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 3ddq_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 NVHHHHHHH 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 0.000 174.606 174.600 0.010 0.000 1.055 171 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 171 S CB 0.000 63.201 63.200 0.002 0.000 0.593 172 V N 2.308 122.234 119.914 0.021 0.000 2.594 172 V HA -0.076 4.043 4.120 -0.001 0.000 0.253 172 V C 1.871 177.989 176.094 0.041 0.000 1.069 172 V CA 2.480 64.804 62.300 0.040 0.000 1.082 172 V CB -1.439 30.409 31.823 0.042 0.000 0.680 172 V HN 0.742 nan 8.190 nan 0.000 0.469 173 N N 0.628 119.343 118.700 0.026 0.000 2.364 173 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 173 N C 1.477 177.002 175.510 0.026 0.000 1.022 173 N CA 1.419 54.484 53.050 0.024 0.000 0.883 173 N CB -0.195 38.303 38.487 0.018 0.000 0.965 173 N HN 0.681 nan 8.380 nan 0.000 0.438 174 E N 0.131 120.343 120.200 0.020 0.000 2.463 174 E HA 0.122 4.471 4.350 -0.001 0.000 0.193 174 E C -0.309 176.312 176.600 0.035 0.000 1.041 174 E CA -0.176 56.229 56.400 0.008 0.000 0.879 174 E CB 0.644 30.323 29.700 -0.034 0.000 0.997 174 E HN -0.135 nan 8.360 nan 0.000 0.478 175 V N 1.999 121.960 119.914 0.079 0.000 5.889 175 V HA -0.220 3.900 4.120 -0.001 0.000 0.209 175 V C -1.819 174.383 176.094 0.181 0.000 0.681 175 V CA 0.469 62.866 62.300 0.163 0.000 0.547 175 V CB -1.042 30.908 31.823 0.212 0.000 0.309 175 V HN 0.262 nan 8.190 nan 0.000 0.471 176 P HA -0.058 nan 4.420 nan 0.000 0.217 176 P C 1.137 178.521 177.300 0.140 0.000 1.150 176 P CA 1.361 64.526 63.100 0.107 0.000 0.832 176 P CB 0.168 31.880 31.700 0.021 0.000 0.787 177 D N -2.828 117.545 120.400 -0.046 0.000 2.363 177 D HA -0.051 4.588 4.640 -0.001 0.000 0.220 177 D C 0.725 176.677 176.300 -0.579 0.000 0.994 177 D CA 0.962 54.749 54.000 -0.355 0.000 0.890 177 D CB -0.231 40.224 40.800 -0.574 0.000 0.906 177 D HN 0.326 nan 8.370 nan 0.000 0.530 178 Y N -2.255 118.091 120.300 0.077 0.000 2.448 178 Y HA 0.104 4.653 4.550 -0.001 0.000 0.257 178 Y C 1.753 177.676 175.900 0.038 0.000 1.089 178 Y CA -0.348 57.773 58.100 0.035 0.000 1.245 178 Y CB -0.448 38.030 38.460 0.031 0.000 1.282 178 Y HN 0.101 nan 8.280 nan 0.000 0.529 179 H N -0.485 118.673 119.070 0.147 0.000 2.387 179 H HA -0.095 4.460 4.556 -0.000 0.000 0.299 179 H C 1.364 176.777 175.328 0.142 0.000 1.099 179 H CA 2.028 58.151 56.048 0.126 0.000 1.315 179 H CB 0.033 29.847 29.762 0.087 0.000 1.380 179 H HN 0.091 nan 8.280 nan 0.000 0.513 180 E N 0.666 120.532 120.200 -0.557 0.000 2.107 180 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 180 E C 1.739 178.333 176.600 -0.010 0.000 0.982 180 E CA 0.875 57.101 56.400 -0.290 0.000 0.809 180 E CB -0.134 29.344 29.700 -0.369 0.000 0.756 180 E HN 0.607 nan 8.360 nan 0.000 0.459 181 D N 0.937 121.341 120.400 0.006 0.000 2.104 181 D HA -0.117 4.523 4.640 -0.001 0.000 0.194 181 D C 2.131 178.512 176.300 0.136 0.000 0.994 181 D CA 0.759 54.808 54.000 0.081 0.000 0.830 181 D CB -0.271 40.593 40.800 0.107 0.000 0.959 181 D HN 0.169 nan 8.370 nan 0.000 0.452 182 I N 0.022 120.681 120.570 0.148 0.000 2.179 182 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 182 I C 2.369 178.582 176.117 0.161 0.000 1.088 182 I CA 1.152 62.550 61.300 0.163 0.000 1.357 182 I CB -0.280 37.801 38.000 0.135 0.000 1.051 182 I HN 0.085 nan 8.210 nan 0.000 0.409 183 H N 0.818 119.939 119.070 0.084 0.000 2.319 183 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 183 H C 2.235 177.652 175.328 0.148 0.000 1.092 183 H CA 2.415 58.527 56.048 0.107 0.000 1.302 183 H CB -0.182 29.663 29.762 0.139 0.000 1.373 183 H HN 0.144 nan 8.280 nan 0.000 0.497 184 T N -0.186 114.459 114.554 0.151 0.000 2.788 184 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 184 T C 1.564 176.328 174.700 0.107 0.000 1.044 184 T CA 1.485 63.648 62.100 0.105 0.000 1.139 184 T CB -0.610 68.335 68.868 0.129 0.000 0.867 184 T HN 0.412 nan 8.240 nan 0.000 0.454 185 Y N 1.705 122.009 120.300 0.006 0.000 2.163 185 Y HA 0.043 4.592 4.550 -0.001 0.000 0.288 185 Y C 1.981 177.878 175.900 -0.005 0.000 1.136 185 Y CA 0.764 58.866 58.100 0.004 0.000 1.147 185 Y CB -0.606 37.857 38.460 0.006 0.000 0.987 185 Y HN 0.117 nan 8.280 nan 0.000 0.509 186 L N -0.326 120.824 121.223 -0.122 0.000 2.083 186 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 186 L C 2.611 179.485 176.870 0.007 0.000 1.083 186 L CA 1.175 55.897 54.840 -0.198 0.000 0.752 186 L CB -0.503 41.339 42.059 -0.363 0.000 0.899 186 L HN 0.113 nan 8.230 nan 0.000 0.433 187 R N 0.280 120.794 120.500 0.023 0.000 2.092 187 R HA -0.133 4.207 4.340 -0.001 0.000 0.231 187 R C 2.048 178.345 176.300 -0.005 0.000 1.119 187 R CA 1.129 57.253 56.100 0.039 0.000 0.970 187 R CB -0.375 29.887 30.300 -0.063 0.000 0.864 187 R HN 0.523 nan 8.270 nan 0.000 0.440 188 E N -0.141 120.029 120.200 -0.049 0.000 2.051 188 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 188 E C 1.940 178.472 176.600 -0.114 0.000 0.991 188 E CA 1.024 57.387 56.400 -0.061 0.000 0.799 188 E CB 0.011 29.688 29.700 -0.038 0.000 0.748 188 E HN 0.095 nan 8.360 nan 0.000 0.449 189 M N 0.677 120.133 119.600 -0.240 0.000 2.254 189 M HA -0.103 4.377 4.480 -0.001 0.000 0.265 189 M C 2.119 178.366 176.300 -0.089 0.000 1.066 189 M CA 1.278 56.436 55.300 -0.237 0.000 1.123 189 M CB -0.819 31.518 32.600 -0.439 0.000 1.388 189 M HN 0.165 nan 8.290 nan 0.000 0.425 190 E N 0.076 120.266 120.200 -0.018 0.000 2.153 190 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 190 E C 1.795 178.409 176.600 0.024 0.000 0.988 190 E CA 1.346 57.774 56.400 0.047 0.000 0.811 190 E CB -0.573 29.209 29.700 0.136 0.000 0.746 190 E HN 0.258 nan 8.360 nan 0.000 0.466 191 V N 1.439 121.357 119.914 0.008 0.000 2.358 191 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 191 V C 2.252 178.347 176.094 0.002 0.000 1.047 191 V CA 2.086 64.391 62.300 0.008 0.000 1.035 191 V CB -0.424 31.403 31.823 0.007 0.000 0.658 191 V HN 0.237 nan 8.190 nan 0.000 0.452 192 K N -0.759 119.635 120.400 -0.011 0.000 2.217 192 K HA -0.070 4.250 4.320 -0.001 0.000 0.202 192 K C 1.788 178.386 176.600 -0.005 0.000 1.051 192 K CA 1.430 57.711 56.287 -0.010 0.000 0.952 192 K CB -0.219 32.268 32.500 -0.021 0.000 0.736 192 K HN 0.440 nan 8.250 nan 0.000 0.453 193 C N 1.372 120.671 119.300 -0.002 0.000 2.673 193 C HA 0.155 4.615 4.460 -0.001 0.000 0.274 193 C C 0.795 175.802 174.990 0.028 0.000 1.276 193 C CA -0.784 58.241 59.018 0.012 0.000 1.701 193 C CB -1.019 26.728 27.740 0.012 0.000 1.836 193 C HN 0.258 nan 8.230 nan 0.000 0.596 194 K N 2.464 122.880 120.400 0.026 0.000 2.379 194 K HA 0.203 4.522 4.320 -0.001 0.000 0.284 194 K C -2.264 174.360 176.600 0.040 0.000 1.044 194 K CA -0.846 55.464 56.287 0.038 0.000 0.974 194 K CB 0.557 33.076 32.500 0.031 0.000 0.962 194 K HN 0.117 nan 8.250 nan 0.000 0.474 195 P HA 0.026 nan 4.420 nan 0.000 0.272 195 P C -1.254 176.106 177.300 0.100 0.000 1.240 195 P CA -0.395 62.751 63.100 0.075 0.000 0.791 195 P CB 0.459 32.236 31.700 0.129 0.000 0.978 196 K N 0.878 121.353 120.400 0.124 0.000 2.383 196 K HA 0.076 4.396 4.320 -0.001 0.000 0.286 196 K C 0.918 177.620 176.600 0.170 0.000 1.051 196 K CA -0.226 56.139 56.287 0.130 0.000 0.974 196 K CB 0.096 32.667 32.500 0.119 0.000 0.968 196 K HN 0.068 nan 8.250 nan 0.000 0.475 197 V N 4.080 124.029 119.914 0.059 0.000 2.332 197 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 197 V C 1.829 177.891 176.094 -0.053 0.000 1.055 197 V CA 2.369 64.663 62.300 -0.010 0.000 1.038 197 V CB -0.472 31.318 31.823 -0.055 0.000 0.651 197 V HN 1.043 nan 8.190 nan 0.000 0.450 198 G N -1.347 107.439 108.800 -0.023 0.000 3.042 198 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.212 198 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.212 198 G C 1.158 176.026 174.900 -0.053 0.000 1.166 198 G CA 0.414 45.480 45.100 -0.057 0.000 0.767 198 G HN 0.689 nan 8.290 nan 0.000 0.546 199 Y N 0.101 120.391 120.300 -0.017 0.000 2.181 199 Y HA -0.187 4.363 4.550 -0.001 0.000 0.284 199 Y C 2.255 178.151 175.900 -0.006 0.000 1.179 199 Y CA 1.538 59.631 58.100 -0.012 0.000 1.179 199 Y CB -0.472 37.984 38.460 -0.007 0.000 0.973 199 Y HN 0.181 nan 8.280 nan 0.000 0.519 200 M N 1.192 120.582 119.600 -0.350 0.000 2.296 200 M HA -0.095 4.385 4.480 -0.001 0.000 0.265 200 M C 1.758 178.032 176.300 -0.044 0.000 1.064 200 M CA 1.542 56.740 55.300 -0.170 0.000 1.109 200 M CB -0.454 31.963 32.600 -0.306 0.000 1.396 200 M HN 0.297 nan 8.290 nan 0.000 0.430 201 K N -0.570 119.796 120.400 -0.057 0.000 2.280 201 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 201 K C 1.301 177.905 176.600 0.006 0.000 1.047 201 K CA 1.029 57.300 56.287 -0.026 0.000 0.942 201 K CB -0.105 32.375 32.500 -0.034 0.000 0.739 201 K HN 0.381 nan 8.250 nan 0.000 0.457 202 K N 0.397 120.818 120.400 0.035 0.000 2.358 202 K HA 0.086 4.406 4.320 -0.001 0.000 0.197 202 K C 0.003 176.637 176.600 0.056 0.000 1.025 202 K CA 0.026 56.338 56.287 0.042 0.000 1.104 202 K CB 0.667 33.195 32.500 0.046 0.000 0.855 202 K HN 0.045 nan 8.250 nan 0.000 0.531 203 Q N 1.108 120.953 119.800 0.076 0.000 2.390 203 Q HA 0.133 4.473 4.340 -0.001 0.000 0.249 203 Q C -2.098 173.931 176.000 0.048 0.000 0.996 203 Q CA -1.639 54.211 55.803 0.079 0.000 0.899 203 Q CB 1.400 30.218 28.738 0.132 0.000 1.216 203 Q HN -0.003 nan 8.270 nan 0.000 0.465 204 P HA -0.091 nan 4.420 nan 0.000 0.221 204 P C 0.465 177.780 177.300 0.026 0.000 1.150 204 P CA 1.052 64.166 63.100 0.024 0.000 0.800 204 P CB 0.511 32.222 31.700 0.018 0.000 0.787 205 D N -1.389 119.032 120.400 0.035 0.000 2.417 205 D HA 0.136 4.776 4.640 -0.001 0.000 0.207 205 D C 0.587 176.911 176.300 0.040 0.000 1.075 205 D CA -0.017 54.003 54.000 0.034 0.000 0.851 205 D CB 0.321 41.142 40.800 0.035 0.000 0.976 205 D HN 0.152 nan 8.370 nan 0.000 0.505 206 I N -2.170 118.431 120.570 0.052 0.000 2.934 206 I HA 0.658 4.828 4.170 -0.001 0.000 0.306 206 I C -0.478 175.669 176.117 0.050 0.000 1.110 206 I CA -0.853 60.482 61.300 0.060 0.000 1.019 206 I CB 2.273 40.326 38.000 0.088 0.000 1.227 206 I HN -0.203 nan 8.210 nan 0.000 0.434 207 T N -1.257 113.323 114.554 0.043 0.000 2.887 207 T HA 0.386 4.735 4.350 -0.001 0.000 0.292 207 T C 0.415 175.125 174.700 0.017 0.000 1.087 207 T CA -0.806 61.304 62.100 0.018 0.000 1.009 207 T CB 1.493 70.366 68.868 0.009 0.000 1.203 207 T HN 0.615 nan 8.240 nan 0.000 0.518 208 N N 0.736 119.427 118.700 -0.014 0.000 2.205 208 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 208 N C 1.972 177.501 175.510 0.031 0.000 1.015 208 N CA 1.566 54.611 53.050 -0.008 0.000 0.862 208 N CB -0.620 37.847 38.487 -0.033 0.000 0.986 208 N HN 0.656 nan 8.380 nan 0.000 0.429 209 S N 0.450 116.165 115.700 0.026 0.000 2.368 209 S HA -0.003 4.467 4.470 -0.001 0.000 0.225 209 S C 1.923 176.556 174.600 0.054 0.000 1.030 209 S CA 0.791 59.014 58.200 0.038 0.000 0.999 209 S CB -0.014 63.196 63.200 0.017 0.000 0.844 209 S HN 0.215 nan 8.310 nan 0.000 0.459 210 M N 0.577 120.207 119.600 0.050 0.000 2.175 210 M HA -0.014 4.465 4.480 -0.001 0.000 0.264 210 M C 2.462 178.811 176.300 0.081 0.000 1.063 210 M CA 1.331 56.666 55.300 0.058 0.000 1.119 210 M CB -0.362 32.269 32.600 0.052 0.000 1.377 210 M HN 0.293 nan 8.290 nan 0.000 0.415 211 R N 0.823 121.377 120.500 0.090 0.000 2.096 211 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 211 R C 2.128 178.495 176.300 0.112 0.000 1.127 211 R CA 1.598 57.766 56.100 0.112 0.000 0.968 211 R CB -0.233 30.138 30.300 0.119 0.000 0.861 211 R HN 0.352 nan 8.270 nan 0.000 0.440 212 A N 1.175 124.059 122.820 0.107 0.000 1.902 212 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 212 A C 2.145 179.806 177.584 0.129 0.000 1.181 212 A CA 1.425 53.536 52.037 0.124 0.000 0.623 212 A CB -0.478 18.625 19.000 0.171 0.000 0.818 212 A HN 0.362 nan 8.150 nan 0.000 0.443 213 I N -0.909 119.734 120.570 0.121 0.000 2.163 213 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 213 I C 2.442 178.661 176.117 0.170 0.000 1.085 213 I CA 1.337 62.711 61.300 0.124 0.000 1.347 213 I CB -0.293 37.755 38.000 0.079 0.000 1.044 213 I HN 0.407 nan 8.210 nan 0.000 0.408 214 L N 0.365 121.687 121.223 0.165 0.000 2.017 214 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 214 L C 2.420 179.458 176.870 0.281 0.000 1.073 214 L CA 1.808 56.793 54.840 0.243 0.000 0.745 214 L CB -0.454 41.718 42.059 0.188 0.000 0.894 214 L HN -0.020 nan 8.230 nan 0.000 0.432 215 V N -0.179 119.837 119.914 0.170 0.000 2.343 215 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 215 V C 2.302 178.451 176.094 0.090 0.000 1.051 215 V CA 2.047 64.407 62.300 0.101 0.000 1.036 215 V CB -0.829 31.021 31.823 0.044 0.000 0.654 215 V HN 0.592 nan 8.190 nan 0.000 0.451 216 D N -1.336 119.134 120.400 0.116 0.000 2.144 216 D HA -0.271 4.369 4.640 -0.001 0.000 0.199 216 D C 1.884 178.283 176.300 0.166 0.000 0.984 216 D CA 1.523 55.589 54.000 0.109 0.000 0.834 216 D CB -0.198 40.672 40.800 0.117 0.000 0.955 216 D HN 0.561 nan 8.370 nan 0.000 0.465 217 W N 0.879 122.205 121.300 0.044 0.000 2.358 217 W HA -0.068 4.592 4.660 -0.001 0.000 0.303 217 W C 1.642 178.200 176.519 0.064 0.000 1.208 217 W CA 1.117 58.495 57.345 0.055 0.000 1.274 217 W CB -0.414 29.082 29.460 0.060 0.000 1.138 217 W HN 0.020 nan 8.180 nan 0.000 0.515 218 L N -0.077 121.093 121.223 -0.087 0.000 2.131 218 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 218 L C 2.273 179.030 176.870 -0.188 0.000 1.092 218 L CA 1.180 55.859 54.840 -0.268 0.000 0.759 218 L CB -1.263 40.746 42.059 -0.084 0.000 0.903 218 L HN -0.131 nan 8.230 nan 0.000 0.435 219 V N -0.088 119.774 119.914 -0.087 0.000 2.287 219 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 219 V C 2.409 178.468 176.094 -0.059 0.000 1.053 219 V CA 1.892 64.163 62.300 -0.049 0.000 1.027 219 V CB -0.509 31.310 31.823 -0.006 0.000 0.646 219 V HN 0.471 nan 8.190 nan 0.000 0.447 220 E N -0.121 120.036 120.200 -0.072 0.000 2.058 220 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 220 E C 2.275 178.809 176.600 -0.110 0.000 0.997 220 E CA 1.663 58.026 56.400 -0.061 0.000 0.801 220 E CB -0.292 29.403 29.700 -0.008 0.000 0.746 220 E HN 0.468 nan 8.360 nan 0.000 0.450 221 V N 0.942 120.693 119.914 -0.271 0.000 2.287 221 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 221 V C 2.407 178.489 176.094 -0.020 0.000 1.053 221 V CA 2.070 64.243 62.300 -0.211 0.000 1.027 221 V CB -1.078 30.424 31.823 -0.535 0.000 0.646 221 V HN 0.424 nan 8.190 nan 0.000 0.447 222 G N -0.812 107.955 108.800 -0.055 0.000 2.442 222 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 222 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 222 G C 1.532 176.458 174.900 0.044 0.000 1.141 222 G CA 0.735 45.846 45.100 0.019 0.000 0.763 222 G HN 0.481 nan 8.290 nan 0.000 0.554 223 E N 0.282 120.491 120.200 0.015 0.000 2.047 223 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 223 E C 2.405 178.995 176.600 -0.018 0.000 0.987 223 E CA 1.197 57.605 56.400 0.014 0.000 0.799 223 E CB -0.182 29.523 29.700 0.007 0.000 0.752 223 E HN 0.488 nan 8.360 nan 0.000 0.449 224 E N 0.134 120.307 120.200 -0.046 0.000 2.085 224 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 224 E C 1.120 177.523 176.600 -0.330 0.000 0.994 224 E CA 1.292 57.584 56.400 -0.180 0.000 0.801 224 E CB -0.260 29.326 29.700 -0.190 0.000 0.743 224 E HN 0.293 nan 8.360 nan 0.000 0.453 225 Y N 0.171 120.431 120.300 -0.068 0.000 2.493 225 Y HA 0.310 4.860 4.550 -0.000 0.000 0.275 225 Y C -0.103 175.780 175.900 -0.029 0.000 1.183 225 Y CA -0.012 58.047 58.100 -0.068 0.000 1.258 225 Y CB 0.223 38.607 38.460 -0.127 0.000 1.108 225 Y HN -0.127 nan 8.280 nan 0.000 0.521 226 K N 0.709 121.148 120.400 0.066 0.000 3.148 226 K HA -0.212 4.108 4.320 -0.001 0.000 0.267 226 K C -0.676 175.981 176.600 0.096 0.000 0.996 226 K CA 0.219 56.542 56.287 0.061 0.000 0.737 226 K CB -1.905 30.612 32.500 0.028 0.000 1.308 226 K HN 0.369 nan 8.250 nan 0.000 0.470 227 L N 0.889 122.178 121.223 0.110 0.000 2.439 227 L HA 0.156 4.496 4.340 -0.001 0.000 0.261 227 L C 1.259 178.196 176.870 0.112 0.000 1.153 227 L CA -0.873 54.036 54.840 0.115 0.000 0.808 227 L CB 0.441 42.568 42.059 0.112 0.000 1.126 227 L HN 0.139 nan 8.230 nan 0.000 0.460 228 Q N 1.221 121.089 119.800 0.113 0.000 2.361 228 Q HA 0.008 4.348 4.340 -0.001 0.000 0.276 228 Q C 0.609 176.690 176.000 0.134 0.000 1.022 228 Q CA 0.025 55.900 55.803 0.119 0.000 0.898 228 Q CB 0.476 29.277 28.738 0.105 0.000 1.246 228 Q HN 0.458 nan 8.270 nan 0.000 0.410 229 N N 1.814 120.612 118.700 0.164 0.000 2.223 229 N HA -0.196 4.544 4.740 -0.001 0.000 0.185 229 N C 1.405 177.061 175.510 0.243 0.000 1.016 229 N CA 1.001 54.178 53.050 0.211 0.000 0.863 229 N CB 0.085 38.726 38.487 0.256 0.000 0.983 229 N HN 0.564 nan 8.380 nan 0.000 0.429 230 E N 0.624 120.909 120.200 0.141 0.000 2.118 230 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 230 E C 1.493 178.157 176.600 0.108 0.000 0.992 230 E CA 1.572 58.027 56.400 0.092 0.000 0.804 230 E CB -0.437 29.296 29.700 0.055 0.000 0.741 230 E HN 0.257 nan 8.360 nan 0.000 0.458 231 T N 1.521 116.137 114.554 0.104 0.000 2.746 231 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 231 T C 1.741 176.453 174.700 0.019 0.000 1.039 231 T CA 1.126 63.270 62.100 0.073 0.000 1.142 231 T CB -0.338 68.590 68.868 0.100 0.000 0.866 231 T HN 0.181 nan 8.240 nan 0.000 0.444 232 L N 0.317 121.568 121.223 0.048 0.000 2.012 232 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 232 L C 2.429 179.248 176.870 -0.085 0.000 1.073 232 L CA 2.112 56.940 54.840 -0.021 0.000 0.748 232 L CB -0.538 41.513 42.059 -0.013 0.000 0.891 232 L HN 0.359 nan 8.230 nan 0.000 0.431 233 H N -0.286 118.741 119.070 -0.071 0.000 2.353 233 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 233 H C 2.281 177.494 175.328 -0.192 0.000 1.090 233 H CA 1.911 57.901 56.048 -0.095 0.000 1.327 233 H CB -0.225 29.502 29.762 -0.059 0.000 1.383 233 H HN 0.265 nan 8.280 nan 0.000 0.508 234 L N -0.289 120.846 121.223 -0.146 0.000 2.012 234 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 234 L C 2.745 179.054 176.870 -0.936 0.000 1.073 234 L CA 1.061 55.584 54.840 -0.529 0.000 0.748 234 L CB -0.610 41.169 42.059 -0.466 0.000 0.891 234 L HN 0.362 nan 8.230 nan 0.000 0.431 235 A N -0.367 122.123 122.820 -0.549 0.000 1.908 235 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 235 A C 2.328 179.774 177.584 -0.230 0.000 1.181 235 A CA 1.983 53.797 52.037 -0.372 0.000 0.627 235 A CB -0.891 18.026 19.000 -0.140 0.000 0.818 235 A HN 0.215 nan 8.150 nan 0.000 0.445 236 V N 1.314 121.121 119.914 -0.177 0.000 2.343 236 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 236 V C 2.545 178.612 176.094 -0.045 0.000 1.051 236 V CA 2.134 64.386 62.300 -0.080 0.000 1.036 236 V CB -1.018 30.752 31.823 -0.088 0.000 0.654 236 V HN 0.796 nan 8.190 nan 0.000 0.451 237 N N -0.182 118.455 118.700 -0.105 0.000 2.104 237 N HA -0.237 4.503 4.740 -0.001 0.000 0.190 237 N C 1.979 177.547 175.510 0.097 0.000 1.024 237 N CA 1.978 55.017 53.050 -0.019 0.000 0.853 237 N CB -0.198 38.259 38.487 -0.051 0.000 1.008 237 N HN 0.497 nan 8.380 nan 0.000 0.424 238 Y N 1.367 121.650 120.300 -0.029 0.000 2.181 238 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 238 Y C 2.529 178.426 175.900 -0.006 0.000 1.146 238 Y CA 0.290 58.365 58.100 -0.041 0.000 1.164 238 Y CB -0.898 37.511 38.460 -0.085 0.000 0.982 238 Y HN 0.054 nan 8.280 nan 0.000 0.515 239 I N 0.014 120.668 120.570 0.139 0.000 2.179 239 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 239 I C 2.023 178.188 176.117 0.080 0.000 1.088 239 I CA 1.672 63.030 61.300 0.097 0.000 1.357 239 I CB -0.360 37.686 38.000 0.077 0.000 1.051 239 I HN 0.102 nan 8.210 nan 0.000 0.409 240 D N 0.595 121.036 120.400 0.069 0.000 2.144 240 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 240 D C 2.368 178.575 176.300 -0.155 0.000 0.984 240 D CA 1.177 55.178 54.000 0.002 0.000 0.834 240 D CB -0.196 40.709 40.800 0.176 0.000 0.955 240 D HN 0.286 nan 8.370 nan 0.000 0.465 241 R N -0.451 120.039 120.500 -0.017 0.000 2.075 241 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 241 R C 2.269 178.525 176.300 -0.072 0.000 1.126 241 R CA 0.643 56.721 56.100 -0.037 0.000 0.963 241 R CB -0.447 29.871 30.300 0.029 0.000 0.858 241 R HN 0.144 nan 8.270 nan 0.000 0.435 242 F N 1.399 121.265 119.950 -0.140 0.000 2.095 242 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 242 F C 1.771 177.447 175.800 -0.206 0.000 1.104 242 F CA 1.537 59.451 58.000 -0.145 0.000 1.232 242 F CB -0.078 38.860 39.000 -0.102 0.000 0.987 242 F HN -0.087 nan 8.300 nan 0.000 0.475 243 L N -0.854 120.281 121.223 -0.147 0.000 2.376 243 L HA -0.134 4.206 4.340 -0.001 0.000 0.219 243 L C 2.251 178.749 176.870 -0.621 0.000 1.133 243 L CA 0.728 55.353 54.840 -0.357 0.000 0.816 243 L CB -0.726 41.121 42.059 -0.353 0.000 0.933 243 L HN 0.055 nan 8.230 nan 0.000 0.449 244 S N -0.764 114.550 115.700 -0.643 0.000 2.447 244 S HA -0.090 4.379 4.470 -0.001 0.000 0.233 244 S C 2.011 176.480 174.600 -0.218 0.000 1.006 244 S CA 1.319 59.298 58.200 -0.369 0.000 0.957 244 S CB 0.093 63.160 63.200 -0.221 0.000 0.773 244 S HN 0.427 nan 8.310 nan 0.000 0.507 245 S N -0.104 115.425 115.700 -0.285 0.000 2.564 245 S HA 0.362 4.832 4.470 -0.001 0.000 0.231 245 S C 0.316 174.736 174.600 -0.300 0.000 1.067 245 S CA 0.114 58.157 58.200 -0.262 0.000 0.908 245 S CB 0.317 63.347 63.200 -0.284 0.000 0.809 245 S HN 0.257 nan 8.310 nan 0.000 0.491 246 M N 2.085 121.433 119.600 -0.420 0.000 2.253 246 M HA 0.459 4.939 4.480 -0.001 0.000 0.314 246 M C -0.801 175.383 176.300 -0.193 0.000 1.019 246 M CA -0.278 54.784 55.300 -0.396 0.000 0.932 246 M CB 1.367 33.482 32.600 -0.809 0.000 1.606 246 M HN -0.138 nan 8.290 nan 0.000 0.430 247 S N 2.215 117.858 115.700 -0.095 0.000 2.531 247 S HA 0.509 4.979 4.470 -0.001 0.000 0.279 247 S C -0.008 174.607 174.600 0.026 0.000 1.305 247 S CA -0.554 57.636 58.200 -0.017 0.000 1.058 247 S CB 0.581 63.777 63.200 -0.007 0.000 0.899 247 S HN 0.491 nan 8.310 nan 0.000 0.493 248 V N 4.783 124.735 119.914 0.064 0.000 2.638 248 V HA 0.357 4.476 4.120 -0.001 0.000 0.306 248 V C -0.072 176.066 176.094 0.074 0.000 1.052 248 V CA -0.792 61.564 62.300 0.093 0.000 0.885 248 V CB 1.629 33.541 31.823 0.148 0.000 0.999 248 V HN 0.747 nan 8.190 nan 0.000 0.424 249 L N 3.633 124.894 121.223 0.063 0.000 2.452 249 L HA 0.402 4.742 4.340 -0.001 0.000 0.267 249 L C 1.892 178.798 176.870 0.060 0.000 1.188 249 L CA -0.133 54.739 54.840 0.054 0.000 0.821 249 L CB 0.426 42.512 42.059 0.046 0.000 1.102 249 L HN 0.724 nan 8.230 nan 0.000 0.470 250 R N 1.622 122.152 120.500 0.051 0.000 2.103 250 R HA -0.161 4.179 4.340 -0.001 0.000 0.242 250 R C 1.790 178.123 176.300 0.056 0.000 1.142 250 R CA 1.846 57.975 56.100 0.049 0.000 0.960 250 R CB -0.468 29.851 30.300 0.032 0.000 0.858 250 R HN 0.955 nan 8.270 nan 0.000 0.439 251 G N -0.047 108.787 108.800 0.058 0.000 2.559 251 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 251 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 251 G C 1.094 176.098 174.900 0.173 0.000 1.126 251 G CA 0.356 45.504 45.100 0.079 0.000 0.778 251 G HN 0.194 nan 8.290 nan 0.000 0.543 252 K N -0.495 119.982 120.400 0.129 0.000 2.373 252 K HA 0.258 4.577 4.320 -0.001 0.000 0.200 252 K C 1.895 178.517 176.600 0.037 0.000 1.054 252 K CA -0.415 55.925 56.287 0.089 0.000 1.065 252 K CB 0.186 32.710 32.500 0.041 0.000 0.886 252 K HN 0.276 nan 8.250 nan 0.000 0.546 253 L N 2.177 123.445 121.223 0.074 0.000 2.012 253 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 253 L C 2.370 179.271 176.870 0.051 0.000 1.073 253 L CA 2.009 56.887 54.840 0.063 0.000 0.748 253 L CB -0.404 41.701 42.059 0.077 0.000 0.891 253 L HN 0.233 nan 8.230 nan 0.000 0.431 254 Q N -1.400 118.451 119.800 0.085 0.000 2.224 254 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 254 Q C 2.144 178.180 176.000 0.060 0.000 0.970 254 Q CA 1.388 57.241 55.803 0.083 0.000 0.865 254 Q CB -0.140 28.591 28.738 -0.011 0.000 0.922 254 Q HN 0.520 nan 8.270 nan 0.000 0.445 255 L N -0.313 120.773 121.223 -0.229 0.000 2.056 255 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 255 L C 2.055 178.746 176.870 -0.299 0.000 1.078 255 L CA 1.391 55.867 54.840 -0.606 0.000 0.749 255 L CB -0.628 40.793 42.059 -1.064 0.000 0.901 255 L HN 0.068 nan 8.230 nan 0.000 0.433 256 V N 0.280 120.050 119.914 -0.240 0.000 2.287 256 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 256 V C 2.631 178.626 176.094 -0.165 0.000 1.053 256 V CA 1.920 64.043 62.300 -0.296 0.000 1.027 256 V CB -1.751 29.907 31.823 -0.276 0.000 0.646 256 V HN 0.633 nan 8.190 nan 0.000 0.447 257 G N -0.545 108.251 108.800 -0.007 0.000 2.418 257 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 257 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 257 G C 1.686 176.680 174.900 0.157 0.000 1.158 257 G CA 1.560 46.733 45.100 0.123 0.000 0.771 257 G HN 0.487 nan 8.290 nan 0.000 0.545 258 T N 1.724 116.402 114.554 0.207 0.000 2.708 258 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 258 T C 2.822 177.492 174.700 -0.050 0.000 1.037 258 T CA 1.548 63.782 62.100 0.223 0.000 1.146 258 T CB -0.411 68.636 68.868 0.299 0.000 0.865 258 T HN 0.368 nan 8.240 nan 0.000 0.435 259 A N 1.504 124.245 122.820 -0.131 0.000 1.933 259 A HA 0.163 4.482 4.320 -0.001 0.000 0.218 259 A C 2.657 180.119 177.584 -0.204 0.000 1.175 259 A CA 1.819 53.724 52.037 -0.220 0.000 0.628 259 A CB -1.124 17.730 19.000 -0.244 0.000 0.814 259 A HN 0.508 nan 8.150 nan 0.000 0.444 260 A N -1.071 121.671 122.820 -0.130 0.000 1.883 260 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 260 A C 2.177 179.763 177.584 0.004 0.000 1.186 260 A CA 2.285 54.319 52.037 -0.005 0.000 0.624 260 A CB -0.477 18.539 19.000 0.027 0.000 0.822 260 A HN 0.511 nan 8.150 nan 0.000 0.444 261 M N -0.912 118.655 119.600 -0.055 0.000 2.175 261 M HA -0.027 4.452 4.480 -0.001 0.000 0.264 261 M C 1.846 178.014 176.300 -0.220 0.000 1.063 261 M CA 1.319 56.600 55.300 -0.031 0.000 1.119 261 M CB -0.587 32.078 32.600 0.108 0.000 1.377 261 M HN 0.384 nan 8.290 nan 0.000 0.415 262 L N -0.214 120.587 121.223 -0.703 0.000 2.012 262 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 262 L C 2.045 178.719 176.870 -0.326 0.000 1.073 262 L CA 1.954 56.197 54.840 -0.995 0.000 0.748 262 L CB -0.910 40.532 42.059 -1.028 0.000 0.891 262 L HN 0.392 nan 8.230 nan 0.000 0.431 263 L N -0.606 120.512 121.223 -0.176 0.000 2.017 263 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 263 L C 2.692 179.661 176.870 0.166 0.000 1.073 263 L CA 1.337 56.163 54.840 -0.025 0.000 0.745 263 L CB -0.939 41.070 42.059 -0.084 0.000 0.894 263 L HN 0.411 nan 8.230 nan 0.000 0.432 264 A N -0.786 122.181 122.820 0.245 0.000 1.908 264 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 264 A C 2.493 180.202 177.584 0.208 0.000 1.181 264 A CA 2.211 54.395 52.037 0.244 0.000 0.627 264 A CB -0.622 18.384 19.000 0.011 0.000 0.818 264 A HN 0.400 nan 8.150 nan 0.000 0.445 265 S N -0.404 115.381 115.700 0.142 0.000 2.368 265 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 265 S C 1.953 176.639 174.600 0.144 0.000 1.029 265 S CA 1.594 59.892 58.200 0.163 0.000 0.988 265 S CB -0.223 63.121 63.200 0.242 0.000 0.838 265 S HN 0.633 nan 8.310 nan 0.000 0.462 266 K N 0.128 120.598 120.400 0.118 0.000 2.097 266 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 266 K C 1.834 178.510 176.600 0.127 0.000 1.049 266 K CA 1.291 57.639 56.287 0.101 0.000 0.933 266 K CB -0.269 32.274 32.500 0.072 0.000 0.717 266 K HN 0.307 nan 8.250 nan 0.000 0.442 267 F N 1.671 121.654 119.950 0.056 0.000 2.084 267 F HA -0.196 4.331 4.527 -0.001 0.000 0.296 267 F C 2.290 178.119 175.800 0.049 0.000 1.111 267 F CA 1.667 59.706 58.000 0.066 0.000 1.224 267 F CB 0.162 39.234 39.000 0.120 0.000 0.991 267 F HN -0.059 nan 8.300 nan 0.000 0.471 268 E N -0.101 120.226 120.200 0.211 0.000 2.290 268 E HA 0.039 4.388 4.350 -0.001 0.000 0.197 268 E C 0.138 176.760 176.600 0.037 0.000 0.948 268 E CA 0.189 56.665 56.400 0.128 0.000 0.895 268 E CB -0.024 29.817 29.700 0.235 0.000 0.865 268 E HN 0.219 nan 8.360 nan 0.000 0.486 269 E N 0.457 120.689 120.200 0.053 0.000 2.301 269 E HA 0.126 4.476 4.350 -0.001 0.000 0.275 269 E C 1.162 177.735 176.600 -0.045 0.000 1.030 269 E CA -0.188 56.234 56.400 0.037 0.000 0.852 269 E CB 1.347 31.105 29.700 0.096 0.000 1.060 269 E HN 0.185 nan 8.360 nan 0.000 0.401 270 I N 1.188 121.692 120.570 -0.111 0.000 2.179 270 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 270 I C 0.346 176.185 176.117 -0.464 0.000 1.088 270 I CA 1.349 62.444 61.300 -0.342 0.000 1.357 270 I CB -0.018 37.696 38.000 -0.477 0.000 1.051 270 I HN 0.389 nan 8.210 nan 0.000 0.409 271 Y N 1.690 122.012 120.300 0.038 0.000 2.863 271 Y HA 0.363 4.913 4.550 -0.000 0.000 0.348 271 Y C -2.203 173.736 175.900 0.065 0.000 1.028 271 Y CA -3.208 54.919 58.100 0.045 0.000 1.213 271 Y CB -0.347 38.136 38.460 0.039 0.000 1.120 271 Y HN -0.013 nan 8.280 nan 0.000 0.598 272 P HA 0.159 nan 4.420 nan 0.000 0.272 272 P C -2.527 174.883 177.300 0.183 0.000 1.223 272 P CA -1.271 61.939 63.100 0.182 0.000 0.784 272 P CB 0.583 32.383 31.700 0.165 0.000 0.923 273 P HA 0.056 nan 4.420 nan 0.000 0.269 273 P C 0.115 177.506 177.300 0.153 0.000 1.215 273 P CA -0.011 63.101 63.100 0.020 0.000 0.780 273 P CB 0.288 31.704 31.700 -0.474 0.000 0.898 274 E N 0.848 121.106 120.200 0.098 0.000 2.392 274 E HA 0.053 4.403 4.350 -0.001 0.000 0.259 274 E C 0.506 177.236 176.600 0.218 0.000 1.108 274 E CA -0.751 55.733 56.400 0.140 0.000 0.916 274 E CB 0.396 30.151 29.700 0.092 0.000 0.989 274 E HN 0.043 nan 8.360 nan 0.000 0.432 275 V N 2.251 122.293 119.914 0.214 0.000 2.317 275 V HA -0.368 3.752 4.120 -0.001 0.000 0.251 275 V C 2.435 178.665 176.094 0.227 0.000 1.065 275 V CA 2.623 65.066 62.300 0.239 0.000 1.049 275 V CB -1.177 30.720 31.823 0.123 0.000 0.651 275 V HN 0.881 nan 8.190 nan 0.000 0.450 276 A N -0.551 122.359 122.820 0.150 0.000 1.978 276 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 276 A C 2.179 179.850 177.584 0.146 0.000 1.170 276 A CA 2.089 54.206 52.037 0.133 0.000 0.636 276 A CB -0.457 18.596 19.000 0.089 0.000 0.810 276 A HN 0.672 nan 8.150 nan 0.000 0.448 277 E N -1.409 118.835 120.200 0.073 0.000 2.107 277 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 277 E C 1.536 178.066 176.600 -0.115 0.000 0.982 277 E CA 0.949 57.331 56.400 -0.030 0.000 0.809 277 E CB -0.224 29.332 29.700 -0.240 0.000 0.756 277 E HN 0.717 nan 8.360 nan 0.000 0.459 278 F N 0.214 120.155 119.950 -0.015 0.000 2.234 278 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 278 F C 2.207 178.096 175.800 0.149 0.000 1.087 278 F CA 0.638 58.655 58.000 0.029 0.000 1.340 278 F CB -0.327 38.672 39.000 -0.000 0.000 1.031 278 F HN -0.111 nan 8.300 nan 0.000 0.500 279 V N -1.059 119.042 119.914 0.312 0.000 2.427 279 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 279 V C 2.031 178.279 176.094 0.256 0.000 1.051 279 V CA 1.723 64.182 62.300 0.265 0.000 1.048 279 V CB -0.917 31.032 31.823 0.211 0.000 0.666 279 V HN 0.375 nan 8.190 nan 0.000 0.456 280 Y N 1.723 122.108 120.300 0.142 0.000 2.181 280 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 280 Y C 2.295 178.300 175.900 0.175 0.000 1.146 280 Y CA 2.091 60.270 58.100 0.133 0.000 1.164 280 Y CB -0.257 38.275 38.460 0.119 0.000 0.982 280 Y HN 0.393 nan 8.280 nan 0.000 0.515 281 I N -1.644 119.066 120.570 0.234 0.000 2.756 281 I HA -0.123 4.046 4.170 -0.001 0.000 0.262 281 I C 1.697 178.030 176.117 0.360 0.000 1.225 281 I CA 1.723 63.194 61.300 0.284 0.000 1.472 281 I CB -0.939 37.275 38.000 0.356 0.000 1.094 281 I HN 0.281 nan 8.210 nan 0.000 0.454 282 T N -3.262 111.449 114.554 0.261 0.000 3.129 282 T HA 0.131 4.481 4.350 -0.001 0.000 0.251 282 T C 0.485 175.134 174.700 -0.085 0.000 1.117 282 T CA 0.347 62.512 62.100 0.107 0.000 1.034 282 T CB -0.549 68.461 68.868 0.236 0.000 0.968 282 T HN 0.423 nan 8.240 nan 0.000 0.526 283 D N 1.376 121.710 120.400 -0.110 0.000 2.945 283 D HA -0.142 4.497 4.640 -0.001 0.000 0.225 283 D C -0.063 176.160 176.300 -0.129 0.000 1.158 283 D CA 1.196 55.095 54.000 -0.169 0.000 0.805 283 D CB -1.748 38.953 40.800 -0.164 0.000 1.098 283 D HN 0.591 nan 8.370 nan 0.000 0.426 284 D N -3.839 116.514 120.400 -0.079 0.000 3.076 284 D HA -0.224 4.416 4.640 -0.001 0.000 0.218 284 D C 1.335 177.572 176.300 -0.105 0.000 1.156 284 D CA 1.598 55.571 54.000 -0.045 0.000 0.921 284 D CB -1.456 39.336 40.800 -0.014 0.000 1.113 284 D HN 0.571 nan 8.370 nan 0.000 0.418 285 T N -3.512 110.902 114.554 -0.233 0.000 2.821 285 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 285 T C 0.892 175.374 174.700 -0.364 0.000 1.046 285 T CA 1.072 62.935 62.100 -0.395 0.000 1.139 285 T CB -0.108 68.347 68.868 -0.689 0.000 0.871 285 T HN 0.254 nan 8.240 nan 0.000 0.454 286 Y N 2.001 122.297 120.300 -0.007 0.000 2.496 286 Y HA 0.570 5.120 4.550 -0.000 0.000 0.331 286 Y C 0.930 176.845 175.900 0.025 0.000 1.140 286 Y CA -1.868 56.236 58.100 0.008 0.000 1.166 286 Y CB 1.040 39.508 38.460 0.013 0.000 1.249 286 Y HN 0.123 nan 8.280 nan 0.000 0.479 287 T N -2.339 112.337 114.554 0.204 0.000 2.927 287 T HA 0.268 4.618 4.350 -0.001 0.000 0.281 287 T C 1.071 175.842 174.700 0.118 0.000 0.998 287 T CA -0.898 61.279 62.100 0.127 0.000 1.019 287 T CB 1.451 70.370 68.868 0.086 0.000 1.061 287 T HN 0.752 nan 8.240 nan 0.000 0.518 288 K N 0.510 120.969 120.400 0.098 0.000 2.103 288 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 288 K C 2.226 178.858 176.600 0.054 0.000 1.048 288 K CA 1.404 57.742 56.287 0.085 0.000 0.930 288 K CB -0.175 32.373 32.500 0.080 0.000 0.716 288 K HN 0.694 nan 8.250 nan 0.000 0.444 289 K N 0.632 121.058 120.400 0.043 0.000 2.032 289 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 289 K C 2.153 178.757 176.600 0.007 0.000 1.048 289 K CA 1.749 58.049 56.287 0.022 0.000 0.927 289 K CB 0.025 32.537 32.500 0.020 0.000 0.712 289 K HN 0.252 nan 8.250 nan 0.000 0.441 290 Q N -0.082 119.728 119.800 0.016 0.000 2.061 290 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 290 Q C 2.111 178.072 176.000 -0.064 0.000 0.984 290 Q CA 1.759 57.550 55.803 -0.019 0.000 0.846 290 Q CB -0.031 28.710 28.738 0.006 0.000 0.902 290 Q HN 0.156 nan 8.270 nan 0.000 0.421 291 V N 0.697 120.589 119.914 -0.037 0.000 2.295 291 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 291 V C 2.124 178.181 176.094 -0.062 0.000 1.049 291 V CA 1.288 63.554 62.300 -0.057 0.000 1.024 291 V CB -0.442 31.391 31.823 0.017 0.000 0.648 291 V HN 0.296 nan 8.190 nan 0.000 0.447 292 L N -0.287 120.920 121.223 -0.027 0.000 2.056 292 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 292 L C 2.557 179.416 176.870 -0.019 0.000 1.078 292 L CA 1.756 56.584 54.840 -0.020 0.000 0.749 292 L CB -1.183 40.877 42.059 0.001 0.000 0.901 292 L HN 0.263 nan 8.230 nan 0.000 0.433 293 R N -1.598 118.883 120.500 -0.031 0.000 2.092 293 R HA -0.174 4.166 4.340 -0.001 0.000 0.231 293 R C 2.118 178.404 176.300 -0.022 0.000 1.119 293 R CA 1.374 57.454 56.100 -0.033 0.000 0.970 293 R CB -0.348 29.925 30.300 -0.044 0.000 0.864 293 R HN 0.227 nan 8.270 nan 0.000 0.440 294 M N 1.258 120.815 119.600 -0.073 0.000 2.132 294 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 294 M C 1.966 178.180 176.300 -0.143 0.000 1.065 294 M CA 1.662 56.886 55.300 -0.127 0.000 1.122 294 M CB -0.217 32.258 32.600 -0.208 0.000 1.365 294 M HN 0.055 nan 8.290 nan 0.000 0.411 295 E N -1.277 118.848 120.200 -0.124 0.000 2.070 295 E HA -0.344 4.006 4.350 -0.001 0.000 0.197 295 E C 2.035 178.565 176.600 -0.116 0.000 1.004 295 E CA 2.058 58.373 56.400 -0.141 0.000 0.805 295 E CB -0.387 29.245 29.700 -0.115 0.000 0.744 295 E HN 0.785 nan 8.360 nan 0.000 0.451 296 H N -0.447 118.545 119.070 -0.130 0.000 2.353 296 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 296 H C 2.109 177.377 175.328 -0.101 0.000 1.090 296 H CA 1.674 57.658 56.048 -0.107 0.000 1.327 296 H CB -0.083 29.650 29.762 -0.049 0.000 1.383 296 H HN 0.220 nan 8.280 nan 0.000 0.508 297 L N -0.017 121.265 121.223 0.099 0.000 2.046 297 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 297 L C 2.237 179.164 176.870 0.095 0.000 1.077 297 L CA 1.312 56.216 54.840 0.107 0.000 0.747 297 L CB -0.696 41.442 42.059 0.132 0.000 0.896 297 L HN 0.240 nan 8.230 nan 0.000 0.432 298 V N -0.384 119.503 119.914 -0.044 0.000 2.343 298 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 298 V C 2.584 178.576 176.094 -0.170 0.000 1.051 298 V CA 2.039 64.289 62.300 -0.084 0.000 1.036 298 V CB -0.602 31.020 31.823 -0.334 0.000 0.654 298 V HN 0.439 nan 8.190 nan 0.000 0.451 299 L N -0.622 120.388 121.223 -0.355 0.000 2.046 299 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 299 L C 2.609 179.201 176.870 -0.464 0.000 1.077 299 L CA 1.766 56.221 54.840 -0.640 0.000 0.747 299 L CB -0.578 40.840 42.059 -1.069 0.000 0.896 299 L HN 0.285 nan 8.230 nan 0.000 0.432 300 K N -0.503 119.730 120.400 -0.279 0.000 2.002 300 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 300 K C 2.032 178.591 176.600 -0.068 0.000 1.048 300 K CA 1.377 57.592 56.287 -0.120 0.000 0.930 300 K CB -0.317 32.158 32.500 -0.042 0.000 0.714 300 K HN 0.071 nan 8.250 nan 0.000 0.438 301 V N 1.872 121.765 119.914 -0.036 0.000 2.343 301 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 301 V C 2.021 178.075 176.094 -0.066 0.000 1.051 301 V CA 1.582 63.850 62.300 -0.053 0.000 1.036 301 V CB -0.386 31.395 31.823 -0.070 0.000 0.654 301 V HN 0.299 nan 8.190 nan 0.000 0.451 302 L N 0.049 121.226 121.223 -0.078 0.000 2.599 302 L HA 0.279 4.619 4.340 -0.001 0.000 0.230 302 L C 1.476 178.291 176.870 -0.092 0.000 1.141 302 L CA 0.546 55.321 54.840 -0.108 0.000 0.877 302 L CB -0.647 41.294 42.059 -0.196 0.000 1.009 302 L HN 0.408 nan 8.230 nan 0.000 0.447 303 A N -0.355 122.425 122.820 -0.066 0.000 2.783 303 A HA -0.298 4.021 4.320 -0.001 0.000 0.292 303 A C 0.696 178.361 177.584 0.136 0.000 1.495 303 A CA 0.800 52.856 52.037 0.032 0.000 0.787 303 A CB -2.463 16.552 19.000 0.026 0.000 1.017 303 A HN 0.516 nan 8.150 nan 0.000 0.516 304 F N -2.231 117.651 119.950 -0.114 0.000 2.973 304 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 304 F C 0.340 176.069 175.800 -0.118 0.000 0.737 304 F CA 1.558 59.486 58.000 -0.120 0.000 1.151 304 F CB -1.121 37.831 39.000 -0.080 0.000 1.440 304 F HN 0.547 nan 8.300 nan 0.000 0.367 305 D N 1.824 122.216 120.400 -0.013 0.000 2.483 305 D HA 0.306 4.945 4.640 -0.001 0.000 0.220 305 D C 1.203 177.419 176.300 -0.140 0.000 1.173 305 D CA 0.013 53.995 54.000 -0.030 0.000 0.964 305 D CB 0.326 41.117 40.800 -0.015 0.000 1.046 305 D HN 0.321 nan 8.370 nan 0.000 0.517 306 L N 0.289 121.397 121.223 -0.192 0.000 2.731 306 L HA 0.218 4.558 4.340 -0.001 0.000 0.240 306 L C 1.264 177.840 176.870 -0.489 0.000 1.120 306 L CA 0.016 54.606 54.840 -0.417 0.000 0.913 306 L CB 0.400 42.125 42.059 -0.556 0.000 1.213 306 L HN 0.151 nan 8.230 nan 0.000 0.515 307 A N 1.453 124.086 122.820 -0.313 0.000 3.118 307 A HA 0.568 4.888 4.320 -0.001 0.000 0.256 307 A C 0.728 178.267 177.584 -0.075 0.000 1.667 307 A CA -0.158 51.755 52.037 -0.207 0.000 1.338 307 A CB -0.629 18.474 19.000 0.173 0.000 1.127 307 A HN 0.206 nan 8.150 nan 0.000 0.634 308 A N 1.941 124.710 122.820 -0.084 0.000 2.363 308 A HA 0.645 4.965 4.320 -0.001 0.000 0.270 308 A C -2.562 175.003 177.584 -0.033 0.000 1.121 308 A CA -1.498 50.524 52.037 -0.025 0.000 0.800 308 A CB -0.011 19.008 19.000 0.032 0.000 1.052 308 A HN 0.427 nan 8.150 nan 0.000 0.493 309 P HA 0.262 nan 4.420 nan 0.000 0.271 309 P C -0.008 177.316 177.300 0.040 0.000 1.216 309 P CA 0.218 63.298 63.100 -0.033 0.000 0.771 309 P CB 0.910 32.623 31.700 0.022 0.000 0.864 310 T N -0.853 113.700 114.554 -0.002 0.000 2.942 310 T HA 0.451 4.801 4.350 -0.001 0.000 0.289 310 T C 1.288 176.028 174.700 0.067 0.000 1.044 310 T CA -0.825 61.290 62.100 0.026 0.000 1.023 310 T CB 0.688 69.516 68.868 -0.067 0.000 1.123 310 T HN 0.105 nan 8.240 nan 0.000 0.512 311 I N 1.164 121.762 120.570 0.046 0.000 2.145 311 I HA -0.252 3.918 4.170 -0.001 0.000 0.244 311 I C 2.766 178.780 176.117 -0.172 0.000 1.075 311 I CA 2.056 63.356 61.300 -0.001 0.000 1.332 311 I CB -0.527 37.485 38.000 0.020 0.000 1.033 311 I HN 0.799 nan 8.210 nan 0.000 0.410 312 N N 0.676 119.116 118.700 -0.433 0.000 2.094 312 N HA -0.260 4.480 4.740 -0.001 0.000 0.191 312 N C 1.884 177.213 175.510 -0.302 0.000 1.023 312 N CA 1.670 54.482 53.050 -0.397 0.000 0.857 312 N CB -0.075 38.130 38.487 -0.470 0.000 1.013 312 N HN 0.356 nan 8.380 nan 0.000 0.426 313 Q N -1.503 118.133 119.800 -0.274 0.000 2.124 313 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 313 Q C 1.523 177.246 176.000 -0.462 0.000 0.977 313 Q CA 1.288 56.891 55.803 -0.333 0.000 0.850 313 Q CB -0.114 28.404 28.738 -0.367 0.000 0.901 313 Q HN 0.460 nan 8.270 nan 0.000 0.429 314 F N 0.129 119.857 119.950 -0.368 0.000 2.187 314 F HA -0.109 4.418 4.527 -0.001 0.000 0.295 314 F C 1.984 177.161 175.800 -1.039 0.000 1.091 314 F CA 0.734 58.360 58.000 -0.624 0.000 1.308 314 F CB -0.249 38.414 39.000 -0.562 0.000 1.030 314 F HN 0.002 nan 8.300 nan 0.000 0.487 315 L N -0.103 120.735 121.223 -0.641 0.000 2.012 315 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 315 L C 2.709 178.865 176.870 -1.189 0.000 1.073 315 L CA 2.082 56.403 54.840 -0.864 0.000 0.748 315 L CB -1.257 40.385 42.059 -0.695 0.000 0.891 315 L HN 0.315 nan 8.230 nan 0.000 0.431 316 T N -3.567 110.534 114.554 -0.755 0.000 2.833 316 T HA -0.237 4.112 4.350 -0.001 0.000 0.269 316 T C 1.740 176.300 174.700 -0.233 0.000 1.054 316 T CA 1.127 62.963 62.100 -0.441 0.000 1.135 316 T CB -0.253 68.513 68.868 -0.170 0.000 0.869 316 T HN 0.387 nan 8.240 nan 0.000 0.466 317 Q N -0.449 119.205 119.800 -0.244 0.000 2.079 317 Q HA -0.051 4.288 4.340 -0.001 0.000 0.200 317 Q C 2.165 178.209 176.000 0.074 0.000 0.974 317 Q CA 1.299 57.073 55.803 -0.049 0.000 0.840 317 Q CB -0.250 28.485 28.738 -0.004 0.000 0.898 317 Q HN 0.584 nan 8.270 nan 0.000 0.430 318 Y N -0.538 119.627 120.300 -0.226 0.000 2.224 318 Y HA -0.189 4.360 4.550 -0.001 0.000 0.289 318 Y C 2.029 177.701 175.900 -0.379 0.000 1.146 318 Y CA 0.370 58.221 58.100 -0.415 0.000 1.182 318 Y CB -0.726 37.374 38.460 -0.600 0.000 0.983 318 Y HN 0.112 nan 8.280 nan 0.000 0.524 319 F N -0.295 119.524 119.950 -0.218 0.000 2.250 319 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 319 F C 2.157 177.992 175.800 0.059 0.000 1.077 319 F CA 0.505 58.454 58.000 -0.086 0.000 1.348 319 F CB -1.475 37.532 39.000 0.012 0.000 1.040 319 F HN 0.056 nan 8.300 nan 0.000 0.509 320 L N -1.040 120.341 121.223 0.264 0.000 2.362 320 L HA -0.193 4.147 4.340 -0.001 0.000 0.219 320 L C 1.986 178.913 176.870 0.095 0.000 1.134 320 L CA 0.904 55.835 54.840 0.152 0.000 0.807 320 L CB -0.677 41.427 42.059 0.075 0.000 0.927 320 L HN 0.274 nan 8.230 nan 0.000 0.447 321 H N -0.747 118.362 119.070 0.065 0.000 2.539 321 H HA 0.122 4.677 4.556 -0.001 0.000 0.267 321 H C 0.487 175.882 175.328 0.113 0.000 0.982 321 H CA -0.195 55.884 56.048 0.052 0.000 1.146 321 H CB 0.359 30.119 29.762 -0.003 0.000 1.382 321 H HN 0.474 nan 8.280 nan 0.000 0.577 322 Q N 1.253 121.210 119.800 0.262 0.000 2.392 322 Q HA 0.139 4.479 4.340 -0.001 0.000 0.262 322 Q C -0.148 175.907 176.000 0.093 0.000 1.003 322 Q CA 0.432 56.357 55.803 0.204 0.000 0.888 322 Q CB 0.944 29.803 28.738 0.201 0.000 1.260 322 Q HN 0.306 nan 8.270 nan 0.000 0.435 323 Q N 2.622 122.460 119.800 0.063 0.000 2.589 323 Q HA 0.289 4.629 4.340 -0.001 0.000 0.245 323 Q C -2.156 173.852 176.000 0.015 0.000 0.931 323 Q CA -1.272 54.547 55.803 0.026 0.000 0.730 323 Q CB 1.407 30.154 28.738 0.014 0.000 1.315 323 Q HN 0.556 nan 8.270 nan 0.000 0.469 324 P HA 0.466 nan 4.420 nan 0.000 0.312 324 P C -0.762 176.549 177.300 0.018 0.000 1.308 324 P CA -0.601 62.505 63.100 0.010 0.000 0.743 324 P CB 0.495 32.195 31.700 -0.000 0.000 1.364 325 A N 0.867 123.695 122.820 0.014 0.000 2.477 325 A HA 0.187 4.507 4.320 -0.001 0.000 0.246 325 A C 0.407 177.971 177.584 -0.032 0.000 1.078 325 A CA -0.159 51.880 52.037 0.004 0.000 0.770 325 A CB -0.683 18.318 19.000 0.002 0.000 1.011 325 A HN 0.590 nan 8.150 nan 0.000 0.494 326 N N 1.913 120.578 118.700 -0.058 0.000 2.479 326 N HA 0.168 4.908 4.740 -0.001 0.000 0.261 326 N C 0.540 175.947 175.510 -0.171 0.000 0.979 326 N CA -0.525 52.467 53.050 -0.098 0.000 0.930 326 N CB 1.336 39.777 38.487 -0.076 0.000 1.172 326 N HN 0.536 nan 8.380 nan 0.000 0.499 327 C N 3.143 122.305 119.300 -0.229 0.000 2.435 327 C HA -0.021 4.438 4.460 -0.001 0.000 0.279 327 C C 2.209 176.936 174.990 -0.439 0.000 1.321 327 C CA 0.511 59.304 59.018 -0.374 0.000 1.752 327 C CB -0.418 26.980 27.740 -0.570 0.000 1.959 327 C HN 0.687 nan 8.230 nan 0.000 0.500 328 K N 0.892 121.086 120.400 -0.345 0.000 2.103 328 K HA -0.020 4.299 4.320 -0.001 0.000 0.204 328 K C 1.896 178.453 176.600 -0.071 0.000 1.052 328 K CA 0.801 56.986 56.287 -0.171 0.000 0.945 328 K CB -0.594 31.844 32.500 -0.103 0.000 0.722 328 K HN 0.311 nan 8.250 nan 0.000 0.443 329 V N 1.459 121.315 119.914 -0.096 0.000 2.295 329 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 329 V C 1.959 178.024 176.094 -0.048 0.000 1.049 329 V CA 1.810 64.077 62.300 -0.055 0.000 1.024 329 V CB -0.359 31.423 31.823 -0.069 0.000 0.648 329 V HN 0.363 nan 8.190 nan 0.000 0.447 330 E N 0.090 120.144 120.200 -0.244 0.000 2.058 330 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 330 E C 2.426 179.057 176.600 0.053 0.000 0.997 330 E CA 1.725 57.818 56.400 -0.512 0.000 0.801 330 E CB -0.249 29.032 29.700 -0.698 0.000 0.746 330 E HN 0.524 nan 8.360 nan 0.000 0.450 331 S N 1.018 116.807 115.700 0.147 0.000 2.368 331 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 331 S C 1.914 176.702 174.600 0.313 0.000 1.030 331 S CA 0.704 59.130 58.200 0.377 0.000 0.999 331 S CB -0.205 63.275 63.200 0.467 0.000 0.844 331 S HN 0.121 nan 8.310 nan 0.000 0.459 332 L N 1.912 123.245 121.223 0.183 0.000 2.093 332 L HA 0.070 4.410 4.340 -0.001 0.000 0.208 332 L C 2.341 179.293 176.870 0.137 0.000 1.085 332 L CA 1.700 56.617 54.840 0.128 0.000 0.755 332 L CB -1.124 40.981 42.059 0.077 0.000 0.904 332 L HN 0.244 nan 8.230 nan 0.000 0.435 333 A N -0.869 122.084 122.820 0.222 0.000 1.902 333 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 333 A C 2.218 179.940 177.584 0.230 0.000 1.181 333 A CA 2.040 54.259 52.037 0.303 0.000 0.623 333 A CB -0.482 18.901 19.000 0.637 0.000 0.818 333 A HN 0.457 nan 8.150 nan 0.000 0.443 334 M N -1.793 117.982 119.600 0.292 0.000 2.132 334 M HA -0.069 4.411 4.480 -0.001 0.000 0.263 334 M C 2.182 178.444 176.300 -0.064 0.000 1.065 334 M CA 1.337 56.770 55.300 0.223 0.000 1.122 334 M CB -1.244 31.605 32.600 0.415 0.000 1.365 334 M HN 0.564 nan 8.290 nan 0.000 0.411 335 F N 1.692 121.308 119.950 -0.555 0.000 2.065 335 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 335 F C 2.037 177.511 175.800 -0.542 0.000 1.112 335 F CA 1.719 59.074 58.000 -1.076 0.000 1.212 335 F CB -0.577 37.821 39.000 -1.003 0.000 0.975 335 F HN 0.005 nan 8.300 nan 0.000 0.476 336 L N -0.092 120.824 121.223 -0.511 0.000 2.056 336 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 336 L C 2.871 179.496 176.870 -0.409 0.000 1.078 336 L CA 1.285 55.796 54.840 -0.548 0.000 0.749 336 L CB -1.625 40.240 42.059 -0.323 0.000 0.901 336 L HN 0.348 nan 8.230 nan 0.000 0.433 337 G N -0.563 108.107 108.800 -0.217 0.000 2.440 337 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 337 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 337 G C 1.484 176.303 174.900 -0.134 0.000 1.154 337 G CA 0.839 45.871 45.100 -0.113 0.000 0.767 337 G HN 0.392 nan 8.290 nan 0.000 0.552 338 E N -0.222 119.868 120.200 -0.182 0.000 2.072 338 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 338 E C 2.595 178.983 176.600 -0.352 0.000 0.985 338 E CA 0.372 56.630 56.400 -0.235 0.000 0.801 338 E CB -0.173 29.429 29.700 -0.164 0.000 0.750 338 E HN 0.424 nan 8.360 nan 0.000 0.452 339 L N 0.742 121.658 121.223 -0.512 0.000 2.127 339 L HA -0.217 4.123 4.340 -0.001 0.000 0.211 339 L C 2.691 179.304 176.870 -0.428 0.000 1.089 339 L CA 1.426 55.963 54.840 -0.505 0.000 0.757 339 L CB -0.618 41.057 42.059 -0.640 0.000 0.899 339 L HN 0.261 nan 8.230 nan 0.000 0.434 340 S N 0.053 115.428 115.700 -0.541 0.000 2.423 340 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 340 S C 1.903 176.317 174.600 -0.309 0.000 1.014 340 S CA 0.748 58.478 58.200 -0.783 0.000 0.965 340 S CB -0.567 62.055 63.200 -0.963 0.000 0.785 340 S HN 0.415 nan 8.310 nan 0.000 0.495 341 L N 0.713 121.797 121.223 -0.233 0.000 2.191 341 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 341 L C 2.384 179.218 176.870 -0.060 0.000 1.103 341 L CA 0.712 55.471 54.840 -0.135 0.000 0.769 341 L CB -0.611 41.311 42.059 -0.227 0.000 0.908 341 L HN 0.332 nan 8.230 nan 0.000 0.438 342 I N -0.673 119.847 120.570 -0.083 0.000 2.353 342 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 342 I C 0.286 176.446 176.117 0.072 0.000 1.119 342 I CA 1.166 62.448 61.300 -0.029 0.000 1.417 342 I CB -0.568 37.349 38.000 -0.138 0.000 1.078 342 I HN 0.200 nan 8.210 nan 0.000 0.421 343 D N 1.251 121.734 120.400 0.137 0.000 2.472 343 D HA 0.371 5.011 4.640 -0.001 0.000 0.234 343 D C 1.123 177.545 176.300 0.203 0.000 1.088 343 D CA -0.022 54.105 54.000 0.212 0.000 0.882 343 D CB 1.962 42.946 40.800 0.308 0.000 1.037 343 D HN -0.016 nan 8.370 nan 0.000 0.520 344 A N 2.358 125.234 122.820 0.093 0.000 1.908 344 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 344 A C 1.045 178.608 177.584 -0.034 0.000 1.181 344 A CA 1.199 53.250 52.037 0.023 0.000 0.627 344 A CB -0.016 18.940 19.000 -0.073 0.000 0.818 344 A HN 0.403 nan 8.150 nan 0.000 0.445 345 D N -1.120 119.249 120.400 -0.052 0.000 2.317 345 D HA 0.360 4.999 4.640 -0.001 0.000 0.234 345 D C -1.821 174.409 176.300 -0.117 0.000 1.112 345 D CA -2.145 51.791 54.000 -0.106 0.000 0.840 345 D CB 1.471 42.213 40.800 -0.096 0.000 1.078 345 D HN 0.104 nan 8.370 nan 0.000 0.486 346 P HA 0.017 nan 4.420 nan 0.000 0.252 346 P C 0.715 177.792 177.300 -0.371 0.000 1.218 346 P CA 0.160 63.029 63.100 -0.385 0.000 0.807 346 P CB 0.191 31.619 31.700 -0.452 0.000 1.072 347 Y N -0.242 120.089 120.300 0.052 0.000 2.497 347 Y HA -0.051 4.498 4.550 -0.001 0.000 0.292 347 Y C 2.171 178.097 175.900 0.043 0.000 1.137 347 Y CA 0.397 58.574 58.100 0.128 0.000 1.285 347 Y CB -1.127 37.401 38.460 0.114 0.000 0.991 347 Y HN -0.155 nan 8.280 nan 0.000 0.556 348 L N 0.904 122.163 121.223 0.059 0.000 2.127 348 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 348 L C 2.275 179.109 176.870 -0.060 0.000 1.089 348 L CA 1.703 56.554 54.840 0.020 0.000 0.757 348 L CB -0.787 41.262 42.059 -0.015 0.000 0.899 348 L HN 0.314 nan 8.230 nan 0.000 0.434 349 K N -2.307 117.957 120.400 -0.227 0.000 2.432 349 K HA -0.098 4.222 4.320 -0.001 0.000 0.196 349 K C -0.374 176.012 176.600 -0.357 0.000 1.038 349 K CA 0.359 56.441 56.287 -0.343 0.000 0.986 349 K CB -0.175 32.033 32.500 -0.485 0.000 0.782 349 K HN 0.082 nan 8.250 nan 0.000 0.485 350 Y N 1.608 121.906 120.300 -0.004 0.000 2.342 350 Y HA 0.347 4.896 4.550 -0.000 0.000 0.334 350 Y C 0.351 176.247 175.900 -0.008 0.000 1.067 350 Y CA -1.440 56.651 58.100 -0.015 0.000 1.128 350 Y CB 1.104 39.575 38.460 0.017 0.000 1.200 350 Y HN -0.171 nan 8.280 nan 0.000 0.464 351 L N 5.173 126.468 121.223 0.121 0.000 2.452 351 L HA 0.157 4.497 4.340 -0.001 0.000 0.267 351 L C -1.363 175.509 176.870 0.004 0.000 1.188 351 L CA -1.541 53.324 54.840 0.041 0.000 0.821 351 L CB 0.606 42.662 42.059 -0.005 0.000 1.102 351 L HN 0.462 nan 8.230 nan 0.000 0.470 352 P HA -0.211 nan 4.420 nan 0.000 0.216 352 P C 1.570 178.761 177.300 -0.183 0.000 1.150 352 P CA 1.580 64.683 63.100 0.004 0.000 0.843 352 P CB 0.110 31.896 31.700 0.144 0.000 0.787 353 S N -1.535 113.824 115.700 -0.568 0.000 2.399 353 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 353 S C 1.965 176.490 174.600 -0.124 0.000 1.022 353 S CA 1.396 59.105 58.200 -0.817 0.000 0.983 353 S CB -1.642 60.929 63.200 -1.049 0.000 0.803 353 S HN -0.025 nan 8.310 nan 0.000 0.480 354 V N 2.097 121.890 119.914 -0.202 0.000 2.323 354 V HA -0.020 4.100 4.120 -0.001 0.000 0.244 354 V C 2.459 178.399 176.094 -0.257 0.000 1.041 354 V CA 1.536 63.616 62.300 -0.368 0.000 1.025 354 V CB -0.694 30.901 31.823 -0.381 0.000 0.656 354 V HN 0.476 nan 8.190 nan 0.000 0.451 355 I N 0.734 121.221 120.570 -0.139 0.000 2.226 355 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 355 I C 2.700 178.795 176.117 -0.036 0.000 1.100 355 I CA 1.515 62.754 61.300 -0.102 0.000 1.374 355 I CB -0.646 37.333 38.000 -0.034 0.000 1.057 355 I HN 0.289 nan 8.210 nan 0.000 0.413 356 A N 0.892 123.735 122.820 0.037 0.000 1.908 356 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 356 A C 2.561 180.367 177.584 0.369 0.000 1.181 356 A CA 1.993 54.133 52.037 0.172 0.000 0.627 356 A CB -0.816 18.245 19.000 0.102 0.000 0.818 356 A HN 0.443 nan 8.150 nan 0.000 0.445 357 A N -0.213 122.765 122.820 0.263 0.000 1.877 357 A HA 0.177 4.497 4.320 -0.001 0.000 0.216 357 A C 2.525 179.951 177.584 -0.263 0.000 1.186 357 A CA 2.121 54.048 52.037 -0.183 0.000 0.620 357 A CB -1.056 17.571 19.000 -0.622 0.000 0.822 357 A HN 1.070 nan 8.150 nan 0.000 0.443 358 A N -0.210 122.469 122.820 -0.236 0.000 1.902 358 A HA 0.185 4.505 4.320 -0.001 0.000 0.217 358 A C 2.493 180.093 177.584 0.026 0.000 1.181 358 A CA 2.038 53.975 52.037 -0.166 0.000 0.623 358 A CB -0.978 17.888 19.000 -0.224 0.000 0.818 358 A HN 1.037 nan 8.150 nan 0.000 0.443 359 A N -1.193 121.668 122.820 0.067 0.000 1.902 359 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 359 A C 2.027 179.778 177.584 0.278 0.000 1.181 359 A CA 1.633 53.743 52.037 0.122 0.000 0.623 359 A CB -0.694 18.360 19.000 0.089 0.000 0.818 359 A HN 0.600 nan 8.150 nan 0.000 0.443 360 F N 0.300 120.400 119.950 0.251 0.000 2.102 360 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 360 F C 2.205 178.204 175.800 0.331 0.000 1.105 360 F CA 2.071 60.301 58.000 0.383 0.000 1.239 360 F CB -0.903 38.443 39.000 0.576 0.000 0.991 360 F HN 0.527 nan 8.300 nan 0.000 0.474 361 H N -0.355 118.829 119.070 0.191 0.000 2.290 361 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 361 H C 2.130 177.482 175.328 0.040 0.000 1.087 361 H CA 2.446 58.533 56.048 0.066 0.000 1.291 361 H CB -0.644 29.137 29.762 0.032 0.000 1.369 361 H HN 0.285 nan 8.280 nan 0.000 0.492 362 L N 0.363 121.619 121.223 0.054 0.000 2.083 362 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 362 L C 2.409 179.314 176.870 0.058 0.000 1.083 362 L CA 1.971 56.848 54.840 0.062 0.000 0.752 362 L CB -1.267 40.883 42.059 0.151 0.000 0.899 362 L HN 0.456 nan 8.230 nan 0.000 0.433 363 A N -1.116 121.725 122.820 0.036 0.000 1.897 363 A HA -0.121 4.199 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 1.493 53.549 52.037 0.031 0.000 0.620 363 A CB -0.848 18.207 19.000 0.091 0.000 0.821 363 A HN 0.397 nan 8.150 nan 0.000 0.443 364 L N -1.599 119.516 121.223 -0.179 0.000 2.012 364 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 364 L C 2.292 179.079 176.870 -0.138 0.000 1.073 364 L CA 2.098 56.794 54.840 -0.241 0.000 0.748 364 L CB -1.096 40.710 42.059 -0.422 0.000 0.891 364 L HN 0.564 nan 8.230 nan 0.000 0.431 365 Y N -0.263 119.861 120.300 -0.294 0.000 2.200 365 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 365 Y C 2.472 178.309 175.900 -0.106 0.000 1.137 365 Y CA 2.103 60.060 58.100 -0.238 0.000 1.163 365 Y CB -0.529 37.708 38.460 -0.371 0.000 0.988 365 Y HN 0.178 nan 8.280 nan 0.000 0.518 366 T N -0.662 113.862 114.554 -0.050 0.000 2.746 366 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 366 T C 1.985 176.631 174.700 -0.091 0.000 1.039 366 T CA 1.766 63.844 62.100 -0.036 0.000 1.142 366 T CB -0.599 68.374 68.868 0.176 0.000 0.866 366 T HN 0.183 nan 8.240 nan 0.000 0.444 367 V N 1.433 121.302 119.914 -0.076 0.000 2.426 367 V HA -0.026 4.094 4.120 -0.001 0.000 0.242 367 V C 2.737 178.769 176.094 -0.104 0.000 1.036 367 V CA 1.882 64.139 62.300 -0.071 0.000 1.044 367 V CB -0.476 31.316 31.823 -0.052 0.000 0.688 367 V HN 0.700 nan 8.190 nan 0.000 0.462 368 T N -4.185 110.293 114.554 -0.127 0.000 2.959 368 T HA 0.369 4.719 4.350 -0.001 0.000 0.254 368 T C 1.543 176.158 174.700 -0.141 0.000 1.003 368 T CA 1.074 63.106 62.100 -0.113 0.000 0.950 368 T CB 1.058 69.876 68.868 -0.084 0.000 1.090 368 T HN 0.926 nan 8.240 nan 0.000 0.503 369 G N 1.260 109.922 108.800 -0.230 0.000 2.176 369 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 369 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 369 G C -0.068 174.846 174.900 0.024 0.000 0.979 369 G CA 0.217 45.157 45.100 -0.267 0.000 0.641 369 G HN 0.708 nan 8.290 nan 0.000 0.530 370 Q N 0.174 119.976 119.800 0.003 0.000 2.382 370 Q HA 0.624 4.964 4.340 -0.001 0.000 0.229 370 Q C 0.433 176.473 176.000 0.067 0.000 1.006 370 Q CA 0.497 56.321 55.803 0.034 0.000 0.916 370 Q CB 1.258 29.983 28.738 -0.022 0.000 1.235 370 Q HN 0.287 nan 8.270 nan 0.000 0.512 371 S N -0.054 115.698 115.700 0.088 0.000 2.607 371 S HA 0.278 4.748 4.470 -0.001 0.000 0.303 371 S C -1.349 173.408 174.600 0.262 0.000 1.086 371 S CA -0.801 57.521 58.200 0.203 0.000 0.995 371 S CB 0.595 63.918 63.200 0.205 0.000 1.084 371 S HN 0.673 nan 8.310 nan 0.000 0.507 372 W N 4.757 126.232 121.300 0.292 0.000 2.561 372 W HA 0.076 4.735 4.660 -0.001 0.000 0.343 372 W C -2.625 173.937 176.519 0.072 0.000 1.190 372 W CA -0.761 56.672 57.345 0.146 0.000 1.232 372 W CB -0.042 29.456 29.460 0.063 0.000 1.195 372 W HN 0.467 nan 8.180 nan 0.000 0.571 373 P HA -0.065 nan 4.420 nan 0.000 0.271 373 P C 0.485 177.558 177.300 -0.380 0.000 1.218 373 P CA 0.286 63.217 63.100 -0.281 0.000 0.780 373 P CB 0.784 32.366 31.700 -0.197 0.000 0.901 374 E N 2.084 122.180 120.200 -0.172 0.000 2.110 374 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 374 E C 1.629 178.151 176.600 -0.131 0.000 0.988 374 E CA 2.128 58.455 56.400 -0.122 0.000 0.804 374 E CB -0.707 28.962 29.700 -0.051 0.000 0.745 374 E HN 0.422 nan 8.360 nan 0.000 0.458 375 S N -0.323 115.318 115.700 -0.098 0.000 2.419 375 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 375 S C 2.028 176.556 174.600 -0.120 0.000 1.016 375 S CA 1.060 59.255 58.200 -0.009 0.000 0.974 375 S CB -0.426 62.861 63.200 0.145 0.000 0.786 375 S HN 0.342 nan 8.310 nan 0.000 0.492 376 L N 0.832 121.790 121.223 -0.443 0.000 2.270 376 L HA 0.089 4.429 4.340 -0.001 0.000 0.210 376 L C 2.481 179.094 176.870 -0.428 0.000 1.104 376 L CA 0.313 54.695 54.840 -0.762 0.000 0.804 376 L CB -0.344 40.794 42.059 -1.535 0.000 0.937 376 L HN 0.227 nan 8.230 nan 0.000 0.450 377 V N 0.513 120.244 119.914 -0.305 0.000 2.407 377 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 377 V C 2.518 178.609 176.094 -0.004 0.000 1.055 377 V CA 2.214 64.525 62.300 0.017 0.000 1.049 377 V CB -0.620 31.229 31.823 0.043 0.000 0.662 377 V HN 0.650 nan 8.190 nan 0.000 0.455 378 Q N 0.619 120.390 119.800 -0.048 0.000 2.123 378 Q HA -0.205 4.134 4.340 -0.001 0.000 0.199 378 Q C 2.287 178.266 176.000 -0.035 0.000 0.966 378 Q CA 1.841 57.630 55.803 -0.024 0.000 0.845 378 Q CB -0.345 28.386 28.738 -0.012 0.000 0.907 378 Q HN 0.591 nan 8.270 nan 0.000 0.439 379 K N 0.454 120.809 120.400 -0.074 0.000 2.001 379 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 379 K C 2.106 178.631 176.600 -0.126 0.000 1.048 379 K CA 1.944 58.160 56.287 -0.117 0.000 0.932 379 K CB -0.101 32.285 32.500 -0.190 0.000 0.715 379 K HN 0.453 nan 8.250 nan 0.000 0.437 380 T N -3.817 110.670 114.554 -0.112 0.000 3.051 380 T HA 0.172 4.522 4.350 -0.001 0.000 0.255 380 T C 1.375 175.863 174.700 -0.354 0.000 1.085 380 T CA 0.755 62.757 62.100 -0.165 0.000 1.109 380 T CB 0.247 69.050 68.868 -0.108 0.000 0.921 380 T HN 0.424 nan 8.240 nan 0.000 0.488 381 G N 0.791 109.512 108.800 -0.131 0.000 2.162 381 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 381 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 381 G C -0.297 174.642 174.900 0.066 0.000 0.976 381 G CA 0.275 45.343 45.100 -0.054 0.000 0.655 381 G HN 0.606 nan 8.290 nan 0.000 0.533 382 Y N 1.635 122.028 120.300 0.155 0.000 2.320 382 Y HA 0.606 5.155 4.550 -0.001 0.000 0.334 382 Y C 1.134 177.135 175.900 0.168 0.000 1.055 382 Y CA -0.897 57.253 58.100 0.084 0.000 1.143 382 Y CB 1.270 39.703 38.460 -0.044 0.000 1.193 382 Y HN 0.318 nan 8.280 nan 0.000 0.477 383 T N -0.216 114.451 114.554 0.189 0.000 2.950 383 T HA 0.336 4.685 4.350 -0.001 0.000 0.288 383 T C 0.860 175.507 174.700 -0.089 0.000 1.035 383 T CA -0.923 61.247 62.100 0.116 0.000 1.028 383 T CB 1.143 70.054 68.868 0.071 0.000 1.109 383 T HN 0.337 nan 8.240 nan 0.000 0.514 384 L N 0.228 121.383 121.223 -0.114 0.000 2.261 384 L HA -0.028 4.312 4.340 -0.001 0.000 0.216 384 L C 2.442 179.177 176.870 -0.224 0.000 1.114 384 L CA 1.635 56.310 54.840 -0.275 0.000 0.777 384 L CB -1.577 40.312 42.059 -0.285 0.000 0.910 384 L HN 0.844 nan 8.230 nan 0.000 0.440 385 E N -0.302 119.818 120.200 -0.135 0.000 2.072 385 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 385 E C 2.167 178.702 176.600 -0.108 0.000 0.982 385 E CA 1.671 58.008 56.400 -0.104 0.000 0.803 385 E CB 0.070 29.737 29.700 -0.056 0.000 0.755 385 E HN 0.553 nan 8.360 nan 0.000 0.453 386 T N -1.528 112.963 114.554 -0.104 0.000 2.985 386 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 386 T C 1.773 176.338 174.700 -0.225 0.000 1.076 386 T CA 0.668 62.698 62.100 -0.117 0.000 1.135 386 T CB -0.149 68.689 68.868 -0.050 0.000 0.890 386 T HN 0.093 nan 8.240 nan 0.000 0.480 387 L N 0.126 121.165 121.223 -0.306 0.000 2.509 387 L HA 0.270 4.609 4.340 -0.001 0.000 0.222 387 L C 2.752 179.427 176.870 -0.324 0.000 1.123 387 L CA 0.311 54.905 54.840 -0.411 0.000 0.856 387 L CB -0.389 41.332 42.059 -0.564 0.000 0.985 387 L HN 0.234 nan 8.230 nan 0.000 0.456 388 K N 1.247 121.501 120.400 -0.243 0.000 2.034 388 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 388 K C -0.521 175.997 176.600 -0.135 0.000 1.051 388 K CA 1.902 58.080 56.287 -0.182 0.000 0.931 388 K CB -0.742 31.677 32.500 -0.135 0.000 0.715 388 K HN 0.140 nan 8.250 nan 0.000 0.446 389 P HA -0.167 nan 4.420 nan 0.000 0.215 389 P C 1.566 178.807 177.300 -0.099 0.000 1.157 389 P CA 1.137 64.221 63.100 -0.026 0.000 0.868 389 P CB -0.118 31.623 31.700 0.069 0.000 0.788 390 C N -1.128 117.943 119.300 -0.381 0.000 2.446 390 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 390 C C 2.532 177.332 174.990 -0.317 0.000 1.275 390 C CA 0.449 58.998 59.018 -0.782 0.000 1.727 390 C CB -1.962 25.113 27.740 -1.109 0.000 2.010 390 C HN 0.093 nan 8.230 nan 0.000 0.486 391 L N 0.797 121.878 121.223 -0.237 0.000 2.042 391 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 391 L C 2.324 179.197 176.870 0.006 0.000 1.076 391 L CA 1.958 56.731 54.840 -0.111 0.000 0.749 391 L CB -0.671 41.290 42.059 -0.163 0.000 0.893 391 L HN 0.379 nan 8.230 nan 0.000 0.432 392 L N -1.209 120.012 121.223 -0.003 0.000 2.093 392 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 392 L C 2.257 179.194 176.870 0.111 0.000 1.085 392 L CA 1.125 56.011 54.840 0.075 0.000 0.755 392 L CB -0.807 41.279 42.059 0.044 0.000 0.904 392 L HN 0.276 nan 8.230 nan 0.000 0.435 393 D N 0.182 120.623 120.400 0.069 0.000 2.097 393 D HA -0.183 4.457 4.640 -0.001 0.000 0.195 393 D C 2.131 178.560 176.300 0.216 0.000 0.989 393 D CA 1.188 55.242 54.000 0.089 0.000 0.827 393 D CB -0.019 40.788 40.800 0.011 0.000 0.966 393 D HN 0.114 nan 8.370 nan 0.000 0.456 394 L N 0.404 121.769 121.223 0.236 0.000 2.093 394 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 394 L C 2.235 179.256 176.870 0.252 0.000 1.085 394 L CA 1.630 56.614 54.840 0.239 0.000 0.755 394 L CB -0.625 41.494 42.059 0.101 0.000 0.904 394 L HN 0.073 nan 8.230 nan 0.000 0.435 395 H N -1.094 118.067 119.070 0.151 0.000 2.321 395 H HA -0.148 4.408 4.556 -0.001 0.000 0.300 395 H C 2.143 177.575 175.328 0.173 0.000 1.087 395 H CA 1.900 58.059 56.048 0.185 0.000 1.319 395 H CB 0.131 29.970 29.762 0.129 0.000 1.379 395 H HN 0.314 nan 8.280 nan 0.000 0.501 396 Q N -0.402 119.437 119.800 0.064 0.000 2.084 396 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 396 Q C 2.376 178.411 176.000 0.059 0.000 0.978 396 Q CA 1.811 57.609 55.803 -0.007 0.000 0.844 396 Q CB -0.625 28.136 28.738 0.038 0.000 0.898 396 Q HN 0.525 nan 8.270 nan 0.000 0.426 397 T N 0.947 115.590 114.554 0.149 0.000 2.708 397 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 397 T C 1.568 176.376 174.700 0.180 0.000 1.037 397 T CA 1.287 63.492 62.100 0.175 0.000 1.146 397 T CB -0.438 68.560 68.868 0.217 0.000 0.865 397 T HN 0.245 nan 8.240 nan 0.000 0.435 398 Y N 1.810 122.124 120.300 0.022 0.000 2.128 398 Y HA -0.060 4.490 4.550 -0.000 0.000 0.284 398 Y C 2.058 177.982 175.900 0.039 0.000 1.154 398 Y CA 0.735 58.862 58.100 0.046 0.000 1.149 398 Y CB -0.910 37.609 38.460 0.099 0.000 0.976 398 Y HN 0.177 nan 8.280 nan 0.000 0.505 399 L N -0.405 120.812 121.223 -0.010 0.000 2.093 399 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 399 L C 2.355 179.215 176.870 -0.017 0.000 1.085 399 L CA 1.452 56.215 54.840 -0.129 0.000 0.755 399 L CB -0.356 41.566 42.059 -0.227 0.000 0.904 399 L HN 0.047 nan 8.230 nan 0.000 0.435 400 R N -0.562 119.964 120.500 0.043 0.000 2.310 400 R HA 0.134 4.473 4.340 -0.001 0.000 0.202 400 R C 2.227 178.605 176.300 0.131 0.000 0.933 400 R CA 0.515 56.658 56.100 0.072 0.000 1.054 400 R CB -0.080 30.264 30.300 0.073 0.000 0.985 400 R HN 0.260 nan 8.270 nan 0.000 0.489 401 A N 2.790 125.709 122.820 0.165 0.000 1.892 401 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 401 A C -0.473 177.225 177.584 0.191 0.000 1.188 401 A CA 1.289 53.446 52.037 0.200 0.000 0.631 401 A CB -1.279 17.884 19.000 0.273 0.000 0.822 401 A HN 0.149 nan 8.150 nan 0.000 0.447 402 P HA -0.059 nan 4.420 nan 0.000 0.228 402 P C 0.695 178.061 177.300 0.110 0.000 1.151 402 P CA 1.093 64.269 63.100 0.126 0.000 0.770 402 P CB 0.051 31.805 31.700 0.091 0.000 0.786 403 Q N -2.844 117.022 119.800 0.111 0.000 2.247 403 Q HA 0.064 4.404 4.340 -0.001 0.000 0.211 403 Q C 0.578 176.635 176.000 0.094 0.000 0.861 403 Q CA -0.041 55.811 55.803 0.082 0.000 0.949 403 Q CB -0.411 28.356 28.738 0.048 0.000 1.115 403 Q HN 0.361 nan 8.270 nan 0.000 0.507 404 H N -0.215 118.887 119.070 0.053 0.000 2.790 404 H HA 0.138 4.694 4.556 -0.001 0.000 0.358 404 H C 0.900 176.257 175.328 0.049 0.000 1.103 404 H CA 0.711 56.789 56.048 0.050 0.000 1.426 404 H CB 1.276 31.071 29.762 0.056 0.000 1.424 404 H HN 0.244 nan 8.280 nan 0.000 0.599 405 A N 4.979 127.822 122.820 0.040 0.000 1.940 405 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 405 A C 0.820 178.545 177.584 0.235 0.000 1.176 405 A CA 0.963 53.066 52.037 0.111 0.000 0.631 405 A CB 0.018 19.031 19.000 0.022 0.000 0.814 405 A HN 0.643 nan 8.150 nan 0.000 0.446 406 Q N 0.003 120.088 119.800 0.474 0.000 2.296 406 Q HA 0.385 4.724 4.340 -0.001 0.000 0.257 406 Q C -0.285 175.794 176.000 0.132 0.000 0.942 406 Q CA -0.073 55.873 55.803 0.237 0.000 0.939 406 Q CB 1.411 30.234 28.738 0.142 0.000 1.198 406 Q HN 0.454 nan 8.270 nan 0.000 0.429 407 Q N 0.496 120.363 119.800 0.112 0.000 2.164 407 Q HA 0.190 4.530 4.340 -0.001 0.000 0.226 407 Q C 0.839 176.902 176.000 0.104 0.000 0.813 407 Q CA 0.040 55.907 55.803 0.108 0.000 0.978 407 Q CB 0.930 29.735 28.738 0.112 0.000 1.149 407 Q HN 0.473 nan 8.270 nan 0.000 0.489 408 S N 0.831 116.585 115.700 0.090 0.000 2.383 408 S HA -0.011 4.458 4.470 -0.001 0.000 0.227 408 S C 1.933 176.601 174.600 0.114 0.000 1.026 408 S CA 0.758 59.013 58.200 0.091 0.000 0.981 408 S CB 0.027 63.273 63.200 0.078 0.000 0.818 408 S HN 0.328 nan 8.310 nan 0.000 0.472 409 I N 1.206 121.847 120.570 0.119 0.000 2.252 409 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 409 I C 2.688 179.049 176.117 0.407 0.000 1.102 409 I CA 1.089 62.520 61.300 0.217 0.000 1.385 409 I CB -0.283 37.751 38.000 0.058 0.000 1.064 409 I HN 0.169 nan 8.210 nan 0.000 0.414 410 R N 0.573 121.284 120.500 0.352 0.000 2.083 410 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 410 R C 2.283 178.703 176.300 0.200 0.000 1.137 410 R CA 1.302 57.608 56.100 0.344 0.000 0.951 410 R CB -0.301 30.157 30.300 0.263 0.000 0.851 410 R HN 0.342 nan 8.270 nan 0.000 0.434 411 E N 0.847 121.140 120.200 0.154 0.000 2.058 411 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 411 E C 1.844 178.500 176.600 0.093 0.000 0.997 411 E CA 1.165 57.628 56.400 0.104 0.000 0.801 411 E CB -0.180 29.571 29.700 0.085 0.000 0.746 411 E HN 0.304 nan 8.360 nan 0.000 0.450 412 K N 0.062 120.523 120.400 0.101 0.000 2.032 412 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 412 K C 1.669 178.235 176.600 -0.057 0.000 1.048 412 K CA 1.316 57.609 56.287 0.011 0.000 0.927 412 K CB -0.205 32.266 32.500 -0.049 0.000 0.712 412 K HN 0.104 nan 8.250 nan 0.000 0.441 413 Y N 0.824 121.112 120.300 -0.020 0.000 2.502 413 Y HA 0.089 4.639 4.550 -0.001 0.000 0.295 413 Y C 1.535 177.411 175.900 -0.040 0.000 1.193 413 Y CA 0.392 58.454 58.100 -0.064 0.000 1.295 413 Y CB 0.378 38.725 38.460 -0.188 0.000 1.059 413 Y HN 0.044 nan 8.280 nan 0.000 0.514 414 K N 0.210 120.662 120.400 0.087 0.000 2.228 414 K HA -0.046 4.274 4.320 -0.001 0.000 0.202 414 K C 0.211 176.845 176.600 0.056 0.000 1.051 414 K CA 0.310 56.628 56.287 0.052 0.000 0.960 414 K CB -0.137 32.390 32.500 0.044 0.000 0.743 414 K HN 0.389 nan 8.250 nan 0.000 0.458 415 N N 0.264 119.010 118.700 0.076 0.000 2.453 415 N HA -0.065 4.675 4.740 -0.001 0.000 0.253 415 N C 1.002 176.505 175.510 -0.013 0.000 1.252 415 N CA -0.022 53.050 53.050 0.036 0.000 0.917 415 N CB 0.983 39.497 38.487 0.045 0.000 1.117 415 N HN 0.006 nan 8.380 nan 0.000 0.442 416 S N 0.963 116.616 115.700 -0.079 0.000 2.419 416 S HA -0.229 4.240 4.470 -0.001 0.000 0.233 416 S C 1.657 176.069 174.600 -0.314 0.000 1.016 416 S CA 0.890 59.001 58.200 -0.149 0.000 0.974 416 S CB -0.171 62.955 63.200 -0.124 0.000 0.786 416 S HN 0.608 nan 8.310 nan 0.000 0.492 417 K N 0.601 120.789 120.400 -0.353 0.000 2.113 417 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 417 K C 0.450 176.604 176.600 -0.744 0.000 1.047 417 K CA 1.494 57.424 56.287 -0.596 0.000 0.928 417 K CB -0.220 31.836 32.500 -0.739 0.000 0.716 417 K HN 0.593 nan 8.250 nan 0.000 0.446 418 Y N -0.342 119.843 120.300 -0.193 0.000 2.708 418 Y HA 0.187 4.737 4.550 -0.001 0.000 0.287 418 Y C -0.533 175.440 175.900 0.122 0.000 1.145 418 Y CA -0.306 57.787 58.100 -0.012 0.000 1.249 418 Y CB -0.175 38.230 38.460 -0.092 0.000 1.152 418 Y HN 0.202 nan 8.280 nan 0.000 0.532 419 H N -1.486 117.629 119.070 0.074 0.000 2.921 419 H HA -0.184 4.371 4.556 -0.001 0.000 0.281 419 H C 1.703 177.064 175.328 0.055 0.000 1.165 419 H CA 0.691 56.769 56.048 0.050 0.000 1.151 419 H CB -1.517 28.274 29.762 0.048 0.000 1.311 419 H HN 0.585 nan 8.280 nan 0.000 0.361 420 G N -0.233 108.643 108.800 0.126 0.000 2.341 420 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.292 420 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.292 420 G C 1.229 176.162 174.900 0.054 0.000 1.021 420 G CA 1.151 46.299 45.100 0.080 0.000 0.905 420 G HN 1.132 nan 8.290 nan 0.000 0.508 421 V N -1.801 118.158 119.914 0.076 0.000 2.626 421 V HA -0.072 4.048 4.120 -0.001 0.000 0.252 421 V C 2.715 178.674 176.094 -0.224 0.000 1.067 421 V CA 2.487 64.777 62.300 -0.016 0.000 1.081 421 V CB -0.562 31.285 31.823 0.040 0.000 0.686 421 V HN 1.215 nan 8.190 nan 0.000 0.468 422 S N 0.345 115.808 115.700 -0.395 0.000 2.515 422 S HA 0.076 4.546 4.470 -0.001 0.000 0.231 422 S C 1.712 176.211 174.600 -0.168 0.000 0.987 422 S CA 1.287 59.121 58.200 -0.610 0.000 0.936 422 S CB -0.696 62.149 63.200 -0.592 0.000 0.766 422 S HN 0.633 nan 8.310 nan 0.000 0.528 423 L N 0.404 121.583 121.223 -0.075 0.000 2.446 423 L HA 0.319 4.658 4.340 -0.001 0.000 0.219 423 L C 0.703 177.579 176.870 0.010 0.000 1.116 423 L CA -0.015 54.819 54.840 -0.010 0.000 0.844 423 L CB -0.361 41.700 42.059 0.003 0.000 0.970 423 L HN 0.261 nan 8.230 nan 0.000 0.457 424 L N 0.644 121.879 121.223 0.020 0.000 2.483 424 L HA -0.017 4.323 4.340 -0.001 0.000 0.276 424 L C 0.136 177.034 176.870 0.047 0.000 1.213 424 L CA 0.110 54.978 54.840 0.046 0.000 0.843 424 L CB 0.054 42.160 42.059 0.079 0.000 1.107 424 L HN 0.186 nan 8.230 nan 0.000 0.487 425 N N 3.282 121.987 118.700 0.008 0.000 2.458 425 N HA 0.203 4.943 4.740 -0.001 0.000 0.270 425 N C -2.315 173.136 175.510 -0.098 0.000 1.102 425 N CA -1.135 51.888 53.050 -0.046 0.000 0.967 425 N CB 0.457 38.923 38.487 -0.035 0.000 1.078 425 N HN 0.417 nan 8.380 nan 0.000 0.471 426 P HA 0.109 nan 4.420 nan 0.000 0.271 426 P C -2.574 174.655 177.300 -0.119 0.000 1.218 426 P CA -1.006 61.798 63.100 -0.493 0.000 0.780 426 P CB -0.051 31.020 31.700 -1.049 0.000 0.901 427 P HA 0.130 nan 4.420 nan 0.000 0.271 427 P C 0.589 178.023 177.300 0.223 0.000 1.216 427 P CA 0.086 63.266 63.100 0.134 0.000 0.776 427 P CB 1.057 32.882 31.700 0.209 0.000 0.881 428 E N 0.697 120.986 120.200 0.149 0.000 2.106 428 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 428 E C 0.592 177.348 176.600 0.260 0.000 0.984 428 E CA 1.201 57.692 56.400 0.152 0.000 0.806 428 E CB -0.045 29.709 29.700 0.089 0.000 0.750 428 E HN 0.657 nan 8.360 nan 0.000 0.458 429 T N -2.952 111.730 114.554 0.213 0.000 2.896 429 T HA 0.432 4.781 4.350 -0.001 0.000 0.297 429 T C 0.477 175.209 174.700 0.054 0.000 1.108 429 T CA -0.786 61.405 62.100 0.152 0.000 1.004 429 T CB 1.332 70.275 68.868 0.126 0.000 1.159 429 T HN -0.060 nan 8.240 nan 0.000 0.499 430 L N 0.478 121.633 121.223 -0.114 0.000 2.567 430 L HA 0.272 4.611 4.340 -0.001 0.000 0.225 430 L C 0.440 177.145 176.870 -0.275 0.000 1.119 430 L CA -0.178 54.502 54.840 -0.267 0.000 0.871 430 L CB -0.864 40.995 42.059 -0.334 0.000 1.036 430 L HN 0.849 nan 8.230 nan 0.000 0.459 431 N N -0.644 118.022 118.700 -0.057 0.000 2.725 431 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 431 N C -0.298 175.167 175.510 -0.074 0.000 1.031 431 N CA 0.079 53.129 53.050 -0.001 0.000 0.720 431 N CB -1.388 37.146 38.487 0.079 0.000 0.930 431 N HN 0.026 nan 8.380 nan 0.000 0.543 432 V N 0.113 119.960 119.914 -0.111 0.000 3.051 432 V HA 0.009 4.128 4.120 -0.001 0.000 0.306 432 V C 1.232 177.192 176.094 -0.223 0.000 1.083 432 V CA -0.243 61.934 62.300 -0.206 0.000 1.104 432 V CB 0.778 32.446 31.823 -0.258 0.000 1.027 432 V HN 0.350 nan 8.190 nan 0.000 0.483 433 H N 3.662 122.528 119.070 -0.339 0.000 2.929 433 H HA 0.155 4.711 4.556 -0.001 0.000 0.317 433 H C -0.601 174.453 175.328 -0.456 0.000 1.031 433 H CA -0.063 55.822 56.048 -0.272 0.000 1.466 433 H CB 0.150 29.817 29.762 -0.159 0.000 1.482 433 H HN 0.569 nan 8.280 nan 0.000 0.561 434 H N 3.260 122.337 119.070 0.013 0.000 3.108 434 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 434 H C 0.390 175.677 175.328 -0.068 0.000 1.139 434 H CA -0.411 55.631 56.048 -0.011 0.000 1.552 434 H CB 0.604 30.386 29.762 0.033 0.000 1.663 434 H HN 0.810 nan 8.280 nan 0.000 0.517 435 H N 1.948 120.938 119.070 -0.132 0.000 2.387 435 H HA -0.076 4.479 4.556 -0.000 0.000 0.299 435 H C 0.374 175.540 175.328 -0.270 0.000 1.090 435 H CA 1.169 57.066 56.048 -0.252 0.000 1.332 435 H CB 0.396 29.963 29.762 -0.324 0.000 1.386 435 H HN 0.482 nan 8.280 nan 0.000 0.516 436 H N -0.060 118.934 119.070 -0.127 0.000 2.897 436 H HA -0.040 4.516 4.556 -0.001 0.000 0.347 436 H C 1.167 176.262 175.328 -0.390 0.000 1.068 436 H CA 0.851 56.676 56.048 -0.372 0.000 1.426 436 H CB 0.422 29.823 29.762 -0.601 0.000 1.410 436 H HN 0.621 nan 8.280 nan 0.000 0.597 437 H N 1.324 120.360 119.070 -0.057 0.000 2.387 437 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 437 H C 1.676 176.980 175.328 -0.041 0.000 1.099 437 H CA 1.563 57.588 56.048 -0.039 0.000 1.315 437 H CB 0.250 30.021 29.762 0.015 0.000 1.380 437 H HN 0.689 nan 8.280 nan 0.000 0.513 438 H N -0.647 118.407 119.070 -0.027 0.000 2.547 438 H HA 0.111 4.667 4.556 -0.001 0.000 0.266 438 H C 0.028 175.302 175.328 -0.090 0.000 0.988 438 H CA 0.182 56.171 56.048 -0.099 0.000 1.147 438 H CB -0.322 29.336 29.762 -0.174 0.000 1.365 438 H HN 0.491 nan 8.280 nan 0.000 0.589 439 H N 0.000 118.940 119.070 -0.217 0.000 2.539 439 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 439 H CA 0.000 55.920 56.048 -0.214 0.000 1.023 439 H CB 0.000 29.572 29.762 -0.317 0.000 1.292 439 H HN 0.000 nan 8.280 nan 0.000 0.496