.960 176.094 -0.020 0.000 1.303 103 V CA 0.389 62.645 62.300 -0.074 0.000 1.156 103 V CB 0.267 32.072 31.823 -0.031 0.000 0.929 103 V HN -0.007 nan 8.190 nan 0.000 0.459 104 T N 3.385 117.908 114.554 -0.051 0.000 2.829 104 T HA 0.113 4.463 4.350 -0.000 0.000 0.293 104 T C 0.186 174.935 174.700 0.082 0.000 0.970 104 T CA 0.574 62.670 62.100 -0.007 0.000 1.168 104 T CB 0.047 68.890 68.868 -0.041 0.000 0.911 104 T HN 0.036 nan 8.240 nan 0.000 0.535 105 R N 3.978 124.527 120.500 0.081 0.000 2.275 105 R HA 0.187 4.527 4.340 -0.000 0.000 0.326 105 R C -0.160 176.163 176.300 0.037 0.000 0.973 105 R CA -0.652 55.510 56.100 0.102 0.000 0.854 105 R CB 0.388 30.741 30.300 0.088 0.000 1.156 105 R HN 0.686 nan 8.270 nan 0.000 0.487 106 D N 1.883 122.295 120.400 0.019 0.000 2.312 106 D HA 0.138 4.778 4.640 -0.000 0.000 0.244 106 D C 0.299 176.585 176.300 -0.024 0.000 1.328 106 D CA 0.110 54.102 54.000 -0.014 0.000 0.965 106 D CB 0.732 41.510 40.800 -0.036 0.000 1.140 106 D HN 0.532 nan 8.370 nan 0.000 0.523 107 A N -0.023 122.781 122.820 -0.027 0.000 2.554 107 A HA 0.071 4.391 4.320 -0.000 0.000 0.203 107 A C -0.046 177.524 177.584 -0.023 0.000 1.559 107 A CA -0.421 51.602 52.037 -0.023 0.000 1.389 107 A CB -0.099 18.892 19.000 -0.015 0.000 1.071 107 A HN 0.297 nan 8.150 nan 0.000 0.521 108 R N 1.238 121.722 120.500 -0.028 0.000 2.308 108 R HA 0.406 4.746 4.340 -0.000 0.000 0.325 108 R C -0.568 175.716 176.300 -0.025 0.000 1.161 108 R CA 0.325 56.410 56.100 -0.025 0.000 1.022 108 R CB 0.356 30.641 30.300 -0.026 0.000 1.091 108 R HN 0.575 nan 8.270 nan 0.000 0.497 109 Q N 1.062 120.850 119.800 -0.021 0.000 2.387 109 Q HA 0.301 4.641 4.340 -0.000 0.000 0.273 109 Q C -0.263 175.727 176.000 -0.016 0.000 1.089 109 Q CA -1.061 54.730 55.803 -0.020 0.000 0.824 109 Q CB 2.774 31.502 28.738 -0.018 0.000 1.367 109 Q HN 0.398 nan 8.270 nan 0.000 0.443 110 V N -0.891 119.015 119.914 -0.015 0.000 2.928 110 V HA 0.030 4.150 4.120 -0.000 0.000 0.307 110 V C -0.363 175.725 176.094 -0.010 0.000 1.105 110 V CA 0.094 62.387 62.300 -0.012 0.000 1.223 110 V CB 0.142 31.958 31.823 -0.011 0.000 0.930 110 V HN 0.729 nan 8.190 nan 0.000 0.499 111 E N 3.821 124.016 120.200 -0.009 0.000 2.141 111 E HA 0.391 4.741 4.350 -0.000 0.000 0.259 111 E C -0.122 176.475 176.600 -0.005 0.000 0.883 111 E CA -0.805 55.591 56.400 -0.007 0.000 0.744 111 E CB 1.284 30.980 29.700 -0.007 0.000 1.150 111 E HN 0.872 nan 8.360 nan 0.000 0.420 112 R N 1.718 122.216 120.500 -0.004 0.000 2.829 112 R HA -0.064 4.276 4.340 -0.000 0.000 0.267 112 R C 0.176 176.475 176.300 -0.002 0.000 0.985 112 R CA -0.104 55.994 56.100 -0.003 0.000 1.128 112 R CB 0.462 30.760 30.300 -0.002 0.000 1.010 112 R HN 0.261 nan 8.270 nan 0.000 0.449 113 K N 1.584 121.983 120.400 -0.002 0.000 2.402 113 K HA -0.009 4.311 4.320 -0.000 0.000 0.285 113 K C -0.610 175.991 176.600 0.001 0.000 1.054 113 K CA -0.058 56.228 56.287 -0.001 0.000 1.001 113 K CB 0.522 33.021 32.500 -0.001 0.000 0.946 113 K HN 0.325 nan 8.250 nan 0.000 0.473 114 K N 3.076 123.477 120.400 0.002 0.000 2.174 114 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 114 K C -0.108 176.496 176.600 0.007 0.000 1.015 114 K CA -0.604 55.686 56.287 0.005 0.000 0.933 114 K CB 1.306 33.810 32.500 0.007 0.000 1.025 114 K HN 0.498 nan 8.250 nan 0.000 0.463 115 V N -0.931 118.988 119.914 0.008 0.000 2.673 115 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 115 V C 1.275 177.378 176.094 0.015 0.000 1.046 115 V CA 0.386 62.692 62.300 0.010 0.000 1.126 115 V CB -0.083 31.745 31.823 0.009 0.000 0.934 115 V HN 0.992 nan 8.190 nan 0.000 0.487 116 G N 2.657 111.468 108.800 0.017 0.000 2.184 116 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.264 116 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.264 116 G C -0.451 174.467 174.900 0.030 0.000 0.975 116 G CA 0.544 45.659 45.100 0.025 0.000 0.642 116 G HN 0.875 nan 8.290 nan 0.000 0.536 117 L N -1.657 119.578 121.223 0.020 0.000 2.333 117 L HA 0.733 5.073 4.340 -0.000 0.000 0.263 117 L C 1.182 178.056 176.870 0.007 0.000 1.014 117 L CA -0.874 53.975 54.840 0.015 0.000 0.820 117 L CB 1.746 43.811 42.059 0.010 0.000 1.352 117 L HN 0.041 nan 8.230 nan 0.000 0.421 118 R N 0.271 120.771 120.500 0.000 0.000 2.432 118 R HA 0.348 4.688 4.340 -0.000 0.000 0.260 118 R C -0.305 175.991 176.300 -0.007 0.000 0.935 118 R CA -0.007 56.091 56.100 -0.003 0.000 1.080 118 R CB 0.525 30.821 30.300 -0.006 0.000 1.155 118 R HN 0.399 nan 8.270 nan 0.000 0.531 119 K N -1.563 118.832 120.400 -0.007 0.000 2.466 119 K HA 0.420 4.740 4.320 -0.000 0.000 0.277 119 K C 0.076 176.672 176.600 -0.007 0.000 1.039 119 K CA -0.289 55.992 56.287 -0.009 0.000 0.904 119 K CB 1.439 33.930 32.500 -0.015 0.000 1.506 119 K HN -0.108 nan 8.250 nan 0.000 0.441 120 A N 0.794 123.609 122.820 -0.008 0.000 1.940 120 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 120 A C 0.994 178.574 177.584 -0.006 0.000 1.176 120 A CA 1.799 53.832 52.037 -0.007 0.000 0.631 120 A CB -0.117 18.878 19.000 -0.008 0.000 0.814 120 A HN 0.578 nan 8.150 nan 0.000 0.446 121 R N -1.730 118.765 120.500 -0.009 0.000 2.986 121 R HA 0.314 4.654 4.340 -0.000 0.000 0.193 121 R C -0.991 175.300 176.300 -0.015 0.000 1.533 121 R CA -0.155 55.940 56.100 -0.008 0.000 1.112 121 R CB 0.053 30.349 30.300 -0.007 0.000 1.546 121 R HN 0.442 nan 8.270 nan 0.000 0.605 122 R N 1.553 122.041 120.500 -0.020 0.000 2.668 122 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 122 R C -1.210 175.064 176.300 -0.043 0.000 1.019 122 R CA -0.764 55.315 56.100 -0.036 0.000 0.894 122 R CB 1.630 31.906 30.300 -0.041 0.000 1.228 122 R HN 0.300 nan 8.270 nan 0.000 0.460 123 R N 2.673 123.127 120.500 -0.077 0.000 2.732 123 R HA 0.465 4.805 4.340 -0.000 0.000 0.278 123 R C -2.116 174.069 176.300 -0.192 0.000 0.976 123 R CA -1.849 54.185 56.100 -0.109 0.000 0.963 123 R CB 1.125 31.344 30.300 -0.134 0.000 1.150 123 R HN 0.479 nan 8.270 nan 0.000 0.478 124 P HA -0.089 nan 4.420 nan 0.000 0.272 124 P C -0.621 176.433 177.300 -0.409 0.000 1.243 124 P CA -0.111 62.861 63.100 -0.214 0.000 0.803 124 P CB 0.452 32.099 31.700 -0.088 0.000 0.974 125 Q N 0.118 119.771 119.800 -0.244 0.000 2.361 125 Q HA 0.165 4.505 4.340 -0.000 0.000 0.276 125 Q C -0.495 175.413 176.000 -0.155 0.000 1.022 125 Q CA 0.898 56.577 55.803 -0.206 0.000 0.898 125 Q CB -0.048 28.651 28.738 -0.065 0.000 1.246 125 Q HN 0.279 nan 8.270 nan 0.000 0.410 126 F N -0.479 119.470 119.950 -0.001 0.000 2.556 126 F HA 0.324 4.851 4.527 -0.000 0.000 0.327 126 F C 0.822 176.621 175.800 -0.001 0.000 1.059 126 F CA -1.190 56.810 58.000 -0.001 0.000 0.953 126 F CB 1.685 40.684 39.000 -0.001 0.000 1.227 126 F HN 0.495 nan 8.300 nan 0.000 0.478 127 S N -0.846 114.992 115.700 0.230 0.000 3.093 127 S HA 0.236 4.706 4.470 -0.000 0.000 0.251 127 S C -0.335 174.305 174.600 0.066 0.000 0.905 127 S CA -0.578 57.689 58.200 0.112 0.000 1.124 127 S CB -0.508 62.740 63.200 0.079 0.000 1.124 127 S HN 0.772 nan 8.310 nan 0.000 0.574 128 K N 0.168 120.597 120.400 0.048 0.000 2.722 128 K HA 0.329 4.649 4.320 -0.000 0.000 0.174 128 K C -0.364 176.203 176.600 -0.055 0.000 1.173 128 K CA -0.716 55.561 56.287 -0.016 0.000 1.143 128 K CB 0.453 32.929 32.500 -0.040 0.000 0.850 128 K HN -0.006 nan 8.250 nan 0.000 0.477 129 R N 0.000 120.494 120.500 -0.010 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 129 R CB 0.000 30.323 30.300 0.038 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535