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 1nop_1_B DATA FIRST_RESID 159 DATA SEQUENCE DKGNPFQFYL TRVSGVKPKY NSGALHIKDI LSPLFGTLVS SAQFNYCFDV DATA SEQUENCE DWLVKQYPPE FRKKPILLVH GDKREAKAHL HAQAKPYENI SLCQAKLDIA DATA SEQUENCE FGTHHTKMML LLYEEGLRVV IHTSNLIHAD WHQKTQGIWL SPLYPRIADG DATA SEQUENCE THKSGESPTH FKANLISYLT AYNAPSLKEW IDVIHKHDLS ETNVYLIGST DATA SEQUENCE PGRFQGSQKD NWGHFRLKKL LKDHASSMPN AESWPVVGQF SSVGSLGADE DATA SEQUENCE SKWLCSEFKE SMLTLGXXXX XXXXXSVPLY LIYPSVENVR TSLEGYPAGG DATA SEQUENCE SLPYSIQTAE KQNWLHSYFH KWSAETSGRS NAMPHIKTYM RPSPDFSKIA DATA SEQUENCE WFLVTSANLS KAAWGALEKN GTQLMIRSYE LGVLFLPSAL GLDSFKVKQK DATA SEQUENCE FXXXXXXXMA TFPVPYDLPP ELYGSKDRPW IWNIPYVKAP DTHGNMWVP 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 159 D HA 0.000 nan 4.640 nan 0.000 0.175 159 D C 0.000 176.295 176.300 -0.009 0.000 2.045 159 D CA 0.000 54.026 54.000 0.043 0.000 0.868 159 D CB 0.000 40.844 40.800 0.073 0.000 0.688 160 K N 1.296 121.674 120.400 -0.036 0.000 2.559 160 K HA 0.674 4.993 4.320 -0.001 0.000 0.249 160 K C 0.522 177.090 176.600 -0.053 0.000 0.958 160 K CA -0.044 56.210 56.287 -0.055 0.000 0.901 160 K CB 1.333 33.794 32.500 -0.064 0.000 1.124 160 K HN 0.486 nan 8.250 nan 0.000 0.437 161 G N 2.436 111.201 108.800 -0.059 0.000 2.131 161 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.223 161 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.223 161 G C -0.632 174.215 174.900 -0.089 0.000 0.990 161 G CA 0.028 45.089 45.100 -0.066 0.000 0.671 161 G HN 0.929 nan 8.290 nan 0.000 0.521 162 N N 0.720 119.362 118.700 -0.096 0.000 2.472 162 N HA 0.550 5.290 4.740 -0.001 0.000 0.277 162 N C -0.438 174.965 175.510 -0.179 0.000 1.081 162 N CA -1.582 51.380 53.050 -0.147 0.000 0.973 162 N CB 1.580 39.986 38.487 -0.134 0.000 1.105 162 N HN 0.062 nan 8.380 nan 0.000 0.470 163 P HA 0.027 nan 4.420 nan 0.000 0.227 163 P C 0.531 177.675 177.300 -0.260 0.000 1.161 163 P CA 0.734 63.621 63.100 -0.356 0.000 0.788 163 P CB 0.074 31.441 31.700 -0.555 0.000 0.822 164 F N 0.064 120.026 119.950 0.021 0.000 2.270 164 F HA 0.102 4.628 4.527 -0.001 0.000 0.295 164 F C 1.332 177.339 175.800 0.344 0.000 1.087 164 F CA 0.434 58.503 58.000 0.114 0.000 1.365 164 F CB -1.205 37.545 39.000 -0.417 0.000 1.056 164 F HN -0.169 nan 8.300 nan 0.000 0.506 165 Q N -0.396 119.541 119.800 0.227 0.000 2.453 165 Q HA -0.262 4.078 4.340 -0.001 0.000 0.294 165 Q C -0.581 175.603 176.000 0.306 0.000 1.295 165 Q CA 0.668 56.577 55.803 0.177 0.000 0.853 165 Q CB -2.395 26.436 28.738 0.155 0.000 1.193 165 Q HN 0.492 nan 8.270 nan 0.000 0.461 166 F N 0.674 120.569 119.950 -0.091 0.000 2.404 166 F HA 0.526 5.052 4.527 -0.001 0.000 0.354 166 F C -0.480 175.151 175.800 -0.282 0.000 1.122 166 F CA -0.708 57.310 58.000 0.031 0.000 1.080 166 F CB 0.725 39.633 39.000 -0.153 0.000 1.131 166 F HN -0.026 nan 8.300 nan 0.000 0.471 167 Y N 5.081 125.107 120.300 -0.457 0.000 2.576 167 Y HA 0.610 5.160 4.550 -0.001 0.000 0.346 167 Y C -0.683 174.953 175.900 -0.439 0.000 1.018 167 Y CA -1.226 56.692 58.100 -0.303 0.000 1.050 167 Y CB 1.496 39.925 38.460 -0.052 0.000 1.280 167 Y HN 0.402 nan 8.280 nan 0.000 0.474 168 L N 0.973 122.179 121.223 -0.029 0.000 2.358 168 L HA 0.645 4.985 4.340 -0.001 0.000 0.268 168 L C 0.284 177.189 176.870 0.059 0.000 1.032 168 L CA -1.067 53.739 54.840 -0.057 0.000 0.805 168 L CB 1.437 43.411 42.059 -0.142 0.000 1.253 168 L HN 0.739 nan 8.230 nan 0.000 0.452 169 T N -1.675 112.895 114.554 0.027 0.000 2.899 169 T HA 0.276 4.626 4.350 -0.001 0.000 0.284 169 T C 0.070 174.846 174.700 0.127 0.000 1.004 169 T CA -0.852 61.311 62.100 0.104 0.000 1.043 169 T CB 1.282 70.163 68.868 0.023 0.000 1.013 169 T HN 0.565 nan 8.240 nan 0.000 0.518 170 R N 0.839 121.463 120.500 0.205 0.000 2.570 170 R HA 0.341 4.680 4.340 -0.001 0.000 0.277 170 R C -1.222 175.142 176.300 0.107 0.000 1.039 170 R CA -0.295 55.897 56.100 0.154 0.000 1.065 170 R CB 0.127 30.524 30.300 0.161 0.000 0.964 170 R HN 0.555 nan 8.270 nan 0.000 0.428 171 V N 3.904 123.848 119.914 0.049 0.000 2.409 171 V HA 0.150 4.269 4.120 -0.001 0.000 0.291 171 V C -0.277 175.793 176.094 -0.040 0.000 1.020 171 V CA -0.599 61.691 62.300 -0.016 0.000 0.848 171 V CB 1.850 33.653 31.823 -0.033 0.000 0.990 171 V HN 0.847 nan 8.190 nan 0.000 0.430 172 S N 3.689 119.318 115.700 -0.118 0.000 2.498 172 S HA 0.477 4.946 4.470 -0.001 0.000 0.281 172 S C 1.200 175.750 174.600 -0.084 0.000 1.265 172 S CA 0.645 58.790 58.200 -0.093 0.000 1.071 172 S CB 0.738 63.866 63.200 -0.119 0.000 0.894 172 S HN 1.440 nan 8.310 nan 0.000 0.491 173 G N 1.521 110.309 108.800 -0.019 0.000 2.238 173 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 173 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 173 G C 0.240 175.146 174.900 0.011 0.000 0.996 173 G CA -0.195 44.901 45.100 -0.007 0.000 0.632 173 G HN 1.239 nan 8.290 nan 0.000 0.503 174 V N -0.925 119.003 119.914 0.023 0.000 3.185 174 V HA 0.612 4.731 4.120 -0.001 0.000 0.305 174 V C 0.881 177.046 176.094 0.118 0.000 1.090 174 V CA -0.659 61.689 62.300 0.079 0.000 1.107 174 V CB 0.697 32.580 31.823 0.100 0.000 1.061 174 V HN 0.343 nan 8.190 nan 0.000 0.480 175 K N 3.215 123.727 120.400 0.186 0.000 2.448 175 K HA 0.177 4.496 4.320 -0.001 0.000 0.278 175 K C -1.436 175.204 176.600 0.067 0.000 1.009 175 K CA -0.707 55.646 56.287 0.109 0.000 0.995 175 K CB 0.505 33.053 32.500 0.081 0.000 0.917 175 K HN 0.607 nan 8.250 nan 0.000 0.481 176 P HA -0.277 nan 4.420 nan 0.000 0.218 176 P C 0.636 177.918 177.300 -0.030 0.000 1.146 176 P CA 1.576 64.679 63.100 0.005 0.000 0.820 176 P CB 0.095 31.791 31.700 -0.006 0.000 0.778 177 K N -0.963 119.361 120.400 -0.126 0.000 2.209 177 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 177 K C 1.375 177.831 176.600 -0.241 0.000 1.048 177 K CA 1.337 57.489 56.287 -0.225 0.000 0.940 177 K CB -0.940 31.342 32.500 -0.365 0.000 0.729 177 K HN 0.115 nan 8.250 nan 0.000 0.451 178 Y N 0.753 121.075 120.300 0.036 0.000 2.490 178 Y HA 0.158 4.707 4.550 -0.001 0.000 0.281 178 Y C 1.078 177.012 175.900 0.057 0.000 1.174 178 Y CA -0.019 58.110 58.100 0.049 0.000 1.295 178 Y CB 0.133 38.608 38.460 0.026 0.000 1.062 178 Y HN 0.186 nan 8.280 nan 0.000 0.522 179 N N -1.384 117.407 118.700 0.151 0.000 2.197 179 N HA -0.024 4.715 4.740 -0.001 0.000 0.201 179 N C 1.755 177.326 175.510 0.102 0.000 1.148 179 N CA 0.791 53.915 53.050 0.123 0.000 0.883 179 N CB 0.148 38.690 38.487 0.092 0.000 1.012 179 N HN 0.276 nan 8.380 nan 0.000 0.507 180 S N -0.583 115.164 115.700 0.079 0.000 2.368 180 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 180 S C 1.828 176.484 174.600 0.094 0.000 1.029 180 S CA 1.204 59.441 58.200 0.061 0.000 0.988 180 S CB -0.692 62.522 63.200 0.025 0.000 0.838 180 S HN 0.204 nan 8.310 nan 0.000 0.462 181 G N 0.836 109.713 108.800 0.128 0.000 3.181 181 G HA2 0.583 4.543 3.960 -0.001 0.000 0.219 181 G HA3 0.583 4.543 3.960 -0.001 0.000 0.219 181 G C 0.204 175.269 174.900 0.274 0.000 1.182 181 G CA 0.160 45.367 45.100 0.179 0.000 0.791 181 G HN 0.810 nan 8.290 nan 0.000 0.537 182 A N -0.122 122.828 122.820 0.217 0.000 2.281 182 A HA 0.859 5.179 4.320 -0.001 0.000 0.329 182 A C -0.730 176.944 177.584 0.150 0.000 1.122 182 A CA -0.568 51.599 52.037 0.217 0.000 0.850 182 A CB 1.111 20.216 19.000 0.174 0.000 1.207 182 A HN 0.196 nan 8.150 nan 0.000 0.495 183 L N 0.938 122.242 121.223 0.136 0.000 2.362 183 L HA 0.390 4.729 4.340 -0.001 0.000 0.275 183 L C -0.356 176.643 176.870 0.215 0.000 0.998 183 L CA -0.684 54.208 54.840 0.087 0.000 0.820 183 L CB 1.893 43.928 42.059 -0.040 0.000 1.270 183 L HN 0.971 nan 8.230 nan 0.000 0.415 184 H N 1.725 120.836 119.070 0.067 0.000 2.495 184 H HA 0.264 4.819 4.556 -0.001 0.000 0.350 184 H C 0.780 176.058 175.328 -0.083 0.000 1.202 184 H CA -0.105 56.014 56.048 0.119 0.000 1.322 184 H CB 1.498 31.288 29.762 0.045 0.000 1.544 184 H HN 0.622 nan 8.280 nan 0.000 0.565 185 I N 1.630 121.585 120.570 -1.025 0.000 2.335 185 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 185 I C 1.651 177.305 176.117 -0.772 0.000 1.129 185 I CA 1.414 62.008 61.300 -1.176 0.000 1.402 185 I CB -0.118 36.738 38.000 -1.907 0.000 1.069 185 I HN 0.642 nan 8.210 nan 0.000 0.424 186 K N 0.660 120.713 120.400 -0.578 0.000 2.097 186 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 186 K C 1.649 178.056 176.600 -0.321 0.000 1.049 186 K CA 1.842 57.932 56.287 -0.327 0.000 0.933 186 K CB -0.134 32.320 32.500 -0.077 0.000 0.717 186 K HN 0.492 nan 8.250 nan 0.000 0.442 187 D N 0.738 120.963 120.400 -0.293 0.000 2.117 187 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 187 D C 1.930 177.702 176.300 -0.879 0.000 0.982 187 D CA 1.066 54.827 54.000 -0.398 0.000 0.828 187 D CB -0.137 40.519 40.800 -0.240 0.000 0.967 187 D HN 0.234 nan 8.370 nan 0.000 0.464 188 I N 0.887 120.964 120.570 -0.822 0.000 2.208 188 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 188 I C 2.187 177.826 176.117 -0.797 0.000 1.097 188 I CA 0.957 61.666 61.300 -0.986 0.000 1.363 188 I CB -0.147 37.571 38.000 -0.469 0.000 1.051 188 I HN -0.060 nan 8.210 nan 0.000 0.413 189 L N 0.334 121.218 121.223 -0.566 0.000 2.592 189 L HA 0.081 4.420 4.340 -0.001 0.000 0.227 189 L C 1.346 178.132 176.870 -0.140 0.000 1.127 189 L CA -0.300 54.329 54.840 -0.353 0.000 0.884 189 L CB -0.366 41.356 42.059 -0.561 0.000 1.065 189 L HN 0.236 nan 8.230 nan 0.000 0.457 190 S N 0.365 115.914 115.700 -0.251 0.000 2.568 190 S HA 0.108 4.578 4.470 -0.001 0.000 0.282 190 S C -1.164 173.505 174.600 0.114 0.000 1.338 190 S CA -1.067 57.083 58.200 -0.084 0.000 1.045 190 S CB 0.627 63.748 63.200 -0.132 0.000 0.873 190 S HN -0.030 nan 8.310 nan 0.000 0.516 191 P HA -0.182 nan 4.420 nan 0.000 0.218 191 P C 1.444 178.822 177.300 0.129 0.000 1.147 191 P CA 1.263 64.505 63.100 0.238 0.000 0.827 191 P CB -0.160 31.568 31.700 0.046 0.000 0.778 192 L N -2.959 118.333 121.223 0.115 0.000 2.265 192 L HA -0.110 4.230 4.340 -0.001 0.000 0.215 192 L C 2.321 179.278 176.870 0.145 0.000 1.117 192 L CA 1.039 55.950 54.840 0.118 0.000 0.782 192 L CB -0.706 41.440 42.059 0.144 0.000 0.914 192 L HN -0.107 nan 8.230 nan 0.000 0.441 193 F N -0.382 119.475 119.950 -0.154 0.000 2.569 193 F HA 0.299 4.825 4.527 -0.001 0.000 0.295 193 F C 1.322 176.766 175.800 -0.593 0.000 1.115 193 F CA 0.208 58.068 58.000 -0.233 0.000 1.450 193 F CB 0.216 39.146 39.000 -0.117 0.000 1.107 193 F HN 0.003 nan 8.300 nan 0.000 0.563 194 G N -1.194 107.292 108.800 -0.523 0.000 2.328 194 G HA2 0.242 4.201 3.960 -0.001 0.000 0.299 194 G HA3 0.242 4.201 3.960 -0.001 0.000 0.299 194 G C -1.255 173.344 174.900 -0.503 0.000 1.435 194 G CA -1.025 43.473 45.100 -1.004 0.000 0.865 194 G HN -0.233 nan 8.290 nan 0.000 0.601 195 T N 1.594 115.988 114.554 -0.267 0.000 2.782 195 T HA 0.403 4.752 4.350 -0.001 0.000 0.298 195 T C 0.368 174.968 174.700 -0.166 0.000 0.944 195 T CA -0.172 61.865 62.100 -0.106 0.000 1.001 195 T CB 0.878 69.770 68.868 0.040 0.000 0.932 195 T HN 0.499 nan 8.240 nan 0.000 0.524 196 L N 5.068 125.868 121.223 -0.706 0.000 2.455 196 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 196 L C 0.993 177.707 176.870 -0.259 0.000 1.174 196 L CA 0.609 55.209 54.840 -0.401 0.000 0.869 196 L CB 0.711 42.339 42.059 -0.719 0.000 1.130 196 L HN 0.481 nan 8.230 nan 0.000 0.474 197 V N 2.173 122.059 119.914 -0.046 0.000 2.806 197 V HA 0.298 4.417 4.120 -0.001 0.000 0.239 197 V C 0.517 176.622 176.094 0.018 0.000 1.113 197 V CA 1.093 63.388 62.300 -0.008 0.000 1.137 197 V CB 0.571 32.405 31.823 0.018 0.000 0.865 197 V HN 0.928 nan 8.190 nan 0.000 0.482 198 S N -0.622 115.124 115.700 0.077 0.000 2.643 198 S HA 0.726 5.195 4.470 -0.001 0.000 0.270 198 S C -0.786 174.025 174.600 0.352 0.000 1.166 198 S CA -0.019 58.286 58.200 0.174 0.000 0.815 198 S CB 2.203 65.504 63.200 0.169 0.000 1.139 198 S HN 0.702 nan 8.310 nan 0.000 0.472 199 S N -0.355 115.575 115.700 0.383 0.000 2.550 199 S HA 0.875 5.344 4.470 -0.001 0.000 0.270 199 S C -0.951 173.680 174.600 0.051 0.000 1.145 199 S CA -0.533 57.796 58.200 0.216 0.000 0.852 199 S CB 1.211 64.534 63.200 0.206 0.000 1.119 199 S HN 2.034 nan 8.310 nan 0.000 0.465 200 A N 1.708 124.323 122.820 -0.343 0.000 2.355 200 A HA 0.801 5.121 4.320 -0.001 0.000 0.317 200 A C -0.861 176.702 177.584 -0.034 0.000 1.094 200 A CA -0.692 51.136 52.037 -0.348 0.000 0.764 200 A CB 1.418 19.889 19.000 -0.882 0.000 1.230 200 A HN 0.687 nan 8.150 nan 0.000 0.448 201 Q N 2.097 121.935 119.800 0.063 0.000 2.401 201 Q HA 0.341 4.680 4.340 -0.001 0.000 0.260 201 Q C -1.626 174.594 176.000 0.366 0.000 1.034 201 Q CA -0.025 55.958 55.803 0.299 0.000 0.737 201 Q CB 1.246 30.203 28.738 0.365 0.000 1.227 201 Q HN 0.616 nan 8.270 nan 0.000 0.488 202 F N 2.040 122.147 119.950 0.261 0.000 2.420 202 F HA 0.403 4.929 4.527 -0.001 0.000 0.352 202 F C 0.979 177.001 175.800 0.369 0.000 1.108 202 F CA -0.078 58.151 58.000 0.381 0.000 1.162 202 F CB 0.668 39.873 39.000 0.340 0.000 1.118 202 F HN 0.366 nan 8.300 nan 0.000 0.510 203 N N 1.254 120.326 118.700 0.621 0.000 3.179 203 N HA 0.070 4.809 4.740 -0.001 0.000 0.250 203 N C -0.497 175.236 175.510 0.372 0.000 1.507 203 N CA -0.418 52.757 53.050 0.209 0.000 0.883 203 N CB 0.874 39.158 38.487 -0.338 0.000 1.435 203 N HN 0.420 nan 8.380 nan 0.000 0.532 204 Y N 0.716 121.025 120.300 0.015 0.000 2.265 204 Y HA 0.450 5.000 4.550 -0.001 0.000 0.290 204 Y C 0.461 176.451 175.900 0.149 0.000 1.137 204 Y CA 0.718 58.932 58.100 0.190 0.000 1.147 204 Y CB -0.186 38.395 38.460 0.201 0.000 1.104 204 Y HN 0.481 nan 8.280 nan 0.000 0.514 205 C N 1.890 121.049 119.300 -0.234 0.000 2.376 205 C HA 0.568 5.028 4.460 -0.001 0.000 0.335 205 C C -1.028 173.784 174.990 -0.297 0.000 1.229 205 C CA -0.746 58.137 59.018 -0.225 0.000 1.867 205 C CB -0.457 27.169 27.740 -0.190 0.000 2.319 205 C HN 0.280 nan 8.230 nan 0.000 0.515 206 F N 1.382 121.367 119.950 0.058 0.000 2.540 206 F HA 0.425 4.951 4.527 -0.001 0.000 0.317 206 F C -0.035 175.827 175.800 0.103 0.000 1.104 206 F CA -0.539 57.525 58.000 0.107 0.000 0.913 206 F CB 1.251 40.298 39.000 0.079 0.000 1.170 206 F HN 0.443 nan 8.300 nan 0.000 0.450 207 D N 2.476 123.070 120.400 0.323 0.000 2.454 207 D HA 0.324 4.964 4.640 -0.001 0.000 0.247 207 D C 0.526 177.019 176.300 0.321 0.000 1.129 207 D CA -0.224 53.944 54.000 0.279 0.000 0.877 207 D CB 1.737 42.664 40.800 0.213 0.000 1.082 207 D HN 0.272 nan 8.370 nan 0.000 0.537 208 V N 3.526 123.565 119.914 0.210 0.000 2.270 208 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 208 V C 1.726 177.827 176.094 0.012 0.000 1.043 208 V CA 1.498 63.851 62.300 0.088 0.000 1.014 208 V CB -0.357 31.467 31.823 0.001 0.000 0.645 208 V HN 0.515 nan 8.190 nan 0.000 0.447 209 D N -0.858 119.613 120.400 0.119 0.000 2.126 209 D HA -0.276 4.363 4.640 -0.001 0.000 0.190 209 D C 1.695 178.082 176.300 0.145 0.000 1.001 209 D CA 2.001 56.096 54.000 0.158 0.000 0.841 209 D CB -0.443 40.485 40.800 0.212 0.000 0.949 209 D HN 0.678 nan 8.370 nan 0.000 0.446 210 W N 1.083 122.407 121.300 0.040 0.000 2.358 210 W HA -0.153 4.506 4.660 -0.001 0.000 0.303 210 W C 2.151 178.676 176.519 0.011 0.000 1.208 210 W CA 0.935 58.304 57.345 0.040 0.000 1.274 210 W CB -0.469 29.035 29.460 0.074 0.000 1.138 210 W HN 0.007 nan 8.180 nan 0.000 0.515 211 L N 0.590 121.904 121.223 0.152 0.000 1.989 211 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 211 L C 2.333 179.122 176.870 -0.134 0.000 1.071 211 L CA 2.302 57.109 54.840 -0.056 0.000 0.749 211 L CB -1.403 40.784 42.059 0.213 0.000 0.890 211 L HN -0.030 nan 8.230 nan 0.000 0.431 212 V N -0.223 119.602 119.914 -0.148 0.000 2.453 212 V HA -0.341 3.778 4.120 -0.001 0.000 0.252 212 V C 2.553 178.589 176.094 -0.097 0.000 1.068 212 V CA 2.139 64.326 62.300 -0.187 0.000 1.070 212 V CB -0.814 30.720 31.823 -0.482 0.000 0.664 212 V HN 0.479 nan 8.190 nan 0.000 0.461 213 K N -0.460 119.837 120.400 -0.172 0.000 2.365 213 K HA -0.112 4.207 4.320 -0.001 0.000 0.199 213 K C 2.112 178.547 176.600 -0.274 0.000 1.045 213 K CA 0.663 56.842 56.287 -0.180 0.000 0.962 213 K CB -0.068 32.328 32.500 -0.173 0.000 0.759 213 K HN 0.455 nan 8.250 nan 0.000 0.469 214 Q N -0.410 119.127 119.800 -0.438 0.000 2.378 214 Q HA -0.026 4.314 4.340 -0.001 0.000 0.205 214 Q C 0.040 175.814 176.000 -0.376 0.000 0.954 214 Q CA 0.815 56.287 55.803 -0.551 0.000 0.901 214 Q CB -0.101 28.069 28.738 -0.948 0.000 0.981 214 Q HN 0.296 nan 8.270 nan 0.000 0.483 215 Y N 1.427 121.573 120.300 -0.257 0.000 2.336 215 Y HA 0.164 4.713 4.550 -0.001 0.000 0.331 215 Y C -1.735 174.093 175.900 -0.121 0.000 1.211 215 Y CA -2.400 55.624 58.100 -0.126 0.000 1.346 215 Y CB -0.007 38.425 38.460 -0.046 0.000 1.271 215 Y HN -0.038 nan 8.280 nan 0.000 0.538 216 P HA 0.033 nan 4.420 nan 0.000 0.269 216 P C -2.075 175.148 177.300 -0.127 0.000 1.209 216 P CA -1.007 62.012 63.100 -0.135 0.000 0.776 216 P CB 0.477 31.992 31.700 -0.308 0.000 0.876 217 P HA -0.270 nan 4.420 nan 0.000 0.218 217 P C 1.404 178.643 177.300 -0.102 0.000 1.154 217 P CA 1.706 64.753 63.100 -0.088 0.000 0.872 217 P CB -0.296 31.352 31.700 -0.087 0.000 0.790 218 E N -1.202 118.863 120.200 -0.225 0.000 2.265 218 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 218 E C 1.005 177.580 176.600 -0.042 0.000 0.996 218 E CA 1.242 57.513 56.400 -0.215 0.000 0.832 218 E CB -0.899 28.587 29.700 -0.358 0.000 0.756 218 E HN 0.271 nan 8.360 nan 0.000 0.491 219 F N 0.878 120.857 119.950 0.049 0.000 2.695 219 F HA 0.356 4.883 4.527 -0.001 0.000 0.303 219 F C 1.969 177.772 175.800 0.005 0.000 1.091 219 F CA -0.698 57.342 58.000 0.067 0.000 1.300 219 F CB -0.103 38.990 39.000 0.155 0.000 1.071 219 F HN -0.113 nan 8.300 nan 0.000 0.578 220 R N 0.523 121.097 120.500 0.124 0.000 2.285 220 R HA -0.045 4.294 4.340 -0.001 0.000 0.213 220 R C 1.161 177.440 176.300 -0.035 0.000 1.068 220 R CA 0.856 56.958 56.100 0.004 0.000 1.004 220 R CB -0.049 30.258 30.300 0.011 0.000 0.873 220 R HN 0.239 nan 8.270 nan 0.000 0.467 221 K N -0.088 120.322 120.400 0.016 0.000 2.413 221 K HA 0.122 4.441 4.320 -0.001 0.000 0.204 221 K C -0.187 176.416 176.600 0.005 0.000 1.041 221 K CA -0.257 56.036 56.287 0.010 0.000 1.082 221 K CB 0.743 33.261 32.500 0.030 0.000 0.871 221 K HN -0.132 nan 8.250 nan 0.000 0.535 222 K N 2.073 122.481 120.400 0.012 0.000 2.414 222 K HA 0.101 4.420 4.320 -0.001 0.000 0.272 222 K C -2.564 174.011 176.600 -0.042 0.000 0.993 222 K CA -1.934 54.355 56.287 0.003 0.000 0.964 222 K CB -0.347 32.164 32.500 0.019 0.000 0.925 222 K HN -0.089 nan 8.250 nan 0.000 0.487 223 P HA 0.155 nan 4.420 nan 0.000 0.268 223 P C -0.376 176.922 177.300 -0.003 0.000 1.205 223 P CA 0.270 63.369 63.100 -0.003 0.000 0.771 223 P CB 0.401 32.120 31.700 0.030 0.000 0.858 224 I N 2.833 123.380 120.570 -0.038 0.000 2.466 224 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 224 I C -0.550 175.559 176.117 -0.013 0.000 1.026 224 I CA -1.002 60.272 61.300 -0.044 0.000 1.078 224 I CB 1.923 39.819 38.000 -0.174 0.000 1.249 224 I HN 0.140 nan 8.210 nan 0.000 0.429 225 L N 7.669 128.904 121.223 0.020 0.000 2.296 225 L HA 0.545 4.884 4.340 -0.001 0.000 0.286 225 L C -1.079 175.720 176.870 -0.117 0.000 1.023 225 L CA -0.121 54.695 54.840 -0.039 0.000 0.812 225 L CB 1.049 43.120 42.059 0.020 0.000 1.223 225 L HN 0.437 nan 8.230 nan 0.000 0.421 226 L N 6.359 127.480 121.223 -0.171 0.000 2.257 226 L HA 0.474 4.813 4.340 -0.001 0.000 0.290 226 L C -0.650 176.075 176.870 -0.242 0.000 1.044 226 L CA -0.849 53.850 54.840 -0.235 0.000 0.810 226 L CB 1.416 43.163 42.059 -0.520 0.000 1.193 226 L HN 0.336 nan 8.230 nan 0.000 0.425 227 V N 3.748 123.510 119.914 -0.254 0.000 2.350 227 V HA 0.405 4.525 4.120 -0.001 0.000 0.276 227 V C 0.038 176.034 176.094 -0.163 0.000 1.028 227 V CA -0.514 61.533 62.300 -0.422 0.000 0.860 227 V CB 0.749 31.963 31.823 -1.015 0.000 0.990 227 V HN 0.784 nan 8.190 nan 0.000 0.453 228 H N 2.613 121.492 119.070 -0.319 0.000 2.943 228 H HA 0.634 5.189 4.556 -0.001 0.000 0.323 228 H C 0.174 175.420 175.328 -0.136 0.000 1.296 228 H CA -0.540 55.476 56.048 -0.053 0.000 1.155 228 H CB 2.389 32.173 29.762 0.037 0.000 1.882 228 H HN 0.516 nan 8.280 nan 0.000 0.553 229 G N 0.265 109.161 108.800 0.160 0.000 3.735 229 G HA2 0.091 4.050 3.960 -0.001 0.000 0.283 229 G HA3 0.091 4.050 3.960 -0.001 0.000 0.283 229 G C -0.661 174.416 174.900 0.295 0.000 1.007 229 G CA -0.272 44.916 45.100 0.146 0.000 0.821 229 G HN 0.505 nan 8.290 nan 0.000 0.505 230 D N 1.370 122.091 120.400 0.536 0.000 2.399 230 D HA 0.301 4.940 4.640 -0.001 0.000 0.241 230 D C 0.396 176.859 176.300 0.272 0.000 1.133 230 D CA 0.672 54.897 54.000 0.374 0.000 0.890 230 D CB 1.426 42.406 40.800 0.299 0.000 1.201 230 D HN 0.155 nan 8.370 nan 0.000 0.432 231 K N 1.581 122.088 120.400 0.179 0.000 2.350 231 K HA 0.521 4.841 4.320 -0.001 0.000 0.241 231 K C 0.688 177.342 176.600 0.089 0.000 0.994 231 K CA -0.797 55.561 56.287 0.118 0.000 0.839 231 K CB 2.469 35.019 32.500 0.083 0.000 1.244 231 K HN 0.350 nan 8.250 nan 0.000 0.443 232 R N 0.607 121.140 120.500 0.056 0.000 3.883 232 R HA -0.326 4.013 4.340 -0.001 0.000 0.407 232 R C 1.403 177.728 176.300 0.042 0.000 0.242 232 R CA 2.043 58.164 56.100 0.036 0.000 1.306 232 R CB -1.242 29.076 30.300 0.031 0.000 0.973 232 R HN 0.783 nan 8.270 nan 0.000 0.574 233 E N 0.885 121.112 120.200 0.046 0.000 2.047 233 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 233 E C 2.150 178.800 176.600 0.083 0.000 0.987 233 E CA 1.227 57.659 56.400 0.052 0.000 0.799 233 E CB -0.212 29.512 29.700 0.040 0.000 0.752 233 E HN 0.573 nan 8.360 nan 0.000 0.449 234 A N 2.257 125.129 122.820 0.087 0.000 1.917 234 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 234 A C 2.149 179.812 177.584 0.131 0.000 1.182 234 A CA 2.087 54.192 52.037 0.113 0.000 0.633 234 A CB -0.563 18.504 19.000 0.111 0.000 0.819 234 A HN 0.151 nan 8.150 nan 0.000 0.448 235 K N -0.405 120.065 120.400 0.116 0.000 2.009 235 K HA -0.147 4.173 4.320 -0.001 0.000 0.210 235 K C 2.182 178.839 176.600 0.095 0.000 1.049 235 K CA 1.522 57.877 56.287 0.113 0.000 0.929 235 K CB -0.419 32.151 32.500 0.116 0.000 0.714 235 K HN 0.365 nan 8.250 nan 0.000 0.440 236 A N 0.387 123.239 122.820 0.054 0.000 1.908 236 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 236 A C 2.003 179.643 177.584 0.093 0.000 1.181 236 A CA 2.148 54.208 52.037 0.039 0.000 0.627 236 A CB -1.025 17.991 19.000 0.027 0.000 0.818 236 A HN 0.672 nan 8.150 nan 0.000 0.445 237 H N -0.962 118.128 119.070 0.033 0.000 2.353 237 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 237 H C 1.782 177.127 175.328 0.029 0.000 1.090 237 H CA 1.744 57.813 56.048 0.034 0.000 1.327 237 H CB -0.183 29.599 29.762 0.033 0.000 1.383 237 H HN 0.327 nan 8.280 nan 0.000 0.508 238 L N -0.056 121.185 121.223 0.030 0.000 2.017 238 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 238 L C 2.196 178.993 176.870 -0.122 0.000 1.073 238 L CA 1.882 56.664 54.840 -0.097 0.000 0.745 238 L CB -0.920 41.011 42.059 -0.213 0.000 0.894 238 L HN 0.446 nan 8.230 nan 0.000 0.432 239 H N -0.714 118.267 119.070 -0.148 0.000 2.290 239 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 239 H C 2.078 177.351 175.328 -0.092 0.000 1.087 239 H CA 1.430 57.414 56.048 -0.107 0.000 1.291 239 H CB -0.076 29.648 29.762 -0.062 0.000 1.369 239 H HN 0.525 nan 8.280 nan 0.000 0.492 240 A N 1.100 123.935 122.820 0.025 0.000 1.948 240 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 240 A C 2.325 179.860 177.584 -0.082 0.000 1.177 240 A CA 1.782 53.793 52.037 -0.042 0.000 0.636 240 A CB -0.635 18.322 19.000 -0.072 0.000 0.815 240 A HN 0.489 nan 8.150 nan 0.000 0.449 241 Q N -1.253 118.462 119.800 -0.142 0.000 2.084 241 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 241 Q C 2.356 178.385 176.000 0.048 0.000 0.978 241 Q CA 1.422 57.177 55.803 -0.080 0.000 0.844 241 Q CB -0.274 28.394 28.738 -0.117 0.000 0.898 241 Q HN 0.702 nan 8.270 nan 0.000 0.426 242 A N 0.586 123.403 122.820 -0.005 0.000 2.067 242 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 242 A C 1.888 179.527 177.584 0.091 0.000 1.156 242 A CA 0.532 52.602 52.037 0.056 0.000 0.683 242 A CB -0.159 18.772 19.000 -0.115 0.000 0.808 242 A HN 0.082 nan 8.150 nan 0.000 0.455 243 K N 0.105 120.512 120.400 0.013 0.000 2.089 243 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 243 K C -0.849 175.716 176.600 -0.058 0.000 1.048 243 K CA 1.869 58.148 56.287 -0.013 0.000 0.926 243 K CB -1.178 31.313 32.500 -0.016 0.000 0.714 243 K HN 0.350 nan 8.250 nan 0.000 0.448 244 P HA -0.105 nan 4.420 nan 0.000 0.225 244 P C -0.473 176.561 177.300 -0.442 0.000 1.148 244 P CA 1.068 63.955 63.100 -0.355 0.000 0.779 244 P CB -0.001 31.349 31.700 -0.583 0.000 0.780 245 Y N -0.491 119.779 120.300 -0.049 0.000 2.587 245 Y HA 0.232 4.781 4.550 -0.001 0.000 0.328 245 Y C 1.487 177.352 175.900 -0.058 0.000 0.980 245 Y CA -0.534 57.533 58.100 -0.055 0.000 1.272 245 Y CB 0.417 38.837 38.460 -0.067 0.000 1.094 245 Y HN -0.126 nan 8.280 nan 0.000 0.503 246 E N 1.705 121.937 120.200 0.054 0.000 2.204 246 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 246 E C 1.482 178.095 176.600 0.021 0.000 0.990 246 E CA 1.103 57.516 56.400 0.021 0.000 0.821 246 E CB 0.161 29.862 29.700 0.002 0.000 0.750 246 E HN 0.727 nan 8.360 nan 0.000 0.477 247 N N 0.803 119.521 118.700 0.031 0.000 2.521 247 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 247 N C 0.431 175.927 175.510 -0.022 0.000 1.146 247 N CA 0.421 53.472 53.050 0.001 0.000 0.893 247 N CB 0.104 38.584 38.487 -0.011 0.000 0.975 247 N HN 0.128 nan 8.380 nan 0.000 0.451 248 I N 1.190 121.749 120.570 -0.018 0.000 2.315 248 I HA 0.140 4.309 4.170 -0.001 0.000 0.291 248 I C -0.017 176.059 176.117 -0.070 0.000 1.006 248 I CA -0.400 60.864 61.300 -0.061 0.000 1.265 248 I CB 1.476 39.427 38.000 -0.082 0.000 1.387 248 I HN -0.079 nan 8.210 nan 0.000 0.475 249 S N 6.308 121.964 115.700 -0.074 0.000 2.681 249 S HA 0.776 5.246 4.470 -0.001 0.000 0.299 249 S C -0.523 173.997 174.600 -0.134 0.000 1.113 249 S CA -0.615 57.536 58.200 -0.083 0.000 1.013 249 S CB 1.922 65.102 63.200 -0.032 0.000 1.076 249 S HN 0.277 nan 8.310 nan 0.000 0.534 250 L N 0.889 122.027 121.223 -0.142 0.000 2.370 250 L HA 0.645 4.985 4.340 -0.001 0.000 0.266 250 L C -0.804 176.035 176.870 -0.051 0.000 1.002 250 L CA -0.416 54.340 54.840 -0.141 0.000 0.818 250 L CB 1.853 43.745 42.059 -0.278 0.000 1.325 250 L HN 0.749 nan 8.230 nan 0.000 0.418 251 C N 2.441 121.697 119.300 -0.073 0.000 2.383 251 C HA 0.376 4.836 4.460 -0.001 0.000 0.330 251 C C -0.323 174.465 174.990 -0.338 0.000 1.168 251 C CA -0.574 58.355 59.018 -0.148 0.000 1.374 251 C CB 0.759 28.370 27.740 -0.214 0.000 2.014 251 C HN 0.889 nan 8.230 nan 0.000 0.439 252 Q N 4.513 124.134 119.800 -0.297 0.000 2.337 252 Q HA 0.520 4.859 4.340 -0.001 0.000 0.255 252 Q C 0.212 176.030 176.000 -0.303 0.000 0.997 252 Q CA -0.078 55.411 55.803 -0.523 0.000 0.925 252 Q CB 1.180 29.810 28.738 -0.181 0.000 1.212 252 Q HN 0.948 nan 8.270 nan 0.000 0.436 253 A N 5.037 127.628 122.820 -0.382 0.000 2.440 253 A HA 0.145 4.465 4.320 -0.001 0.000 0.251 253 A C -0.099 177.458 177.584 -0.045 0.000 1.089 253 A CA -0.383 51.528 52.037 -0.209 0.000 0.779 253 A CB 0.185 18.878 19.000 -0.512 0.000 1.022 253 A HN 0.798 nan 8.150 nan 0.000 0.492 254 K N 2.764 123.197 120.400 0.054 0.000 2.379 254 K HA 0.348 4.668 4.320 -0.001 0.000 0.284 254 K C -1.324 175.371 176.600 0.158 0.000 1.044 254 K CA 0.087 56.424 56.287 0.084 0.000 0.974 254 K CB 0.345 32.880 32.500 0.059 0.000 0.962 254 K HN 0.516 nan 8.250 nan 0.000 0.474 255 L N 4.075 125.365 121.223 0.111 0.000 2.445 255 L HA 0.168 4.508 4.340 -0.001 0.000 0.252 255 L C -0.337 176.545 176.870 0.020 0.000 1.105 255 L CA -0.483 54.411 54.840 0.091 0.000 0.943 255 L CB 1.012 43.150 42.059 0.132 0.000 1.277 255 L HN 0.703 nan 8.230 nan 0.000 0.465 256 D N 2.281 122.674 120.400 -0.012 0.000 2.325 256 D HA 0.273 4.913 4.640 -0.001 0.000 0.225 256 D C 0.328 176.606 176.300 -0.037 0.000 1.096 256 D CA 0.598 54.583 54.000 -0.025 0.000 0.844 256 D CB 0.627 41.410 40.800 -0.029 0.000 0.925 256 D HN 0.328 nan 8.370 nan 0.000 0.513 257 I N 0.756 121.303 120.570 -0.037 0.000 2.466 257 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 257 I C 0.180 176.293 176.117 -0.007 0.000 1.026 257 I CA -1.119 60.166 61.300 -0.024 0.000 1.078 257 I CB 2.021 39.999 38.000 -0.036 0.000 1.249 257 I HN -0.193 nan 8.210 nan 0.000 0.429 258 A N 4.869 127.686 122.820 -0.005 0.000 2.483 258 A HA 0.372 4.691 4.320 -0.001 0.000 0.238 258 A C 0.257 177.883 177.584 0.070 0.000 1.070 258 A CA 0.439 52.415 52.037 -0.102 0.000 0.770 258 A CB -0.392 18.498 19.000 -0.183 0.000 1.008 258 A HN 0.830 nan 8.150 nan 0.000 0.497 259 F N -0.942 119.018 119.950 0.016 0.000 2.794 259 F HA -0.205 4.321 4.527 -0.001 0.000 0.335 259 F C 1.277 177.074 175.800 -0.006 0.000 0.653 259 F CA 0.777 58.783 58.000 0.011 0.000 1.266 259 F CB -1.777 37.220 39.000 -0.006 0.000 1.666 259 F HN 0.930 nan 8.300 nan 0.000 0.314 260 G N 0.372 109.233 108.800 0.102 0.000 2.539 260 G HA2 0.547 4.506 3.960 -0.001 0.000 0.258 260 G HA3 0.547 4.506 3.960 -0.001 0.000 0.258 260 G C 0.026 174.980 174.900 0.091 0.000 1.202 260 G CA 0.417 45.554 45.100 0.062 0.000 0.851 260 G HN 0.437 nan 8.290 nan 0.000 0.556 261 T N -2.463 112.140 114.554 0.082 0.000 2.896 261 T HA 0.379 4.729 4.350 -0.001 0.000 0.297 261 T C -0.610 174.269 174.700 0.299 0.000 1.108 261 T CA -0.834 61.360 62.100 0.156 0.000 1.004 261 T CB 1.872 70.691 68.868 -0.080 0.000 1.159 261 T HN 0.603 nan 8.240 nan 0.000 0.499 262 H N 1.341 120.604 119.070 0.323 0.000 2.969 262 H HA 0.197 4.752 4.556 -0.001 0.000 0.269 262 H C 0.292 175.832 175.328 0.354 0.000 1.223 262 H CA 0.108 56.365 56.048 0.348 0.000 1.400 262 H CB 0.017 29.886 29.762 0.178 0.000 1.500 262 H HN 0.885 nan 8.280 nan 0.000 0.486 263 H N 3.280 122.304 119.070 -0.077 0.000 2.582 263 H HA 0.047 4.603 4.556 -0.001 0.000 0.269 263 H C -0.028 175.255 175.328 -0.076 0.000 0.962 263 H CA 0.087 56.075 56.048 -0.100 0.000 1.230 263 H CB 0.884 30.535 29.762 -0.185 0.000 1.445 263 H HN 0.473 nan 8.280 nan 0.000 0.528 264 T N 2.476 116.923 114.554 -0.177 0.000 2.903 264 T HA -0.078 4.272 4.350 -0.001 0.000 0.299 264 T C -0.063 174.604 174.700 -0.055 0.000 1.041 264 T CA 0.734 62.762 62.100 -0.119 0.000 1.138 264 T CB 0.245 69.118 68.868 0.008 0.000 1.040 264 T HN 0.224 nan 8.240 nan 0.000 0.524 265 K N 3.374 123.697 120.400 -0.128 0.000 2.507 265 K HA 0.606 4.926 4.320 -0.001 0.000 0.253 265 K C -0.391 176.168 176.600 -0.067 0.000 0.969 265 K CA -0.215 55.947 56.287 -0.208 0.000 0.908 265 K CB 1.496 33.604 32.500 -0.654 0.000 1.127 265 K HN 0.566 nan 8.250 nan 0.000 0.437 266 M N 3.178 122.917 119.600 0.231 0.000 2.413 266 M HA 0.486 4.965 4.480 -0.001 0.000 0.287 266 M C -1.922 174.594 176.300 0.360 0.000 1.186 266 M CA -0.560 54.895 55.300 0.258 0.000 0.927 266 M CB 1.783 34.327 32.600 -0.094 0.000 1.715 266 M HN 0.515 nan 8.290 nan 0.000 0.478 267 M N 5.575 125.335 119.600 0.267 0.000 2.243 267 M HA 0.488 4.967 4.480 -0.001 0.000 0.324 267 M C -1.530 174.795 176.300 0.042 0.000 1.031 267 M CA -0.637 54.762 55.300 0.166 0.000 0.949 267 M CB 1.658 34.316 32.600 0.097 0.000 1.615 267 M HN 0.581 nan 8.290 nan 0.000 0.430 268 L N 5.123 126.291 121.223 -0.091 0.000 2.282 268 L HA 0.584 4.923 4.340 -0.001 0.000 0.288 268 L C -0.891 175.837 176.870 -0.238 0.000 1.033 268 L CA -0.527 54.173 54.840 -0.233 0.000 0.807 268 L CB 0.986 42.719 42.059 -0.542 0.000 1.209 268 L HN 0.648 nan 8.230 nan 0.000 0.423 269 L N 5.174 126.312 121.223 -0.142 0.000 2.345 269 L HA 0.399 4.738 4.340 -0.001 0.000 0.274 269 L C -0.676 175.938 176.870 -0.426 0.000 0.999 269 L CA -0.537 54.158 54.840 -0.242 0.000 0.849 269 L CB 1.796 43.669 42.059 -0.309 0.000 1.220 269 L HN 0.410 nan 8.230 nan 0.000 0.422 270 L N 4.277 125.450 121.223 -0.082 0.000 2.265 270 L HA 0.483 4.822 4.340 -0.001 0.000 0.288 270 L C -0.834 175.957 176.870 -0.131 0.000 1.058 270 L CA 0.250 55.036 54.840 -0.090 0.000 0.809 270 L CB 0.201 42.306 42.059 0.078 0.000 1.179 270 L HN 0.212 nan 8.230 nan 0.000 0.429 271 Y N 2.247 122.586 120.300 0.064 0.000 2.631 271 Y HA 0.389 4.938 4.550 -0.001 0.000 0.328 271 Y C 1.367 177.294 175.900 0.045 0.000 1.118 271 Y CA -1.043 57.067 58.100 0.017 0.000 1.206 271 Y CB 0.786 39.261 38.460 0.024 0.000 1.337 271 Y HN 0.628 nan 8.280 nan 0.000 0.515 272 E N 0.136 120.460 120.200 0.207 0.000 2.110 272 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 272 E C 0.932 177.624 176.600 0.152 0.000 0.988 272 E CA 1.759 58.240 56.400 0.136 0.000 0.804 272 E CB 0.092 29.843 29.700 0.086 0.000 0.745 272 E HN 0.668 nan 8.360 nan 0.000 0.458 273 E N -0.330 119.976 120.200 0.177 0.000 2.371 273 E HA 0.097 4.447 4.350 -0.001 0.000 0.194 273 E C 0.717 177.453 176.600 0.227 0.000 1.012 273 E CA 0.639 57.129 56.400 0.151 0.000 0.860 273 E CB 0.692 30.439 29.700 0.078 0.000 0.811 273 E HN 0.285 nan 8.360 nan 0.000 0.502 274 G N -0.611 108.393 108.800 0.341 0.000 2.441 274 G HA2 0.246 4.206 3.960 -0.001 0.000 0.222 274 G HA3 0.246 4.206 3.960 -0.001 0.000 0.222 274 G C -2.009 173.061 174.900 0.283 0.000 1.254 274 G CA -0.601 44.748 45.100 0.415 0.000 0.959 274 G HN 0.061 nan 8.290 nan 0.000 0.474 275 L N 0.295 121.619 121.223 0.169 0.000 2.401 275 L HA 0.939 5.279 4.340 -0.001 0.000 0.266 275 L C -0.185 176.688 176.870 0.006 0.000 0.991 275 L CA -0.728 54.060 54.840 -0.087 0.000 0.818 275 L CB 2.131 44.023 42.059 -0.277 0.000 1.321 275 L HN 0.824 nan 8.230 nan 0.000 0.413 276 R N 3.122 123.528 120.500 -0.156 0.000 2.686 276 R HA 0.831 5.170 4.340 -0.001 0.000 0.286 276 R C -1.862 174.429 176.300 -0.015 0.000 0.969 276 R CA -0.693 55.348 56.100 -0.098 0.000 0.898 276 R CB 2.049 32.352 30.300 0.004 0.000 1.183 276 R HN 0.552 nan 8.270 nan 0.000 0.456 277 V N 4.449 124.390 119.914 0.045 0.000 2.459 277 V HA 0.433 4.553 4.120 -0.001 0.000 0.295 277 V C -0.570 175.589 176.094 0.108 0.000 1.029 277 V CA -0.741 61.664 62.300 0.176 0.000 0.874 277 V CB 1.840 33.940 31.823 0.462 0.000 0.985 277 V HN 0.480 nan 8.190 nan 0.000 0.438 278 V N 6.347 126.359 119.914 0.164 0.000 2.444 278 V HA 0.538 4.658 4.120 -0.001 0.000 0.294 278 V C -0.336 175.993 176.094 0.392 0.000 1.022 278 V CA -0.379 62.046 62.300 0.208 0.000 0.850 278 V CB 1.686 33.573 31.823 0.107 0.000 0.992 278 V HN 0.691 nan 8.190 nan 0.000 0.426 279 I N 5.940 126.841 120.570 0.552 0.000 2.389 279 I HA 0.645 4.814 4.170 -0.001 0.000 0.288 279 I C 0.011 176.460 176.117 0.553 0.000 0.999 279 I CA -0.245 61.361 61.300 0.510 0.000 1.129 279 I CB 1.300 39.574 38.000 0.457 0.000 1.288 279 I HN 0.984 nan 8.210 nan 0.000 0.444 280 H N 1.611 120.832 119.070 0.252 0.000 3.161 280 H HA 0.557 5.112 4.556 -0.001 0.000 0.285 280 H C 0.005 175.413 175.328 0.133 0.000 1.588 280 H CA -0.306 55.871 56.048 0.214 0.000 1.218 280 H CB 1.373 31.235 29.762 0.168 0.000 1.841 280 H HN 0.328 nan 8.280 nan 0.000 0.623 281 T N -2.307 112.244 114.554 -0.005 0.000 3.058 281 T HA 0.330 4.679 4.350 -0.001 0.000 0.278 281 T C -0.172 174.516 174.700 -0.019 0.000 0.974 281 T CA -0.158 61.915 62.100 -0.045 0.000 0.893 281 T CB -0.201 68.711 68.868 0.072 0.000 1.138 281 T HN 0.396 nan 8.240 nan 0.000 0.529 282 S N 2.909 118.542 115.700 -0.111 0.000 2.499 282 S HA 0.431 4.900 4.470 -0.001 0.000 0.279 282 S C 0.146 174.730 174.600 -0.027 0.000 1.219 282 S CA -0.825 57.253 58.200 -0.203 0.000 1.062 282 S CB 0.671 63.367 63.200 -0.840 0.000 0.978 282 S HN 0.377 nan 8.310 nan 0.000 0.489 283 N N 1.709 120.365 118.700 -0.074 0.000 2.381 283 N HA 0.072 4.811 4.740 -0.001 0.000 0.241 283 N C -0.301 175.311 175.510 0.171 0.000 1.279 283 N CA 0.140 53.182 53.050 -0.012 0.000 0.896 283 N CB 0.400 38.841 38.487 -0.076 0.000 1.118 283 N HN 0.508 nan 8.380 nan 0.000 0.438 284 L N 2.867 124.147 121.223 0.096 0.000 2.648 284 L HA 0.352 4.692 4.340 -0.001 0.000 0.238 284 L C 0.308 177.242 176.870 0.106 0.000 1.316 284 L CA -0.145 54.884 54.840 0.315 0.000 1.241 284 L CB -0.868 41.360 42.059 0.283 0.000 1.499 284 L HN 0.344 nan 8.230 nan 0.000 0.411 285 I N -5.081 115.356 120.570 -0.222 0.000 2.969 285 I HA 0.313 4.482 4.170 -0.001 0.000 0.307 285 I C 1.079 176.608 176.117 -0.979 0.000 1.149 285 I CA -0.880 60.088 61.300 -0.554 0.000 1.008 285 I CB 1.829 39.697 38.000 -0.220 0.000 1.232 285 I HN 0.116 nan 8.210 nan 0.000 0.435 286 H N 3.613 121.945 119.070 -1.229 0.000 2.353 286 H HA -0.086 4.470 4.556 -0.001 0.000 0.300 286 H C 1.803 176.943 175.328 -0.313 0.000 1.090 286 H CA 2.584 58.022 56.048 -1.016 0.000 1.327 286 H CB 0.431 29.799 29.762 -0.656 0.000 1.383 286 H HN 0.860 nan 8.280 nan 0.000 0.508 287 A N 0.769 123.474 122.820 -0.191 0.000 1.940 287 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 287 A C 2.057 179.573 177.584 -0.113 0.000 1.176 287 A CA 1.897 53.890 52.037 -0.074 0.000 0.631 287 A CB -0.499 18.486 19.000 -0.024 0.000 0.814 287 A HN 0.460 nan 8.150 nan 0.000 0.446 288 D N -2.209 118.087 120.400 -0.174 0.000 2.310 288 D HA -0.085 4.555 4.640 -0.001 0.000 0.212 288 D C 0.683 176.843 176.300 -0.234 0.000 0.965 288 D CA 0.847 54.693 54.000 -0.258 0.000 0.879 288 D CB -0.121 40.472 40.800 -0.345 0.000 0.921 288 D HN 0.745 nan 8.370 nan 0.000 0.510 289 W N -1.311 119.908 121.300 -0.136 0.000 2.966 289 W HA 0.232 4.892 4.660 -0.001 0.000 0.406 289 W C 1.513 178.074 176.519 0.071 0.000 1.027 289 W CA -0.446 56.913 57.345 0.023 0.000 1.930 289 W CB -0.035 29.509 29.460 0.140 0.000 1.144 289 W HN 0.025 nan 8.180 nan 0.000 0.626 290 H N 0.174 119.239 119.070 -0.008 0.000 2.332 290 H HA 0.192 4.748 4.556 -0.001 0.000 0.316 290 H C 1.177 176.495 175.328 -0.017 0.000 1.069 290 H CA 1.576 57.579 56.048 -0.075 0.000 1.484 290 H CB 0.315 29.942 29.762 -0.224 0.000 1.496 290 H HN -0.005 nan 8.280 nan 0.000 0.623 291 Q N 0.339 120.031 119.800 -0.180 0.000 2.115 291 Q HA 0.246 4.586 4.340 -0.001 0.000 0.249 291 Q C -0.659 175.252 176.000 -0.148 0.000 0.830 291 Q CA -0.175 55.493 55.803 -0.225 0.000 1.104 291 Q CB 1.460 30.032 28.738 -0.277 0.000 1.207 291 Q HN 0.219 nan 8.270 nan 0.000 0.464 292 K N 0.746 121.067 120.400 -0.130 0.000 2.118 292 K HA 0.394 4.714 4.320 -0.001 0.000 0.254 292 K C -0.326 176.192 176.600 -0.137 0.000 0.961 292 K CA -0.501 55.689 56.287 -0.161 0.000 0.876 292 K CB 1.674 34.068 32.500 -0.178 0.000 1.077 292 K HN -0.158 nan 8.250 nan 0.000 0.440 293 T N 3.487 117.940 114.554 -0.169 0.000 2.727 293 T HA 0.127 4.476 4.350 -0.001 0.000 0.295 293 T C -0.283 174.362 174.700 -0.091 0.000 0.915 293 T CA -0.344 61.698 62.100 -0.098 0.000 1.066 293 T CB 0.336 69.183 68.868 -0.036 0.000 0.891 293 T HN 0.268 nan 8.240 nan 0.000 0.516 294 Q N 1.518 121.282 119.800 -0.059 0.000 2.433 294 Q HA 0.655 4.995 4.340 -0.001 0.000 0.279 294 Q C -0.143 175.865 176.000 0.014 0.000 1.105 294 Q CA -0.932 54.844 55.803 -0.045 0.000 0.815 294 Q CB 2.743 31.363 28.738 -0.197 0.000 1.403 294 Q HN 0.752 nan 8.270 nan 0.000 0.435 295 G N 0.782 109.649 108.800 0.111 0.000 2.452 295 G HA2 0.722 4.682 3.960 -0.001 0.000 0.324 295 G HA3 0.722 4.682 3.960 -0.001 0.000 0.324 295 G C -0.871 174.168 174.900 0.232 0.000 1.214 295 G CA -0.397 44.810 45.100 0.179 0.000 0.947 295 G HN 0.398 nan 8.290 nan 0.000 0.478 296 I N 0.594 121.273 120.570 0.182 0.000 2.509 296 I HA 0.424 4.594 4.170 -0.001 0.000 0.293 296 I C -1.165 175.285 176.117 0.555 0.000 1.020 296 I CA -0.723 60.785 61.300 0.346 0.000 1.088 296 I CB 2.635 40.775 38.000 0.233 0.000 1.267 296 I HN 0.590 nan 8.210 nan 0.000 0.430 297 W N 7.717 129.294 121.300 0.462 0.000 2.475 297 W HA 0.635 5.295 4.660 -0.001 0.000 0.317 297 W C -1.821 174.916 176.519 0.363 0.000 1.046 297 W CA -0.707 56.940 57.345 0.503 0.000 1.215 297 W CB 1.018 30.781 29.460 0.506 0.000 1.335 297 W HN 0.246 nan 8.180 nan 0.000 0.471 298 L N 7.337 128.246 121.223 -0.524 0.000 2.276 298 L HA 0.244 4.584 4.340 -0.001 0.000 0.286 298 L C 0.901 177.043 176.870 -1.213 0.000 1.024 298 L CA -0.696 53.784 54.840 -0.601 0.000 0.826 298 L CB 1.083 43.041 42.059 -0.169 0.000 1.211 298 L HN 0.656 nan 8.230 nan 0.000 0.422 299 S N 4.714 119.596 115.700 -1.364 0.000 2.580 299 S HA 0.296 4.766 4.470 -0.001 0.000 0.266 299 S C -2.331 171.847 174.600 -0.704 0.000 1.354 299 S CA -0.912 56.590 58.200 -1.164 0.000 1.008 299 S CB 0.428 63.180 63.200 -0.747 0.000 0.898 299 S HN 0.330 nan 8.310 nan 0.000 0.555 300 P HA 0.162 nan 4.420 nan 0.000 0.270 300 P C -0.435 176.506 177.300 -0.598 0.000 1.223 300 P CA -0.616 62.194 63.100 -0.483 0.000 0.785 300 P CB 0.181 31.680 31.700 -0.335 0.000 0.923 301 L N 3.089 124.129 121.223 -0.304 0.000 2.530 301 L HA 0.098 4.437 4.340 -0.001 0.000 0.273 301 L C -0.926 175.908 176.870 -0.060 0.000 1.141 301 L CA 0.276 55.034 54.840 -0.136 0.000 0.905 301 L CB -1.295 40.746 42.059 -0.029 0.000 1.202 301 L HN 0.161 nan 8.230 nan 0.000 0.473 302 Y N 7.196 127.562 120.300 0.111 0.000 2.327 302 Y HA 0.460 5.009 4.550 -0.001 0.000 0.336 302 Y C -1.940 174.101 175.900 0.234 0.000 1.035 302 Y CA -2.923 55.264 58.100 0.144 0.000 1.165 302 Y CB 0.235 38.786 38.460 0.152 0.000 1.181 302 Y HN 0.558 nan 8.280 nan 0.000 0.494 303 P HA 0.233 nan 4.420 nan 0.000 0.281 303 P C -0.358 177.025 177.300 0.139 0.000 1.249 303 P CA -0.752 62.479 63.100 0.219 0.000 0.810 303 P CB 1.068 32.844 31.700 0.127 0.000 1.008 304 R N 1.494 121.968 120.500 -0.043 0.000 2.623 304 R HA 0.196 4.536 4.340 -0.001 0.000 0.271 304 R C 0.263 176.482 176.300 -0.136 0.000 1.043 304 R CA -0.144 55.761 56.100 -0.326 0.000 1.083 304 R CB -0.265 29.876 30.300 -0.264 0.000 0.974 304 R HN 0.462 nan 8.270 nan 0.000 0.436 305 I N 3.419 123.906 120.570 -0.138 0.000 2.496 305 I HA 0.095 4.264 4.170 -0.001 0.000 0.285 305 I C 0.841 176.925 176.117 -0.054 0.000 1.080 305 I CA -0.132 61.138 61.300 -0.051 0.000 1.404 305 I CB 1.341 39.332 38.000 -0.015 0.000 1.403 305 I HN 0.728 nan 8.210 nan 0.000 0.539 306 A N 4.203 127.004 122.820 -0.031 0.000 2.577 306 A HA 0.189 4.508 4.320 -0.001 0.000 0.233 306 A C 0.519 178.074 177.584 -0.048 0.000 1.076 306 A CA 0.283 52.300 52.037 -0.033 0.000 0.767 306 A CB -0.278 18.710 19.000 -0.019 0.000 1.017 306 A HN 0.858 nan 8.150 nan 0.000 0.511 307 D N 0.168 120.540 120.400 -0.046 0.000 2.434 307 D HA 0.488 5.128 4.640 -0.001 0.000 0.252 307 D C 1.422 177.675 176.300 -0.078 0.000 1.185 307 D CA 0.587 54.555 54.000 -0.053 0.000 0.886 307 D CB -0.301 40.475 40.800 -0.039 0.000 1.148 307 D HN 2.231 nan 8.370 nan 0.000 0.483 308 G N 1.573 110.315 108.800 -0.096 0.000 2.361 308 G HA2 0.183 4.143 3.960 -0.001 0.000 0.294 308 G HA3 0.183 4.143 3.960 -0.001 0.000 0.294 308 G C 0.744 175.479 174.900 -0.276 0.000 1.004 308 G CA 1.445 46.450 45.100 -0.158 0.000 0.870 308 G HN 1.697 nan 8.290 nan 0.000 0.510 309 T N 0.114 114.549 114.554 -0.198 0.000 2.904 309 T HA 0.608 4.957 4.350 -0.001 0.000 0.290 309 T C 0.418 175.005 174.700 -0.190 0.000 1.018 309 T CA 0.115 62.095 62.100 -0.200 0.000 1.075 309 T CB 0.227 69.069 68.868 -0.043 0.000 0.986 309 T HN 0.625 nan 8.240 nan 0.000 0.523 310 H N 2.091 121.167 119.070 0.011 0.000 2.643 310 H HA 0.564 5.119 4.556 -0.001 0.000 0.259 310 H C -0.736 174.604 175.328 0.020 0.000 1.298 310 H CA -0.726 55.330 56.048 0.013 0.000 1.301 310 H CB 0.396 30.165 29.762 0.011 0.000 1.422 310 H HN 0.453 nan 8.280 nan 0.000 0.521 311 K N 1.387 121.867 120.400 0.134 0.000 2.464 311 K HA 0.158 4.477 4.320 -0.001 0.000 0.253 311 K C 0.775 177.427 176.600 0.086 0.000 0.933 311 K CA -0.454 55.892 56.287 0.098 0.000 0.801 311 K CB 2.296 34.843 32.500 0.079 0.000 1.271 311 K HN 0.516 nan 8.250 nan 0.000 0.430 312 S N 1.092 116.842 115.700 0.083 0.000 2.387 312 S HA -0.010 4.459 4.470 -0.001 0.000 0.226 312 S C 1.323 175.977 174.600 0.089 0.000 1.026 312 S CA 0.856 59.109 58.200 0.089 0.000 0.972 312 S CB -0.330 62.922 63.200 0.087 0.000 0.814 312 S HN 1.040 nan 8.310 nan 0.000 0.477 313 G N 0.881 109.726 108.800 0.074 0.000 2.198 313 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 313 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 313 G C -0.205 174.725 174.900 0.050 0.000 1.025 313 G CA 0.446 45.582 45.100 0.060 0.000 0.769 313 G HN 0.748 nan 8.290 nan 0.000 0.507 314 E N 0.620 120.861 120.200 0.068 0.000 2.242 314 E HA 0.667 5.016 4.350 -0.001 0.000 0.275 314 E C 0.647 177.284 176.600 0.061 0.000 1.002 314 E CA 0.055 56.505 56.400 0.083 0.000 0.841 314 E CB 1.072 30.846 29.700 0.124 0.000 1.109 314 E HN 0.533 nan 8.360 nan 0.000 0.394 315 S N 3.714 119.444 115.700 0.050 0.000 2.672 315 S HA 0.434 4.903 4.470 -0.001 0.000 0.276 315 S C -1.667 172.878 174.600 -0.092 0.000 1.207 315 S CA -1.083 57.111 58.200 -0.010 0.000 1.002 315 S CB 1.018 64.206 63.200 -0.020 0.000 0.998 315 S HN 0.490 nan 8.310 nan 0.000 0.542 316 P HA -0.040 nan 4.420 nan 0.000 0.223 316 P C 1.196 178.215 177.300 -0.468 0.000 1.144 316 P CA 1.322 64.274 63.100 -0.247 0.000 0.783 316 P CB -0.598 31.012 31.700 -0.149 0.000 0.771 317 T N -5.863 108.399 114.554 -0.487 0.000 3.107 317 T HA 0.046 4.395 4.350 -0.001 0.000 0.249 317 T C 0.531 175.040 174.700 -0.319 0.000 1.096 317 T CA 0.012 61.661 62.100 -0.752 0.000 1.012 317 T CB -1.142 66.979 68.868 -1.245 0.000 0.977 317 T HN 0.229 nan 8.240 nan 0.000 0.527 318 H N -1.673 117.371 119.070 -0.044 0.000 3.022 318 H HA -0.187 4.369 4.556 -0.001 0.000 0.258 318 H C 0.645 175.998 175.328 0.041 0.000 1.212 318 H CA 0.438 56.499 56.048 0.021 0.000 1.126 318 H CB -2.338 27.447 29.762 0.038 0.000 1.267 318 H HN 0.422 nan 8.280 nan 0.000 0.345 319 F N 1.777 121.713 119.950 -0.023 0.000 2.120 319 F HA -0.248 4.278 4.527 -0.001 0.000 0.300 319 F C 2.430 178.235 175.800 0.009 0.000 1.095 319 F CA 2.368 60.350 58.000 -0.029 0.000 1.249 319 F CB -0.059 38.908 39.000 -0.055 0.000 0.995 319 F HN 0.202 nan 8.300 nan 0.000 0.480 320 K N 0.213 120.740 120.400 0.212 0.000 1.985 320 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 320 K C 2.272 178.879 176.600 0.013 0.000 1.047 320 K CA 1.348 57.696 56.287 0.102 0.000 0.932 320 K CB -0.548 31.996 32.500 0.073 0.000 0.716 320 K HN 0.271 nan 8.250 nan 0.000 0.439 321 A N 1.282 124.125 122.820 0.038 0.000 1.940 321 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 321 A C 1.704 179.283 177.584 -0.007 0.000 1.176 321 A CA 2.012 54.057 52.037 0.013 0.000 0.631 321 A CB -0.881 18.124 19.000 0.007 0.000 0.814 321 A HN 0.582 nan 8.150 nan 0.000 0.446 322 N N -0.717 117.962 118.700 -0.036 0.000 2.188 322 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 322 N C 1.639 177.116 175.510 -0.056 0.000 1.018 322 N CA 1.162 54.172 53.050 -0.067 0.000 0.858 322 N CB -0.172 38.247 38.487 -0.113 0.000 0.989 322 N HN 0.425 nan 8.380 nan 0.000 0.426 323 L N 1.274 122.385 121.223 -0.186 0.000 2.072 323 L HA 0.049 4.388 4.340 -0.001 0.000 0.205 323 L C 1.816 178.727 176.870 0.068 0.000 1.079 323 L CA 1.206 55.963 54.840 -0.138 0.000 0.752 323 L CB -0.327 41.570 42.059 -0.270 0.000 0.906 323 L HN 0.129 nan 8.230 nan 0.000 0.436 324 I N -0.761 119.822 120.570 0.021 0.000 2.163 324 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 324 I C 2.373 178.570 176.117 0.133 0.000 1.085 324 I CA 1.571 62.895 61.300 0.039 0.000 1.347 324 I CB -0.441 37.507 38.000 -0.087 0.000 1.044 324 I HN 0.248 nan 8.210 nan 0.000 0.408 325 S N -0.135 115.660 115.700 0.159 0.000 2.356 325 S HA -0.256 4.213 4.470 -0.001 0.000 0.223 325 S C 1.924 176.776 174.600 0.419 0.000 1.032 325 S CA 1.414 59.768 58.200 0.256 0.000 1.005 325 S CB -0.595 62.728 63.200 0.206 0.000 0.867 325 S HN 0.459 nan 8.310 nan 0.000 0.449 326 Y N 2.371 122.888 120.300 0.362 0.000 2.081 326 Y HA -0.178 4.371 4.550 -0.001 0.000 0.280 326 Y C 1.924 178.026 175.900 0.336 0.000 1.163 326 Y CA 1.497 59.804 58.100 0.344 0.000 1.135 326 Y CB -0.494 38.112 38.460 0.243 0.000 0.970 326 Y HN 0.137 nan 8.280 nan 0.000 0.498 327 L N -0.969 120.419 121.223 0.274 0.000 2.141 327 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 327 L C 2.302 179.307 176.870 0.224 0.000 1.094 327 L CA 1.670 56.632 54.840 0.204 0.000 0.763 327 L CB -0.824 41.346 42.059 0.185 0.000 0.908 327 L HN 0.222 nan 8.230 nan 0.000 0.437 328 T N -0.041 114.635 114.554 0.203 0.000 2.833 328 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 328 T C 1.887 176.698 174.700 0.184 0.000 1.054 328 T CA 1.186 63.398 62.100 0.186 0.000 1.135 328 T CB -0.131 68.843 68.868 0.177 0.000 0.869 328 T HN 0.442 nan 8.240 nan 0.000 0.466 329 A N -0.024 122.888 122.820 0.155 0.000 2.172 329 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 329 A C 1.685 179.310 177.584 0.069 0.000 1.154 329 A CA 0.801 52.870 52.037 0.054 0.000 0.701 329 A CB -0.742 18.161 19.000 -0.163 0.000 0.789 329 A HN 0.555 nan 8.150 nan 0.000 0.465 330 Y N -0.803 119.507 120.300 0.018 0.000 2.457 330 Y HA -0.007 4.543 4.550 -0.001 0.000 0.292 330 Y C 1.175 177.104 175.900 0.049 0.000 1.125 330 Y CA 0.565 58.701 58.100 0.061 0.000 1.254 330 Y CB -0.577 37.894 38.460 0.019 0.000 1.012 330 Y HN 0.498 nan 8.280 nan 0.000 0.555 331 N N -0.336 118.487 118.700 0.206 0.000 2.727 331 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 331 N C -0.736 174.845 175.510 0.119 0.000 1.048 331 N CA -0.025 53.106 53.050 0.135 0.000 0.714 331 N CB -0.721 37.825 38.487 0.098 0.000 0.959 331 N HN 0.268 nan 8.380 nan 0.000 0.544 332 A N 0.087 122.985 122.820 0.130 0.000 2.318 332 A HA 0.546 4.865 4.320 -0.001 0.000 0.317 332 A C -1.223 176.401 177.584 0.066 0.000 1.159 332 A CA -1.343 50.745 52.037 0.084 0.000 0.799 332 A CB 1.138 20.180 19.000 0.069 0.000 1.194 332 A HN 0.024 nan 8.150 nan 0.000 0.479 333 P HA -0.224 nan 4.420 nan 0.000 0.215 333 P C 1.627 178.959 177.300 0.054 0.000 1.157 333 P CA 2.261 65.391 63.100 0.049 0.000 0.874 333 P CB -0.034 31.688 31.700 0.037 0.000 0.790 334 S N -0.569 115.160 115.700 0.049 0.000 2.442 334 S HA -0.090 4.379 4.470 -0.001 0.000 0.236 334 S C 2.016 176.710 174.600 0.156 0.000 1.007 334 S CA 0.897 59.142 58.200 0.075 0.000 0.965 334 S CB -1.460 61.767 63.200 0.045 0.000 0.773 334 S HN 0.109 nan 8.310 nan 0.000 0.504 335 L N -0.104 121.187 121.223 0.113 0.000 2.446 335 L HA 0.240 4.580 4.340 -0.001 0.000 0.219 335 L C 2.609 179.597 176.870 0.197 0.000 1.116 335 L CA 0.517 55.460 54.840 0.172 0.000 0.844 335 L CB -0.242 41.820 42.059 0.006 0.000 0.970 335 L HN 0.221 nan 8.230 nan 0.000 0.457 336 K N 1.343 121.823 120.400 0.132 0.000 2.057 336 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 336 K C 2.148 178.808 176.600 0.101 0.000 1.050 336 K CA 1.948 58.306 56.287 0.120 0.000 0.935 336 K CB -0.326 32.230 32.500 0.092 0.000 0.715 336 K HN 0.264 nan 8.250 nan 0.000 0.439 337 E N -0.400 119.832 120.200 0.053 0.000 2.130 337 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 337 E C 1.992 178.526 176.600 -0.111 0.000 0.998 337 E CA 1.880 58.246 56.400 -0.056 0.000 0.806 337 E CB -1.265 28.352 29.700 -0.140 0.000 0.738 337 E HN 0.633 nan 8.360 nan 0.000 0.459 338 W N -0.456 120.876 121.300 0.054 0.000 2.467 338 W HA 0.191 4.850 4.660 -0.001 0.000 0.275 338 W C 2.252 178.811 176.519 0.067 0.000 1.239 338 W CA 0.717 58.101 57.345 0.065 0.000 1.266 338 W CB -0.046 29.469 29.460 0.091 0.000 1.112 338 W HN 0.221 nan 8.180 nan 0.000 0.576 339 I N 0.083 120.802 120.570 0.248 0.000 2.252 339 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 339 I C 1.866 178.074 176.117 0.151 0.000 1.102 339 I CA 1.337 62.731 61.300 0.156 0.000 1.385 339 I CB -0.396 37.693 38.000 0.149 0.000 1.064 339 I HN -0.146 nan 8.210 nan 0.000 0.414 340 D N 0.323 120.829 120.400 0.176 0.000 2.144 340 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 340 D C 2.350 178.743 176.300 0.154 0.000 0.984 340 D CA 1.070 55.184 54.000 0.190 0.000 0.834 340 D CB -0.284 40.576 40.800 0.101 0.000 0.955 340 D HN 0.152 nan 8.370 nan 0.000 0.465 341 V N 1.062 121.026 119.914 0.084 0.000 2.343 341 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 341 V C 2.469 178.701 176.094 0.230 0.000 1.051 341 V CA 1.111 63.473 62.300 0.103 0.000 1.036 341 V CB -0.292 31.489 31.823 -0.071 0.000 0.654 341 V HN 0.162 nan 8.190 nan 0.000 0.451 342 I N -1.209 119.466 120.570 0.176 0.000 2.202 342 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 342 I C 2.530 178.735 176.117 0.146 0.000 1.091 342 I CA 1.244 62.626 61.300 0.136 0.000 1.368 342 I CB -0.643 37.401 38.000 0.073 0.000 1.058 342 I HN 0.331 nan 8.210 nan 0.000 0.410 343 H N 1.417 120.568 119.070 0.136 0.000 2.362 343 H HA -0.238 4.317 4.556 -0.001 0.000 0.294 343 H C 2.320 177.707 175.328 0.097 0.000 1.113 343 H CA 2.205 58.314 56.048 0.101 0.000 1.253 343 H CB -0.297 29.512 29.762 0.079 0.000 1.363 343 H HN 0.372 nan 8.280 nan 0.000 0.494 344 K N 1.034 121.586 120.400 0.253 0.000 2.486 344 K HA -0.012 4.307 4.320 -0.001 0.000 0.194 344 K C 0.341 176.950 176.600 0.016 0.000 1.033 344 K CA 0.645 57.005 56.287 0.121 0.000 1.004 344 K CB -0.356 32.188 32.500 0.074 0.000 0.798 344 K HN 0.418 nan 8.250 nan 0.000 0.495 345 H N -0.920 118.195 119.070 0.075 0.000 2.595 345 H HA 0.473 5.028 4.556 -0.001 0.000 0.346 345 H C -1.165 174.179 175.328 0.027 0.000 1.181 345 H CA -1.113 54.976 56.048 0.067 0.000 1.242 345 H CB 1.650 31.470 29.762 0.097 0.000 1.652 345 H HN 0.233 nan 8.280 nan 0.000 0.548 346 D N 1.476 121.965 120.400 0.148 0.000 2.412 346 D HA 0.122 4.761 4.640 -0.001 0.000 0.224 346 D C -0.432 175.870 176.300 0.003 0.000 1.093 346 D CA -0.289 53.758 54.000 0.078 0.000 0.850 346 D CB 0.608 41.466 40.800 0.097 0.000 1.046 346 D HN 0.287 nan 8.370 nan 0.000 0.507 347 L N 3.018 124.141 121.223 -0.167 0.000 2.741 347 L HA 0.099 4.438 4.340 -0.001 0.000 0.237 347 L C 2.101 178.933 176.870 -0.063 0.000 1.178 347 L CA 0.111 54.674 54.840 -0.462 0.000 0.973 347 L CB -0.153 41.562 42.059 -0.573 0.000 1.255 347 L HN 0.404 nan 8.230 nan 0.000 0.498 348 S N -1.572 114.151 115.700 0.038 0.000 2.423 348 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 348 S C 1.499 176.142 174.600 0.071 0.000 1.014 348 S CA 0.666 58.897 58.200 0.053 0.000 0.965 348 S CB -0.133 63.099 63.200 0.054 0.000 0.785 348 S HN 0.375 nan 8.310 nan 0.000 0.495 349 E N 1.858 122.137 120.200 0.131 0.000 2.511 349 E HA 0.074 4.424 4.350 -0.001 0.000 0.196 349 E C -0.030 176.639 176.600 0.116 0.000 1.066 349 E CA 0.237 56.707 56.400 0.115 0.000 0.871 349 E CB -0.557 29.213 29.700 0.116 0.000 0.863 349 E HN 0.513 nan 8.360 nan 0.000 0.520 350 T N 3.146 117.774 114.554 0.123 0.000 2.853 350 T HA 0.040 4.389 4.350 -0.001 0.000 0.298 350 T C 0.993 175.671 174.700 -0.036 0.000 0.978 350 T CA -0.147 61.983 62.100 0.051 0.000 1.152 350 T CB 0.242 69.047 68.868 -0.106 0.000 0.914 350 T HN 0.208 nan 8.240 nan 0.000 0.539 351 N N 1.200 119.896 118.700 -0.006 0.000 2.200 351 N HA 0.129 4.868 4.740 -0.001 0.000 0.224 351 N C -0.061 175.393 175.510 -0.092 0.000 1.179 351 N CA -0.426 52.606 53.050 -0.030 0.000 0.877 351 N CB 0.021 38.554 38.487 0.077 0.000 1.072 351 N HN 0.467 nan 8.380 nan 0.000 0.519 352 V N -2.907 116.861 119.914 -0.244 0.000 2.919 352 V HA 0.653 4.772 4.120 -0.001 0.000 0.316 352 V C -0.919 174.976 176.094 -0.332 0.000 1.077 352 V CA -1.222 60.860 62.300 -0.363 0.000 0.977 352 V CB 1.070 32.408 31.823 -0.808 0.000 1.039 352 V HN -0.024 nan 8.190 nan 0.000 0.441 353 Y N 1.895 122.110 120.300 -0.142 0.000 2.323 353 Y HA 0.638 5.187 4.550 -0.001 0.000 0.331 353 Y C 0.065 175.926 175.900 -0.065 0.000 1.092 353 Y CA -0.525 57.542 58.100 -0.055 0.000 1.150 353 Y CB 1.751 40.159 38.460 -0.086 0.000 1.200 353 Y HN 0.669 nan 8.280 nan 0.000 0.472 354 L N 5.179 126.446 121.223 0.075 0.000 2.319 354 L HA 0.342 4.681 4.340 -0.001 0.000 0.280 354 L C -0.724 176.127 176.870 -0.032 0.000 1.099 354 L CA 0.114 54.898 54.840 -0.094 0.000 0.828 354 L CB -0.022 41.803 42.059 -0.391 0.000 1.150 354 L HN 0.435 nan 8.230 nan 0.000 0.442 355 I N 5.678 126.230 120.570 -0.030 0.000 2.428 355 I HA 0.355 4.525 4.170 -0.001 0.000 0.279 355 I C 0.537 176.662 176.117 0.013 0.000 1.040 355 I CA -0.337 60.972 61.300 0.016 0.000 1.171 355 I CB 0.971 38.999 38.000 0.047 0.000 1.312 355 I HN 0.677 nan 8.210 nan 0.000 0.470 356 G N 3.628 112.512 108.800 0.139 0.000 2.389 356 G HA2 0.551 4.511 3.960 -0.001 0.000 0.317 356 G HA3 0.551 4.511 3.960 -0.001 0.000 0.317 356 G C -0.619 174.472 174.900 0.319 0.000 1.137 356 G CA -0.250 44.982 45.100 0.220 0.000 0.870 356 G HN 0.495 nan 8.290 nan 0.000 0.496 357 S N -0.448 115.329 115.700 0.128 0.000 2.472 357 S HA 0.751 5.221 4.470 -0.001 0.000 0.303 357 S C -0.152 174.342 174.600 -0.177 0.000 1.099 357 S CA -0.499 57.710 58.200 0.015 0.000 1.077 357 S CB 1.887 65.046 63.200 -0.068 0.000 1.031 357 S HN 0.748 nan 8.310 nan 0.000 0.487 358 T N 2.871 117.098 114.554 -0.545 0.000 2.909 358 T HA 0.585 4.934 4.350 -0.001 0.000 0.299 358 T C -3.075 171.276 174.700 -0.582 0.000 1.073 358 T CA -2.237 59.353 62.100 -0.850 0.000 0.999 358 T CB 1.291 69.417 68.868 -1.236 0.000 1.098 358 T HN 0.172 nan 8.240 nan 0.000 0.477 359 P HA 0.543 nan 4.420 nan 0.000 0.271 359 P C -0.029 177.145 177.300 -0.210 0.000 1.220 359 P CA 0.486 63.363 63.100 -0.372 0.000 0.768 359 P CB 0.764 32.205 31.700 -0.430 0.000 0.848 360 G N 2.363 111.049 108.800 -0.189 0.000 2.333 360 G HA2 0.264 4.224 3.960 -0.001 0.000 0.288 360 G HA3 0.264 4.224 3.960 -0.001 0.000 0.288 360 G C -1.749 172.732 174.900 -0.699 0.000 1.286 360 G CA -0.897 43.915 45.100 -0.481 0.000 0.865 360 G HN 0.396 nan 8.290 nan 0.000 0.506 361 R N -0.426 119.500 120.500 -0.957 0.000 2.439 361 R HA 0.587 4.927 4.340 -0.001 0.000 0.310 361 R C -1.530 174.232 176.300 -0.896 0.000 0.955 361 R CA -0.464 55.225 56.100 -0.684 0.000 0.853 361 R CB 1.501 31.607 30.300 -0.324 0.000 1.171 361 R HN 0.272 nan 8.270 nan 0.000 0.449 362 F N 1.655 121.613 119.950 0.013 0.000 2.449 362 F HA 0.395 4.921 4.527 -0.001 0.000 0.342 362 F C 0.483 176.248 175.800 -0.058 0.000 1.127 362 F CA -0.701 57.305 58.000 0.011 0.000 0.975 362 F CB 1.655 40.703 39.000 0.081 0.000 1.146 362 F HN 0.224 nan 8.300 nan 0.000 0.444 363 Q N 0.979 120.828 119.800 0.081 0.000 2.378 363 Q HA 0.691 5.030 4.340 -0.001 0.000 0.276 363 Q C 0.695 176.702 176.000 0.012 0.000 1.083 363 Q CA -0.495 55.313 55.803 0.008 0.000 0.856 363 Q CB 2.340 31.072 28.738 -0.010 0.000 1.383 363 Q HN 0.877 nan 8.270 nan 0.000 0.458 364 G N 0.824 109.612 108.800 -0.020 0.000 2.596 364 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.295 364 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.295 364 G C 0.870 175.753 174.900 -0.028 0.000 1.240 364 G CA 0.645 45.734 45.100 -0.019 0.000 0.985 364 G HN 0.858 nan 8.290 nan 0.000 0.555 365 S N -0.665 115.021 115.700 -0.022 0.000 2.399 365 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 365 S C 2.103 176.666 174.600 -0.061 0.000 1.022 365 S CA 1.988 60.164 58.200 -0.041 0.000 0.983 365 S CB -0.281 62.898 63.200 -0.035 0.000 0.803 365 S HN 0.736 nan 8.310 nan 0.000 0.480 366 Q N 0.824 120.615 119.800 -0.016 0.000 2.291 366 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 366 Q C 2.163 178.130 176.000 -0.055 0.000 0.976 366 Q CA 0.795 56.596 55.803 -0.003 0.000 0.875 366 Q CB -0.149 28.710 28.738 0.201 0.000 0.927 366 Q HN 0.532 nan 8.270 nan 0.000 0.450 367 K N 0.770 121.145 120.400 -0.041 0.000 2.209 367 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 367 K C 0.504 176.998 176.600 -0.177 0.000 1.048 367 K CA 1.072 57.295 56.287 -0.107 0.000 0.940 367 K CB 0.223 32.596 32.500 -0.211 0.000 0.729 367 K HN 0.177 nan 8.250 nan 0.000 0.451 368 D N 0.321 120.625 120.400 -0.161 0.000 2.340 368 D HA -0.022 4.617 4.640 -0.001 0.000 0.220 368 D C 1.005 177.136 176.300 -0.282 0.000 1.039 368 D CA 0.232 54.155 54.000 -0.129 0.000 0.866 368 D CB 0.106 40.845 40.800 -0.101 0.000 0.913 368 D HN 0.147 nan 8.370 nan 0.000 0.523 369 N N -0.323 118.057 118.700 -0.534 0.000 2.376 369 N HA -0.026 4.714 4.740 -0.001 0.000 0.177 369 N C 0.061 174.867 175.510 -1.172 0.000 1.024 369 N CA 0.585 52.997 53.050 -1.062 0.000 0.893 369 N CB 0.358 37.872 38.487 -1.622 0.000 0.980 369 N HN 0.276 nan 8.380 nan 0.000 0.439 370 W N -0.806 120.355 121.300 -0.232 0.000 3.032 370 W HA 0.595 5.255 4.660 -0.001 0.000 0.341 370 W C 1.006 177.513 176.519 -0.019 0.000 1.202 370 W CA -0.803 56.436 57.345 -0.177 0.000 1.132 370 W CB 0.135 29.380 29.460 -0.359 0.000 1.465 370 W HN 0.091 nan 8.180 nan 0.000 0.576 371 G N 0.920 109.914 108.800 0.324 0.000 2.594 371 G HA2 -0.477 3.482 3.960 -0.001 0.000 0.297 371 G HA3 -0.477 3.482 3.960 -0.001 0.000 0.297 371 G C 0.584 175.804 174.900 0.533 0.000 1.273 371 G CA 1.464 46.809 45.100 0.409 0.000 0.974 371 G HN 1.267 nan 8.290 nan 0.000 0.552 372 H N -1.427 118.010 119.070 0.611 0.000 2.462 372 H HA 0.326 4.881 4.556 -0.001 0.000 0.292 372 H C 2.284 177.607 175.328 -0.008 0.000 1.049 372 H CA 1.676 57.865 56.048 0.235 0.000 1.334 372 H CB -0.246 29.512 29.762 -0.007 0.000 1.404 372 H HN 0.358 nan 8.280 nan 0.000 0.544 373 F N 0.902 120.643 119.950 -0.347 0.000 2.293 373 F HA 0.013 4.539 4.527 -0.001 0.000 0.300 373 F C 2.671 178.375 175.800 -0.160 0.000 1.086 373 F CA 1.056 58.909 58.000 -0.246 0.000 1.375 373 F CB -0.055 38.792 39.000 -0.254 0.000 1.045 373 F HN 0.151 nan 8.300 nan 0.000 0.516 374 R N 0.756 121.281 120.500 0.041 0.000 2.066 374 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 374 R C 2.043 178.289 176.300 -0.089 0.000 1.131 374 R CA 1.437 57.510 56.100 -0.045 0.000 0.955 374 R CB -1.071 29.209 30.300 -0.032 0.000 0.851 374 R HN 0.284 nan 8.270 nan 0.000 0.432 375 L N 1.128 122.308 121.223 -0.071 0.000 1.989 375 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 375 L C 2.220 178.903 176.870 -0.312 0.000 1.071 375 L CA 2.217 56.930 54.840 -0.212 0.000 0.749 375 L CB -0.782 41.144 42.059 -0.223 0.000 0.890 375 L HN 0.303 nan 8.230 nan 0.000 0.431 376 K N -0.460 119.767 120.400 -0.288 0.000 2.034 376 K HA -0.320 4.000 4.320 -0.001 0.000 0.214 376 K C 2.305 178.757 176.600 -0.247 0.000 1.051 376 K CA 2.182 58.285 56.287 -0.306 0.000 0.931 376 K CB -0.220 32.066 32.500 -0.356 0.000 0.715 376 K HN 0.197 nan 8.250 nan 0.000 0.446 377 K N 0.978 121.269 120.400 -0.182 0.000 2.063 377 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 377 K C 1.912 178.391 176.600 -0.202 0.000 1.048 377 K CA 1.526 57.719 56.287 -0.156 0.000 0.928 377 K CB -0.308 32.128 32.500 -0.107 0.000 0.713 377 K HN 0.239 nan 8.250 nan 0.000 0.442 378 L N 0.114 121.201 121.223 -0.227 0.000 2.141 378 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 378 L C 2.289 178.973 176.870 -0.310 0.000 1.094 378 L CA 0.809 55.490 54.840 -0.264 0.000 0.763 378 L CB -0.300 41.535 42.059 -0.373 0.000 0.908 378 L HN 0.169 nan 8.230 nan 0.000 0.437 379 L N -0.299 120.713 121.223 -0.351 0.000 2.072 379 L HA -0.189 4.150 4.340 -0.001 0.000 0.205 379 L C 2.710 179.425 176.870 -0.258 0.000 1.079 379 L CA 1.087 55.717 54.840 -0.350 0.000 0.752 379 L CB -0.492 41.310 42.059 -0.428 0.000 0.906 379 L HN 0.266 nan 8.230 nan 0.000 0.436 380 K N 0.422 120.676 120.400 -0.244 0.000 2.009 380 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 380 K C 1.520 177.974 176.600 -0.244 0.000 1.049 380 K CA 2.205 58.366 56.287 -0.210 0.000 0.929 380 K CB -0.021 32.369 32.500 -0.183 0.000 0.714 380 K HN 0.215 nan 8.250 nan 0.000 0.440 381 D N -0.791 119.406 120.400 -0.337 0.000 2.234 381 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 381 D C 1.181 177.073 176.300 -0.680 0.000 0.962 381 D CA 1.015 54.687 54.000 -0.547 0.000 0.855 381 D CB 0.173 40.511 40.800 -0.768 0.000 0.951 381 D HN 0.398 nan 8.370 nan 0.000 0.500 382 H N -1.490 117.472 119.070 -0.180 0.000 3.398 382 H HA 0.551 5.107 4.556 -0.001 0.000 0.260 382 H C -0.066 175.181 175.328 -0.135 0.000 1.189 382 H CA -0.090 55.865 56.048 -0.156 0.000 1.145 382 H CB 0.945 30.562 29.762 -0.241 0.000 1.599 382 H HN -0.030 nan 8.280 nan 0.000 0.615 383 A N 1.410 124.183 122.820 -0.078 0.000 2.356 383 A HA 0.614 4.934 4.320 -0.001 0.000 0.323 383 A C 0.100 177.621 177.584 -0.106 0.000 1.119 383 A CA -0.517 51.473 52.037 -0.078 0.000 0.790 383 A CB 1.307 20.261 19.000 -0.077 0.000 1.273 383 A HN 0.185 nan 8.150 nan 0.000 0.452 384 S N 0.730 116.363 115.700 -0.111 0.000 2.537 384 S HA 0.691 5.160 4.470 -0.001 0.000 0.301 384 S C -0.011 174.484 174.600 -0.175 0.000 1.092 384 S CA -0.357 57.767 58.200 -0.126 0.000 1.048 384 S CB 1.246 64.384 63.200 -0.103 0.000 1.053 384 S HN 1.061 nan 8.310 nan 0.000 0.501 385 S N 3.743 119.339 115.700 -0.173 0.000 2.576 385 S HA 0.488 4.957 4.470 -0.001 0.000 0.276 385 S C 0.405 174.865 174.600 -0.232 0.000 1.339 385 S CA -0.867 57.201 58.200 -0.220 0.000 1.039 385 S CB 0.180 63.276 63.200 -0.173 0.000 0.902 385 S HN 0.885 nan 8.310 nan 0.000 0.516 386 M N -0.385 119.019 119.600 -0.328 0.000 2.706 386 M HA 0.667 5.146 4.480 -0.001 0.000 0.304 386 M C -3.203 172.996 176.300 -0.169 0.000 1.217 386 M CA -2.618 52.528 55.300 -0.255 0.000 0.922 386 M CB -0.782 31.604 32.600 -0.357 0.000 1.637 386 M HN 0.181 nan 8.290 nan 0.000 0.492 387 P HA 0.374 nan 4.420 nan 0.000 0.271 387 P C -0.876 176.440 177.300 0.026 0.000 1.216 387 P CA 0.332 63.416 63.100 -0.026 0.000 0.776 387 P CB 0.211 31.911 31.700 -0.000 0.000 0.881 388 N N 0.057 118.778 118.700 0.035 0.000 2.901 388 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 388 N C 0.991 176.598 175.510 0.160 0.000 1.044 388 N CA 0.843 53.955 53.050 0.103 0.000 0.847 388 N CB -1.714 36.863 38.487 0.150 0.000 1.127 388 N HN 0.470 nan 8.380 nan 0.000 0.562 389 A N 0.296 123.108 122.820 -0.014 0.000 1.997 389 A HA -0.251 4.068 4.320 -0.001 0.000 0.221 389 A C 1.897 179.513 177.584 0.054 0.000 1.172 389 A CA 2.171 54.133 52.037 -0.125 0.000 0.645 389 A CB -0.376 18.498 19.000 -0.210 0.000 0.813 389 A HN 0.565 nan 8.150 nan 0.000 0.454 390 E N 0.684 120.915 120.200 0.052 0.000 2.267 390 E HA -0.110 4.239 4.350 -0.001 0.000 0.197 390 E C 1.816 178.473 176.600 0.096 0.000 0.998 390 E CA 1.381 57.814 56.400 0.055 0.000 0.830 390 E CB -0.310 29.409 29.700 0.031 0.000 0.751 390 E HN 0.757 nan 8.360 nan 0.000 0.491 391 S N -1.051 114.741 115.700 0.152 0.000 2.540 391 S HA 0.082 4.551 4.470 -0.001 0.000 0.218 391 S C -0.318 174.345 174.600 0.105 0.000 0.977 391 S CA -0.627 57.641 58.200 0.113 0.000 0.918 391 S CB -0.220 63.016 63.200 0.060 0.000 0.806 391 S HN 0.159 nan 8.310 nan 0.000 0.496 392 W N 4.069 125.309 121.300 -0.100 0.000 2.485 392 W HA 0.429 5.089 4.660 -0.001 0.000 0.315 392 W C -2.769 173.665 176.519 -0.141 0.000 1.304 392 W CA -2.258 54.992 57.345 -0.158 0.000 1.345 392 W CB -0.553 28.818 29.460 -0.149 0.000 1.368 392 W HN 0.084 nan 8.180 nan 0.000 0.497 393 P HA 0.015 nan 4.420 nan 0.000 0.269 393 P C -0.422 176.891 177.300 0.022 0.000 1.217 393 P CA -0.083 63.039 63.100 0.037 0.000 0.783 393 P CB 0.709 32.412 31.700 0.005 0.000 0.898 394 V N 2.327 122.297 119.914 0.092 0.000 2.581 394 V HA 0.407 4.526 4.120 -0.001 0.000 0.303 394 V C -0.120 176.049 176.094 0.126 0.000 1.041 394 V CA -0.480 61.839 62.300 0.031 0.000 0.907 394 V CB 2.156 33.988 31.823 0.015 0.000 0.994 394 V HN 0.183 nan 8.190 nan 0.000 0.442 395 V N 3.005 122.956 119.914 0.061 0.000 2.577 395 V HA 0.812 4.931 4.120 -0.001 0.000 0.303 395 V C 0.311 176.478 176.094 0.122 0.000 1.042 395 V CA -0.355 62.017 62.300 0.120 0.000 0.872 395 V CB 1.849 33.715 31.823 0.071 0.000 0.998 395 V HN 0.979 nan 8.190 nan 0.000 0.423 396 G N 2.949 111.858 108.800 0.182 0.000 2.495 396 G HA2 0.664 4.623 3.960 -0.001 0.000 0.318 396 G HA3 0.664 4.623 3.960 -0.001 0.000 0.318 396 G C -1.341 173.568 174.900 0.016 0.000 1.257 396 G CA -0.374 44.789 45.100 0.105 0.000 0.962 396 G HN 0.488 nan 8.290 nan 0.000 0.483 397 Q N 1.233 120.898 119.800 -0.225 0.000 2.271 397 Q HA 0.616 4.955 4.340 -0.001 0.000 0.268 397 Q C -1.872 173.981 176.000 -0.244 0.000 1.021 397 Q CA -0.676 54.912 55.803 -0.359 0.000 0.802 397 Q CB 2.012 30.549 28.738 -0.334 0.000 1.282 397 Q HN 0.644 nan 8.270 nan 0.000 0.431 398 F N -0.041 119.824 119.950 -0.141 0.000 2.831 398 F HA 0.587 5.114 4.527 -0.001 0.000 0.318 398 F C 0.187 175.967 175.800 -0.032 0.000 1.174 398 F CA -0.399 57.557 58.000 -0.072 0.000 0.918 398 F CB 1.030 40.033 39.000 0.004 0.000 1.364 398 F HN 0.307 nan 8.300 nan 0.000 0.475 399 S N -1.045 114.776 115.700 0.202 0.000 2.733 399 S HA 0.472 4.941 4.470 -0.001 0.000 0.247 399 S C -0.240 174.515 174.600 0.258 0.000 1.043 399 S CA 0.341 58.599 58.200 0.097 0.000 1.066 399 S CB 0.029 63.148 63.200 -0.136 0.000 1.045 399 S HN 0.977 nan 8.310 nan 0.000 0.586 400 S N 0.396 116.255 115.700 0.264 0.000 2.541 400 S HA 0.722 5.191 4.470 -0.001 0.000 0.271 400 S C -1.592 172.952 174.600 -0.094 0.000 1.133 400 S CA -0.432 57.810 58.200 0.071 0.000 0.876 400 S CB 1.832 64.995 63.200 -0.062 0.000 1.105 400 S HN 0.313 nan 8.310 nan 0.000 0.470 401 V N 3.317 123.033 119.914 -0.329 0.000 2.487 401 V HA 0.733 4.852 4.120 -0.001 0.000 0.298 401 V C 1.021 176.880 176.094 -0.392 0.000 1.028 401 V CA -0.342 61.615 62.300 -0.573 0.000 0.860 401 V CB 1.308 32.411 31.823 -1.200 0.000 0.991 401 V HN 1.013 nan 8.190 nan 0.000 0.427 402 G N 2.182 110.777 108.800 -0.342 0.000 2.547 402 G HA2 0.470 4.430 3.960 -0.001 0.000 0.291 402 G HA3 0.470 4.430 3.960 -0.001 0.000 0.291 402 G C 0.180 174.956 174.900 -0.207 0.000 1.211 402 G CA -0.176 44.770 45.100 -0.257 0.000 0.950 402 G HN 0.919 nan 8.290 nan 0.000 0.504 403 S N -0.135 115.469 115.700 -0.160 0.000 2.455 403 S HA 0.206 4.675 4.470 -0.001 0.000 0.278 403 S C 0.870 175.382 174.600 -0.146 0.000 1.216 403 S CA -0.664 57.473 58.200 -0.106 0.000 1.055 403 S CB 0.490 63.649 63.200 -0.068 0.000 0.939 403 S HN 0.425 nan 8.310 nan 0.000 0.494 404 L N 3.679 124.872 121.223 -0.051 0.000 2.607 404 L HA 0.429 4.768 4.340 -0.001 0.000 0.228 404 L C 1.339 178.334 176.870 0.209 0.000 1.123 404 L CA 0.176 55.035 54.840 0.030 0.000 0.890 404 L CB -0.936 41.225 42.059 0.171 0.000 1.103 404 L HN 1.072 nan 8.230 nan 0.000 0.468 405 G N -0.466 108.452 108.800 0.197 0.000 2.479 405 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.686 405 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.686 405 G C 0.324 175.395 174.900 0.285 0.000 1.295 405 G CA -0.357 44.852 45.100 0.182 0.000 0.922 405 G HN -0.021 nan 8.290 nan 0.000 0.582 406 A N -0.416 122.478 122.820 0.123 0.000 2.066 406 A HA 0.442 4.762 4.320 -0.001 0.000 0.218 406 A C 1.088 178.613 177.584 -0.100 0.000 1.157 406 A CA 2.599 54.699 52.037 0.104 0.000 0.670 406 A CB -0.498 18.517 19.000 0.025 0.000 0.804 406 A HN 1.883 nan 8.150 nan 0.000 0.453 407 D N -3.677 116.464 120.400 -0.433 0.000 2.664 407 D HA 0.275 4.915 4.640 -0.001 0.000 0.292 407 D C 0.480 175.912 176.300 -1.447 0.000 1.214 407 D CA -0.046 53.212 54.000 -1.237 0.000 0.932 407 D CB 0.075 40.478 40.800 -0.662 0.000 1.420 407 D HN 0.122 nan 8.370 nan 0.000 0.471 408 E N -0.323 118.871 120.200 -1.678 0.000 2.333 408 E HA -0.197 4.153 4.350 -0.001 0.000 0.198 408 E C 1.073 177.471 176.600 -0.336 0.000 1.007 408 E CA 1.354 57.199 56.400 -0.924 0.000 0.845 408 E CB -0.182 29.310 29.700 -0.347 0.000 0.766 408 E HN 0.363 nan 8.360 nan 0.000 0.507 409 S N 0.048 115.571 115.700 -0.295 0.000 2.527 409 S HA 0.060 4.530 4.470 -0.001 0.000 0.222 409 S C 1.638 176.193 174.600 -0.074 0.000 0.985 409 S CA -0.164 57.949 58.200 -0.145 0.000 0.921 409 S CB 0.188 63.314 63.200 -0.123 0.000 0.772 409 S HN 0.041 nan 8.310 nan 0.000 0.529 410 K N -0.087 120.276 120.400 -0.062 0.000 2.148 410 K HA 0.022 4.341 4.320 -0.001 0.000 0.204 410 K C 1.174 177.889 176.600 0.192 0.000 1.050 410 K CA 1.200 57.518 56.287 0.052 0.000 0.942 410 K CB -0.261 32.276 32.500 0.060 0.000 0.724 410 K HN 0.753 nan 8.250 nan 0.000 0.446 411 W N -1.699 119.585 121.300 -0.027 0.000 5.420 411 W HA 0.067 4.727 4.660 -0.001 0.000 0.158 411 W C 1.438 177.953 176.519 -0.007 0.000 1.406 411 W CA -0.359 56.982 57.345 -0.005 0.000 1.857 411 W CB -0.479 28.984 29.460 0.005 0.000 0.541 411 W HN -0.158 nan 8.180 nan 0.000 1.113 412 L N 1.538 122.900 121.223 0.232 0.000 2.013 412 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 412 L C 1.556 178.365 176.870 -0.101 0.000 1.073 412 L CA 2.832 57.711 54.840 0.065 0.000 0.753 412 L CB -0.760 41.474 42.059 0.293 0.000 0.890 412 L HN 0.305 nan 8.230 nan 0.000 0.432 413 C N -1.427 117.816 119.300 -0.095 0.000 3.038 413 C HA 0.255 4.714 4.460 -0.001 0.000 0.279 413 C C 2.446 177.349 174.990 -0.144 0.000 1.276 413 C CA 0.274 59.221 59.018 -0.119 0.000 1.697 413 C CB -1.022 26.674 27.740 -0.073 0.000 2.032 413 C HN 0.760 nan 8.230 nan 0.000 0.636 414 S N 2.133 117.735 115.700 -0.163 0.000 2.432 414 S HA -0.036 4.433 4.470 -0.001 0.000 0.203 414 S C 1.597 176.063 174.600 -0.223 0.000 0.987 414 S CA 0.814 58.927 58.200 -0.146 0.000 0.908 414 S CB -0.658 62.492 63.200 -0.082 0.000 0.883 414 S HN 0.733 nan 8.310 nan 0.000 0.577 415 E N 0.417 120.428 120.200 -0.315 0.000 2.075 415 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 415 E C 2.031 178.189 176.600 -0.738 0.000 0.969 415 E CA 0.519 56.683 56.400 -0.392 0.000 0.815 415 E CB -0.625 28.981 29.700 -0.156 0.000 0.776 415 E HN 0.464 nan 8.360 nan 0.000 0.457 416 F N 2.427 121.611 119.950 -1.278 0.000 2.084 416 F HA -0.037 4.489 4.527 -0.001 0.000 0.296 416 F C 2.329 177.657 175.800 -0.788 0.000 1.111 416 F CA 1.775 58.953 58.000 -1.370 0.000 1.224 416 F CB -0.045 37.854 39.000 -1.835 0.000 0.991 416 F HN -0.152 nan 8.300 nan 0.000 0.471 417 K N 0.029 120.044 120.400 -0.642 0.000 2.148 417 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 417 K C 2.076 178.413 176.600 -0.438 0.000 1.050 417 K CA 1.320 57.290 56.287 -0.529 0.000 0.942 417 K CB -0.132 32.215 32.500 -0.255 0.000 0.724 417 K HN 0.203 nan 8.250 nan 0.000 0.446 418 E N 0.432 120.396 120.200 -0.394 0.000 2.058 418 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 418 E C 2.068 178.456 176.600 -0.353 0.000 0.997 418 E CA 1.119 57.332 56.400 -0.312 0.000 0.801 418 E CB -0.203 29.338 29.700 -0.265 0.000 0.746 418 E HN 0.201 nan 8.360 nan 0.000 0.450 419 S N 0.487 115.909 115.700 -0.462 0.000 2.356 419 S HA -0.090 4.379 4.470 -0.001 0.000 0.223 419 S C 1.985 176.326 174.600 -0.432 0.000 1.032 419 S CA 1.129 59.059 58.200 -0.452 0.000 1.005 419 S CB -0.139 62.823 63.200 -0.397 0.000 0.867 419 S HN 0.276 nan 8.310 nan 0.000 0.449 420 M N 0.959 120.243 119.600 -0.526 0.000 2.374 420 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 420 M C 1.555 177.832 176.300 -0.038 0.000 1.067 420 M CA 0.949 56.065 55.300 -0.306 0.000 1.103 420 M CB -0.652 31.688 32.600 -0.434 0.000 1.402 420 M HN 0.329 nan 8.290 nan 0.000 0.444 421 L N -2.376 118.768 121.223 -0.131 0.000 2.591 421 L HA 0.263 4.602 4.340 -0.001 0.000 0.228 421 L C 0.538 177.365 176.870 -0.071 0.000 1.133 421 L CA 0.190 54.998 54.840 -0.053 0.000 0.880 421 L CB -1.380 40.632 42.059 -0.079 0.000 1.033 421 L HN -0.196 nan 8.230 nan 0.000 0.450 422 T N 2.638 117.116 114.554 -0.127 0.000 2.888 422 T HA 0.486 4.835 4.350 -0.001 0.000 0.301 422 T C -0.131 174.496 174.700 -0.122 0.000 1.001 422 T CA 0.531 62.541 62.100 -0.150 0.000 1.147 422 T CB 0.405 69.145 68.868 -0.213 0.000 0.931 422 T HN 0.191 nan 8.240 nan 0.000 0.541 423 L N 3.348 124.495 121.223 -0.127 0.000 2.555 423 L HA 0.557 4.896 4.340 -0.001 0.000 0.264 423 L C 0.579 177.363 176.870 -0.142 0.000 0.972 423 L CA -0.609 54.152 54.840 -0.132 0.000 0.876 423 L CB 1.204 43.176 42.059 -0.144 0.000 1.216 423 L HN 0.994 nan 8.230 nan 0.000 0.415 435 V N 4.610 124.545 119.914 0.035 0.000 2.529 435 V HA 0.339 4.458 4.120 -0.001 0.000 0.292 435 V C -2.211 173.928 176.094 0.074 0.000 1.028 435 V CA -0.856 61.475 62.300 0.052 0.000 1.074 435 V CB 0.352 32.194 31.823 0.032 0.000 0.958 435 V HN 0.306 nan 8.190 nan 0.000 0.481 436 P HA 0.293 nan 4.420 nan 0.000 0.276 436 P C -0.875 176.512 177.300 0.144 0.000 1.230 436 P CA -0.387 62.777 63.100 0.108 0.000 0.776 436 P CB 0.696 32.490 31.700 0.156 0.000 0.888 437 L N 4.726 126.022 121.223 0.122 0.000 2.325 437 L HA 0.480 4.819 4.340 -0.001 0.000 0.281 437 L C -1.577 175.389 176.870 0.160 0.000 1.004 437 L CA -0.610 54.331 54.840 0.168 0.000 0.823 437 L CB 0.621 42.730 42.059 0.083 0.000 1.236 437 L HN 0.225 nan 8.230 nan 0.000 0.415 438 Y N 5.643 126.035 120.300 0.153 0.000 2.328 438 Y HA 0.596 5.145 4.550 -0.001 0.000 0.337 438 Y C -0.560 175.408 175.900 0.114 0.000 0.966 438 Y CA -0.532 57.586 58.100 0.030 0.000 1.136 438 Y CB 1.523 39.881 38.460 -0.170 0.000 1.170 438 Y HN 0.408 nan 8.280 nan 0.000 0.470 439 L N 5.503 126.952 121.223 0.377 0.000 2.313 439 L HA 0.562 4.901 4.340 -0.001 0.000 0.283 439 L C -0.619 176.276 176.870 0.042 0.000 1.013 439 L CA -0.610 54.404 54.840 0.290 0.000 0.816 439 L CB 1.451 43.793 42.059 0.471 0.000 1.236 439 L HN 0.529 nan 8.230 nan 0.000 0.419 440 I N 3.670 124.101 120.570 -0.231 0.000 2.321 440 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 440 I C -1.063 174.651 176.117 -0.671 0.000 0.998 440 I CA -0.609 60.499 61.300 -0.320 0.000 1.227 440 I CB 1.090 38.899 38.000 -0.317 0.000 1.368 440 I HN 0.508 nan 8.210 nan 0.000 0.466 441 Y N 8.150 128.091 120.300 -0.597 0.000 2.376 441 Y HA 0.365 4.915 4.550 -0.001 0.000 0.321 441 Y C -2.848 172.996 175.900 -0.094 0.000 1.189 441 Y CA -1.994 55.732 58.100 -0.622 0.000 1.069 441 Y CB 2.285 40.140 38.460 -1.008 0.000 1.292 441 Y HN 0.370 nan 8.280 nan 0.000 0.430 442 P HA 0.058 nan 4.420 nan 0.000 0.263 442 P C -0.594 176.671 177.300 -0.058 0.000 1.195 442 P CA 0.422 63.328 63.100 -0.322 0.000 0.762 442 P CB 0.677 32.068 31.700 -0.514 0.000 0.799 443 S N 2.094 117.785 115.700 -0.014 0.000 2.589 443 S HA 0.031 4.500 4.470 -0.001 0.000 0.265 443 S C 1.453 176.038 174.600 -0.024 0.000 1.342 443 S CA -0.550 57.559 58.200 -0.152 0.000 1.005 443 S CB 0.096 62.999 63.200 -0.494 0.000 0.909 443 S HN 0.184 nan 8.310 nan 0.000 0.555 444 V N 1.275 121.197 119.914 0.013 0.000 2.324 444 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 444 V C 2.829 178.916 176.094 -0.012 0.000 1.060 444 V CA 2.565 64.891 62.300 0.044 0.000 1.042 444 V CB -1.389 30.356 31.823 -0.130 0.000 0.650 444 V HN 1.013 nan 8.190 nan 0.000 0.450 445 E N 0.700 120.860 120.200 -0.066 0.000 2.106 445 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 445 E C 1.916 178.456 176.600 -0.100 0.000 0.984 445 E CA 1.774 58.130 56.400 -0.072 0.000 0.806 445 E CB -0.467 29.189 29.700 -0.074 0.000 0.750 445 E HN 0.738 nan 8.360 nan 0.000 0.458 446 N N -0.761 117.876 118.700 -0.105 0.000 2.061 446 N HA -0.190 4.549 4.740 -0.001 0.000 0.193 446 N C 1.697 177.101 175.510 -0.177 0.000 1.030 446 N CA 1.521 54.511 53.050 -0.101 0.000 0.856 446 N CB -0.005 38.441 38.487 -0.069 0.000 1.023 446 N HN 0.028 nan 8.380 nan 0.000 0.424 447 V N 1.094 120.861 119.914 -0.245 0.000 2.283 447 V HA -0.170 3.950 4.120 -0.001 0.000 0.243 447 V C 2.351 178.204 176.094 -0.403 0.000 1.039 447 V CA 1.341 63.390 62.300 -0.418 0.000 1.016 447 V CB -0.543 30.848 31.823 -0.720 0.000 0.650 447 V HN 0.277 nan 8.190 nan 0.000 0.449 448 R N 0.728 121.019 120.500 -0.349 0.000 2.103 448 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 448 R C 2.060 178.148 176.300 -0.353 0.000 1.142 448 R CA 2.223 58.001 56.100 -0.536 0.000 0.960 448 R CB -0.433 29.676 30.300 -0.318 0.000 0.858 448 R HN 0.680 nan 8.270 nan 0.000 0.439 449 T N -1.472 112.951 114.554 -0.219 0.000 3.188 449 T HA 0.098 4.447 4.350 -0.001 0.000 0.250 449 T C 0.740 175.358 174.700 -0.136 0.000 1.077 449 T CA 0.057 62.064 62.100 -0.154 0.000 0.967 449 T CB 0.008 68.812 68.868 -0.106 0.000 1.006 449 T HN 0.267 nan 8.240 nan 0.000 0.552 450 S N 0.741 116.340 115.700 -0.168 0.000 2.634 450 S HA 0.394 4.864 4.470 -0.001 0.000 0.261 450 S C 1.317 175.864 174.600 -0.089 0.000 1.271 450 S CA -0.882 57.235 58.200 -0.139 0.000 0.985 450 S CB 0.459 63.537 63.200 -0.204 0.000 0.968 450 S HN 0.251 nan 8.310 nan 0.000 0.568 451 L N 0.332 121.513 121.223 -0.069 0.000 2.131 451 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 451 L C 2.556 179.493 176.870 0.111 0.000 1.092 451 L CA 1.584 56.414 54.840 -0.017 0.000 0.759 451 L CB -0.610 41.417 42.059 -0.054 0.000 0.903 451 L HN 0.769 nan 8.230 nan 0.000 0.435 452 E N -0.567 119.646 120.200 0.022 0.000 2.447 452 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 452 E C 1.233 177.772 176.600 -0.101 0.000 1.028 452 E CA 0.342 56.733 56.400 -0.015 0.000 0.876 452 E CB 0.290 29.928 29.700 -0.103 0.000 0.885 452 E HN 0.456 nan 8.360 nan 0.000 0.500 453 G N 1.027 109.792 108.800 -0.058 0.000 2.569 453 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.259 453 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.259 453 G C 0.347 175.067 174.900 -0.300 0.000 1.263 453 G CA 0.254 45.256 45.100 -0.165 0.000 0.928 453 G HN 0.182 nan 8.290 nan 0.000 0.572 454 Y N 1.681 121.883 120.300 -0.163 0.000 2.207 454 Y HA -0.024 4.525 4.550 -0.001 0.000 0.287 454 Y C 0.884 176.425 175.900 -0.599 0.000 1.156 454 Y CA 2.333 60.200 58.100 -0.387 0.000 1.182 454 Y CB -1.715 36.764 38.460 0.032 0.000 0.979 454 Y HN 0.340 nan 8.280 nan 0.000 0.521 455 P HA -0.225 nan 4.420 nan 0.000 0.218 455 P C 1.433 178.636 177.300 -0.162 0.000 1.146 455 P CA 2.129 65.237 63.100 0.014 0.000 0.820 455 P CB -0.185 31.555 31.700 0.067 0.000 0.778 456 A N -0.087 122.551 122.820 -0.303 0.000 1.978 456 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 456 A C 2.456 179.760 177.584 -0.468 0.000 1.170 456 A CA 1.978 53.807 52.037 -0.348 0.000 0.636 456 A CB -1.862 16.893 19.000 -0.407 0.000 0.810 456 A HN 0.304 nan 8.150 nan 0.000 0.448 457 G N -0.659 107.650 108.800 -0.818 0.000 2.498 457 G HA2 0.032 3.992 3.960 -0.001 0.000 0.219 457 G HA3 0.032 3.992 3.960 -0.001 0.000 0.219 457 G C 1.377 176.363 174.900 0.144 0.000 1.119 457 G CA 1.089 45.656 45.100 -0.888 0.000 0.766 457 G HN 0.727 nan 8.290 nan 0.000 0.552 458 G N 0.185 109.108 108.800 0.206 0.000 2.479 458 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.220 458 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.220 458 G C 1.555 176.709 174.900 0.423 0.000 1.115 458 G CA 1.204 46.615 45.100 0.519 0.000 0.757 458 G HN 0.429 nan 8.290 nan 0.000 0.560 459 S N -0.472 115.335 115.700 0.178 0.000 2.593 459 S HA 0.372 4.841 4.470 -0.001 0.000 0.236 459 S C 0.278 174.937 174.600 0.099 0.000 0.991 459 S CA -0.350 57.929 58.200 0.131 0.000 0.963 459 S CB 0.371 63.593 63.200 0.036 0.000 0.865 459 S HN 0.183 nan 8.310 nan 0.000 0.488 460 L N 3.081 124.356 121.223 0.087 0.000 2.679 460 L HA 0.333 4.672 4.340 -0.001 0.000 0.238 460 L C -2.499 174.473 176.870 0.171 0.000 1.330 460 L CA -1.496 53.424 54.840 0.134 0.000 0.935 460 L CB 1.179 43.255 42.059 0.027 0.000 1.243 460 L HN -0.113 nan 8.230 nan 0.000 0.484 461 P HA -0.030 nan 4.420 nan 0.000 0.218 461 P C -0.767 176.069 177.300 -0.774 0.000 1.793 461 P CA -0.134 62.172 63.100 -1.323 0.000 0.941 461 P CB -0.229 30.583 31.700 -1.479 0.000 1.919 462 Y N 2.378 122.488 120.300 -0.316 0.000 2.365 462 Y HA 0.320 4.869 4.550 -0.001 0.000 0.340 462 Y C 0.476 176.425 175.900 0.082 0.000 1.016 462 Y CA -1.581 56.471 58.100 -0.079 0.000 1.196 462 Y CB 0.770 39.257 38.460 0.045 0.000 1.167 462 Y HN 0.092 nan 8.280 nan 0.000 0.509 463 S N 5.045 120.897 115.700 0.253 0.000 2.578 463 S HA 0.266 4.736 4.470 -0.001 0.000 0.283 463 S C 1.014 175.608 174.600 -0.010 0.000 1.195 463 S CA -0.773 57.601 58.200 0.290 0.000 1.050 463 S CB 1.341 64.762 63.200 0.368 0.000 1.012 463 S HN 0.734 nan 8.310 nan 0.000 0.511 464 I N 2.108 122.670 120.570 -0.015 0.000 2.264 464 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 464 I C 2.322 178.403 176.117 -0.060 0.000 1.111 464 I CA 1.773 63.015 61.300 -0.096 0.000 1.382 464 I CB -0.466 37.486 38.000 -0.080 0.000 1.060 464 I HN 0.832 nan 8.210 nan 0.000 0.418 465 Q N -0.379 119.419 119.800 -0.003 0.000 2.135 465 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 465 Q C 2.134 178.140 176.000 0.010 0.000 0.981 465 Q CA 2.577 58.385 55.803 0.009 0.000 0.856 465 Q CB -0.600 28.158 28.738 0.033 0.000 0.902 465 Q HN 0.497 nan 8.270 nan 0.000 0.425 466 T N -0.074 114.497 114.554 0.029 0.000 2.852 466 T HA 0.034 4.383 4.350 -0.001 0.000 0.256 466 T C 1.875 176.606 174.700 0.051 0.000 1.038 466 T CA 0.917 63.059 62.100 0.070 0.000 1.141 466 T CB -0.343 68.632 68.868 0.178 0.000 0.869 466 T HN 0.374 nan 8.240 nan 0.000 0.439 467 A N 2.331 125.087 122.820 -0.108 0.000 1.933 467 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 467 A C 2.229 179.787 177.584 -0.043 0.000 1.175 467 A CA 1.778 53.716 52.037 -0.164 0.000 0.628 467 A CB -0.583 18.070 19.000 -0.578 0.000 0.814 467 A HN 0.748 nan 8.150 nan 0.000 0.444 468 E N 0.506 120.674 120.200 -0.053 0.000 2.268 468 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 468 E C 1.192 177.784 176.600 -0.014 0.000 0.995 468 E CA 1.214 57.597 56.400 -0.028 0.000 0.836 468 E CB -0.259 29.425 29.700 -0.027 0.000 0.763 468 E HN 0.657 nan 8.360 nan 0.000 0.491 469 K N 0.781 121.177 120.400 -0.006 0.000 2.444 469 K HA -0.020 4.299 4.320 -0.001 0.000 0.193 469 K C 0.915 177.541 176.600 0.044 0.000 1.024 469 K CA 0.427 56.729 56.287 0.025 0.000 1.077 469 K CB 0.137 32.658 32.500 0.034 0.000 0.833 469 K HN 0.350 nan 8.250 nan 0.000 0.517 470 Q N -0.412 119.336 119.800 -0.088 0.000 2.458 470 Q HA 0.236 4.575 4.340 -0.001 0.000 0.332 470 Q C -0.264 175.237 176.000 -0.831 0.000 0.825 470 Q CA -0.315 55.280 55.803 -0.345 0.000 1.076 470 Q CB 0.083 28.608 28.738 -0.354 0.000 1.394 470 Q HN -0.119 nan 8.270 nan 0.000 0.393 471 N N 1.532 119.951 118.700 -0.469 0.000 2.272 471 N HA -0.140 4.599 4.740 -0.001 0.000 0.185 471 N C 1.308 176.513 175.510 -0.509 0.000 1.014 471 N CA 1.771 54.518 53.050 -0.505 0.000 0.870 471 N CB -0.161 38.257 38.487 -0.114 0.000 0.975 471 N HN 0.712 nan 8.380 nan 0.000 0.433 472 W N 0.613 121.776 121.300 -0.229 0.000 2.350 472 W HA -0.112 4.547 4.660 -0.001 0.000 0.289 472 W C 1.507 177.941 176.519 -0.141 0.000 1.215 472 W CA 0.069 57.330 57.345 -0.141 0.000 1.236 472 W CB -1.125 28.301 29.460 -0.056 0.000 1.130 472 W HN 0.006 nan 8.180 nan 0.000 0.541 473 L N 1.744 122.224 121.223 -1.238 0.000 2.131 473 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 473 L C 2.551 179.091 176.870 -0.551 0.000 1.092 473 L CA 2.158 56.388 54.840 -1.017 0.000 0.759 473 L CB -1.118 40.138 42.059 -1.337 0.000 0.903 473 L HN 0.028 nan 8.230 nan 0.000 0.435 474 H N -1.497 117.186 119.070 -0.644 0.000 2.491 474 H HA -0.043 4.512 4.556 -0.001 0.000 0.290 474 H C 2.170 177.257 175.328 -0.402 0.000 1.050 474 H CA 0.769 56.366 56.048 -0.751 0.000 1.309 474 H CB -0.044 29.437 29.762 -0.468 0.000 1.392 474 H HN 0.538 nan 8.280 nan 0.000 0.554 475 S N 0.090 115.688 115.700 -0.170 0.000 2.555 475 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 475 S C 1.148 175.606 174.600 -0.237 0.000 0.978 475 S CA 0.540 58.623 58.200 -0.194 0.000 0.934 475 S CB -0.298 62.772 63.200 -0.217 0.000 0.766 475 S HN 0.400 nan 8.310 nan 0.000 0.533 476 Y N 0.622 120.947 120.300 0.043 0.000 2.482 476 Y HA 0.418 4.968 4.550 -0.001 0.000 0.270 476 Y C 0.577 176.702 175.900 0.376 0.000 1.152 476 Y CA -1.094 57.136 58.100 0.216 0.000 1.292 476 Y CB -0.155 38.482 38.460 0.294 0.000 1.070 476 Y HN 0.247 nan 8.280 nan 0.000 0.528 477 F N 0.057 119.944 119.950 -0.105 0.000 2.412 477 F HA 0.279 4.805 4.527 -0.001 0.000 0.348 477 F C 0.067 175.497 175.800 -0.617 0.000 1.102 477 F CA -0.527 57.265 58.000 -0.347 0.000 1.196 477 F CB 0.562 39.102 39.000 -0.766 0.000 1.144 477 F HN 0.006 nan 8.300 nan 0.000 0.541 478 H N 1.398 120.414 119.070 -0.089 0.000 2.690 478 H HA 0.302 4.857 4.556 -0.001 0.000 0.368 478 H C -0.712 174.766 175.328 0.250 0.000 1.150 478 H CA -1.075 55.040 56.048 0.112 0.000 1.174 478 H CB 1.466 31.303 29.762 0.125 0.000 1.684 478 H HN 0.421 nan 8.280 nan 0.000 0.538 479 K N 1.134 121.795 120.400 0.434 0.000 2.380 479 K HA -0.056 4.264 4.320 -0.001 0.000 0.267 479 K C -0.224 176.465 176.600 0.148 0.000 0.990 479 K CA -0.121 56.337 56.287 0.285 0.000 0.946 479 K CB 0.934 33.519 32.500 0.140 0.000 0.937 479 K HN 0.520 nan 8.250 nan 0.000 0.491 480 W N 2.654 123.905 121.300 -0.082 0.000 2.356 480 W HA 0.131 4.790 4.660 -0.001 0.000 0.311 480 W C -0.677 175.774 176.519 -0.113 0.000 1.328 480 W CA 0.159 57.407 57.345 -0.162 0.000 1.251 480 W CB 1.002 30.333 29.460 -0.216 0.000 1.280 480 W HN 0.399 nan 8.180 nan 0.000 0.524 481 S N 4.341 119.518 115.700 -0.872 0.000 2.548 481 S HA 0.718 5.187 4.470 -0.001 0.000 0.276 481 S C -0.614 173.464 174.600 -0.870 0.000 1.129 481 S CA -0.094 57.680 58.200 -0.709 0.000 0.931 481 S CB 1.509 64.508 63.200 -0.335 0.000 1.068 481 S HN 0.749 nan 8.310 nan 0.000 0.480 482 A N 3.698 126.136 122.820 -0.638 0.000 3.019 482 A HA 0.377 4.696 4.320 -0.001 0.000 0.202 482 A C 0.825 178.235 177.584 -0.291 0.000 0.924 482 A CA -0.248 51.499 52.037 -0.484 0.000 1.156 482 A CB 0.008 18.692 19.000 -0.527 0.000 1.265 482 A HN 0.669 nan 8.150 nan 0.000 0.526 483 E N -0.062 119.996 120.200 -0.238 0.000 2.114 483 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 483 E C 1.965 178.487 176.600 -0.131 0.000 1.008 483 E CA 1.967 58.262 56.400 -0.176 0.000 0.810 483 E CB -0.448 29.182 29.700 -0.117 0.000 0.739 483 E HN 0.634 nan 8.360 nan 0.000 0.456 484 T N 0.241 114.739 114.554 -0.093 0.000 2.778 484 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 484 T C 1.556 176.299 174.700 0.072 0.000 1.050 484 T CA 1.951 64.053 62.100 0.004 0.000 1.137 484 T CB -0.070 68.799 68.868 0.002 0.000 0.860 484 T HN 0.229 nan 8.240 nan 0.000 0.468 485 S N -1.168 114.488 115.700 -0.072 0.000 2.663 485 S HA 0.494 4.964 4.470 -0.001 0.000 0.243 485 S C 1.448 175.825 174.600 -0.372 0.000 1.009 485 S CA 0.390 58.539 58.200 -0.084 0.000 0.988 485 S CB 0.151 63.148 63.200 -0.338 0.000 0.896 485 S HN 0.902 nan 8.310 nan 0.000 0.502 486 G N 1.962 110.305 108.800 -0.761 0.000 2.203 486 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.263 486 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.263 486 G C 0.446 175.018 174.900 -0.547 0.000 1.012 486 G CA 0.419 44.760 45.100 -1.263 0.000 0.749 486 G HN 0.575 nan 8.290 nan 0.000 0.512 487 R N -0.283 120.041 120.500 -0.293 0.000 2.652 487 R HA 0.348 4.688 4.340 -0.001 0.000 0.372 487 R C 1.983 178.345 176.300 0.104 0.000 1.104 487 R CA 0.419 56.478 56.100 -0.068 0.000 1.072 487 R CB 0.250 30.567 30.300 0.027 0.000 1.367 487 R HN 0.239 nan 8.270 nan 0.000 0.577 488 S N 1.085 116.755 115.700 -0.050 0.000 2.399 488 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 488 S C 1.257 175.942 174.600 0.141 0.000 1.022 488 S CA 1.032 59.215 58.200 -0.029 0.000 0.983 488 S CB 0.000 63.123 63.200 -0.129 0.000 0.803 488 S HN 0.442 nan 8.310 nan 0.000 0.480 489 N N 1.070 119.798 118.700 0.046 0.000 2.280 489 N HA 0.196 4.935 4.740 -0.001 0.000 0.192 489 N C -0.073 175.419 175.510 -0.030 0.000 1.109 489 N CA 0.103 53.153 53.050 0.000 0.000 0.855 489 N CB 0.342 38.801 38.487 -0.047 0.000 0.974 489 N HN 0.225 nan 8.380 nan 0.000 0.482 490 A N 1.715 124.542 122.820 0.012 0.000 2.366 490 A HA 0.390 4.709 4.320 -0.001 0.000 0.322 490 A C 0.470 177.929 177.584 -0.207 0.000 1.397 490 A CA -0.487 51.504 52.037 -0.076 0.000 0.984 490 A CB 0.249 19.219 19.000 -0.049 0.000 1.149 490 A HN -0.026 nan 8.150 nan 0.000 0.540 491 M N 4.367 123.770 119.600 -0.328 0.000 2.252 491 M HA 0.155 4.634 4.480 -0.001 0.000 0.348 491 M C -2.137 173.749 176.300 -0.689 0.000 1.334 491 M CA -2.334 52.626 55.300 -0.567 0.000 1.071 491 M CB -0.025 32.298 32.600 -0.460 0.000 1.763 491 M HN 0.386 nan 8.290 nan 0.000 0.452 492 P HA -0.000 nan 4.420 nan 0.000 0.271 492 P C -0.040 176.978 177.300 -0.471 0.000 1.226 492 P CA 0.424 62.922 63.100 -1.004 0.000 0.765 492 P CB 0.463 31.245 31.700 -1.531 0.000 0.835 493 H N 3.166 122.021 119.070 -0.359 0.000 2.986 493 H HA 0.287 4.843 4.556 -0.001 0.000 0.267 493 H C 0.686 175.947 175.328 -0.113 0.000 1.072 493 H CA -0.481 55.442 56.048 -0.208 0.000 1.202 493 H CB 0.695 30.351 29.762 -0.177 0.000 1.535 493 H HN 0.343 nan 8.280 nan 0.000 0.522 494 I N 2.307 122.827 120.570 -0.084 0.000 2.892 494 I HA -0.005 4.164 4.170 -0.001 0.000 0.287 494 I C -0.680 175.443 176.117 0.011 0.000 1.205 494 I CA 0.251 61.568 61.300 0.029 0.000 1.409 494 I CB 0.381 38.476 38.000 0.159 0.000 1.367 494 I HN 0.064 nan 8.210 nan 0.000 0.597 495 K N 4.389 124.863 120.400 0.124 0.000 2.443 495 K HA 0.521 4.840 4.320 -0.001 0.000 0.252 495 K C -1.090 175.643 176.600 0.223 0.000 0.933 495 K CA -0.600 55.778 56.287 0.152 0.000 0.792 495 K CB 2.155 34.810 32.500 0.258 0.000 1.185 495 K HN 0.660 nan 8.250 nan 0.000 0.425 496 T N -1.165 113.410 114.554 0.035 0.000 2.900 496 T HA 0.687 5.036 4.350 -0.001 0.000 0.303 496 T C -1.253 173.235 174.700 -0.353 0.000 1.142 496 T CA -0.868 61.212 62.100 -0.033 0.000 1.007 496 T CB 0.719 69.578 68.868 -0.015 0.000 1.156 496 T HN 0.388 nan 8.240 nan 0.000 0.490 497 Y N 1.187 121.451 120.300 -0.061 0.000 2.504 497 Y HA 0.753 5.302 4.550 -0.001 0.000 0.344 497 Y C -0.060 175.702 175.900 -0.230 0.000 1.023 497 Y CA -1.210 56.921 58.100 0.052 0.000 1.020 497 Y CB 2.506 41.164 38.460 0.330 0.000 1.282 497 Y HN 1.093 nan 8.280 nan 0.000 0.454 498 M N 1.314 120.693 119.600 -0.370 0.000 2.790 498 M HA 0.691 5.171 4.480 -0.001 0.000 0.272 498 M C -2.124 173.586 176.300 -0.984 0.000 1.168 498 M CA -0.894 53.877 55.300 -0.880 0.000 0.829 498 M CB 2.742 35.095 32.600 -0.412 0.000 1.675 498 M HN 0.604 nan 8.290 nan 0.000 0.505 499 R N 1.810 121.617 120.500 -1.156 0.000 2.443 499 R HA 0.623 4.963 4.340 -0.001 0.000 0.287 499 R C -2.930 173.214 176.300 -0.258 0.000 1.425 499 R CA -1.200 54.490 56.100 -0.683 0.000 1.300 499 R CB 1.026 30.823 30.300 -0.838 0.000 1.129 499 R HN 0.390 nan 8.270 nan 0.000 0.577 500 P HA 0.182 nan 4.420 nan 0.000 0.276 500 P C -0.593 176.370 177.300 -0.562 0.000 1.244 500 P CA -0.477 62.426 63.100 -0.328 0.000 0.801 500 P CB 1.195 32.646 31.700 -0.415 0.000 1.006 501 S N 1.469 116.543 115.700 -1.044 0.000 2.596 501 S HA 0.156 4.625 4.470 -0.001 0.000 0.260 501 S C -1.665 172.198 174.600 -1.227 0.000 1.336 501 S CA -0.623 56.431 58.200 -1.909 0.000 0.993 501 S CB -0.811 61.365 63.200 -1.707 0.000 0.923 501 S HN 0.277 nan 8.310 nan 0.000 0.567 502 P HA -0.102 nan 4.420 nan 0.000 0.218 502 P C 0.657 177.668 177.300 -0.483 0.000 1.148 502 P CA 1.495 64.228 63.100 -0.611 0.000 0.822 502 P CB -0.181 31.306 31.700 -0.356 0.000 0.784 503 D N -2.163 118.004 120.400 -0.388 0.000 2.342 503 D HA -0.028 4.611 4.640 -0.001 0.000 0.221 503 D C 0.210 176.512 176.300 0.003 0.000 1.101 503 D CA -0.622 53.307 54.000 -0.118 0.000 0.837 503 D CB -1.105 39.641 40.800 -0.091 0.000 0.938 503 D HN 0.117 nan 8.370 nan 0.000 0.508 504 F N 0.131 119.916 119.950 -0.274 0.000 3.006 504 F HA -0.298 4.228 4.527 -0.001 0.000 0.289 504 F C 1.669 177.353 175.800 -0.193 0.000 0.772 504 F CA 0.867 58.719 58.000 -0.246 0.000 1.162 504 F CB -2.428 36.439 39.000 -0.221 0.000 1.382 504 F HN 0.227 nan 8.300 nan 0.000 0.406 505 S N -1.022 114.619 115.700 -0.097 0.000 2.503 505 S HA 0.150 4.619 4.470 -0.001 0.000 0.217 505 S C 0.559 175.120 174.600 -0.065 0.000 0.999 505 S CA 0.439 58.602 58.200 -0.061 0.000 0.914 505 S CB 0.331 63.495 63.200 -0.061 0.000 0.782 505 S HN 0.557 nan 8.310 nan 0.000 0.520 506 K N 0.962 121.279 120.400 -0.138 0.000 2.480 506 K HA 0.718 5.038 4.320 -0.001 0.000 0.258 506 K C -1.100 175.461 176.600 -0.064 0.000 0.990 506 K CA -1.253 54.999 56.287 -0.057 0.000 0.857 506 K CB 1.665 34.166 32.500 0.002 0.000 1.384 506 K HN 0.297 nan 8.250 nan 0.000 0.446 507 I N -2.326 118.287 120.570 0.071 0.000 2.545 507 I HA 0.534 4.704 4.170 -0.001 0.000 0.292 507 I C 0.372 176.563 176.117 0.122 0.000 1.040 507 I CA -0.991 60.353 61.300 0.073 0.000 1.068 507 I CB 2.330 40.336 38.000 0.009 0.000 1.251 507 I HN 0.815 nan 8.210 nan 0.000 0.424 508 A N 5.991 128.892 122.820 0.135 0.000 2.119 508 A HA 0.201 4.520 4.320 -0.001 0.000 0.216 508 A C 0.357 178.024 177.584 0.139 0.000 1.152 508 A CA 0.798 52.864 52.037 0.048 0.000 0.708 508 A CB -0.081 18.913 19.000 -0.010 0.000 0.805 508 A HN 0.946 nan 8.150 nan 0.000 0.460 509 W N -4.781 116.546 121.300 0.046 0.000 3.079 509 W HA 0.544 5.203 4.660 -0.001 0.000 0.329 509 W C -2.337 174.267 176.519 0.142 0.000 1.181 509 W CA -1.729 55.683 57.345 0.110 0.000 1.160 509 W CB -0.051 29.446 29.460 0.061 0.000 1.423 509 W HN 0.003 nan 8.180 nan 0.000 0.566 510 F N 2.660 122.805 119.950 0.325 0.000 2.591 510 F HA 0.729 5.256 4.527 -0.001 0.000 0.309 510 F C -1.766 174.301 175.800 0.445 0.000 1.098 510 F CA -1.070 56.972 58.000 0.070 0.000 0.937 510 F CB 1.943 40.468 39.000 -0.792 0.000 1.250 510 F HN 0.327 nan 8.300 nan 0.000 0.447 511 L N 6.802 128.106 121.223 0.134 0.000 2.385 511 L HA 0.803 5.142 4.340 -0.001 0.000 0.273 511 L C -2.004 175.008 176.870 0.236 0.000 0.990 511 L CA -0.811 54.235 54.840 0.345 0.000 0.821 511 L CB 1.713 44.043 42.059 0.451 0.000 1.279 511 L HN 0.496 nan 8.230 nan 0.000 0.412 512 V N 4.961 125.156 119.914 0.470 0.000 2.555 512 V HA 0.891 5.010 4.120 -0.001 0.000 0.302 512 V C -0.553 175.781 176.094 0.399 0.000 1.038 512 V CA 0.405 63.009 62.300 0.506 0.000 0.887 512 V CB 1.929 34.220 31.823 0.780 0.000 0.991 512 V HN 1.069 nan 8.190 nan 0.000 0.434 513 T N 2.419 117.186 114.554 0.354 0.000 2.769 513 T HA 0.316 4.666 4.350 -0.001 0.000 0.306 513 T C 0.796 175.596 174.700 0.167 0.000 1.400 513 T CA 0.235 62.472 62.100 0.227 0.000 1.007 513 T CB 1.721 70.708 68.868 0.199 0.000 1.392 513 T HN 0.939 nan 8.240 nan 0.000 0.500 514 S N 0.892 116.624 115.700 0.054 0.000 2.496 514 S HA 0.344 4.813 4.470 -0.001 0.000 0.224 514 S C 1.116 175.792 174.600 0.125 0.000 0.996 514 S CA 0.267 58.476 58.200 0.014 0.000 0.927 514 S CB -0.297 62.833 63.200 -0.117 0.000 0.774 514 S HN 1.051 nan 8.310 nan 0.000 0.524 515 A N 2.924 125.754 122.820 0.018 0.000 2.476 515 A HA 0.345 4.664 4.320 -0.001 0.000 0.275 515 A C 0.510 178.165 177.584 0.119 0.000 1.133 515 A CA -0.512 51.427 52.037 -0.162 0.000 0.797 515 A CB -0.110 18.379 19.000 -0.851 0.000 1.081 515 A HN 0.388 nan 8.150 nan 0.000 0.510 516 N N 0.705 119.431 118.700 0.043 0.000 2.374 516 N HA 0.154 4.894 4.740 -0.001 0.000 0.284 516 N C -0.292 175.303 175.510 0.141 0.000 1.280 516 N CA -0.415 52.712 53.050 0.129 0.000 0.963 516 N CB 0.356 38.824 38.487 -0.031 0.000 1.141 516 N HN 0.543 nan 8.380 nan 0.000 0.565 517 L N 1.250 122.369 121.223 -0.174 0.000 2.387 517 L HA 0.176 4.515 4.340 -0.001 0.000 0.267 517 L C -0.323 176.345 176.870 -0.337 0.000 1.197 517 L CA 0.235 54.841 54.840 -0.390 0.000 1.070 517 L CB -1.193 40.132 42.059 -1.223 0.000 1.349 517 L HN 0.526 nan 8.230 nan 0.000 0.422 518 S N 0.998 116.590 115.700 -0.181 0.000 2.550 518 S HA 0.461 4.930 4.470 -0.001 0.000 0.270 518 S C 0.589 174.941 174.600 -0.414 0.000 1.145 518 S CA -0.918 57.065 58.200 -0.361 0.000 0.852 518 S CB 1.463 64.497 63.200 -0.278 0.000 1.119 518 S HN 0.400 nan 8.310 nan 0.000 0.465 519 K N 1.049 121.002 120.400 -0.744 0.000 2.147 519 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 519 K C 2.320 178.821 176.600 -0.166 0.000 1.049 519 K CA 1.439 57.358 56.287 -0.613 0.000 0.936 519 K CB -0.573 31.486 32.500 -0.734 0.000 0.722 519 K HN 0.717 nan 8.250 nan 0.000 0.446 520 A N 1.393 124.106 122.820 -0.178 0.000 1.917 520 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 520 A C 2.314 179.857 177.584 -0.069 0.000 1.182 520 A CA 2.166 54.144 52.037 -0.098 0.000 0.633 520 A CB -0.640 18.290 19.000 -0.115 0.000 0.819 520 A HN 0.357 nan 8.150 nan 0.000 0.448 521 A N -2.869 119.891 122.820 -0.099 0.000 1.956 521 A HA 0.134 4.454 4.320 -0.001 0.000 0.212 521 A C 1.831 179.319 177.584 -0.160 0.000 1.188 521 A CA 0.785 52.709 52.037 -0.188 0.000 0.675 521 A CB -0.486 18.323 19.000 -0.318 0.000 0.845 521 A HN 0.701 nan 8.150 nan 0.000 0.455 522 W N -0.742 120.650 121.300 0.155 0.000 3.013 522 W HA 0.412 5.071 4.660 -0.001 0.000 0.280 522 W C 1.030 177.850 176.519 0.501 0.000 1.249 522 W CA 0.899 58.455 57.345 0.352 0.000 1.577 522 W CB 0.526 30.297 29.460 0.518 0.000 1.057 522 W HN 0.594 nan 8.180 nan 0.000 0.613 523 G N 0.921 110.083 108.800 0.602 0.000 2.788 523 G HA2 0.267 4.227 3.960 -0.001 0.000 0.686 523 G HA3 0.267 4.227 3.960 -0.001 0.000 0.686 523 G C -1.133 174.181 174.900 0.691 0.000 1.147 523 G CA -0.749 44.665 45.100 0.524 0.000 0.755 523 G HN 0.491 nan 8.290 nan 0.000 0.634 524 A N 2.071 125.166 122.820 0.460 0.000 2.356 524 A HA 0.827 5.147 4.320 -0.001 0.000 0.310 524 A C 0.314 178.115 177.584 0.361 0.000 1.075 524 A CA -0.653 51.687 52.037 0.505 0.000 0.746 524 A CB 1.161 20.307 19.000 0.243 0.000 1.221 524 A HN 1.434 nan 8.150 nan 0.000 0.443 525 L N 2.240 123.702 121.223 0.398 0.000 2.540 525 L HA 0.141 4.480 4.340 -0.001 0.000 0.276 525 L C 0.624 177.585 176.870 0.152 0.000 1.212 525 L CA 0.689 55.672 54.840 0.238 0.000 0.893 525 L CB 0.235 42.451 42.059 0.261 0.000 1.138 525 L HN 0.799 nan 8.230 nan 0.000 0.491 526 E N 2.762 123.013 120.200 0.085 0.000 2.404 526 E HA 0.333 4.682 4.350 -0.001 0.000 0.264 526 E C -0.701 175.915 176.600 0.027 0.000 0.946 526 E CA -1.025 55.406 56.400 0.051 0.000 0.806 526 E CB 1.421 31.139 29.700 0.029 0.000 1.334 526 E HN 0.297 nan 8.360 nan 0.000 0.429 527 K N 1.905 122.315 120.400 0.017 0.000 3.278 527 K HA -0.303 4.016 4.320 -0.001 0.000 0.270 527 K C -0.543 176.064 176.600 0.010 0.000 0.955 527 K CA 0.921 57.212 56.287 0.006 0.000 0.723 527 K CB -1.728 30.768 32.500 -0.007 0.000 1.382 527 K HN 0.895 nan 8.250 nan 0.000 0.461 528 N N -0.552 118.161 118.700 0.021 0.000 2.727 528 N HA -0.224 4.516 4.740 -0.001 0.000 0.251 528 N C 0.525 176.051 175.510 0.028 0.000 1.040 528 N CA 0.726 53.791 53.050 0.024 0.000 0.712 528 N CB -0.951 37.545 38.487 0.015 0.000 0.912 528 N HN 0.907 nan 8.380 nan 0.000 0.545 529 G N -0.663 108.163 108.800 0.044 0.000 2.168 529 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.257 529 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.257 529 G C 0.644 175.546 174.900 0.003 0.000 0.997 529 G CA 1.399 46.532 45.100 0.054 0.000 0.708 529 G HN 1.009 nan 8.290 nan 0.000 0.520 530 T N -4.017 110.524 114.554 -0.023 0.000 3.003 530 T HA 0.497 4.846 4.350 -0.001 0.000 0.261 530 T C 0.551 175.201 174.700 -0.083 0.000 1.003 530 T CA 0.910 62.977 62.100 -0.055 0.000 0.917 530 T CB 0.728 69.578 68.868 -0.030 0.000 1.084 530 T HN 0.579 nan 8.240 nan 0.000 0.522 531 Q N 0.682 120.440 119.800 -0.069 0.000 2.285 531 Q HA 0.598 4.937 4.340 -0.001 0.000 0.269 531 Q C -2.097 173.878 176.000 -0.041 0.000 1.030 531 Q CA -1.012 54.755 55.803 -0.060 0.000 0.788 531 Q CB 2.131 30.844 28.738 -0.042 0.000 1.266 531 Q HN 0.310 nan 8.270 nan 0.000 0.438 532 L N 4.348 125.557 121.223 -0.024 0.000 2.275 532 L HA 0.475 4.814 4.340 -0.001 0.000 0.288 532 L C -0.961 176.000 176.870 0.151 0.000 1.046 532 L CA 0.015 54.899 54.840 0.073 0.000 0.805 532 L CB 1.375 43.458 42.059 0.041 0.000 1.193 532 L HN 0.707 nan 8.230 nan 0.000 0.426 533 M N 6.668 126.354 119.600 0.143 0.000 2.268 533 M HA 0.505 4.984 4.480 -0.001 0.000 0.344 533 M C -1.391 174.996 176.300 0.145 0.000 1.106 533 M CA -0.365 54.987 55.300 0.086 0.000 1.010 533 M CB 1.206 33.823 32.600 0.028 0.000 1.649 533 M HN 0.552 nan 8.290 nan 0.000 0.443 534 I N 4.427 125.068 120.570 0.120 0.000 2.647 534 I HA 0.389 4.558 4.170 -0.001 0.000 0.295 534 I C 0.694 176.810 176.117 -0.003 0.000 1.078 534 I CA -0.520 60.843 61.300 0.105 0.000 1.048 534 I CB 2.445 40.549 38.000 0.174 0.000 1.239 534 I HN 0.726 nan 8.210 nan 0.000 0.421 535 R N 1.560 122.044 120.500 -0.026 0.000 2.254 535 R HA 0.286 4.625 4.340 -0.001 0.000 0.193 535 R C 0.163 176.406 176.300 -0.095 0.000 0.929 535 R CA 0.242 56.314 56.100 -0.045 0.000 1.038 535 R CB 0.580 30.881 30.300 0.002 0.000 1.009 535 R HN 0.522 nan 8.270 nan 0.000 0.512 536 S N -0.610 115.016 115.700 -0.123 0.000 2.638 536 S HA 0.446 4.915 4.470 -0.001 0.000 0.302 536 S C -1.240 173.231 174.600 -0.216 0.000 1.096 536 S CA -0.646 57.486 58.200 -0.113 0.000 0.953 536 S CB 1.180 64.334 63.200 -0.076 0.000 1.107 536 S HN 0.023 nan 8.310 nan 0.000 0.503 537 Y N 1.533 121.786 120.300 -0.078 0.000 2.327 537 Y HA 0.483 5.033 4.550 -0.001 0.000 0.336 537 Y C 0.782 176.645 175.900 -0.061 0.000 1.035 537 Y CA -0.207 57.844 58.100 -0.082 0.000 1.165 537 Y CB 0.804 39.184 38.460 -0.133 0.000 1.181 537 Y HN 0.430 nan 8.280 nan 0.000 0.494 538 E N 2.969 123.233 120.200 0.107 0.000 2.383 538 E HA 0.557 4.906 4.350 -0.001 0.000 0.275 538 E C -1.812 174.747 176.600 -0.068 0.000 0.918 538 E CA -0.991 55.400 56.400 -0.015 0.000 0.764 538 E CB 3.268 32.876 29.700 -0.153 0.000 1.252 538 E HN 0.398 nan 8.360 nan 0.000 0.449 539 L N 0.456 121.598 121.223 -0.134 0.000 2.493 539 L HA 0.731 5.070 4.340 -0.001 0.000 0.265 539 L C -0.514 176.301 176.870 -0.092 0.000 0.954 539 L CA -0.102 54.614 54.840 -0.207 0.000 0.844 539 L CB 2.055 43.900 42.059 -0.355 0.000 1.302 539 L HN 0.651 nan 8.230 nan 0.000 0.405 540 G N 2.113 110.876 108.800 -0.060 0.000 2.733 540 G HA2 0.706 4.665 3.960 -0.001 0.000 0.288 540 G HA3 0.706 4.665 3.960 -0.001 0.000 0.288 540 G C -1.649 173.255 174.900 0.007 0.000 1.373 540 G CA -0.194 44.929 45.100 0.039 0.000 0.895 540 G HN 0.963 nan 8.290 nan 0.000 0.479 541 V N -1.761 118.162 119.914 0.015 0.000 2.656 541 V HA 0.829 4.948 4.120 -0.001 0.000 0.307 541 V C -1.021 174.973 176.094 -0.166 0.000 1.051 541 V CA -1.131 61.051 62.300 -0.196 0.000 0.893 541 V CB 1.440 32.885 31.823 -0.631 0.000 0.999 541 V HN 0.824 nan 8.190 nan 0.000 0.426 542 L N 5.134 126.269 121.223 -0.147 0.000 2.296 542 L HA 0.713 5.052 4.340 -0.001 0.000 0.286 542 L C -0.932 175.928 176.870 -0.018 0.000 1.023 542 L CA -0.186 54.668 54.840 0.023 0.000 0.812 542 L CB 1.020 43.108 42.059 0.047 0.000 1.223 542 L HN 0.641 nan 8.230 nan 0.000 0.421 543 F N 6.230 126.378 119.950 0.330 0.000 2.390 543 F HA 0.460 4.986 4.527 -0.001 0.000 0.361 543 F C -0.122 176.008 175.800 0.550 0.000 1.124 543 F CA -0.271 57.990 58.000 0.435 0.000 1.149 543 F CB 0.628 39.828 39.000 0.334 0.000 1.160 543 F HN 0.242 nan 8.300 nan 0.000 0.501 544 L N 6.025 127.632 121.223 0.641 0.000 2.322 544 L HA 0.371 4.710 4.340 -0.001 0.000 0.281 544 L C -1.649 175.434 176.870 0.355 0.000 1.014 544 L CA -1.905 53.183 54.840 0.412 0.000 0.815 544 L CB 2.138 44.346 42.059 0.248 0.000 1.247 544 L HN 0.301 nan 8.230 nan 0.000 0.421 545 P HA -0.214 nan 4.420 nan 0.000 0.216 545 P C 1.608 178.934 177.300 0.044 0.000 1.153 545 P CA 1.471 64.373 63.100 -0.330 0.000 0.858 545 P CB 0.202 31.570 31.700 -0.553 0.000 0.789 546 S N -0.457 115.280 115.700 0.062 0.000 2.419 546 S HA -0.169 4.300 4.470 -0.001 0.000 0.235 546 S C 2.015 176.696 174.600 0.136 0.000 1.019 546 S CA 1.295 59.551 58.200 0.094 0.000 0.982 546 S CB -1.427 61.835 63.200 0.104 0.000 0.789 546 S HN 0.151 nan 8.310 nan 0.000 0.490 547 A N 0.958 123.899 122.820 0.202 0.000 2.167 547 A HA 0.406 4.725 4.320 -0.001 0.000 0.214 547 A C 1.845 179.527 177.584 0.164 0.000 1.151 547 A CA 0.576 52.714 52.037 0.168 0.000 0.735 547 A CB -0.420 18.695 19.000 0.193 0.000 0.802 547 A HN 0.597 nan 8.150 nan 0.000 0.467 548 L N -1.484 119.873 121.223 0.223 0.000 2.857 548 L HA 0.292 4.631 4.340 -0.001 0.000 0.249 548 L C 1.328 178.279 176.870 0.136 0.000 1.172 548 L CA 0.352 55.305 54.840 0.188 0.000 0.980 548 L CB -0.197 42.031 42.059 0.283 0.000 1.299 548 L HN 0.470 nan 8.230 nan 0.000 0.535 549 G N 1.293 110.158 108.800 0.109 0.000 2.198 549 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 549 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 549 G C -0.018 174.923 174.900 0.068 0.000 1.025 549 G CA 0.397 45.542 45.100 0.076 0.000 0.769 549 G HN 0.302 nan 8.290 nan 0.000 0.507 550 L N -1.262 120.003 121.223 0.070 0.000 2.298 550 L HA 0.621 4.961 4.340 -0.001 0.000 0.268 550 L C 0.842 177.694 176.870 -0.030 0.000 1.010 550 L CA -1.161 53.700 54.840 0.035 0.000 0.812 550 L CB 0.917 43.021 42.059 0.075 0.000 1.331 550 L HN -0.108 nan 8.230 nan 0.000 0.450 551 D N -0.679 119.696 120.400 -0.043 0.000 2.338 551 D HA 0.062 4.702 4.640 -0.001 0.000 0.208 551 D C 0.213 176.440 176.300 -0.122 0.000 0.997 551 D CA 0.727 54.685 54.000 -0.069 0.000 0.880 551 D CB 0.801 41.581 40.800 -0.034 0.000 0.980 551 D HN 0.551 nan 8.370 nan 0.000 0.509 552 S N -0.832 114.786 115.700 -0.136 0.000 2.588 552 S HA 0.548 5.018 4.470 -0.001 0.000 0.269 552 S C -1.096 173.408 174.600 -0.158 0.000 1.157 552 S CA -0.970 57.136 58.200 -0.157 0.000 0.824 552 S CB 1.062 64.308 63.200 0.076 0.000 1.126 552 S HN -0.054 nan 8.310 nan 0.000 0.464 553 F N 1.254 121.288 119.950 0.140 0.000 2.422 553 F HA 0.559 5.085 4.527 -0.001 0.000 0.333 553 F C 0.730 176.581 175.800 0.084 0.000 1.095 553 F CA -0.971 57.112 58.000 0.139 0.000 1.038 553 F CB 1.478 40.554 39.000 0.127 0.000 1.156 553 F HN 0.570 nan 8.300 nan 0.000 0.483 554 K N 1.973 122.541 120.400 0.280 0.000 2.298 554 K HA 0.346 4.666 4.320 -0.001 0.000 0.280 554 K C -0.775 175.894 176.600 0.115 0.000 1.032 554 K CA -0.401 55.973 56.287 0.146 0.000 0.958 554 K CB 0.966 33.528 32.500 0.103 0.000 0.978 554 K HN 0.463 nan 8.250 nan 0.000 0.472 555 V N 4.978 124.925 119.914 0.055 0.000 2.555 555 V HA 0.041 4.160 4.120 -0.001 0.000 0.286 555 V C 0.520 176.602 176.094 -0.019 0.000 1.044 555 V CA -0.158 62.151 62.300 0.015 0.000 1.026 555 V CB 1.005 32.829 31.823 0.000 0.000 0.981 555 V HN 0.704 nan 8.190 nan 0.000 0.480 556 K N 3.940 124.299 120.400 -0.068 0.000 2.312 556 K HA 0.317 4.636 4.320 -0.001 0.000 0.287 556 K C 1.174 177.738 176.600 -0.060 0.000 1.062 556 K CA 0.354 56.588 56.287 -0.089 0.000 0.934 556 K CB 1.341 33.734 32.500 -0.178 0.000 1.027 556 K HN 0.848 nan 8.250 nan 0.000 0.478 557 Q N 2.914 122.690 119.800 -0.039 0.000 2.119 557 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 557 Q C 0.939 176.936 176.000 -0.006 0.000 0.972 557 Q CA 2.106 57.894 55.803 -0.024 0.000 0.847 557 Q CB -0.497 28.229 28.738 -0.020 0.000 0.903 557 Q HN 0.688 nan 8.270 nan 0.000 0.433 558 K N 0.013 120.413 120.400 0.000 0.000 2.483 558 K HA 0.631 4.950 4.320 -0.001 0.000 0.256 558 K C -0.538 176.095 176.600 0.056 0.000 0.961 558 K CA -0.802 55.513 56.287 0.046 0.000 0.873 558 K CB 0.320 32.843 32.500 0.039 0.000 1.107 558 K HN 0.461 nan 8.250 nan 0.000 0.432 568 A N 2.852 125.703 122.820 0.051 0.000 2.929 568 A HA 0.573 4.893 4.320 -0.001 0.000 0.279 568 A C 0.623 178.389 177.584 0.303 0.000 1.418 568 A CA 0.832 52.973 52.037 0.172 0.000 1.035 568 A CB -1.653 17.468 19.000 0.201 0.000 1.047 568 A HN 2.044 nan 8.150 nan 0.000 0.609 569 T N -2.802 111.877 114.554 0.208 0.000 2.779 569 T HA 0.587 4.937 4.350 -0.001 0.000 0.280 569 T C -0.565 174.112 174.700 -0.039 0.000 0.987 569 T CA -0.660 61.513 62.100 0.121 0.000 0.966 569 T CB 0.711 69.602 68.868 0.039 0.000 0.933 569 T HN 0.180 nan 8.240 nan 0.000 0.442 570 F N 6.285 126.024 119.950 -0.352 0.000 2.456 570 F HA 0.410 4.936 4.527 -0.001 0.000 0.358 570 F C -1.859 173.565 175.800 -0.625 0.000 1.095 570 F CA -2.271 55.206 58.000 -0.872 0.000 1.216 570 F CB 1.261 39.614 39.000 -1.079 0.000 1.125 570 F HN 0.416 nan 8.300 nan 0.000 0.549 571 P HA 0.058 nan 4.420 nan 0.000 0.266 571 P C -0.779 176.318 177.300 -0.338 0.000 1.586 571 P CA 0.044 62.709 63.100 -0.726 0.000 1.088 571 P CB 0.536 31.623 31.700 -1.022 0.000 1.584 572 V N 7.528 127.370 119.914 -0.120 0.000 2.439 572 V HA 0.051 4.170 4.120 -0.001 0.000 0.271 572 V C -0.742 175.332 176.094 -0.033 0.000 1.040 572 V CA -0.910 61.315 62.300 -0.124 0.000 1.002 572 V CB 0.693 32.416 31.823 -0.166 0.000 1.000 572 V HN 0.405 nan 8.190 nan 0.000 0.477 573 P HA -0.034 nan 4.420 nan 0.000 0.230 573 P C -0.204 177.000 177.300 -0.159 0.000 1.158 573 P CA 1.094 64.119 63.100 -0.126 0.000 0.769 573 P CB 0.035 31.788 31.700 0.088 0.000 0.807 574 Y N -2.679 117.576 120.300 -0.075 0.000 2.698 574 Y HA 0.680 5.229 4.550 -0.001 0.000 0.332 574 Y C -0.224 175.526 175.900 -0.251 0.000 1.119 574 Y CA -1.823 56.078 58.100 -0.332 0.000 1.109 574 Y CB -0.015 38.070 38.460 -0.624 0.000 1.308 574 Y HN -0.389 nan 8.280 nan 0.000 0.499 575 D N 1.165 121.515 120.400 -0.084 0.000 2.313 575 D HA 0.487 5.126 4.640 -0.001 0.000 0.247 575 D C -0.730 175.508 176.300 -0.104 0.000 1.094 575 D CA 0.104 54.029 54.000 -0.124 0.000 0.925 575 D CB 1.636 42.330 40.800 -0.177 0.000 1.188 575 D HN 0.511 nan 8.370 nan 0.000 0.430 576 L N 1.751 122.871 121.223 -0.172 0.000 2.354 576 L HA 0.440 4.780 4.340 -0.001 0.000 0.264 576 L C -2.037 174.609 176.870 -0.373 0.000 1.008 576 L CA -1.710 52.933 54.840 -0.329 0.000 0.819 576 L CB 1.824 43.732 42.059 -0.251 0.000 1.339 576 L HN 0.231 nan 8.230 nan 0.000 0.420 577 P HA 0.335 nan 4.420 nan 0.000 0.274 577 P C -2.751 174.188 177.300 -0.602 0.000 1.246 577 P CA -1.334 61.061 63.100 -1.176 0.000 0.795 577 P CB -0.252 30.709 31.700 -1.230 0.000 1.006 578 P HA 0.223 nan 4.420 nan 0.000 0.275 578 P C -0.361 176.989 177.300 0.083 0.000 1.228 578 P CA -0.038 62.941 63.100 -0.203 0.000 0.786 578 P CB 0.487 32.051 31.700 -0.228 0.000 0.927 579 E N 2.070 122.364 120.200 0.158 0.000 2.167 579 E HA 0.209 4.558 4.350 -0.001 0.000 0.284 579 E C -0.486 176.307 176.600 0.320 0.000 1.016 579 E CA -0.895 55.635 56.400 0.217 0.000 0.817 579 E CB 0.443 30.195 29.700 0.086 0.000 1.080 579 E HN 0.262 nan 8.360 nan 0.000 0.397 580 L N 5.442 126.800 121.223 0.225 0.000 2.506 580 L HA -0.007 4.333 4.340 -0.001 0.000 0.281 580 L C -0.583 176.344 176.870 0.094 0.000 1.228 580 L CA 0.251 55.003 54.840 -0.147 0.000 0.850 580 L CB 0.054 42.046 42.059 -0.112 0.000 1.110 580 L HN 0.489 nan 8.230 nan 0.000 0.496 581 Y N 2.871 123.108 120.300 -0.105 0.000 2.788 581 Y HA 0.226 4.776 4.550 -0.001 0.000 0.341 581 Y C 1.124 177.019 175.900 -0.009 0.000 1.258 581 Y CA 0.129 58.225 58.100 -0.005 0.000 1.503 581 Y CB -0.119 38.365 38.460 0.041 0.000 1.325 581 Y HN 0.735 nan 8.280 nan 0.000 0.614 582 G N 0.690 109.563 108.800 0.122 0.000 2.616 582 G HA2 0.290 4.249 3.960 -0.001 0.000 0.268 582 G HA3 0.290 4.249 3.960 -0.001 0.000 0.268 582 G C 0.812 175.757 174.900 0.074 0.000 1.213 582 G CA -0.025 45.114 45.100 0.066 0.000 0.926 582 G HN 0.703 nan 8.290 nan 0.000 0.523 583 S N -0.635 115.096 115.700 0.051 0.000 2.399 583 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 583 S C 1.794 176.421 174.600 0.044 0.000 1.022 583 S CA 1.635 59.863 58.200 0.048 0.000 0.983 583 S CB -0.245 62.975 63.200 0.033 0.000 0.803 583 S HN 0.756 nan 8.310 nan 0.000 0.480 584 K N 0.731 121.149 120.400 0.030 0.000 2.444 584 K HA 0.226 4.546 4.320 -0.001 0.000 0.193 584 K C -0.354 176.250 176.600 0.006 0.000 1.024 584 K CA 0.028 56.328 56.287 0.022 0.000 1.077 584 K CB -0.026 32.483 32.500 0.016 0.000 0.833 584 K HN 0.209 nan 8.250 nan 0.000 0.517 585 D N 1.879 122.272 120.400 -0.012 0.000 2.283 585 D HA 0.237 4.876 4.640 -0.001 0.000 0.248 585 D C -0.487 175.785 176.300 -0.046 0.000 1.072 585 D CA -0.106 53.825 54.000 -0.115 0.000 0.929 585 D CB 1.272 41.885 40.800 -0.311 0.000 1.182 585 D HN 0.089 nan 8.370 nan 0.000 0.433 586 R N 1.034 121.476 120.500 -0.095 0.000 2.725 586 R HA 0.368 4.707 4.340 -0.001 0.000 0.277 586 R C -2.494 173.874 176.300 0.114 0.000 0.987 586 R CA -1.634 54.498 56.100 0.055 0.000 0.901 586 R CB 2.497 32.835 30.300 0.064 0.000 1.207 586 R HN 0.225 nan 8.270 nan 0.000 0.463 587 P HA -0.132 nan 4.420 nan 0.000 0.268 587 P C -0.479 177.090 177.300 0.448 0.000 1.204 587 P CA -0.065 63.401 63.100 0.609 0.000 0.768 587 P CB 0.623 32.588 31.700 0.441 0.000 0.842 588 W N 5.857 127.403 121.300 0.411 0.000 2.347 588 W HA 0.168 4.827 4.660 -0.001 0.000 0.333 588 W C -1.426 175.342 176.519 0.415 0.000 1.383 588 W CA 0.271 57.755 57.345 0.231 0.000 1.283 588 W CB 0.010 29.479 29.460 0.015 0.000 1.253 588 W HN 0.271 nan 8.180 nan 0.000 0.563 589 I N 9.416 129.639 120.570 -0.578 0.000 2.466 589 I HA 0.088 4.257 4.170 -0.001 0.000 0.289 589 I C 0.666 176.504 176.117 -0.465 0.000 1.026 589 I CA -0.806 60.304 61.300 -0.316 0.000 1.078 589 I CB 1.468 39.347 38.000 -0.202 0.000 1.249 589 I HN 0.609 nan 8.210 nan 0.000 0.429 590 W N 6.197 127.356 121.300 -0.236 0.000 2.658 590 W HA 0.041 4.700 4.660 -0.001 0.000 0.263 590 W C 0.656 177.365 176.519 0.317 0.000 1.274 590 W CA 0.568 57.992 57.345 0.132 0.000 1.343 590 W CB -1.002 28.785 29.460 0.544 0.000 1.106 590 W HN 0.586 nan 8.180 nan 0.000 0.615 591 N N 1.933 120.721 118.700 0.146 0.000 2.389 591 N HA 0.167 4.906 4.740 -0.001 0.000 0.260 591 N C -0.185 175.259 175.510 -0.111 0.000 1.191 591 N CA -0.201 52.793 53.050 -0.094 0.000 0.885 591 N CB -0.913 37.438 38.487 -0.227 0.000 1.162 591 N HN 0.447 nan 8.380 nan 0.000 0.512 592 I N -4.196 116.281 120.570 -0.154 0.000 2.892 592 I HA 0.753 4.922 4.170 -0.001 0.000 0.306 592 I C -2.980 172.858 176.117 -0.465 0.000 1.078 592 I CA -2.707 58.406 61.300 -0.312 0.000 1.032 592 I CB 2.575 40.358 38.000 -0.361 0.000 1.229 592 I HN -0.303 nan 8.210 nan 0.000 0.435 593 P HA 0.330 nan 4.420 nan 0.000 0.281 593 P C -1.782 175.125 177.300 -0.654 0.000 1.249 593 P CA -0.123 62.742 63.100 -0.392 0.000 0.810 593 P CB 0.324 31.877 31.700 -0.245 0.000 1.008 594 Y N 0.413 120.705 120.300 -0.014 0.000 2.363 594 Y HA 0.321 4.870 4.550 -0.001 0.000 0.325 594 Y C 0.948 176.827 175.900 -0.036 0.000 0.984 594 Y CA -0.604 57.451 58.100 -0.075 0.000 1.248 594 Y CB 1.545 39.869 38.460 -0.227 0.000 1.116 594 Y HN 0.129 nan 8.280 nan 0.000 0.470 595 V N -1.392 118.598 119.914 0.126 0.000 3.398 595 V HA 0.321 4.440 4.120 -0.001 0.000 0.298 595 V C 1.133 177.309 176.094 0.136 0.000 1.496 595 V CA -0.149 62.221 62.300 0.117 0.000 1.044 595 V CB 0.745 32.597 31.823 0.049 0.000 0.880 595 V HN 0.420 nan 8.190 nan 0.000 0.443 596 K N 2.044 122.541 120.400 0.163 0.000 2.062 596 K HA 0.512 4.831 4.320 -0.001 0.000 0.205 596 K C 0.885 177.574 176.600 0.149 0.000 1.051 596 K CA 1.407 57.776 56.287 0.136 0.000 0.941 596 K CB 0.041 32.620 32.500 0.133 0.000 0.719 596 K HN 0.739 nan 8.250 nan 0.000 0.440 597 A N 0.916 123.862 122.820 0.211 0.000 2.455 597 A HA 0.521 4.840 4.320 -0.001 0.000 0.300 597 A C -2.785 174.961 177.584 0.270 0.000 1.040 597 A CA -1.618 50.533 52.037 0.191 0.000 0.697 597 A CB 1.191 20.278 19.000 0.145 0.000 1.265 597 A HN -0.094 nan 8.150 nan 0.000 0.407 598 P HA 0.346 nan 4.420 nan 0.000 0.276 598 P C -1.013 176.301 177.300 0.023 0.000 1.244 598 P CA -0.053 63.163 63.100 0.192 0.000 0.801 598 P CB 0.958 32.736 31.700 0.130 0.000 1.006 599 D N -0.638 119.706 120.400 -0.093 0.000 2.451 599 D HA 0.028 4.667 4.640 -0.001 0.000 0.259 599 D C 1.052 177.293 176.300 -0.097 0.000 1.201 599 D CA -0.292 53.524 54.000 -0.307 0.000 1.028 599 D CB -0.828 39.614 40.800 -0.596 0.000 1.095 599 D HN 0.361 nan 8.370 nan 0.000 0.539 600 T N -3.550 110.948 114.554 -0.094 0.000 3.025 600 T HA -0.171 4.179 4.350 -0.001 0.000 0.270 600 T C 1.142 175.747 174.700 -0.159 0.000 1.126 600 T CA 1.058 63.098 62.100 -0.099 0.000 1.105 600 T CB -0.577 68.219 68.868 -0.120 0.000 0.884 600 T HN 0.496 nan 8.240 nan 0.000 0.522 601 H N 0.273 119.323 119.070 -0.033 0.000 2.622 601 H HA 0.358 4.913 4.556 -0.001 0.000 0.269 601 H C 1.966 177.314 175.328 0.033 0.000 0.977 601 H CA 0.277 56.332 56.048 0.011 0.000 1.179 601 H CB 0.607 30.388 29.762 0.033 0.000 1.458 601 H HN 0.593 nan 8.280 nan 0.000 0.531 602 G N 1.249 110.118 108.800 0.115 0.000 2.179 602 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 602 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 602 G C -0.038 174.948 174.900 0.143 0.000 0.990 602 G CA -0.335 44.825 45.100 0.100 0.000 0.646 602 G HN 0.247 nan 8.290 nan 0.000 0.517 603 N N 0.282 119.101 118.700 0.198 0.000 2.477 603 N HA 0.778 5.517 4.740 -0.001 0.000 0.284 603 N C 0.608 176.368 175.510 0.418 0.000 1.182 603 N CA -0.301 52.907 53.050 0.265 0.000 0.949 603 N CB 0.809 39.464 38.487 0.279 0.000 1.204 603 N HN 0.104 nan 8.380 nan 0.000 0.526 604 M N -0.275 119.562 119.600 0.396 0.000 2.705 604 M HA 0.389 4.869 4.480 -0.001 0.000 0.272 604 M C -0.348 176.191 176.300 0.398 0.000 1.172 604 M CA -0.541 55.018 55.300 0.432 0.000 0.901 604 M CB 1.378 34.116 32.600 0.230 0.000 1.516 604 M HN 0.489 nan 8.290 nan 0.000 0.530 605 W N 1.633 122.870 121.300 -0.106 0.000 2.554 605 W HA 0.625 5.284 4.660 -0.001 0.000 0.324 605 W C -2.191 174.277 176.519 -0.086 0.000 1.018 605 W CA -0.592 56.692 57.345 -0.101 0.000 1.243 605 W CB 1.318 30.622 29.460 -0.260 0.000 1.345 605 W HN 0.303 nan 8.180 nan 0.000 0.441 606 V N 6.795 126.412 119.914 -0.495 0.000 2.380 606 V HA 0.232 4.351 4.120 -0.001 0.000 0.272 606 V C -1.677 174.059 176.094 -0.597 0.000 1.011 606 V CA -1.266 60.774 62.300 -0.432 0.000 0.826 606 V CB 0.565 32.248 31.823 -0.233 0.000 1.040 606 V HN 0.469 nan 8.190 nan 0.000 0.441 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 62.771 63.100 -0.549 0.000 0.800 607 P CB 0.000 31.464 31.700 -0.393 0.000 0.726