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 2w4n_1_D DATA FIRST_RESID 181 DATA SEQUENCE TLLTFFATDA RLDPAEQDRL FRRVMDRTFN AVSIDTDTST SDTAVLFANG DATA SEQUENCE LAGEVDAGEF EEALHTAALA LVKDIASDGE GAAKLIEVQV TGARDDAQAK DATA SEQUENCE RVGKTVVNSP LVKTAVHGCD PNWGRVAMAI GKCSDDTDID QERVTIRFGE DATA SEQUENCE VEVYPPXXXX XXXDDALRAA VAEHLRGDEV VIGIDLAIAD GAFTVYGCDL DATA SEQUENCE TEGYVRLNSE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.699 174.700 -0.002 0.000 1.109 181 T CA 0.000 62.106 62.100 0.011 0.000 1.349 181 T CB 0.000 68.874 68.868 0.010 0.000 0.612 182 L N 4.552 125.764 121.223 -0.018 0.000 2.433 182 L HA 0.488 4.828 4.340 0.000 0.000 0.275 182 L C -1.045 175.736 176.870 -0.148 0.000 1.128 182 L CA 0.040 54.839 54.840 -0.069 0.000 0.875 182 L CB -0.247 41.775 42.059 -0.060 0.000 1.171 182 L HN 0.632 nan 8.230 nan 0.000 0.463 183 L N 5.265 126.369 121.223 -0.198 0.000 2.325 183 L HA 0.451 4.791 4.340 0.000 0.000 0.281 183 L C 0.049 176.507 176.870 -0.688 0.000 1.004 183 L CA -0.189 54.406 54.840 -0.408 0.000 0.823 183 L CB 1.907 43.859 42.059 -0.177 0.000 1.236 183 L HN 0.547 nan 8.230 nan 0.000 0.415 184 T N 2.923 116.839 114.554 -1.064 0.000 2.912 184 T HA 0.773 5.123 4.350 0.000 0.000 0.299 184 T C -1.350 172.544 174.700 -1.343 0.000 1.052 184 T CA -0.321 61.122 62.100 -1.096 0.000 0.996 184 T CB 0.806 69.078 68.868 -0.993 0.000 1.070 184 T HN 0.244 nan 8.240 nan 0.000 0.465 185 F N 3.455 123.105 119.950 -0.500 0.000 2.573 185 F HA 0.652 5.180 4.527 0.000 0.000 0.316 185 F C -0.905 174.604 175.800 -0.485 0.000 1.148 185 F CA -1.104 56.711 58.000 -0.310 0.000 0.940 185 F CB 1.320 40.294 39.000 -0.043 0.000 1.214 185 F HN 0.422 nan 8.300 nan 0.000 0.448 186 F N 1.893 122.018 119.950 0.292 0.000 2.480 186 F HA 0.818 5.345 4.527 0.000 0.000 0.329 186 F C 0.122 176.102 175.800 0.300 0.000 1.091 186 F CA -0.959 57.200 58.000 0.265 0.000 0.972 186 F CB 2.051 41.204 39.000 0.255 0.000 1.150 186 F HN 0.609 nan 8.300 nan 0.000 0.467 187 A N 1.895 124.981 122.820 0.444 0.000 2.374 187 A HA 0.771 5.092 4.320 0.000 0.000 0.305 187 A C -0.759 177.006 177.584 0.303 0.000 1.053 187 A CA -0.578 51.670 52.037 0.352 0.000 0.726 187 A CB 1.799 20.942 19.000 0.238 0.000 1.229 187 A HN 0.663 nan 8.150 nan 0.000 0.431 188 T N 0.150 114.862 114.554 0.263 0.000 2.894 188 T HA 0.475 4.826 4.350 0.000 0.000 0.309 188 T C -0.756 174.026 174.700 0.137 0.000 1.208 188 T CA -0.053 62.182 62.100 0.226 0.000 1.016 188 T CB 1.297 70.355 68.868 0.317 0.000 1.192 188 T HN 0.684 nan 8.240 nan 0.000 0.491 189 D N 1.473 121.940 120.400 0.111 0.000 2.340 189 D HA 0.307 4.947 4.640 0.000 0.000 0.217 189 D C 0.882 177.207 176.300 0.042 0.000 1.081 189 D CA -0.287 53.752 54.000 0.066 0.000 0.842 189 D CB -0.331 40.504 40.800 0.058 0.000 0.934 189 D HN 0.626 nan 8.370 nan 0.000 0.511 190 A N 0.874 123.715 122.820 0.036 0.000 2.531 190 A HA 0.131 4.451 4.320 0.000 0.000 0.236 190 A C 0.480 178.021 177.584 -0.073 0.000 1.062 190 A CA -0.211 51.808 52.037 -0.030 0.000 0.760 190 A CB 0.180 19.091 19.000 -0.148 0.000 0.995 190 A HN 0.203 nan 8.150 nan 0.000 0.501 191 R N 2.059 122.525 120.500 -0.058 0.000 2.229 191 R HA 0.594 4.934 4.340 0.000 0.000 0.328 191 R C -1.473 174.769 176.300 -0.096 0.000 1.009 191 R CA -0.218 55.843 56.100 -0.064 0.000 0.864 191 R CB 0.249 30.531 30.300 -0.031 0.000 1.085 191 R HN 0.726 nan 8.270 nan 0.000 0.453 192 L N 2.633 123.784 121.223 -0.120 0.000 2.422 192 L HA 0.291 4.631 4.340 0.000 0.000 0.264 192 L C -0.478 176.343 176.870 -0.082 0.000 0.984 192 L CA -1.130 53.633 54.840 -0.129 0.000 0.819 192 L CB 2.152 44.069 42.059 -0.237 0.000 1.330 192 L HN 0.592 nan 8.230 nan 0.000 0.410 193 D N 3.289 123.656 120.400 -0.055 0.000 2.581 193 D HA -0.024 4.616 4.640 0.000 0.000 0.238 193 D C -1.514 174.763 176.300 -0.039 0.000 1.145 193 D CA -0.544 53.435 54.000 -0.035 0.000 0.866 193 D CB 1.090 41.878 40.800 -0.019 0.000 1.151 193 D HN 0.227 nan 8.370 nan 0.000 0.500 194 P HA -0.187 nan 4.420 nan 0.000 0.216 194 P C 0.704 177.989 177.300 -0.024 0.000 1.150 194 P CA 1.443 64.523 63.100 -0.034 0.000 0.837 194 P CB 0.075 31.760 31.700 -0.024 0.000 0.786 195 A N 0.160 122.973 122.820 -0.011 0.000 1.874 195 A HA -0.155 4.165 4.320 0.000 0.000 0.214 195 A C 2.135 179.726 177.584 0.013 0.000 1.189 195 A CA 1.323 53.361 52.037 0.002 0.000 0.615 195 A CB -1.147 17.856 19.000 0.005 0.000 0.830 195 A HN 0.168 nan 8.150 nan 0.000 0.443 196 E N -0.235 119.972 120.200 0.011 0.000 2.153 196 E HA -0.267 4.083 4.350 0.000 0.000 0.194 196 E C 2.142 178.761 176.600 0.033 0.000 0.988 196 E CA 1.250 57.665 56.400 0.025 0.000 0.811 196 E CB -0.240 29.472 29.700 0.020 0.000 0.746 196 E HN 0.820 nan 8.360 nan 0.000 0.466 197 Q N 1.058 120.859 119.800 0.001 0.000 2.135 197 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 197 Q C 1.216 177.254 176.000 0.064 0.000 0.981 197 Q CA 1.772 57.573 55.803 -0.004 0.000 0.856 197 Q CB 0.116 28.807 28.738 -0.079 0.000 0.902 197 Q HN 0.187 nan 8.270 nan 0.000 0.425 198 D N -0.089 120.338 120.400 0.045 0.000 2.123 198 D HA -0.096 4.544 4.640 0.000 0.000 0.200 198 D C 1.996 178.384 176.300 0.146 0.000 0.976 198 D CA 0.945 54.998 54.000 0.089 0.000 0.831 198 D CB -0.090 40.736 40.800 0.044 0.000 0.974 198 D HN 0.308 nan 8.370 nan 0.000 0.469 199 R N 0.699 121.260 120.500 0.100 0.000 2.066 199 R HA -0.016 4.324 4.340 0.000 0.000 0.232 199 R C 2.563 178.931 176.300 0.113 0.000 1.131 199 R CA 0.645 56.801 56.100 0.094 0.000 0.955 199 R CB -0.602 29.737 30.300 0.065 0.000 0.851 199 R HN 0.238 nan 8.270 nan 0.000 0.432 200 L N 0.151 121.450 121.223 0.125 0.000 2.079 200 L HA -0.140 4.200 4.340 0.000 0.000 0.210 200 L C 2.185 179.157 176.870 0.171 0.000 1.081 200 L CA 1.667 56.593 54.840 0.144 0.000 0.752 200 L CB -0.409 41.748 42.059 0.164 0.000 0.896 200 L HN 0.124 nan 8.230 nan 0.000 0.433 201 F N 0.945 120.928 119.950 0.055 0.000 2.206 201 F HA -0.048 4.479 4.527 0.000 0.000 0.298 201 F C 2.664 178.490 175.800 0.043 0.000 1.090 201 F CA 0.987 59.011 58.000 0.039 0.000 1.323 201 F CB -0.183 38.834 39.000 0.028 0.000 1.028 201 F HN -0.071 nan 8.300 nan 0.000 0.492 202 R N 0.456 121.020 120.500 0.106 0.000 2.066 202 R HA -0.092 4.248 4.340 0.000 0.000 0.232 202 R C 2.360 178.645 176.300 -0.024 0.000 1.131 202 R CA 1.572 57.684 56.100 0.020 0.000 0.955 202 R CB -0.499 29.866 30.300 0.109 0.000 0.851 202 R HN 0.325 nan 8.270 nan 0.000 0.432 203 R N 0.181 120.695 120.500 0.025 0.000 2.091 203 R HA -0.103 4.238 4.340 0.000 0.000 0.238 203 R C 2.325 178.644 176.300 0.033 0.000 1.136 203 R CA 1.461 57.587 56.100 0.043 0.000 0.959 203 R CB -0.352 29.983 30.300 0.058 0.000 0.856 203 R HN 0.069 nan 8.270 nan 0.000 0.437 204 V N 0.844 120.749 119.914 -0.016 0.000 2.323 204 V HA -0.223 3.897 4.120 0.000 0.000 0.244 204 V C 2.409 178.418 176.094 -0.142 0.000 1.041 204 V CA 1.362 63.635 62.300 -0.046 0.000 1.025 204 V CB -0.357 31.390 31.823 -0.127 0.000 0.656 204 V HN 0.240 nan 8.190 nan 0.000 0.451 205 M N 0.131 119.597 119.600 -0.224 0.000 2.089 205 M HA -0.235 4.245 4.480 0.000 0.000 0.257 205 M C 1.961 178.260 176.300 -0.002 0.000 1.071 205 M CA 1.865 57.081 55.300 -0.140 0.000 1.096 205 M CB -1.452 30.966 32.600 -0.302 0.000 1.330 205 M HN 0.361 nan 8.290 nan 0.000 0.403 206 D N -0.500 119.914 120.400 0.024 0.000 2.144 206 D HA -0.113 4.527 4.640 0.000 0.000 0.199 206 D C 2.128 178.569 176.300 0.235 0.000 0.984 206 D CA 0.862 54.943 54.000 0.134 0.000 0.834 206 D CB -0.234 40.653 40.800 0.144 0.000 0.955 206 D HN 0.168 nan 8.370 nan 0.000 0.465 207 R N 0.085 120.652 120.500 0.112 0.000 2.276 207 R HA 0.031 4.371 4.340 0.000 0.000 0.203 207 R C 1.712 177.989 176.300 -0.038 0.000 1.017 207 R CA 0.775 56.870 56.100 -0.007 0.000 1.010 207 R CB -0.202 30.148 30.300 0.083 0.000 0.900 207 R HN 0.446 nan 8.270 nan 0.000 0.469 208 T N -3.924 110.592 114.554 -0.063 0.000 3.409 208 T HA 0.132 4.483 4.350 0.000 0.000 0.188 208 T C 1.641 176.266 174.700 -0.125 0.000 0.929 208 T CA -0.203 61.772 62.100 -0.209 0.000 1.184 208 T CB -0.601 67.983 68.868 -0.473 0.000 1.570 208 T HN -0.052 nan 8.240 nan 0.000 0.367 209 F N 2.589 122.521 119.950 -0.031 0.000 2.293 209 F HA 0.320 4.847 4.527 0.000 0.000 0.297 209 F C 1.905 177.721 175.800 0.027 0.000 1.089 209 F CA 0.454 58.452 58.000 -0.004 0.000 1.377 209 F CB -0.462 38.523 39.000 -0.026 0.000 1.051 209 F HN 0.204 nan 8.300 nan 0.000 0.511 210 N N 0.190 119.009 118.700 0.199 0.000 2.421 210 N HA 0.120 4.860 4.740 0.000 0.000 0.201 210 N C 0.808 176.420 175.510 0.169 0.000 1.198 210 N CA 0.535 53.672 53.050 0.144 0.000 0.838 210 N CB 0.098 38.648 38.487 0.107 0.000 1.011 210 N HN 0.190 nan 8.380 nan 0.000 0.463 211 A N -0.771 122.166 122.820 0.196 0.000 2.609 211 A HA 0.292 4.613 4.320 0.000 0.000 0.286 211 A C -0.070 177.639 177.584 0.209 0.000 1.138 211 A CA -0.236 51.952 52.037 0.252 0.000 0.960 211 A CB 0.703 19.889 19.000 0.311 0.000 1.208 211 A HN 0.045 nan 8.150 nan 0.000 0.541 212 V N 0.033 120.048 119.914 0.168 0.000 2.656 212 V HA 0.797 4.917 4.120 0.000 0.000 0.307 212 V C -0.992 175.168 176.094 0.111 0.000 1.051 212 V CA -0.086 62.310 62.300 0.159 0.000 0.893 212 V CB 2.052 33.954 31.823 0.132 0.000 0.999 212 V HN 0.381 nan 8.190 nan 0.000 0.426 213 S N 6.262 122.017 115.700 0.092 0.000 2.689 213 S HA 0.493 4.963 4.470 0.000 0.000 0.274 213 S C 0.181 174.810 174.600 0.048 0.000 1.176 213 S CA -0.697 57.540 58.200 0.062 0.000 1.014 213 S CB 1.180 64.403 63.200 0.039 0.000 1.071 213 S HN 0.572 nan 8.310 nan 0.000 0.478 214 I N 3.169 123.770 120.570 0.051 0.000 2.556 214 I HA 0.161 4.331 4.170 0.000 0.000 0.251 214 I C 0.983 177.090 176.117 -0.016 0.000 1.105 214 I CA 0.819 62.142 61.300 0.039 0.000 1.436 214 I CB -0.446 37.608 38.000 0.091 0.000 1.139 214 I HN 0.776 nan 8.210 nan 0.000 0.438 215 D N -1.214 119.195 120.400 0.016 0.000 2.562 215 D HA -0.002 4.638 4.640 0.000 0.000 0.246 215 D C 0.889 177.194 176.300 0.008 0.000 1.347 215 D CA 0.946 54.937 54.000 -0.015 0.000 0.800 215 D CB -0.216 40.647 40.800 0.105 0.000 1.111 215 D HN 0.295 nan 8.370 nan 0.000 0.508 216 T N -2.667 111.895 114.554 0.014 0.000 7.578 216 T HA -0.271 4.079 4.350 0.000 0.000 0.299 216 T C -0.288 174.428 174.700 0.027 0.000 2.097 216 T CA 1.395 63.503 62.100 0.014 0.000 3.248 216 T CB -2.246 66.622 68.868 -0.000 0.000 2.014 216 T HN 0.230 nan 8.240 nan 0.000 1.198 217 D N 2.643 123.069 120.400 0.043 0.000 2.639 217 D HA 0.313 4.954 4.640 0.000 0.000 0.233 217 D C 0.154 176.478 176.300 0.041 0.000 1.161 217 D CA 0.099 54.125 54.000 0.044 0.000 1.003 217 D CB 0.680 41.516 40.800 0.060 0.000 1.034 217 D HN 0.553 nan 8.370 nan 0.000 0.514 218 T N 1.008 115.582 114.554 0.033 0.000 2.656 218 T HA -0.040 4.311 4.350 0.000 0.000 0.258 218 T C 1.041 175.756 174.700 0.026 0.000 1.020 218 T CA 0.393 62.511 62.100 0.029 0.000 1.191 218 T CB 0.131 69.013 68.868 0.023 0.000 1.004 218 T HN 0.273 nan 8.240 nan 0.000 0.498 219 S N 2.866 118.581 115.700 0.025 0.000 2.608 219 S HA 0.174 4.644 4.470 0.000 0.000 0.261 219 S C 1.491 176.102 174.600 0.017 0.000 1.314 219 S CA -0.149 58.063 58.200 0.021 0.000 0.992 219 S CB 0.712 63.924 63.200 0.020 0.000 0.935 219 S HN 0.793 nan 8.310 nan 0.000 0.564 220 T N -1.044 113.520 114.554 0.016 0.000 3.188 220 T HA 0.314 4.665 4.350 0.000 0.000 0.250 220 T C 0.723 175.433 174.700 0.016 0.000 1.077 220 T CA 0.139 62.248 62.100 0.015 0.000 0.967 220 T CB -0.314 68.563 68.868 0.015 0.000 1.006 220 T HN 0.474 nan 8.240 nan 0.000 0.552 221 S N 0.106 115.815 115.700 0.015 0.000 2.733 221 S HA 0.165 4.635 4.470 0.000 0.000 0.270 221 S C -0.414 174.189 174.600 0.006 0.000 1.062 221 S CA -0.552 57.658 58.200 0.016 0.000 1.256 221 S CB 0.341 63.552 63.200 0.019 0.000 1.187 221 S HN 0.436 nan 8.310 nan 0.000 0.666 222 D N 3.558 123.956 120.400 -0.004 0.000 2.531 222 D HA 0.201 4.842 4.640 0.000 0.000 0.239 222 D C -0.241 176.034 176.300 -0.042 0.000 1.144 222 D CA 1.191 55.172 54.000 -0.032 0.000 0.869 222 D CB 0.575 41.362 40.800 -0.023 0.000 1.160 222 D HN 0.083 nan 8.370 nan 0.000 0.484 223 T N 0.929 115.426 114.554 -0.095 0.000 2.921 223 T HA 0.639 4.989 4.350 0.000 0.000 0.297 223 T C -0.713 173.848 174.700 -0.231 0.000 1.013 223 T CA -0.741 61.309 62.100 -0.084 0.000 0.990 223 T CB 1.775 70.648 68.868 0.008 0.000 1.023 223 T HN 0.348 nan 8.240 nan 0.000 0.447 224 A N 2.963 125.712 122.820 -0.119 0.000 2.375 224 A HA 0.793 5.113 4.320 0.000 0.000 0.291 224 A C -0.821 176.885 177.584 0.203 0.000 1.160 224 A CA -0.593 51.381 52.037 -0.104 0.000 0.747 224 A CB 0.749 19.678 19.000 -0.118 0.000 1.170 224 A HN 0.675 nan 8.150 nan 0.000 0.458 225 V N 2.509 122.488 119.914 0.108 0.000 2.789 225 V HA 0.673 4.793 4.120 0.000 0.000 0.311 225 V C -0.890 175.233 176.094 0.049 0.000 1.073 225 V CA -0.694 61.580 62.300 -0.044 0.000 0.921 225 V CB 1.773 33.516 31.823 -0.132 0.000 1.009 225 V HN 0.897 nan 8.190 nan 0.000 0.426 226 L N 3.895 124.929 121.223 -0.315 0.000 2.356 226 L HA 0.770 5.110 4.340 0.000 0.000 0.277 226 L C -1.476 175.165 176.870 -0.382 0.000 0.996 226 L CA -0.055 54.719 54.840 -0.109 0.000 0.822 226 L CB 1.322 43.382 42.059 0.002 0.000 1.256 226 L HN 0.456 nan 8.230 nan 0.000 0.413 227 F N 4.326 124.332 119.950 0.093 0.000 2.436 227 F HA 0.789 5.316 4.527 0.000 0.000 0.340 227 F C 0.436 176.257 175.800 0.034 0.000 1.113 227 F CA -0.408 57.612 58.000 0.033 0.000 1.022 227 F CB 1.993 41.017 39.000 0.040 0.000 1.128 227 F HN 0.668 nan 8.300 nan 0.000 0.466 228 A N 3.223 126.128 122.820 0.141 0.000 2.332 228 A HA 0.576 4.896 4.320 0.000 0.000 0.300 228 A C -1.079 176.532 177.584 0.045 0.000 1.153 228 A CA -0.826 51.243 52.037 0.053 0.000 0.764 228 A CB 0.409 19.363 19.000 -0.077 0.000 1.174 228 A HN 0.691 nan 8.150 nan 0.000 0.467 229 N N 1.957 120.685 118.700 0.047 0.000 2.558 229 N HA 0.366 5.106 4.740 0.000 0.000 0.242 229 N C 0.340 175.858 175.510 0.012 0.000 0.979 229 N CA -0.180 52.885 53.050 0.024 0.000 0.931 229 N CB 1.331 39.830 38.487 0.021 0.000 1.122 229 N HN 0.455 nan 8.380 nan 0.000 0.508 230 G N 2.282 111.081 108.800 -0.002 0.000 3.084 230 G HA2 0.054 4.014 3.960 0.000 0.000 0.254 230 G HA3 0.054 4.014 3.960 0.000 0.000 0.254 230 G C 0.706 175.608 174.900 0.004 0.000 0.834 230 G CA -0.310 44.785 45.100 -0.007 0.000 1.999 230 G HN 0.699 nan 8.290 nan 0.000 0.611 231 L N -0.044 121.186 121.223 0.012 0.000 2.552 231 L HA 0.058 4.399 4.340 0.000 0.000 0.227 231 L C 2.439 179.319 176.870 0.018 0.000 1.146 231 L CA 0.878 55.725 54.840 0.013 0.000 0.858 231 L CB 0.098 42.166 42.059 0.015 0.000 0.969 231 L HN 0.490 nan 8.230 nan 0.000 0.451 232 A N -0.585 122.249 122.820 0.023 0.000 2.390 232 A HA 0.495 4.815 4.320 0.000 0.000 0.232 232 A C 1.116 178.714 177.584 0.023 0.000 1.233 232 A CA 0.450 52.504 52.037 0.028 0.000 0.907 232 A CB 0.148 19.174 19.000 0.043 0.000 0.967 232 A HN 0.408 nan 8.150 nan 0.000 0.512 233 G N -1.712 107.096 108.800 0.014 0.000 2.757 233 G HA2 0.390 4.350 3.960 0.000 0.000 0.638 233 G HA3 0.390 4.350 3.960 0.000 0.000 0.638 233 G C -0.204 174.701 174.900 0.008 0.000 1.344 233 G CA 0.001 45.106 45.100 0.009 0.000 0.855 233 G HN 1.357 nan 8.290 nan 0.000 0.537 234 E N -1.315 118.889 120.200 0.006 0.000 2.366 234 E HA 0.614 4.964 4.350 0.000 0.000 0.266 234 E C 0.325 176.934 176.600 0.016 0.000 1.051 234 E CA 0.191 56.592 56.400 0.001 0.000 0.884 234 E CB 1.522 31.221 29.700 -0.000 0.000 1.006 234 E HN 1.890 nan 8.360 nan 0.000 0.417 235 V N 2.637 122.561 119.914 0.017 0.000 2.656 235 V HA 0.259 4.379 4.120 0.000 0.000 0.307 235 V C 0.041 176.171 176.094 0.061 0.000 1.051 235 V CA -1.185 61.150 62.300 0.059 0.000 0.893 235 V CB 2.035 33.925 31.823 0.112 0.000 0.999 235 V HN 0.962 nan 8.190 nan 0.000 0.426 236 D N 2.222 122.665 120.400 0.072 0.000 2.583 236 D HA 0.024 4.664 4.640 0.000 0.000 0.232 236 D C 1.097 177.463 176.300 0.111 0.000 1.128 236 D CA 0.861 54.904 54.000 0.072 0.000 0.859 236 D CB 1.788 42.624 40.800 0.061 0.000 1.169 236 D HN 0.721 nan 8.370 nan 0.000 0.481 237 A N 4.181 127.051 122.820 0.083 0.000 1.877 237 A HA -0.094 4.226 4.320 0.000 0.000 0.216 237 A C 2.105 179.773 177.584 0.140 0.000 1.186 237 A CA 1.920 54.021 52.037 0.107 0.000 0.620 237 A CB -0.907 18.130 19.000 0.062 0.000 0.822 237 A HN 0.684 nan 8.150 nan 0.000 0.443 238 G N -0.595 108.258 108.800 0.088 0.000 2.469 238 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 238 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 238 G C 1.464 176.404 174.900 0.066 0.000 1.150 238 G CA 1.164 46.304 45.100 0.066 0.000 0.763 238 G HN 0.656 nan 8.290 nan 0.000 0.561 239 E N -0.812 119.436 120.200 0.080 0.000 2.107 239 E HA 0.000 4.351 4.350 0.000 0.000 0.191 239 E C 2.012 178.643 176.600 0.052 0.000 0.982 239 E CA 0.339 56.770 56.400 0.053 0.000 0.809 239 E CB -0.160 29.578 29.700 0.063 0.000 0.756 239 E HN 0.490 nan 8.360 nan 0.000 0.459 240 F N 1.923 121.881 119.950 0.014 0.000 2.146 240 F HA -0.145 4.382 4.527 0.000 0.000 0.298 240 F C 2.313 178.123 175.800 0.016 0.000 1.096 240 F CA 1.627 59.638 58.000 0.018 0.000 1.275 240 F CB 0.097 39.111 39.000 0.023 0.000 1.008 240 F HN -0.079 nan 8.300 nan 0.000 0.480 241 E N 0.579 120.886 120.200 0.178 0.000 2.160 241 E HA -0.260 4.090 4.350 0.000 0.000 0.195 241 E C 2.061 178.637 176.600 -0.040 0.000 0.991 241 E CA 1.716 58.172 56.400 0.092 0.000 0.810 241 E CB -0.217 29.550 29.700 0.113 0.000 0.742 241 E HN 0.611 nan 8.360 nan 0.000 0.466 242 E N 0.550 120.712 120.200 -0.064 0.000 2.112 242 E HA 0.056 4.406 4.350 0.000 0.000 0.190 242 E C 1.966 178.504 176.600 -0.103 0.000 0.979 242 E CA 1.042 57.405 56.400 -0.062 0.000 0.814 242 E CB -0.741 28.924 29.700 -0.059 0.000 0.762 242 E HN 0.501 nan 8.360 nan 0.000 0.460 243 A N 0.238 122.929 122.820 -0.215 0.000 1.902 243 A HA 0.090 4.410 4.320 0.000 0.000 0.217 243 A C 2.411 179.791 177.584 -0.341 0.000 1.181 243 A CA 1.680 53.550 52.037 -0.279 0.000 0.623 243 A CB -0.401 18.384 19.000 -0.358 0.000 0.818 243 A HN 0.512 nan 8.150 nan 0.000 0.443 244 L N -1.001 119.929 121.223 -0.488 0.000 2.093 244 L HA -0.134 4.206 4.340 0.000 0.000 0.208 244 L C 2.328 179.033 176.870 -0.275 0.000 1.085 244 L CA 2.201 56.789 54.840 -0.420 0.000 0.755 244 L CB -0.803 41.046 42.059 -0.350 0.000 0.904 244 L HN 0.584 nan 8.230 nan 0.000 0.435 245 H N -0.836 118.098 119.070 -0.228 0.000 2.289 245 H HA -0.167 4.390 4.556 0.000 0.000 0.296 245 H C 1.837 177.065 175.328 -0.166 0.000 1.091 245 H CA 2.238 58.179 56.048 -0.178 0.000 1.274 245 H CB 0.055 29.734 29.762 -0.138 0.000 1.364 245 H HN 0.345 nan 8.280 nan 0.000 0.490 246 T N 0.547 115.088 114.554 -0.021 0.000 2.746 246 T HA -0.074 4.276 4.350 0.000 0.000 0.267 246 T C 2.168 176.817 174.700 -0.086 0.000 1.039 246 T CA 1.194 63.274 62.100 -0.034 0.000 1.142 246 T CB -0.425 68.425 68.868 -0.030 0.000 0.866 246 T HN 0.466 nan 8.240 nan 0.000 0.444 247 A N 1.244 124.008 122.820 -0.093 0.000 1.929 247 A HA 0.315 4.635 4.320 0.000 0.000 0.216 247 A C 2.616 180.193 177.584 -0.011 0.000 1.176 247 A CA 1.531 53.554 52.037 -0.023 0.000 0.628 247 A CB -0.970 18.055 19.000 0.041 0.000 0.816 247 A HN 0.480 nan 8.150 nan 0.000 0.444 248 A N -0.492 122.239 122.820 -0.148 0.000 1.933 248 A HA -0.020 4.300 4.320 0.000 0.000 0.218 248 A C 2.123 179.457 177.584 -0.416 0.000 1.175 248 A CA 1.684 53.628 52.037 -0.155 0.000 0.628 248 A CB -0.540 18.298 19.000 -0.270 0.000 0.814 248 A HN 0.605 nan 8.150 nan 0.000 0.444 249 L N -0.413 120.558 121.223 -0.419 0.000 2.072 249 L HA 0.026 4.366 4.340 0.000 0.000 0.205 249 L C 2.695 179.365 176.870 -0.332 0.000 1.079 249 L CA 1.989 56.572 54.840 -0.429 0.000 0.752 249 L CB -0.667 41.191 42.059 -0.334 0.000 0.906 249 L HN 0.323 nan 8.230 nan 0.000 0.436 250 A N -0.483 122.218 122.820 -0.199 0.000 1.940 250 A HA -0.203 4.117 4.320 0.000 0.000 0.219 250 A C 2.247 179.755 177.584 -0.125 0.000 1.176 250 A CA 2.111 54.066 52.037 -0.137 0.000 0.631 250 A CB -0.941 18.019 19.000 -0.068 0.000 0.814 250 A HN 0.503 nan 8.150 nan 0.000 0.446 251 L N -0.613 120.550 121.223 -0.101 0.000 2.046 251 L HA -0.162 4.178 4.340 0.000 0.000 0.208 251 L C 2.516 179.292 176.870 -0.155 0.000 1.077 251 L CA 1.173 55.987 54.840 -0.043 0.000 0.747 251 L CB -0.486 41.678 42.059 0.176 0.000 0.896 251 L HN 0.261 nan 8.230 nan 0.000 0.432 252 V N -0.490 119.186 119.914 -0.396 0.000 2.358 252 V HA -0.264 3.856 4.120 0.000 0.000 0.246 252 V C 2.405 178.317 176.094 -0.304 0.000 1.047 252 V CA 1.648 63.693 62.300 -0.426 0.000 1.035 252 V CB -0.586 30.855 31.823 -0.637 0.000 0.658 252 V HN 0.399 nan 8.190 nan 0.000 0.452 253 K N -0.479 119.711 120.400 -0.349 0.000 2.217 253 K HA -0.136 4.184 4.320 0.000 0.000 0.202 253 K C 1.937 178.461 176.600 -0.127 0.000 1.051 253 K CA 1.067 57.187 56.287 -0.277 0.000 0.952 253 K CB -0.259 32.060 32.500 -0.301 0.000 0.736 253 K HN 0.393 nan 8.250 nan 0.000 0.453 254 D N 1.491 121.831 120.400 -0.100 0.000 2.092 254 D HA -0.142 4.498 4.640 0.000 0.000 0.193 254 D C 1.827 178.119 176.300 -0.013 0.000 0.994 254 D CA 1.054 55.030 54.000 -0.039 0.000 0.828 254 D CB -0.101 40.688 40.800 -0.018 0.000 0.963 254 D HN 0.105 nan 8.370 nan 0.000 0.450 255 I N 0.613 121.178 120.570 -0.010 0.000 2.208 255 I HA -0.287 3.883 4.170 0.000 0.000 0.245 255 I C 2.358 178.493 176.117 0.030 0.000 1.097 255 I CA 1.232 62.547 61.300 0.027 0.000 1.363 255 I CB -0.144 37.888 38.000 0.054 0.000 1.051 255 I HN -0.027 nan 8.210 nan 0.000 0.413 256 A N -0.842 121.985 122.820 0.012 0.000 1.975 256 A HA -0.088 4.232 4.320 0.000 0.000 0.215 256 A C 2.386 179.994 177.584 0.041 0.000 1.170 256 A CA 1.232 53.293 52.037 0.040 0.000 0.656 256 A CB -0.413 18.623 19.000 0.059 0.000 0.821 256 A HN 0.296 nan 8.150 nan 0.000 0.449 257 S N -0.742 114.971 115.700 0.022 0.000 2.474 257 S HA -0.110 4.360 4.470 0.000 0.000 0.235 257 S C 1.292 175.913 174.600 0.035 0.000 0.997 257 S CA 1.474 59.690 58.200 0.027 0.000 0.949 257 S CB -0.197 63.009 63.200 0.011 0.000 0.766 257 S HN 0.755 nan 8.310 nan 0.000 0.517 258 D N 0.111 120.533 120.400 0.037 0.000 2.469 258 D HA 0.215 4.855 4.640 0.000 0.000 0.213 258 D C 0.813 177.145 176.300 0.055 0.000 1.135 258 D CA 0.007 54.031 54.000 0.040 0.000 0.834 258 D CB 0.063 40.882 40.800 0.032 0.000 1.009 258 D HN 0.255 nan 8.370 nan 0.000 0.507 259 G N 0.885 109.725 108.800 0.067 0.000 2.464 259 G HA2 -0.052 3.908 3.960 0.000 0.000 0.231 259 G HA3 -0.052 3.908 3.960 0.000 0.000 0.231 259 G C -0.085 174.883 174.900 0.115 0.000 1.267 259 G CA -0.271 44.885 45.100 0.094 0.000 0.863 259 G HN 0.344 nan 8.290 nan 0.000 0.559 260 E N 0.526 120.809 120.200 0.138 0.000 2.966 260 E HA 0.177 4.528 4.350 0.000 0.000 0.254 260 E C 1.486 178.199 176.600 0.188 0.000 0.923 260 E CA 1.124 57.597 56.400 0.121 0.000 0.960 260 E CB 0.088 29.799 29.700 0.019 0.000 0.901 260 E HN 1.025 nan 8.360 nan 0.000 0.525 261 G N 2.420 111.283 108.800 0.104 0.000 2.212 261 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 261 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 261 G C 0.371 175.332 174.900 0.102 0.000 1.002 261 G CA 0.245 45.405 45.100 0.101 0.000 0.729 261 G HN 0.777 nan 8.290 nan 0.000 0.517 262 A N -0.755 122.125 122.820 0.100 0.000 2.371 262 A HA 0.828 5.148 4.320 0.000 0.000 0.257 262 A C 1.263 178.904 177.584 0.096 0.000 1.089 262 A CA 0.865 52.955 52.037 0.088 0.000 0.794 262 A CB 1.056 20.101 19.000 0.076 0.000 1.029 262 A HN 1.663 nan 8.150 nan 0.000 0.488 263 A N 1.646 124.540 122.820 0.123 0.000 2.324 263 A HA 0.347 4.667 4.320 0.000 0.000 0.220 263 A C 0.569 178.196 177.584 0.071 0.000 1.209 263 A CA 0.293 52.391 52.037 0.101 0.000 0.918 263 A CB 0.190 19.264 19.000 0.124 0.000 0.959 263 A HN 0.724 nan 8.150 nan 0.000 0.507 264 K N -0.278 120.169 120.400 0.078 0.000 2.502 264 K HA 0.614 4.934 4.320 0.000 0.000 0.257 264 K C -1.523 175.112 176.600 0.058 0.000 0.938 264 K CA -0.643 55.677 56.287 0.056 0.000 0.819 264 K CB 2.112 34.639 32.500 0.044 0.000 1.333 264 K HN 0.130 nan 8.250 nan 0.000 0.434 265 L N 2.792 124.048 121.223 0.055 0.000 2.307 265 L HA 0.533 4.874 4.340 0.000 0.000 0.282 265 L C -1.062 175.857 176.870 0.082 0.000 1.051 265 L CA -0.698 54.186 54.840 0.073 0.000 0.804 265 L CB 0.699 42.801 42.059 0.073 0.000 1.197 265 L HN 0.578 nan 8.230 nan 0.000 0.431 266 I N 4.367 124.991 120.570 0.090 0.000 2.404 266 I HA 0.403 4.574 4.170 0.000 0.000 0.293 266 I C -0.438 175.726 176.117 0.078 0.000 0.992 266 I CA -0.463 60.881 61.300 0.074 0.000 1.149 266 I CB 1.816 39.846 38.000 0.050 0.000 1.315 266 I HN 0.643 nan 8.210 nan 0.000 0.446 267 E N 5.857 126.087 120.200 0.049 0.000 2.187 267 E HA 0.592 4.942 4.350 0.000 0.000 0.268 267 E C -1.722 174.810 176.600 -0.113 0.000 0.896 267 E CA -0.655 55.715 56.400 -0.051 0.000 0.766 267 E CB 2.027 31.755 29.700 0.047 0.000 1.142 267 E HN 0.397 nan 8.360 nan 0.000 0.408 268 V N 4.860 124.653 119.914 -0.202 0.000 2.443 268 V HA 0.248 4.368 4.120 0.000 0.000 0.293 268 V C -0.618 175.385 176.094 -0.150 0.000 1.021 268 V CA -0.829 61.380 62.300 -0.152 0.000 0.848 268 V CB 1.420 33.169 31.823 -0.124 0.000 0.998 268 V HN 0.701 nan 8.190 nan 0.000 0.424 269 Q N 3.746 123.477 119.800 -0.115 0.000 2.400 269 Q HA 0.548 4.888 4.340 0.000 0.000 0.255 269 Q C -0.985 174.980 176.000 -0.058 0.000 1.008 269 Q CA -0.484 55.265 55.803 -0.090 0.000 0.841 269 Q CB 2.377 31.070 28.738 -0.075 0.000 1.220 269 Q HN 0.595 nan 8.270 nan 0.000 0.474 270 V N 2.764 122.661 119.914 -0.029 0.000 2.394 270 V HA 0.483 4.603 4.120 0.000 0.000 0.282 270 V C 0.219 176.316 176.094 0.005 0.000 1.031 270 V CA -0.421 61.874 62.300 -0.009 0.000 0.881 270 V CB 1.432 33.258 31.823 0.004 0.000 0.982 270 V HN 0.840 nan 8.190 nan 0.000 0.451 271 T N 0.182 114.734 114.554 -0.002 0.000 2.906 271 T HA 0.726 5.076 4.350 0.000 0.000 0.295 271 T C 0.620 175.322 174.700 0.003 0.000 1.061 271 T CA -0.069 62.032 62.100 0.001 0.000 1.000 271 T CB 1.839 70.701 68.868 -0.010 0.000 1.103 271 T HN 1.599 nan 8.240 nan 0.000 0.486 272 G N 0.151 108.954 108.800 0.005 0.000 2.159 272 G HA2 0.143 4.103 3.960 0.000 0.000 0.227 272 G HA3 0.143 4.103 3.960 0.000 0.000 0.227 272 G C 0.334 175.238 174.900 0.007 0.000 0.986 272 G CA -0.042 45.061 45.100 0.004 0.000 0.651 272 G HN 1.436 nan 8.290 nan 0.000 0.523 273 A N 0.342 123.168 122.820 0.009 0.000 2.313 273 A HA 0.689 5.009 4.320 0.000 0.000 0.261 273 A C 1.648 179.235 177.584 0.005 0.000 1.090 273 A CA 0.786 52.827 52.037 0.007 0.000 0.807 273 A CB 0.188 19.193 19.000 0.007 0.000 1.055 273 A HN 1.068 nan 8.150 nan 0.000 0.492 274 R N -0.123 120.378 120.500 0.001 0.000 2.120 274 R HA -0.089 4.251 4.340 0.000 0.000 0.234 274 R C -0.529 175.772 176.300 0.002 0.000 1.123 274 R CA 1.642 57.743 56.100 0.001 0.000 0.975 274 R CB -0.489 29.809 30.300 -0.002 0.000 0.866 274 R HN 0.802 nan 8.270 nan 0.000 0.446 275 D N -1.863 118.538 120.400 0.001 0.000 2.615 275 D HA 0.116 4.756 4.640 0.000 0.000 0.267 275 D C -0.577 175.729 176.300 0.010 0.000 1.236 275 D CA -0.838 53.165 54.000 0.005 0.000 0.839 275 D CB 0.465 41.263 40.800 -0.003 0.000 1.380 275 D HN -0.256 nan 8.370 nan 0.000 0.433 276 D N -0.032 120.387 120.400 0.031 0.000 2.149 276 D HA -0.077 4.564 4.640 0.000 0.000 0.198 276 D C 1.917 178.176 176.300 -0.067 0.000 0.990 276 D CA 2.272 56.313 54.000 0.069 0.000 0.839 276 D CB -0.399 40.494 40.800 0.156 0.000 0.948 276 D HN 0.534 nan 8.370 nan 0.000 0.460 277 A N 0.436 123.194 122.820 -0.103 0.000 1.930 277 A HA -0.210 4.110 4.320 0.000 0.000 0.217 277 A C 2.125 179.612 177.584 -0.161 0.000 1.175 277 A CA 1.621 53.546 52.037 -0.188 0.000 0.627 277 A CB -0.589 18.338 19.000 -0.122 0.000 0.815 277 A HN 0.251 nan 8.150 nan 0.000 0.443 278 Q N -0.515 119.232 119.800 -0.089 0.000 2.046 278 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 278 Q C 2.192 178.154 176.000 -0.062 0.000 0.975 278 Q CA 1.437 57.201 55.803 -0.065 0.000 0.836 278 Q CB -0.350 28.367 28.738 -0.035 0.000 0.896 278 Q HN 0.583 nan 8.270 nan 0.000 0.428 279 A N 1.274 124.071 122.820 -0.040 0.000 1.940 279 A HA -0.243 4.078 4.320 0.000 0.000 0.219 279 A C 2.019 179.589 177.584 -0.023 0.000 1.176 279 A CA 1.821 53.858 52.037 -0.000 0.000 0.631 279 A CB -0.554 18.488 19.000 0.071 0.000 0.814 279 A HN 0.392 nan 8.150 nan 0.000 0.446 280 K N -0.567 119.736 120.400 -0.163 0.000 2.103 280 K HA -0.090 4.230 4.320 0.000 0.000 0.204 280 K C 2.311 178.812 176.600 -0.164 0.000 1.052 280 K CA 1.037 57.165 56.287 -0.266 0.000 0.945 280 K CB -0.182 31.784 32.500 -0.890 0.000 0.722 280 K HN 0.447 nan 8.250 nan 0.000 0.443 281 R N 0.636 121.046 120.500 -0.150 0.000 2.115 281 R HA -0.066 4.274 4.340 0.000 0.000 0.230 281 R C 1.814 178.076 176.300 -0.064 0.000 1.111 281 R CA 1.114 57.154 56.100 -0.101 0.000 0.976 281 R CB -0.002 30.242 30.300 -0.093 0.000 0.870 281 R HN 0.068 nan 8.270 nan 0.000 0.445 282 V N 0.381 120.264 119.914 -0.053 0.000 2.323 282 V HA -0.072 4.048 4.120 0.000 0.000 0.244 282 V C 2.512 178.583 176.094 -0.038 0.000 1.041 282 V CA 1.855 64.133 62.300 -0.038 0.000 1.025 282 V CB -1.003 30.803 31.823 -0.028 0.000 0.656 282 V HN 0.597 nan 8.190 nan 0.000 0.451 283 G N 0.124 108.903 108.800 -0.034 0.000 2.503 283 G HA2 -0.287 3.673 3.960 0.000 0.000 0.221 283 G HA3 -0.287 3.673 3.960 0.000 0.000 0.221 283 G C 1.692 176.570 174.900 -0.038 0.000 1.131 283 G CA 0.960 46.038 45.100 -0.036 0.000 0.756 283 G HN 0.344 nan 8.290 nan 0.000 0.572 284 K N 0.016 120.393 120.400 -0.038 0.000 2.031 284 K HA 0.002 4.323 4.320 0.000 0.000 0.205 284 K C 2.809 179.391 176.600 -0.030 0.000 1.049 284 K CA 1.239 57.507 56.287 -0.032 0.000 0.939 284 K CB -1.104 31.372 32.500 -0.038 0.000 0.717 284 K HN 0.252 nan 8.250 nan 0.000 0.438 285 T N 1.822 116.356 114.554 -0.034 0.000 2.665 285 T HA -0.128 4.223 4.350 0.000 0.000 0.268 285 T C 2.067 176.750 174.700 -0.028 0.000 1.035 285 T CA 1.621 63.703 62.100 -0.030 0.000 1.151 285 T CB -0.293 68.557 68.868 -0.030 0.000 0.862 285 T HN -0.092 nan 8.240 nan 0.000 0.438 286 V N 0.707 120.603 119.914 -0.031 0.000 2.237 286 V HA -0.110 4.010 4.120 0.000 0.000 0.245 286 V C 2.521 178.600 176.094 -0.026 0.000 1.046 286 V CA 1.480 63.762 62.300 -0.030 0.000 1.007 286 V CB -0.766 31.030 31.823 -0.046 0.000 0.638 286 V HN 0.331 nan 8.190 nan 0.000 0.445 287 V N 0.594 120.490 119.914 -0.030 0.000 3.141 287 V HA -0.065 4.055 4.120 0.000 0.000 0.265 287 V C 1.633 177.715 176.094 -0.021 0.000 1.126 287 V CA 1.635 63.921 62.300 -0.023 0.000 1.141 287 V CB -0.566 31.243 31.823 -0.024 0.000 0.743 287 V HN 0.623 nan 8.190 nan 0.000 0.492 288 N N -0.319 118.366 118.700 -0.025 0.000 2.184 288 N HA 0.099 4.840 4.740 0.000 0.000 0.206 288 N C 0.681 176.170 175.510 -0.035 0.000 1.151 288 N CA 0.472 53.503 53.050 -0.031 0.000 0.878 288 N CB 0.624 39.095 38.487 -0.026 0.000 1.014 288 N HN 0.431 nan 8.380 nan 0.000 0.512 289 S N 2.441 118.124 115.700 -0.028 0.000 2.488 289 S HA 0.191 4.661 4.470 0.000 0.000 0.278 289 S C -1.464 173.117 174.600 -0.032 0.000 1.259 289 S CA -1.110 57.075 58.200 -0.026 0.000 1.061 289 S CB 1.359 64.549 63.200 -0.017 0.000 0.910 289 S HN -0.063 nan 8.310 nan 0.000 0.491 290 P HA -0.094 nan 4.420 nan 0.000 0.218 290 P C 1.436 178.715 177.300 -0.034 0.000 1.148 290 P CA 1.013 64.081 63.100 -0.053 0.000 0.822 290 P CB 0.000 31.666 31.700 -0.057 0.000 0.784 291 L N -1.274 119.935 121.223 -0.024 0.000 2.017 291 L HA -0.141 4.199 4.340 0.000 0.000 0.208 291 L C 2.515 179.388 176.870 0.005 0.000 1.073 291 L CA 1.295 56.126 54.840 -0.015 0.000 0.745 291 L CB -1.256 40.790 42.059 -0.022 0.000 0.894 291 L HN -0.141 nan 8.230 nan 0.000 0.432 292 V N 0.249 120.174 119.914 0.018 0.000 2.252 292 V HA -0.351 3.769 4.120 0.000 0.000 0.249 292 V C 2.546 178.678 176.094 0.063 0.000 1.056 292 V CA 2.031 64.367 62.300 0.059 0.000 1.022 292 V CB -0.456 31.399 31.823 0.052 0.000 0.641 292 V HN 0.415 nan 8.190 nan 0.000 0.445 293 K N -0.090 120.324 120.400 0.024 0.000 2.103 293 K HA -0.188 4.132 4.320 0.000 0.000 0.207 293 K C 2.121 178.734 176.600 0.022 0.000 1.048 293 K CA 2.053 58.347 56.287 0.011 0.000 0.930 293 K CB -0.501 31.974 32.500 -0.042 0.000 0.716 293 K HN 0.755 nan 8.250 nan 0.000 0.444 294 T N -0.354 114.206 114.554 0.010 0.000 2.737 294 T HA -0.055 4.295 4.350 0.000 0.000 0.265 294 T C 2.161 176.911 174.700 0.084 0.000 1.038 294 T CA 0.963 63.083 62.100 0.033 0.000 1.144 294 T CB -0.462 68.408 68.868 0.003 0.000 0.866 294 T HN 0.191 nan 8.240 nan 0.000 0.434 295 A N 1.292 124.144 122.820 0.053 0.000 1.917 295 A HA -0.041 4.279 4.320 0.000 0.000 0.219 295 A C 2.634 180.252 177.584 0.057 0.000 1.182 295 A CA 1.749 53.809 52.037 0.038 0.000 0.633 295 A CB -1.275 17.736 19.000 0.019 0.000 0.819 295 A HN 0.389 nan 8.150 nan 0.000 0.448 296 V N -0.722 119.250 119.914 0.097 0.000 2.358 296 V HA -0.266 3.854 4.120 0.000 0.000 0.246 296 V C 2.447 178.597 176.094 0.093 0.000 1.047 296 V CA 2.444 64.805 62.300 0.101 0.000 1.035 296 V CB -0.984 30.917 31.823 0.130 0.000 0.658 296 V HN 0.848 nan 8.190 nan 0.000 0.452 297 H N 0.846 119.919 119.070 0.005 0.000 2.390 297 H HA -0.111 4.445 4.556 0.000 0.000 0.298 297 H C 1.981 177.305 175.328 -0.006 0.000 1.106 297 H CA 1.809 57.857 56.048 -0.000 0.000 1.297 297 H CB -0.307 29.455 29.762 0.000 0.000 1.375 297 H HN 0.405 nan 8.280 nan 0.000 0.509 298 G N -2.257 106.548 108.800 0.008 0.000 3.189 298 G HA2 0.065 4.026 3.960 0.000 0.000 0.225 298 G HA3 0.065 4.026 3.960 0.000 0.000 0.225 298 G C 0.364 175.222 174.900 -0.069 0.000 1.159 298 G CA 0.320 45.381 45.100 -0.065 0.000 0.763 298 G HN 0.556 nan 8.290 nan 0.000 0.549 299 C N 0.631 119.893 119.300 -0.063 0.000 4.356 299 C HA -0.133 4.327 4.460 0.000 0.000 0.296 299 C C 0.256 175.205 174.990 -0.069 0.000 1.424 299 C CA -0.012 58.965 59.018 -0.068 0.000 2.000 299 C CB -2.278 25.418 27.740 -0.073 0.000 1.262 299 C HN 0.575 nan 8.230 nan 0.000 0.789 300 D N 1.228 121.587 120.400 -0.067 0.000 2.317 300 D HA 0.335 4.975 4.640 0.000 0.000 0.234 300 D C -1.389 174.822 176.300 -0.149 0.000 1.112 300 D CA -1.702 52.248 54.000 -0.082 0.000 0.840 300 D CB 1.139 41.903 40.800 -0.059 0.000 1.078 300 D HN 0.276 nan 8.370 nan 0.000 0.486 301 P HA 0.098 nan 4.420 nan 0.000 0.226 301 P C -0.255 176.938 177.300 -0.177 0.000 1.783 301 P CA -0.362 62.564 63.100 -0.289 0.000 0.980 301 P CB -0.202 31.399 31.700 -0.165 0.000 1.967 302 N N 2.121 120.706 118.700 -0.191 0.000 3.331 302 N HA 0.001 4.741 4.740 0.000 0.000 0.303 302 N C 1.359 176.778 175.510 -0.152 0.000 1.326 302 N CA -0.549 52.376 53.050 -0.208 0.000 1.207 302 N CB -0.222 38.183 38.487 -0.137 0.000 1.477 302 N HN 0.419 nan 8.380 nan 0.000 0.541 303 W N 0.499 121.812 121.300 0.022 0.000 2.387 303 W HA -0.016 4.644 4.660 0.000 0.000 0.272 303 W C 1.082 177.684 176.519 0.138 0.000 1.224 303 W CA 0.603 58.105 57.345 0.261 0.000 1.210 303 W CB -1.108 28.546 29.460 0.323 0.000 1.125 303 W HN 0.189 nan 8.180 nan 0.000 0.572 304 G N 1.676 110.017 108.800 -0.765 0.000 2.432 304 G HA2 -0.265 3.696 3.960 0.000 0.000 0.219 304 G HA3 -0.265 3.696 3.960 0.000 0.000 0.219 304 G C 1.815 176.588 174.900 -0.213 0.000 1.135 304 G CA 0.934 45.675 45.100 -0.598 0.000 0.767 304 G HN 0.250 nan 8.290 nan 0.000 0.550 305 R N -0.260 120.158 120.500 -0.136 0.000 2.105 305 R HA -0.054 4.286 4.340 0.000 0.000 0.239 305 R C 2.583 178.891 176.300 0.013 0.000 1.135 305 R CA 1.152 57.224 56.100 -0.047 0.000 0.967 305 R CB -0.523 29.766 30.300 -0.018 0.000 0.861 305 R HN 0.306 nan 8.270 nan 0.000 0.442 306 V N 0.870 120.842 119.914 0.097 0.000 2.427 306 V HA -0.233 3.887 4.120 0.000 0.000 0.248 306 V C 2.417 178.531 176.094 0.035 0.000 1.051 306 V CA 1.923 64.278 62.300 0.092 0.000 1.048 306 V CB -0.579 31.335 31.823 0.153 0.000 0.666 306 V HN 0.416 nan 8.190 nan 0.000 0.456 307 A N -0.227 122.614 122.820 0.036 0.000 1.902 307 A HA -0.241 4.080 4.320 0.000 0.000 0.217 307 A C 2.269 179.819 177.584 -0.056 0.000 1.181 307 A CA 2.124 54.135 52.037 -0.043 0.000 0.623 307 A CB -0.559 18.386 19.000 -0.092 0.000 0.818 307 A HN 0.441 nan 8.150 nan 0.000 0.443 308 M N 0.322 119.888 119.600 -0.056 0.000 2.108 308 M HA -0.166 4.315 4.480 0.000 0.000 0.261 308 M C 2.177 178.456 176.300 -0.034 0.000 1.066 308 M CA 2.272 57.543 55.300 -0.050 0.000 1.107 308 M CB -0.961 31.607 32.600 -0.055 0.000 1.356 308 M HN 0.396 nan 8.290 nan 0.000 0.406 309 A N 0.523 123.328 122.820 -0.026 0.000 1.902 309 A HA -0.133 4.188 4.320 0.000 0.000 0.217 309 A C 2.123 179.692 177.584 -0.024 0.000 1.181 309 A CA 1.645 53.669 52.037 -0.022 0.000 0.623 309 A CB -0.892 18.098 19.000 -0.016 0.000 0.818 309 A HN 0.591 nan 8.150 nan 0.000 0.443 310 I N -0.184 120.371 120.570 -0.024 0.000 2.226 310 I HA -0.188 3.983 4.170 0.000 0.000 0.245 310 I C 2.682 178.786 176.117 -0.022 0.000 1.100 310 I CA 1.161 62.447 61.300 -0.023 0.000 1.374 310 I CB -0.512 37.475 38.000 -0.021 0.000 1.057 310 I HN 0.380 nan 8.210 nan 0.000 0.413 311 G N 1.213 109.997 108.800 -0.027 0.000 2.475 311 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 311 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 311 G C 1.573 176.461 174.900 -0.019 0.000 1.125 311 G CA 0.673 45.759 45.100 -0.023 0.000 0.755 311 G HN 0.419 nan 8.290 nan 0.000 0.565 312 K N -0.291 120.097 120.400 -0.021 0.000 2.442 312 K HA 0.010 4.330 4.320 0.000 0.000 0.198 312 K C 0.804 177.393 176.600 -0.018 0.000 1.042 312 K CA 0.291 56.566 56.287 -0.020 0.000 0.958 312 K CB -0.242 32.245 32.500 -0.021 0.000 0.766 312 K HN 0.217 nan 8.250 nan 0.000 0.474 313 C N 3.280 122.569 119.300 -0.019 0.000 3.684 313 C HA 0.064 4.525 4.460 0.000 0.000 0.584 313 C C 1.871 176.853 174.990 -0.014 0.000 1.130 313 C CA -0.279 58.728 59.018 -0.018 0.000 1.194 313 C CB -2.266 25.462 27.740 -0.020 0.000 1.457 313 C HN 0.452 nan 8.230 nan 0.000 0.647 314 S N -0.307 115.385 115.700 -0.013 0.000 2.481 314 S HA -0.106 4.365 4.470 0.000 0.000 0.231 314 S C 1.026 175.621 174.600 -0.008 0.000 0.996 314 S CA 0.984 59.178 58.200 -0.009 0.000 0.942 314 S CB -0.123 63.071 63.200 -0.010 0.000 0.768 314 S HN 0.673 nan 8.310 nan 0.000 0.520 315 D N 1.572 121.966 120.400 -0.010 0.000 2.349 315 D HA 0.059 4.699 4.640 0.000 0.000 0.215 315 D C -0.250 176.044 176.300 -0.009 0.000 1.016 315 D CA 0.379 54.373 54.000 -0.010 0.000 0.870 315 D CB -0.150 40.643 40.800 -0.012 0.000 0.917 315 D HN 0.365 nan 8.370 nan 0.000 0.524 316 D N 1.213 121.607 120.400 -0.010 0.000 2.619 316 D HA -0.002 4.638 4.640 0.000 0.000 0.224 316 D C 1.346 177.643 176.300 -0.004 0.000 1.133 316 D CA 0.163 54.157 54.000 -0.009 0.000 1.017 316 D CB 0.553 41.346 40.800 -0.012 0.000 1.077 316 D HN 0.100 nan 8.370 nan 0.000 0.503 317 T N -1.853 112.699 114.554 -0.003 0.000 3.160 317 T HA -0.123 4.227 4.350 0.000 0.000 0.257 317 T C 0.953 175.655 174.700 0.004 0.000 1.147 317 T CA 0.106 62.206 62.100 0.001 0.000 1.064 317 T CB 0.117 68.985 68.868 0.001 0.000 0.949 317 T HN 0.110 nan 8.240 nan 0.000 0.526 318 D N 0.659 121.061 120.400 0.003 0.000 2.349 318 D HA 0.085 4.725 4.640 0.000 0.000 0.215 318 D C 0.547 176.852 176.300 0.009 0.000 1.016 318 D CA -0.371 53.632 54.000 0.005 0.000 0.870 318 D CB -0.447 40.355 40.800 0.002 0.000 0.917 318 D HN 0.473 nan 8.370 nan 0.000 0.524 319 I N 1.593 122.168 120.570 0.009 0.000 2.379 319 I HA 0.072 4.242 4.170 0.000 0.000 0.290 319 I C -0.084 176.048 176.117 0.024 0.000 1.063 319 I CA -0.220 61.090 61.300 0.016 0.000 1.351 319 I CB 0.613 38.620 38.000 0.012 0.000 1.410 319 I HN -0.180 nan 8.210 nan 0.000 0.505 320 D N 5.967 126.388 120.400 0.035 0.000 2.344 320 D HA 0.125 4.766 4.640 0.000 0.000 0.239 320 D C 0.707 177.054 176.300 0.078 0.000 1.064 320 D CA -0.567 53.460 54.000 0.045 0.000 0.829 320 D CB 1.486 42.307 40.800 0.035 0.000 1.129 320 D HN 0.574 nan 8.370 nan 0.000 0.506 321 Q N 2.219 122.075 119.800 0.094 0.000 2.488 321 Q HA -0.020 4.320 4.340 0.000 0.000 0.211 321 Q C 0.545 176.698 176.000 0.255 0.000 0.967 321 Q CA 0.968 56.869 55.803 0.163 0.000 0.926 321 Q CB 0.205 29.017 28.738 0.122 0.000 0.992 321 Q HN 0.508 nan 8.270 nan 0.000 0.506 322 E N 1.208 121.494 120.200 0.142 0.000 2.086 322 E HA -0.029 4.322 4.350 0.000 0.000 0.190 322 E C 1.933 178.560 176.600 0.045 0.000 0.975 322 E CA 0.483 56.934 56.400 0.086 0.000 0.813 322 E CB 0.072 29.800 29.700 0.046 0.000 0.768 322 E HN 0.400 nan 8.360 nan 0.000 0.457 323 R N 0.993 121.530 120.500 0.061 0.000 2.240 323 R HA 0.087 4.428 4.340 0.000 0.000 0.203 323 R C 0.594 176.929 176.300 0.058 0.000 1.011 323 R CA 0.017 56.137 56.100 0.034 0.000 1.007 323 R CB 0.223 30.539 30.300 0.027 0.000 0.911 323 R HN -0.033 nan 8.270 nan 0.000 0.468 324 V N 2.730 122.728 119.914 0.140 0.000 2.599 324 V HA -0.046 4.074 4.120 0.000 0.000 0.300 324 V C 0.839 177.059 176.094 0.210 0.000 1.034 324 V CA 0.500 62.918 62.300 0.197 0.000 1.115 324 V CB 0.949 32.917 31.823 0.242 0.000 0.934 324 V HN 0.341 nan 8.190 nan 0.000 0.485 325 T N 3.508 118.140 114.554 0.130 0.000 2.940 325 T HA 0.843 5.194 4.350 0.000 0.000 0.288 325 T C -0.756 174.022 174.700 0.131 0.000 1.033 325 T CA -0.755 61.405 62.100 0.100 0.000 1.033 325 T CB 1.887 70.755 68.868 -0.001 0.000 1.079 325 T HN 0.381 nan 8.240 nan 0.000 0.496 326 I N 1.685 122.324 120.570 0.115 0.000 2.649 326 I HA 0.471 4.641 4.170 0.000 0.000 0.289 326 I C -0.340 175.793 176.117 0.027 0.000 1.222 326 I CA -0.969 60.371 61.300 0.067 0.000 1.046 326 I CB 2.247 40.335 38.000 0.146 0.000 1.272 326 I HN 0.850 nan 8.210 nan 0.000 0.425 327 R N 4.631 125.120 120.500 -0.019 0.000 2.888 327 R HA 0.749 5.089 4.340 0.000 0.000 0.264 327 R C -2.092 174.220 176.300 0.020 0.000 1.045 327 R CA -0.735 55.385 56.100 0.034 0.000 0.962 327 R CB 2.241 32.536 30.300 -0.008 0.000 1.210 327 R HN 0.327 nan 8.270 nan 0.000 0.479 328 F N 0.198 120.167 119.950 0.032 0.000 2.539 328 F HA 0.484 5.012 4.527 0.000 0.000 0.318 328 F C 0.945 176.706 175.800 -0.066 0.000 1.135 328 F CA 0.636 58.705 58.000 0.115 0.000 0.915 328 F CB 2.285 41.416 39.000 0.219 0.000 1.176 328 F HN 1.060 nan 8.300 nan 0.000 0.440 329 G N 3.080 111.794 108.800 -0.143 0.000 2.574 329 G HA2 -0.276 3.684 3.960 0.000 0.000 0.286 329 G HA3 -0.276 3.684 3.960 0.000 0.000 0.286 329 G C 0.638 175.390 174.900 -0.247 0.000 1.212 329 G CA 0.291 44.983 45.100 -0.679 0.000 0.979 329 G HN 0.531 nan 8.290 nan 0.000 0.557 330 E N -0.172 119.896 120.200 -0.220 0.000 2.474 330 E HA 0.266 4.616 4.350 0.000 0.000 0.195 330 E C 0.768 177.327 176.600 -0.070 0.000 1.039 330 E CA 0.281 56.614 56.400 -0.111 0.000 0.881 330 E CB 0.592 30.237 29.700 -0.092 0.000 0.970 330 E HN 0.344 nan 8.360 nan 0.000 0.486 331 V N 2.320 122.202 119.914 -0.053 0.000 2.348 331 V HA 0.103 4.223 4.120 0.000 0.000 0.270 331 V C 0.338 176.425 176.094 -0.012 0.000 1.037 331 V CA -0.611 61.675 62.300 -0.023 0.000 0.872 331 V CB 1.151 32.975 31.823 0.002 0.000 1.002 331 V HN 0.055 nan 8.190 nan 0.000 0.464 332 E N 3.660 123.835 120.200 -0.042 0.000 2.338 332 E HA 0.260 4.610 4.350 0.000 0.000 0.272 332 E C 0.595 177.124 176.600 -0.118 0.000 1.029 332 E CA -0.223 56.139 56.400 -0.064 0.000 0.872 332 E CB 1.460 31.113 29.700 -0.078 0.000 1.015 332 E HN 0.578 nan 8.360 nan 0.000 0.417 333 V N 2.423 122.225 119.914 -0.186 0.000 3.612 333 V HA 0.306 4.426 4.120 0.000 0.000 0.268 333 V C -0.314 175.339 176.094 -0.736 0.000 1.365 333 V CA -0.223 61.811 62.300 -0.444 0.000 1.044 333 V CB -0.223 31.227 31.823 -0.622 0.000 0.820 333 V HN 0.635 nan 8.190 nan 0.000 0.444 334 Y N 1.516 121.441 120.300 -0.625 0.000 2.386 334 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 334 Y C -3.141 172.620 175.900 -0.231 0.000 1.002 334 Y CA -2.859 54.921 58.100 -0.533 0.000 1.068 334 Y CB 2.452 40.639 38.460 -0.456 0.000 1.203 334 Y HN -0.033 nan 8.280 nan 0.000 0.443 335 P HA 0.031 nan 4.420 nan 0.000 0.264 335 P C -2.306 174.793 177.300 -0.336 0.000 1.183 335 P CA -0.298 62.415 63.100 -0.645 0.000 0.763 335 P CB 0.106 31.510 31.700 -0.493 0.000 0.807 345 D N -0.645 119.754 120.400 -0.002 0.000 2.218 345 D HA 0.036 4.677 4.640 0.000 0.000 0.194 345 D C 2.418 178.718 176.300 0.001 0.000 1.007 345 D CA 4.350 58.351 54.000 0.001 0.000 0.879 345 D CB -1.148 39.653 40.800 0.002 0.000 0.918 345 D HN 1.555 nan 8.370 nan 0.000 0.449 346 A N -0.087 122.732 122.820 -0.002 0.000 1.909 346 A HA -0.111 4.209 4.320 0.000 0.000 0.221 346 A C 2.406 179.990 177.584 -0.000 0.000 1.223 346 A CA 2.024 54.060 52.037 -0.002 0.000 0.658 346 A CB -0.542 18.455 19.000 -0.005 0.000 0.831 346 A HN 0.601 nan 8.150 nan 0.000 0.462 347 L N -1.954 119.267 121.223 -0.004 0.000 2.375 347 L HA -0.061 4.279 4.340 0.000 0.000 0.215 347 L C 3.226 180.098 176.870 0.003 0.000 1.108 347 L CA 0.781 55.618 54.840 -0.005 0.000 0.830 347 L CB -1.003 41.047 42.059 -0.015 0.000 0.959 347 L HN 0.637 nan 8.230 nan 0.000 0.457 348 R N 1.117 121.619 120.500 0.005 0.000 2.196 348 R HA -0.203 4.138 4.340 0.000 0.000 0.227 348 R C 2.265 178.575 176.300 0.017 0.000 1.108 348 R CA 2.117 58.224 56.100 0.011 0.000 0.884 348 R CB -1.716 28.590 30.300 0.010 0.000 0.839 348 R HN 0.417 nan 8.270 nan 0.000 0.431 349 A N 0.183 123.011 122.820 0.015 0.000 2.121 349 A HA 0.347 4.667 4.320 0.000 0.000 0.218 349 A C 2.762 180.362 177.584 0.027 0.000 1.154 349 A CA 1.651 53.699 52.037 0.018 0.000 0.679 349 A CB -0.765 18.243 19.000 0.013 0.000 0.795 349 A HN 1.239 nan 8.150 nan 0.000 0.458 350 A N -0.431 122.403 122.820 0.023 0.000 1.883 350 A HA -0.071 4.249 4.320 0.000 0.000 0.217 350 A C 2.241 179.859 177.584 0.057 0.000 1.186 350 A CA 1.923 53.976 52.037 0.027 0.000 0.624 350 A CB -0.911 18.092 19.000 0.006 0.000 0.822 350 A HN 0.355 nan 8.150 nan 0.000 0.444 351 V N -0.386 119.564 119.914 0.061 0.000 2.229 351 V HA -0.219 3.901 4.120 0.000 0.000 0.243 351 V C 3.089 179.255 176.094 0.120 0.000 1.042 351 V CA 2.046 64.412 62.300 0.109 0.000 1.000 351 V CB -1.231 30.628 31.823 0.060 0.000 0.637 351 V HN 0.651 nan 8.190 nan 0.000 0.446 352 A N -0.157 122.697 122.820 0.056 0.000 1.896 352 A HA -0.287 4.034 4.320 0.000 0.000 0.220 352 A C 2.003 179.610 177.584 0.038 0.000 1.206 352 A CA 2.143 54.197 52.037 0.028 0.000 0.647 352 A CB -0.631 18.378 19.000 0.015 0.000 0.828 352 A HN 0.597 nan 8.150 nan 0.000 0.455 353 E N -1.024 119.209 120.200 0.056 0.000 2.472 353 E HA -0.164 4.186 4.350 0.000 0.000 0.200 353 E C 1.575 178.236 176.600 0.102 0.000 1.046 353 E CA 1.226 57.662 56.400 0.061 0.000 0.871 353 E CB -0.422 29.312 29.700 0.057 0.000 0.806 353 E HN 0.901 nan 8.360 nan 0.000 0.533 354 H N 0.777 119.862 119.070 0.025 0.000 2.294 354 H HA 0.004 4.560 4.556 0.000 0.000 0.306 354 H C 1.799 177.159 175.328 0.054 0.000 1.065 354 H CA 1.155 57.231 56.048 0.046 0.000 1.343 354 H CB -0.218 29.586 29.762 0.070 0.000 1.396 354 H HN 0.001 nan 8.280 nan 0.000 0.506 355 L N 0.500 121.604 121.223 -0.198 0.000 2.191 355 L HA -0.042 4.298 4.340 0.000 0.000 0.212 355 L C 2.507 179.305 176.870 -0.120 0.000 1.103 355 L CA 1.203 55.925 54.840 -0.198 0.000 0.769 355 L CB -0.551 41.447 42.059 -0.101 0.000 0.908 355 L HN 0.183 nan 8.230 nan 0.000 0.438 356 R N 0.143 120.602 120.500 -0.069 0.000 2.200 356 R HA -0.047 4.293 4.340 0.000 0.000 0.234 356 R C 1.361 177.636 176.300 -0.042 0.000 1.127 356 R CA 0.727 56.800 56.100 -0.046 0.000 0.989 356 R CB -0.612 29.677 30.300 -0.019 0.000 0.869 356 R HN 0.470 nan 8.270 nan 0.000 0.459 357 G N 0.820 109.590 108.800 -0.051 0.000 2.621 357 G HA2 -0.006 3.954 3.960 0.000 0.000 0.271 357 G HA3 -0.006 3.954 3.960 0.000 0.000 0.271 357 G C -0.128 174.755 174.900 -0.029 0.000 1.236 357 G CA -0.182 44.902 45.100 -0.028 0.000 0.958 357 G HN 0.244 nan 8.290 nan 0.000 0.512 358 D N -1.956 118.442 120.400 -0.003 0.000 2.340 358 D HA 0.087 4.727 4.640 0.000 0.000 0.220 358 D C 0.355 176.666 176.300 0.018 0.000 1.039 358 D CA 0.289 54.294 54.000 0.009 0.000 0.866 358 D CB 0.467 41.276 40.800 0.017 0.000 0.913 358 D HN 0.410 nan 8.370 nan 0.000 0.523 359 E N 0.180 120.388 120.200 0.014 0.000 2.302 359 E HA 0.373 4.724 4.350 0.000 0.000 0.263 359 E C -1.529 175.089 176.600 0.030 0.000 0.897 359 E CA -0.616 55.809 56.400 0.043 0.000 0.809 359 E CB 2.484 32.221 29.700 0.062 0.000 1.270 359 E HN -0.091 nan 8.360 nan 0.000 0.410 360 V N 3.113 123.042 119.914 0.025 0.000 2.630 360 V HA 0.459 4.579 4.120 0.000 0.000 0.305 360 V C -0.313 175.871 176.094 0.150 0.000 1.046 360 V CA -0.714 61.580 62.300 -0.011 0.000 0.934 360 V CB 2.059 33.860 31.823 -0.037 0.000 1.003 360 V HN 0.377 nan 8.190 nan 0.000 0.451 361 V N 5.475 125.593 119.914 0.340 0.000 2.495 361 V HA 0.521 4.642 4.120 0.000 0.000 0.298 361 V C -0.380 175.768 176.094 0.090 0.000 1.031 361 V CA -0.450 61.965 62.300 0.192 0.000 0.871 361 V CB 1.842 33.749 31.823 0.141 0.000 0.988 361 V HN 0.642 nan 8.190 nan 0.000 0.432 362 I N 4.053 124.561 120.570 -0.103 0.000 2.354 362 I HA 0.568 4.739 4.170 0.000 0.000 0.286 362 I C 0.727 176.724 176.117 -0.200 0.000 1.007 362 I CA -0.190 60.919 61.300 -0.319 0.000 1.167 362 I CB 1.600 39.350 38.000 -0.416 0.000 1.320 362 I HN 0.718 nan 8.210 nan 0.000 0.458 363 G N 7.059 115.757 108.800 -0.170 0.000 2.356 363 G HA2 0.784 4.744 3.960 0.000 0.000 0.322 363 G HA3 0.784 4.744 3.960 0.000 0.000 0.322 363 G C -0.842 174.003 174.900 -0.092 0.000 1.125 363 G CA -0.378 44.660 45.100 -0.104 0.000 0.885 363 G HN 0.507 nan 8.290 nan 0.000 0.467 364 I N 1.832 122.364 120.570 -0.063 0.000 2.500 364 I HA 0.231 4.402 4.170 0.000 0.000 0.286 364 I C -1.044 175.064 176.117 -0.015 0.000 1.063 364 I CA -0.635 60.645 61.300 -0.033 0.000 1.062 364 I CB 2.299 40.277 38.000 -0.037 0.000 1.223 364 I HN 0.346 nan 8.210 nan 0.000 0.435 365 D N 6.091 126.492 120.400 0.001 0.000 2.168 365 D HA 0.382 5.022 4.640 0.000 0.000 0.246 365 D C 0.275 176.587 176.300 0.020 0.000 1.050 365 D CA -0.297 53.706 54.000 0.005 0.000 0.857 365 D CB 2.254 43.052 40.800 -0.002 0.000 1.169 365 D HN 0.494 nan 8.370 nan 0.000 0.453 366 L N 2.427 123.659 121.223 0.016 0.000 2.638 366 L HA 0.189 4.529 4.340 0.000 0.000 0.232 366 L C 1.043 177.925 176.870 0.019 0.000 1.099 366 L CA 0.109 54.962 54.840 0.022 0.000 0.883 366 L CB 0.104 42.171 42.059 0.014 0.000 1.136 366 L HN 0.671 nan 8.230 nan 0.000 0.492 367 A N 0.604 123.431 122.820 0.011 0.000 2.687 367 A HA -0.225 4.095 4.320 0.000 0.000 0.299 367 A C 0.915 178.503 177.584 0.006 0.000 1.497 367 A CA 1.063 53.104 52.037 0.006 0.000 0.751 367 A CB -2.030 16.973 19.000 0.005 0.000 1.048 367 A HN 0.470 nan 8.150 nan 0.000 0.464 368 I N -2.614 117.959 120.570 0.006 0.000 3.443 368 I HA 0.482 4.653 4.170 0.000 0.000 0.277 368 I C 1.430 177.549 176.117 0.003 0.000 1.169 368 I CA 0.883 62.185 61.300 0.005 0.000 1.419 368 I CB 0.163 38.166 38.000 0.005 0.000 1.331 368 I HN 0.814 nan 8.210 nan 0.000 0.458 369 A N 0.388 123.210 122.820 0.003 0.000 5.519 369 A HA 0.525 4.845 4.320 0.000 0.000 0.158 369 A C -0.170 177.416 177.584 0.003 0.000 0.860 369 A CA 0.507 52.545 52.037 0.002 0.000 1.134 369 A CB -0.570 18.431 19.000 0.003 0.000 2.248 369 A HN 0.089 nan 8.150 nan 0.000 1.056 370 D N -0.194 120.209 120.400 0.005 0.000 2.469 370 D HA 0.469 5.110 4.640 0.000 0.000 0.213 370 D C 0.879 177.186 176.300 0.013 0.000 1.135 370 D CA 0.671 54.675 54.000 0.005 0.000 0.834 370 D CB 0.128 40.930 40.800 0.003 0.000 1.009 370 D HN 1.319 nan 8.370 nan 0.000 0.507 371 G N 0.022 108.831 108.800 0.017 0.000 2.305 371 G HA2 0.527 4.488 3.960 0.000 0.000 0.243 371 G HA3 0.527 4.488 3.960 0.000 0.000 0.243 371 G C 0.114 175.038 174.900 0.041 0.000 1.288 371 G CA 0.807 45.925 45.100 0.029 0.000 0.901 371 G HN 1.143 nan 8.290 nan 0.000 0.516 372 A N 1.683 124.547 122.820 0.073 0.000 2.520 372 A HA 0.847 5.167 4.320 0.000 0.000 0.298 372 A C -1.424 176.279 177.584 0.198 0.000 1.051 372 A CA -0.607 51.479 52.037 0.082 0.000 0.690 372 A CB 1.489 20.505 19.000 0.028 0.000 1.281 372 A HN 0.984 nan 8.150 nan 0.000 0.402 373 F N 0.185 120.108 119.950 -0.045 0.000 2.690 373 F HA 0.499 5.026 4.527 0.000 0.000 0.311 373 F C -0.215 175.530 175.800 -0.092 0.000 1.111 373 F CA 0.083 58.050 58.000 -0.053 0.000 1.003 373 F CB 2.202 41.173 39.000 -0.049 0.000 1.283 373 F HN 0.587 nan 8.300 nan 0.000 0.442 374 T N 4.291 118.729 114.554 -0.193 0.000 2.859 374 T HA 0.741 5.091 4.350 0.000 0.000 0.281 374 T C -0.916 173.598 174.700 -0.309 0.000 1.005 374 T CA -0.606 61.340 62.100 -0.257 0.000 1.025 374 T CB 1.570 70.234 68.868 -0.339 0.000 0.977 374 T HN 0.557 nan 8.240 nan 0.000 0.458 375 V N 0.431 120.090 119.914 -0.425 0.000 3.078 375 V HA 0.803 4.924 4.120 0.000 0.000 0.311 375 V C -1.895 173.825 176.094 -0.623 0.000 1.138 375 V CA -1.223 60.890 62.300 -0.313 0.000 1.007 375 V CB 1.545 33.346 31.823 -0.037 0.000 1.045 375 V HN 0.849 nan 8.190 nan 0.000 0.432 376 Y N 0.562 120.873 120.300 0.017 0.000 2.545 376 Y HA 0.960 5.510 4.550 0.000 0.000 0.348 376 Y C 0.677 176.579 175.900 0.005 0.000 1.002 376 Y CA 0.207 58.306 58.100 -0.002 0.000 1.039 376 Y CB 2.726 41.169 38.460 -0.027 0.000 1.271 376 Y HN 1.230 nan 8.280 nan 0.000 0.467 377 G N -0.393 108.499 108.800 0.154 0.000 2.510 377 G HA2 0.542 4.502 3.960 0.000 0.000 0.277 377 G HA3 0.542 4.502 3.960 0.000 0.000 0.277 377 G C -1.498 173.447 174.900 0.075 0.000 1.223 377 G CA -0.209 44.944 45.100 0.087 0.000 0.887 377 G HN 1.155 nan 8.290 nan 0.000 0.485 378 C N -0.401 118.924 119.300 0.042 0.000 3.321 378 C HA 0.778 5.238 4.460 0.000 0.000 0.329 378 C C -0.811 174.188 174.990 0.015 0.000 1.394 378 C CA -0.398 58.643 59.018 0.039 0.000 1.291 378 C CB 1.259 29.025 27.740 0.044 0.000 1.606 378 C HN 1.081 nan 8.230 nan 0.000 0.463 379 D N 0.822 121.244 120.400 0.036 0.000 2.368 379 D HA 0.351 4.991 4.640 0.000 0.000 0.240 379 D C -0.575 175.684 176.300 -0.069 0.000 1.169 379 D CA -0.165 53.852 54.000 0.028 0.000 0.906 379 D CB 0.689 41.566 40.800 0.129 0.000 1.187 379 D HN 0.693 nan 8.370 nan 0.000 0.435 380 L N 1.292 122.428 121.223 -0.146 0.000 2.272 380 L HA 0.399 4.739 4.340 0.000 0.000 0.289 380 L C -0.068 176.559 176.870 -0.405 0.000 1.032 380 L CA 0.027 54.719 54.840 -0.247 0.000 0.810 380 L CB 1.054 42.979 42.059 -0.222 0.000 1.205 380 L HN 0.711 nan 8.230 nan 0.000 0.422 381 T N -0.297 114.049 114.554 -0.348 0.000 2.930 381 T HA 0.434 4.784 4.350 0.000 0.000 0.290 381 T C 0.727 175.339 174.700 -0.148 0.000 1.052 381 T CA -0.690 61.119 62.100 -0.484 0.000 1.017 381 T CB 1.238 69.976 68.868 -0.217 0.000 1.137 381 T HN 0.610 nan 8.240 nan 0.000 0.511 382 E N 0.574 120.719 120.200 -0.091 0.000 2.204 382 E HA -0.025 4.325 4.350 0.000 0.000 0.195 382 E C 2.220 178.842 176.600 0.036 0.000 0.990 382 E CA 0.936 57.340 56.400 0.006 0.000 0.821 382 E CB -0.518 29.203 29.700 0.035 0.000 0.750 382 E HN 0.878 nan 8.360 nan 0.000 0.477 383 G N 0.553 109.379 108.800 0.043 0.000 2.442 383 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 383 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 383 G C 1.362 176.295 174.900 0.054 0.000 1.141 383 G CA 0.777 45.906 45.100 0.049 0.000 0.763 383 G HN 0.311 nan 8.290 nan 0.000 0.554 384 Y N 0.970 121.250 120.300 -0.034 0.000 2.263 384 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 384 Y C 2.726 178.612 175.900 -0.023 0.000 1.130 384 Y CA 1.304 59.387 58.100 -0.028 0.000 1.179 384 Y CB -0.052 38.383 38.460 -0.041 0.000 0.998 384 Y HN 0.037 nan 8.280 nan 0.000 0.532 385 V N 0.170 120.178 119.914 0.156 0.000 2.453 385 V HA -0.221 3.900 4.120 0.000 0.000 0.247 385 V C 2.319 178.407 176.094 -0.010 0.000 1.048 385 V CA 2.038 64.392 62.300 0.090 0.000 1.049 385 V CB -0.517 31.359 31.823 0.089 0.000 0.672 385 V HN 0.226 nan 8.190 nan 0.000 0.457 386 R N -0.263 120.230 120.500 -0.013 0.000 2.062 386 R HA 0.033 4.373 4.340 0.000 0.000 0.229 386 R C 2.225 178.490 176.300 -0.057 0.000 1.128 386 R CA 1.257 57.343 56.100 -0.024 0.000 0.960 386 R CB -0.406 29.889 30.300 -0.008 0.000 0.855 386 R HN 0.405 nan 8.270 nan 0.000 0.432 387 L N 0.492 121.661 121.223 -0.090 0.000 2.017 387 L HA -0.192 4.148 4.340 0.000 0.000 0.208 387 L C 1.598 178.378 176.870 -0.151 0.000 1.073 387 L CA 1.233 56.003 54.840 -0.116 0.000 0.745 387 L CB -0.469 41.505 42.059 -0.143 0.000 0.894 387 L HN 0.254 nan 8.230 nan 0.000 0.432 388 N N -0.282 118.277 118.700 -0.235 0.000 2.467 388 N HA -0.030 4.711 4.740 0.000 0.000 0.184 388 N C 1.918 177.362 175.510 -0.109 0.000 1.106 388 N CA 1.068 53.987 53.050 -0.218 0.000 0.892 388 N CB 0.273 38.530 38.487 -0.384 0.000 0.969 388 N HN 0.415 nan 8.380 nan 0.000 0.454 389 S N 0.763 116.418 115.700 -0.076 0.000 2.439 389 S HA 0.100 4.570 4.470 0.000 0.000 0.224 389 S C 1.233 175.813 174.600 -0.034 0.000 1.029 389 S CA 0.740 58.917 58.200 -0.038 0.000 0.946 389 S CB -0.176 63.012 63.200 -0.020 0.000 0.797 389 S HN 0.426 nan 8.310 nan 0.000 0.504 390 E N 0.000 120.176 120.200 -0.040 0.000 2.725 390 E HA 0.000 4.350 4.350 0.000 0.000 0.291 390 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 390 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440