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 3g9e_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.600 176.600 0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 0.001 0.000 0.976 207 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 S N 1.028 116.726 115.700 -0.003 0.000 2.400 208 S HA -0.200 4.266 4.470 -0.007 0.000 0.232 208 S C 1.775 176.375 174.600 -0.000 0.000 1.025 208 S CA 1.414 59.611 58.200 -0.005 0.000 0.993 208 S CB -0.079 63.115 63.200 -0.011 0.000 0.808 208 S HN 0.537 nan 8.310 nan 0.000 0.478 209 A N 2.275 125.096 122.820 0.002 0.000 1.933 209 A HA -0.113 4.202 4.320 -0.007 0.000 0.218 209 A C 1.994 179.585 177.584 0.011 0.000 1.175 209 A CA 1.669 53.709 52.037 0.005 0.000 0.628 209 A CB -0.841 18.162 19.000 0.004 0.000 0.814 209 A HN 0.522 nan 8.150 nan 0.000 0.444 210 D N 0.098 120.505 120.400 0.011 0.000 2.117 210 D HA -0.097 4.539 4.640 -0.007 0.000 0.198 210 D C 1.927 178.242 176.300 0.024 0.000 0.982 210 D CA 0.992 55.001 54.000 0.015 0.000 0.828 210 D CB -0.331 40.475 40.800 0.011 0.000 0.967 210 D HN 0.459 nan 8.370 nan 0.000 0.464 211 L N 0.515 121.750 121.223 0.021 0.000 2.131 211 L HA -0.120 4.216 4.340 -0.007 0.000 0.210 211 L C 2.427 179.319 176.870 0.036 0.000 1.092 211 L CA 0.786 55.643 54.840 0.028 0.000 0.759 211 L CB -0.159 41.908 42.059 0.013 0.000 0.903 211 L HN -0.086 nan 8.230 nan 0.000 0.435 212 R N 0.152 120.668 120.500 0.026 0.000 2.090 212 R HA 0.013 4.349 4.340 -0.007 0.000 0.228 212 R C 2.305 178.635 176.300 0.050 0.000 1.110 212 R CA 1.290 57.407 56.100 0.028 0.000 0.973 212 R CB -0.972 29.336 30.300 0.012 0.000 0.869 212 R HN 0.306 nan 8.270 nan 0.000 0.440 213 A N 1.320 124.170 122.820 0.050 0.000 1.930 213 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 213 A C 2.151 179.800 177.584 0.108 0.000 1.175 213 A CA 0.998 53.076 52.037 0.069 0.000 0.627 213 A CB -0.482 18.545 19.000 0.045 0.000 0.815 213 A HN 0.199 nan 8.150 nan 0.000 0.443 214 L N -0.013 121.268 121.223 0.096 0.000 2.017 214 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 214 L C 2.663 179.635 176.870 0.171 0.000 1.073 214 L CA 2.274 57.194 54.840 0.134 0.000 0.745 214 L CB -1.057 41.061 42.059 0.098 0.000 0.894 214 L HN 0.349 nan 8.230 nan 0.000 0.432 215 A N -0.606 122.291 122.820 0.128 0.000 1.873 215 A HA -0.257 4.059 4.320 -0.007 0.000 0.218 215 A C 2.417 180.100 177.584 0.166 0.000 1.193 215 A CA 2.053 54.168 52.037 0.130 0.000 0.629 215 A CB -0.704 18.343 19.000 0.078 0.000 0.826 215 A HN 0.408 nan 8.150 nan 0.000 0.447 216 K N -0.853 119.639 120.400 0.152 0.000 2.032 216 K HA -0.221 4.095 4.320 -0.007 0.000 0.209 216 K C 1.983 178.720 176.600 0.228 0.000 1.048 216 K CA 2.182 58.581 56.287 0.187 0.000 0.927 216 K CB -0.612 31.970 32.500 0.138 0.000 0.712 216 K HN 0.768 nan 8.250 nan 0.000 0.441 217 H N 0.692 119.840 119.070 0.129 0.000 2.353 217 H HA -0.019 4.533 4.556 -0.007 0.000 0.300 217 H C 2.073 177.486 175.328 0.141 0.000 1.090 217 H CA 1.832 57.946 56.048 0.109 0.000 1.327 217 H CB -0.222 29.582 29.762 0.070 0.000 1.383 217 H HN 0.076 nan 8.280 nan 0.000 0.508 218 L N -0.836 120.424 121.223 0.061 0.000 2.046 218 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 218 L C 2.287 179.300 176.870 0.239 0.000 1.077 218 L CA 1.637 56.556 54.840 0.130 0.000 0.747 218 L CB -0.644 41.567 42.059 0.253 0.000 0.896 218 L HN 0.356 nan 8.230 nan 0.000 0.432 219 Y N 1.089 121.452 120.300 0.105 0.000 2.181 219 Y HA -0.272 4.274 4.550 -0.007 0.000 0.288 219 Y C 2.288 178.272 175.900 0.139 0.000 1.146 219 Y CA 1.688 59.837 58.100 0.081 0.000 1.164 219 Y CB -0.259 38.211 38.460 0.016 0.000 0.982 219 Y HN 0.212 nan 8.280 nan 0.000 0.515 220 D N -0.626 119.736 120.400 -0.064 0.000 2.144 220 D HA -0.150 4.486 4.640 -0.007 0.000 0.199 220 D C 2.310 178.538 176.300 -0.120 0.000 0.984 220 D CA 1.635 55.558 54.000 -0.129 0.000 0.834 220 D CB -0.247 40.554 40.800 0.002 0.000 0.955 220 D HN 0.350 nan 8.370 nan 0.000 0.465 221 S N -0.165 115.476 115.700 -0.098 0.000 2.383 221 S HA -0.168 4.298 4.470 -0.007 0.000 0.227 221 S C 1.820 176.516 174.600 0.159 0.000 1.026 221 S CA 0.498 58.674 58.200 -0.039 0.000 0.981 221 S CB -0.356 62.744 63.200 -0.168 0.000 0.818 221 S HN 0.390 nan 8.310 nan 0.000 0.472 222 Y N 2.191 122.556 120.300 0.108 0.000 2.145 222 Y HA -0.118 4.429 4.550 -0.006 0.000 0.286 222 Y C 1.955 177.847 175.900 -0.013 0.000 1.145 222 Y CA 1.316 59.455 58.100 0.065 0.000 1.148 222 Y CB -0.212 38.235 38.460 -0.022 0.000 0.981 222 Y HN 0.107 nan 8.280 nan 0.000 0.507 223 I N 0.857 121.434 120.570 0.012 0.000 2.361 223 I HA -0.269 3.897 4.170 -0.007 0.000 0.251 223 I C 1.913 177.972 176.117 -0.097 0.000 1.133 223 I CA 1.604 62.860 61.300 -0.073 0.000 1.413 223 I CB -1.069 36.809 38.000 -0.203 0.000 1.073 223 I HN 0.345 nan 8.210 nan 0.000 0.424 224 K N 0.079 120.411 120.400 -0.114 0.000 2.296 224 K HA 0.019 4.335 4.320 -0.007 0.000 0.200 224 K C 2.091 178.568 176.600 -0.205 0.000 1.048 224 K CA 0.871 57.083 56.287 -0.124 0.000 0.966 224 K CB 0.088 32.529 32.500 -0.097 0.000 0.754 224 K HN 0.140 nan 8.250 nan 0.000 0.466 225 S N 0.094 115.579 115.700 -0.357 0.000 2.483 225 S HA 0.141 4.606 4.470 -0.007 0.000 0.221 225 S C -0.049 174.067 174.600 -0.807 0.000 1.030 225 S CA 0.226 58.032 58.200 -0.655 0.000 0.925 225 S CB 0.221 62.828 63.200 -0.988 0.000 0.795 225 S HN 0.071 nan 8.310 nan 0.000 0.511 226 F N 1.526 121.303 119.950 -0.288 0.000 2.359 226 F HA 0.429 4.952 4.527 -0.007 0.000 0.369 226 F C -2.085 173.586 175.800 -0.215 0.000 1.084 226 F CA -2.544 55.265 58.000 -0.317 0.000 1.096 226 F CB 0.855 39.507 39.000 -0.580 0.000 1.335 226 F HN -0.093 nan 8.300 nan 0.000 0.457 227 P HA -0.187 nan 4.420 nan 0.000 0.216 227 P C 0.152 177.463 177.300 0.019 0.000 1.150 227 P CA 1.081 64.179 63.100 -0.004 0.000 0.843 227 P CB 0.338 32.032 31.700 -0.011 0.000 0.787 228 L N 0.418 121.656 121.223 0.025 0.000 2.264 228 L HA 0.324 4.660 4.340 -0.007 0.000 0.287 228 L C 0.262 177.145 176.870 0.022 0.000 1.039 228 L CA -0.474 54.383 54.840 0.028 0.000 0.829 228 L CB 0.141 42.215 42.059 0.026 0.000 1.211 228 L HN -0.090 nan 8.230 nan 0.000 0.427 229 T N 0.484 115.074 114.554 0.060 0.000 2.862 229 T HA 0.267 4.613 4.350 -0.007 0.000 0.276 229 T C 1.009 175.776 174.700 0.110 0.000 0.974 229 T CA -0.357 61.811 62.100 0.113 0.000 0.966 229 T CB 1.085 70.078 68.868 0.208 0.000 1.072 229 T HN 0.651 nan 8.240 nan 0.000 0.538 230 K N 0.161 120.650 120.400 0.149 0.000 2.057 230 K HA -0.052 4.264 4.320 -0.007 0.000 0.206 230 K C 2.422 179.078 176.600 0.093 0.000 1.050 230 K CA 1.167 57.519 56.287 0.109 0.000 0.935 230 K CB -0.853 31.712 32.500 0.109 0.000 0.715 230 K HN 0.699 nan 8.250 nan 0.000 0.439 231 A N 1.620 124.504 122.820 0.107 0.000 1.883 231 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 231 A C 2.042 179.669 177.584 0.070 0.000 1.186 231 A CA 2.096 54.183 52.037 0.082 0.000 0.624 231 A CB -0.544 18.512 19.000 0.094 0.000 0.822 231 A HN 0.319 nan 8.150 nan 0.000 0.444 232 K N 0.174 120.621 120.400 0.078 0.000 2.097 232 K HA 0.054 4.370 4.320 -0.007 0.000 0.205 232 K C 1.922 178.558 176.600 0.060 0.000 1.050 232 K CA 1.634 57.959 56.287 0.064 0.000 0.938 232 K CB -0.575 31.963 32.500 0.064 0.000 0.718 232 K HN 0.328 nan 8.250 nan 0.000 0.442 233 A N 0.821 123.681 122.820 0.067 0.000 1.873 233 A HA -0.096 4.220 4.320 -0.007 0.000 0.215 233 A C 1.961 179.584 177.584 0.065 0.000 1.186 233 A CA 1.248 53.329 52.037 0.072 0.000 0.616 233 A CB -0.413 18.634 19.000 0.079 0.000 0.823 233 A HN 0.190 nan 8.150 nan 0.000 0.442 234 R N 0.159 120.694 120.500 0.057 0.000 2.120 234 R HA 0.001 4.336 4.340 -0.007 0.000 0.234 234 R C 2.263 178.580 176.300 0.029 0.000 1.123 234 R CA 1.336 57.462 56.100 0.043 0.000 0.975 234 R CB -1.593 28.728 30.300 0.035 0.000 0.866 234 R HN 0.527 nan 8.270 nan 0.000 0.446 235 A N 1.028 123.867 122.820 0.031 0.000 1.902 235 A HA -0.093 4.223 4.320 -0.007 0.000 0.217 235 A C 2.335 179.928 177.584 0.015 0.000 1.181 235 A CA 1.222 53.272 52.037 0.022 0.000 0.623 235 A CB -0.487 18.529 19.000 0.028 0.000 0.818 235 A HN 0.199 nan 8.150 nan 0.000 0.443 236 I N -0.398 120.187 120.570 0.024 0.000 2.202 236 I HA -0.238 3.928 4.170 -0.007 0.000 0.242 236 I C 2.303 178.412 176.117 -0.012 0.000 1.091 236 I CA 1.097 62.407 61.300 0.018 0.000 1.368 236 I CB -0.278 37.748 38.000 0.044 0.000 1.058 236 I HN 0.278 nan 8.210 nan 0.000 0.410 237 L N 0.208 121.428 121.223 -0.004 0.000 2.191 237 L HA -0.170 4.166 4.340 -0.007 0.000 0.212 237 L C 2.336 179.159 176.870 -0.078 0.000 1.103 237 L CA 1.739 56.546 54.840 -0.055 0.000 0.769 237 L CB -0.776 41.292 42.059 0.015 0.000 0.908 237 L HN 0.440 nan 8.230 nan 0.000 0.438 238 T N -4.211 110.320 114.554 -0.039 0.000 3.086 238 T HA 0.258 4.604 4.350 -0.007 0.000 0.250 238 T C 1.358 176.035 174.700 -0.039 0.000 1.074 238 T CA 0.303 62.381 62.100 -0.038 0.000 0.988 238 T CB 0.503 69.361 68.868 -0.017 0.000 0.988 238 T HN 0.407 nan 8.240 nan 0.000 0.530 239 G N 3.165 111.940 108.800 -0.041 0.000 2.179 239 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.257 239 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.257 239 G C 0.356 175.246 174.900 -0.017 0.000 1.010 239 G CA 0.493 45.574 45.100 -0.033 0.000 0.736 239 G HN 0.853 nan 8.290 nan 0.000 0.513 240 K N -0.232 120.163 120.400 -0.009 0.000 2.684 240 K HA 0.410 4.726 4.320 -0.007 0.000 0.215 240 K C 0.367 176.970 176.600 0.004 0.000 1.073 240 K CA 0.194 56.479 56.287 -0.002 0.000 1.197 240 K CB 0.527 33.027 32.500 -0.001 0.000 0.955 240 K HN 0.199 nan 8.250 nan 0.000 0.473 241 T N 0.082 114.639 114.554 0.005 0.000 2.950 241 T HA 0.262 4.608 4.350 -0.007 0.000 0.288 241 T C 0.422 175.128 174.700 0.010 0.000 1.035 241 T CA -0.388 61.719 62.100 0.011 0.000 1.028 241 T CB 1.552 70.429 68.868 0.016 0.000 1.109 241 T HN 0.312 nan 8.240 nan 0.000 0.514 242 T N 2.062 116.624 114.554 0.013 0.000 5.610 242 T HA 0.012 4.358 4.350 -0.007 0.000 0.419 242 T C 0.066 174.774 174.700 0.013 0.000 0.955 242 T CA 0.279 62.387 62.100 0.012 0.000 0.885 242 T CB -0.482 68.395 68.868 0.014 0.000 1.306 242 T HN 0.837 nan 8.240 nan 0.000 0.393 243 D N 2.151 122.559 120.400 0.014 0.000 2.489 243 D HA 0.187 4.823 4.640 -0.007 0.000 0.237 243 D C -0.290 176.022 176.300 0.021 0.000 1.212 243 D CA -0.462 53.547 54.000 0.016 0.000 1.058 243 D CB -1.057 39.752 40.800 0.015 0.000 1.098 243 D HN 0.750 nan 8.370 nan 0.000 0.509 244 K N -0.465 119.948 120.400 0.022 0.000 2.335 244 K HA 0.184 4.500 4.320 -0.007 0.000 0.341 244 K C -1.248 175.371 176.600 0.031 0.000 1.578 244 K CA -0.643 55.662 56.287 0.030 0.000 1.032 244 K CB -0.665 31.855 32.500 0.033 0.000 1.422 244 K HN 0.186 nan 8.250 nan 0.000 0.478 245 S N 2.085 117.804 115.700 0.031 0.000 2.462 245 S HA 0.606 5.072 4.470 -0.007 0.000 0.294 245 S C -1.527 173.106 174.600 0.054 0.000 1.144 245 S CA -0.982 57.232 58.200 0.022 0.000 1.088 245 S CB 0.763 63.965 63.200 0.002 0.000 1.009 245 S HN 0.506 nan 8.310 nan 0.000 0.484 246 P HA 0.199 nan 4.420 nan 0.000 0.271 246 P C -0.681 176.715 177.300 0.160 0.000 1.218 246 P CA -0.470 62.710 63.100 0.133 0.000 0.780 246 P CB 0.299 32.092 31.700 0.155 0.000 0.901 247 F N 2.811 122.813 119.950 0.086 0.000 2.538 247 F HA 0.120 4.646 4.527 -0.003 0.000 0.371 247 F C -0.038 175.842 175.800 0.133 0.000 1.087 247 F CA 0.060 58.109 58.000 0.082 0.000 1.250 247 F CB 0.586 39.617 39.000 0.052 0.000 1.110 247 F HN 0.024 nan 8.300 nan 0.000 0.570 248 V N 7.799 127.500 119.914 -0.356 0.000 2.350 248 V HA 0.223 4.339 4.120 -0.007 0.000 0.276 248 V C 0.099 176.141 176.094 -0.087 0.000 1.028 248 V CA -0.741 61.543 62.300 -0.026 0.000 0.860 248 V CB 0.962 32.826 31.823 0.069 0.000 0.990 248 V HN 0.422 nan 8.190 nan 0.000 0.453 249 I N 7.236 127.861 120.570 0.090 0.000 2.304 249 I HA 0.272 4.438 4.170 -0.007 0.000 0.291 249 I C 0.226 176.265 176.117 -0.130 0.000 1.018 249 I CA -0.023 61.246 61.300 -0.051 0.000 1.260 249 I CB 0.819 38.883 38.000 0.107 0.000 1.390 249 I HN 0.884 nan 8.210 nan 0.000 0.475 250 Y N 4.050 124.158 120.300 -0.321 0.000 2.610 250 Y HA 0.386 4.933 4.550 -0.006 0.000 0.254 250 Y C -0.141 175.316 175.900 -0.739 0.000 1.110 250 Y CA -0.941 56.932 58.100 -0.377 0.000 1.238 250 Y CB 0.238 38.617 38.460 -0.135 0.000 1.322 250 Y HN 0.519 nan 8.280 nan 0.000 0.547 251 D N -0.962 118.714 120.400 -1.205 0.000 2.768 251 D HA 0.146 4.782 4.640 -0.007 0.000 0.327 251 D C 0.601 176.478 176.300 -0.706 0.000 1.302 251 D CA -0.602 52.919 54.000 -0.797 0.000 0.897 251 D CB 0.596 41.264 40.800 -0.221 0.000 1.420 251 D HN 0.058 nan 8.370 nan 0.000 0.494 252 M N 0.069 119.555 119.600 -0.190 0.000 2.065 252 M HA -0.153 4.322 4.480 -0.007 0.000 0.259 252 M C 1.923 178.167 176.300 -0.093 0.000 1.069 252 M CA 2.131 57.419 55.300 -0.022 0.000 1.110 252 M CB -0.850 31.780 32.600 0.050 0.000 1.328 252 M HN 0.484 nan 8.290 nan 0.000 0.405 253 N N 0.399 119.027 118.700 -0.119 0.000 2.025 253 N HA -0.140 4.596 4.740 -0.007 0.000 0.194 253 N C 1.562 176.985 175.510 -0.145 0.000 1.044 253 N CA 2.321 55.312 53.050 -0.099 0.000 0.851 253 N CB -0.234 38.212 38.487 -0.069 0.000 1.036 253 N HN 0.132 nan 8.380 nan 0.000 0.422 254 S N 0.130 115.626 115.700 -0.340 0.000 2.378 254 S HA -0.204 4.262 4.470 -0.007 0.000 0.229 254 S C 1.784 176.351 174.600 -0.054 0.000 1.052 254 S CA 1.427 59.433 58.200 -0.324 0.000 1.084 254 S CB -0.768 61.879 63.200 -0.923 0.000 0.950 254 S HN 0.439 nan 8.310 nan 0.000 0.440 255 L N 1.649 122.775 121.223 -0.161 0.000 1.971 255 L HA -0.147 4.189 4.340 -0.007 0.000 0.215 255 L C 2.217 179.084 176.870 -0.006 0.000 1.072 255 L CA 1.983 56.815 54.840 -0.013 0.000 0.758 255 L CB -0.710 41.390 42.059 0.068 0.000 0.889 255 L HN 0.341 nan 8.230 nan 0.000 0.433 256 M N -1.791 117.796 119.600 -0.022 0.000 2.108 256 M HA -0.274 4.202 4.480 -0.007 0.000 0.261 256 M C 2.210 178.468 176.300 -0.071 0.000 1.066 256 M CA 1.734 57.015 55.300 -0.031 0.000 1.107 256 M CB -0.455 32.133 32.600 -0.020 0.000 1.356 256 M HN 0.337 nan 8.290 nan 0.000 0.406 257 M N -0.037 119.523 119.600 -0.068 0.000 2.108 257 M HA -0.113 4.363 4.480 -0.007 0.000 0.261 257 M C 2.397 178.427 176.300 -0.450 0.000 1.066 257 M CA 1.843 57.047 55.300 -0.160 0.000 1.107 257 M CB -1.853 30.792 32.600 0.075 0.000 1.356 257 M HN 0.436 nan 8.290 nan 0.000 0.406 258 G N -0.254 108.296 108.800 -0.416 0.000 2.442 258 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.219 258 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.219 258 G C 1.352 176.092 174.900 -0.267 0.000 1.141 258 G CA 0.971 45.798 45.100 -0.455 0.000 0.763 258 G HN 0.382 nan 8.290 nan 0.000 0.554 259 E N 0.861 120.966 120.200 -0.158 0.000 2.169 259 E HA -0.133 4.213 4.350 -0.007 0.000 0.202 259 E C 2.133 178.658 176.600 -0.125 0.000 1.016 259 E CA 1.531 57.866 56.400 -0.108 0.000 0.817 259 E CB -0.070 29.587 29.700 -0.072 0.000 0.736 259 E HN 0.529 nan 8.360 nan 0.000 0.462 260 D N -0.381 119.919 120.400 -0.166 0.000 2.120 260 D HA -0.052 4.584 4.640 -0.007 0.000 0.202 260 D C 1.095 177.298 176.300 -0.162 0.000 0.972 260 D CA 0.674 54.586 54.000 -0.146 0.000 0.837 260 D CB 0.142 40.854 40.800 -0.146 0.000 0.989 260 D HN 0.089 nan 8.370 nan 0.000 0.469 276 E N 1.652 121.853 120.200 0.001 0.000 2.292 276 E HA 0.285 4.630 4.350 -0.007 0.000 0.258 276 E C 0.908 177.498 176.600 -0.016 0.000 1.115 276 E CA -0.613 55.787 56.400 -0.000 0.000 0.929 276 E CB 1.234 30.933 29.700 -0.002 0.000 1.161 276 E HN 0.174 nan 8.360 nan 0.000 0.453 277 V N 1.231 121.147 119.914 0.004 0.000 2.220 277 V HA -0.392 3.724 4.120 -0.007 0.000 0.250 277 V C 2.449 178.498 176.094 -0.076 0.000 1.056 277 V CA 3.057 65.364 62.300 0.011 0.000 1.016 277 V CB -1.235 30.628 31.823 0.066 0.000 0.639 277 V HN 0.892 nan 8.190 nan 0.000 0.446 278 A N -0.187 122.540 122.820 -0.155 0.000 1.908 278 A HA -0.188 4.128 4.320 -0.007 0.000 0.218 278 A C 2.109 179.362 177.584 -0.552 0.000 1.181 278 A CA 2.092 53.925 52.037 -0.341 0.000 0.627 278 A CB -0.530 18.256 19.000 -0.356 0.000 0.818 278 A HN 0.477 nan 8.150 nan 0.000 0.445 279 I N -0.720 119.580 120.570 -0.451 0.000 2.252 279 I HA -0.172 3.993 4.170 -0.007 0.000 0.245 279 I C 2.536 178.614 176.117 -0.064 0.000 1.102 279 I CA 1.475 62.587 61.300 -0.314 0.000 1.385 279 I CB -1.380 36.536 38.000 -0.140 0.000 1.064 279 I HN 0.317 nan 8.210 nan 0.000 0.414 280 R N 0.568 121.046 120.500 -0.036 0.000 2.096 280 R HA -0.071 4.264 4.340 -0.007 0.000 0.235 280 R C 2.371 178.701 176.300 0.050 0.000 1.127 280 R CA 1.223 57.343 56.100 0.033 0.000 0.968 280 R CB -0.204 30.117 30.300 0.035 0.000 0.861 280 R HN 0.305 nan 8.270 nan 0.000 0.440 281 I N -0.472 120.110 120.570 0.020 0.000 2.353 281 I HA -0.241 3.925 4.170 -0.007 0.000 0.248 281 I C 1.916 178.073 176.117 0.066 0.000 1.119 281 I CA 0.777 62.102 61.300 0.042 0.000 1.417 281 I CB -0.168 37.839 38.000 0.012 0.000 1.078 281 I HN 0.107 nan 8.210 nan 0.000 0.421 282 F N 2.296 122.180 119.950 -0.111 0.000 2.069 282 F HA -0.323 4.200 4.527 -0.007 0.000 0.298 282 F C 2.709 178.498 175.800 -0.019 0.000 1.113 282 F CA 2.206 60.168 58.000 -0.065 0.000 1.214 282 F CB -0.511 38.416 39.000 -0.123 0.000 0.978 282 F HN 0.169 nan 8.300 nan 0.000 0.474 283 Q N -0.713 119.105 119.800 0.031 0.000 2.224 283 Q HA -0.015 4.320 4.340 -0.007 0.000 0.203 283 Q C 2.308 178.339 176.000 0.051 0.000 0.970 283 Q CA 1.267 57.044 55.803 -0.044 0.000 0.865 283 Q CB -1.173 27.630 28.738 0.109 0.000 0.922 283 Q HN 0.447 nan 8.270 nan 0.000 0.445 284 G N 0.922 109.782 108.800 0.100 0.000 2.422 284 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.218 284 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.218 284 G C 1.358 176.288 174.900 0.050 0.000 1.146 284 G CA 0.855 46.041 45.100 0.143 0.000 0.769 284 G HN 0.481 nan 8.290 nan 0.000 0.547 285 C N 0.082 119.341 119.300 -0.068 0.000 2.432 285 C HA 0.018 4.474 4.460 -0.007 0.000 0.280 285 C C 2.892 177.769 174.990 -0.190 0.000 1.353 285 C CA 0.693 59.637 59.018 -0.124 0.000 1.766 285 C CB -0.761 26.876 27.740 -0.171 0.000 1.924 285 C HN 0.514 nan 8.230 nan 0.000 0.509 286 Q N -0.365 119.257 119.800 -0.296 0.000 2.049 286 Q HA -0.105 4.231 4.340 -0.007 0.000 0.198 286 Q C 1.964 177.776 176.000 -0.314 0.000 0.971 286 Q CA 1.474 57.063 55.803 -0.356 0.000 0.833 286 Q CB -0.255 28.198 28.738 -0.475 0.000 0.896 286 Q HN 0.650 nan 8.270 nan 0.000 0.434 287 F N 0.690 120.562 119.950 -0.131 0.000 2.134 287 F HA -0.189 4.336 4.527 -0.003 0.000 0.299 287 F C 2.523 178.245 175.800 -0.130 0.000 1.097 287 F CA 1.161 59.090 58.000 -0.118 0.000 1.264 287 F CB -0.235 38.731 39.000 -0.056 0.000 1.001 287 F HN -0.007 nan 8.300 nan 0.000 0.479 288 R N 0.387 120.925 120.500 0.063 0.000 2.083 288 R HA -0.153 4.183 4.340 -0.007 0.000 0.237 288 R C 2.412 178.665 176.300 -0.078 0.000 1.137 288 R CA 1.896 57.994 56.100 -0.004 0.000 0.951 288 R CB -1.245 29.046 30.300 -0.015 0.000 0.851 288 R HN 0.176 nan 8.270 nan 0.000 0.434 289 S N -0.584 115.039 115.700 -0.129 0.000 2.356 289 S HA -0.113 4.353 4.470 -0.007 0.000 0.223 289 S C 1.972 176.433 174.600 -0.230 0.000 1.032 289 S CA 1.459 59.544 58.200 -0.192 0.000 1.005 289 S CB -0.632 62.468 63.200 -0.167 0.000 0.867 289 S HN 0.329 nan 8.310 nan 0.000 0.449 290 V N 1.010 120.767 119.914 -0.263 0.000 2.407 290 V HA -0.110 4.006 4.120 -0.007 0.000 0.248 290 V C 2.144 178.130 176.094 -0.181 0.000 1.055 290 V CA 2.653 64.766 62.300 -0.310 0.000 1.049 290 V CB -0.855 30.613 31.823 -0.592 0.000 0.662 290 V HN 0.689 nan 8.190 nan 0.000 0.455 291 E N 0.311 120.444 120.200 -0.112 0.000 2.051 291 E HA -0.188 4.157 4.350 -0.007 0.000 0.192 291 E C 2.231 178.784 176.600 -0.080 0.000 0.991 291 E CA 1.568 57.928 56.400 -0.066 0.000 0.799 291 E CB -0.477 29.207 29.700 -0.027 0.000 0.748 291 E HN 0.737 nan 8.360 nan 0.000 0.449 292 A N 0.496 123.256 122.820 -0.100 0.000 1.940 292 A HA -0.159 4.156 4.320 -0.007 0.000 0.219 292 A C 2.410 179.928 177.584 -0.110 0.000 1.176 292 A CA 1.524 53.506 52.037 -0.093 0.000 0.631 292 A CB -0.717 18.193 19.000 -0.149 0.000 0.814 292 A HN 0.244 nan 8.150 nan 0.000 0.446 293 V N -0.011 119.800 119.914 -0.172 0.000 2.332 293 V HA -0.345 3.770 4.120 -0.007 0.000 0.248 293 V C 2.647 178.672 176.094 -0.114 0.000 1.055 293 V CA 2.374 64.570 62.300 -0.174 0.000 1.038 293 V CB -0.920 30.779 31.823 -0.207 0.000 0.651 293 V HN 0.687 nan 8.190 nan 0.000 0.450 294 Q N -0.407 119.333 119.800 -0.101 0.000 2.079 294 Q HA -0.216 4.120 4.340 -0.007 0.000 0.200 294 Q C 2.250 178.187 176.000 -0.104 0.000 0.974 294 Q CA 1.725 57.477 55.803 -0.086 0.000 0.840 294 Q CB -0.182 28.514 28.738 -0.071 0.000 0.898 294 Q HN 0.705 nan 8.270 nan 0.000 0.430 295 E N 0.703 120.839 120.200 -0.105 0.000 2.047 295 E HA -0.149 4.196 4.350 -0.007 0.000 0.191 295 E C 1.972 178.434 176.600 -0.230 0.000 0.987 295 E CA 0.905 57.186 56.400 -0.198 0.000 0.799 295 E CB -0.072 29.564 29.700 -0.106 0.000 0.752 295 E HN 0.332 nan 8.360 nan 0.000 0.449 296 I N 1.060 121.628 120.570 -0.002 0.000 2.286 296 I HA -0.244 3.922 4.170 -0.007 0.000 0.248 296 I C 2.349 178.462 176.117 -0.008 0.000 1.115 296 I CA 1.035 62.397 61.300 0.103 0.000 1.392 296 I CB -0.312 37.731 38.000 0.071 0.000 1.065 296 I HN 0.106 nan 8.210 nan 0.000 0.418 297 T N 0.036 114.547 114.554 -0.071 0.000 2.746 297 T HA -0.157 4.188 4.350 -0.007 0.000 0.267 297 T C 1.861 176.497 174.700 -0.108 0.000 1.039 297 T CA 1.169 63.217 62.100 -0.086 0.000 1.142 297 T CB -0.149 68.683 68.868 -0.060 0.000 0.866 297 T HN 0.259 nan 8.240 nan 0.000 0.444 298 E N 0.356 120.482 120.200 -0.123 0.000 2.077 298 E HA -0.097 4.249 4.350 -0.007 0.000 0.193 298 E C 1.869 178.374 176.600 -0.159 0.000 0.989 298 E CA 0.984 57.301 56.400 -0.137 0.000 0.800 298 E CB -0.456 29.142 29.700 -0.170 0.000 0.746 298 E HN 0.624 nan 8.360 nan 0.000 0.452 299 Y N 1.221 121.335 120.300 -0.310 0.000 2.181 299 Y HA -0.188 4.357 4.550 -0.007 0.000 0.288 299 Y C 2.192 177.977 175.900 -0.193 0.000 1.146 299 Y CA 1.615 59.556 58.100 -0.265 0.000 1.164 299 Y CB -0.539 37.781 38.460 -0.233 0.000 0.982 299 Y HN 0.004 nan 8.280 nan 0.000 0.515 300 A N 0.276 122.879 122.820 -0.362 0.000 1.972 300 A HA -0.204 4.111 4.320 -0.007 0.000 0.219 300 A C 2.133 179.359 177.584 -0.597 0.000 1.169 300 A CA 1.865 53.486 52.037 -0.692 0.000 0.635 300 A CB -0.581 17.875 19.000 -0.906 0.000 0.810 300 A HN 0.539 nan 8.150 nan 0.000 0.446 301 K N -0.044 120.203 120.400 -0.255 0.000 2.442 301 K HA 0.041 4.357 4.320 -0.007 0.000 0.198 301 K C 1.453 178.040 176.600 -0.021 0.000 1.042 301 K CA 1.039 57.328 56.287 0.003 0.000 0.958 301 K CB 0.027 32.543 32.500 0.026 0.000 0.766 301 K HN 0.360 nan 8.250 nan 0.000 0.474 302 S N 0.485 116.092 115.700 -0.155 0.000 2.556 302 S HA 0.198 4.664 4.470 -0.007 0.000 0.216 302 S C 0.451 175.040 174.600 -0.019 0.000 0.970 302 S CA -0.192 57.961 58.200 -0.078 0.000 0.912 302 S CB 0.167 63.267 63.200 -0.168 0.000 0.790 302 S HN 0.140 nan 8.310 nan 0.000 0.504 303 I N 3.515 123.996 120.570 -0.148 0.000 2.452 303 I HA 0.173 4.339 4.170 -0.007 0.000 0.287 303 I C -2.487 173.686 176.117 0.093 0.000 1.079 303 I CA -2.365 58.904 61.300 -0.051 0.000 1.387 303 I CB 0.612 38.536 38.000 -0.127 0.000 1.404 303 I HN -0.124 nan 8.210 nan 0.000 0.522 304 P HA 0.002 nan 4.420 nan 0.000 0.261 304 P C 0.862 178.205 177.300 0.072 0.000 1.183 304 P CA 0.799 63.932 63.100 0.054 0.000 0.761 304 P CB 0.553 32.259 31.700 0.010 0.000 0.785 305 G N 2.698 111.532 108.800 0.056 0.000 2.268 305 G HA2 -0.390 3.565 3.960 -0.007 0.000 0.240 305 G HA3 -0.390 3.565 3.960 -0.007 0.000 0.240 305 G C 0.887 175.814 174.900 0.044 0.000 1.010 305 G CA 0.226 45.349 45.100 0.039 0.000 0.618 305 G HN 0.488 nan 8.290 nan 0.000 0.516 306 F N 2.325 122.263 119.950 -0.020 0.000 2.069 306 F HA -0.066 4.457 4.527 -0.007 0.000 0.298 306 F C 2.803 178.589 175.800 -0.023 0.000 1.113 306 F CA 3.318 61.304 58.000 -0.023 0.000 1.214 306 F CB -0.421 38.556 39.000 -0.037 0.000 0.978 306 F HN 0.518 nan 8.300 nan 0.000 0.474 307 V N -1.293 118.625 119.914 0.006 0.000 3.078 307 V HA -0.165 3.951 4.120 -0.007 0.000 0.265 307 V C 1.462 177.480 176.094 -0.127 0.000 1.122 307 V CA 1.944 64.198 62.300 -0.077 0.000 1.141 307 V CB -1.078 30.764 31.823 0.031 0.000 0.735 307 V HN 0.379 nan 8.190 nan 0.000 0.498 308 N N 0.527 119.160 118.700 -0.112 0.000 2.398 308 N HA 0.279 5.015 4.740 -0.007 0.000 0.188 308 N C 0.477 175.909 175.510 -0.131 0.000 1.122 308 N CA 0.201 53.194 53.050 -0.095 0.000 0.866 308 N CB 0.051 38.503 38.487 -0.057 0.000 0.970 308 N HN 0.499 nan 8.380 nan 0.000 0.462 309 L N 0.707 121.799 121.223 -0.218 0.000 2.436 309 L HA 0.108 4.443 4.340 -0.007 0.000 0.265 309 L C 1.033 177.787 176.870 -0.194 0.000 1.168 309 L CA -0.551 54.159 54.840 -0.217 0.000 0.815 309 L CB 0.542 42.409 42.059 -0.320 0.000 1.109 309 L HN 0.058 nan 8.230 nan 0.000 0.462 310 D N 1.461 121.780 120.400 -0.136 0.000 2.586 310 D HA -0.123 4.513 4.640 -0.007 0.000 0.234 310 D C 0.927 177.152 176.300 -0.125 0.000 1.132 310 D CA -0.147 53.790 54.000 -0.104 0.000 0.860 310 D CB 0.970 41.725 40.800 -0.075 0.000 1.159 310 D HN 0.388 nan 8.370 nan 0.000 0.490 311 L N 5.752 126.915 121.223 -0.100 0.000 2.129 311 L HA -0.218 4.117 4.340 -0.007 0.000 0.212 311 L C 1.799 178.629 176.870 -0.066 0.000 1.087 311 L CA 1.623 56.409 54.840 -0.090 0.000 0.757 311 L CB -0.558 41.467 42.059 -0.056 0.000 0.896 311 L HN 0.475 nan 8.230 nan 0.000 0.434 312 N N -0.493 118.176 118.700 -0.051 0.000 2.216 312 N HA -0.142 4.593 4.740 -0.007 0.000 0.183 312 N C 1.316 176.810 175.510 -0.026 0.000 1.017 312 N CA 1.399 54.432 53.050 -0.028 0.000 0.861 312 N CB -0.208 38.266 38.487 -0.021 0.000 0.986 312 N HN 0.406 nan 8.380 nan 0.000 0.428 313 D N 1.231 121.599 120.400 -0.052 0.000 2.183 313 D HA -0.067 4.569 4.640 -0.007 0.000 0.203 313 D C 1.937 178.211 176.300 -0.043 0.000 0.969 313 D CA 0.661 54.633 54.000 -0.047 0.000 0.842 313 D CB -0.053 40.706 40.800 -0.069 0.000 0.957 313 D HN 0.347 nan 8.370 nan 0.000 0.484 314 Q N 0.029 119.760 119.800 -0.115 0.000 2.050 314 Q HA -0.093 4.243 4.340 -0.007 0.000 0.202 314 Q C 2.309 178.373 176.000 0.107 0.000 0.980 314 Q CA 0.866 56.612 55.803 -0.095 0.000 0.840 314 Q CB 0.073 28.665 28.738 -0.244 0.000 0.898 314 Q HN 0.148 nan 8.270 nan 0.000 0.424 315 V N 0.462 120.404 119.914 0.046 0.000 2.295 315 V HA -0.278 3.838 4.120 -0.007 0.000 0.246 315 V C 2.209 178.346 176.094 0.072 0.000 1.049 315 V CA 2.204 64.536 62.300 0.053 0.000 1.024 315 V CB -0.840 30.997 31.823 0.023 0.000 0.648 315 V HN 0.444 nan 8.190 nan 0.000 0.447 316 T N 0.490 115.091 114.554 0.079 0.000 2.684 316 T HA -0.167 4.178 4.350 -0.007 0.000 0.267 316 T C 1.898 176.709 174.700 0.186 0.000 1.036 316 T CA 1.700 63.883 62.100 0.137 0.000 1.148 316 T CB -0.356 68.562 68.868 0.083 0.000 0.863 316 T HN 0.290 nan 8.240 nan 0.000 0.436 317 L N 0.260 121.572 121.223 0.148 0.000 2.042 317 L HA -0.101 4.234 4.340 -0.007 0.000 0.210 317 L C 2.540 179.500 176.870 0.151 0.000 1.076 317 L CA 1.226 56.168 54.840 0.171 0.000 0.749 317 L CB -0.578 41.634 42.059 0.255 0.000 0.893 317 L HN 0.261 nan 8.230 nan 0.000 0.432 318 L N -0.307 120.998 121.223 0.137 0.000 2.056 318 L HA -0.219 4.117 4.340 -0.007 0.000 0.207 318 L C 2.769 179.625 176.870 -0.023 0.000 1.078 318 L CA 1.223 56.092 54.840 0.048 0.000 0.749 318 L CB -0.382 41.708 42.059 0.050 0.000 0.901 318 L HN 0.254 nan 8.230 nan 0.000 0.433 319 K N -0.369 120.016 120.400 -0.026 0.000 2.032 319 K HA -0.241 4.075 4.320 -0.007 0.000 0.209 319 K C 2.043 178.479 176.600 -0.273 0.000 1.048 319 K CA 1.922 58.109 56.287 -0.166 0.000 0.927 319 K CB -0.189 32.200 32.500 -0.185 0.000 0.712 319 K HN 0.210 nan 8.250 nan 0.000 0.441 320 Y N -0.831 119.412 120.300 -0.095 0.000 2.475 320 Y HA 0.096 4.642 4.550 -0.007 0.000 0.289 320 Y C 2.272 178.150 175.900 -0.037 0.000 1.121 320 Y CA 0.977 59.018 58.100 -0.099 0.000 1.257 320 Y CB 0.191 38.562 38.460 -0.147 0.000 1.026 320 Y HN 0.216 nan 8.280 nan 0.000 0.555 321 G N -1.506 107.340 108.800 0.076 0.000 2.595 321 G HA2 -0.090 3.866 3.960 -0.007 0.000 0.213 321 G HA3 -0.090 3.866 3.960 -0.007 0.000 0.213 321 G C 1.700 176.563 174.900 -0.061 0.000 1.141 321 G CA 0.539 45.653 45.100 0.024 0.000 0.806 321 G HN 0.232 nan 8.290 nan 0.000 0.530 322 V N 0.838 120.677 119.914 -0.125 0.000 2.282 322 V HA -0.255 3.861 4.120 -0.007 0.000 0.249 322 V C 2.508 178.368 176.094 -0.391 0.000 1.057 322 V CA 2.593 64.745 62.300 -0.248 0.000 1.032 322 V CB -0.490 31.149 31.823 -0.307 0.000 0.645 322 V HN 0.555 nan 8.190 nan 0.000 0.447 323 H N -0.257 118.629 119.070 -0.308 0.000 2.462 323 H HA -0.043 4.509 4.556 -0.007 0.000 0.292 323 H C 2.298 177.291 175.328 -0.557 0.000 1.049 323 H CA 1.533 57.263 56.048 -0.531 0.000 1.334 323 H CB 0.083 29.589 29.762 -0.427 0.000 1.404 323 H HN 0.560 nan 8.280 nan 0.000 0.544 324 E N 0.147 120.267 120.200 -0.135 0.000 2.110 324 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 324 E C 1.526 178.051 176.600 -0.125 0.000 0.988 324 E CA 0.827 57.187 56.400 -0.067 0.000 0.804 324 E CB 0.146 29.840 29.700 -0.011 0.000 0.745 324 E HN 0.434 nan 8.360 nan 0.000 0.458 325 I N 0.891 121.367 120.570 -0.156 0.000 2.406 325 I HA -0.168 3.998 4.170 -0.007 0.000 0.249 325 I C 2.360 178.355 176.117 -0.202 0.000 1.122 325 I CA 0.955 62.179 61.300 -0.127 0.000 1.431 325 I CB -0.838 37.102 38.000 -0.100 0.000 1.087 325 I HN 0.131 nan 8.210 nan 0.000 0.424 326 I N 0.199 120.557 120.570 -0.352 0.000 2.163 326 I HA -0.357 3.809 4.170 -0.007 0.000 0.243 326 I C 2.615 178.555 176.117 -0.294 0.000 1.085 326 I CA 1.739 62.797 61.300 -0.404 0.000 1.347 326 I CB -0.470 37.157 38.000 -0.622 0.000 1.044 326 I HN 0.106 nan 8.210 nan 0.000 0.408 327 Y N 0.613 120.836 120.300 -0.129 0.000 2.242 327 Y HA -0.165 4.381 4.550 -0.007 0.000 0.291 327 Y C 2.857 178.723 175.900 -0.057 0.000 1.137 327 Y CA 1.034 59.051 58.100 -0.139 0.000 1.181 327 Y CB -1.643 36.658 38.460 -0.265 0.000 0.989 327 Y HN 0.118 nan 8.280 nan 0.000 0.527 328 T N 0.147 114.721 114.554 0.032 0.000 2.684 328 T HA -0.230 4.116 4.350 -0.007 0.000 0.267 328 T C 2.001 176.736 174.700 0.059 0.000 1.036 328 T CA 1.853 63.961 62.100 0.014 0.000 1.148 328 T CB -0.363 68.556 68.868 0.086 0.000 0.863 328 T HN 0.283 nan 8.240 nan 0.000 0.436 329 M N 0.218 119.816 119.600 -0.003 0.000 2.254 329 M HA 0.077 4.553 4.480 -0.007 0.000 0.265 329 M C 2.212 178.511 176.300 -0.001 0.000 1.066 329 M CA 0.764 56.041 55.300 -0.038 0.000 1.123 329 M CB -0.355 32.124 32.600 -0.200 0.000 1.388 329 M HN 0.159 nan 8.290 nan 0.000 0.425 330 L N 0.963 122.194 121.223 0.014 0.000 2.131 330 L HA -0.075 4.260 4.340 -0.007 0.000 0.210 330 L C 2.433 179.336 176.870 0.055 0.000 1.092 330 L CA 1.899 56.755 54.840 0.027 0.000 0.759 330 L CB -0.760 41.333 42.059 0.058 0.000 0.903 330 L HN 0.190 nan 8.230 nan 0.000 0.435 331 A N -1.467 121.426 122.820 0.122 0.000 1.972 331 A HA -0.163 4.153 4.320 -0.007 0.000 0.219 331 A C 2.361 180.022 177.584 0.127 0.000 1.169 331 A CA 1.719 53.842 52.037 0.143 0.000 0.635 331 A CB -0.841 18.293 19.000 0.224 0.000 0.810 331 A HN 0.529 nan 8.150 nan 0.000 0.446 332 S N -0.125 115.647 115.700 0.120 0.000 2.419 332 S HA -0.059 4.407 4.470 -0.007 0.000 0.235 332 S C 1.303 175.959 174.600 0.092 0.000 1.019 332 S CA 1.296 59.556 58.200 0.099 0.000 0.982 332 S CB -0.310 62.938 63.200 0.081 0.000 0.789 332 S HN 0.567 nan 8.310 nan 0.000 0.490 333 L N 0.052 121.326 121.223 0.086 0.000 2.653 333 L HA 0.369 4.705 4.340 -0.007 0.000 0.231 333 L C 0.055 177.019 176.870 0.156 0.000 1.153 333 L CA 0.029 54.935 54.840 0.110 0.000 0.933 333 L CB -0.426 41.684 42.059 0.084 0.000 1.175 333 L HN 0.227 nan 8.230 nan 0.000 0.473 334 M N 0.970 120.659 119.600 0.149 0.000 2.528 334 M HA 0.360 4.836 4.480 -0.007 0.000 0.321 334 M C -0.710 175.744 176.300 0.256 0.000 1.153 334 M CA -0.521 54.909 55.300 0.217 0.000 0.951 334 M CB 2.218 34.885 32.600 0.112 0.000 1.705 334 M HN 0.070 nan 8.290 nan 0.000 0.451 335 N N 0.685 119.595 118.700 0.349 0.000 2.761 335 N HA 0.349 5.085 4.740 -0.007 0.000 0.283 335 N C -0.230 175.453 175.510 0.287 0.000 1.377 335 N CA -1.114 52.092 53.050 0.260 0.000 0.791 335 N CB 0.449 39.063 38.487 0.212 0.000 1.540 335 N HN 0.612 nan 8.380 nan 0.000 0.539 336 K N -1.490 119.016 120.400 0.177 0.000 2.442 336 K HA -0.083 4.232 4.320 -0.007 0.000 0.199 336 K C -0.517 176.096 176.600 0.022 0.000 1.044 336 K CA 1.440 57.791 56.287 0.106 0.000 0.941 336 K CB -0.194 32.341 32.500 0.059 0.000 0.759 336 K HN 0.426 nan 8.250 nan 0.000 0.472 337 D N 0.326 120.800 120.400 0.124 0.000 2.407 337 D HA 0.173 4.809 4.640 -0.007 0.000 0.208 337 D C 0.668 177.038 176.300 0.116 0.000 1.083 337 D CA 0.629 54.695 54.000 0.111 0.000 0.844 337 D CB 1.291 42.216 40.800 0.209 0.000 0.967 337 D HN 0.442 nan 8.370 nan 0.000 0.506 338 G N -0.209 108.702 108.800 0.185 0.000 2.317 338 G HA2 0.351 4.307 3.960 -0.007 0.000 0.293 338 G HA3 0.351 4.307 3.960 -0.007 0.000 0.293 338 G C -2.121 172.825 174.900 0.077 0.000 1.287 338 G CA -0.310 44.689 45.100 -0.168 0.000 0.850 338 G HN 0.056 nan 8.290 nan 0.000 0.515 339 V N 0.011 119.756 119.914 -0.282 0.000 2.841 339 V HA 0.740 4.855 4.120 -0.007 0.000 0.310 339 V C -0.536 175.544 176.094 -0.023 0.000 1.090 339 V CA -0.920 61.374 62.300 -0.010 0.000 0.930 339 V CB 1.631 33.437 31.823 -0.029 0.000 1.014 339 V HN 0.834 nan 8.190 nan 0.000 0.425 340 L N 6.662 127.997 121.223 0.187 0.000 2.397 340 L HA 0.514 4.850 4.340 -0.007 0.000 0.271 340 L C 0.111 177.054 176.870 0.121 0.000 1.148 340 L CA -0.040 54.936 54.840 0.227 0.000 0.825 340 L CB 1.062 43.253 42.059 0.221 0.000 1.117 340 L HN 0.718 nan 8.230 nan 0.000 0.456 341 I N -0.374 120.270 120.570 0.124 0.000 3.002 341 I HA 0.521 4.687 4.170 -0.007 0.000 0.310 341 I C 0.277 176.442 176.117 0.081 0.000 1.087 341 I CA -0.910 60.442 61.300 0.086 0.000 1.017 341 I CB 2.066 40.116 38.000 0.084 0.000 1.226 341 I HN 0.716 nan 8.210 nan 0.000 0.443 342 S N 1.427 117.159 115.700 0.054 0.000 3.275 342 S HA -0.219 4.246 4.470 -0.007 0.000 0.385 342 S C 0.311 174.936 174.600 0.042 0.000 0.887 342 S CA 1.177 59.400 58.200 0.038 0.000 1.346 342 S CB -1.934 61.283 63.200 0.029 0.000 0.955 342 S HN 1.160 nan 8.310 nan 0.000 0.587 343 E N -0.012 120.210 120.200 0.037 0.000 2.660 343 E HA -0.163 4.183 4.350 -0.007 0.000 0.260 343 E C 1.309 177.942 176.600 0.055 0.000 1.122 343 E CA 1.909 58.332 56.400 0.037 0.000 0.755 343 E CB -1.945 27.770 29.700 0.025 0.000 1.345 343 E HN 2.346 nan 8.360 nan 0.000 0.421 344 G N -0.746 108.100 108.800 0.076 0.000 2.159 344 G HA2 -0.435 3.521 3.960 -0.007 0.000 0.256 344 G HA3 -0.435 3.521 3.960 -0.007 0.000 0.256 344 G C 0.672 175.639 174.900 0.111 0.000 0.977 344 G CA 0.513 45.673 45.100 0.100 0.000 0.652 344 G HN 0.428 nan 8.290 nan 0.000 0.531 345 Q N -0.191 119.670 119.800 0.101 0.000 2.472 345 Q HA 0.365 4.701 4.340 -0.007 0.000 0.208 345 Q C 1.432 177.533 176.000 0.169 0.000 0.958 345 Q CA 0.736 56.605 55.803 0.111 0.000 0.932 345 Q CB 0.430 29.213 28.738 0.075 0.000 1.007 345 Q HN 0.697 nan 8.270 nan 0.000 0.508 346 G N -0.243 108.672 108.800 0.191 0.000 2.642 346 G HA2 0.547 4.503 3.960 -0.007 0.000 0.293 346 G HA3 0.547 4.503 3.960 -0.007 0.000 0.293 346 G C -2.044 173.048 174.900 0.321 0.000 1.341 346 G CA -0.544 44.712 45.100 0.260 0.000 0.916 346 G HN 0.084 nan 8.290 nan 0.000 0.474 347 F N 1.059 121.100 119.950 0.153 0.000 2.671 347 F HA 0.637 5.160 4.527 -0.008 0.000 0.332 347 F C -0.428 175.475 175.800 0.172 0.000 1.189 347 F CA -0.997 57.089 58.000 0.144 0.000 0.988 347 F CB 2.111 41.178 39.000 0.110 0.000 1.258 347 F HN 0.415 nan 8.300 nan 0.000 0.471 348 M N 6.578 126.037 119.600 -0.235 0.000 2.129 348 M HA 0.328 4.803 4.480 -0.007 0.000 0.348 348 M C -0.045 176.112 176.300 -0.237 0.000 1.116 348 M CA -0.445 54.821 55.300 -0.056 0.000 1.022 348 M CB 1.085 33.741 32.600 0.093 0.000 1.599 348 M HN 0.766 nan 8.290 nan 0.000 0.449 349 T N 1.247 115.790 114.554 -0.017 0.000 2.900 349 T HA 0.146 4.492 4.350 -0.007 0.000 0.307 349 T C 0.943 175.657 174.700 0.023 0.000 1.065 349 T CA -0.344 61.755 62.100 -0.002 0.000 1.105 349 T CB 0.984 69.950 68.868 0.163 0.000 0.979 349 T HN 0.922 nan 8.240 nan 0.000 0.544 350 R N 0.573 120.988 120.500 -0.142 0.000 2.075 350 R HA -0.096 4.239 4.340 -0.007 0.000 0.232 350 R C 2.182 178.410 176.300 -0.119 0.000 1.126 350 R CA 1.365 57.249 56.100 -0.360 0.000 0.963 350 R CB -0.271 29.567 30.300 -0.770 0.000 0.858 350 R HN 0.791 nan 8.270 nan 0.000 0.435 351 E N -0.077 120.109 120.200 -0.024 0.000 2.110 351 E HA -0.186 4.160 4.350 -0.007 0.000 0.193 351 E C 1.440 178.132 176.600 0.154 0.000 0.988 351 E CA 1.109 57.538 56.400 0.048 0.000 0.804 351 E CB -0.334 29.402 29.700 0.060 0.000 0.745 351 E HN 0.306 nan 8.360 nan 0.000 0.458 352 F N 0.465 120.440 119.950 0.041 0.000 2.113 352 F HA -0.079 4.444 4.527 -0.008 0.000 0.297 352 F C 1.746 177.592 175.800 0.077 0.000 1.103 352 F CA 1.150 59.193 58.000 0.072 0.000 1.248 352 F CB -0.481 38.573 39.000 0.090 0.000 0.999 352 F HN 0.009 nan 8.300 nan 0.000 0.475 353 L N 0.102 121.292 121.223 -0.055 0.000 2.191 353 L HA -0.215 4.121 4.340 -0.007 0.000 0.212 353 L C 2.406 179.252 176.870 -0.041 0.000 1.103 353 L CA 1.580 56.354 54.840 -0.110 0.000 0.769 353 L CB -0.597 41.535 42.059 0.121 0.000 0.908 353 L HN 0.101 nan 8.230 nan 0.000 0.438 354 K N -0.272 120.129 120.400 0.001 0.000 2.366 354 K HA -0.085 4.231 4.320 -0.007 0.000 0.198 354 K C 2.121 178.727 176.600 0.011 0.000 1.044 354 K CA 0.962 57.261 56.287 0.020 0.000 0.973 354 K CB 0.142 32.651 32.500 0.016 0.000 0.767 354 K HN 0.260 nan 8.250 nan 0.000 0.475 355 S N 0.132 115.832 115.700 0.000 0.000 2.562 355 S HA 0.087 4.553 4.470 -0.007 0.000 0.221 355 S C 0.577 175.170 174.600 -0.011 0.000 0.975 355 S CA -0.387 57.829 58.200 0.026 0.000 0.918 355 S CB -0.336 62.932 63.200 0.114 0.000 0.772 355 S HN 0.146 nan 8.310 nan 0.000 0.531 356 L N 3.157 124.342 121.223 -0.063 0.000 2.453 356 L HA 0.232 4.568 4.340 -0.007 0.000 0.272 356 L C 1.145 178.046 176.870 0.051 0.000 1.182 356 L CA -0.528 54.293 54.840 -0.032 0.000 0.858 356 L CB 0.295 42.338 42.059 -0.026 0.000 1.120 356 L HN 0.399 nan 8.230 nan 0.000 0.474 357 R N 3.800 124.347 120.500 0.077 0.000 2.638 357 R HA -0.048 4.288 4.340 -0.007 0.000 0.268 357 R C -0.072 176.292 176.300 0.106 0.000 1.006 357 R CA -0.284 55.871 56.100 0.092 0.000 1.088 357 R CB 0.463 30.828 30.300 0.110 0.000 0.950 357 R HN 0.571 nan 8.270 nan 0.000 0.419 358 K N 4.479 124.884 120.400 0.008 0.000 2.414 358 K HA 0.055 4.371 4.320 -0.007 0.000 0.272 358 K C -1.694 174.800 176.600 -0.177 0.000 0.993 358 K CA -0.923 55.308 56.287 -0.094 0.000 0.964 358 K CB 0.735 33.173 32.500 -0.104 0.000 0.925 358 K HN 0.493 nan 8.250 nan 0.000 0.487 359 P HA 0.043 nan 4.420 nan 0.000 0.262 359 P C 0.146 177.080 177.300 -0.611 0.000 1.304 359 P CA 0.279 63.057 63.100 -0.538 0.000 0.859 359 P CB 0.141 31.451 31.700 -0.650 0.000 1.310 360 F N 0.813 120.653 119.950 -0.183 0.000 2.293 360 F HA 0.026 4.549 4.527 -0.006 0.000 0.300 360 F C 2.647 178.469 175.800 0.038 0.000 1.086 360 F CA 1.356 59.342 58.000 -0.022 0.000 1.375 360 F CB -1.311 37.727 39.000 0.064 0.000 1.045 360 F HN 0.002 nan 8.300 nan 0.000 0.516 361 G N 0.750 109.626 108.800 0.127 0.000 2.440 361 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.218 361 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.218 361 G C 0.879 175.826 174.900 0.077 0.000 1.154 361 G CA 1.210 46.365 45.100 0.091 0.000 0.767 361 G HN 0.485 nan 8.290 nan 0.000 0.552 362 D N -0.701 119.680 120.400 -0.030 0.000 2.352 362 D HA 0.056 4.691 4.640 -0.007 0.000 0.232 362 D C 1.419 177.725 176.300 0.010 0.000 1.055 362 D CA -0.143 53.834 54.000 -0.039 0.000 0.891 362 D CB -0.216 40.511 40.800 -0.122 0.000 0.897 362 D HN 0.248 nan 8.370 nan 0.000 0.529 363 F N 0.112 120.102 119.950 0.065 0.000 2.335 363 F HA 0.223 4.746 4.527 -0.007 0.000 0.296 363 F C 1.973 177.851 175.800 0.131 0.000 1.091 363 F CA 0.508 58.575 58.000 0.111 0.000 1.399 363 F CB 0.002 39.128 39.000 0.210 0.000 1.067 363 F HN -0.035 nan 8.300 nan 0.000 0.520 364 M N -0.597 119.211 119.600 0.347 0.000 2.299 364 M HA -0.014 4.462 4.480 -0.007 0.000 0.264 364 M C 2.084 178.580 176.300 0.326 0.000 1.095 364 M CA 0.992 56.461 55.300 0.281 0.000 1.165 364 M CB -0.552 32.251 32.600 0.338 0.000 1.349 364 M HN -0.143 nan 8.290 nan 0.000 0.446 365 E N 0.662 121.049 120.200 0.311 0.000 2.065 365 E HA -0.173 4.173 4.350 -0.007 0.000 0.201 365 E C -0.980 175.768 176.600 0.246 0.000 1.016 365 E CA 2.125 58.704 56.400 0.298 0.000 0.818 365 E CB -1.385 28.409 29.700 0.156 0.000 0.749 365 E HN 0.268 nan 8.360 nan 0.000 0.453 366 P HA -0.161 nan 4.420 nan 0.000 0.223 366 P C 0.572 177.937 177.300 0.107 0.000 1.144 366 P CA 1.320 64.487 63.100 0.111 0.000 0.783 366 P CB 0.077 31.810 31.700 0.055 0.000 0.771 367 K N -0.964 119.479 120.400 0.071 0.000 2.116 367 K HA 0.010 4.326 4.320 -0.007 0.000 0.203 367 K C 2.092 178.744 176.600 0.086 0.000 1.052 367 K CA 0.900 57.187 56.287 0.000 0.000 0.952 367 K CB -0.941 31.471 32.500 -0.146 0.000 0.729 367 K HN 0.199 nan 8.250 nan 0.000 0.446 368 F N 2.334 122.357 119.950 0.122 0.000 2.146 368 F HA -0.082 4.441 4.527 -0.007 0.000 0.298 368 F C 2.342 178.206 175.800 0.105 0.000 1.096 368 F CA 1.186 59.251 58.000 0.108 0.000 1.275 368 F CB -0.312 38.736 39.000 0.080 0.000 1.008 368 F HN 0.109 nan 8.300 nan 0.000 0.480 369 E N -0.523 119.860 120.200 0.304 0.000 2.058 369 E HA -0.275 4.071 4.350 -0.007 0.000 0.194 369 E C 2.061 178.779 176.600 0.197 0.000 0.997 369 E CA 1.698 58.222 56.400 0.206 0.000 0.801 369 E CB -0.466 29.334 29.700 0.167 0.000 0.746 369 E HN 0.443 nan 8.360 nan 0.000 0.450 370 F N 1.264 121.264 119.950 0.083 0.000 2.146 370 F HA -0.076 4.447 4.527 -0.007 0.000 0.298 370 F C 2.155 178.030 175.800 0.126 0.000 1.096 370 F CA 1.320 59.365 58.000 0.075 0.000 1.275 370 F CB -0.363 38.645 39.000 0.013 0.000 1.008 370 F HN -0.064 nan 8.300 nan 0.000 0.480 371 A N 0.258 123.064 122.820 -0.024 0.000 1.902 371 A HA -0.126 4.190 4.320 -0.007 0.000 0.217 371 A C 2.288 179.849 177.584 -0.039 0.000 1.181 371 A CA 2.103 54.097 52.037 -0.072 0.000 0.623 371 A CB -1.432 17.624 19.000 0.094 0.000 0.818 371 A HN 0.304 nan 8.150 nan 0.000 0.443 372 V N 1.367 121.306 119.914 0.042 0.000 2.343 372 V HA -0.307 3.809 4.120 -0.007 0.000 0.247 372 V C 2.624 178.697 176.094 -0.036 0.000 1.051 372 V CA 2.446 64.766 62.300 0.035 0.000 1.036 372 V CB -0.832 31.036 31.823 0.075 0.000 0.654 372 V HN 0.875 nan 8.190 nan 0.000 0.451 373 K N -0.142 120.223 120.400 -0.058 0.000 2.057 373 K HA -0.199 4.117 4.320 -0.007 0.000 0.206 373 K C 2.244 178.753 176.600 -0.153 0.000 1.050 373 K CA 1.850 58.090 56.287 -0.080 0.000 0.935 373 K CB -0.609 31.872 32.500 -0.032 0.000 0.715 373 K HN 0.317 nan 8.250 nan 0.000 0.439 374 F N 3.188 122.855 119.950 -0.472 0.000 2.102 374 F HA -0.140 4.382 4.527 -0.007 0.000 0.298 374 F C 1.655 177.263 175.800 -0.320 0.000 1.105 374 F CA 1.587 59.265 58.000 -0.535 0.000 1.239 374 F CB -0.401 37.996 39.000 -1.005 0.000 0.991 374 F HN 0.090 nan 8.300 nan 0.000 0.474 375 N N 0.630 119.186 118.700 -0.241 0.000 2.289 375 N HA -0.112 4.624 4.740 -0.007 0.000 0.184 375 N C 1.874 177.248 175.510 -0.226 0.000 1.016 375 N CA 1.137 54.053 53.050 -0.224 0.000 0.872 375 N CB -0.729 37.716 38.487 -0.070 0.000 0.973 375 N HN 0.393 nan 8.380 nan 0.000 0.433 376 A N 0.579 123.283 122.820 -0.194 0.000 2.121 376 A HA -0.001 4.315 4.320 -0.007 0.000 0.218 376 A C 2.054 179.512 177.584 -0.211 0.000 1.154 376 A CA 0.602 52.546 52.037 -0.155 0.000 0.679 376 A CB -0.484 18.450 19.000 -0.110 0.000 0.795 376 A HN 0.235 nan 8.150 nan 0.000 0.458 377 L N -0.984 120.045 121.223 -0.325 0.000 2.552 377 L HA -0.017 4.319 4.340 -0.007 0.000 0.227 377 L C 0.241 176.863 176.870 -0.413 0.000 1.146 377 L CA 0.477 55.088 54.840 -0.381 0.000 0.858 377 L CB -0.579 41.174 42.059 -0.511 0.000 0.969 377 L HN 0.479 nan 8.230 nan 0.000 0.451 378 E N 0.585 120.579 120.200 -0.345 0.000 2.389 378 E HA -0.215 4.131 4.350 -0.007 0.000 0.243 378 E C -0.229 176.211 176.600 -0.266 0.000 1.154 378 E CA 0.069 56.317 56.400 -0.253 0.000 0.723 378 E CB -1.665 27.936 29.700 -0.165 0.000 1.261 378 E HN 0.460 nan 8.360 nan 0.000 0.390 379 L N 1.312 122.322 121.223 -0.354 0.000 2.417 379 L HA 0.193 4.529 4.340 -0.007 0.000 0.268 379 L C 1.010 177.826 176.870 -0.091 0.000 1.158 379 L CA -0.197 54.499 54.840 -0.241 0.000 0.819 379 L CB 0.298 42.132 42.059 -0.375 0.000 1.112 379 L HN 0.142 nan 8.230 nan 0.000 0.458 380 D N -0.257 120.145 120.400 0.003 0.000 2.569 380 D HA 0.118 4.754 4.640 -0.007 0.000 0.266 380 D C 0.360 176.639 176.300 -0.036 0.000 1.164 380 D CA -0.644 53.352 54.000 -0.006 0.000 1.071 380 D CB 0.630 41.425 40.800 -0.008 0.000 1.183 380 D HN 0.342 nan 8.370 nan 0.000 0.613 381 D N -0.548 119.839 120.400 -0.022 0.000 2.133 381 D HA -0.183 4.453 4.640 -0.007 0.000 0.195 381 D C 1.961 178.120 176.300 -0.235 0.000 0.997 381 D CA 2.250 56.169 54.000 -0.135 0.000 0.840 381 D CB -0.256 40.623 40.800 0.131 0.000 0.947 381 D HN 0.516 nan 8.370 nan 0.000 0.452 382 S N 0.647 116.289 115.700 -0.097 0.000 2.402 382 S HA -0.138 4.328 4.470 -0.007 0.000 0.229 382 S C 1.498 176.073 174.600 -0.042 0.000 1.021 382 S CA 0.896 59.045 58.200 -0.086 0.000 0.974 382 S CB -0.017 62.971 63.200 -0.354 0.000 0.800 382 S HN 0.067 nan 8.310 nan 0.000 0.484 383 D N 2.110 122.489 120.400 -0.034 0.000 2.103 383 D HA 0.046 4.682 4.640 -0.007 0.000 0.199 383 D C 2.085 178.426 176.300 0.069 0.000 0.978 383 D CA 0.996 55.022 54.000 0.043 0.000 0.829 383 D CB -0.470 40.367 40.800 0.061 0.000 0.981 383 D HN 0.362 nan 8.370 nan 0.000 0.464 384 L N 1.015 122.230 121.223 -0.013 0.000 2.079 384 L HA -0.195 4.141 4.340 -0.007 0.000 0.210 384 L C 2.602 179.512 176.870 0.068 0.000 1.081 384 L CA 1.128 56.002 54.840 0.056 0.000 0.752 384 L CB -0.509 41.543 42.059 -0.013 0.000 0.896 384 L HN -0.022 nan 8.230 nan 0.000 0.433 385 A N 0.502 123.219 122.820 -0.172 0.000 1.908 385 A HA -0.193 4.123 4.320 -0.007 0.000 0.218 385 A C 2.175 179.912 177.584 0.255 0.000 1.181 385 A CA 1.741 53.770 52.037 -0.014 0.000 0.627 385 A CB -0.609 18.372 19.000 -0.032 0.000 0.818 385 A HN 0.412 nan 8.150 nan 0.000 0.445 386 I N -2.272 118.433 120.570 0.226 0.000 2.406 386 I HA -0.130 4.036 4.170 -0.007 0.000 0.249 386 I C 2.362 178.648 176.117 0.281 0.000 1.122 386 I CA 1.173 62.624 61.300 0.252 0.000 1.431 386 I CB -0.473 37.655 38.000 0.213 0.000 1.087 386 I HN 0.394 nan 8.210 nan 0.000 0.424 387 F N 2.266 122.309 119.950 0.155 0.000 2.095 387 F HA -0.249 4.274 4.527 -0.007 0.000 0.298 387 F C 2.374 178.269 175.800 0.157 0.000 1.104 387 F CA 1.695 59.794 58.000 0.165 0.000 1.232 387 F CB -0.113 38.998 39.000 0.185 0.000 0.987 387 F HN -0.130 nan 8.300 nan 0.000 0.475 388 I N 0.931 121.642 120.570 0.236 0.000 2.179 388 I HA -0.272 3.894 4.170 -0.007 0.000 0.242 388 I C 2.795 178.997 176.117 0.141 0.000 1.088 388 I CA 1.497 62.878 61.300 0.135 0.000 1.357 388 I CB -2.167 35.936 38.000 0.171 0.000 1.051 388 I HN 0.265 nan 8.210 nan 0.000 0.409 389 A N 0.459 123.442 122.820 0.272 0.000 1.908 389 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 389 A C 2.558 180.193 177.584 0.084 0.000 1.181 389 A CA 1.928 54.090 52.037 0.208 0.000 0.627 389 A CB -1.013 18.125 19.000 0.230 0.000 0.818 389 A HN 0.255 nan 8.150 nan 0.000 0.445 390 V N 0.158 120.102 119.914 0.051 0.000 2.343 390 V HA -0.270 3.846 4.120 -0.007 0.000 0.247 390 V C 2.412 178.473 176.094 -0.054 0.000 1.051 390 V CA 1.979 64.285 62.300 0.009 0.000 1.036 390 V CB -0.622 31.204 31.823 0.006 0.000 0.654 390 V HN 0.575 nan 8.190 nan 0.000 0.451 391 I N -0.452 120.030 120.570 -0.147 0.000 2.179 391 I HA -0.260 3.906 4.170 -0.007 0.000 0.242 391 I C 2.297 178.389 176.117 -0.042 0.000 1.088 391 I CA 1.819 63.030 61.300 -0.147 0.000 1.357 391 I CB -0.277 37.577 38.000 -0.243 0.000 1.051 391 I HN 0.246 nan 8.210 nan 0.000 0.409 392 I N 0.370 120.932 120.570 -0.014 0.000 2.208 392 I HA -0.261 3.904 4.170 -0.007 0.000 0.245 392 I C 1.247 177.402 176.117 0.062 0.000 1.097 392 I CA 0.988 62.296 61.300 0.013 0.000 1.363 392 I CB -0.187 37.792 38.000 -0.036 0.000 1.051 392 I HN 0.178 nan 8.210 nan 0.000 0.413 393 L N 1.824 123.086 121.223 0.064 0.000 2.821 393 L HA 0.136 4.471 4.340 -0.007 0.000 0.239 393 L C 0.178 177.081 176.870 0.055 0.000 1.391 393 L CA 0.565 55.460 54.840 0.092 0.000 1.231 393 L CB -1.213 40.906 42.059 0.100 0.000 1.598 393 L HN 0.068 nan 8.230 nan 0.000 0.428 394 S N 0.058 115.783 115.700 0.041 0.000 2.430 394 S HA 0.309 4.775 4.470 -0.007 0.000 0.289 394 S C 1.431 176.038 174.600 0.010 0.000 1.143 394 S CA -0.354 57.857 58.200 0.019 0.000 1.067 394 S CB 1.594 64.801 63.200 0.012 0.000 0.964 394 S HN 0.605 nan 8.310 nan 0.000 0.485 395 G N 1.931 110.736 108.800 0.008 0.000 2.598 395 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.215 395 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.215 395 G C 0.823 175.710 174.900 -0.023 0.000 1.131 395 G CA 0.253 45.351 45.100 -0.004 0.000 0.785 395 G HN 0.782 nan 8.290 nan 0.000 0.539 396 D N -0.064 120.321 120.400 -0.025 0.000 2.342 396 D HA 0.043 4.679 4.640 -0.007 0.000 0.221 396 D C 0.571 176.817 176.300 -0.089 0.000 1.101 396 D CA -0.436 53.541 54.000 -0.038 0.000 0.837 396 D CB 0.091 40.884 40.800 -0.013 0.000 0.938 396 D HN -0.078 nan 8.370 nan 0.000 0.508 397 R N 1.529 121.945 120.500 -0.141 0.000 2.679 397 R HA 0.253 4.589 4.340 -0.007 0.000 0.268 397 R C -2.295 173.766 176.300 -0.398 0.000 1.044 397 R CA -1.775 54.118 56.100 -0.344 0.000 1.105 397 R CB -0.762 29.345 30.300 -0.322 0.000 0.989 397 R HN 0.114 nan 8.270 nan 0.000 0.447 398 P HA 0.110 nan 4.420 nan 0.000 0.271 398 P C 0.408 177.552 177.300 -0.261 0.000 1.220 398 P CA 0.415 63.278 63.100 -0.395 0.000 0.768 398 P CB 0.632 32.089 31.700 -0.404 0.000 0.848 399 G N 2.270 110.998 108.800 -0.119 0.000 2.136 399 G HA2 -0.246 3.709 3.960 -0.007 0.000 0.242 399 G HA3 -0.246 3.709 3.960 -0.007 0.000 0.242 399 G C -0.078 174.793 174.900 -0.049 0.000 0.989 399 G CA -0.504 44.562 45.100 -0.056 0.000 0.682 399 G HN 0.453 nan 8.290 nan 0.000 0.522 400 L N 0.259 121.441 121.223 -0.068 0.000 2.410 400 L HA 0.317 4.653 4.340 -0.007 0.000 0.273 400 L C 2.090 178.939 176.870 -0.035 0.000 1.152 400 L CA -0.580 54.230 54.840 -0.049 0.000 0.855 400 L CB 0.757 42.784 42.059 -0.054 0.000 1.129 400 L HN 0.128 nan 8.230 nan 0.000 0.463 401 L N 2.477 123.682 121.223 -0.030 0.000 2.127 401 L HA -0.008 4.327 4.340 -0.007 0.000 0.203 401 L C 0.329 177.184 176.870 -0.026 0.000 1.080 401 L CA 1.055 55.880 54.840 -0.026 0.000 0.768 401 L CB -0.154 41.889 42.059 -0.026 0.000 0.924 401 L HN 0.664 nan 8.230 nan 0.000 0.444 402 N N -0.842 117.840 118.700 -0.030 0.000 2.851 402 N HA 0.202 4.937 4.740 -0.007 0.000 0.248 402 N C 0.671 176.166 175.510 -0.024 0.000 1.221 402 N CA -0.253 52.781 53.050 -0.027 0.000 0.847 402 N CB 1.823 40.290 38.487 -0.033 0.000 1.150 402 N HN -0.161 nan 8.380 nan 0.000 0.507 403 V N 1.216 121.118 119.914 -0.019 0.000 2.261 403 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 403 V C 2.551 178.641 176.094 -0.007 0.000 1.047 403 V CA 1.468 63.759 62.300 -0.014 0.000 1.015 403 V CB -0.268 31.547 31.823 -0.013 0.000 0.642 403 V HN 0.617 nan 8.190 nan 0.000 0.446 404 K N 0.358 120.754 120.400 -0.006 0.000 2.034 404 K HA -0.193 4.123 4.320 -0.007 0.000 0.214 404 K C 0.209 176.809 176.600 0.000 0.000 1.051 404 K CA 2.581 58.867 56.287 -0.002 0.000 0.931 404 K CB -1.686 30.812 32.500 -0.003 0.000 0.715 404 K HN 0.427 nan 8.250 nan 0.000 0.446 405 P HA -0.108 nan 4.420 nan 0.000 0.220 405 P C 1.747 179.050 177.300 0.004 0.000 1.148 405 P CA 1.179 64.276 63.100 -0.005 0.000 0.803 405 P CB -0.071 31.617 31.700 -0.018 0.000 0.782 406 I N 0.303 120.875 120.570 0.004 0.000 2.286 406 I HA -0.180 3.986 4.170 -0.007 0.000 0.245 406 I C 2.494 178.631 176.117 0.033 0.000 1.104 406 I CA 1.409 62.722 61.300 0.023 0.000 1.397 406 I CB -0.582 37.428 38.000 0.018 0.000 1.072 406 I HN -0.049 nan 8.210 nan 0.000 0.417 407 E N 0.703 120.917 120.200 0.023 0.000 2.110 407 E HA -0.221 4.125 4.350 -0.007 0.000 0.193 407 E C 1.633 178.253 176.600 0.033 0.000 0.988 407 E CA 1.178 57.594 56.400 0.028 0.000 0.804 407 E CB -0.075 29.637 29.700 0.020 0.000 0.745 407 E HN 0.446 nan 8.360 nan 0.000 0.458 408 D N 0.808 121.225 120.400 0.027 0.000 2.097 408 D HA -0.138 4.498 4.640 -0.007 0.000 0.195 408 D C 1.972 178.294 176.300 0.037 0.000 0.989 408 D CA 0.933 54.950 54.000 0.028 0.000 0.827 408 D CB -0.174 40.637 40.800 0.019 0.000 0.966 408 D HN 0.190 nan 8.370 nan 0.000 0.456 409 I N 0.523 121.118 120.570 0.042 0.000 2.315 409 I HA -0.224 3.941 4.170 -0.007 0.000 0.248 409 I C 2.554 178.710 176.117 0.066 0.000 1.117 409 I CA 0.846 62.179 61.300 0.055 0.000 1.404 409 I CB -0.193 37.847 38.000 0.068 0.000 1.071 409 I HN -0.006 nan 8.210 nan 0.000 0.419 410 Q N 0.744 120.583 119.800 0.064 0.000 2.119 410 Q HA -0.226 4.110 4.340 -0.007 0.000 0.201 410 Q C 1.631 177.677 176.000 0.077 0.000 0.972 410 Q CA 1.533 57.378 55.803 0.070 0.000 0.847 410 Q CB 0.095 28.868 28.738 0.059 0.000 0.903 410 Q HN 0.459 nan 8.270 nan 0.000 0.433 411 D N 0.147 120.587 120.400 0.067 0.000 2.117 411 D HA -0.181 4.455 4.640 -0.007 0.000 0.197 411 D C 1.485 177.829 176.300 0.074 0.000 0.987 411 D CA 1.047 55.090 54.000 0.072 0.000 0.829 411 D CB -0.449 40.384 40.800 0.055 0.000 0.961 411 D HN 0.402 nan 8.370 nan 0.000 0.460 412 N N 0.257 118.994 118.700 0.062 0.000 2.120 412 N HA -0.105 4.631 4.740 -0.007 0.000 0.188 412 N C 2.088 177.642 175.510 0.074 0.000 1.024 412 N CA 0.397 53.481 53.050 0.058 0.000 0.852 412 N CB 0.005 38.522 38.487 0.049 0.000 1.003 412 N HN 0.080 nan 8.380 nan 0.000 0.424 413 L N 0.945 122.221 121.223 0.089 0.000 2.042 413 L HA -0.176 4.160 4.340 -0.007 0.000 0.210 413 L C 2.386 179.337 176.870 0.135 0.000 1.076 413 L CA 0.846 55.752 54.840 0.110 0.000 0.749 413 L CB -0.392 41.735 42.059 0.112 0.000 0.893 413 L HN 0.259 nan 8.230 nan 0.000 0.432 414 L N -0.851 120.462 121.223 0.151 0.000 2.083 414 L HA -0.244 4.092 4.340 -0.007 0.000 0.209 414 L C 2.721 179.682 176.870 0.153 0.000 1.083 414 L CA 1.308 56.288 54.840 0.235 0.000 0.752 414 L CB -0.413 41.801 42.059 0.258 0.000 0.899 414 L HN 0.343 nan 8.230 nan 0.000 0.433 415 Q N -0.606 119.239 119.800 0.074 0.000 2.119 415 Q HA -0.165 4.171 4.340 -0.007 0.000 0.201 415 Q C 2.425 178.413 176.000 -0.021 0.000 0.972 415 Q CA 1.446 57.245 55.803 -0.008 0.000 0.847 415 Q CB -0.214 28.528 28.738 0.007 0.000 0.903 415 Q HN 0.566 nan 8.270 nan 0.000 0.433 416 A N 0.822 123.662 122.820 0.034 0.000 1.930 416 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 416 A C 2.027 179.638 177.584 0.045 0.000 1.175 416 A CA 0.972 53.033 52.037 0.040 0.000 0.627 416 A CB -0.507 18.538 19.000 0.074 0.000 0.815 416 A HN 0.336 nan 8.150 nan 0.000 0.443 417 L N 0.154 121.434 121.223 0.096 0.000 2.017 417 L HA -0.139 4.196 4.340 -0.007 0.000 0.208 417 L C 2.259 179.153 176.870 0.039 0.000 1.073 417 L CA 2.667 57.601 54.840 0.157 0.000 0.745 417 L CB -0.645 41.614 42.059 0.333 0.000 0.894 417 L HN 0.598 nan 8.230 nan 0.000 0.432 418 E N -0.824 119.226 120.200 -0.249 0.000 2.058 418 E HA -0.276 4.070 4.350 -0.007 0.000 0.194 418 E C 2.192 178.623 176.600 -0.280 0.000 0.997 418 E CA 1.619 57.610 56.400 -0.683 0.000 0.801 418 E CB -0.246 28.777 29.700 -1.129 0.000 0.746 418 E HN 0.437 nan 8.360 nan 0.000 0.450 419 L N 1.267 122.387 121.223 -0.171 0.000 2.056 419 L HA -0.190 4.146 4.340 -0.007 0.000 0.207 419 L C 2.456 179.295 176.870 -0.051 0.000 1.078 419 L CA 2.048 56.831 54.840 -0.095 0.000 0.749 419 L CB -0.769 41.253 42.059 -0.062 0.000 0.901 419 L HN 0.152 nan 8.230 nan 0.000 0.433 420 Q N -0.325 119.463 119.800 -0.020 0.000 2.050 420 Q HA -0.186 4.150 4.340 -0.007 0.000 0.202 420 Q C 2.085 178.095 176.000 0.018 0.000 0.980 420 Q CA 2.207 58.010 55.803 0.001 0.000 0.840 420 Q CB -0.544 28.217 28.738 0.038 0.000 0.898 420 Q HN 0.619 nan 8.270 nan 0.000 0.424 421 L N -0.116 121.146 121.223 0.065 0.000 2.141 421 L HA -0.129 4.207 4.340 -0.007 0.000 0.209 421 L C 2.412 179.338 176.870 0.094 0.000 1.094 421 L CA 1.248 56.176 54.840 0.147 0.000 0.763 421 L CB -0.398 41.772 42.059 0.185 0.000 0.908 421 L HN 0.202 nan 8.230 nan 0.000 0.437 422 K N 0.128 120.537 120.400 0.016 0.000 2.103 422 K HA -0.083 4.233 4.320 -0.007 0.000 0.204 422 K C 2.083 178.672 176.600 -0.018 0.000 1.052 422 K CA 1.047 57.334 56.287 -0.001 0.000 0.945 422 K CB -0.035 32.444 32.500 -0.036 0.000 0.722 422 K HN 0.290 nan 8.250 nan 0.000 0.443 423 L N 0.598 121.796 121.223 -0.041 0.000 2.131 423 L HA -0.099 4.236 4.340 -0.007 0.000 0.206 423 L C 2.035 178.837 176.870 -0.112 0.000 1.087 423 L CA 0.747 55.549 54.840 -0.064 0.000 0.767 423 L CB -0.242 41.781 42.059 -0.061 0.000 0.917 423 L HN 0.141 nan 8.230 nan 0.000 0.441 424 N N -1.162 117.437 118.700 -0.168 0.000 2.395 424 N HA -0.075 4.661 4.740 -0.007 0.000 0.175 424 N C 0.401 175.553 175.510 -0.595 0.000 1.029 424 N CA 0.822 53.645 53.050 -0.379 0.000 0.897 424 N CB 0.357 38.580 38.487 -0.440 0.000 0.991 424 N HN 0.241 nan 8.380 nan 0.000 0.441 425 H N -0.907 118.141 119.070 -0.036 0.000 2.511 425 H HA 0.229 4.780 4.556 -0.007 0.000 0.228 425 H C -1.807 173.507 175.328 -0.024 0.000 1.424 425 H CA -1.141 54.887 56.048 -0.034 0.000 1.321 425 H CB 1.231 30.970 29.762 -0.037 0.000 1.720 425 H HN 0.251 nan 8.280 nan 0.000 0.512 426 P HA -0.167 nan 4.420 nan 0.000 0.218 426 P C 1.111 178.429 177.300 0.030 0.000 1.146 426 P CA 1.231 64.343 63.100 0.021 0.000 0.813 426 P CB 0.699 32.395 31.700 -0.007 0.000 0.778 427 E N -0.585 119.637 120.200 0.036 0.000 2.474 427 E HA 0.061 4.407 4.350 -0.007 0.000 0.194 427 E C 0.588 177.205 176.600 0.027 0.000 1.041 427 E CA -0.016 56.400 56.400 0.026 0.000 0.874 427 E CB -0.235 29.476 29.700 0.018 0.000 0.914 427 E HN -0.007 nan 8.360 nan 0.000 0.498 428 S N 1.104 116.830 115.700 0.043 0.000 2.423 428 S HA 0.091 4.556 4.470 -0.007 0.000 0.302 428 S C -0.125 174.485 174.600 0.017 0.000 1.143 428 S CA -0.462 57.746 58.200 0.013 0.000 1.080 428 S CB -0.329 62.861 63.200 -0.016 0.000 1.081 428 S HN 0.258 nan 8.310 nan 0.000 0.522 429 S N 5.319 121.025 115.700 0.011 0.000 2.544 429 S HA 0.074 4.540 4.470 -0.007 0.000 0.290 429 S C 0.432 175.049 174.600 0.027 0.000 1.276 429 S CA -0.320 57.892 58.200 0.020 0.000 1.075 429 S CB 0.320 63.528 63.200 0.014 0.000 0.849 429 S HN 0.778 nan 8.310 nan 0.000 0.494 430 Q N -0.075 119.756 119.800 0.051 0.000 2.461 430 Q HA -0.202 4.134 4.340 -0.007 0.000 0.273 430 Q C 0.599 176.646 176.000 0.077 0.000 1.163 430 Q CA 0.784 56.631 55.803 0.073 0.000 0.929 430 Q CB -2.197 26.572 28.738 0.051 0.000 1.334 430 Q HN 0.839 nan 8.270 nan 0.000 0.499 431 L N -0.573 120.694 121.223 0.074 0.000 2.013 431 L HA -0.145 4.190 4.340 -0.007 0.000 0.212 431 L C 1.868 178.815 176.870 0.128 0.000 1.073 431 L CA 2.356 57.225 54.840 0.048 0.000 0.753 431 L CB -0.618 41.448 42.059 0.011 0.000 0.890 431 L HN 0.381 nan 8.230 nan 0.000 0.432 432 F N 0.412 120.380 119.950 0.030 0.000 2.043 432 F HA -0.301 4.221 4.527 -0.007 0.000 0.297 432 F C 2.359 178.204 175.800 0.075 0.000 1.121 432 F CA 1.865 59.902 58.000 0.062 0.000 1.199 432 F CB -1.032 38.005 39.000 0.061 0.000 0.968 432 F HN 0.171 nan 8.300 nan 0.000 0.478 433 A N 0.118 122.942 122.820 0.007 0.000 1.902 433 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 433 A C 2.272 179.824 177.584 -0.053 0.000 1.181 433 A CA 1.908 53.888 52.037 -0.095 0.000 0.623 433 A CB -0.725 18.280 19.000 0.007 0.000 0.818 433 A HN 0.497 nan 8.150 nan 0.000 0.443 434 K N -0.950 119.450 120.400 -0.001 0.000 2.097 434 K HA -0.100 4.216 4.320 -0.007 0.000 0.206 434 K C 1.737 178.362 176.600 0.043 0.000 1.049 434 K CA 1.226 57.520 56.287 0.012 0.000 0.933 434 K CB -0.334 32.162 32.500 -0.007 0.000 0.717 434 K HN 0.320 nan 8.250 nan 0.000 0.442 435 L N 1.032 122.281 121.223 0.042 0.000 2.093 435 L HA -0.119 4.217 4.340 -0.007 0.000 0.208 435 L C 2.065 179.084 176.870 0.248 0.000 1.085 435 L CA 1.383 56.316 54.840 0.156 0.000 0.755 435 L CB -0.387 41.781 42.059 0.182 0.000 0.904 435 L HN 0.135 nan 8.230 nan 0.000 0.435 436 L N -1.413 119.825 121.223 0.025 0.000 2.083 436 L HA -0.234 4.102 4.340 -0.007 0.000 0.209 436 L C 2.568 179.478 176.870 0.066 0.000 1.083 436 L CA 1.052 55.884 54.840 -0.013 0.000 0.752 436 L CB -0.605 41.322 42.059 -0.220 0.000 0.899 436 L HN 0.311 nan 8.230 nan 0.000 0.433 437 Q N 0.714 120.553 119.800 0.064 0.000 2.096 437 Q HA -0.205 4.131 4.340 -0.007 0.000 0.204 437 Q C 2.121 178.216 176.000 0.159 0.000 0.982 437 Q CA 1.641 57.495 55.803 0.085 0.000 0.850 437 Q CB -0.019 28.761 28.738 0.070 0.000 0.901 437 Q HN 0.120 nan 8.270 nan 0.000 0.422 438 K N -0.152 120.400 120.400 0.253 0.000 2.147 438 K HA -0.081 4.235 4.320 -0.007 0.000 0.205 438 K C 2.040 178.854 176.600 0.356 0.000 1.049 438 K CA 1.418 57.937 56.287 0.388 0.000 0.936 438 K CB -0.367 32.472 32.500 0.564 0.000 0.722 438 K HN 0.416 nan 8.250 nan 0.000 0.446 439 M N 0.413 120.200 119.600 0.311 0.000 2.086 439 M HA -0.170 4.306 4.480 -0.007 0.000 0.261 439 M C 2.321 178.668 176.300 0.080 0.000 1.067 439 M CA 2.322 57.708 55.300 0.142 0.000 1.116 439 M CB -0.821 31.784 32.600 0.007 0.000 1.348 439 M HN 0.268 nan 8.290 nan 0.000 0.407 440 T N -1.818 112.783 114.554 0.079 0.000 2.746 440 T HA -0.159 4.186 4.350 -0.007 0.000 0.267 440 T C 1.354 176.084 174.700 0.050 0.000 1.039 440 T CA 1.639 63.770 62.100 0.052 0.000 1.142 440 T CB -0.617 68.276 68.868 0.043 0.000 0.866 440 T HN 0.229 nan 8.240 nan 0.000 0.444 441 D N 1.694 122.144 120.400 0.084 0.000 2.133 441 D HA -0.057 4.579 4.640 -0.007 0.000 0.195 441 D C 2.142 178.422 176.300 -0.034 0.000 0.997 441 D CA 0.916 54.958 54.000 0.069 0.000 0.840 441 D CB -0.584 40.323 40.800 0.179 0.000 0.947 441 D HN 0.377 nan 8.370 nan 0.000 0.452 442 L N 0.422 121.599 121.223 -0.077 0.000 2.081 442 L HA -0.199 4.136 4.340 -0.007 0.000 0.212 442 L C 2.596 179.431 176.870 -0.057 0.000 1.080 442 L CA 1.219 55.947 54.840 -0.188 0.000 0.754 442 L CB -0.245 41.737 42.059 -0.127 0.000 0.893 442 L HN 0.010 nan 8.230 nan 0.000 0.433 443 R N -0.608 119.892 120.500 0.001 0.000 2.096 443 R HA -0.170 4.166 4.340 -0.007 0.000 0.235 443 R C 2.328 178.626 176.300 -0.002 0.000 1.127 443 R CA 1.101 57.223 56.100 0.037 0.000 0.968 443 R CB -0.271 30.052 30.300 0.038 0.000 0.861 443 R HN 0.435 nan 8.270 nan 0.000 0.440 444 Q N 0.631 120.415 119.800 -0.026 0.000 2.079 444 Q HA -0.071 4.265 4.340 -0.007 0.000 0.200 444 Q C 2.236 178.211 176.000 -0.041 0.000 0.974 444 Q CA 1.197 56.980 55.803 -0.034 0.000 0.840 444 Q CB -0.271 28.454 28.738 -0.022 0.000 0.898 444 Q HN 0.429 nan 8.270 nan 0.000 0.430 445 I N 0.190 120.709 120.570 -0.084 0.000 2.163 445 I HA -0.264 3.902 4.170 -0.007 0.000 0.243 445 I C 2.282 178.357 176.117 -0.069 0.000 1.085 445 I CA 1.001 62.211 61.300 -0.150 0.000 1.347 445 I CB -0.447 37.347 38.000 -0.343 0.000 1.044 445 I HN -0.007 nan 8.210 nan 0.000 0.408 446 V N 0.476 120.421 119.914 0.051 0.000 2.295 446 V HA -0.299 3.817 4.120 -0.007 0.000 0.246 446 V C 2.525 178.720 176.094 0.169 0.000 1.049 446 V CA 2.506 64.928 62.300 0.203 0.000 1.024 446 V CB -0.913 31.071 31.823 0.268 0.000 0.648 446 V HN 0.465 nan 8.190 nan 0.000 0.447 447 T N -0.702 113.896 114.554 0.074 0.000 2.665 447 T HA -0.293 4.053 4.350 -0.007 0.000 0.268 447 T C 1.899 176.618 174.700 0.032 0.000 1.035 447 T CA 2.099 64.212 62.100 0.020 0.000 1.151 447 T CB -0.251 68.581 68.868 -0.060 0.000 0.862 447 T HN 0.597 nan 8.240 nan 0.000 0.438 448 E N -0.590 119.625 120.200 0.024 0.000 2.077 448 E HA -0.210 4.136 4.350 -0.007 0.000 0.193 448 E C 2.074 178.708 176.600 0.057 0.000 0.989 448 E CA 1.219 57.626 56.400 0.012 0.000 0.800 448 E CB -0.068 29.630 29.700 -0.003 0.000 0.746 448 E HN 0.611 nan 8.360 nan 0.000 0.452 449 H N -0.618 118.469 119.070 0.029 0.000 2.326 449 H HA -0.076 4.476 4.556 -0.007 0.000 0.301 449 H C 1.954 177.357 175.328 0.125 0.000 1.081 449 H CA 1.778 57.907 56.048 0.136 0.000 1.334 449 H CB -0.056 29.770 29.762 0.107 0.000 1.385 449 H HN 0.003 nan 8.280 nan 0.000 0.504 450 V N 1.492 121.497 119.914 0.151 0.000 2.343 450 V HA -0.310 3.806 4.120 -0.007 0.000 0.247 450 V C 2.446 178.509 176.094 -0.052 0.000 1.051 450 V CA 2.206 64.516 62.300 0.017 0.000 1.036 450 V CB -0.649 31.236 31.823 0.103 0.000 0.654 450 V HN 0.710 nan 8.190 nan 0.000 0.451 451 Q N -0.348 119.429 119.800 -0.038 0.000 2.224 451 Q HA -0.135 4.200 4.340 -0.007 0.000 0.203 451 Q C 2.118 178.032 176.000 -0.144 0.000 0.970 451 Q CA 1.651 57.407 55.803 -0.079 0.000 0.865 451 Q CB -0.370 28.328 28.738 -0.067 0.000 0.922 451 Q HN 0.542 nan 8.270 nan 0.000 0.445 452 L N -0.124 120.985 121.223 -0.190 0.000 2.131 452 L HA -0.104 4.232 4.340 -0.007 0.000 0.206 452 L C 2.121 178.823 176.870 -0.280 0.000 1.087 452 L CA 0.203 54.822 54.840 -0.368 0.000 0.767 452 L CB -0.238 41.409 42.059 -0.687 0.000 0.917 452 L HN 0.217 nan 8.230 nan 0.000 0.441 453 L N -0.375 120.782 121.223 -0.109 0.000 2.141 453 L HA -0.168 4.167 4.340 -0.007 0.000 0.209 453 L C 2.687 179.485 176.870 -0.120 0.000 1.094 453 L CA 1.557 56.365 54.840 -0.053 0.000 0.763 453 L CB -0.942 41.016 42.059 -0.168 0.000 0.908 453 L HN 0.283 nan 8.230 nan 0.000 0.437 454 Q N -0.865 118.857 119.800 -0.129 0.000 2.084 454 Q HA -0.136 4.200 4.340 -0.007 0.000 0.202 454 Q C 2.380 178.305 176.000 -0.125 0.000 0.978 454 Q CA 1.442 57.181 55.803 -0.106 0.000 0.844 454 Q CB -0.672 28.015 28.738 -0.086 0.000 0.898 454 Q HN 0.352 nan 8.270 nan 0.000 0.426 455 V N 1.551 121.362 119.914 -0.172 0.000 2.255 455 V HA -0.275 3.841 4.120 -0.007 0.000 0.247 455 V C 2.416 178.384 176.094 -0.209 0.000 1.051 455 V CA 1.744 63.924 62.300 -0.200 0.000 1.018 455 V CB -0.655 31.005 31.823 -0.273 0.000 0.641 455 V HN 0.280 nan 8.190 nan 0.000 0.445 456 I N -0.014 120.400 120.570 -0.261 0.000 2.208 456 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 456 I C 2.579 178.617 176.117 -0.132 0.000 1.097 456 I CA 1.906 63.052 61.300 -0.257 0.000 1.363 456 I CB -0.425 37.388 38.000 -0.312 0.000 1.051 456 I HN 0.286 nan 8.210 nan 0.000 0.413 457 K N 1.645 121.988 120.400 -0.094 0.000 2.097 457 K HA -0.163 4.153 4.320 -0.007 0.000 0.206 457 K C 1.909 178.479 176.600 -0.049 0.000 1.049 457 K CA 1.624 57.882 56.287 -0.048 0.000 0.933 457 K CB -0.056 32.419 32.500 -0.041 0.000 0.717 457 K HN 0.191 nan 8.250 nan 0.000 0.442 458 K N -0.944 119.414 120.400 -0.070 0.000 2.186 458 K HA -0.006 4.310 4.320 -0.007 0.000 0.202 458 K C 1.632 178.194 176.600 -0.063 0.000 1.052 458 K CA 1.511 57.761 56.287 -0.062 0.000 0.965 458 K CB 0.198 32.657 32.500 -0.069 0.000 0.746 458 K HN 0.417 nan 8.250 nan 0.000 0.457 459 T N -2.348 112.155 114.554 -0.085 0.000 3.054 459 T HA 0.125 4.471 4.350 -0.007 0.000 0.255 459 T C 0.502 175.168 174.700 -0.058 0.000 1.035 459 T CA -0.061 61.992 62.100 -0.078 0.000 0.941 459 T CB 0.337 69.139 68.868 -0.110 0.000 1.026 459 T HN -0.145 nan 8.240 nan 0.000 0.533 460 E N 1.961 122.132 120.200 -0.049 0.000 3.786 460 E HA 0.252 4.598 4.350 -0.007 0.000 0.215 460 E C 1.302 177.900 176.600 -0.003 0.000 1.188 460 E CA -0.045 56.347 56.400 -0.014 0.000 1.248 460 E CB 0.285 29.986 29.700 0.001 0.000 1.260 460 E HN 0.430 nan 8.360 nan 0.000 0.426 461 T N -1.533 113.017 114.554 -0.007 0.000 2.918 461 T HA -0.217 4.129 4.350 -0.007 0.000 0.271 461 T C 1.169 175.876 174.700 0.010 0.000 1.104 461 T CA 1.602 63.702 62.100 -0.001 0.000 1.114 461 T CB -0.057 68.808 68.868 -0.005 0.000 0.855 461 T HN 0.272 nan 8.240 nan 0.000 0.518 462 D N -0.436 119.974 120.400 0.017 0.000 2.350 462 D HA 0.140 4.776 4.640 -0.007 0.000 0.213 462 D C 0.789 177.110 176.300 0.036 0.000 1.031 462 D CA -0.105 53.909 54.000 0.024 0.000 0.861 462 D CB -0.282 40.532 40.800 0.023 0.000 0.926 462 D HN 0.417 nan 8.370 nan 0.000 0.520 463 M N 0.722 120.348 119.600 0.044 0.000 2.342 463 M HA 0.310 4.786 4.480 -0.007 0.000 0.332 463 M C -0.247 176.095 176.300 0.070 0.000 1.166 463 M CA -0.282 55.059 55.300 0.069 0.000 1.086 463 M CB 1.749 34.401 32.600 0.086 0.000 1.541 463 M HN 0.044 nan 8.290 nan 0.000 0.462 464 S N 1.930 117.685 115.700 0.092 0.000 2.570 464 S HA 0.675 5.140 4.470 -0.007 0.000 0.270 464 S C -1.329 173.340 174.600 0.115 0.000 1.149 464 S CA -1.093 57.158 58.200 0.084 0.000 0.837 464 S CB 1.218 64.448 63.200 0.050 0.000 1.124 464 S HN 0.429 nan 8.310 nan 0.000 0.465 465 L N 3.107 124.400 121.223 0.116 0.000 2.421 465 L HA 0.459 4.795 4.340 -0.007 0.000 0.263 465 L C 1.032 177.952 176.870 0.083 0.000 1.122 465 L CA -0.156 54.759 54.840 0.125 0.000 0.804 465 L CB 0.198 42.352 42.059 0.159 0.000 1.150 465 L HN 0.950 nan 8.230 nan 0.000 0.457 466 H N 3.478 122.503 119.070 -0.076 0.000 3.016 466 H HA -0.023 4.529 4.556 -0.008 0.000 0.345 466 H C -1.868 173.434 175.328 -0.044 0.000 1.066 466 H CA -0.908 55.069 56.048 -0.119 0.000 1.390 466 H CB 0.970 30.579 29.762 -0.254 0.000 1.344 466 H HN 0.367 nan 8.280 nan 0.000 0.605 467 P HA -0.229 nan 4.420 nan 0.000 0.216 467 P C 2.086 179.481 177.300 0.158 0.000 1.157 467 P CA 0.971 64.051 63.100 -0.033 0.000 0.880 467 P CB 0.175 31.766 31.700 -0.182 0.000 0.791 468 L N -1.336 120.115 121.223 0.381 0.000 2.079 468 L HA -0.169 4.167 4.340 -0.007 0.000 0.210 468 L C 1.965 178.881 176.870 0.076 0.000 1.081 468 L CA 2.070 57.014 54.840 0.173 0.000 0.752 468 L CB -1.118 40.998 42.059 0.095 0.000 0.896 468 L HN -0.013 nan 8.230 nan 0.000 0.433 469 L N -0.433 120.864 121.223 0.123 0.000 2.109 469 L HA -0.168 4.168 4.340 -0.007 0.000 0.207 469 L C 2.678 179.665 176.870 0.194 0.000 1.086 469 L CA 1.331 56.237 54.840 0.110 0.000 0.760 469 L CB -0.804 41.369 42.059 0.189 0.000 0.910 469 L HN 0.271 nan 8.230 nan 0.000 0.437 470 Q N -0.496 119.413 119.800 0.181 0.000 2.084 470 Q HA -0.258 4.078 4.340 -0.007 0.000 0.202 470 Q C 2.186 178.250 176.000 0.108 0.000 0.978 470 Q CA 1.692 57.591 55.803 0.161 0.000 0.844 470 Q CB -0.209 28.588 28.738 0.100 0.000 0.898 470 Q HN 0.594 nan 8.270 nan 0.000 0.426 471 E N 0.836 121.071 120.200 0.059 0.000 2.106 471 E HA -0.172 4.174 4.350 -0.007 0.000 0.192 471 E C 1.887 178.470 176.600 -0.029 0.000 0.984 471 E CA 0.647 57.057 56.400 0.017 0.000 0.806 471 E CB 0.024 29.729 29.700 0.009 0.000 0.750 471 E HN 0.348 nan 8.360 nan 0.000 0.458 472 I N -0.029 120.492 120.570 -0.081 0.000 2.286 472 I HA -0.242 3.924 4.170 -0.007 0.000 0.245 472 I C 1.729 177.701 176.117 -0.241 0.000 1.104 472 I CA 0.990 62.166 61.300 -0.206 0.000 1.397 472 I CB -0.149 37.672 38.000 -0.298 0.000 1.072 472 I HN 0.190 nan 8.210 nan 0.000 0.417 473 Y N 1.034 121.321 120.300 -0.022 0.000 2.457 473 Y HA -0.084 4.462 4.550 -0.008 0.000 0.292 473 Y C 1.483 177.361 175.900 -0.036 0.000 1.125 473 Y CA 0.190 58.270 58.100 -0.033 0.000 1.254 473 Y CB 0.009 38.471 38.460 0.003 0.000 1.012 473 Y HN 0.065 nan 8.280 nan 0.000 0.555 474 K N 1.477 121.942 120.400 0.108 0.000 2.368 474 K HA -0.035 4.281 4.320 -0.007 0.000 0.282 474 K C -0.559 176.059 176.600 0.030 0.000 1.035 474 K CA 0.126 56.454 56.287 0.069 0.000 0.973 474 K CB 0.339 32.872 32.500 0.054 0.000 0.957 474 K HN 0.198 nan 8.250 nan 0.000 0.474 475 D N 1.863 122.291 120.400 0.047 0.000 2.800 475 D HA -0.199 4.437 4.640 -0.007 0.000 0.232 475 D C -0.668 175.650 176.300 0.029 0.000 1.137 475 D CA 0.783 54.813 54.000 0.050 0.000 0.718 475 D CB -0.995 39.830 40.800 0.043 0.000 1.084 475 D HN 0.571 nan 8.370 nan 0.000 0.432 476 L N 0.973 122.200 121.223 0.006 0.000 2.255 476 L HA 0.238 4.573 4.340 -0.007 0.000 0.289 476 L C 0.055 177.015 176.870 0.150 0.000 1.046 476 L CA -0.457 54.298 54.840 -0.142 0.000 0.816 476 L CB 0.165 42.151 42.059 -0.122 0.000 1.197 476 L HN 0.082 nan 8.230 nan 0.000 0.427 477 Y N 0.000 120.489 120.300 0.315 0.000 2.660 477 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 477 Y CA 0.000 58.249 58.100 0.249 0.000 1.940 477 Y CB 0.000 38.588 38.460 0.213 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758