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 3a59_1_H DATA FIRST_RESID 1 DATA SEQUENCE VQWSAEEKQL ISGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK EFTPECQAAW 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 0.000 175.834 176.094 -0.434 0.000 1.182 1 V CA 0.000 62.061 62.300 -0.398 0.000 1.235 1 V CB 0.000 31.542 31.823 -0.468 0.000 1.184 2 Q N 4.750 124.255 119.800 -0.492 0.000 2.323 2 Q HA 0.459 4.801 4.340 0.003 0.000 0.271 2 Q C -1.532 174.213 176.000 -0.425 0.000 1.048 2 Q CA -0.218 55.365 55.803 -0.366 0.000 0.792 2 Q CB 2.548 31.179 28.738 -0.178 0.000 1.280 2 Q HN 0.760 nan 8.270 nan 0.000 0.441 3 W N 1.555 122.824 121.300 -0.051 0.000 2.417 3 W HA 0.361 5.022 4.660 0.003 0.000 0.317 3 W C 1.034 177.527 176.519 -0.044 0.000 1.121 3 W CA -0.479 56.834 57.345 -0.055 0.000 1.208 3 W CB 1.133 30.554 29.460 -0.066 0.000 1.253 3 W HN 0.496 nan 8.180 nan 0.000 0.533 4 S N 1.349 117.169 115.700 0.200 0.000 2.624 4 S HA 0.526 4.997 4.470 0.003 0.000 0.263 4 S C 0.998 175.660 174.600 0.103 0.000 1.287 4 S CA -0.180 58.085 58.200 0.109 0.000 0.990 4 S CB 1.455 64.697 63.200 0.069 0.000 0.950 4 S HN 0.658 nan 8.310 nan 0.000 0.561 5 A N 0.572 123.426 122.820 0.058 0.000 1.968 5 A HA 0.043 4.365 4.320 0.003 0.000 0.217 5 A C 1.853 179.451 177.584 0.024 0.000 1.169 5 A CA 1.272 53.331 52.037 0.036 0.000 0.638 5 A CB -0.978 18.037 19.000 0.024 0.000 0.812 5 A HN 0.852 nan 8.150 nan 0.000 0.446 6 E N 0.430 120.647 120.200 0.028 0.000 2.347 6 E HA -0.052 4.300 4.350 0.003 0.000 0.196 6 E C 1.694 178.305 176.600 0.018 0.000 1.008 6 E CA 1.017 57.428 56.400 0.019 0.000 0.852 6 E CB -0.129 29.582 29.700 0.018 0.000 0.783 6 E HN 0.765 nan 8.360 nan 0.000 0.505 7 E N 0.917 121.142 120.200 0.041 0.000 2.005 7 E HA -0.093 4.259 4.350 0.003 0.000 0.191 7 E C 1.829 178.386 176.600 -0.071 0.000 0.987 7 E CA 0.888 57.314 56.400 0.043 0.000 0.814 7 E CB -0.074 29.747 29.700 0.201 0.000 0.772 7 E HN 0.079 nan 8.360 nan 0.000 0.453 8 K N 0.853 121.184 120.400 -0.114 0.000 2.015 8 K HA -0.310 4.012 4.320 0.003 0.000 0.216 8 K C 2.297 178.823 176.600 -0.124 0.000 1.052 8 K CA 1.914 58.067 56.287 -0.224 0.000 0.937 8 K CB -0.307 32.080 32.500 -0.188 0.000 0.719 8 K HN -0.026 nan 8.250 nan 0.000 0.446 9 Q N 1.121 120.887 119.800 -0.057 0.000 2.165 9 Q HA -0.246 4.096 4.340 0.003 0.000 0.215 9 Q C 1.881 177.879 176.000 -0.002 0.000 1.010 9 Q CA 1.821 57.612 55.803 -0.019 0.000 0.896 9 Q CB -0.488 28.247 28.738 -0.004 0.000 0.956 9 Q HN 0.213 nan 8.270 nan 0.000 0.413 10 L N -0.236 120.982 121.223 -0.008 0.000 1.961 10 L HA -0.090 4.252 4.340 0.003 0.000 0.210 10 L C 2.424 179.356 176.870 0.103 0.000 1.072 10 L CA 1.837 56.692 54.840 0.025 0.000 0.749 10 L CB -1.181 40.885 42.059 0.012 0.000 0.889 10 L HN 0.422 nan 8.230 nan 0.000 0.432 11 I N -0.725 119.863 120.570 0.030 0.000 2.163 11 I HA -0.348 3.824 4.170 0.003 0.000 0.243 11 I C 2.514 178.810 176.117 0.297 0.000 1.085 11 I CA 1.690 63.061 61.300 0.118 0.000 1.347 11 I CB -0.512 37.117 38.000 -0.619 0.000 1.044 11 I HN 0.377 nan 8.210 nan 0.000 0.408 12 S N 0.739 116.493 115.700 0.089 0.000 2.406 12 S HA -0.031 4.441 4.470 0.003 0.000 0.228 12 S C 2.183 176.902 174.600 0.199 0.000 1.020 12 S CA 0.722 59.023 58.200 0.168 0.000 0.965 12 S CB -1.083 62.139 63.200 0.035 0.000 0.798 12 S HN 0.474 nan 8.310 nan 0.000 0.488 13 G N 2.196 111.070 108.800 0.123 0.000 2.440 13 G HA2 -0.131 3.831 3.960 0.003 0.000 0.218 13 G HA3 -0.131 3.831 3.960 0.003 0.000 0.218 13 G C 1.415 176.373 174.900 0.097 0.000 1.154 13 G CA 0.999 46.153 45.100 0.091 0.000 0.767 13 G HN 0.424 nan 8.290 nan 0.000 0.552 14 L N -0.284 121.010 121.223 0.118 0.000 2.127 14 L HA 0.129 4.471 4.340 0.003 0.000 0.203 14 L C 2.341 179.267 176.870 0.094 0.000 1.080 14 L CA 1.140 55.947 54.840 -0.055 0.000 0.768 14 L CB -0.934 41.003 42.059 -0.203 0.000 0.924 14 L HN 0.573 nan 8.230 nan 0.000 0.444 15 W N 1.248 122.655 121.300 0.179 0.000 2.387 15 W HA -0.184 4.478 4.660 0.003 0.000 0.272 15 W C 1.681 178.289 176.519 0.147 0.000 1.224 15 W CA 1.328 58.811 57.345 0.230 0.000 1.210 15 W CB -0.312 29.327 29.460 0.297 0.000 1.125 15 W HN 0.272 nan 8.180 nan 0.000 0.572 16 G N 1.061 109.942 108.800 0.136 0.000 2.418 16 G HA2 -0.286 3.676 3.960 0.003 0.000 0.217 16 G HA3 -0.286 3.676 3.960 0.003 0.000 0.217 16 G C 1.273 176.146 174.900 -0.045 0.000 1.158 16 G CA 0.710 45.827 45.100 0.028 0.000 0.771 16 G HN 0.265 nan 8.290 nan 0.000 0.545 17 K N 0.315 120.749 120.400 0.056 0.000 2.577 17 K HA 0.356 4.678 4.320 0.003 0.000 0.210 17 K C -0.347 176.281 176.600 0.045 0.000 1.048 17 K CA -0.433 55.904 56.287 0.084 0.000 1.188 17 K CB 1.177 33.819 32.500 0.237 0.000 0.910 17 K HN 0.090 nan 8.250 nan 0.000 0.483 18 V N 1.529 121.369 119.914 -0.124 0.000 2.649 18 V HA 0.018 4.140 4.120 0.003 0.000 0.292 18 V C 0.194 176.093 176.094 -0.326 0.000 1.055 18 V CA -0.642 61.513 62.300 -0.243 0.000 1.023 18 V CB 1.180 32.689 31.823 -0.523 0.000 0.992 18 V HN 0.333 nan 8.190 nan 0.000 0.480 19 N N 2.866 121.358 118.700 -0.347 0.000 2.801 19 N HA 0.248 4.990 4.740 0.003 0.000 0.235 19 N C 0.751 176.102 175.510 -0.266 0.000 1.069 19 N CA -0.385 52.486 53.050 -0.299 0.000 0.946 19 N CB 1.029 39.328 38.487 -0.313 0.000 1.212 19 N HN 0.455 nan 8.380 nan 0.000 0.509 20 V N 2.504 122.280 119.914 -0.231 0.000 2.295 20 V HA -0.238 3.884 4.120 0.003 0.000 0.246 20 V C 2.339 178.389 176.094 -0.073 0.000 1.049 20 V CA 2.160 64.372 62.300 -0.147 0.000 1.024 20 V CB -1.041 30.720 31.823 -0.103 0.000 0.648 20 V HN 0.723 nan 8.190 nan 0.000 0.447 21 A N 0.293 123.068 122.820 -0.075 0.000 1.877 21 A HA -0.218 4.103 4.320 0.003 0.000 0.216 21 A C 2.006 179.556 177.584 -0.057 0.000 1.186 21 A CA 2.009 54.017 52.037 -0.048 0.000 0.620 21 A CB -0.669 18.303 19.000 -0.047 0.000 0.822 21 A HN 0.545 nan 8.150 nan 0.000 0.443 22 D N -0.036 120.310 120.400 -0.092 0.000 2.077 22 D HA -0.137 4.505 4.640 0.003 0.000 0.193 22 D C 2.051 178.290 176.300 -0.101 0.000 0.989 22 D CA 1.729 55.675 54.000 -0.090 0.000 0.831 22 D CB -1.016 39.714 40.800 -0.118 0.000 0.979 22 D HN 0.436 nan 8.370 nan 0.000 0.449 23 C N 1.152 120.323 119.300 -0.215 0.000 2.401 23 C HA -0.028 4.434 4.460 0.003 0.000 0.286 23 C C 2.634 177.596 174.990 -0.046 0.000 1.332 23 C CA 0.608 59.513 59.018 -0.189 0.000 1.795 23 C CB -1.461 26.116 27.740 -0.271 0.000 1.922 23 C HN 0.449 nan 8.230 nan 0.000 0.520 24 G N 0.446 109.231 108.800 -0.026 0.000 2.404 24 G HA2 0.065 4.027 3.960 0.003 0.000 0.214 24 G HA3 0.065 4.027 3.960 0.003 0.000 0.214 24 G C 1.835 176.756 174.900 0.036 0.000 1.189 24 G CA 0.824 45.943 45.100 0.031 0.000 0.789 24 G HN 0.593 nan 8.290 nan 0.000 0.533 25 A N 0.175 123.001 122.820 0.010 0.000 2.066 25 A HA 0.167 4.489 4.320 0.003 0.000 0.218 25 A C 2.086 179.679 177.584 0.015 0.000 1.157 25 A CA 1.648 53.690 52.037 0.008 0.000 0.670 25 A CB -0.184 18.808 19.000 -0.013 0.000 0.804 25 A HN 0.453 nan 8.150 nan 0.000 0.453 26 E N -0.168 120.046 120.200 0.023 0.000 2.021 26 E HA 0.003 4.355 4.350 0.003 0.000 0.189 26 E C 2.428 179.052 176.600 0.040 0.000 0.980 26 E CA 0.702 57.120 56.400 0.029 0.000 0.803 26 E CB -0.247 29.484 29.700 0.052 0.000 0.766 26 E HN 0.548 nan 8.360 nan 0.000 0.449 27 A N 1.607 124.461 122.820 0.057 0.000 1.852 27 A HA -0.258 4.063 4.320 0.003 0.000 0.217 27 A C 2.170 179.815 177.584 0.101 0.000 1.215 27 A CA 1.649 53.736 52.037 0.084 0.000 0.641 27 A CB -1.102 17.960 19.000 0.104 0.000 0.838 27 A HN 0.262 nan 8.150 nan 0.000 0.450 28 L N -0.376 120.914 121.223 0.111 0.000 1.997 28 L HA -0.281 4.061 4.340 0.003 0.000 0.227 28 L C 2.859 179.762 176.870 0.055 0.000 1.087 28 L CA 2.845 57.748 54.840 0.106 0.000 0.797 28 L CB -1.167 40.946 42.059 0.090 0.000 0.902 28 L HN 0.478 nan 8.230 nan 0.000 0.441 29 A N -0.881 121.953 122.820 0.025 0.000 1.892 29 A HA -0.289 4.033 4.320 0.003 0.000 0.218 29 A C 2.362 179.947 177.584 0.002 0.000 1.188 29 A CA 2.230 54.268 52.037 0.002 0.000 0.631 29 A CB -0.673 18.323 19.000 -0.006 0.000 0.822 29 A HN 0.564 nan 8.150 nan 0.000 0.447 30 R N -1.443 119.064 120.500 0.013 0.000 2.241 30 R HA -0.015 4.327 4.340 0.003 0.000 0.224 30 R C 1.897 178.189 176.300 -0.012 0.000 1.101 30 R CA 1.025 57.119 56.100 -0.009 0.000 0.995 30 R CB -0.329 29.974 30.300 0.004 0.000 0.870 30 R HN 0.536 nan 8.270 nan 0.000 0.463 31 L N 0.264 121.522 121.223 0.059 0.000 2.121 31 L HA -0.001 4.341 4.340 0.003 0.000 0.200 31 L C 1.835 178.733 176.870 0.047 0.000 1.077 31 L CA 1.213 56.135 54.840 0.135 0.000 0.766 31 L CB -0.165 42.037 42.059 0.238 0.000 0.931 31 L HN 0.051 nan 8.230 nan 0.000 0.452 32 L N -0.500 120.752 121.223 0.049 0.000 2.263 32 L HA -0.255 4.086 4.340 0.003 0.000 0.216 32 L C 2.201 179.043 176.870 -0.046 0.000 1.111 32 L CA 1.339 56.195 54.840 0.027 0.000 0.773 32 L CB -0.567 41.514 42.059 0.036 0.000 0.906 32 L HN 0.377 nan 8.230 nan 0.000 0.439 33 I N -1.877 118.648 120.570 -0.074 0.000 2.729 33 I HA -0.107 4.065 4.170 0.003 0.000 0.256 33 I C 2.151 178.147 176.117 -0.200 0.000 1.115 33 I CA 0.326 61.561 61.300 -0.108 0.000 1.446 33 I CB 0.019 37.968 38.000 -0.084 0.000 1.176 33 I HN -0.121 nan 8.210 nan 0.000 0.446 34 V N -0.191 119.536 119.914 -0.312 0.000 2.871 34 V HA -0.113 4.009 4.120 0.003 0.000 0.256 34 V C -0.212 175.327 176.094 -0.925 0.000 1.082 34 V CA 1.088 63.029 62.300 -0.599 0.000 1.105 34 V CB -0.699 30.660 31.823 -0.774 0.000 0.713 34 V HN 0.297 nan 8.190 nan 0.000 0.473 35 Y N -1.095 118.984 120.300 -0.370 0.000 2.445 35 Y HA 0.415 4.966 4.550 0.003 0.000 0.332 35 Y C -2.124 173.218 175.900 -0.930 0.000 1.037 35 Y CA -2.687 54.853 58.100 -0.934 0.000 1.296 35 Y CB 1.085 38.862 38.460 -1.137 0.000 1.099 35 Y HN 0.032 nan 8.280 nan 0.000 0.496 36 P HA -0.139 nan 4.420 nan 0.000 0.219 36 P C 1.325 178.562 177.300 -0.105 0.000 1.150 36 P CA 1.527 64.514 63.100 -0.187 0.000 0.814 36 P CB 0.019 31.705 31.700 -0.023 0.000 0.787 37 W N 0.422 121.793 121.300 0.119 0.000 2.392 37 W HA -0.121 4.540 4.660 0.003 0.000 0.279 37 W C 1.516 178.076 176.519 0.069 0.000 1.225 37 W CA 1.708 59.090 57.345 0.062 0.000 1.233 37 W CB -2.641 26.852 29.460 0.056 0.000 1.122 37 W HN -0.046 nan 8.180 nan 0.000 0.561 38 T N -1.544 112.869 114.554 -0.236 0.000 3.113 38 T HA -0.077 4.275 4.350 0.003 0.000 0.263 38 T C 1.456 176.334 174.700 0.296 0.000 1.143 38 T CA 1.271 63.475 62.100 0.174 0.000 1.090 38 T CB -0.427 68.501 68.868 0.099 0.000 0.922 38 T HN 0.487 nan 8.240 nan 0.000 0.521 39 Q N 0.191 120.085 119.800 0.157 0.000 2.432 39 Q HA 0.181 4.522 4.340 0.003 0.000 0.205 39 Q C 2.335 178.388 176.000 0.088 0.000 0.945 39 Q CA 0.233 56.166 55.803 0.218 0.000 0.924 39 Q CB -0.097 28.718 28.738 0.128 0.000 1.016 39 Q HN 0.562 nan 8.270 nan 0.000 0.503 40 R N 0.144 120.591 120.500 -0.088 0.000 2.152 40 R HA -0.128 4.214 4.340 0.003 0.000 0.232 40 R C 0.930 177.008 176.300 -0.371 0.000 1.117 40 R CA 1.219 57.160 56.100 -0.265 0.000 0.981 40 R CB 0.023 30.081 30.300 -0.403 0.000 0.870 40 R HN 0.170 nan 8.270 nan 0.000 0.451 41 F N -1.151 118.675 119.950 -0.207 0.000 2.710 41 F HA 0.102 4.631 4.527 0.003 0.000 0.298 41 F C 0.585 175.973 175.800 -0.686 0.000 1.137 41 F CA 0.340 58.059 58.000 -0.468 0.000 1.444 41 F CB 0.272 38.873 39.000 -0.666 0.000 1.111 41 F HN -0.056 nan 8.300 nan 0.000 0.580 42 F N -0.874 119.027 119.950 -0.081 0.000 2.735 42 F HA 0.449 4.978 4.527 0.002 0.000 0.304 42 F C 1.718 177.383 175.800 -0.226 0.000 1.119 42 F CA -0.614 57.172 58.000 -0.357 0.000 1.280 42 F CB -0.766 38.077 39.000 -0.263 0.000 0.994 42 F HN -0.069 nan 8.300 nan 0.000 0.520 43 A N 0.021 122.834 122.820 -0.011 0.000 1.972 43 A HA -0.178 4.144 4.320 0.003 0.000 0.219 43 A C 2.312 179.936 177.584 0.067 0.000 1.169 43 A CA 2.012 54.070 52.037 0.035 0.000 0.635 43 A CB -0.803 18.197 19.000 0.000 0.000 0.810 43 A HN 0.361 nan 8.150 nan 0.000 0.446 44 S N -1.440 114.280 115.700 0.034 0.000 2.555 44 S HA 0.019 4.490 4.470 0.003 0.000 0.230 44 S C 1.246 176.019 174.600 0.288 0.000 0.978 44 S CA 0.435 58.701 58.200 0.110 0.000 0.934 44 S CB -0.517 62.729 63.200 0.076 0.000 0.766 44 S HN 0.323 nan 8.310 nan 0.000 0.533 45 F N 2.672 122.679 119.950 0.095 0.000 2.661 45 F HA 0.341 4.870 4.527 0.002 0.000 0.298 45 F C 2.018 177.845 175.800 0.045 0.000 1.137 45 F CA -0.310 57.732 58.000 0.070 0.000 1.454 45 F CB -0.786 38.256 39.000 0.070 0.000 1.103 45 F HN 0.483 nan 8.300 nan 0.000 0.577 46 G N 0.230 109.168 108.800 0.230 0.000 2.964 46 G HA2 -0.253 3.708 3.960 0.003 0.000 0.229 46 G HA3 -0.253 3.708 3.960 0.003 0.000 0.229 46 G C -0.179 174.782 174.900 0.103 0.000 1.395 46 G CA -0.259 44.919 45.100 0.130 0.000 1.060 46 G HN 0.202 nan 8.290 nan 0.000 0.568 47 N N 1.963 120.708 118.700 0.076 0.000 2.437 47 N HA 0.558 5.300 4.740 0.003 0.000 0.243 47 N C 0.426 175.972 175.510 0.059 0.000 1.041 47 N CA -0.155 52.929 53.050 0.056 0.000 0.940 47 N CB 0.230 38.738 38.487 0.035 0.000 1.133 47 N HN 0.503 nan 8.380 nan 0.000 0.506 48 L N 2.364 123.626 121.223 0.064 0.000 3.255 48 L HA 0.175 4.517 4.340 0.003 0.000 0.293 48 L C 1.460 178.353 176.870 0.039 0.000 1.302 48 L CA -0.160 54.715 54.840 0.059 0.000 0.977 48 L CB 0.127 42.241 42.059 0.091 0.000 1.390 48 L HN 0.420 nan 8.230 nan 0.000 0.588 49 S N -1.269 114.448 115.700 0.029 0.000 2.421 49 S HA 0.049 4.521 4.470 0.003 0.000 0.224 49 S C 0.975 175.582 174.600 0.012 0.000 1.035 49 S CA 0.281 58.494 58.200 0.021 0.000 0.953 49 S CB 0.052 63.264 63.200 0.020 0.000 0.810 49 S HN 0.425 nan 8.310 nan 0.000 0.497 50 S N 1.095 116.800 115.700 0.008 0.000 2.607 50 S HA 0.633 5.104 4.470 0.003 0.000 0.303 50 S C -2.524 172.073 174.600 -0.005 0.000 1.086 50 S CA -1.580 56.620 58.200 0.000 0.000 0.995 50 S CB 1.568 64.767 63.200 -0.001 0.000 1.084 50 S HN -0.036 nan 8.310 nan 0.000 0.507 51 P HA -0.089 nan 4.420 nan 0.000 0.215 51 P C 1.378 178.668 177.300 -0.016 0.000 1.157 51 P CA 1.663 64.751 63.100 -0.019 0.000 0.874 51 P CB -0.463 31.222 31.700 -0.025 0.000 0.790 52 T N -0.553 113.992 114.554 -0.014 0.000 2.759 52 T HA -0.144 4.208 4.350 0.003 0.000 0.269 52 T C 1.935 176.628 174.700 -0.011 0.000 1.042 52 T CA 1.601 63.693 62.100 -0.014 0.000 1.140 52 T CB -0.976 67.884 68.868 -0.012 0.000 0.864 52 T HN 0.089 nan 8.240 nan 0.000 0.455 53 A N 1.219 124.036 122.820 -0.006 0.000 1.930 53 A HA 0.018 4.340 4.320 0.003 0.000 0.217 53 A C 2.269 179.851 177.584 -0.003 0.000 1.175 53 A CA 1.054 53.090 52.037 -0.002 0.000 0.627 53 A CB -0.704 18.300 19.000 0.006 0.000 0.815 53 A HN 0.564 nan 8.150 nan 0.000 0.443 54 I N -0.522 120.046 120.570 -0.004 0.000 2.163 54 I HA -0.175 3.997 4.170 0.003 0.000 0.240 54 I C 1.736 177.843 176.117 -0.018 0.000 1.081 54 I CA 0.618 61.915 61.300 -0.005 0.000 1.353 54 I CB -0.439 37.559 38.000 -0.005 0.000 1.054 54 I HN 0.126 nan 8.210 nan 0.000 0.407 55 L N 1.293 122.504 121.223 -0.020 0.000 2.651 55 L HA -0.110 4.232 4.340 0.003 0.000 0.236 55 L C 2.000 178.855 176.870 -0.026 0.000 1.173 55 L CA 1.601 56.427 54.840 -0.023 0.000 0.843 55 L CB -1.869 40.176 42.059 -0.023 0.000 0.964 55 L HN 0.377 nan 8.230 nan 0.000 0.454 56 G N -1.249 107.537 108.800 -0.025 0.000 2.768 56 G HA2 -0.101 3.860 3.960 0.003 0.000 0.201 56 G HA3 -0.101 3.860 3.960 0.003 0.000 0.201 56 G C 0.770 175.649 174.900 -0.035 0.000 1.089 56 G CA -0.303 44.782 45.100 -0.026 0.000 0.787 56 G HN 0.407 nan 8.290 nan 0.000 0.547 57 N N 2.323 121.002 118.700 -0.035 0.000 2.355 57 N HA 0.033 4.775 4.740 0.003 0.000 0.282 57 N C -0.824 174.624 175.510 -0.103 0.000 1.374 57 N CA -0.706 52.312 53.050 -0.054 0.000 0.929 57 N CB 1.344 39.810 38.487 -0.034 0.000 1.278 57 N HN 0.042 nan 8.380 nan 0.000 0.491 58 P HA -0.266 nan 4.420 nan 0.000 0.215 58 P C 1.300 178.483 177.300 -0.195 0.000 1.157 58 P CA 1.554 64.586 63.100 -0.113 0.000 0.868 58 P CB 0.097 31.748 31.700 -0.083 0.000 0.788 59 M N -0.556 118.865 119.600 -0.299 0.000 2.163 59 M HA -0.161 4.321 4.480 0.003 0.000 0.258 59 M C 2.313 178.178 176.300 -0.725 0.000 1.071 59 M CA 1.928 56.873 55.300 -0.593 0.000 1.093 59 M CB -1.684 30.378 32.600 -0.896 0.000 1.285 59 M HN -0.227 nan 8.290 nan 0.000 0.420 60 V N 0.441 119.934 119.914 -0.702 0.000 2.252 60 V HA -0.371 3.751 4.120 0.003 0.000 0.255 60 V C 2.444 178.444 176.094 -0.158 0.000 1.071 60 V CA 2.273 64.367 62.300 -0.344 0.000 1.050 60 V CB -0.911 30.824 31.823 -0.147 0.000 0.654 60 V HN 0.453 nan 8.190 nan 0.000 0.448 61 R N -0.466 119.950 120.500 -0.139 0.000 2.091 61 R HA -0.153 4.189 4.340 0.003 0.000 0.238 61 R C 2.407 178.677 176.300 -0.050 0.000 1.136 61 R CA 1.577 57.633 56.100 -0.072 0.000 0.959 61 R CB -0.565 29.694 30.300 -0.069 0.000 0.856 61 R HN 0.593 nan 8.270 nan 0.000 0.437 62 A N 0.075 122.850 122.820 -0.074 0.000 1.872 62 A HA -0.201 4.121 4.320 0.003 0.000 0.214 62 A C 1.907 179.501 177.584 0.016 0.000 1.187 62 A CA 1.615 53.632 52.037 -0.034 0.000 0.614 62 A CB -0.727 18.244 19.000 -0.047 0.000 0.826 62 A HN 0.411 nan 8.150 nan 0.000 0.442 63 H N -0.262 118.764 119.070 -0.073 0.000 2.289 63 H HA -0.084 4.474 4.556 0.003 0.000 0.296 63 H C 2.193 177.576 175.328 0.092 0.000 1.091 63 H CA 2.339 58.421 56.048 0.057 0.000 1.274 63 H CB -0.654 29.200 29.762 0.154 0.000 1.364 63 H HN 0.348 nan 8.280 nan 0.000 0.490 64 G N 0.524 109.387 108.800 0.105 0.000 2.503 64 G HA2 -0.399 3.563 3.960 0.003 0.000 0.221 64 G HA3 -0.399 3.563 3.960 0.003 0.000 0.221 64 G C 1.657 176.581 174.900 0.039 0.000 1.131 64 G CA 1.054 46.199 45.100 0.075 0.000 0.756 64 G HN 0.496 nan 8.290 nan 0.000 0.572 65 K N 0.584 120.995 120.400 0.019 0.000 2.362 65 K HA -0.008 4.314 4.320 0.003 0.000 0.200 65 K C 2.189 178.809 176.600 0.033 0.000 1.046 65 K CA 0.907 57.210 56.287 0.027 0.000 0.952 65 K CB -0.101 32.404 32.500 0.010 0.000 0.753 65 K HN 0.283 nan 8.250 nan 0.000 0.466 66 K N -0.179 120.205 120.400 -0.026 0.000 2.211 66 K HA 0.012 4.334 4.320 0.003 0.000 0.201 66 K C 1.871 178.461 176.600 -0.017 0.000 1.052 66 K CA 0.486 56.750 56.287 -0.040 0.000 0.973 66 K CB 0.307 32.744 32.500 -0.106 0.000 0.766 66 K HN -0.080 nan 8.250 nan 0.000 0.466 67 V N 1.501 121.393 119.914 -0.036 0.000 2.343 67 V HA -0.202 3.920 4.120 0.003 0.000 0.247 67 V C 1.974 178.236 176.094 0.281 0.000 1.051 67 V CA 1.394 63.747 62.300 0.088 0.000 1.036 67 V CB -0.223 31.692 31.823 0.154 0.000 0.654 67 V HN 0.235 nan 8.190 nan 0.000 0.451 68 L N -0.518 120.905 121.223 0.334 0.000 2.446 68 L HA 0.037 4.379 4.340 0.003 0.000 0.219 68 L C 2.238 179.429 176.870 0.535 0.000 1.116 68 L CA 1.701 56.854 54.840 0.523 0.000 0.844 68 L CB -0.566 41.714 42.059 0.369 0.000 0.970 68 L HN 0.304 nan 8.230 nan 0.000 0.457 69 T N -1.978 112.780 114.554 0.341 0.000 2.896 69 T HA -0.120 4.231 4.350 0.003 0.000 0.263 69 T C 2.019 176.828 174.700 0.180 0.000 1.050 69 T CA 1.341 63.625 62.100 0.307 0.000 1.140 69 T CB -0.101 68.873 68.868 0.176 0.000 0.877 69 T HN 0.348 nan 8.240 nan 0.000 0.457 70 S N 0.443 116.206 115.700 0.105 0.000 2.399 70 S HA -0.072 4.400 4.470 0.003 0.000 0.231 70 S C 1.630 176.229 174.600 -0.002 0.000 1.022 70 S CA 0.842 59.018 58.200 -0.041 0.000 0.983 70 S CB -0.510 62.657 63.200 -0.054 0.000 0.803 70 S HN 0.392 nan 8.310 nan 0.000 0.480 71 F N 1.725 121.762 119.950 0.146 0.000 2.234 71 F HA 0.158 4.687 4.527 0.003 0.000 0.299 71 F C 2.465 178.112 175.800 -0.256 0.000 1.087 71 F CA 0.824 58.885 58.000 0.102 0.000 1.340 71 F CB -0.930 38.204 39.000 0.223 0.000 1.031 71 F HN 0.334 nan 8.300 nan 0.000 0.500 72 G N -0.762 107.918 108.800 -0.201 0.000 2.443 72 G HA2 -0.187 3.775 3.960 0.003 0.000 0.219 72 G HA3 -0.187 3.775 3.960 0.003 0.000 0.219 72 G C 1.447 176.075 174.900 -0.453 0.000 1.131 72 G CA 0.798 45.354 45.100 -0.907 0.000 0.775 72 G HN 0.222 nan 8.290 nan 0.000 0.547 73 D N 1.304 121.575 120.400 -0.216 0.000 2.117 73 D HA -0.096 4.545 4.640 0.003 0.000 0.197 73 D C 2.843 179.009 176.300 -0.223 0.000 0.987 73 D CA 1.235 55.108 54.000 -0.213 0.000 0.829 73 D CB -0.298 40.341 40.800 -0.267 0.000 0.961 73 D HN 0.306 nan 8.370 nan 0.000 0.460 74 A N 1.091 123.813 122.820 -0.164 0.000 1.851 74 A HA -0.172 4.150 4.320 0.003 0.000 0.216 74 A C 2.623 180.050 177.584 -0.262 0.000 1.195 74 A CA 1.499 53.484 52.037 -0.086 0.000 0.622 74 A CB -1.009 18.051 19.000 0.099 0.000 0.831 74 A HN 0.126 nan 8.150 nan 0.000 0.444 75 V N 0.452 120.104 119.914 -0.436 0.000 2.231 75 V HA -0.343 3.778 4.120 0.003 0.000 0.248 75 V C 2.433 178.272 176.094 -0.424 0.000 1.054 75 V CA 2.631 64.584 62.300 -0.578 0.000 1.015 75 V CB -0.720 30.506 31.823 -0.995 0.000 0.638 75 V HN 0.635 nan 8.190 nan 0.000 0.444 76 K N -0.109 120.066 120.400 -0.374 0.000 2.360 76 K HA -0.084 4.238 4.320 0.003 0.000 0.201 76 K C 0.660 177.163 176.600 -0.161 0.000 1.046 76 K CA 0.738 56.900 56.287 -0.208 0.000 0.945 76 K CB -0.076 32.344 32.500 -0.132 0.000 0.750 76 K HN 0.317 nan 8.250 nan 0.000 0.464 77 N N 0.600 119.193 118.700 -0.180 0.000 2.653 77 N HA 0.069 4.810 4.740 0.003 0.000 0.261 77 N C -0.629 174.801 175.510 -0.134 0.000 1.216 77 N CA -0.165 52.807 53.050 -0.131 0.000 0.784 77 N CB 1.190 39.621 38.487 -0.093 0.000 1.327 77 N HN -0.056 nan 8.380 nan 0.000 0.539 78 L N 1.522 122.635 121.223 -0.183 0.000 2.509 78 L HA 0.340 4.681 4.340 0.003 0.000 0.222 78 L C 0.880 177.769 176.870 0.030 0.000 1.123 78 L CA 1.164 55.860 54.840 -0.240 0.000 0.856 78 L CB 0.354 42.029 42.059 -0.641 0.000 0.985 78 L HN 0.357 nan 8.230 nan 0.000 0.456 79 D N -1.121 119.315 120.400 0.059 0.000 2.369 79 D HA 0.061 4.703 4.640 0.003 0.000 0.211 79 D C 0.330 176.682 176.300 0.087 0.000 1.077 79 D CA 0.179 54.266 54.000 0.145 0.000 0.842 79 D CB 0.356 41.227 40.800 0.119 0.000 0.947 79 D HN 0.187 nan 8.370 nan 0.000 0.509 80 N N 0.967 119.696 118.700 0.049 0.000 2.535 80 N HA 0.184 4.925 4.740 0.003 0.000 0.294 80 N C 1.164 176.703 175.510 0.049 0.000 1.408 80 N CA -0.154 52.916 53.050 0.034 0.000 0.927 80 N CB 0.136 38.624 38.487 0.001 0.000 1.276 80 N HN 0.075 nan 8.380 nan 0.000 0.505 81 I N 0.498 121.127 120.570 0.099 0.000 2.104 81 I HA -0.276 3.896 4.170 0.003 0.000 0.218 81 I C 2.278 178.498 176.117 0.171 0.000 1.048 81 I CA 0.757 62.155 61.300 0.164 0.000 1.344 81 I CB -0.352 37.758 38.000 0.183 0.000 1.116 81 I HN 0.272 nan 8.210 nan 0.000 0.392 82 K N 0.822 121.307 120.400 0.143 0.000 2.549 82 K HA -0.337 3.984 4.320 0.003 0.000 0.205 82 K C 1.635 178.305 176.600 0.117 0.000 0.985 82 K CA 2.619 58.981 56.287 0.126 0.000 0.888 82 K CB -0.396 32.156 32.500 0.088 0.000 1.087 82 K HN 0.463 nan 8.250 nan 0.000 0.511 83 N N -0.984 117.765 118.700 0.081 0.000 2.402 83 N HA -0.029 4.713 4.740 0.003 0.000 0.174 83 N C 1.304 176.811 175.510 -0.006 0.000 1.027 83 N CA 1.365 54.437 53.050 0.037 0.000 0.891 83 N CB 0.077 38.572 38.487 0.015 0.000 1.016 83 N HN 0.243 nan 8.380 nan 0.000 0.439 84 T N 0.118 114.646 114.554 -0.043 0.000 3.007 84 T HA 0.033 4.385 4.350 0.003 0.000 0.270 84 T C 0.882 175.331 174.700 -0.417 0.000 1.107 84 T CA 0.788 62.744 62.100 -0.240 0.000 1.118 84 T CB -0.102 68.558 68.868 -0.345 0.000 0.889 84 T HN 0.152 nan 8.240 nan 0.000 0.506 85 F N 0.015 119.923 119.950 -0.069 0.000 2.682 85 F HA 0.520 5.049 4.527 0.003 0.000 0.308 85 F C 1.985 177.753 175.800 -0.055 0.000 1.093 85 F CA -0.671 57.274 58.000 -0.091 0.000 1.244 85 F CB -0.134 38.784 39.000 -0.137 0.000 1.052 85 F HN 0.050 nan 8.300 nan 0.000 0.573 86 A N -0.043 122.830 122.820 0.089 0.000 1.902 86 A HA -0.180 4.141 4.320 0.003 0.000 0.217 86 A C 2.291 179.900 177.584 0.042 0.000 1.181 86 A CA 1.496 53.571 52.037 0.063 0.000 0.623 86 A CB -0.367 18.656 19.000 0.039 0.000 0.818 86 A HN 0.252 nan 8.150 nan 0.000 0.443 87 Q N -0.418 119.390 119.800 0.013 0.000 1.993 87 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 87 Q C 2.101 178.123 176.000 0.037 0.000 0.984 87 Q CA 1.286 57.094 55.803 0.008 0.000 0.837 87 Q CB -0.563 28.164 28.738 -0.018 0.000 0.902 87 Q HN 0.673 nan 8.270 nan 0.000 0.423 88 L N 0.830 122.086 121.223 0.054 0.000 2.549 88 L HA -0.106 4.236 4.340 0.003 0.000 0.230 88 L C 2.268 179.248 176.870 0.182 0.000 1.162 88 L CA 0.369 55.289 54.840 0.133 0.000 0.834 88 L CB -0.104 42.044 42.059 0.148 0.000 0.947 88 L HN 0.128 nan 8.230 nan 0.000 0.452 89 S N -0.890 114.880 115.700 0.117 0.000 2.478 89 S HA -0.051 4.421 4.470 0.003 0.000 0.222 89 S C 1.664 176.323 174.600 0.098 0.000 1.008 89 S CA 0.335 58.599 58.200 0.107 0.000 0.928 89 S CB 0.153 63.409 63.200 0.094 0.000 0.781 89 S HN 0.483 nan 8.310 nan 0.000 0.518 90 E N 1.095 121.328 120.200 0.055 0.000 2.016 90 E HA -0.124 4.228 4.350 0.003 0.000 0.190 90 E C 2.073 178.668 176.600 -0.007 0.000 0.985 90 E CA 1.177 57.581 56.400 0.007 0.000 0.802 90 E CB -0.433 29.262 29.700 -0.010 0.000 0.762 90 E HN 0.374 nan 8.360 nan 0.000 0.448 91 L N 1.372 122.596 121.223 0.001 0.000 1.991 91 L HA -0.272 4.070 4.340 0.003 0.000 0.221 91 L C 2.103 178.910 176.870 -0.104 0.000 1.079 91 L CA 2.173 56.971 54.840 -0.069 0.000 0.778 91 L CB -0.623 41.385 42.059 -0.085 0.000 0.893 91 L HN 0.117 nan 8.230 nan 0.000 0.437 92 H N -2.221 116.847 119.070 -0.003 0.000 2.524 92 H HA -0.036 4.522 4.556 0.004 0.000 0.282 92 H C 2.043 177.474 175.328 0.173 0.000 1.016 92 H CA 1.317 57.397 56.048 0.052 0.000 1.270 92 H CB -0.122 29.646 29.762 0.010 0.000 1.394 92 H HN 0.426 nan 8.280 nan 0.000 0.568 93 C N -0.683 118.734 119.300 0.195 0.000 2.469 93 C HA 0.044 4.506 4.460 0.003 0.000 0.309 93 C C 1.908 176.750 174.990 -0.247 0.000 1.385 93 C CA 0.306 59.351 59.018 0.045 0.000 1.890 93 C CB 0.314 27.991 27.740 -0.106 0.000 2.245 93 C HN 0.612 nan 8.230 nan 0.000 0.530 94 D N 0.113 120.372 120.400 -0.236 0.000 2.379 94 D HA -0.027 4.614 4.640 0.003 0.000 0.218 94 D C 1.959 178.009 176.300 -0.416 0.000 1.006 94 D CA 0.604 54.418 54.000 -0.310 0.000 0.893 94 D CB -0.174 40.516 40.800 -0.183 0.000 1.019 94 D HN 0.465 nan 8.370 nan 0.000 0.503 95 K N 0.591 120.815 120.400 -0.293 0.000 2.276 95 K HA 0.127 4.449 4.320 0.003 0.000 0.198 95 K C 1.828 178.286 176.600 -0.235 0.000 1.052 95 K CA 0.171 56.315 56.287 -0.239 0.000 0.984 95 K CB 0.573 32.989 32.500 -0.141 0.000 0.836 95 K HN 0.032 nan 8.250 nan 0.000 0.490 96 L N -0.912 120.180 121.223 -0.217 0.000 2.425 96 L HA 0.119 4.461 4.340 0.003 0.000 0.215 96 L C 0.190 177.116 176.870 0.093 0.000 1.065 96 L CA 0.030 54.813 54.840 -0.094 0.000 0.842 96 L CB 0.080 42.020 42.059 -0.198 0.000 1.033 96 L HN 0.307 nan 8.230 nan 0.000 0.474 97 H N -1.118 118.012 119.070 0.101 0.000 3.132 97 H HA -0.101 4.456 4.556 0.003 0.000 0.237 97 H C 0.005 175.472 175.328 0.232 0.000 1.189 97 H CA 0.227 56.376 56.048 0.168 0.000 1.129 97 H CB -1.954 27.896 29.762 0.148 0.000 1.225 97 H HN 0.030 nan 8.280 nan 0.000 0.323 98 V N 1.515 121.556 119.914 0.212 0.000 2.715 98 V HA 0.023 4.145 4.120 0.003 0.000 0.299 98 V C 1.248 177.337 176.094 -0.009 0.000 1.054 98 V CA -0.013 62.288 62.300 0.002 0.000 1.077 98 V CB 1.650 33.283 31.823 -0.316 0.000 0.972 98 V HN 0.234 nan 8.190 nan 0.000 0.484 99 D N 5.611 125.945 120.400 -0.110 0.000 2.317 99 D HA 0.167 4.809 4.640 0.003 0.000 0.252 99 D C -1.615 174.265 176.300 -0.700 0.000 1.174 99 D CA -1.614 52.205 54.000 -0.301 0.000 0.866 99 D CB 2.110 42.812 40.800 -0.163 0.000 1.127 99 D HN 0.212 nan 8.370 nan 0.000 0.467 100 P HA -0.247 nan 4.420 nan 0.000 0.219 100 P C 0.981 177.781 177.300 -0.833 0.000 1.161 100 P CA 1.374 63.745 63.100 -1.216 0.000 0.909 100 P CB 0.170 31.483 31.700 -0.646 0.000 0.793 101 E N -0.799 119.126 120.200 -0.457 0.000 2.433 101 E HA -0.246 4.106 4.350 0.003 0.000 0.209 101 E C 1.181 177.644 176.600 -0.228 0.000 1.065 101 E CA 1.525 57.765 56.400 -0.267 0.000 0.863 101 E CB -0.922 28.656 29.700 -0.204 0.000 0.772 101 E HN 0.293 nan 8.360 nan 0.000 0.524 102 N N -1.189 117.299 118.700 -0.353 0.000 2.322 102 N HA -0.002 4.740 4.740 0.003 0.000 0.181 102 N C 0.661 176.183 175.510 0.020 0.000 1.088 102 N CA 0.356 53.327 53.050 -0.132 0.000 0.885 102 N CB -0.003 38.467 38.487 -0.029 0.000 1.013 102 N HN 0.202 nan 8.380 nan 0.000 0.472 103 F N 1.536 121.475 119.950 -0.019 0.000 2.407 103 F HA 0.167 4.696 4.527 0.003 0.000 0.299 103 F C 2.371 178.193 175.800 0.036 0.000 1.097 103 F CA 0.153 58.146 58.000 -0.013 0.000 1.422 103 F CB -0.525 38.417 39.000 -0.096 0.000 1.067 103 F HN -0.010 nan 8.300 nan 0.000 0.539 104 R N 1.273 121.847 120.500 0.124 0.000 2.062 104 R HA -0.080 4.262 4.340 0.003 0.000 0.229 104 R C 2.105 178.466 176.300 0.103 0.000 1.128 104 R CA 1.173 57.332 56.100 0.097 0.000 0.960 104 R CB -0.620 29.695 30.300 0.026 0.000 0.855 104 R HN 0.308 nan 8.270 nan 0.000 0.432 105 L N 1.000 122.251 121.223 0.048 0.000 2.017 105 L HA -0.209 4.133 4.340 0.003 0.000 0.208 105 L C 2.645 179.613 176.870 0.162 0.000 1.073 105 L CA 0.863 55.719 54.840 0.027 0.000 0.745 105 L CB -0.721 41.175 42.059 -0.271 0.000 0.894 105 L HN 0.202 nan 8.230 nan 0.000 0.432 106 L N 0.614 121.956 121.223 0.200 0.000 2.083 106 L HA -0.072 4.270 4.340 0.003 0.000 0.209 106 L C 2.260 179.277 176.870 0.244 0.000 1.083 106 L CA 2.125 57.119 54.840 0.257 0.000 0.752 106 L CB -1.014 41.231 42.059 0.311 0.000 0.899 106 L HN 0.121 nan 8.230 nan 0.000 0.433 107 G N -1.318 107.629 108.800 0.245 0.000 2.394 107 G HA2 -0.222 3.740 3.960 0.003 0.000 0.215 107 G HA3 -0.222 3.740 3.960 0.003 0.000 0.215 107 G C 1.223 176.220 174.900 0.162 0.000 1.165 107 G CA 0.695 45.920 45.100 0.208 0.000 0.784 107 G HN 0.408 nan 8.290 nan 0.000 0.535 108 D N 0.744 121.244 120.400 0.167 0.000 2.123 108 D HA -0.102 4.540 4.640 0.003 0.000 0.196 108 D C 2.560 178.949 176.300 0.149 0.000 0.992 108 D CA 0.431 54.525 54.000 0.157 0.000 0.833 108 D CB -0.074 40.821 40.800 0.158 0.000 0.954 108 D HN 0.198 nan 8.370 nan 0.000 0.455 109 I N 0.520 121.193 120.570 0.170 0.000 2.179 109 I HA -0.184 3.988 4.170 0.003 0.000 0.242 109 I C 2.400 178.573 176.117 0.094 0.000 1.088 109 I CA 0.612 62.002 61.300 0.150 0.000 1.357 109 I CB -1.144 36.973 38.000 0.195 0.000 1.051 109 I HN 0.086 nan 8.210 nan 0.000 0.409 110 L N 1.221 122.498 121.223 0.090 0.000 2.079 110 L HA -0.171 4.171 4.340 0.003 0.000 0.210 110 L C 2.322 179.184 176.870 -0.013 0.000 1.081 110 L CA 1.841 56.695 54.840 0.023 0.000 0.752 110 L CB -0.628 41.402 42.059 -0.049 0.000 0.896 110 L HN 0.083 nan 8.230 nan 0.000 0.433 111 I N -0.650 119.948 120.570 0.046 0.000 2.353 111 I HA -0.239 3.933 4.170 0.003 0.000 0.248 111 I C 2.536 178.626 176.117 -0.045 0.000 1.119 111 I CA 1.207 62.544 61.300 0.062 0.000 1.417 111 I CB -0.786 37.331 38.000 0.196 0.000 1.078 111 I HN 0.282 nan 8.210 nan 0.000 0.421 112 I N 0.422 120.990 120.570 -0.004 0.000 2.394 112 I HA -0.191 3.981 4.170 0.003 0.000 0.251 112 I C 2.430 178.492 176.117 -0.092 0.000 1.136 112 I CA 0.846 62.124 61.300 -0.036 0.000 1.425 112 I CB -0.253 37.755 38.000 0.012 0.000 1.079 112 I HN -0.008 nan 8.210 nan 0.000 0.425 113 V N 0.843 120.719 119.914 -0.063 0.000 2.548 113 V HA -0.182 3.940 4.120 0.003 0.000 0.249 113 V C 2.276 178.358 176.094 -0.019 0.000 1.055 113 V CA 1.269 63.558 62.300 -0.018 0.000 1.065 113 V CB -0.331 31.505 31.823 0.021 0.000 0.681 113 V HN 0.358 nan 8.190 nan 0.000 0.462 114 L N 0.113 121.212 121.223 -0.205 0.000 2.095 114 L HA -0.033 4.309 4.340 0.003 0.000 0.204 114 L C 2.775 179.341 176.870 -0.506 0.000 1.080 114 L CA 1.333 55.995 54.840 -0.297 0.000 0.759 114 L CB -0.764 40.976 42.059 -0.533 0.000 0.914 114 L HN 0.321 nan 8.230 nan 0.000 0.439 115 A N 0.315 122.626 122.820 -0.848 0.000 1.892 115 A HA -0.251 4.071 4.320 0.003 0.000 0.218 115 A C 2.454 179.876 177.584 -0.269 0.000 1.188 115 A CA 2.018 53.639 52.037 -0.694 0.000 0.631 115 A CB -0.821 17.947 19.000 -0.386 0.000 0.822 115 A HN 0.408 nan 8.150 nan 0.000 0.447 116 A N -1.871 120.819 122.820 -0.217 0.000 2.067 116 A HA -0.074 4.248 4.320 0.003 0.000 0.219 116 A C 1.860 179.275 177.584 -0.281 0.000 1.158 116 A CA 1.753 53.663 52.037 -0.211 0.000 0.661 116 A CB -0.680 18.184 19.000 -0.226 0.000 0.801 116 A HN 0.732 nan 8.150 nan 0.000 0.452 117 H N -3.140 115.787 119.070 -0.238 0.000 2.486 117 H HA 0.214 4.772 4.556 0.003 0.000 0.287 117 H C 0.728 175.778 175.328 -0.462 0.000 1.010 117 H CA 1.192 57.028 56.048 -0.353 0.000 1.324 117 H CB 0.143 29.640 29.762 -0.442 0.000 1.446 117 H HN 0.527 nan 8.280 nan 0.000 0.537 118 F N 0.584 120.488 119.950 -0.076 0.000 2.695 118 F HA 0.053 4.581 4.527 0.003 0.000 0.303 118 F C 1.454 177.255 175.800 0.000 0.000 1.091 118 F CA 0.458 58.444 58.000 -0.023 0.000 1.300 118 F CB -0.091 38.927 39.000 0.030 0.000 1.071 118 F HN 0.151 nan 8.300 nan 0.000 0.578 119 T N -1.064 113.535 114.554 0.075 0.000 5.178 119 T HA -0.479 3.873 4.350 0.003 0.000 0.162 119 T C 1.734 176.516 174.700 0.136 0.000 1.670 119 T CA 1.751 63.886 62.100 0.059 0.000 1.037 119 T CB -0.880 67.998 68.868 0.016 0.000 1.208 119 T HN 0.300 nan 8.240 nan 0.000 0.400 120 K N 1.164 121.628 120.400 0.106 0.000 2.044 120 K HA -0.163 4.159 4.320 0.003 0.000 0.210 120 K C 2.593 179.281 176.600 0.146 0.000 1.049 120 K CA 1.991 58.344 56.287 0.110 0.000 0.927 120 K CB -0.457 32.086 32.500 0.072 0.000 0.713 120 K HN 0.731 nan 8.250 nan 0.000 0.443 121 E N 0.001 120.301 120.200 0.167 0.000 2.284 121 E HA -0.193 4.158 4.350 0.003 0.000 0.200 121 E C 0.239 176.939 176.600 0.165 0.000 1.008 121 E CA 0.505 57.002 56.400 0.162 0.000 0.829 121 E CB -0.077 29.750 29.700 0.213 0.000 0.744 121 E HN 0.118 nan 8.360 nan 0.000 0.491 122 F N 2.151 122.124 119.950 0.038 0.000 2.705 122 F HA 0.023 4.552 4.527 0.003 0.000 0.355 122 F C 0.465 176.271 175.800 0.011 0.000 1.172 122 F CA -0.031 57.964 58.000 -0.007 0.000 1.332 122 F CB -0.628 38.383 39.000 0.019 0.000 1.621 122 F HN -0.196 nan 8.300 nan 0.000 0.605 123 T N 0.539 115.069 114.554 -0.039 0.000 2.908 123 T HA 0.010 4.362 4.350 0.003 0.000 0.325 123 T C -1.414 173.224 174.700 -0.103 0.000 1.092 123 T CA -1.159 60.919 62.100 -0.038 0.000 1.125 123 T CB 0.934 69.782 68.868 -0.034 0.000 1.016 123 T HN 0.159 nan 8.240 nan 0.000 0.550 124 P HA -0.105 nan 4.420 nan 0.000 0.217 124 P C 1.298 178.559 177.300 -0.064 0.000 1.148 124 P CA 1.167 64.248 63.100 -0.032 0.000 0.834 124 P CB 0.045 31.748 31.700 0.004 0.000 0.783 125 E N -1.327 118.836 120.200 -0.062 0.000 2.072 125 E HA -0.154 4.197 4.350 0.003 0.000 0.191 125 E C 2.154 178.702 176.600 -0.088 0.000 0.985 125 E CA 0.863 57.233 56.400 -0.051 0.000 0.801 125 E CB -1.581 28.100 29.700 -0.031 0.000 0.750 125 E HN 0.195 nan 8.360 nan 0.000 0.452 126 C N 0.797 119.994 119.300 -0.171 0.000 2.403 126 C HA -0.187 4.275 4.460 0.003 0.000 0.277 126 C C 2.681 177.435 174.990 -0.394 0.000 1.248 126 C CA 1.493 60.343 59.018 -0.281 0.000 1.762 126 C CB -0.791 26.677 27.740 -0.453 0.000 2.014 126 C HN 0.491 nan 8.230 nan 0.000 0.486 127 Q N -0.074 119.453 119.800 -0.455 0.000 2.079 127 Q HA -0.114 4.228 4.340 0.003 0.000 0.200 127 Q C 2.313 178.315 176.000 0.005 0.000 0.974 127 Q CA 1.783 57.433 55.803 -0.254 0.000 0.840 127 Q CB -0.276 28.423 28.738 -0.065 0.000 0.898 127 Q HN 0.729 nan 8.270 nan 0.000 0.430 128 A N 0.497 123.317 122.820 -0.001 0.000 1.969 128 A HA -0.049 4.273 4.320 0.003 0.000 0.218 128 A C 2.185 179.815 177.584 0.077 0.000 1.169 128 A CA 1.457 53.521 52.037 0.046 0.000 0.635 128 A CB -0.683 18.333 19.000 0.027 0.000 0.810 128 A HN 0.532 nan 8.150 nan 0.000 0.445 129 A N -2.042 120.815 122.820 0.063 0.000 1.968 129 A HA -0.068 4.254 4.320 0.003 0.000 0.217 129 A C 1.865 179.470 177.584 0.036 0.000 1.169 129 A CA 1.179 53.258 52.037 0.070 0.000 0.638 129 A CB -0.616 18.401 19.000 0.028 0.000 0.812 129 A HN 0.722 nan 8.150 nan 0.000 0.446 130 W N -0.873 120.418 121.300 -0.016 0.000 2.812 130 W HA 0.110 4.772 4.660 0.003 0.000 0.263 130 W C 2.379 178.946 176.519 0.081 0.000 1.284 130 W CA 0.944 58.308 57.345 0.032 0.000 1.430 130 W CB 0.188 29.687 29.460 0.064 0.000 1.088 130 W HN 0.441 nan 8.180 nan 0.000 0.623 131 Q N 1.638 121.606 119.800 0.280 0.000 2.046 131 Q HA -0.206 4.135 4.340 0.003 0.000 0.200 131 Q C 2.102 178.201 176.000 0.165 0.000 0.975 131 Q CA 2.141 58.072 55.803 0.213 0.000 0.836 131 Q CB -0.587 28.251 28.738 0.166 0.000 0.896 131 Q HN 0.212 nan 8.270 nan 0.000 0.428 132 K N -0.397 120.090 120.400 0.145 0.000 2.286 132 K HA -0.186 4.136 4.320 0.003 0.000 0.203 132 K C 1.772 178.496 176.600 0.207 0.000 1.045 132 K CA 1.317 57.688 56.287 0.141 0.000 0.935 132 K CB -0.198 32.390 32.500 0.146 0.000 0.737 132 K HN 0.344 nan 8.250 nan 0.000 0.460 133 L N 0.775 122.091 121.223 0.156 0.000 2.102 133 L HA -0.075 4.267 4.340 0.003 0.000 0.202 133 L C 2.158 179.118 176.870 0.150 0.000 1.076 133 L CA 1.214 56.102 54.840 0.080 0.000 0.761 133 L CB -0.162 41.708 42.059 -0.316 0.000 0.921 133 L HN 0.130 nan 8.230 nan 0.000 0.444 134 V N -2.128 117.896 119.914 0.183 0.000 2.809 134 V HA -0.139 3.983 4.120 0.003 0.000 0.256 134 V C 2.595 178.810 176.094 0.202 0.000 1.080 134 V CA 1.717 64.172 62.300 0.259 0.000 1.102 134 V CB -1.056 30.900 31.823 0.220 0.000 0.705 134 V HN 0.552 nan 8.190 nan 0.000 0.475 135 R N 1.009 121.604 120.500 0.158 0.000 2.062 135 R HA -0.090 4.252 4.340 0.003 0.000 0.231 135 R C 2.423 178.794 176.300 0.117 0.000 1.136 135 R CA 2.247 58.423 56.100 0.126 0.000 0.948 135 R CB -0.421 29.936 30.300 0.094 0.000 0.845 135 R HN 0.634 nan 8.270 nan 0.000 0.430 136 V N -1.551 118.424 119.914 0.102 0.000 2.323 136 V HA -0.122 4.000 4.120 0.003 0.000 0.244 136 V C 2.155 178.275 176.094 0.043 0.000 1.041 136 V CA 1.629 63.974 62.300 0.076 0.000 1.025 136 V CB -0.823 31.054 31.823 0.089 0.000 0.656 136 V HN 0.136 nan 8.190 nan 0.000 0.451 137 V N 1.592 121.516 119.914 0.016 0.000 2.250 137 V HA -0.363 3.758 4.120 0.003 0.000 0.253 137 V C 3.176 179.057 176.094 -0.356 0.000 1.065 137 V CA 3.006 65.162 62.300 -0.240 0.000 1.039 137 V CB -1.683 30.102 31.823 -0.063 0.000 0.647 137 V HN 0.756 nan 8.190 nan 0.000 0.446 138 A N -1.437 121.327 122.820 -0.093 0.000 1.930 138 A HA -0.268 4.054 4.320 0.003 0.000 0.217 138 A C 2.244 179.847 177.584 0.031 0.000 1.175 138 A CA 1.854 53.878 52.037 -0.021 0.000 0.627 138 A CB -0.807 18.281 19.000 0.147 0.000 0.815 138 A HN 0.721 nan 8.150 nan 0.000 0.443 139 H N 0.165 119.221 119.070 -0.023 0.000 2.353 139 H HA 0.003 4.561 4.556 0.003 0.000 0.300 139 H C 2.063 177.393 175.328 0.003 0.000 1.090 139 H CA 1.653 57.707 56.048 0.010 0.000 1.327 139 H CB -0.181 29.583 29.762 0.003 0.000 1.383 139 H HN 0.389 nan 8.280 nan 0.000 0.508 140 A N 0.466 123.370 122.820 0.141 0.000 2.239 140 A HA 0.000 4.322 4.320 0.003 0.000 0.209 140 A C 2.209 179.783 177.584 -0.016 0.000 1.171 140 A CA 0.385 52.479 52.037 0.095 0.000 0.768 140 A CB -0.380 18.672 19.000 0.086 0.000 0.790 140 A HN 0.365 nan 8.150 nan 0.000 0.478 141 L N -1.787 119.354 121.223 -0.136 0.000 2.416 141 L HA 0.351 4.693 4.340 0.003 0.000 0.216 141 L C 1.966 178.820 176.870 -0.027 0.000 1.098 141 L CA 1.461 56.149 54.840 -0.254 0.000 0.840 141 L CB -0.066 41.592 42.059 -0.668 0.000 0.981 141 L HN 0.256 nan 8.230 nan 0.000 0.462 142 A N -1.396 121.475 122.820 0.084 0.000 2.545 142 A HA 0.199 4.520 4.320 0.003 0.000 0.277 142 A C 1.829 179.525 177.584 0.187 0.000 1.301 142 A CA -0.332 51.816 52.037 0.185 0.000 0.935 142 A CB -0.481 18.530 19.000 0.020 0.000 1.093 142 A HN 0.301 nan 8.150 nan 0.000 0.519 143 R N 0.107 120.689 120.500 0.136 0.000 2.117 143 R HA -0.163 4.179 4.340 0.003 0.000 0.243 143 R C 0.926 177.311 176.300 0.141 0.000 1.143 143 R CA 1.588 57.772 56.100 0.139 0.000 0.968 143 R CB -0.111 30.259 30.300 0.118 0.000 0.863 143 R HN 0.195 nan 8.270 nan 0.000 0.444 144 K N -0.717 119.764 120.400 0.135 0.000 2.444 144 K HA 0.039 4.360 4.320 0.003 0.000 0.193 144 K C 1.055 177.640 176.600 -0.025 0.000 1.024 144 K CA 0.570 56.889 56.287 0.055 0.000 1.077 144 K CB 0.089 32.601 32.500 0.021 0.000 0.833 144 K HN 0.250 nan 8.250 nan 0.000 0.517 145 Y N -0.109 120.126 120.300 -0.109 0.000 2.395 145 Y HA -0.005 4.547 4.550 0.003 0.000 0.293 145 Y C 0.930 176.537 175.900 -0.488 0.000 1.123 145 Y CA 0.674 58.599 58.100 -0.292 0.000 1.227 145 Y CB 0.353 38.588 38.460 -0.375 0.000 1.012 145 Y HN 0.085 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.154 119.070 0.141 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.092 56.048 0.073 0.000 1.023 146 H CB 0.000 29.792 29.762 0.050 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496