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 1re4_1_E DATA FIRST_RESID 166 DATA SEQUENCE RVLRSILENL RSKIQKLESD VSAQMEYCRT PCTVScNIPV VSGKEcEEII DATA SEQUENCE RKGGETSEMY LIQPDSSVKP YRVYcDMNTE NGGWTVIQNR QDGSVDFGRK DATA SEQUENCE WDPYKQGFGN VATNTDGKNY cGLPGEYWLG NDKISQLTRM GPTELLIEME DATA SEQUENCE DWKGDKVKAH YGGFTVQNEA NKYQISVNKY RGTAGNALMD GASQLMGENR DATA SEQUENCE TMTIHNGMFF STYDRDNDGW LTSDPRKQcS KEAGGGWWYN RcHAANPNGR DATA SEQUENCE YYWGGQYTWD MAKHGTDDGV VWMNWKGSWY SMRKMSMKIR PFFP 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 166 R HA 0.000 nan 4.340 nan 0.000 0.208 166 R C 0.000 176.299 176.300 -0.002 0.000 0.893 166 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 166 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 167 V N 1.689 121.602 119.914 -0.003 0.000 2.867 167 V HA -0.176 3.944 4.120 -0.000 0.000 0.260 167 V C 2.271 178.363 176.094 -0.003 0.000 1.099 167 V CA 1.530 63.828 62.300 -0.003 0.000 1.122 167 V CB -0.550 31.271 31.823 -0.003 0.000 0.708 167 V HN 0.463 nan 8.190 nan 0.000 0.490 168 L N 0.580 121.801 121.223 -0.003 0.000 2.137 168 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 168 L C 2.551 179.419 176.870 -0.003 0.000 1.085 168 L CA 2.122 56.960 54.840 -0.003 0.000 0.760 168 L CB -0.636 41.422 42.059 -0.002 0.000 0.893 168 L HN 0.268 nan 8.230 nan 0.000 0.434 169 R N -1.426 119.072 120.500 -0.003 0.000 2.115 169 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 169 R C 2.462 178.760 176.300 -0.004 0.000 1.111 169 R CA 1.354 57.452 56.100 -0.004 0.000 0.976 169 R CB -0.269 30.029 30.300 -0.003 0.000 0.870 169 R HN 0.527 nan 8.270 nan 0.000 0.445 170 S N 1.200 116.897 115.700 -0.004 0.000 2.344 170 S HA -0.169 4.301 4.470 -0.000 0.000 0.217 170 S C 2.128 176.724 174.600 -0.006 0.000 1.033 170 S CA 1.619 59.816 58.200 -0.005 0.000 1.017 170 S CB -0.451 62.745 63.200 -0.005 0.000 0.941 170 S HN 0.494 nan 8.310 nan 0.000 0.430 171 I N -0.299 120.267 120.570 -0.006 0.000 2.179 171 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 171 I C 2.378 178.491 176.117 -0.007 0.000 1.088 171 I CA 1.633 62.929 61.300 -0.007 0.000 1.357 171 I CB -0.658 37.338 38.000 -0.007 0.000 1.051 171 I HN 0.289 nan 8.210 nan 0.000 0.409 172 L N 0.757 121.977 121.223 -0.006 0.000 2.127 172 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 172 L C 2.673 179.539 176.870 -0.007 0.000 1.089 172 L CA 1.590 56.426 54.840 -0.006 0.000 0.757 172 L CB -0.443 41.613 42.059 -0.005 0.000 0.899 172 L HN 0.388 nan 8.230 nan 0.000 0.434 173 E N -0.771 119.425 120.200 -0.007 0.000 2.122 173 E HA -0.173 4.176 4.350 -0.000 0.000 0.190 173 E C 1.728 178.323 176.600 -0.008 0.000 0.977 173 E CA 0.931 57.327 56.400 -0.007 0.000 0.820 173 E CB -0.082 29.614 29.700 -0.006 0.000 0.770 173 E HN 0.472 nan 8.360 nan 0.000 0.462 174 N N 1.346 120.041 118.700 -0.009 0.000 2.069 174 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 174 N C 1.836 177.339 175.510 -0.011 0.000 1.031 174 N CA 1.122 54.167 53.050 -0.010 0.000 0.852 174 N CB -0.087 38.394 38.487 -0.010 0.000 1.018 174 N HN 0.051 nan 8.380 nan 0.000 0.423 175 L N -0.023 121.193 121.223 -0.011 0.000 2.056 175 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 175 L C 2.767 179.630 176.870 -0.012 0.000 1.078 175 L CA 0.922 55.755 54.840 -0.013 0.000 0.749 175 L CB -0.596 41.456 42.059 -0.012 0.000 0.901 175 L HN 0.318 nan 8.230 nan 0.000 0.433 176 R N -0.188 120.305 120.500 -0.011 0.000 2.105 176 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 176 R C 2.495 178.788 176.300 -0.011 0.000 1.135 176 R CA 1.875 57.969 56.100 -0.010 0.000 0.967 176 R CB -0.178 30.116 30.300 -0.009 0.000 0.861 176 R HN 0.221 nan 8.270 nan 0.000 0.442 177 S N 0.103 115.796 115.700 -0.011 0.000 2.387 177 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 177 S C 1.685 176.277 174.600 -0.013 0.000 1.026 177 S CA 0.762 58.955 58.200 -0.012 0.000 0.972 177 S CB 0.073 63.266 63.200 -0.011 0.000 0.814 177 S HN 0.225 nan 8.310 nan 0.000 0.477 178 K N 1.208 121.600 120.400 -0.015 0.000 2.097 178 K HA 0.040 4.360 4.320 -0.000 0.000 0.206 178 K C 1.971 178.561 176.600 -0.018 0.000 1.049 178 K CA 1.069 57.346 56.287 -0.017 0.000 0.933 178 K CB -0.625 31.864 32.500 -0.018 0.000 0.717 178 K HN 0.489 nan 8.250 nan 0.000 0.442 179 I N 0.994 121.554 120.570 -0.017 0.000 2.252 179 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 179 I C 2.670 178.776 176.117 -0.018 0.000 1.102 179 I CA 1.070 62.360 61.300 -0.017 0.000 1.385 179 I CB -0.219 37.772 38.000 -0.015 0.000 1.064 179 I HN 0.117 nan 8.210 nan 0.000 0.414 180 Q N 1.888 121.678 119.800 -0.016 0.000 2.124 180 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 180 Q C 1.941 177.930 176.000 -0.018 0.000 0.977 180 Q CA 2.020 57.813 55.803 -0.017 0.000 0.850 180 Q CB -0.182 28.547 28.738 -0.014 0.000 0.901 180 Q HN 0.420 nan 8.270 nan 0.000 0.429 181 K N -0.019 120.370 120.400 -0.017 0.000 1.985 181 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 181 K C 1.861 178.448 176.600 -0.021 0.000 1.047 181 K CA 1.948 58.224 56.287 -0.018 0.000 0.932 181 K CB -0.741 31.749 32.500 -0.017 0.000 0.716 181 K HN 0.341 nan 8.250 nan 0.000 0.439 182 L N 0.486 121.696 121.223 -0.022 0.000 2.056 182 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 182 L C 2.676 179.530 176.870 -0.027 0.000 1.078 182 L CA 1.502 56.327 54.840 -0.025 0.000 0.749 182 L CB -0.635 41.409 42.059 -0.025 0.000 0.901 182 L HN 0.341 nan 8.230 nan 0.000 0.433 183 E N 0.259 120.443 120.200 -0.026 0.000 2.118 183 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 183 E C 2.235 178.814 176.600 -0.035 0.000 0.992 183 E CA 1.689 58.072 56.400 -0.028 0.000 0.804 183 E CB -0.060 29.625 29.700 -0.024 0.000 0.741 183 E HN 0.253 nan 8.360 nan 0.000 0.458 184 S N 0.110 115.791 115.700 -0.032 0.000 2.357 184 S HA -0.097 4.372 4.470 -0.000 0.000 0.221 184 S C 1.332 175.905 174.600 -0.045 0.000 1.031 184 S CA 1.048 59.226 58.200 -0.037 0.000 0.982 184 S CB -0.327 62.857 63.200 -0.026 0.000 0.853 184 S HN 0.354 nan 8.310 nan 0.000 0.458 185 D N 1.180 121.560 120.400 -0.033 0.000 2.104 185 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 185 D C 2.030 178.301 176.300 -0.049 0.000 0.994 185 D CA 0.825 54.808 54.000 -0.028 0.000 0.830 185 D CB -0.666 40.124 40.800 -0.017 0.000 0.959 185 D HN 0.167 nan 8.370 nan 0.000 0.452 186 V N 1.324 121.209 119.914 -0.047 0.000 2.233 186 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 186 V C 2.542 178.586 176.094 -0.083 0.000 1.050 186 V CA 2.223 64.491 62.300 -0.054 0.000 1.010 186 V CB -0.852 30.946 31.823 -0.042 0.000 0.637 186 V HN 0.276 nan 8.190 nan 0.000 0.444 187 S N 0.834 116.484 115.700 -0.084 0.000 2.442 187 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 187 S C 2.002 176.495 174.600 -0.178 0.000 1.007 187 S CA 1.271 59.408 58.200 -0.105 0.000 0.965 187 S CB -0.530 62.622 63.200 -0.080 0.000 0.773 187 S HN 0.597 nan 8.310 nan 0.000 0.504 188 A N 1.583 124.275 122.820 -0.214 0.000 1.872 188 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 188 A C 2.318 179.464 177.584 -0.731 0.000 1.187 188 A CA 1.572 53.361 52.037 -0.414 0.000 0.614 188 A CB -0.937 17.903 19.000 -0.266 0.000 0.826 188 A HN 0.472 nan 8.150 nan 0.000 0.442 189 Q N -0.389 119.180 119.800 -0.383 0.000 2.135 189 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 189 Q C 2.000 177.885 176.000 -0.192 0.000 0.981 189 Q CA 1.932 57.602 55.803 -0.221 0.000 0.856 189 Q CB -0.427 28.297 28.738 -0.023 0.000 0.902 189 Q HN 0.617 nan 8.270 nan 0.000 0.425 190 M N -0.195 119.304 119.600 -0.168 0.000 2.202 190 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 190 M C 2.045 178.271 176.300 -0.123 0.000 1.063 190 M CA 1.872 57.108 55.300 -0.108 0.000 1.097 190 M CB -0.593 31.953 32.600 -0.090 0.000 1.382 190 M HN 0.410 nan 8.290 nan 0.000 0.413 191 E N 0.046 120.105 120.200 -0.236 0.000 2.028 191 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 191 E C 1.821 178.375 176.600 -0.076 0.000 0.988 191 E CA 1.247 57.532 56.400 -0.191 0.000 0.799 191 E CB -0.035 29.497 29.700 -0.280 0.000 0.755 191 E HN 0.431 nan 8.360 nan 0.000 0.447 192 Y N 0.020 120.316 120.300 -0.007 0.000 2.315 192 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 192 Y C 2.246 178.143 175.900 -0.004 0.000 1.154 192 Y CA 0.338 58.435 58.100 -0.006 0.000 1.229 192 Y CB -0.877 37.578 38.460 -0.007 0.000 0.980 192 Y HN 0.221 nan 8.280 nan 0.000 0.540 193 C N -0.120 119.243 119.300 0.105 0.000 2.551 193 C HA 0.064 4.523 4.460 -0.000 0.000 0.284 193 C C 2.272 177.284 174.990 0.036 0.000 1.329 193 C CA -0.110 58.945 59.018 0.062 0.000 1.683 193 C CB -1.633 26.128 27.740 0.035 0.000 1.730 193 C HN 0.428 nan 8.230 nan 0.000 0.591 194 R N 0.950 121.472 120.500 0.036 0.000 2.276 194 R HA -0.006 4.334 4.340 -0.000 0.000 0.203 194 R C 0.724 177.042 176.300 0.030 0.000 1.017 194 R CA 0.871 56.984 56.100 0.023 0.000 1.010 194 R CB 0.073 30.383 30.300 0.016 0.000 0.900 194 R HN 0.656 nan 8.270 nan 0.000 0.469 195 T N -1.509 113.071 114.554 0.043 0.000 2.909 195 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 195 T C -2.734 171.989 174.700 0.039 0.000 1.073 195 T CA -1.945 60.176 62.100 0.037 0.000 0.999 195 T CB 2.760 71.650 68.868 0.037 0.000 1.098 195 T HN -0.198 nan 8.240 nan 0.000 0.477 196 P HA 0.479 nan 4.420 nan 0.000 0.280 196 P C -0.021 177.291 177.300 0.020 0.000 1.272 196 P CA -0.595 62.520 63.100 0.025 0.000 0.819 196 P CB 0.691 32.403 31.700 0.020 0.000 1.122 197 C N -0.865 118.446 119.300 0.019 0.000 2.500 197 C HA 0.878 5.338 4.460 -0.000 0.000 0.367 197 C C 0.690 175.685 174.990 0.010 0.000 1.283 197 C CA -0.098 58.927 59.018 0.012 0.000 2.456 197 C CB 0.113 27.861 27.740 0.014 0.000 2.457 197 C HN 0.804 nan 8.230 nan 0.000 0.632 198 T N -1.340 113.217 114.554 0.005 0.000 2.841 198 T HA 0.815 5.165 4.350 -0.000 0.000 0.296 198 T C -0.660 174.041 174.700 0.002 0.000 1.166 198 T CA -0.033 62.069 62.100 0.004 0.000 1.007 198 T CB 1.095 69.964 68.868 0.002 0.000 1.253 198 T HN 2.304 nan 8.240 nan 0.000 0.511 199 V N -2.391 117.524 119.914 0.001 0.000 3.216 199 V HA 0.906 5.026 4.120 -0.000 0.000 0.302 199 V C -0.956 175.137 176.094 -0.001 0.000 1.286 199 V CA -0.954 61.346 62.300 -0.000 0.000 1.048 199 V CB 1.748 33.574 31.823 0.006 0.000 1.081 199 V HN 1.065 nan 8.190 nan 0.000 0.442 200 S N 0.760 116.458 115.700 -0.004 0.000 2.524 200 S HA 0.435 4.905 4.470 -0.000 0.000 0.227 200 S C -0.611 173.991 174.600 0.003 0.000 1.304 200 S CA -0.354 57.845 58.200 -0.002 0.000 1.185 200 S CB 0.723 63.918 63.200 -0.008 0.000 1.104 200 S HN 0.934 nan 8.310 nan 0.000 0.475 201 c N 3.917 122.523 118.600 0.010 0.000 2.176 201 c HA 0.399 4.969 4.570 -0.000 0.000 0.329 201 c C 0.658 174.759 174.090 0.019 0.000 1.113 201 c CA -1.482 54.860 56.329 0.022 0.000 1.562 201 c CB -1.484 41.038 42.510 0.020 0.000 2.040 201 c HN 0.669 nan 8.230 nan 0.000 0.460 202 N N 2.167 120.888 118.700 0.035 0.000 2.492 202 N HA 0.268 5.008 4.740 -0.000 0.000 0.260 202 N C -0.194 175.312 175.510 -0.008 0.000 1.215 202 N CA 0.144 53.207 53.050 0.022 0.000 0.923 202 N CB 0.634 39.147 38.487 0.044 0.000 1.092 202 N HN 0.559 nan 8.380 nan 0.000 0.448 203 I N 3.182 123.736 120.570 -0.026 0.000 2.325 203 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 203 I C -1.737 174.334 176.117 -0.078 0.000 1.019 203 I CA -1.742 59.525 61.300 -0.055 0.000 1.302 203 I CB 0.682 38.663 38.000 -0.030 0.000 1.401 203 I HN 0.227 nan 8.210 nan 0.000 0.485 204 P HA 0.036 nan 4.420 nan 0.000 0.268 204 P C 0.921 178.194 177.300 -0.045 0.000 1.204 204 P CA -0.267 62.746 63.100 -0.144 0.000 0.768 204 P CB 0.854 32.378 31.700 -0.294 0.000 0.842 205 V N 3.091 122.987 119.914 -0.030 0.000 2.261 205 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 205 V C 1.455 177.556 176.094 0.013 0.000 1.047 205 V CA 1.218 63.513 62.300 -0.009 0.000 1.015 205 V CB -0.415 31.400 31.823 -0.012 0.000 0.642 205 V HN 0.439 nan 8.190 nan 0.000 0.446 206 V N 0.881 120.815 119.914 0.033 0.000 2.720 206 V HA 0.274 4.394 4.120 -0.000 0.000 0.307 206 V C 0.178 176.314 176.094 0.070 0.000 1.071 206 V CA 1.289 63.616 62.300 0.046 0.000 1.199 206 V CB 0.990 32.850 31.823 0.061 0.000 0.900 206 V HN 0.574 nan 8.190 nan 0.000 0.494 207 S N 3.666 119.374 115.700 0.013 0.000 2.625 207 S HA 0.947 5.417 4.470 -0.000 0.000 0.271 207 S C -0.491 174.079 174.600 -0.050 0.000 1.161 207 S CA 0.115 58.310 58.200 -0.009 0.000 0.820 207 S CB 1.757 64.954 63.200 -0.005 0.000 1.137 207 S HN 1.663 nan 8.310 nan 0.000 0.470 208 G N 0.988 109.743 108.800 -0.074 0.000 2.488 208 G HA2 0.344 4.304 3.960 -0.000 0.000 0.301 208 G HA3 0.344 4.304 3.960 -0.000 0.000 0.301 208 G C -0.549 174.296 174.900 -0.091 0.000 1.339 208 G CA -0.600 44.453 45.100 -0.078 0.000 0.803 208 G HN 0.635 nan 8.290 nan 0.000 0.482 209 K N -0.179 120.176 120.400 -0.074 0.000 2.280 209 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 209 K C 0.285 176.828 176.600 -0.095 0.000 1.047 209 K CA 1.924 58.167 56.287 -0.072 0.000 0.942 209 K CB -0.056 32.419 32.500 -0.042 0.000 0.739 209 K HN 0.602 nan 8.250 nan 0.000 0.457 210 E N -3.137 117.001 120.200 -0.104 0.000 2.411 210 E HA 0.092 4.442 4.350 -0.000 0.000 0.279 210 E C 0.201 176.721 176.600 -0.134 0.000 1.132 210 E CA -0.667 55.666 56.400 -0.112 0.000 0.876 210 E CB -0.346 29.310 29.700 -0.074 0.000 1.335 210 E HN -0.141 nan 8.360 nan 0.000 0.436 211 c N 0.013 118.530 118.600 -0.138 0.000 2.391 211 c HA -0.182 4.388 4.570 -0.000 0.000 0.276 211 c C 2.307 176.286 174.090 -0.185 0.000 1.217 211 c CA 1.730 57.942 56.329 -0.194 0.000 1.766 211 c CB -0.933 41.503 42.510 -0.123 0.000 2.046 211 c HN 0.942 nan 8.230 nan 0.000 0.475 212 E N 1.533 121.653 120.200 -0.134 0.000 2.058 212 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 212 E C 1.998 178.551 176.600 -0.079 0.000 0.997 212 E CA 2.015 58.357 56.400 -0.096 0.000 0.801 212 E CB -0.568 29.111 29.700 -0.034 0.000 0.746 212 E HN 0.686 nan 8.360 nan 0.000 0.450 213 E N -0.309 119.847 120.200 -0.074 0.000 2.110 213 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 213 E C 2.160 178.693 176.600 -0.111 0.000 0.988 213 E CA 1.359 57.716 56.400 -0.072 0.000 0.804 213 E CB -0.169 29.494 29.700 -0.061 0.000 0.745 213 E HN 0.435 nan 8.360 nan 0.000 0.458 214 I N 0.753 121.223 120.570 -0.166 0.000 2.202 214 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 214 I C 2.602 178.594 176.117 -0.208 0.000 1.091 214 I CA 0.763 61.931 61.300 -0.221 0.000 1.368 214 I CB -0.199 37.562 38.000 -0.399 0.000 1.058 214 I HN 0.225 nan 8.210 nan 0.000 0.410 215 I N 0.761 121.205 120.570 -0.209 0.000 2.361 215 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 215 I C 2.552 178.603 176.117 -0.110 0.000 1.133 215 I CA 1.445 62.653 61.300 -0.154 0.000 1.413 215 I CB -0.104 37.818 38.000 -0.130 0.000 1.073 215 I HN 0.122 nan 8.210 nan 0.000 0.424 216 R N 0.255 120.691 120.500 -0.107 0.000 2.236 216 R HA -0.023 4.317 4.340 -0.000 0.000 0.208 216 R C 1.558 177.811 176.300 -0.080 0.000 1.036 216 R CA 0.647 56.691 56.100 -0.093 0.000 1.001 216 R CB 0.097 30.339 30.300 -0.095 0.000 0.896 216 R HN 0.288 nan 8.270 nan 0.000 0.464 217 K N -0.995 119.356 120.400 -0.081 0.000 2.374 217 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 217 K C 0.569 177.138 176.600 -0.052 0.000 1.023 217 K CA 0.548 56.797 56.287 -0.064 0.000 1.103 217 K CB 1.269 33.731 32.500 -0.062 0.000 0.848 217 K HN 0.312 nan 8.250 nan 0.000 0.528 218 G N 0.875 109.641 108.800 -0.057 0.000 2.184 218 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.206 218 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.206 218 G C 0.369 175.251 174.900 -0.030 0.000 0.995 218 G CA -0.394 44.682 45.100 -0.039 0.000 0.651 218 G HN 0.375 nan 8.290 nan 0.000 0.511 219 G N 1.080 109.846 108.800 -0.056 0.000 2.494 219 G HA2 0.484 4.443 3.960 -0.000 0.000 0.297 219 G HA3 0.484 4.443 3.960 -0.000 0.000 0.297 219 G C 0.774 175.646 174.900 -0.046 0.000 0.971 219 G CA 0.625 45.702 45.100 -0.038 0.000 1.378 219 G HN 0.716 nan 8.290 nan 0.000 0.456 220 E N 1.146 121.353 120.200 0.012 0.000 2.460 220 E HA 0.006 4.356 4.350 -0.000 0.000 0.200 220 E C 0.749 177.372 176.600 0.038 0.000 1.011 220 E CA 0.029 56.433 56.400 0.008 0.000 0.912 220 E CB 0.168 29.867 29.700 0.000 0.000 0.953 220 E HN 0.455 nan 8.360 nan 0.000 0.494 221 T N -0.704 113.895 114.554 0.076 0.000 2.902 221 T HA 0.406 4.756 4.350 -0.000 0.000 0.283 221 T C 0.073 174.842 174.700 0.115 0.000 1.009 221 T CA -0.824 61.316 62.100 0.066 0.000 1.051 221 T CB 1.876 70.736 68.868 -0.013 0.000 0.999 221 T HN -0.165 nan 8.240 nan 0.000 0.474 222 S N 2.738 118.490 115.700 0.086 0.000 2.422 222 S HA 0.417 4.886 4.470 -0.000 0.000 0.283 222 S C 0.145 174.688 174.600 -0.095 0.000 1.163 222 S CA -0.625 57.603 58.200 0.046 0.000 1.054 222 S CB -0.371 62.936 63.200 0.179 0.000 0.967 222 S HN 0.894 nan 8.310 nan 0.000 0.499 223 E N 2.446 122.405 120.200 -0.402 0.000 2.238 223 E HA 0.278 4.628 4.350 -0.000 0.000 0.252 223 E C -1.112 175.147 176.600 -0.568 0.000 1.317 223 E CA -1.022 55.087 56.400 -0.485 0.000 0.921 223 E CB 0.600 30.136 29.700 -0.274 0.000 1.626 223 E HN 0.417 nan 8.360 nan 0.000 0.488 224 M N 1.545 120.972 119.600 -0.288 0.000 2.180 224 M HA 0.365 4.845 4.480 -0.000 0.000 0.358 224 M C -1.837 174.298 176.300 -0.274 0.000 1.233 224 M CA -0.137 55.084 55.300 -0.132 0.000 1.114 224 M CB 0.079 32.677 32.600 -0.003 0.000 1.594 224 M HN 0.590 nan 8.290 nan 0.000 0.467 225 Y N 3.322 123.560 120.300 -0.103 0.000 2.605 225 Y HA 0.541 5.091 4.550 -0.000 0.000 0.343 225 Y C -0.932 174.911 175.900 -0.096 0.000 1.036 225 Y CA -0.968 57.071 58.100 -0.101 0.000 1.065 225 Y CB 1.509 39.898 38.460 -0.118 0.000 1.288 225 Y HN 0.579 nan 8.280 nan 0.000 0.481 226 L N 3.976 125.246 121.223 0.078 0.000 2.272 226 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 226 L C -0.641 176.177 176.870 -0.085 0.000 1.032 226 L CA -0.667 54.159 54.840 -0.022 0.000 0.810 226 L CB 0.471 42.522 42.059 -0.013 0.000 1.205 226 L HN 0.519 nan 8.230 nan 0.000 0.422 227 I N 1.129 121.555 120.570 -0.240 0.000 2.569 227 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 227 I C -0.734 175.169 176.117 -0.356 0.000 1.028 227 I CA -0.722 60.407 61.300 -0.285 0.000 1.082 227 I CB 1.912 39.716 38.000 -0.327 0.000 1.264 227 I HN 0.628 nan 8.210 nan 0.000 0.429 228 Q N 6.971 126.658 119.800 -0.188 0.000 2.560 228 Q HA 0.384 4.724 4.340 -0.000 0.000 0.238 228 Q C -1.943 174.015 176.000 -0.070 0.000 1.079 228 Q CA -2.080 53.660 55.803 -0.105 0.000 0.866 228 Q CB 1.518 30.232 28.738 -0.040 0.000 1.153 228 Q HN 0.570 nan 8.270 nan 0.000 0.530 229 P HA -0.155 nan 4.420 nan 0.000 0.214 229 P C -0.011 177.299 177.300 0.016 0.000 1.163 229 P CA 1.226 64.320 63.100 -0.009 0.000 0.889 229 P CB 0.440 32.178 31.700 0.063 0.000 0.790 230 D N -1.541 118.886 120.400 0.046 0.000 2.575 230 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 230 D C 0.999 177.321 176.300 0.037 0.000 1.075 230 D CA -0.371 53.651 54.000 0.037 0.000 0.860 230 D CB 1.988 42.814 40.800 0.043 0.000 1.475 230 D HN -0.093 nan 8.370 nan 0.000 0.474 231 S N 0.522 116.237 115.700 0.024 0.000 2.515 231 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 231 S C 1.688 176.304 174.600 0.027 0.000 0.987 231 S CA 1.072 59.285 58.200 0.022 0.000 0.936 231 S CB -0.232 62.976 63.200 0.013 0.000 0.766 231 S HN 0.402 nan 8.310 nan 0.000 0.528 232 S N 0.210 115.928 115.700 0.030 0.000 2.447 232 S HA 0.137 4.607 4.470 -0.000 0.000 0.233 232 S C 0.644 175.265 174.600 0.035 0.000 1.006 232 S CA 0.329 58.547 58.200 0.029 0.000 0.957 232 S CB -0.450 62.767 63.200 0.028 0.000 0.773 232 S HN 0.457 nan 8.310 nan 0.000 0.507 233 V N 1.466 121.409 119.914 0.049 0.000 3.158 233 V HA 0.545 4.665 4.120 -0.000 0.000 0.315 233 V C -1.100 175.038 176.094 0.074 0.000 1.148 233 V CA -1.576 60.760 62.300 0.061 0.000 1.042 233 V CB 2.142 34.010 31.823 0.076 0.000 1.101 233 V HN 0.587 nan 8.190 nan 0.000 0.448 234 K N 3.087 123.537 120.400 0.083 0.000 2.144 234 K HA 0.586 4.906 4.320 -0.000 0.000 0.270 234 K C -2.740 173.945 176.600 0.143 0.000 1.005 234 K CA -1.523 54.815 56.287 0.085 0.000 0.932 234 K CB 0.616 33.155 32.500 0.065 0.000 1.021 234 K HN 0.346 nan 8.250 nan 0.000 0.462 235 P HA -0.074 nan 4.420 nan 0.000 0.265 235 P C -1.395 175.989 177.300 0.140 0.000 1.187 235 P CA 0.292 63.424 63.100 0.053 0.000 0.766 235 P CB 0.032 31.733 31.700 0.001 0.000 0.820 236 Y N -0.710 119.589 120.300 -0.002 0.000 2.638 236 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 236 Y C -0.090 175.806 175.900 -0.007 0.000 1.084 236 Y CA -1.707 56.387 58.100 -0.010 0.000 1.068 236 Y CB 1.217 39.666 38.460 -0.018 0.000 1.294 236 Y HN 0.093 nan 8.280 nan 0.000 0.480 237 R N 1.227 121.829 120.500 0.170 0.000 2.441 237 R HA 0.700 5.040 4.340 -0.000 0.000 0.284 237 R C -1.319 175.032 176.300 0.085 0.000 1.070 237 R CA -0.866 55.272 56.100 0.063 0.000 1.047 237 R CB 1.736 32.048 30.300 0.021 0.000 1.016 237 R HN 0.645 nan 8.270 nan 0.000 0.477 238 V N 2.847 122.797 119.914 0.060 0.000 3.147 238 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 238 V C -1.888 174.334 176.094 0.214 0.000 1.302 238 V CA -0.842 61.541 62.300 0.139 0.000 1.015 238 V CB 2.187 34.090 31.823 0.133 0.000 1.086 238 V HN 0.728 nan 8.190 nan 0.000 0.437 239 Y N 4.152 124.600 120.300 0.246 0.000 2.320 239 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 239 Y C 0.012 176.061 175.900 0.249 0.000 1.055 239 Y CA -0.109 58.145 58.100 0.257 0.000 1.143 239 Y CB 1.184 39.830 38.460 0.311 0.000 1.193 239 Y HN 0.753 nan 8.280 nan 0.000 0.477 240 c N 5.619 124.142 118.600 -0.129 0.000 2.329 240 c HA 0.250 4.820 4.570 -0.000 0.000 0.329 240 c C -0.479 173.611 174.090 -0.001 0.000 1.275 240 c CA -0.859 55.469 56.329 -0.002 0.000 1.726 240 c CB 0.459 42.891 42.510 -0.129 0.000 2.291 240 c HN 0.752 nan 8.230 nan 0.000 0.514 241 D N 3.621 124.163 120.400 0.237 0.000 2.443 241 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 241 D C 0.623 177.068 176.300 0.241 0.000 1.097 241 D CA -0.320 53.859 54.000 0.298 0.000 0.865 241 D CB 0.688 41.691 40.800 0.338 0.000 1.034 241 D HN 0.344 nan 8.370 nan 0.000 0.511 242 M N 2.406 122.094 119.600 0.146 0.000 2.495 242 M HA 0.125 4.605 4.480 -0.000 0.000 0.237 242 M C 0.802 177.176 176.300 0.123 0.000 1.131 242 M CA 0.308 55.667 55.300 0.099 0.000 1.032 242 M CB -0.668 31.953 32.600 0.034 0.000 1.513 242 M HN 0.377 nan 8.290 nan 0.000 0.488 243 N N -0.194 118.596 118.700 0.151 0.000 2.428 243 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 243 N C 0.157 175.751 175.510 0.140 0.000 1.028 243 N CA 0.236 53.360 53.050 0.123 0.000 0.877 243 N CB 0.146 38.695 38.487 0.103 0.000 1.064 243 N HN 0.127 nan 8.380 nan 0.000 0.434 244 T N 2.190 116.836 114.554 0.154 0.000 2.934 244 T HA -0.048 4.302 4.350 -0.000 0.000 0.306 244 T C -0.112 174.742 174.700 0.257 0.000 1.042 244 T CA 0.332 62.499 62.100 0.112 0.000 1.145 244 T CB 0.237 69.079 68.868 -0.045 0.000 0.982 244 T HN 0.199 nan 8.240 nan 0.000 0.544 245 E N 3.418 123.730 120.200 0.187 0.000 1.666 245 E HA -0.331 4.019 4.350 -0.000 0.000 0.166 245 E C 0.343 177.138 176.600 0.325 0.000 1.213 245 E CA 0.062 56.612 56.400 0.250 0.000 0.524 245 E CB -1.075 28.790 29.700 0.275 0.000 1.037 245 E HN 0.660 nan 8.360 nan 0.000 0.270 246 N N -1.733 117.082 118.700 0.192 0.000 2.850 246 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 246 N C 0.656 176.223 175.510 0.096 0.000 1.060 246 N CA 1.143 54.262 53.050 0.116 0.000 0.825 246 N CB -1.744 36.787 38.487 0.073 0.000 1.132 246 N HN 0.780 nan 8.380 nan 0.000 0.564 247 G N -0.528 108.395 108.800 0.206 0.000 2.668 247 G HA2 0.146 4.106 3.960 -0.000 0.000 0.266 247 G HA3 0.146 4.106 3.960 -0.000 0.000 0.266 247 G C 0.936 175.782 174.900 -0.090 0.000 1.328 247 G CA 1.500 46.700 45.100 0.166 0.000 0.911 247 G HN 1.492 nan 8.290 nan 0.000 0.567 248 G N -2.949 105.797 108.800 -0.090 0.000 2.157 248 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.248 248 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.248 248 G C 0.360 175.112 174.900 -0.246 0.000 0.979 248 G CA 0.923 45.904 45.100 -0.199 0.000 0.650 248 G HN 1.398 nan 8.290 nan 0.000 0.529 249 W N 1.009 122.322 121.300 0.021 0.000 2.287 249 W HA 0.575 5.235 4.660 -0.000 0.000 0.313 249 W C 0.566 177.111 176.519 0.043 0.000 1.267 249 W CA -0.184 57.184 57.345 0.039 0.000 1.201 249 W CB 1.039 30.531 29.460 0.054 0.000 1.196 249 W HN 0.014 nan 8.180 nan 0.000 0.536 250 T N 3.450 118.165 114.554 0.268 0.000 2.743 250 T HA 0.282 4.632 4.350 -0.000 0.000 0.292 250 T C -0.148 174.694 174.700 0.237 0.000 0.972 250 T CA -0.629 61.591 62.100 0.200 0.000 0.967 250 T CB 0.563 69.503 68.868 0.120 0.000 0.926 250 T HN 0.057 nan 8.240 nan 0.000 0.459 251 V N 5.989 126.062 119.914 0.265 0.000 2.508 251 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 251 V C 1.394 177.536 176.094 0.080 0.000 1.041 251 V CA 0.053 62.455 62.300 0.170 0.000 1.016 251 V CB 0.353 32.305 31.823 0.215 0.000 0.984 251 V HN 0.902 nan 8.190 nan 0.000 0.478 252 I N 0.808 121.337 120.570 -0.068 0.000 4.187 252 I HA 0.406 4.576 4.170 -0.000 0.000 0.326 252 I C 0.550 176.424 176.117 -0.405 0.000 1.302 252 I CA 0.442 61.629 61.300 -0.188 0.000 1.196 252 I CB 0.593 38.502 38.000 -0.153 0.000 1.095 252 I HN 0.553 nan 8.210 nan 0.000 0.411 253 Q N 2.109 121.729 119.800 -0.300 0.000 2.309 253 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 253 Q C -2.065 173.823 176.000 -0.186 0.000 1.040 253 Q CA -0.385 55.344 55.803 -0.123 0.000 0.834 253 Q CB 2.822 31.730 28.738 0.283 0.000 1.345 253 Q HN 0.414 nan 8.270 nan 0.000 0.414 254 N N 1.802 120.407 118.700 -0.158 0.000 2.455 254 N HA 0.417 5.156 4.740 -0.000 0.000 0.285 254 N C -1.855 173.614 175.510 -0.068 0.000 1.080 254 N CA -0.361 52.604 53.050 -0.141 0.000 0.932 254 N CB 1.126 39.482 38.487 -0.218 0.000 1.610 254 N HN 0.393 nan 8.380 nan 0.000 0.493 255 R N 2.234 122.669 120.500 -0.108 0.000 2.561 255 R HA 0.410 4.750 4.340 -0.000 0.000 0.297 255 R C -0.028 176.217 176.300 -0.092 0.000 0.969 255 R CA -0.424 55.597 56.100 -0.132 0.000 0.879 255 R CB 1.505 31.716 30.300 -0.148 0.000 1.178 255 R HN 0.904 nan 8.270 nan 0.000 0.445 256 Q N -0.266 119.446 119.800 -0.148 0.000 2.010 256 Q HA 0.061 4.401 4.340 -0.000 0.000 0.215 256 Q C -0.466 175.399 176.000 -0.226 0.000 0.697 256 Q CA 0.186 55.906 55.803 -0.138 0.000 0.855 256 Q CB 0.590 29.258 28.738 -0.116 0.000 1.235 256 Q HN 0.497 nan 8.270 nan 0.000 0.442 257 D N -0.623 119.521 120.400 -0.427 0.000 2.497 257 D HA 0.213 4.853 4.640 -0.000 0.000 0.256 257 D C 1.055 176.982 176.300 -0.621 0.000 1.273 257 D CA 0.514 54.285 54.000 -0.383 0.000 0.812 257 D CB 0.531 41.293 40.800 -0.065 0.000 1.190 257 D HN 0.378 nan 8.370 nan 0.000 0.524 258 G N 0.796 108.987 108.800 -1.015 0.000 2.143 258 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.248 258 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.248 258 G C 1.187 176.031 174.900 -0.093 0.000 0.991 258 G CA 0.900 45.678 45.100 -0.536 0.000 0.689 258 G HN 0.762 nan 8.290 nan 0.000 0.522 259 S N -1.937 113.727 115.700 -0.060 0.000 2.428 259 S HA 0.351 4.821 4.470 -0.000 0.000 0.230 259 S C 0.982 175.638 174.600 0.093 0.000 1.014 259 S CA 1.092 59.312 58.200 0.032 0.000 0.957 259 S CB 0.484 63.703 63.200 0.033 0.000 0.784 259 S HN 0.925 nan 8.310 nan 0.000 0.499 260 V N 2.158 122.175 119.914 0.173 0.000 2.667 260 V HA 0.442 4.561 4.120 -0.000 0.000 0.308 260 V C -0.667 175.615 176.094 0.314 0.000 1.048 260 V CA -1.034 61.410 62.300 0.241 0.000 0.928 260 V CB 1.776 33.798 31.823 0.332 0.000 1.004 260 V HN 0.231 nan 8.190 nan 0.000 0.444 261 D N 1.642 122.136 120.400 0.156 0.000 2.316 261 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 261 D C 0.041 176.351 176.300 0.018 0.000 1.171 261 D CA -0.002 54.066 54.000 0.113 0.000 0.856 261 D CB 0.938 41.731 40.800 -0.011 0.000 1.090 261 D HN 0.343 nan 8.370 nan 0.000 0.476 262 F N 1.405 121.400 119.950 0.074 0.000 2.749 262 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 262 F C 1.988 177.875 175.800 0.145 0.000 1.103 262 F CA -0.195 57.899 58.000 0.156 0.000 1.342 262 F CB 0.550 39.729 39.000 0.298 0.000 1.098 262 F HN 0.460 nan 8.300 nan 0.000 0.586 263 G N 2.261 111.191 108.800 0.216 0.000 2.865 263 G HA2 0.331 4.291 3.960 -0.000 0.000 0.292 263 G HA3 0.331 4.291 3.960 -0.000 0.000 0.292 263 G C 0.253 175.307 174.900 0.256 0.000 0.800 263 G CA -0.350 44.897 45.100 0.245 0.000 1.838 263 G HN 0.071 nan 8.290 nan 0.000 0.535 264 R N 0.921 121.588 120.500 0.279 0.000 2.919 264 R HA 0.462 4.801 4.340 -0.000 0.000 0.260 264 R C -0.110 176.328 176.300 0.230 0.000 1.067 264 R CA -0.942 55.226 56.100 0.114 0.000 1.003 264 R CB 2.089 32.077 30.300 -0.520 0.000 1.192 264 R HN 0.259 nan 8.270 nan 0.000 0.488 265 K N 0.248 120.657 120.400 0.015 0.000 2.155 265 K HA 0.062 4.381 4.320 -0.000 0.000 0.237 265 K C 1.002 177.745 176.600 0.239 0.000 1.040 265 K CA -0.532 55.715 56.287 -0.067 0.000 0.912 265 K CB 0.633 33.048 32.500 -0.142 0.000 1.137 265 K HN 0.513 nan 8.250 nan 0.000 0.498 266 W N 1.529 122.860 121.300 0.051 0.000 2.315 266 W HA -0.315 4.344 4.660 -0.000 0.000 0.323 266 W C 1.454 178.093 176.519 0.200 0.000 1.233 266 W CA 2.433 59.880 57.345 0.170 0.000 1.267 266 W CB -0.221 29.303 29.460 0.108 0.000 1.160 266 W HN 0.738 nan 8.180 nan 0.000 0.474 267 D N -0.797 119.773 120.400 0.283 0.000 2.144 267 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 267 D C -0.830 175.521 176.300 0.085 0.000 0.984 267 D CA 1.576 55.670 54.000 0.157 0.000 0.834 267 D CB -1.180 39.715 40.800 0.159 0.000 0.955 267 D HN 0.030 nan 8.370 nan 0.000 0.465 268 P HA -0.091 nan 4.420 nan 0.000 0.219 268 P C 0.716 178.121 177.300 0.176 0.000 1.150 268 P CA 0.983 64.116 63.100 0.056 0.000 0.814 268 P CB -0.082 31.541 31.700 -0.129 0.000 0.787 269 Y N -0.214 120.157 120.300 0.119 0.000 2.457 269 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 269 Y C 2.367 178.175 175.900 -0.153 0.000 1.125 269 Y CA 1.122 59.260 58.100 0.064 0.000 1.254 269 Y CB -0.281 38.108 38.460 -0.120 0.000 1.012 269 Y HN -0.112 nan 8.280 nan 0.000 0.555 270 K N -0.241 120.094 120.400 -0.109 0.000 2.116 270 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 270 K C 1.561 178.113 176.600 -0.081 0.000 1.052 270 K CA 1.115 57.284 56.287 -0.196 0.000 0.952 270 K CB 0.180 32.617 32.500 -0.104 0.000 0.729 270 K HN 0.195 nan 8.250 nan 0.000 0.446 271 Q N -0.079 119.716 119.800 -0.009 0.000 2.302 271 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 271 Q C 0.534 176.513 176.000 -0.035 0.000 0.936 271 Q CA 0.895 56.687 55.803 -0.020 0.000 0.886 271 Q CB 0.865 29.610 28.738 0.012 0.000 0.986 271 Q HN 0.473 nan 8.270 nan 0.000 0.487 272 G N 1.536 110.361 108.800 0.042 0.000 2.697 272 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.686 272 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.686 272 G C -0.768 174.163 174.900 0.052 0.000 1.179 272 G CA -0.416 44.672 45.100 -0.020 0.000 0.765 272 G HN 0.221 nan 8.290 nan 0.000 0.649 273 F N -0.492 119.448 119.950 -0.018 0.000 2.711 273 F HA 0.959 5.486 4.527 -0.000 0.000 0.313 273 F C 0.700 176.477 175.800 -0.040 0.000 1.141 273 F CA -0.279 57.669 58.000 -0.088 0.000 0.941 273 F CB 1.191 40.065 39.000 -0.210 0.000 1.349 273 F HN 2.490 nan 8.300 nan 0.000 0.464 274 G N 1.200 110.134 108.800 0.223 0.000 2.549 274 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.404 274 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.404 274 G C -2.062 172.891 174.900 0.087 0.000 1.292 274 G CA -0.911 44.297 45.100 0.180 0.000 0.935 274 G HN 0.951 nan 8.290 nan 0.000 0.512 275 N N 0.396 119.162 118.700 0.110 0.000 2.444 275 N HA 0.392 5.131 4.740 -0.000 0.000 0.262 275 N C 1.499 176.982 175.510 -0.044 0.000 0.974 275 N CA -0.110 52.957 53.050 0.028 0.000 0.933 275 N CB 1.923 40.447 38.487 0.062 0.000 1.137 275 N HN 0.391 nan 8.380 nan 0.000 0.498 276 V N 1.240 120.988 119.914 -0.276 0.000 2.295 276 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 276 V C 1.041 177.116 176.094 -0.031 0.000 1.049 276 V CA 1.735 63.720 62.300 -0.524 0.000 1.024 276 V CB -0.355 31.208 31.823 -0.432 0.000 0.648 276 V HN 0.805 nan 8.190 nan 0.000 0.447 277 A N -1.002 121.840 122.820 0.036 0.000 2.609 277 A HA 0.728 5.048 4.320 -0.000 0.000 0.291 277 A C -0.366 177.267 177.584 0.082 0.000 1.096 277 A CA 0.197 52.314 52.037 0.134 0.000 0.684 277 A CB 1.732 20.874 19.000 0.236 0.000 1.282 277 A HN 0.314 nan 8.150 nan 0.000 0.412 278 T N -1.175 113.431 114.554 0.087 0.000 2.901 278 T HA 0.645 4.995 4.350 -0.000 0.000 0.293 278 T C -0.437 174.284 174.700 0.036 0.000 1.084 278 T CA -0.841 61.286 62.100 0.047 0.000 1.008 278 T CB 1.034 69.921 68.868 0.030 0.000 1.170 278 T HN 0.591 nan 8.240 nan 0.000 0.509 279 N N 0.471 119.168 118.700 -0.004 0.000 2.503 279 N HA 0.541 5.281 4.740 -0.000 0.000 0.267 279 N C -0.295 175.178 175.510 -0.063 0.000 1.214 279 N CA -0.287 52.730 53.050 -0.055 0.000 0.959 279 N CB 1.164 39.609 38.487 -0.070 0.000 1.142 279 N HN 0.808 nan 8.380 nan 0.000 0.455 280 T N -0.552 113.928 114.554 -0.122 0.000 2.906 280 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 280 T C -1.240 173.386 174.700 -0.123 0.000 1.075 280 T CA -0.653 61.393 62.100 -0.091 0.000 1.005 280 T CB 0.501 69.336 68.868 -0.055 0.000 1.136 280 T HN 0.565 nan 8.240 nan 0.000 0.498 281 D N 1.813 122.169 120.400 -0.074 0.000 2.706 281 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 281 D C 1.126 177.375 176.300 -0.085 0.000 1.184 281 D CA 2.028 55.988 54.000 -0.066 0.000 0.628 281 D CB -1.407 39.359 40.800 -0.058 0.000 1.019 281 D HN 1.279 nan 8.370 nan 0.000 0.415 282 G N -0.933 107.818 108.800 -0.082 0.000 2.309 282 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.286 282 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.286 282 G C 0.569 175.403 174.900 -0.111 0.000 1.002 282 G CA 0.828 45.880 45.100 -0.079 0.000 0.786 282 G HN 0.374 nan 8.290 nan 0.000 0.511 283 K N 0.391 120.678 120.400 -0.189 0.000 2.138 283 K HA 0.172 4.492 4.320 -0.000 0.000 0.251 283 K C 1.605 178.057 176.600 -0.246 0.000 1.015 283 K CA -0.159 55.963 56.287 -0.274 0.000 0.917 283 K CB 0.268 32.421 32.500 -0.578 0.000 1.021 283 K HN 0.400 nan 8.250 nan 0.000 0.485 284 N N 0.594 119.192 118.700 -0.170 0.000 2.515 284 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 284 N C 0.184 175.686 175.510 -0.013 0.000 1.109 284 N CA 0.517 53.532 53.050 -0.059 0.000 0.903 284 N CB -0.221 38.276 38.487 0.017 0.000 0.969 284 N HN 0.535 nan 8.380 nan 0.000 0.450 285 Y N -1.120 119.163 120.300 -0.028 0.000 2.524 285 Y HA 0.618 5.168 4.550 -0.000 0.000 0.344 285 Y C -0.592 175.293 175.900 -0.025 0.000 1.012 285 Y CA -2.074 56.000 58.100 -0.044 0.000 1.068 285 Y CB 0.623 39.039 38.460 -0.074 0.000 1.249 285 Y HN -0.171 nan 8.280 nan 0.000 0.468 286 c N 3.097 121.801 118.600 0.174 0.000 2.192 286 c HA 0.458 5.028 4.570 -0.000 0.000 0.337 286 c C 1.495 175.748 174.090 0.272 0.000 1.103 286 c CA 0.177 56.588 56.329 0.136 0.000 1.581 286 c CB -0.706 41.866 42.510 0.104 0.000 2.070 286 c HN 1.136 nan 8.230 nan 0.000 0.485 287 G N 2.641 111.614 108.800 0.288 0.000 3.088 287 G HA2 0.254 4.214 3.960 -0.000 0.000 0.217 287 G HA3 0.254 4.214 3.960 -0.000 0.000 0.217 287 G C 0.300 175.459 174.900 0.431 0.000 1.159 287 G CA 0.113 45.444 45.100 0.385 0.000 0.760 287 G HN 0.641 nan 8.290 nan 0.000 0.550 288 L N 1.888 123.300 121.223 0.314 0.000 2.329 288 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 288 L C -2.195 174.708 176.870 0.055 0.000 1.014 288 L CA -2.324 52.621 54.840 0.175 0.000 0.814 288 L CB 2.638 44.736 42.059 0.066 0.000 1.257 288 L HN -0.108 nan 8.230 nan 0.000 0.424 289 P HA 0.170 nan 4.420 nan 0.000 0.278 289 P C -0.397 176.844 177.300 -0.098 0.000 1.238 289 P CA -0.116 62.696 63.100 -0.481 0.000 0.794 289 P CB 1.649 32.754 31.700 -0.992 0.000 0.955 290 G N 1.591 110.436 108.800 0.076 0.000 2.642 290 G HA2 0.306 4.266 3.960 -0.000 0.000 0.291 290 G HA3 0.306 4.266 3.960 -0.000 0.000 0.291 290 G C -0.755 174.269 174.900 0.207 0.000 1.345 290 G CA -0.631 44.538 45.100 0.115 0.000 1.043 290 G HN 0.463 nan 8.290 nan 0.000 0.528 291 E N -0.286 120.044 120.200 0.217 0.000 2.227 291 E HA 0.474 4.824 4.350 -0.000 0.000 0.282 291 E C -1.293 175.587 176.600 0.466 0.000 1.015 291 E CA -0.081 56.489 56.400 0.284 0.000 0.823 291 E CB 1.447 31.316 29.700 0.281 0.000 1.081 291 E HN 0.516 nan 8.360 nan 0.000 0.396 292 Y N 0.179 120.652 120.300 0.289 0.000 2.732 292 Y HA 0.398 4.948 4.550 -0.000 0.000 0.342 292 Y C -2.152 173.815 175.900 0.110 0.000 1.203 292 Y CA -1.360 56.808 58.100 0.114 0.000 1.092 292 Y CB 1.023 39.485 38.460 0.003 0.000 1.345 292 Y HN 0.595 nan 8.280 nan 0.000 0.458 293 W N 5.781 126.861 121.300 -0.367 0.000 2.475 293 W HA 0.378 5.038 4.660 -0.000 0.000 0.320 293 W C -0.486 175.902 176.519 -0.218 0.000 1.022 293 W CA -1.025 56.044 57.345 -0.459 0.000 1.240 293 W CB 2.209 31.005 29.460 -1.107 0.000 1.328 293 W HN 0.901 nan 8.180 nan 0.000 0.439 294 L N 5.420 126.380 121.223 -0.439 0.000 2.191 294 L HA 0.147 4.487 4.340 -0.000 0.000 0.212 294 L C 0.871 177.516 176.870 -0.376 0.000 1.103 294 L CA 2.463 57.163 54.840 -0.233 0.000 0.769 294 L CB -0.664 41.300 42.059 -0.159 0.000 0.908 294 L HN 0.684 nan 8.230 nan 0.000 0.438 295 G N -1.255 107.155 108.800 -0.649 0.000 3.226 295 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.685 295 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.685 295 G C 0.176 174.867 174.900 -0.348 0.000 1.207 295 G CA -0.050 44.876 45.100 -0.291 0.000 0.877 295 G HN 0.321 nan 8.290 nan 0.000 0.585 296 N N 0.702 119.209 118.700 -0.322 0.000 2.091 296 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 296 N C 1.576 176.804 175.510 -0.470 0.000 1.021 296 N CA 1.654 54.288 53.050 -0.692 0.000 0.862 296 N CB -0.011 37.410 38.487 -1.777 0.000 1.018 296 N HN 0.604 nan 8.380 nan 0.000 0.429 297 D N 0.923 121.170 120.400 -0.256 0.000 2.084 297 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 297 D C 1.787 178.042 176.300 -0.075 0.000 0.990 297 D CA 1.218 55.200 54.000 -0.029 0.000 0.826 297 D CB -0.132 40.670 40.800 0.004 0.000 0.971 297 D HN 0.255 nan 8.370 nan 0.000 0.453 298 K N 0.288 120.589 120.400 -0.165 0.000 2.063 298 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 298 K C 2.328 178.884 176.600 -0.074 0.000 1.048 298 K CA 0.730 56.924 56.287 -0.154 0.000 0.928 298 K CB -0.081 32.227 32.500 -0.321 0.000 0.713 298 K HN 0.168 nan 8.250 nan 0.000 0.442 299 I N 0.343 120.829 120.570 -0.140 0.000 2.142 299 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 299 I C 2.616 178.685 176.117 -0.080 0.000 1.078 299 I CA 1.138 62.371 61.300 -0.111 0.000 1.343 299 I CB -0.459 37.439 38.000 -0.170 0.000 1.046 299 I HN 0.185 nan 8.210 nan 0.000 0.405 300 S N 0.163 115.832 115.700 -0.052 0.000 2.365 300 S HA -0.302 4.167 4.470 -0.000 0.000 0.225 300 S C 2.118 176.706 174.600 -0.021 0.000 1.039 300 S CA 1.777 59.973 58.200 -0.006 0.000 1.033 300 S CB -0.329 62.954 63.200 0.139 0.000 0.887 300 S HN 0.398 nan 8.310 nan 0.000 0.447 301 Q N 0.295 120.096 119.800 0.001 0.000 2.084 301 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 301 Q C 2.275 178.275 176.000 -0.001 0.000 0.978 301 Q CA 1.539 57.348 55.803 0.011 0.000 0.844 301 Q CB -0.388 28.369 28.738 0.032 0.000 0.898 301 Q HN 0.621 nan 8.270 nan 0.000 0.426 302 L N 0.277 121.500 121.223 -0.000 0.000 2.017 302 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 302 L C 2.717 179.559 176.870 -0.046 0.000 1.073 302 L CA 1.880 56.718 54.840 -0.003 0.000 0.745 302 L CB -0.814 41.259 42.059 0.024 0.000 0.894 302 L HN 0.336 nan 8.230 nan 0.000 0.432 303 T N -2.566 111.925 114.554 -0.106 0.000 2.929 303 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 303 T C 1.770 176.392 174.700 -0.130 0.000 1.085 303 T CA 0.914 62.907 62.100 -0.178 0.000 1.125 303 T CB -0.294 68.314 68.868 -0.434 0.000 0.874 303 T HN 0.299 nan 8.240 nan 0.000 0.494 304 R N -0.154 120.293 120.500 -0.088 0.000 2.334 304 R HA 0.404 4.744 4.340 -0.000 0.000 0.220 304 R C 1.877 178.158 176.300 -0.031 0.000 0.917 304 R CA -0.013 56.053 56.100 -0.057 0.000 1.073 304 R CB -0.117 30.160 30.300 -0.038 0.000 1.056 304 R HN 0.455 nan 8.270 nan 0.000 0.506 305 M N -0.471 119.112 119.600 -0.029 0.000 2.447 305 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 305 M C 0.824 177.114 176.300 -0.017 0.000 1.095 305 M CA 0.507 55.797 55.300 -0.016 0.000 1.125 305 M CB 0.693 33.285 32.600 -0.014 0.000 1.389 305 M HN 0.209 nan 8.290 nan 0.000 0.459 306 G N 0.166 108.951 108.800 -0.025 0.000 2.328 306 G HA2 0.259 4.218 3.960 -0.000 0.000 0.295 306 G HA3 0.259 4.218 3.960 -0.000 0.000 0.295 306 G C -3.123 171.767 174.900 -0.017 0.000 1.413 306 G CA -1.052 44.038 45.100 -0.016 0.000 0.817 306 G HN -0.166 nan 8.290 nan 0.000 0.546 307 P HA 0.219 nan 4.420 nan 0.000 0.260 307 P C -0.332 176.993 177.300 0.042 0.000 1.185 307 P CA 0.651 63.780 63.100 0.048 0.000 0.763 307 P CB 0.532 32.328 31.700 0.160 0.000 0.776 308 T N 3.068 117.635 114.554 0.022 0.000 2.824 308 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 308 T C 0.003 174.773 174.700 0.117 0.000 0.993 308 T CA -0.691 61.438 62.100 0.048 0.000 0.967 308 T CB 1.447 70.327 68.868 0.020 0.000 0.960 308 T HN 0.440 nan 8.240 nan 0.000 0.441 309 E N 2.665 122.974 120.200 0.181 0.000 2.214 309 E HA 0.659 5.009 4.350 -0.000 0.000 0.274 309 E C -1.167 175.602 176.600 0.282 0.000 0.977 309 E CA -1.054 55.492 56.400 0.245 0.000 0.827 309 E CB 1.479 31.456 29.700 0.461 0.000 1.130 309 E HN 0.344 nan 8.360 nan 0.000 0.394 310 L N 3.358 124.663 121.223 0.136 0.000 2.341 310 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 310 L C -1.784 174.902 176.870 -0.307 0.000 1.005 310 L CA -0.964 53.861 54.840 -0.025 0.000 0.818 310 L CB 1.693 43.551 42.059 -0.334 0.000 1.259 310 L HN 0.672 nan 8.230 nan 0.000 0.418 311 L N 6.462 127.479 121.223 -0.343 0.000 2.343 311 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 311 L C -1.247 175.408 176.870 -0.359 0.000 0.996 311 L CA -0.152 54.343 54.840 -0.574 0.000 0.831 311 L CB 1.255 42.696 42.059 -1.030 0.000 1.232 311 L HN 0.582 nan 8.230 nan 0.000 0.413 312 I N 4.588 124.989 120.570 -0.281 0.000 2.362 312 I HA 0.424 4.593 4.170 -0.000 0.000 0.289 312 I C -0.356 175.550 176.117 -0.353 0.000 0.994 312 I CA -0.468 60.682 61.300 -0.250 0.000 1.158 312 I CB 1.551 39.446 38.000 -0.176 0.000 1.315 312 I HN 0.602 nan 8.210 nan 0.000 0.451 313 E N 7.811 127.821 120.200 -0.318 0.000 2.238 313 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 313 E C -0.847 175.578 176.600 -0.290 0.000 0.887 313 E CA -0.846 55.359 56.400 -0.325 0.000 0.769 313 E CB 2.640 32.172 29.700 -0.279 0.000 1.187 313 E HN 0.533 nan 8.360 nan 0.000 0.416 314 M N 0.164 119.575 119.600 -0.316 0.000 2.569 314 M HA 0.606 5.086 4.480 -0.000 0.000 0.279 314 M C -1.443 174.777 176.300 -0.132 0.000 1.253 314 M CA -0.850 54.328 55.300 -0.204 0.000 0.867 314 M CB 2.763 35.250 32.600 -0.189 0.000 1.727 314 M HN 0.429 nan 8.290 nan 0.000 0.467 315 E N 1.671 121.882 120.200 0.018 0.000 2.308 315 E HA 0.348 4.697 4.350 -0.000 0.000 0.275 315 E C -1.810 174.892 176.600 0.170 0.000 0.890 315 E CA -0.567 55.895 56.400 0.103 0.000 0.754 315 E CB 2.378 32.055 29.700 -0.037 0.000 1.207 315 E HN 0.829 nan 8.360 nan 0.000 0.426 316 D N 1.706 122.288 120.400 0.303 0.000 2.440 316 D HA 0.069 4.709 4.640 -0.000 0.000 0.269 316 D C 0.365 176.710 176.300 0.075 0.000 1.249 316 D CA -0.272 53.883 54.000 0.259 0.000 1.055 316 D CB 0.198 41.066 40.800 0.113 0.000 1.104 316 D HN 0.523 nan 8.370 nan 0.000 0.561 317 W N -1.135 120.239 121.300 0.122 0.000 3.292 317 W HA 0.217 4.877 4.660 -0.000 0.000 0.263 317 W C 1.260 177.793 176.519 0.024 0.000 1.318 317 W CA -0.239 57.108 57.345 0.003 0.000 1.663 317 W CB 0.146 29.558 29.460 -0.081 0.000 1.114 317 W HN 0.149 nan 8.180 nan 0.000 0.706 318 K N -0.548 119.964 120.400 0.186 0.000 2.355 318 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 318 K C 1.539 178.184 176.600 0.075 0.000 1.039 318 K CA 0.742 57.099 56.287 0.117 0.000 1.075 318 K CB 0.740 33.290 32.500 0.083 0.000 0.870 318 K HN 0.103 nan 8.250 nan 0.000 0.540 319 G N 1.833 110.670 108.800 0.061 0.000 2.179 319 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 319 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 319 G C -0.286 174.657 174.900 0.072 0.000 0.990 319 G CA -0.133 44.991 45.100 0.040 0.000 0.646 319 G HN 0.245 nan 8.290 nan 0.000 0.517 320 D N 0.758 121.241 120.400 0.139 0.000 2.344 320 D HA 0.558 5.198 4.640 -0.000 0.000 0.244 320 D C 0.474 176.921 176.300 0.245 0.000 1.134 320 D CA 0.378 54.502 54.000 0.207 0.000 0.930 320 D CB 1.074 42.062 40.800 0.314 0.000 1.175 320 D HN 0.350 nan 8.370 nan 0.000 0.437 321 K N 0.021 120.473 120.400 0.086 0.000 2.469 321 K HA 0.616 4.936 4.320 -0.000 0.000 0.254 321 K C -0.874 175.489 176.600 -0.394 0.000 0.939 321 K CA -0.932 55.274 56.287 -0.136 0.000 0.812 321 K CB 2.646 35.072 32.500 -0.124 0.000 1.301 321 K HN 0.317 nan 8.250 nan 0.000 0.433 322 V N -1.533 117.962 119.914 -0.699 0.000 3.188 322 V HA 0.708 4.828 4.120 -0.000 0.000 0.305 322 V C -1.619 174.099 176.094 -0.626 0.000 1.232 322 V CA -1.074 60.766 62.300 -0.768 0.000 1.043 322 V CB 1.960 32.992 31.823 -1.320 0.000 1.068 322 V HN 0.899 nan 8.190 nan 0.000 0.439 323 K N 1.529 121.628 120.400 -0.502 0.000 2.512 323 K HA 0.954 5.274 4.320 -0.000 0.000 0.263 323 K C -1.058 175.314 176.600 -0.380 0.000 0.966 323 K CA -0.537 55.487 56.287 -0.439 0.000 0.851 323 K CB 2.604 34.908 32.500 -0.327 0.000 1.395 323 K HN 1.556 nan 8.250 nan 0.000 0.440 324 A N 2.084 124.692 122.820 -0.353 0.000 2.311 324 A HA 0.381 4.701 4.320 -0.000 0.000 0.306 324 A C -1.491 175.981 177.584 -0.187 0.000 1.189 324 A CA -0.643 51.285 52.037 -0.181 0.000 0.791 324 A CB 0.588 19.595 19.000 0.010 0.000 1.172 324 A HN 0.717 nan 8.150 nan 0.000 0.481 325 H N 1.753 120.578 119.070 -0.408 0.000 2.472 325 H HA 0.563 5.119 4.556 -0.000 0.000 0.338 325 H C -1.830 173.226 175.328 -0.454 0.000 1.133 325 H CA -0.178 55.689 56.048 -0.301 0.000 1.216 325 H CB 1.147 30.762 29.762 -0.245 0.000 1.497 325 H HN 0.610 nan 8.280 nan 0.000 0.500 326 Y N 2.039 122.368 120.300 0.049 0.000 2.327 326 Y HA 0.201 4.751 4.550 -0.000 0.000 0.325 326 Y C 1.266 177.239 175.900 0.120 0.000 0.999 326 Y CA -0.352 57.810 58.100 0.103 0.000 1.195 326 Y CB 2.132 40.603 38.460 0.018 0.000 1.132 326 Y HN 0.869 nan 8.280 nan 0.000 0.455 327 G N 2.155 111.059 108.800 0.172 0.000 2.448 327 G HA2 0.061 4.021 3.960 -0.000 0.000 0.219 327 G HA3 0.061 4.021 3.960 -0.000 0.000 0.219 327 G C 0.628 175.296 174.900 -0.387 0.000 1.127 327 G CA 0.763 45.786 45.100 -0.128 0.000 0.766 327 G HN 0.797 nan 8.290 nan 0.000 0.552 328 G N -0.987 107.743 108.800 -0.116 0.000 2.590 328 G HA2 0.528 4.488 3.960 -0.000 0.000 0.310 328 G HA3 0.528 4.488 3.960 -0.000 0.000 0.310 328 G C -1.925 173.053 174.900 0.129 0.000 1.347 328 G CA -0.677 44.372 45.100 -0.085 0.000 0.963 328 G HN 0.196 nan 8.290 nan 0.000 0.494 329 F N 2.291 122.188 119.950 -0.089 0.000 2.605 329 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 329 F C -0.601 175.138 175.800 -0.101 0.000 1.159 329 F CA -0.781 57.156 58.000 -0.105 0.000 0.999 329 F CB 2.114 41.066 39.000 -0.080 0.000 1.258 329 F HN 0.737 nan 8.300 nan 0.000 0.464 330 T N 2.763 116.970 114.554 -0.578 0.000 2.956 330 T HA 0.767 5.117 4.350 -0.000 0.000 0.312 330 T C -1.956 172.378 174.700 -0.609 0.000 1.151 330 T CA -0.807 60.919 62.100 -0.623 0.000 1.024 330 T CB 1.403 70.110 68.868 -0.267 0.000 1.140 330 T HN 0.518 nan 8.240 nan 0.000 0.473 331 V N 3.231 122.850 119.914 -0.491 0.000 2.487 331 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 331 V C -0.163 175.927 176.094 -0.006 0.000 1.028 331 V CA -0.882 61.303 62.300 -0.192 0.000 0.860 331 V CB 1.726 33.506 31.823 -0.072 0.000 0.991 331 V HN 0.895 nan 8.190 nan 0.000 0.427 332 Q N 2.690 122.551 119.800 0.102 0.000 2.407 332 Q HA 0.250 4.590 4.340 -0.000 0.000 0.214 332 Q C 0.270 176.389 176.000 0.198 0.000 1.043 332 Q CA -0.233 55.640 55.803 0.118 0.000 0.983 332 Q CB 0.618 29.430 28.738 0.124 0.000 1.211 332 Q HN 0.956 nan 8.270 nan 0.000 0.564 333 N N -1.006 117.761 118.700 0.111 0.000 2.327 333 N HA -0.079 4.661 4.740 -0.000 0.000 0.257 333 N C 0.723 176.107 175.510 -0.210 0.000 1.281 333 N CA -0.006 53.093 53.050 0.082 0.000 0.942 333 N CB 0.322 38.836 38.487 0.045 0.000 1.199 333 N HN 0.668 nan 8.380 nan 0.000 0.532 334 E N -0.644 119.284 120.200 -0.453 0.000 2.085 334 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 334 E C 1.719 178.128 176.600 -0.318 0.000 0.994 334 E CA 1.594 57.494 56.400 -0.833 0.000 0.801 334 E CB -0.486 29.010 29.700 -0.341 0.000 0.743 334 E HN 0.676 nan 8.360 nan 0.000 0.453 335 A N 0.911 123.643 122.820 -0.146 0.000 2.032 335 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 335 A C 1.642 179.177 177.584 -0.081 0.000 1.165 335 A CA 1.446 53.433 52.037 -0.083 0.000 0.645 335 A CB -0.340 18.635 19.000 -0.042 0.000 0.807 335 A HN 0.278 nan 8.150 nan 0.000 0.453 336 N N -0.584 118.080 118.700 -0.061 0.000 2.320 336 N HA 0.125 4.864 4.740 -0.000 0.000 0.237 336 N C -0.465 175.097 175.510 0.087 0.000 1.129 336 N CA 0.103 53.170 53.050 0.030 0.000 0.854 336 N CB 0.412 38.966 38.487 0.113 0.000 1.083 336 N HN 0.355 nan 8.380 nan 0.000 0.504 337 K N -0.222 120.161 120.400 -0.029 0.000 3.020 337 K HA -0.242 4.077 4.320 -0.000 0.000 0.266 337 K C -0.812 176.075 176.600 0.479 0.000 1.067 337 K CA 0.340 56.730 56.287 0.172 0.000 0.780 337 K CB -1.968 30.509 32.500 -0.040 0.000 1.220 337 K HN 0.281 nan 8.250 nan 0.000 0.483 338 Y N -1.910 118.629 120.300 0.398 0.000 3.589 338 Y HA -0.322 4.228 4.550 -0.000 0.000 0.218 338 Y C 0.849 177.092 175.900 0.572 0.000 1.234 338 Y CA 1.231 59.563 58.100 0.387 0.000 1.576 338 Y CB -2.312 36.310 38.460 0.269 0.000 1.487 338 Y HN 0.511 nan 8.280 nan 0.000 0.616 339 Q N 0.901 121.057 119.800 0.595 0.000 2.310 339 Q HA 0.226 4.566 4.340 -0.000 0.000 0.315 339 Q C 0.328 176.409 176.000 0.135 0.000 1.081 339 Q CA 0.218 56.279 55.803 0.430 0.000 0.981 339 Q CB 0.480 29.398 28.738 0.301 0.000 1.184 339 Q HN 0.608 nan 8.270 nan 0.000 0.389 340 I N 2.049 122.533 120.570 -0.144 0.000 2.676 340 I HA 0.480 4.650 4.170 -0.000 0.000 0.309 340 I C -0.943 174.993 176.117 -0.300 0.000 0.990 340 I CA -0.300 60.716 61.300 -0.474 0.000 1.168 340 I CB 1.793 39.012 38.000 -1.302 0.000 1.343 340 I HN 0.637 nan 8.210 nan 0.000 0.482 341 S N 5.427 120.982 115.700 -0.242 0.000 2.562 341 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 341 S C -1.402 173.160 174.600 -0.062 0.000 1.160 341 S CA -0.496 57.617 58.200 -0.145 0.000 0.933 341 S CB 1.247 64.381 63.200 -0.110 0.000 1.100 341 S HN 0.653 nan 8.310 nan 0.000 0.468 342 V N 2.246 122.116 119.914 -0.074 0.000 3.087 342 V HA 0.943 5.063 4.120 -0.000 0.000 0.306 342 V C -0.896 175.244 176.094 0.077 0.000 1.187 342 V CA -0.960 61.318 62.300 -0.036 0.000 0.999 342 V CB 1.467 33.050 31.823 -0.399 0.000 1.049 342 V HN 1.077 nan 8.190 nan 0.000 0.431 343 N N 0.193 119.017 118.700 0.206 0.000 3.277 343 N HA 0.467 5.207 4.740 -0.000 0.000 0.278 343 N C -0.937 174.713 175.510 0.233 0.000 1.544 343 N CA -0.704 52.478 53.050 0.221 0.000 0.869 343 N CB 0.843 39.384 38.487 0.089 0.000 1.584 343 N HN 0.778 nan 8.380 nan 0.000 0.564 344 K N -1.117 119.369 120.400 0.143 0.000 3.393 344 K HA -0.264 4.056 4.320 -0.000 0.000 0.272 344 K C -1.327 175.315 176.600 0.070 0.000 1.004 344 K CA 0.312 56.646 56.287 0.079 0.000 0.764 344 K CB -1.669 30.824 32.500 -0.013 0.000 1.373 344 K HN 0.540 nan 8.250 nan 0.000 0.458 345 Y N 2.128 122.399 120.300 -0.048 0.000 2.336 345 Y HA 0.233 4.783 4.550 -0.000 0.000 0.331 345 Y C 0.370 176.183 175.900 -0.145 0.000 1.211 345 Y CA -0.020 57.938 58.100 -0.237 0.000 1.346 345 Y CB 0.762 39.092 38.460 -0.217 0.000 1.271 345 Y HN 0.323 nan 8.280 nan 0.000 0.538 346 R N 4.263 124.017 120.500 -1.243 0.000 2.647 346 R HA 0.620 4.959 4.340 -0.000 0.000 0.260 346 R C -1.651 174.025 176.300 -1.040 0.000 1.154 346 R CA -0.101 55.450 56.100 -0.915 0.000 1.029 346 R CB 0.925 30.987 30.300 -0.397 0.000 1.262 346 R HN 1.059 nan 8.270 nan 0.000 0.437 347 G N 0.403 108.713 108.800 -0.817 0.000 2.325 347 G HA2 0.259 4.219 3.960 -0.000 0.000 0.295 347 G HA3 0.259 4.219 3.960 -0.000 0.000 0.295 347 G C -0.242 174.560 174.900 -0.164 0.000 1.274 347 G CA -0.027 44.807 45.100 -0.444 0.000 0.857 347 G HN 0.653 nan 8.290 nan 0.000 0.499 348 T N -3.234 111.231 114.554 -0.149 0.000 3.058 348 T HA 0.552 4.902 4.350 -0.000 0.000 0.278 348 T C 1.618 176.212 174.700 -0.175 0.000 0.974 348 T CA 1.432 63.461 62.100 -0.120 0.000 0.893 348 T CB 0.903 69.663 68.868 -0.179 0.000 1.138 348 T HN 1.419 nan 8.240 nan 0.000 0.529 349 A N 1.218 123.945 122.820 -0.154 0.000 2.095 349 A HA 0.727 5.047 4.320 -0.000 0.000 0.212 349 A C 1.403 179.191 177.584 0.340 0.000 1.162 349 A CA 0.364 52.269 52.037 -0.220 0.000 0.753 349 A CB -0.456 18.147 19.000 -0.660 0.000 0.840 349 A HN 1.589 nan 8.150 nan 0.000 0.468 350 G N -0.346 108.718 108.800 0.440 0.000 3.233 350 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 350 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 350 G C -0.433 174.643 174.900 0.294 0.000 1.153 350 G CA -0.179 45.146 45.100 0.376 0.000 0.853 350 G HN 0.512 nan 8.290 nan 0.000 0.582 351 N N 1.441 119.911 118.700 -0.383 0.000 2.892 351 N HA 0.334 5.074 4.740 -0.000 0.000 0.300 351 N C 1.797 177.216 175.510 -0.151 0.000 1.211 351 N CA 0.552 53.209 53.050 -0.656 0.000 1.158 351 N CB -0.055 37.661 38.487 -1.285 0.000 1.455 351 N HN 0.868 nan 8.380 nan 0.000 0.524 352 A N 2.943 125.724 122.820 -0.065 0.000 1.873 352 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 352 A C 2.023 179.561 177.584 -0.077 0.000 1.186 352 A CA 0.857 52.724 52.037 -0.284 0.000 0.616 352 A CB -0.327 18.054 19.000 -1.032 0.000 0.823 352 A HN 0.612 nan 8.150 nan 0.000 0.442 353 L N -1.374 119.875 121.223 0.043 0.000 2.012 353 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 353 L C 2.882 179.781 176.870 0.049 0.000 1.073 353 L CA 1.763 56.666 54.840 0.104 0.000 0.748 353 L CB -0.590 41.424 42.059 -0.075 0.000 0.891 353 L HN 0.421 nan 8.230 nan 0.000 0.431 354 M N -0.940 118.709 119.600 0.080 0.000 2.248 354 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 354 M C 1.510 177.797 176.300 -0.021 0.000 1.079 354 M CA 1.290 56.613 55.300 0.039 0.000 1.150 354 M CB -0.177 32.491 32.600 0.114 0.000 1.366 354 M HN 0.178 nan 8.290 nan 0.000 0.433 355 D N -0.259 120.111 120.400 -0.050 0.000 2.277 355 D HA 0.225 4.865 4.640 -0.000 0.000 0.209 355 D C 1.048 177.301 176.300 -0.079 0.000 0.970 355 D CA 0.963 54.923 54.000 -0.068 0.000 0.874 355 D CB 0.350 41.101 40.800 -0.083 0.000 0.982 355 D HN 0.399 nan 8.370 nan 0.000 0.504 356 G N 0.646 109.392 108.800 -0.091 0.000 2.661 356 G HA2 0.109 4.069 3.960 -0.000 0.000 0.685 356 G HA3 0.109 4.069 3.960 -0.000 0.000 0.685 356 G C -0.190 174.649 174.900 -0.101 0.000 1.298 356 G CA -0.514 44.520 45.100 -0.111 0.000 0.855 356 G HN 0.432 nan 8.290 nan 0.000 0.560 357 A N 0.214 122.972 122.820 -0.103 0.000 2.573 357 A HA 0.515 4.834 4.320 -0.000 0.000 0.250 357 A C 1.921 179.477 177.584 -0.046 0.000 1.049 357 A CA 1.530 53.520 52.037 -0.079 0.000 0.767 357 A CB -0.129 18.822 19.000 -0.082 0.000 0.965 357 A HN 2.416 nan 8.150 nan 0.000 0.514 358 S N 2.166 117.853 115.700 -0.022 0.000 2.382 358 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 358 S C 1.478 176.080 174.600 0.004 0.000 1.027 358 S CA 1.261 59.461 58.200 -0.000 0.000 0.991 358 S CB -0.289 62.930 63.200 0.032 0.000 0.823 358 S HN 0.864 nan 8.310 nan 0.000 0.469 359 Q N 1.128 120.932 119.800 0.007 0.000 2.482 359 Q HA 0.290 4.629 4.340 -0.000 0.000 0.209 359 Q C 0.542 176.542 176.000 0.001 0.000 0.961 359 Q CA 0.159 55.968 55.803 0.009 0.000 0.945 359 Q CB -0.598 28.150 28.738 0.018 0.000 1.012 359 Q HN 0.546 nan 8.270 nan 0.000 0.515 360 L N 0.692 121.909 121.223 -0.011 0.000 2.332 360 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 360 L C 0.138 176.999 176.870 -0.015 0.000 1.016 360 L CA -0.822 54.009 54.840 -0.015 0.000 0.809 360 L CB 1.323 43.365 42.059 -0.029 0.000 1.280 360 L HN 0.005 nan 8.230 nan 0.000 0.447 361 M N 0.244 119.836 119.600 -0.013 0.000 2.535 361 M HA 0.387 4.867 4.480 -0.000 0.000 0.314 361 M C 0.702 176.993 176.300 -0.016 0.000 1.153 361 M CA -0.261 55.031 55.300 -0.012 0.000 0.924 361 M CB 1.371 33.967 32.600 -0.006 0.000 1.710 361 M HN 0.827 nan 8.290 nan 0.000 0.451 362 G N 2.046 110.836 108.800 -0.018 0.000 2.685 362 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.329 362 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.329 362 G C 0.815 175.698 174.900 -0.029 0.000 1.271 362 G CA 1.102 46.190 45.100 -0.020 0.000 1.003 362 G HN 0.859 nan 8.290 nan 0.000 0.549 363 E N 0.321 120.506 120.200 -0.025 0.000 2.110 363 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 363 E C 2.443 179.016 176.600 -0.044 0.000 0.988 363 E CA 1.240 57.619 56.400 -0.035 0.000 0.804 363 E CB -0.195 29.491 29.700 -0.023 0.000 0.745 363 E HN 0.487 nan 8.360 nan 0.000 0.458 364 N N 0.572 119.255 118.700 -0.028 0.000 2.166 364 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 364 N C 1.858 177.337 175.510 -0.052 0.000 1.019 364 N CA 0.942 53.975 53.050 -0.028 0.000 0.856 364 N CB -0.331 38.151 38.487 -0.007 0.000 0.993 364 N HN 0.213 nan 8.380 nan 0.000 0.426 365 R N 0.724 121.194 120.500 -0.051 0.000 2.119 365 R HA -0.043 4.296 4.340 -0.000 0.000 0.222 365 R C 2.048 178.297 176.300 -0.086 0.000 1.088 365 R CA 1.509 57.571 56.100 -0.064 0.000 0.984 365 R CB -0.150 30.121 30.300 -0.048 0.000 0.884 365 R HN 0.298 nan 8.270 nan 0.000 0.447 366 T N -1.098 113.407 114.554 -0.082 0.000 3.023 366 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 366 T C 1.835 176.457 174.700 -0.131 0.000 1.093 366 T CA 0.866 62.908 62.100 -0.096 0.000 1.129 366 T CB -0.142 68.679 68.868 -0.078 0.000 0.899 366 T HN 0.404 nan 8.240 nan 0.000 0.491 367 M N 1.318 120.832 119.600 -0.143 0.000 2.618 367 M HA 0.224 4.704 4.480 -0.000 0.000 0.240 367 M C 1.335 177.506 176.300 -0.215 0.000 1.123 367 M CA 0.871 56.053 55.300 -0.197 0.000 1.060 367 M CB -0.586 31.875 32.600 -0.232 0.000 1.535 367 M HN 0.236 nan 8.290 nan 0.000 0.507 368 T N -1.727 112.706 114.554 -0.202 0.000 3.054 368 T HA 0.419 4.769 4.350 -0.000 0.000 0.255 368 T C 0.539 175.009 174.700 -0.384 0.000 1.035 368 T CA -0.404 61.541 62.100 -0.258 0.000 0.941 368 T CB -0.251 68.499 68.868 -0.197 0.000 1.026 368 T HN 0.374 nan 8.240 nan 0.000 0.533 369 I N 2.705 123.103 120.570 -0.286 0.000 2.533 369 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 369 I C 1.527 177.458 176.117 -0.310 0.000 1.109 369 I CA -0.454 60.697 61.300 -0.248 0.000 1.412 369 I CB 0.704 38.616 38.000 -0.146 0.000 1.396 369 I HN 0.238 nan 8.210 nan 0.000 0.543 370 H N 3.502 122.550 119.070 -0.036 0.000 2.465 370 H HA 0.022 4.578 4.556 -0.000 0.000 0.289 370 H C 0.749 175.994 175.328 -0.137 0.000 1.022 370 H CA 0.166 56.189 56.048 -0.041 0.000 1.340 370 H CB -0.016 29.758 29.762 0.020 0.000 1.437 370 H HN 0.539 nan 8.280 nan 0.000 0.539 371 N N 0.740 119.410 118.700 -0.050 0.000 2.359 371 N HA -0.031 4.709 4.740 -0.000 0.000 0.261 371 N C 1.222 176.646 175.510 -0.142 0.000 1.267 371 N CA 1.429 54.401 53.050 -0.129 0.000 0.864 371 N CB 0.190 38.619 38.487 -0.095 0.000 1.063 371 N HN 0.571 nan 8.380 nan 0.000 0.474 372 G N 2.446 111.135 108.800 -0.186 0.000 2.217 372 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 372 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 372 G C 0.195 174.915 174.900 -0.300 0.000 0.990 372 G CA 0.374 45.346 45.100 -0.213 0.000 0.627 372 G HN 0.534 nan 8.290 nan 0.000 0.522 373 M N 0.040 119.519 119.600 -0.201 0.000 2.163 373 M HA 0.675 5.155 4.480 -0.000 0.000 0.305 373 M C 0.585 176.868 176.300 -0.027 0.000 1.166 373 M CA -0.904 54.309 55.300 -0.146 0.000 1.132 373 M CB -0.360 32.274 32.600 0.058 0.000 1.413 373 M HN -0.009 nan 8.290 nan 0.000 0.478 374 F N -0.316 119.813 119.950 0.298 0.000 2.450 374 F HA 0.451 4.978 4.527 -0.000 0.000 0.328 374 F C -0.055 176.004 175.800 0.432 0.000 1.068 374 F CA -0.910 57.328 58.000 0.396 0.000 1.007 374 F CB 0.529 39.685 39.000 0.261 0.000 1.251 374 F HN 0.293 nan 8.300 nan 0.000 0.492 375 F N 0.956 121.217 119.950 0.519 0.000 2.396 375 F HA 0.506 5.033 4.527 -0.000 0.000 0.343 375 F C 0.009 176.023 175.800 0.357 0.000 1.104 375 F CA 0.249 58.286 58.000 0.062 0.000 1.161 375 F CB 0.564 39.487 39.000 -0.128 0.000 1.146 375 F HN 0.269 nan 8.300 nan 0.000 0.522 376 S N 2.351 117.850 115.700 -0.335 0.000 2.549 376 S HA 0.660 5.130 4.470 -0.000 0.000 0.280 376 S C -0.650 173.873 174.600 -0.129 0.000 1.109 376 S CA -0.728 57.501 58.200 0.047 0.000 0.905 376 S CB 1.945 65.223 63.200 0.130 0.000 1.081 376 S HN 0.785 nan 8.310 nan 0.000 0.477 377 T N -0.746 113.885 114.554 0.128 0.000 2.907 377 T HA 0.468 4.817 4.350 -0.000 0.000 0.290 377 T C 0.661 175.414 174.700 0.088 0.000 1.066 377 T CA -0.828 61.326 62.100 0.091 0.000 1.012 377 T CB 0.474 69.471 68.868 0.215 0.000 1.184 377 T HN 0.669 nan 8.240 nan 0.000 0.522 378 Y N 0.459 120.801 120.300 0.070 0.000 2.651 378 Y HA 0.077 4.627 4.550 -0.000 0.000 0.296 378 Y C 1.158 177.081 175.900 0.038 0.000 1.150 378 Y CA 1.107 59.223 58.100 0.026 0.000 1.348 378 Y CB -0.575 37.907 38.460 0.037 0.000 0.983 378 Y HN 0.669 nan 8.280 nan 0.000 0.555 379 D N -0.286 119.984 120.400 -0.216 0.000 2.479 379 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 379 D C -0.195 176.053 176.300 -0.087 0.000 1.177 379 D CA -0.249 53.658 54.000 -0.156 0.000 0.830 379 D CB 0.076 40.709 40.800 -0.277 0.000 1.014 379 D HN 0.234 nan 8.370 nan 0.000 0.503 380 R N 1.169 121.640 120.500 -0.048 0.000 2.713 380 R HA 0.167 4.507 4.340 -0.000 0.000 0.282 380 R C -1.731 174.526 176.300 -0.072 0.000 1.472 380 R CA -0.378 55.640 56.100 -0.137 0.000 1.060 380 R CB 0.360 30.483 30.300 -0.294 0.000 1.237 380 R HN -0.178 nan 8.270 nan 0.000 0.484 381 D N 2.573 122.929 120.400 -0.074 0.000 2.374 381 D HA 0.132 4.772 4.640 -0.000 0.000 0.240 381 D C -0.627 175.667 176.300 -0.010 0.000 1.229 381 D CA 0.282 54.270 54.000 -0.020 0.000 0.895 381 D CB 0.684 41.479 40.800 -0.009 0.000 1.046 381 D HN 0.462 nan 8.370 nan 0.000 0.498 382 N N 3.171 121.907 118.700 0.060 0.000 2.377 382 N HA 0.039 4.778 4.740 -0.000 0.000 0.259 382 N C -0.457 175.196 175.510 0.239 0.000 1.332 382 N CA -0.381 52.740 53.050 0.117 0.000 0.877 382 N CB 0.653 39.219 38.487 0.131 0.000 1.299 382 N HN 0.504 nan 8.380 nan 0.000 0.501 383 D N -1.178 119.331 120.400 0.181 0.000 2.414 383 D HA 0.182 4.822 4.640 -0.000 0.000 0.259 383 D C 1.541 177.922 176.300 0.134 0.000 1.269 383 D CA -0.409 53.701 54.000 0.184 0.000 1.028 383 D CB 0.153 41.043 40.800 0.150 0.000 1.093 383 D HN -0.045 nan 8.370 nan 0.000 0.545 384 G N -1.737 107.072 108.800 0.015 0.000 2.650 384 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.214 384 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.214 384 G C -0.025 174.789 174.900 -0.145 0.000 1.136 384 G CA -0.582 44.453 45.100 -0.109 0.000 0.789 384 G HN 0.468 nan 8.290 nan 0.000 0.536 385 W N 2.005 123.334 121.300 0.048 0.000 2.581 385 W HA 0.353 5.013 4.660 -0.000 0.000 0.359 385 W C 1.603 178.137 176.519 0.024 0.000 1.167 385 W CA -1.082 56.279 57.345 0.026 0.000 1.517 385 W CB 0.461 29.927 29.460 0.011 0.000 1.519 385 W HN 0.077 nan 8.180 nan 0.000 0.431 386 L N 1.438 122.836 121.223 0.292 0.000 2.376 386 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 386 L C 1.570 178.536 176.870 0.161 0.000 1.133 386 L CA 0.266 55.213 54.840 0.178 0.000 0.816 386 L CB -1.627 40.508 42.059 0.128 0.000 0.933 386 L HN 0.237 nan 8.230 nan 0.000 0.449 387 T N -1.958 112.722 114.554 0.209 0.000 2.575 387 T HA -0.105 4.245 4.350 -0.000 0.000 0.380 387 T C 0.867 175.599 174.700 0.052 0.000 1.057 387 T CA 0.343 62.504 62.100 0.103 0.000 1.062 387 T CB 0.536 69.423 68.868 0.032 0.000 1.089 387 T HN 0.212 nan 8.240 nan 0.000 0.529 388 S N -0.826 114.880 115.700 0.009 0.000 2.855 388 S HA 0.158 4.627 4.470 -0.000 0.000 0.249 388 S C -0.188 174.395 174.600 -0.029 0.000 1.033 388 S CA -0.519 57.679 58.200 -0.003 0.000 1.038 388 S CB -0.318 62.881 63.200 -0.002 0.000 0.960 388 S HN 0.740 nan 8.310 nan 0.000 0.548 389 D N 2.625 122.991 120.400 -0.057 0.000 2.468 389 D HA 0.275 4.915 4.640 -0.000 0.000 0.218 389 D C -1.686 174.561 176.300 -0.089 0.000 1.155 389 D CA -1.932 52.015 54.000 -0.089 0.000 0.924 389 D CB 1.421 42.132 40.800 -0.149 0.000 1.029 389 D HN 0.135 nan 8.370 nan 0.000 0.515 390 P HA -0.162 nan 4.420 nan 0.000 0.219 390 P C 0.756 178.012 177.300 -0.072 0.000 1.153 390 P CA 0.888 63.958 63.100 -0.051 0.000 0.865 390 P CB 0.263 31.943 31.700 -0.033 0.000 0.788 391 R N -0.548 119.901 120.500 -0.086 0.000 3.081 391 R HA 0.118 4.458 4.340 -0.000 0.000 0.280 391 R C 1.168 177.380 176.300 -0.147 0.000 1.372 391 R CA 0.234 56.276 56.100 -0.096 0.000 1.242 391 R CB -0.344 29.916 30.300 -0.067 0.000 1.316 391 R HN 0.109 nan 8.270 nan 0.000 0.585 392 K N -0.381 119.904 120.400 -0.191 0.000 2.438 392 K HA 0.138 4.458 4.320 -0.000 0.000 0.206 392 K C 0.093 176.556 176.600 -0.229 0.000 1.081 392 K CA 0.170 56.248 56.287 -0.348 0.000 1.053 392 K CB 0.666 32.840 32.500 -0.543 0.000 0.908 392 K HN 0.042 nan 8.250 nan 0.000 0.556 393 Q N 0.322 120.062 119.800 -0.099 0.000 2.315 393 Q HA -0.041 4.298 4.340 -0.000 0.000 0.289 393 Q C 0.475 176.446 176.000 -0.049 0.000 1.044 393 Q CA 0.115 55.900 55.803 -0.030 0.000 0.920 393 Q CB 0.861 29.562 28.738 -0.062 0.000 1.214 393 Q HN 0.263 nan 8.270 nan 0.000 0.392 394 c N 1.135 119.696 118.600 -0.065 0.000 2.446 394 c HA -0.024 4.545 4.570 -0.000 0.000 0.279 394 c C 1.398 175.122 174.090 -0.610 0.000 1.366 394 c CA 0.289 56.451 56.329 -0.278 0.000 1.763 394 c CB -0.109 42.150 42.510 -0.418 0.000 1.929 394 c HN 0.690 nan 8.230 nan 0.000 0.509 395 S N 1.027 116.427 115.700 -0.500 0.000 2.707 395 S HA 0.514 4.984 4.470 -0.000 0.000 0.312 395 S C -0.405 174.142 174.600 -0.089 0.000 1.116 395 S CA -0.612 57.393 58.200 -0.325 0.000 1.078 395 S CB 0.072 63.102 63.200 -0.284 0.000 0.997 395 S HN 0.553 nan 8.310 nan 0.000 0.477 396 K N 2.471 122.813 120.400 -0.096 0.000 2.208 396 K HA 0.518 4.838 4.320 -0.000 0.000 0.241 396 K C -0.511 176.019 176.600 -0.116 0.000 1.087 396 K CA -1.016 55.187 56.287 -0.139 0.000 0.883 396 K CB 0.007 32.216 32.500 -0.486 0.000 1.360 396 K HN 0.442 nan 8.250 nan 0.000 0.496 397 E N 0.472 120.578 120.200 -0.157 0.000 3.434 397 E HA -0.099 4.251 4.350 -0.000 0.000 0.248 397 E C 0.247 176.766 176.600 -0.135 0.000 0.895 397 E CA 1.645 57.901 56.400 -0.241 0.000 0.953 397 E CB -0.777 28.986 29.700 0.105 0.000 0.893 397 E HN 0.840 nan 8.360 nan 0.000 0.570 398 A N 2.037 124.565 122.820 -0.488 0.000 3.601 398 A HA -0.170 4.150 4.320 -0.000 0.000 0.266 398 A C 1.093 178.688 177.584 0.018 0.000 1.077 398 A CA 1.189 53.124 52.037 -0.170 0.000 1.228 398 A CB -2.352 16.596 19.000 -0.088 0.000 1.099 398 A HN 1.143 nan 8.150 nan 0.000 0.916 399 G N -0.608 108.231 108.800 0.065 0.000 2.606 399 G HA2 0.599 4.559 3.960 -0.000 0.000 0.252 399 G HA3 0.599 4.559 3.960 -0.000 0.000 0.252 399 G C 0.549 175.608 174.900 0.264 0.000 1.206 399 G CA 0.415 45.615 45.100 0.166 0.000 0.861 399 G HN 1.556 nan 8.290 nan 0.000 0.561 400 G N -1.211 107.748 108.800 0.266 0.000 2.502 400 G HA2 0.564 4.524 3.960 -0.000 0.000 0.305 400 G HA3 0.564 4.524 3.960 -0.000 0.000 0.305 400 G C 0.289 175.251 174.900 0.103 0.000 1.190 400 G CA -0.022 45.254 45.100 0.293 0.000 0.933 400 G HN 0.844 nan 8.290 nan 0.000 0.503 401 G N -0.821 107.753 108.800 -0.376 0.000 2.370 401 G HA2 0.485 4.445 3.960 -0.000 0.000 0.272 401 G HA3 0.485 4.445 3.960 -0.000 0.000 0.272 401 G C -0.766 173.535 174.900 -0.999 0.000 1.208 401 G CA -0.425 44.046 45.100 -1.047 0.000 0.856 401 G HN 0.566 nan 8.290 nan 0.000 0.500 402 W N 2.918 123.270 121.300 -1.580 0.000 2.937 402 W HA 0.338 4.998 4.660 -0.000 0.000 0.360 402 W C -1.340 174.486 176.519 -1.156 0.000 1.215 402 W CA -1.321 55.226 57.345 -1.330 0.000 1.183 402 W CB 1.170 29.948 29.460 -1.136 0.000 1.458 402 W HN 0.416 nan 8.180 nan 0.000 0.574 403 W N 4.388 124.900 121.300 -1.313 0.000 1.864 403 W HA 0.193 4.853 4.660 -0.000 0.000 0.425 403 W C -0.897 175.491 176.519 -0.219 0.000 0.791 403 W CA -0.345 56.630 57.345 -0.617 0.000 1.650 403 W CB -0.873 28.236 29.460 -0.585 0.000 1.791 403 W HN 0.086 nan 8.180 nan 0.000 0.266 404 Y N 1.832 122.215 120.300 0.138 0.000 2.326 404 Y HA -0.031 4.519 4.550 -0.000 0.000 0.333 404 Y C 1.266 177.238 175.900 0.121 0.000 1.240 404 Y CA 0.820 59.070 58.100 0.250 0.000 1.365 404 Y CB 0.648 39.211 38.460 0.172 0.000 1.289 404 Y HN 0.240 nan 8.280 nan 0.000 0.548 405 N N 1.038 119.866 118.700 0.213 0.000 2.599 405 N HA 0.247 4.987 4.740 -0.000 0.000 0.147 405 N C -0.465 174.947 175.510 -0.163 0.000 1.447 405 N CA 0.067 53.100 53.050 -0.028 0.000 1.107 405 N CB 0.547 38.939 38.487 -0.159 0.000 1.169 405 N HN 0.607 nan 8.380 nan 0.000 0.388 406 R N -0.247 120.092 120.500 -0.268 0.000 2.638 406 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 406 R C -0.387 175.839 176.300 -0.123 0.000 1.393 406 R CA -0.185 55.603 56.100 -0.519 0.000 1.531 406 R CB -0.046 29.675 30.300 -0.965 0.000 1.327 406 R HN 0.347 nan 8.270 nan 0.000 0.709 407 c N -0.368 118.286 118.600 0.091 0.000 2.553 407 c HA 0.333 4.903 4.570 -0.000 0.000 0.447 407 c C 0.262 174.587 174.090 0.392 0.000 1.351 407 c CA 0.092 56.576 56.329 0.259 0.000 2.354 407 c CB 0.307 43.085 42.510 0.446 0.000 2.905 407 c HN 0.684 nan 8.230 nan 0.000 0.554 408 H N -2.190 116.983 119.070 0.172 0.000 3.003 408 H HA 0.539 5.095 4.556 -0.000 0.000 0.327 408 H C -0.320 175.081 175.328 0.122 0.000 1.353 408 H CA 0.182 56.365 56.048 0.226 0.000 1.142 408 H CB 1.157 31.190 29.762 0.452 0.000 1.864 408 H HN -0.063 nan 8.280 nan 0.000 0.529 409 A N 0.803 123.794 122.820 0.285 0.000 2.138 409 A HA 0.721 5.041 4.320 -0.000 0.000 0.203 409 A C 0.576 178.192 177.584 0.053 0.000 1.286 409 A CA 0.675 52.740 52.037 0.046 0.000 0.929 409 A CB 0.285 19.262 19.000 -0.037 0.000 0.975 409 A HN 1.170 nan 8.150 nan 0.000 0.480 410 A N -0.232 122.700 122.820 0.186 0.000 2.574 410 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 410 A C -1.503 175.808 177.584 -0.454 0.000 1.062 410 A CA -0.440 51.490 52.037 -0.178 0.000 0.686 410 A CB 0.971 19.563 19.000 -0.679 0.000 1.285 410 A HN 0.184 nan 8.150 nan 0.000 0.403 411 N N 1.795 120.159 118.700 -0.561 0.000 2.710 411 N HA 0.357 5.097 4.740 -0.000 0.000 0.244 411 N C -2.632 172.423 175.510 -0.759 0.000 1.321 411 N CA -1.622 50.782 53.050 -1.077 0.000 0.758 411 N CB 1.595 39.653 38.487 -0.715 0.000 1.284 411 N HN 0.098 nan 8.380 nan 0.000 0.530 412 P HA -0.068 nan 4.420 nan 0.000 0.218 412 P C 0.094 177.231 177.300 -0.271 0.000 1.146 412 P CA 1.149 64.023 63.100 -0.376 0.000 0.820 412 P CB 0.268 31.818 31.700 -0.250 0.000 0.778 413 N N -1.106 117.419 118.700 -0.292 0.000 2.295 413 N HA 0.121 4.861 4.740 -0.000 0.000 0.221 413 N C 0.938 176.448 175.510 0.000 0.000 1.129 413 N CA 0.140 53.166 53.050 -0.041 0.000 0.836 413 N CB -0.134 38.482 38.487 0.215 0.000 1.040 413 N HN 0.064 nan 8.380 nan 0.000 0.494 414 G N 0.004 108.740 108.800 -0.106 0.000 2.653 414 G HA2 0.162 4.121 3.960 -0.000 0.000 0.265 414 G HA3 0.162 4.121 3.960 -0.000 0.000 0.265 414 G C 0.276 175.191 174.900 0.024 0.000 1.237 414 G CA -0.533 44.550 45.100 -0.028 0.000 0.946 414 G HN 0.103 nan 8.290 nan 0.000 0.522 415 R N -0.779 119.742 120.500 0.035 0.000 2.491 415 R HA 0.006 4.345 4.340 -0.000 0.000 0.283 415 R C -0.950 175.315 176.300 -0.058 0.000 1.072 415 R CA -0.243 55.838 56.100 -0.031 0.000 1.048 415 R CB 0.691 30.884 30.300 -0.179 0.000 0.983 415 R HN 0.527 nan 8.270 nan 0.000 0.450 416 Y N 3.701 123.924 120.300 -0.129 0.000 2.573 416 Y HA 0.028 4.578 4.550 -0.000 0.000 0.346 416 Y C -0.630 175.228 175.900 -0.069 0.000 1.198 416 Y CA -0.099 57.975 58.100 -0.043 0.000 1.627 416 Y CB -0.270 38.211 38.460 0.036 0.000 1.457 416 Y HN 0.375 nan 8.280 nan 0.000 0.483 417 Y N 4.402 124.505 120.300 -0.329 0.000 2.436 417 Y HA -0.023 4.527 4.550 -0.000 0.000 0.343 417 Y C 0.390 176.053 175.900 -0.396 0.000 1.008 417 Y CA -0.483 57.427 58.100 -0.316 0.000 1.241 417 Y CB 0.199 38.352 38.460 -0.512 0.000 1.153 417 Y HN 0.562 nan 8.280 nan 0.000 0.521 418 W N 4.253 125.426 121.300 -0.212 0.000 2.223 418 W HA 0.297 4.957 4.660 -0.000 0.000 0.334 418 W C 0.802 176.770 176.519 -0.918 0.000 1.334 418 W CA 1.484 58.575 57.345 -0.425 0.000 1.246 418 W CB 0.798 30.206 29.460 -0.086 0.000 1.184 418 W HN 0.840 nan 8.180 nan 0.000 0.563 419 G N 2.536 109.892 108.800 -2.407 0.000 2.279 419 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.223 419 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.223 419 G C 0.847 174.704 174.900 -1.739 0.000 1.015 419 G CA 0.694 44.835 45.100 -1.599 0.000 0.621 419 G HN 1.785 nan 8.290 nan 0.000 0.506 420 G N -0.318 107.399 108.800 -1.805 0.000 4.244 420 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.222 420 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.222 420 G C 0.249 174.616 174.900 -0.889 0.000 1.665 420 G CA 0.902 45.122 45.100 -1.466 0.000 1.315 420 G HN 1.316 nan 8.290 nan 0.000 0.637 421 Q N 0.996 120.549 119.800 -0.413 0.000 2.340 421 Q HA 0.629 4.969 4.340 -0.000 0.000 0.249 421 Q C -0.328 175.694 176.000 0.035 0.000 0.957 421 Q CA 0.243 56.020 55.803 -0.043 0.000 0.882 421 Q CB 0.892 29.653 28.738 0.038 0.000 1.235 421 Q HN 0.904 nan 8.270 nan 0.000 0.439 422 Y N -2.382 117.829 120.300 -0.149 0.000 2.638 422 Y HA 0.759 5.309 4.550 -0.000 0.000 0.335 422 Y C -0.975 174.924 175.900 -0.001 0.000 1.155 422 Y CA -1.315 56.680 58.100 -0.176 0.000 1.046 422 Y CB 0.676 38.791 38.460 -0.576 0.000 1.303 422 Y HN 0.599 nan 8.280 nan 0.000 0.460 423 T N -1.937 112.533 114.554 -0.141 0.000 2.887 423 T HA 0.253 4.603 4.350 -0.000 0.000 0.292 423 T C 0.574 175.086 174.700 -0.313 0.000 1.087 423 T CA -0.420 61.441 62.100 -0.398 0.000 1.009 423 T CB 1.275 69.909 68.868 -0.389 0.000 1.203 423 T HN 1.261 nan 8.240 nan 0.000 0.518 424 W N 2.019 122.904 121.300 -0.691 0.000 2.325 424 W HA -0.155 4.504 4.660 -0.000 0.000 0.299 424 W C 0.435 176.957 176.519 0.005 0.000 1.215 424 W CA 1.939 59.133 57.345 -0.253 0.000 1.244 424 W CB -1.016 28.226 29.460 -0.363 0.000 1.140 424 W HN 0.765 nan 8.180 nan 0.000 0.523 425 D N 0.423 119.799 120.400 -1.707 0.000 2.344 425 D HA -0.029 4.611 4.640 -0.000 0.000 0.242 425 D C 1.462 177.422 176.300 -0.567 0.000 1.159 425 D CA 0.333 53.410 54.000 -1.539 0.000 0.859 425 D CB -0.618 39.111 40.800 -1.785 0.000 0.925 425 D HN 0.328 nan 8.370 nan 0.000 0.510 426 M N -0.513 118.943 119.600 -0.240 0.000 2.260 426 M HA 0.258 4.737 4.480 -0.000 0.000 0.295 426 M C 0.765 177.177 176.300 0.187 0.000 1.042 426 M CA -0.201 55.105 55.300 0.009 0.000 1.116 426 M CB 0.985 33.663 32.600 0.130 0.000 1.796 426 M HN 0.001 nan 8.290 nan 0.000 0.617 427 A N 1.495 124.480 122.820 0.275 0.000 2.409 427 A HA 0.175 4.495 4.320 -0.000 0.000 0.262 427 A C 1.146 178.832 177.584 0.170 0.000 1.113 427 A CA -0.145 52.114 52.037 0.370 0.000 0.790 427 A CB 0.419 19.746 19.000 0.545 0.000 1.046 427 A HN 0.427 nan 8.150 nan 0.000 0.496 428 K N 1.220 121.643 120.400 0.038 0.000 2.077 428 K HA -0.230 4.090 4.320 -0.000 0.000 0.213 428 K C 0.581 177.015 176.600 -0.276 0.000 1.051 428 K CA 2.290 58.450 56.287 -0.213 0.000 0.929 428 K CB -0.207 32.026 32.500 -0.445 0.000 0.715 428 K HN 0.886 nan 8.250 nan 0.000 0.451 429 H N -1.648 117.514 119.070 0.155 0.000 2.505 429 H HA 0.191 4.747 4.556 -0.000 0.000 0.286 429 H C 0.745 176.219 175.328 0.244 0.000 1.072 429 H CA 0.471 56.613 56.048 0.157 0.000 1.141 429 H CB 0.817 30.647 29.762 0.113 0.000 1.550 429 H HN 0.560 nan 8.280 nan 0.000 0.547 430 G N 2.510 111.539 108.800 0.382 0.000 2.258 430 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.274 430 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.274 430 G C 0.616 175.887 174.900 0.619 0.000 1.021 430 G CA 0.970 46.398 45.100 0.546 0.000 0.798 430 G HN 0.592 nan 8.290 nan 0.000 0.507 431 T N -3.656 111.209 114.554 0.518 0.000 2.938 431 T HA 0.565 4.914 4.350 -0.000 0.000 0.285 431 T C 0.042 174.821 174.700 0.131 0.000 1.028 431 T CA -0.084 62.256 62.100 0.400 0.000 1.005 431 T CB 2.054 71.084 68.868 0.270 0.000 1.157 431 T HN -0.071 nan 8.240 nan 0.000 0.550 432 D N 1.675 121.943 120.400 -0.220 0.000 2.982 432 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 432 D C -0.045 176.189 176.300 -0.112 0.000 1.168 432 D CA -0.429 53.201 54.000 -0.617 0.000 0.947 432 D CB -0.845 39.613 40.800 -0.570 0.000 1.147 432 D HN 0.579 nan 8.370 nan 0.000 0.450 433 D N -0.645 119.796 120.400 0.068 0.000 2.414 433 D HA 0.544 5.184 4.640 -0.000 0.000 0.259 433 D C 0.872 177.210 176.300 0.064 0.000 1.269 433 D CA -0.336 53.708 54.000 0.073 0.000 1.028 433 D CB 0.091 40.987 40.800 0.161 0.000 1.093 433 D HN 0.215 nan 8.370 nan 0.000 0.545 434 G N -2.411 106.417 108.800 0.047 0.000 2.675 434 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 434 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 434 G C -0.527 174.345 174.900 -0.047 0.000 1.215 434 G CA -0.538 44.567 45.100 0.008 0.000 0.777 434 G HN 0.869 nan 8.290 nan 0.000 0.638 435 V N 0.823 120.710 119.914 -0.045 0.000 2.416 435 V HA 0.331 4.451 4.120 -0.000 0.000 0.260 435 V C 1.044 177.171 176.094 0.055 0.000 1.018 435 V CA 0.020 62.300 62.300 -0.033 0.000 1.120 435 V CB 0.077 31.886 31.823 -0.023 0.000 1.081 435 V HN 0.820 nan 8.190 nan 0.000 0.474 436 V N 4.648 124.601 119.914 0.064 0.000 2.864 436 V HA 0.577 4.696 4.120 -0.000 0.000 0.314 436 V C -0.580 175.684 176.094 0.284 0.000 1.073 436 V CA -0.696 61.715 62.300 0.186 0.000 0.956 436 V CB 2.864 34.778 31.823 0.151 0.000 1.023 436 V HN 0.931 nan 8.190 nan 0.000 0.435 437 W N 5.294 126.686 121.300 0.153 0.000 1.982 437 W HA 0.277 4.937 4.660 -0.000 0.000 0.299 437 W C 0.326 176.965 176.519 0.200 0.000 1.011 437 W CA -0.553 56.895 57.345 0.170 0.000 1.324 437 W CB 1.429 31.010 29.460 0.202 0.000 1.372 437 W HN 0.648 nan 8.180 nan 0.000 0.323 438 M N 1.286 120.965 119.600 0.132 0.000 2.143 438 M HA -0.306 4.174 4.480 -0.000 0.000 0.258 438 M C 1.537 177.930 176.300 0.156 0.000 1.071 438 M CA 2.038 57.404 55.300 0.110 0.000 1.088 438 M CB -0.347 32.259 32.600 0.010 0.000 1.360 438 M HN 0.250 nan 8.290 nan 0.000 0.404 439 N N -1.382 117.407 118.700 0.149 0.000 2.585 439 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 439 N C 1.134 176.904 175.510 0.434 0.000 1.102 439 N CA 0.946 54.138 53.050 0.237 0.000 0.920 439 N CB 0.068 38.675 38.487 0.200 0.000 0.963 439 N HN 0.517 nan 8.380 nan 0.000 0.447 440 W N 0.711 122.177 121.300 0.278 0.000 4.271 440 W HA 0.265 4.925 4.660 -0.000 0.000 0.208 440 W C 0.982 177.547 176.519 0.076 0.000 0.940 440 W CA 0.462 57.916 57.345 0.182 0.000 2.040 440 W CB 0.199 29.776 29.460 0.195 0.000 0.875 440 W HN -0.393 nan 8.180 nan 0.000 0.877 441 K N 1.216 121.627 120.400 0.019 0.000 2.440 441 K HA 0.395 4.715 4.320 -0.000 0.000 0.206 441 K C 0.489 177.026 176.600 -0.104 0.000 1.025 441 K CA 0.691 56.771 56.287 -0.344 0.000 1.135 441 K CB 0.426 32.568 32.500 -0.597 0.000 0.856 441 K HN 0.293 nan 8.250 nan 0.000 0.502 442 G N 1.105 109.926 108.800 0.035 0.000 2.741 442 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.222 442 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.222 442 G C 0.698 175.666 174.900 0.112 0.000 1.364 442 G CA 0.118 45.257 45.100 0.066 0.000 0.866 442 G HN 0.193 nan 8.290 nan 0.000 0.555 443 S N -1.861 113.905 115.700 0.111 0.000 2.371 443 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 443 S C 1.142 175.685 174.600 -0.094 0.000 1.036 443 S CA 1.710 59.932 58.200 0.036 0.000 0.965 443 S CB 0.004 63.234 63.200 0.051 0.000 0.845 443 S HN 0.810 nan 8.310 nan 0.000 0.475 444 W N 1.685 122.951 121.300 -0.056 0.000 2.269 444 W HA 0.568 5.228 4.660 -0.000 0.000 0.402 444 W C -0.557 175.891 176.519 -0.118 0.000 0.654 444 W CA -1.066 56.072 57.345 -0.345 0.000 2.299 444 W CB -0.546 28.579 29.460 -0.559 0.000 1.621 444 W HN 0.302 nan 8.180 nan 0.000 0.677 445 Y N 0.665 121.073 120.300 0.180 0.000 2.373 445 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 445 Y C -0.274 175.768 175.900 0.236 0.000 0.979 445 Y CA -1.091 57.132 58.100 0.204 0.000 1.080 445 Y CB 1.677 40.182 38.460 0.075 0.000 1.190 445 Y HN -0.208 nan 8.280 nan 0.000 0.446 446 S N 6.678 122.244 115.700 -0.223 0.000 2.433 446 S HA 0.479 4.948 4.470 -0.000 0.000 0.310 446 S C -0.393 174.140 174.600 -0.113 0.000 1.097 446 S CA -0.689 57.418 58.200 -0.155 0.000 1.103 446 S CB 0.221 63.262 63.200 -0.265 0.000 0.992 446 S HN 0.726 nan 8.310 nan 0.000 0.469 447 M N 3.738 123.389 119.600 0.084 0.000 2.252 447 M HA 0.237 4.717 4.480 -0.000 0.000 0.321 447 M C 1.447 177.714 176.300 -0.056 0.000 1.070 447 M CA 0.386 55.770 55.300 0.140 0.000 1.143 447 M CB 0.305 32.989 32.600 0.141 0.000 1.498 447 M HN 0.806 nan 8.290 nan 0.000 0.445 448 R N 1.066 121.333 120.500 -0.388 0.000 2.156 448 R HA 0.131 4.470 4.340 -0.000 0.000 0.207 448 R C -0.370 175.756 176.300 -0.291 0.000 1.040 448 R CA 0.859 56.417 56.100 -0.903 0.000 1.013 448 R CB 0.534 29.734 30.300 -1.835 0.000 0.931 448 R HN 0.463 nan 8.270 nan 0.000 0.465 449 K N 0.695 120.985 120.400 -0.183 0.000 2.464 449 K HA 0.326 4.646 4.320 -0.000 0.000 0.253 449 K C -1.494 175.066 176.600 -0.068 0.000 0.933 449 K CA -0.902 55.322 56.287 -0.105 0.000 0.801 449 K CB 2.214 34.630 32.500 -0.140 0.000 1.271 449 K HN -0.029 nan 8.250 nan 0.000 0.430 450 M N 1.195 120.752 119.600 -0.072 0.000 2.294 450 M HA 0.241 4.721 4.480 -0.000 0.000 0.280 450 M C -1.845 174.397 176.300 -0.097 0.000 1.085 450 M CA -0.083 55.167 55.300 -0.083 0.000 0.969 450 M CB 1.971 34.540 32.600 -0.051 0.000 1.770 450 M HN 0.682 nan 8.290 nan 0.000 0.485 451 S N 4.490 120.120 115.700 -0.115 0.000 2.618 451 S HA 0.944 5.414 4.470 -0.000 0.000 0.277 451 S C -1.147 173.398 174.600 -0.091 0.000 1.138 451 S CA -0.953 57.183 58.200 -0.105 0.000 0.844 451 S CB 1.944 65.063 63.200 -0.135 0.000 1.127 451 S HN 0.824 nan 8.310 nan 0.000 0.474 452 M N 1.615 121.181 119.600 -0.057 0.000 2.213 452 M HA 0.493 4.973 4.480 -0.000 0.000 0.286 452 M C -1.202 175.078 176.300 -0.033 0.000 1.008 452 M CA -0.350 54.932 55.300 -0.030 0.000 0.937 452 M CB 2.388 35.044 32.600 0.093 0.000 1.600 452 M HN 0.686 nan 8.290 nan 0.000 0.450 453 K N 3.768 124.142 120.400 -0.044 0.000 2.328 453 K HA 0.854 5.174 4.320 -0.000 0.000 0.246 453 K C -1.069 175.697 176.600 0.277 0.000 0.955 453 K CA -0.783 55.566 56.287 0.104 0.000 0.817 453 K CB 2.973 35.499 32.500 0.045 0.000 1.208 453 K HN 0.732 nan 8.250 nan 0.000 0.432 454 I N -1.806 119.003 120.570 0.397 0.000 2.730 454 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 454 I C -1.191 175.075 176.117 0.248 0.000 1.089 454 I CA -0.915 60.613 61.300 0.380 0.000 1.041 454 I CB 2.364 40.534 38.000 0.284 0.000 1.235 454 I HN 0.566 nan 8.210 nan 0.000 0.423 455 R N 4.664 125.185 120.500 0.034 0.000 2.668 455 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 455 R C -3.037 173.104 176.300 -0.265 0.000 1.019 455 R CA -1.613 54.308 56.100 -0.299 0.000 0.894 455 R CB 2.804 32.532 30.300 -0.953 0.000 1.228 455 R HN 0.396 nan 8.270 nan 0.000 0.460 456 P HA -0.046 nan 4.420 nan 0.000 0.262 456 P C -1.186 175.656 177.300 -0.763 0.000 1.182 456 P CA 0.232 63.038 63.100 -0.489 0.000 0.761 456 P CB 0.159 31.525 31.700 -0.556 0.000 0.795 457 F N 5.243 124.837 119.950 -0.593 0.000 2.421 457 F HA 0.432 4.959 4.527 -0.000 0.000 0.358 457 F C -0.768 174.742 175.800 -0.483 0.000 1.115 457 F CA -0.370 57.364 58.000 -0.444 0.000 1.160 457 F CB -0.117 38.794 39.000 -0.148 0.000 1.123 457 F HN 0.129 nan 8.300 nan 0.000 0.508 458 F N 5.879 125.432 119.950 -0.662 0.000 2.450 458 F HA 0.575 5.102 4.527 -0.000 0.000 0.332 458 F C -1.523 173.815 175.800 -0.770 0.000 1.093 458 F CA -2.431 55.258 58.000 -0.519 0.000 1.003 458 F CB -0.092 38.717 39.000 -0.318 0.000 1.151 458 F HN 0.412 nan 8.300 nan 0.000 0.474 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.977 63.100 -0.205 0.000 0.800 459 P CB 0.000 31.672 31.700 -0.046 0.000 0.726