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 1hv4_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPDCQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.963 176.094 -0.218 0.000 1.182 1 V CA 0.000 62.159 62.300 -0.234 0.000 1.235 1 V CB 0.000 31.543 31.823 -0.467 0.000 1.184 2 H N 0.224 119.038 119.070 -0.428 0.000 2.505 2 H HA 0.455 5.012 4.556 0.001 0.000 0.338 2 H C -2.073 172.990 175.328 -0.442 0.000 1.057 2 H CA -0.525 55.347 56.048 -0.293 0.000 1.202 2 H CB 1.257 30.911 29.762 -0.179 0.000 1.466 2 H HN 0.655 nan 8.280 nan 0.000 0.499 3 W N 4.390 125.386 121.300 -0.506 0.000 2.329 3 W HA 0.235 4.896 4.660 0.001 0.000 0.312 3 W C 0.361 176.562 176.519 -0.530 0.000 1.054 3 W CA -0.784 56.303 57.345 -0.431 0.000 1.245 3 W CB 1.374 30.684 29.460 -0.250 0.000 1.255 3 W HN 0.564 nan 8.180 nan 0.000 0.436 4 S N 1.478 117.031 115.700 -0.244 0.000 2.573 4 S HA 0.302 4.773 4.470 0.002 0.000 0.277 4 S C 1.272 175.853 174.600 -0.031 0.000 1.346 4 S CA -0.028 58.086 58.200 -0.144 0.000 1.034 4 S CB 1.465 64.633 63.200 -0.054 0.000 0.879 4 S HN 0.699 nan 8.310 nan 0.000 0.528 5 A N 1.714 124.526 122.820 -0.013 0.000 2.024 5 A HA -0.124 4.197 4.320 0.002 0.000 0.220 5 A C 2.199 179.783 177.584 -0.001 0.000 1.164 5 A CA 1.466 53.502 52.037 -0.001 0.000 0.643 5 A CB -0.691 18.314 19.000 0.009 0.000 0.806 5 A HN 0.924 nan 8.150 nan 0.000 0.451 6 E N 0.291 120.494 120.200 0.005 0.000 2.086 6 E HA -0.142 4.209 4.350 0.002 0.000 0.190 6 E C 1.609 178.212 176.600 0.005 0.000 0.975 6 E CA 1.025 57.429 56.400 0.007 0.000 0.813 6 E CB -0.779 28.928 29.700 0.011 0.000 0.768 6 E HN 0.754 nan 8.360 nan 0.000 0.457 7 E N 1.463 121.675 120.200 0.019 0.000 2.114 7 E HA -0.207 4.144 4.350 0.002 0.000 0.199 7 E C 2.074 178.647 176.600 -0.045 0.000 1.008 7 E CA 1.590 58.013 56.400 0.039 0.000 0.810 7 E CB -0.062 29.744 29.700 0.177 0.000 0.739 7 E HN 0.263 nan 8.360 nan 0.000 0.456 8 K N 0.518 120.880 120.400 -0.064 0.000 2.002 8 K HA -0.208 4.113 4.320 0.002 0.000 0.209 8 K C 2.359 178.899 176.600 -0.099 0.000 1.048 8 K CA 1.228 57.419 56.287 -0.161 0.000 0.930 8 K CB -0.239 32.179 32.500 -0.137 0.000 0.714 8 K HN 0.143 nan 8.250 nan 0.000 0.438 9 Q N 1.121 120.899 119.800 -0.038 0.000 1.998 9 Q HA -0.232 4.109 4.340 0.002 0.000 0.209 9 Q C 2.144 178.162 176.000 0.030 0.000 1.002 9 Q CA 1.505 57.310 55.803 0.002 0.000 0.858 9 Q CB -0.076 28.670 28.738 0.013 0.000 0.932 9 Q HN 0.206 nan 8.270 nan 0.000 0.416 10 L N 0.575 121.816 121.223 0.030 0.000 2.051 10 L HA -0.254 4.087 4.340 0.002 0.000 0.214 10 L C 2.487 179.451 176.870 0.156 0.000 1.076 10 L CA 1.715 56.603 54.840 0.080 0.000 0.758 10 L CB -1.163 40.929 42.059 0.056 0.000 0.890 10 L HN 0.418 nan 8.230 nan 0.000 0.433 11 I N -0.551 120.023 120.570 0.007 0.000 2.193 11 I HA -0.267 3.904 4.170 0.002 0.000 0.240 11 I C 2.567 178.784 176.117 0.167 0.000 1.084 11 I CA 1.691 62.951 61.300 -0.067 0.000 1.365 11 I CB -0.468 37.191 38.000 -0.569 0.000 1.064 11 I HN 0.356 nan 8.210 nan 0.000 0.410 12 T N -1.174 113.417 114.554 0.061 0.000 2.833 12 T HA -0.067 4.284 4.350 0.002 0.000 0.269 12 T C 1.938 176.793 174.700 0.259 0.000 1.054 12 T CA 1.067 63.267 62.100 0.166 0.000 1.135 12 T CB -1.081 67.825 68.868 0.063 0.000 0.869 12 T HN 0.426 nan 8.240 nan 0.000 0.466 13 G N 1.722 110.640 108.800 0.197 0.000 2.484 13 G HA2 -0.079 3.882 3.960 0.002 0.000 0.215 13 G HA3 -0.079 3.882 3.960 0.002 0.000 0.215 13 G C 1.404 176.437 174.900 0.221 0.000 1.219 13 G CA 0.812 46.019 45.100 0.179 0.000 0.791 13 G HN 0.450 nan 8.290 nan 0.000 0.550 14 L N -0.083 121.290 121.223 0.249 0.000 2.081 14 L HA -0.061 4.280 4.340 0.002 0.000 0.212 14 L C 2.429 179.438 176.870 0.231 0.000 1.080 14 L CA 1.745 56.674 54.840 0.149 0.000 0.754 14 L CB -0.450 41.653 42.059 0.072 0.000 0.893 14 L HN 0.541 nan 8.230 nan 0.000 0.433 15 W N 0.140 121.569 121.300 0.216 0.000 2.318 15 W HA -0.242 4.419 4.660 0.002 0.000 0.313 15 W C 2.012 178.618 176.519 0.144 0.000 1.221 15 W CA 1.392 58.865 57.345 0.213 0.000 1.266 15 W CB -0.504 29.091 29.460 0.224 0.000 1.150 15 W HN 0.354 nan 8.180 nan 0.000 0.496 16 G N 0.703 109.552 108.800 0.081 0.000 2.475 16 G HA2 -0.321 3.640 3.960 0.002 0.000 0.220 16 G HA3 -0.321 3.640 3.960 0.002 0.000 0.220 16 G C 1.405 176.264 174.900 -0.069 0.000 1.125 16 G CA 1.317 46.386 45.100 -0.051 0.000 0.755 16 G HN 0.221 nan 8.290 nan 0.000 0.565 17 K N -0.261 120.168 120.400 0.050 0.000 2.137 17 K HA 0.164 4.485 4.320 0.002 0.000 0.202 17 K C 1.066 177.713 176.600 0.079 0.000 1.052 17 K CA -0.210 56.147 56.287 0.116 0.000 0.961 17 K CB -0.126 32.602 32.500 0.380 0.000 0.741 17 K HN 0.146 nan 8.250 nan 0.000 0.452 18 V N 3.344 123.317 119.914 0.099 0.000 2.625 18 V HA -0.112 4.009 4.120 0.002 0.000 0.305 18 V C 0.359 176.365 176.094 -0.146 0.000 1.055 18 V CA -0.001 62.324 62.300 0.041 0.000 1.209 18 V CB -0.074 31.679 31.823 -0.116 0.000 0.877 18 V HN 0.324 nan 8.190 nan 0.000 0.489 19 N N 4.810 123.460 118.700 -0.083 0.000 2.602 19 N HA 0.088 4.829 4.740 0.002 0.000 0.238 19 N C 0.959 176.424 175.510 -0.075 0.000 1.084 19 N CA 0.064 53.047 53.050 -0.112 0.000 0.952 19 N CB 1.416 39.827 38.487 -0.127 0.000 1.244 19 N HN 0.618 nan 8.380 nan 0.000 0.512 20 V N 2.567 122.418 119.914 -0.105 0.000 2.546 20 V HA -0.225 3.895 4.120 0.002 0.000 0.254 20 V C 1.975 178.065 176.094 -0.006 0.000 1.076 20 V CA 2.094 64.374 62.300 -0.034 0.000 1.087 20 V CB -1.096 30.726 31.823 -0.002 0.000 0.674 20 V HN 0.487 nan 8.190 nan 0.000 0.470 21 A N 0.814 123.619 122.820 -0.025 0.000 1.845 21 A HA -0.205 4.116 4.320 0.002 0.000 0.215 21 A C 1.910 179.489 177.584 -0.009 0.000 1.195 21 A CA 2.190 54.217 52.037 -0.018 0.000 0.616 21 A CB -0.973 18.008 19.000 -0.033 0.000 0.832 21 A HN 0.580 nan 8.150 nan 0.000 0.443 22 D N -0.643 119.748 120.400 -0.015 0.000 2.084 22 D HA -0.095 4.546 4.640 0.002 0.000 0.196 22 D C 2.063 178.412 176.300 0.081 0.000 0.985 22 D CA 1.416 55.423 54.000 0.012 0.000 0.826 22 D CB -0.689 40.084 40.800 -0.046 0.000 0.978 22 D HN 0.433 nan 8.370 nan 0.000 0.456 23 C N 0.634 119.994 119.300 0.100 0.000 2.432 23 C HA -0.024 4.437 4.460 0.002 0.000 0.277 23 C C 2.812 177.803 174.990 0.003 0.000 1.249 23 C CA 1.025 60.084 59.018 0.069 0.000 1.725 23 C CB -1.283 26.490 27.740 0.054 0.000 2.028 23 C HN 0.472 nan 8.230 nan 0.000 0.477 24 G N 0.299 109.106 108.800 0.012 0.000 2.442 24 G HA2 -0.075 3.886 3.960 0.002 0.000 0.219 24 G HA3 -0.075 3.886 3.960 0.002 0.000 0.219 24 G C 1.832 176.739 174.900 0.012 0.000 1.141 24 G CA 1.201 46.308 45.100 0.012 0.000 0.763 24 G HN 0.640 nan 8.290 nan 0.000 0.554 25 A N 0.695 123.523 122.820 0.013 0.000 1.872 25 A HA 0.071 4.391 4.320 0.002 0.000 0.214 25 A C 2.150 179.737 177.584 0.004 0.000 1.187 25 A CA 2.041 54.086 52.037 0.012 0.000 0.614 25 A CB -0.467 18.538 19.000 0.008 0.000 0.826 25 A HN 0.372 nan 8.150 nan 0.000 0.442 26 E N 0.351 120.552 120.200 0.002 0.000 2.097 26 E HA -0.160 4.191 4.350 0.002 0.000 0.196 26 E C 1.979 178.555 176.600 -0.040 0.000 1.000 26 E CA 1.837 58.225 56.400 -0.020 0.000 0.804 26 E CB -0.407 29.275 29.700 -0.030 0.000 0.740 26 E HN 0.499 nan 8.360 nan 0.000 0.454 27 A N 0.210 123.006 122.820 -0.040 0.000 1.832 27 A HA -0.122 4.199 4.320 0.002 0.000 0.214 27 A C 2.252 179.838 177.584 0.003 0.000 1.200 27 A CA 1.456 53.474 52.037 -0.032 0.000 0.610 27 A CB -1.050 17.929 19.000 -0.035 0.000 0.842 27 A HN 0.363 nan 8.150 nan 0.000 0.444 28 L N -0.296 120.942 121.223 0.024 0.000 2.127 28 L HA -0.156 4.185 4.340 0.002 0.000 0.211 28 L C 2.725 179.599 176.870 0.008 0.000 1.089 28 L CA 1.908 56.772 54.840 0.040 0.000 0.757 28 L CB -0.517 41.573 42.059 0.052 0.000 0.899 28 L HN 0.417 nan 8.230 nan 0.000 0.434 29 A N -0.398 122.420 122.820 -0.004 0.000 1.835 29 A HA -0.248 4.073 4.320 0.002 0.000 0.215 29 A C 2.378 179.942 177.584 -0.034 0.000 1.199 29 A CA 1.919 53.947 52.037 -0.015 0.000 0.615 29 A CB -0.631 18.360 19.000 -0.015 0.000 0.838 29 A HN 0.436 nan 8.150 nan 0.000 0.444 30 R N -1.089 119.382 120.500 -0.048 0.000 2.117 30 R HA -0.182 4.159 4.340 0.002 0.000 0.243 30 R C 2.131 178.364 176.300 -0.113 0.000 1.143 30 R CA 1.552 57.601 56.100 -0.085 0.000 0.968 30 R CB -0.652 29.597 30.300 -0.085 0.000 0.863 30 R HN 0.535 nan 8.270 nan 0.000 0.444 31 L N 1.037 122.235 121.223 -0.041 0.000 1.994 31 L HA -0.169 4.172 4.340 0.002 0.000 0.208 31 L C 1.997 178.835 176.870 -0.055 0.000 1.071 31 L CA 1.681 56.522 54.840 0.002 0.000 0.745 31 L CB -0.315 41.810 42.059 0.110 0.000 0.892 31 L HN 0.124 nan 8.230 nan 0.000 0.431 32 L N -0.891 120.320 121.223 -0.020 0.000 2.079 32 L HA -0.245 4.096 4.340 0.002 0.000 0.210 32 L C 2.495 179.316 176.870 -0.082 0.000 1.081 32 L CA 1.555 56.383 54.840 -0.020 0.000 0.752 32 L CB -0.599 41.471 42.059 0.019 0.000 0.896 32 L HN 0.315 nan 8.230 nan 0.000 0.433 33 I N -1.129 119.379 120.570 -0.103 0.000 2.286 33 I HA -0.195 3.976 4.170 0.002 0.000 0.245 33 I C 2.336 178.337 176.117 -0.194 0.000 1.104 33 I CA 0.790 62.020 61.300 -0.117 0.000 1.397 33 I CB -0.159 37.785 38.000 -0.094 0.000 1.072 33 I HN -0.013 nan 8.210 nan 0.000 0.417 34 V N -0.527 119.181 119.914 -0.343 0.000 2.407 34 V HA -0.173 3.948 4.120 0.002 0.000 0.245 34 V C 0.331 176.045 176.094 -0.633 0.000 1.041 34 V CA 1.243 63.210 62.300 -0.555 0.000 1.040 34 V CB -0.508 30.788 31.823 -0.879 0.000 0.671 34 V HN 0.289 nan 8.190 nan 0.000 0.455 35 Y N -0.370 119.722 120.300 -0.346 0.000 2.902 35 Y HA 0.400 4.952 4.550 0.002 0.000 0.353 35 Y C -1.676 173.725 175.900 -0.831 0.000 1.116 35 Y CA -3.626 53.961 58.100 -0.855 0.000 1.222 35 Y CB -0.179 37.615 38.460 -1.109 0.000 1.302 35 Y HN 0.195 nan 8.280 nan 0.000 0.590 36 P HA -0.270 nan 4.420 nan 0.000 0.220 36 P C 1.439 178.740 177.300 0.002 0.000 1.155 36 P CA 2.517 65.578 63.100 -0.064 0.000 0.880 36 P CB -0.080 31.666 31.700 0.077 0.000 0.790 37 W N 0.013 121.393 121.300 0.133 0.000 2.341 37 W HA -0.191 4.469 4.660 0.001 0.000 0.283 37 W C 1.674 178.287 176.519 0.156 0.000 1.215 37 W CA 1.789 59.199 57.345 0.109 0.000 1.211 37 W CB -2.674 26.841 29.460 0.091 0.000 1.131 37 W HN -0.026 nan 8.180 nan 0.000 0.552 38 T N -1.544 112.916 114.554 -0.157 0.000 2.929 38 T HA -0.243 4.108 4.350 0.002 0.000 0.271 38 T C 1.569 176.408 174.700 0.231 0.000 1.085 38 T CA 1.673 63.846 62.100 0.121 0.000 1.125 38 T CB -0.676 68.194 68.868 0.003 0.000 0.874 38 T HN 0.504 nan 8.240 nan 0.000 0.494 39 Q N 0.541 120.427 119.800 0.143 0.000 2.181 39 Q HA -0.100 4.241 4.340 0.002 0.000 0.205 39 Q C 2.539 178.580 176.000 0.068 0.000 0.980 39 Q CA 1.199 57.092 55.803 0.149 0.000 0.862 39 Q CB -0.290 28.504 28.738 0.092 0.000 0.905 39 Q HN 0.551 nan 8.270 nan 0.000 0.429 40 R N -0.000 120.506 120.500 0.011 0.000 2.133 40 R HA -0.178 4.163 4.340 0.002 0.000 0.247 40 R C 1.436 177.549 176.300 -0.311 0.000 1.151 40 R CA 1.451 57.453 56.100 -0.164 0.000 0.971 40 R CB -0.116 30.019 30.300 -0.274 0.000 0.866 40 R HN 0.229 nan 8.270 nan 0.000 0.447 41 F N -1.485 118.277 119.950 -0.313 0.000 2.748 41 F HA 0.035 4.562 4.527 0.001 0.000 0.299 41 F C 0.536 175.822 175.800 -0.856 0.000 1.154 41 F CA 0.502 58.162 58.000 -0.566 0.000 1.446 41 F CB 0.318 38.879 39.000 -0.732 0.000 1.112 41 F HN -0.068 nan 8.300 nan 0.000 0.584 42 F N -0.984 118.870 119.950 -0.161 0.000 2.881 42 F HA 0.135 4.663 4.527 0.002 0.000 0.343 42 F C 1.704 177.299 175.800 -0.342 0.000 1.233 42 F CA -0.442 57.219 58.000 -0.564 0.000 1.262 42 F CB -0.208 38.251 39.000 -0.901 0.000 0.980 42 F HN -0.125 nan 8.300 nan 0.000 0.506 43 S N -0.877 114.795 115.700 -0.047 0.000 2.419 43 S HA -0.216 4.255 4.470 0.002 0.000 0.233 43 S C 2.010 176.675 174.600 0.109 0.000 1.016 43 S CA 1.289 59.503 58.200 0.023 0.000 0.974 43 S CB -0.638 62.557 63.200 -0.008 0.000 0.786 43 S HN 0.444 nan 8.310 nan 0.000 0.492 44 S N 0.368 116.168 115.700 0.165 0.000 2.660 44 S HA 0.212 4.683 4.470 0.002 0.000 0.228 44 S C 0.749 175.684 174.600 0.559 0.000 0.966 44 S CA -0.271 58.113 58.200 0.306 0.000 0.940 44 S CB -1.099 62.295 63.200 0.322 0.000 0.773 44 S HN 0.654 nan 8.310 nan 0.000 0.535 45 F N 1.627 121.633 119.950 0.093 0.000 2.641 45 F HA 0.369 4.897 4.527 0.001 0.000 0.302 45 F C 1.906 177.732 175.800 0.044 0.000 1.098 45 F CA -0.374 57.663 58.000 0.061 0.000 1.318 45 F CB 0.149 39.178 39.000 0.049 0.000 1.035 45 F HN 0.505 nan 8.300 nan 0.000 0.551 46 G N 1.762 110.697 108.800 0.225 0.000 2.556 46 G HA2 -0.398 3.563 3.960 0.002 0.000 0.283 46 G HA3 -0.398 3.563 3.960 0.002 0.000 0.283 46 G C -0.221 174.749 174.900 0.116 0.000 1.177 46 G CA -0.033 45.146 45.100 0.132 0.000 0.978 46 G HN 0.398 nan 8.290 nan 0.000 0.554 47 N N 0.725 119.477 118.700 0.087 0.000 2.483 47 N HA 0.482 5.223 4.740 0.002 0.000 0.264 47 N C 0.614 176.171 175.510 0.079 0.000 1.197 47 N CA 0.377 53.469 53.050 0.070 0.000 0.927 47 N CB 0.176 38.692 38.487 0.048 0.000 1.065 47 N HN 0.576 nan 8.380 nan 0.000 0.461 48 L N 2.309 123.573 121.223 0.068 0.000 3.524 48 L HA 0.158 4.499 4.340 0.002 0.000 0.337 48 L C 1.188 178.084 176.870 0.044 0.000 1.330 48 L CA -0.141 54.736 54.840 0.062 0.000 0.966 48 L CB 0.063 42.168 42.059 0.077 0.000 1.395 48 L HN 0.537 nan 8.230 nan 0.000 0.616 49 S N 0.297 116.020 115.700 0.038 0.000 2.419 49 S HA -0.045 4.426 4.470 0.002 0.000 0.233 49 S C 0.879 175.493 174.600 0.023 0.000 1.016 49 S CA 1.334 59.552 58.200 0.030 0.000 0.974 49 S CB 0.147 63.363 63.200 0.026 0.000 0.786 49 S HN 0.633 nan 8.310 nan 0.000 0.492 50 S N -1.423 114.289 115.700 0.020 0.000 2.607 50 S HA 0.593 5.064 4.470 0.002 0.000 0.273 50 S C -2.671 171.933 174.600 0.007 0.000 1.148 50 S CA -1.244 56.963 58.200 0.012 0.000 0.833 50 S CB 1.339 64.545 63.200 0.009 0.000 1.130 50 S HN -0.084 nan 8.310 nan 0.000 0.470 51 P HA -0.136 nan 4.420 nan 0.000 0.211 51 P C 1.679 178.976 177.300 -0.005 0.000 1.181 51 P CA 2.245 65.340 63.100 -0.009 0.000 0.929 51 P CB -0.380 31.310 31.700 -0.015 0.000 0.789 52 T N -1.523 113.028 114.554 -0.004 0.000 2.822 52 T HA -0.176 4.175 4.350 0.002 0.000 0.270 52 T C 1.610 176.311 174.700 0.002 0.000 1.064 52 T CA 1.462 63.560 62.100 -0.003 0.000 1.131 52 T CB -0.888 67.978 68.868 -0.003 0.000 0.858 52 T HN 0.038 nan 8.240 nan 0.000 0.483 53 A N -0.096 122.728 122.820 0.007 0.000 2.119 53 A HA 0.233 4.554 4.320 0.002 0.000 0.216 53 A C 2.108 179.703 177.584 0.018 0.000 1.152 53 A CA 0.632 52.677 52.037 0.013 0.000 0.708 53 A CB -0.344 18.666 19.000 0.017 0.000 0.805 53 A HN 0.647 nan 8.150 nan 0.000 0.460 54 I N -0.673 119.906 120.570 0.015 0.000 2.628 54 I HA -0.077 4.094 4.170 0.002 0.000 0.255 54 I C 1.776 177.901 176.117 0.013 0.000 1.119 54 I CA 0.178 61.491 61.300 0.021 0.000 1.448 54 I CB -0.139 37.870 38.000 0.015 0.000 1.133 54 I HN 0.148 nan 8.210 nan 0.000 0.438 55 L N 0.953 122.178 121.223 0.003 0.000 2.043 55 L HA -0.167 4.174 4.340 0.002 0.000 0.212 55 L C 2.620 179.490 176.870 0.000 0.000 1.075 55 L CA 2.346 57.185 54.840 -0.001 0.000 0.752 55 L CB -2.298 39.758 42.059 -0.006 0.000 0.891 55 L HN 0.283 nan 8.230 nan 0.000 0.432 56 G N -0.815 107.985 108.800 0.001 0.000 2.403 56 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 56 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 56 G C 0.881 175.780 174.900 -0.001 0.000 1.154 56 G CA 0.071 45.170 45.100 -0.001 0.000 0.784 56 G HN 0.522 nan 8.290 nan 0.000 0.538 57 N N 1.778 120.483 118.700 0.009 0.000 2.332 57 N HA -0.007 4.734 4.740 0.002 0.000 0.274 57 N C -0.968 174.534 175.510 -0.013 0.000 1.351 57 N CA -0.555 52.500 53.050 0.008 0.000 0.875 57 N CB 1.216 39.728 38.487 0.041 0.000 1.140 57 N HN 0.078 nan 8.380 nan 0.000 0.489 58 P HA -0.161 nan 4.420 nan 0.000 0.226 58 P C 1.064 178.306 177.300 -0.096 0.000 1.153 58 P CA 0.936 64.005 63.100 -0.051 0.000 0.777 58 P CB 0.254 31.925 31.700 -0.047 0.000 0.794 59 M N -0.815 118.689 119.600 -0.159 0.000 2.287 59 M HA -0.043 4.438 4.480 0.002 0.000 0.266 59 M C 2.126 178.252 176.300 -0.290 0.000 1.079 59 M CA 0.970 56.049 55.300 -0.368 0.000 1.146 59 M CB -0.857 31.353 32.600 -0.649 0.000 1.374 59 M HN -0.150 nan 8.290 nan 0.000 0.435 60 V N 0.504 120.377 119.914 -0.068 0.000 2.237 60 V HA -0.276 3.845 4.120 0.002 0.000 0.245 60 V C 2.377 178.499 176.094 0.047 0.000 1.046 60 V CA 1.737 64.083 62.300 0.076 0.000 1.007 60 V CB -0.693 31.174 31.823 0.074 0.000 0.638 60 V HN 0.446 nan 8.190 nan 0.000 0.445 61 R N 0.189 120.694 120.500 0.008 0.000 2.091 61 R HA -0.175 4.166 4.340 0.002 0.000 0.238 61 R C 2.412 178.716 176.300 0.007 0.000 1.136 61 R CA 1.573 57.675 56.100 0.005 0.000 0.959 61 R CB -0.690 29.605 30.300 -0.010 0.000 0.856 61 R HN 0.556 nan 8.270 nan 0.000 0.437 62 A N 0.600 123.413 122.820 -0.011 0.000 1.845 62 A HA -0.247 4.074 4.320 0.002 0.000 0.215 62 A C 1.992 179.601 177.584 0.042 0.000 1.195 62 A CA 1.861 53.895 52.037 -0.004 0.000 0.616 62 A CB -0.874 18.100 19.000 -0.043 0.000 0.832 62 A HN 0.428 nan 8.150 nan 0.000 0.443 63 H N -0.319 118.736 119.070 -0.024 0.000 2.387 63 H HA -0.036 4.521 4.556 0.001 0.000 0.299 63 H C 2.117 177.492 175.328 0.078 0.000 1.099 63 H CA 1.769 57.852 56.048 0.059 0.000 1.315 63 H CB -0.568 29.273 29.762 0.131 0.000 1.380 63 H HN 0.374 nan 8.280 nan 0.000 0.513 64 G N 0.728 109.562 108.800 0.056 0.000 2.491 64 G HA2 -0.407 3.554 3.960 0.002 0.000 0.218 64 G HA3 -0.407 3.554 3.960 0.002 0.000 0.218 64 G C 1.648 176.547 174.900 -0.001 0.000 1.180 64 G CA 1.386 46.497 45.100 0.019 0.000 0.774 64 G HN 0.643 nan 8.290 nan 0.000 0.562 65 K N 0.333 120.738 120.400 0.009 0.000 2.148 65 K HA 0.081 4.402 4.320 0.002 0.000 0.204 65 K C 2.257 178.880 176.600 0.037 0.000 1.050 65 K CA 1.438 57.741 56.287 0.027 0.000 0.942 65 K CB -0.184 32.327 32.500 0.019 0.000 0.724 65 K HN 0.285 nan 8.250 nan 0.000 0.446 66 K N 1.021 121.416 120.400 -0.009 0.000 2.026 66 K HA -0.090 4.231 4.320 0.002 0.000 0.208 66 K C 2.007 178.613 176.600 0.010 0.000 1.048 66 K CA 1.389 57.672 56.287 -0.006 0.000 0.929 66 K CB -0.083 32.395 32.500 -0.037 0.000 0.713 66 K HN 0.069 nan 8.250 nan 0.000 0.439 67 V N 1.609 121.476 119.914 -0.078 0.000 2.332 67 V HA -0.255 3.866 4.120 0.002 0.000 0.248 67 V C 2.266 178.523 176.094 0.271 0.000 1.055 67 V CA 1.447 63.781 62.300 0.057 0.000 1.038 67 V CB -0.332 31.507 31.823 0.026 0.000 0.651 67 V HN 0.340 nan 8.190 nan 0.000 0.450 68 L N 0.787 122.140 121.223 0.216 0.000 2.093 68 L HA -0.114 4.227 4.340 0.002 0.000 0.208 68 L C 2.663 179.812 176.870 0.466 0.000 1.085 68 L CA 2.690 57.708 54.840 0.296 0.000 0.755 68 L CB -1.054 41.096 42.059 0.152 0.000 0.904 68 L HN 0.606 nan 8.230 nan 0.000 0.435 69 T N -3.550 111.212 114.554 0.347 0.000 3.007 69 T HA -0.113 4.238 4.350 0.002 0.000 0.270 69 T C 2.014 176.905 174.700 0.319 0.000 1.107 69 T CA 0.998 63.328 62.100 0.382 0.000 1.118 69 T CB -0.796 68.208 68.868 0.227 0.000 0.889 69 T HN 0.518 nan 8.240 nan 0.000 0.506 70 S N 1.253 117.121 115.700 0.281 0.000 2.383 70 S HA -0.047 4.424 4.470 0.002 0.000 0.227 70 S C 1.617 176.314 174.600 0.163 0.000 1.026 70 S CA 0.354 58.648 58.200 0.156 0.000 0.981 70 S CB -1.093 62.197 63.200 0.149 0.000 0.818 70 S HN 0.410 nan 8.310 nan 0.000 0.472 71 F N 2.925 122.944 119.950 0.115 0.000 2.333 71 F HA 0.148 4.676 4.527 0.002 0.000 0.300 71 F C 2.626 178.213 175.800 -0.354 0.000 1.083 71 F CA 0.500 58.472 58.000 -0.046 0.000 1.395 71 F CB -1.007 37.975 39.000 -0.030 0.000 1.056 71 F HN 0.387 nan 8.300 nan 0.000 0.529 72 G N -0.303 108.463 108.800 -0.056 0.000 2.422 72 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 72 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 72 G C 1.364 176.188 174.900 -0.127 0.000 1.146 72 G CA 1.124 46.153 45.100 -0.118 0.000 0.769 72 G HN 0.269 nan 8.290 nan 0.000 0.547 73 D N 0.866 121.228 120.400 -0.062 0.000 2.277 73 D HA 0.087 4.728 4.640 0.002 0.000 0.208 73 D C 2.667 178.920 176.300 -0.078 0.000 0.962 73 D CA 0.845 54.792 54.000 -0.087 0.000 0.865 73 D CB -0.098 40.606 40.800 -0.160 0.000 0.939 73 D HN 0.343 nan 8.370 nan 0.000 0.510 74 A N 1.009 123.791 122.820 -0.063 0.000 1.840 74 A HA -0.101 4.220 4.320 0.002 0.000 0.214 74 A C 2.463 179.884 177.584 -0.272 0.000 1.198 74 A CA 0.950 52.929 52.037 -0.095 0.000 0.608 74 A CB -0.828 18.055 19.000 -0.195 0.000 0.839 74 A HN 0.110 nan 8.150 nan 0.000 0.443 75 V N 0.410 120.078 119.914 -0.410 0.000 2.568 75 V HA -0.279 3.842 4.120 0.002 0.000 0.253 75 V C 2.466 178.369 176.094 -0.318 0.000 1.072 75 V CA 2.384 64.393 62.300 -0.485 0.000 1.084 75 V CB -0.837 30.549 31.823 -0.729 0.000 0.676 75 V HN 0.566 nan 8.190 nan 0.000 0.469 76 K N 1.963 122.227 120.400 -0.226 0.000 2.059 76 K HA -0.184 4.137 4.320 0.002 0.000 0.212 76 K C 0.552 177.080 176.600 -0.121 0.000 1.050 76 K CA 2.018 58.230 56.287 -0.126 0.000 0.927 76 K CB -0.185 32.264 32.500 -0.086 0.000 0.714 76 K HN 0.839 nan 8.250 nan 0.000 0.447 77 N N -1.063 117.554 118.700 -0.138 0.000 2.751 77 N HA 0.120 4.861 4.740 0.002 0.000 0.234 77 N C -0.375 175.042 175.510 -0.154 0.000 1.403 77 N CA -0.143 52.836 53.050 -0.119 0.000 0.747 77 N CB -0.167 38.282 38.487 -0.062 0.000 1.326 77 N HN -0.076 nan 8.380 nan 0.000 0.532 78 L N -0.827 120.220 121.223 -0.293 0.000 2.671 78 L HA -0.109 4.232 4.340 0.002 0.000 0.236 78 L C 0.063 176.851 176.870 -0.136 0.000 1.178 78 L CA 1.135 55.700 54.840 -0.458 0.000 0.829 78 L CB -0.134 41.293 42.059 -1.054 0.000 0.956 78 L HN 0.493 nan 8.230 nan 0.000 0.455 79 D N -0.568 119.817 120.400 -0.024 0.000 2.892 79 D HA 0.119 4.760 4.640 0.002 0.000 0.291 79 D C 0.182 176.518 176.300 0.061 0.000 1.341 79 D CA 0.162 54.218 54.000 0.093 0.000 0.844 79 D CB 0.534 41.384 40.800 0.083 0.000 1.093 79 D HN 0.162 nan 8.370 nan 0.000 0.480 80 N N -0.346 118.385 118.700 0.050 0.000 1.975 80 N HA 0.099 4.840 4.740 0.002 0.000 0.220 80 N C 1.265 176.818 175.510 0.073 0.000 1.413 80 N CA -0.029 53.050 53.050 0.047 0.000 0.722 80 N CB 0.446 38.945 38.487 0.020 0.000 1.151 80 N HN -0.034 nan 8.380 nan 0.000 0.557 81 I N 0.524 121.145 120.570 0.085 0.000 2.151 81 I HA -0.315 3.856 4.170 0.002 0.000 0.243 81 I C 2.559 178.783 176.117 0.179 0.000 1.080 81 I CA 1.185 62.564 61.300 0.131 0.000 1.339 81 I CB -0.218 37.778 38.000 -0.007 0.000 1.039 81 I HN 0.216 nan 8.210 nan 0.000 0.409 82 K N 2.121 122.582 120.400 0.102 0.000 2.015 82 K HA -0.263 4.058 4.320 0.002 0.000 0.216 82 K C 1.636 178.304 176.600 0.113 0.000 1.052 82 K CA 2.709 59.054 56.287 0.096 0.000 0.937 82 K CB -0.652 31.895 32.500 0.077 0.000 0.719 82 K HN 0.371 nan 8.250 nan 0.000 0.446 83 N N 0.285 119.036 118.700 0.084 0.000 2.223 83 N HA -0.120 4.621 4.740 0.002 0.000 0.185 83 N C 1.600 177.135 175.510 0.043 0.000 1.016 83 N CA 1.982 55.064 53.050 0.055 0.000 0.863 83 N CB -0.512 37.995 38.487 0.034 0.000 0.983 83 N HN 0.568 nan 8.380 nan 0.000 0.429 84 T N -3.318 111.276 114.554 0.067 0.000 3.113 84 T HA 0.084 4.435 4.350 0.002 0.000 0.256 84 T C 0.759 175.349 174.700 -0.184 0.000 1.131 84 T CA 0.510 62.583 62.100 -0.045 0.000 1.074 84 T CB -0.279 68.556 68.868 -0.055 0.000 0.944 84 T HN 0.111 nan 8.240 nan 0.000 0.516 85 F N 0.134 120.047 119.950 -0.061 0.000 2.729 85 F HA 0.671 5.198 4.527 0.001 0.000 0.315 85 F C 2.181 177.953 175.800 -0.046 0.000 1.102 85 F CA -0.712 57.245 58.000 -0.071 0.000 1.204 85 F CB -0.035 38.895 39.000 -0.117 0.000 1.052 85 F HN 0.179 nan 8.300 nan 0.000 0.551 86 A N 0.523 123.406 122.820 0.106 0.000 1.892 86 A HA -0.293 4.028 4.320 0.002 0.000 0.218 86 A C 2.131 179.737 177.584 0.038 0.000 1.188 86 A CA 2.295 54.368 52.037 0.060 0.000 0.631 86 A CB -0.573 18.447 19.000 0.033 0.000 0.822 86 A HN 0.384 nan 8.150 nan 0.000 0.447 87 Q N -0.197 119.610 119.800 0.011 0.000 2.170 87 Q HA -0.021 4.320 4.340 0.002 0.000 0.203 87 Q C 1.654 177.670 176.000 0.027 0.000 0.976 87 Q CA 1.055 56.857 55.803 -0.000 0.000 0.858 87 Q CB -0.801 27.921 28.738 -0.027 0.000 0.907 87 Q HN 0.458 nan 8.270 nan 0.000 0.433 88 L N 0.970 122.228 121.223 0.059 0.000 2.109 88 L HA -0.001 4.340 4.340 0.002 0.000 0.207 88 L C 2.278 179.291 176.870 0.239 0.000 1.086 88 L CA 1.995 56.931 54.840 0.160 0.000 0.760 88 L CB -1.346 40.838 42.059 0.209 0.000 0.910 88 L HN 0.497 nan 8.230 nan 0.000 0.437 89 S N -1.191 114.597 115.700 0.146 0.000 2.387 89 S HA -0.209 4.262 4.470 0.002 0.000 0.226 89 S C 1.865 176.497 174.600 0.054 0.000 1.026 89 S CA 1.091 59.358 58.200 0.112 0.000 0.972 89 S CB -0.305 62.934 63.200 0.066 0.000 0.814 89 S HN 0.416 nan 8.310 nan 0.000 0.477 90 E N 1.304 121.510 120.200 0.010 0.000 2.070 90 E HA -0.198 4.153 4.350 0.002 0.000 0.197 90 E C 2.009 178.566 176.600 -0.072 0.000 1.004 90 E CA 1.842 58.211 56.400 -0.052 0.000 0.805 90 E CB -0.410 29.269 29.700 -0.035 0.000 0.744 90 E HN 0.728 nan 8.360 nan 0.000 0.451 91 L N -1.805 119.395 121.223 -0.038 0.000 2.095 91 L HA 0.035 4.376 4.340 0.002 0.000 0.204 91 L C 2.034 178.848 176.870 -0.094 0.000 1.080 91 L CA 1.807 56.596 54.840 -0.085 0.000 0.759 91 L CB -1.107 40.887 42.059 -0.108 0.000 0.914 91 L HN 0.051 nan 8.230 nan 0.000 0.439 92 H N -1.358 117.736 119.070 0.041 0.000 2.456 92 H HA -0.100 4.457 4.556 0.002 0.000 0.296 92 H C 2.219 177.615 175.328 0.113 0.000 1.079 92 H CA 1.697 57.828 56.048 0.139 0.000 1.322 92 H CB -0.044 29.874 29.762 0.261 0.000 1.388 92 H HN 0.587 nan 8.280 nan 0.000 0.538 93 C N -0.004 119.277 119.300 -0.032 0.000 2.664 93 C HA -0.016 4.445 4.460 0.002 0.000 0.285 93 C C 1.972 176.551 174.990 -0.685 0.000 1.386 93 C CA 0.540 59.217 59.018 -0.568 0.000 1.753 93 C CB -0.225 26.830 27.740 -1.141 0.000 2.115 93 C HN 0.523 nan 8.230 nan 0.000 0.577 94 D N 0.693 120.787 120.400 -0.510 0.000 2.194 94 D HA -0.021 4.620 4.640 0.002 0.000 0.204 94 D C 1.933 177.979 176.300 -0.423 0.000 0.964 94 D CA 0.987 54.707 54.000 -0.467 0.000 0.846 94 D CB -0.247 40.421 40.800 -0.220 0.000 0.962 94 D HN 0.457 nan 8.370 nan 0.000 0.490 95 K N 0.522 120.770 120.400 -0.253 0.000 2.118 95 K HA 0.070 4.391 4.320 0.002 0.000 0.214 95 K C 1.739 178.382 176.600 0.071 0.000 1.023 95 K CA 0.334 56.586 56.287 -0.058 0.000 0.948 95 K CB -0.601 31.878 32.500 -0.036 0.000 0.851 95 K HN -0.161 nan 8.250 nan 0.000 0.455 96 L N 0.939 122.203 121.223 0.067 0.000 2.131 96 L HA -0.044 4.297 4.340 0.002 0.000 0.210 96 L C 0.144 177.263 176.870 0.415 0.000 1.092 96 L CA 1.595 56.576 54.840 0.235 0.000 0.759 96 L CB -1.720 40.446 42.059 0.178 0.000 0.903 96 L HN 0.575 nan 8.230 nan 0.000 0.435 97 H N -2.709 116.486 119.070 0.207 0.000 2.880 97 H HA -0.097 4.460 4.556 0.001 0.000 0.304 97 H C 0.112 175.614 175.328 0.290 0.000 1.259 97 H CA 0.055 56.248 56.048 0.241 0.000 1.153 97 H CB -1.929 27.938 29.762 0.175 0.000 1.395 97 H HN 0.009 nan 8.280 nan 0.000 0.420 98 V N 0.754 120.831 119.914 0.273 0.000 2.655 98 V HA -0.035 4.086 4.120 0.002 0.000 0.300 98 V C 1.205 177.231 176.094 -0.114 0.000 1.044 98 V CA 0.122 62.407 62.300 -0.025 0.000 1.095 98 V CB 1.134 32.842 31.823 -0.192 0.000 0.952 98 V HN 0.435 nan 8.190 nan 0.000 0.485 99 D N 5.878 126.173 120.400 -0.176 0.000 2.348 99 D HA 0.137 4.778 4.640 0.002 0.000 0.253 99 D C -1.614 174.290 176.300 -0.660 0.000 1.161 99 D CA -1.524 52.295 54.000 -0.301 0.000 0.876 99 D CB 2.042 42.748 40.800 -0.158 0.000 1.160 99 D HN 0.257 nan 8.370 nan 0.000 0.459 100 P HA -0.190 nan 4.420 nan 0.000 0.218 100 P C 1.072 178.041 177.300 -0.552 0.000 1.150 100 P CA 0.827 63.394 63.100 -0.889 0.000 0.841 100 P CB 0.292 31.688 31.700 -0.508 0.000 0.784 101 E N -0.457 119.534 120.200 -0.348 0.000 2.171 101 E HA -0.206 4.145 4.350 0.002 0.000 0.197 101 E C 1.424 177.937 176.600 -0.146 0.000 0.997 101 E CA 1.285 57.575 56.400 -0.183 0.000 0.810 101 E CB -0.693 28.927 29.700 -0.135 0.000 0.738 101 E HN 0.412 nan 8.360 nan 0.000 0.467 102 N N -0.646 117.920 118.700 -0.223 0.000 2.354 102 N HA -0.075 4.666 4.740 0.002 0.000 0.179 102 N C 1.475 176.998 175.510 0.021 0.000 1.021 102 N CA 0.572 53.563 53.050 -0.097 0.000 0.887 102 N CB -0.175 38.256 38.487 -0.093 0.000 0.974 102 N HN 0.072 nan 8.380 nan 0.000 0.437 103 F N 1.430 121.363 119.950 -0.029 0.000 2.102 103 F HA -0.026 4.502 4.527 0.001 0.000 0.298 103 F C 2.523 178.333 175.800 0.016 0.000 1.105 103 F CA 0.755 58.743 58.000 -0.021 0.000 1.239 103 F CB -0.786 38.180 39.000 -0.058 0.000 0.991 103 F HN 0.023 nan 8.300 nan 0.000 0.474 104 R N 1.563 122.176 120.500 0.188 0.000 2.080 104 R HA -0.180 4.161 4.340 0.002 0.000 0.236 104 R C 2.235 178.596 176.300 0.102 0.000 1.137 104 R CA 1.623 57.794 56.100 0.119 0.000 0.943 104 R CB -1.115 29.219 30.300 0.056 0.000 0.846 104 R HN 0.334 nan 8.270 nan 0.000 0.431 105 L N 0.804 122.055 121.223 0.047 0.000 1.990 105 L HA -0.261 4.080 4.340 0.002 0.000 0.213 105 L C 2.685 179.648 176.870 0.155 0.000 1.072 105 L CA 1.438 56.291 54.840 0.022 0.000 0.755 105 L CB -0.718 41.238 42.059 -0.171 0.000 0.889 105 L HN 0.220 nan 8.230 nan 0.000 0.432 106 L N 0.373 121.698 121.223 0.170 0.000 2.017 106 L HA -0.089 4.252 4.340 0.002 0.000 0.208 106 L C 2.390 179.357 176.870 0.162 0.000 1.073 106 L CA 2.218 57.169 54.840 0.185 0.000 0.745 106 L CB -1.258 40.928 42.059 0.212 0.000 0.894 106 L HN 0.164 nan 8.230 nan 0.000 0.432 107 G N -1.060 107.848 108.800 0.180 0.000 2.469 107 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 107 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 107 G C 1.288 176.271 174.900 0.138 0.000 1.150 107 G CA 0.997 46.203 45.100 0.176 0.000 0.763 107 G HN 0.440 nan 8.290 nan 0.000 0.561 108 D N 0.448 120.930 120.400 0.137 0.000 2.097 108 D HA -0.052 4.589 4.640 0.002 0.000 0.195 108 D C 2.571 178.929 176.300 0.097 0.000 0.989 108 D CA 0.424 54.499 54.000 0.125 0.000 0.827 108 D CB -0.235 40.647 40.800 0.137 0.000 0.966 108 D HN 0.364 nan 8.370 nan 0.000 0.456 109 I N 0.939 121.571 120.570 0.103 0.000 2.163 109 I HA -0.225 3.946 4.170 0.002 0.000 0.243 109 I C 2.490 178.595 176.117 -0.020 0.000 1.085 109 I CA 0.525 61.852 61.300 0.045 0.000 1.347 109 I CB -0.159 37.876 38.000 0.057 0.000 1.044 109 I HN 0.100 nan 8.210 nan 0.000 0.408 110 L N 1.124 122.337 121.223 -0.016 0.000 2.021 110 L HA -0.275 4.066 4.340 0.002 0.000 0.215 110 L C 2.598 179.385 176.870 -0.139 0.000 1.074 110 L CA 2.216 57.000 54.840 -0.094 0.000 0.760 110 L CB -0.618 41.381 42.059 -0.100 0.000 0.889 110 L HN 0.214 nan 8.230 nan 0.000 0.433 111 I N 0.277 120.822 120.570 -0.043 0.000 2.163 111 I HA -0.335 3.836 4.170 0.002 0.000 0.243 111 I C 2.779 178.807 176.117 -0.148 0.000 1.085 111 I CA 1.457 62.739 61.300 -0.028 0.000 1.347 111 I CB -1.018 37.066 38.000 0.140 0.000 1.044 111 I HN 0.296 nan 8.210 nan 0.000 0.408 112 I N 0.204 120.723 120.570 -0.086 0.000 2.208 112 I HA -0.266 3.905 4.170 0.002 0.000 0.245 112 I C 2.644 178.625 176.117 -0.226 0.000 1.097 112 I CA 1.032 62.267 61.300 -0.110 0.000 1.363 112 I CB -0.426 37.539 38.000 -0.058 0.000 1.051 112 I HN 0.007 nan 8.210 nan 0.000 0.413 113 V N 1.170 120.927 119.914 -0.262 0.000 2.295 113 V HA -0.285 3.836 4.120 0.002 0.000 0.246 113 V C 2.435 178.225 176.094 -0.507 0.000 1.049 113 V CA 1.793 63.863 62.300 -0.384 0.000 1.024 113 V CB -0.487 31.138 31.823 -0.330 0.000 0.648 113 V HN 0.360 nan 8.190 nan 0.000 0.447 114 L N 0.099 121.011 121.223 -0.519 0.000 2.012 114 L HA -0.211 4.130 4.340 0.002 0.000 0.210 114 L C 2.728 179.178 176.870 -0.700 0.000 1.073 114 L CA 1.723 56.184 54.840 -0.632 0.000 0.748 114 L CB -0.877 40.543 42.059 -1.066 0.000 0.891 114 L HN 0.383 nan 8.230 nan 0.000 0.431 115 A N -0.137 122.161 122.820 -0.870 0.000 2.024 115 A HA -0.177 4.144 4.320 0.002 0.000 0.220 115 A C 2.415 179.910 177.584 -0.147 0.000 1.164 115 A CA 1.839 53.592 52.037 -0.472 0.000 0.643 115 A CB -0.566 18.344 19.000 -0.150 0.000 0.806 115 A HN 0.450 nan 8.150 nan 0.000 0.451 116 A N -1.868 120.843 122.820 -0.180 0.000 2.072 116 A HA 0.028 4.349 4.320 0.002 0.000 0.216 116 A C 1.802 179.412 177.584 0.043 0.000 1.156 116 A CA 1.093 53.083 52.037 -0.080 0.000 0.701 116 A CB -0.619 18.304 19.000 -0.130 0.000 0.816 116 A HN 0.752 nan 8.150 nan 0.000 0.458 117 H N -3.086 115.925 119.070 -0.097 0.000 2.520 117 H HA 0.142 4.699 4.556 0.002 0.000 0.279 117 H C 0.432 175.548 175.328 -0.354 0.000 0.990 117 H CA 0.581 56.502 56.048 -0.211 0.000 1.288 117 H CB 0.250 29.864 29.762 -0.245 0.000 1.446 117 H HN 0.538 nan 8.280 nan 0.000 0.538 118 F N 0.112 120.042 119.950 -0.032 0.000 2.661 118 F HA 0.389 4.917 4.527 0.002 0.000 0.306 118 F C 1.502 177.326 175.800 0.040 0.000 1.094 118 F CA 0.270 58.269 58.000 -0.002 0.000 1.254 118 F CB 0.052 39.057 39.000 0.007 0.000 1.040 118 F HN 0.107 nan 8.300 nan 0.000 0.562 119 A N 1.335 124.249 122.820 0.156 0.000 5.330 119 A HA -0.434 3.886 4.320 0.002 0.000 0.357 119 A C 1.999 179.687 177.584 0.174 0.000 1.623 119 A CA 2.363 54.475 52.037 0.125 0.000 0.744 119 A CB -1.275 17.766 19.000 0.069 0.000 1.497 119 A HN 0.431 nan 8.150 nan 0.000 0.422 120 K N 0.766 121.243 120.400 0.128 0.000 2.515 120 K HA -0.074 4.247 4.320 0.002 0.000 0.196 120 K C 1.669 178.354 176.600 0.142 0.000 1.038 120 K CA 1.288 57.648 56.287 0.120 0.000 0.967 120 K CB -0.099 32.447 32.500 0.078 0.000 0.780 120 K HN 0.732 nan 8.250 nan 0.000 0.483 121 E N 0.460 120.776 120.200 0.194 0.000 2.481 121 E HA -0.077 4.274 4.350 0.002 0.000 0.195 121 E C -0.303 176.440 176.600 0.238 0.000 1.047 121 E CA -0.029 56.493 56.400 0.203 0.000 0.867 121 E CB 0.153 30.004 29.700 0.252 0.000 0.858 121 E HN 0.095 nan 8.360 nan 0.000 0.513 122 F N 2.786 122.780 119.950 0.073 0.000 2.467 122 F HA 0.190 4.718 4.527 0.001 0.000 0.349 122 F C -0.021 175.797 175.800 0.031 0.000 1.182 122 F CA -0.712 57.297 58.000 0.015 0.000 1.279 122 F CB -0.237 38.762 39.000 -0.001 0.000 1.626 122 F HN -0.143 nan 8.300 nan 0.000 0.596 123 T N 2.100 116.572 114.554 -0.135 0.000 2.856 123 T HA 0.186 4.537 4.350 0.002 0.000 0.306 123 T C -1.630 172.935 174.700 -0.225 0.000 1.062 123 T CA -1.386 60.643 62.100 -0.119 0.000 1.083 123 T CB 1.192 70.025 68.868 -0.058 0.000 0.984 123 T HN 0.200 nan 8.240 nan 0.000 0.542 124 P HA -0.114 nan 4.420 nan 0.000 0.216 124 P C 0.851 178.081 177.300 -0.117 0.000 1.154 124 P CA 1.358 64.395 63.100 -0.105 0.000 0.865 124 P CB -0.089 31.585 31.700 -0.043 0.000 0.789 125 D N -1.668 118.679 120.400 -0.088 0.000 2.117 125 D HA -0.167 4.474 4.640 0.002 0.000 0.197 125 D C 2.041 178.293 176.300 -0.080 0.000 0.987 125 D CA 0.899 54.863 54.000 -0.060 0.000 0.829 125 D CB -1.189 39.591 40.800 -0.033 0.000 0.961 125 D HN 0.151 nan 8.370 nan 0.000 0.460 126 C N 0.554 119.762 119.300 -0.154 0.000 2.432 126 C HA -0.145 4.316 4.460 0.002 0.000 0.277 126 C C 2.635 177.473 174.990 -0.253 0.000 1.249 126 C CA 1.154 60.070 59.018 -0.170 0.000 1.725 126 C CB -1.062 26.494 27.740 -0.306 0.000 2.028 126 C HN 0.357 nan 8.230 nan 0.000 0.477 127 Q N 0.440 119.881 119.800 -0.598 0.000 2.045 127 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 127 Q C 2.303 178.313 176.000 0.017 0.000 0.991 127 Q CA 2.379 57.958 55.803 -0.373 0.000 0.851 127 Q CB -0.392 28.205 28.738 -0.236 0.000 0.911 127 Q HN 0.715 nan 8.270 nan 0.000 0.418 128 A N 0.803 123.615 122.820 -0.014 0.000 1.917 128 A HA -0.191 4.130 4.320 0.002 0.000 0.219 128 A C 2.319 179.942 177.584 0.065 0.000 1.182 128 A CA 1.981 54.037 52.037 0.031 0.000 0.633 128 A CB -1.140 17.860 19.000 0.000 0.000 0.819 128 A HN 0.623 nan 8.150 nan 0.000 0.448 129 A N -1.564 121.293 122.820 0.062 0.000 1.902 129 A HA -0.145 4.176 4.320 0.002 0.000 0.217 129 A C 1.947 179.524 177.584 -0.012 0.000 1.181 129 A CA 1.486 53.544 52.037 0.036 0.000 0.623 129 A CB -0.828 18.156 19.000 -0.026 0.000 0.818 129 A HN 0.743 nan 8.150 nan 0.000 0.443 130 W N -0.253 121.103 121.300 0.093 0.000 2.418 130 W HA -0.051 4.610 4.660 0.002 0.000 0.292 130 W C 2.602 179.208 176.519 0.146 0.000 1.213 130 W CA 1.001 58.428 57.345 0.136 0.000 1.283 130 W CB -0.232 29.338 29.460 0.184 0.000 1.119 130 W HN 0.290 nan 8.180 nan 0.000 0.542 131 Q N 0.846 120.822 119.800 0.294 0.000 2.045 131 Q HA -0.259 4.082 4.340 0.002 0.000 0.206 131 Q C 2.070 178.159 176.000 0.148 0.000 0.991 131 Q CA 1.888 57.811 55.803 0.200 0.000 0.851 131 Q CB -0.860 27.960 28.738 0.137 0.000 0.911 131 Q HN 0.384 nan 8.270 nan 0.000 0.418 132 K N 0.289 120.755 120.400 0.110 0.000 2.020 132 K HA -0.208 4.113 4.320 0.002 0.000 0.212 132 K C 2.221 178.924 176.600 0.172 0.000 1.050 132 K CA 1.311 57.635 56.287 0.061 0.000 0.929 132 K CB -0.318 32.172 32.500 -0.017 0.000 0.714 132 K HN 0.080 nan 8.250 nan 0.000 0.443 133 L N 1.166 122.554 121.223 0.275 0.000 1.971 133 L HA -0.209 4.132 4.340 0.002 0.000 0.215 133 L C 2.192 179.165 176.870 0.172 0.000 1.072 133 L CA 1.617 56.597 54.840 0.233 0.000 0.758 133 L CB -0.831 41.162 42.059 -0.110 0.000 0.889 133 L HN 0.085 nan 8.230 nan 0.000 0.433 134 V N -0.159 119.900 119.914 0.242 0.000 2.317 134 V HA -0.396 3.725 4.120 0.002 0.000 0.251 134 V C 2.823 179.003 176.094 0.144 0.000 1.065 134 V CA 2.474 64.940 62.300 0.277 0.000 1.049 134 V CB -0.529 31.466 31.823 0.287 0.000 0.651 134 V HN 0.507 nan 8.190 nan 0.000 0.450 135 R N -1.244 119.323 120.500 0.113 0.000 2.062 135 R HA -0.069 4.272 4.340 0.002 0.000 0.229 135 R C 2.222 178.546 176.300 0.041 0.000 1.128 135 R CA 1.288 57.431 56.100 0.072 0.000 0.960 135 R CB -0.653 29.674 30.300 0.046 0.000 0.855 135 R HN 0.398 nan 8.270 nan 0.000 0.432 136 V N 0.941 120.871 119.914 0.026 0.000 2.720 136 V HA -0.183 3.938 4.120 0.002 0.000 0.256 136 V C 1.870 177.932 176.094 -0.054 0.000 1.082 136 V CA 1.465 63.770 62.300 0.008 0.000 1.101 136 V CB 0.044 31.910 31.823 0.072 0.000 0.693 136 V HN 0.136 nan 8.190 nan 0.000 0.479 137 V N 0.101 119.925 119.914 -0.149 0.000 2.302 137 V HA -0.078 4.043 4.120 0.002 0.000 0.243 137 V C 2.741 178.609 176.094 -0.377 0.000 1.036 137 V CA 1.699 63.736 62.300 -0.438 0.000 1.020 137 V CB -1.231 30.223 31.823 -0.617 0.000 0.657 137 V HN 0.565 nan 8.190 nan 0.000 0.453 138 A N -0.307 122.392 122.820 -0.202 0.000 1.978 138 A HA -0.322 3.999 4.320 0.002 0.000 0.220 138 A C 2.091 179.653 177.584 -0.035 0.000 1.170 138 A CA 2.418 54.363 52.037 -0.153 0.000 0.636 138 A CB -0.909 18.138 19.000 0.078 0.000 0.810 138 A HN 0.758 nan 8.150 nan 0.000 0.448 139 H N -0.544 118.486 119.070 -0.066 0.000 2.457 139 H HA 0.165 4.722 4.556 0.002 0.000 0.294 139 H C 2.052 177.363 175.328 -0.027 0.000 1.064 139 H CA 1.375 57.415 56.048 -0.014 0.000 1.330 139 H CB -0.050 29.700 29.762 -0.019 0.000 1.395 139 H HN 0.420 nan 8.280 nan 0.000 0.541 140 A N 0.001 122.791 122.820 -0.051 0.000 1.970 140 A HA 0.027 4.348 4.320 0.002 0.000 0.216 140 A C 2.317 179.843 177.584 -0.096 0.000 1.170 140 A CA 0.737 52.724 52.037 -0.082 0.000 0.645 140 A CB -0.418 18.481 19.000 -0.167 0.000 0.816 140 A HN 0.435 nan 8.150 nan 0.000 0.447 141 L N -0.850 120.245 121.223 -0.212 0.000 2.044 141 L HA -0.093 4.248 4.340 0.002 0.000 0.205 141 L C 3.014 179.950 176.870 0.111 0.000 1.075 141 L CA 0.860 55.563 54.840 -0.227 0.000 0.747 141 L CB -0.754 40.795 42.059 -0.851 0.000 0.903 141 L HN 0.460 nan 8.230 nan 0.000 0.435 142 A N 0.943 123.882 122.820 0.198 0.000 1.904 142 A HA -0.307 4.014 4.320 0.002 0.000 0.207 142 A C 1.927 179.739 177.584 0.379 0.000 1.231 142 A CA 2.329 54.592 52.037 0.375 0.000 0.655 142 A CB -0.841 18.200 19.000 0.068 0.000 0.875 142 A HN 0.547 nan 8.150 nan 0.000 0.478 143 R N -1.263 119.274 120.500 0.062 0.000 2.771 143 R HA -0.340 4.001 4.340 0.002 0.000 0.106 143 R C 1.493 177.884 176.300 0.153 0.000 0.463 143 R CA 2.802 58.922 56.100 0.032 0.000 0.247 143 R CB -1.503 28.763 30.300 -0.056 0.000 0.582 143 R HN 0.385 nan 8.270 nan 0.000 0.247 144 K N 0.096 120.575 120.400 0.132 0.000 2.520 144 K HA -0.153 4.168 4.320 0.002 0.000 0.197 144 K C 1.124 177.652 176.600 -0.119 0.000 1.044 144 K CA 1.890 58.160 56.287 -0.027 0.000 0.938 144 K CB -0.292 32.120 32.500 -0.148 0.000 0.767 144 K HN 0.741 nan 8.250 nan 0.000 0.481 145 Y N -2.012 118.280 120.300 -0.013 0.000 2.462 145 Y HA 0.174 4.726 4.550 0.002 0.000 0.261 145 Y C 0.946 176.786 175.900 -0.100 0.000 1.146 145 Y CA -0.286 57.769 58.100 -0.075 0.000 1.283 145 Y CB 0.439 38.817 38.460 -0.136 0.000 1.090 145 Y HN 0.084 nan 8.280 nan 0.000 0.526 146 H N 0.000 119.156 119.070 0.143 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.798 29.762 0.059 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496