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 3ly2_1_E DATA FIRST_RESID 157 DATA SEQUENCE GVNTENEDHL AKELEDLNKW GLNIFNVAGY SHNRPLTCIM YAIFQERDLL DATA SEQUENCE KTFRISSDTF ITYMMTLEDH YHSDVAYHNS LHAADVAQST HVLLSTPALD DATA SEQUENCE AVFTDLEILA AIFAAAIHDV DHPGVSNQFL INTNSELALM YNDESVLENH DATA SEQUENCE HLAVGFKLLQ EEHCDIFMNL TKKQRQTLRK MVIDMVLATD MSKHMSLLAD DATA SEQUENCE LKTMVETKKV TSSGVLLLDN YTDRIQVLRN MVHCADLSNP TKSLELYRQW DATA SEQUENCE TDRIMEEFFQ QGDKERERGM EISPMCDKHT ASVEKSQVGF IDYIVHPLWE DATA SEQUENCE TWADLVQPDA QDILDTLEDN RNWYQSMIP 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 157 G HA2 0.000 nan 3.960 nan 0.000 0.244 157 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 157 G C 0.000 174.889 174.900 -0.018 0.000 0.946 157 G CA 0.000 45.139 45.100 0.064 0.000 0.502 158 V N 0.205 120.144 119.914 0.040 0.000 3.216 158 V HA 0.554 4.675 4.120 0.001 0.000 0.273 158 V C -1.388 174.754 176.094 0.081 0.000 1.664 158 V CA -1.087 61.237 62.300 0.040 0.000 1.021 158 V CB 1.929 33.786 31.823 0.057 0.000 1.250 158 V HN 0.500 nan 8.190 nan 0.000 0.463 159 N N 2.455 121.214 118.700 0.097 0.000 2.492 159 N HA 0.428 5.168 4.740 0.001 0.000 0.260 159 N C -0.600 175.080 175.510 0.282 0.000 1.215 159 N CA 1.264 54.404 53.050 0.149 0.000 0.923 159 N CB 1.269 39.809 38.487 0.089 0.000 1.092 159 N HN 1.076 nan 8.380 nan 0.000 0.448 160 T N 0.253 114.941 114.554 0.224 0.000 2.827 160 T HA 0.477 4.827 4.350 0.001 0.000 0.328 160 T C 0.089 174.857 174.700 0.114 0.000 1.598 160 T CA 0.265 62.448 62.100 0.138 0.000 1.043 160 T CB 0.865 69.780 68.868 0.078 0.000 1.447 160 T HN 0.553 nan 8.240 nan 0.000 0.491 161 E N 1.451 121.690 120.200 0.065 0.000 2.391 161 E HA 0.189 4.540 4.350 0.001 0.000 0.206 161 E C 0.757 177.384 176.600 0.046 0.000 0.851 161 E CA 0.594 57.036 56.400 0.069 0.000 1.059 161 E CB -0.277 29.475 29.700 0.087 0.000 1.065 161 E HN 0.797 nan 8.360 nan 0.000 0.512 162 N N 0.889 119.618 118.700 0.047 0.000 2.575 162 N HA 0.123 4.864 4.740 0.001 0.000 0.275 162 N C 0.775 176.281 175.510 -0.007 0.000 1.202 162 N CA 0.384 53.476 53.050 0.070 0.000 0.945 162 N CB 0.771 39.340 38.487 0.137 0.000 1.247 162 N HN 0.525 nan 8.380 nan 0.000 0.510 163 E N 0.976 121.167 120.200 -0.014 0.000 2.208 163 E HA -0.334 4.017 4.350 0.001 0.000 0.202 163 E C 0.262 176.801 176.600 -0.101 0.000 1.014 163 E CA 1.610 57.992 56.400 -0.030 0.000 0.819 163 E CB 0.064 29.760 29.700 -0.007 0.000 0.735 163 E HN 0.360 nan 8.360 nan 0.000 0.469 164 D N -0.384 119.904 120.400 -0.187 0.000 2.097 164 D HA -0.166 4.475 4.640 0.001 0.000 0.195 164 D C 1.873 177.957 176.300 -0.360 0.000 0.989 164 D CA 1.320 55.149 54.000 -0.285 0.000 0.827 164 D CB -0.322 40.243 40.800 -0.391 0.000 0.966 164 D HN 0.385 nan 8.370 nan 0.000 0.456 165 H N -0.314 118.540 119.070 -0.361 0.000 2.353 165 H HA -0.076 4.481 4.556 0.001 0.000 0.300 165 H C 2.193 177.286 175.328 -0.391 0.000 1.090 165 H CA 0.750 56.464 56.048 -0.556 0.000 1.327 165 H CB -0.485 28.474 29.762 -1.337 0.000 1.383 165 H HN 0.126 nan 8.280 nan 0.000 0.508 166 L N 1.392 122.499 121.223 -0.193 0.000 2.083 166 L HA -0.067 4.274 4.340 0.001 0.000 0.209 166 L C 2.503 179.396 176.870 0.037 0.000 1.083 166 L CA 1.790 56.663 54.840 0.055 0.000 0.752 166 L CB -0.914 41.205 42.059 0.101 0.000 0.899 166 L HN 0.162 nan 8.230 nan 0.000 0.433 167 A N -0.656 122.153 122.820 -0.019 0.000 1.930 167 A HA -0.237 4.083 4.320 0.001 0.000 0.217 167 A C 2.477 180.059 177.584 -0.003 0.000 1.175 167 A CA 1.866 53.897 52.037 -0.011 0.000 0.627 167 A CB -0.557 18.421 19.000 -0.036 0.000 0.815 167 A HN 0.527 nan 8.150 nan 0.000 0.443 168 K N -0.727 119.662 120.400 -0.019 0.000 2.116 168 K HA -0.128 4.193 4.320 0.001 0.000 0.203 168 K C 1.932 178.559 176.600 0.044 0.000 1.052 168 K CA 1.314 57.603 56.287 0.003 0.000 0.952 168 K CB -0.062 32.431 32.500 -0.013 0.000 0.729 168 K HN 0.305 nan 8.250 nan 0.000 0.446 169 E N 1.080 121.327 120.200 0.077 0.000 2.110 169 E HA -0.112 4.239 4.350 0.001 0.000 0.193 169 E C 1.599 178.250 176.600 0.086 0.000 0.988 169 E CA 1.084 57.553 56.400 0.116 0.000 0.804 169 E CB -0.083 29.740 29.700 0.205 0.000 0.745 169 E HN 0.318 nan 8.360 nan 0.000 0.458 170 L N 0.479 121.746 121.223 0.073 0.000 2.622 170 L HA -0.012 4.329 4.340 0.001 0.000 0.233 170 L C 1.730 178.632 176.870 0.054 0.000 1.156 170 L CA 0.447 55.324 54.840 0.062 0.000 0.866 170 L CB -0.216 41.875 42.059 0.053 0.000 0.980 170 L HN 0.145 nan 8.230 nan 0.000 0.448 171 E N 0.065 120.294 120.200 0.049 0.000 2.274 171 E HA -0.153 4.198 4.350 0.001 0.000 0.194 171 E C 0.606 177.240 176.600 0.057 0.000 0.996 171 E CA 0.656 57.083 56.400 0.044 0.000 0.840 171 E CB 0.167 29.888 29.700 0.034 0.000 0.772 171 E HN 0.464 nan 8.360 nan 0.000 0.491 172 D N 0.422 120.861 120.400 0.066 0.000 2.358 172 D HA -0.014 4.627 4.640 0.001 0.000 0.224 172 D C 1.512 177.869 176.300 0.095 0.000 1.123 172 D CA -0.040 54.005 54.000 0.076 0.000 0.833 172 D CB 0.362 41.205 40.800 0.072 0.000 0.946 172 D HN 0.088 nan 8.370 nan 0.000 0.505 173 L N 1.292 122.576 121.223 0.102 0.000 2.089 173 L HA -0.209 4.132 4.340 0.001 0.000 0.213 173 L C 1.064 178.068 176.870 0.222 0.000 1.079 173 L CA 1.691 56.617 54.840 0.143 0.000 0.758 173 L CB -0.244 41.889 42.059 0.123 0.000 0.891 173 L HN -0.042 nan 8.230 nan 0.000 0.433 174 N N -0.557 118.247 118.700 0.173 0.000 2.268 174 N HA 0.090 4.830 4.740 0.001 0.000 0.204 174 N C -0.329 175.241 175.510 0.101 0.000 1.124 174 N CA 0.241 53.361 53.050 0.117 0.000 0.838 174 N CB 0.177 38.715 38.487 0.084 0.000 0.994 174 N HN 0.439 nan 8.380 nan 0.000 0.489 175 K N -0.856 119.623 120.400 0.133 0.000 2.208 175 K HA 0.190 4.511 4.320 0.001 0.000 0.247 175 K C 0.256 176.996 176.600 0.234 0.000 0.953 175 K CA -0.814 55.571 56.287 0.163 0.000 0.837 175 K CB 1.941 34.516 32.500 0.126 0.000 1.131 175 K HN 0.021 nan 8.250 nan 0.000 0.431 176 W N 1.901 123.212 121.300 0.018 0.000 2.425 176 W HA -0.079 4.582 4.660 0.001 0.000 0.277 176 W C 1.012 177.546 176.519 0.025 0.000 1.231 176 W CA 1.446 58.798 57.345 0.012 0.000 1.248 176 W CB 0.333 29.785 29.460 -0.013 0.000 1.117 176 W HN 0.887 nan 8.180 nan 0.000 0.568 177 G N 1.090 110.006 108.800 0.193 0.000 2.956 177 G HA2 -0.040 3.921 3.960 0.001 0.000 0.207 177 G HA3 -0.040 3.921 3.960 0.001 0.000 0.207 177 G C 0.383 175.314 174.900 0.051 0.000 1.162 177 G CA -0.440 44.719 45.100 0.097 0.000 0.796 177 G HN 0.119 nan 8.290 nan 0.000 0.527 178 L N 0.500 121.744 121.223 0.035 0.000 2.506 178 L HA 0.160 4.501 4.340 0.001 0.000 0.281 178 L C -0.021 176.857 176.870 0.013 0.000 1.228 178 L CA -0.270 54.588 54.840 0.029 0.000 0.850 178 L CB 0.659 42.734 42.059 0.026 0.000 1.110 178 L HN 0.013 nan 8.230 nan 0.000 0.496 179 N N 4.416 123.134 118.700 0.030 0.000 2.621 179 N HA 0.064 4.805 4.740 0.001 0.000 0.237 179 N C 0.617 176.120 175.510 -0.013 0.000 0.997 179 N CA -0.324 52.751 53.050 0.040 0.000 0.918 179 N CB 0.976 39.503 38.487 0.067 0.000 1.122 179 N HN 0.749 nan 8.380 nan 0.000 0.510 180 I N 3.416 123.918 120.570 -0.113 0.000 2.567 180 I HA -0.079 4.092 4.170 0.001 0.000 0.257 180 I C 1.090 177.024 176.117 -0.305 0.000 1.184 180 I CA 1.082 62.255 61.300 -0.212 0.000 1.451 180 I CB -0.176 37.669 38.000 -0.258 0.000 1.089 180 I HN 0.397 nan 8.210 nan 0.000 0.441 181 F N 0.685 120.536 119.950 -0.165 0.000 2.134 181 F HA -0.193 4.334 4.527 0.001 0.000 0.299 181 F C 2.324 177.985 175.800 -0.232 0.000 1.097 181 F CA 1.367 59.229 58.000 -0.230 0.000 1.264 181 F CB -0.972 37.853 39.000 -0.292 0.000 1.001 181 F HN 0.166 nan 8.300 nan 0.000 0.479 182 N N 0.175 118.849 118.700 -0.043 0.000 2.270 182 N HA -0.093 4.648 4.740 0.001 0.000 0.181 182 N C 2.110 177.481 175.510 -0.232 0.000 1.016 182 N CA 1.080 53.990 53.050 -0.233 0.000 0.870 182 N CB -0.692 37.741 38.487 -0.091 0.000 0.979 182 N HN 0.124 nan 8.380 nan 0.000 0.431 183 V N 1.827 121.706 119.914 -0.059 0.000 2.332 183 V HA -0.209 3.911 4.120 0.001 0.000 0.248 183 V C 2.493 178.560 176.094 -0.046 0.000 1.055 183 V CA 1.881 64.186 62.300 0.008 0.000 1.038 183 V CB -1.001 30.820 31.823 -0.002 0.000 0.651 183 V HN 0.287 nan 8.190 nan 0.000 0.450 184 A N 0.530 123.286 122.820 -0.107 0.000 1.930 184 A HA -0.048 4.273 4.320 0.001 0.000 0.217 184 A C 2.412 179.918 177.584 -0.131 0.000 1.175 184 A CA 1.783 53.758 52.037 -0.102 0.000 0.627 184 A CB -1.132 17.799 19.000 -0.115 0.000 0.815 184 A HN 0.533 nan 8.150 nan 0.000 0.443 185 G N -1.739 106.915 108.800 -0.243 0.000 2.432 185 G HA2 -0.124 3.837 3.960 0.001 0.000 0.219 185 G HA3 -0.124 3.837 3.960 0.001 0.000 0.219 185 G C 0.922 175.628 174.900 -0.324 0.000 1.135 185 G CA 0.907 45.797 45.100 -0.350 0.000 0.767 185 G HN 0.550 nan 8.290 nan 0.000 0.550 186 Y N 0.842 121.102 120.300 -0.067 0.000 2.683 186 Y HA 0.361 4.911 4.550 0.001 0.000 0.297 186 Y C 1.343 177.192 175.900 -0.085 0.000 1.147 186 Y CA -0.684 57.371 58.100 -0.075 0.000 1.274 186 Y CB -0.020 38.436 38.460 -0.007 0.000 1.143 186 Y HN 0.222 nan 8.280 nan 0.000 0.527 187 S N -2.956 112.742 115.700 -0.003 0.000 3.093 187 S HA 0.161 4.632 4.470 0.001 0.000 0.251 187 S C -0.389 174.239 174.600 0.047 0.000 0.905 187 S CA -0.505 57.706 58.200 0.019 0.000 1.124 187 S CB -1.041 62.191 63.200 0.054 0.000 1.124 187 S HN 0.542 nan 8.310 nan 0.000 0.574 188 H N 1.615 120.701 119.070 0.027 0.000 2.741 188 H HA -0.172 4.385 4.556 0.001 0.000 0.305 188 H C 0.360 175.683 175.328 -0.010 0.000 1.169 188 H CA 0.815 56.868 56.048 0.008 0.000 1.144 188 H CB -1.892 27.876 29.762 0.011 0.000 1.397 188 H HN 0.687 nan 8.280 nan 0.000 0.409 189 N N 0.099 118.824 118.700 0.041 0.000 2.727 189 N HA -0.191 4.550 4.740 0.001 0.000 0.251 189 N C -0.910 174.602 175.510 0.002 0.000 1.040 189 N CA 0.972 54.025 53.050 0.005 0.000 0.712 189 N CB -0.142 38.351 38.487 0.010 0.000 0.912 189 N HN 0.467 nan 8.380 nan 0.000 0.545 190 R N -0.062 120.440 120.500 0.004 0.000 2.881 190 R HA 0.250 4.591 4.340 0.001 0.000 0.331 190 R C -1.860 174.424 176.300 -0.026 0.000 1.207 190 R CA -1.034 55.060 56.100 -0.011 0.000 1.265 190 R CB 0.738 31.047 30.300 0.013 0.000 1.351 190 R HN 0.330 nan 8.270 nan 0.000 0.613 191 P HA -0.149 nan 4.420 nan 0.000 0.220 191 P C 1.302 178.561 177.300 -0.069 0.000 1.148 191 P CA 0.567 63.628 63.100 -0.065 0.000 0.803 191 P CB 0.490 32.123 31.700 -0.111 0.000 0.782 192 L N 0.263 121.422 121.223 -0.107 0.000 2.023 192 L HA -0.042 4.299 4.340 0.001 0.000 0.205 192 L C 2.333 179.169 176.870 -0.056 0.000 1.073 192 L CA 2.281 57.048 54.840 -0.120 0.000 0.745 192 L CB -1.680 40.254 42.059 -0.209 0.000 0.900 192 L HN -0.106 nan 8.230 nan 0.000 0.435 193 T N -1.258 113.259 114.554 -0.061 0.000 2.708 193 T HA -0.250 4.101 4.350 0.001 0.000 0.266 193 T C 2.046 176.792 174.700 0.076 0.000 1.037 193 T CA 1.536 63.612 62.100 -0.041 0.000 1.146 193 T CB -0.893 67.930 68.868 -0.075 0.000 0.865 193 T HN 0.609 nan 8.240 nan 0.000 0.435 194 C N 0.913 120.255 119.300 0.070 0.000 2.442 194 C HA -0.041 4.420 4.460 0.001 0.000 0.279 194 C C 2.549 177.631 174.990 0.153 0.000 1.237 194 C CA 0.489 59.584 59.018 0.129 0.000 1.722 194 C CB -1.307 26.484 27.740 0.086 0.000 2.056 194 C HN 0.528 nan 8.230 nan 0.000 0.469 195 I N 0.623 121.247 120.570 0.089 0.000 2.394 195 I HA -0.124 4.047 4.170 0.001 0.000 0.251 195 I C 2.322 178.516 176.117 0.130 0.000 1.136 195 I CA 1.660 63.007 61.300 0.078 0.000 1.425 195 I CB -0.350 37.664 38.000 0.023 0.000 1.079 195 I HN 0.309 nan 8.210 nan 0.000 0.425 196 M N -1.296 118.414 119.600 0.183 0.000 2.200 196 M HA -0.200 4.280 4.480 0.001 0.000 0.265 196 M C 2.269 178.855 176.300 0.476 0.000 1.066 196 M CA 1.531 57.023 55.300 0.319 0.000 1.127 196 M CB -1.251 31.505 32.600 0.260 0.000 1.379 196 M HN 0.316 nan 8.290 nan 0.000 0.420 197 Y N 1.141 121.627 120.300 0.310 0.000 2.293 197 Y HA -0.073 4.478 4.550 0.001 0.000 0.291 197 Y C 2.280 178.249 175.900 0.115 0.000 1.137 197 Y CA 1.328 59.582 58.100 0.257 0.000 1.202 197 Y CB -0.453 38.144 38.460 0.228 0.000 0.990 197 Y HN 0.182 nan 8.280 nan 0.000 0.537 198 A N -0.012 122.862 122.820 0.091 0.000 1.897 198 A HA -0.076 4.245 4.320 0.001 0.000 0.215 198 A C 2.320 179.859 177.584 -0.075 0.000 1.181 198 A CA 1.532 53.536 52.037 -0.055 0.000 0.620 198 A CB -0.936 18.068 19.000 0.006 0.000 0.821 198 A HN 0.464 nan 8.150 nan 0.000 0.443 199 I N -1.716 118.835 120.570 -0.032 0.000 2.226 199 I HA -0.232 3.939 4.170 0.001 0.000 0.245 199 I C 2.190 178.246 176.117 -0.102 0.000 1.100 199 I CA 1.249 62.428 61.300 -0.201 0.000 1.374 199 I CB -0.324 37.573 38.000 -0.171 0.000 1.057 199 I HN 0.271 nan 8.210 nan 0.000 0.413 200 F N 1.063 120.909 119.950 -0.173 0.000 2.186 200 F HA -0.200 4.327 4.527 0.001 0.000 0.299 200 F C 2.670 178.336 175.800 -0.223 0.000 1.090 200 F CA 1.430 59.301 58.000 -0.215 0.000 1.307 200 F CB -0.529 38.194 39.000 -0.463 0.000 1.019 200 F HN 0.082 nan 8.300 nan 0.000 0.489 201 Q N -0.547 119.179 119.800 -0.123 0.000 2.083 201 Q HA -0.213 4.128 4.340 0.001 0.000 0.198 201 Q C 2.109 178.041 176.000 -0.113 0.000 0.969 201 Q CA 1.458 57.161 55.803 -0.168 0.000 0.838 201 Q CB -0.238 28.326 28.738 -0.290 0.000 0.900 201 Q HN 0.292 nan 8.270 nan 0.000 0.436 202 E N 1.323 121.461 120.200 -0.104 0.000 2.118 202 E HA -0.185 4.166 4.350 0.001 0.000 0.195 202 E C 1.298 177.880 176.600 -0.032 0.000 0.992 202 E CA 1.389 57.758 56.400 -0.052 0.000 0.804 202 E CB 0.086 29.766 29.700 -0.034 0.000 0.741 202 E HN 0.138 nan 8.360 nan 0.000 0.458 203 R N -0.120 120.338 120.500 -0.070 0.000 2.317 203 R HA 0.065 4.405 4.340 0.001 0.000 0.208 203 R C 0.026 176.277 176.300 -0.082 0.000 0.914 203 R CA 0.612 56.677 56.100 -0.058 0.000 1.060 203 R CB 0.135 30.382 30.300 -0.088 0.000 1.015 203 R HN 0.118 nan 8.270 nan 0.000 0.498 204 D N 0.287 120.636 120.400 -0.085 0.000 2.837 204 D HA -0.188 4.453 4.640 0.001 0.000 0.230 204 D C 0.463 176.715 176.300 -0.081 0.000 1.152 204 D CA 0.472 54.428 54.000 -0.074 0.000 0.736 204 D CB -0.977 39.785 40.800 -0.062 0.000 1.084 204 D HN 0.265 nan 8.370 nan 0.000 0.429 205 L N -0.516 120.644 121.223 -0.105 0.000 2.156 205 L HA -0.065 4.276 4.340 0.001 0.000 0.208 205 L C 2.555 179.506 176.870 0.136 0.000 1.095 205 L CA 0.523 55.337 54.840 -0.044 0.000 0.770 205 L CB -0.266 41.547 42.059 -0.411 0.000 0.914 205 L HN 0.268 nan 8.230 nan 0.000 0.439 206 L N -0.503 120.789 121.223 0.115 0.000 2.017 206 L HA -0.211 4.130 4.340 0.001 0.000 0.208 206 L C 2.743 179.665 176.870 0.086 0.000 1.073 206 L CA 1.187 56.103 54.840 0.126 0.000 0.745 206 L CB -0.589 41.501 42.059 0.052 0.000 0.894 206 L HN 0.222 nan 8.230 nan 0.000 0.432 207 K N -0.252 120.160 120.400 0.020 0.000 2.031 207 K HA -0.059 4.261 4.320 0.001 0.000 0.205 207 K C 2.134 178.695 176.600 -0.064 0.000 1.049 207 K CA 1.580 57.860 56.287 -0.011 0.000 0.939 207 K CB -0.797 31.684 32.500 -0.031 0.000 0.717 207 K HN 0.249 nan 8.250 nan 0.000 0.438 208 T N 0.872 115.334 114.554 -0.153 0.000 2.737 208 T HA -0.135 4.215 4.350 0.001 0.000 0.269 208 T C 1.085 175.464 174.700 -0.535 0.000 1.040 208 T CA 1.338 63.205 62.100 -0.389 0.000 1.142 208 T CB -0.179 68.341 68.868 -0.580 0.000 0.861 208 T HN 0.072 nan 8.240 nan 0.000 0.456 209 F N 0.484 120.461 119.950 0.046 0.000 2.668 209 F HA 0.437 4.965 4.527 0.001 0.000 0.301 209 F C 0.644 176.488 175.800 0.074 0.000 1.106 209 F CA -0.968 57.074 58.000 0.070 0.000 1.289 209 F CB -0.184 38.885 39.000 0.115 0.000 1.006 209 F HN -0.161 nan 8.300 nan 0.000 0.535 210 R N 1.341 121.932 120.500 0.151 0.000 3.127 210 R HA -0.185 4.155 4.340 0.001 0.000 0.247 210 R C -0.935 175.445 176.300 0.134 0.000 0.896 210 R CA 0.425 56.595 56.100 0.116 0.000 0.624 210 R CB -2.129 28.227 30.300 0.094 0.000 1.154 210 R HN 0.316 nan 8.270 nan 0.000 0.474 211 I N 1.027 121.683 120.570 0.143 0.000 2.382 211 I HA 0.134 4.305 4.170 0.001 0.000 0.286 211 I C 0.922 177.100 176.117 0.103 0.000 1.002 211 I CA -0.619 60.757 61.300 0.126 0.000 1.135 211 I CB 1.878 39.985 38.000 0.177 0.000 1.288 211 I HN 0.254 nan 8.210 nan 0.000 0.448 212 S N 3.392 119.138 115.700 0.077 0.000 2.585 212 S HA 0.169 4.640 4.470 0.001 0.000 0.273 212 S C 1.077 175.742 174.600 0.109 0.000 1.339 212 S CA -0.575 57.676 58.200 0.085 0.000 1.028 212 S CB 1.503 64.750 63.200 0.079 0.000 0.906 212 S HN 0.611 nan 8.310 nan 0.000 0.528 213 S N 1.130 116.909 115.700 0.132 0.000 2.399 213 S HA -0.142 4.329 4.470 0.001 0.000 0.231 213 S C 1.561 176.208 174.600 0.078 0.000 1.022 213 S CA 1.239 59.534 58.200 0.158 0.000 0.983 213 S CB -0.617 62.688 63.200 0.175 0.000 0.803 213 S HN 0.883 nan 8.310 nan 0.000 0.480 214 D N 1.339 121.780 120.400 0.069 0.000 2.106 214 D HA -0.122 4.519 4.640 0.001 0.000 0.191 214 D C 1.881 178.164 176.300 -0.029 0.000 0.997 214 D CA 1.664 55.705 54.000 0.068 0.000 0.834 214 D CB -0.322 40.589 40.800 0.184 0.000 0.956 214 D HN 0.329 nan 8.370 nan 0.000 0.448 215 T N 0.086 114.540 114.554 -0.166 0.000 2.737 215 T HA -0.136 4.215 4.350 0.001 0.000 0.265 215 T C 1.758 176.388 174.700 -0.118 0.000 1.038 215 T CA 0.902 62.805 62.100 -0.328 0.000 1.144 215 T CB -0.621 68.036 68.868 -0.352 0.000 0.866 215 T HN 0.150 nan 8.240 nan 0.000 0.434 216 F N 1.987 121.843 119.950 -0.157 0.000 2.069 216 F HA -0.116 4.412 4.527 0.001 0.000 0.298 216 F C 2.015 177.739 175.800 -0.127 0.000 1.113 216 F CA 1.092 59.004 58.000 -0.146 0.000 1.214 216 F CB -0.358 38.568 39.000 -0.124 0.000 0.978 216 F HN 0.015 nan 8.300 nan 0.000 0.474 217 I N -0.187 120.322 120.570 -0.102 0.000 2.286 217 I HA -0.256 3.915 4.170 0.001 0.000 0.248 217 I C 2.288 178.289 176.117 -0.193 0.000 1.115 217 I CA 1.648 62.820 61.300 -0.214 0.000 1.392 217 I CB -1.954 35.924 38.000 -0.204 0.000 1.065 217 I HN 0.187 nan 8.210 nan 0.000 0.418 218 T N 0.435 114.916 114.554 -0.122 0.000 2.708 218 T HA -0.231 4.120 4.350 0.001 0.000 0.266 218 T C 1.856 176.487 174.700 -0.115 0.000 1.037 218 T CA 1.503 63.555 62.100 -0.081 0.000 1.146 218 T CB -0.522 68.339 68.868 -0.012 0.000 0.865 218 T HN 0.308 nan 8.240 nan 0.000 0.435 219 Y N 1.752 121.894 120.300 -0.262 0.000 2.089 219 Y HA -0.163 4.388 4.550 0.001 0.000 0.282 219 Y C 2.324 178.044 175.900 -0.299 0.000 1.139 219 Y CA 1.353 59.284 58.100 -0.282 0.000 1.123 219 Y CB -0.409 37.832 38.460 -0.364 0.000 0.980 219 Y HN -0.002 nan 8.280 nan 0.000 0.493 220 M N -0.205 119.111 119.600 -0.473 0.000 2.144 220 M HA -0.295 4.186 4.480 0.001 0.000 0.260 220 M C 2.228 178.318 176.300 -0.350 0.000 1.067 220 M CA 1.782 56.785 55.300 -0.495 0.000 1.095 220 M CB -1.178 31.100 32.600 -0.538 0.000 1.365 220 M HN 0.481 nan 8.290 nan 0.000 0.406 221 M N -1.119 118.322 119.600 -0.265 0.000 2.175 221 M HA -0.143 4.337 4.480 0.001 0.000 0.264 221 M C 1.962 178.179 176.300 -0.138 0.000 1.063 221 M CA 1.434 56.637 55.300 -0.162 0.000 1.119 221 M CB -0.582 31.949 32.600 -0.116 0.000 1.377 221 M HN 0.259 nan 8.290 nan 0.000 0.415 222 T N 1.089 115.524 114.554 -0.198 0.000 2.770 222 T HA -0.107 4.244 4.350 0.001 0.000 0.263 222 T C 1.685 176.305 174.700 -0.134 0.000 1.039 222 T CA 1.019 63.041 62.100 -0.130 0.000 1.142 222 T CB -0.292 68.462 68.868 -0.190 0.000 0.868 222 T HN 0.232 nan 8.240 nan 0.000 0.435 223 L N 1.604 122.572 121.223 -0.424 0.000 1.989 223 L HA -0.068 4.273 4.340 0.001 0.000 0.211 223 L C 2.464 179.337 176.870 0.006 0.000 1.071 223 L CA 2.062 56.689 54.840 -0.355 0.000 0.749 223 L CB -0.684 41.017 42.059 -0.597 0.000 0.890 223 L HN 0.279 nan 8.230 nan 0.000 0.431 224 E N -1.003 119.182 120.200 -0.025 0.000 2.160 224 E HA -0.264 4.086 4.350 0.001 0.000 0.195 224 E C 1.616 178.296 176.600 0.133 0.000 0.991 224 E CA 1.450 57.891 56.400 0.068 0.000 0.810 224 E CB -0.097 29.568 29.700 -0.058 0.000 0.742 224 E HN 0.542 nan 8.360 nan 0.000 0.466 225 D N -0.710 119.742 120.400 0.086 0.000 2.269 225 D HA -0.093 4.548 4.640 0.001 0.000 0.208 225 D C 0.833 177.154 176.300 0.034 0.000 0.963 225 D CA 0.810 54.842 54.000 0.054 0.000 0.864 225 D CB -0.044 40.766 40.800 0.016 0.000 0.936 225 D HN 0.342 nan 8.370 nan 0.000 0.505 226 H N -1.693 117.396 119.070 0.032 0.000 2.533 226 H HA 0.138 4.695 4.556 0.001 0.000 0.271 226 H C -0.443 174.914 175.328 0.048 0.000 1.000 226 H CA 0.031 56.091 56.048 0.021 0.000 1.149 226 H CB -0.157 29.562 29.762 -0.071 0.000 1.375 226 H HN 0.090 nan 8.280 nan 0.000 0.582 227 Y N 0.636 121.021 120.300 0.142 0.000 2.320 227 Y HA 0.153 4.704 4.550 0.001 0.000 0.334 227 Y C 0.426 176.459 175.900 0.222 0.000 1.055 227 Y CA -0.603 57.573 58.100 0.127 0.000 1.143 227 Y CB 0.554 39.031 38.460 0.029 0.000 1.193 227 Y HN 0.251 nan 8.280 nan 0.000 0.477 228 H N 1.635 120.804 119.070 0.164 0.000 2.878 228 H HA 0.046 4.602 4.556 0.001 0.000 0.290 228 H C 0.953 176.344 175.328 0.104 0.000 1.065 228 H CA 0.129 56.239 56.048 0.104 0.000 1.477 228 H CB 1.026 30.846 29.762 0.096 0.000 1.484 228 H HN 0.810 nan 8.280 nan 0.000 0.504 229 S N 2.006 117.810 115.700 0.174 0.000 2.447 229 S HA -0.181 4.290 4.470 0.001 0.000 0.233 229 S C 1.361 176.020 174.600 0.100 0.000 1.006 229 S CA 1.026 59.291 58.200 0.109 0.000 0.957 229 S CB 0.016 63.251 63.200 0.059 0.000 0.773 229 S HN 0.769 nan 8.310 nan 0.000 0.507 230 D N 1.172 121.638 120.400 0.110 0.000 2.349 230 D HA 0.056 4.697 4.640 0.001 0.000 0.224 230 D C 0.189 176.558 176.300 0.116 0.000 1.029 230 D CA -0.082 53.973 54.000 0.092 0.000 0.879 230 D CB -0.409 40.432 40.800 0.068 0.000 0.906 230 D HN 0.322 nan 8.370 nan 0.000 0.528 231 V N 1.288 121.293 119.914 0.152 0.000 2.406 231 V HA 0.389 4.510 4.120 0.001 0.000 0.272 231 V C 1.582 177.748 176.094 0.119 0.000 1.043 231 V CA -0.167 62.222 62.300 0.147 0.000 0.915 231 V CB 0.905 32.831 31.823 0.172 0.000 0.988 231 V HN 0.218 nan 8.190 nan 0.000 0.466 232 A N 4.557 127.442 122.820 0.109 0.000 1.908 232 A HA -0.219 4.102 4.320 0.001 0.000 0.218 232 A C 1.824 179.481 177.584 0.121 0.000 1.181 232 A CA 2.274 54.370 52.037 0.098 0.000 0.627 232 A CB -0.400 18.647 19.000 0.078 0.000 0.818 232 A HN 0.938 nan 8.150 nan 0.000 0.445 233 Y N -1.303 118.974 120.300 -0.039 0.000 2.472 233 Y HA 0.201 4.752 4.550 0.001 0.000 0.288 233 Y C 0.906 176.661 175.900 -0.240 0.000 1.154 233 Y CA 0.526 58.537 58.100 -0.148 0.000 1.238 233 Y CB 0.226 38.478 38.460 -0.346 0.000 1.287 233 Y HN 0.370 nan 8.280 nan 0.000 0.524 234 H N 2.053 121.116 119.070 -0.012 0.000 3.268 234 H HA 0.177 4.733 4.556 0.001 0.000 0.213 234 H C -0.766 174.585 175.328 0.039 0.000 1.858 234 H CA -0.084 55.894 56.048 -0.117 0.000 1.386 234 H CB -1.103 28.388 29.762 -0.452 0.000 1.734 234 H HN 0.412 nan 8.280 nan 0.000 0.612 235 N N -1.781 116.964 118.700 0.075 0.000 2.741 235 N HA 0.107 4.848 4.740 0.001 0.000 0.310 235 N C 1.120 176.545 175.510 -0.143 0.000 1.295 235 N CA -0.382 52.736 53.050 0.114 0.000 0.893 235 N CB 0.529 39.056 38.487 0.065 0.000 1.247 235 N HN 0.047 nan 8.380 nan 0.000 0.596 236 S N -0.931 114.608 115.700 -0.267 0.000 2.440 236 S HA -0.172 4.299 4.470 0.001 0.000 0.238 236 S C 1.501 175.858 174.600 -0.406 0.000 1.010 236 S CA 0.624 58.455 58.200 -0.614 0.000 0.972 236 S CB -0.541 62.442 63.200 -0.361 0.000 0.774 236 S HN 0.498 nan 8.310 nan 0.000 0.501 237 L N 1.599 122.687 121.223 -0.225 0.000 2.093 237 L HA 0.008 4.349 4.340 0.001 0.000 0.208 237 L C 2.442 179.237 176.870 -0.123 0.000 1.085 237 L CA 2.155 56.897 54.840 -0.163 0.000 0.755 237 L CB -0.955 41.035 42.059 -0.115 0.000 0.904 237 L HN 0.546 nan 8.230 nan 0.000 0.435 238 H N -0.650 118.242 119.070 -0.297 0.000 2.389 238 H HA 0.010 4.567 4.556 0.001 0.000 0.299 238 H C 2.003 177.122 175.328 -0.348 0.000 1.081 238 H CA 1.511 57.264 56.048 -0.492 0.000 1.345 238 H CB -0.077 29.252 29.762 -0.722 0.000 1.393 238 H HN 0.352 nan 8.280 nan 0.000 0.520 239 A N 1.065 123.567 122.820 -0.530 0.000 1.873 239 A HA -0.019 4.302 4.320 0.001 0.000 0.215 239 A C 2.659 180.030 177.584 -0.356 0.000 1.186 239 A CA 1.745 53.492 52.037 -0.483 0.000 0.616 239 A CB -1.405 17.158 19.000 -0.729 0.000 0.823 239 A HN 0.617 nan 8.150 nan 0.000 0.442 240 A N 0.037 122.664 122.820 -0.322 0.000 1.908 240 A HA -0.231 4.090 4.320 0.001 0.000 0.218 240 A C 1.843 179.311 177.584 -0.193 0.000 1.181 240 A CA 2.310 54.223 52.037 -0.207 0.000 0.627 240 A CB -0.769 18.125 19.000 -0.177 0.000 0.818 240 A HN 0.571 nan 8.150 nan 0.000 0.445 241 D N -0.512 119.742 120.400 -0.243 0.000 2.097 241 D HA -0.129 4.512 4.640 0.001 0.000 0.195 241 D C 1.765 177.889 176.300 -0.294 0.000 0.989 241 D CA 1.702 55.555 54.000 -0.246 0.000 0.827 241 D CB -0.154 40.476 40.800 -0.282 0.000 0.966 241 D HN 0.141 nan 8.370 nan 0.000 0.456 242 V N 0.619 120.301 119.914 -0.386 0.000 2.407 242 V HA -0.170 3.950 4.120 0.001 0.000 0.248 242 V C 2.536 178.512 176.094 -0.196 0.000 1.055 242 V CA 1.661 63.758 62.300 -0.339 0.000 1.049 242 V CB -0.871 30.662 31.823 -0.482 0.000 0.662 242 V HN 0.353 nan 8.190 nan 0.000 0.455 243 A N -0.799 121.933 122.820 -0.146 0.000 1.877 243 A HA -0.261 4.060 4.320 0.001 0.000 0.216 243 A C 2.266 179.869 177.584 0.031 0.000 1.186 243 A CA 1.860 53.877 52.037 -0.033 0.000 0.620 243 A CB -0.553 18.445 19.000 -0.003 0.000 0.822 243 A HN 0.481 nan 8.150 nan 0.000 0.443 244 Q N 0.280 120.079 119.800 -0.002 0.000 2.084 244 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 244 Q C 2.240 178.286 176.000 0.076 0.000 0.978 244 Q CA 2.056 57.897 55.803 0.064 0.000 0.844 244 Q CB -0.304 28.433 28.738 -0.001 0.000 0.898 244 Q HN 0.589 nan 8.270 nan 0.000 0.426 245 S N -0.019 115.645 115.700 -0.059 0.000 2.402 245 S HA -0.086 4.385 4.470 0.001 0.000 0.229 245 S C 1.924 176.613 174.600 0.150 0.000 1.021 245 S CA 1.495 59.656 58.200 -0.065 0.000 0.974 245 S CB -0.248 62.782 63.200 -0.283 0.000 0.800 245 S HN 0.445 nan 8.310 nan 0.000 0.484 246 T N 0.660 115.261 114.554 0.078 0.000 2.857 246 T HA -0.093 4.258 4.350 0.001 0.000 0.266 246 T C 1.717 176.508 174.700 0.152 0.000 1.048 246 T CA 1.493 63.643 62.100 0.084 0.000 1.139 246 T CB -0.390 68.493 68.868 0.025 0.000 0.874 246 T HN 0.575 nan 8.240 nan 0.000 0.455 247 H N 1.312 120.431 119.070 0.082 0.000 2.352 247 H HA -0.029 4.528 4.556 0.001 0.000 0.299 247 H C 1.952 177.361 175.328 0.135 0.000 1.097 247 H CA 1.497 57.601 56.048 0.094 0.000 1.311 247 H CB -0.677 29.134 29.762 0.082 0.000 1.377 247 H HN 0.140 nan 8.280 nan 0.000 0.504 248 V N 0.549 120.457 119.914 -0.009 0.000 2.358 248 V HA -0.198 3.923 4.120 0.001 0.000 0.246 248 V C 2.811 178.971 176.094 0.111 0.000 1.047 248 V CA 1.675 63.982 62.300 0.011 0.000 1.035 248 V CB -0.652 31.350 31.823 0.299 0.000 0.658 248 V HN 0.379 nan 8.190 nan 0.000 0.452 249 L N -0.688 120.667 121.223 0.219 0.000 2.131 249 L HA -0.178 4.163 4.340 0.001 0.000 0.210 249 L C 2.323 179.331 176.870 0.230 0.000 1.092 249 L CA 1.376 56.354 54.840 0.231 0.000 0.759 249 L CB -0.417 41.752 42.059 0.184 0.000 0.903 249 L HN 0.309 nan 8.230 nan 0.000 0.435 250 L N -1.197 120.125 121.223 0.166 0.000 2.362 250 L HA -0.141 4.200 4.340 0.001 0.000 0.219 250 L C 1.997 178.965 176.870 0.163 0.000 1.134 250 L CA 0.654 55.611 54.840 0.195 0.000 0.807 250 L CB -0.164 41.987 42.059 0.152 0.000 0.927 250 L HN 0.152 nan 8.230 nan 0.000 0.447 251 S N -1.760 113.987 115.700 0.078 0.000 2.577 251 S HA -0.001 4.470 4.470 0.001 0.000 0.219 251 S C 0.856 175.489 174.600 0.055 0.000 0.962 251 S CA -0.060 58.166 58.200 0.043 0.000 0.921 251 S CB -0.055 63.125 63.200 -0.034 0.000 0.789 251 S HN 0.309 nan 8.310 nan 0.000 0.497 252 T N 3.486 118.099 114.554 0.098 0.000 2.908 252 T HA 0.079 4.430 4.350 0.001 0.000 0.301 252 T C -1.661 173.057 174.700 0.029 0.000 1.019 252 T CA -1.307 60.839 62.100 0.076 0.000 1.152 252 T CB 0.643 69.596 68.868 0.142 0.000 0.966 252 T HN 0.016 nan 8.240 nan 0.000 0.540 253 P HA -0.139 nan 4.420 nan 0.000 0.216 253 P C 1.245 178.517 177.300 -0.046 0.000 1.154 253 P CA 1.474 64.561 63.100 -0.022 0.000 0.865 253 P CB -0.016 31.669 31.700 -0.026 0.000 0.789 254 A N -1.383 121.396 122.820 -0.067 0.000 2.125 254 A HA -0.103 4.218 4.320 0.001 0.000 0.219 254 A C 1.789 179.301 177.584 -0.121 0.000 1.156 254 A CA 1.246 53.219 52.037 -0.107 0.000 0.671 254 A CB -1.246 17.661 19.000 -0.156 0.000 0.794 254 A HN 0.201 nan 8.150 nan 0.000 0.459 255 L N -0.268 120.903 121.223 -0.086 0.000 2.910 255 L HA 0.146 4.486 4.340 0.001 0.000 0.252 255 L C 0.205 177.011 176.870 -0.108 0.000 1.195 255 L CA -0.407 54.361 54.840 -0.121 0.000 1.003 255 L CB 0.150 42.204 42.059 -0.007 0.000 1.328 255 L HN 0.302 nan 8.230 nan 0.000 0.540 256 D N 1.944 122.303 120.400 -0.068 0.000 2.487 256 D HA 0.039 4.679 4.640 0.001 0.000 0.243 256 D C 1.010 177.267 176.300 -0.071 0.000 1.154 256 D CA 1.034 55.008 54.000 -0.044 0.000 0.876 256 D CB 1.070 41.851 40.800 -0.033 0.000 1.161 256 D HN 0.282 nan 8.370 nan 0.000 0.478 257 A N 2.815 125.608 122.820 -0.045 0.000 2.847 257 A HA -0.208 4.112 4.320 0.001 0.000 0.263 257 A C 1.364 178.883 177.584 -0.109 0.000 1.391 257 A CA 1.052 53.060 52.037 -0.049 0.000 0.866 257 A CB -1.753 17.223 19.000 -0.040 0.000 1.057 257 A HN 0.471 nan 8.150 nan 0.000 0.673 258 V N -1.912 117.864 119.914 -0.230 0.000 2.725 258 V HA 0.176 4.297 4.120 0.001 0.000 0.247 258 V C 0.962 176.790 176.094 -0.443 0.000 1.058 258 V CA 1.544 63.586 62.300 -0.430 0.000 1.080 258 V CB -0.308 31.068 31.823 -0.745 0.000 0.713 258 V HN 0.529 nan 8.190 nan 0.000 0.465 259 F N 0.737 120.706 119.950 0.033 0.000 2.458 259 F HA 0.528 5.055 4.527 0.001 0.000 0.330 259 F C 0.913 176.745 175.800 0.053 0.000 1.082 259 F CA -1.210 56.819 58.000 0.048 0.000 0.995 259 F CB 0.896 39.931 39.000 0.058 0.000 1.170 259 F HN -0.072 nan 8.300 nan 0.000 0.478 260 T N -2.375 112.346 114.554 0.278 0.000 2.788 260 T HA 0.139 4.490 4.350 0.001 0.000 0.287 260 T C 0.781 175.598 174.700 0.195 0.000 1.007 260 T CA -0.674 61.536 62.100 0.184 0.000 1.005 260 T CB 0.798 69.764 68.868 0.163 0.000 1.012 260 T HN 0.521 nan 8.240 nan 0.000 0.530 261 D N -0.044 120.461 120.400 0.174 0.000 2.178 261 D HA -0.075 4.565 4.640 0.001 0.000 0.201 261 D C 1.917 178.432 176.300 0.358 0.000 0.980 261 D CA 0.704 54.839 54.000 0.224 0.000 0.842 261 D CB -0.163 40.712 40.800 0.124 0.000 0.948 261 D HN 0.399 nan 8.370 nan 0.000 0.472 262 L N 1.495 122.931 121.223 0.355 0.000 2.046 262 L HA -0.155 4.186 4.340 0.001 0.000 0.208 262 L C 1.985 178.891 176.870 0.059 0.000 1.077 262 L CA 1.703 56.654 54.840 0.185 0.000 0.747 262 L CB -0.327 41.813 42.059 0.135 0.000 0.896 262 L HN -0.064 nan 8.230 nan 0.000 0.432 263 E N -0.512 119.749 120.200 0.102 0.000 2.106 263 E HA -0.219 4.131 4.350 0.001 0.000 0.192 263 E C 2.281 178.871 176.600 -0.017 0.000 0.984 263 E CA 1.549 57.972 56.400 0.039 0.000 0.806 263 E CB -0.212 29.540 29.700 0.086 0.000 0.750 263 E HN 0.550 nan 8.360 nan 0.000 0.458 264 I N 0.804 121.404 120.570 0.051 0.000 2.179 264 I HA -0.256 3.915 4.170 0.001 0.000 0.242 264 I C 2.459 178.598 176.117 0.036 0.000 1.088 264 I CA 0.550 61.875 61.300 0.042 0.000 1.357 264 I CB -0.141 37.917 38.000 0.096 0.000 1.051 264 I HN 0.136 nan 8.210 nan 0.000 0.409 265 L N 1.209 122.457 121.223 0.041 0.000 2.012 265 L HA -0.199 4.141 4.340 0.001 0.000 0.210 265 L C 2.563 179.498 176.870 0.108 0.000 1.073 265 L CA 2.252 57.104 54.840 0.020 0.000 0.748 265 L CB -0.853 41.106 42.059 -0.165 0.000 0.891 265 L HN 0.205 nan 8.230 nan 0.000 0.431 266 A N -0.437 122.404 122.820 0.035 0.000 1.883 266 A HA -0.150 4.170 4.320 0.001 0.000 0.217 266 A C 2.470 180.145 177.584 0.152 0.000 1.186 266 A CA 2.204 54.297 52.037 0.094 0.000 0.624 266 A CB -1.342 17.675 19.000 0.028 0.000 0.822 266 A HN 0.612 nan 8.150 nan 0.000 0.444 267 A N -0.219 122.635 122.820 0.058 0.000 1.877 267 A HA -0.100 4.221 4.320 0.001 0.000 0.216 267 A C 2.140 179.775 177.584 0.085 0.000 1.186 267 A CA 1.639 53.692 52.037 0.027 0.000 0.620 267 A CB -0.625 18.334 19.000 -0.068 0.000 0.822 267 A HN 0.514 nan 8.150 nan 0.000 0.443 268 I N -2.063 118.592 120.570 0.142 0.000 2.315 268 I HA -0.175 3.996 4.170 0.001 0.000 0.248 268 I C 2.324 178.609 176.117 0.279 0.000 1.117 268 I CA 1.261 62.680 61.300 0.198 0.000 1.404 268 I CB -0.291 37.846 38.000 0.227 0.000 1.071 268 I HN 0.437 nan 8.210 nan 0.000 0.419 269 F N 1.955 122.035 119.950 0.216 0.000 2.146 269 F HA -0.160 4.367 4.527 0.001 0.000 0.298 269 F C 2.468 178.348 175.800 0.133 0.000 1.096 269 F CA 1.285 59.422 58.000 0.228 0.000 1.275 269 F CB -0.359 38.814 39.000 0.288 0.000 1.008 269 F HN -0.014 nan 8.300 nan 0.000 0.480 270 A N 0.512 123.379 122.820 0.077 0.000 1.902 270 A HA -0.078 4.243 4.320 0.001 0.000 0.217 270 A C 2.425 179.983 177.584 -0.043 0.000 1.181 270 A CA 1.863 53.886 52.037 -0.022 0.000 0.623 270 A CB -1.582 17.465 19.000 0.078 0.000 0.818 270 A HN 0.507 nan 8.150 nan 0.000 0.443 271 A N -0.243 122.561 122.820 -0.027 0.000 1.933 271 A HA 0.181 4.502 4.320 0.001 0.000 0.218 271 A C 2.475 180.066 177.584 0.012 0.000 1.175 271 A CA 1.997 53.993 52.037 -0.068 0.000 0.628 271 A CB -0.924 18.028 19.000 -0.080 0.000 0.814 271 A HN 1.053 nan 8.150 nan 0.000 0.444 272 A N 0.299 123.100 122.820 -0.033 0.000 1.969 272 A HA 0.000 4.321 4.320 0.001 0.000 0.218 272 A C 2.023 179.585 177.584 -0.036 0.000 1.169 272 A CA 1.473 53.480 52.037 -0.050 0.000 0.635 272 A CB -0.627 18.349 19.000 -0.039 0.000 0.810 272 A HN 1.033 nan 8.150 nan 0.000 0.445 273 I N -3.583 116.882 120.570 -0.175 0.000 3.968 273 I HA 0.063 4.234 4.170 0.001 0.000 0.328 273 I C 1.930 177.984 176.117 -0.104 0.000 1.290 273 I CA 0.712 61.908 61.300 -0.174 0.000 1.163 273 I CB -0.548 37.183 38.000 -0.448 0.000 1.024 273 I HN 0.462 nan 8.210 nan 0.000 0.413 274 H N 1.138 120.137 119.070 -0.119 0.000 2.520 274 H HA -0.188 4.369 4.556 0.001 0.000 0.295 274 H C 0.083 175.228 175.328 -0.305 0.000 1.096 274 H CA 1.784 57.772 56.048 -0.101 0.000 1.249 274 H CB -0.292 29.447 29.762 -0.039 0.000 1.365 274 H HN 0.451 nan 8.280 nan 0.000 0.556 275 D N 0.737 120.603 120.400 -0.890 0.000 2.582 275 D HA 0.104 4.745 4.640 0.001 0.000 0.246 275 D C -0.102 175.698 176.300 -0.833 0.000 1.334 275 D CA -0.279 53.035 54.000 -1.144 0.000 0.805 275 D CB 0.823 41.357 40.800 -0.444 0.000 1.087 275 D HN 0.128 nan 8.370 nan 0.000 0.499 276 V N 1.556 120.971 119.914 -0.831 0.000 2.694 276 V HA -0.039 4.082 4.120 0.001 0.000 0.306 276 V C 0.710 176.554 176.094 -0.417 0.000 1.054 276 V CA 0.976 62.598 62.300 -1.130 0.000 1.161 276 V CB 0.695 32.106 31.823 -0.686 0.000 0.916 276 V HN 0.373 nan 8.190 nan 0.000 0.490 277 D N 2.972 123.114 120.400 -0.429 0.000 2.981 277 D HA -0.216 4.425 4.640 0.001 0.000 0.223 277 D C 0.130 176.337 176.300 -0.156 0.000 1.151 277 D CA 1.271 55.206 54.000 -0.108 0.000 0.827 277 D CB -1.504 39.353 40.800 0.096 0.000 1.101 277 D HN 0.897 nan 8.370 nan 0.000 0.426 278 H N -0.004 118.894 119.070 -0.286 0.000 2.886 278 H HA 0.139 4.696 4.556 0.001 0.000 0.329 278 H C -1.451 173.639 175.328 -0.397 0.000 1.044 278 H CA -0.338 55.625 56.048 -0.143 0.000 1.456 278 H CB 1.301 31.022 29.762 -0.067 0.000 1.464 278 H HN 0.128 nan 8.280 nan 0.000 0.573 279 P HA 0.069 nan 4.420 nan 0.000 0.240 279 P C 0.628 178.010 177.300 0.137 0.000 1.190 279 P CA 1.295 64.420 63.100 0.043 0.000 0.781 279 P CB 0.681 32.393 31.700 0.020 0.000 0.931 280 G N -0.373 108.615 108.800 0.314 0.000 2.157 280 G HA2 -0.154 3.807 3.960 0.001 0.000 0.239 280 G HA3 -0.154 3.807 3.960 0.001 0.000 0.239 280 G C 0.033 174.964 174.900 0.051 0.000 0.982 280 G CA 0.044 45.244 45.100 0.168 0.000 0.650 280 G HN 0.541 nan 8.290 nan 0.000 0.527 281 V N -1.537 118.373 119.914 -0.007 0.000 3.001 281 V HA 0.956 5.077 4.120 0.001 0.000 0.314 281 V C 0.653 176.714 176.094 -0.056 0.000 1.099 281 V CA -0.115 62.057 62.300 -0.213 0.000 0.989 281 V CB 1.477 32.887 31.823 -0.688 0.000 1.040 281 V HN 1.335 nan 8.190 nan 0.000 0.434 282 S N 1.455 117.126 115.700 -0.048 0.000 2.634 282 S HA 0.261 4.732 4.470 0.001 0.000 0.261 282 S C 0.761 175.383 174.600 0.037 0.000 1.271 282 S CA -0.077 58.124 58.200 0.001 0.000 0.985 282 S CB 0.350 63.532 63.200 -0.031 0.000 0.968 282 S HN 0.801 nan 8.310 nan 0.000 0.568 283 N N 0.556 119.265 118.700 0.016 0.000 2.120 283 N HA -0.120 4.621 4.740 0.001 0.000 0.188 283 N C 1.739 177.275 175.510 0.044 0.000 1.024 283 N CA 1.329 54.388 53.050 0.015 0.000 0.852 283 N CB -0.755 37.737 38.487 0.007 0.000 1.003 283 N HN 0.735 nan 8.380 nan 0.000 0.424 284 Q N 0.125 119.953 119.800 0.046 0.000 2.170 284 Q HA -0.044 4.297 4.340 0.001 0.000 0.203 284 Q C 1.726 177.761 176.000 0.058 0.000 0.976 284 Q CA 1.030 56.856 55.803 0.037 0.000 0.858 284 Q CB -0.492 28.261 28.738 0.024 0.000 0.907 284 Q HN 0.394 nan 8.270 nan 0.000 0.433 285 F N -0.479 119.443 119.950 -0.047 0.000 2.186 285 F HA -0.048 4.480 4.527 0.001 0.000 0.299 285 F C 1.417 177.195 175.800 -0.036 0.000 1.090 285 F CA 1.036 59.012 58.000 -0.040 0.000 1.307 285 F CB -0.036 38.940 39.000 -0.040 0.000 1.019 285 F HN 0.081 nan 8.300 nan 0.000 0.489 286 L N -0.175 121.176 121.223 0.212 0.000 2.093 286 L HA -0.198 4.143 4.340 0.001 0.000 0.208 286 L C 2.404 179.260 176.870 -0.023 0.000 1.085 286 L CA 1.150 56.050 54.840 0.100 0.000 0.755 286 L CB -0.606 41.493 42.059 0.068 0.000 0.904 286 L HN 0.181 nan 8.230 nan 0.000 0.435 287 I N -0.096 120.459 120.570 -0.024 0.000 2.202 287 I HA -0.241 3.930 4.170 0.001 0.000 0.242 287 I C 2.046 178.111 176.117 -0.087 0.000 1.091 287 I CA 0.989 62.263 61.300 -0.043 0.000 1.368 287 I CB -0.375 37.612 38.000 -0.022 0.000 1.058 287 I HN 0.320 nan 8.210 nan 0.000 0.410 288 N N 0.487 119.107 118.700 -0.132 0.000 2.309 288 N HA -0.121 4.620 4.740 0.001 0.000 0.182 288 N C 1.688 177.061 175.510 -0.228 0.000 1.018 288 N CA 1.829 54.774 53.050 -0.175 0.000 0.876 288 N CB -0.488 37.877 38.487 -0.203 0.000 0.972 288 N HN 0.458 nan 8.380 nan 0.000 0.434 289 T N -2.744 111.631 114.554 -0.298 0.000 3.144 289 T HA 0.103 4.454 4.350 0.001 0.000 0.249 289 T C 0.493 175.108 174.700 -0.142 0.000 1.089 289 T CA -0.237 61.701 62.100 -0.269 0.000 0.989 289 T CB -0.299 68.341 68.868 -0.379 0.000 0.992 289 T HN 0.091 nan 8.240 nan 0.000 0.540 290 N N 1.225 119.859 118.700 -0.111 0.000 2.738 290 N HA -0.193 4.548 4.740 0.001 0.000 0.249 290 N C -0.223 175.251 175.510 -0.060 0.000 1.047 290 N CA 0.747 53.753 53.050 -0.073 0.000 0.707 290 N CB -1.745 36.703 38.487 -0.064 0.000 0.937 290 N HN 0.620 nan 8.380 nan 0.000 0.545 291 S N -0.408 115.259 115.700 -0.055 0.000 2.560 291 S HA 0.023 4.494 4.470 0.001 0.000 0.284 291 S C 1.359 175.929 174.600 -0.050 0.000 1.327 291 S CA 0.385 58.562 58.200 -0.038 0.000 1.055 291 S CB 0.953 64.144 63.200 -0.015 0.000 0.868 291 S HN 0.446 nan 8.310 nan 0.000 0.506 292 E N 3.095 123.262 120.200 -0.055 0.000 2.160 292 E HA -0.165 4.186 4.350 0.001 0.000 0.195 292 E C 1.583 178.121 176.600 -0.104 0.000 0.991 292 E CA 1.257 57.614 56.400 -0.072 0.000 0.810 292 E CB -0.119 29.542 29.700 -0.064 0.000 0.742 292 E HN 0.828 nan 8.360 nan 0.000 0.466 293 L N 0.025 121.186 121.223 -0.103 0.000 2.072 293 L HA -0.093 4.247 4.340 0.001 0.000 0.205 293 L C 2.642 179.489 176.870 -0.037 0.000 1.079 293 L CA 0.869 55.646 54.840 -0.105 0.000 0.752 293 L CB -0.393 41.585 42.059 -0.135 0.000 0.906 293 L HN 0.206 nan 8.230 nan 0.000 0.436 294 A N 0.053 122.857 122.820 -0.026 0.000 1.933 294 A HA -0.172 4.149 4.320 0.001 0.000 0.218 294 A C 2.233 179.805 177.584 -0.020 0.000 1.175 294 A CA 1.371 53.409 52.037 0.002 0.000 0.628 294 A CB -0.615 18.378 19.000 -0.013 0.000 0.814 294 A HN 0.351 nan 8.150 nan 0.000 0.444 295 L N -1.399 119.788 121.223 -0.059 0.000 2.056 295 L HA -0.140 4.201 4.340 0.001 0.000 0.207 295 L C 2.806 179.604 176.870 -0.120 0.000 1.078 295 L CA 1.532 56.329 54.840 -0.073 0.000 0.749 295 L CB -0.336 41.679 42.059 -0.073 0.000 0.901 295 L HN 0.508 nan 8.230 nan 0.000 0.433 296 M N -1.273 118.195 119.600 -0.221 0.000 2.279 296 M HA -0.212 4.268 4.480 0.001 0.000 0.264 296 M C 0.812 176.809 176.300 -0.505 0.000 1.062 296 M CA 1.752 56.806 55.300 -0.411 0.000 1.099 296 M CB 0.169 32.389 32.600 -0.632 0.000 1.394 296 M HN 0.172 nan 8.290 nan 0.000 0.426 297 Y N 0.454 120.744 120.300 -0.017 0.000 2.681 297 Y HA 0.273 4.824 4.550 0.001 0.000 0.267 297 Y C 0.289 176.182 175.900 -0.011 0.000 1.166 297 Y CA -0.967 57.127 58.100 -0.011 0.000 1.209 297 Y CB -0.426 38.027 38.460 -0.012 0.000 1.161 297 Y HN 0.312 nan 8.280 nan 0.000 0.534 298 N N 1.029 119.770 118.700 0.067 0.000 2.727 298 N HA -0.251 4.490 4.740 0.001 0.000 0.249 298 N C -0.546 174.993 175.510 0.050 0.000 1.048 298 N CA 1.380 54.455 53.050 0.043 0.000 0.714 298 N CB -1.157 37.356 38.487 0.043 0.000 0.959 298 N HN 0.503 nan 8.380 nan 0.000 0.544 299 D N -1.977 118.455 120.400 0.054 0.000 3.067 299 D HA -0.177 4.464 4.640 0.001 0.000 0.216 299 D C -0.320 176.007 176.300 0.045 0.000 1.162 299 D CA 1.375 55.400 54.000 0.041 0.000 0.960 299 D CB -0.589 40.222 40.800 0.018 0.000 1.129 299 D HN 0.526 nan 8.370 nan 0.000 0.408 300 E N 0.093 120.332 120.200 0.065 0.000 2.109 300 E HA 0.359 4.710 4.350 0.001 0.000 0.278 300 E C 0.335 176.949 176.600 0.022 0.000 0.954 300 E CA -0.354 56.072 56.400 0.044 0.000 0.779 300 E CB 1.301 31.028 29.700 0.045 0.000 1.093 300 E HN 0.030 nan 8.360 nan 0.000 0.401 301 S N 1.205 116.907 115.700 0.003 0.000 3.491 301 S HA -0.170 4.301 4.470 0.001 0.000 0.371 301 S C 1.522 176.073 174.600 -0.082 0.000 0.980 301 S CA 0.461 58.645 58.200 -0.028 0.000 1.204 301 S CB -1.473 61.705 63.200 -0.036 0.000 0.915 301 S HN 0.447 nan 8.310 nan 0.000 0.482 302 V N 0.696 120.591 119.914 -0.033 0.000 2.220 302 V HA -0.304 3.817 4.120 0.001 0.000 0.250 302 V C 2.305 178.321 176.094 -0.130 0.000 1.056 302 V CA 2.628 64.923 62.300 -0.008 0.000 1.016 302 V CB -0.591 31.250 31.823 0.031 0.000 0.639 302 V HN 0.691 nan 8.190 nan 0.000 0.446 303 L N -0.554 120.557 121.223 -0.187 0.000 2.012 303 L HA -0.214 4.126 4.340 0.001 0.000 0.210 303 L C 2.675 179.187 176.870 -0.597 0.000 1.073 303 L CA 1.699 56.293 54.840 -0.410 0.000 0.748 303 L CB -0.677 41.159 42.059 -0.372 0.000 0.891 303 L HN 0.338 nan 8.230 nan 0.000 0.431 304 E N 0.027 120.095 120.200 -0.220 0.000 2.118 304 E HA -0.190 4.161 4.350 0.001 0.000 0.195 304 E C 1.976 178.488 176.600 -0.146 0.000 0.992 304 E CA 0.989 57.373 56.400 -0.027 0.000 0.804 304 E CB -0.283 29.448 29.700 0.052 0.000 0.741 304 E HN 0.369 nan 8.360 nan 0.000 0.458 305 N N -0.217 118.282 118.700 -0.335 0.000 2.188 305 N HA -0.160 4.580 4.740 0.001 0.000 0.184 305 N C 1.755 177.015 175.510 -0.417 0.000 1.018 305 N CA 1.104 53.824 53.050 -0.550 0.000 0.858 305 N CB -0.208 37.475 38.487 -1.340 0.000 0.989 305 N HN 0.269 nan 8.380 nan 0.000 0.426 306 H N 0.840 119.644 119.070 -0.443 0.000 2.357 306 H HA -0.028 4.529 4.556 0.001 0.000 0.301 306 H C 1.813 177.062 175.328 -0.131 0.000 1.082 306 H CA 1.652 57.591 56.048 -0.182 0.000 1.342 306 H CB -0.082 29.570 29.762 -0.183 0.000 1.389 306 H HN 0.270 nan 8.280 nan 0.000 0.511 307 H N 0.087 119.071 119.070 -0.143 0.000 2.319 307 H HA -0.119 4.438 4.556 0.001 0.000 0.299 307 H C 2.620 177.870 175.328 -0.130 0.000 1.092 307 H CA 1.529 57.460 56.048 -0.194 0.000 1.302 307 H CB -0.600 29.091 29.762 -0.118 0.000 1.373 307 H HN 0.345 nan 8.280 nan 0.000 0.497 308 L N 0.202 121.481 121.223 0.093 0.000 2.012 308 L HA -0.182 4.159 4.340 0.001 0.000 0.210 308 L C 2.920 179.947 176.870 0.262 0.000 1.073 308 L CA 1.128 56.091 54.840 0.205 0.000 0.748 308 L CB -0.578 41.617 42.059 0.227 0.000 0.891 308 L HN 0.231 nan 8.230 nan 0.000 0.431 309 A N -0.428 122.470 122.820 0.130 0.000 1.883 309 A HA -0.174 4.147 4.320 0.001 0.000 0.217 309 A C 2.314 179.954 177.584 0.093 0.000 1.186 309 A CA 2.076 54.202 52.037 0.149 0.000 0.624 309 A CB -0.896 18.201 19.000 0.161 0.000 0.822 309 A HN 0.215 nan 8.150 nan 0.000 0.444 310 V N -0.140 119.728 119.914 -0.076 0.000 2.358 310 V HA -0.144 3.977 4.120 0.001 0.000 0.246 310 V C 2.846 178.903 176.094 -0.061 0.000 1.047 310 V CA 1.841 64.067 62.300 -0.123 0.000 1.035 310 V CB -1.560 30.097 31.823 -0.276 0.000 0.658 310 V HN 0.614 nan 8.190 nan 0.000 0.452 311 G N -0.540 108.228 108.800 -0.053 0.000 2.476 311 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 311 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 311 G C 1.461 176.399 174.900 0.063 0.000 1.164 311 G CA 1.058 46.119 45.100 -0.066 0.000 0.768 311 G HN 0.475 nan 8.290 nan 0.000 0.560 312 F N 0.626 120.699 119.950 0.206 0.000 2.335 312 F HA 0.195 4.723 4.527 0.001 0.000 0.296 312 F C 2.456 178.340 175.800 0.140 0.000 1.091 312 F CA 1.166 59.298 58.000 0.219 0.000 1.399 312 F CB 0.009 39.114 39.000 0.176 0.000 1.067 312 F HN 0.033 nan 8.300 nan 0.000 0.520 313 K N 1.115 121.669 120.400 0.257 0.000 2.097 313 K HA -0.076 4.245 4.320 0.001 0.000 0.205 313 K C 1.747 178.408 176.600 0.101 0.000 1.050 313 K CA 1.342 57.719 56.287 0.149 0.000 0.938 313 K CB -0.630 31.926 32.500 0.093 0.000 0.718 313 K HN 0.262 nan 8.250 nan 0.000 0.442 314 L N 0.546 121.814 121.223 0.074 0.000 2.353 314 L HA -0.090 4.250 4.340 0.001 0.000 0.220 314 L C 1.819 178.796 176.870 0.177 0.000 1.133 314 L CA 0.553 55.414 54.840 0.035 0.000 0.798 314 L CB -0.372 41.615 42.059 -0.121 0.000 0.922 314 L HN 0.173 nan 8.230 nan 0.000 0.445 315 L N -0.630 120.716 121.223 0.206 0.000 2.450 315 L HA -0.191 4.150 4.340 0.001 0.000 0.224 315 L C 2.032 178.941 176.870 0.065 0.000 1.149 315 L CA 0.898 55.787 54.840 0.082 0.000 0.816 315 L CB -0.338 41.733 42.059 0.020 0.000 0.932 315 L HN 0.400 nan 8.230 nan 0.000 0.449 316 Q N -0.709 119.141 119.800 0.083 0.000 2.319 316 Q HA 0.092 4.432 4.340 0.001 0.000 0.202 316 Q C 0.217 176.252 176.000 0.058 0.000 0.896 316 Q CA -0.081 55.761 55.803 0.065 0.000 0.942 316 Q CB 0.476 29.253 28.738 0.066 0.000 1.083 316 Q HN 0.506 nan 8.270 nan 0.000 0.510 317 E N 1.365 121.600 120.200 0.059 0.000 2.369 317 E HA 0.016 4.367 4.350 0.001 0.000 0.255 317 E C -0.255 176.384 176.600 0.064 0.000 1.172 317 E CA -0.330 56.101 56.400 0.051 0.000 0.932 317 E CB 0.515 30.237 29.700 0.036 0.000 1.040 317 E HN -0.040 nan 8.360 nan 0.000 0.454 318 E N 1.084 121.323 120.200 0.064 0.000 2.729 318 E HA -0.172 4.179 4.350 0.001 0.000 0.246 318 E C -0.639 176.054 176.600 0.154 0.000 0.984 318 E CA 0.661 57.114 56.400 0.087 0.000 0.951 318 E CB -0.458 29.279 29.700 0.062 0.000 0.914 318 E HN 0.551 nan 8.360 nan 0.000 0.509 319 H N 1.803 120.882 119.070 0.014 0.000 2.770 319 H HA -0.217 4.340 4.556 0.001 0.000 0.309 319 H C -0.204 175.131 175.328 0.012 0.000 1.206 319 H CA 0.613 56.668 56.048 0.011 0.000 1.147 319 H CB -1.473 28.294 29.762 0.009 0.000 1.422 319 H HN 0.541 nan 8.280 nan 0.000 0.420 320 C N -0.781 118.523 119.300 0.007 0.000 3.336 320 C HA 0.159 4.620 4.460 0.001 0.000 0.291 320 C C 0.898 175.813 174.990 -0.124 0.000 1.363 320 C CA -0.028 58.986 59.018 -0.006 0.000 1.737 320 C CB -0.086 27.731 27.740 0.129 0.000 2.274 320 C HN 0.678 nan 8.230 nan 0.000 0.663 321 D N 2.273 122.592 120.400 -0.134 0.000 2.455 321 D HA 0.103 4.744 4.640 0.001 0.000 0.234 321 D C 1.338 177.468 176.300 -0.284 0.000 1.224 321 D CA -0.116 53.767 54.000 -0.196 0.000 0.999 321 D CB -0.105 40.656 40.800 -0.064 0.000 1.072 321 D HN 0.611 nan 8.370 nan 0.000 0.514 322 I N -1.131 119.106 120.570 -0.555 0.000 3.083 322 I HA -0.028 4.143 4.170 0.001 0.000 0.273 322 I C 0.311 176.192 176.117 -0.392 0.000 1.297 322 I CA 0.568 61.559 61.300 -0.514 0.000 1.452 322 I CB -0.285 37.285 38.000 -0.717 0.000 1.078 322 I HN 0.019 nan 8.210 nan 0.000 0.484 323 F N 0.587 120.424 119.950 -0.188 0.000 2.654 323 F HA 0.358 4.885 4.527 0.001 0.000 0.303 323 F C 1.920 177.677 175.800 -0.071 0.000 1.099 323 F CA -0.522 57.385 58.000 -0.155 0.000 1.270 323 F CB -0.311 38.562 39.000 -0.213 0.000 1.024 323 F HN 0.036 nan 8.300 nan 0.000 0.548 324 M N 0.556 120.205 119.600 0.082 0.000 2.144 324 M HA -0.235 4.245 4.480 0.001 0.000 0.260 324 M C 0.815 177.166 176.300 0.084 0.000 1.067 324 M CA 1.904 57.245 55.300 0.068 0.000 1.095 324 M CB -0.083 32.538 32.600 0.035 0.000 1.365 324 M HN -0.013 nan 8.290 nan 0.000 0.406 325 N N 0.908 119.671 118.700 0.105 0.000 2.295 325 N HA 0.241 4.982 4.740 0.001 0.000 0.221 325 N C -0.442 175.149 175.510 0.136 0.000 1.129 325 N CA 0.185 53.301 53.050 0.111 0.000 0.836 325 N CB 0.167 38.722 38.487 0.112 0.000 1.040 325 N HN 0.382 nan 8.380 nan 0.000 0.494 326 L N 0.490 121.790 121.223 0.129 0.000 2.416 326 L HA 0.332 4.673 4.340 0.001 0.000 0.262 326 L C 1.260 178.170 176.870 0.067 0.000 1.093 326 L CA -0.652 54.258 54.840 0.116 0.000 0.801 326 L CB 0.789 42.865 42.059 0.029 0.000 1.191 326 L HN 0.034 nan 8.230 nan 0.000 0.459 327 T N -2.316 112.272 114.554 0.055 0.000 2.788 327 T HA 0.093 4.444 4.350 0.001 0.000 0.287 327 T C 0.843 175.545 174.700 0.004 0.000 1.007 327 T CA -0.597 61.521 62.100 0.031 0.000 1.005 327 T CB 1.431 70.317 68.868 0.029 0.000 1.012 327 T HN 0.567 nan 8.240 nan 0.000 0.530 328 K N 0.851 121.250 120.400 -0.001 0.000 2.063 328 K HA -0.113 4.208 4.320 0.001 0.000 0.208 328 K C 2.164 178.745 176.600 -0.032 0.000 1.048 328 K CA 1.772 58.050 56.287 -0.016 0.000 0.928 328 K CB -0.573 31.920 32.500 -0.012 0.000 0.713 328 K HN 0.660 nan 8.250 nan 0.000 0.442 329 K N 0.741 121.127 120.400 -0.024 0.000 2.032 329 K HA -0.138 4.182 4.320 0.001 0.000 0.209 329 K C 2.058 178.631 176.600 -0.045 0.000 1.048 329 K CA 1.909 58.176 56.287 -0.033 0.000 0.927 329 K CB -0.193 32.296 32.500 -0.018 0.000 0.712 329 K HN 0.372 nan 8.250 nan 0.000 0.441 330 Q N -0.299 119.481 119.800 -0.034 0.000 2.079 330 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 330 Q C 2.248 178.168 176.000 -0.133 0.000 0.974 330 Q CA 1.393 57.163 55.803 -0.056 0.000 0.840 330 Q CB -0.098 28.635 28.738 -0.009 0.000 0.898 330 Q HN 0.278 nan 8.270 nan 0.000 0.430 331 R N 0.607 121.028 120.500 -0.131 0.000 2.096 331 R HA -0.138 4.203 4.340 0.001 0.000 0.235 331 R C 2.247 178.452 176.300 -0.159 0.000 1.127 331 R CA 1.234 57.222 56.100 -0.186 0.000 0.968 331 R CB -0.141 30.092 30.300 -0.111 0.000 0.861 331 R HN 0.387 nan 8.270 nan 0.000 0.440 332 Q N -0.389 119.343 119.800 -0.113 0.000 2.079 332 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 332 Q C 1.959 177.894 176.000 -0.108 0.000 0.974 332 Q CA 1.751 57.491 55.803 -0.106 0.000 0.840 332 Q CB -0.001 28.686 28.738 -0.085 0.000 0.898 332 Q HN 0.318 nan 8.270 nan 0.000 0.430 333 T N 1.718 116.208 114.554 -0.107 0.000 2.777 333 T HA -0.115 4.235 4.350 0.001 0.000 0.266 333 T C 1.840 176.498 174.700 -0.071 0.000 1.040 333 T CA 0.800 62.842 62.100 -0.096 0.000 1.141 333 T CB -0.223 68.595 68.868 -0.083 0.000 0.868 333 T HN 0.212 nan 8.240 nan 0.000 0.444 334 L N 0.779 121.924 121.223 -0.129 0.000 2.046 334 L HA -0.056 4.284 4.340 0.001 0.000 0.208 334 L C 2.717 179.563 176.870 -0.041 0.000 1.077 334 L CA 1.538 56.285 54.840 -0.155 0.000 0.747 334 L CB -0.211 41.600 42.059 -0.413 0.000 0.896 334 L HN 0.090 nan 8.230 nan 0.000 0.432 335 R N -0.038 120.425 120.500 -0.061 0.000 2.075 335 R HA -0.230 4.111 4.340 0.001 0.000 0.232 335 R C 2.434 178.739 176.300 0.008 0.000 1.126 335 R CA 1.823 57.910 56.100 -0.023 0.000 0.963 335 R CB -0.189 29.973 30.300 -0.229 0.000 0.858 335 R HN 0.327 nan 8.270 nan 0.000 0.435 336 K N 0.153 120.546 120.400 -0.011 0.000 2.057 336 K HA -0.140 4.180 4.320 0.001 0.000 0.207 336 K C 2.057 178.719 176.600 0.103 0.000 1.049 336 K CA 1.795 58.098 56.287 0.026 0.000 0.931 336 K CB -0.015 32.485 32.500 -0.000 0.000 0.714 336 K HN 0.204 nan 8.250 nan 0.000 0.440 337 M N 0.197 119.872 119.600 0.125 0.000 2.132 337 M HA -0.133 4.348 4.480 0.001 0.000 0.263 337 M C 2.146 178.529 176.300 0.138 0.000 1.065 337 M CA 1.073 56.461 55.300 0.147 0.000 1.122 337 M CB -0.038 32.644 32.600 0.136 0.000 1.365 337 M HN -0.015 nan 8.290 nan 0.000 0.411 338 V N 0.829 120.858 119.914 0.193 0.000 2.358 338 V HA -0.243 3.878 4.120 0.001 0.000 0.246 338 V C 2.226 178.468 176.094 0.246 0.000 1.047 338 V CA 1.650 64.111 62.300 0.267 0.000 1.035 338 V CB -0.542 31.569 31.823 0.479 0.000 0.658 338 V HN 0.420 nan 8.190 nan 0.000 0.452 339 I N 0.150 120.860 120.570 0.234 0.000 2.286 339 I HA -0.240 3.930 4.170 0.001 0.000 0.248 339 I C 2.472 178.654 176.117 0.109 0.000 1.115 339 I CA 1.837 63.237 61.300 0.166 0.000 1.392 339 I CB -0.433 37.618 38.000 0.086 0.000 1.065 339 I HN 0.401 nan 8.210 nan 0.000 0.418 340 D N 1.000 121.458 120.400 0.097 0.000 2.097 340 D HA -0.188 4.453 4.640 0.001 0.000 0.195 340 D C 2.326 178.658 176.300 0.053 0.000 0.989 340 D CA 1.597 55.637 54.000 0.067 0.000 0.827 340 D CB 0.035 40.878 40.800 0.072 0.000 0.966 340 D HN 0.247 nan 8.370 nan 0.000 0.456 341 M N -0.106 119.531 119.600 0.063 0.000 2.099 341 M HA -0.141 4.340 4.480 0.001 0.000 0.262 341 M C 2.471 178.810 176.300 0.065 0.000 1.067 341 M CA 0.855 56.181 55.300 0.044 0.000 1.124 341 M CB -0.129 32.493 32.600 0.037 0.000 1.353 341 M HN -0.085 nan 8.290 nan 0.000 0.410 342 V N 0.818 120.792 119.914 0.101 0.000 2.343 342 V HA -0.245 3.875 4.120 0.001 0.000 0.247 342 V C 2.271 178.438 176.094 0.122 0.000 1.051 342 V CA 1.574 63.955 62.300 0.134 0.000 1.036 342 V CB -0.697 31.219 31.823 0.155 0.000 0.654 342 V HN 0.473 nan 8.190 nan 0.000 0.451 343 L N 0.184 121.457 121.223 0.084 0.000 2.265 343 L HA -0.109 4.232 4.340 0.001 0.000 0.215 343 L C 2.456 179.350 176.870 0.040 0.000 1.117 343 L CA 1.206 56.078 54.840 0.053 0.000 0.782 343 L CB -0.603 41.473 42.059 0.028 0.000 0.914 343 L HN 0.382 nan 8.230 nan 0.000 0.441 344 A N -0.461 122.376 122.820 0.029 0.000 2.206 344 A HA -0.080 4.240 4.320 0.001 0.000 0.211 344 A C 2.157 179.729 177.584 -0.020 0.000 1.158 344 A CA 1.251 53.274 52.037 -0.023 0.000 0.761 344 A CB -0.597 18.374 19.000 -0.047 0.000 0.801 344 A HN 0.473 nan 8.150 nan 0.000 0.473 345 T N -2.414 112.192 114.554 0.088 0.000 3.148 345 T HA 0.026 4.376 4.350 0.001 0.000 0.253 345 T C 0.409 175.232 174.700 0.204 0.000 1.134 345 T CA 0.331 62.546 62.100 0.191 0.000 1.051 345 T CB -0.386 68.651 68.868 0.282 0.000 0.959 345 T HN 0.285 nan 8.240 nan 0.000 0.525 346 D N 1.285 121.762 120.400 0.129 0.000 2.371 346 D HA 0.082 4.722 4.640 0.001 0.000 0.256 346 D C 1.222 177.597 176.300 0.126 0.000 1.193 346 D CA -0.460 53.614 54.000 0.122 0.000 0.881 346 D CB 0.763 41.606 40.800 0.071 0.000 1.143 346 D HN -0.070 nan 8.370 nan 0.000 0.473 347 M N 2.619 122.320 119.600 0.168 0.000 2.346 347 M HA -0.160 4.320 4.480 0.001 0.000 0.263 347 M C 1.940 178.339 176.300 0.164 0.000 1.064 347 M CA 0.889 56.306 55.300 0.195 0.000 1.083 347 M CB -1.211 31.499 32.600 0.183 0.000 1.399 347 M HN 0.542 nan 8.290 nan 0.000 0.435 348 S N -0.637 115.130 115.700 0.112 0.000 2.507 348 S HA -0.048 4.422 4.470 0.001 0.000 0.235 348 S C 1.434 176.079 174.600 0.074 0.000 0.988 348 S CA 0.585 58.838 58.200 0.089 0.000 0.944 348 S CB -0.122 63.114 63.200 0.060 0.000 0.762 348 S HN 0.312 nan 8.310 nan 0.000 0.526 349 K N 0.500 120.934 120.400 0.057 0.000 2.387 349 K HA 0.190 4.511 4.320 0.001 0.000 0.198 349 K C 1.203 177.790 176.600 -0.022 0.000 1.022 349 K CA 0.259 56.548 56.287 0.003 0.000 1.128 349 K CB -0.411 32.069 32.500 -0.035 0.000 0.853 349 K HN 0.621 nan 8.250 nan 0.000 0.523 350 H N 1.831 120.882 119.070 -0.032 0.000 2.267 350 H HA -0.058 4.499 4.556 0.001 0.000 0.297 350 H C 1.829 177.170 175.328 0.022 0.000 1.080 350 H CA 2.028 58.076 56.048 0.000 0.000 1.278 350 H CB 0.195 30.045 29.762 0.147 0.000 1.365 350 H HN -0.111 nan 8.280 nan 0.000 0.489 351 M N -0.092 119.470 119.600 -0.063 0.000 2.144 351 M HA -0.186 4.295 4.480 0.001 0.000 0.260 351 M C 2.651 178.876 176.300 -0.124 0.000 1.067 351 M CA 1.714 56.948 55.300 -0.109 0.000 1.095 351 M CB -1.380 31.231 32.600 0.018 0.000 1.365 351 M HN 0.411 nan 8.290 nan 0.000 0.406 352 S N 0.457 116.107 115.700 -0.084 0.000 2.343 352 S HA -0.135 4.336 4.470 0.001 0.000 0.219 352 S C 1.961 176.498 174.600 -0.104 0.000 1.033 352 S CA 1.140 59.297 58.200 -0.072 0.000 1.014 352 S CB -0.207 62.963 63.200 -0.049 0.000 0.915 352 S HN 0.301 nan 8.310 nan 0.000 0.435 353 L N 1.131 122.264 121.223 -0.150 0.000 2.043 353 L HA -0.061 4.280 4.340 0.001 0.000 0.212 353 L C 2.422 179.212 176.870 -0.134 0.000 1.075 353 L CA 1.571 56.318 54.840 -0.155 0.000 0.752 353 L CB -0.913 40.997 42.059 -0.249 0.000 0.891 353 L HN 0.421 nan 8.230 nan 0.000 0.432 354 L N -0.705 120.392 121.223 -0.210 0.000 2.017 354 L HA -0.130 4.210 4.340 0.001 0.000 0.208 354 L C 2.508 179.324 176.870 -0.090 0.000 1.073 354 L CA 2.037 56.777 54.840 -0.167 0.000 0.745 354 L CB -0.940 40.951 42.059 -0.279 0.000 0.894 354 L HN 0.201 nan 8.230 nan 0.000 0.432 355 A N -0.877 121.892 122.820 -0.085 0.000 1.940 355 A HA -0.233 4.088 4.320 0.001 0.000 0.219 355 A C 1.979 179.540 177.584 -0.038 0.000 1.176 355 A CA 2.010 54.018 52.037 -0.047 0.000 0.631 355 A CB -0.818 18.159 19.000 -0.039 0.000 0.814 355 A HN 0.542 nan 8.150 nan 0.000 0.446 356 D N -0.671 119.703 120.400 -0.044 0.000 2.103 356 D HA -0.085 4.555 4.640 0.001 0.000 0.199 356 D C 1.817 178.101 176.300 -0.026 0.000 0.978 356 D CA 1.020 55.001 54.000 -0.033 0.000 0.829 356 D CB -0.416 40.363 40.800 -0.035 0.000 0.981 356 D HN 0.318 nan 8.370 nan 0.000 0.464 357 L N 1.144 122.353 121.223 -0.024 0.000 2.127 357 L HA -0.149 4.192 4.340 0.001 0.000 0.211 357 L C 1.827 178.687 176.870 -0.016 0.000 1.089 357 L CA 1.718 56.554 54.840 -0.006 0.000 0.757 357 L CB -0.202 41.868 42.059 0.018 0.000 0.899 357 L HN -0.112 nan 8.230 nan 0.000 0.434 358 K N -1.374 119.014 120.400 -0.021 0.000 2.001 358 K HA -0.121 4.200 4.320 0.001 0.000 0.208 358 K C 1.898 178.485 176.600 -0.022 0.000 1.048 358 K CA 1.895 58.170 56.287 -0.020 0.000 0.932 358 K CB -0.471 32.020 32.500 -0.015 0.000 0.715 358 K HN 0.326 nan 8.250 nan 0.000 0.437 359 T N 1.750 116.291 114.554 -0.021 0.000 2.803 359 T HA -0.201 4.149 4.350 0.001 0.000 0.269 359 T C 1.723 176.408 174.700 -0.025 0.000 1.052 359 T CA 1.553 63.641 62.100 -0.020 0.000 1.136 359 T CB -0.133 68.724 68.868 -0.018 0.000 0.864 359 T HN 0.258 nan 8.240 nan 0.000 0.467 360 M N 0.804 120.387 119.600 -0.028 0.000 2.175 360 M HA -0.068 4.412 4.480 0.001 0.000 0.264 360 M C 2.001 178.272 176.300 -0.048 0.000 1.063 360 M CA 1.412 56.690 55.300 -0.035 0.000 1.119 360 M CB -0.195 32.385 32.600 -0.033 0.000 1.377 360 M HN 0.052 nan 8.290 nan 0.000 0.415 361 V N 0.525 120.408 119.914 -0.051 0.000 2.427 361 V HA -0.222 3.899 4.120 0.001 0.000 0.248 361 V C 2.040 178.105 176.094 -0.049 0.000 1.051 361 V CA 2.019 64.282 62.300 -0.062 0.000 1.048 361 V CB -0.953 30.833 31.823 -0.061 0.000 0.666 361 V HN 0.528 nan 8.190 nan 0.000 0.456 362 E N 0.646 120.825 120.200 -0.036 0.000 2.085 362 E HA -0.201 4.150 4.350 0.001 0.000 0.194 362 E C 2.061 178.642 176.600 -0.031 0.000 0.994 362 E CA 1.921 58.303 56.400 -0.029 0.000 0.801 362 E CB -0.192 29.495 29.700 -0.021 0.000 0.743 362 E HN 0.777 nan 8.360 nan 0.000 0.453 363 T N -0.638 113.897 114.554 -0.032 0.000 3.105 363 T HA 0.090 4.441 4.350 0.001 0.000 0.253 363 T C 0.361 175.037 174.700 -0.040 0.000 1.047 363 T CA -0.578 61.503 62.100 -0.032 0.000 0.944 363 T CB -0.241 68.612 68.868 -0.026 0.000 1.016 363 T HN 0.040 nan 8.240 nan 0.000 0.544 364 K N 1.830 122.200 120.400 -0.050 0.000 2.489 364 K HA 0.129 4.450 4.320 0.001 0.000 0.278 364 K C -0.738 175.827 176.600 -0.057 0.000 1.000 364 K CA -0.027 56.223 56.287 -0.062 0.000 1.012 364 K CB 0.315 32.766 32.500 -0.082 0.000 0.903 364 K HN 0.173 nan 8.250 nan 0.000 0.485 365 K N 2.595 122.959 120.400 -0.059 0.000 2.274 365 K HA 0.342 4.663 4.320 0.001 0.000 0.262 365 K C -1.141 175.420 176.600 -0.065 0.000 0.961 365 K CA -0.959 55.295 56.287 -0.054 0.000 0.833 365 K CB 2.205 34.677 32.500 -0.046 0.000 1.102 365 K HN 0.442 nan 8.250 nan 0.000 0.436 366 V N 2.262 122.140 119.914 -0.061 0.000 2.815 366 V HA 0.433 4.554 4.120 0.001 0.000 0.314 366 V C -0.122 175.938 176.094 -0.057 0.000 1.064 366 V CA -0.405 61.855 62.300 -0.067 0.000 0.952 366 V CB 2.108 33.889 31.823 -0.069 0.000 1.020 366 V HN 0.982 nan 8.190 nan 0.000 0.439 367 T N 1.702 116.221 114.554 -0.059 0.000 2.816 367 T HA 0.208 4.558 4.350 0.001 0.000 0.282 367 T C 1.351 176.025 174.700 -0.043 0.000 0.993 367 T CA 0.268 62.338 62.100 -0.049 0.000 0.994 367 T CB 1.037 69.874 68.868 -0.051 0.000 1.025 367 T HN 1.242 nan 8.240 nan 0.000 0.529 368 S N 0.325 116.003 115.700 -0.036 0.000 2.500 368 S HA -0.089 4.382 4.470 0.001 0.000 0.239 368 S C 1.798 176.379 174.600 -0.032 0.000 0.989 368 S CA 0.846 59.027 58.200 -0.032 0.000 0.951 368 S CB -0.755 62.429 63.200 -0.027 0.000 0.759 368 S HN 0.678 nan 8.310 nan 0.000 0.523 369 S N 0.345 116.023 115.700 -0.036 0.000 2.503 369 S HA 0.486 4.956 4.470 0.001 0.000 0.217 369 S C 1.562 176.137 174.600 -0.041 0.000 0.999 369 S CA 0.314 58.493 58.200 -0.036 0.000 0.914 369 S CB 0.286 63.464 63.200 -0.036 0.000 0.782 369 S HN 0.974 nan 8.310 nan 0.000 0.520 370 G N 0.931 109.702 108.800 -0.049 0.000 2.184 370 G HA2 -0.205 3.755 3.960 0.001 0.000 0.206 370 G HA3 -0.205 3.755 3.960 0.001 0.000 0.206 370 G C 0.067 174.925 174.900 -0.071 0.000 0.995 370 G CA -0.172 44.894 45.100 -0.057 0.000 0.651 370 G HN 0.361 nan 8.290 nan 0.000 0.511 371 V N 2.284 122.155 119.914 -0.071 0.000 2.649 371 V HA 0.470 4.590 4.120 0.001 0.000 0.292 371 V C 1.427 177.460 176.094 -0.102 0.000 1.055 371 V CA -0.502 61.746 62.300 -0.088 0.000 1.023 371 V CB 1.562 33.336 31.823 -0.081 0.000 0.992 371 V HN 0.341 nan 8.190 nan 0.000 0.480 372 L N 3.792 124.938 121.223 -0.128 0.000 2.461 372 L HA 0.206 4.546 4.340 0.001 0.000 0.272 372 L C -0.255 176.535 176.870 -0.132 0.000 1.197 372 L CA -0.180 54.578 54.840 -0.137 0.000 0.836 372 L CB 0.611 42.568 42.059 -0.170 0.000 1.105 372 L HN 0.449 nan 8.230 nan 0.000 0.477 373 L N 4.523 125.679 121.223 -0.110 0.000 2.301 373 L HA 0.384 4.725 4.340 0.001 0.000 0.278 373 L C -0.665 176.151 176.870 -0.091 0.000 1.022 373 L CA 0.215 54.998 54.840 -0.095 0.000 0.854 373 L CB 0.777 42.794 42.059 -0.070 0.000 1.226 373 L HN 0.362 nan 8.230 nan 0.000 0.429 374 L N 4.369 125.527 121.223 -0.107 0.000 2.335 374 L HA 0.319 4.659 4.340 0.001 0.000 0.268 374 L C 0.536 177.376 176.870 -0.050 0.000 1.037 374 L CA -0.635 54.156 54.840 -0.082 0.000 0.895 374 L CB 0.903 42.895 42.059 -0.112 0.000 1.266 374 L HN 0.559 nan 8.230 nan 0.000 0.439 375 D N 1.160 121.542 120.400 -0.029 0.000 2.078 375 D HA -0.162 4.479 4.640 0.001 0.000 0.193 375 D C 0.646 176.958 176.300 0.020 0.000 0.990 375 D CA 1.197 55.192 54.000 -0.008 0.000 0.827 375 D CB -0.176 40.619 40.800 -0.007 0.000 0.975 375 D HN 0.581 nan 8.370 nan 0.000 0.451 376 N N -1.575 117.144 118.700 0.031 0.000 2.478 376 N HA 0.093 4.834 4.740 0.001 0.000 0.275 376 N C 0.520 176.093 175.510 0.105 0.000 1.221 376 N CA -0.871 52.223 53.050 0.073 0.000 0.979 376 N CB 0.303 38.832 38.487 0.069 0.000 1.202 376 N HN 0.080 nan 8.380 nan 0.000 0.564 377 Y N 0.194 120.516 120.300 0.038 0.000 2.181 377 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 377 Y C 1.830 177.763 175.900 0.056 0.000 1.146 377 Y CA 2.134 60.266 58.100 0.053 0.000 1.164 377 Y CB -0.769 37.715 38.460 0.040 0.000 0.982 377 Y HN 0.615 nan 8.280 nan 0.000 0.515 378 T N 0.658 115.184 114.554 -0.047 0.000 2.665 378 T HA -0.225 4.126 4.350 0.001 0.000 0.268 378 T C 1.415 176.025 174.700 -0.150 0.000 1.035 378 T CA 1.809 63.829 62.100 -0.133 0.000 1.151 378 T CB -0.432 68.442 68.868 0.010 0.000 0.862 378 T HN 0.455 nan 8.240 nan 0.000 0.438 379 D N 0.703 121.062 120.400 -0.068 0.000 2.117 379 D HA -0.040 4.601 4.640 0.001 0.000 0.197 379 D C 2.442 178.731 176.300 -0.019 0.000 0.987 379 D CA 0.885 54.861 54.000 -0.040 0.000 0.829 379 D CB -0.214 40.573 40.800 -0.021 0.000 0.961 379 D HN 0.361 nan 8.370 nan 0.000 0.460 380 R N 0.121 120.615 120.500 -0.009 0.000 2.073 380 R HA -0.099 4.242 4.340 0.001 0.000 0.234 380 R C 2.347 178.677 176.300 0.050 0.000 1.134 380 R CA 0.603 56.800 56.100 0.160 0.000 0.952 380 R CB -0.412 30.031 30.300 0.238 0.000 0.850 380 R HN 0.141 nan 8.270 nan 0.000 0.433 381 I N 1.404 121.818 120.570 -0.259 0.000 2.493 381 I HA -0.234 3.937 4.170 0.001 0.000 0.254 381 I C 2.347 178.382 176.117 -0.137 0.000 1.160 381 I CA 1.440 62.566 61.300 -0.291 0.000 1.445 381 I CB -0.274 37.366 38.000 -0.600 0.000 1.086 381 I HN 0.165 nan 8.210 nan 0.000 0.433 382 Q N -0.383 119.356 119.800 -0.102 0.000 2.079 382 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 382 Q C 2.197 178.215 176.000 0.030 0.000 0.974 382 Q CA 1.875 57.656 55.803 -0.038 0.000 0.840 382 Q CB 0.072 28.790 28.738 -0.033 0.000 0.898 382 Q HN 0.434 nan 8.270 nan 0.000 0.430 383 V N 0.937 120.904 119.914 0.089 0.000 2.427 383 V HA -0.244 3.877 4.120 0.001 0.000 0.248 383 V C 2.218 178.426 176.094 0.190 0.000 1.051 383 V CA 1.251 63.675 62.300 0.206 0.000 1.048 383 V CB -0.372 31.629 31.823 0.297 0.000 0.666 383 V HN 0.372 nan 8.190 nan 0.000 0.456 384 L N -0.863 120.384 121.223 0.039 0.000 2.093 384 L HA -0.120 4.221 4.340 0.001 0.000 0.208 384 L C 2.772 179.612 176.870 -0.050 0.000 1.085 384 L CA 1.363 56.145 54.840 -0.096 0.000 0.755 384 L CB -0.578 41.336 42.059 -0.241 0.000 0.904 384 L HN 0.216 nan 8.230 nan 0.000 0.435 385 R N 0.165 120.649 120.500 -0.028 0.000 2.080 385 R HA -0.152 4.188 4.340 0.001 0.000 0.236 385 R C 2.120 178.415 176.300 -0.009 0.000 1.137 385 R CA 1.624 57.710 56.100 -0.024 0.000 0.943 385 R CB -0.376 29.905 30.300 -0.031 0.000 0.846 385 R HN 0.455 nan 8.270 nan 0.000 0.431 386 N N 0.580 119.293 118.700 0.022 0.000 2.223 386 N HA -0.185 4.556 4.740 0.001 0.000 0.185 386 N C 1.799 177.224 175.510 -0.142 0.000 1.016 386 N CA 1.058 54.126 53.050 0.030 0.000 0.863 386 N CB -0.109 38.451 38.487 0.122 0.000 0.983 386 N HN 0.279 nan 8.380 nan 0.000 0.429 387 M N 0.800 120.305 119.600 -0.159 0.000 2.067 387 M HA -0.139 4.342 4.480 0.001 0.000 0.260 387 M C 1.836 177.941 176.300 -0.326 0.000 1.069 387 M CA 1.439 56.480 55.300 -0.431 0.000 1.117 387 M CB 0.005 32.517 32.600 -0.146 0.000 1.334 387 M HN -0.146 nan 8.290 nan 0.000 0.407 388 V N -0.172 119.643 119.914 -0.165 0.000 2.490 388 V HA -0.275 3.846 4.120 0.001 0.000 0.250 388 V C 2.338 178.362 176.094 -0.117 0.000 1.061 388 V CA 2.205 64.421 62.300 -0.141 0.000 1.064 388 V CB -1.281 30.482 31.823 -0.100 0.000 0.670 388 V HN 0.608 nan 8.190 nan 0.000 0.461 389 H N -0.422 118.538 119.070 -0.184 0.000 2.357 389 H HA -0.162 4.395 4.556 0.001 0.000 0.301 389 H C 2.231 177.445 175.328 -0.190 0.000 1.082 389 H CA 2.143 58.111 56.048 -0.132 0.000 1.342 389 H CB -0.562 29.146 29.762 -0.089 0.000 1.389 389 H HN 0.409 nan 8.280 nan 0.000 0.511 390 C N 0.320 119.354 119.300 -0.443 0.000 2.440 390 C HA 0.052 4.513 4.460 0.001 0.000 0.278 390 C C 3.099 177.978 174.990 -0.184 0.000 1.295 390 C CA 0.923 59.528 59.018 -0.689 0.000 1.738 390 C CB -1.280 25.606 27.740 -1.424 0.000 1.987 390 C HN 0.774 nan 8.230 nan 0.000 0.492 391 A N 0.350 123.082 122.820 -0.146 0.000 1.902 391 A HA -0.229 4.092 4.320 0.001 0.000 0.217 391 A C 1.900 179.439 177.584 -0.075 0.000 1.181 391 A CA 2.220 54.242 52.037 -0.025 0.000 0.623 391 A CB -0.701 18.238 19.000 -0.103 0.000 0.818 391 A HN 0.530 nan 8.150 nan 0.000 0.443 392 D N -0.307 120.023 120.400 -0.118 0.000 2.178 392 D HA -0.073 4.568 4.640 0.001 0.000 0.201 392 D C 1.110 177.449 176.300 0.064 0.000 0.980 392 D CA 0.917 54.906 54.000 -0.018 0.000 0.842 392 D CB -0.110 40.704 40.800 0.024 0.000 0.948 392 D HN 0.402 nan 8.370 nan 0.000 0.472 393 L N 0.304 121.528 121.223 0.002 0.000 2.984 393 L HA 0.173 4.514 4.340 0.001 0.000 0.246 393 L C 1.443 178.443 176.870 0.217 0.000 1.268 393 L CA -0.073 54.809 54.840 0.071 0.000 1.054 393 L CB 0.306 42.304 42.059 -0.101 0.000 1.393 393 L HN -0.029 nan 8.230 nan 0.000 0.532 394 S N -3.030 112.772 115.700 0.170 0.000 2.524 394 S HA -0.026 4.445 4.470 0.001 0.000 0.216 394 S C 1.274 175.823 174.600 -0.086 0.000 0.987 394 S CA 0.004 58.305 58.200 0.168 0.000 0.909 394 S CB -0.263 63.046 63.200 0.183 0.000 0.781 394 S HN 0.504 nan 8.310 nan 0.000 0.521 395 N N 2.973 121.598 118.700 -0.124 0.000 2.037 395 N HA -0.100 4.641 4.740 0.001 0.000 0.196 395 N C -1.351 173.957 175.510 -0.336 0.000 1.034 395 N CA 1.761 54.730 53.050 -0.134 0.000 0.861 395 N CB -0.912 37.573 38.487 -0.004 0.000 1.039 395 N HN 0.422 nan 8.380 nan 0.000 0.427 396 P HA -0.046 nan 4.420 nan 0.000 0.239 396 P C 0.790 177.730 177.300 -0.600 0.000 1.184 396 P CA 1.116 63.460 63.100 -1.259 0.000 0.760 396 P CB -0.027 31.238 31.700 -0.725 0.000 0.884 397 T N -5.497 108.839 114.554 -0.363 0.000 3.086 397 T HA 0.167 4.517 4.350 0.001 0.000 0.250 397 T C 0.903 175.634 174.700 0.053 0.000 1.074 397 T CA -0.098 61.866 62.100 -0.226 0.000 0.988 397 T CB -0.129 68.462 68.868 -0.461 0.000 0.988 397 T HN -0.166 nan 8.240 nan 0.000 0.530 398 K N 2.783 123.181 120.400 -0.003 0.000 2.127 398 K HA 0.413 4.734 4.320 0.001 0.000 0.240 398 K C 0.682 177.343 176.600 0.101 0.000 1.024 398 K CA -0.259 56.055 56.287 0.045 0.000 0.918 398 K CB 0.887 33.404 32.500 0.028 0.000 1.108 398 K HN 0.458 nan 8.250 nan 0.000 0.485 399 S N 0.302 116.059 115.700 0.095 0.000 2.560 399 S HA -0.040 4.431 4.470 0.001 0.000 0.284 399 S C 1.365 176.004 174.600 0.065 0.000 1.327 399 S CA -0.487 57.751 58.200 0.065 0.000 1.055 399 S CB 0.333 63.556 63.200 0.037 0.000 0.868 399 S HN 0.526 nan 8.310 nan 0.000 0.506 400 L N 2.097 123.317 121.223 -0.004 0.000 2.137 400 L HA -0.164 4.176 4.340 0.001 0.000 0.213 400 L C 2.547 179.316 176.870 -0.168 0.000 1.085 400 L CA 2.459 57.233 54.840 -0.109 0.000 0.760 400 L CB -1.037 40.795 42.059 -0.379 0.000 0.893 400 L HN 1.037 nan 8.230 nan 0.000 0.434 401 E N -0.731 119.382 120.200 -0.145 0.000 2.058 401 E HA -0.240 4.110 4.350 0.001 0.000 0.194 401 E C 2.160 178.664 176.600 -0.160 0.000 0.997 401 E CA 1.748 58.046 56.400 -0.171 0.000 0.801 401 E CB -0.177 29.445 29.700 -0.130 0.000 0.746 401 E HN 0.622 nan 8.360 nan 0.000 0.450 402 L N -0.111 121.089 121.223 -0.038 0.000 2.023 402 L HA -0.155 4.186 4.340 0.001 0.000 0.205 402 L C 2.697 179.643 176.870 0.127 0.000 1.073 402 L CA 1.106 55.957 54.840 0.018 0.000 0.745 402 L CB -0.853 41.325 42.059 0.197 0.000 0.900 402 L HN 0.257 nan 8.230 nan 0.000 0.435 403 Y N 1.806 122.198 120.300 0.153 0.000 2.139 403 Y HA -0.311 4.240 4.550 0.001 0.000 0.282 403 Y C 2.686 178.715 175.900 0.215 0.000 1.179 403 Y CA 1.582 59.853 58.100 0.285 0.000 1.161 403 Y CB -0.536 38.049 38.460 0.209 0.000 0.970 403 Y HN 0.063 nan 8.280 nan 0.000 0.511 404 R N -0.287 120.205 120.500 -0.014 0.000 2.120 404 R HA -0.167 4.173 4.340 0.001 0.000 0.234 404 R C 2.284 178.526 176.300 -0.097 0.000 1.123 404 R CA 1.598 57.628 56.100 -0.116 0.000 0.975 404 R CB -0.284 29.870 30.300 -0.243 0.000 0.866 404 R HN 0.540 nan 8.270 nan 0.000 0.446 405 Q N -0.870 118.795 119.800 -0.225 0.000 2.172 405 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 405 Q C 1.650 177.569 176.000 -0.135 0.000 0.964 405 Q CA 1.237 56.804 55.803 -0.393 0.000 0.855 405 Q CB -0.021 28.102 28.738 -1.026 0.000 0.918 405 Q HN 0.474 nan 8.270 nan 0.000 0.444 406 W N 0.397 121.793 121.300 0.159 0.000 2.381 406 W HA -0.127 4.534 4.660 0.001 0.000 0.301 406 W C 2.351 178.943 176.519 0.123 0.000 1.205 406 W CA 0.898 58.395 57.345 0.253 0.000 1.285 406 W CB -0.102 29.565 29.460 0.345 0.000 1.133 406 W HN 0.056 nan 8.180 nan 0.000 0.521 407 T N 0.073 114.783 114.554 0.261 0.000 2.746 407 T HA -0.195 4.156 4.350 0.001 0.000 0.267 407 T C 1.070 175.739 174.700 -0.051 0.000 1.039 407 T CA 1.734 63.846 62.100 0.020 0.000 1.142 407 T CB -0.463 68.365 68.868 -0.066 0.000 0.866 407 T HN 0.082 nan 8.240 nan 0.000 0.444 408 D N 0.931 121.326 120.400 -0.009 0.000 2.144 408 D HA -0.029 4.611 4.640 0.001 0.000 0.200 408 D C 2.380 178.651 176.300 -0.048 0.000 0.978 408 D CA 0.908 54.885 54.000 -0.039 0.000 0.833 408 D CB -0.190 40.587 40.800 -0.040 0.000 0.961 408 D HN 0.326 nan 8.370 nan 0.000 0.470 409 R N 0.035 120.558 120.500 0.038 0.000 2.066 409 R HA -0.071 4.270 4.340 0.001 0.000 0.232 409 R C 2.338 178.638 176.300 -0.001 0.000 1.131 409 R CA 0.556 56.716 56.100 0.100 0.000 0.955 409 R CB -0.337 30.137 30.300 0.291 0.000 0.851 409 R HN 0.102 nan 8.270 nan 0.000 0.432 410 I N 0.465 120.951 120.570 -0.140 0.000 2.286 410 I HA -0.239 3.932 4.170 0.001 0.000 0.248 410 I C 1.758 177.396 176.117 -0.799 0.000 1.115 410 I CA 1.541 62.440 61.300 -0.669 0.000 1.392 410 I CB 0.009 37.373 38.000 -1.062 0.000 1.065 410 I HN 0.136 nan 8.210 nan 0.000 0.418 411 M N -0.351 118.871 119.600 -0.631 0.000 2.175 411 M HA -0.139 4.341 4.480 0.001 0.000 0.264 411 M C 2.212 177.999 176.300 -0.856 0.000 1.063 411 M CA 1.394 56.200 55.300 -0.823 0.000 1.119 411 M CB -1.446 30.784 32.600 -0.617 0.000 1.377 411 M HN 0.253 nan 8.290 nan 0.000 0.415 412 E N 0.761 120.735 120.200 -0.377 0.000 2.110 412 E HA -0.192 4.159 4.350 0.001 0.000 0.193 412 E C 1.878 178.446 176.600 -0.052 0.000 0.988 412 E CA 1.624 57.952 56.400 -0.120 0.000 0.804 412 E CB -0.133 29.563 29.700 -0.006 0.000 0.745 412 E HN 0.572 nan 8.360 nan 0.000 0.458 413 E N -1.304 118.857 120.200 -0.065 0.000 2.072 413 E HA -0.144 4.207 4.350 0.001 0.000 0.190 413 E C 1.647 178.349 176.600 0.170 0.000 0.982 413 E CA 0.873 57.316 56.400 0.072 0.000 0.803 413 E CB -0.193 29.578 29.700 0.118 0.000 0.755 413 E HN 0.263 nan 8.360 nan 0.000 0.453 414 F N 0.205 120.024 119.950 -0.217 0.000 2.126 414 F HA -0.167 4.360 4.527 0.001 0.000 0.299 414 F C 2.016 177.798 175.800 -0.030 0.000 1.096 414 F CA 0.876 58.765 58.000 -0.185 0.000 1.255 414 F CB -0.767 38.048 39.000 -0.308 0.000 0.997 414 F HN 0.126 nan 8.300 nan 0.000 0.479 415 F N 0.178 120.218 119.950 0.150 0.000 2.234 415 F HA -0.139 4.389 4.527 0.001 0.000 0.299 415 F C 2.399 178.216 175.800 0.027 0.000 1.087 415 F CA 0.647 58.677 58.000 0.050 0.000 1.340 415 F CB -1.542 37.463 39.000 0.008 0.000 1.031 415 F HN 0.096 nan 8.300 nan 0.000 0.500 416 Q N -0.194 119.729 119.800 0.206 0.000 2.124 416 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 416 Q C 2.289 178.320 176.000 0.052 0.000 0.977 416 Q CA 1.577 57.447 55.803 0.111 0.000 0.850 416 Q CB -0.311 28.476 28.738 0.082 0.000 0.901 416 Q HN 0.516 nan 8.270 nan 0.000 0.429 417 Q N -0.218 119.593 119.800 0.018 0.000 2.079 417 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 417 Q C 2.015 178.029 176.000 0.024 0.000 0.974 417 Q CA 1.438 57.184 55.803 -0.095 0.000 0.840 417 Q CB -0.247 28.392 28.738 -0.166 0.000 0.898 417 Q HN 0.431 nan 8.270 nan 0.000 0.430 418 G N 0.783 109.635 108.800 0.087 0.000 2.440 418 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 418 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 418 G C 0.982 175.939 174.900 0.096 0.000 1.154 418 G CA 1.153 46.319 45.100 0.109 0.000 0.767 418 G HN 0.392 nan 8.290 nan 0.000 0.552 419 D N 0.607 121.059 120.400 0.087 0.000 2.097 419 D HA -0.037 4.603 4.640 0.001 0.000 0.197 419 D C 2.454 178.808 176.300 0.089 0.000 0.984 419 D CA 0.815 54.859 54.000 0.074 0.000 0.826 419 D CB -0.210 40.629 40.800 0.064 0.000 0.973 419 D HN 0.276 nan 8.370 nan 0.000 0.460 420 K N 0.697 121.153 120.400 0.094 0.000 2.103 420 K HA -0.153 4.168 4.320 0.001 0.000 0.207 420 K C 2.073 178.806 176.600 0.221 0.000 1.048 420 K CA 1.077 57.449 56.287 0.141 0.000 0.930 420 K CB 0.003 32.562 32.500 0.097 0.000 0.716 420 K HN 0.248 nan 8.250 nan 0.000 0.444 421 E N 0.112 120.456 120.200 0.240 0.000 2.072 421 E HA -0.189 4.161 4.350 0.001 0.000 0.191 421 E C 2.164 178.832 176.600 0.114 0.000 0.985 421 E CA 0.766 57.293 56.400 0.211 0.000 0.801 421 E CB -0.030 29.788 29.700 0.195 0.000 0.750 421 E HN 0.210 nan 8.360 nan 0.000 0.452 422 R N 1.376 121.933 120.500 0.096 0.000 2.073 422 R HA -0.180 4.161 4.340 0.001 0.000 0.234 422 R C 1.902 178.239 176.300 0.061 0.000 1.134 422 R CA 1.641 57.783 56.100 0.069 0.000 0.952 422 R CB -0.041 30.299 30.300 0.067 0.000 0.850 422 R HN 0.178 nan 8.270 nan 0.000 0.433 423 E N -0.134 120.108 120.200 0.070 0.000 2.209 423 E HA -0.187 4.163 4.350 0.001 0.000 0.196 423 E C 1.602 178.234 176.600 0.053 0.000 0.993 423 E CA 1.013 57.449 56.400 0.059 0.000 0.819 423 E CB 0.021 29.761 29.700 0.067 0.000 0.745 423 E HN 0.369 nan 8.360 nan 0.000 0.477 424 R N -0.317 120.220 120.500 0.061 0.000 2.393 424 R HA 0.140 4.481 4.340 0.001 0.000 0.244 424 R C 0.722 177.031 176.300 0.014 0.000 0.920 424 R CA 0.378 56.500 56.100 0.036 0.000 1.076 424 R CB 0.749 31.072 30.300 0.038 0.000 1.119 424 R HN 0.136 nan 8.270 nan 0.000 0.524 425 G N 2.080 110.894 108.800 0.023 0.000 2.273 425 G HA2 -0.307 3.654 3.960 0.001 0.000 0.280 425 G HA3 -0.307 3.654 3.960 0.001 0.000 0.280 425 G C 0.057 174.959 174.900 0.003 0.000 1.047 425 G CA 0.498 45.606 45.100 0.013 0.000 0.869 425 G HN 0.202 nan 8.290 nan 0.000 0.502 426 M N -0.952 118.653 119.600 0.009 0.000 2.753 426 M HA 0.506 4.987 4.480 0.001 0.000 0.299 426 M C 0.560 176.870 176.300 0.015 0.000 1.219 426 M CA -0.776 54.520 55.300 -0.006 0.000 0.900 426 M CB 1.186 33.769 32.600 -0.028 0.000 1.628 426 M HN 0.209 nan 8.290 nan 0.000 0.502 427 E N 1.310 121.516 120.200 0.010 0.000 2.313 427 E HA 0.210 4.561 4.350 0.001 0.000 0.276 427 E C -1.028 175.596 176.600 0.039 0.000 1.031 427 E CA -0.637 55.776 56.400 0.021 0.000 0.857 427 E CB 0.768 30.475 29.700 0.011 0.000 1.040 427 E HN 0.346 nan 8.360 nan 0.000 0.408 428 I N 3.707 124.305 120.570 0.048 0.000 2.587 428 I HA -0.014 4.157 4.170 0.001 0.000 0.284 428 I C 0.608 176.754 176.117 0.048 0.000 1.134 428 I CA 0.270 61.606 61.300 0.060 0.000 1.410 428 I CB 0.122 38.160 38.000 0.064 0.000 1.392 428 I HN 0.433 nan 8.210 nan 0.000 0.545 429 S N 8.431 124.157 115.700 0.043 0.000 2.580 429 S HA 0.174 4.645 4.470 0.001 0.000 0.266 429 S C -2.086 172.523 174.600 0.014 0.000 1.354 429 S CA -0.598 57.610 58.200 0.013 0.000 1.008 429 S CB -0.022 63.163 63.200 -0.025 0.000 0.898 429 S HN 0.459 nan 8.310 nan 0.000 0.555 430 P HA 0.180 nan 4.420 nan 0.000 0.267 430 P C 0.219 177.544 177.300 0.042 0.000 1.205 430 P CA 0.432 63.550 63.100 0.030 0.000 0.765 430 P CB 0.108 31.822 31.700 0.024 0.000 0.828 431 M N -0.048 119.618 119.600 0.109 0.000 2.970 431 M HA -0.241 4.240 4.480 0.001 0.000 0.202 431 M C 0.085 176.552 176.300 0.278 0.000 0.601 431 M CA 0.528 55.946 55.300 0.196 0.000 0.767 431 M CB -2.510 30.216 32.600 0.211 0.000 2.747 431 M HN 0.347 nan 8.290 nan 0.000 0.312 432 C N 0.103 119.524 119.300 0.202 0.000 3.038 432 C HA 0.175 4.636 4.460 0.001 0.000 0.279 432 C C 0.934 176.114 174.990 0.316 0.000 1.276 432 C CA -0.227 58.950 59.018 0.265 0.000 1.697 432 C CB -0.284 27.503 27.740 0.079 0.000 2.032 432 C HN 0.417 nan 8.230 nan 0.000 0.636 433 D N 1.811 122.333 120.400 0.203 0.000 2.380 433 D HA 0.075 4.716 4.640 0.001 0.000 0.230 433 D C 1.110 177.281 176.300 -0.215 0.000 1.154 433 D CA 0.004 54.013 54.000 0.016 0.000 0.859 433 D CB 0.757 41.587 40.800 0.050 0.000 1.045 433 D HN 0.494 nan 8.370 nan 0.000 0.495 434 K N 2.999 122.939 120.400 -0.766 0.000 2.519 434 K HA -0.141 4.179 4.320 0.001 0.000 0.196 434 K C 0.698 176.826 176.600 -0.787 0.000 1.041 434 K CA 0.956 56.344 56.287 -1.498 0.000 0.954 434 K CB 0.099 31.628 32.500 -1.617 0.000 0.774 434 K HN 0.445 nan 8.250 nan 0.000 0.480 435 H N 1.013 119.930 119.070 -0.255 0.000 2.439 435 H HA 0.002 4.559 4.556 0.001 0.000 0.299 435 H C 1.749 177.037 175.328 -0.067 0.000 1.033 435 H CA 1.714 57.681 56.048 -0.135 0.000 1.348 435 H CB 0.197 29.905 29.762 -0.090 0.000 1.449 435 H HN 0.428 nan 8.280 nan 0.000 0.544 436 T N -1.079 113.518 114.554 0.072 0.000 3.206 436 T HA 0.517 4.868 4.350 0.001 0.000 0.253 436 T C 0.670 175.417 174.700 0.078 0.000 1.042 436 T CA -0.195 61.948 62.100 0.071 0.000 0.931 436 T CB -0.446 68.466 68.868 0.073 0.000 1.029 436 T HN 0.285 nan 8.240 nan 0.000 0.564 437 A N 1.518 124.387 122.820 0.081 0.000 2.327 437 A HA 0.630 4.951 4.320 0.001 0.000 0.283 437 A C 0.552 178.216 177.584 0.135 0.000 1.127 437 A CA -0.669 51.466 52.037 0.163 0.000 0.810 437 A CB 0.516 19.728 19.000 0.353 0.000 1.066 437 A HN 0.678 nan 8.150 nan 0.000 0.492 438 S N 2.337 118.112 115.700 0.125 0.000 2.150 438 S HA 0.342 4.812 4.470 0.001 0.000 0.171 438 S C 0.800 175.454 174.600 0.090 0.000 1.620 438 S CA -0.421 57.837 58.200 0.096 0.000 1.190 438 S CB 0.305 63.551 63.200 0.076 0.000 1.102 438 S HN 0.508 nan 8.310 nan 0.000 0.464 439 V N 2.190 122.164 119.914 0.101 0.000 2.233 439 V HA -0.313 3.808 4.120 0.001 0.000 0.252 439 V C 2.542 178.656 176.094 0.035 0.000 1.063 439 V CA 2.518 64.854 62.300 0.060 0.000 1.032 439 V CB -0.921 30.958 31.823 0.093 0.000 0.645 439 V HN 0.656 nan 8.190 nan 0.000 0.446 440 E N 0.007 120.273 120.200 0.110 0.000 2.038 440 E HA -0.207 4.143 4.350 0.001 0.000 0.195 440 E C 2.231 178.886 176.600 0.091 0.000 1.000 440 E CA 1.388 57.893 56.400 0.175 0.000 0.803 440 E CB -0.364 29.437 29.700 0.169 0.000 0.750 440 E HN 0.535 nan 8.360 nan 0.000 0.448 441 K N 0.243 120.688 120.400 0.074 0.000 2.063 441 K HA -0.096 4.225 4.320 0.001 0.000 0.208 441 K C 2.325 178.968 176.600 0.072 0.000 1.048 441 K CA 1.450 57.779 56.287 0.071 0.000 0.928 441 K CB -0.153 32.389 32.500 0.070 0.000 0.713 441 K HN 0.004 nan 8.250 nan 0.000 0.442 442 S N 0.995 116.728 115.700 0.056 0.000 2.368 442 S HA -0.138 4.333 4.470 0.001 0.000 0.225 442 S C 1.833 176.467 174.600 0.056 0.000 1.030 442 S CA 1.035 59.268 58.200 0.056 0.000 0.999 442 S CB -0.117 63.093 63.200 0.018 0.000 0.844 442 S HN 0.268 nan 8.310 nan 0.000 0.459 443 Q N 0.738 120.514 119.800 -0.039 0.000 2.119 443 Q HA 0.014 4.355 4.340 0.001 0.000 0.201 443 Q C 2.418 178.490 176.000 0.119 0.000 0.972 443 Q CA 0.890 56.676 55.803 -0.029 0.000 0.847 443 Q CB -0.766 27.649 28.738 -0.538 0.000 0.903 443 Q HN 0.456 nan 8.270 nan 0.000 0.433 444 V N 0.108 120.074 119.914 0.087 0.000 2.427 444 V HA -0.144 3.977 4.120 0.001 0.000 0.248 444 V C 2.258 178.381 176.094 0.048 0.000 1.051 444 V CA 1.839 64.192 62.300 0.088 0.000 1.048 444 V CB -1.087 30.781 31.823 0.076 0.000 0.666 444 V HN 0.401 nan 8.190 nan 0.000 0.456 445 G N -0.828 108.031 108.800 0.099 0.000 2.403 445 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 445 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 445 G C 1.521 176.552 174.900 0.219 0.000 1.154 445 G CA 0.734 45.914 45.100 0.134 0.000 0.784 445 G HN 0.449 nan 8.290 nan 0.000 0.538 446 F N 1.575 121.565 119.950 0.068 0.000 2.134 446 F HA 0.017 4.545 4.527 0.001 0.000 0.299 446 F C 2.354 178.190 175.800 0.060 0.000 1.097 446 F CA 0.876 58.916 58.000 0.067 0.000 1.264 446 F CB -0.192 38.825 39.000 0.028 0.000 1.001 446 F HN 0.112 nan 8.300 nan 0.000 0.479 447 I N -0.245 120.322 120.570 -0.006 0.000 2.277 447 I HA -0.230 3.940 4.170 0.001 0.000 0.243 447 I C 1.999 178.078 176.117 -0.063 0.000 1.094 447 I CA 1.268 62.509 61.300 -0.098 0.000 1.393 447 I CB -0.591 37.416 38.000 0.011 0.000 1.078 447 I HN -0.019 nan 8.210 nan 0.000 0.417 448 D N 0.317 120.635 120.400 -0.137 0.000 2.144 448 D HA -0.182 4.459 4.640 0.001 0.000 0.199 448 D C 1.829 177.971 176.300 -0.264 0.000 0.984 448 D CA 1.724 55.553 54.000 -0.285 0.000 0.834 448 D CB -0.086 40.383 40.800 -0.553 0.000 0.955 448 D HN 0.380 nan 8.370 nan 0.000 0.465 449 Y N -0.711 119.637 120.300 0.079 0.000 2.507 449 Y HA 0.307 4.858 4.550 0.001 0.000 0.263 449 Y C 2.056 178.003 175.900 0.079 0.000 1.093 449 Y CA -0.107 58.047 58.100 0.091 0.000 1.285 449 Y CB 0.427 38.946 38.460 0.098 0.000 1.115 449 Y HN -0.079 nan 8.280 nan 0.000 0.533 450 I N -2.302 118.331 120.570 0.105 0.000 3.534 450 I HA -0.046 4.125 4.170 0.001 0.000 0.251 450 I C 1.805 177.850 176.117 -0.120 0.000 1.136 450 I CA 0.281 61.551 61.300 -0.050 0.000 1.475 450 I CB -0.309 37.577 38.000 -0.189 0.000 1.526 450 I HN -0.256 nan 8.210 nan 0.000 0.454 451 V N 0.982 120.695 119.914 -0.334 0.000 2.295 451 V HA -0.327 3.794 4.120 0.001 0.000 0.246 451 V C 2.493 178.653 176.094 0.111 0.000 1.049 451 V CA 2.560 64.749 62.300 -0.184 0.000 1.024 451 V CB -1.002 30.580 31.823 -0.402 0.000 0.648 451 V HN 0.472 nan 8.190 nan 0.000 0.447 452 H N 1.080 120.154 119.070 0.008 0.000 2.321 452 H HA -0.073 4.483 4.556 0.001 0.000 0.300 452 H C -0.135 175.265 175.328 0.121 0.000 1.087 452 H CA 2.069 58.164 56.048 0.078 0.000 1.319 452 H CB -1.165 28.610 29.762 0.021 0.000 1.379 452 H HN 0.324 nan 8.280 nan 0.000 0.501 453 P HA -0.156 nan 4.420 nan 0.000 0.216 453 P C 1.590 178.906 177.300 0.028 0.000 1.150 453 P CA 1.080 64.220 63.100 0.066 0.000 0.837 453 P CB -0.025 31.771 31.700 0.161 0.000 0.786 454 L N -1.658 119.601 121.223 0.060 0.000 1.988 454 L HA -0.037 4.304 4.340 0.001 0.000 0.207 454 L C 2.036 178.858 176.870 -0.080 0.000 1.071 454 L CA 1.779 56.612 54.840 -0.011 0.000 0.744 454 L CB -1.487 40.546 42.059 -0.042 0.000 0.893 454 L HN -0.055 nan 8.230 nan 0.000 0.433 455 W N 0.372 121.639 121.300 -0.055 0.000 2.392 455 W HA -0.142 4.519 4.660 0.001 0.000 0.279 455 W C 2.612 179.105 176.519 -0.044 0.000 1.225 455 W CA 1.378 58.706 57.345 -0.028 0.000 1.233 455 W CB -0.113 29.298 29.460 -0.083 0.000 1.122 455 W HN 0.344 nan 8.180 nan 0.000 0.561 456 E N -0.362 119.837 120.200 -0.002 0.000 2.072 456 E HA -0.180 4.171 4.350 0.001 0.000 0.191 456 E C 1.793 178.396 176.600 0.005 0.000 0.985 456 E CA 1.854 58.197 56.400 -0.095 0.000 0.801 456 E CB -0.107 29.427 29.700 -0.277 0.000 0.750 456 E HN 0.090 nan 8.360 nan 0.000 0.452 457 T N 0.653 115.218 114.554 0.018 0.000 2.857 457 T HA -0.140 4.211 4.350 0.001 0.000 0.266 457 T C 1.212 175.940 174.700 0.047 0.000 1.048 457 T CA 0.920 63.032 62.100 0.020 0.000 1.139 457 T CB -0.376 68.501 68.868 0.015 0.000 0.874 457 T HN 0.432 nan 8.240 nan 0.000 0.455 458 W N 2.204 123.438 121.300 -0.111 0.000 2.388 458 W HA -0.065 4.596 4.660 0.001 0.000 0.294 458 W C 2.377 178.872 176.519 -0.039 0.000 1.212 458 W CA 1.096 58.368 57.345 -0.122 0.000 1.271 458 W CB -0.439 28.853 29.460 -0.280 0.000 1.126 458 W HN 0.290 nan 8.180 nan 0.000 0.535 459 A N 0.608 123.508 122.820 0.133 0.000 1.940 459 A HA -0.265 4.056 4.320 0.001 0.000 0.219 459 A C 1.605 179.136 177.584 -0.088 0.000 1.176 459 A CA 2.290 54.350 52.037 0.039 0.000 0.631 459 A CB -1.135 17.925 19.000 0.101 0.000 0.814 459 A HN 0.309 nan 8.150 nan 0.000 0.446 460 D N -0.837 119.516 120.400 -0.078 0.000 2.097 460 D HA -0.124 4.517 4.640 0.001 0.000 0.195 460 D C 1.817 178.022 176.300 -0.159 0.000 0.989 460 D CA 1.229 55.174 54.000 -0.092 0.000 0.827 460 D CB -0.142 40.621 40.800 -0.063 0.000 0.966 460 D HN 0.301 nan 8.370 nan 0.000 0.456 461 L N 0.273 121.350 121.223 -0.243 0.000 1.994 461 L HA -0.093 4.248 4.340 0.001 0.000 0.208 461 L C 1.931 178.576 176.870 -0.375 0.000 1.071 461 L CA 1.412 56.058 54.840 -0.324 0.000 0.745 461 L CB -0.492 41.299 42.059 -0.448 0.000 0.892 461 L HN 0.143 nan 8.230 nan 0.000 0.431 462 V N -1.637 117.965 119.914 -0.520 0.000 3.499 462 V HA 0.085 4.206 4.120 0.001 0.000 0.308 462 V C 0.988 176.949 176.094 -0.221 0.000 1.319 462 V CA -0.216 61.841 62.300 -0.405 0.000 1.194 462 V CB -1.554 29.959 31.823 -0.516 0.000 1.072 462 V HN 0.566 nan 8.190 nan 0.000 0.426 463 Q N 3.100 122.793 119.800 -0.178 0.000 2.368 463 Q HA -0.004 4.336 4.340 0.001 0.000 0.331 463 Q C -1.478 174.470 176.000 -0.088 0.000 1.086 463 Q CA 0.045 55.784 55.803 -0.107 0.000 1.031 463 Q CB 0.920 29.605 28.738 -0.090 0.000 1.125 463 Q HN 0.514 nan 8.270 nan 0.000 0.389 464 P HA 0.127 nan 4.420 nan 0.000 0.266 464 P C -0.609 176.665 177.300 -0.044 0.000 1.561 464 P CA -0.175 62.896 63.100 -0.048 0.000 1.089 464 P CB 0.505 32.184 31.700 -0.036 0.000 1.534 465 D N 1.316 121.684 120.400 -0.054 0.000 2.221 465 D HA -0.103 4.538 4.640 0.001 0.000 0.204 465 D C 1.563 177.846 176.300 -0.029 0.000 0.982 465 D CA 1.207 55.183 54.000 -0.040 0.000 0.857 465 D CB -0.115 40.662 40.800 -0.039 0.000 0.934 465 D HN 0.265 nan 8.370 nan 0.000 0.475 466 A N 0.278 123.097 122.820 -0.003 0.000 2.387 466 A HA 0.044 4.365 4.320 0.001 0.000 0.234 466 A C 1.843 179.418 177.584 -0.015 0.000 1.253 466 A CA -0.063 51.991 52.037 0.027 0.000 0.894 466 A CB 0.206 19.349 19.000 0.239 0.000 0.963 466 A HN -0.074 nan 8.150 nan 0.000 0.508 467 Q N 1.080 120.866 119.800 -0.023 0.000 2.135 467 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 467 Q C 0.972 176.947 176.000 -0.041 0.000 0.981 467 Q CA 2.317 58.108 55.803 -0.020 0.000 0.856 467 Q CB -0.239 28.490 28.738 -0.016 0.000 0.902 467 Q HN 0.604 nan 8.270 nan 0.000 0.425 468 D N -0.523 119.835 120.400 -0.070 0.000 2.097 468 D HA -0.117 4.524 4.640 0.001 0.000 0.195 468 D C 1.842 178.068 176.300 -0.123 0.000 0.989 468 D CA 1.174 55.126 54.000 -0.080 0.000 0.827 468 D CB -0.194 40.554 40.800 -0.086 0.000 0.966 468 D HN 0.344 nan 8.370 nan 0.000 0.456 469 I N 0.210 120.644 120.570 -0.227 0.000 2.226 469 I HA -0.238 3.933 4.170 0.001 0.000 0.245 469 I C 2.249 178.227 176.117 -0.232 0.000 1.100 469 I CA 0.463 61.554 61.300 -0.349 0.000 1.374 469 I CB -0.065 37.542 38.000 -0.655 0.000 1.057 469 I HN 0.003 nan 8.210 nan 0.000 0.413 470 L N 0.612 121.761 121.223 -0.123 0.000 2.083 470 L HA -0.251 4.090 4.340 0.001 0.000 0.209 470 L C 1.964 178.840 176.870 0.010 0.000 1.083 470 L CA 1.957 56.783 54.840 -0.023 0.000 0.752 470 L CB -0.731 41.350 42.059 0.037 0.000 0.899 470 L HN 0.221 nan 8.230 nan 0.000 0.433 471 D N -1.580 118.815 120.400 -0.009 0.000 2.123 471 D HA -0.129 4.512 4.640 0.001 0.000 0.200 471 D C 2.027 178.333 176.300 0.010 0.000 0.976 471 D CA 1.731 55.737 54.000 0.011 0.000 0.831 471 D CB -0.173 40.630 40.800 0.004 0.000 0.974 471 D HN 0.316 nan 8.370 nan 0.000 0.469 472 T N 1.652 116.197 114.554 -0.014 0.000 2.788 472 T HA -0.146 4.204 4.350 0.001 0.000 0.268 472 T C 1.949 176.653 174.700 0.007 0.000 1.044 472 T CA 0.527 62.628 62.100 0.002 0.000 1.139 472 T CB -0.301 68.566 68.868 -0.002 0.000 0.867 472 T HN 0.029 nan 8.240 nan 0.000 0.454 473 L N 1.461 122.662 121.223 -0.036 0.000 2.017 473 L HA -0.065 4.276 4.340 0.001 0.000 0.208 473 L C 2.241 179.142 176.870 0.051 0.000 1.073 473 L CA 1.854 56.676 54.840 -0.031 0.000 0.745 473 L CB -0.621 41.399 42.059 -0.066 0.000 0.894 473 L HN 0.234 nan 8.230 nan 0.000 0.432 474 E N -0.687 119.548 120.200 0.059 0.000 2.150 474 E HA -0.190 4.161 4.350 0.001 0.000 0.193 474 E C 1.717 178.363 176.600 0.077 0.000 0.985 474 E CA 1.117 57.546 56.400 0.048 0.000 0.814 474 E CB -0.081 29.638 29.700 0.032 0.000 0.752 474 E HN 0.570 nan 8.360 nan 0.000 0.466 475 D N 0.520 120.972 120.400 0.086 0.000 2.091 475 D HA -0.097 4.543 4.640 0.001 0.000 0.199 475 D C 1.624 178.039 176.300 0.192 0.000 0.980 475 D CA 0.711 54.780 54.000 0.114 0.000 0.831 475 D CB -0.344 40.506 40.800 0.084 0.000 0.987 475 D HN 0.073 nan 8.370 nan 0.000 0.460 476 N N 1.002 119.829 118.700 0.212 0.000 2.205 476 N HA -0.160 4.581 4.740 0.001 0.000 0.186 476 N C 1.780 177.595 175.510 0.509 0.000 1.015 476 N CA 0.465 53.740 53.050 0.374 0.000 0.862 476 N CB -0.142 38.612 38.487 0.444 0.000 0.986 476 N HN 0.174 nan 8.380 nan 0.000 0.429 477 R N 1.498 122.200 120.500 0.337 0.000 2.070 477 R HA -0.004 4.336 4.340 0.001 0.000 0.233 477 R C 1.342 177.800 176.300 0.264 0.000 1.137 477 R CA 1.130 57.403 56.100 0.288 0.000 0.945 477 R CB -0.465 29.912 30.300 0.128 0.000 0.845 477 R HN 0.238 nan 8.270 nan 0.000 0.430 478 N N 0.114 118.930 118.700 0.193 0.000 2.149 478 N HA -0.213 4.528 4.740 0.001 0.000 0.188 478 N C 1.510 177.118 175.510 0.163 0.000 1.019 478 N CA 1.373 54.507 53.050 0.140 0.000 0.857 478 N CB -0.619 37.929 38.487 0.101 0.000 0.997 478 N HN 0.342 nan 8.380 nan 0.000 0.426 479 W N 1.331 122.664 121.300 0.055 0.000 2.333 479 W HA -0.212 4.448 4.660 0.001 0.000 0.316 479 W C 1.946 178.439 176.519 -0.044 0.000 1.215 479 W CA 1.374 58.708 57.345 -0.019 0.000 1.278 479 W CB -0.774 28.647 29.460 -0.064 0.000 1.154 479 W HN 0.025 nan 8.180 nan 0.000 0.486 480 Y N 0.680 121.146 120.300 0.276 0.000 2.274 480 Y HA -0.281 4.269 4.550 0.001 0.000 0.290 480 Y C 2.651 178.496 175.900 -0.091 0.000 1.145 480 Y CA 2.227 60.356 58.100 0.049 0.000 1.203 480 Y CB -1.099 37.502 38.460 0.236 0.000 0.984 480 Y HN 0.129 nan 8.280 nan 0.000 0.533 481 Q N 0.372 120.241 119.800 0.115 0.000 2.084 481 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 481 Q C 2.367 178.332 176.000 -0.058 0.000 0.978 481 Q CA 2.365 58.191 55.803 0.039 0.000 0.844 481 Q CB -0.540 28.226 28.738 0.046 0.000 0.898 481 Q HN 0.400 nan 8.270 nan 0.000 0.426 482 S N -0.855 114.761 115.700 -0.140 0.000 2.423 482 S HA -0.063 4.407 4.470 0.001 0.000 0.231 482 S C 1.614 176.050 174.600 -0.272 0.000 1.014 482 S CA 0.991 59.075 58.200 -0.193 0.000 0.965 482 S CB -0.208 62.857 63.200 -0.225 0.000 0.785 482 S HN 0.376 nan 8.310 nan 0.000 0.495 483 M N 1.393 120.742 119.600 -0.419 0.000 2.682 483 M HA 0.361 4.841 4.480 0.001 0.000 0.235 483 M C 0.111 176.291 176.300 -0.200 0.000 1.114 483 M CA 0.098 55.139 55.300 -0.432 0.000 1.053 483 M CB -1.110 31.018 32.600 -0.785 0.000 1.599 483 M HN 0.343 nan 8.290 nan 0.000 0.520 484 I N 1.989 122.490 120.570 -0.117 0.000 2.452 484 I HA 0.068 4.238 4.170 0.001 0.000 0.287 484 I C -1.393 174.695 176.117 -0.048 0.000 1.079 484 I CA -1.462 59.811 61.300 -0.044 0.000 1.387 484 I CB 0.005 37.997 38.000 -0.013 0.000 1.404 484 I HN 0.029 nan 8.210 nan 0.000 0.522 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 485 P CB 0.000 31.693 31.700 -0.011 0.000 0.726