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 1fgu_1_A DATA FIRST_RESID 181 DATA SEQUENCE MSKVVPIASL TPYQSKWTIC ARVTNKSQIR TWSNSRGEGK LFSLELVDES DATA SEQUENCE GEIRATAFNE QVDKFFPLIE VNKVYYFSKG TLKIANKQFT AVKNDYEMTF DATA SEQUENCE NNETSVMPCE DDHHLPTVQF DFTGIDDLEN KSKDSLVDII GICKSYEDAT DATA SEQUENCE KITVRSNNRE VAKRNIYLMD TSGKVVTATL WGEDADKFDG SRQPVLAIKG DATA SEQUENCE ARVSDFGGRS LSVLSSSTII ANPDIPEAYK LRGWFDAEGQ ALDGVS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 181 M C 0.000 176.173 176.300 -0.212 0.000 1.140 181 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 181 M CB 0.000 32.413 32.600 -0.311 0.000 1.302 182 S N 2.017 117.672 115.700 -0.076 0.000 3.548 182 S HA 0.310 4.780 4.470 -0.000 0.000 0.195 182 S C 0.451 175.075 174.600 0.039 0.000 1.432 182 S CA -0.469 57.740 58.200 0.015 0.000 1.087 182 S CB -0.376 62.886 63.200 0.104 0.000 1.337 182 S HN 0.441 nan 8.310 nan 0.000 0.505 183 K N 0.329 120.739 120.400 0.016 0.000 2.576 183 K HA 0.248 4.567 4.320 -0.000 0.000 0.209 183 K C 0.388 177.038 176.600 0.083 0.000 1.049 183 K CA -0.380 55.930 56.287 0.039 0.000 1.140 183 K CB 0.119 32.627 32.500 0.012 0.000 0.871 183 K HN 0.333 nan 8.250 nan 0.000 0.479 184 V N -0.570 119.413 119.914 0.115 0.000 2.881 184 V HA 0.366 4.486 4.120 -0.000 0.000 0.303 184 V C -0.235 175.955 176.094 0.160 0.000 1.070 184 V CA -0.416 61.993 62.300 0.182 0.000 1.074 184 V CB 1.496 33.477 31.823 0.263 0.000 1.012 184 V HN 0.105 nan 8.190 nan 0.000 0.482 185 V N 5.503 125.517 119.914 0.167 0.000 3.102 185 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 185 V C -2.427 173.723 176.094 0.093 0.000 1.135 185 V CA -1.968 60.404 62.300 0.122 0.000 1.022 185 V CB 2.863 34.757 31.823 0.119 0.000 1.056 185 V HN 1.057 nan 8.190 nan 0.000 0.436 186 P HA 0.315 nan 4.420 nan 0.000 0.275 186 P C 1.090 178.381 177.300 -0.015 0.000 1.227 186 P CA 0.064 63.184 63.100 0.034 0.000 0.781 186 P CB 0.964 32.684 31.700 0.034 0.000 0.906 187 I N 2.122 122.675 120.570 -0.028 0.000 2.185 187 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 187 I C 2.142 178.205 176.117 -0.089 0.000 1.088 187 I CA 2.054 63.300 61.300 -0.089 0.000 1.347 187 I CB -0.604 37.348 38.000 -0.079 0.000 1.041 187 I HN 0.374 nan 8.210 nan 0.000 0.415 188 A N -0.029 122.764 122.820 -0.044 0.000 2.239 188 A HA -0.077 4.243 4.320 -0.000 0.000 0.209 188 A C 2.124 179.698 177.584 -0.017 0.000 1.171 188 A CA 1.377 53.398 52.037 -0.026 0.000 0.768 188 A CB -0.490 18.502 19.000 -0.013 0.000 0.790 188 A HN 0.543 nan 8.150 nan 0.000 0.478 189 S N -1.171 114.505 115.700 -0.040 0.000 2.559 189 S HA 0.324 4.793 4.470 -0.000 0.000 0.226 189 S C 0.264 174.809 174.600 -0.091 0.000 1.000 189 S CA -0.416 57.764 58.200 -0.033 0.000 0.948 189 S CB -0.478 62.717 63.200 -0.008 0.000 0.870 189 S HN 0.285 nan 8.310 nan 0.000 0.497 190 L N 3.816 124.930 121.223 -0.182 0.000 2.477 190 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 190 L C 0.479 177.151 176.870 -0.329 0.000 1.157 190 L CA 0.134 54.764 54.840 -0.350 0.000 0.889 190 L CB 0.298 42.020 42.059 -0.563 0.000 1.158 190 L HN 0.350 nan 8.230 nan 0.000 0.473 191 T N 1.422 115.765 114.554 -0.351 0.000 2.907 191 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 191 T C -2.751 171.647 174.700 -0.502 0.000 1.043 191 T CA -2.314 59.465 62.100 -0.534 0.000 1.003 191 T CB 1.975 70.684 68.868 -0.265 0.000 1.084 191 T HN 0.196 nan 8.240 nan 0.000 0.483 192 P HA 0.140 nan 4.420 nan 0.000 0.271 192 P C -0.480 176.674 177.300 -0.244 0.000 1.216 192 P CA 0.165 62.947 63.100 -0.529 0.000 0.771 192 P CB -0.227 31.066 31.700 -0.679 0.000 0.864 193 Y N -2.236 118.049 120.300 -0.024 0.000 4.716 193 Y HA -0.220 4.330 4.550 -0.000 0.000 0.245 193 Y C 0.894 176.815 175.900 0.034 0.000 1.061 193 Y CA 0.012 58.121 58.100 0.015 0.000 2.094 193 Y CB -2.012 36.447 38.460 -0.002 0.000 1.598 193 Y HN 0.405 nan 8.280 nan 0.000 0.687 194 Q N 0.614 120.514 119.800 0.166 0.000 2.332 194 Q HA 0.285 4.625 4.340 -0.000 0.000 0.263 194 Q C 1.190 177.311 176.000 0.200 0.000 0.979 194 Q CA 0.586 56.484 55.803 0.158 0.000 0.885 194 Q CB 1.374 30.195 28.738 0.139 0.000 1.218 194 Q HN 0.305 nan 8.270 nan 0.000 0.405 195 S N 3.203 118.990 115.700 0.145 0.000 2.407 195 S HA -0.229 4.241 4.470 -0.000 0.000 0.244 195 S C 0.292 174.949 174.600 0.095 0.000 1.077 195 S CA 2.088 60.352 58.200 0.107 0.000 1.159 195 S CB -0.132 63.117 63.200 0.081 0.000 1.045 195 S HN 0.699 nan 8.310 nan 0.000 0.438 196 K N -0.944 119.537 120.400 0.134 0.000 2.774 196 K HA 0.257 4.577 4.320 -0.000 0.000 0.283 196 K C -2.192 174.506 176.600 0.163 0.000 1.050 196 K CA -0.723 55.571 56.287 0.011 0.000 0.872 196 K CB 0.711 33.172 32.500 -0.066 0.000 1.434 196 K HN 0.497 nan 8.250 nan 0.000 0.372 197 W N 0.079 121.384 121.300 0.010 0.000 3.025 197 W HA 0.646 5.306 4.660 -0.000 0.000 0.343 197 W C -1.636 174.900 176.519 0.028 0.000 1.246 197 W CA -0.867 56.489 57.345 0.018 0.000 1.178 197 W CB 1.408 30.875 29.460 0.013 0.000 1.463 197 W HN 0.531 nan 8.180 nan 0.000 0.578 198 T N 1.899 116.715 114.554 0.436 0.000 3.172 198 T HA 0.533 4.883 4.350 -0.000 0.000 0.320 198 T C -0.837 174.114 174.700 0.418 0.000 1.085 198 T CA -0.472 61.825 62.100 0.329 0.000 1.052 198 T CB 0.872 69.811 68.868 0.120 0.000 1.107 198 T HN 0.511 nan 8.240 nan 0.000 0.458 199 I N 0.845 121.707 120.570 0.487 0.000 2.910 199 I HA 0.833 5.003 4.170 -0.000 0.000 0.310 199 I C -0.409 175.924 176.117 0.359 0.000 1.043 199 I CA -1.042 60.475 61.300 0.363 0.000 1.053 199 I CB 2.018 40.181 38.000 0.273 0.000 1.242 199 I HN 0.614 nan 8.210 nan 0.000 0.452 200 C N 4.483 123.912 119.300 0.215 0.000 2.291 200 C HA 0.906 5.366 4.460 -0.000 0.000 0.322 200 C C 0.171 175.180 174.990 0.031 0.000 1.205 200 C CA 0.146 59.171 59.018 0.012 0.000 1.495 200 C CB -0.853 26.805 27.740 -0.137 0.000 2.127 200 C HN 0.935 nan 8.230 nan 0.000 0.452 201 A N 5.664 128.570 122.820 0.143 0.000 2.539 201 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 201 A C -0.921 176.798 177.584 0.225 0.000 1.073 201 A CA -0.673 51.465 52.037 0.169 0.000 0.700 201 A CB 1.123 20.215 19.000 0.154 0.000 1.296 201 A HN 0.847 nan 8.150 nan 0.000 0.405 202 R N 1.116 121.694 120.500 0.130 0.000 2.349 202 R HA 0.521 4.861 4.340 -0.000 0.000 0.299 202 R C -1.255 175.129 176.300 0.140 0.000 1.027 202 R CA -0.310 55.868 56.100 0.131 0.000 0.958 202 R CB 0.975 31.310 30.300 0.059 0.000 1.047 202 R HN 0.474 nan 8.270 nan 0.000 0.468 203 V N 4.948 124.977 119.914 0.191 0.000 2.389 203 V HA 0.027 4.147 4.120 -0.000 0.000 0.264 203 V C 1.386 177.516 176.094 0.060 0.000 1.049 203 V CA 0.156 62.529 62.300 0.123 0.000 0.932 203 V CB 1.084 33.008 31.823 0.168 0.000 1.011 203 V HN 1.041 nan 8.190 nan 0.000 0.475 204 T N 1.442 116.001 114.554 0.007 0.000 3.054 204 T HA 0.165 4.515 4.350 -0.000 0.000 0.259 204 T C 0.703 175.394 174.700 -0.014 0.000 1.092 204 T CA 0.177 62.269 62.100 -0.013 0.000 1.121 204 T CB 0.163 69.000 68.868 -0.051 0.000 0.912 204 T HN 0.508 nan 8.240 nan 0.000 0.489 205 N N 0.681 119.371 118.700 -0.017 0.000 2.331 205 N HA 0.447 5.187 4.740 -0.000 0.000 0.280 205 N C -1.818 173.691 175.510 -0.002 0.000 1.155 205 N CA -0.616 52.426 53.050 -0.012 0.000 0.822 205 N CB 2.814 41.284 38.487 -0.029 0.000 1.619 205 N HN 0.232 nan 8.380 nan 0.000 0.476 206 K N 0.648 121.063 120.400 0.025 0.000 2.535 206 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 206 K C -0.410 176.258 176.600 0.112 0.000 0.942 206 K CA -0.403 55.926 56.287 0.070 0.000 0.798 206 K CB 1.517 34.062 32.500 0.075 0.000 1.267 206 K HN 0.712 nan 8.250 nan 0.000 0.434 207 S N 2.443 118.239 115.700 0.160 0.000 2.652 207 S HA 0.341 4.811 4.470 -0.000 0.000 0.267 207 S C 0.023 174.791 174.600 0.280 0.000 1.201 207 S CA -0.667 57.632 58.200 0.164 0.000 0.996 207 S CB 1.159 64.426 63.200 0.112 0.000 1.054 207 S HN 0.597 nan 8.310 nan 0.000 0.561 208 Q N -0.023 119.888 119.800 0.184 0.000 2.193 208 Q HA 0.480 4.820 4.340 -0.000 0.000 0.246 208 Q C -0.050 175.971 176.000 0.035 0.000 0.959 208 Q CA -0.665 55.226 55.803 0.147 0.000 0.904 208 Q CB 1.022 29.796 28.738 0.060 0.000 1.238 208 Q HN 0.729 nan 8.270 nan 0.000 0.469 209 I N 1.772 122.195 120.570 -0.246 0.000 2.710 209 I HA -0.026 4.143 4.170 -0.000 0.000 0.286 209 I C 0.476 176.536 176.117 -0.095 0.000 1.181 209 I CA 0.437 61.579 61.300 -0.264 0.000 1.430 209 I CB 0.269 37.950 38.000 -0.533 0.000 1.367 209 I HN 0.205 nan 8.210 nan 0.000 0.577 210 R N 3.551 124.048 120.500 -0.006 0.000 2.460 210 R HA 0.449 4.789 4.340 -0.000 0.000 0.303 210 R C -0.404 175.954 176.300 0.097 0.000 0.968 210 R CA -0.426 55.709 56.100 0.059 0.000 0.889 210 R CB 1.786 32.144 30.300 0.097 0.000 1.123 210 R HN 0.720 nan 8.270 nan 0.000 0.455 211 T N -0.203 114.397 114.554 0.078 0.000 2.887 211 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 211 T C -0.845 173.919 174.700 0.106 0.000 1.021 211 T CA -0.904 61.171 62.100 -0.041 0.000 1.000 211 T CB 1.221 70.014 68.868 -0.125 0.000 1.034 211 T HN 0.672 nan 8.240 nan 0.000 0.467 212 W N 0.646 121.945 121.300 -0.002 0.000 3.137 212 W HA 0.688 5.348 4.660 -0.000 0.000 0.324 212 W C -1.346 175.177 176.519 0.007 0.000 1.253 212 W CA -1.190 56.157 57.345 0.002 0.000 1.183 212 W CB 0.851 30.317 29.460 0.011 0.000 1.424 212 W HN 0.995 nan 8.180 nan 0.000 0.566 213 S N 1.511 117.364 115.700 0.255 0.000 2.549 213 S HA 0.759 5.229 4.470 -0.000 0.000 0.280 213 S C -0.928 173.810 174.600 0.231 0.000 1.109 213 S CA -0.657 57.635 58.200 0.153 0.000 0.905 213 S CB 2.336 65.559 63.200 0.039 0.000 1.081 213 S HN 0.650 nan 8.310 nan 0.000 0.477 214 N N -0.231 118.594 118.700 0.207 0.000 3.204 214 N HA 0.396 5.136 4.740 -0.000 0.000 0.285 214 N C 0.851 176.422 175.510 0.101 0.000 1.536 214 N CA -0.328 52.814 53.050 0.154 0.000 0.832 214 N CB 0.375 38.967 38.487 0.174 0.000 1.645 214 N HN 0.652 nan 8.380 nan 0.000 0.586 215 S N -0.141 115.602 115.700 0.073 0.000 2.413 215 S HA -0.280 4.190 4.470 -0.000 0.000 0.237 215 S C 1.182 175.813 174.600 0.052 0.000 1.044 215 S CA 1.184 59.414 58.200 0.051 0.000 1.024 215 S CB -0.515 62.709 63.200 0.039 0.000 0.829 215 S HN 0.596 nan 8.310 nan 0.000 0.475 216 R N 1.374 121.918 120.500 0.073 0.000 2.240 216 R HA 0.393 4.733 4.340 -0.000 0.000 0.203 216 R C 1.434 177.768 176.300 0.058 0.000 1.011 216 R CA 0.463 56.604 56.100 0.068 0.000 1.007 216 R CB -0.276 30.077 30.300 0.089 0.000 0.911 216 R HN 0.610 nan 8.270 nan 0.000 0.468 217 G N 0.451 109.288 108.800 0.061 0.000 2.270 217 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.268 217 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.268 217 G C -1.356 173.520 174.900 -0.040 0.000 1.312 217 G CA -0.894 44.210 45.100 0.007 0.000 1.050 217 G HN -0.009 nan 8.290 nan 0.000 0.474 218 E N -0.161 119.944 120.200 -0.158 0.000 2.312 218 E HA 0.611 4.961 4.350 -0.000 0.000 0.259 218 E C 0.375 176.529 176.600 -0.743 0.000 1.122 218 E CA 0.402 56.586 56.400 -0.361 0.000 0.922 218 E CB 1.568 31.098 29.700 -0.285 0.000 1.109 218 E HN 1.257 nan 8.360 nan 0.000 0.442 219 G N 0.235 108.201 108.800 -1.389 0.000 2.623 219 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 219 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 219 G C -1.463 172.575 174.900 -1.437 0.000 1.437 219 G CA -0.714 43.328 45.100 -1.763 0.000 0.798 219 G HN 0.415 nan 8.290 nan 0.000 0.488 220 K N -1.465 118.641 120.400 -0.489 0.000 2.555 220 K HA 0.837 5.157 4.320 -0.000 0.000 0.279 220 K C -1.607 175.130 176.600 0.228 0.000 0.986 220 K CA -0.995 55.208 56.287 -0.140 0.000 0.880 220 K CB 2.321 34.717 32.500 -0.175 0.000 1.474 220 K HN 1.350 nan 8.250 nan 0.000 0.433 221 L N -2.238 119.087 121.223 0.169 0.000 2.940 221 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 221 L C -1.401 175.557 176.870 0.147 0.000 1.030 221 L CA -0.903 53.977 54.840 0.066 0.000 0.928 221 L CB 1.131 43.050 42.059 -0.233 0.000 1.506 221 L HN 0.835 nan 8.230 nan 0.000 0.405 222 F N -1.945 117.886 119.950 -0.198 0.000 2.668 222 F HA 0.941 5.468 4.527 -0.000 0.000 0.309 222 F C -0.954 174.730 175.800 -0.194 0.000 1.117 222 F CA -0.630 57.307 58.000 -0.106 0.000 0.951 222 F CB 1.824 40.881 39.000 0.095 0.000 1.323 222 F HN 0.583 nan 8.300 nan 0.000 0.451 223 S N 1.812 117.368 115.700 -0.239 0.000 2.568 223 S HA 0.848 5.318 4.470 -0.000 0.000 0.293 223 S C -1.103 173.313 174.600 -0.306 0.000 1.089 223 S CA -0.795 57.147 58.200 -0.430 0.000 0.945 223 S CB 2.047 65.079 63.200 -0.280 0.000 1.077 223 S HN 0.649 nan 8.310 nan 0.000 0.485 224 L N 1.441 122.440 121.223 -0.373 0.000 2.327 224 L HA 0.651 4.991 4.340 -0.000 0.000 0.258 224 L C -0.472 176.269 176.870 -0.215 0.000 1.024 224 L CA -0.696 54.001 54.840 -0.239 0.000 0.825 224 L CB 1.983 43.881 42.059 -0.269 0.000 1.386 224 L HN 0.676 nan 8.230 nan 0.000 0.417 225 E N 2.177 122.286 120.200 -0.150 0.000 2.216 225 E HA 0.541 4.891 4.350 -0.000 0.000 0.260 225 E C -1.812 174.709 176.600 -0.131 0.000 0.880 225 E CA -0.547 55.770 56.400 -0.138 0.000 0.765 225 E CB 1.360 30.999 29.700 -0.102 0.000 1.174 225 E HN 0.481 nan 8.360 nan 0.000 0.417 226 L N 3.626 124.749 121.223 -0.166 0.000 2.334 226 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 226 L C -0.541 176.270 176.870 -0.098 0.000 1.036 226 L CA -1.230 53.522 54.840 -0.146 0.000 0.807 226 L CB 1.790 43.684 42.059 -0.275 0.000 1.231 226 L HN 0.400 nan 8.230 nan 0.000 0.438 227 V N 1.571 121.457 119.914 -0.048 0.000 2.709 227 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 227 V C -0.991 175.102 176.094 -0.002 0.000 1.062 227 V CA -0.389 61.887 62.300 -0.040 0.000 0.901 227 V CB 2.344 34.134 31.823 -0.054 0.000 1.003 227 V HN 0.992 nan 8.190 nan 0.000 0.425 228 D N 2.049 122.448 120.400 -0.001 0.000 2.837 228 D HA 0.238 4.878 4.640 -0.000 0.000 0.294 228 D C 0.717 177.039 176.300 0.036 0.000 1.158 228 D CA -0.411 53.607 54.000 0.029 0.000 1.073 228 D CB 0.970 41.792 40.800 0.037 0.000 1.419 228 D HN 0.362 nan 8.370 nan 0.000 0.584 229 E N -0.613 119.622 120.200 0.059 0.000 2.107 229 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 229 E C 1.537 178.159 176.600 0.037 0.000 0.982 229 E CA 1.416 57.855 56.400 0.064 0.000 0.809 229 E CB 0.050 29.802 29.700 0.087 0.000 0.756 229 E HN 0.448 nan 8.360 nan 0.000 0.459 230 S N -1.059 114.658 115.700 0.027 0.000 2.496 230 S HA 0.208 4.678 4.470 -0.000 0.000 0.224 230 S C 0.864 175.456 174.600 -0.014 0.000 0.996 230 S CA 0.456 58.663 58.200 0.012 0.000 0.927 230 S CB 0.783 63.992 63.200 0.015 0.000 0.774 230 S HN 0.371 nan 8.310 nan 0.000 0.524 231 G N -0.227 108.557 108.800 -0.027 0.000 2.392 231 G HA2 0.463 4.423 3.960 -0.000 0.000 0.260 231 G HA3 0.463 4.423 3.960 -0.000 0.000 0.260 231 G C -2.015 172.847 174.900 -0.064 0.000 1.226 231 G CA -0.410 44.660 45.100 -0.050 0.000 0.913 231 G HN 0.333 nan 8.290 nan 0.000 0.483 232 E N -1.236 118.918 120.200 -0.077 0.000 2.413 232 E HA 0.708 5.058 4.350 -0.000 0.000 0.277 232 E C -2.001 174.538 176.600 -0.100 0.000 0.958 232 E CA -0.816 55.530 56.400 -0.091 0.000 0.779 232 E CB 2.856 32.498 29.700 -0.097 0.000 1.278 232 E HN 0.780 nan 8.360 nan 0.000 0.456 233 I N 1.884 122.382 120.570 -0.121 0.000 2.743 233 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 233 I C -1.424 174.602 176.117 -0.151 0.000 1.343 233 I CA -0.561 60.662 61.300 -0.128 0.000 1.038 233 I CB 1.680 39.591 38.000 -0.147 0.000 1.311 233 I HN 0.568 nan 8.210 nan 0.000 0.426 234 R N 5.862 126.283 120.500 -0.132 0.000 2.357 234 R HA 0.833 5.173 4.340 -0.000 0.000 0.296 234 R C -1.250 174.940 176.300 -0.184 0.000 1.052 234 R CA -0.093 55.916 56.100 -0.151 0.000 0.988 234 R CB 1.365 31.600 30.300 -0.108 0.000 1.025 234 R HN 0.710 nan 8.270 nan 0.000 0.469 235 A N 2.699 125.358 122.820 -0.268 0.000 2.454 235 A HA 0.621 4.941 4.320 -0.000 0.000 0.302 235 A C -1.166 176.100 177.584 -0.529 0.000 1.079 235 A CA -0.669 51.170 52.037 -0.330 0.000 0.731 235 A CB 2.292 21.095 19.000 -0.328 0.000 1.299 235 A HN 0.684 nan 8.150 nan 0.000 0.413 236 T N 1.022 115.243 114.554 -0.556 0.000 2.886 236 T HA 0.683 5.033 4.350 -0.000 0.000 0.292 236 T C -0.437 173.767 174.700 -0.828 0.000 1.012 236 T CA 0.060 61.725 62.100 -0.725 0.000 0.982 236 T CB 1.641 70.190 68.868 -0.533 0.000 1.018 236 T HN 1.360 nan 8.240 nan 0.000 0.451 237 A N 3.015 125.249 122.820 -0.977 0.000 2.287 237 A HA 0.825 5.144 4.320 -0.000 0.000 0.317 237 A C -0.924 176.562 177.584 -0.164 0.000 1.220 237 A CA -0.570 51.195 52.037 -0.453 0.000 0.835 237 A CB 0.206 19.063 19.000 -0.240 0.000 1.180 237 A HN 0.696 nan 8.150 nan 0.000 0.500 238 F N 2.099 122.146 119.950 0.162 0.000 2.403 238 F HA 0.313 4.840 4.527 -0.000 0.000 0.326 238 F C 1.510 177.441 175.800 0.218 0.000 1.081 238 F CA -0.183 57.945 58.000 0.214 0.000 1.041 238 F CB 0.813 39.936 39.000 0.205 0.000 1.234 238 F HN 0.784 nan 8.300 nan 0.000 0.503 239 N N 1.009 119.938 118.700 0.381 0.000 1.435 239 N HA -0.374 4.366 4.740 -0.000 0.000 0.141 239 N C 1.427 177.034 175.510 0.160 0.000 0.311 239 N CA 2.389 55.557 53.050 0.197 0.000 1.186 239 N CB -0.782 37.807 38.487 0.171 0.000 1.415 239 N HN 0.736 nan 8.380 nan 0.000 0.421 240 E N 1.113 121.408 120.200 0.159 0.000 2.058 240 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 240 E C 1.868 178.568 176.600 0.167 0.000 0.997 240 E CA 1.462 57.937 56.400 0.125 0.000 0.801 240 E CB -0.214 29.550 29.700 0.108 0.000 0.746 240 E HN 0.495 nan 8.360 nan 0.000 0.450 241 Q N 0.332 120.308 119.800 0.293 0.000 2.364 241 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 241 Q C 2.294 178.605 176.000 0.518 0.000 0.977 241 Q CA 0.759 56.840 55.803 0.464 0.000 0.885 241 Q CB -0.388 28.764 28.738 0.689 0.000 0.941 241 Q HN 0.229 nan 8.270 nan 0.000 0.464 242 V N 1.992 122.127 119.914 0.368 0.000 2.323 242 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 242 V C 1.962 178.113 176.094 0.094 0.000 1.041 242 V CA 1.908 64.370 62.300 0.270 0.000 1.025 242 V CB -0.482 31.420 31.823 0.131 0.000 0.656 242 V HN 0.256 nan 8.190 nan 0.000 0.451 243 D N 0.046 120.477 120.400 0.052 0.000 2.106 243 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 243 D C 2.136 178.425 176.300 -0.018 0.000 0.997 243 D CA 1.866 55.864 54.000 -0.003 0.000 0.834 243 D CB -0.053 40.739 40.800 -0.014 0.000 0.956 243 D HN 0.414 nan 8.370 nan 0.000 0.448 244 K N -0.022 120.336 120.400 -0.071 0.000 1.965 244 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 244 K C 2.163 178.611 176.600 -0.254 0.000 1.046 244 K CA 1.216 57.338 56.287 -0.275 0.000 0.944 244 K CB -0.213 31.935 32.500 -0.587 0.000 0.726 244 K HN 0.007 nan 8.250 nan 0.000 0.441 245 F N -0.068 120.018 119.950 0.227 0.000 2.558 245 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 245 F C 1.927 177.781 175.800 0.090 0.000 1.119 245 F CA 0.082 58.235 58.000 0.255 0.000 1.451 245 F CB -0.418 38.908 39.000 0.544 0.000 1.091 245 F HN 0.074 nan 8.300 nan 0.000 0.563 246 F N 3.029 122.902 119.950 -0.129 0.000 2.069 246 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 246 F C -0.275 175.411 175.800 -0.191 0.000 1.113 246 F CA 1.364 59.056 58.000 -0.513 0.000 1.214 246 F CB -1.655 36.963 39.000 -0.637 0.000 0.978 246 F HN -0.151 nan 8.300 nan 0.000 0.474 247 P HA -0.118 nan 4.420 nan 0.000 0.222 247 P C 1.572 178.841 177.300 -0.053 0.000 1.153 247 P CA 1.468 64.530 63.100 -0.064 0.000 0.798 247 P CB -0.208 31.511 31.700 0.032 0.000 0.796 248 L N -0.843 120.387 121.223 0.012 0.000 2.599 248 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 248 L C 1.142 178.064 176.870 0.086 0.000 1.141 248 L CA 0.295 55.184 54.840 0.081 0.000 0.877 248 L CB -0.330 41.817 42.059 0.148 0.000 1.009 248 L HN -0.114 nan 8.230 nan 0.000 0.447 249 I N 0.093 120.656 120.570 -0.012 0.000 2.437 249 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 249 I C -0.126 175.964 176.117 -0.045 0.000 1.028 249 I CA -0.291 60.961 61.300 -0.080 0.000 1.142 249 I CB 1.638 39.594 38.000 -0.074 0.000 1.266 249 I HN 0.050 nan 8.210 nan 0.000 0.461 250 E N 3.473 123.739 120.200 0.109 0.000 2.283 250 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 250 E C 0.829 177.497 176.600 0.113 0.000 1.045 250 E CA -0.596 55.848 56.400 0.074 0.000 0.884 250 E CB 2.317 32.069 29.700 0.087 0.000 1.106 250 E HN 0.362 nan 8.360 nan 0.000 0.408 251 V N 2.121 122.070 119.914 0.059 0.000 2.221 251 V HA -0.340 3.780 4.120 -0.000 0.000 0.244 251 V C 0.946 177.094 176.094 0.089 0.000 1.043 251 V CA 2.018 64.357 62.300 0.064 0.000 0.996 251 V CB -0.689 31.155 31.823 0.034 0.000 0.636 251 V HN 0.623 nan 8.190 nan 0.000 0.454 252 N N 0.003 118.743 118.700 0.067 0.000 2.413 252 N HA 0.054 4.794 4.740 -0.000 0.000 0.207 252 N C 0.167 175.719 175.510 0.070 0.000 1.206 252 N CA 0.151 53.238 53.050 0.062 0.000 0.832 252 N CB -0.105 38.401 38.487 0.033 0.000 1.037 252 N HN 0.492 nan 8.380 nan 0.000 0.467 253 K N -0.059 120.417 120.400 0.126 0.000 2.127 253 K HA 0.400 4.720 4.320 -0.000 0.000 0.240 253 K C 0.068 176.701 176.600 0.055 0.000 1.024 253 K CA -0.642 55.663 56.287 0.030 0.000 0.918 253 K CB 0.994 33.445 32.500 -0.083 0.000 1.108 253 K HN -0.249 nan 8.250 nan 0.000 0.485 254 V N 1.090 120.871 119.914 -0.222 0.000 2.581 254 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 254 V C -1.115 174.703 176.094 -0.460 0.000 1.041 254 V CA -0.622 61.572 62.300 -0.176 0.000 0.907 254 V CB 0.851 32.539 31.823 -0.225 0.000 0.994 254 V HN 0.598 nan 8.190 nan 0.000 0.442 255 Y N 1.565 121.707 120.300 -0.263 0.000 2.597 255 Y HA 0.518 5.068 4.550 -0.000 0.000 0.340 255 Y C -0.982 174.576 175.900 -0.569 0.000 1.097 255 Y CA -0.961 56.846 58.100 -0.488 0.000 1.037 255 Y CB 1.893 39.921 38.460 -0.719 0.000 1.305 255 Y HN 0.478 nan 8.280 nan 0.000 0.463 256 Y N 1.523 121.711 120.300 -0.186 0.000 2.327 256 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 256 Y C -0.900 174.830 175.900 -0.283 0.000 1.035 256 Y CA -0.427 57.604 58.100 -0.115 0.000 1.165 256 Y CB 0.663 39.081 38.460 -0.070 0.000 1.181 256 Y HN 0.330 nan 8.280 nan 0.000 0.494 257 F N 1.620 121.685 119.950 0.191 0.000 2.495 257 F HA 0.642 5.168 4.527 -0.000 0.000 0.327 257 F C -0.345 175.507 175.800 0.087 0.000 1.103 257 F CA -0.683 57.358 58.000 0.068 0.000 0.949 257 F CB 2.078 41.138 39.000 0.099 0.000 1.142 257 F HN 0.329 nan 8.300 nan 0.000 0.457 258 S N 1.551 117.244 115.700 -0.010 0.000 2.533 258 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 258 S C -1.550 172.650 174.600 -0.668 0.000 1.143 258 S CA -1.532 56.452 58.200 -0.361 0.000 0.891 258 S CB 1.891 64.964 63.200 -0.211 0.000 1.105 258 S HN 0.648 nan 8.310 nan 0.000 0.468 259 K N 0.101 119.732 120.400 -1.282 0.000 7.036 259 K HA 0.131 4.450 4.320 -0.000 0.000 0.759 259 K C -0.018 176.220 176.600 -0.604 0.000 2.417 259 K CA 0.856 56.566 56.287 -0.962 0.000 1.750 259 K CB -1.262 30.955 32.500 -0.471 0.000 1.984 259 K HN 1.414 nan 8.250 nan 0.000 0.300 260 G N 0.938 109.561 108.800 -0.295 0.000 2.495 260 G HA2 0.665 4.625 3.960 -0.000 0.000 0.294 260 G HA3 0.665 4.625 3.960 -0.000 0.000 0.294 260 G C -1.056 174.040 174.900 0.328 0.000 1.397 260 G CA -0.164 45.039 45.100 0.171 0.000 0.790 260 G HN 0.663 nan 8.290 nan 0.000 0.486 261 T N -1.370 113.343 114.554 0.265 0.000 2.942 261 T HA 0.806 5.156 4.350 -0.000 0.000 0.289 261 T C -0.526 174.238 174.700 0.106 0.000 1.044 261 T CA -0.870 61.333 62.100 0.171 0.000 1.023 261 T CB 1.895 70.805 68.868 0.071 0.000 1.123 261 T HN 0.473 nan 8.240 nan 0.000 0.512 262 L N 1.701 122.900 121.223 -0.040 0.000 2.362 262 L HA 0.699 5.039 4.340 -0.000 0.000 0.271 262 L C -0.104 176.664 176.870 -0.171 0.000 1.002 262 L CA -0.831 53.934 54.840 -0.126 0.000 0.818 262 L CB 2.043 43.931 42.059 -0.285 0.000 1.298 262 L HN 0.989 nan 8.230 nan 0.000 0.420 263 K N 1.554 121.929 120.400 -0.040 0.000 2.495 263 K HA 0.541 4.861 4.320 -0.000 0.000 0.268 263 K C -0.894 175.815 176.600 0.182 0.000 1.008 263 K CA -0.951 55.346 56.287 0.016 0.000 0.882 263 K CB 2.065 34.572 32.500 0.013 0.000 1.443 263 K HN 0.182 nan 8.250 nan 0.000 0.447 264 I N 1.726 122.401 120.570 0.175 0.000 2.710 264 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 264 I C 0.799 176.945 176.117 0.048 0.000 1.181 264 I CA 0.244 61.615 61.300 0.118 0.000 1.430 264 I CB 0.333 38.364 38.000 0.052 0.000 1.367 264 I HN 0.823 nan 8.210 nan 0.000 0.577 265 A N 6.994 129.807 122.820 -0.012 0.000 2.304 265 A HA 0.308 4.628 4.320 -0.000 0.000 0.271 265 A C 0.427 178.011 177.584 0.001 0.000 1.091 265 A CA -0.553 51.483 52.037 -0.001 0.000 0.812 265 A CB 0.165 19.147 19.000 -0.030 0.000 1.056 265 A HN 0.733 nan 8.150 nan 0.000 0.489 266 N N 1.041 119.774 118.700 0.055 0.000 3.188 266 N HA 0.118 4.858 4.740 -0.000 0.000 0.279 266 N C 0.288 175.808 175.510 0.017 0.000 1.213 266 N CA -0.009 53.090 53.050 0.080 0.000 1.138 266 N CB 0.904 39.581 38.487 0.317 0.000 1.417 266 N HN 0.591 nan 8.380 nan 0.000 0.526 267 K N 0.359 120.719 120.400 -0.066 0.000 2.442 267 K HA -0.153 4.167 4.320 -0.000 0.000 0.199 267 K C 1.799 178.312 176.600 -0.145 0.000 1.044 267 K CA 0.785 57.020 56.287 -0.086 0.000 0.941 267 K CB 0.215 32.659 32.500 -0.094 0.000 0.759 267 K HN 0.455 nan 8.250 nan 0.000 0.472 268 Q N -0.080 119.540 119.800 -0.299 0.000 2.472 268 Q HA -0.086 4.253 4.340 -0.000 0.000 0.208 268 Q C 0.710 176.456 176.000 -0.423 0.000 0.958 268 Q CA 1.200 56.747 55.803 -0.427 0.000 0.932 268 Q CB 0.000 28.374 28.738 -0.608 0.000 1.007 268 Q HN 0.438 nan 8.270 nan 0.000 0.508 269 F N 0.406 120.328 119.950 -0.046 0.000 2.661 269 F HA 0.367 4.893 4.527 -0.000 0.000 0.306 269 F C 0.579 176.348 175.800 -0.052 0.000 1.094 269 F CA -0.360 57.613 58.000 -0.046 0.000 1.254 269 F CB 1.370 40.341 39.000 -0.048 0.000 1.040 269 F HN -0.074 nan 8.300 nan 0.000 0.562 270 T N -1.088 113.520 114.554 0.091 0.000 2.802 270 T HA 0.612 4.962 4.350 -0.000 0.000 0.311 270 T C 0.002 174.693 174.700 -0.014 0.000 1.405 270 T CA 0.046 62.165 62.100 0.031 0.000 1.016 270 T CB 1.590 70.471 68.868 0.020 0.000 1.352 270 T HN -0.088 nan 8.240 nan 0.000 0.498 271 A N 1.612 124.415 122.820 -0.029 0.000 2.303 271 A HA 0.525 4.845 4.320 -0.000 0.000 0.217 271 A C 0.624 178.176 177.584 -0.054 0.000 1.205 271 A CA 0.125 52.136 52.037 -0.042 0.000 0.875 271 A CB -0.037 18.938 19.000 -0.043 0.000 0.910 271 A HN 0.660 nan 8.150 nan 0.000 0.501 272 V N 2.005 121.885 119.914 -0.057 0.000 2.599 272 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 272 V C 1.049 177.100 176.094 -0.072 0.000 1.034 272 V CA 0.309 62.567 62.300 -0.069 0.000 1.115 272 V CB 0.696 32.475 31.823 -0.073 0.000 0.934 272 V HN 0.413 nan 8.190 nan 0.000 0.485 273 K N 2.417 122.770 120.400 -0.077 0.000 2.314 273 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 273 K C 0.955 177.495 176.600 -0.100 0.000 1.045 273 K CA -0.126 56.112 56.287 -0.082 0.000 0.988 273 K CB -0.238 32.218 32.500 -0.074 0.000 0.783 273 K HN 0.659 nan 8.250 nan 0.000 0.484 274 N N 3.139 121.780 118.700 -0.098 0.000 2.219 274 N HA -0.134 4.606 4.740 -0.000 0.000 0.263 274 N C 0.229 175.634 175.510 -0.176 0.000 1.269 274 N CA 0.540 53.522 53.050 -0.113 0.000 0.831 274 N CB 0.684 39.122 38.487 -0.081 0.000 1.059 274 N HN -0.004 nan 8.380 nan 0.000 0.475 275 D N 2.303 122.521 120.400 -0.304 0.000 2.309 275 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 275 D C -0.174 175.740 176.300 -0.644 0.000 0.968 275 D CA 1.368 55.041 54.000 -0.546 0.000 0.882 275 D CB 0.075 40.395 40.800 -0.801 0.000 0.918 275 D HN 0.542 nan 8.370 nan 0.000 0.503 276 Y N -0.314 119.937 120.300 -0.082 0.000 2.633 276 Y HA 0.482 5.032 4.550 -0.000 0.000 0.339 276 Y C 0.491 176.333 175.900 -0.096 0.000 1.045 276 Y CA -1.149 56.897 58.100 -0.090 0.000 1.098 276 Y CB 1.613 40.004 38.460 -0.116 0.000 1.296 276 Y HN -0.387 nan 8.280 nan 0.000 0.494 277 E N 1.538 121.795 120.200 0.095 0.000 2.312 277 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 277 E C -1.333 175.266 176.600 -0.003 0.000 0.894 277 E CA -1.165 55.241 56.400 0.009 0.000 0.773 277 E CB 2.911 32.614 29.700 0.005 0.000 1.241 277 E HN 0.537 nan 8.360 nan 0.000 0.432 278 M N 1.888 121.469 119.600 -0.032 0.000 2.268 278 M HA 0.382 4.862 4.480 -0.000 0.000 0.344 278 M C -1.098 175.246 176.300 0.072 0.000 1.106 278 M CA -0.238 55.078 55.300 0.026 0.000 1.010 278 M CB 1.712 34.324 32.600 0.020 0.000 1.649 278 M HN 0.496 nan 8.290 nan 0.000 0.443 279 T N 4.039 118.687 114.554 0.158 0.000 2.824 279 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 279 T C -0.847 174.069 174.700 0.360 0.000 0.993 279 T CA -0.481 61.736 62.100 0.195 0.000 0.967 279 T CB 0.466 69.468 68.868 0.224 0.000 0.960 279 T HN 0.503 nan 8.240 nan 0.000 0.441 280 F N 5.083 125.087 119.950 0.090 0.000 2.518 280 F HA 0.348 4.875 4.527 -0.000 0.000 0.359 280 F C 1.140 177.041 175.800 0.170 0.000 1.118 280 F CA -0.749 57.312 58.000 0.102 0.000 1.287 280 F CB 0.332 39.381 39.000 0.081 0.000 1.132 280 F HN 0.762 nan 8.300 nan 0.000 0.587 281 N N 0.312 119.200 118.700 0.314 0.000 2.815 281 N HA 0.272 5.012 4.740 -0.000 0.000 0.315 281 N C -0.305 175.342 175.510 0.229 0.000 1.320 281 N CA -0.901 52.288 53.050 0.231 0.000 0.846 281 N CB -0.003 38.567 38.487 0.139 0.000 1.344 281 N HN 0.316 nan 8.380 nan 0.000 0.593 282 N N -1.924 116.880 118.700 0.173 0.000 2.421 282 N HA -0.014 4.726 4.740 -0.000 0.000 0.201 282 N C -0.588 174.987 175.510 0.109 0.000 1.198 282 N CA -0.018 53.127 53.050 0.158 0.000 0.838 282 N CB -0.298 38.260 38.487 0.117 0.000 1.011 282 N HN 0.824 nan 8.380 nan 0.000 0.463 283 E N -2.276 117.970 120.200 0.078 0.000 2.968 283 E HA 0.155 4.505 4.350 -0.000 0.000 0.202 283 E C -0.803 175.782 176.600 -0.025 0.000 0.979 283 E CA -0.647 55.768 56.400 0.025 0.000 1.192 283 E CB -0.021 29.676 29.700 -0.004 0.000 1.059 283 E HN -0.050 nan 8.360 nan 0.000 0.470 284 T N 1.627 116.181 114.554 -0.001 0.000 2.799 284 T HA 0.389 4.739 4.350 -0.000 0.000 0.286 284 T C -0.242 174.416 174.700 -0.070 0.000 0.973 284 T CA -0.492 61.505 62.100 -0.171 0.000 1.035 284 T CB 1.445 70.088 68.868 -0.375 0.000 0.932 284 T HN 0.300 nan 8.240 nan 0.000 0.469 285 S N 1.634 117.239 115.700 -0.157 0.000 2.536 285 S HA 0.792 5.262 4.470 -0.000 0.000 0.298 285 S C -0.868 173.631 174.600 -0.169 0.000 1.083 285 S CA -0.800 57.379 58.200 -0.034 0.000 0.995 285 S CB 1.513 64.702 63.200 -0.017 0.000 1.058 285 S HN 0.407 nan 8.310 nan 0.000 0.488 286 V N 3.269 123.139 119.914 -0.074 0.000 2.482 286 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 286 V C -0.595 175.488 176.094 -0.018 0.000 1.026 286 V CA -0.495 61.658 62.300 -0.245 0.000 0.856 286 V CB 1.399 33.002 31.823 -0.367 0.000 1.001 286 V HN 1.031 nan 8.190 nan 0.000 0.424 287 M N 7.017 126.620 119.600 0.006 0.000 2.311 287 M HA 0.584 5.064 4.480 -0.000 0.000 0.325 287 M C -2.764 173.608 176.300 0.120 0.000 1.061 287 M CA -1.912 53.461 55.300 0.121 0.000 0.957 287 M CB 2.931 35.623 32.600 0.155 0.000 1.646 287 M HN 0.350 nan 8.290 nan 0.000 0.434 288 P HA 0.150 nan 4.420 nan 0.000 0.272 288 P C -1.251 175.940 177.300 -0.181 0.000 1.230 288 P CA -0.416 62.547 63.100 -0.228 0.000 0.788 288 P CB 0.587 32.203 31.700 -0.141 0.000 0.949 289 C N 1.267 120.376 119.300 -0.319 0.000 2.529 289 C HA 0.279 4.739 4.460 -0.000 0.000 0.329 289 C C 1.905 176.838 174.990 -0.095 0.000 1.194 289 C CA 0.010 58.925 59.018 -0.172 0.000 1.779 289 C CB 1.332 28.876 27.740 -0.328 0.000 2.322 289 C HN 0.656 nan 8.230 nan 0.000 0.500 290 E N 2.045 122.249 120.200 0.007 0.000 2.006 290 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 290 E C 0.563 177.154 176.600 -0.017 0.000 0.993 290 E CA 1.762 58.161 56.400 -0.001 0.000 0.808 290 E CB -0.149 29.567 29.700 0.027 0.000 0.764 290 E HN 0.849 nan 8.360 nan 0.000 0.449 291 D N -0.889 119.522 120.400 0.020 0.000 2.384 291 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 291 D C -0.181 176.142 176.300 0.039 0.000 1.029 291 D CA -0.475 53.523 54.000 -0.003 0.000 0.990 291 D CB 0.685 41.462 40.800 -0.038 0.000 1.175 291 D HN -0.107 nan 8.370 nan 0.000 0.532 292 D N -1.374 119.012 120.400 -0.023 0.000 2.363 292 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 292 D C 0.009 176.358 176.300 0.081 0.000 1.020 292 D CA 0.199 54.190 54.000 -0.014 0.000 0.892 292 D CB -0.514 40.258 40.800 -0.046 0.000 0.900 292 D HN 0.434 nan 8.370 nan 0.000 0.531 293 H N -1.011 117.991 119.070 -0.113 0.000 2.884 293 H HA -0.236 4.320 4.556 -0.000 0.000 0.289 293 H C -0.281 175.099 175.328 0.087 0.000 1.142 293 H CA 0.941 56.988 56.048 -0.002 0.000 1.158 293 H CB -2.491 27.293 29.762 0.036 0.000 1.325 293 H HN 0.421 nan 8.280 nan 0.000 0.366 294 H N -3.019 116.150 119.070 0.166 0.000 2.826 294 H HA -0.155 4.401 4.556 -0.000 0.000 0.306 294 H C -0.043 175.352 175.328 0.112 0.000 1.235 294 H CA 0.628 56.757 56.048 0.136 0.000 1.150 294 H CB -1.299 28.564 29.762 0.170 0.000 1.409 294 H HN 0.401 nan 8.280 nan 0.000 0.420 295 L N 1.950 123.261 121.223 0.147 0.000 2.326 295 L HA 0.307 4.646 4.340 -0.000 0.000 0.278 295 L C -1.293 175.641 176.870 0.107 0.000 1.092 295 L CA -1.941 52.969 54.840 0.117 0.000 0.810 295 L CB 0.588 42.687 42.059 0.068 0.000 1.153 295 L HN 0.042 nan 8.230 nan 0.000 0.439 296 P HA -0.011 nan 4.420 nan 0.000 0.270 296 P C 0.015 177.362 177.300 0.080 0.000 1.221 296 P CA -0.049 63.144 63.100 0.156 0.000 0.788 296 P CB 0.800 32.624 31.700 0.206 0.000 0.904 297 T N -1.348 113.247 114.554 0.068 0.000 3.014 297 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 297 T C 0.804 175.455 174.700 -0.081 0.000 1.060 297 T CA 0.265 62.369 62.100 0.008 0.000 1.040 297 T CB -0.129 68.756 68.868 0.028 0.000 0.971 297 T HN 0.523 nan 8.240 nan 0.000 0.497 298 V N -0.656 119.134 119.914 -0.207 0.000 3.182 298 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 298 V C -1.581 174.234 176.094 -0.465 0.000 1.240 298 V CA -1.562 60.529 62.300 -0.349 0.000 1.063 298 V CB 2.083 33.614 31.823 -0.487 0.000 1.076 298 V HN -0.070 nan 8.190 nan 0.000 0.446 299 Q N 0.963 120.514 119.800 -0.414 0.000 2.288 299 Q HA 0.546 4.886 4.340 -0.000 0.000 0.258 299 Q C -1.688 174.016 176.000 -0.492 0.000 0.957 299 Q CA 0.266 55.866 55.803 -0.338 0.000 0.919 299 Q CB 0.538 29.147 28.738 -0.214 0.000 1.185 299 Q HN 0.658 nan 8.270 nan 0.000 0.408 300 F N 2.422 122.187 119.950 -0.308 0.000 2.507 300 F HA 0.305 4.832 4.527 -0.000 0.000 0.325 300 F C -0.258 175.193 175.800 -0.582 0.000 1.116 300 F CA -0.980 56.689 58.000 -0.552 0.000 0.930 300 F CB 1.913 40.213 39.000 -1.167 0.000 1.146 300 F HN 0.552 nan 8.300 nan 0.000 0.447 301 D N 3.990 124.251 120.400 -0.231 0.000 2.434 301 D HA 0.256 4.895 4.640 -0.000 0.000 0.275 301 D C -0.922 175.347 176.300 -0.052 0.000 1.172 301 D CA -0.208 53.703 54.000 -0.149 0.000 0.916 301 D CB 0.020 40.779 40.800 -0.068 0.000 1.041 301 D HN 0.215 nan 8.370 nan 0.000 0.501 302 F N 1.437 121.425 119.950 0.065 0.000 2.543 302 F HA 0.185 4.712 4.527 -0.000 0.000 0.375 302 F C 1.296 177.096 175.800 -0.000 0.000 1.075 302 F CA -0.175 57.834 58.000 0.015 0.000 1.225 302 F CB 0.965 39.941 39.000 -0.040 0.000 1.099 302 F HN 0.029 nan 8.300 nan 0.000 0.561 303 T N 3.332 118.017 114.554 0.218 0.000 2.733 303 T HA 0.314 4.664 4.350 -0.000 0.000 0.294 303 T C 0.577 175.315 174.700 0.064 0.000 0.956 303 T CA -0.651 61.512 62.100 0.105 0.000 0.987 303 T CB 1.036 69.949 68.868 0.077 0.000 0.920 303 T HN 0.814 nan 8.240 nan 0.000 0.470 304 G N 2.228 111.045 108.800 0.029 0.000 2.484 304 G HA2 0.212 4.172 3.960 -0.000 0.000 0.235 304 G HA3 0.212 4.172 3.960 -0.000 0.000 0.235 304 G C 1.240 176.122 174.900 -0.029 0.000 1.282 304 G CA -0.515 44.568 45.100 -0.029 0.000 0.857 304 G HN 0.853 nan 8.290 nan 0.000 0.571 305 I N 0.732 121.268 120.570 -0.057 0.000 2.335 305 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 305 I C 2.222 178.328 176.117 -0.018 0.000 1.129 305 I CA 1.557 62.836 61.300 -0.035 0.000 1.402 305 I CB -0.093 37.881 38.000 -0.043 0.000 1.069 305 I HN 0.628 nan 8.210 nan 0.000 0.424 306 D N -0.127 120.257 120.400 -0.027 0.000 2.348 306 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 306 D C 1.022 177.319 176.300 -0.005 0.000 0.970 306 D CA 0.792 54.783 54.000 -0.014 0.000 0.889 306 D CB -0.392 40.395 40.800 -0.022 0.000 0.912 306 D HN 0.376 nan 8.370 nan 0.000 0.524 307 D N 0.125 120.523 120.400 -0.003 0.000 2.349 307 D HA 0.128 4.768 4.640 -0.000 0.000 0.214 307 D C 2.167 178.474 176.300 0.011 0.000 1.063 307 D CA -0.156 53.847 54.000 0.005 0.000 0.847 307 D CB 0.526 41.330 40.800 0.008 0.000 0.933 307 D HN 0.243 nan 8.370 nan 0.000 0.513 308 L N 1.162 122.392 121.223 0.012 0.000 2.131 308 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 308 L C 2.376 179.256 176.870 0.018 0.000 1.092 308 L CA 1.170 56.021 54.840 0.018 0.000 0.759 308 L CB -0.366 41.703 42.059 0.018 0.000 0.903 308 L HN 0.118 nan 8.230 nan 0.000 0.435 309 E N -0.366 119.843 120.200 0.015 0.000 2.331 309 E HA -0.225 4.124 4.350 -0.000 0.000 0.199 309 E C 1.355 177.963 176.600 0.013 0.000 1.008 309 E CA 1.252 57.660 56.400 0.014 0.000 0.843 309 E CB -0.225 29.483 29.700 0.012 0.000 0.761 309 E HN 0.511 nan 8.360 nan 0.000 0.507 310 N N 0.612 119.320 118.700 0.013 0.000 2.415 310 N HA 0.005 4.745 4.740 -0.000 0.000 0.176 310 N C 0.003 175.520 175.510 0.013 0.000 1.042 310 N CA 0.454 53.511 53.050 0.011 0.000 0.902 310 N CB 0.196 38.689 38.487 0.010 0.000 0.986 310 N HN 0.076 nan 8.380 nan 0.000 0.447 311 K N 1.932 122.342 120.400 0.016 0.000 2.270 311 K HA 0.177 4.496 4.320 -0.000 0.000 0.276 311 K C 0.426 177.037 176.600 0.019 0.000 1.023 311 K CA -0.061 56.236 56.287 0.018 0.000 0.955 311 K CB 0.897 33.411 32.500 0.023 0.000 0.975 311 K HN 0.076 nan 8.250 nan 0.000 0.471 312 S N 1.580 117.290 115.700 0.016 0.000 2.592 312 S HA 0.147 4.617 4.470 -0.000 0.000 0.271 312 S C 0.063 174.676 174.600 0.023 0.000 1.326 312 S CA -0.968 57.242 58.200 0.018 0.000 1.024 312 S CB 0.694 63.901 63.200 0.013 0.000 0.921 312 S HN 0.498 nan 8.310 nan 0.000 0.527 313 K N 0.400 120.817 120.400 0.027 0.000 2.485 313 K HA 0.090 4.410 4.320 -0.000 0.000 0.277 313 K C -0.492 176.126 176.600 0.029 0.000 0.990 313 K CA 0.396 56.704 56.287 0.036 0.000 0.994 313 K CB -0.074 32.454 32.500 0.046 0.000 0.906 313 K HN 0.607 nan 8.250 nan 0.000 0.488 314 D N -0.471 119.949 120.400 0.032 0.000 2.748 314 D HA -0.182 4.458 4.640 -0.000 0.000 0.189 314 D C -0.549 175.760 176.300 0.016 0.000 0.982 314 D CA 1.662 55.675 54.000 0.021 0.000 1.017 314 D CB -1.642 39.165 40.800 0.013 0.000 1.076 314 D HN 0.753 nan 8.370 nan 0.000 0.446 315 S N 0.340 116.052 115.700 0.019 0.000 2.580 315 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 315 S C 0.582 175.195 174.600 0.022 0.000 1.329 315 S CA -0.792 57.417 58.200 0.016 0.000 1.036 315 S CB 1.775 64.984 63.200 0.016 0.000 0.919 315 S HN 0.265 nan 8.310 nan 0.000 0.515 316 L N 2.184 123.418 121.223 0.019 0.000 2.399 316 L HA 0.735 5.075 4.340 -0.000 0.000 0.266 316 L C 0.011 176.903 176.870 0.037 0.000 1.114 316 L CA -0.843 54.013 54.840 0.027 0.000 0.804 316 L CB 1.311 43.381 42.059 0.017 0.000 1.146 316 L HN 0.797 nan 8.230 nan 0.000 0.451 317 V N -1.883 118.064 119.914 0.055 0.000 3.178 317 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 317 V C -1.720 174.446 176.094 0.119 0.000 1.262 317 V CA -0.934 61.412 62.300 0.078 0.000 1.030 317 V CB 2.507 34.375 31.823 0.076 0.000 1.074 317 V HN 0.584 nan 8.190 nan 0.000 0.438 318 D N 2.697 123.199 120.400 0.170 0.000 2.408 318 D HA 0.797 5.437 4.640 -0.000 0.000 0.243 318 D C -0.332 176.215 176.300 0.411 0.000 1.075 318 D CA 0.199 54.378 54.000 0.298 0.000 0.832 318 D CB 1.979 42.941 40.800 0.270 0.000 1.162 318 D HN 1.030 nan 8.370 nan 0.000 0.515 319 I N -1.229 119.546 120.570 0.341 0.000 3.145 319 I HA 0.711 4.881 4.170 -0.000 0.000 0.313 319 I C -1.325 174.664 176.117 -0.214 0.000 1.122 319 I CA -1.079 60.287 61.300 0.110 0.000 0.987 319 I CB 2.835 40.843 38.000 0.014 0.000 1.236 319 I HN 0.309 nan 8.210 nan 0.000 0.453 320 I N 1.796 122.034 120.570 -0.554 0.000 2.680 320 I HA 0.857 5.027 4.170 -0.000 0.000 0.291 320 I C -0.846 175.021 176.117 -0.416 0.000 1.244 320 I CA -0.042 60.860 61.300 -0.664 0.000 1.042 320 I CB 1.819 39.008 38.000 -1.350 0.000 1.277 320 I HN 1.031 nan 8.210 nan 0.000 0.423 321 G N 6.455 115.100 108.800 -0.257 0.000 2.608 321 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 321 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 321 G C -2.175 172.669 174.900 -0.093 0.000 1.425 321 G CA -0.691 44.312 45.100 -0.162 0.000 0.787 321 G HN 0.690 nan 8.290 nan 0.000 0.484 322 I N -0.206 120.343 120.570 -0.036 0.000 2.566 322 I HA 0.442 4.612 4.170 -0.000 0.000 0.303 322 I C 0.429 176.531 176.117 -0.026 0.000 0.983 322 I CA -0.722 60.548 61.300 -0.051 0.000 1.235 322 I CB 1.293 39.253 38.000 -0.066 0.000 1.386 322 I HN 0.576 nan 8.210 nan 0.000 0.494 323 C N 7.833 127.111 119.300 -0.037 0.000 2.663 323 C HA 0.060 4.520 4.460 -0.000 0.000 0.398 323 C C 1.662 176.688 174.990 0.059 0.000 1.356 323 C CA -0.093 58.961 59.018 0.061 0.000 1.629 323 C CB -0.922 26.895 27.740 0.128 0.000 2.402 323 C HN 0.949 nan 8.230 nan 0.000 0.598 324 K N 2.982 123.469 120.400 0.145 0.000 2.103 324 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 324 K C 0.629 177.335 176.600 0.176 0.000 1.052 324 K CA 1.404 57.792 56.287 0.168 0.000 0.945 324 K CB 0.149 32.761 32.500 0.187 0.000 0.722 324 K HN 0.887 nan 8.250 nan 0.000 0.443 325 S N -1.932 113.921 115.700 0.255 0.000 2.643 325 S HA 0.356 4.826 4.470 -0.000 0.000 0.266 325 S C -1.491 173.385 174.600 0.459 0.000 1.130 325 S CA -1.125 57.231 58.200 0.261 0.000 0.817 325 S CB 0.714 63.937 63.200 0.038 0.000 1.107 325 S HN 0.286 nan 8.310 nan 0.000 0.471 326 Y N -1.122 119.307 120.300 0.216 0.000 2.552 326 Y HA 0.821 5.371 4.550 -0.000 0.000 0.337 326 Y C -0.944 175.038 175.900 0.137 0.000 1.094 326 Y CA -1.052 57.159 58.100 0.185 0.000 1.028 326 Y CB 0.795 39.369 38.460 0.191 0.000 1.321 326 Y HN 0.767 nan 8.280 nan 0.000 0.456 327 E N 1.628 121.902 120.200 0.124 0.000 2.280 327 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 327 E C -1.114 175.529 176.600 0.072 0.000 1.088 327 E CA -1.028 55.382 56.400 0.017 0.000 0.915 327 E CB 0.837 30.564 29.700 0.046 0.000 1.141 327 E HN 0.562 nan 8.360 nan 0.000 0.433 328 D N 0.320 120.737 120.400 0.028 0.000 2.362 328 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 328 D C -0.512 175.818 176.300 0.050 0.000 1.132 328 D CA -0.057 53.988 54.000 0.075 0.000 0.907 328 D CB 1.059 41.881 40.800 0.036 0.000 1.195 328 D HN 0.438 nan 8.370 nan 0.000 0.429 329 A N 1.475 124.333 122.820 0.062 0.000 2.371 329 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 329 A C 0.150 177.742 177.584 0.013 0.000 1.089 329 A CA -0.191 51.858 52.037 0.019 0.000 0.794 329 A CB 0.440 19.459 19.000 0.032 0.000 1.029 329 A HN 0.439 nan 8.150 nan 0.000 0.488 330 T N 2.359 116.910 114.554 -0.006 0.000 2.823 330 T HA 0.358 4.708 4.350 -0.000 0.000 0.279 330 T C -0.124 174.588 174.700 0.020 0.000 0.998 330 T CA -0.615 61.489 62.100 0.007 0.000 0.994 330 T CB 1.097 69.966 68.868 0.001 0.000 0.960 330 T HN 0.563 nan 8.240 nan 0.000 0.448 331 K N 4.092 124.510 120.400 0.030 0.000 2.263 331 K HA 0.331 4.651 4.320 -0.000 0.000 0.282 331 K C -0.785 175.842 176.600 0.046 0.000 1.089 331 K CA -0.377 55.934 56.287 0.040 0.000 0.907 331 K CB 0.091 32.612 32.500 0.036 0.000 1.148 331 K HN 0.585 nan 8.250 nan 0.000 0.470 332 I N 3.909 124.516 120.570 0.062 0.000 2.312 332 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 332 I C 0.228 176.381 176.117 0.059 0.000 1.031 332 I CA -0.248 61.091 61.300 0.066 0.000 1.293 332 I CB 1.585 39.641 38.000 0.093 0.000 1.403 332 I HN 0.426 nan 8.210 nan 0.000 0.484 333 T N 5.229 119.810 114.554 0.045 0.000 2.940 333 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 333 T C -0.119 174.600 174.700 0.031 0.000 1.033 333 T CA -0.592 61.530 62.100 0.036 0.000 1.033 333 T CB 2.136 71.022 68.868 0.030 0.000 1.079 333 T HN 0.152 nan 8.240 nan 0.000 0.496 334 V N 2.817 122.746 119.914 0.025 0.000 2.465 334 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 334 V C 1.680 177.783 176.094 0.016 0.000 1.045 334 V CA -0.506 61.805 62.300 0.019 0.000 0.938 334 V CB 1.117 32.948 31.823 0.013 0.000 0.986 334 V HN 0.813 nan 8.190 nan 0.000 0.467 335 R N 2.460 122.970 120.500 0.015 0.000 2.148 335 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 335 R C 2.273 178.579 176.300 0.011 0.000 1.103 335 R CA 1.585 57.693 56.100 0.014 0.000 0.983 335 R CB 0.023 30.331 30.300 0.013 0.000 0.874 335 R HN 0.793 nan 8.270 nan 0.000 0.451 336 S N 0.522 116.227 115.700 0.009 0.000 2.338 336 S HA -0.089 4.381 4.470 -0.000 0.000 0.218 336 S C 0.951 175.556 174.600 0.007 0.000 1.032 336 S CA 1.196 59.401 58.200 0.007 0.000 0.999 336 S CB -0.185 63.018 63.200 0.005 0.000 0.905 336 S HN 0.559 nan 8.310 nan 0.000 0.439 337 N N 0.084 118.788 118.700 0.008 0.000 2.818 337 N HA 0.217 4.957 4.740 -0.000 0.000 0.312 337 N C -0.485 175.031 175.510 0.010 0.000 1.368 337 N CA -0.629 52.426 53.050 0.008 0.000 0.817 337 N CB -0.202 38.288 38.487 0.006 0.000 1.116 337 N HN 0.223 nan 8.380 nan 0.000 0.519 338 N N -0.632 118.074 118.700 0.010 0.000 2.204 338 N HA 0.121 4.861 4.740 -0.000 0.000 0.219 338 N C -0.339 175.180 175.510 0.015 0.000 1.151 338 N CA -0.103 52.954 53.050 0.013 0.000 0.867 338 N CB 0.678 39.172 38.487 0.012 0.000 1.043 338 N HN 0.246 nan 8.380 nan 0.000 0.516 339 R N 1.741 122.249 120.500 0.014 0.000 2.594 339 R HA 0.176 4.516 4.340 -0.000 0.000 0.272 339 R C 0.524 176.838 176.300 0.023 0.000 1.074 339 R CA 0.235 56.345 56.100 0.016 0.000 1.105 339 R CB 0.622 30.928 30.300 0.010 0.000 1.008 339 R HN 0.411 nan 8.270 nan 0.000 0.472 340 E N -0.750 119.469 120.200 0.031 0.000 2.388 340 E HA 0.487 4.837 4.350 -0.000 0.000 0.280 340 E C -1.696 174.938 176.600 0.056 0.000 1.019 340 E CA -1.026 55.399 56.400 0.041 0.000 0.806 340 E CB 1.908 31.630 29.700 0.037 0.000 1.246 340 E HN 0.220 nan 8.360 nan 0.000 0.443 341 V N 0.858 120.818 119.914 0.076 0.000 2.789 341 V HA 0.688 4.808 4.120 -0.000 0.000 0.300 341 V C -1.043 175.128 176.094 0.127 0.000 1.184 341 V CA 0.047 62.413 62.300 0.110 0.000 0.930 341 V CB 1.481 33.386 31.823 0.137 0.000 1.041 341 V HN 1.115 nan 8.190 nan 0.000 0.430 342 A N 5.884 128.768 122.820 0.107 0.000 2.445 342 A HA 0.655 4.975 4.320 -0.000 0.000 0.242 342 A C -0.104 177.504 177.584 0.041 0.000 1.075 342 A CA 0.123 52.199 52.037 0.065 0.000 0.777 342 A CB 0.469 19.500 19.000 0.051 0.000 1.013 342 A HN 0.955 nan 8.150 nan 0.000 0.493 343 K N 0.622 120.983 120.400 -0.065 0.000 2.477 343 K HA 0.688 5.008 4.320 -0.000 0.000 0.255 343 K C -0.881 175.555 176.600 -0.273 0.000 0.952 343 K CA -0.753 55.358 56.287 -0.295 0.000 0.826 343 K CB 1.650 34.022 32.500 -0.214 0.000 1.331 343 K HN 0.880 nan 8.250 nan 0.000 0.437 344 R N 2.635 122.895 120.500 -0.401 0.000 2.633 344 R HA 0.266 4.606 4.340 -0.000 0.000 0.255 344 R C -1.764 174.311 176.300 -0.374 0.000 1.106 344 R CA -0.644 55.283 56.100 -0.287 0.000 0.959 344 R CB 1.118 31.283 30.300 -0.225 0.000 1.259 344 R HN 0.651 nan 8.270 nan 0.000 0.453 345 N N 4.490 123.011 118.700 -0.298 0.000 2.399 345 N HA 0.497 5.237 4.740 -0.000 0.000 0.295 345 N C -0.342 174.889 175.510 -0.465 0.000 1.048 345 N CA -0.379 52.429 53.050 -0.403 0.000 0.886 345 N CB 1.710 40.005 38.487 -0.320 0.000 1.185 345 N HN 0.565 nan 8.380 nan 0.000 0.487 346 I N -1.665 118.522 120.570 -0.638 0.000 3.108 346 I HA 0.644 4.814 4.170 -0.000 0.000 0.312 346 I C -1.393 174.275 176.117 -0.749 0.000 1.095 346 I CA -0.911 60.083 61.300 -0.509 0.000 1.000 346 I CB 1.859 39.529 38.000 -0.551 0.000 1.229 346 I HN 0.225 nan 8.210 nan 0.000 0.454 347 Y N 2.482 122.769 120.300 -0.022 0.000 2.386 347 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 347 Y C -0.677 175.238 175.900 0.025 0.000 1.002 347 Y CA -0.639 57.462 58.100 0.002 0.000 1.068 347 Y CB 1.879 40.350 38.460 0.019 0.000 1.203 347 Y HN 0.355 nan 8.280 nan 0.000 0.443 348 L N 4.759 126.048 121.223 0.109 0.000 2.303 348 L HA 0.792 5.132 4.340 -0.000 0.000 0.266 348 L C -0.418 176.502 176.870 0.084 0.000 1.011 348 L CA -1.211 53.671 54.840 0.070 0.000 0.818 348 L CB 2.190 44.250 42.059 0.002 0.000 1.326 348 L HN 0.748 nan 8.230 nan 0.000 0.435 349 M N 0.303 119.948 119.600 0.075 0.000 2.413 349 M HA 0.514 4.994 4.480 -0.000 0.000 0.287 349 M C -2.126 174.189 176.300 0.025 0.000 1.186 349 M CA -0.695 54.656 55.300 0.085 0.000 0.927 349 M CB 2.577 35.296 32.600 0.198 0.000 1.715 349 M HN 0.555 nan 8.290 nan 0.000 0.478 350 D N 0.719 121.067 120.400 -0.087 0.000 2.595 350 D HA 0.439 5.079 4.640 -0.000 0.000 0.268 350 D C 0.976 176.954 176.300 -0.536 0.000 1.181 350 D CA 0.139 53.992 54.000 -0.245 0.000 1.085 350 D CB 0.218 40.866 40.800 -0.254 0.000 1.186 350 D HN 0.787 nan 8.370 nan 0.000 0.621 351 T N -3.378 110.644 114.554 -0.886 0.000 3.077 351 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 351 T C 1.538 175.774 174.700 -0.772 0.000 1.146 351 T CA 1.070 62.202 62.100 -1.614 0.000 1.091 351 T CB -0.713 67.382 68.868 -1.289 0.000 0.892 351 T HN 0.414 nan 8.240 nan 0.000 0.533 352 S N 0.268 115.736 115.700 -0.388 0.000 2.593 352 S HA 0.396 4.866 4.470 -0.000 0.000 0.217 352 S C 2.031 176.609 174.600 -0.037 0.000 0.966 352 S CA 0.545 58.648 58.200 -0.160 0.000 0.914 352 S CB -0.782 62.350 63.200 -0.112 0.000 0.776 352 S HN 1.115 nan 8.310 nan 0.000 0.523 353 G N 0.982 109.787 108.800 0.009 0.000 2.234 353 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 353 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 353 G C 0.084 175.042 174.900 0.097 0.000 0.987 353 G CA 0.372 45.560 45.100 0.147 0.000 0.625 353 G HN 0.533 nan 8.290 nan 0.000 0.532 354 K N 0.424 120.849 120.400 0.041 0.000 2.154 354 K HA 0.641 4.961 4.320 -0.000 0.000 0.264 354 K C 0.281 176.915 176.600 0.056 0.000 1.008 354 K CA -0.313 55.999 56.287 0.042 0.000 0.937 354 K CB 2.014 34.524 32.500 0.016 0.000 1.002 354 K HN 0.234 nan 8.250 nan 0.000 0.469 355 V N 1.587 121.543 119.914 0.071 0.000 2.769 355 V HA 0.498 4.618 4.120 -0.000 0.000 0.312 355 V C -0.239 175.908 176.094 0.089 0.000 1.061 355 V CA -1.001 61.357 62.300 0.098 0.000 0.931 355 V CB 2.016 33.920 31.823 0.136 0.000 1.010 355 V HN 0.578 nan 8.190 nan 0.000 0.433 356 V N 0.181 120.143 119.914 0.081 0.000 3.040 356 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 356 V C -0.230 175.867 176.094 0.005 0.000 1.115 356 V CA -0.610 61.717 62.300 0.045 0.000 0.998 356 V CB 1.882 33.708 31.823 0.005 0.000 1.042 356 V HN 0.757 nan 8.190 nan 0.000 0.433 357 T N 2.615 117.136 114.554 -0.055 0.000 2.806 357 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 357 T C 0.080 174.634 174.700 -0.244 0.000 0.966 357 T CA 0.212 62.137 62.100 -0.291 0.000 1.060 357 T CB 1.264 69.981 68.868 -0.252 0.000 0.927 357 T HN 1.306 nan 8.240 nan 0.000 0.485 358 A N 3.001 125.624 122.820 -0.327 0.000 2.318 358 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 358 A C 0.249 177.647 177.584 -0.310 0.000 1.170 358 A CA -0.716 51.189 52.037 -0.219 0.000 0.810 358 A CB 0.794 19.695 19.000 -0.165 0.000 1.198 358 A HN 0.697 nan 8.150 nan 0.000 0.484 359 T N 3.175 117.565 114.554 -0.274 0.000 2.799 359 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 359 T C -0.270 174.105 174.700 -0.542 0.000 0.973 359 T CA 0.010 61.805 62.100 -0.510 0.000 1.035 359 T CB 0.263 68.735 68.868 -0.661 0.000 0.932 359 T HN 0.443 nan 8.240 nan 0.000 0.469 360 L N 2.892 123.754 121.223 -0.601 0.000 2.346 360 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 360 L C -0.459 176.166 176.870 -0.409 0.000 1.006 360 L CA -0.962 53.677 54.840 -0.336 0.000 0.817 360 L CB 1.650 43.573 42.059 -0.227 0.000 1.272 360 L HN 0.456 nan 8.230 nan 0.000 0.421 361 W N 0.945 122.233 121.300 -0.021 0.000 2.850 361 W HA 0.504 5.163 4.660 -0.000 0.000 0.349 361 W C 0.846 177.366 176.519 0.002 0.000 1.133 361 W CA 0.176 57.516 57.345 -0.009 0.000 1.117 361 W CB 1.674 31.128 29.460 -0.009 0.000 1.442 361 W HN 0.735 nan 8.180 nan 0.000 0.575 362 G N 1.150 110.110 108.800 0.267 0.000 2.661 362 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.327 362 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.327 362 G C 1.114 176.079 174.900 0.109 0.000 1.320 362 G CA 1.132 46.325 45.100 0.154 0.000 0.997 362 G HN 0.574 nan 8.290 nan 0.000 0.543 363 E N 0.342 120.597 120.200 0.091 0.000 2.086 363 E HA -0.225 4.124 4.350 -0.000 0.000 0.205 363 E C 2.239 178.887 176.600 0.080 0.000 1.027 363 E CA 2.210 58.655 56.400 0.074 0.000 0.830 363 E CB -0.362 29.377 29.700 0.064 0.000 0.751 363 E HN 0.558 nan 8.360 nan 0.000 0.456 364 D N -0.178 120.277 120.400 0.092 0.000 2.123 364 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 364 D C 1.797 178.143 176.300 0.077 0.000 0.992 364 D CA 1.342 55.396 54.000 0.089 0.000 0.833 364 D CB -0.388 40.466 40.800 0.090 0.000 0.954 364 D HN 0.235 nan 8.370 nan 0.000 0.455 365 A N 0.822 123.670 122.820 0.047 0.000 1.898 365 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 365 A C 1.976 179.595 177.584 0.058 0.000 1.181 365 A CA 1.883 53.920 52.037 -0.001 0.000 0.620 365 A CB -0.684 18.283 19.000 -0.054 0.000 0.819 365 A HN 0.079 nan 8.150 nan 0.000 0.442 366 D N -0.467 119.973 120.400 0.067 0.000 2.092 366 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 366 D C 1.966 178.317 176.300 0.085 0.000 0.994 366 D CA 1.498 55.541 54.000 0.071 0.000 0.828 366 D CB -0.019 40.818 40.800 0.061 0.000 0.963 366 D HN 0.406 nan 8.370 nan 0.000 0.450 367 K N -0.536 119.915 120.400 0.085 0.000 2.365 367 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 367 K C 0.489 177.137 176.600 0.080 0.000 1.045 367 K CA -0.280 56.049 56.287 0.069 0.000 0.962 367 K CB -0.157 32.376 32.500 0.055 0.000 0.759 367 K HN 0.180 nan 8.250 nan 0.000 0.469 368 F N 2.816 122.736 119.950 -0.050 0.000 2.635 368 F HA -0.155 4.372 4.527 -0.000 0.000 0.379 368 F C 0.081 175.790 175.800 -0.152 0.000 1.094 368 F CA 0.324 58.261 58.000 -0.104 0.000 1.300 368 F CB 0.318 39.245 39.000 -0.121 0.000 1.035 368 F HN -0.045 nan 8.300 nan 0.000 0.581 369 D N 3.964 123.744 120.400 -1.034 0.000 2.476 369 D HA 0.325 4.964 4.640 -0.000 0.000 0.251 369 D C 0.512 176.058 176.300 -1.257 0.000 1.291 369 D CA -0.178 53.329 54.000 -0.822 0.000 0.939 369 D CB 1.024 41.573 40.800 -0.419 0.000 1.221 369 D HN 0.647 nan 8.370 nan 0.000 0.567 370 G N 2.062 110.071 108.800 -1.318 0.000 3.124 370 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 370 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 370 G C 0.520 175.168 174.900 -0.420 0.000 1.181 370 G CA -0.216 44.229 45.100 -1.091 0.000 0.803 370 G HN 0.428 nan 8.290 nan 0.000 0.529 371 S N 0.176 115.669 115.700 -0.346 0.000 2.573 371 S HA 0.183 4.653 4.470 -0.000 0.000 0.277 371 S C 1.112 175.631 174.600 -0.136 0.000 1.346 371 S CA -0.361 57.744 58.200 -0.158 0.000 1.034 371 S CB 0.484 63.604 63.200 -0.133 0.000 0.879 371 S HN 0.605 nan 8.310 nan 0.000 0.528 372 R N 0.852 121.311 120.500 -0.068 0.000 3.782 372 R HA -0.274 4.066 4.340 -0.000 0.000 0.276 372 R C 0.021 176.274 176.300 -0.078 0.000 1.178 372 R CA 0.890 56.957 56.100 -0.054 0.000 0.783 372 R CB -1.961 28.310 30.300 -0.048 0.000 1.146 372 R HN 0.843 nan 8.270 nan 0.000 0.507 373 Q N -0.835 118.908 119.800 -0.095 0.000 2.409 373 Q HA -0.152 4.187 4.340 -0.000 0.000 0.363 373 Q C -2.098 173.815 176.000 -0.146 0.000 1.356 373 Q CA 0.347 56.073 55.803 -0.128 0.000 1.044 373 Q CB 0.141 28.769 28.738 -0.184 0.000 1.173 373 Q HN 0.336 nan 8.270 nan 0.000 0.309 374 P HA 0.176 nan 4.420 nan 0.000 0.277 374 P C -0.460 176.790 177.300 -0.082 0.000 1.240 374 P CA -0.348 62.682 63.100 -0.117 0.000 0.798 374 P CB 1.164 32.767 31.700 -0.162 0.000 0.979 375 V N 3.846 123.719 119.914 -0.067 0.000 2.465 375 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 375 V C 0.587 176.644 176.094 -0.062 0.000 1.045 375 V CA -0.429 61.829 62.300 -0.071 0.000 0.938 375 V CB 0.776 32.553 31.823 -0.076 0.000 0.986 375 V HN 0.381 nan 8.190 nan 0.000 0.467 376 L N 4.360 125.545 121.223 -0.064 0.000 2.362 376 L HA 0.801 5.141 4.340 -0.000 0.000 0.275 376 L C 0.071 176.879 176.870 -0.103 0.000 0.998 376 L CA -0.603 54.216 54.840 -0.036 0.000 0.820 376 L CB 1.897 43.971 42.059 0.025 0.000 1.270 376 L HN 0.704 nan 8.230 nan 0.000 0.415 377 A N 5.154 127.926 122.820 -0.080 0.000 2.288 377 A HA 0.826 5.146 4.320 -0.000 0.000 0.320 377 A C -0.652 177.003 177.584 0.120 0.000 1.217 377 A CA -0.386 51.555 52.037 -0.159 0.000 0.840 377 A CB 0.630 19.380 19.000 -0.416 0.000 1.179 377 A HN 0.671 nan 8.150 nan 0.000 0.504 378 I N 2.269 122.951 120.570 0.186 0.000 2.418 378 I HA 0.352 4.521 4.170 -0.000 0.000 0.287 378 I C -0.024 176.306 176.117 0.356 0.000 1.008 378 I CA -0.432 61.016 61.300 0.247 0.000 1.104 378 I CB 1.971 40.052 38.000 0.134 0.000 1.264 378 I HN 0.694 nan 8.210 nan 0.000 0.438 379 K N 4.735 125.345 120.400 0.350 0.000 2.182 379 K HA 0.575 4.894 4.320 -0.000 0.000 0.262 379 K C 0.624 177.302 176.600 0.130 0.000 0.957 379 K CA -0.187 56.252 56.287 0.253 0.000 0.842 379 K CB 1.577 34.143 32.500 0.110 0.000 1.099 379 K HN 0.819 nan 8.250 nan 0.000 0.438 380 G N 2.004 110.862 108.800 0.096 0.000 2.314 380 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 380 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 380 G C -0.043 174.898 174.900 0.069 0.000 1.059 380 G CA 0.327 45.463 45.100 0.060 0.000 0.982 380 G HN 0.814 nan 8.290 nan 0.000 0.505 381 A N -0.488 122.384 122.820 0.085 0.000 2.271 381 A HA 0.900 5.220 4.320 -0.000 0.000 0.288 381 A C 0.637 178.262 177.584 0.068 0.000 1.094 381 A CA -0.097 51.991 52.037 0.084 0.000 0.828 381 A CB 0.807 19.859 19.000 0.087 0.000 1.091 381 A HN 0.828 nan 8.150 nan 0.000 0.493 382 R N 0.439 120.983 120.500 0.072 0.000 2.599 382 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 382 R C -1.594 174.746 176.300 0.067 0.000 0.963 382 R CA -0.533 55.602 56.100 0.058 0.000 0.883 382 R CB 1.635 31.960 30.300 0.043 0.000 1.171 382 R HN 0.509 nan 8.270 nan 0.000 0.450 383 V N 3.079 123.026 119.914 0.055 0.000 2.508 383 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 383 V C 0.134 176.268 176.094 0.067 0.000 1.041 383 V CA 0.180 62.514 62.300 0.057 0.000 1.016 383 V CB 1.253 33.103 31.823 0.044 0.000 0.984 383 V HN 0.753 nan 8.190 nan 0.000 0.478 384 S N 2.559 118.310 115.700 0.085 0.000 2.513 384 S HA 0.482 4.952 4.470 -0.000 0.000 0.299 384 S C -0.048 174.618 174.600 0.109 0.000 1.087 384 S CA -0.701 57.567 58.200 0.114 0.000 1.012 384 S CB 1.762 65.059 63.200 0.163 0.000 1.044 384 S HN 0.748 nan 8.310 nan 0.000 0.485 385 D N 1.878 122.351 120.400 0.123 0.000 2.398 385 D HA 0.212 4.852 4.640 -0.000 0.000 0.210 385 D C -0.392 175.966 176.300 0.095 0.000 1.094 385 D CA 0.025 54.076 54.000 0.085 0.000 0.839 385 D CB 0.061 40.899 40.800 0.064 0.000 0.963 385 D HN 0.480 nan 8.370 nan 0.000 0.506 386 F N 1.373 121.344 119.950 0.035 0.000 2.541 386 F HA 0.350 4.877 4.527 -0.000 0.000 0.378 386 F C 1.619 177.445 175.800 0.043 0.000 1.068 386 F CA 0.653 58.677 58.000 0.039 0.000 1.199 386 F CB 0.574 39.603 39.000 0.048 0.000 1.091 386 F HN 0.198 nan 8.300 nan 0.000 0.555 387 G N 3.174 111.598 108.800 -0.626 0.000 2.179 387 G HA2 0.126 4.086 3.960 -0.000 0.000 0.257 387 G HA3 0.126 4.086 3.960 -0.000 0.000 0.257 387 G C 0.461 175.282 174.900 -0.131 0.000 1.010 387 G CA 0.318 45.207 45.100 -0.351 0.000 0.736 387 G HN 2.108 nan 8.290 nan 0.000 0.513 388 G N -1.797 106.946 108.800 -0.095 0.000 2.770 388 G HA2 0.336 4.296 3.960 -0.000 0.000 0.686 388 G HA3 0.336 4.296 3.960 -0.000 0.000 0.686 388 G C -0.327 174.577 174.900 0.006 0.000 1.180 388 G CA 0.332 45.412 45.100 -0.034 0.000 0.767 388 G HN 1.403 nan 8.290 nan 0.000 0.646 389 R N 0.605 121.114 120.500 0.016 0.000 2.585 389 R HA 0.550 4.890 4.340 -0.000 0.000 0.275 389 R C 1.003 177.323 176.300 0.032 0.000 1.018 389 R CA 1.488 57.606 56.100 0.030 0.000 1.072 389 R CB 0.169 30.485 30.300 0.026 0.000 0.953 389 R HN 2.022 nan 8.270 nan 0.000 0.419 390 S N 2.098 117.822 115.700 0.040 0.000 2.660 390 S HA 0.434 4.904 4.470 -0.000 0.000 0.264 390 S C -2.019 172.605 174.600 0.040 0.000 1.131 390 S CA -1.137 57.078 58.200 0.025 0.000 0.846 390 S CB 0.583 63.792 63.200 0.015 0.000 1.151 390 S HN 0.313 nan 8.310 nan 0.000 0.486 391 L N 1.464 122.700 121.223 0.022 0.000 2.385 391 L HA 0.766 5.106 4.340 -0.000 0.000 0.273 391 L C -0.418 176.493 176.870 0.068 0.000 0.990 391 L CA -0.073 54.794 54.840 0.044 0.000 0.821 391 L CB 1.934 44.004 42.059 0.019 0.000 1.279 391 L HN 0.877 nan 8.230 nan 0.000 0.412 392 S N 2.161 117.947 115.700 0.144 0.000 2.462 392 S HA 0.588 5.058 4.470 -0.000 0.000 0.294 392 S C -0.476 174.276 174.600 0.254 0.000 1.144 392 S CA -0.495 57.882 58.200 0.294 0.000 1.088 392 S CB 1.506 64.911 63.200 0.340 0.000 1.009 392 S HN 0.287 nan 8.310 nan 0.000 0.484 393 V N 5.885 125.991 119.914 0.319 0.000 2.304 393 V HA 0.261 4.381 4.120 -0.000 0.000 0.262 393 V C 0.142 176.386 176.094 0.250 0.000 1.061 393 V CA -0.352 62.079 62.300 0.219 0.000 0.872 393 V CB -0.197 31.713 31.823 0.146 0.000 1.077 393 V HN 0.712 nan 8.190 nan 0.000 0.480 394 L N 2.820 124.122 121.223 0.132 0.000 2.475 394 L HA 0.235 4.574 4.340 -0.000 0.000 0.253 394 L C 1.939 178.838 176.870 0.048 0.000 1.198 394 L CA 0.251 55.119 54.840 0.046 0.000 0.814 394 L CB 0.371 42.428 42.059 -0.003 0.000 1.134 394 L HN 0.580 nan 8.230 nan 0.000 0.478 395 S N -0.107 115.595 115.700 0.003 0.000 2.383 395 S HA -0.165 4.304 4.470 -0.000 0.000 0.229 395 S C 1.849 176.459 174.600 0.015 0.000 1.030 395 S CA 1.717 59.925 58.200 0.013 0.000 1.002 395 S CB -0.168 63.023 63.200 -0.016 0.000 0.829 395 S HN 0.832 nan 8.310 nan 0.000 0.467 396 S N 0.373 116.075 115.700 0.004 0.000 2.522 396 S HA 0.164 4.634 4.470 -0.000 0.000 0.227 396 S C 0.789 175.399 174.600 0.018 0.000 0.986 396 S CA -0.082 58.120 58.200 0.004 0.000 0.929 396 S CB -0.229 62.965 63.200 -0.009 0.000 0.769 396 S HN 0.370 nan 8.310 nan 0.000 0.529 397 S N 1.639 117.361 115.700 0.037 0.000 2.603 397 S HA 0.493 4.963 4.470 -0.000 0.000 0.268 397 S C -0.040 174.597 174.600 0.061 0.000 1.317 397 S CA -0.499 57.734 58.200 0.056 0.000 1.012 397 S CB 1.132 64.381 63.200 0.080 0.000 0.926 397 S HN 0.387 nan 8.310 nan 0.000 0.539 398 T N 1.759 116.357 114.554 0.075 0.000 2.841 398 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 398 T C -0.510 174.271 174.700 0.134 0.000 1.000 398 T CA -0.414 61.735 62.100 0.081 0.000 0.977 398 T CB 0.543 69.439 68.868 0.046 0.000 0.979 398 T HN 0.431 nan 8.240 nan 0.000 0.446 399 I N 3.568 124.214 120.570 0.126 0.000 2.411 399 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 399 I C -0.732 175.472 176.117 0.146 0.000 1.012 399 I CA -0.644 60.742 61.300 0.144 0.000 1.119 399 I CB 1.380 39.448 38.000 0.113 0.000 1.261 399 I HN 0.441 nan 8.210 nan 0.000 0.448 400 I N 5.369 126.055 120.570 0.192 0.000 2.377 400 I HA 0.530 4.699 4.170 -0.000 0.000 0.293 400 I C 0.355 176.530 176.117 0.096 0.000 0.987 400 I CA -0.359 61.038 61.300 0.162 0.000 1.185 400 I CB 1.836 39.989 38.000 0.255 0.000 1.341 400 I HN 0.593 nan 8.210 nan 0.000 0.455 401 A N 5.153 128.009 122.820 0.061 0.000 2.274 401 A HA 0.437 4.757 4.320 -0.000 0.000 0.309 401 A C 0.262 177.852 177.584 0.010 0.000 1.226 401 A CA -0.457 51.592 52.037 0.019 0.000 0.853 401 A CB 0.172 19.168 19.000 -0.006 0.000 1.146 401 A HN 0.837 nan 8.150 nan 0.000 0.518 402 N N 0.801 119.495 118.700 -0.011 0.000 2.688 402 N HA -0.109 4.630 4.740 -0.000 0.000 0.258 402 N C -2.397 173.120 175.510 0.012 0.000 1.016 402 N CA 1.158 54.205 53.050 -0.005 0.000 0.747 402 N CB -1.387 37.106 38.487 0.010 0.000 0.895 402 N HN 0.647 nan 8.380 nan 0.000 0.543 403 P HA 0.125 nan 4.420 nan 0.000 0.274 403 P C -0.377 176.902 177.300 -0.035 0.000 1.231 403 P CA 0.032 63.150 63.100 0.030 0.000 0.790 403 P CB 0.932 32.678 31.700 0.076 0.000 0.951 404 D N 2.568 122.988 120.400 0.033 0.000 2.558 404 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 404 D C 0.127 176.410 176.300 -0.028 0.000 1.143 404 D CA 0.365 54.407 54.000 0.069 0.000 1.010 404 D CB -0.020 40.973 40.800 0.321 0.000 1.068 404 D HN 0.297 nan 8.370 nan 0.000 0.511 405 I N 1.051 121.371 120.570 -0.416 0.000 2.545 405 I HA 0.147 4.316 4.170 -0.000 0.000 0.292 405 I C -1.730 174.045 176.117 -0.571 0.000 1.040 405 I CA -2.680 58.447 61.300 -0.289 0.000 1.068 405 I CB 3.247 41.188 38.000 -0.099 0.000 1.251 405 I HN -0.174 nan 8.210 nan 0.000 0.424 406 P HA -0.175 nan 4.420 nan 0.000 0.217 406 P C 0.722 177.972 177.300 -0.083 0.000 1.148 406 P CA 1.393 64.444 63.100 -0.082 0.000 0.828 406 P CB 0.332 32.062 31.700 0.049 0.000 0.783 407 E N -0.537 119.608 120.200 -0.091 0.000 2.072 407 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 407 E C 2.174 178.678 176.600 -0.159 0.000 0.985 407 E CA 1.339 57.682 56.400 -0.096 0.000 0.801 407 E CB -0.941 28.714 29.700 -0.075 0.000 0.750 407 E HN 0.121 nan 8.360 nan 0.000 0.452 408 A N 0.380 123.054 122.820 -0.244 0.000 1.908 408 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 408 A C 1.976 179.520 177.584 -0.066 0.000 1.181 408 A CA 1.451 53.358 52.037 -0.216 0.000 0.627 408 A CB -1.038 17.796 19.000 -0.276 0.000 0.818 408 A HN 0.381 nan 8.150 nan 0.000 0.445 409 Y N -0.491 119.799 120.300 -0.016 0.000 2.145 409 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 409 Y C 2.565 178.482 175.900 0.028 0.000 1.145 409 Y CA 1.489 59.587 58.100 -0.003 0.000 1.148 409 Y CB -0.196 38.242 38.460 -0.036 0.000 0.981 409 Y HN 0.294 nan 8.280 nan 0.000 0.507 410 K N 0.850 121.350 120.400 0.167 0.000 2.074 410 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 410 K C 1.859 178.549 176.600 0.150 0.000 1.048 410 K CA 1.354 57.714 56.287 0.122 0.000 0.926 410 K CB -0.332 32.193 32.500 0.042 0.000 0.713 410 K HN 0.279 nan 8.250 nan 0.000 0.444 411 L N 0.234 121.517 121.223 0.100 0.000 1.961 411 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 411 L C 2.786 179.857 176.870 0.334 0.000 1.072 411 L CA 1.777 56.709 54.840 0.154 0.000 0.749 411 L CB -0.533 41.543 42.059 0.029 0.000 0.889 411 L HN 0.274 nan 8.230 nan 0.000 0.432 412 R N 0.240 120.877 120.500 0.229 0.000 2.094 412 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 412 R C 2.150 178.613 176.300 0.272 0.000 1.137 412 R CA 1.953 58.191 56.100 0.229 0.000 0.943 412 R CB -1.007 29.396 30.300 0.172 0.000 0.850 412 R HN 0.344 nan 8.270 nan 0.000 0.433 413 G N -0.011 108.931 108.800 0.236 0.000 2.446 413 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 413 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 413 G C 1.288 176.332 174.900 0.241 0.000 1.168 413 G CA 0.767 45.983 45.100 0.193 0.000 0.771 413 G HN 0.703 nan 8.290 nan 0.000 0.551 414 W N 0.331 121.682 121.300 0.084 0.000 2.425 414 W HA 0.108 4.768 4.660 -0.000 0.000 0.277 414 W C 1.967 178.532 176.519 0.076 0.000 1.231 414 W CA 0.809 58.192 57.345 0.063 0.000 1.248 414 W CB -0.218 29.276 29.460 0.057 0.000 1.117 414 W HN 0.094 nan 8.180 nan 0.000 0.568 415 F N 2.044 122.061 119.950 0.112 0.000 2.031 415 F HA -0.213 4.314 4.527 -0.000 0.000 0.295 415 F C 2.182 177.826 175.800 -0.260 0.000 1.133 415 F CA 2.639 60.513 58.000 -0.209 0.000 1.188 415 F CB -0.896 38.125 39.000 0.034 0.000 0.974 415 F HN -0.227 nan 8.300 nan 0.000 0.473 416 D N 0.446 120.874 120.400 0.047 0.000 2.157 416 D HA -0.283 4.357 4.640 -0.000 0.000 0.191 416 D C 2.266 178.459 176.300 -0.179 0.000 1.004 416 D CA 1.855 55.831 54.000 -0.041 0.000 0.854 416 D CB -0.957 39.859 40.800 0.026 0.000 0.936 416 D HN 0.378 nan 8.370 nan 0.000 0.446 417 A N 0.331 123.039 122.820 -0.188 0.000 1.835 417 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 417 A C 1.198 178.572 177.584 -0.350 0.000 1.199 417 A CA 1.304 53.216 52.037 -0.208 0.000 0.615 417 A CB -0.205 18.717 19.000 -0.131 0.000 0.838 417 A HN 0.254 nan 8.150 nan 0.000 0.444 418 E N -1.087 118.742 120.200 -0.619 0.000 4.052 418 E HA 0.336 4.686 4.350 -0.000 0.000 0.219 418 E C 0.183 176.109 176.600 -1.124 0.000 1.166 418 E CA 0.097 56.064 56.400 -0.722 0.000 1.338 418 E CB 0.623 29.978 29.700 -0.576 0.000 1.212 418 E HN 0.438 nan 8.360 nan 0.000 0.432 419 G N 0.496 108.610 108.800 -1.142 0.000 3.523 419 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.270 419 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.270 419 G C 0.759 174.999 174.900 -1.100 0.000 1.134 419 G CA -0.080 43.979 45.100 -1.736 0.000 0.825 419 G HN 0.149 nan 8.290 nan 0.000 0.534 420 Q N 0.254 119.682 119.800 -0.620 0.000 2.222 420 Q HA 0.355 4.695 4.340 -0.000 0.000 0.206 420 Q C 0.911 176.767 176.000 -0.240 0.000 0.877 420 Q CA -0.466 55.134 55.803 -0.338 0.000 0.958 420 Q CB 0.909 29.502 28.738 -0.243 0.000 1.075 420 Q HN 0.398 nan 8.270 nan 0.000 0.483 421 A N 0.477 123.128 122.820 -0.281 0.000 2.440 421 A HA 0.164 4.484 4.320 -0.000 0.000 0.251 421 A C 0.689 178.249 177.584 -0.040 0.000 1.089 421 A CA -0.292 51.671 52.037 -0.122 0.000 0.779 421 A CB 0.358 19.321 19.000 -0.062 0.000 1.022 421 A HN 0.239 nan 8.150 nan 0.000 0.492 422 L N 1.732 122.950 121.223 -0.009 0.000 1.925 422 L HA 0.057 4.396 4.340 -0.000 0.000 0.215 422 L C 1.079 177.975 176.870 0.042 0.000 1.082 422 L CA 2.444 57.290 54.840 0.009 0.000 0.764 422 L CB -0.904 41.156 42.059 0.002 0.000 0.887 422 L HN 0.963 nan 8.230 nan 0.000 0.432 423 D N -4.087 116.344 120.400 0.052 0.000 3.035 423 D HA 0.390 5.030 4.640 -0.000 0.000 0.341 423 D C -0.538 175.796 176.300 0.056 0.000 1.425 423 D CA 0.037 54.077 54.000 0.066 0.000 0.767 423 D CB 0.727 41.552 40.800 0.041 0.000 1.360 423 D HN 0.288 nan 8.370 nan 0.000 0.469 424 G N 0.159 108.990 108.800 0.052 0.000 1.930 424 G HA2 0.500 4.460 3.960 -0.000 0.000 0.286 424 G HA3 0.500 4.460 3.960 -0.000 0.000 0.286 424 G C -0.220 174.707 174.900 0.046 0.000 2.113 424 G CA -0.215 44.911 45.100 0.043 0.000 0.875 424 G HN 0.503 nan 8.290 nan 0.000 0.543 425 V N 1.538 121.474 119.914 0.038 0.000 3.996 425 V HA 0.590 4.709 4.120 -0.000 0.000 0.296 425 V C 1.554 177.673 176.094 0.042 0.000 1.074 425 V CA 0.911 63.239 62.300 0.047 0.000 1.132 425 V CB 0.535 32.379 31.823 0.035 0.000 1.161 425 V HN 1.862 nan 8.190 nan 0.000 0.475 426 S N 0.000 115.725 115.700 0.042 0.000 2.498 426 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 426 S CA 0.000 58.219 58.200 0.032 0.000 1.107 426 S CB 0.000 63.214 63.200 0.024 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517