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 2hh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.913 176.870 0.072 0.000 1.165 1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 1 L CB 0.000 42.107 42.059 0.080 0.000 0.961 2 P HA 0.071 nan 4.420 nan 0.000 0.267 2 P C -0.097 177.276 177.300 0.121 0.000 1.200 2 P CA -0.077 63.045 63.100 0.037 0.000 0.772 2 P CB 1.044 32.712 31.700 -0.053 0.000 0.855 3 D N 0.096 120.527 120.400 0.051 0.000 2.224 3 D HA -0.044 4.597 4.640 0.002 0.000 0.205 3 D C -0.137 176.223 176.300 0.098 0.000 0.965 3 D CA 0.999 55.042 54.000 0.071 0.000 0.852 3 D CB 0.319 41.117 40.800 -0.004 0.000 0.947 3 D HN 0.284 nan 8.370 nan 0.000 0.494 4 S N -1.154 114.498 115.700 -0.081 0.000 2.570 4 S HA 0.677 5.148 4.470 0.002 0.000 0.286 4 S C -1.160 173.098 174.600 -0.569 0.000 1.099 4 S CA -0.844 57.164 58.200 -0.319 0.000 0.913 4 S CB 2.671 65.751 63.200 -0.199 0.000 1.085 4 S HN -0.096 nan 8.310 nan 0.000 0.480 5 V N 1.869 121.267 119.914 -0.860 0.000 2.888 5 V HA 0.642 4.763 4.120 0.002 0.000 0.309 5 V C -1.522 174.307 176.094 -0.442 0.000 1.114 5 V CA -0.645 61.223 62.300 -0.720 0.000 0.940 5 V CB 2.254 33.538 31.823 -0.898 0.000 1.021 5 V HN 0.907 nan 8.190 nan 0.000 0.426 6 D N 1.930 122.100 120.400 -0.384 0.000 2.478 6 D HA 0.270 4.911 4.640 0.002 0.000 0.240 6 D C -0.196 175.984 176.300 -0.201 0.000 1.364 6 D CA -0.441 53.449 54.000 -0.183 0.000 0.987 6 D CB 1.247 41.973 40.800 -0.123 0.000 1.328 6 D HN 0.473 nan 8.370 nan 0.000 0.584 7 W N 2.720 124.010 121.300 -0.018 0.000 2.699 7 W HA 0.094 4.755 4.660 0.002 0.000 0.249 7 W C 2.113 178.634 176.519 0.004 0.000 1.280 7 W CA -0.062 57.282 57.345 -0.001 0.000 1.345 7 W CB 0.241 29.716 29.460 0.025 0.000 1.128 7 W HN 0.314 nan 8.180 nan 0.000 0.642 8 R N 0.414 121.006 120.500 0.153 0.000 2.120 8 R HA -0.157 4.184 4.340 0.002 0.000 0.234 8 R C 1.513 177.836 176.300 0.038 0.000 1.123 8 R CA 1.489 57.640 56.100 0.084 0.000 0.975 8 R CB -0.413 29.888 30.300 0.002 0.000 0.866 8 R HN 0.313 nan 8.270 nan 0.000 0.446 9 E N 0.392 120.579 120.200 -0.020 0.000 2.401 9 E HA -0.146 4.205 4.350 0.002 0.000 0.199 9 E C 0.735 177.316 176.600 -0.031 0.000 1.023 9 E CA 0.896 57.265 56.400 -0.052 0.000 0.859 9 E CB 0.173 29.800 29.700 -0.122 0.000 0.780 9 E HN 0.239 nan 8.360 nan 0.000 0.523 10 K N -0.827 119.589 120.400 0.026 0.000 2.478 10 K HA 0.176 4.497 4.320 0.002 0.000 0.205 10 K C 0.452 177.129 176.600 0.129 0.000 1.033 10 K CA 0.263 56.594 56.287 0.074 0.000 1.091 10 K CB 1.440 33.995 32.500 0.091 0.000 0.844 10 K HN 0.124 nan 8.250 nan 0.000 0.507 11 G N 0.640 109.505 108.800 0.109 0.000 2.198 11 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 11 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 11 G C 0.608 175.581 174.900 0.121 0.000 1.025 11 G CA 0.376 45.536 45.100 0.100 0.000 0.769 11 G HN 0.454 nan 8.290 nan 0.000 0.507 12 C N -0.299 119.104 119.300 0.172 0.000 2.906 12 C HA 0.528 4.989 4.460 0.002 0.000 0.274 12 C C 1.015 176.079 174.990 0.122 0.000 1.257 12 C CA 0.087 59.199 59.018 0.156 0.000 1.695 12 C CB -0.400 27.483 27.740 0.238 0.000 1.958 12 C HN 0.415 nan 8.230 nan 0.000 0.619 13 V N 1.668 121.665 119.914 0.138 0.000 2.483 13 V HA 0.388 4.509 4.120 0.002 0.000 0.297 13 V C 0.474 176.639 176.094 0.118 0.000 1.027 13 V CA -0.313 62.070 62.300 0.137 0.000 0.855 13 V CB 1.744 33.687 31.823 0.200 0.000 0.995 13 V HN 0.435 nan 8.190 nan 0.000 0.424 14 T N 1.162 115.774 114.554 0.096 0.000 2.754 14 T HA 0.363 4.714 4.350 0.002 0.000 0.286 14 T C 0.273 175.026 174.700 0.088 0.000 0.997 14 T CA -0.569 61.583 62.100 0.087 0.000 0.982 14 T CB 0.858 69.770 68.868 0.074 0.000 1.027 14 T HN 0.874 nan 8.240 nan 0.000 0.529 15 E N 0.476 120.730 120.200 0.089 0.000 2.436 15 E HA 0.088 4.439 4.350 0.002 0.000 0.262 15 E C -0.560 176.043 176.600 0.005 0.000 1.063 15 E CA -0.712 55.739 56.400 0.085 0.000 0.944 15 E CB 0.385 30.180 29.700 0.159 0.000 0.950 15 E HN 0.425 nan 8.360 nan 0.000 0.444 16 V N 3.132 122.953 119.914 -0.155 0.000 2.585 16 V HA -0.002 4.120 4.120 0.002 0.000 0.296 16 V C 0.652 176.692 176.094 -0.091 0.000 1.035 16 V CA 0.166 62.307 62.300 -0.265 0.000 1.084 16 V CB 0.583 32.102 31.823 -0.507 0.000 0.953 16 V HN 0.578 nan 8.190 nan 0.000 0.483 17 K N 3.641 123.940 120.400 -0.168 0.000 2.106 17 K HA 0.395 4.716 4.320 0.002 0.000 0.246 17 K C -0.806 175.657 176.600 -0.229 0.000 0.987 17 K CA -0.646 55.520 56.287 -0.203 0.000 0.904 17 K CB 1.413 33.642 32.500 -0.452 0.000 1.071 17 K HN 0.630 nan 8.250 nan 0.000 0.453 18 Y N 2.134 122.273 120.300 -0.268 0.000 2.376 18 Y HA 0.069 4.620 4.550 0.002 0.000 0.326 18 Y C 1.275 177.091 175.900 -0.140 0.000 0.970 18 Y CA -0.290 57.731 58.100 -0.132 0.000 1.248 18 Y CB 0.970 39.447 38.460 0.028 0.000 1.117 18 Y HN 0.607 nan 8.280 nan 0.000 0.476 19 Q N 4.359 123.820 119.800 -0.565 0.000 2.311 19 Q HA 0.252 4.593 4.340 0.002 0.000 0.203 19 Q C 1.161 177.147 176.000 -0.023 0.000 0.954 19 Q CA 0.687 56.346 55.803 -0.240 0.000 0.885 19 Q CB 0.134 28.800 28.738 -0.120 0.000 0.963 19 Q HN 0.911 nan 8.270 nan 0.000 0.471 20 G N 1.306 109.724 108.800 -0.637 0.000 2.575 20 G HA2 -0.311 3.650 3.960 0.002 0.000 0.267 20 G HA3 -0.311 3.650 3.960 0.002 0.000 0.267 20 G C -0.220 174.590 174.900 -0.149 0.000 1.264 20 G CA 0.044 44.923 45.100 -0.367 0.000 0.935 20 G HN 0.373 nan 8.290 nan 0.000 0.568 21 S N -0.033 115.646 115.700 -0.034 0.000 3.811 21 S HA 0.421 4.892 4.470 0.002 0.000 0.205 21 S C 0.056 174.661 174.600 0.008 0.000 1.445 21 S CA 0.576 58.758 58.200 -0.030 0.000 1.097 21 S CB -0.652 62.541 63.200 -0.013 0.000 1.350 21 S HN 1.409 nan 8.310 nan 0.000 0.471 22 c N 0.657 119.284 118.600 0.046 0.000 2.811 22 c HA 0.663 5.234 4.570 0.002 0.000 0.352 22 c C 0.744 174.930 174.090 0.161 0.000 1.098 22 c CA -0.701 55.693 56.329 0.108 0.000 1.295 22 c CB 0.485 43.083 42.510 0.147 0.000 1.758 22 c HN 0.579 nan 8.230 nan 0.000 0.488 23 G N 3.735 112.634 108.800 0.165 0.000 3.316 23 G HA2 0.471 4.432 3.960 0.002 0.000 0.255 23 G HA3 0.471 4.432 3.960 0.002 0.000 0.255 23 G C 0.717 175.802 174.900 0.309 0.000 0.880 23 G CA 0.493 45.722 45.100 0.216 0.000 1.956 23 G HN 1.530 nan 8.290 nan 0.000 0.634 24 A N 0.176 123.133 122.820 0.227 0.000 2.460 24 A HA 0.209 4.530 4.320 0.002 0.000 0.258 24 A C 2.232 179.723 177.584 -0.156 0.000 1.300 24 A CA 0.594 52.592 52.037 -0.065 0.000 0.913 24 A CB -0.760 18.242 19.000 0.003 0.000 1.031 24 A HN 0.922 nan 8.150 nan 0.000 0.512 25 C N -0.975 118.394 119.300 0.115 0.000 2.401 25 C HA -0.195 4.266 4.460 0.002 0.000 0.276 25 C C 2.522 177.444 174.990 -0.115 0.000 1.233 25 C CA 0.890 59.922 59.018 0.024 0.000 1.753 25 C CB -2.000 25.710 27.740 -0.050 0.000 2.029 25 C HN 0.864 nan 8.230 nan 0.000 0.478 26 W N 2.663 123.875 121.300 -0.146 0.000 2.342 26 W HA -0.011 4.650 4.660 0.001 0.000 0.297 26 W C 2.218 178.601 176.519 -0.228 0.000 1.213 26 W CA 1.558 58.776 57.345 -0.212 0.000 1.251 26 W CB -1.601 27.714 29.460 -0.242 0.000 1.136 26 W HN 0.497 nan 8.180 nan 0.000 0.526 27 A N 0.781 122.888 122.820 -1.188 0.000 1.897 27 A HA -0.030 4.291 4.320 0.002 0.000 0.215 27 A C 1.899 179.040 177.584 -0.738 0.000 1.181 27 A CA 1.339 52.656 52.037 -1.200 0.000 0.620 27 A CB -1.354 16.660 19.000 -1.642 0.000 0.821 27 A HN 0.160 nan 8.150 nan 0.000 0.443 28 F N 0.302 119.954 119.950 -0.498 0.000 2.134 28 F HA -0.148 4.380 4.527 0.001 0.000 0.299 28 F C 2.986 178.634 175.800 -0.253 0.000 1.097 28 F CA 1.550 59.340 58.000 -0.350 0.000 1.264 28 F CB -0.670 38.121 39.000 -0.350 0.000 1.001 28 F HN 0.259 nan 8.300 nan 0.000 0.479 29 S N -0.083 115.570 115.700 -0.078 0.000 2.359 29 S HA -0.226 4.245 4.470 0.002 0.000 0.224 29 S C 2.327 176.910 174.600 -0.029 0.000 1.035 29 S CA 1.331 59.488 58.200 -0.071 0.000 1.018 29 S CB -0.657 62.480 63.200 -0.105 0.000 0.876 29 S HN 0.308 nan 8.310 nan 0.000 0.448 30 A N 1.381 124.130 122.820 -0.118 0.000 1.858 30 A HA -0.053 4.268 4.320 0.002 0.000 0.216 30 A C 2.505 180.170 177.584 0.135 0.000 1.190 30 A CA 2.225 54.221 52.037 -0.068 0.000 0.617 30 A CB -1.424 17.356 19.000 -0.368 0.000 0.827 30 A HN 1.073 nan 8.150 nan 0.000 0.443 31 V N -1.590 118.302 119.914 -0.037 0.000 2.490 31 V HA -0.042 4.079 4.120 0.002 0.000 0.250 31 V C 2.274 178.387 176.094 0.032 0.000 1.061 31 V CA 2.142 64.435 62.300 -0.012 0.000 1.064 31 V CB -1.707 30.050 31.823 -0.111 0.000 0.670 31 V HN 0.430 nan 8.190 nan 0.000 0.461 32 G N 0.013 108.833 108.800 0.033 0.000 2.402 32 G HA2 -0.111 3.850 3.960 0.002 0.000 0.216 32 G HA3 -0.111 3.850 3.960 0.002 0.000 0.216 32 G C 1.750 176.672 174.900 0.036 0.000 1.162 32 G CA 1.219 46.340 45.100 0.036 0.000 0.777 32 G HN 0.889 nan 8.290 nan 0.000 0.539 33 A N 0.365 123.231 122.820 0.076 0.000 1.877 33 A HA 0.044 4.365 4.320 0.002 0.000 0.216 33 A C 2.356 179.934 177.584 -0.010 0.000 1.186 33 A CA 1.688 53.755 52.037 0.051 0.000 0.620 33 A CB -0.470 18.638 19.000 0.179 0.000 0.822 33 A HN 0.402 nan 8.150 nan 0.000 0.443 34 L N -0.012 121.231 121.223 0.033 0.000 2.093 34 L HA -0.088 4.253 4.340 0.002 0.000 0.208 34 L C 2.156 179.020 176.870 -0.010 0.000 1.085 34 L CA 2.135 56.968 54.840 -0.012 0.000 0.755 34 L CB -0.644 41.438 42.059 0.039 0.000 0.904 34 L HN 0.517 nan 8.230 nan 0.000 0.435 35 E N -0.525 119.680 120.200 0.009 0.000 2.097 35 E HA -0.284 4.067 4.350 0.002 0.000 0.196 35 E C 2.172 178.768 176.600 -0.007 0.000 1.000 35 E CA 1.371 57.778 56.400 0.012 0.000 0.804 35 E CB -0.305 29.411 29.700 0.027 0.000 0.740 35 E HN 0.655 nan 8.360 nan 0.000 0.454 36 A N 0.976 123.770 122.820 -0.044 0.000 1.898 36 A HA -0.214 4.107 4.320 0.002 0.000 0.216 36 A C 2.098 179.617 177.584 -0.109 0.000 1.181 36 A CA 1.156 53.134 52.037 -0.098 0.000 0.620 36 A CB -0.292 18.571 19.000 -0.228 0.000 0.819 36 A HN 0.105 nan 8.150 nan 0.000 0.442 37 Q N -0.825 118.911 119.800 -0.107 0.000 2.124 37 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 37 Q C 2.076 178.054 176.000 -0.037 0.000 0.977 37 Q CA 1.381 57.135 55.803 -0.083 0.000 0.850 37 Q CB -0.679 28.015 28.738 -0.074 0.000 0.901 37 Q HN 0.600 nan 8.270 nan 0.000 0.429 38 L N 1.264 122.476 121.223 -0.019 0.000 2.027 38 L HA -0.175 4.166 4.340 0.002 0.000 0.206 38 L C 2.303 179.182 176.870 0.015 0.000 1.074 38 L CA 1.916 56.759 54.840 0.005 0.000 0.745 38 L CB -0.528 41.541 42.059 0.017 0.000 0.898 38 L HN 0.020 nan 8.230 nan 0.000 0.433 39 K N -0.051 120.359 120.400 0.017 0.000 2.032 39 K HA -0.166 4.155 4.320 0.002 0.000 0.209 39 K C 1.958 178.580 176.600 0.037 0.000 1.048 39 K CA 2.102 58.410 56.287 0.034 0.000 0.927 39 K CB -0.774 31.755 32.500 0.048 0.000 0.712 39 K HN 0.438 nan 8.250 nan 0.000 0.441 40 L N 0.238 121.475 121.223 0.023 0.000 2.131 40 L HA -0.168 4.173 4.340 0.002 0.000 0.210 40 L C 2.524 179.411 176.870 0.029 0.000 1.092 40 L CA 1.555 56.416 54.840 0.035 0.000 0.759 40 L CB -0.439 41.623 42.059 0.005 0.000 0.903 40 L HN 0.241 nan 8.230 nan 0.000 0.435 41 K N 0.281 120.691 120.400 0.018 0.000 2.005 41 K HA -0.109 4.212 4.320 0.002 0.000 0.206 41 K C 1.998 178.612 176.600 0.024 0.000 1.044 41 K CA 1.888 58.186 56.287 0.018 0.000 0.942 41 K CB -0.217 32.291 32.500 0.012 0.000 0.727 41 K HN 0.263 nan 8.250 nan 0.000 0.439 42 T N -3.599 110.971 114.554 0.026 0.000 3.065 42 T HA 0.245 4.596 4.350 0.002 0.000 0.252 42 T C 1.386 176.105 174.700 0.032 0.000 1.099 42 T CA 0.431 62.548 62.100 0.028 0.000 1.063 42 T CB 0.222 69.108 68.868 0.030 0.000 0.948 42 T HN 0.438 nan 8.240 nan 0.000 0.506 43 G N 1.454 110.275 108.800 0.036 0.000 2.184 43 G HA2 -0.222 3.739 3.960 0.002 0.000 0.264 43 G HA3 -0.222 3.739 3.960 0.002 0.000 0.264 43 G C 0.000 174.925 174.900 0.042 0.000 0.975 43 G CA 0.142 45.266 45.100 0.040 0.000 0.642 43 G HN 0.591 nan 8.290 nan 0.000 0.536 44 K N -0.120 120.304 120.400 0.040 0.000 2.206 44 K HA 0.583 4.904 4.320 0.002 0.000 0.264 44 K C -0.594 176.033 176.600 0.046 0.000 0.967 44 K CA -1.007 55.306 56.287 0.043 0.000 0.844 44 K CB 2.171 34.696 32.500 0.041 0.000 1.099 44 K HN 0.173 nan 8.250 nan 0.000 0.441 45 L N 4.085 125.338 121.223 0.050 0.000 2.268 45 L HA 0.260 4.601 4.340 0.002 0.000 0.289 45 L C -1.097 175.805 176.870 0.053 0.000 1.064 45 L CA -0.382 54.490 54.840 0.053 0.000 0.824 45 L CB 0.905 43.000 42.059 0.060 0.000 1.202 45 L HN 0.247 nan 8.230 nan 0.000 0.433 46 V N 3.972 123.918 119.914 0.052 0.000 2.483 46 V HA 0.392 4.513 4.120 0.002 0.000 0.297 46 V C 0.283 176.410 176.094 0.055 0.000 1.027 46 V CA -0.698 61.635 62.300 0.055 0.000 0.855 46 V CB 1.720 33.577 31.823 0.056 0.000 0.995 46 V HN 0.762 nan 8.190 nan 0.000 0.424 47 S N 5.765 121.500 115.700 0.059 0.000 2.525 47 S HA 0.374 4.845 4.470 0.002 0.000 0.285 47 S C -0.015 174.615 174.600 0.051 0.000 1.283 47 S CA -0.105 58.131 58.200 0.059 0.000 1.072 47 S CB -0.006 63.238 63.200 0.072 0.000 0.867 47 S HN 0.453 nan 8.310 nan 0.000 0.492 48 L N 2.174 123.417 121.223 0.033 0.000 2.387 48 L HA 0.421 4.763 4.340 0.002 0.000 0.266 48 L C 0.822 177.673 176.870 -0.032 0.000 1.059 48 L CA -0.623 54.228 54.840 0.019 0.000 0.801 48 L CB 1.081 43.151 42.059 0.018 0.000 1.223 48 L HN 0.490 nan 8.230 nan 0.000 0.456 49 S N 0.493 116.166 115.700 -0.045 0.000 2.416 49 S HA 0.280 4.751 4.470 0.002 0.000 0.302 49 S C 0.927 175.351 174.600 -0.295 0.000 1.120 49 S CA -0.181 57.940 58.200 -0.133 0.000 1.067 49 S CB 0.781 63.908 63.200 -0.120 0.000 1.057 49 S HN 0.672 nan 8.310 nan 0.000 0.518 50 A N 4.544 127.114 122.820 -0.417 0.000 1.902 50 A HA -0.113 4.208 4.320 0.002 0.000 0.217 50 A C 2.074 179.323 177.584 -0.558 0.000 1.181 50 A CA 1.715 53.321 52.037 -0.718 0.000 0.623 50 A CB -0.820 17.273 19.000 -1.512 0.000 0.818 50 A HN 0.760 nan 8.150 nan 0.000 0.443 51 Q N 0.432 120.024 119.800 -0.346 0.000 2.096 51 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 51 Q C 2.005 177.622 176.000 -0.638 0.000 0.982 51 Q CA 2.040 57.638 55.803 -0.341 0.000 0.850 51 Q CB -0.433 28.175 28.738 -0.217 0.000 0.901 51 Q HN 0.688 nan 8.270 nan 0.000 0.422 52 N N -0.260 117.877 118.700 -0.938 0.000 2.061 52 N HA -0.175 4.566 4.740 0.002 0.000 0.193 52 N C 1.587 176.845 175.510 -0.420 0.000 1.030 52 N CA 1.688 54.277 53.050 -0.769 0.000 0.856 52 N CB -0.299 37.959 38.487 -0.381 0.000 1.023 52 N HN 0.377 nan 8.380 nan 0.000 0.424 53 L N -0.155 120.813 121.223 -0.425 0.000 2.027 53 L HA -0.129 4.212 4.340 0.002 0.000 0.206 53 L C 2.479 179.175 176.870 -0.290 0.000 1.074 53 L CA 0.790 55.371 54.840 -0.431 0.000 0.745 53 L CB -0.664 41.102 42.059 -0.488 0.000 0.898 53 L HN -0.020 nan 8.230 nan 0.000 0.433 54 V N 0.253 119.970 119.914 -0.327 0.000 2.282 54 V HA -0.348 3.773 4.120 0.002 0.000 0.249 54 V C 2.095 178.191 176.094 0.004 0.000 1.057 54 V CA 2.220 64.475 62.300 -0.075 0.000 1.032 54 V CB -0.530 31.226 31.823 -0.111 0.000 0.645 54 V HN 0.477 nan 8.190 nan 0.000 0.447 55 D N -1.429 118.930 120.400 -0.069 0.000 2.194 55 D HA -0.062 4.579 4.640 0.002 0.000 0.204 55 D C 1.884 178.185 176.300 0.003 0.000 0.964 55 D CA 1.481 55.491 54.000 0.016 0.000 0.846 55 D CB -0.085 40.787 40.800 0.120 0.000 0.962 55 D HN 0.517 nan 8.370 nan 0.000 0.490 56 c N -0.749 117.775 118.600 -0.127 0.000 2.800 56 c HA 0.213 4.784 4.570 0.002 0.000 0.379 56 c C 1.351 175.182 174.090 -0.432 0.000 1.304 56 c CA -0.532 55.675 56.329 -0.203 0.000 1.960 56 c CB -0.012 42.359 42.510 -0.232 0.000 2.599 56 c HN 0.121 nan 8.230 nan 0.000 0.578 57 S N 2.096 117.403 115.700 -0.655 0.000 3.036 57 S HA 0.366 4.837 4.470 0.002 0.000 0.301 57 S C 0.616 175.229 174.600 0.022 0.000 1.205 57 S CA 0.164 58.090 58.200 -0.457 0.000 0.999 57 S CB -0.407 62.474 63.200 -0.532 0.000 1.337 57 S HN 0.708 nan 8.310 nan 0.000 0.515 58 T N 2.359 117.023 114.554 0.184 0.000 2.482 58 T HA 0.415 4.767 4.350 0.002 0.000 0.211 58 T C 1.058 175.815 174.700 0.095 0.000 0.922 58 T CA -0.350 61.811 62.100 0.101 0.000 1.141 58 T CB -0.404 68.504 68.868 0.067 0.000 2.503 58 T HN 0.322 nan 8.240 nan 0.000 0.487 59 E N 0.942 121.159 120.200 0.027 0.000 2.110 59 E HA -0.038 4.313 4.350 0.002 0.000 0.193 59 E C 2.072 178.628 176.600 -0.074 0.000 0.988 59 E CA 1.131 57.517 56.400 -0.024 0.000 0.804 59 E CB -0.295 29.387 29.700 -0.030 0.000 0.745 59 E HN 0.674 nan 8.360 nan 0.000 0.458 60 K N 0.016 120.327 120.400 -0.148 0.000 2.152 60 K HA -0.179 4.142 4.320 0.002 0.000 0.206 60 K C 0.871 177.198 176.600 -0.454 0.000 1.048 60 K CA 1.225 57.306 56.287 -0.344 0.000 0.933 60 K CB -0.087 32.099 32.500 -0.523 0.000 0.721 60 K HN 0.209 nan 8.250 nan 0.000 0.447 61 Y N -0.457 119.825 120.300 -0.030 0.000 2.466 61 Y HA 0.241 4.792 4.550 0.001 0.000 0.272 61 Y C 1.361 177.214 175.900 -0.079 0.000 1.169 61 Y CA 0.313 58.384 58.100 -0.047 0.000 1.285 61 Y CB 0.707 39.156 38.460 -0.018 0.000 1.078 61 Y HN 0.305 nan 8.280 nan 0.000 0.523 62 G N 0.431 109.239 108.800 0.013 0.000 2.155 62 G HA2 -0.291 3.670 3.960 0.002 0.000 0.257 62 G HA3 -0.291 3.670 3.960 0.002 0.000 0.257 62 G C -0.141 174.778 174.900 0.031 0.000 0.983 62 G CA 0.015 45.133 45.100 0.031 0.000 0.676 62 G HN 0.294 nan 8.290 nan 0.000 0.528 63 N N 0.037 118.685 118.700 -0.087 0.000 2.456 63 N HA 0.576 5.317 4.740 0.002 0.000 0.296 63 N C 0.446 175.814 175.510 -0.238 0.000 1.102 63 N CA -0.339 52.489 53.050 -0.370 0.000 0.924 63 N CB 1.298 39.426 38.487 -0.598 0.000 1.186 63 N HN 0.289 nan 8.380 nan 0.000 0.492 64 K N 0.729 120.955 120.400 -0.290 0.000 2.934 64 K HA 0.282 4.603 4.320 0.002 0.000 0.210 64 K C 0.854 177.453 176.600 -0.001 0.000 1.122 64 K CA -0.416 55.801 56.287 -0.116 0.000 1.033 64 K CB 0.509 32.936 32.500 -0.121 0.000 0.779 64 K HN 0.797 nan 8.250 nan 0.000 0.459 65 G N 1.135 110.015 108.800 0.133 0.000 2.660 65 G HA2 -0.411 3.550 3.960 0.002 0.000 0.321 65 G HA3 -0.411 3.550 3.960 0.002 0.000 0.321 65 G C 1.105 176.213 174.900 0.346 0.000 1.246 65 G CA 0.635 45.916 45.100 0.303 0.000 1.000 65 G HN 0.422 nan 8.290 nan 0.000 0.550 66 c N 1.560 120.273 118.600 0.190 0.000 2.491 66 c HA 0.157 4.728 4.570 0.002 0.000 0.277 66 c C 2.152 176.323 174.090 0.135 0.000 1.455 66 c CA 0.912 57.342 56.329 0.170 0.000 1.758 66 c CB -1.304 41.263 42.510 0.094 0.000 1.745 66 c HN 0.558 nan 8.230 nan 0.000 0.558 67 N N 0.617 119.369 118.700 0.087 0.000 2.270 67 N HA 0.267 5.008 4.740 0.002 0.000 0.198 67 N C 0.692 176.174 175.510 -0.048 0.000 1.117 67 N CA 0.853 53.913 53.050 0.016 0.000 0.845 67 N CB 0.546 39.021 38.487 -0.019 0.000 0.980 67 N HN 0.623 nan 8.380 nan 0.000 0.486 68 G N -1.330 107.457 108.800 -0.023 0.000 2.459 68 G HA2 0.317 4.278 3.960 0.002 0.000 0.685 68 G HA3 0.317 4.278 3.960 0.002 0.000 0.685 68 G C -0.486 173.826 174.900 -0.981 0.000 1.303 68 G CA -0.584 44.357 45.100 -0.266 0.000 0.907 68 G HN 0.458 nan 8.290 nan 0.000 0.632 69 G N -1.451 106.381 108.800 -1.613 0.000 2.494 69 G HA2 0.792 4.753 3.960 0.002 0.000 0.308 69 G HA3 0.792 4.753 3.960 0.002 0.000 0.308 69 G C -1.747 172.379 174.900 -1.289 0.000 1.263 69 G CA -0.484 43.452 45.100 -1.940 0.000 0.840 69 G HN 1.131 nan 8.290 nan 0.000 0.479 70 F N -0.218 119.379 119.950 -0.590 0.000 2.551 70 F HA 0.551 5.080 4.527 0.002 0.000 0.316 70 F C 1.175 176.864 175.800 -0.184 0.000 1.089 70 F CA -0.847 56.988 58.000 -0.275 0.000 0.915 70 F CB 2.504 41.339 39.000 -0.276 0.000 1.186 70 F HN 0.283 nan 8.300 nan 0.000 0.456 71 M N 0.300 119.862 119.600 -0.063 0.000 2.156 71 M HA -0.087 4.394 4.480 0.002 0.000 0.264 71 M C 2.287 178.070 176.300 -0.862 0.000 1.067 71 M CA 1.954 56.986 55.300 -0.446 0.000 1.131 71 M CB -0.889 31.478 32.600 -0.389 0.000 1.368 71 M HN 0.784 nan 8.290 nan 0.000 0.416 72 T N -2.098 112.150 114.554 -0.509 0.000 2.684 72 T HA -0.187 4.164 4.350 0.002 0.000 0.267 72 T C 1.904 176.256 174.700 -0.581 0.000 1.036 72 T CA 2.113 63.817 62.100 -0.661 0.000 1.148 72 T CB -1.453 67.183 68.868 -0.387 0.000 0.863 72 T HN 0.548 nan 8.240 nan 0.000 0.436 73 T N 0.160 114.557 114.554 -0.262 0.000 2.951 73 T HA 0.315 4.666 4.350 0.002 0.000 0.268 73 T C 2.299 176.921 174.700 -0.130 0.000 1.073 73 T CA 0.862 62.921 62.100 -0.068 0.000 1.134 73 T CB -0.712 68.188 68.868 0.053 0.000 0.884 73 T HN 0.530 nan 8.240 nan 0.000 0.479 74 A N 1.274 123.984 122.820 -0.184 0.000 1.902 74 A HA 0.134 4.456 4.320 0.002 0.000 0.217 74 A C 1.960 179.479 177.584 -0.107 0.000 1.181 74 A CA 1.207 53.156 52.037 -0.146 0.000 0.623 74 A CB -1.072 17.884 19.000 -0.073 0.000 0.818 74 A HN 0.470 nan 8.150 nan 0.000 0.443 75 F N -0.055 119.812 119.950 -0.139 0.000 2.126 75 F HA -0.188 4.340 4.527 0.002 0.000 0.299 75 F C 2.519 178.294 175.800 -0.042 0.000 1.096 75 F CA 1.560 59.487 58.000 -0.122 0.000 1.255 75 F CB -1.150 37.705 39.000 -0.241 0.000 0.997 75 F HN 0.283 nan 8.300 nan 0.000 0.479 76 Q N -0.411 119.466 119.800 0.129 0.000 2.084 76 Q HA -0.238 4.104 4.340 0.002 0.000 0.202 76 Q C 2.157 178.183 176.000 0.043 0.000 0.978 76 Q CA 1.628 57.554 55.803 0.206 0.000 0.844 76 Q CB -0.936 27.991 28.738 0.314 0.000 0.898 76 Q HN 0.532 nan 8.270 nan 0.000 0.426 77 Y N 0.127 120.170 120.300 -0.430 0.000 2.128 77 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 77 Y C 1.720 177.484 175.900 -0.226 0.000 1.154 77 Y CA 2.037 59.760 58.100 -0.628 0.000 1.149 77 Y CB -0.320 37.572 38.460 -0.947 0.000 0.976 77 Y HN 0.169 nan 8.280 nan 0.000 0.505 78 I N -0.061 120.355 120.570 -0.256 0.000 2.286 78 I HA -0.330 3.841 4.170 0.002 0.000 0.248 78 I C 2.308 178.279 176.117 -0.244 0.000 1.115 78 I CA 1.581 62.711 61.300 -0.284 0.000 1.392 78 I CB -0.423 37.574 38.000 -0.005 0.000 1.065 78 I HN 0.287 nan 8.210 nan 0.000 0.418 79 I N 0.620 121.128 120.570 -0.104 0.000 2.113 79 I HA -0.297 3.874 4.170 0.002 0.000 0.238 79 I C 2.166 178.225 176.117 -0.096 0.000 1.070 79 I CA 1.474 62.742 61.300 -0.053 0.000 1.332 79 I CB -0.603 37.419 38.000 0.037 0.000 1.044 79 I HN 0.183 nan 8.210 nan 0.000 0.402 80 D N 0.755 121.103 120.400 -0.086 0.000 2.133 80 D HA -0.243 4.398 4.640 0.002 0.000 0.195 80 D C 1.830 178.029 176.300 -0.169 0.000 0.997 80 D CA 1.525 55.487 54.000 -0.062 0.000 0.840 80 D CB -0.602 40.241 40.800 0.071 0.000 0.947 80 D HN 0.262 nan 8.370 nan 0.000 0.452 81 N N 0.201 118.656 118.700 -0.408 0.000 2.515 81 N HA -0.082 4.659 4.740 0.002 0.000 0.185 81 N C -0.213 175.110 175.510 -0.311 0.000 1.109 81 N CA 0.231 52.978 53.050 -0.504 0.000 0.903 81 N CB 0.040 37.852 38.487 -1.125 0.000 0.969 81 N HN -0.041 nan 8.380 nan 0.000 0.450 82 K N -1.460 118.818 120.400 -0.204 0.000 3.016 82 K HA -0.180 4.141 4.320 0.002 0.000 0.262 82 K C -0.172 176.389 176.600 -0.065 0.000 1.043 82 K CA 0.596 56.827 56.287 -0.094 0.000 0.761 82 K CB -1.662 30.819 32.500 -0.030 0.000 1.230 82 K HN 0.465 nan 8.250 nan 0.000 0.485 83 G N -0.390 108.311 108.800 -0.164 0.000 2.340 83 G HA2 0.426 4.387 3.960 0.002 0.000 0.300 83 G HA3 0.426 4.387 3.960 0.002 0.000 0.300 83 G C -1.838 172.982 174.900 -0.135 0.000 1.488 83 G CA -0.678 44.398 45.100 -0.039 0.000 0.878 83 G HN 0.125 nan 8.290 nan 0.000 0.618 84 I N 0.244 120.876 120.570 0.105 0.000 2.769 84 I HA 0.491 4.662 4.170 0.002 0.000 0.298 84 I C -1.010 175.307 176.117 0.333 0.000 1.128 84 I CA -1.018 60.402 61.300 0.200 0.000 1.031 84 I CB 2.099 40.164 38.000 0.110 0.000 1.235 84 I HN 0.490 nan 8.210 nan 0.000 0.423 85 D N 3.627 124.273 120.400 0.410 0.000 2.383 85 D HA 0.260 4.901 4.640 0.002 0.000 0.248 85 D C -0.210 176.214 176.300 0.205 0.000 1.170 85 D CA 0.042 54.245 54.000 0.338 0.000 0.977 85 D CB 1.400 42.461 40.800 0.434 0.000 1.120 85 D HN 0.544 nan 8.370 nan 0.000 0.481 86 S N -0.585 115.223 115.700 0.180 0.000 2.592 86 S HA 0.056 4.527 4.470 0.002 0.000 0.271 86 S C 0.860 175.522 174.600 0.103 0.000 1.326 86 S CA -0.589 57.681 58.200 0.117 0.000 1.024 86 S CB 1.510 64.769 63.200 0.099 0.000 0.921 86 S HN 0.416 nan 8.310 nan 0.000 0.527 87 D N 2.304 122.748 120.400 0.073 0.000 2.104 87 D HA -0.142 4.499 4.640 0.002 0.000 0.194 87 D C 2.079 178.430 176.300 0.084 0.000 0.994 87 D CA 1.911 55.956 54.000 0.075 0.000 0.830 87 D CB -0.515 40.330 40.800 0.074 0.000 0.959 87 D HN 0.726 nan 8.370 nan 0.000 0.452 88 A N 0.036 122.891 122.820 0.058 0.000 1.892 88 A HA -0.235 4.086 4.320 0.002 0.000 0.218 88 A C 2.389 179.961 177.584 -0.019 0.000 1.188 88 A CA 3.002 55.053 52.037 0.024 0.000 0.631 88 A CB -1.133 17.872 19.000 0.008 0.000 0.822 88 A HN 0.436 nan 8.150 nan 0.000 0.447 89 S N -3.287 112.386 115.700 -0.046 0.000 2.414 89 S HA -0.016 4.455 4.470 0.002 0.000 0.227 89 S C 0.657 175.244 174.600 -0.021 0.000 1.022 89 S CA 0.995 59.086 58.200 -0.182 0.000 0.958 89 S CB -0.219 62.816 63.200 -0.276 0.000 0.797 89 S HN 0.564 nan 8.310 nan 0.000 0.493 90 Y N 3.536 123.816 120.300 -0.034 0.000 2.584 90 Y HA 0.530 5.081 4.550 0.002 0.000 0.358 90 Y C -2.992 172.927 175.900 0.031 0.000 1.028 90 Y CA -3.724 54.382 58.100 0.010 0.000 1.148 90 Y CB 0.835 39.330 38.460 0.058 0.000 1.126 90 Y HN 0.145 nan 8.280 nan 0.000 0.658 91 P HA 0.077 nan 4.420 nan 0.000 0.274 91 P C -1.027 176.398 177.300 0.207 0.000 1.256 91 P CA -0.132 63.083 63.100 0.193 0.000 0.795 91 P CB 1.334 33.114 31.700 0.133 0.000 1.038 92 Y N 1.229 121.574 120.300 0.074 0.000 2.336 92 Y HA 0.211 4.761 4.550 0.001 0.000 0.335 92 Y C 1.067 177.021 175.900 0.090 0.000 1.046 92 Y CA 0.302 58.438 58.100 0.060 0.000 1.198 92 Y CB 0.837 39.371 38.460 0.123 0.000 1.182 92 Y HN 0.231 nan 8.280 nan 0.000 0.502 93 K N 4.982 125.080 120.400 -0.504 0.000 2.469 93 K HA 0.353 4.674 4.320 0.002 0.000 0.204 93 K C 0.371 176.635 176.600 -0.559 0.000 1.047 93 K CA 0.338 56.392 56.287 -0.388 0.000 1.072 93 K CB 0.612 33.022 32.500 -0.150 0.000 0.863 93 K HN 0.829 nan 8.250 nan 0.000 0.530 94 A N 2.608 124.690 122.820 -1.229 0.000 2.783 94 A HA -0.212 4.109 4.320 0.002 0.000 0.292 94 A C 0.222 177.664 177.584 -0.237 0.000 1.495 94 A CA 1.720 53.377 52.037 -0.633 0.000 0.787 94 A CB -2.008 16.864 19.000 -0.215 0.000 1.017 94 A HN 0.617 nan 8.150 nan 0.000 0.516 95 M N -2.803 116.665 119.600 -0.220 0.000 2.732 95 M HA 0.579 5.060 4.480 0.002 0.000 0.272 95 M C -1.974 174.293 176.300 -0.054 0.000 1.203 95 M CA -0.873 54.375 55.300 -0.088 0.000 0.841 95 M CB 1.117 33.675 32.600 -0.070 0.000 1.685 95 M HN 0.067 nan 8.290 nan 0.000 0.492 96 D N 2.801 123.195 120.400 -0.010 0.000 2.312 96 D HA 0.408 5.049 4.640 0.002 0.000 0.252 96 D C -0.727 175.583 176.300 0.018 0.000 1.150 96 D CA 0.261 54.269 54.000 0.015 0.000 0.870 96 D CB 1.443 42.259 40.800 0.027 0.000 1.153 96 D HN 0.535 nan 8.370 nan 0.000 0.457 97 Q N 0.694 120.517 119.800 0.038 0.000 2.552 97 Q HA 0.344 4.685 4.340 0.002 0.000 0.289 97 Q C -0.208 175.836 176.000 0.073 0.000 1.097 97 Q CA -0.985 54.851 55.803 0.055 0.000 0.812 97 Q CB 2.314 31.100 28.738 0.081 0.000 1.460 97 Q HN 0.160 nan 8.270 nan 0.000 0.452 98 K N 0.662 121.103 120.400 0.070 0.000 2.355 98 K HA 0.090 4.411 4.320 0.002 0.000 0.270 98 K C -0.423 176.251 176.600 0.124 0.000 1.003 98 K CA -0.160 56.172 56.287 0.076 0.000 0.957 98 K CB 0.733 33.264 32.500 0.052 0.000 0.939 98 K HN 0.680 nan 8.250 nan 0.000 0.482 99 c N 4.227 122.908 118.600 0.136 0.000 2.638 99 c HA 0.044 4.615 4.570 0.002 0.000 0.410 99 c C 0.488 174.693 174.090 0.192 0.000 1.404 99 c CA 0.173 56.626 56.329 0.207 0.000 1.651 99 c CB -0.944 41.680 42.510 0.190 0.000 2.495 99 c HN 0.784 nan 8.230 nan 0.000 0.606 100 Q N 3.881 123.817 119.800 0.226 0.000 2.158 100 Q HA 0.148 4.489 4.340 0.002 0.000 0.306 100 Q C -0.758 175.239 176.000 -0.006 0.000 0.878 100 Q CA -0.321 55.453 55.803 -0.048 0.000 1.136 100 Q CB 0.457 28.959 28.738 -0.393 0.000 1.253 100 Q HN 0.880 nan 8.270 nan 0.000 0.441 101 Y N 1.630 122.064 120.300 0.223 0.000 2.610 101 Y HA 0.076 4.627 4.550 0.002 0.000 0.332 101 Y C -0.363 175.625 175.900 0.146 0.000 1.201 101 Y CA 0.270 58.540 58.100 0.283 0.000 1.465 101 Y CB 0.606 39.251 38.460 0.307 0.000 1.283 101 Y HN 0.025 nan 8.280 nan 0.000 0.563 102 D N 3.742 123.708 120.400 -0.722 0.000 2.402 102 D HA 0.120 4.761 4.640 0.002 0.000 0.252 102 D C 0.704 176.506 176.300 -0.830 0.000 1.294 102 D CA 0.242 53.897 54.000 -0.576 0.000 0.948 102 D CB 1.191 41.890 40.800 -0.168 0.000 1.202 102 D HN 0.669 nan 8.370 nan 0.000 0.561 103 S N 3.754 118.973 115.700 -0.801 0.000 2.413 103 S HA -0.326 4.145 4.470 0.002 0.000 0.237 103 S C 1.619 176.066 174.600 -0.254 0.000 1.044 103 S CA 1.455 59.443 58.200 -0.353 0.000 1.024 103 S CB -0.379 62.773 63.200 -0.080 0.000 0.829 103 S HN 0.658 nan 8.310 nan 0.000 0.475 104 K N -0.109 120.079 120.400 -0.355 0.000 2.504 104 K HA -0.064 4.257 4.320 0.002 0.000 0.195 104 K C 0.279 176.472 176.600 -0.678 0.000 1.036 104 K CA 0.843 56.847 56.287 -0.471 0.000 0.984 104 K CB -0.285 31.892 32.500 -0.538 0.000 0.788 104 K HN 0.547 nan 8.250 nan 0.000 0.488 105 Y N 1.485 121.729 120.300 -0.093 0.000 2.696 105 Y HA 0.288 4.839 4.550 0.002 0.000 0.260 105 Y C 0.047 175.959 175.900 0.020 0.000 1.165 105 Y CA -1.100 56.983 58.100 -0.028 0.000 1.189 105 Y CB 0.224 38.673 38.460 -0.018 0.000 1.180 105 Y HN -0.034 nan 8.280 nan 0.000 0.538 106 R N 1.278 121.838 120.500 0.100 0.000 2.504 106 R HA 0.163 4.504 4.340 0.002 0.000 0.291 106 R C 0.789 177.178 176.300 0.148 0.000 0.974 106 R CA 0.815 57.017 56.100 0.170 0.000 1.077 106 R CB 0.625 31.019 30.300 0.156 0.000 0.926 106 R HN 0.392 nan 8.270 nan 0.000 0.407 107 A N 3.597 126.510 122.820 0.156 0.000 2.229 107 A HA 0.403 4.725 4.320 0.002 0.000 0.211 107 A C 0.097 177.735 177.584 0.089 0.000 1.193 107 A CA 0.728 52.835 52.037 0.116 0.000 0.879 107 A CB 0.518 19.586 19.000 0.113 0.000 0.911 107 A HN 0.793 nan 8.150 nan 0.000 0.492 108 A N -1.348 121.528 122.820 0.093 0.000 2.586 108 A HA 0.678 4.999 4.320 0.002 0.000 0.290 108 A C -0.300 177.317 177.584 0.056 0.000 1.086 108 A CA 0.210 52.285 52.037 0.063 0.000 0.665 108 A CB 0.272 19.302 19.000 0.049 0.000 1.279 108 A HN 0.866 nan 8.150 nan 0.000 0.423 109 T N -2.700 111.872 114.554 0.029 0.000 2.907 109 T HA 0.707 5.058 4.350 0.002 0.000 0.290 109 T C -0.700 173.997 174.700 -0.004 0.000 1.066 109 T CA -0.470 61.636 62.100 0.010 0.000 1.012 109 T CB 1.261 70.133 68.868 0.007 0.000 1.184 109 T HN 2.090 nan 8.240 nan 0.000 0.522 110 C N 1.594 120.885 119.300 -0.015 0.000 2.608 110 C HA 0.734 5.195 4.460 0.002 0.000 0.325 110 C C 1.367 176.347 174.990 -0.016 0.000 1.147 110 C CA 0.230 59.236 59.018 -0.020 0.000 1.359 110 C CB 0.740 28.480 27.740 -0.000 0.000 1.912 110 C HN 1.137 nan 8.230 nan 0.000 0.466 111 S N 3.345 119.030 115.700 -0.025 0.000 2.497 111 S HA 0.276 4.747 4.470 0.002 0.000 0.218 111 S C 0.195 174.773 174.600 -0.036 0.000 1.023 111 S CA 0.009 58.194 58.200 -0.026 0.000 0.913 111 S CB -0.053 63.131 63.200 -0.028 0.000 0.800 111 S HN 0.954 nan 8.310 nan 0.000 0.505 112 K N -0.510 119.861 120.400 -0.049 0.000 2.672 112 K HA 0.526 4.847 4.320 0.002 0.000 0.295 112 K C -1.914 174.634 176.600 -0.087 0.000 1.042 112 K CA -1.158 55.067 56.287 -0.104 0.000 0.869 112 K CB 0.799 33.213 32.500 -0.144 0.000 1.541 112 K HN 0.290 nan 8.250 nan 0.000 0.396 113 Y N -2.217 117.971 120.300 -0.187 0.000 2.597 113 Y HA 0.661 5.212 4.550 0.002 0.000 0.340 113 Y C -1.535 174.187 175.900 -0.297 0.000 1.097 113 Y CA -0.924 56.990 58.100 -0.310 0.000 1.037 113 Y CB 2.274 40.622 38.460 -0.187 0.000 1.305 113 Y HN 0.561 nan 8.280 nan 0.000 0.463 114 T N 2.197 116.535 114.554 -0.360 0.000 2.824 114 T HA 0.372 4.723 4.350 0.002 0.000 0.282 114 T C -1.085 173.549 174.700 -0.111 0.000 0.993 114 T CA -0.865 61.017 62.100 -0.364 0.000 0.967 114 T CB 1.422 69.902 68.868 -0.646 0.000 0.960 114 T HN 0.652 nan 8.240 nan 0.000 0.441 115 E N 2.079 122.304 120.200 0.042 0.000 2.191 115 E HA 0.495 4.846 4.350 0.002 0.000 0.278 115 E C -0.876 175.791 176.600 0.112 0.000 0.972 115 E CA -0.868 55.618 56.400 0.143 0.000 0.804 115 E CB 1.384 31.203 29.700 0.199 0.000 1.110 115 E HN 0.202 nan 8.360 nan 0.000 0.394 116 L N 3.697 125.001 121.223 0.136 0.000 2.344 116 L HA 0.391 4.732 4.340 0.002 0.000 0.272 116 L C -2.137 174.785 176.870 0.087 0.000 1.035 116 L CA -2.099 52.810 54.840 0.115 0.000 0.807 116 L CB 0.413 42.544 42.059 0.120 0.000 1.237 116 L HN 0.404 nan 8.230 nan 0.000 0.442 117 P HA -0.006 nan 4.420 nan 0.000 0.271 117 P C -0.931 176.387 177.300 0.030 0.000 1.216 117 P CA -0.256 62.885 63.100 0.069 0.000 0.776 117 P CB 0.138 31.875 31.700 0.062 0.000 0.881 118 Y N 2.370 122.617 120.300 -0.089 0.000 2.804 118 Y HA 0.178 4.729 4.550 0.001 0.000 0.338 118 Y C 1.694 177.516 175.900 -0.130 0.000 1.252 118 Y CA 1.993 59.978 58.100 -0.192 0.000 1.576 118 Y CB -0.602 37.738 38.460 -0.199 0.000 1.223 118 Y HN 0.859 nan 8.280 nan 0.000 0.536 119 G N 4.795 113.195 108.800 -0.666 0.000 2.184 119 G HA2 -0.279 3.682 3.960 0.002 0.000 0.264 119 G HA3 -0.279 3.682 3.960 0.002 0.000 0.264 119 G C 0.268 175.064 174.900 -0.173 0.000 0.975 119 G CA -0.052 44.757 45.100 -0.486 0.000 0.642 119 G HN 0.550 nan 8.290 nan 0.000 0.536 120 R N 0.891 121.327 120.500 -0.106 0.000 2.593 120 R HA 0.291 4.632 4.340 0.002 0.000 0.282 120 R C 1.255 177.567 176.300 0.021 0.000 1.300 120 R CA -0.121 55.969 56.100 -0.017 0.000 1.221 120 R CB 0.196 30.500 30.300 0.007 0.000 1.157 120 R HN 0.620 nan 8.270 nan 0.000 0.555 121 E N 1.037 121.284 120.200 0.078 0.000 2.150 121 E HA -0.193 4.158 4.350 0.002 0.000 0.193 121 E C 1.038 177.772 176.600 0.222 0.000 0.985 121 E CA 1.358 57.905 56.400 0.245 0.000 0.814 121 E CB 0.290 30.194 29.700 0.340 0.000 0.752 121 E HN 0.538 nan 8.360 nan 0.000 0.466 122 D N 0.869 121.326 120.400 0.096 0.000 2.117 122 D HA -0.150 4.491 4.640 0.002 0.000 0.197 122 D C 2.000 178.335 176.300 0.059 0.000 0.987 122 D CA 0.962 54.989 54.000 0.045 0.000 0.829 122 D CB -0.571 40.239 40.800 0.018 0.000 0.961 122 D HN 0.090 nan 8.370 nan 0.000 0.460 123 V N 0.520 120.472 119.914 0.062 0.000 2.453 123 V HA -0.154 3.967 4.120 0.002 0.000 0.247 123 V C 2.594 178.736 176.094 0.079 0.000 1.048 123 V CA 1.082 63.420 62.300 0.063 0.000 1.049 123 V CB -0.592 31.264 31.823 0.056 0.000 0.672 123 V HN 0.136 nan 8.190 nan 0.000 0.457 124 L N 0.634 121.903 121.223 0.075 0.000 2.046 124 L HA -0.177 4.164 4.340 0.002 0.000 0.208 124 L C 2.410 179.389 176.870 0.181 0.000 1.077 124 L CA 2.161 57.029 54.840 0.047 0.000 0.747 124 L CB -0.845 41.119 42.059 -0.158 0.000 0.896 124 L HN 0.269 nan 8.230 nan 0.000 0.432 125 K N -0.352 120.220 120.400 0.287 0.000 2.020 125 K HA -0.301 4.020 4.320 0.002 0.000 0.212 125 K C 2.163 178.841 176.600 0.130 0.000 1.050 125 K CA 2.106 58.466 56.287 0.120 0.000 0.929 125 K CB -0.313 32.054 32.500 -0.221 0.000 0.714 125 K HN 0.564 nan 8.250 nan 0.000 0.443 126 E N -0.267 119.988 120.200 0.093 0.000 2.085 126 E HA -0.228 4.123 4.350 0.002 0.000 0.194 126 E C 1.704 178.374 176.600 0.116 0.000 0.994 126 E CA 1.266 57.726 56.400 0.100 0.000 0.801 126 E CB -0.147 29.594 29.700 0.068 0.000 0.743 126 E HN 0.453 nan 8.360 nan 0.000 0.453 127 A N 0.314 123.187 122.820 0.090 0.000 1.929 127 A HA -0.073 4.249 4.320 0.002 0.000 0.216 127 A C 2.376 179.972 177.584 0.019 0.000 1.176 127 A CA 1.165 53.191 52.037 -0.019 0.000 0.628 127 A CB -0.433 18.541 19.000 -0.044 0.000 0.816 127 A HN 0.222 nan 8.150 nan 0.000 0.444 128 V N -0.068 119.968 119.914 0.204 0.000 2.358 128 V HA -0.223 3.898 4.120 0.002 0.000 0.246 128 V C 3.032 179.472 176.094 0.576 0.000 1.047 128 V CA 1.856 64.391 62.300 0.392 0.000 1.035 128 V CB -1.157 31.014 31.823 0.579 0.000 0.658 128 V HN 0.599 nan 8.190 nan 0.000 0.452 129 A N 0.377 123.484 122.820 0.478 0.000 1.873 129 A HA -0.186 4.135 4.320 0.002 0.000 0.215 129 A C 2.026 179.803 177.584 0.322 0.000 1.186 129 A CA 2.121 54.371 52.037 0.355 0.000 0.616 129 A CB -0.450 18.729 19.000 0.299 0.000 0.823 129 A HN 0.591 nan 8.150 nan 0.000 0.442 130 N N -1.280 117.556 118.700 0.227 0.000 2.414 130 N HA 0.047 4.788 4.740 0.002 0.000 0.177 130 N C 1.305 176.873 175.510 0.097 0.000 1.062 130 N CA 0.705 53.845 53.050 0.151 0.000 0.890 130 N CB 0.155 38.693 38.487 0.084 0.000 1.070 130 N HN 0.333 nan 8.380 nan 0.000 0.454 131 K N -0.112 120.268 120.400 -0.033 0.000 2.350 131 K HA 0.341 4.662 4.320 0.002 0.000 0.196 131 K C 1.028 177.386 176.600 -0.402 0.000 1.084 131 K CA 0.440 56.563 56.287 -0.274 0.000 0.967 131 K CB 1.080 33.139 32.500 -0.735 0.000 0.950 131 K HN 0.187 nan 8.250 nan 0.000 0.512 132 G N 1.499 110.023 108.800 -0.459 0.000 2.331 132 G HA2 -0.073 3.888 3.960 0.002 0.000 0.402 132 G HA3 -0.073 3.888 3.960 0.002 0.000 0.402 132 G C -3.129 171.315 174.900 -0.760 0.000 1.275 132 G CA -1.198 43.177 45.100 -1.208 0.000 1.003 132 G HN -0.205 nan 8.290 nan 0.000 0.500 133 P HA 0.422 nan 4.420 nan 0.000 0.266 133 P C -0.279 176.953 177.300 -0.114 0.000 1.195 133 P CA -0.159 62.779 63.100 -0.270 0.000 0.768 133 P CB 1.132 32.722 31.700 -0.184 0.000 0.838 134 V N 3.133 123.047 119.914 -0.000 0.000 2.487 134 V HA 0.207 4.328 4.120 0.002 0.000 0.298 134 V C 0.187 176.330 176.094 0.082 0.000 1.028 134 V CA -0.475 61.869 62.300 0.073 0.000 0.860 134 V CB 1.790 33.648 31.823 0.058 0.000 0.991 134 V HN 0.446 nan 8.190 nan 0.000 0.427 135 S N 3.837 119.630 115.700 0.155 0.000 2.533 135 S HA 0.493 4.964 4.470 0.002 0.000 0.282 135 S C -0.085 174.559 174.600 0.075 0.000 1.304 135 S CA -0.338 57.935 58.200 0.122 0.000 1.063 135 S CB 0.964 64.288 63.200 0.207 0.000 0.881 135 S HN 0.911 nan 8.310 nan 0.000 0.493 136 V N 0.471 120.391 119.914 0.010 0.000 3.114 136 V HA 0.984 5.105 4.120 0.002 0.000 0.308 136 V C 0.139 176.224 176.094 -0.015 0.000 1.168 136 V CA -1.091 61.208 62.300 -0.002 0.000 1.015 136 V CB 1.560 33.338 31.823 -0.075 0.000 1.050 136 V HN 0.812 nan 8.190 nan 0.000 0.433 137 G N 0.844 109.668 108.800 0.039 0.000 2.377 137 G HA2 0.677 4.638 3.960 0.002 0.000 0.299 137 G HA3 0.677 4.638 3.960 0.002 0.000 0.299 137 G C -0.415 174.492 174.900 0.012 0.000 1.150 137 G CA -0.085 45.032 45.100 0.028 0.000 0.847 137 G HN 1.877 nan 8.290 nan 0.000 0.501 138 V N -0.555 119.346 119.914 -0.021 0.000 3.001 138 V HA 0.645 4.766 4.120 0.002 0.000 0.314 138 V C -0.788 175.277 176.094 -0.048 0.000 1.099 138 V CA -1.362 60.922 62.300 -0.027 0.000 0.989 138 V CB 2.185 33.992 31.823 -0.027 0.000 1.040 138 V HN 0.548 nan 8.190 nan 0.000 0.434 139 D N 2.252 122.628 120.400 -0.041 0.000 2.344 139 D HA 0.570 5.211 4.640 0.002 0.000 0.253 139 D C 0.606 176.827 176.300 -0.132 0.000 1.255 139 D CA 0.518 54.498 54.000 -0.034 0.000 0.894 139 D CB 1.370 42.192 40.800 0.036 0.000 1.067 139 D HN 0.961 nan 8.370 nan 0.000 0.492 140 A N 4.620 127.259 122.820 -0.301 0.000 2.470 140 A HA 0.105 4.426 4.320 0.002 0.000 0.251 140 A C 1.432 178.886 177.584 -0.218 0.000 1.245 140 A CA -0.349 51.267 52.037 -0.702 0.000 0.932 140 A CB 0.012 18.303 19.000 -1.181 0.000 1.037 140 A HN 0.485 nan 8.150 nan 0.000 0.522 141 R N 1.594 122.016 120.500 -0.131 0.000 4.680 141 R HA 0.149 4.490 4.340 0.002 0.000 0.222 141 R C -0.977 175.000 176.300 -0.537 0.000 1.803 141 R CA 0.065 56.017 56.100 -0.247 0.000 1.560 141 R CB -0.541 29.604 30.300 -0.258 0.000 1.412 141 R HN 0.479 nan 8.270 nan 0.000 0.815 142 H N -0.636 118.513 119.070 0.131 0.000 2.865 142 H HA 0.167 4.724 4.556 0.002 0.000 0.362 142 H C -2.039 173.459 175.328 0.284 0.000 1.114 142 H CA -2.028 54.136 56.048 0.193 0.000 1.208 142 H CB 2.210 32.113 29.762 0.235 0.000 1.727 142 H HN 0.042 nan 8.280 nan 0.000 0.534 143 P HA -0.222 nan 4.420 nan 0.000 0.217 143 P C 1.594 179.173 177.300 0.464 0.000 1.151 143 P CA 2.087 65.393 63.100 0.344 0.000 0.849 143 P CB 0.203 32.047 31.700 0.240 0.000 0.787 144 S N -1.760 114.221 115.700 0.468 0.000 2.400 144 S HA -0.212 4.259 4.470 0.002 0.000 0.232 144 S C 1.915 176.881 174.600 0.611 0.000 1.025 144 S CA 0.943 59.457 58.200 0.523 0.000 0.993 144 S CB -1.693 61.820 63.200 0.522 0.000 0.808 144 S HN 0.086 nan 8.310 nan 0.000 0.478 145 F N 1.372 121.581 119.950 0.431 0.000 2.149 145 F HA 0.109 4.637 4.527 0.001 0.000 0.294 145 F C 1.983 178.048 175.800 0.442 0.000 1.095 145 F CA 1.083 59.167 58.000 0.139 0.000 1.276 145 F CB -0.516 38.553 39.000 0.114 0.000 1.023 145 F HN 0.232 nan 8.300 nan 0.000 0.480 146 F N 0.972 121.293 119.950 0.618 0.000 2.120 146 F HA -0.205 4.325 4.527 0.005 0.000 0.300 146 F C 1.479 177.530 175.800 0.418 0.000 1.095 146 F CA 1.801 60.136 58.000 0.557 0.000 1.249 146 F CB -0.462 38.722 39.000 0.307 0.000 0.995 146 F HN -0.066 nan 8.300 nan 0.000 0.480 147 L N -0.533 120.880 121.223 0.317 0.000 2.611 147 L HA 0.020 4.361 4.340 0.002 0.000 0.229 147 L C -0.075 176.803 176.870 0.014 0.000 1.137 147 L CA -0.462 54.432 54.840 0.090 0.000 0.901 147 L CB -0.925 41.263 42.059 0.215 0.000 1.098 147 L HN 0.105 nan 8.230 nan 0.000 0.456 148 Y N 1.121 121.344 120.300 -0.128 0.000 2.712 148 Y HA -0.117 4.433 4.550 0.001 0.000 0.333 148 Y C 1.291 176.955 175.900 -0.392 0.000 1.225 148 Y CA 0.703 58.648 58.100 -0.259 0.000 1.499 148 Y CB 0.436 38.592 38.460 -0.505 0.000 1.288 148 Y HN -0.012 nan 8.280 nan 0.000 0.575 149 R N 1.917 121.731 120.500 -1.143 0.000 2.197 149 R HA 0.267 4.608 4.340 0.002 0.000 0.188 149 R C -0.582 175.057 176.300 -1.101 0.000 1.015 149 R CA 0.770 56.331 56.100 -0.899 0.000 1.132 149 R CB 0.331 30.359 30.300 -0.454 0.000 1.134 149 R HN 0.778 nan 8.270 nan 0.000 0.560 150 S N -1.557 113.509 115.700 -1.057 0.000 2.587 150 S HA 0.668 5.139 4.470 0.002 0.000 0.269 150 S C -0.214 174.270 174.600 -0.194 0.000 1.154 150 S CA -0.380 57.501 58.200 -0.531 0.000 0.824 150 S CB 1.654 64.686 63.200 -0.280 0.000 1.118 150 S HN 0.649 nan 8.310 nan 0.000 0.462 151 G N -0.295 108.503 108.800 -0.003 0.000 2.660 151 G HA2 0.003 3.964 3.960 0.002 0.000 0.215 151 G HA3 0.003 3.964 3.960 0.002 0.000 0.215 151 G C -0.853 174.166 174.900 0.197 0.000 1.345 151 G CA -0.460 44.679 45.100 0.066 0.000 0.877 151 G HN 1.769 nan 8.290 nan 0.000 0.549 152 V N 1.192 121.201 119.914 0.160 0.000 2.368 152 V HA 0.386 4.507 4.120 0.002 0.000 0.266 152 V C 0.365 176.625 176.094 0.277 0.000 1.045 152 V CA -0.255 62.163 62.300 0.197 0.000 0.899 152 V CB 0.736 32.656 31.823 0.161 0.000 1.006 152 V HN 0.797 nan 8.190 nan 0.000 0.470 153 Y N 6.524 126.935 120.300 0.186 0.000 2.569 153 Y HA 0.303 4.853 4.550 0.001 0.000 0.332 153 Y C -0.677 175.374 175.900 0.252 0.000 1.120 153 Y CA -0.242 57.976 58.100 0.197 0.000 1.416 153 Y CB 0.138 38.593 38.460 -0.009 0.000 1.210 153 Y HN 0.617 nan 8.280 nan 0.000 0.528 154 Y N 5.560 125.585 120.300 -0.457 0.000 2.386 154 Y HA 0.422 4.973 4.550 0.002 0.000 0.334 154 Y C -1.547 174.084 175.900 -0.448 0.000 1.002 154 Y CA -1.045 56.764 58.100 -0.485 0.000 1.068 154 Y CB 1.286 39.535 38.460 -0.352 0.000 1.203 154 Y HN 0.638 nan 8.280 nan 0.000 0.443 155 E N 8.218 127.917 120.200 -0.835 0.000 2.279 155 E HA 0.484 4.835 4.350 0.002 0.000 0.252 155 E C -2.641 173.664 176.600 -0.493 0.000 0.894 155 E CA -2.804 53.287 56.400 -0.515 0.000 0.785 155 E CB 1.822 31.290 29.700 -0.387 0.000 1.237 155 E HN 0.358 nan 8.360 nan 0.000 0.418 156 P HA -0.054 nan 4.420 nan 0.000 0.220 156 P C 0.583 177.815 177.300 -0.114 0.000 1.148 156 P CA 0.841 63.870 63.100 -0.119 0.000 0.803 156 P CB 0.419 32.165 31.700 0.077 0.000 0.782 157 S N -1.885 113.705 115.700 -0.184 0.000 2.561 157 S HA -0.015 4.456 4.470 0.002 0.000 0.225 157 S C 1.015 175.446 174.600 -0.283 0.000 0.977 157 S CA 0.016 58.111 58.200 -0.176 0.000 0.926 157 S CB -0.971 62.157 63.200 -0.119 0.000 0.769 157 S HN 0.211 nan 8.310 nan 0.000 0.533 158 c N 3.049 121.405 118.600 -0.406 0.000 2.703 158 c HA 0.399 4.970 4.570 0.002 0.000 0.411 158 c C 1.422 175.441 174.090 -0.117 0.000 1.290 158 c CA -0.135 56.005 56.329 -0.314 0.000 2.054 158 c CB 0.014 42.222 42.510 -0.504 0.000 2.732 158 c HN 0.636 nan 8.230 nan 0.000 0.650 159 T N 0.446 114.983 114.554 -0.028 0.000 2.858 159 T HA 0.372 4.723 4.350 0.002 0.000 0.285 159 T C 0.116 174.820 174.700 0.007 0.000 1.052 159 T CA -0.597 61.511 62.100 0.013 0.000 1.009 159 T CB 1.248 70.154 68.868 0.063 0.000 1.241 159 T HN 0.665 nan 8.240 nan 0.000 0.542 160 Q N -0.115 119.714 119.800 0.049 0.000 2.403 160 Q HA 0.165 4.506 4.340 0.002 0.000 0.203 160 Q C -0.258 175.823 176.000 0.135 0.000 0.932 160 Q CA 0.099 55.935 55.803 0.055 0.000 0.945 160 Q CB -0.286 28.492 28.738 0.066 0.000 1.045 160 Q HN 0.578 nan 8.270 nan 0.000 0.511 161 N N 1.153 119.937 118.700 0.140 0.000 2.411 161 N HA 0.145 4.886 4.740 0.002 0.000 0.259 161 N C -0.557 175.028 175.510 0.125 0.000 1.103 161 N CA -0.355 52.796 53.050 0.169 0.000 0.954 161 N CB 1.270 39.830 38.487 0.121 0.000 1.085 161 N HN 0.006 nan 8.380 nan 0.000 0.485 162 V N 0.823 120.835 119.914 0.163 0.000 2.743 162 V HA 0.538 4.659 4.120 0.002 0.000 0.301 162 V C 0.386 176.499 176.094 0.032 0.000 1.057 162 V CA -0.497 61.863 62.300 0.100 0.000 1.006 162 V CB 1.714 33.632 31.823 0.160 0.000 1.024 162 V HN 0.930 nan 8.190 nan 0.000 0.473 163 N N -0.412 118.290 118.700 0.003 0.000 1.938 163 N HA 0.195 4.936 4.740 0.002 0.000 0.225 163 N C -0.424 175.106 175.510 0.033 0.000 1.400 163 N CA -0.077 52.962 53.050 -0.018 0.000 0.772 163 N CB -0.194 38.275 38.487 -0.029 0.000 1.124 163 N HN 0.962 nan 8.380 nan 0.000 0.513 164 H N -0.126 118.875 119.070 -0.114 0.000 3.017 164 H HA 0.664 5.222 4.556 0.003 0.000 0.340 164 H C -0.703 174.559 175.328 -0.110 0.000 1.014 164 H CA -0.672 55.303 56.048 -0.122 0.000 1.341 164 H CB 1.415 31.041 29.762 -0.227 0.000 1.739 164 H HN 0.243 nan 8.280 nan 0.000 0.506 165 G N 3.589 112.131 108.800 -0.431 0.000 2.353 165 G HA2 0.533 4.494 3.960 0.002 0.000 0.284 165 G HA3 0.533 4.494 3.960 0.002 0.000 0.284 165 G C -0.544 174.066 174.900 -0.482 0.000 1.172 165 G CA 0.171 45.079 45.100 -0.319 0.000 0.854 165 G HN 0.767 nan 8.290 nan 0.000 0.485 166 V N 0.403 120.138 119.914 -0.299 0.000 3.103 166 V HA 0.861 4.982 4.120 0.002 0.000 0.311 166 V C -1.275 174.750 176.094 -0.115 0.000 1.322 166 V CA -1.355 60.793 62.300 -0.254 0.000 1.063 166 V CB 1.743 33.434 31.823 -0.219 0.000 1.090 166 V HN 0.726 nan 8.190 nan 0.000 0.462 167 L N 0.834 122.013 121.223 -0.074 0.000 2.406 167 L HA 0.761 5.102 4.340 0.002 0.000 0.272 167 L C -0.720 176.183 176.870 0.056 0.000 0.980 167 L CA -0.358 54.479 54.840 -0.005 0.000 0.831 167 L CB 1.851 43.910 42.059 0.000 0.000 1.253 167 L HN 0.651 nan 8.230 nan 0.000 0.406 168 V N 6.130 126.087 119.914 0.072 0.000 2.389 168 V HA 0.145 4.266 4.120 0.002 0.000 0.264 168 V C 0.957 177.183 176.094 0.220 0.000 1.049 168 V CA 0.191 62.586 62.300 0.158 0.000 0.932 168 V CB 1.146 33.010 31.823 0.068 0.000 1.011 168 V HN 0.689 nan 8.190 nan 0.000 0.475 169 V N 2.224 122.322 119.914 0.308 0.000 3.621 169 V HA 0.783 4.904 4.120 0.002 0.000 0.285 169 V C 0.702 177.087 176.094 0.485 0.000 1.346 169 V CA 0.727 63.250 62.300 0.371 0.000 1.104 169 V CB -0.253 31.786 31.823 0.360 0.000 0.913 169 V HN 0.931 nan 8.190 nan 0.000 0.432 170 G N -0.152 108.915 108.800 0.445 0.000 2.321 170 G HA2 0.567 4.529 3.960 0.002 0.000 0.296 170 G HA3 0.567 4.529 3.960 0.002 0.000 0.296 170 G C -1.583 173.570 174.900 0.422 0.000 1.287 170 G CA -0.152 45.128 45.100 0.300 0.000 0.846 170 G HN 0.964 nan 8.290 nan 0.000 0.508 171 Y N -2.723 117.660 120.300 0.139 0.000 2.713 171 Y HA 0.860 5.411 4.550 0.002 0.000 0.335 171 Y C 0.254 175.896 175.900 -0.430 0.000 1.222 171 Y CA -0.492 57.518 58.100 -0.151 0.000 1.061 171 Y CB 1.127 39.400 38.460 -0.311 0.000 1.314 171 Y HN 1.907 nan 8.280 nan 0.000 0.453 172 G N 0.074 108.384 108.800 -0.816 0.000 2.393 172 G HA2 0.450 4.411 3.960 0.002 0.000 0.264 172 G HA3 0.450 4.411 3.960 0.002 0.000 0.264 172 G C -2.443 171.863 174.900 -0.990 0.000 1.221 172 G CA -0.302 44.332 45.100 -0.776 0.000 0.912 172 G HN 1.243 nan 8.290 nan 0.000 0.483 173 D N -1.347 118.808 120.400 -0.409 0.000 2.661 173 D HA 0.493 5.134 4.640 0.002 0.000 0.228 173 D C -1.718 174.742 176.300 0.268 0.000 1.210 173 D CA -0.638 53.331 54.000 -0.051 0.000 0.826 173 D CB 2.553 43.308 40.800 -0.075 0.000 1.542 173 D HN 0.728 nan 8.370 nan 0.000 0.447 174 L N 1.979 123.365 121.223 0.272 0.000 2.324 174 L HA 0.378 4.719 4.340 0.002 0.000 0.274 174 L C 0.442 177.359 176.870 0.079 0.000 1.012 174 L CA -0.049 54.890 54.840 0.166 0.000 0.859 174 L CB -0.049 42.083 42.059 0.122 0.000 1.224 174 L HN 0.807 nan 8.230 nan 0.000 0.429 175 N N 4.012 122.741 118.700 0.048 0.000 2.735 175 N HA -0.227 4.514 4.740 0.002 0.000 0.248 175 N C 0.936 176.451 175.510 0.009 0.000 1.083 175 N CA 0.780 53.842 53.050 0.020 0.000 0.703 175 N CB -0.576 37.918 38.487 0.013 0.000 1.005 175 N HN 1.289 nan 8.380 nan 0.000 0.550 176 G N -0.048 108.756 108.800 0.007 0.000 2.195 176 G HA2 -0.324 3.637 3.960 0.002 0.000 0.246 176 G HA3 -0.324 3.637 3.960 0.002 0.000 0.246 176 G C -0.045 174.843 174.900 -0.020 0.000 0.984 176 G CA 0.623 45.714 45.100 -0.015 0.000 0.633 176 G HN 0.544 nan 8.290 nan 0.000 0.525 177 K N 1.645 122.050 120.400 0.009 0.000 2.273 177 K HA 0.387 4.708 4.320 0.002 0.000 0.287 177 K C 0.272 176.895 176.600 0.039 0.000 1.089 177 K CA -0.316 55.978 56.287 0.013 0.000 0.909 177 K CB 0.204 32.724 32.500 0.032 0.000 1.123 177 K HN 0.463 nan 8.250 nan 0.000 0.473 178 E N 3.101 123.270 120.200 -0.052 0.000 2.383 178 E HA 0.066 4.417 4.350 0.002 0.000 0.264 178 E C -0.832 175.709 176.600 -0.099 0.000 1.050 178 E CA -0.041 56.257 56.400 -0.170 0.000 0.896 178 E CB 0.573 30.121 29.700 -0.253 0.000 0.982 178 E HN 0.462 nan 8.360 nan 0.000 0.424 179 Y N -1.020 119.185 120.300 -0.159 0.000 2.644 179 Y HA 0.574 5.125 4.550 0.002 0.000 0.338 179 Y C -1.487 174.288 175.900 -0.209 0.000 1.119 179 Y CA -1.595 56.445 58.100 -0.099 0.000 1.060 179 Y CB 0.846 39.334 38.460 0.047 0.000 1.294 179 Y HN 0.426 nan 8.280 nan 0.000 0.472 180 W N 2.551 124.089 121.300 0.398 0.000 2.469 180 W HA 0.582 5.243 4.660 0.001 0.000 0.320 180 W C -1.086 175.712 176.519 0.466 0.000 1.086 180 W CA -0.853 56.706 57.345 0.357 0.000 1.211 180 W CB 1.890 31.499 29.460 0.249 0.000 1.298 180 W HN 0.471 nan 8.180 nan 0.000 0.525 181 L N 5.148 126.789 121.223 0.697 0.000 2.261 181 L HA 0.527 4.869 4.340 0.002 0.000 0.289 181 L C -0.745 176.387 176.870 0.437 0.000 1.059 181 L CA -0.395 54.752 54.840 0.511 0.000 0.816 181 L CB 0.326 42.643 42.059 0.430 0.000 1.191 181 L HN 0.179 nan 8.230 nan 0.000 0.431 182 V N 5.519 125.652 119.914 0.365 0.000 2.448 182 V HA 0.384 4.505 4.120 0.002 0.000 0.295 182 V C 0.077 176.268 176.094 0.161 0.000 1.025 182 V CA -0.917 61.530 62.300 0.244 0.000 0.859 182 V CB 1.563 33.486 31.823 0.167 0.000 0.988 182 V HN 0.649 nan 8.190 nan 0.000 0.431 183 K N 3.922 124.333 120.400 0.017 0.000 2.276 183 K HA 0.279 4.600 4.320 0.002 0.000 0.285 183 K C -0.189 176.202 176.600 -0.348 0.000 1.062 183 K CA -0.300 55.748 56.287 -0.399 0.000 0.918 183 K CB 0.547 32.883 32.500 -0.273 0.000 1.055 183 K HN 0.704 nan 8.250 nan 0.000 0.477 184 N N 0.640 119.077 118.700 -0.439 0.000 2.491 184 N HA 0.176 4.917 4.740 0.002 0.000 0.279 184 N C -0.551 174.664 175.510 -0.493 0.000 1.236 184 N CA -0.426 52.323 53.050 -0.502 0.000 0.982 184 N CB 1.291 39.324 38.487 -0.757 0.000 1.194 184 N HN 0.505 nan 8.380 nan 0.000 0.582 185 S N -0.491 114.877 115.700 -0.553 0.000 2.751 185 S HA 0.273 4.744 4.470 0.002 0.000 0.247 185 S C -0.555 173.906 174.600 -0.232 0.000 1.103 185 S CA -0.659 57.230 58.200 -0.518 0.000 1.090 185 S CB -0.497 62.262 63.200 -0.735 0.000 0.928 185 S HN 0.526 nan 8.310 nan 0.000 0.502 186 W N 2.236 123.342 121.300 -0.324 0.000 2.862 186 W HA 0.624 5.285 4.660 0.002 0.000 0.426 186 W C 1.098 177.682 176.519 0.109 0.000 0.950 186 W CA -0.587 56.628 57.345 -0.217 0.000 2.150 186 W CB -0.505 28.792 29.460 -0.273 0.000 1.161 186 W HN 0.718 nan 8.180 nan 0.000 0.696 187 G N 0.370 109.367 108.800 0.328 0.000 2.795 187 G HA2 -0.308 3.653 3.960 0.002 0.000 0.664 187 G HA3 -0.308 3.653 3.960 0.002 0.000 0.664 187 G C 0.267 175.380 174.900 0.354 0.000 1.381 187 G CA -0.164 45.204 45.100 0.447 0.000 0.853 187 G HN 0.283 nan 8.290 nan 0.000 0.545 188 H N 0.427 119.578 119.070 0.135 0.000 2.524 188 H HA 0.048 4.605 4.556 0.002 0.000 0.282 188 H C 2.403 177.801 175.328 0.118 0.000 1.016 188 H CA 1.322 57.440 56.048 0.116 0.000 1.270 188 H CB 0.129 29.935 29.762 0.075 0.000 1.394 188 H HN 0.391 nan 8.280 nan 0.000 0.568 189 N N 0.174 119.025 118.700 0.250 0.000 2.515 189 N HA -0.062 4.679 4.740 0.002 0.000 0.185 189 N C -0.050 175.556 175.510 0.159 0.000 1.109 189 N CA 0.073 53.215 53.050 0.154 0.000 0.903 189 N CB -0.011 38.539 38.487 0.106 0.000 0.969 189 N HN 0.245 nan 8.380 nan 0.000 0.450 190 F N 1.249 121.259 119.950 0.100 0.000 2.396 190 F HA 0.481 5.009 4.527 0.001 0.000 0.343 190 F C 1.287 177.122 175.800 0.059 0.000 1.104 190 F CA 0.067 58.115 58.000 0.080 0.000 1.161 190 F CB 0.524 39.624 39.000 0.166 0.000 1.146 190 F HN 0.228 nan 8.300 nan 0.000 0.522 191 G N 5.185 113.444 108.800 -0.902 0.000 2.566 191 G HA2 -0.301 3.660 3.960 0.002 0.000 0.280 191 G HA3 -0.301 3.660 3.960 0.002 0.000 0.280 191 G C -0.470 174.277 174.900 -0.256 0.000 1.225 191 G CA 0.210 44.899 45.100 -0.685 0.000 0.966 191 G HN 0.820 nan 8.290 nan 0.000 0.560 192 E N 2.069 122.261 120.200 -0.014 0.000 1.924 192 E HA 0.425 4.776 4.350 0.002 0.000 0.261 192 E C 0.103 176.782 176.600 0.131 0.000 1.088 192 E CA 0.216 56.630 56.400 0.024 0.000 0.909 192 E CB 0.001 29.732 29.700 0.052 0.000 1.112 192 E HN 0.524 nan 8.360 nan 0.000 0.425 193 E N 1.269 121.526 120.200 0.095 0.000 2.360 193 E HA -0.309 4.042 4.350 0.002 0.000 0.238 193 E C 0.750 177.477 176.600 0.212 0.000 1.186 193 E CA 0.328 56.821 56.400 0.155 0.000 0.719 193 E CB -1.317 28.463 29.700 0.133 0.000 1.236 193 E HN 1.007 nan 8.360 nan 0.000 0.386 194 G N -1.544 107.373 108.800 0.194 0.000 2.194 194 G HA2 -0.327 3.634 3.960 0.002 0.000 0.236 194 G HA3 -0.327 3.634 3.960 0.002 0.000 0.236 194 G C -0.138 174.776 174.900 0.022 0.000 0.987 194 G CA 0.241 45.411 45.100 0.117 0.000 0.635 194 G HN 0.306 nan 8.290 nan 0.000 0.520 195 Y N -0.345 120.041 120.300 0.143 0.000 2.496 195 Y HA 0.788 5.339 4.550 0.002 0.000 0.331 195 Y C 0.434 176.407 175.900 0.121 0.000 1.140 195 Y CA -0.871 57.300 58.100 0.119 0.000 1.166 195 Y CB 1.866 40.361 38.460 0.058 0.000 1.249 195 Y HN 0.240 nan 8.280 nan 0.000 0.479 196 I N 2.107 122.779 120.570 0.169 0.000 2.569 196 I HA 0.465 4.636 4.170 0.002 0.000 0.290 196 I C -1.242 174.835 176.117 -0.067 0.000 1.088 196 I CA -0.877 60.302 61.300 -0.202 0.000 1.047 196 I CB 1.272 38.874 38.000 -0.663 0.000 1.237 196 I HN 0.615 nan 8.210 nan 0.000 0.421 197 R N 8.046 128.486 120.500 -0.099 0.000 2.204 197 R HA 0.537 4.878 4.340 0.002 0.000 0.341 197 R C -0.981 175.402 176.300 0.138 0.000 1.035 197 R CA -0.417 55.694 56.100 0.018 0.000 0.887 197 R CB 1.233 31.353 30.300 -0.300 0.000 1.114 197 R HN 0.587 nan 8.270 nan 0.000 0.473 198 M N 1.764 121.558 119.600 0.324 0.000 2.404 198 M HA 0.359 4.840 4.480 0.002 0.000 0.338 198 M C 0.269 176.852 176.300 0.471 0.000 1.150 198 M CA -0.804 54.760 55.300 0.440 0.000 1.016 198 M CB 2.015 34.909 32.600 0.490 0.000 1.672 198 M HN 0.570 nan 8.290 nan 0.000 0.448 199 A N 2.924 125.991 122.820 0.411 0.000 2.584 199 A HA 0.115 4.436 4.320 0.002 0.000 0.239 199 A C -0.027 177.737 177.584 0.301 0.000 1.043 199 A CA 0.502 52.702 52.037 0.271 0.000 0.756 199 A CB -0.048 19.045 19.000 0.155 0.000 0.963 199 A HN 0.894 nan 8.150 nan 0.000 0.511 200 R N 2.640 123.178 120.500 0.063 0.000 2.514 200 R HA 0.388 4.729 4.340 0.002 0.000 0.301 200 R C -0.273 175.993 176.300 -0.057 0.000 0.962 200 R CA -0.493 55.534 56.100 -0.121 0.000 0.882 200 R CB 0.476 30.292 30.300 -0.806 0.000 1.143 200 R HN 0.844 nan 8.270 nan 0.000 0.452 201 N N 2.557 121.284 118.700 0.044 0.000 2.776 201 N HA -0.133 4.608 4.740 0.002 0.000 0.249 201 N C -1.264 174.266 175.510 0.033 0.000 1.111 201 N CA 0.854 53.917 53.050 0.021 0.000 0.711 201 N CB -0.440 38.008 38.487 -0.066 0.000 1.065 201 N HN 0.644 nan 8.380 nan 0.000 0.556 202 K N 0.150 120.609 120.400 0.098 0.000 3.205 202 K HA 0.407 4.728 4.320 0.002 0.000 0.202 202 K C 0.923 177.635 176.600 0.187 0.000 1.160 202 K CA 0.249 56.596 56.287 0.100 0.000 0.995 202 K CB 0.098 32.642 32.500 0.073 0.000 1.041 202 K HN 0.381 nan 8.250 nan 0.000 0.507 203 G N 2.591 111.474 108.800 0.138 0.000 2.289 203 G HA2 -0.314 3.647 3.960 0.002 0.000 0.280 203 G HA3 -0.314 3.647 3.960 0.002 0.000 0.280 203 G C 0.150 175.130 174.900 0.133 0.000 1.089 203 G CA 0.194 45.371 45.100 0.128 0.000 0.939 203 G HN 0.538 nan 8.290 nan 0.000 0.499 204 N N -0.444 118.331 118.700 0.125 0.000 2.705 204 N HA -0.241 4.500 4.740 0.002 0.000 0.255 204 N C 0.214 175.795 175.510 0.119 0.000 1.008 204 N CA 1.473 54.569 53.050 0.076 0.000 0.742 204 N CB -1.649 36.793 38.487 -0.074 0.000 0.906 204 N HN 0.975 nan 8.380 nan 0.000 0.541 205 H N 0.618 119.763 119.070 0.126 0.000 2.964 205 H HA 0.098 4.655 4.556 0.002 0.000 0.328 205 H C 0.955 176.341 175.328 0.097 0.000 1.030 205 H CA 1.421 57.539 56.048 0.116 0.000 1.445 205 H CB 0.311 30.189 29.762 0.193 0.000 1.449 205 H HN 0.617 nan 8.280 nan 0.000 0.581 206 c N 3.125 121.439 118.600 -0.476 0.000 4.297 206 c HA -0.208 4.363 4.570 0.002 0.000 0.290 206 c C 1.617 175.658 174.090 -0.082 0.000 1.444 206 c CA 1.027 57.196 56.329 -0.265 0.000 1.982 206 c CB -2.436 39.969 42.510 -0.176 0.000 1.276 206 c HN 1.252 nan 8.230 nan 0.000 0.797 207 G N -0.490 108.270 108.800 -0.067 0.000 2.160 207 G HA2 -0.356 3.605 3.960 0.002 0.000 0.251 207 G HA3 -0.356 3.605 3.960 0.002 0.000 0.251 207 G C 0.567 175.412 174.900 -0.091 0.000 1.008 207 G CA 0.533 45.589 45.100 -0.073 0.000 0.724 207 G HN 1.001 nan 8.290 nan 0.000 0.514 208 I N -0.160 120.369 120.570 -0.068 0.000 2.335 208 I HA 0.081 4.252 4.170 0.002 0.000 0.251 208 I C 2.378 178.355 176.117 -0.234 0.000 1.129 208 I CA 2.144 63.371 61.300 -0.121 0.000 1.402 208 I CB 0.020 37.952 38.000 -0.113 0.000 1.069 208 I HN 0.409 nan 8.210 nan 0.000 0.424 209 A N -1.105 121.571 122.820 -0.241 0.000 2.460 209 A HA 0.192 4.513 4.320 0.002 0.000 0.258 209 A C 1.983 179.329 177.584 -0.396 0.000 1.300 209 A CA 0.262 52.128 52.037 -0.284 0.000 0.913 209 A CB -0.240 18.635 19.000 -0.208 0.000 1.031 209 A HN 0.371 nan 8.150 nan 0.000 0.512 210 S N -0.325 115.092 115.700 -0.472 0.000 2.355 210 S HA 0.053 4.524 4.470 0.002 0.000 0.222 210 S C 0.025 174.070 174.600 -0.925 0.000 1.031 210 S CA 1.112 58.775 58.200 -0.895 0.000 0.993 210 S CB -0.230 62.588 63.200 -0.637 0.000 0.859 210 S HN 0.557 nan 8.310 nan 0.000 0.453 211 F N 1.398 121.358 119.950 0.015 0.000 2.593 211 F HA 0.415 4.943 4.527 0.001 0.000 0.336 211 F C -2.959 172.869 175.800 0.046 0.000 1.491 211 F CA -2.508 55.538 58.000 0.075 0.000 1.114 211 F CB 0.700 39.762 39.000 0.104 0.000 1.468 211 F HN -0.056 nan 8.300 nan 0.000 0.579 212 P HA 0.454 nan 4.420 nan 0.000 0.282 212 P C -0.407 177.006 177.300 0.188 0.000 1.249 212 P CA -0.296 62.870 63.100 0.110 0.000 0.806 212 P CB 1.787 33.504 31.700 0.029 0.000 0.984 213 S N 1.154 116.991 115.700 0.228 0.000 2.579 213 S HA 0.834 5.305 4.470 0.002 0.000 0.272 213 S C -1.517 173.280 174.600 0.328 0.000 1.141 213 S CA -0.768 57.595 58.200 0.273 0.000 0.843 213 S CB 1.283 64.685 63.200 0.337 0.000 1.122 213 S HN 0.526 nan 8.310 nan 0.000 0.468 214 Y N -1.376 118.986 120.300 0.105 0.000 2.513 214 Y HA 0.888 5.439 4.550 0.002 0.000 0.340 214 Y C -3.425 172.304 175.900 -0.284 0.000 1.055 214 Y CA -2.406 55.641 58.100 -0.088 0.000 1.020 214 Y CB 1.473 39.888 38.460 -0.075 0.000 1.301 214 Y HN 0.594 nan 8.280 nan 0.000 0.453 215 P HA 0.442 nan 4.420 nan 0.000 0.283 215 P C -1.363 175.823 177.300 -0.189 0.000 1.278 215 P CA -0.402 62.342 63.100 -0.593 0.000 0.834 215 P CB 2.501 33.588 31.700 -1.022 0.000 1.150 216 E N 0.163 120.275 120.200 -0.147 0.000 2.317 216 E HA 0.401 4.752 4.350 0.002 0.000 0.270 216 E C 0.048 176.612 176.600 -0.060 0.000 0.885 216 E CA -1.023 55.344 56.400 -0.054 0.000 0.760 216 E CB 1.549 31.245 29.700 -0.007 0.000 1.227 216 E HN 0.276 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.548 120.570 -0.036 0.000 2.984 217 I HA 0.000 4.171 4.170 0.002 0.000 0.288 217 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 217 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494