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 1u7w_1_B DATA FIRST_RESID 181 DATA SEQUENCE SPVNDLKHLN IMITAGPTRE PLDPVRYISD HSSGKMGFAI AAAAARRGAN DATA SEQUENCE VTLVSGPVSL PTPPFVKRVD VMTALEMEAA VNASVQQQNI FIGCAAVADY DATA SEQUENCE RAATVAPEKX XXXXXXXXEL TIKMVKNPDI VAGVAALKDH RPYVVGFAAE DATA SEQUENCE TNNVEEYARQ KRIRKNLDLI CANXXXXXXX XXXXXXXALH LFWQDGDKVL DATA SEQUENCE PLERKELLGQ LLLDEIVTRY DEKNRR 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 181 S HA 0.000 nan 4.470 nan 0.000 0.327 181 S C 0.000 174.622 174.600 0.037 0.000 1.055 181 S CA 0.000 58.220 58.200 0.033 0.000 1.107 181 S CB 0.000 63.238 63.200 0.064 0.000 0.593 182 P HA 0.561 nan 4.420 nan 0.000 0.312 182 P C -0.377 176.935 177.300 0.021 0.000 1.308 182 P CA -0.532 62.581 63.100 0.023 0.000 0.743 182 P CB 0.237 31.946 31.700 0.015 0.000 1.364 183 V N -0.325 119.592 119.914 0.005 0.000 2.997 183 V HA 0.221 4.341 4.120 0.000 0.000 0.311 183 V C 0.010 176.091 176.094 -0.022 0.000 1.066 183 V CA -0.801 61.493 62.300 -0.008 0.000 1.039 183 V CB 0.675 32.490 31.823 -0.012 0.000 1.081 183 V HN 0.501 nan 8.190 nan 0.000 0.467 184 N N 3.132 121.805 118.700 -0.044 0.000 2.949 184 N HA 0.223 4.963 4.740 0.000 0.000 0.243 184 N C -0.726 174.733 175.510 -0.085 0.000 1.113 184 N CA -0.121 52.886 53.050 -0.071 0.000 0.980 184 N CB 0.333 38.757 38.487 -0.105 0.000 1.256 184 N HN 0.788 nan 8.380 nan 0.000 0.508 185 D N 1.002 121.364 120.400 -0.063 0.000 2.339 185 D HA -0.037 4.603 4.640 0.000 0.000 0.217 185 D C 0.706 176.966 176.300 -0.065 0.000 1.050 185 D CA 0.214 54.181 54.000 -0.055 0.000 0.856 185 D CB 0.213 40.997 40.800 -0.026 0.000 0.922 185 D HN 0.383 nan 8.370 nan 0.000 0.518 186 L N 0.386 121.555 121.223 -0.090 0.000 3.110 186 L HA 0.273 4.613 4.340 0.000 0.000 0.266 186 L C 1.617 178.403 176.870 -0.139 0.000 1.257 186 L CA -0.341 54.445 54.840 -0.091 0.000 1.038 186 L CB 0.260 42.273 42.059 -0.077 0.000 1.395 186 L HN -0.028 nan 8.230 nan 0.000 0.566 187 K N -1.619 118.636 120.400 -0.242 0.000 2.362 187 K HA -0.089 4.231 4.320 0.000 0.000 0.200 187 K C 1.211 177.627 176.600 -0.307 0.000 1.046 187 K CA 0.982 57.091 56.287 -0.297 0.000 0.952 187 K CB -0.079 32.203 32.500 -0.363 0.000 0.753 187 K HN 0.352 nan 8.250 nan 0.000 0.466 188 H N -0.014 119.032 119.070 -0.040 0.000 2.539 188 H HA 0.175 4.731 4.556 0.000 0.000 0.269 188 H C -0.203 175.101 175.328 -0.040 0.000 0.980 188 H CA -0.190 55.840 56.048 -0.030 0.000 1.152 188 H CB 0.222 29.977 29.762 -0.012 0.000 1.407 188 H HN 0.058 nan 8.280 nan 0.000 0.564 189 L N 1.681 122.907 121.223 0.005 0.000 2.307 189 L HA 0.202 4.542 4.340 0.000 0.000 0.282 189 L C 0.011 176.848 176.870 -0.055 0.000 1.051 189 L CA -0.351 54.456 54.840 -0.056 0.000 0.804 189 L CB 1.163 43.144 42.059 -0.130 0.000 1.197 189 L HN -0.023 nan 8.230 nan 0.000 0.431 190 N N 3.675 122.346 118.700 -0.048 0.000 2.417 190 N HA 0.615 5.355 4.740 0.000 0.000 0.274 190 N C -1.140 174.347 175.510 -0.038 0.000 0.987 190 N CA -0.191 52.842 53.050 -0.028 0.000 0.912 190 N CB 1.369 39.856 38.487 0.000 0.000 1.177 190 N HN 0.373 nan 8.380 nan 0.000 0.490 191 I N 1.934 122.480 120.570 -0.040 0.000 2.466 191 I HA 0.383 4.553 4.170 0.000 0.000 0.289 191 I C -0.598 175.498 176.117 -0.034 0.000 1.026 191 I CA -0.593 60.681 61.300 -0.044 0.000 1.078 191 I CB 1.978 39.932 38.000 -0.076 0.000 1.249 191 I HN 0.285 nan 8.210 nan 0.000 0.429 192 M N 7.338 126.931 119.600 -0.012 0.000 2.404 192 M HA 0.658 5.138 4.480 0.000 0.000 0.338 192 M C -1.644 174.514 176.300 -0.237 0.000 1.150 192 M CA -0.371 54.913 55.300 -0.028 0.000 1.016 192 M CB 1.806 34.504 32.600 0.164 0.000 1.672 192 M HN 0.489 nan 8.290 nan 0.000 0.448 193 I N 3.224 123.649 120.570 -0.242 0.000 2.569 193 I HA 0.350 4.520 4.170 0.000 0.000 0.290 193 I C -0.402 175.569 176.117 -0.244 0.000 1.088 193 I CA -0.826 60.279 61.300 -0.326 0.000 1.047 193 I CB 2.533 40.397 38.000 -0.227 0.000 1.237 193 I HN 0.688 nan 8.210 nan 0.000 0.421 194 T N 2.255 116.652 114.554 -0.262 0.000 2.867 194 T HA 0.898 5.248 4.350 0.000 0.000 0.282 194 T C -0.376 174.271 174.700 -0.088 0.000 1.000 194 T CA -0.654 61.391 62.100 -0.092 0.000 1.042 194 T CB 2.222 71.100 68.868 0.018 0.000 0.973 194 T HN 0.798 nan 8.240 nan 0.000 0.465 195 A N 1.148 123.959 122.820 -0.015 0.000 2.587 195 A HA 0.978 5.298 4.320 0.000 0.000 0.293 195 A C 0.369 178.002 177.584 0.082 0.000 1.087 195 A CA -0.213 51.846 52.037 0.037 0.000 0.692 195 A CB 1.047 20.135 19.000 0.147 0.000 1.291 195 A HN 2.379 nan 8.150 nan 0.000 0.407 196 G N 0.481 109.314 108.800 0.055 0.000 2.829 196 G HA2 0.039 3.999 3.960 0.000 0.000 0.628 196 G HA3 0.039 3.999 3.960 0.000 0.000 0.628 196 G C -2.819 172.094 174.900 0.021 0.000 1.412 196 G CA -0.174 44.947 45.100 0.034 0.000 0.864 196 G HN 0.959 nan 8.290 nan 0.000 0.544 197 P HA 0.534 nan 4.420 nan 0.000 0.281 197 P C -0.391 176.908 177.300 -0.003 0.000 1.281 197 P CA -0.097 63.009 63.100 0.010 0.000 0.811 197 P CB 1.708 33.414 31.700 0.010 0.000 1.154 198 T N 0.596 115.149 114.554 -0.002 0.000 2.863 198 T HA 0.429 4.779 4.350 0.000 0.000 0.285 198 T C -0.376 174.309 174.700 -0.026 0.000 1.009 198 T CA -0.552 61.541 62.100 -0.012 0.000 0.989 198 T CB 0.712 69.585 68.868 0.008 0.000 1.004 198 T HN 0.262 nan 8.240 nan 0.000 0.455 199 R N 2.620 123.077 120.500 -0.072 0.000 2.393 199 R HA 0.363 4.703 4.340 0.000 0.000 0.315 199 R C -0.780 175.516 176.300 -0.008 0.000 0.952 199 R CA -0.848 55.193 56.100 -0.098 0.000 0.842 199 R CB 1.276 31.323 30.300 -0.423 0.000 1.163 199 R HN 0.462 nan 8.270 nan 0.000 0.450 200 E N 4.987 125.241 120.200 0.089 0.000 2.055 200 E HA 0.215 4.565 4.350 0.000 0.000 0.274 200 E C -2.252 174.428 176.600 0.134 0.000 0.949 200 E CA -2.178 54.276 56.400 0.089 0.000 0.775 200 E CB 1.292 31.048 29.700 0.092 0.000 1.097 200 E HN 0.333 nan 8.360 nan 0.000 0.404 201 P HA 0.183 nan 4.420 nan 0.000 0.277 201 P C 0.313 177.665 177.300 0.087 0.000 1.240 201 P CA -0.302 62.873 63.100 0.126 0.000 0.798 201 P CB 1.429 33.179 31.700 0.084 0.000 0.979 202 L N 0.164 121.434 121.223 0.078 0.000 2.642 202 L HA 0.218 4.558 4.340 0.000 0.000 0.233 202 L C 0.542 177.434 176.870 0.036 0.000 1.077 202 L CA 0.410 55.277 54.840 0.045 0.000 0.879 202 L CB -0.173 41.902 42.059 0.028 0.000 1.151 202 L HN 0.461 nan 8.230 nan 0.000 0.495 203 D N -3.399 117.028 120.400 0.044 0.000 2.779 203 D HA 0.197 4.837 4.640 0.000 0.000 0.331 203 D C -2.506 173.821 176.300 0.046 0.000 1.331 203 D CA -1.326 52.695 54.000 0.035 0.000 0.866 203 D CB 0.425 41.239 40.800 0.024 0.000 1.409 203 D HN -0.390 nan 8.370 nan 0.000 0.486 204 P HA -0.006 nan 4.420 nan 0.000 0.228 204 P C 0.978 178.312 177.300 0.057 0.000 1.151 204 P CA 1.052 64.176 63.100 0.040 0.000 0.770 204 P CB 0.242 31.959 31.700 0.028 0.000 0.786 205 V N -3.696 116.255 119.914 0.061 0.000 3.090 205 V HA 0.183 4.303 4.120 0.000 0.000 0.237 205 V C 0.985 177.140 176.094 0.101 0.000 1.209 205 V CA 0.123 62.468 62.300 0.075 0.000 1.209 205 V CB -0.498 31.350 31.823 0.041 0.000 0.971 205 V HN -0.125 nan 8.190 nan 0.000 0.477 206 R N 1.111 121.647 120.500 0.059 0.000 2.410 206 R HA 0.605 4.945 4.340 0.000 0.000 0.288 206 R C -0.935 175.416 176.300 0.085 0.000 1.051 206 R CA -0.227 55.874 56.100 0.001 0.000 1.021 206 R CB 1.101 31.380 30.300 -0.035 0.000 1.032 206 R HN 0.615 nan 8.270 nan 0.000 0.481 207 Y N -1.243 119.055 120.300 -0.003 0.000 2.655 207 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 207 Y C -1.121 174.775 175.900 -0.007 0.000 1.154 207 Y CA -1.392 56.706 58.100 -0.002 0.000 1.055 207 Y CB 1.201 39.659 38.460 -0.002 0.000 1.295 207 Y HN 0.342 nan 8.280 nan 0.000 0.465 208 I N 2.143 122.835 120.570 0.204 0.000 2.493 208 I HA 0.676 4.846 4.170 0.000 0.000 0.298 208 I C -0.358 175.900 176.117 0.235 0.000 0.998 208 I CA -0.627 60.740 61.300 0.111 0.000 1.137 208 I CB 2.010 40.057 38.000 0.078 0.000 1.310 208 I HN 0.769 nan 8.210 nan 0.000 0.445 209 S N 3.603 119.387 115.700 0.140 0.000 2.587 209 S HA 0.422 4.892 4.470 0.000 0.000 0.269 209 S C -1.745 172.848 174.600 -0.011 0.000 1.154 209 S CA -0.726 57.545 58.200 0.118 0.000 0.824 209 S CB 1.836 65.184 63.200 0.246 0.000 1.118 209 S HN 0.541 nan 8.310 nan 0.000 0.462 210 D N 1.031 121.420 120.400 -0.019 0.000 2.387 210 D HA 0.442 5.082 4.640 0.000 0.000 0.255 210 D C -0.595 175.652 176.300 -0.088 0.000 1.081 210 D CA -0.116 53.849 54.000 -0.057 0.000 0.994 210 D CB 0.457 41.270 40.800 0.022 0.000 1.127 210 D HN 0.493 nan 8.370 nan 0.000 0.513 211 H N 0.179 119.280 119.070 0.052 0.000 2.580 211 H HA 0.499 5.055 4.556 0.000 0.000 0.322 211 H C -0.373 174.973 175.328 0.029 0.000 1.082 211 H CA 0.140 56.212 56.048 0.041 0.000 1.383 211 H CB 1.148 30.932 29.762 0.036 0.000 1.450 211 H HN 0.091 nan 8.280 nan 0.000 0.505 212 S N 0.969 116.749 115.700 0.134 0.000 2.604 212 S HA 0.079 4.549 4.470 0.000 0.000 0.296 212 S C 0.458 175.070 174.600 0.021 0.000 1.097 212 S CA -0.196 58.041 58.200 0.062 0.000 0.883 212 S CB 0.627 63.850 63.200 0.039 0.000 1.081 212 S HN 0.673 nan 8.310 nan 0.000 0.448 213 S N 2.487 118.179 115.700 -0.013 0.000 2.511 213 S HA 0.440 4.910 4.470 0.000 0.000 0.214 213 S C 1.548 176.072 174.600 -0.126 0.000 0.997 213 S CA 0.846 59.009 58.200 -0.062 0.000 0.908 213 S CB 0.282 63.444 63.200 -0.064 0.000 0.803 213 S HN 2.387 nan 8.310 nan 0.000 0.504 214 G N 1.953 110.705 108.800 -0.080 0.000 2.179 214 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 214 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 214 G C 0.793 175.658 174.900 -0.058 0.000 0.977 214 G CA 0.596 45.659 45.100 -0.062 0.000 0.641 214 G HN 0.548 nan 8.290 nan 0.000 0.533 215 K N -0.944 119.401 120.400 -0.092 0.000 2.147 215 K HA 0.078 4.398 4.320 0.000 0.000 0.205 215 K C 2.441 179.050 176.600 0.014 0.000 1.049 215 K CA 1.669 57.925 56.287 -0.052 0.000 0.936 215 K CB -0.165 32.302 32.500 -0.056 0.000 0.722 215 K HN 0.460 nan 8.250 nan 0.000 0.446 216 M N 0.467 120.055 119.600 -0.021 0.000 2.156 216 M HA -0.017 4.463 4.480 0.000 0.000 0.264 216 M C 1.913 178.176 176.300 -0.062 0.000 1.067 216 M CA 1.654 56.924 55.300 -0.050 0.000 1.131 216 M CB -0.398 32.116 32.600 -0.144 0.000 1.368 216 M HN 0.140 nan 8.290 nan 0.000 0.416 217 G N -0.820 107.950 108.800 -0.051 0.000 2.414 217 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 217 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 217 G C 1.238 176.176 174.900 0.064 0.000 1.188 217 G CA 0.640 45.718 45.100 -0.038 0.000 0.783 217 G HN 0.453 nan 8.290 nan 0.000 0.537 218 F N 1.995 121.894 119.950 -0.086 0.000 2.161 218 F HA -0.011 4.516 4.527 0.000 0.000 0.300 218 F C 3.012 178.781 175.800 -0.051 0.000 1.089 218 F CA 0.792 58.755 58.000 -0.061 0.000 1.282 218 F CB -0.466 38.503 39.000 -0.051 0.000 1.010 218 F HN 0.248 nan 8.300 nan 0.000 0.485 219 A N 0.105 123.007 122.820 0.136 0.000 1.898 219 A HA -0.128 4.192 4.320 0.000 0.000 0.216 219 A C 2.267 179.870 177.584 0.032 0.000 1.181 219 A CA 1.559 53.637 52.037 0.067 0.000 0.620 219 A CB -0.997 18.033 19.000 0.050 0.000 0.819 219 A HN 0.381 nan 8.150 nan 0.000 0.442 220 I N -0.355 120.225 120.570 0.015 0.000 2.315 220 I HA -0.220 3.950 4.170 0.000 0.000 0.248 220 I C 2.935 179.034 176.117 -0.029 0.000 1.117 220 I CA 0.823 62.123 61.300 0.001 0.000 1.404 220 I CB -0.364 37.637 38.000 0.001 0.000 1.071 220 I HN 0.352 nan 8.210 nan 0.000 0.419 221 A N 1.127 123.909 122.820 -0.063 0.000 1.858 221 A HA -0.206 4.114 4.320 0.000 0.000 0.216 221 A C 2.606 180.156 177.584 -0.058 0.000 1.190 221 A CA 2.040 54.017 52.037 -0.099 0.000 0.617 221 A CB -1.015 17.864 19.000 -0.202 0.000 0.827 221 A HN 0.406 nan 8.150 nan 0.000 0.443 222 A N -0.093 122.706 122.820 -0.036 0.000 1.873 222 A HA 0.014 4.334 4.320 0.000 0.000 0.218 222 A C 2.550 180.131 177.584 -0.004 0.000 1.193 222 A CA 2.776 54.804 52.037 -0.015 0.000 0.629 222 A CB -1.246 17.758 19.000 0.007 0.000 0.826 222 A HN 1.258 nan 8.150 nan 0.000 0.447 223 A N -0.648 122.171 122.820 -0.001 0.000 1.940 223 A HA 0.147 4.467 4.320 0.000 0.000 0.219 223 A C 2.450 180.033 177.584 -0.003 0.000 1.176 223 A CA 2.245 54.283 52.037 0.002 0.000 0.631 223 A CB -0.851 18.151 19.000 0.004 0.000 0.814 223 A HN 1.111 nan 8.150 nan 0.000 0.446 224 A N -0.450 122.362 122.820 -0.014 0.000 1.898 224 A HA 0.337 4.657 4.320 0.000 0.000 0.214 224 A C 2.479 180.060 177.584 -0.005 0.000 1.183 224 A CA 1.563 53.586 52.037 -0.023 0.000 0.622 224 A CB -0.931 18.044 19.000 -0.042 0.000 0.824 224 A HN 0.977 nan 8.150 nan 0.000 0.444 225 A N -0.039 122.790 122.820 0.015 0.000 1.902 225 A HA -0.174 4.146 4.320 0.000 0.000 0.217 225 A C 2.179 179.845 177.584 0.137 0.000 1.181 225 A CA 1.483 53.567 52.037 0.078 0.000 0.623 225 A CB -0.514 18.538 19.000 0.087 0.000 0.818 225 A HN 0.482 nan 8.150 nan 0.000 0.443 226 R N -0.873 119.682 120.500 0.092 0.000 2.249 226 R HA -0.039 4.301 4.340 0.000 0.000 0.230 226 R C 0.953 177.291 176.300 0.064 0.000 1.121 226 R CA 1.076 57.234 56.100 0.096 0.000 0.997 226 R CB -0.115 30.211 30.300 0.043 0.000 0.867 226 R HN 0.456 nan 8.270 nan 0.000 0.465 227 R N -1.155 119.361 120.500 0.027 0.000 2.586 227 R HA 0.154 4.494 4.340 0.000 0.000 0.336 227 R C 0.679 176.956 176.300 -0.038 0.000 1.060 227 R CA 0.412 56.508 56.100 -0.007 0.000 1.079 227 R CB 1.279 31.568 30.300 -0.018 0.000 1.317 227 R HN 0.279 nan 8.270 nan 0.000 0.568 228 G N 0.662 109.439 108.800 -0.038 0.000 2.225 228 G HA2 -0.343 3.618 3.960 0.000 0.000 0.254 228 G HA3 -0.343 3.618 3.960 0.000 0.000 0.254 228 G C 0.420 175.259 174.900 -0.102 0.000 0.988 228 G CA -0.020 45.021 45.100 -0.098 0.000 0.625 228 G HN 0.519 nan 8.290 nan 0.000 0.527 229 A N 0.034 122.811 122.820 -0.072 0.000 2.520 229 A HA 0.463 4.783 4.320 0.000 0.000 0.235 229 A C 0.585 178.133 177.584 -0.060 0.000 1.065 229 A CA 0.795 52.788 52.037 -0.072 0.000 0.764 229 A CB 0.063 19.023 19.000 -0.067 0.000 1.002 229 A HN 0.849 nan 8.150 nan 0.000 0.502 230 N N 1.923 120.588 118.700 -0.058 0.000 2.482 230 N HA 0.344 5.084 4.740 0.000 0.000 0.242 230 N C -1.009 174.479 175.510 -0.036 0.000 1.100 230 N CA -0.464 52.559 53.050 -0.044 0.000 0.946 230 N CB 0.304 38.768 38.487 -0.039 0.000 1.227 230 N HN 0.337 nan 8.380 nan 0.000 0.508 231 V N 3.096 122.991 119.914 -0.032 0.000 2.407 231 V HA 0.242 4.362 4.120 0.000 0.000 0.278 231 V C 0.297 176.362 176.094 -0.049 0.000 1.037 231 V CA -0.342 61.931 62.300 -0.045 0.000 0.900 231 V CB 1.328 33.120 31.823 -0.052 0.000 0.983 231 V HN 0.540 nan 8.190 nan 0.000 0.459 232 T N 6.526 121.049 114.554 -0.053 0.000 2.770 232 T HA 0.536 4.886 4.350 0.000 0.000 0.283 232 T C -0.625 174.024 174.700 -0.086 0.000 0.988 232 T CA -0.259 61.811 62.100 -0.050 0.000 0.957 232 T CB 1.245 70.105 68.868 -0.014 0.000 0.930 232 T HN 0.394 nan 8.240 nan 0.000 0.443 233 L N 5.557 126.707 121.223 -0.121 0.000 2.324 233 L HA 0.537 4.877 4.340 0.000 0.000 0.274 233 L C -0.797 175.998 176.870 -0.126 0.000 1.012 233 L CA -0.563 54.167 54.840 -0.183 0.000 0.859 233 L CB 0.886 42.744 42.059 -0.334 0.000 1.224 233 L HN 0.425 nan 8.230 nan 0.000 0.429 234 V N 4.110 123.982 119.914 -0.070 0.000 2.372 234 V HA 0.434 4.554 4.120 0.000 0.000 0.261 234 V C 0.498 176.586 176.094 -0.009 0.000 1.055 234 V CA -0.111 62.180 62.300 -0.015 0.000 0.930 234 V CB 0.643 32.488 31.823 0.037 0.000 1.031 234 V HN 0.833 nan 8.190 nan 0.000 0.479 235 S N 3.950 119.657 115.700 0.010 0.000 2.501 235 S HA 0.814 5.284 4.470 0.000 0.000 0.301 235 S C 0.291 174.935 174.600 0.073 0.000 1.096 235 S CA -0.058 58.188 58.200 0.077 0.000 1.063 235 S CB 1.614 64.916 63.200 0.170 0.000 1.042 235 S HN 0.902 nan 8.310 nan 0.000 0.494 236 G N 2.405 111.249 108.800 0.073 0.000 2.535 236 G HA2 0.547 4.507 3.960 0.000 0.000 0.303 236 G HA3 0.547 4.507 3.960 0.000 0.000 0.303 236 G C -2.771 172.144 174.900 0.024 0.000 1.237 236 G CA -1.757 43.361 45.100 0.030 0.000 0.986 236 G HN 0.603 nan 8.290 nan 0.000 0.494 237 P HA 0.114 nan 4.420 nan 0.000 0.256 237 P C -0.085 177.190 177.300 -0.041 0.000 1.189 237 P CA 0.378 63.455 63.100 -0.038 0.000 0.808 237 P CB 0.350 31.996 31.700 -0.090 0.000 0.793 238 V N 0.804 120.691 119.914 -0.045 0.000 3.160 238 V HA 0.661 4.781 4.120 0.000 0.000 0.310 238 V C -0.081 175.941 176.094 -0.120 0.000 1.181 238 V CA -1.029 61.204 62.300 -0.111 0.000 1.047 238 V CB 2.041 33.728 31.823 -0.226 0.000 1.068 238 V HN 0.271 nan 8.190 nan 0.000 0.441 239 S N 2.239 117.843 115.700 -0.159 0.000 2.222 239 S HA 0.733 5.203 4.470 0.000 0.000 0.173 239 S C -0.556 173.934 174.600 -0.184 0.000 1.466 239 S CA -0.356 57.770 58.200 -0.123 0.000 1.184 239 S CB -0.665 62.485 63.200 -0.083 0.000 1.168 239 S HN 0.591 nan 8.310 nan 0.000 0.475 240 L N 2.426 123.499 121.223 -0.249 0.000 2.445 240 L HA 0.606 4.946 4.340 0.000 0.000 0.262 240 L C -2.448 174.382 176.870 -0.066 0.000 0.974 240 L CA -2.265 52.395 54.840 -0.299 0.000 0.822 240 L CB 2.471 44.042 42.059 -0.813 0.000 1.339 240 L HN 0.190 nan 8.230 nan 0.000 0.409 241 P HA 0.146 nan 4.420 nan 0.000 0.274 241 P C -0.639 176.805 177.300 0.240 0.000 1.231 241 P CA -0.299 62.858 63.100 0.095 0.000 0.790 241 P CB 0.773 32.495 31.700 0.036 0.000 0.951 242 T N 4.070 118.730 114.554 0.176 0.000 2.799 242 T HA 0.229 4.579 4.350 0.000 0.000 0.296 242 T C -1.954 172.763 174.700 0.028 0.000 0.947 242 T CA -0.546 61.617 62.100 0.105 0.000 1.141 242 T CB -0.558 68.324 68.868 0.023 0.000 0.891 242 T HN 0.358 nan 8.240 nan 0.000 0.533 243 P HA 0.161 nan 4.420 nan 0.000 0.269 243 P C -2.364 174.870 177.300 -0.109 0.000 1.217 243 P CA -1.257 61.818 63.100 -0.042 0.000 0.783 243 P CB -0.286 31.388 31.700 -0.042 0.000 0.898 244 P HA 0.049 nan 4.420 nan 0.000 0.271 244 P C -0.344 176.749 177.300 -0.345 0.000 1.216 244 P CA 0.231 63.082 63.100 -0.416 0.000 0.771 244 P CB 0.027 31.309 31.700 -0.697 0.000 0.864 245 F N -1.002 118.928 119.950 -0.033 0.000 2.795 245 F HA -0.173 4.354 4.527 0.000 0.000 0.297 245 F C 0.018 175.786 175.800 -0.053 0.000 0.699 245 F CA -0.095 57.881 58.000 -0.040 0.000 1.384 245 F CB -2.463 36.514 39.000 -0.040 0.000 1.672 245 F HN 0.044 nan 8.300 nan 0.000 0.345 246 V N 1.107 121.064 119.914 0.072 0.000 2.384 246 V HA 0.249 4.369 4.120 0.000 0.000 0.287 246 V C 0.547 176.626 176.094 -0.025 0.000 1.020 246 V CA -1.283 61.014 62.300 -0.005 0.000 0.850 246 V CB 1.876 33.648 31.823 -0.083 0.000 0.987 246 V HN 0.182 nan 8.190 nan 0.000 0.436 247 K N 6.008 126.394 120.400 -0.023 0.000 2.349 247 K HA 0.315 4.635 4.320 0.000 0.000 0.289 247 K C -0.016 176.551 176.600 -0.056 0.000 1.064 247 K CA -0.351 55.921 56.287 -0.025 0.000 0.947 247 K CB 0.482 32.973 32.500 -0.016 0.000 1.007 247 K HN 0.700 nan 8.250 nan 0.000 0.478 248 R N 3.759 124.227 120.500 -0.052 0.000 2.387 248 R HA 0.310 4.650 4.340 0.000 0.000 0.314 248 R C -1.524 174.755 176.300 -0.034 0.000 0.958 248 R CA -0.682 55.376 56.100 -0.070 0.000 0.846 248 R CB 1.423 31.678 30.300 -0.075 0.000 1.147 248 R HN 0.374 nan 8.270 nan 0.000 0.447 249 V N 4.373 124.268 119.914 -0.032 0.000 2.384 249 V HA 0.254 4.374 4.120 0.000 0.000 0.287 249 V C -0.809 175.286 176.094 0.001 0.000 1.020 249 V CA -0.739 61.556 62.300 -0.009 0.000 0.850 249 V CB 1.663 33.484 31.823 -0.003 0.000 0.987 249 V HN 0.855 nan 8.190 nan 0.000 0.436 250 D N 3.305 123.711 120.400 0.010 0.000 2.177 250 D HA 0.640 5.280 4.640 0.000 0.000 0.247 250 D C -0.236 176.070 176.300 0.011 0.000 1.063 250 D CA -0.142 53.869 54.000 0.018 0.000 0.867 250 D CB 2.154 42.967 40.800 0.022 0.000 1.168 250 D HN 0.546 nan 8.370 nan 0.000 0.445 251 V N -0.577 119.344 119.914 0.011 0.000 3.181 251 V HA 0.465 4.585 4.120 0.000 0.000 0.308 251 V C -0.229 175.860 176.094 -0.009 0.000 1.214 251 V CA -0.806 61.496 62.300 0.003 0.000 1.053 251 V CB 2.230 34.059 31.823 0.010 0.000 1.069 251 V HN 0.459 nan 8.190 nan 0.000 0.441 252 M N 0.994 120.583 119.600 -0.018 0.000 2.971 252 M HA 0.234 4.714 4.480 0.000 0.000 0.238 252 M C 1.038 177.316 176.300 -0.036 0.000 1.582 252 M CA 1.354 56.629 55.300 -0.042 0.000 1.223 252 M CB 0.239 32.806 32.600 -0.055 0.000 1.238 252 M HN 1.022 nan 8.290 nan 0.000 0.568 253 T N -1.407 113.137 114.554 -0.018 0.000 2.927 253 T HA 0.646 4.996 4.350 0.000 0.000 0.281 253 T C 1.147 175.850 174.700 0.004 0.000 0.998 253 T CA -0.078 62.019 62.100 -0.006 0.000 1.019 253 T CB 2.094 70.962 68.868 0.001 0.000 1.061 253 T HN 0.200 nan 8.240 nan 0.000 0.518 254 A N 0.997 123.822 122.820 0.008 0.000 1.940 254 A HA 0.048 4.368 4.320 0.000 0.000 0.219 254 A C 2.293 179.882 177.584 0.008 0.000 1.176 254 A CA 1.292 53.335 52.037 0.010 0.000 0.631 254 A CB -1.077 17.926 19.000 0.004 0.000 0.814 254 A HN 0.847 nan 8.150 nan 0.000 0.446 255 L N -1.148 120.079 121.223 0.007 0.000 2.109 255 L HA -0.159 4.181 4.340 0.000 0.000 0.207 255 L C 2.548 179.421 176.870 0.006 0.000 1.086 255 L CA 1.430 56.272 54.840 0.005 0.000 0.760 255 L CB -0.464 41.599 42.059 0.006 0.000 0.910 255 L HN 0.461 nan 8.230 nan 0.000 0.437 256 E N -0.302 119.902 120.200 0.007 0.000 2.107 256 E HA -0.247 4.103 4.350 0.000 0.000 0.191 256 E C 2.169 178.777 176.600 0.014 0.000 0.982 256 E CA 1.092 57.497 56.400 0.008 0.000 0.809 256 E CB -0.064 29.638 29.700 0.005 0.000 0.756 256 E HN 0.380 nan 8.360 nan 0.000 0.459 257 M N 0.994 120.605 119.600 0.018 0.000 2.086 257 M HA -0.238 4.242 4.480 0.000 0.000 0.261 257 M C 2.325 178.647 176.300 0.037 0.000 1.067 257 M CA 1.658 56.978 55.300 0.033 0.000 1.116 257 M CB 0.022 32.646 32.600 0.040 0.000 1.348 257 M HN 0.012 nan 8.290 nan 0.000 0.407 258 E N -0.082 120.131 120.200 0.021 0.000 2.077 258 E HA -0.217 4.133 4.350 0.000 0.000 0.193 258 E C 1.772 178.372 176.600 0.001 0.000 0.989 258 E CA 1.411 57.814 56.400 0.006 0.000 0.800 258 E CB -0.113 29.583 29.700 -0.006 0.000 0.746 258 E HN 0.642 nan 8.360 nan 0.000 0.452 259 A N 1.220 124.042 122.820 0.004 0.000 1.898 259 A HA -0.037 4.283 4.320 0.000 0.000 0.216 259 A C 2.397 179.986 177.584 0.008 0.000 1.181 259 A CA 1.704 53.742 52.037 0.003 0.000 0.620 259 A CB -0.690 18.312 19.000 0.003 0.000 0.819 259 A HN 0.411 nan 8.150 nan 0.000 0.442 260 A N -0.697 122.134 122.820 0.017 0.000 1.933 260 A HA 0.032 4.352 4.320 0.000 0.000 0.218 260 A C 2.201 179.807 177.584 0.037 0.000 1.175 260 A CA 1.714 53.765 52.037 0.024 0.000 0.628 260 A CB -0.751 18.265 19.000 0.027 0.000 0.814 260 A HN 0.355 nan 8.150 nan 0.000 0.444 261 V N 0.808 120.749 119.914 0.046 0.000 2.379 261 V HA -0.185 3.935 4.120 0.000 0.000 0.245 261 V C 2.032 178.129 176.094 0.005 0.000 1.044 261 V CA 1.993 64.330 62.300 0.061 0.000 1.036 261 V CB -0.807 31.056 31.823 0.067 0.000 0.664 261 V HN 0.544 nan 8.190 nan 0.000 0.453 262 N N 0.584 119.275 118.700 -0.016 0.000 2.396 262 N HA -0.010 4.730 4.740 0.000 0.000 0.180 262 N C 1.789 177.294 175.510 -0.008 0.000 1.028 262 N CA 1.198 54.232 53.050 -0.026 0.000 0.893 262 N CB -0.371 38.099 38.487 -0.028 0.000 0.967 262 N HN 0.462 nan 8.380 nan 0.000 0.440 263 A N 0.383 123.204 122.820 0.002 0.000 2.024 263 A HA -0.097 4.223 4.320 0.000 0.000 0.220 263 A C 1.665 179.252 177.584 0.005 0.000 1.164 263 A CA 1.977 54.016 52.037 0.004 0.000 0.643 263 A CB -0.172 18.833 19.000 0.007 0.000 0.806 263 A HN 0.382 nan 8.150 nan 0.000 0.451 264 S N -3.110 112.597 115.700 0.013 0.000 3.004 264 S HA 0.099 4.569 4.470 0.000 0.000 0.244 264 S C 0.776 175.394 174.600 0.030 0.000 0.870 264 S CA 0.514 58.722 58.200 0.014 0.000 1.267 264 S CB -0.559 62.650 63.200 0.015 0.000 1.208 264 S HN 0.598 nan 8.310 nan 0.000 0.624 265 V N 2.160 122.092 119.914 0.029 0.000 2.720 265 V HA -0.071 4.049 4.120 0.000 0.000 0.256 265 V C 1.954 178.075 176.094 0.045 0.000 1.082 265 V CA 2.123 64.451 62.300 0.047 0.000 1.101 265 V CB -0.540 31.252 31.823 -0.052 0.000 0.693 265 V HN 0.703 nan 8.190 nan 0.000 0.479 266 Q N -0.808 119.007 119.800 0.025 0.000 2.482 266 Q HA -0.054 4.286 4.340 0.000 0.000 0.209 266 Q C 1.511 177.509 176.000 -0.002 0.000 0.961 266 Q CA 0.663 56.487 55.803 0.036 0.000 0.945 266 Q CB 0.133 28.889 28.738 0.030 0.000 1.012 266 Q HN 0.719 nan 8.270 nan 0.000 0.515 267 Q N -0.439 119.362 119.800 0.001 0.000 2.198 267 Q HA 0.088 4.428 4.340 0.000 0.000 0.209 267 Q C -0.368 175.649 176.000 0.029 0.000 0.848 267 Q CA -0.024 55.773 55.803 -0.009 0.000 0.974 267 Q CB 0.848 29.576 28.738 -0.017 0.000 1.115 267 Q HN 0.100 nan 8.270 nan 0.000 0.494 268 Q N -0.124 119.714 119.800 0.063 0.000 2.235 268 Q HA 0.276 4.616 4.340 0.000 0.000 0.256 268 Q C 0.307 176.371 176.000 0.107 0.000 0.951 268 Q CA -0.224 55.628 55.803 0.083 0.000 0.890 268 Q CB 1.062 29.877 28.738 0.127 0.000 1.279 268 Q HN 0.137 nan 8.270 nan 0.000 0.444 269 N N 0.617 119.361 118.700 0.074 0.000 2.290 269 N HA 0.128 4.868 4.740 0.000 0.000 0.179 269 N C 0.122 175.710 175.510 0.131 0.000 1.016 269 N CA 0.821 53.925 53.050 0.090 0.000 0.871 269 N CB 0.795 39.237 38.487 -0.074 0.000 0.987 269 N HN 0.478 nan 8.380 nan 0.000 0.431 270 I N -0.139 120.475 120.570 0.073 0.000 2.686 270 I HA 0.294 4.464 4.170 0.000 0.000 0.295 270 I C -1.535 174.700 176.117 0.197 0.000 1.114 270 I CA -0.875 60.522 61.300 0.161 0.000 1.038 270 I CB 2.693 40.699 38.000 0.009 0.000 1.238 270 I HN -0.207 nan 8.210 nan 0.000 0.420 271 F N 6.689 126.710 119.950 0.119 0.000 2.529 271 F HA 0.682 5.209 4.527 0.000 0.000 0.320 271 F C -1.248 174.617 175.800 0.109 0.000 1.118 271 F CA -0.530 57.520 58.000 0.084 0.000 0.915 271 F CB 1.326 40.366 39.000 0.066 0.000 1.161 271 F HN 0.173 nan 8.300 nan 0.000 0.445 272 I N 5.604 125.736 120.570 -0.730 0.000 2.448 272 I HA 0.341 4.511 4.170 0.000 0.000 0.281 272 I C 0.088 175.869 176.117 -0.560 0.000 1.027 272 I CA -0.802 60.282 61.300 -0.360 0.000 1.111 272 I CB 1.696 39.617 38.000 -0.131 0.000 1.236 272 I HN 0.830 nan 8.210 nan 0.000 0.452 273 G N 4.231 112.919 108.800 -0.187 0.000 2.457 273 G HA2 0.343 4.303 3.960 0.000 0.000 0.316 273 G HA3 0.343 4.303 3.960 0.000 0.000 0.316 273 G C 0.326 175.268 174.900 0.071 0.000 1.030 273 G CA -0.221 44.877 45.100 -0.003 0.000 1.073 273 G HN 0.804 nan 8.290 nan 0.000 0.430 274 C N 2.251 121.474 119.300 -0.129 0.000 2.935 274 C HA 0.495 4.955 4.460 0.000 0.000 0.308 274 C C 1.986 176.887 174.990 -0.148 0.000 1.263 274 C CA 0.240 59.059 59.018 -0.332 0.000 1.738 274 C CB -0.665 26.750 27.740 -0.542 0.000 2.237 274 C HN 0.855 nan 8.230 nan 0.000 0.600 275 A N 1.248 124.038 122.820 -0.051 0.000 2.561 275 A HA 0.436 4.756 4.320 0.000 0.000 0.234 275 A C 0.572 178.171 177.584 0.024 0.000 1.055 275 A CA 0.744 52.779 52.037 -0.002 0.000 0.756 275 A CB 0.076 19.094 19.000 0.030 0.000 0.986 275 A HN 0.742 nan 8.150 nan 0.000 0.505 276 A N 3.362 126.197 122.820 0.025 0.000 2.807 276 A HA 0.497 4.817 4.320 0.000 0.000 0.307 276 A C 0.113 177.718 177.584 0.036 0.000 1.532 276 A CA -0.374 51.688 52.037 0.041 0.000 1.215 276 A CB -0.667 18.360 19.000 0.046 0.000 1.127 276 A HN 0.869 nan 8.150 nan 0.000 0.543 277 V N 2.279 122.215 119.914 0.038 0.000 2.555 277 V HA 0.331 4.451 4.120 0.000 0.000 0.286 277 V C 1.145 177.248 176.094 0.015 0.000 1.044 277 V CA -0.082 62.234 62.300 0.027 0.000 1.026 277 V CB 0.782 32.622 31.823 0.029 0.000 0.981 277 V HN 0.921 nan 8.190 nan 0.000 0.480 278 A N 3.591 126.420 122.820 0.016 0.000 2.524 278 A HA 0.091 4.411 4.320 0.000 0.000 0.250 278 A C 1.127 178.696 177.584 -0.024 0.000 1.078 278 A CA -0.191 51.859 52.037 0.021 0.000 0.761 278 A CB -0.147 18.879 19.000 0.043 0.000 1.012 278 A HN 0.915 nan 8.150 nan 0.000 0.500 279 D N 0.633 121.000 120.400 -0.055 0.000 2.224 279 D HA -0.013 4.627 4.640 0.000 0.000 0.205 279 D C -0.325 175.690 176.300 -0.475 0.000 0.965 279 D CA 1.742 55.590 54.000 -0.253 0.000 0.852 279 D CB 0.063 40.689 40.800 -0.289 0.000 0.947 279 D HN 0.668 nan 8.370 nan 0.000 0.494 280 Y N -0.675 119.633 120.300 0.014 0.000 2.570 280 Y HA 0.376 4.926 4.550 0.000 0.000 0.345 280 Y C 0.486 176.396 175.900 0.017 0.000 1.014 280 Y CA -1.211 56.897 58.100 0.012 0.000 1.063 280 Y CB 1.589 40.054 38.460 0.009 0.000 1.272 280 Y HN -0.288 nan 8.280 nan 0.000 0.477 281 R N 0.779 121.397 120.500 0.197 0.000 2.888 281 R HA 0.954 5.294 4.340 0.000 0.000 0.266 281 R C -1.265 175.097 176.300 0.104 0.000 1.020 281 R CA -1.270 54.901 56.100 0.118 0.000 0.963 281 R CB 1.547 31.891 30.300 0.074 0.000 1.197 281 R HN 0.690 nan 8.270 nan 0.000 0.481 282 A N 0.879 123.742 122.820 0.072 0.000 2.477 282 A HA 0.435 4.755 4.320 0.000 0.000 0.246 282 A C 1.155 178.765 177.584 0.043 0.000 1.078 282 A CA 0.114 52.180 52.037 0.049 0.000 0.770 282 A CB 0.389 19.413 19.000 0.041 0.000 1.011 282 A HN 0.964 nan 8.150 nan 0.000 0.494 283 A N 2.331 125.171 122.820 0.033 0.000 2.067 283 A HA 0.255 4.575 4.320 0.000 0.000 0.219 283 A C 0.953 178.550 177.584 0.022 0.000 1.158 283 A CA 1.721 53.775 52.037 0.029 0.000 0.661 283 A CB -0.198 18.814 19.000 0.020 0.000 0.801 283 A HN 0.856 nan 8.150 nan 0.000 0.452 284 T N -0.496 114.070 114.554 0.020 0.000 3.109 284 T HA 0.467 4.817 4.350 0.000 0.000 0.311 284 T C -1.004 173.707 174.700 0.019 0.000 1.011 284 T CA -0.480 61.630 62.100 0.017 0.000 1.026 284 T CB 1.760 70.635 68.868 0.012 0.000 1.047 284 T HN -0.070 nan 8.240 nan 0.000 0.448 285 V N 2.749 122.675 119.914 0.020 0.000 2.383 285 V HA 0.663 4.783 4.120 0.000 0.000 0.275 285 V C 0.768 176.872 176.094 0.018 0.000 1.036 285 V CA -0.889 61.424 62.300 0.022 0.000 0.889 285 V CB 0.980 32.818 31.823 0.024 0.000 0.985 285 V HN 1.131 nan 8.190 nan 0.000 0.459 286 A N 8.235 131.066 122.820 0.017 0.000 2.477 286 A HA 0.440 4.760 4.320 0.000 0.000 0.246 286 A C -0.585 177.008 177.584 0.015 0.000 1.078 286 A CA -0.864 51.181 52.037 0.014 0.000 0.770 286 A CB 0.116 19.124 19.000 0.013 0.000 1.011 286 A HN 0.725 nan 8.150 nan 0.000 0.494 287 P HA -0.048 nan 4.420 nan 0.000 0.221 287 P C 0.163 177.471 177.300 0.012 0.000 1.150 287 P CA 1.195 64.302 63.100 0.012 0.000 0.800 287 P CB 0.374 32.080 31.700 0.009 0.000 0.787 288 E N -0.984 119.223 120.200 0.012 0.000 2.423 288 E HA 0.301 4.651 4.350 0.000 0.000 0.269 288 E C -0.297 176.311 176.600 0.012 0.000 0.948 288 E CA -1.208 55.199 56.400 0.012 0.000 0.802 288 E CB 1.750 31.455 29.700 0.009 0.000 1.339 288 E HN -0.176 nan 8.360 nan 0.000 0.445 300 L N 0.067 121.281 121.223 -0.014 0.000 2.568 300 L HA 0.642 4.982 4.340 0.000 0.000 0.257 300 L C -1.609 175.250 176.870 -0.018 0.000 1.024 300 L CA -0.058 54.772 54.840 -0.015 0.000 0.854 300 L CB 2.753 44.802 42.059 -0.016 0.000 1.460 300 L HN 0.563 nan 8.230 nan 0.000 0.409 301 T N 3.068 117.611 114.554 -0.019 0.000 3.066 301 T HA 0.561 4.911 4.350 0.000 0.000 0.318 301 T C -0.611 174.074 174.700 -0.024 0.000 0.979 301 T CA -0.143 61.943 62.100 -0.024 0.000 1.025 301 T CB 0.492 69.347 68.868 -0.022 0.000 1.002 301 T HN 0.338 nan 8.240 nan 0.000 0.453 302 I N 2.989 123.541 120.570 -0.030 0.000 2.371 302 I HA 0.372 4.542 4.170 0.000 0.000 0.290 302 I C 0.463 176.557 176.117 -0.038 0.000 1.028 302 I CA -0.593 60.690 61.300 -0.029 0.000 1.345 302 I CB 1.119 39.102 38.000 -0.029 0.000 1.407 302 I HN 0.277 nan 8.210 nan 0.000 0.501 303 K N 7.672 128.055 120.400 -0.029 0.000 2.159 303 K HA 0.620 4.940 4.320 0.000 0.000 0.266 303 K C -0.923 175.662 176.600 -0.026 0.000 0.975 303 K CA -0.605 55.662 56.287 -0.034 0.000 0.865 303 K CB 1.002 33.490 32.500 -0.020 0.000 1.087 303 K HN 0.523 nan 8.250 nan 0.000 0.446 304 M N 3.294 122.866 119.600 -0.047 0.000 2.690 304 M HA 0.399 4.879 4.480 0.000 0.000 0.302 304 M C -0.630 175.702 176.300 0.053 0.000 1.234 304 M CA -1.249 54.045 55.300 -0.009 0.000 0.853 304 M CB 1.702 34.252 32.600 -0.083 0.000 1.748 304 M HN 0.428 nan 8.290 nan 0.000 0.469 305 V N -0.896 119.110 119.914 0.153 0.000 2.876 305 V HA 0.617 4.737 4.120 0.000 0.000 0.312 305 V C -0.595 175.676 176.094 0.294 0.000 1.085 305 V CA -1.026 61.387 62.300 0.189 0.000 0.945 305 V CB 2.056 33.937 31.823 0.096 0.000 1.017 305 V HN 0.924 nan 8.190 nan 0.000 0.428 306 K N 3.093 123.633 120.400 0.234 0.000 2.350 306 K HA 0.290 4.611 4.320 0.000 0.000 0.279 306 K C 0.174 176.742 176.600 -0.054 0.000 1.027 306 K CA 0.093 56.363 56.287 -0.028 0.000 0.969 306 K CB 0.339 32.788 32.500 -0.085 0.000 0.954 306 K HN 0.943 nan 8.250 nan 0.000 0.474 307 N N 2.926 121.550 118.700 -0.127 0.000 2.463 307 N HA 0.301 5.041 4.740 0.000 0.000 0.270 307 N C -2.442 173.022 175.510 -0.077 0.000 1.205 307 N CA -1.526 51.483 53.050 -0.068 0.000 0.974 307 N CB 0.772 39.224 38.487 -0.059 0.000 1.197 307 N HN 0.478 nan 8.380 nan 0.000 0.504 308 P HA -0.006 nan 4.420 nan 0.000 0.272 308 P C -1.251 176.021 177.300 -0.046 0.000 1.223 308 P CA 0.040 63.114 63.100 -0.044 0.000 0.784 308 P CB 0.648 32.330 31.700 -0.030 0.000 0.923 309 D N 2.284 122.657 120.400 -0.045 0.000 2.441 309 D HA 0.119 4.759 4.640 0.000 0.000 0.221 309 D C 1.372 177.657 176.300 -0.025 0.000 1.156 309 D CA -0.382 53.598 54.000 -0.033 0.000 0.896 309 D CB 0.106 40.885 40.800 -0.034 0.000 1.028 309 D HN 0.195 nan 8.370 nan 0.000 0.509 310 I N 3.005 123.570 120.570 -0.008 0.000 2.127 310 I HA -0.253 3.917 4.170 0.000 0.000 0.241 310 I C 2.410 178.493 176.117 -0.057 0.000 1.075 310 I CA 0.690 61.977 61.300 -0.021 0.000 1.334 310 I CB -0.151 37.871 38.000 0.036 0.000 1.040 310 I HN 0.302 nan 8.210 nan 0.000 0.405 311 V N 1.017 120.956 119.914 0.042 0.000 2.427 311 V HA -0.243 3.877 4.120 0.000 0.000 0.248 311 V C 2.629 178.710 176.094 -0.021 0.000 1.051 311 V CA 2.030 64.367 62.300 0.062 0.000 1.048 311 V CB -0.356 31.616 31.823 0.248 0.000 0.666 311 V HN 0.437 nan 8.190 nan 0.000 0.456 312 A N 0.093 122.907 122.820 -0.009 0.000 1.933 312 A HA -0.056 4.264 4.320 0.000 0.000 0.218 312 A C 2.362 179.914 177.584 -0.055 0.000 1.175 312 A CA 1.939 53.961 52.037 -0.024 0.000 0.628 312 A CB -1.417 17.572 19.000 -0.019 0.000 0.814 312 A HN 0.675 nan 8.150 nan 0.000 0.444 313 G N -0.647 108.108 108.800 -0.075 0.000 2.418 313 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 313 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 313 G C 1.509 176.332 174.900 -0.127 0.000 1.158 313 G CA 1.217 46.264 45.100 -0.090 0.000 0.771 313 G HN 0.318 nan 8.290 nan 0.000 0.545 314 V N 1.509 121.295 119.914 -0.212 0.000 2.358 314 V HA -0.093 4.027 4.120 0.000 0.000 0.246 314 V C 3.274 179.284 176.094 -0.140 0.000 1.047 314 V CA 1.890 64.027 62.300 -0.271 0.000 1.035 314 V CB -0.729 30.725 31.823 -0.616 0.000 0.658 314 V HN 0.453 nan 8.190 nan 0.000 0.452 315 A N -0.420 122.342 122.820 -0.096 0.000 2.178 315 A HA 0.073 4.393 4.320 0.000 0.000 0.218 315 A C 2.147 179.706 177.584 -0.043 0.000 1.157 315 A CA 1.607 53.615 52.037 -0.049 0.000 0.689 315 A CB -0.405 18.578 19.000 -0.027 0.000 0.787 315 A HN 0.576 nan 8.150 nan 0.000 0.465 316 A N -0.848 121.942 122.820 -0.050 0.000 2.267 316 A HA 0.458 4.779 4.320 0.000 0.000 0.213 316 A C 0.758 178.320 177.584 -0.038 0.000 1.192 316 A CA -0.384 51.629 52.037 -0.039 0.000 0.851 316 A CB -0.277 18.700 19.000 -0.038 0.000 0.881 316 A HN 0.391 nan 8.150 nan 0.000 0.494 317 L N 0.807 122.005 121.223 -0.043 0.000 2.601 317 L HA -0.066 4.274 4.340 0.000 0.000 0.277 317 L C 1.285 178.136 176.870 -0.032 0.000 1.219 317 L CA 0.006 54.827 54.840 -0.032 0.000 0.915 317 L CB 0.451 42.498 42.059 -0.021 0.000 1.160 317 L HN 0.338 nan 8.230 nan 0.000 0.494 318 K N 1.483 121.862 120.400 -0.036 0.000 2.116 318 K HA 0.037 4.357 4.320 0.000 0.000 0.203 318 K C -0.105 176.445 176.600 -0.084 0.000 1.052 318 K CA 0.757 57.015 56.287 -0.048 0.000 0.952 318 K CB 0.116 32.590 32.500 -0.042 0.000 0.729 318 K HN 0.623 nan 8.250 nan 0.000 0.446 319 D N 0.329 120.665 120.400 -0.106 0.000 2.350 319 D HA 0.172 4.812 4.640 0.000 0.000 0.245 319 D C -0.670 175.513 176.300 -0.194 0.000 1.036 319 D CA -0.483 53.352 54.000 -0.275 0.000 0.848 319 D CB 1.333 41.914 40.800 -0.366 0.000 1.307 319 D HN 0.181 nan 8.370 nan 0.000 0.469 320 H N -0.455 118.625 119.070 0.016 0.000 2.692 320 H HA -0.203 4.353 4.556 0.000 0.000 0.316 320 H C 0.218 175.563 175.328 0.029 0.000 1.176 320 H CA 0.416 56.480 56.048 0.026 0.000 1.142 320 H CB -1.162 28.613 29.762 0.022 0.000 1.475 320 H HN 0.175 nan 8.280 nan 0.000 0.423 321 R N 2.482 123.030 120.500 0.080 0.000 2.248 321 R HA 0.202 4.542 4.340 0.000 0.000 0.328 321 R C -1.996 174.371 176.300 0.110 0.000 1.067 321 R CA -1.446 54.692 56.100 0.063 0.000 0.924 321 R CB 0.734 31.046 30.300 0.021 0.000 1.013 321 R HN 0.215 nan 8.270 nan 0.000 0.454 322 P HA -0.009 nan 4.420 nan 0.000 0.289 322 P C -1.210 176.236 177.300 0.243 0.000 1.299 322 P CA -0.438 62.790 63.100 0.214 0.000 0.766 322 P CB 0.399 32.231 31.700 0.220 0.000 1.226 323 Y N 0.256 120.697 120.300 0.236 0.000 2.436 323 Y HA 0.262 4.812 4.550 0.000 0.000 0.336 323 Y C -0.428 175.601 175.900 0.215 0.000 1.049 323 Y CA 0.073 58.315 58.100 0.237 0.000 1.294 323 Y CB 0.129 38.824 38.460 0.393 0.000 1.179 323 Y HN -0.053 nan 8.280 nan 0.000 0.520 324 V N 7.646 127.428 119.914 -0.219 0.000 2.398 324 V HA 0.440 4.560 4.120 0.000 0.000 0.286 324 V C -0.509 175.540 176.094 -0.075 0.000 1.026 324 V CA -0.822 61.476 62.300 -0.003 0.000 0.868 324 V CB 1.200 33.044 31.823 0.036 0.000 0.982 324 V HN 0.570 nan 8.190 nan 0.000 0.443 325 V N 3.520 123.509 119.914 0.126 0.000 2.680 325 V HA 0.963 5.083 4.120 0.000 0.000 0.309 325 V C 0.514 176.722 176.094 0.189 0.000 1.052 325 V CA -0.104 62.276 62.300 0.132 0.000 0.908 325 V CB 1.948 33.888 31.823 0.195 0.000 1.001 325 V HN 1.016 nan 8.190 nan 0.000 0.431 326 G N 1.632 110.521 108.800 0.148 0.000 2.725 326 G HA2 0.781 4.741 3.960 0.000 0.000 0.288 326 G HA3 0.781 4.741 3.960 0.000 0.000 0.288 326 G C -1.911 173.068 174.900 0.132 0.000 1.399 326 G CA -0.470 44.775 45.100 0.242 0.000 0.859 326 G HN 0.300 nan 8.290 nan 0.000 0.479 327 F N -0.392 119.615 119.950 0.095 0.000 2.594 327 F HA 0.845 5.372 4.527 0.000 0.000 0.335 327 F C 0.521 176.381 175.800 0.100 0.000 1.058 327 F CA -0.697 57.363 58.000 0.100 0.000 0.981 327 F CB 2.611 41.660 39.000 0.082 0.000 1.289 327 F HN 0.689 nan 8.300 nan 0.000 0.490 328 A N 0.776 123.729 122.820 0.222 0.000 2.465 328 A HA 0.779 5.099 4.320 0.000 0.000 0.292 328 A C -1.721 175.972 177.584 0.182 0.000 1.041 328 A CA -0.508 51.632 52.037 0.173 0.000 0.718 328 A CB 0.824 19.898 19.000 0.124 0.000 1.266 328 A HN 1.035 nan 8.150 nan 0.000 0.403 329 A N 2.769 125.687 122.820 0.164 0.000 2.267 329 A HA 0.751 5.071 4.320 0.000 0.000 0.315 329 A C -0.365 177.300 177.584 0.135 0.000 1.297 329 A CA -0.376 51.752 52.037 0.152 0.000 0.865 329 A CB 0.472 19.557 19.000 0.142 0.000 1.165 329 A HN 0.676 nan 8.150 nan 0.000 0.513 330 E N 1.159 121.444 120.200 0.142 0.000 2.299 330 E HA 0.464 4.814 4.350 0.000 0.000 0.265 330 E C 0.334 177.011 176.600 0.128 0.000 0.911 330 E CA -0.279 56.214 56.400 0.155 0.000 0.789 330 E CB 1.762 31.577 29.700 0.192 0.000 1.246 330 E HN 0.620 nan 8.360 nan 0.000 0.427 331 T N -2.047 112.584 114.554 0.127 0.000 3.034 331 T HA 0.075 4.425 4.350 0.000 0.000 0.248 331 T C 0.512 175.259 174.700 0.077 0.000 1.040 331 T CA 0.157 62.313 62.100 0.094 0.000 1.107 331 T CB -0.068 68.852 68.868 0.086 0.000 0.932 331 T HN 0.495 nan 8.240 nan 0.000 0.474 332 N N -0.046 118.705 118.700 0.086 0.000 2.732 332 N HA 0.360 5.100 4.740 0.000 0.000 0.259 332 N C -1.289 174.181 175.510 -0.066 0.000 1.402 332 N CA -0.953 52.110 53.050 0.021 0.000 0.829 332 N CB 0.274 38.773 38.487 0.019 0.000 1.495 332 N HN -0.125 nan 8.380 nan 0.000 0.511 333 N N -0.872 117.724 118.700 -0.173 0.000 2.705 333 N HA -0.147 4.593 4.740 0.000 0.000 0.255 333 N C 0.412 175.750 175.510 -0.286 0.000 1.008 333 N CA 0.696 53.523 53.050 -0.371 0.000 0.742 333 N CB -1.244 36.725 38.487 -0.862 0.000 0.906 333 N HN 0.471 nan 8.380 nan 0.000 0.541 334 V N 0.054 119.916 119.914 -0.086 0.000 2.287 334 V HA -0.254 3.866 4.120 0.000 0.000 0.248 334 V C 2.348 178.414 176.094 -0.045 0.000 1.053 334 V CA 2.448 64.755 62.300 0.012 0.000 1.027 334 V CB -0.242 31.634 31.823 0.088 0.000 0.646 334 V HN 0.555 nan 8.190 nan 0.000 0.447 335 E N -0.070 120.066 120.200 -0.107 0.000 2.107 335 E HA -0.210 4.140 4.350 0.000 0.000 0.191 335 E C 2.141 178.505 176.600 -0.394 0.000 0.982 335 E CA 1.218 57.433 56.400 -0.308 0.000 0.809 335 E CB -0.017 29.562 29.700 -0.202 0.000 0.756 335 E HN 0.728 nan 8.360 nan 0.000 0.459 336 E N -0.216 119.813 120.200 -0.286 0.000 2.028 336 E HA -0.186 4.164 4.350 0.000 0.000 0.191 336 E C 2.018 178.551 176.600 -0.111 0.000 0.988 336 E CA 1.341 57.592 56.400 -0.249 0.000 0.799 336 E CB -0.284 29.227 29.700 -0.316 0.000 0.755 336 E HN 0.467 nan 8.360 nan 0.000 0.447 337 Y N 0.602 120.832 120.300 -0.118 0.000 2.224 337 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 337 Y C 2.575 178.405 175.900 -0.118 0.000 1.146 337 Y CA 0.101 58.149 58.100 -0.087 0.000 1.182 337 Y CB -0.088 38.348 38.460 -0.041 0.000 0.983 337 Y HN 0.112 nan 8.280 nan 0.000 0.524 338 A N 0.533 123.336 122.820 -0.028 0.000 1.877 338 A HA -0.174 4.146 4.320 0.000 0.000 0.216 338 A C 2.201 179.647 177.584 -0.231 0.000 1.186 338 A CA 1.236 53.198 52.037 -0.125 0.000 0.620 338 A CB -0.464 18.419 19.000 -0.195 0.000 0.822 338 A HN 0.279 nan 8.150 nan 0.000 0.443 339 R N -0.503 119.755 120.500 -0.403 0.000 2.115 339 R HA -0.110 4.230 4.340 0.000 0.000 0.230 339 R C 2.370 178.583 176.300 -0.144 0.000 1.111 339 R CA 1.467 57.367 56.100 -0.333 0.000 0.976 339 R CB -0.395 29.673 30.300 -0.387 0.000 0.870 339 R HN 0.717 nan 8.270 nan 0.000 0.445 340 Q N 0.362 120.109 119.800 -0.089 0.000 2.016 340 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 340 Q C 2.108 178.095 176.000 -0.021 0.000 0.978 340 Q CA 1.345 57.131 55.803 -0.029 0.000 0.833 340 Q CB -0.069 28.687 28.738 0.029 0.000 0.895 340 Q HN 0.225 nan 8.270 nan 0.000 0.427 341 K N 0.523 120.916 120.400 -0.012 0.000 2.074 341 K HA -0.210 4.110 4.320 0.000 0.000 0.209 341 K C 2.162 178.763 176.600 0.001 0.000 1.048 341 K CA 1.187 57.472 56.287 -0.003 0.000 0.926 341 K CB -0.147 32.361 32.500 0.013 0.000 0.713 341 K HN 0.069 nan 8.250 nan 0.000 0.444 342 R N 0.830 121.328 120.500 -0.005 0.000 2.081 342 R HA -0.120 4.220 4.340 0.000 0.000 0.235 342 R C 2.157 178.460 176.300 0.005 0.000 1.131 342 R CA 1.392 57.499 56.100 0.012 0.000 0.960 342 R CB -0.140 30.174 30.300 0.024 0.000 0.856 342 R HN 0.173 nan 8.270 nan 0.000 0.436 343 I N -0.059 120.506 120.570 -0.009 0.000 2.277 343 I HA -0.214 3.956 4.170 0.000 0.000 0.243 343 I C 2.820 178.932 176.117 -0.008 0.000 1.094 343 I CA 0.798 62.092 61.300 -0.009 0.000 1.393 343 I CB -0.353 37.636 38.000 -0.018 0.000 1.078 343 I HN 0.206 nan 8.210 nan 0.000 0.417 344 R N 1.841 122.335 120.500 -0.010 0.000 2.082 344 R HA -0.199 4.141 4.340 0.000 0.000 0.234 344 R C 2.117 178.411 176.300 -0.009 0.000 1.136 344 R CA 1.768 57.862 56.100 -0.011 0.000 0.935 344 R CB -0.160 30.132 30.300 -0.014 0.000 0.842 344 R HN 0.280 nan 8.270 nan 0.000 0.430 345 K N 0.157 120.554 120.400 -0.004 0.000 2.362 345 K HA -0.095 4.225 4.320 0.000 0.000 0.200 345 K C 0.548 177.145 176.600 -0.004 0.000 1.046 345 K CA 0.829 57.115 56.287 -0.001 0.000 0.952 345 K CB -0.324 32.183 32.500 0.012 0.000 0.753 345 K HN 0.466 nan 8.250 nan 0.000 0.466 346 N N 0.683 119.381 118.700 -0.003 0.000 2.816 346 N HA -0.151 4.589 4.740 0.000 0.000 0.247 346 N C -1.060 174.442 175.510 -0.013 0.000 1.100 346 N CA -0.199 52.846 53.050 -0.008 0.000 0.687 346 N CB -1.081 37.399 38.487 -0.013 0.000 1.003 346 N HN 0.096 nan 8.380 nan 0.000 0.554 347 L N 0.622 121.843 121.223 -0.004 0.000 2.349 347 L HA 0.200 4.540 4.340 0.000 0.000 0.275 347 L C 1.532 178.375 176.870 -0.045 0.000 1.115 347 L CA -0.624 54.206 54.840 -0.016 0.000 0.820 347 L CB 0.690 42.763 42.059 0.023 0.000 1.135 347 L HN 0.137 nan 8.230 nan 0.000 0.445 348 D N 1.742 122.041 120.400 -0.170 0.000 2.144 348 D HA -0.023 4.617 4.640 0.000 0.000 0.200 348 D C 0.176 176.458 176.300 -0.030 0.000 0.978 348 D CA 1.532 55.390 54.000 -0.236 0.000 0.833 348 D CB 0.446 40.720 40.800 -0.877 0.000 0.961 348 D HN 0.194 nan 8.370 nan 0.000 0.470 349 L N -0.283 120.933 121.223 -0.011 0.000 2.466 349 L HA 0.521 4.861 4.340 0.000 0.000 0.258 349 L C -1.813 175.123 176.870 0.110 0.000 0.973 349 L CA -0.744 54.194 54.840 0.164 0.000 0.826 349 L CB 2.893 45.095 42.059 0.237 0.000 1.372 349 L HN -0.183 nan 8.230 nan 0.000 0.409 350 I N 2.604 123.259 120.570 0.142 0.000 2.769 350 I HA 0.631 4.801 4.170 0.000 0.000 0.298 350 I C -1.479 174.647 176.117 0.015 0.000 1.128 350 I CA -0.305 61.028 61.300 0.054 0.000 1.031 350 I CB 1.857 39.917 38.000 0.101 0.000 1.235 350 I HN 0.767 nan 8.210 nan 0.000 0.423 351 C N 6.603 125.753 119.300 -0.251 0.000 2.322 351 C HA 0.899 5.359 4.460 0.000 0.000 0.324 351 C C 0.342 175.234 174.990 -0.163 0.000 1.249 351 C CA -0.571 58.256 59.018 -0.319 0.000 1.453 351 C CB 0.027 27.276 27.740 -0.818 0.000 2.145 351 C HN 0.779 nan 8.230 nan 0.000 0.466 352 A N 4.286 127.153 122.820 0.078 0.000 2.354 352 A HA 0.990 5.310 4.320 0.000 0.000 0.321 352 A C -0.510 177.182 177.584 0.180 0.000 1.125 352 A CA -0.417 51.721 52.037 0.169 0.000 0.799 352 A CB 1.074 20.238 19.000 0.274 0.000 1.293 352 A HN 0.980 nan 8.150 nan 0.000 0.452 369 L N 1.132 122.382 121.223 0.046 0.000 2.426 369 L HA 0.318 4.658 4.340 0.000 0.000 0.271 369 L C 0.410 177.306 176.870 0.043 0.000 1.169 369 L CA 0.020 54.901 54.840 0.068 0.000 0.836 369 L CB 0.770 42.873 42.059 0.074 0.000 1.112 369 L HN 0.698 nan 8.230 nan 0.000 0.465 370 H N 3.721 122.760 119.070 -0.052 0.000 2.547 370 H HA 0.491 5.047 4.556 0.000 0.000 0.342 370 H C -0.995 174.105 175.328 -0.379 0.000 1.048 370 H CA -0.938 54.978 56.048 -0.220 0.000 1.204 370 H CB 1.173 30.845 29.762 -0.150 0.000 1.493 370 H HN 0.374 nan 8.280 nan 0.000 0.511 371 L N 5.184 126.272 121.223 -0.224 0.000 2.334 371 L HA 0.473 4.813 4.340 0.000 0.000 0.275 371 L C -1.107 175.464 176.870 -0.499 0.000 1.036 371 L CA -0.754 53.979 54.840 -0.178 0.000 0.807 371 L CB 1.314 43.453 42.059 0.132 0.000 1.231 371 L HN 0.552 nan 8.230 nan 0.000 0.438 372 F N 0.507 120.552 119.950 0.159 0.000 2.574 372 F HA 0.500 5.027 4.527 0.000 0.000 0.313 372 F C -0.226 175.695 175.800 0.202 0.000 1.130 372 F CA -0.635 57.369 58.000 0.007 0.000 0.936 372 F CB 1.488 40.415 39.000 -0.121 0.000 1.219 372 F HN 0.568 nan 8.300 nan 0.000 0.445 373 W N 1.345 122.751 121.300 0.177 0.000 3.505 373 W HA 0.668 5.329 4.660 0.000 0.000 0.338 373 W C 0.849 177.429 176.519 0.101 0.000 1.159 373 W CA -0.730 56.690 57.345 0.125 0.000 0.981 373 W CB 0.106 29.640 29.460 0.123 0.000 1.575 373 W HN 0.489 nan 8.180 nan 0.000 0.608 374 Q N 0.596 120.608 119.800 0.353 0.000 1.967 374 Q HA -0.212 4.128 4.340 0.000 0.000 0.210 374 Q C 1.231 177.257 176.000 0.044 0.000 1.005 374 Q CA 2.792 58.703 55.803 0.181 0.000 0.862 374 Q CB -0.570 28.309 28.738 0.235 0.000 0.939 374 Q HN 0.565 nan 8.270 nan 0.000 0.417 375 D N -0.881 119.584 120.400 0.108 0.000 2.342 375 D HA 0.258 4.898 4.640 0.000 0.000 0.221 375 D C 0.357 176.500 176.300 -0.262 0.000 1.101 375 D CA 0.743 54.742 54.000 -0.001 0.000 0.837 375 D CB 0.848 41.748 40.800 0.167 0.000 0.938 375 D HN 0.333 nan 8.370 nan 0.000 0.508 376 G N 0.988 109.207 108.800 -0.968 0.000 2.428 376 G HA2 0.343 4.303 3.960 0.000 0.000 0.304 376 G HA3 0.343 4.303 3.960 0.000 0.000 0.304 376 G C -2.128 171.684 174.900 -1.813 0.000 1.303 376 G CA -0.649 43.742 45.100 -1.181 0.000 0.825 376 G HN 0.068 nan 8.290 nan 0.000 0.484 377 D N -1.196 118.437 120.400 -1.278 0.000 2.677 377 D HA 0.672 5.312 4.640 0.000 0.000 0.298 377 D C -1.066 175.047 176.300 -0.311 0.000 1.250 377 D CA -0.593 52.891 54.000 -0.860 0.000 0.888 377 D CB 2.548 43.093 40.800 -0.427 0.000 1.397 377 D HN 0.683 nan 8.370 nan 0.000 0.461 378 K N -0.164 120.204 120.400 -0.054 0.000 2.639 378 K HA 0.424 4.744 4.320 0.000 0.000 0.279 378 K C -2.291 174.277 176.600 -0.053 0.000 0.976 378 K CA -0.712 55.611 56.287 0.059 0.000 0.861 378 K CB 2.256 34.912 32.500 0.261 0.000 1.436 378 K HN 0.323 nan 8.250 nan 0.000 0.400 379 V N 3.652 123.474 119.914 -0.153 0.000 2.555 379 V HA 0.505 4.625 4.120 0.000 0.000 0.302 379 V C -0.568 175.460 176.094 -0.110 0.000 1.038 379 V CA -0.856 61.288 62.300 -0.261 0.000 0.887 379 V CB 1.589 33.161 31.823 -0.419 0.000 0.991 379 V HN 0.606 nan 8.190 nan 0.000 0.434 380 L N 6.991 128.169 121.223 -0.075 0.000 2.324 380 L HA 0.434 4.774 4.340 0.000 0.000 0.274 380 L C -2.165 174.689 176.870 -0.026 0.000 1.012 380 L CA -1.651 53.172 54.840 -0.029 0.000 0.859 380 L CB 2.046 44.107 42.059 0.003 0.000 1.224 380 L HN 0.452 nan 8.230 nan 0.000 0.429 381 P HA -0.099 nan 4.420 nan 0.000 0.269 381 P C 0.023 177.324 177.300 0.001 0.000 1.205 381 P CA -0.382 62.707 63.100 -0.020 0.000 0.780 381 P CB 0.908 32.597 31.700 -0.018 0.000 0.858 382 L N 0.990 122.218 121.223 0.008 0.000 2.453 382 L HA 0.091 4.431 4.340 0.000 0.000 0.274 382 L C 0.503 177.383 176.870 0.017 0.000 1.270 382 L CA 0.905 55.757 54.840 0.020 0.000 0.822 382 L CB -0.293 41.777 42.059 0.019 0.000 1.091 382 L HN 0.811 nan 8.230 nan 0.000 0.546 383 E N -0.689 119.523 120.200 0.021 0.000 2.348 383 E HA 0.150 4.500 4.350 0.000 0.000 0.273 383 E C -1.260 175.351 176.600 0.019 0.000 1.244 383 E CA -1.100 55.310 56.400 0.017 0.000 0.943 383 E CB -0.010 29.698 29.700 0.014 0.000 1.332 383 E HN 0.610 nan 8.360 nan 0.000 0.397 384 R N 1.098 121.606 120.500 0.014 0.000 2.537 384 R HA 0.032 4.373 4.340 0.000 0.000 0.281 384 R C 1.165 177.476 176.300 0.019 0.000 0.988 384 R CA -0.098 56.010 56.100 0.013 0.000 1.077 384 R CB 0.272 30.578 30.300 0.009 0.000 0.932 384 R HN 0.375 nan 8.270 nan 0.000 0.409 385 K N 3.257 123.669 120.400 0.020 0.000 2.089 385 K HA -0.250 4.070 4.320 0.000 0.000 0.210 385 K C 1.444 178.060 176.600 0.027 0.000 1.048 385 K CA 1.971 58.274 56.287 0.027 0.000 0.926 385 K CB 0.001 32.514 32.500 0.021 0.000 0.714 385 K HN 0.575 nan 8.250 nan 0.000 0.448 386 E N 0.916 121.128 120.200 0.020 0.000 2.070 386 E HA -0.197 4.153 4.350 0.000 0.000 0.197 386 E C 1.953 178.565 176.600 0.019 0.000 1.004 386 E CA 1.028 57.439 56.400 0.018 0.000 0.805 386 E CB -0.344 29.363 29.700 0.011 0.000 0.744 386 E HN 0.126 nan 8.360 nan 0.000 0.451 387 L N 0.090 121.323 121.223 0.017 0.000 2.131 387 L HA 0.005 4.345 4.340 0.000 0.000 0.206 387 L C 1.966 178.849 176.870 0.022 0.000 1.087 387 L CA 1.094 55.944 54.840 0.016 0.000 0.767 387 L CB -0.416 41.651 42.059 0.012 0.000 0.917 387 L HN 0.164 nan 8.230 nan 0.000 0.441 388 L N 0.148 121.389 121.223 0.030 0.000 2.012 388 L HA -0.058 4.282 4.340 0.000 0.000 0.210 388 L C 2.397 179.298 176.870 0.051 0.000 1.073 388 L CA 2.206 57.071 54.840 0.043 0.000 0.748 388 L CB -1.657 40.435 42.059 0.054 0.000 0.891 388 L HN 0.334 nan 8.230 nan 0.000 0.431 389 G N -1.500 107.329 108.800 0.047 0.000 2.469 389 G HA2 -0.328 3.633 3.960 0.000 0.000 0.219 389 G HA3 -0.328 3.633 3.960 0.000 0.000 0.219 389 G C 1.486 176.407 174.900 0.034 0.000 1.150 389 G CA 0.962 46.090 45.100 0.047 0.000 0.763 389 G HN 0.562 nan 8.290 nan 0.000 0.561 390 Q N -0.430 119.384 119.800 0.023 0.000 2.083 390 Q HA 0.124 4.464 4.340 0.000 0.000 0.198 390 Q C 2.738 178.745 176.000 0.012 0.000 0.969 390 Q CA 0.700 56.511 55.803 0.013 0.000 0.838 390 Q CB -0.211 28.532 28.738 0.009 0.000 0.900 390 Q HN 0.440 nan 8.270 nan 0.000 0.436 391 L N 0.181 121.414 121.223 0.016 0.000 2.017 391 L HA -0.213 4.127 4.340 0.000 0.000 0.208 391 L C 2.399 179.278 176.870 0.015 0.000 1.073 391 L CA 0.678 55.526 54.840 0.013 0.000 0.745 391 L CB -0.502 41.566 42.059 0.016 0.000 0.894 391 L HN 0.279 nan 8.230 nan 0.000 0.432 392 L N 0.056 121.300 121.223 0.035 0.000 2.017 392 L HA -0.211 4.129 4.340 0.000 0.000 0.208 392 L C 2.373 179.263 176.870 0.033 0.000 1.073 392 L CA 1.590 56.460 54.840 0.049 0.000 0.745 392 L CB -0.565 41.556 42.059 0.103 0.000 0.894 392 L HN 0.132 nan 8.230 nan 0.000 0.432 393 L N -0.642 120.597 121.223 0.027 0.000 2.042 393 L HA -0.218 4.122 4.340 0.000 0.000 0.210 393 L C 2.087 178.943 176.870 -0.022 0.000 1.076 393 L CA 1.990 56.832 54.840 0.004 0.000 0.749 393 L CB -0.886 41.170 42.059 -0.004 0.000 0.893 393 L HN 0.299 nan 8.230 nan 0.000 0.432 394 D N -0.661 119.727 120.400 -0.020 0.000 2.117 394 D HA -0.210 4.430 4.640 0.000 0.000 0.197 394 D C 2.083 178.350 176.300 -0.054 0.000 0.987 394 D CA 1.180 55.160 54.000 -0.034 0.000 0.829 394 D CB 0.154 40.940 40.800 -0.023 0.000 0.961 394 D HN 0.459 nan 8.370 nan 0.000 0.460 395 E N 0.478 120.647 120.200 -0.051 0.000 2.031 395 E HA -0.096 4.254 4.350 0.000 0.000 0.193 395 E C 2.242 178.764 176.600 -0.130 0.000 0.994 395 E CA 0.810 57.155 56.400 -0.092 0.000 0.800 395 E CB -0.410 29.252 29.700 -0.064 0.000 0.752 395 E HN 0.294 nan 8.360 nan 0.000 0.447 396 I N -0.283 120.241 120.570 -0.077 0.000 2.151 396 I HA -0.301 3.869 4.170 0.000 0.000 0.243 396 I C 2.306 178.329 176.117 -0.156 0.000 1.080 396 I CA 1.071 62.327 61.300 -0.074 0.000 1.339 396 I CB -0.358 37.646 38.000 0.007 0.000 1.039 396 I HN 0.051 nan 8.210 nan 0.000 0.409 397 V N 0.424 120.266 119.914 -0.120 0.000 2.407 397 V HA -0.290 3.830 4.120 0.000 0.000 0.248 397 V C 2.480 178.522 176.094 -0.087 0.000 1.055 397 V CA 2.435 64.667 62.300 -0.114 0.000 1.049 397 V CB -0.811 30.959 31.823 -0.090 0.000 0.662 397 V HN 0.495 nan 8.190 nan 0.000 0.455 398 T N -0.647 113.837 114.554 -0.118 0.000 2.643 398 T HA -0.238 4.112 4.350 0.000 0.000 0.264 398 T C 2.124 176.705 174.700 -0.198 0.000 1.045 398 T CA 1.728 63.751 62.100 -0.129 0.000 1.155 398 T CB -0.272 68.515 68.868 -0.135 0.000 0.863 398 T HN 0.207 nan 8.240 nan 0.000 0.420 399 R N 0.116 120.435 120.500 -0.302 0.000 2.103 399 R HA -0.112 4.228 4.340 0.000 0.000 0.242 399 R C 2.064 178.105 176.300 -0.431 0.000 1.142 399 R CA 1.497 57.350 56.100 -0.410 0.000 0.960 399 R CB -0.968 29.067 30.300 -0.442 0.000 0.858 399 R HN 0.605 nan 8.270 nan 0.000 0.439 400 Y N 0.748 120.632 120.300 -0.693 0.000 2.163 400 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 400 Y C 1.722 177.419 175.900 -0.337 0.000 1.136 400 Y CA 1.983 59.616 58.100 -0.778 0.000 1.147 400 Y CB -0.225 37.839 38.460 -0.661 0.000 0.987 400 Y HN 0.076 nan 8.280 nan 0.000 0.509 401 D N 0.204 120.508 120.400 -0.161 0.000 2.178 401 D HA -0.189 4.451 4.640 0.000 0.000 0.201 401 D C 2.038 178.214 176.300 -0.206 0.000 0.980 401 D CA 1.363 55.261 54.000 -0.171 0.000 0.842 401 D CB -0.219 40.569 40.800 -0.020 0.000 0.948 401 D HN 0.631 nan 8.370 nan 0.000 0.472 402 E N 1.056 121.144 120.200 -0.187 0.000 2.051 402 E HA -0.202 4.148 4.350 0.000 0.000 0.192 402 E C 1.976 178.500 176.600 -0.126 0.000 0.991 402 E CA 0.903 57.224 56.400 -0.132 0.000 0.799 402 E CB 0.124 29.747 29.700 -0.128 0.000 0.748 402 E HN 0.108 nan 8.360 nan 0.000 0.449 403 K N 0.504 120.809 120.400 -0.158 0.000 1.973 403 K HA -0.227 4.093 4.320 0.000 0.000 0.212 403 K C 2.132 178.644 176.600 -0.146 0.000 1.047 403 K CA 1.796 58.032 56.287 -0.084 0.000 0.937 403 K CB -0.310 32.206 32.500 0.028 0.000 0.721 403 K HN -0.016 nan 8.250 nan 0.000 0.440 404 N N -0.084 118.431 118.700 -0.309 0.000 2.096 404 N HA -0.260 4.480 4.740 0.000 0.000 0.195 404 N C 0.730 176.145 175.510 -0.159 0.000 1.017 404 N CA 2.027 54.902 53.050 -0.292 0.000 0.870 404 N CB 0.059 38.233 38.487 -0.523 0.000 1.024 404 N HN 0.309 nan 8.380 nan 0.000 0.434 405 R N -3.050 117.363 120.500 -0.146 0.000 2.488 405 R HA -0.130 4.210 4.340 0.000 0.000 0.247 405 R C -0.205 176.055 176.300 -0.067 0.000 0.702 405 R CA 1.175 57.225 56.100 -0.083 0.000 1.679 405 R CB -1.014 29.253 30.300 -0.055 0.000 1.236 405 R HN 0.278 nan 8.270 nan 0.000 0.530 406 R N 0.000 120.460 120.500 -0.067 0.000 2.786 406 R HA 0.000 4.340 4.340 0.000 0.000 0.208 406 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 406 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 406 R HN 0.000 nan 8.270 nan 0.000 0.535