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 1nn4_1_B DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLTPRG SQMKKIAFGC DHVGFILKHE IVAHLVERGV EVIDKGTWSS DATA SEQUENCE ERTDYPHYAS QVALAVAGGE VDGGILICGT GVGISIAANK FAGIRAVVCS DATA SEQUENCE EPYSAQLSRQ HNDTNVLAFG SRVVGLELAK MIVDAWLGAQ YEGGRHQQRV DATA SEQUENCE EAITAIEQ 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.065 175.328 -0.438 0.000 0.993 -11 H CA 0.000 55.925 56.048 -0.205 0.000 1.023 -11 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 -10 H N -0.251 118.923 119.070 0.173 0.000 2.750 -10 H HA 0.134 4.694 4.556 0.007 0.000 0.239 -10 H C 0.994 176.355 175.328 0.056 0.000 1.210 -10 H CA 0.467 56.565 56.048 0.084 0.000 0.936 -10 H CB 0.693 30.490 29.762 0.058 0.000 2.074 -10 H HN 0.423 nan 8.280 nan 0.000 0.622 -9 S N -0.657 115.112 115.700 0.115 0.000 2.593 -9 S HA 0.008 4.482 4.470 0.006 0.000 0.217 -9 S C 1.009 175.606 174.600 -0.005 0.000 0.966 -9 S CA -0.128 58.090 58.200 0.029 0.000 0.914 -9 S CB -0.119 63.038 63.200 -0.071 0.000 0.776 -9 S HN 0.341 nan 8.310 nan 0.000 0.523 -8 S N 0.446 116.149 115.700 0.006 0.000 2.585 -8 S HA 0.562 5.036 4.470 0.006 0.000 0.273 -8 S C 1.198 175.804 174.600 0.011 0.000 1.339 -8 S CA -0.206 57.992 58.200 -0.003 0.000 1.028 -8 S CB 1.090 64.291 63.200 0.002 0.000 0.906 -8 S HN 0.342 nan 8.310 nan 0.000 0.528 -7 G N 0.257 109.059 108.800 0.003 0.000 2.662 -7 G HA2 0.269 4.232 3.960 0.006 0.000 0.212 -7 G HA3 0.269 4.232 3.960 0.006 0.000 0.212 -7 G C -0.127 174.781 174.900 0.013 0.000 1.141 -7 G CA 0.037 45.142 45.100 0.008 0.000 0.797 -7 G HN 0.517 nan 8.290 nan 0.000 0.531 -6 L N 1.792 123.022 121.223 0.012 0.000 2.349 -6 L HA 0.461 4.805 4.340 0.006 0.000 0.278 -6 L C -0.456 176.426 176.870 0.020 0.000 0.996 -6 L CA -0.394 54.456 54.840 0.017 0.000 0.825 -6 L CB 1.951 44.019 42.059 0.015 0.000 1.243 -6 L HN -0.167 nan 8.230 nan 0.000 0.412 -5 T N 4.691 119.259 114.554 0.024 0.000 2.743 -5 T HA 0.491 4.845 4.350 0.006 0.000 0.293 -5 T C -2.250 172.465 174.700 0.024 0.000 0.945 -5 T CA -0.955 61.161 62.100 0.027 0.000 1.030 -5 T CB 0.655 69.543 68.868 0.033 0.000 0.912 -5 T HN 0.302 nan 8.240 nan 0.000 0.483 -4 P HA 0.306 nan 4.420 nan 0.000 0.282 -4 P C 0.196 177.506 177.300 0.017 0.000 1.274 -4 P CA -0.546 62.571 63.100 0.027 0.000 0.770 -4 P CB 0.588 32.314 31.700 0.043 0.000 0.867 -3 R N 1.592 122.097 120.500 0.009 0.000 2.694 -3 R HA 0.323 4.667 4.340 0.006 0.000 0.268 -3 R C 1.071 177.367 176.300 -0.007 0.000 1.061 -3 R CA -0.135 55.965 56.100 -0.001 0.000 1.133 -3 R CB 0.381 30.675 30.300 -0.010 0.000 1.020 -3 R HN 0.602 nan 8.270 nan 0.000 0.475 -2 G N 0.703 109.497 108.800 -0.011 0.000 2.562 -2 G HA2 -0.093 3.871 3.960 0.006 0.000 0.233 -2 G HA3 -0.093 3.871 3.960 0.006 0.000 0.233 -2 G C -0.037 174.846 174.900 -0.028 0.000 1.266 -2 G CA -0.309 44.780 45.100 -0.018 0.000 0.852 -2 G HN 0.463 nan 8.290 nan 0.000 0.581 -1 S N 0.012 115.692 115.700 -0.033 0.000 2.537 -1 S HA 0.031 4.505 4.470 0.006 0.000 0.286 -1 S C 0.913 175.481 174.600 -0.054 0.000 1.299 -1 S CA -0.128 58.047 58.200 -0.042 0.000 1.067 -1 S CB 0.778 63.957 63.200 -0.035 0.000 0.864 -1 S HN 0.594 nan 8.310 nan 0.000 0.494 0 Q N 4.025 123.775 119.800 -0.083 0.000 2.237 0 Q HA 0.309 4.653 4.340 0.006 0.000 0.252 0 Q C -1.053 174.884 176.000 -0.104 0.000 0.877 0 Q CA 0.210 55.960 55.803 -0.089 0.000 1.011 0 Q CB 0.042 28.716 28.738 -0.106 0.000 1.118 0 Q HN 0.718 nan 8.270 nan 0.000 0.458 1 M N -0.072 119.479 119.600 -0.083 0.000 2.255 1 M HA 0.277 4.761 4.480 0.006 0.000 0.275 1 M C 0.269 176.554 176.300 -0.025 0.000 1.050 1 M CA -0.283 54.978 55.300 -0.066 0.000 0.978 1 M CB 2.092 34.638 32.600 -0.090 0.000 1.761 1 M HN -0.210 nan 8.290 nan 0.000 0.479 2 K N 1.420 121.813 120.400 -0.013 0.000 2.186 2 K HA 0.045 4.369 4.320 0.006 0.000 0.202 2 K C 0.217 176.826 176.600 0.015 0.000 1.052 2 K CA 0.884 57.170 56.287 -0.002 0.000 0.965 2 K CB 0.424 32.923 32.500 -0.002 0.000 0.746 2 K HN 0.597 nan 8.250 nan 0.000 0.457 3 K N 1.092 121.507 120.400 0.025 0.000 2.513 3 K HA 0.306 4.630 4.320 0.006 0.000 0.251 3 K C -0.923 175.717 176.600 0.068 0.000 0.939 3 K CA -0.910 55.404 56.287 0.045 0.000 0.793 3 K CB 1.580 34.104 32.500 0.039 0.000 1.241 3 K HN -0.124 nan 8.250 nan 0.000 0.431 4 I N -0.585 120.045 120.570 0.099 0.000 2.785 4 I HA 0.726 4.900 4.170 0.006 0.000 0.302 4 I C -0.911 175.286 176.117 0.134 0.000 1.069 4 I CA -1.124 60.257 61.300 0.135 0.000 1.045 4 I CB 1.356 39.483 38.000 0.211 0.000 1.236 4 I HN 0.812 nan 8.210 nan 0.000 0.429 5 A N 5.061 127.949 122.820 0.114 0.000 2.289 5 A HA 0.619 4.943 4.320 0.006 0.000 0.298 5 A C -1.057 176.601 177.584 0.124 0.000 1.208 5 A CA -0.343 51.755 52.037 0.102 0.000 0.845 5 A CB 0.106 19.130 19.000 0.039 0.000 1.125 5 A HN 0.669 nan 8.150 nan 0.000 0.517 6 F N 2.630 122.580 119.950 0.001 0.000 2.443 6 F HA 0.683 5.213 4.527 0.005 0.000 0.335 6 F C 0.383 176.141 175.800 -0.069 0.000 1.104 6 F CA -0.166 57.814 58.000 -0.034 0.000 1.013 6 F CB 1.695 40.682 39.000 -0.022 0.000 1.136 6 F HN 0.662 nan 8.300 nan 0.000 0.470 7 G N 3.709 111.916 108.800 -0.989 0.000 2.701 7 G HA2 0.585 4.549 3.960 0.006 0.000 0.300 7 G HA3 0.585 4.549 3.960 0.006 0.000 0.300 7 G C -1.825 172.479 174.900 -0.993 0.000 1.410 7 G CA -0.604 44.067 45.100 -0.715 0.000 1.014 7 G HN 1.180 nan 8.290 nan 0.000 0.509 8 C N 0.624 119.494 119.300 -0.716 0.000 3.241 8 C HA 0.850 5.314 4.460 0.006 0.000 0.312 8 C C -0.452 174.202 174.990 -0.561 0.000 1.350 8 C CA -0.935 57.747 59.018 -0.560 0.000 1.415 8 C CB 1.396 28.929 27.740 -0.345 0.000 1.770 8 C HN 0.695 nan 8.230 nan 0.000 0.466 9 D N -0.668 119.517 120.400 -0.357 0.000 2.478 9 D HA 0.330 4.974 4.640 0.006 0.000 0.269 9 D C 1.594 177.811 176.300 -0.139 0.000 1.232 9 D CA -0.046 53.806 54.000 -0.247 0.000 1.059 9 D CB 0.586 41.295 40.800 -0.152 0.000 1.104 9 D HN 0.824 nan 8.370 nan 0.000 0.566 10 H N -0.490 118.516 119.070 -0.107 0.000 2.502 10 H HA -0.020 4.538 4.556 0.004 0.000 0.283 10 H C 1.647 176.993 175.328 0.030 0.000 1.015 10 H CA 1.466 57.477 56.048 -0.062 0.000 1.298 10 H CB -0.700 29.024 29.762 -0.065 0.000 1.411 10 H HN 0.171 nan 8.280 nan 0.000 0.556 11 V N -0.886 118.758 119.914 -0.451 0.000 2.599 11 V HA 0.231 4.355 4.120 0.006 0.000 0.245 11 V C 2.745 178.757 176.094 -0.136 0.000 1.046 11 V CA 1.014 63.152 62.300 -0.269 0.000 1.065 11 V CB -1.055 30.568 31.823 -0.334 0.000 0.703 11 V HN 0.422 nan 8.190 nan 0.000 0.464 12 G N -0.405 108.294 108.800 -0.167 0.000 2.448 12 G HA2 -0.273 3.691 3.960 0.006 0.000 0.219 12 G HA3 -0.273 3.691 3.960 0.006 0.000 0.219 12 G C 1.467 176.323 174.900 -0.073 0.000 1.127 12 G CA 0.837 45.844 45.100 -0.156 0.000 0.766 12 G HN 0.534 nan 8.290 nan 0.000 0.552 13 F N 1.381 121.230 119.950 -0.169 0.000 2.236 13 F HA -0.116 4.415 4.527 0.006 0.000 0.302 13 F C 2.330 178.039 175.800 -0.152 0.000 1.073 13 F CA 0.969 58.879 58.000 -0.149 0.000 1.336 13 F CB -0.021 38.898 39.000 -0.134 0.000 1.040 13 F HN 0.122 nan 8.300 nan 0.000 0.507 14 I N -0.050 120.435 120.570 -0.142 0.000 2.248 14 I HA -0.336 3.837 4.170 0.006 0.000 0.248 14 I C 1.902 177.879 176.117 -0.233 0.000 1.107 14 I CA 1.360 62.556 61.300 -0.173 0.000 1.373 14 I CB -0.403 37.560 38.000 -0.061 0.000 1.055 14 I HN 0.219 nan 8.210 nan 0.000 0.418 15 L N -0.243 120.871 121.223 -0.180 0.000 2.616 15 L HA 0.035 4.379 4.340 0.006 0.000 0.229 15 L C 2.282 179.064 176.870 -0.147 0.000 1.110 15 L CA 0.038 54.815 54.840 -0.106 0.000 0.884 15 L CB -0.221 41.864 42.059 0.043 0.000 1.115 15 L HN 0.139 nan 8.230 nan 0.000 0.481 16 K N 0.328 120.562 120.400 -0.278 0.000 2.015 16 K HA -0.278 4.046 4.320 0.006 0.000 0.216 16 K C 2.093 178.489 176.600 -0.341 0.000 1.052 16 K CA 1.983 58.072 56.287 -0.330 0.000 0.937 16 K CB -0.053 32.191 32.500 -0.427 0.000 0.719 16 K HN 0.286 nan 8.250 nan 0.000 0.446 17 H N 0.536 119.403 119.070 -0.339 0.000 2.319 17 H HA -0.102 4.458 4.556 0.007 0.000 0.299 17 H C 2.113 177.345 175.328 -0.161 0.000 1.092 17 H CA 1.917 57.825 56.048 -0.232 0.000 1.302 17 H CB -0.392 29.257 29.762 -0.189 0.000 1.373 17 H HN 0.471 nan 8.280 nan 0.000 0.497 18 E N -0.288 119.910 120.200 -0.003 0.000 2.072 18 E HA -0.103 4.251 4.350 0.006 0.000 0.191 18 E C 2.187 178.793 176.600 0.009 0.000 0.985 18 E CA 0.708 57.107 56.400 -0.002 0.000 0.801 18 E CB -0.026 29.664 29.700 -0.016 0.000 0.750 18 E HN 0.165 nan 8.360 nan 0.000 0.452 19 I N 0.419 120.984 120.570 -0.008 0.000 2.179 19 I HA -0.224 3.950 4.170 0.006 0.000 0.242 19 I C 2.180 178.296 176.117 -0.002 0.000 1.088 19 I CA 0.948 62.281 61.300 0.055 0.000 1.357 19 I CB -0.342 37.743 38.000 0.142 0.000 1.051 19 I HN -0.041 nan 8.210 nan 0.000 0.409 20 V N 0.656 120.461 119.914 -0.182 0.000 2.407 20 V HA -0.288 3.836 4.120 0.006 0.000 0.248 20 V C 2.624 178.676 176.094 -0.071 0.000 1.055 20 V CA 1.718 63.892 62.300 -0.211 0.000 1.049 20 V CB -1.331 30.295 31.823 -0.329 0.000 0.662 20 V HN 0.497 nan 8.190 nan 0.000 0.455 21 A N -0.500 122.302 122.820 -0.030 0.000 1.898 21 A HA -0.275 4.049 4.320 0.006 0.000 0.216 21 A C 2.121 179.729 177.584 0.040 0.000 1.181 21 A CA 2.125 54.163 52.037 0.001 0.000 0.620 21 A CB -0.779 18.227 19.000 0.010 0.000 0.819 21 A HN 0.702 nan 8.150 nan 0.000 0.442 22 H N 0.044 119.101 119.070 -0.022 0.000 2.353 22 H HA -0.008 4.552 4.556 0.007 0.000 0.300 22 H C 1.748 177.080 175.328 0.007 0.000 1.090 22 H CA 1.905 57.950 56.048 -0.005 0.000 1.327 22 H CB -0.306 29.457 29.762 0.002 0.000 1.383 22 H HN 0.357 nan 8.280 nan 0.000 0.508 23 L N -0.686 120.510 121.223 -0.045 0.000 1.989 23 L HA -0.198 4.146 4.340 0.006 0.000 0.211 23 L C 2.569 179.386 176.870 -0.089 0.000 1.071 23 L CA 1.371 56.166 54.840 -0.075 0.000 0.749 23 L CB -0.584 41.484 42.059 0.015 0.000 0.890 23 L HN 0.203 nan 8.230 nan 0.000 0.431 24 V N 0.049 119.930 119.914 -0.056 0.000 2.332 24 V HA -0.309 3.814 4.120 0.006 0.000 0.248 24 V C 2.530 178.587 176.094 -0.061 0.000 1.055 24 V CA 2.108 64.382 62.300 -0.044 0.000 1.038 24 V CB -0.576 31.229 31.823 -0.029 0.000 0.651 24 V HN 0.504 nan 8.190 nan 0.000 0.450 25 E N 0.699 120.851 120.200 -0.080 0.000 2.118 25 E HA -0.229 4.125 4.350 0.006 0.000 0.195 25 E C 2.145 178.673 176.600 -0.121 0.000 0.992 25 E CA 1.346 57.696 56.400 -0.083 0.000 0.804 25 E CB -0.181 29.481 29.700 -0.064 0.000 0.741 25 E HN 0.333 nan 8.360 nan 0.000 0.458 26 R N -0.622 119.758 120.500 -0.201 0.000 2.323 26 R HA 0.169 4.513 4.340 0.006 0.000 0.198 26 R C 1.082 177.328 176.300 -0.090 0.000 0.988 26 R CA 0.764 56.761 56.100 -0.172 0.000 1.041 26 R CB -0.325 29.827 30.300 -0.246 0.000 0.926 26 R HN 0.366 nan 8.270 nan 0.000 0.476 27 G N 0.715 109.474 108.800 -0.069 0.000 2.132 27 G HA2 -0.254 3.709 3.960 0.006 0.000 0.228 27 G HA3 -0.254 3.709 3.960 0.006 0.000 0.228 27 G C 0.122 175.006 174.900 -0.026 0.000 1.000 27 G CA 0.280 45.356 45.100 -0.039 0.000 0.693 27 G HN 0.288 nan 8.290 nan 0.000 0.515 28 V N -2.689 117.210 119.914 -0.024 0.000 2.630 28 V HA 0.842 4.966 4.120 0.006 0.000 0.305 28 V C 0.232 176.332 176.094 0.010 0.000 1.046 28 V CA -1.077 61.224 62.300 0.001 0.000 0.934 28 V CB 2.143 33.978 31.823 0.020 0.000 1.003 28 V HN 0.350 nan 8.190 nan 0.000 0.451 29 E N 2.567 122.780 120.200 0.022 0.000 2.130 29 E HA 0.476 4.830 4.350 0.006 0.000 0.284 29 E C -1.078 175.551 176.600 0.048 0.000 1.018 29 E CA -0.571 55.847 56.400 0.029 0.000 0.817 29 E CB 1.629 31.346 29.700 0.028 0.000 1.078 29 E HN 0.749 nan 8.360 nan 0.000 0.396 30 V N 6.674 126.616 119.914 0.047 0.000 2.465 30 V HA 0.230 4.354 4.120 0.006 0.000 0.279 30 V C 0.407 176.554 176.094 0.090 0.000 1.045 30 V CA -0.339 62.003 62.300 0.069 0.000 0.938 30 V CB 1.150 32.990 31.823 0.029 0.000 0.986 30 V HN 0.660 nan 8.190 nan 0.000 0.467 31 I N 3.756 124.398 120.570 0.119 0.000 2.442 31 I HA 0.220 4.394 4.170 0.006 0.000 0.279 31 I C 0.057 176.281 176.117 0.178 0.000 1.081 31 I CA -0.402 60.976 61.300 0.129 0.000 1.197 31 I CB 0.870 38.932 38.000 0.102 0.000 1.394 31 I HN 0.580 nan 8.210 nan 0.000 0.488 32 D N 6.398 126.923 120.400 0.209 0.000 2.434 32 D HA -0.001 4.643 4.640 0.006 0.000 0.252 32 D C 0.420 176.900 176.300 0.300 0.000 1.185 32 D CA 0.601 54.764 54.000 0.273 0.000 0.886 32 D CB 0.906 41.881 40.800 0.291 0.000 1.148 32 D HN 0.364 nan 8.370 nan 0.000 0.483 33 K N 2.710 123.231 120.400 0.201 0.000 2.537 33 K HA 0.390 4.714 4.320 0.006 0.000 0.206 33 K C 0.783 177.353 176.600 -0.050 0.000 1.041 33 K CA -0.259 56.139 56.287 0.186 0.000 1.090 33 K CB 0.629 33.190 32.500 0.100 0.000 0.833 33 K HN 0.687 nan 8.250 nan 0.000 0.493 34 G N 1.166 109.560 108.800 -0.676 0.000 2.728 34 G HA2 -0.259 3.705 3.960 0.006 0.000 0.294 34 G HA3 -0.259 3.705 3.960 0.006 0.000 0.294 34 G C -0.137 174.356 174.900 -0.678 0.000 1.342 34 G CA -0.317 43.857 45.100 -1.544 0.000 0.866 34 G HN 0.120 nan 8.290 nan 0.000 0.534 35 T N -1.310 112.765 114.554 -0.798 0.000 2.833 35 T HA 0.578 4.932 4.350 0.006 0.000 0.292 35 T C 0.567 174.897 174.700 -0.617 0.000 1.031 35 T CA 0.566 62.254 62.100 -0.687 0.000 0.937 35 T CB 0.474 69.074 68.868 -0.447 0.000 1.256 35 T HN 0.640 nan 8.240 nan 0.000 0.551 36 W N 1.278 122.568 121.300 -0.016 0.000 2.499 36 W HA 0.372 5.035 4.660 0.005 0.000 0.362 36 W C 0.377 176.635 176.519 -0.436 0.000 0.945 36 W CA -0.465 56.887 57.345 0.012 0.000 1.721 36 W CB -0.370 29.151 29.460 0.103 0.000 1.156 36 W HN 0.767 nan 8.180 nan 0.000 0.547 37 S N -1.072 114.130 115.700 -0.831 0.000 2.615 37 S HA 0.252 4.726 4.470 0.006 0.000 0.269 37 S C 0.561 174.529 174.600 -1.054 0.000 1.161 37 S CA -0.080 57.535 58.200 -0.975 0.000 0.817 37 S CB 1.418 64.444 63.200 -0.290 0.000 1.131 37 S HN -0.036 nan 8.310 nan 0.000 0.467 38 S N -0.597 114.773 115.700 -0.550 0.000 2.593 38 S HA 0.179 4.653 4.470 0.006 0.000 0.217 38 S C 0.129 174.718 174.600 -0.018 0.000 0.966 38 S CA -0.298 57.829 58.200 -0.122 0.000 0.914 38 S CB -0.725 62.527 63.200 0.086 0.000 0.776 38 S HN 0.745 nan 8.310 nan 0.000 0.523 39 E N 2.398 122.535 120.200 -0.106 0.000 2.376 39 E HA 0.081 4.435 4.350 0.006 0.000 0.266 39 E C 0.116 176.585 176.600 -0.219 0.000 1.009 39 E CA -0.382 55.954 56.400 -0.106 0.000 0.902 39 E CB 0.464 30.110 29.700 -0.090 0.000 0.972 39 E HN 0.343 nan 8.360 nan 0.000 0.439 40 R N 2.411 122.666 120.500 -0.409 0.000 2.494 40 R HA -0.064 4.280 4.340 0.006 0.000 0.291 40 R C -0.301 175.716 176.300 -0.471 0.000 0.953 40 R CA 0.828 56.377 56.100 -0.920 0.000 1.098 40 R CB 0.330 30.292 30.300 -0.564 0.000 0.911 40 R HN 0.517 nan 8.270 nan 0.000 0.407 41 T N 1.725 116.056 114.554 -0.371 0.000 2.804 41 T HA 0.225 4.579 4.350 0.006 0.000 0.290 41 T C -1.669 173.125 174.700 0.156 0.000 1.099 41 T CA -0.891 61.221 62.100 0.021 0.000 1.011 41 T CB 1.206 70.183 68.868 0.181 0.000 1.291 41 T HN 0.751 nan 8.240 nan 0.000 0.523 42 D N 1.917 122.442 120.400 0.208 0.000 2.303 42 D HA 0.163 4.806 4.640 0.006 0.000 0.236 42 D C 1.025 177.466 176.300 0.235 0.000 1.068 42 D CA -0.613 53.456 54.000 0.116 0.000 0.830 42 D CB 0.976 41.753 40.800 -0.037 0.000 1.109 42 D HN 0.734 nan 8.370 nan 0.000 0.496 43 Y N 1.824 122.276 120.300 0.253 0.000 2.256 43 Y HA 0.047 4.600 4.550 0.004 0.000 0.288 43 Y C -1.132 174.890 175.900 0.203 0.000 1.155 43 Y CA 0.560 58.800 58.100 0.233 0.000 1.203 43 Y CB -2.189 36.313 38.460 0.070 0.000 0.980 43 Y HN 0.253 nan 8.280 nan 0.000 0.530 44 P HA -0.232 nan 4.420 nan 0.000 0.216 44 P C 1.182 178.508 177.300 0.044 0.000 1.153 44 P CA 2.472 65.540 63.100 -0.052 0.000 0.858 44 P CB -0.213 31.374 31.700 -0.189 0.000 0.789 45 H N -0.864 118.146 119.070 -0.100 0.000 2.265 45 H HA -0.223 4.337 4.556 0.006 0.000 0.293 45 H C 1.655 176.823 175.328 -0.266 0.000 1.089 45 H CA 1.975 57.882 56.048 -0.234 0.000 1.244 45 H CB -1.279 28.201 29.762 -0.471 0.000 1.355 45 H HN 0.140 nan 8.280 nan 0.000 0.485 46 Y N -0.232 119.943 120.300 -0.208 0.000 2.333 46 Y HA -0.049 4.504 4.550 0.006 0.000 0.290 46 Y C 2.770 178.528 175.900 -0.237 0.000 1.144 46 Y CA 0.760 58.693 58.100 -0.278 0.000 1.228 46 Y CB -0.517 37.859 38.460 -0.141 0.000 0.985 46 Y HN 0.423 nan 8.280 nan 0.000 0.542 47 A N -0.881 121.936 122.820 -0.005 0.000 1.968 47 A HA -0.115 4.208 4.320 0.006 0.000 0.217 47 A C 2.331 179.797 177.584 -0.198 0.000 1.169 47 A CA 1.638 53.653 52.037 -0.037 0.000 0.638 47 A CB -0.682 18.385 19.000 0.112 0.000 0.812 47 A HN 0.352 nan 8.150 nan 0.000 0.446 48 S N -0.376 115.206 115.700 -0.196 0.000 2.371 48 S HA -0.118 4.356 4.470 0.006 0.000 0.224 48 S C 2.155 176.492 174.600 -0.438 0.000 1.029 48 S CA 1.056 59.046 58.200 -0.351 0.000 0.978 48 S CB -0.245 62.952 63.200 -0.005 0.000 0.833 48 S HN 0.558 nan 8.310 nan 0.000 0.466 49 Q N 0.992 120.563 119.800 -0.381 0.000 2.030 49 Q HA -0.068 4.276 4.340 0.006 0.000 0.204 49 Q C 2.474 178.337 176.000 -0.228 0.000 0.986 49 Q CA 1.265 56.891 55.803 -0.295 0.000 0.843 49 Q CB -1.055 27.495 28.738 -0.312 0.000 0.904 49 Q HN 0.413 nan 8.270 nan 0.000 0.420 50 V N 1.220 121.002 119.914 -0.220 0.000 2.307 50 V HA -0.239 3.884 4.120 0.006 0.000 0.245 50 V C 2.422 178.385 176.094 -0.219 0.000 1.045 50 V CA 1.685 63.882 62.300 -0.173 0.000 1.024 50 V CB -1.204 30.519 31.823 -0.166 0.000 0.651 50 V HN 0.354 nan 8.190 nan 0.000 0.449 51 A N -0.013 122.590 122.820 -0.362 0.000 1.873 51 A HA -0.217 4.107 4.320 0.006 0.000 0.218 51 A C 2.219 179.558 177.584 -0.409 0.000 1.193 51 A CA 2.116 53.874 52.037 -0.465 0.000 0.629 51 A CB -0.667 17.761 19.000 -0.953 0.000 0.826 51 A HN 0.504 nan 8.150 nan 0.000 0.447 52 L N -1.007 119.932 121.223 -0.473 0.000 2.083 52 L HA -0.195 4.149 4.340 0.006 0.000 0.209 52 L C 3.088 179.888 176.870 -0.116 0.000 1.083 52 L CA 0.988 55.685 54.840 -0.238 0.000 0.752 52 L CB -0.581 41.370 42.059 -0.181 0.000 0.899 52 L HN 0.471 nan 8.230 nan 0.000 0.433 53 A N -0.276 122.477 122.820 -0.111 0.000 1.898 53 A HA -0.128 4.196 4.320 0.006 0.000 0.216 53 A C 2.332 179.897 177.584 -0.032 0.000 1.181 53 A CA 1.628 53.635 52.037 -0.049 0.000 0.620 53 A CB -0.745 18.235 19.000 -0.033 0.000 0.819 53 A HN 0.173 nan 8.150 nan 0.000 0.442 54 V N -0.174 119.712 119.914 -0.046 0.000 2.295 54 V HA -0.219 3.904 4.120 0.006 0.000 0.246 54 V C 2.922 179.010 176.094 -0.010 0.000 1.049 54 V CA 1.954 64.245 62.300 -0.015 0.000 1.024 54 V CB -1.117 30.699 31.823 -0.012 0.000 0.648 54 V HN 0.587 nan 8.190 nan 0.000 0.447 55 A N 0.011 122.817 122.820 -0.023 0.000 2.209 55 A HA 0.158 4.481 4.320 0.006 0.000 0.212 55 A C 1.996 179.586 177.584 0.010 0.000 1.158 55 A CA 1.194 53.233 52.037 0.005 0.000 0.742 55 A CB -0.524 18.492 19.000 0.026 0.000 0.790 55 A HN 0.567 nan 8.150 nan 0.000 0.472 56 G N -2.068 106.732 108.800 0.000 0.000 3.337 56 G HA2 0.388 4.352 3.960 0.006 0.000 0.246 56 G HA3 0.388 4.352 3.960 0.006 0.000 0.246 56 G C 1.079 175.984 174.900 0.008 0.000 1.131 56 G CA 0.389 45.494 45.100 0.007 0.000 0.773 56 G HN 1.393 nan 8.290 nan 0.000 0.544 57 G N 0.552 109.357 108.800 0.008 0.000 2.175 57 G HA2 -0.329 3.635 3.960 0.006 0.000 0.265 57 G HA3 -0.329 3.635 3.960 0.006 0.000 0.265 57 G C 0.925 175.832 174.900 0.011 0.000 0.979 57 G CA 0.897 46.002 45.100 0.009 0.000 0.663 57 G HN 0.550 nan 8.290 nan 0.000 0.533 58 E N -0.812 119.394 120.200 0.011 0.000 2.204 58 E HA 0.220 4.574 4.350 0.006 0.000 0.194 58 E C 1.272 177.885 176.600 0.021 0.000 0.989 58 E CA 1.231 57.641 56.400 0.015 0.000 0.824 58 E CB 0.106 29.814 29.700 0.014 0.000 0.756 58 E HN 0.942 nan 8.360 nan 0.000 0.477 59 V N -2.736 117.191 119.914 0.022 0.000 3.159 59 V HA 0.212 4.335 4.120 0.006 0.000 0.308 59 V C 0.112 176.224 176.094 0.030 0.000 1.190 59 V CA -0.979 61.340 62.300 0.032 0.000 1.037 59 V CB 2.011 33.862 31.823 0.047 0.000 1.060 59 V HN -0.227 nan 8.190 nan 0.000 0.437 60 D N 1.401 121.820 120.400 0.031 0.000 2.123 60 D HA 0.225 4.869 4.640 0.006 0.000 0.200 60 D C 0.798 177.117 176.300 0.032 0.000 0.976 60 D CA 2.223 56.232 54.000 0.014 0.000 0.831 60 D CB 0.360 41.156 40.800 -0.006 0.000 0.974 60 D HN 0.970 nan 8.370 nan 0.000 0.469 61 G N -1.380 107.476 108.800 0.093 0.000 2.687 61 G HA2 0.544 4.507 3.960 0.006 0.000 0.291 61 G HA3 0.544 4.507 3.960 0.006 0.000 0.291 61 G C -1.090 173.957 174.900 0.246 0.000 1.420 61 G CA -0.264 44.965 45.100 0.215 0.000 0.796 61 G HN 0.240 nan 8.290 nan 0.000 0.485 62 G N -1.026 107.949 108.800 0.292 0.000 2.571 62 G HA2 0.641 4.605 3.960 0.006 0.000 0.304 62 G HA3 0.641 4.605 3.960 0.006 0.000 0.304 62 G C -1.306 173.586 174.900 -0.013 0.000 1.314 62 G CA -0.608 44.559 45.100 0.111 0.000 0.975 62 G HN 0.604 nan 8.290 nan 0.000 0.485 63 I N 0.966 121.500 120.570 -0.060 0.000 2.498 63 I HA 0.467 4.641 4.170 0.006 0.000 0.290 63 I C -0.785 175.101 176.117 -0.386 0.000 1.032 63 I CA -0.660 60.532 61.300 -0.179 0.000 1.073 63 I CB 2.261 40.305 38.000 0.074 0.000 1.251 63 I HN 0.110 nan 8.210 nan 0.000 0.426 64 L N 6.805 127.735 121.223 -0.489 0.000 2.401 64 L HA 0.643 4.987 4.340 0.006 0.000 0.266 64 L C -0.902 175.537 176.870 -0.718 0.000 0.991 64 L CA -0.588 53.891 54.840 -0.601 0.000 0.818 64 L CB 2.643 44.462 42.059 -0.400 0.000 1.321 64 L HN 0.423 nan 8.230 nan 0.000 0.413 65 I N 1.398 121.539 120.570 -0.716 0.000 2.545 65 I HA 0.534 4.708 4.170 0.006 0.000 0.292 65 I C -0.625 175.230 176.117 -0.437 0.000 1.040 65 I CA -0.473 60.424 61.300 -0.671 0.000 1.068 65 I CB 2.211 39.873 38.000 -0.563 0.000 1.251 65 I HN 0.584 nan 8.210 nan 0.000 0.424 66 C N 2.648 121.726 119.300 -0.370 0.000 3.235 66 C HA 0.660 5.124 4.460 0.006 0.000 0.351 66 C C 1.737 176.588 174.990 -0.232 0.000 1.520 66 C CA -0.032 58.814 59.018 -0.287 0.000 1.474 66 C CB 1.442 28.992 27.740 -0.317 0.000 2.019 66 C HN 0.998 nan 8.230 nan 0.000 0.446 67 G N 0.278 108.954 108.800 -0.207 0.000 2.421 67 G HA2 0.024 3.988 3.960 0.006 0.000 0.217 67 G HA3 0.024 3.988 3.960 0.006 0.000 0.217 67 G C 1.318 176.146 174.900 -0.119 0.000 1.143 67 G CA 1.824 46.833 45.100 -0.152 0.000 0.784 67 G HN 0.721 nan 8.290 nan 0.000 0.541 68 T N -1.683 112.783 114.554 -0.146 0.000 3.019 68 T HA 0.394 4.748 4.350 0.006 0.000 0.247 68 T C 1.818 176.438 174.700 -0.133 0.000 0.992 68 T CA 1.293 63.323 62.100 -0.116 0.000 1.036 68 T CB 0.143 68.941 68.868 -0.118 0.000 1.063 68 T HN 0.842 nan 8.240 nan 0.000 0.476 69 G N 0.490 109.166 108.800 -0.207 0.000 2.258 69 G HA2 -0.292 3.671 3.960 0.006 0.000 0.233 69 G HA3 -0.292 3.671 3.960 0.006 0.000 0.233 69 G C 1.120 175.894 174.900 -0.211 0.000 1.006 69 G CA 0.497 45.461 45.100 -0.227 0.000 0.620 69 G HN 0.416 nan 8.290 nan 0.000 0.511 70 V N 1.651 121.452 119.914 -0.188 0.000 2.237 70 V HA 0.067 4.191 4.120 0.006 0.000 0.245 70 V C 3.165 179.135 176.094 -0.206 0.000 1.046 70 V CA 3.283 65.488 62.300 -0.158 0.000 1.007 70 V CB -1.297 30.455 31.823 -0.118 0.000 0.638 70 V HN 0.765 nan 8.190 nan 0.000 0.445 71 G N -0.319 108.271 108.800 -0.350 0.000 2.514 71 G HA2 -0.323 3.640 3.960 0.006 0.000 0.217 71 G HA3 -0.323 3.640 3.960 0.006 0.000 0.217 71 G C 1.685 176.369 174.900 -0.361 0.000 1.198 71 G CA 1.267 46.073 45.100 -0.491 0.000 0.780 71 G HN 0.472 nan 8.290 nan 0.000 0.565 72 I N 1.460 121.732 120.570 -0.496 0.000 2.315 72 I HA -0.244 3.930 4.170 0.006 0.000 0.251 72 I C 3.029 179.121 176.117 -0.042 0.000 1.125 72 I CA 1.914 63.158 61.300 -0.092 0.000 1.392 72 I CB 0.028 37.938 38.000 -0.150 0.000 1.065 72 I HN 0.367 nan 8.210 nan 0.000 0.424 73 S N 0.238 115.876 115.700 -0.103 0.000 2.425 73 S HA -0.030 4.444 4.470 0.006 0.000 0.225 73 S C 1.954 176.550 174.600 -0.007 0.000 1.024 73 S CA 0.574 58.734 58.200 -0.066 0.000 0.951 73 S CB -0.602 62.542 63.200 -0.094 0.000 0.796 73 S HN 0.487 nan 8.310 nan 0.000 0.498 74 I N 2.321 122.890 120.570 -0.001 0.000 2.252 74 I HA -0.109 4.065 4.170 0.006 0.000 0.245 74 I C 3.118 179.284 176.117 0.083 0.000 1.102 74 I CA 1.061 62.382 61.300 0.034 0.000 1.385 74 I CB -0.745 37.274 38.000 0.032 0.000 1.064 74 I HN 0.432 nan 8.210 nan 0.000 0.414 75 A N 1.090 123.990 122.820 0.134 0.000 1.851 75 A HA -0.242 4.082 4.320 0.006 0.000 0.216 75 A C 2.591 180.318 177.584 0.238 0.000 1.195 75 A CA 2.203 54.356 52.037 0.193 0.000 0.622 75 A CB -1.067 18.096 19.000 0.272 0.000 0.831 75 A HN 0.428 nan 8.150 nan 0.000 0.444 76 A N -0.016 122.913 122.820 0.181 0.000 1.917 76 A HA -0.283 4.041 4.320 0.006 0.000 0.219 76 A C 1.892 179.607 177.584 0.218 0.000 1.182 76 A CA 2.068 54.208 52.037 0.171 0.000 0.633 76 A CB -1.015 17.998 19.000 0.022 0.000 0.819 76 A HN 0.726 nan 8.150 nan 0.000 0.448 77 N N -0.761 118.016 118.700 0.129 0.000 2.453 77 N HA -0.093 4.651 4.740 0.006 0.000 0.183 77 N C 1.334 176.905 175.510 0.102 0.000 1.041 77 N CA 0.670 53.781 53.050 0.101 0.000 0.900 77 N CB 0.026 38.546 38.487 0.054 0.000 0.961 77 N HN 0.234 nan 8.380 nan 0.000 0.443 78 K N 0.188 120.647 120.400 0.098 0.000 2.362 78 K HA -0.020 4.303 4.320 0.006 0.000 0.200 78 K C -0.225 176.316 176.600 -0.098 0.000 1.046 78 K CA 0.486 56.760 56.287 -0.023 0.000 0.952 78 K CB -0.269 32.173 32.500 -0.097 0.000 0.753 78 K HN 0.142 nan 8.250 nan 0.000 0.466 79 F N 1.222 121.172 119.950 0.000 0.000 2.427 79 F HA 0.197 4.727 4.527 0.006 0.000 0.352 79 F C 0.909 176.710 175.800 0.000 0.000 1.100 79 F CA -0.921 57.078 58.000 -0.001 0.000 1.191 79 F CB 0.480 39.477 39.000 -0.005 0.000 1.128 79 F HN -0.120 nan 8.300 nan 0.000 0.533 80 A N 2.712 125.617 122.820 0.141 0.000 2.524 80 A HA 0.422 4.746 4.320 0.006 0.000 0.250 80 A C 1.189 178.836 177.584 0.104 0.000 1.078 80 A CA 0.532 52.622 52.037 0.089 0.000 0.761 80 A CB -0.771 18.263 19.000 0.056 0.000 1.012 80 A HN 1.544 nan 8.150 nan 0.000 0.500 81 G N 1.348 110.190 108.800 0.070 0.000 2.176 81 G HA2 -0.166 3.798 3.960 0.006 0.000 0.253 81 G HA3 -0.166 3.798 3.960 0.006 0.000 0.253 81 G C -0.018 174.913 174.900 0.052 0.000 0.979 81 G CA 0.212 45.343 45.100 0.052 0.000 0.641 81 G HN 0.705 nan 8.290 nan 0.000 0.530 82 I N 0.522 121.137 120.570 0.075 0.000 2.404 82 I HA 0.499 4.673 4.170 0.006 0.000 0.293 82 I C 0.477 176.628 176.117 0.057 0.000 0.992 82 I CA -0.736 60.604 61.300 0.066 0.000 1.149 82 I CB 1.617 39.669 38.000 0.087 0.000 1.315 82 I HN 0.057 nan 8.210 nan 0.000 0.446 83 R N 4.404 124.932 120.500 0.048 0.000 2.363 83 R HA 0.599 4.943 4.340 0.006 0.000 0.297 83 R C -0.463 175.873 176.300 0.060 0.000 1.208 83 R CA -0.441 55.685 56.100 0.045 0.000 1.121 83 R CB 1.662 31.977 30.300 0.025 0.000 1.124 83 R HN 0.730 nan 8.270 nan 0.000 0.561 84 A N 2.006 124.848 122.820 0.037 0.000 2.309 84 A HA 0.462 4.786 4.320 0.006 0.000 0.298 84 A C -0.446 177.131 177.584 -0.012 0.000 1.165 84 A CA -0.535 51.504 52.037 0.003 0.000 0.821 84 A CB 1.422 20.409 19.000 -0.022 0.000 1.102 84 A HN 0.412 nan 8.150 nan 0.000 0.500 85 V N 4.097 123.979 119.914 -0.052 0.000 2.448 85 V HA 0.636 4.759 4.120 0.006 0.000 0.295 85 V C -0.734 175.300 176.094 -0.100 0.000 1.025 85 V CA -0.496 61.773 62.300 -0.052 0.000 0.859 85 V CB 1.428 33.242 31.823 -0.015 0.000 0.988 85 V HN 1.033 nan 8.190 nan 0.000 0.431 86 V N 7.895 127.773 119.914 -0.061 0.000 2.513 86 V HA 0.925 5.049 4.120 0.006 0.000 0.299 86 V C -0.177 175.905 176.094 -0.021 0.000 1.035 86 V CA 0.232 62.499 62.300 -0.055 0.000 0.889 86 V CB 1.257 33.040 31.823 -0.067 0.000 0.988 86 V HN 1.468 nan 8.190 nan 0.000 0.440 87 C N 2.993 122.296 119.300 0.005 0.000 3.284 87 C HA 0.789 5.253 4.460 0.006 0.000 0.348 87 C C 0.422 175.422 174.990 0.017 0.000 1.448 87 C CA 0.103 59.126 59.018 0.008 0.000 1.223 87 C CB 1.019 28.759 27.740 0.001 0.000 1.588 87 C HN 1.173 nan 8.230 nan 0.000 0.451 88 S N -1.027 114.673 115.700 -0.000 0.000 2.937 88 S HA 0.523 4.997 4.470 0.006 0.000 0.252 88 S C -0.554 174.026 174.600 -0.033 0.000 1.022 88 S CA 0.061 58.251 58.200 -0.017 0.000 1.079 88 S CB -0.375 62.821 63.200 -0.006 0.000 1.035 88 S HN 1.226 nan 8.310 nan 0.000 0.594 89 E N -0.281 119.906 120.200 -0.021 0.000 2.392 89 E HA 0.555 4.909 4.350 0.006 0.000 0.279 89 E C -2.952 173.653 176.600 0.008 0.000 0.964 89 E CA -1.976 54.420 56.400 -0.007 0.000 0.777 89 E CB 0.128 29.843 29.700 0.025 0.000 1.249 89 E HN -0.113 nan 8.360 nan 0.000 0.449 90 P HA -0.146 nan 4.420 nan 0.000 0.216 90 P C 0.789 178.123 177.300 0.056 0.000 1.150 90 P CA 0.979 64.095 63.100 0.027 0.000 0.837 90 P CB -0.051 31.664 31.700 0.025 0.000 0.786 91 Y N 0.946 121.240 120.300 -0.010 0.000 2.097 91 Y HA -0.256 4.298 4.550 0.006 0.000 0.282 91 Y C 2.369 178.267 175.900 -0.004 0.000 1.152 91 Y CA 2.115 60.209 58.100 -0.010 0.000 1.136 91 Y CB -0.921 37.529 38.460 -0.016 0.000 0.975 91 Y HN -0.117 nan 8.280 nan 0.000 0.498 92 S N 0.417 116.113 115.700 -0.007 0.000 2.383 92 S HA -0.256 4.218 4.470 0.006 0.000 0.229 92 S C 2.262 176.809 174.600 -0.088 0.000 1.030 92 S CA 1.074 59.234 58.200 -0.066 0.000 1.002 92 S CB -0.936 62.287 63.200 0.038 0.000 0.829 92 S HN 0.651 nan 8.310 nan 0.000 0.467 93 A N 1.377 124.183 122.820 -0.022 0.000 1.865 93 A HA -0.232 4.092 4.320 0.006 0.000 0.217 93 A C 2.155 179.808 177.584 0.115 0.000 1.191 93 A CA 1.885 53.978 52.037 0.094 0.000 0.623 93 A CB -0.904 18.165 19.000 0.114 0.000 0.826 93 A HN 0.535 nan 8.150 nan 0.000 0.444 94 Q N -1.103 118.676 119.800 -0.034 0.000 2.030 94 Q HA -0.202 4.142 4.340 0.006 0.000 0.204 94 Q C 2.038 177.906 176.000 -0.219 0.000 0.986 94 Q CA 1.857 57.594 55.803 -0.111 0.000 0.843 94 Q CB -0.287 28.359 28.738 -0.154 0.000 0.904 94 Q HN 0.511 nan 8.270 nan 0.000 0.420 95 L N 0.629 121.591 121.223 -0.435 0.000 2.079 95 L HA -0.194 4.150 4.340 0.006 0.000 0.210 95 L C 2.445 179.155 176.870 -0.267 0.000 1.081 95 L CA 2.242 56.778 54.840 -0.506 0.000 0.752 95 L CB -0.613 41.013 42.059 -0.722 0.000 0.896 95 L HN 0.399 nan 8.230 nan 0.000 0.433 96 S N -1.394 114.236 115.700 -0.116 0.000 2.399 96 S HA -0.160 4.314 4.470 0.006 0.000 0.231 96 S C 2.141 176.772 174.600 0.051 0.000 1.022 96 S CA 0.519 58.727 58.200 0.014 0.000 0.983 96 S CB -0.425 62.826 63.200 0.085 0.000 0.803 96 S HN 0.402 nan 8.310 nan 0.000 0.480 97 R N 1.381 121.896 120.500 0.026 0.000 2.057 97 R HA 0.078 4.422 4.340 0.006 0.000 0.229 97 R C 2.706 179.040 176.300 0.057 0.000 1.136 97 R CA 1.626 57.713 56.100 -0.022 0.000 0.952 97 R CB -1.085 29.121 30.300 -0.156 0.000 0.848 97 R HN 0.627 nan 8.270 nan 0.000 0.430 98 Q N -0.495 119.301 119.800 -0.007 0.000 2.077 98 Q HA -0.176 4.168 4.340 0.006 0.000 0.206 98 Q C 1.911 177.981 176.000 0.117 0.000 0.989 98 Q CA 1.704 57.516 55.803 0.015 0.000 0.853 98 Q CB -0.122 28.538 28.738 -0.129 0.000 0.907 98 Q HN 0.647 nan 8.270 nan 0.000 0.418 99 H N -1.327 117.655 119.070 -0.147 0.000 2.506 99 H HA 0.152 4.712 4.556 0.006 0.000 0.289 99 H C 0.976 176.343 175.328 0.065 0.000 1.009 99 H CA 0.162 56.017 56.048 -0.321 0.000 1.303 99 H CB 0.611 30.200 29.762 -0.289 0.000 1.453 99 H HN 0.193 nan 8.280 nan 0.000 0.526 100 N N 1.087 119.894 118.700 0.179 0.000 2.203 100 N HA -0.036 4.708 4.740 0.006 0.000 0.207 100 N C -0.324 175.112 175.510 -0.124 0.000 1.130 100 N CA 0.272 53.366 53.050 0.074 0.000 0.861 100 N CB 0.545 39.075 38.487 0.072 0.000 1.005 100 N HN 0.254 nan 8.380 nan 0.000 0.507 101 D N 1.285 121.548 120.400 -0.228 0.000 2.704 101 D HA -0.182 4.461 4.640 0.006 0.000 0.232 101 D C -0.462 175.730 176.300 -0.180 0.000 1.183 101 D CA 0.715 54.448 54.000 -0.445 0.000 0.647 101 D CB -1.171 38.908 40.800 -1.202 0.000 1.013 101 D HN 0.079 nan 8.370 nan 0.000 0.415 102 T N 0.443 114.993 114.554 -0.007 0.000 2.902 102 T HA 0.169 4.522 4.350 0.006 0.000 0.301 102 T C 1.322 176.157 174.700 0.225 0.000 1.012 102 T CA 0.279 62.469 62.100 0.150 0.000 1.151 102 T CB 0.289 69.343 68.868 0.310 0.000 0.946 102 T HN 0.429 nan 8.240 nan 0.000 0.542 103 N N 3.493 122.335 118.700 0.236 0.000 2.187 103 N HA 0.212 4.955 4.740 0.006 0.000 0.212 103 N C -0.795 174.984 175.510 0.450 0.000 1.152 103 N CA -0.258 52.955 53.050 0.272 0.000 0.872 103 N CB 0.551 39.097 38.487 0.099 0.000 1.025 103 N HN 0.322 nan 8.380 nan 0.000 0.514 104 V N 0.957 121.122 119.914 0.417 0.000 2.777 104 V HA 0.380 4.503 4.120 0.006 0.000 0.306 104 V C -1.092 174.784 176.094 -0.362 0.000 1.112 104 V CA -0.885 61.448 62.300 0.056 0.000 0.917 104 V CB 2.677 34.487 31.823 -0.022 0.000 1.018 104 V HN 0.212 nan 8.190 nan 0.000 0.426 105 L N 3.796 124.471 121.223 -0.912 0.000 2.334 105 L HA 0.998 5.342 4.340 0.006 0.000 0.276 105 L C -0.280 176.297 176.870 -0.488 0.000 1.014 105 L CA -0.319 53.916 54.840 -1.010 0.000 0.815 105 L CB 1.878 42.960 42.059 -1.629 0.000 1.268 105 L HN 0.880 nan 8.230 nan 0.000 0.428 106 A N 3.669 126.311 122.820 -0.296 0.000 2.572 106 A HA 0.859 5.183 4.320 0.006 0.000 0.295 106 A C -1.493 176.047 177.584 -0.073 0.000 1.072 106 A CA -0.415 51.446 52.037 -0.294 0.000 0.691 106 A CB 1.654 20.494 19.000 -0.266 0.000 1.291 106 A HN 0.707 nan 8.150 nan 0.000 0.404 107 F N -1.133 118.708 119.950 -0.183 0.000 2.877 107 F HA 0.806 5.336 4.527 0.006 0.000 0.319 107 F C 0.044 175.765 175.800 -0.131 0.000 1.174 107 F CA -0.717 57.198 58.000 -0.141 0.000 0.903 107 F CB 0.891 39.819 39.000 -0.120 0.000 1.357 107 F HN 0.921 nan 8.300 nan 0.000 0.472 108 G N -0.186 108.686 108.800 0.121 0.000 2.416 108 G HA2 0.455 4.419 3.960 0.006 0.000 0.324 108 G HA3 0.455 4.419 3.960 0.006 0.000 0.324 108 G C 0.223 175.163 174.900 0.067 0.000 1.194 108 G CA -0.258 44.842 45.100 0.001 0.000 0.922 108 G HN 1.119 nan 8.290 nan 0.000 0.467 109 S N 2.023 117.720 115.700 -0.006 0.000 2.515 109 S HA -0.036 4.438 4.470 0.006 0.000 0.231 109 S C 1.725 176.323 174.600 -0.004 0.000 0.987 109 S CA 0.318 58.526 58.200 0.014 0.000 0.936 109 S CB 0.066 63.244 63.200 -0.037 0.000 0.766 109 S HN 0.400 nan 8.310 nan 0.000 0.528 110 R N 0.257 120.745 120.500 -0.021 0.000 2.334 110 R HA 0.415 4.759 4.340 0.006 0.000 0.212 110 R C 1.542 177.834 176.300 -0.013 0.000 0.897 110 R CA 0.264 56.351 56.100 -0.022 0.000 1.056 110 R CB -0.489 29.788 30.300 -0.037 0.000 1.046 110 R HN 0.449 nan 8.270 nan 0.000 0.513 111 V N -0.320 119.593 119.914 -0.002 0.000 2.627 111 V HA 0.147 4.271 4.120 0.006 0.000 0.239 111 V C 0.840 176.936 176.094 0.002 0.000 1.077 111 V CA 0.570 62.870 62.300 -0.000 0.000 1.103 111 V CB 0.413 32.238 31.823 0.003 0.000 0.802 111 V HN -0.205 nan 8.190 nan 0.000 0.482 112 V N 0.986 120.912 119.914 0.021 0.000 2.427 112 V HA 0.694 4.818 4.120 0.006 0.000 0.286 112 V C 0.738 176.824 176.094 -0.013 0.000 1.034 112 V CA -0.253 62.042 62.300 -0.008 0.000 0.893 112 V CB 0.957 32.760 31.823 -0.032 0.000 0.982 112 V HN 0.411 nan 8.190 nan 0.000 0.452 113 G N 2.330 111.108 108.800 -0.038 0.000 2.634 113 G HA2 0.307 4.271 3.960 0.006 0.000 0.255 113 G HA3 0.307 4.271 3.960 0.006 0.000 0.255 113 G C 0.733 175.599 174.900 -0.057 0.000 1.205 113 G CA -0.306 44.770 45.100 -0.039 0.000 0.884 113 G HN 0.690 nan 8.290 nan 0.000 0.549 114 L N -0.233 120.959 121.223 -0.053 0.000 1.989 114 L HA -0.081 4.263 4.340 0.006 0.000 0.211 114 L C 2.623 179.422 176.870 -0.118 0.000 1.071 114 L CA 2.168 56.966 54.840 -0.069 0.000 0.749 114 L CB -0.545 41.480 42.059 -0.057 0.000 0.890 114 L HN 0.546 nan 8.230 nan 0.000 0.431 115 E N -0.206 119.929 120.200 -0.109 0.000 2.085 115 E HA -0.252 4.101 4.350 0.006 0.000 0.194 115 E C 2.367 178.878 176.600 -0.149 0.000 0.994 115 E CA 1.564 57.886 56.400 -0.130 0.000 0.801 115 E CB -0.650 28.994 29.700 -0.094 0.000 0.743 115 E HN 0.562 nan 8.360 nan 0.000 0.453 116 L N 0.310 121.454 121.223 -0.132 0.000 2.046 116 L HA -0.180 4.163 4.340 0.006 0.000 0.208 116 L C 2.302 179.035 176.870 -0.228 0.000 1.077 116 L CA 1.331 56.084 54.840 -0.144 0.000 0.747 116 L CB -0.339 41.651 42.059 -0.115 0.000 0.896 116 L HN 0.076 nan 8.230 nan 0.000 0.432 117 A N -0.122 122.526 122.820 -0.287 0.000 1.940 117 A HA -0.262 4.062 4.320 0.006 0.000 0.219 117 A C 2.240 179.563 177.584 -0.434 0.000 1.176 117 A CA 1.898 53.619 52.037 -0.528 0.000 0.631 117 A CB -0.360 18.382 19.000 -0.430 0.000 0.814 117 A HN 0.411 nan 8.150 nan 0.000 0.446 118 K N -1.241 118.973 120.400 -0.310 0.000 2.057 118 K HA -0.061 4.263 4.320 0.006 0.000 0.206 118 K C 2.171 178.656 176.600 -0.192 0.000 1.050 118 K CA 1.527 57.605 56.287 -0.349 0.000 0.935 118 K CB -0.258 31.892 32.500 -0.583 0.000 0.715 118 K HN 0.593 nan 8.250 nan 0.000 0.439 119 M N 0.980 120.482 119.600 -0.164 0.000 2.159 119 M HA -0.166 4.317 4.480 0.006 0.000 0.263 119 M C 1.877 178.142 176.300 -0.059 0.000 1.063 119 M CA 1.580 56.833 55.300 -0.079 0.000 1.110 119 M CB -0.034 32.520 32.600 -0.075 0.000 1.374 119 M HN 0.108 nan 8.290 nan 0.000 0.411 120 I N -0.617 119.872 120.570 -0.135 0.000 2.226 120 I HA -0.268 3.906 4.170 0.006 0.000 0.245 120 I C 2.194 178.296 176.117 -0.024 0.000 1.100 120 I CA 0.998 62.224 61.300 -0.124 0.000 1.374 120 I CB -0.437 37.388 38.000 -0.292 0.000 1.057 120 I HN 0.131 nan 8.210 nan 0.000 0.413 121 V N 0.765 120.654 119.914 -0.041 0.000 2.295 121 V HA -0.297 3.827 4.120 0.006 0.000 0.246 121 V C 2.120 178.346 176.094 0.221 0.000 1.049 121 V CA 1.972 64.362 62.300 0.150 0.000 1.024 121 V CB -0.711 31.228 31.823 0.193 0.000 0.648 121 V HN 0.397 nan 8.190 nan 0.000 0.447 122 D N 0.662 121.164 120.400 0.170 0.000 2.106 122 D HA -0.190 4.453 4.640 0.006 0.000 0.191 122 D C 2.269 178.634 176.300 0.108 0.000 0.997 122 D CA 1.911 55.999 54.000 0.148 0.000 0.834 122 D CB -0.508 40.366 40.800 0.124 0.000 0.956 122 D HN 0.433 nan 8.370 nan 0.000 0.448 123 A N 0.179 123.055 122.820 0.094 0.000 1.917 123 A HA -0.206 4.118 4.320 0.006 0.000 0.219 123 A C 2.182 179.834 177.584 0.113 0.000 1.182 123 A CA 1.741 53.823 52.037 0.076 0.000 0.633 123 A CB -1.209 17.826 19.000 0.058 0.000 0.819 123 A HN 0.409 nan 8.150 nan 0.000 0.448 124 W N 0.312 121.601 121.300 -0.017 0.000 2.409 124 W HA -0.032 4.633 4.660 0.008 0.000 0.299 124 W C 1.902 178.423 176.519 0.004 0.000 1.203 124 W CA 1.602 58.941 57.345 -0.009 0.000 1.298 124 W CB -0.339 29.128 29.460 0.011 0.000 1.127 124 W HN 0.251 nan 8.180 nan 0.000 0.528 125 L N -0.148 121.127 121.223 0.087 0.000 1.994 125 L HA -0.098 4.246 4.340 0.006 0.000 0.208 125 L C 2.569 179.357 176.870 -0.137 0.000 1.071 125 L CA 1.648 56.444 54.840 -0.074 0.000 0.745 125 L CB -1.517 40.578 42.059 0.060 0.000 0.892 125 L HN 0.164 nan 8.230 nan 0.000 0.431 126 G N -0.585 108.177 108.800 -0.062 0.000 2.598 126 G HA2 0.127 4.091 3.960 0.006 0.000 0.215 126 G HA3 0.127 4.091 3.960 0.006 0.000 0.215 126 G C 0.666 175.515 174.900 -0.084 0.000 1.131 126 G CA 0.431 45.494 45.100 -0.062 0.000 0.785 126 G HN 0.382 nan 8.290 nan 0.000 0.539 127 A N -0.426 122.323 122.820 -0.119 0.000 2.322 127 A HA 0.705 5.028 4.320 0.006 0.000 0.269 127 A C -0.033 177.470 177.584 -0.135 0.000 1.094 127 A CA -0.246 51.722 52.037 -0.115 0.000 0.807 127 A CB 0.597 19.528 19.000 -0.116 0.000 1.047 127 A HN 0.359 nan 8.150 nan 0.000 0.487 128 Q N -0.390 119.363 119.800 -0.078 0.000 2.394 128 Q HA 0.323 4.667 4.340 0.006 0.000 0.273 128 Q C -1.643 174.373 176.000 0.028 0.000 1.089 128 Q CA -0.746 55.033 55.803 -0.039 0.000 0.812 128 Q CB 2.386 31.107 28.738 -0.028 0.000 1.353 128 Q HN 0.718 nan 8.270 nan 0.000 0.438 129 Y N 1.807 122.057 120.300 -0.083 0.000 2.544 129 Y HA -0.030 4.524 4.550 0.007 0.000 0.330 129 Y C 0.461 176.349 175.900 -0.021 0.000 1.136 129 Y CA 0.558 58.625 58.100 -0.055 0.000 1.417 129 Y CB 0.620 39.054 38.460 -0.042 0.000 1.229 129 Y HN 0.686 nan 8.280 nan 0.000 0.532 130 E N 4.598 124.597 120.200 -0.335 0.000 2.502 130 E HA 0.142 4.495 4.350 0.006 0.000 0.194 130 E C 1.496 177.804 176.600 -0.488 0.000 1.062 130 E CA 0.326 56.545 56.400 -0.302 0.000 0.867 130 E CB -0.108 29.533 29.700 -0.099 0.000 0.888 130 E HN 1.087 nan 8.360 nan 0.000 0.510 131 G N 1.436 109.474 108.800 -1.270 0.000 2.602 131 G HA2 -0.320 3.644 3.960 0.006 0.000 0.317 131 G HA3 -0.320 3.644 3.960 0.006 0.000 0.317 131 G C 0.795 175.533 174.900 -0.269 0.000 1.327 131 G CA 0.213 44.779 45.100 -0.890 0.000 0.971 131 G HN 0.771 nan 8.290 nan 0.000 0.540 132 G N -0.841 107.876 108.800 -0.138 0.000 2.536 132 G HA2 -0.139 3.825 3.960 0.006 0.000 0.280 132 G HA3 -0.139 3.825 3.960 0.006 0.000 0.280 132 G C 1.168 176.003 174.900 -0.109 0.000 1.152 132 G CA 2.447 47.489 45.100 -0.097 0.000 0.970 132 G HN 2.195 nan 8.290 nan 0.000 0.549 133 R N 0.472 120.840 120.500 -0.221 0.000 2.285 133 R HA 0.155 4.499 4.340 0.006 0.000 0.213 133 R C 2.035 178.169 176.300 -0.276 0.000 1.068 133 R CA 2.183 58.127 56.100 -0.261 0.000 1.004 133 R CB -0.540 29.562 30.300 -0.330 0.000 0.873 133 R HN 0.743 nan 8.270 nan 0.000 0.467 134 H N 0.669 119.702 119.070 -0.062 0.000 2.470 134 H HA 0.066 4.626 4.556 0.006 0.000 0.289 134 H C 1.591 177.001 175.328 0.138 0.000 1.033 134 H CA 1.163 57.224 56.048 0.021 0.000 1.331 134 H CB 0.111 29.898 29.762 0.042 0.000 1.414 134 H HN 0.335 nan 8.280 nan 0.000 0.545 135 Q N 0.498 120.443 119.800 0.242 0.000 2.297 135 Q HA -0.237 4.107 4.340 0.006 0.000 0.208 135 Q C 2.079 178.155 176.000 0.127 0.000 0.981 135 Q CA 1.361 57.305 55.803 0.235 0.000 0.876 135 Q CB 0.019 28.857 28.738 0.167 0.000 0.921 135 Q HN 0.593 nan 8.270 nan 0.000 0.446 136 Q N 0.416 120.262 119.800 0.076 0.000 2.083 136 Q HA -0.172 4.172 4.340 0.006 0.000 0.198 136 Q C 1.709 177.742 176.000 0.055 0.000 0.969 136 Q CA 0.981 56.811 55.803 0.044 0.000 0.838 136 Q CB 0.244 28.988 28.738 0.011 0.000 0.900 136 Q HN 0.145 nan 8.270 nan 0.000 0.436 137 R N -0.320 120.225 120.500 0.076 0.000 2.061 137 R HA -0.077 4.267 4.340 0.006 0.000 0.230 137 R C 2.276 178.624 176.300 0.080 0.000 1.140 137 R CA 1.447 57.596 56.100 0.081 0.000 0.940 137 R CB -1.036 29.332 30.300 0.113 0.000 0.839 137 R HN 0.118 nan 8.270 nan 0.000 0.429 138 V N 1.081 121.057 119.914 0.103 0.000 2.380 138 V HA -0.268 3.856 4.120 0.006 0.000 0.251 138 V C 2.080 178.200 176.094 0.042 0.000 1.063 138 V CA 1.986 64.321 62.300 0.058 0.000 1.055 138 V CB -0.464 31.376 31.823 0.028 0.000 0.657 138 V HN 0.380 nan 8.190 nan 0.000 0.455 139 E N -0.235 119.997 120.200 0.054 0.000 2.106 139 E HA -0.150 4.204 4.350 0.006 0.000 0.192 139 E C 2.338 178.958 176.600 0.032 0.000 0.984 139 E CA 1.118 57.542 56.400 0.040 0.000 0.806 139 E CB -0.277 29.448 29.700 0.042 0.000 0.750 139 E HN 0.606 nan 8.360 nan 0.000 0.458 140 A N 0.859 123.700 122.820 0.035 0.000 1.933 140 A HA -0.186 4.138 4.320 0.006 0.000 0.218 140 A C 2.091 179.692 177.584 0.027 0.000 1.175 140 A CA 1.078 53.133 52.037 0.029 0.000 0.628 140 A CB -0.553 18.466 19.000 0.032 0.000 0.814 140 A HN 0.199 nan 8.150 nan 0.000 0.444 141 I N -0.689 119.900 120.570 0.031 0.000 2.179 141 I HA -0.221 3.953 4.170 0.006 0.000 0.242 141 I C 2.556 178.686 176.117 0.022 0.000 1.088 141 I CA 1.774 63.090 61.300 0.027 0.000 1.357 141 I CB -0.742 37.275 38.000 0.028 0.000 1.051 141 I HN 0.228 nan 8.210 nan 0.000 0.409 142 T N 0.863 115.430 114.554 0.021 0.000 2.803 142 T HA -0.179 4.175 4.350 0.006 0.000 0.269 142 T C 2.019 176.729 174.700 0.017 0.000 1.052 142 T CA 1.382 63.493 62.100 0.018 0.000 1.136 142 T CB -0.299 68.579 68.868 0.018 0.000 0.864 142 T HN 0.495 nan 8.240 nan 0.000 0.467 143 A N 1.213 124.043 122.820 0.017 0.000 1.908 143 A HA -0.056 4.268 4.320 0.006 0.000 0.218 143 A C 2.248 179.839 177.584 0.012 0.000 1.181 143 A CA 1.268 53.314 52.037 0.014 0.000 0.627 143 A CB -0.737 18.272 19.000 0.015 0.000 0.818 143 A HN 0.552 nan 8.150 nan 0.000 0.445 144 I N -0.186 120.392 120.570 0.013 0.000 2.179 144 I HA -0.272 3.902 4.170 0.006 0.000 0.242 144 I C 2.162 178.282 176.117 0.006 0.000 1.088 144 I CA 1.656 62.962 61.300 0.010 0.000 1.357 144 I CB -0.664 37.343 38.000 0.012 0.000 1.051 144 I HN 0.412 nan 8.210 nan 0.000 0.409 145 E N 0.682 120.886 120.200 0.007 0.000 2.448 145 E HA -0.175 4.178 4.350 0.006 0.000 0.203 145 E C 0.477 177.077 176.600 -0.001 0.000 1.046 145 E CA 0.615 57.017 56.400 0.002 0.000 0.871 145 E CB -0.089 29.616 29.700 0.009 0.000 0.790 145 E HN 0.638 nan 8.360 nan 0.000 0.545 146 Q N 0.000 119.801 119.800 0.002 0.000 2.315 146 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 146 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 146 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481