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 3bhu_1_D DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.611 174.600 0.018 0.000 1.055 171 S CA 0.000 58.202 58.200 0.003 0.000 1.107 171 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 172 V N 2.882 122.812 119.914 0.028 0.000 2.490 172 V HA -0.121 3.998 4.120 -0.001 0.000 0.250 172 V C 1.422 177.544 176.094 0.047 0.000 1.061 172 V CA 2.669 64.997 62.300 0.047 0.000 1.064 172 V CB -0.708 31.142 31.823 0.045 0.000 0.670 172 V HN 0.644 nan 8.190 nan 0.000 0.461 173 N N 0.371 119.089 118.700 0.029 0.000 2.585 173 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 173 N C 0.776 176.301 175.510 0.026 0.000 1.102 173 N CA 1.122 54.187 53.050 0.025 0.000 0.920 173 N CB 0.007 38.504 38.487 0.018 0.000 0.963 173 N HN 0.810 nan 8.380 nan 0.000 0.447 174 E N -0.382 119.834 120.200 0.026 0.000 2.968 174 E HA 0.196 4.545 4.350 -0.001 0.000 0.202 174 E C -0.793 175.812 176.600 0.009 0.000 0.979 174 E CA -0.290 56.116 56.400 0.009 0.000 1.192 174 E CB 0.813 30.497 29.700 -0.026 0.000 1.059 174 E HN -0.065 nan 8.360 nan 0.000 0.470 175 V N 1.524 121.503 119.914 0.107 0.000 2.595 175 V HA 0.226 4.345 4.120 -0.001 0.000 0.269 175 V C -2.261 173.967 176.094 0.222 0.000 0.982 175 V CA -1.982 60.413 62.300 0.159 0.000 0.873 175 V CB 1.896 33.831 31.823 0.188 0.000 1.051 175 V HN -0.060 nan 8.190 nan 0.000 0.466 176 P HA -0.144 nan 4.420 nan 0.000 0.216 176 P C 0.807 178.186 177.300 0.132 0.000 1.157 176 P CA 1.816 65.019 63.100 0.172 0.000 0.880 176 P CB 0.283 32.021 31.700 0.064 0.000 0.791 177 D N -3.397 116.969 120.400 -0.057 0.000 2.371 177 D HA -0.075 4.564 4.640 -0.001 0.000 0.221 177 D C 0.835 176.761 176.300 -0.624 0.000 0.986 177 D CA 0.929 54.691 54.000 -0.396 0.000 0.899 177 D CB -0.293 40.131 40.800 -0.626 0.000 0.902 177 D HN 0.357 nan 8.370 nan 0.000 0.530 178 Y N -1.652 118.672 120.300 0.041 0.000 2.425 178 Y HA 0.067 4.616 4.550 -0.001 0.000 0.261 178 Y C 2.008 177.918 175.900 0.016 0.000 1.084 178 Y CA -0.293 57.815 58.100 0.013 0.000 1.248 178 Y CB -0.250 38.224 38.460 0.024 0.000 1.270 178 Y HN 0.168 nan 8.280 nan 0.000 0.524 179 H N 0.238 119.396 119.070 0.146 0.000 2.457 179 H HA -0.100 4.456 4.556 -0.001 0.000 0.297 179 H C 0.988 176.400 175.328 0.139 0.000 1.092 179 H CA 1.801 57.925 56.048 0.126 0.000 1.309 179 H CB -0.019 29.797 29.762 0.089 0.000 1.382 179 H HN 0.435 nan 8.280 nan 0.000 0.535 180 E N 0.687 120.663 120.200 -0.372 0.000 2.028 180 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 180 E C 1.921 178.550 176.600 0.048 0.000 0.984 180 E CA 0.903 57.209 56.400 -0.156 0.000 0.800 180 E CB 0.153 29.711 29.700 -0.238 0.000 0.758 180 E HN 0.479 nan 8.360 nan 0.000 0.448 181 D N 0.768 121.191 120.400 0.039 0.000 2.123 181 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 181 D C 2.008 178.401 176.300 0.155 0.000 0.992 181 D CA 0.943 55.002 54.000 0.098 0.000 0.833 181 D CB -0.219 40.641 40.800 0.100 0.000 0.954 181 D HN 0.193 nan 8.370 nan 0.000 0.455 182 I N 0.171 120.841 120.570 0.167 0.000 2.179 182 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 182 I C 2.412 178.641 176.117 0.186 0.000 1.088 182 I CA 1.089 62.496 61.300 0.179 0.000 1.357 182 I CB -0.252 37.838 38.000 0.150 0.000 1.051 182 I HN 0.071 nan 8.210 nan 0.000 0.409 183 H N 0.820 119.961 119.070 0.118 0.000 2.290 183 H HA -0.181 4.375 4.556 -0.001 0.000 0.298 183 H C 2.271 177.709 175.328 0.183 0.000 1.087 183 H CA 2.555 58.689 56.048 0.143 0.000 1.291 183 H CB -0.303 29.567 29.762 0.180 0.000 1.369 183 H HN 0.099 nan 8.280 nan 0.000 0.492 184 T N -0.117 114.545 114.554 0.179 0.000 2.665 184 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 184 T C 1.616 176.382 174.700 0.110 0.000 1.035 184 T CA 1.751 63.923 62.100 0.121 0.000 1.151 184 T CB -0.740 68.221 68.868 0.154 0.000 0.862 184 T HN 0.431 nan 8.240 nan 0.000 0.438 185 Y N 1.525 121.838 120.300 0.022 0.000 2.163 185 Y HA -0.007 4.542 4.550 -0.001 0.000 0.288 185 Y C 2.039 177.945 175.900 0.011 0.000 1.136 185 Y CA 0.922 59.033 58.100 0.019 0.000 1.147 185 Y CB -0.569 37.904 38.460 0.021 0.000 0.987 185 Y HN 0.141 nan 8.280 nan 0.000 0.509 186 L N -0.381 120.805 121.223 -0.062 0.000 2.083 186 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 186 L C 2.614 179.520 176.870 0.060 0.000 1.083 186 L CA 1.116 55.876 54.840 -0.134 0.000 0.752 186 L CB -0.498 41.374 42.059 -0.310 0.000 0.899 186 L HN 0.109 nan 8.230 nan 0.000 0.433 187 R N 0.153 120.684 120.500 0.051 0.000 2.096 187 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 187 R C 2.056 178.356 176.300 -0.001 0.000 1.127 187 R CA 1.403 57.527 56.100 0.040 0.000 0.968 187 R CB -0.400 29.848 30.300 -0.086 0.000 0.861 187 R HN 0.538 nan 8.270 nan 0.000 0.440 188 E N -0.065 120.106 120.200 -0.048 0.000 2.107 188 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 188 E C 1.607 178.135 176.600 -0.120 0.000 0.982 188 E CA 0.760 57.121 56.400 -0.066 0.000 0.809 188 E CB 0.152 29.825 29.700 -0.044 0.000 0.756 188 E HN 0.034 nan 8.360 nan 0.000 0.459 189 M N 1.299 120.759 119.600 -0.233 0.000 2.349 189 M HA -0.072 4.407 4.480 -0.001 0.000 0.266 189 M C 2.062 178.316 176.300 -0.076 0.000 1.076 189 M CA 1.322 56.486 55.300 -0.227 0.000 1.126 189 M CB -0.683 31.675 32.600 -0.403 0.000 1.392 189 M HN 0.293 nan 8.290 nan 0.000 0.440 190 E N -0.086 120.111 120.200 -0.004 0.000 2.150 190 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 190 E C 1.807 178.424 176.600 0.028 0.000 0.985 190 E CA 1.224 57.656 56.400 0.054 0.000 0.814 190 E CB -0.537 29.242 29.700 0.132 0.000 0.752 190 E HN 0.237 nan 8.360 nan 0.000 0.466 191 V N 1.607 121.528 119.914 0.011 0.000 2.427 191 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 191 V C 2.264 178.361 176.094 0.005 0.000 1.051 191 V CA 2.045 64.351 62.300 0.010 0.000 1.048 191 V CB -0.414 31.414 31.823 0.008 0.000 0.666 191 V HN 0.257 nan 8.190 nan 0.000 0.456 192 K N -0.892 119.503 120.400 -0.008 0.000 2.155 192 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 192 K C 1.894 178.495 176.600 0.002 0.000 1.052 192 K CA 1.474 57.757 56.287 -0.006 0.000 0.948 192 K CB -0.233 32.255 32.500 -0.019 0.000 0.728 192 K HN 0.435 nan 8.250 nan 0.000 0.448 193 C N 1.293 120.596 119.300 0.006 0.000 2.697 193 C HA 0.124 4.583 4.460 -0.001 0.000 0.267 193 C C 0.944 175.956 174.990 0.037 0.000 1.278 193 C CA -0.748 58.283 59.018 0.022 0.000 1.708 193 C CB -0.799 26.955 27.740 0.024 0.000 1.860 193 C HN 0.301 nan 8.230 nan 0.000 0.589 194 K N 3.037 123.457 120.400 0.034 0.000 2.436 194 K HA 0.082 4.401 4.320 -0.001 0.000 0.282 194 K C -1.995 174.633 176.600 0.048 0.000 1.044 194 K CA -0.705 55.609 56.287 0.044 0.000 1.028 194 K CB 0.504 33.026 32.500 0.035 0.000 0.919 194 K HN 0.195 nan 8.250 nan 0.000 0.474 195 P HA -0.023 nan 4.420 nan 0.000 0.272 195 P C -1.298 176.065 177.300 0.104 0.000 1.230 195 P CA -0.201 62.950 63.100 0.084 0.000 0.788 195 P CB 0.449 32.232 31.700 0.138 0.000 0.949 196 K N 0.716 121.186 120.400 0.118 0.000 2.412 196 K HA 0.124 4.443 4.320 -0.001 0.000 0.281 196 K C 0.618 177.310 176.600 0.153 0.000 1.027 196 K CA -0.491 55.864 56.287 0.113 0.000 0.989 196 K CB 0.347 32.899 32.500 0.088 0.000 0.935 196 K HN 0.037 nan 8.250 nan 0.000 0.475 197 V N 3.808 123.754 119.914 0.053 0.000 2.407 197 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 197 V C 2.165 178.227 176.094 -0.053 0.000 1.055 197 V CA 2.306 64.600 62.300 -0.011 0.000 1.049 197 V CB -0.659 31.130 31.823 -0.057 0.000 0.662 197 V HN 1.105 nan 8.190 nan 0.000 0.455 198 G N -0.625 108.163 108.800 -0.020 0.000 2.572 198 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 198 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 198 G C 1.343 176.210 174.900 -0.056 0.000 1.133 198 G CA 0.673 45.746 45.100 -0.046 0.000 0.791 198 G HN 0.701 nan 8.290 nan 0.000 0.538 199 Y N 0.472 120.762 120.300 -0.018 0.000 2.215 199 Y HA -0.269 4.281 4.550 -0.001 0.000 0.282 199 Y C 2.268 178.164 175.900 -0.008 0.000 1.207 199 Y CA 1.714 59.807 58.100 -0.013 0.000 1.196 199 Y CB -0.594 37.861 38.460 -0.007 0.000 0.969 199 Y HN 0.197 nan 8.280 nan 0.000 0.528 200 M N 0.910 120.322 119.600 -0.314 0.000 2.296 200 M HA -0.050 4.430 4.480 -0.001 0.000 0.265 200 M C 1.740 178.013 176.300 -0.046 0.000 1.064 200 M CA 1.554 56.753 55.300 -0.168 0.000 1.109 200 M CB -0.404 32.017 32.600 -0.299 0.000 1.396 200 M HN 0.271 nan 8.290 nan 0.000 0.430 201 K N -0.518 119.849 120.400 -0.055 0.000 2.283 201 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 201 K C 1.345 177.947 176.600 0.003 0.000 1.048 201 K CA 0.840 57.111 56.287 -0.027 0.000 0.948 201 K CB 0.041 32.520 32.500 -0.036 0.000 0.742 201 K HN 0.167 nan 8.250 nan 0.000 0.458 202 K N 0.420 120.839 120.400 0.031 0.000 2.374 202 K HA 0.086 4.405 4.320 -0.001 0.000 0.196 202 K C 0.008 176.638 176.600 0.051 0.000 1.023 202 K CA 0.286 56.596 56.287 0.039 0.000 1.103 202 K CB 0.662 33.191 32.500 0.048 0.000 0.848 202 K HN 0.123 nan 8.250 nan 0.000 0.528 203 Q N 1.366 121.209 119.800 0.072 0.000 2.390 203 Q HA 0.158 4.497 4.340 -0.001 0.000 0.249 203 Q C -1.932 174.096 176.000 0.045 0.000 0.996 203 Q CA -1.602 54.246 55.803 0.076 0.000 0.899 203 Q CB 1.409 30.226 28.738 0.131 0.000 1.216 203 Q HN -0.054 nan 8.270 nan 0.000 0.465 204 P HA -0.072 nan 4.420 nan 0.000 0.222 204 P C 0.488 177.801 177.300 0.023 0.000 1.153 204 P CA 0.926 64.038 63.100 0.021 0.000 0.798 204 P CB 0.537 32.246 31.700 0.015 0.000 0.796 205 D N -1.155 119.264 120.400 0.031 0.000 2.389 205 D HA 0.122 4.761 4.640 -0.001 0.000 0.206 205 D C 0.688 177.010 176.300 0.037 0.000 1.055 205 D CA 0.042 54.060 54.000 0.031 0.000 0.856 205 D CB 0.245 41.064 40.800 0.032 0.000 0.957 205 D HN 0.180 nan 8.370 nan 0.000 0.509 206 I N -2.189 118.411 120.570 0.049 0.000 2.892 206 I HA 0.658 4.827 4.170 -0.001 0.000 0.306 206 I C -0.430 175.716 176.117 0.049 0.000 1.078 206 I CA -0.800 60.535 61.300 0.058 0.000 1.032 206 I CB 2.318 40.370 38.000 0.086 0.000 1.229 206 I HN -0.200 nan 8.210 nan 0.000 0.435 207 T N -1.009 113.570 114.554 0.041 0.000 2.838 207 T HA 0.392 4.741 4.350 -0.001 0.000 0.292 207 T C 0.407 175.115 174.700 0.015 0.000 1.113 207 T CA -0.810 61.300 62.100 0.016 0.000 1.008 207 T CB 1.455 70.327 68.868 0.006 0.000 1.259 207 T HN 0.619 nan 8.240 nan 0.000 0.520 208 N N 0.696 119.387 118.700 -0.015 0.000 2.166 208 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 208 N C 2.007 177.533 175.510 0.027 0.000 1.019 208 N CA 1.558 54.601 53.050 -0.012 0.000 0.856 208 N CB -0.607 37.856 38.487 -0.040 0.000 0.993 208 N HN 0.662 nan 8.380 nan 0.000 0.426 209 S N 0.551 116.263 115.700 0.021 0.000 2.368 209 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 209 S C 1.957 176.587 174.600 0.049 0.000 1.030 209 S CA 0.837 59.056 58.200 0.032 0.000 0.999 209 S CB -0.032 63.175 63.200 0.012 0.000 0.844 209 S HN 0.211 nan 8.310 nan 0.000 0.459 210 M N 0.573 120.200 119.600 0.046 0.000 2.117 210 M HA -0.054 4.425 4.480 -0.001 0.000 0.262 210 M C 2.540 178.888 176.300 0.079 0.000 1.065 210 M CA 1.519 56.852 55.300 0.055 0.000 1.114 210 M CB -0.413 32.218 32.600 0.051 0.000 1.361 210 M HN 0.307 nan 8.290 nan 0.000 0.408 211 R N 0.622 121.176 120.500 0.090 0.000 2.096 211 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 211 R C 2.125 178.494 176.300 0.116 0.000 1.127 211 R CA 1.587 57.756 56.100 0.115 0.000 0.968 211 R CB -0.219 30.154 30.300 0.121 0.000 0.861 211 R HN 0.372 nan 8.270 nan 0.000 0.440 212 A N 1.162 124.048 122.820 0.109 0.000 1.877 212 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 212 A C 2.140 179.805 177.584 0.135 0.000 1.186 212 A CA 1.416 53.530 52.037 0.128 0.000 0.620 212 A CB -0.506 18.591 19.000 0.162 0.000 0.822 212 A HN 0.344 nan 8.150 nan 0.000 0.443 213 I N -0.827 119.817 120.570 0.122 0.000 2.208 213 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 213 I C 2.434 178.653 176.117 0.171 0.000 1.097 213 I CA 1.323 62.698 61.300 0.125 0.000 1.363 213 I CB -0.267 37.779 38.000 0.078 0.000 1.051 213 I HN 0.403 nan 8.210 nan 0.000 0.413 214 L N 0.192 121.515 121.223 0.166 0.000 2.027 214 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 214 L C 2.384 179.432 176.870 0.296 0.000 1.074 214 L CA 1.751 56.735 54.840 0.240 0.000 0.745 214 L CB -0.396 41.774 42.059 0.186 0.000 0.898 214 L HN -0.030 nan 8.230 nan 0.000 0.433 215 V N -0.080 119.944 119.914 0.185 0.000 2.358 215 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 215 V C 2.407 178.565 176.094 0.107 0.000 1.047 215 V CA 1.988 64.360 62.300 0.119 0.000 1.035 215 V CB -0.843 31.016 31.823 0.059 0.000 0.658 215 V HN 0.592 nan 8.190 nan 0.000 0.452 216 D N -1.202 119.278 120.400 0.132 0.000 2.144 216 D HA -0.249 4.390 4.640 -0.001 0.000 0.199 216 D C 2.001 178.406 176.300 0.174 0.000 0.984 216 D CA 1.467 55.541 54.000 0.123 0.000 0.834 216 D CB 0.002 40.879 40.800 0.130 0.000 0.955 216 D HN 0.624 nan 8.370 nan 0.000 0.465 217 W N 1.524 122.858 121.300 0.055 0.000 2.388 217 W HA -0.055 4.605 4.660 -0.001 0.000 0.294 217 W C 2.072 178.637 176.519 0.077 0.000 1.212 217 W CA 0.833 58.217 57.345 0.065 0.000 1.271 217 W CB -0.515 28.985 29.460 0.068 0.000 1.126 217 W HN -0.079 nan 8.180 nan 0.000 0.535 218 L N -0.055 121.119 121.223 -0.081 0.000 2.131 218 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 218 L C 2.266 179.028 176.870 -0.180 0.000 1.092 218 L CA 0.991 55.669 54.840 -0.270 0.000 0.759 218 L CB -1.156 40.861 42.059 -0.070 0.000 0.903 218 L HN -0.139 nan 8.230 nan 0.000 0.435 219 V N -0.052 119.816 119.914 -0.076 0.000 2.295 219 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 219 V C 2.386 178.450 176.094 -0.050 0.000 1.049 219 V CA 1.854 64.132 62.300 -0.036 0.000 1.024 219 V CB -0.470 31.358 31.823 0.008 0.000 0.648 219 V HN 0.474 nan 8.190 nan 0.000 0.447 220 E N -0.185 119.972 120.200 -0.071 0.000 2.077 220 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 220 E C 2.272 178.800 176.600 -0.121 0.000 0.989 220 E CA 1.499 57.859 56.400 -0.067 0.000 0.800 220 E CB -0.241 29.449 29.700 -0.017 0.000 0.746 220 E HN 0.457 nan 8.360 nan 0.000 0.452 221 V N 0.936 120.687 119.914 -0.270 0.000 2.343 221 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 221 V C 2.375 178.461 176.094 -0.012 0.000 1.051 221 V CA 2.008 64.186 62.300 -0.202 0.000 1.036 221 V CB -0.964 30.554 31.823 -0.508 0.000 0.654 221 V HN 0.411 nan 8.190 nan 0.000 0.451 222 G N -0.599 108.175 108.800 -0.045 0.000 2.440 222 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 222 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 222 G C 1.505 176.432 174.900 0.046 0.000 1.154 222 G CA 0.691 45.807 45.100 0.028 0.000 0.767 222 G HN 0.464 nan 8.290 nan 0.000 0.552 223 E N 0.276 120.484 120.200 0.013 0.000 2.107 223 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 223 E C 2.327 178.908 176.600 -0.032 0.000 0.982 223 E CA 0.975 57.381 56.400 0.011 0.000 0.809 223 E CB -0.216 29.490 29.700 0.009 0.000 0.756 223 E HN 0.549 nan 8.360 nan 0.000 0.459 224 E N -0.105 120.048 120.200 -0.078 0.000 2.077 224 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 224 E C 0.966 177.349 176.600 -0.361 0.000 0.989 224 E CA 1.164 57.426 56.400 -0.231 0.000 0.800 224 E CB -0.221 29.302 29.700 -0.296 0.000 0.746 224 E HN 0.286 nan 8.360 nan 0.000 0.452 225 Y N 0.440 120.700 120.300 -0.067 0.000 2.493 225 Y HA 0.320 4.869 4.550 -0.001 0.000 0.275 225 Y C -0.128 175.753 175.900 -0.032 0.000 1.183 225 Y CA -0.009 58.049 58.100 -0.070 0.000 1.258 225 Y CB 0.180 38.564 38.460 -0.127 0.000 1.108 225 Y HN -0.123 nan 8.280 nan 0.000 0.521 226 K N 0.775 121.215 120.400 0.067 0.000 3.156 226 K HA -0.213 4.107 4.320 -0.001 0.000 0.266 226 K C -0.647 176.009 176.600 0.094 0.000 0.966 226 K CA 0.226 56.549 56.287 0.060 0.000 0.719 226 K CB -1.842 30.675 32.500 0.027 0.000 1.333 226 K HN 0.386 nan 8.250 nan 0.000 0.468 227 L N 1.043 122.333 121.223 0.111 0.000 2.439 227 L HA 0.136 4.475 4.340 -0.001 0.000 0.261 227 L C 1.261 178.200 176.870 0.115 0.000 1.153 227 L CA -0.767 54.143 54.840 0.116 0.000 0.808 227 L CB 0.470 42.600 42.059 0.118 0.000 1.126 227 L HN 0.140 nan 8.230 nan 0.000 0.460 228 Q N 1.411 121.280 119.800 0.115 0.000 2.361 228 Q HA 0.000 4.340 4.340 -0.001 0.000 0.276 228 Q C 0.636 176.719 176.000 0.139 0.000 1.022 228 Q CA 0.057 55.932 55.803 0.121 0.000 0.898 228 Q CB 0.437 29.238 28.738 0.105 0.000 1.246 228 Q HN 0.451 nan 8.270 nan 0.000 0.410 229 N N 1.825 120.626 118.700 0.168 0.000 2.289 229 N HA -0.191 4.548 4.740 -0.001 0.000 0.184 229 N C 1.386 177.042 175.510 0.243 0.000 1.016 229 N CA 0.896 54.076 53.050 0.216 0.000 0.872 229 N CB 0.137 38.780 38.487 0.259 0.000 0.973 229 N HN 0.555 nan 8.380 nan 0.000 0.433 230 E N 0.691 120.975 120.200 0.140 0.000 2.085 230 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 230 E C 1.511 178.180 176.600 0.115 0.000 0.994 230 E CA 1.573 58.029 56.400 0.093 0.000 0.801 230 E CB -0.476 29.261 29.700 0.061 0.000 0.743 230 E HN 0.234 nan 8.360 nan 0.000 0.453 231 T N 1.875 116.496 114.554 0.112 0.000 2.720 231 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 231 T C 1.688 176.408 174.700 0.033 0.000 1.037 231 T CA 1.258 63.409 62.100 0.085 0.000 1.144 231 T CB -0.352 68.582 68.868 0.110 0.000 0.864 231 T HN 0.185 nan 8.240 nan 0.000 0.444 232 L N 0.428 121.690 121.223 0.066 0.000 2.017 232 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 232 L C 2.280 179.112 176.870 -0.063 0.000 1.073 232 L CA 2.157 56.999 54.840 0.003 0.000 0.745 232 L CB -0.759 41.312 42.059 0.019 0.000 0.894 232 L HN 0.332 nan 8.230 nan 0.000 0.432 233 H N -0.140 118.893 119.070 -0.061 0.000 2.353 233 H HA -0.139 4.416 4.556 -0.001 0.000 0.300 233 H C 2.331 177.553 175.328 -0.177 0.000 1.090 233 H CA 1.972 57.972 56.048 -0.081 0.000 1.327 233 H CB -0.168 29.568 29.762 -0.044 0.000 1.383 233 H HN 0.267 nan 8.280 nan 0.000 0.508 234 L N -0.357 120.784 121.223 -0.136 0.000 2.017 234 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 234 L C 2.725 179.032 176.870 -0.938 0.000 1.073 234 L CA 1.033 55.567 54.840 -0.511 0.000 0.745 234 L CB -0.573 41.219 42.059 -0.445 0.000 0.894 234 L HN 0.351 nan 8.230 nan 0.000 0.432 235 A N -0.398 122.089 122.820 -0.555 0.000 1.908 235 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 235 A C 2.318 179.762 177.584 -0.232 0.000 1.181 235 A CA 1.918 53.727 52.037 -0.380 0.000 0.627 235 A CB -0.849 18.069 19.000 -0.136 0.000 0.818 235 A HN 0.220 nan 8.150 nan 0.000 0.445 236 V N 1.240 121.047 119.914 -0.178 0.000 2.343 236 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 236 V C 2.526 178.592 176.094 -0.046 0.000 1.051 236 V CA 2.085 64.337 62.300 -0.079 0.000 1.036 236 V CB -0.995 30.775 31.823 -0.089 0.000 0.654 236 V HN 0.788 nan 8.190 nan 0.000 0.451 237 N N -0.191 118.444 118.700 -0.108 0.000 2.120 237 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 237 N C 1.982 177.543 175.510 0.085 0.000 1.024 237 N CA 1.865 54.900 53.050 -0.025 0.000 0.852 237 N CB -0.164 38.292 38.487 -0.052 0.000 1.003 237 N HN 0.495 nan 8.380 nan 0.000 0.424 238 Y N 1.458 121.746 120.300 -0.021 0.000 2.163 238 Y HA -0.024 4.526 4.550 -0.001 0.000 0.288 238 Y C 2.532 178.432 175.900 0.001 0.000 1.136 238 Y CA 0.232 58.313 58.100 -0.033 0.000 1.147 238 Y CB -0.929 37.484 38.460 -0.078 0.000 0.987 238 Y HN 0.029 nan 8.280 nan 0.000 0.509 239 I N 0.162 120.816 120.570 0.140 0.000 2.099 239 I HA -0.335 3.834 4.170 -0.001 0.000 0.239 239 I C 2.071 178.234 176.117 0.076 0.000 1.066 239 I CA 1.832 63.190 61.300 0.097 0.000 1.324 239 I CB -0.410 37.636 38.000 0.077 0.000 1.037 239 I HN 0.108 nan 8.210 nan 0.000 0.401 240 D N 0.507 120.947 120.400 0.066 0.000 2.123 240 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 240 D C 2.368 178.572 176.300 -0.160 0.000 0.992 240 D CA 1.239 55.244 54.000 0.007 0.000 0.833 240 D CB -0.234 40.677 40.800 0.185 0.000 0.954 240 D HN 0.266 nan 8.370 nan 0.000 0.455 241 R N -0.595 119.897 120.500 -0.014 0.000 2.075 241 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 241 R C 2.262 178.526 176.300 -0.060 0.000 1.126 241 R CA 0.691 56.775 56.100 -0.026 0.000 0.963 241 R CB -0.431 29.898 30.300 0.048 0.000 0.858 241 R HN 0.164 nan 8.270 nan 0.000 0.435 242 F N 1.238 121.107 119.950 -0.136 0.000 2.102 242 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 242 F C 1.723 177.400 175.800 -0.206 0.000 1.105 242 F CA 1.467 59.384 58.000 -0.139 0.000 1.239 242 F CB -0.027 38.916 39.000 -0.095 0.000 0.991 242 F HN -0.084 nan 8.300 nan 0.000 0.474 243 L N -0.865 120.253 121.223 -0.174 0.000 2.376 243 L HA -0.113 4.227 4.340 -0.001 0.000 0.219 243 L C 2.243 178.734 176.870 -0.631 0.000 1.133 243 L CA 0.643 55.253 54.840 -0.384 0.000 0.816 243 L CB -0.685 41.136 42.059 -0.397 0.000 0.933 243 L HN 0.061 nan 8.230 nan 0.000 0.449 244 S N -0.400 114.920 115.700 -0.634 0.000 2.428 244 S HA -0.093 4.376 4.470 -0.001 0.000 0.230 244 S C 1.969 176.447 174.600 -0.203 0.000 1.014 244 S CA 1.422 59.413 58.200 -0.349 0.000 0.957 244 S CB 0.052 63.132 63.200 -0.200 0.000 0.784 244 S HN 0.610 nan 8.310 nan 0.000 0.499 245 S N -0.711 114.827 115.700 -0.270 0.000 2.549 245 S HA 0.389 4.858 4.470 -0.001 0.000 0.225 245 S C 0.286 174.704 174.600 -0.305 0.000 1.039 245 S CA -0.335 57.719 58.200 -0.244 0.000 0.942 245 S CB 0.240 63.309 63.200 -0.217 0.000 0.881 245 S HN 0.135 nan 8.310 nan 0.000 0.503 246 M N 2.509 121.849 119.600 -0.434 0.000 2.253 246 M HA 0.495 4.974 4.480 -0.001 0.000 0.314 246 M C -0.829 175.342 176.300 -0.215 0.000 1.019 246 M CA -0.368 54.676 55.300 -0.426 0.000 0.932 246 M CB 1.333 33.403 32.600 -0.884 0.000 1.606 246 M HN -0.050 nan 8.290 nan 0.000 0.430 247 S N 2.321 117.953 115.700 -0.113 0.000 2.510 247 S HA 0.491 4.961 4.470 -0.001 0.000 0.279 247 S C 0.034 174.639 174.600 0.007 0.000 1.284 247 S CA -0.554 57.627 58.200 -0.032 0.000 1.059 247 S CB 0.466 63.654 63.200 -0.019 0.000 0.901 247 S HN 0.485 nan 8.310 nan 0.000 0.491 248 V N 4.973 124.918 119.914 0.050 0.000 2.588 248 V HA 0.358 4.477 4.120 -0.001 0.000 0.304 248 V C 0.011 176.145 176.094 0.067 0.000 1.042 248 V CA -0.829 61.520 62.300 0.083 0.000 0.877 248 V CB 1.632 33.540 31.823 0.142 0.000 0.996 248 V HN 0.749 nan 8.190 nan 0.000 0.425 249 L N 4.040 125.297 121.223 0.057 0.000 2.452 249 L HA 0.365 4.704 4.340 -0.001 0.000 0.267 249 L C 1.996 178.900 176.870 0.057 0.000 1.188 249 L CA -0.131 54.739 54.840 0.050 0.000 0.821 249 L CB 0.337 42.422 42.059 0.043 0.000 1.102 249 L HN 0.753 nan 8.230 nan 0.000 0.470 250 R N 1.994 122.524 120.500 0.049 0.000 2.117 250 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 250 R C 1.580 177.913 176.300 0.055 0.000 1.143 250 R CA 1.856 57.985 56.100 0.048 0.000 0.968 250 R CB -0.402 29.918 30.300 0.033 0.000 0.863 250 R HN 0.940 nan 8.270 nan 0.000 0.444 251 G N 0.102 108.937 108.800 0.060 0.000 2.679 251 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.212 251 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.212 251 G C 1.133 176.137 174.900 0.174 0.000 1.137 251 G CA 0.079 45.230 45.100 0.084 0.000 0.787 251 G HN 0.177 nan 8.290 nan 0.000 0.534 252 K N -0.322 120.151 120.400 0.122 0.000 2.374 252 K HA 0.252 4.572 4.320 -0.001 0.000 0.202 252 K C 1.847 178.454 176.600 0.012 0.000 1.040 252 K CA -0.383 55.945 56.287 0.069 0.000 1.085 252 K CB 0.358 32.874 32.500 0.026 0.000 0.873 252 K HN 0.296 nan 8.250 nan 0.000 0.539 253 L N 1.918 123.178 121.223 0.061 0.000 2.042 253 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 253 L C 2.284 179.175 176.870 0.035 0.000 1.076 253 L CA 1.948 56.820 54.840 0.053 0.000 0.749 253 L CB -0.283 41.819 42.059 0.072 0.000 0.893 253 L HN 0.197 nan 8.230 nan 0.000 0.432 254 Q N -1.265 118.571 119.800 0.059 0.000 2.224 254 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 254 Q C 2.151 178.160 176.000 0.015 0.000 0.970 254 Q CA 1.329 57.162 55.803 0.051 0.000 0.865 254 Q CB -0.090 28.652 28.738 0.007 0.000 0.922 254 Q HN 0.532 nan 8.270 nan 0.000 0.445 255 L N -0.317 120.735 121.223 -0.286 0.000 2.056 255 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 255 L C 2.041 178.730 176.870 -0.301 0.000 1.078 255 L CA 1.337 55.808 54.840 -0.614 0.000 0.749 255 L CB -0.510 40.915 42.059 -1.056 0.000 0.901 255 L HN 0.032 nan 8.230 nan 0.000 0.433 256 V N 0.108 119.878 119.914 -0.240 0.000 2.287 256 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 256 V C 2.631 178.631 176.094 -0.157 0.000 1.053 256 V CA 1.878 64.003 62.300 -0.291 0.000 1.027 256 V CB -1.780 29.884 31.823 -0.264 0.000 0.646 256 V HN 0.612 nan 8.190 nan 0.000 0.447 257 G N -0.344 108.454 108.800 -0.003 0.000 2.440 257 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 257 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 257 G C 1.682 176.692 174.900 0.183 0.000 1.154 257 G CA 1.632 46.813 45.100 0.135 0.000 0.767 257 G HN 0.489 nan 8.290 nan 0.000 0.552 258 T N 1.762 116.454 114.554 0.230 0.000 2.674 258 T HA -0.008 4.341 4.350 -0.001 0.000 0.265 258 T C 2.818 177.500 174.700 -0.030 0.000 1.039 258 T CA 1.646 63.890 62.100 0.240 0.000 1.150 258 T CB -0.458 68.591 68.868 0.301 0.000 0.864 258 T HN 0.374 nan 8.240 nan 0.000 0.427 259 A N 1.435 124.183 122.820 -0.120 0.000 1.933 259 A HA 0.185 4.504 4.320 -0.001 0.000 0.218 259 A C 2.647 180.111 177.584 -0.200 0.000 1.175 259 A CA 1.785 53.693 52.037 -0.214 0.000 0.628 259 A CB -1.092 17.767 19.000 -0.236 0.000 0.814 259 A HN 0.511 nan 8.150 nan 0.000 0.444 260 A N -0.977 121.771 122.820 -0.121 0.000 1.877 260 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 260 A C 2.167 179.761 177.584 0.016 0.000 1.186 260 A CA 2.246 54.288 52.037 0.007 0.000 0.620 260 A CB -0.487 18.532 19.000 0.032 0.000 0.822 260 A HN 0.500 nan 8.150 nan 0.000 0.443 261 M N -0.911 118.662 119.600 -0.045 0.000 2.213 261 M HA -0.046 4.433 4.480 -0.001 0.000 0.263 261 M C 1.818 177.986 176.300 -0.220 0.000 1.062 261 M CA 1.245 56.528 55.300 -0.028 0.000 1.105 261 M CB -0.563 32.099 32.600 0.103 0.000 1.385 261 M HN 0.404 nan 8.290 nan 0.000 0.417 262 L N -0.272 120.541 121.223 -0.683 0.000 1.994 262 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 262 L C 2.040 178.707 176.870 -0.338 0.000 1.071 262 L CA 1.950 56.180 54.840 -1.017 0.000 0.745 262 L CB -0.964 40.492 42.059 -1.004 0.000 0.892 262 L HN 0.374 nan 8.230 nan 0.000 0.431 263 L N -0.458 120.655 121.223 -0.185 0.000 2.042 263 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 263 L C 2.641 179.609 176.870 0.163 0.000 1.076 263 L CA 1.375 56.192 54.840 -0.038 0.000 0.749 263 L CB -0.866 41.129 42.059 -0.106 0.000 0.893 263 L HN 0.426 nan 8.230 nan 0.000 0.432 264 A N -1.121 121.853 122.820 0.256 0.000 1.930 264 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 264 A C 2.484 180.200 177.584 0.219 0.000 1.175 264 A CA 1.871 54.076 52.037 0.281 0.000 0.627 264 A CB -0.473 18.556 19.000 0.049 0.000 0.815 264 A HN 0.374 nan 8.150 nan 0.000 0.443 265 S N -0.163 115.628 115.700 0.151 0.000 2.355 265 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 265 S C 1.957 176.643 174.600 0.142 0.000 1.031 265 S CA 1.630 59.931 58.200 0.169 0.000 0.993 265 S CB -0.234 63.124 63.200 0.262 0.000 0.859 265 S HN 0.626 nan 8.310 nan 0.000 0.453 266 K N 0.147 120.613 120.400 0.110 0.000 2.063 266 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 266 K C 1.847 178.516 176.600 0.114 0.000 1.048 266 K CA 1.395 57.734 56.287 0.087 0.000 0.928 266 K CB -0.286 32.245 32.500 0.050 0.000 0.713 266 K HN 0.296 nan 8.250 nan 0.000 0.442 267 F N 1.620 121.598 119.950 0.047 0.000 2.084 267 F HA -0.202 4.325 4.527 -0.001 0.000 0.296 267 F C 2.329 178.157 175.800 0.048 0.000 1.111 267 F CA 1.704 59.740 58.000 0.060 0.000 1.224 267 F CB 0.123 39.192 39.000 0.116 0.000 0.991 267 F HN -0.054 nan 8.300 nan 0.000 0.471 268 E N -0.063 120.265 120.200 0.213 0.000 2.251 268 E HA 0.022 4.371 4.350 -0.001 0.000 0.194 268 E C 0.151 176.772 176.600 0.035 0.000 0.964 268 E CA 0.220 56.695 56.400 0.125 0.000 0.868 268 E CB -0.045 29.791 29.700 0.228 0.000 0.828 268 E HN 0.209 nan 8.360 nan 0.000 0.481 269 E N 0.498 120.730 120.200 0.052 0.000 2.283 269 E HA 0.110 4.460 4.350 -0.001 0.000 0.278 269 E C 1.176 177.750 176.600 -0.043 0.000 1.027 269 E CA -0.164 56.258 56.400 0.037 0.000 0.843 269 E CB 1.297 31.053 29.700 0.094 0.000 1.062 269 E HN 0.201 nan 8.360 nan 0.000 0.401 270 I N 1.376 121.887 120.570 -0.098 0.000 2.179 270 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 270 I C 0.371 176.218 176.117 -0.451 0.000 1.088 270 I CA 1.414 62.525 61.300 -0.314 0.000 1.357 270 I CB -0.044 37.719 38.000 -0.395 0.000 1.051 270 I HN 0.393 nan 8.210 nan 0.000 0.409 271 Y N 1.697 122.014 120.300 0.028 0.000 2.863 271 Y HA 0.358 4.908 4.550 -0.001 0.000 0.348 271 Y C -2.182 173.747 175.900 0.049 0.000 1.028 271 Y CA -3.191 54.929 58.100 0.033 0.000 1.213 271 Y CB -0.255 38.221 38.460 0.027 0.000 1.120 271 Y HN -0.007 nan 8.280 nan 0.000 0.598 272 P HA 0.163 nan 4.420 nan 0.000 0.272 272 P C -2.604 174.785 177.300 0.148 0.000 1.223 272 P CA -1.368 61.831 63.100 0.166 0.000 0.784 272 P CB 0.656 32.451 31.700 0.158 0.000 0.923 273 P HA 0.091 nan 4.420 nan 0.000 0.269 273 P C 0.208 177.554 177.300 0.076 0.000 1.215 273 P CA 0.189 63.233 63.100 -0.093 0.000 0.780 273 P CB 0.360 31.643 31.700 -0.695 0.000 0.898 274 E N 0.762 120.984 120.200 0.037 0.000 2.408 274 E HA -0.002 4.347 4.350 -0.001 0.000 0.259 274 E C 1.420 178.134 176.600 0.190 0.000 1.110 274 E CA -0.208 56.254 56.400 0.102 0.000 0.929 274 E CB 0.487 30.223 29.700 0.061 0.000 0.971 274 E HN 0.092 nan 8.360 nan 0.000 0.438 275 V N 1.893 121.927 119.914 0.200 0.000 2.324 275 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 275 V C 2.187 178.415 176.094 0.223 0.000 1.060 275 V CA 2.491 64.935 62.300 0.240 0.000 1.042 275 V CB -0.818 31.076 31.823 0.119 0.000 0.650 275 V HN 0.809 nan 8.190 nan 0.000 0.450 276 A N -0.289 122.615 122.820 0.140 0.000 2.024 276 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 276 A C 2.155 179.818 177.584 0.130 0.000 1.164 276 A CA 1.856 53.968 52.037 0.125 0.000 0.643 276 A CB -0.386 18.664 19.000 0.084 0.000 0.806 276 A HN 0.704 nan 8.150 nan 0.000 0.451 277 E N -1.112 119.111 120.200 0.039 0.000 2.107 277 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 277 E C 1.552 178.079 176.600 -0.121 0.000 0.982 277 E CA 1.016 57.368 56.400 -0.080 0.000 0.809 277 E CB -0.333 29.138 29.700 -0.383 0.000 0.756 277 E HN 0.717 nan 8.360 nan 0.000 0.459 278 F N 0.934 120.875 119.950 -0.015 0.000 2.293 278 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 278 F C 2.286 178.180 175.800 0.157 0.000 1.086 278 F CA 0.604 58.628 58.000 0.039 0.000 1.375 278 F CB -0.246 38.756 39.000 0.004 0.000 1.045 278 F HN -0.150 nan 8.300 nan 0.000 0.516 279 V N -1.262 118.840 119.914 0.314 0.000 2.407 279 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 279 V C 2.029 178.279 176.094 0.261 0.000 1.041 279 V CA 1.452 63.913 62.300 0.269 0.000 1.040 279 V CB -0.882 31.069 31.823 0.212 0.000 0.671 279 V HN 0.333 nan 8.190 nan 0.000 0.455 280 Y N 1.998 122.387 120.300 0.149 0.000 2.128 280 Y HA -0.272 4.278 4.550 -0.001 0.000 0.284 280 Y C 2.271 178.283 175.900 0.186 0.000 1.154 280 Y CA 2.313 60.498 58.100 0.141 0.000 1.149 280 Y CB -0.355 38.181 38.460 0.128 0.000 0.976 280 Y HN 0.398 nan 8.280 nan 0.000 0.505 281 I N -1.638 119.085 120.570 0.255 0.000 2.614 281 I HA -0.131 4.038 4.170 -0.001 0.000 0.258 281 I C 1.903 178.243 176.117 0.370 0.000 1.189 281 I CA 1.699 63.178 61.300 0.299 0.000 1.462 281 I CB -1.099 37.150 38.000 0.416 0.000 1.092 281 I HN 0.267 nan 8.210 nan 0.000 0.442 282 T N -3.058 111.670 114.554 0.290 0.000 3.169 282 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 282 T C 0.422 175.085 174.700 -0.061 0.000 1.111 282 T CA 0.318 62.498 62.100 0.134 0.000 1.010 282 T CB -0.616 68.400 68.868 0.247 0.000 0.984 282 T HN 0.528 nan 8.240 nan 0.000 0.537 283 D N 1.104 121.449 120.400 -0.091 0.000 3.798 283 D HA -0.197 4.442 4.640 -0.001 0.000 0.150 283 D C 0.333 176.566 176.300 -0.111 0.000 0.953 283 D CA 1.495 55.399 54.000 -0.160 0.000 1.089 283 D CB -1.181 39.526 40.800 -0.156 0.000 0.535 283 D HN 0.310 nan 8.370 nan 0.000 0.563 284 D N -0.980 119.348 120.400 -0.120 0.000 2.350 284 D HA 0.064 4.704 4.640 -0.001 0.000 0.213 284 D C 1.673 177.893 176.300 -0.134 0.000 1.031 284 D CA 1.329 55.276 54.000 -0.089 0.000 0.861 284 D CB -0.065 40.691 40.800 -0.073 0.000 0.926 284 D HN 0.470 nan 8.370 nan 0.000 0.520 285 T N -1.718 112.681 114.554 -0.260 0.000 2.674 285 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 285 T C 0.781 175.211 174.700 -0.451 0.000 1.039 285 T CA 0.998 62.806 62.100 -0.488 0.000 1.150 285 T CB -0.340 68.001 68.868 -0.879 0.000 0.864 285 T HN -0.050 nan 8.240 nan 0.000 0.427 286 Y N 1.933 122.232 120.300 -0.001 0.000 2.468 286 Y HA 0.560 5.110 4.550 -0.001 0.000 0.342 286 Y C 0.891 176.810 175.900 0.031 0.000 1.021 286 Y CA -1.769 56.339 58.100 0.014 0.000 1.079 286 Y CB 1.222 39.692 38.460 0.017 0.000 1.226 286 Y HN 0.205 nan 8.280 nan 0.000 0.460 287 T N -2.107 112.565 114.554 0.197 0.000 2.788 287 T HA 0.194 4.543 4.350 -0.001 0.000 0.287 287 T C 1.156 175.933 174.700 0.128 0.000 1.007 287 T CA -0.729 61.449 62.100 0.129 0.000 1.005 287 T CB 1.077 70.000 68.868 0.091 0.000 1.012 287 T HN 0.780 nan 8.240 nan 0.000 0.530 288 K N 0.171 120.633 120.400 0.103 0.000 2.097 288 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 288 K C 2.307 178.946 176.600 0.065 0.000 1.050 288 K CA 1.153 57.495 56.287 0.092 0.000 0.938 288 K CB -0.148 32.402 32.500 0.084 0.000 0.718 288 K HN 0.667 nan 8.250 nan 0.000 0.442 289 K N 0.590 121.024 120.400 0.057 0.000 2.057 289 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 289 K C 2.091 178.708 176.600 0.029 0.000 1.050 289 K CA 1.523 57.835 56.287 0.041 0.000 0.935 289 K CB 0.101 32.625 32.500 0.041 0.000 0.715 289 K HN 0.203 nan 8.250 nan 0.000 0.439 290 Q N -0.139 119.681 119.800 0.034 0.000 2.084 290 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 290 Q C 2.066 178.039 176.000 -0.046 0.000 0.978 290 Q CA 1.738 57.540 55.803 -0.001 0.000 0.844 290 Q CB -0.012 28.738 28.738 0.020 0.000 0.898 290 Q HN 0.140 nan 8.270 nan 0.000 0.426 291 V N 0.727 120.628 119.914 -0.021 0.000 2.287 291 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 291 V C 2.125 178.186 176.094 -0.056 0.000 1.053 291 V CA 1.328 63.600 62.300 -0.045 0.000 1.027 291 V CB -0.480 31.358 31.823 0.025 0.000 0.646 291 V HN 0.293 nan 8.190 nan 0.000 0.447 292 L N -0.304 120.907 121.223 -0.020 0.000 2.046 292 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 292 L C 2.576 179.443 176.870 -0.005 0.000 1.077 292 L CA 1.763 56.593 54.840 -0.018 0.000 0.747 292 L CB -1.147 40.916 42.059 0.007 0.000 0.896 292 L HN 0.259 nan 8.230 nan 0.000 0.432 293 R N -1.583 118.919 120.500 0.003 0.000 2.092 293 R HA -0.172 4.167 4.340 -0.001 0.000 0.231 293 R C 2.122 178.418 176.300 -0.007 0.000 1.119 293 R CA 1.412 57.523 56.100 0.019 0.000 0.970 293 R CB -0.380 29.926 30.300 0.010 0.000 0.864 293 R HN 0.234 nan 8.270 nan 0.000 0.440 294 M N 1.286 120.848 119.600 -0.065 0.000 2.175 294 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 294 M C 1.946 178.159 176.300 -0.146 0.000 1.063 294 M CA 1.637 56.861 55.300 -0.127 0.000 1.119 294 M CB -0.184 32.295 32.600 -0.202 0.000 1.377 294 M HN 0.059 nan 8.290 nan 0.000 0.415 295 E N -1.264 118.862 120.200 -0.124 0.000 2.058 295 E HA -0.303 4.046 4.350 -0.001 0.000 0.194 295 E C 2.035 178.577 176.600 -0.098 0.000 0.997 295 E CA 1.551 57.863 56.400 -0.147 0.000 0.801 295 E CB -0.311 29.302 29.700 -0.146 0.000 0.746 295 E HN 0.617 nan 8.360 nan 0.000 0.450 296 H N 0.300 119.293 119.070 -0.130 0.000 2.389 296 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 296 H C 2.094 177.364 175.328 -0.097 0.000 1.081 296 H CA 1.350 57.334 56.048 -0.107 0.000 1.345 296 H CB -0.255 29.482 29.762 -0.043 0.000 1.393 296 H HN 0.233 nan 8.280 nan 0.000 0.520 297 L N 0.077 121.326 121.223 0.043 0.000 2.046 297 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 297 L C 2.456 179.385 176.870 0.098 0.000 1.077 297 L CA 1.187 56.053 54.840 0.043 0.000 0.747 297 L CB -0.777 41.323 42.059 0.070 0.000 0.896 297 L HN 0.070 nan 8.230 nan 0.000 0.432 298 V N -0.477 119.413 119.914 -0.040 0.000 2.295 298 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 298 V C 2.577 178.600 176.094 -0.118 0.000 1.049 298 V CA 1.953 64.204 62.300 -0.081 0.000 1.024 298 V CB -0.590 31.036 31.823 -0.329 0.000 0.648 298 V HN 0.424 nan 8.190 nan 0.000 0.447 299 L N -0.450 120.620 121.223 -0.255 0.000 2.013 299 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 299 L C 2.631 179.313 176.870 -0.312 0.000 1.073 299 L CA 1.935 56.465 54.840 -0.516 0.000 0.753 299 L CB -0.602 40.920 42.059 -0.895 0.000 0.890 299 L HN 0.297 nan 8.230 nan 0.000 0.432 300 K N -0.649 119.698 120.400 -0.088 0.000 2.026 300 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 300 K C 1.998 178.602 176.600 0.006 0.000 1.048 300 K CA 1.289 57.584 56.287 0.013 0.000 0.929 300 K CB -0.283 32.214 32.500 -0.004 0.000 0.713 300 K HN 0.085 nan 8.250 nan 0.000 0.439 301 V N 1.750 121.673 119.914 0.016 0.000 2.407 301 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 301 V C 1.982 178.065 176.094 -0.019 0.000 1.055 301 V CA 1.519 63.813 62.300 -0.010 0.000 1.049 301 V CB -0.357 31.461 31.823 -0.008 0.000 0.662 301 V HN 0.296 nan 8.190 nan 0.000 0.455 302 L N -0.011 121.199 121.223 -0.022 0.000 2.558 302 L HA 0.291 4.630 4.340 -0.001 0.000 0.225 302 L C 1.495 178.346 176.870 -0.032 0.000 1.128 302 L CA 0.576 55.384 54.840 -0.054 0.000 0.868 302 L CB -0.555 41.421 42.059 -0.139 0.000 1.006 302 L HN 0.406 nan 8.230 nan 0.000 0.454 303 A N -0.340 122.486 122.820 0.010 0.000 2.822 303 A HA -0.294 4.025 4.320 -0.001 0.000 0.287 303 A C 0.663 178.391 177.584 0.241 0.000 1.479 303 A CA 0.789 52.897 52.037 0.119 0.000 0.779 303 A CB -2.462 16.585 19.000 0.080 0.000 1.022 303 A HN 0.502 nan 8.150 nan 0.000 0.532 304 F N -2.201 117.721 119.950 -0.047 0.000 3.006 304 F HA -0.203 4.323 4.527 -0.001 0.000 0.289 304 F C 0.311 176.061 175.800 -0.083 0.000 0.772 304 F CA 1.454 59.415 58.000 -0.064 0.000 1.162 304 F CB -1.332 37.655 39.000 -0.022 0.000 1.382 304 F HN 0.552 nan 8.300 nan 0.000 0.406 305 D N 1.896 122.304 120.400 0.014 0.000 2.522 305 D HA 0.294 4.933 4.640 -0.001 0.000 0.218 305 D C 1.264 177.489 176.300 -0.125 0.000 1.149 305 D CA -0.032 53.961 54.000 -0.012 0.000 0.981 305 D CB 0.354 41.157 40.800 0.006 0.000 1.041 305 D HN 0.334 nan 8.370 nan 0.000 0.518 306 L N 0.271 121.377 121.223 -0.194 0.000 2.638 306 L HA 0.192 4.531 4.340 -0.001 0.000 0.232 306 L C 1.300 177.854 176.870 -0.526 0.000 1.099 306 L CA 0.070 54.651 54.840 -0.432 0.000 0.883 306 L CB 0.358 42.073 42.059 -0.573 0.000 1.136 306 L HN 0.145 nan 8.230 nan 0.000 0.492 307 A N 1.438 124.053 122.820 -0.342 0.000 3.063 307 A HA 0.545 4.864 4.320 -0.001 0.000 0.263 307 A C 0.705 178.249 177.584 -0.067 0.000 1.736 307 A CA -0.160 51.751 52.037 -0.209 0.000 1.408 307 A CB -0.647 18.452 19.000 0.164 0.000 1.108 307 A HN 0.203 nan 8.150 nan 0.000 0.621 308 A N 2.271 125.048 122.820 -0.072 0.000 2.366 308 A HA 0.635 4.955 4.320 -0.001 0.000 0.272 308 A C -2.524 175.052 177.584 -0.014 0.000 1.135 308 A CA -1.484 50.547 52.037 -0.011 0.000 0.804 308 A CB -0.029 18.992 19.000 0.036 0.000 1.064 308 A HN 0.441 nan 8.150 nan 0.000 0.499 309 P HA 0.264 nan 4.420 nan 0.000 0.271 309 P C 0.067 177.406 177.300 0.065 0.000 1.216 309 P CA 0.198 63.289 63.100 -0.014 0.000 0.776 309 P CB 0.888 32.610 31.700 0.037 0.000 0.881 310 T N -1.073 113.498 114.554 0.027 0.000 2.940 310 T HA 0.458 4.808 4.350 -0.001 0.000 0.288 310 T C 1.308 176.079 174.700 0.118 0.000 1.045 310 T CA -0.827 61.310 62.100 0.063 0.000 1.018 310 T CB 0.666 69.520 68.868 -0.023 0.000 1.151 310 T HN 0.108 nan 8.240 nan 0.000 0.529 311 I N 0.823 121.447 120.570 0.090 0.000 2.194 311 I HA -0.226 3.943 4.170 -0.001 0.000 0.246 311 I C 2.575 178.618 176.117 -0.124 0.000 1.093 311 I CA 1.557 62.882 61.300 0.041 0.000 1.355 311 I CB -0.506 37.534 38.000 0.067 0.000 1.046 311 I HN 0.663 nan 8.210 nan 0.000 0.413 312 N N 0.431 118.918 118.700 -0.356 0.000 2.104 312 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 312 N C 1.846 177.191 175.510 -0.275 0.000 1.024 312 N CA 1.279 54.116 53.050 -0.356 0.000 0.853 312 N CB -0.069 38.149 38.487 -0.449 0.000 1.008 312 N HN 0.348 nan 8.380 nan 0.000 0.424 313 Q N -1.413 118.238 119.800 -0.249 0.000 2.170 313 Q HA -0.106 4.233 4.340 -0.001 0.000 0.203 313 Q C 1.272 176.993 176.000 -0.466 0.000 0.976 313 Q CA 1.055 56.665 55.803 -0.322 0.000 0.858 313 Q CB -0.065 28.462 28.738 -0.352 0.000 0.907 313 Q HN 0.437 nan 8.270 nan 0.000 0.433 314 F N -0.088 119.649 119.950 -0.356 0.000 2.219 314 F HA -0.058 4.469 4.527 -0.001 0.000 0.294 314 F C 1.969 177.123 175.800 -1.077 0.000 1.086 314 F CA 0.551 58.187 58.000 -0.607 0.000 1.330 314 F CB -0.222 38.473 39.000 -0.509 0.000 1.047 314 F HN -0.026 nan 8.300 nan 0.000 0.495 315 L N -0.004 120.819 121.223 -0.665 0.000 2.013 315 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 315 L C 2.699 178.840 176.870 -1.214 0.000 1.073 315 L CA 2.075 56.384 54.840 -0.885 0.000 0.753 315 L CB -1.169 40.502 42.059 -0.647 0.000 0.890 315 L HN 0.320 nan 8.230 nan 0.000 0.432 316 T N -3.681 110.425 114.554 -0.747 0.000 2.833 316 T HA -0.235 4.115 4.350 -0.001 0.000 0.269 316 T C 1.723 176.273 174.700 -0.250 0.000 1.054 316 T CA 1.121 62.963 62.100 -0.430 0.000 1.135 316 T CB -0.247 68.522 68.868 -0.164 0.000 0.869 316 T HN 0.404 nan 8.240 nan 0.000 0.466 317 Q N -0.553 119.086 119.800 -0.269 0.000 2.172 317 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 317 Q C 1.996 178.035 176.000 0.065 0.000 0.964 317 Q CA 1.096 56.857 55.803 -0.070 0.000 0.855 317 Q CB -0.172 28.554 28.738 -0.019 0.000 0.918 317 Q HN 0.599 nan 8.270 nan 0.000 0.444 318 Y N -0.891 119.250 120.300 -0.265 0.000 2.314 318 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 318 Y C 1.905 177.538 175.900 -0.445 0.000 1.129 318 Y CA 0.124 57.951 58.100 -0.454 0.000 1.201 318 Y CB -0.535 37.522 38.460 -0.673 0.000 0.999 318 Y HN 0.092 nan 8.280 nan 0.000 0.541 319 F N -0.239 119.581 119.950 -0.217 0.000 2.269 319 F HA -0.150 4.376 4.527 -0.001 0.000 0.301 319 F C 2.103 177.927 175.800 0.041 0.000 1.082 319 F CA 0.460 58.410 58.000 -0.084 0.000 1.360 319 F CB -1.433 37.576 39.000 0.015 0.000 1.041 319 F HN 0.039 nan 8.300 nan 0.000 0.512 320 L N -1.007 120.351 121.223 0.225 0.000 2.362 320 L HA -0.190 4.149 4.340 -0.001 0.000 0.219 320 L C 1.953 178.854 176.870 0.052 0.000 1.134 320 L CA 0.965 55.871 54.840 0.111 0.000 0.807 320 L CB -0.667 41.406 42.059 0.024 0.000 0.927 320 L HN 0.270 nan 8.230 nan 0.000 0.447 321 H N -0.651 118.448 119.070 0.049 0.000 2.539 321 H HA 0.132 4.688 4.556 -0.001 0.000 0.267 321 H C 0.439 175.843 175.328 0.127 0.000 0.982 321 H CA -0.184 55.891 56.048 0.046 0.000 1.146 321 H CB 0.344 30.096 29.762 -0.016 0.000 1.382 321 H HN 0.471 nan 8.280 nan 0.000 0.577 322 Q N 1.330 121.299 119.800 0.282 0.000 2.373 322 Q HA 0.091 4.430 4.340 -0.001 0.000 0.255 322 Q C -0.139 175.933 176.000 0.120 0.000 0.980 322 Q CA 0.321 56.273 55.803 0.247 0.000 0.882 322 Q CB 0.930 29.817 28.738 0.248 0.000 1.249 322 Q HN 0.165 nan 8.270 nan 0.000 0.438 323 Q N 2.619 122.473 119.800 0.090 0.000 2.786 323 Q HA 0.299 4.638 4.340 -0.001 0.000 0.240 323 Q C -2.430 173.588 176.000 0.030 0.000 0.928 323 Q CA -1.221 54.609 55.803 0.045 0.000 0.721 323 Q CB 0.870 29.629 28.738 0.034 0.000 1.318 323 Q HN 0.420 nan 8.270 nan 0.000 0.474 324 P HA 0.603 nan 4.420 nan 0.000 0.317 324 P C -0.993 176.327 177.300 0.033 0.000 1.307 324 P CA -0.795 62.319 63.100 0.023 0.000 0.749 324 P CB 0.468 32.173 31.700 0.008 0.000 1.377 325 A N 0.961 123.796 122.820 0.026 0.000 2.488 325 A HA 0.218 4.538 4.320 -0.001 0.000 0.249 325 A C 0.362 177.934 177.584 -0.019 0.000 1.083 325 A CA -0.162 51.886 52.037 0.018 0.000 0.768 325 A CB -0.812 18.195 19.000 0.012 0.000 1.017 325 A HN 0.573 nan 8.150 nan 0.000 0.496 326 N N 1.936 120.613 118.700 -0.039 0.000 2.372 326 N HA 0.200 4.940 4.740 -0.001 0.000 0.285 326 N C 0.364 175.782 175.510 -0.153 0.000 1.008 326 N CA -0.539 52.461 53.050 -0.083 0.000 0.880 326 N CB 1.628 40.079 38.487 -0.061 0.000 1.239 326 N HN 0.516 nan 8.380 nan 0.000 0.484 327 C N 2.780 121.950 119.300 -0.217 0.000 2.485 327 C HA 0.108 4.567 4.460 -0.001 0.000 0.278 327 C C 2.370 177.138 174.990 -0.371 0.000 1.356 327 C CA 0.302 59.117 59.018 -0.339 0.000 1.747 327 C CB -0.374 27.056 27.740 -0.515 0.000 2.001 327 C HN 0.746 nan 8.230 nan 0.000 0.501 328 K N 0.759 120.980 120.400 -0.299 0.000 2.057 328 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 328 K C 1.907 178.477 176.600 -0.050 0.000 1.049 328 K CA 1.153 57.361 56.287 -0.132 0.000 0.931 328 K CB -0.217 32.235 32.500 -0.080 0.000 0.714 328 K HN 0.296 nan 8.250 nan 0.000 0.440 329 V N 1.709 121.579 119.914 -0.075 0.000 2.295 329 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 329 V C 1.972 178.046 176.094 -0.033 0.000 1.049 329 V CA 1.819 64.096 62.300 -0.038 0.000 1.024 329 V CB -0.377 31.418 31.823 -0.046 0.000 0.648 329 V HN 0.352 nan 8.190 nan 0.000 0.447 330 E N 0.131 120.196 120.200 -0.226 0.000 2.051 330 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 330 E C 2.407 179.012 176.600 0.008 0.000 0.991 330 E CA 1.669 57.747 56.400 -0.537 0.000 0.799 330 E CB -0.243 28.968 29.700 -0.816 0.000 0.748 330 E HN 0.552 nan 8.360 nan 0.000 0.449 331 S N 1.197 116.972 115.700 0.125 0.000 2.368 331 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 331 S C 1.939 176.721 174.600 0.303 0.000 1.030 331 S CA 0.740 59.159 58.200 0.365 0.000 0.999 331 S CB -0.233 63.246 63.200 0.466 0.000 0.844 331 S HN 0.120 nan 8.310 nan 0.000 0.459 332 L N 2.007 123.335 121.223 0.176 0.000 2.083 332 L HA 0.046 4.385 4.340 -0.001 0.000 0.209 332 L C 2.368 179.318 176.870 0.133 0.000 1.083 332 L CA 1.705 56.620 54.840 0.125 0.000 0.752 332 L CB -1.200 40.903 42.059 0.074 0.000 0.899 332 L HN 0.246 nan 8.230 nan 0.000 0.433 333 A N -0.855 122.091 122.820 0.211 0.000 1.877 333 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 333 A C 2.218 179.945 177.584 0.239 0.000 1.186 333 A CA 2.104 54.322 52.037 0.302 0.000 0.620 333 A CB -0.531 18.860 19.000 0.652 0.000 0.822 333 A HN 0.447 nan 8.150 nan 0.000 0.443 334 M N -1.555 118.235 119.600 0.317 0.000 2.108 334 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 334 M C 2.149 178.439 176.300 -0.017 0.000 1.066 334 M CA 1.477 56.929 55.300 0.253 0.000 1.107 334 M CB -1.440 31.425 32.600 0.440 0.000 1.356 334 M HN 0.586 nan 8.290 nan 0.000 0.406 335 F N 1.251 120.899 119.950 -0.504 0.000 2.095 335 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 335 F C 2.014 177.504 175.800 -0.518 0.000 1.104 335 F CA 1.611 59.001 58.000 -1.018 0.000 1.232 335 F CB -0.536 37.850 39.000 -1.023 0.000 0.987 335 F HN 0.027 nan 8.300 nan 0.000 0.475 336 L N -0.074 120.800 121.223 -0.582 0.000 2.072 336 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 336 L C 2.863 179.472 176.870 -0.435 0.000 1.079 336 L CA 1.218 55.684 54.840 -0.623 0.000 0.752 336 L CB -1.582 40.234 42.059 -0.405 0.000 0.906 336 L HN 0.323 nan 8.230 nan 0.000 0.436 337 G N -0.613 108.048 108.800 -0.231 0.000 2.442 337 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 337 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 337 G C 1.505 176.340 174.900 -0.108 0.000 1.141 337 G CA 0.761 45.793 45.100 -0.113 0.000 0.763 337 G HN 0.398 nan 8.290 nan 0.000 0.554 338 E N -0.268 119.839 120.200 -0.156 0.000 2.072 338 E HA 0.052 4.401 4.350 -0.001 0.000 0.190 338 E C 2.557 178.975 176.600 -0.304 0.000 0.982 338 E CA 0.128 56.416 56.400 -0.187 0.000 0.803 338 E CB -0.142 29.506 29.700 -0.085 0.000 0.755 338 E HN 0.402 nan 8.360 nan 0.000 0.453 339 L N 0.923 121.872 121.223 -0.456 0.000 2.127 339 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 339 L C 2.656 179.305 176.870 -0.369 0.000 1.089 339 L CA 1.385 55.955 54.840 -0.450 0.000 0.757 339 L CB -0.536 41.158 42.059 -0.608 0.000 0.899 339 L HN 0.252 nan 8.230 nan 0.000 0.434 340 S N -0.135 115.280 115.700 -0.475 0.000 2.423 340 S HA -0.121 4.349 4.470 -0.001 0.000 0.231 340 S C 1.895 176.355 174.600 -0.233 0.000 1.014 340 S CA 0.640 58.441 58.200 -0.665 0.000 0.965 340 S CB -0.511 62.121 63.200 -0.945 0.000 0.785 340 S HN 0.405 nan 8.310 nan 0.000 0.495 341 L N 0.798 121.902 121.223 -0.198 0.000 2.131 341 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 341 L C 2.451 179.300 176.870 -0.036 0.000 1.092 341 L CA 0.806 55.575 54.840 -0.118 0.000 0.759 341 L CB -0.638 41.288 42.059 -0.220 0.000 0.903 341 L HN 0.320 nan 8.230 nan 0.000 0.435 342 I N -0.560 119.979 120.570 -0.050 0.000 2.315 342 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 342 I C 0.364 176.536 176.117 0.091 0.000 1.117 342 I CA 1.297 62.599 61.300 0.003 0.000 1.404 342 I CB -0.704 37.243 38.000 -0.089 0.000 1.071 342 I HN 0.224 nan 8.210 nan 0.000 0.419 343 D N 1.221 121.713 120.400 0.153 0.000 2.472 343 D HA 0.374 5.013 4.640 -0.001 0.000 0.234 343 D C 1.116 177.527 176.300 0.185 0.000 1.088 343 D CA -0.011 54.111 54.000 0.204 0.000 0.882 343 D CB 1.957 42.925 40.800 0.281 0.000 1.037 343 D HN 0.002 nan 8.370 nan 0.000 0.520 344 A N 2.569 125.438 122.820 0.081 0.000 1.940 344 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 344 A C 0.989 178.544 177.584 -0.049 0.000 1.176 344 A CA 1.129 53.174 52.037 0.013 0.000 0.631 344 A CB -0.075 18.878 19.000 -0.078 0.000 0.814 344 A HN 0.449 nan 8.150 nan 0.000 0.446 345 D N -1.179 119.179 120.400 -0.070 0.000 2.329 345 D HA 0.392 5.031 4.640 -0.001 0.000 0.232 345 D C -1.696 174.503 176.300 -0.167 0.000 1.088 345 D CA -1.957 51.968 54.000 -0.126 0.000 0.835 345 D CB 1.409 42.145 40.800 -0.108 0.000 1.078 345 D HN 0.066 nan 8.370 nan 0.000 0.495 346 P HA 0.002 nan 4.420 nan 0.000 0.252 346 P C 0.570 177.677 177.300 -0.321 0.000 1.218 346 P CA 0.210 63.086 63.100 -0.374 0.000 0.807 346 P CB 0.158 31.616 31.700 -0.402 0.000 1.072 347 Y N -0.307 120.033 120.300 0.067 0.000 2.497 347 Y HA -0.044 4.505 4.550 -0.001 0.000 0.292 347 Y C 2.131 178.064 175.900 0.055 0.000 1.137 347 Y CA 0.306 58.492 58.100 0.144 0.000 1.285 347 Y CB -1.120 37.411 38.460 0.119 0.000 0.991 347 Y HN -0.148 nan 8.280 nan 0.000 0.556 348 L N 0.492 121.758 121.223 0.071 0.000 2.191 348 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 348 L C 1.929 178.762 176.870 -0.061 0.000 1.103 348 L CA 1.447 56.301 54.840 0.025 0.000 0.769 348 L CB -0.792 41.258 42.059 -0.016 0.000 0.908 348 L HN 0.171 nan 8.230 nan 0.000 0.438 349 K N -1.611 118.653 120.400 -0.227 0.000 2.211 349 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 349 K C -0.256 176.102 176.600 -0.403 0.000 1.050 349 K CA 0.737 56.774 56.287 -0.417 0.000 0.945 349 K CB -0.080 31.982 32.500 -0.730 0.000 0.732 349 K HN 0.150 nan 8.250 nan 0.000 0.451 350 Y N 0.560 120.870 120.300 0.015 0.000 2.387 350 Y HA 0.293 4.843 4.550 -0.001 0.000 0.336 350 Y C 0.390 176.289 175.900 -0.002 0.000 1.067 350 Y CA -1.128 56.971 58.100 -0.001 0.000 1.114 350 Y CB 0.821 39.299 38.460 0.029 0.000 1.208 350 Y HN -0.195 nan 8.280 nan 0.000 0.458 351 L N 4.852 126.148 121.223 0.122 0.000 2.452 351 L HA 0.157 4.497 4.340 -0.001 0.000 0.267 351 L C -1.379 175.498 176.870 0.013 0.000 1.188 351 L CA -1.521 53.346 54.840 0.046 0.000 0.821 351 L CB 0.642 42.703 42.059 0.003 0.000 1.102 351 L HN 0.466 nan 8.230 nan 0.000 0.470 352 P HA -0.214 nan 4.420 nan 0.000 0.216 352 P C 1.585 178.797 177.300 -0.146 0.000 1.153 352 P CA 1.604 64.715 63.100 0.018 0.000 0.858 352 P CB 0.115 31.906 31.700 0.151 0.000 0.789 353 S N -1.444 113.966 115.700 -0.484 0.000 2.382 353 S HA -0.120 4.349 4.470 -0.001 0.000 0.228 353 S C 1.963 176.502 174.600 -0.102 0.000 1.027 353 S CA 1.522 59.308 58.200 -0.691 0.000 0.991 353 S CB -1.679 60.959 63.200 -0.937 0.000 0.823 353 S HN -0.023 nan 8.310 nan 0.000 0.469 354 V N 2.230 122.041 119.914 -0.171 0.000 2.323 354 V HA -0.046 4.073 4.120 -0.001 0.000 0.244 354 V C 2.483 178.433 176.094 -0.240 0.000 1.041 354 V CA 1.629 63.727 62.300 -0.338 0.000 1.025 354 V CB -0.776 30.833 31.823 -0.356 0.000 0.656 354 V HN 0.484 nan 8.190 nan 0.000 0.451 355 I N 0.802 121.293 120.570 -0.132 0.000 2.226 355 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 355 I C 2.709 178.794 176.117 -0.054 0.000 1.100 355 I CA 1.499 62.728 61.300 -0.119 0.000 1.374 355 I CB -0.666 37.293 38.000 -0.069 0.000 1.057 355 I HN 0.284 nan 8.210 nan 0.000 0.413 356 A N 0.931 123.768 122.820 0.029 0.000 1.902 356 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 356 A C 2.565 180.357 177.584 0.348 0.000 1.181 356 A CA 1.971 54.103 52.037 0.158 0.000 0.623 356 A CB -0.826 18.238 19.000 0.106 0.000 0.818 356 A HN 0.439 nan 8.150 nan 0.000 0.443 357 A N -0.288 122.691 122.820 0.264 0.000 1.898 357 A HA 0.190 4.510 4.320 -0.001 0.000 0.216 357 A C 2.488 179.945 177.584 -0.213 0.000 1.181 357 A CA 2.024 53.986 52.037 -0.124 0.000 0.620 357 A CB -0.936 17.686 19.000 -0.629 0.000 0.819 357 A HN 1.036 nan 8.150 nan 0.000 0.442 358 A N -0.225 122.476 122.820 -0.198 0.000 1.898 358 A HA 0.229 4.548 4.320 -0.001 0.000 0.216 358 A C 2.480 180.070 177.584 0.009 0.000 1.181 358 A CA 1.876 53.823 52.037 -0.151 0.000 0.620 358 A CB -0.920 17.950 19.000 -0.218 0.000 0.819 358 A HN 0.985 nan 8.150 nan 0.000 0.442 359 A N -1.209 121.638 122.820 0.044 0.000 1.898 359 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 359 A C 2.023 179.753 177.584 0.243 0.000 1.181 359 A CA 1.589 53.678 52.037 0.087 0.000 0.620 359 A CB -0.693 18.343 19.000 0.061 0.000 0.819 359 A HN 0.610 nan 8.150 nan 0.000 0.442 360 F N 0.179 120.272 119.950 0.240 0.000 2.186 360 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 360 F C 2.165 178.170 175.800 0.342 0.000 1.090 360 F CA 2.018 60.245 58.000 0.378 0.000 1.307 360 F CB -0.594 38.746 39.000 0.567 0.000 1.019 360 F HN 0.522 nan 8.300 nan 0.000 0.489 361 H N -0.563 118.603 119.070 0.161 0.000 2.357 361 H HA -0.112 4.444 4.556 -0.001 0.000 0.301 361 H C 2.055 177.399 175.328 0.028 0.000 1.082 361 H CA 2.091 58.175 56.048 0.060 0.000 1.342 361 H CB -0.499 29.292 29.762 0.049 0.000 1.389 361 H HN 0.267 nan 8.280 nan 0.000 0.511 362 L N 0.377 121.578 121.223 -0.036 0.000 2.093 362 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 362 L C 2.352 179.220 176.870 -0.003 0.000 1.085 362 L CA 1.871 56.687 54.840 -0.041 0.000 0.755 362 L CB -1.273 40.814 42.059 0.046 0.000 0.904 362 L HN 0.420 nan 8.230 nan 0.000 0.435 363 A N -1.016 121.798 122.820 -0.010 0.000 1.897 363 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 363 A C 2.166 179.719 177.584 -0.052 0.000 1.181 363 A CA 1.545 53.584 52.037 0.004 0.000 0.620 363 A CB -0.865 18.173 19.000 0.064 0.000 0.821 363 A HN 0.394 nan 8.150 nan 0.000 0.443 364 L N -1.623 119.498 121.223 -0.171 0.000 2.046 364 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 364 L C 2.269 179.064 176.870 -0.124 0.000 1.077 364 L CA 2.044 56.754 54.840 -0.216 0.000 0.747 364 L CB -1.136 40.691 42.059 -0.387 0.000 0.896 364 L HN 0.556 nan 8.230 nan 0.000 0.432 365 Y N -0.238 119.898 120.300 -0.274 0.000 2.242 365 Y HA -0.232 4.318 4.550 -0.001 0.000 0.291 365 Y C 2.444 178.285 175.900 -0.098 0.000 1.137 365 Y CA 2.168 60.136 58.100 -0.219 0.000 1.181 365 Y CB -0.392 37.858 38.460 -0.350 0.000 0.989 365 Y HN 0.193 nan 8.280 nan 0.000 0.527 366 T N -0.568 114.014 114.554 0.047 0.000 2.674 366 T HA -0.182 4.167 4.350 -0.001 0.000 0.265 366 T C 1.962 176.643 174.700 -0.031 0.000 1.039 366 T CA 1.909 64.044 62.100 0.059 0.000 1.150 366 T CB -0.758 68.231 68.868 0.201 0.000 0.864 366 T HN 0.155 nan 8.240 nan 0.000 0.427 367 V N 1.756 121.648 119.914 -0.036 0.000 2.256 367 V HA -0.099 4.021 4.120 -0.001 0.000 0.240 367 V C 2.976 179.018 176.094 -0.087 0.000 1.036 367 V CA 2.091 64.362 62.300 -0.048 0.000 1.008 367 V CB -1.112 30.690 31.823 -0.036 0.000 0.648 367 V HN 0.697 nan 8.190 nan 0.000 0.453 368 T N -2.970 111.521 114.554 -0.105 0.000 3.044 368 T HA 0.307 4.657 4.350 -0.001 0.000 0.255 368 T C 1.591 176.197 174.700 -0.156 0.000 1.073 368 T CA 1.225 63.261 62.100 -0.106 0.000 1.125 368 T CB 0.719 69.540 68.868 -0.078 0.000 0.908 368 T HN 1.083 nan 8.240 nan 0.000 0.480 369 G N 0.853 109.504 108.800 -0.249 0.000 2.176 369 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.232 369 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.232 369 G C -0.044 174.739 174.900 -0.195 0.000 0.986 369 G CA 0.072 44.927 45.100 -0.409 0.000 0.643 369 G HN 0.688 nan 8.290 nan 0.000 0.522 370 Q N 0.315 120.069 119.800 -0.078 0.000 2.396 370 Q HA 0.649 4.989 4.340 -0.001 0.000 0.221 370 Q C 0.188 176.262 176.000 0.124 0.000 1.025 370 Q CA 0.327 56.145 55.803 0.025 0.000 0.946 370 Q CB 0.938 29.674 28.738 -0.003 0.000 1.224 370 Q HN 0.276 nan 8.270 nan 0.000 0.539 371 S N -0.291 115.523 115.700 0.191 0.000 2.648 371 S HA 0.256 4.725 4.470 -0.001 0.000 0.305 371 S C -1.291 173.529 174.600 0.368 0.000 1.094 371 S CA -0.799 57.624 58.200 0.373 0.000 0.983 371 S CB 0.713 64.141 63.200 0.380 0.000 1.101 371 S HN 0.625 nan 8.310 nan 0.000 0.514 372 W N 5.482 127.004 121.300 0.371 0.000 2.589 372 W HA -0.012 4.647 4.660 -0.001 0.000 0.350 372 W C -2.549 174.026 176.519 0.094 0.000 1.201 372 W CA -0.627 56.814 57.345 0.160 0.000 1.225 372 W CB 0.013 29.472 29.460 -0.002 0.000 1.226 372 W HN 0.336 nan 8.180 nan 0.000 0.578 373 P HA -0.026 nan 4.420 nan 0.000 0.275 373 P C 0.341 177.417 177.300 -0.372 0.000 1.228 373 P CA 0.224 63.184 63.100 -0.234 0.000 0.786 373 P CB 1.149 32.775 31.700 -0.124 0.000 0.927 374 E N 2.369 122.469 120.200 -0.166 0.000 2.085 374 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 374 E C 1.797 178.312 176.600 -0.143 0.000 0.994 374 E CA 2.346 58.672 56.400 -0.123 0.000 0.801 374 E CB -0.790 28.884 29.700 -0.043 0.000 0.743 374 E HN 0.473 nan 8.360 nan 0.000 0.453 375 S N -0.262 115.379 115.700 -0.099 0.000 2.400 375 S HA -0.167 4.302 4.470 -0.001 0.000 0.232 375 S C 2.006 176.515 174.600 -0.152 0.000 1.025 375 S CA 1.305 59.498 58.200 -0.012 0.000 0.993 375 S CB -0.447 62.855 63.200 0.170 0.000 0.808 375 S HN 0.353 nan 8.310 nan 0.000 0.478 376 L N 0.668 121.598 121.223 -0.488 0.000 2.446 376 L HA 0.137 4.477 4.340 -0.001 0.000 0.219 376 L C 2.339 178.908 176.870 -0.501 0.000 1.116 376 L CA 0.166 54.513 54.840 -0.821 0.000 0.844 376 L CB -0.191 40.938 42.059 -1.551 0.000 0.970 376 L HN 0.228 nan 8.230 nan 0.000 0.457 377 V N -0.622 119.084 119.914 -0.347 0.000 2.358 377 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 377 V C 2.450 178.536 176.094 -0.013 0.000 1.047 377 V CA 1.380 63.679 62.300 -0.003 0.000 1.035 377 V CB -0.394 31.453 31.823 0.040 0.000 0.658 377 V HN 0.452 nan 8.190 nan 0.000 0.452 378 Q N 0.073 119.838 119.800 -0.058 0.000 2.123 378 Q HA -0.176 4.163 4.340 -0.001 0.000 0.199 378 Q C 2.248 178.221 176.000 -0.046 0.000 0.966 378 Q CA 1.521 57.305 55.803 -0.031 0.000 0.845 378 Q CB -0.293 28.435 28.738 -0.016 0.000 0.907 378 Q HN 0.664 nan 8.270 nan 0.000 0.439 379 K N 0.397 120.739 120.400 -0.096 0.000 2.025 379 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 379 K C 2.027 178.529 176.600 -0.163 0.000 1.049 379 K CA 1.853 58.050 56.287 -0.150 0.000 0.933 379 K CB 0.057 32.419 32.500 -0.230 0.000 0.714 379 K HN 0.299 nan 8.250 nan 0.000 0.438 380 T N -4.026 110.453 114.554 -0.125 0.000 3.040 380 T HA 0.193 4.543 4.350 -0.001 0.000 0.252 380 T C 1.388 175.893 174.700 -0.325 0.000 1.064 380 T CA 0.639 62.643 62.100 -0.160 0.000 1.110 380 T CB 0.288 69.096 68.868 -0.100 0.000 0.921 380 T HN 0.415 nan 8.240 nan 0.000 0.480 381 G N 0.800 109.531 108.800 -0.116 0.000 2.148 381 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 381 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 381 G C -0.318 174.633 174.900 0.085 0.000 0.981 381 G CA 0.214 45.290 45.100 -0.039 0.000 0.670 381 G HN 0.597 nan 8.290 nan 0.000 0.528 382 Y N 1.563 121.962 120.300 0.166 0.000 2.326 382 Y HA 0.622 5.171 4.550 -0.001 0.000 0.337 382 Y C 1.118 177.126 175.900 0.180 0.000 1.023 382 Y CA -0.906 57.253 58.100 0.097 0.000 1.143 382 Y CB 1.337 39.778 38.460 -0.031 0.000 1.183 382 Y HN 0.339 nan 8.280 nan 0.000 0.485 383 T N -1.086 113.592 114.554 0.206 0.000 2.949 383 T HA 0.416 4.765 4.350 -0.001 0.000 0.287 383 T C 0.781 175.430 174.700 -0.084 0.000 1.034 383 T CA -0.820 61.356 62.100 0.126 0.000 1.018 383 T CB 1.061 69.984 68.868 0.092 0.000 1.135 383 T HN 0.342 nan 8.240 nan 0.000 0.532 384 L N 0.273 121.428 121.223 -0.114 0.000 2.265 384 L HA 0.095 4.435 4.340 -0.001 0.000 0.215 384 L C 2.713 179.480 176.870 -0.172 0.000 1.117 384 L CA 1.419 56.114 54.840 -0.242 0.000 0.782 384 L CB -0.980 40.928 42.059 -0.252 0.000 0.914 384 L HN 0.870 nan 8.230 nan 0.000 0.441 385 E N -0.374 119.769 120.200 -0.095 0.000 2.072 385 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 385 E C 2.231 178.783 176.600 -0.080 0.000 0.985 385 E CA 1.812 58.170 56.400 -0.069 0.000 0.801 385 E CB -0.051 29.631 29.700 -0.029 0.000 0.750 385 E HN 0.540 nan 8.360 nan 0.000 0.452 386 T N -1.612 112.893 114.554 -0.082 0.000 2.942 386 T HA -0.016 4.333 4.350 -0.001 0.000 0.265 386 T C 1.759 176.334 174.700 -0.207 0.000 1.062 386 T CA 0.784 62.825 62.100 -0.099 0.000 1.139 386 T CB -0.218 68.630 68.868 -0.033 0.000 0.883 386 T HN 0.155 nan 8.240 nan 0.000 0.468 387 L N 0.213 121.265 121.223 -0.285 0.000 2.591 387 L HA 0.299 4.638 4.340 -0.001 0.000 0.228 387 L C 2.717 179.411 176.870 -0.293 0.000 1.133 387 L CA 0.223 54.832 54.840 -0.385 0.000 0.880 387 L CB -0.356 41.380 42.059 -0.538 0.000 1.033 387 L HN 0.245 nan 8.230 nan 0.000 0.450 388 K N 1.208 121.485 120.400 -0.205 0.000 2.009 388 K HA -0.160 4.160 4.320 -0.001 0.000 0.210 388 K C -0.465 176.063 176.600 -0.119 0.000 1.049 388 K CA 1.492 57.688 56.287 -0.152 0.000 0.929 388 K CB -0.657 31.779 32.500 -0.106 0.000 0.714 388 K HN 0.138 nan 8.250 nan 0.000 0.440 389 P HA -0.188 nan 4.420 nan 0.000 0.214 389 P C 1.557 178.797 177.300 -0.100 0.000 1.163 389 P CA 1.141 64.232 63.100 -0.014 0.000 0.889 389 P CB -0.106 31.649 31.700 0.092 0.000 0.790 390 C N -1.326 117.746 119.300 -0.380 0.000 2.425 390 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 390 C C 2.532 177.329 174.990 -0.323 0.000 1.280 390 C CA 0.497 59.046 59.018 -0.783 0.000 1.744 390 C CB -1.974 25.156 27.740 -1.018 0.000 1.989 390 C HN 0.087 nan 8.230 nan 0.000 0.491 391 L N 0.601 121.687 121.223 -0.229 0.000 2.046 391 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 391 L C 2.348 179.210 176.870 -0.013 0.000 1.077 391 L CA 1.910 56.681 54.840 -0.114 0.000 0.747 391 L CB -0.634 41.344 42.059 -0.135 0.000 0.896 391 L HN 0.354 nan 8.230 nan 0.000 0.432 392 L N -1.208 120.005 121.223 -0.016 0.000 2.093 392 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 392 L C 2.195 179.120 176.870 0.092 0.000 1.085 392 L CA 1.028 55.901 54.840 0.055 0.000 0.755 392 L CB -0.728 41.347 42.059 0.026 0.000 0.904 392 L HN 0.246 nan 8.230 nan 0.000 0.435 393 D N 0.038 120.473 120.400 0.058 0.000 2.097 393 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 393 D C 2.109 178.530 176.300 0.202 0.000 0.989 393 D CA 1.135 55.184 54.000 0.081 0.000 0.827 393 D CB -0.071 40.745 40.800 0.026 0.000 0.966 393 D HN 0.102 nan 8.370 nan 0.000 0.456 394 L N 0.217 121.570 121.223 0.218 0.000 2.141 394 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 394 L C 2.148 179.148 176.870 0.216 0.000 1.094 394 L CA 1.558 56.519 54.840 0.202 0.000 0.763 394 L CB -0.504 41.581 42.059 0.043 0.000 0.908 394 L HN 0.068 nan 8.230 nan 0.000 0.437 395 H N -0.710 118.426 119.070 0.110 0.000 2.353 395 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 395 H C 2.189 177.599 175.328 0.136 0.000 1.090 395 H CA 2.113 58.244 56.048 0.138 0.000 1.327 395 H CB 0.093 29.903 29.762 0.081 0.000 1.383 395 H HN 0.454 nan 8.280 nan 0.000 0.508 396 Q N -0.922 118.912 119.800 0.056 0.000 2.084 396 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 396 Q C 2.229 178.259 176.000 0.050 0.000 0.978 396 Q CA 1.922 57.720 55.803 -0.008 0.000 0.844 396 Q CB 0.001 28.759 28.738 0.033 0.000 0.898 396 Q HN 0.451 nan 8.270 nan 0.000 0.426 397 T N 0.316 114.951 114.554 0.135 0.000 2.708 397 T HA -0.197 4.153 4.350 -0.001 0.000 0.266 397 T C 1.440 176.236 174.700 0.161 0.000 1.037 397 T CA 1.275 63.474 62.100 0.164 0.000 1.146 397 T CB -0.419 68.580 68.868 0.220 0.000 0.865 397 T HN 0.310 nan 8.240 nan 0.000 0.435 398 Y N 1.779 122.078 120.300 -0.002 0.000 2.145 398 Y HA -0.015 4.534 4.550 -0.001 0.000 0.286 398 Y C 2.051 177.963 175.900 0.020 0.000 1.145 398 Y CA 0.688 58.798 58.100 0.016 0.000 1.148 398 Y CB -0.896 37.600 38.460 0.061 0.000 0.981 398 Y HN 0.161 nan 8.280 nan 0.000 0.507 399 L N -0.449 120.741 121.223 -0.055 0.000 2.083 399 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 399 L C 2.294 179.134 176.870 -0.050 0.000 1.083 399 L CA 1.574 56.313 54.840 -0.168 0.000 0.752 399 L CB -0.340 41.567 42.059 -0.253 0.000 0.899 399 L HN 0.056 nan 8.230 nan 0.000 0.433 400 R N -0.908 119.605 120.500 0.022 0.000 2.317 400 R HA 0.149 4.488 4.340 -0.001 0.000 0.208 400 R C 2.254 178.626 176.300 0.121 0.000 0.914 400 R CA 0.487 56.623 56.100 0.060 0.000 1.060 400 R CB -0.022 30.319 30.300 0.068 0.000 1.015 400 R HN 0.243 nan 8.270 nan 0.000 0.498 401 A N 2.481 125.388 122.820 0.145 0.000 1.927 401 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 401 A C -0.510 177.180 177.584 0.176 0.000 1.185 401 A CA 1.353 53.498 52.037 0.179 0.000 0.639 401 A CB -1.241 17.905 19.000 0.244 0.000 0.820 401 A HN 0.148 nan 8.150 nan 0.000 0.451 402 P HA -0.145 nan 4.420 nan 0.000 0.222 402 P C 1.055 178.416 177.300 0.101 0.000 1.147 402 P CA 1.311 64.477 63.100 0.110 0.000 0.790 402 P CB -0.007 31.736 31.700 0.072 0.000 0.780 403 Q N -2.618 117.242 119.800 0.101 0.000 2.247 403 Q HA 0.030 4.369 4.340 -0.001 0.000 0.211 403 Q C 0.526 176.578 176.000 0.086 0.000 0.861 403 Q CA 0.051 55.899 55.803 0.075 0.000 0.949 403 Q CB -0.645 28.116 28.738 0.039 0.000 1.115 403 Q HN 0.375 nan 8.270 nan 0.000 0.507 404 H N 1.294 120.392 119.070 0.046 0.000 2.897 404 H HA 0.170 4.725 4.556 -0.001 0.000 0.347 404 H C 0.899 176.255 175.328 0.047 0.000 1.068 404 H CA 0.932 57.008 56.048 0.047 0.000 1.426 404 H CB 1.261 31.056 29.762 0.056 0.000 1.410 404 H HN 0.221 nan 8.280 nan 0.000 0.597 405 A N 4.839 127.667 122.820 0.013 0.000 1.978 405 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 405 A C 0.988 178.697 177.584 0.208 0.000 1.170 405 A CA 1.015 53.104 52.037 0.086 0.000 0.636 405 A CB 0.017 19.019 19.000 0.002 0.000 0.810 405 A HN 0.616 nan 8.150 nan 0.000 0.448 406 Q N -0.187 119.868 119.800 0.426 0.000 2.296 406 Q HA 0.426 4.766 4.340 -0.001 0.000 0.257 406 Q C 0.131 176.228 176.000 0.161 0.000 0.942 406 Q CA 0.050 56.006 55.803 0.255 0.000 0.939 406 Q CB 1.447 30.309 28.738 0.207 0.000 1.198 406 Q HN 0.402 nan 8.270 nan 0.000 0.429 407 Q N 0.547 120.422 119.800 0.125 0.000 2.140 407 Q HA 0.207 4.546 4.340 -0.001 0.000 0.227 407 Q C 0.672 176.738 176.000 0.110 0.000 0.798 407 Q CA 0.095 55.967 55.803 0.115 0.000 0.987 407 Q CB 0.909 29.715 28.738 0.113 0.000 1.161 407 Q HN 0.504 nan 8.270 nan 0.000 0.480 408 S N 0.918 116.678 115.700 0.100 0.000 2.402 408 S HA -0.011 4.458 4.470 -0.001 0.000 0.229 408 S C 1.945 176.617 174.600 0.119 0.000 1.021 408 S CA 0.753 59.011 58.200 0.097 0.000 0.974 408 S CB -0.003 63.248 63.200 0.085 0.000 0.800 408 S HN 0.329 nan 8.310 nan 0.000 0.484 409 I N 1.229 121.878 120.570 0.132 0.000 2.252 409 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 409 I C 2.697 179.051 176.117 0.395 0.000 1.102 409 I CA 1.132 62.570 61.300 0.231 0.000 1.385 409 I CB -0.303 37.759 38.000 0.104 0.000 1.064 409 I HN 0.180 nan 8.210 nan 0.000 0.414 410 R N 0.444 121.144 120.500 0.333 0.000 2.081 410 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 410 R C 2.309 178.717 176.300 0.180 0.000 1.131 410 R CA 1.119 57.403 56.100 0.308 0.000 0.960 410 R CB -0.227 30.221 30.300 0.247 0.000 0.856 410 R HN 0.317 nan 8.270 nan 0.000 0.436 411 E N 0.919 121.205 120.200 0.144 0.000 2.058 411 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 411 E C 1.844 178.496 176.600 0.087 0.000 0.997 411 E CA 1.137 57.596 56.400 0.098 0.000 0.801 411 E CB -0.083 29.666 29.700 0.081 0.000 0.746 411 E HN 0.242 nan 8.360 nan 0.000 0.450 412 K N -0.092 120.363 120.400 0.093 0.000 2.044 412 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 412 K C 1.464 178.022 176.600 -0.070 0.000 1.049 412 K CA 1.441 57.729 56.287 0.002 0.000 0.927 412 K CB -0.221 32.245 32.500 -0.057 0.000 0.713 412 K HN 0.111 nan 8.250 nan 0.000 0.443 413 Y N 0.642 120.916 120.300 -0.043 0.000 2.470 413 Y HA 0.107 4.656 4.550 -0.001 0.000 0.302 413 Y C 1.211 177.083 175.900 -0.047 0.000 1.194 413 Y CA 0.264 58.316 58.100 -0.080 0.000 1.271 413 Y CB 0.434 38.756 38.460 -0.231 0.000 1.092 413 Y HN 0.038 nan 8.280 nan 0.000 0.513 414 K N -0.320 120.133 120.400 0.088 0.000 2.356 414 K HA 0.039 4.358 4.320 -0.001 0.000 0.195 414 K C 0.080 176.713 176.600 0.053 0.000 1.037 414 K CA 0.000 56.319 56.287 0.054 0.000 1.014 414 K CB 0.156 32.681 32.500 0.041 0.000 0.815 414 K HN 0.182 nan 8.250 nan 0.000 0.507 415 N N 1.094 119.839 118.700 0.074 0.000 2.479 415 N HA -0.056 4.683 4.740 -0.001 0.000 0.257 415 N C 0.960 176.454 175.510 -0.027 0.000 1.232 415 N CA 0.210 53.276 53.050 0.027 0.000 0.920 415 N CB 1.385 39.894 38.487 0.036 0.000 1.105 415 N HN 0.062 nan 8.380 nan 0.000 0.444 416 S N 1.435 117.083 115.700 -0.087 0.000 2.419 416 S HA -0.192 4.278 4.470 -0.001 0.000 0.233 416 S C 1.581 175.975 174.600 -0.343 0.000 1.016 416 S CA 0.875 58.983 58.200 -0.153 0.000 0.974 416 S CB -0.077 63.053 63.200 -0.117 0.000 0.786 416 S HN 0.664 nan 8.310 nan 0.000 0.492 417 K N 0.658 120.843 120.400 -0.358 0.000 2.074 417 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 417 K C 0.633 176.806 176.600 -0.710 0.000 1.048 417 K CA 1.588 57.537 56.287 -0.563 0.000 0.926 417 K CB -0.270 31.847 32.500 -0.639 0.000 0.713 417 K HN 0.581 nan 8.250 nan 0.000 0.444 418 Y N -0.208 119.951 120.300 -0.235 0.000 2.625 418 Y HA 0.163 4.712 4.550 -0.001 0.000 0.285 418 Y C -0.388 175.567 175.900 0.092 0.000 1.168 418 Y CA 0.011 58.077 58.100 -0.057 0.000 1.250 418 Y CB -0.181 38.188 38.460 -0.152 0.000 1.130 418 Y HN 0.251 nan 8.280 nan 0.000 0.526 419 H N -1.693 117.425 119.070 0.080 0.000 3.047 419 H HA -0.183 4.372 4.556 -0.001 0.000 0.263 419 H C 1.710 177.071 175.328 0.055 0.000 1.168 419 H CA 0.730 56.810 56.048 0.053 0.000 1.152 419 H CB -1.520 28.272 29.762 0.049 0.000 1.278 419 H HN 0.537 nan 8.280 nan 0.000 0.339 420 G N -0.287 108.591 108.800 0.130 0.000 2.249 420 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.273 420 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.273 420 G C 1.155 176.085 174.900 0.050 0.000 1.036 420 G CA 1.039 46.186 45.100 0.078 0.000 0.824 420 G HN 1.155 nan 8.290 nan 0.000 0.504 421 V N -1.741 118.212 119.914 0.065 0.000 2.809 421 V HA 0.002 4.121 4.120 -0.001 0.000 0.256 421 V C 2.613 178.573 176.094 -0.224 0.000 1.080 421 V CA 2.409 64.697 62.300 -0.021 0.000 1.102 421 V CB -0.335 31.509 31.823 0.035 0.000 0.705 421 V HN 1.213 nan 8.190 nan 0.000 0.475 422 S N 0.142 115.612 115.700 -0.383 0.000 2.561 422 S HA 0.138 4.607 4.470 -0.001 0.000 0.225 422 S C 1.647 176.155 174.600 -0.153 0.000 0.977 422 S CA 1.033 58.891 58.200 -0.570 0.000 0.926 422 S CB -0.592 62.237 63.200 -0.619 0.000 0.769 422 S HN 0.615 nan 8.310 nan 0.000 0.533 423 L N 0.526 121.707 121.223 -0.069 0.000 2.446 423 L HA 0.336 4.676 4.340 -0.001 0.000 0.219 423 L C 0.711 177.585 176.870 0.007 0.000 1.116 423 L CA -0.021 54.812 54.840 -0.011 0.000 0.844 423 L CB -0.323 41.737 42.059 0.002 0.000 0.970 423 L HN 0.253 nan 8.230 nan 0.000 0.457 424 L N 0.501 121.735 121.223 0.018 0.000 2.483 424 L HA -0.017 4.323 4.340 -0.001 0.000 0.275 424 L C 0.038 176.932 176.870 0.041 0.000 1.220 424 L CA 0.095 54.963 54.840 0.045 0.000 0.833 424 L CB 0.068 42.176 42.059 0.082 0.000 1.102 424 L HN 0.164 nan 8.230 nan 0.000 0.490 425 N N 2.571 121.277 118.700 0.011 0.000 2.472 425 N HA 0.243 4.982 4.740 -0.001 0.000 0.277 425 N C -2.364 173.091 175.510 -0.091 0.000 1.081 425 N CA -1.071 51.951 53.050 -0.047 0.000 0.973 425 N CB 0.621 39.089 38.487 -0.031 0.000 1.105 425 N HN 0.404 nan 8.380 nan 0.000 0.470 426 P HA 0.121 nan 4.420 nan 0.000 0.271 426 P C -2.546 174.707 177.300 -0.078 0.000 1.216 426 P CA -0.978 61.855 63.100 -0.444 0.000 0.771 426 P CB -0.005 31.140 31.700 -0.924 0.000 0.864 427 P HA 0.008 nan 4.420 nan 0.000 0.269 427 P C 1.022 178.444 177.300 0.204 0.000 1.209 427 P CA 0.044 63.244 63.100 0.167 0.000 0.776 427 P CB 0.891 32.751 31.700 0.267 0.000 0.876 428 E N 1.522 121.805 120.200 0.139 0.000 2.051 428 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 428 E C 0.297 177.023 176.600 0.209 0.000 0.991 428 E CA 0.924 57.399 56.400 0.126 0.000 0.799 428 E CB -0.464 29.281 29.700 0.076 0.000 0.748 428 E HN 0.601 nan 8.360 nan 0.000 0.449 429 T N -2.622 112.033 114.554 0.168 0.000 2.864 429 T HA 0.475 4.824 4.350 -0.001 0.000 0.299 429 T C 0.645 175.309 174.700 -0.060 0.000 1.166 429 T CA -0.876 61.277 62.100 0.089 0.000 1.007 429 T CB 1.414 70.317 68.868 0.058 0.000 1.219 429 T HN 0.060 nan 8.240 nan 0.000 0.506 430 L N 0.070 121.149 121.223 -0.240 0.000 2.354 430 L HA 0.303 4.643 4.340 -0.001 0.000 0.212 430 L C 0.180 176.841 176.870 -0.349 0.000 1.091 430 L CA -0.117 54.474 54.840 -0.414 0.000 0.828 430 L CB -0.718 41.079 42.059 -0.437 0.000 0.973 430 L HN 0.865 nan 8.230 nan 0.000 0.461 431 N N -0.387 118.222 118.700 -0.151 0.000 2.648 431 N HA -0.145 4.594 4.740 -0.001 0.000 0.265 431 N C -0.679 174.766 175.510 -0.109 0.000 1.100 431 N CA -0.038 52.967 53.050 -0.076 0.000 0.715 431 N CB -0.973 37.517 38.487 0.004 0.000 0.881 431 N HN 0.045 nan 8.380 nan 0.000 0.548 432 V N 0.000 119.853 119.914 -0.102 0.000 2.409 432 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 432 V CA 0.000 62.241 62.300 -0.099 0.000 1.235 432 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556