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 2vv0_1_B DATA FIRST_RESID 208 DATA SEQUENCE SADLRALAKH LYDSYIKSFP LTKAKARAIL TGKXXDKSPF VIYDMNSLMM DATA SEQUENCE GEDKIKXXXX XXXXXXXKEV AIRIFQGCQF RSVEAVQEIT EYAKSIPGFV DATA SEQUENCE NLDLNDQVTL LKYGVHEIIY TMLASLMNKD GVLISEGQGF MTREFLKSLR DATA SEQUENCE KPFGDFMEPK FEFAVKFNAL ELDDSDLAIF IAVIILSGDR PGLLNVKPIE DATA SEQUENCE DIQDNLLQAL ELQLKLNHPE SSQLFAKLLQ KMTDLRQIVT EHVQLLQVIK DATA SEQUENCE KTETXXXXHP LLQEIYKDL 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.598 174.600 -0.004 0.000 1.055 208 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 208 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 209 A N 3.155 125.974 122.820 -0.002 0.000 2.125 209 A HA -0.011 4.311 4.320 0.004 0.000 0.219 209 A C 1.512 179.099 177.584 0.006 0.000 1.156 209 A CA 2.128 54.166 52.037 0.002 0.000 0.671 209 A CB -0.787 18.214 19.000 0.002 0.000 0.794 209 A HN 0.913 nan 8.150 nan 0.000 0.459 210 D N -0.400 120.002 120.400 0.004 0.000 2.137 210 D HA -0.055 4.588 4.640 0.004 0.000 0.202 210 D C 1.810 178.117 176.300 0.011 0.000 0.970 210 D CA 0.904 54.907 54.000 0.005 0.000 0.837 210 D CB -0.109 40.692 40.800 0.002 0.000 0.981 210 D HN 0.413 nan 8.370 nan 0.000 0.475 211 L N -0.070 121.158 121.223 0.009 0.000 2.109 211 L HA -0.019 4.324 4.340 0.004 0.000 0.207 211 L C 2.639 179.523 176.870 0.023 0.000 1.086 211 L CA 0.536 55.385 54.840 0.014 0.000 0.760 211 L CB -0.424 41.635 42.059 0.000 0.000 0.910 211 L HN 0.037 nan 8.230 nan 0.000 0.437 212 R N 0.427 120.936 120.500 0.016 0.000 2.081 212 R HA -0.107 4.235 4.340 0.004 0.000 0.235 212 R C 2.330 178.655 176.300 0.041 0.000 1.131 212 R CA 1.512 57.624 56.100 0.019 0.000 0.960 212 R CB -0.706 29.599 30.300 0.009 0.000 0.856 212 R HN 0.367 nan 8.270 nan 0.000 0.436 213 A N 1.267 124.112 122.820 0.042 0.000 1.873 213 A HA -0.137 4.185 4.320 0.004 0.000 0.215 213 A C 2.179 179.821 177.584 0.097 0.000 1.186 213 A CA 0.967 53.041 52.037 0.060 0.000 0.616 213 A CB -0.580 18.441 19.000 0.035 0.000 0.823 213 A HN 0.205 nan 8.150 nan 0.000 0.442 214 L N 0.059 121.328 121.223 0.076 0.000 2.043 214 L HA -0.163 4.180 4.340 0.004 0.000 0.212 214 L C 2.662 179.633 176.870 0.169 0.000 1.075 214 L CA 2.326 57.230 54.840 0.108 0.000 0.752 214 L CB -0.996 41.106 42.059 0.072 0.000 0.891 214 L HN 0.377 nan 8.230 nan 0.000 0.432 215 A N -0.858 122.038 122.820 0.127 0.000 1.883 215 A HA -0.230 4.092 4.320 0.004 0.000 0.217 215 A C 2.413 180.102 177.584 0.176 0.000 1.186 215 A CA 1.891 54.009 52.037 0.134 0.000 0.624 215 A CB -0.645 18.401 19.000 0.076 0.000 0.822 215 A HN 0.385 nan 8.150 nan 0.000 0.444 216 K N -0.690 119.805 120.400 0.158 0.000 2.026 216 K HA -0.223 4.099 4.320 0.004 0.000 0.208 216 K C 1.952 178.700 176.600 0.246 0.000 1.048 216 K CA 2.184 58.585 56.287 0.190 0.000 0.929 216 K CB -0.660 31.922 32.500 0.137 0.000 0.713 216 K HN 0.726 nan 8.250 nan 0.000 0.439 217 H N 0.716 119.863 119.070 0.130 0.000 2.319 217 H HA -0.081 4.477 4.556 0.004 0.000 0.297 217 H C 2.087 177.505 175.328 0.149 0.000 1.097 217 H CA 2.303 58.419 56.048 0.112 0.000 1.285 217 H CB -0.250 29.555 29.762 0.071 0.000 1.368 217 H HN 0.097 nan 8.280 nan 0.000 0.495 218 L N -1.063 120.273 121.223 0.189 0.000 2.056 218 L HA -0.168 4.175 4.340 0.004 0.000 0.207 218 L C 2.294 179.342 176.870 0.297 0.000 1.078 218 L CA 1.369 56.344 54.840 0.225 0.000 0.749 218 L CB -0.648 41.591 42.059 0.301 0.000 0.901 218 L HN 0.327 nan 8.230 nan 0.000 0.433 219 Y N 1.354 121.736 120.300 0.136 0.000 2.114 219 Y HA -0.299 4.253 4.550 0.004 0.000 0.284 219 Y C 2.324 178.322 175.900 0.165 0.000 1.143 219 Y CA 1.793 59.960 58.100 0.112 0.000 1.135 219 Y CB -0.315 38.180 38.460 0.058 0.000 0.980 219 Y HN 0.215 nan 8.280 nan 0.000 0.499 220 D N -0.686 119.749 120.400 0.058 0.000 2.092 220 D HA -0.228 4.415 4.640 0.004 0.000 0.193 220 D C 2.470 178.730 176.300 -0.067 0.000 0.994 220 D CA 1.788 55.759 54.000 -0.049 0.000 0.828 220 D CB -0.833 39.981 40.800 0.022 0.000 0.963 220 D HN 0.381 nan 8.370 nan 0.000 0.450 221 S N -0.633 115.040 115.700 -0.045 0.000 2.359 221 S HA -0.251 4.221 4.470 0.004 0.000 0.224 221 S C 2.086 176.775 174.600 0.149 0.000 1.035 221 S CA 1.153 59.352 58.200 -0.002 0.000 1.018 221 S CB -0.592 62.559 63.200 -0.082 0.000 0.876 221 S HN 0.357 nan 8.310 nan 0.000 0.448 222 Y N 1.563 121.945 120.300 0.136 0.000 2.128 222 Y HA -0.124 4.428 4.550 0.004 0.000 0.284 222 Y C 2.004 177.891 175.900 -0.021 0.000 1.154 222 Y CA 1.872 60.002 58.100 0.050 0.000 1.149 222 Y CB -0.349 38.112 38.460 0.000 0.000 0.976 222 Y HN 0.263 nan 8.280 nan 0.000 0.505 223 I N 1.094 121.673 120.570 0.016 0.000 2.361 223 I HA -0.258 3.914 4.170 0.004 0.000 0.251 223 I C 2.341 178.382 176.117 -0.127 0.000 1.133 223 I CA 1.745 62.980 61.300 -0.108 0.000 1.413 223 I CB -1.201 36.654 38.000 -0.240 0.000 1.073 223 I HN 0.355 nan 8.210 nan 0.000 0.424 224 K N 0.372 120.698 120.400 -0.125 0.000 2.167 224 K HA -0.041 4.282 4.320 0.004 0.000 0.203 224 K C 2.054 178.527 176.600 -0.212 0.000 1.052 224 K CA 1.210 57.418 56.287 -0.132 0.000 0.956 224 K CB 0.178 32.618 32.500 -0.100 0.000 0.735 224 K HN 0.061 nan 8.250 nan 0.000 0.451 225 S N -0.089 115.406 115.700 -0.342 0.000 2.425 225 S HA 0.124 4.596 4.470 0.004 0.000 0.225 225 S C -0.218 173.869 174.600 -0.856 0.000 1.024 225 S CA 0.281 58.104 58.200 -0.629 0.000 0.951 225 S CB 0.038 62.734 63.200 -0.840 0.000 0.796 225 S HN 0.161 nan 8.310 nan 0.000 0.498 226 F N 2.169 121.926 119.950 -0.321 0.000 2.402 226 F HA 0.392 4.922 4.527 0.004 0.000 0.355 226 F C -1.377 174.280 175.800 -0.238 0.000 1.123 226 F CA -2.581 55.216 58.000 -0.337 0.000 1.021 226 F CB 0.989 39.643 39.000 -0.577 0.000 1.160 226 F HN -0.080 nan 8.300 nan 0.000 0.451 227 P HA -0.164 nan 4.420 nan 0.000 0.213 227 P C 0.434 177.736 177.300 0.004 0.000 1.170 227 P CA 1.119 64.209 63.100 -0.017 0.000 0.898 227 P CB 0.852 32.546 31.700 -0.010 0.000 0.787 228 L N 1.678 122.910 121.223 0.016 0.000 2.295 228 L HA 0.150 4.492 4.340 0.004 0.000 0.288 228 L C 0.827 177.704 176.870 0.011 0.000 1.079 228 L CA -0.309 54.543 54.840 0.020 0.000 0.830 228 L CB 0.637 42.711 42.059 0.026 0.000 1.200 228 L HN 0.157 nan 8.230 nan 0.000 0.438 229 T N 0.040 114.616 114.554 0.037 0.000 2.824 229 T HA 0.135 4.488 4.350 0.004 0.000 0.277 229 T C 0.981 175.741 174.700 0.099 0.000 0.975 229 T CA -0.646 61.501 62.100 0.079 0.000 0.966 229 T CB 1.579 70.527 68.868 0.133 0.000 1.054 229 T HN 0.577 nan 8.240 nan 0.000 0.533 230 K N -0.097 120.392 120.400 0.147 0.000 2.155 230 K HA 0.039 4.361 4.320 0.004 0.000 0.203 230 K C 2.368 179.033 176.600 0.107 0.000 1.052 230 K CA 0.911 57.273 56.287 0.125 0.000 0.948 230 K CB -0.726 31.860 32.500 0.143 0.000 0.728 230 K HN 0.694 nan 8.250 nan 0.000 0.448 231 A N 1.799 124.690 122.820 0.119 0.000 1.877 231 A HA -0.164 4.158 4.320 0.004 0.000 0.216 231 A C 1.898 179.528 177.584 0.077 0.000 1.186 231 A CA 1.509 53.604 52.037 0.096 0.000 0.620 231 A CB -0.327 18.740 19.000 0.112 0.000 0.822 231 A HN 0.246 nan 8.150 nan 0.000 0.443 232 K N -0.384 120.063 120.400 0.078 0.000 2.002 232 K HA -0.082 4.240 4.320 0.004 0.000 0.209 232 K C 2.389 179.025 176.600 0.061 0.000 1.048 232 K CA 1.169 57.493 56.287 0.062 0.000 0.930 232 K CB -0.445 32.090 32.500 0.058 0.000 0.714 232 K HN 0.417 nan 8.250 nan 0.000 0.438 233 A N 2.038 124.899 122.820 0.069 0.000 1.917 233 A HA -0.211 4.111 4.320 0.004 0.000 0.219 233 A C 2.139 179.766 177.584 0.071 0.000 1.182 233 A CA 1.480 53.562 52.037 0.075 0.000 0.633 233 A CB -0.381 18.668 19.000 0.080 0.000 0.819 233 A HN 0.156 nan 8.150 nan 0.000 0.448 234 R N -0.563 119.976 120.500 0.066 0.000 2.075 234 R HA -0.035 4.307 4.340 0.004 0.000 0.232 234 R C 2.465 178.787 176.300 0.037 0.000 1.126 234 R CA 1.412 57.544 56.100 0.054 0.000 0.963 234 R CB -1.326 29.006 30.300 0.053 0.000 0.858 234 R HN 0.540 nan 8.270 nan 0.000 0.435 235 A N 1.110 123.952 122.820 0.037 0.000 1.940 235 A HA -0.130 4.192 4.320 0.004 0.000 0.219 235 A C 2.308 179.900 177.584 0.014 0.000 1.176 235 A CA 1.292 53.343 52.037 0.024 0.000 0.631 235 A CB -0.501 18.516 19.000 0.029 0.000 0.814 235 A HN 0.215 nan 8.150 nan 0.000 0.446 236 I N -1.006 119.578 120.570 0.023 0.000 2.286 236 I HA -0.172 4.000 4.170 0.004 0.000 0.245 236 I C 1.852 177.956 176.117 -0.022 0.000 1.104 236 I CA 0.605 61.912 61.300 0.011 0.000 1.397 236 I CB -0.212 37.811 38.000 0.039 0.000 1.072 236 I HN 0.184 nan 8.210 nan 0.000 0.417 237 L N 0.512 121.731 121.223 -0.006 0.000 2.450 237 L HA -0.124 4.218 4.340 0.004 0.000 0.224 237 L C 2.039 178.869 176.870 -0.068 0.000 1.149 237 L CA 1.852 56.667 54.840 -0.043 0.000 0.816 237 L CB -1.362 40.715 42.059 0.031 0.000 0.932 237 L HN 0.504 nan 8.230 nan 0.000 0.449 238 T N -5.003 109.525 114.554 -0.042 0.000 3.364 238 T HA 0.576 4.929 4.350 0.004 0.000 0.179 238 T C 0.672 175.347 174.700 -0.041 0.000 0.939 238 T CA 0.255 62.331 62.100 -0.040 0.000 1.094 238 T CB 0.411 69.269 68.868 -0.017 0.000 1.532 238 T HN 0.092 nan 8.240 nan 0.000 0.346 239 G N 1.059 109.844 108.800 -0.024 0.000 2.753 239 G HA2 0.579 4.542 3.960 0.004 0.000 0.295 239 G HA3 0.579 4.542 3.960 0.004 0.000 0.295 239 G C -1.392 173.502 174.900 -0.010 0.000 1.437 239 G CA -0.559 44.528 45.100 -0.021 0.000 1.094 239 G HN 0.496 nan 8.290 nan 0.000 0.540 244 K N 2.618 123.023 120.400 0.010 0.000 2.319 244 K HA 0.118 4.440 4.320 0.004 0.000 0.277 244 K C -0.096 176.515 176.600 0.017 0.000 1.111 244 K CA 0.350 56.647 56.287 0.016 0.000 1.093 244 K CB 0.098 32.613 32.500 0.025 0.000 0.910 244 K HN 0.180 nan 8.250 nan 0.000 0.452 245 S N 5.895 121.600 115.700 0.007 0.000 2.562 245 S HA 0.242 4.714 4.470 0.004 0.000 0.281 245 S C -1.984 172.635 174.600 0.032 0.000 1.333 245 S CA -1.121 57.078 58.200 -0.002 0.000 1.052 245 S CB 0.479 63.663 63.200 -0.028 0.000 0.884 245 S HN 0.464 nan 8.310 nan 0.000 0.506 246 P HA 0.237 nan 4.420 nan 0.000 0.279 246 P C -0.666 176.720 177.300 0.142 0.000 1.252 246 P CA -0.656 62.515 63.100 0.118 0.000 0.811 246 P CB 0.392 32.178 31.700 0.143 0.000 1.035 247 F N 1.959 121.962 119.950 0.087 0.000 2.538 247 F HA 0.106 4.635 4.527 0.004 0.000 0.371 247 F C -0.111 175.779 175.800 0.150 0.000 1.087 247 F CA 0.255 58.310 58.000 0.091 0.000 1.250 247 F CB 0.448 39.484 39.000 0.061 0.000 1.110 247 F HN -0.016 nan 8.300 nan 0.000 0.570 248 V N 8.289 127.990 119.914 -0.356 0.000 2.350 248 V HA 0.254 4.376 4.120 0.004 0.000 0.276 248 V C 0.232 176.359 176.094 0.055 0.000 1.028 248 V CA -0.670 61.645 62.300 0.025 0.000 0.860 248 V CB 1.051 32.906 31.823 0.054 0.000 0.990 248 V HN 0.519 nan 8.190 nan 0.000 0.453 249 I N 6.423 127.109 120.570 0.194 0.000 2.307 249 I HA 0.269 4.441 4.170 0.004 0.000 0.289 249 I C 0.336 176.417 176.117 -0.060 0.000 1.021 249 I CA -0.272 61.034 61.300 0.010 0.000 1.224 249 I CB 0.616 38.635 38.000 0.031 0.000 1.376 249 I HN 0.856 nan 8.210 nan 0.000 0.470 250 Y N 3.377 123.559 120.300 -0.197 0.000 2.527 250 Y HA 0.406 4.958 4.550 0.004 0.000 0.247 250 Y C -0.196 175.562 175.900 -0.237 0.000 1.138 250 Y CA -0.769 57.250 58.100 -0.134 0.000 1.228 250 Y CB 0.161 38.595 38.460 -0.043 0.000 1.252 250 Y HN 0.537 nan 8.280 nan 0.000 0.531 251 D N -2.045 117.786 120.400 -0.950 0.000 2.992 251 D HA 0.095 4.738 4.640 0.004 0.000 0.349 251 D C 0.690 176.468 176.300 -0.870 0.000 1.393 251 D CA -0.576 53.005 54.000 -0.699 0.000 0.887 251 D CB 0.047 40.683 40.800 -0.273 0.000 1.447 251 D HN -0.122 nan 8.370 nan 0.000 0.524 252 M N 0.190 119.625 119.600 -0.275 0.000 2.086 252 M HA -0.023 4.459 4.480 0.004 0.000 0.261 252 M C 1.405 177.598 176.300 -0.179 0.000 1.067 252 M CA 1.782 57.014 55.300 -0.114 0.000 1.116 252 M CB -1.741 30.884 32.600 0.041 0.000 1.348 252 M HN 0.458 nan 8.290 nan 0.000 0.407 253 N N 0.826 119.419 118.700 -0.179 0.000 2.120 253 N HA -0.137 4.605 4.740 0.004 0.000 0.188 253 N C 1.805 177.215 175.510 -0.166 0.000 1.024 253 N CA 2.043 55.012 53.050 -0.134 0.000 0.852 253 N CB -0.427 38.005 38.487 -0.091 0.000 1.003 253 N HN 0.428 nan 8.380 nan 0.000 0.424 254 S N 0.729 116.227 115.700 -0.336 0.000 2.368 254 S HA -0.119 4.354 4.470 0.004 0.000 0.225 254 S C 1.890 176.446 174.600 -0.073 0.000 1.030 254 S CA 0.701 58.758 58.200 -0.239 0.000 0.999 254 S CB -0.720 62.042 63.200 -0.729 0.000 0.844 254 S HN 0.255 nan 8.310 nan 0.000 0.459 255 L N 1.111 122.180 121.223 -0.256 0.000 1.970 255 L HA 0.031 4.374 4.340 0.004 0.000 0.212 255 L C 2.554 179.362 176.870 -0.103 0.000 1.071 255 L CA 2.178 56.924 54.840 -0.157 0.000 0.751 255 L CB -0.960 41.011 42.059 -0.147 0.000 0.889 255 L HN 0.270 nan 8.230 nan 0.000 0.432 256 M N -0.986 118.560 119.600 -0.090 0.000 2.108 256 M HA -0.289 4.194 4.480 0.004 0.000 0.257 256 M C 2.321 178.561 176.300 -0.100 0.000 1.071 256 M CA 2.296 57.552 55.300 -0.074 0.000 1.093 256 M CB -0.536 32.032 32.600 -0.053 0.000 1.345 256 M HN 0.494 nan 8.290 nan 0.000 0.403 257 M N -1.302 118.241 119.600 -0.095 0.000 2.132 257 M HA -0.056 4.427 4.480 0.004 0.000 0.263 257 M C 1.991 178.084 176.300 -0.346 0.000 1.065 257 M CA 1.940 57.166 55.300 -0.123 0.000 1.122 257 M CB -0.720 31.895 32.600 0.025 0.000 1.365 257 M HN 0.367 nan 8.290 nan 0.000 0.411 258 G N 0.263 108.763 108.800 -0.499 0.000 2.505 258 G HA2 -0.286 3.677 3.960 0.004 0.000 0.220 258 G HA3 -0.286 3.677 3.960 0.004 0.000 0.220 258 G C 1.184 175.818 174.900 -0.444 0.000 1.145 258 G CA 1.326 45.938 45.100 -0.813 0.000 0.761 258 G HN 0.633 nan 8.290 nan 0.000 0.571 259 E N 0.269 120.315 120.200 -0.256 0.000 2.233 259 E HA -0.153 4.200 4.350 0.004 0.000 0.199 259 E C 1.873 178.369 176.600 -0.173 0.000 1.004 259 E CA 1.197 57.492 56.400 -0.176 0.000 0.819 259 E CB -0.005 29.621 29.700 -0.123 0.000 0.738 259 E HN 0.498 nan 8.360 nan 0.000 0.478 260 D N 0.051 120.331 120.400 -0.199 0.000 2.202 260 D HA -0.077 4.565 4.640 0.004 0.000 0.214 260 D C 1.863 178.062 176.300 -0.169 0.000 0.967 260 D CA 0.708 54.615 54.000 -0.154 0.000 0.871 260 D CB -0.016 40.708 40.800 -0.127 0.000 1.020 260 D HN -0.082 nan 8.370 nan 0.000 0.474 261 K N 1.004 121.248 120.400 -0.260 0.000 2.280 261 K HA -0.029 4.293 4.320 0.004 0.000 0.202 261 K C 1.360 177.859 176.600 -0.169 0.000 1.047 261 K CA 0.478 56.632 56.287 -0.221 0.000 0.942 261 K CB -0.057 32.236 32.500 -0.345 0.000 0.739 261 K HN 0.373 nan 8.250 nan 0.000 0.457 262 I N -5.174 115.278 120.570 -0.198 0.000 3.971 262 I HA 0.444 4.616 4.170 0.004 0.000 0.253 262 I C -0.577 175.472 176.117 -0.114 0.000 1.103 262 I CA -1.192 60.033 61.300 -0.124 0.000 1.343 262 I CB 1.454 39.386 38.000 -0.113 0.000 1.364 262 I HN -0.323 nan 8.210 nan 0.000 0.444 276 E N 0.953 121.129 120.200 -0.039 0.000 2.277 276 E HA 0.251 4.603 4.350 0.004 0.000 0.274 276 E C 0.822 177.376 176.600 -0.076 0.000 1.022 276 E CA -0.280 56.088 56.400 -0.053 0.000 0.853 276 E CB 1.234 30.895 29.700 -0.065 0.000 1.086 276 E HN 0.439 nan 8.360 nan 0.000 0.397 277 V N 2.216 122.095 119.914 -0.058 0.000 2.295 277 V HA -0.223 3.900 4.120 0.004 0.000 0.246 277 V C 2.118 178.138 176.094 -0.123 0.000 1.049 277 V CA 1.994 64.269 62.300 -0.043 0.000 1.024 277 V CB -1.361 30.479 31.823 0.029 0.000 0.648 277 V HN 0.733 nan 8.190 nan 0.000 0.447 278 A N 0.501 123.188 122.820 -0.222 0.000 1.972 278 A HA -0.050 4.272 4.320 0.004 0.000 0.219 278 A C 2.225 179.369 177.584 -0.732 0.000 1.169 278 A CA 2.113 53.884 52.037 -0.443 0.000 0.635 278 A CB -0.677 18.038 19.000 -0.475 0.000 0.810 278 A HN 0.596 nan 8.150 nan 0.000 0.446 279 I N -1.797 118.431 120.570 -0.569 0.000 2.500 279 I HA -0.119 4.053 4.170 0.004 0.000 0.252 279 I C 2.631 178.664 176.117 -0.141 0.000 1.142 279 I CA 0.889 61.935 61.300 -0.424 0.000 1.451 279 I CB -0.234 37.635 38.000 -0.219 0.000 1.093 279 I HN 0.220 nan 8.210 nan 0.000 0.430 280 R N 0.672 121.107 120.500 -0.110 0.000 2.148 280 R HA 0.032 4.374 4.340 0.004 0.000 0.223 280 R C 2.191 178.479 176.300 -0.019 0.000 1.088 280 R CA 0.974 57.044 56.100 -0.050 0.000 0.985 280 R CB 0.022 30.294 30.300 -0.046 0.000 0.880 280 R HN 0.325 nan 8.270 nan 0.000 0.451 281 I N -0.678 119.886 120.570 -0.010 0.000 2.406 281 I HA -0.206 3.966 4.170 0.004 0.000 0.249 281 I C 1.799 178.009 176.117 0.156 0.000 1.122 281 I CA 0.758 62.096 61.300 0.063 0.000 1.431 281 I CB -0.158 37.883 38.000 0.068 0.000 1.087 281 I HN 0.123 nan 8.210 nan 0.000 0.424 282 F N 2.410 122.361 119.950 0.003 0.000 2.134 282 F HA -0.281 4.249 4.527 0.004 0.000 0.299 282 F C 2.709 178.559 175.800 0.083 0.000 1.097 282 F CA 1.893 59.958 58.000 0.108 0.000 1.264 282 F CB -0.320 38.680 39.000 -0.000 0.000 1.001 282 F HN 0.138 nan 8.300 nan 0.000 0.479 283 Q N -0.627 119.205 119.800 0.052 0.000 2.369 283 Q HA 0.023 4.366 4.340 0.004 0.000 0.206 283 Q C 2.215 178.140 176.000 -0.124 0.000 0.963 283 Q CA 1.135 56.887 55.803 -0.085 0.000 0.894 283 Q CB -0.938 27.794 28.738 -0.011 0.000 0.965 283 Q HN 0.443 nan 8.270 nan 0.000 0.475 284 G N 1.019 109.786 108.800 -0.055 0.000 2.403 284 G HA2 -0.207 3.755 3.960 0.004 0.000 0.216 284 G HA3 -0.207 3.755 3.960 0.004 0.000 0.216 284 G C 1.357 176.264 174.900 0.011 0.000 1.154 284 G CA 0.783 45.863 45.100 -0.033 0.000 0.784 284 G HN 0.474 nan 8.290 nan 0.000 0.538 285 C N 0.162 119.462 119.300 -0.001 0.000 2.432 285 C HA 0.014 4.477 4.460 0.004 0.000 0.280 285 C C 2.902 177.866 174.990 -0.043 0.000 1.353 285 C CA 0.508 59.534 59.018 0.014 0.000 1.766 285 C CB -0.445 27.369 27.740 0.123 0.000 1.924 285 C HN 0.361 nan 8.230 nan 0.000 0.509 286 Q N -0.042 119.675 119.800 -0.138 0.000 2.020 286 Q HA -0.077 4.265 4.340 0.004 0.000 0.198 286 Q C 1.976 177.946 176.000 -0.048 0.000 0.974 286 Q CA 1.358 57.080 55.803 -0.135 0.000 0.829 286 Q CB -0.797 27.800 28.738 -0.236 0.000 0.894 286 Q HN 0.739 nan 8.270 nan 0.000 0.433 287 F N 1.695 121.483 119.950 -0.270 0.000 2.095 287 F HA -0.222 4.307 4.527 0.004 0.000 0.298 287 F C 2.311 178.108 175.800 -0.005 0.000 1.104 287 F CA 1.458 59.370 58.000 -0.147 0.000 1.232 287 F CB 0.010 38.895 39.000 -0.192 0.000 0.987 287 F HN -0.015 nan 8.300 nan 0.000 0.475 288 R N 0.552 121.170 120.500 0.196 0.000 2.096 288 R HA -0.113 4.230 4.340 0.004 0.000 0.235 288 R C 2.295 178.566 176.300 -0.047 0.000 1.127 288 R CA 1.652 57.805 56.100 0.090 0.000 0.968 288 R CB -0.989 29.358 30.300 0.079 0.000 0.861 288 R HN 0.328 nan 8.270 nan 0.000 0.440 289 S N 0.218 115.881 115.700 -0.061 0.000 2.368 289 S HA -0.108 4.365 4.470 0.004 0.000 0.224 289 S C 1.956 176.486 174.600 -0.116 0.000 1.029 289 S CA 1.316 59.447 58.200 -0.115 0.000 0.988 289 S CB -0.301 62.823 63.200 -0.128 0.000 0.838 289 S HN 0.395 nan 8.310 nan 0.000 0.462 290 V N 0.449 120.321 119.914 -0.070 0.000 2.759 290 V HA -0.057 4.065 4.120 0.004 0.000 0.256 290 V C 1.901 177.897 176.094 -0.162 0.000 1.080 290 V CA 1.763 64.007 62.300 -0.093 0.000 1.101 290 V CB -0.661 31.133 31.823 -0.049 0.000 0.698 290 V HN 0.392 nan 8.190 nan 0.000 0.477 291 E N 0.715 120.790 120.200 -0.209 0.000 2.072 291 E HA -0.040 4.312 4.350 0.004 0.000 0.190 291 E C 2.328 178.853 176.600 -0.124 0.000 0.982 291 E CA 1.158 57.434 56.400 -0.208 0.000 0.803 291 E CB -0.287 29.273 29.700 -0.234 0.000 0.755 291 E HN 0.702 nan 8.360 nan 0.000 0.453 292 A N 0.850 123.606 122.820 -0.106 0.000 1.877 292 A HA -0.183 4.139 4.320 0.004 0.000 0.216 292 A C 2.451 179.997 177.584 -0.063 0.000 1.186 292 A CA 1.809 53.804 52.037 -0.071 0.000 0.620 292 A CB -1.121 17.812 19.000 -0.112 0.000 0.822 292 A HN 0.324 nan 8.150 nan 0.000 0.443 293 V N -2.264 117.592 119.914 -0.098 0.000 2.392 293 V HA -0.278 3.844 4.120 0.004 0.000 0.249 293 V C 2.098 178.153 176.094 -0.066 0.000 1.059 293 V CA 2.415 64.666 62.300 -0.082 0.000 1.051 293 V CB -0.999 30.767 31.823 -0.095 0.000 0.658 293 V HN 0.495 nan 8.190 nan 0.000 0.455 294 Q N 0.572 120.321 119.800 -0.084 0.000 2.170 294 Q HA -0.161 4.181 4.340 0.004 0.000 0.203 294 Q C 2.250 178.191 176.000 -0.098 0.000 0.976 294 Q CA 2.244 57.995 55.803 -0.087 0.000 0.858 294 Q CB -0.307 28.371 28.738 -0.100 0.000 0.907 294 Q HN 0.851 nan 8.270 nan 0.000 0.433 295 E N 0.154 120.293 120.200 -0.102 0.000 2.047 295 E HA -0.085 4.267 4.350 0.004 0.000 0.191 295 E C 2.106 178.599 176.600 -0.178 0.000 0.987 295 E CA 0.667 56.952 56.400 -0.192 0.000 0.799 295 E CB -0.079 29.535 29.700 -0.143 0.000 0.752 295 E HN 0.293 nan 8.360 nan 0.000 0.449 296 I N 1.120 121.709 120.570 0.031 0.000 2.264 296 I HA -0.263 3.909 4.170 0.004 0.000 0.248 296 I C 2.305 178.448 176.117 0.043 0.000 1.111 296 I CA 1.052 62.436 61.300 0.141 0.000 1.382 296 I CB -0.396 37.665 38.000 0.102 0.000 1.060 296 I HN 0.128 nan 8.210 nan 0.000 0.418 297 T N -0.117 114.421 114.554 -0.026 0.000 2.737 297 T HA -0.225 4.128 4.350 0.004 0.000 0.265 297 T C 1.845 176.499 174.700 -0.075 0.000 1.038 297 T CA 1.490 63.562 62.100 -0.047 0.000 1.144 297 T CB -0.223 68.626 68.868 -0.030 0.000 0.866 297 T HN 0.443 nan 8.240 nan 0.000 0.434 298 E N -0.240 119.906 120.200 -0.090 0.000 2.110 298 E HA -0.182 4.170 4.350 0.004 0.000 0.193 298 E C 2.026 178.557 176.600 -0.114 0.000 0.988 298 E CA 0.943 57.280 56.400 -0.105 0.000 0.804 298 E CB -0.195 29.421 29.700 -0.139 0.000 0.745 298 E HN 0.594 nan 8.360 nan 0.000 0.458 299 Y N 0.965 121.121 120.300 -0.240 0.000 2.145 299 Y HA -0.185 4.367 4.550 0.004 0.000 0.286 299 Y C 2.156 177.958 175.900 -0.163 0.000 1.145 299 Y CA 1.762 59.746 58.100 -0.192 0.000 1.148 299 Y CB -0.762 37.622 38.460 -0.126 0.000 0.981 299 Y HN 0.119 nan 8.280 nan 0.000 0.507 300 A N 0.613 123.241 122.820 -0.320 0.000 1.892 300 A HA -0.267 4.055 4.320 0.004 0.000 0.218 300 A C 2.171 179.367 177.584 -0.647 0.000 1.188 300 A CA 2.208 53.837 52.037 -0.678 0.000 0.631 300 A CB -0.725 17.751 19.000 -0.873 0.000 0.822 300 A HN 0.539 nan 8.150 nan 0.000 0.447 301 K N 0.238 120.455 120.400 -0.304 0.000 2.519 301 K HA -0.072 4.250 4.320 0.004 0.000 0.196 301 K C 1.802 178.378 176.600 -0.040 0.000 1.041 301 K CA 1.119 57.390 56.287 -0.026 0.000 0.954 301 K CB -0.133 32.387 32.500 0.034 0.000 0.774 301 K HN 0.659 nan 8.250 nan 0.000 0.480 302 S N 0.069 115.666 115.700 -0.172 0.000 2.524 302 S HA 0.129 4.601 4.470 0.004 0.000 0.215 302 S C 0.634 175.228 174.600 -0.009 0.000 0.986 302 S CA -0.486 57.660 58.200 -0.090 0.000 0.911 302 S CB 0.011 63.087 63.200 -0.206 0.000 0.805 302 S HN 0.076 nan 8.310 nan 0.000 0.501 303 I N 3.406 123.889 120.570 -0.146 0.000 2.436 303 I HA 0.260 4.432 4.170 0.004 0.000 0.289 303 I C -2.429 173.730 176.117 0.070 0.000 1.083 303 I CA -2.329 58.940 61.300 -0.053 0.000 1.372 303 I CB 0.497 38.414 38.000 -0.139 0.000 1.408 303 I HN 0.019 nan 8.210 nan 0.000 0.516 304 P HA -0.070 nan 4.420 nan 0.000 0.257 304 P C 0.900 178.236 177.300 0.061 0.000 1.162 304 P CA 1.020 64.133 63.100 0.021 0.000 0.762 304 P CB 0.391 32.065 31.700 -0.043 0.000 0.753 305 G N 2.897 111.734 108.800 0.062 0.000 2.268 305 G HA2 -0.389 3.573 3.960 0.004 0.000 0.240 305 G HA3 -0.389 3.573 3.960 0.004 0.000 0.240 305 G C 0.896 175.844 174.900 0.079 0.000 1.010 305 G CA 0.202 45.335 45.100 0.056 0.000 0.618 305 G HN 0.488 nan 8.290 nan 0.000 0.516 306 F N 2.318 122.262 119.950 -0.010 0.000 2.065 306 F HA -0.109 4.420 4.527 0.004 0.000 0.298 306 F C 2.827 178.623 175.800 -0.008 0.000 1.112 306 F CA 3.548 61.543 58.000 -0.009 0.000 1.212 306 F CB -0.386 38.603 39.000 -0.019 0.000 0.975 306 F HN 0.536 nan 8.300 nan 0.000 0.476 307 V N -1.757 118.217 119.914 0.100 0.000 2.759 307 V HA -0.218 3.904 4.120 0.004 0.000 0.256 307 V C 1.390 177.441 176.094 -0.071 0.000 1.080 307 V CA 2.279 64.579 62.300 -0.000 0.000 1.101 307 V CB -1.390 30.476 31.823 0.072 0.000 0.698 307 V HN 0.474 nan 8.190 nan 0.000 0.477 308 N N 0.157 118.822 118.700 -0.058 0.000 2.461 308 N HA 0.287 5.030 4.740 0.004 0.000 0.188 308 N C 0.287 175.744 175.510 -0.089 0.000 1.134 308 N CA -0.173 52.844 53.050 -0.056 0.000 0.878 308 N CB 0.036 38.507 38.487 -0.027 0.000 0.972 308 N HN 0.470 nan 8.380 nan 0.000 0.456 309 L N 0.270 121.397 121.223 -0.160 0.000 2.439 309 L HA 0.122 4.465 4.340 0.004 0.000 0.259 309 L C 0.791 177.567 176.870 -0.157 0.000 1.129 309 L CA -0.704 54.034 54.840 -0.170 0.000 0.803 309 L CB 0.506 42.406 42.059 -0.265 0.000 1.161 309 L HN 0.146 nan 8.230 nan 0.000 0.462 310 D N 0.879 121.210 120.400 -0.115 0.000 2.583 310 D HA -0.093 4.549 4.640 0.004 0.000 0.232 310 D C 0.941 177.175 176.300 -0.111 0.000 1.128 310 D CA -0.046 53.901 54.000 -0.088 0.000 0.859 310 D CB 1.032 41.794 40.800 -0.063 0.000 1.169 310 D HN 0.347 nan 8.370 nan 0.000 0.481 311 L N 5.179 126.350 121.223 -0.087 0.000 2.081 311 L HA -0.245 4.097 4.340 0.004 0.000 0.212 311 L C 2.261 179.094 176.870 -0.062 0.000 1.080 311 L CA 1.375 56.166 54.840 -0.081 0.000 0.754 311 L CB -0.477 41.553 42.059 -0.048 0.000 0.893 311 L HN 0.530 nan 8.230 nan 0.000 0.433 312 N N -0.447 118.229 118.700 -0.041 0.000 2.120 312 N HA -0.190 4.553 4.740 0.004 0.000 0.188 312 N C 1.392 176.895 175.510 -0.011 0.000 1.024 312 N CA 1.606 54.646 53.050 -0.016 0.000 0.852 312 N CB -0.322 38.160 38.487 -0.007 0.000 1.003 312 N HN 0.400 nan 8.380 nan 0.000 0.424 313 D N 1.225 121.600 120.400 -0.041 0.000 2.144 313 D HA -0.099 4.543 4.640 0.004 0.000 0.200 313 D C 1.994 178.262 176.300 -0.053 0.000 0.978 313 D CA 0.786 54.764 54.000 -0.038 0.000 0.833 313 D CB -0.189 40.571 40.800 -0.067 0.000 0.961 313 D HN 0.395 nan 8.370 nan 0.000 0.470 314 Q N 0.158 119.863 119.800 -0.157 0.000 2.084 314 Q HA -0.093 4.249 4.340 0.004 0.000 0.202 314 Q C 2.359 178.408 176.000 0.082 0.000 0.978 314 Q CA 0.881 56.558 55.803 -0.209 0.000 0.844 314 Q CB 0.050 28.573 28.738 -0.357 0.000 0.898 314 Q HN 0.164 nan 8.270 nan 0.000 0.426 315 V N 0.417 120.360 119.914 0.048 0.000 2.358 315 V HA -0.236 3.886 4.120 0.004 0.000 0.246 315 V C 2.161 178.319 176.094 0.106 0.000 1.047 315 V CA 2.077 64.422 62.300 0.075 0.000 1.035 315 V CB -0.748 31.099 31.823 0.040 0.000 0.658 315 V HN 0.418 nan 8.190 nan 0.000 0.452 316 T N 0.550 115.179 114.554 0.126 0.000 2.708 316 T HA -0.119 4.233 4.350 0.004 0.000 0.266 316 T C 1.912 176.789 174.700 0.294 0.000 1.037 316 T CA 1.538 63.776 62.100 0.230 0.000 1.146 316 T CB -0.312 68.667 68.868 0.185 0.000 0.865 316 T HN 0.285 nan 8.240 nan 0.000 0.435 317 L N 0.225 121.581 121.223 0.223 0.000 2.042 317 L HA -0.112 4.230 4.340 0.004 0.000 0.210 317 L C 2.406 179.419 176.870 0.239 0.000 1.076 317 L CA 0.854 55.845 54.840 0.251 0.000 0.749 317 L CB -0.542 41.704 42.059 0.312 0.000 0.893 317 L HN 0.225 nan 8.230 nan 0.000 0.432 318 L N -0.111 121.246 121.223 0.224 0.000 2.072 318 L HA -0.156 4.186 4.340 0.004 0.000 0.205 318 L C 2.539 179.451 176.870 0.070 0.000 1.079 318 L CA 1.580 56.503 54.840 0.138 0.000 0.752 318 L CB -0.891 41.249 42.059 0.136 0.000 0.906 318 L HN 0.178 nan 8.230 nan 0.000 0.436 319 K N -0.894 119.527 120.400 0.035 0.000 2.020 319 K HA -0.243 4.080 4.320 0.004 0.000 0.212 319 K C 1.853 178.334 176.600 -0.197 0.000 1.050 319 K CA 2.014 58.225 56.287 -0.128 0.000 0.929 319 K CB -0.294 32.044 32.500 -0.268 0.000 0.714 319 K HN 0.275 nan 8.250 nan 0.000 0.443 320 Y N -0.963 119.379 120.300 0.071 0.000 2.490 320 Y HA 0.153 4.706 4.550 0.005 0.000 0.281 320 Y C 1.903 177.840 175.900 0.061 0.000 1.174 320 Y CA 0.422 58.560 58.100 0.063 0.000 1.295 320 Y CB 0.599 39.084 38.460 0.042 0.000 1.062 320 Y HN 0.234 nan 8.280 nan 0.000 0.522 321 G N -0.836 108.055 108.800 0.151 0.000 2.781 321 G HA2 -0.032 3.930 3.960 0.004 0.000 0.208 321 G HA3 -0.032 3.930 3.960 0.004 0.000 0.208 321 G C 1.577 176.495 174.900 0.030 0.000 1.099 321 G CA 0.629 45.783 45.100 0.090 0.000 0.776 321 G HN 0.272 nan 8.290 nan 0.000 0.532 322 V N -0.670 119.252 119.914 0.012 0.000 2.332 322 V HA -0.254 3.868 4.120 0.004 0.000 0.248 322 V C 2.285 178.269 176.094 -0.183 0.000 1.055 322 V CA 2.437 64.686 62.300 -0.085 0.000 1.038 322 V CB -1.269 30.482 31.823 -0.119 0.000 0.651 322 V HN 0.329 nan 8.190 nan 0.000 0.450 323 H N 0.747 119.723 119.070 -0.156 0.000 2.321 323 H HA -0.055 4.503 4.556 0.004 0.000 0.300 323 H C 2.438 177.628 175.328 -0.231 0.000 1.087 323 H CA 2.215 58.112 56.048 -0.251 0.000 1.319 323 H CB -0.212 29.523 29.762 -0.044 0.000 1.379 323 H HN 0.544 nan 8.280 nan 0.000 0.501 324 E N 0.001 120.230 120.200 0.048 0.000 2.085 324 E HA -0.149 4.204 4.350 0.004 0.000 0.194 324 E C 2.007 178.549 176.600 -0.098 0.000 0.994 324 E CA 1.205 57.606 56.400 0.002 0.000 0.801 324 E CB -0.027 29.669 29.700 -0.005 0.000 0.743 324 E HN 0.466 nan 8.360 nan 0.000 0.453 325 I N 0.557 121.044 120.570 -0.137 0.000 2.353 325 I HA -0.211 3.961 4.170 0.004 0.000 0.248 325 I C 2.203 178.176 176.117 -0.239 0.000 1.119 325 I CA 0.675 61.874 61.300 -0.168 0.000 1.417 325 I CB -0.104 37.820 38.000 -0.126 0.000 1.078 325 I HN 0.116 nan 8.210 nan 0.000 0.421 326 I N -0.020 120.335 120.570 -0.358 0.000 2.179 326 I HA -0.322 3.850 4.170 0.004 0.000 0.242 326 I C 2.418 178.262 176.117 -0.455 0.000 1.088 326 I CA 1.741 62.758 61.300 -0.472 0.000 1.357 326 I CB -0.404 37.176 38.000 -0.700 0.000 1.051 326 I HN 0.161 nan 8.210 nan 0.000 0.409 327 Y N 0.666 120.848 120.300 -0.195 0.000 2.242 327 Y HA -0.168 4.385 4.550 0.004 0.000 0.291 327 Y C 2.850 178.661 175.900 -0.149 0.000 1.137 327 Y CA 1.126 59.107 58.100 -0.200 0.000 1.181 327 Y CB -1.455 36.835 38.460 -0.284 0.000 0.989 327 Y HN 0.102 nan 8.280 nan 0.000 0.527 328 T N 0.132 114.650 114.554 -0.059 0.000 2.708 328 T HA -0.209 4.143 4.350 0.004 0.000 0.266 328 T C 1.932 176.578 174.700 -0.089 0.000 1.037 328 T CA 1.816 63.841 62.100 -0.125 0.000 1.146 328 T CB -0.346 68.494 68.868 -0.045 0.000 0.865 328 T HN 0.288 nan 8.240 nan 0.000 0.435 329 M N 0.368 119.908 119.600 -0.099 0.000 2.319 329 M HA 0.128 4.610 4.480 0.004 0.000 0.265 329 M C 2.245 178.502 176.300 -0.071 0.000 1.068 329 M CA 0.800 56.039 55.300 -0.101 0.000 1.118 329 M CB -0.365 32.078 32.600 -0.261 0.000 1.395 329 M HN 0.155 nan 8.290 nan 0.000 0.435 330 L N 0.411 121.587 121.223 -0.080 0.000 2.131 330 L HA -0.173 4.169 4.340 0.004 0.000 0.210 330 L C 2.637 179.496 176.870 -0.019 0.000 1.092 330 L CA 1.359 56.161 54.840 -0.064 0.000 0.759 330 L CB -0.495 41.527 42.059 -0.062 0.000 0.903 330 L HN 0.298 nan 8.230 nan 0.000 0.435 331 A N -1.021 121.816 122.820 0.029 0.000 1.978 331 A HA -0.203 4.120 4.320 0.004 0.000 0.220 331 A C 2.341 179.992 177.584 0.112 0.000 1.170 331 A CA 1.952 54.039 52.037 0.083 0.000 0.636 331 A CB -0.494 18.587 19.000 0.134 0.000 0.810 331 A HN 0.482 nan 8.150 nan 0.000 0.448 332 S N -0.466 115.297 115.700 0.105 0.000 2.447 332 S HA 0.016 4.489 4.470 0.004 0.000 0.233 332 S C 1.279 175.932 174.600 0.088 0.000 1.006 332 S CA 1.131 59.396 58.200 0.108 0.000 0.957 332 S CB -0.247 63.011 63.200 0.097 0.000 0.773 332 S HN 0.568 nan 8.310 nan 0.000 0.507 333 L N -0.082 121.181 121.223 0.065 0.000 2.728 333 L HA 0.385 4.727 4.340 0.004 0.000 0.238 333 L C 0.097 177.039 176.870 0.119 0.000 1.143 333 L CA -0.012 54.879 54.840 0.084 0.000 0.937 333 L CB -0.277 41.812 42.059 0.050 0.000 1.225 333 L HN 0.214 nan 8.230 nan 0.000 0.507 334 M N 0.660 120.324 119.600 0.106 0.000 2.664 334 M HA 0.407 4.889 4.480 0.004 0.000 0.314 334 M C -0.750 175.682 176.300 0.220 0.000 1.200 334 M CA -0.548 54.846 55.300 0.158 0.000 0.916 334 M CB 2.128 34.735 32.600 0.011 0.000 1.717 334 M HN 0.055 nan 8.290 nan 0.000 0.470 335 N N -0.520 118.370 118.700 0.317 0.000 2.774 335 N HA 0.320 5.062 4.740 0.004 0.000 0.264 335 N C -0.381 175.311 175.510 0.303 0.000 1.415 335 N CA -1.129 52.074 53.050 0.254 0.000 0.815 335 N CB 0.674 39.292 38.487 0.218 0.000 1.514 335 N HN 0.642 nan 8.380 nan 0.000 0.523 336 K N -1.385 119.134 120.400 0.198 0.000 2.360 336 K HA -0.101 4.222 4.320 0.004 0.000 0.201 336 K C -0.514 176.115 176.600 0.050 0.000 1.046 336 K CA 1.508 57.879 56.287 0.140 0.000 0.940 336 K CB -0.252 32.295 32.500 0.078 0.000 0.748 336 K HN 0.516 nan 8.250 nan 0.000 0.465 337 D N 0.464 120.940 120.400 0.127 0.000 2.431 337 D HA 0.178 4.820 4.640 0.004 0.000 0.213 337 D C 0.453 176.849 176.300 0.160 0.000 1.130 337 D CA 0.426 54.483 54.000 0.095 0.000 0.834 337 D CB 1.252 42.145 40.800 0.155 0.000 0.985 337 D HN 0.435 nan 8.370 nan 0.000 0.504 338 G N 0.046 108.985 108.800 0.232 0.000 2.321 338 G HA2 0.267 4.229 3.960 0.004 0.000 0.298 338 G HA3 0.267 4.229 3.960 0.004 0.000 0.298 338 G C -2.136 172.831 174.900 0.113 0.000 1.385 338 G CA -0.571 44.513 45.100 -0.028 0.000 0.856 338 G HN 0.011 nan 8.290 nan 0.000 0.584 339 V N 0.271 120.033 119.914 -0.255 0.000 2.540 339 V HA 0.745 4.867 4.120 0.004 0.000 0.302 339 V C -0.570 175.454 176.094 -0.116 0.000 1.035 339 V CA -0.975 61.281 62.300 -0.073 0.000 0.873 339 V CB 1.428 33.206 31.823 -0.074 0.000 0.992 339 V HN 0.932 nan 8.190 nan 0.000 0.428 340 L N 8.293 129.607 121.223 0.151 0.000 2.361 340 L HA 0.459 4.801 4.340 0.004 0.000 0.278 340 L C -0.022 176.916 176.870 0.113 0.000 1.113 340 L CA 0.520 55.505 54.840 0.242 0.000 0.849 340 L CB 0.766 42.971 42.059 0.242 0.000 1.155 340 L HN 0.689 nan 8.230 nan 0.000 0.452 341 I N 1.294 121.933 120.570 0.115 0.000 3.294 341 I HA 0.516 4.689 4.170 0.004 0.000 0.311 341 I C 0.203 176.371 176.117 0.086 0.000 1.111 341 I CA -0.888 60.458 61.300 0.076 0.000 0.976 341 I CB 1.404 39.437 38.000 0.055 0.000 1.260 341 I HN 0.614 nan 8.210 nan 0.000 0.474 342 S N 2.311 118.050 115.700 0.064 0.000 3.667 342 S HA -0.170 4.303 4.470 0.004 0.000 0.405 342 S C 0.569 175.206 174.600 0.062 0.000 0.913 342 S CA 1.472 59.706 58.200 0.057 0.000 1.288 342 S CB -1.774 61.455 63.200 0.049 0.000 0.905 342 S HN 0.981 nan 8.310 nan 0.000 0.550 343 E N -1.053 119.182 120.200 0.059 0.000 2.805 343 E HA -0.290 4.062 4.350 0.004 0.000 0.266 343 E C 1.055 177.692 176.600 0.062 0.000 1.092 343 E CA 1.029 57.461 56.400 0.053 0.000 0.781 343 E CB -1.970 27.758 29.700 0.047 0.000 1.379 343 E HN 1.985 nan 8.360 nan 0.000 0.433 344 G N 0.196 109.043 108.800 0.080 0.000 2.175 344 G HA2 -0.401 3.562 3.960 0.004 0.000 0.244 344 G HA3 -0.401 3.562 3.960 0.004 0.000 0.244 344 G C 0.597 175.562 174.900 0.109 0.000 0.982 344 G CA 0.544 45.703 45.100 0.098 0.000 0.641 344 G HN 0.518 nan 8.290 nan 0.000 0.527 345 Q N 0.107 119.969 119.800 0.103 0.000 2.320 345 Q HA 0.480 4.822 4.340 0.004 0.000 0.201 345 Q C 0.922 177.022 176.000 0.166 0.000 0.910 345 Q CA 0.560 56.431 55.803 0.113 0.000 0.946 345 Q CB 0.762 29.551 28.738 0.084 0.000 1.062 345 Q HN 0.927 nan 8.270 nan 0.000 0.503 346 G N 0.614 109.528 108.800 0.190 0.000 2.733 346 G HA2 0.585 4.547 3.960 0.004 0.000 0.288 346 G HA3 0.585 4.547 3.960 0.004 0.000 0.288 346 G C -2.098 172.999 174.900 0.328 0.000 1.373 346 G CA -0.781 44.476 45.100 0.262 0.000 0.895 346 G HN 0.182 nan 8.290 nan 0.000 0.479 347 F N 0.902 120.947 119.950 0.158 0.000 2.915 347 F HA 0.509 5.038 4.527 0.004 0.000 0.350 347 F C -0.509 175.388 175.800 0.163 0.000 1.248 347 F CA -0.937 57.145 58.000 0.138 0.000 1.084 347 F CB 1.609 40.670 39.000 0.103 0.000 1.391 347 F HN 0.283 nan 8.300 nan 0.000 0.548 348 M N 4.599 124.024 119.600 -0.293 0.000 2.120 348 M HA 0.152 4.634 4.480 0.004 0.000 0.354 348 M C 0.441 176.513 176.300 -0.380 0.000 1.287 348 M CA -0.046 55.170 55.300 -0.140 0.000 1.103 348 M CB 1.460 34.078 32.600 0.030 0.000 1.623 348 M HN 0.708 nan 8.290 nan 0.000 0.471 349 T N 2.334 116.832 114.554 -0.092 0.000 2.926 349 T HA 0.084 4.436 4.350 0.004 0.000 0.307 349 T C 1.248 175.933 174.700 -0.026 0.000 1.059 349 T CA 0.147 62.229 62.100 -0.029 0.000 1.122 349 T CB 0.570 69.548 68.868 0.184 0.000 0.972 349 T HN 0.797 nan 8.240 nan 0.000 0.545 350 R N 1.941 122.341 120.500 -0.167 0.000 2.148 350 R HA -0.081 4.261 4.340 0.004 0.000 0.227 350 R C 1.927 178.104 176.300 -0.206 0.000 1.103 350 R CA 1.611 57.441 56.100 -0.449 0.000 0.983 350 R CB -0.057 29.687 30.300 -0.928 0.000 0.874 350 R HN 0.685 nan 8.270 nan 0.000 0.451 351 E N 0.049 120.218 120.200 -0.053 0.000 2.028 351 E HA -0.179 4.173 4.350 0.004 0.000 0.190 351 E C 1.451 178.116 176.600 0.108 0.000 0.984 351 E CA 1.226 57.641 56.400 0.025 0.000 0.800 351 E CB -0.404 29.339 29.700 0.071 0.000 0.758 351 E HN 0.327 nan 8.360 nan 0.000 0.448 352 F N 0.712 120.671 119.950 0.015 0.000 2.202 352 F HA -0.135 4.395 4.527 0.004 0.000 0.301 352 F C 1.622 177.447 175.800 0.041 0.000 1.082 352 F CA 1.245 59.264 58.000 0.032 0.000 1.313 352 F CB -0.199 38.820 39.000 0.032 0.000 1.024 352 F HN 0.048 nan 8.300 nan 0.000 0.495 353 L N -0.157 121.013 121.223 -0.087 0.000 2.156 353 L HA -0.165 4.177 4.340 0.004 0.000 0.208 353 L C 2.293 179.120 176.870 -0.072 0.000 1.095 353 L CA 1.256 56.014 54.840 -0.136 0.000 0.770 353 L CB -0.558 41.534 42.059 0.056 0.000 0.914 353 L HN 0.020 nan 8.230 nan 0.000 0.439 354 K N -0.278 120.101 120.400 -0.035 0.000 2.366 354 K HA -0.051 4.271 4.320 0.004 0.000 0.198 354 K C 2.069 178.663 176.600 -0.010 0.000 1.044 354 K CA 1.213 57.498 56.287 -0.003 0.000 0.973 354 K CB -0.009 32.487 32.500 -0.006 0.000 0.767 354 K HN 0.297 nan 8.250 nan 0.000 0.475 355 S N 0.387 116.062 115.700 -0.043 0.000 2.603 355 S HA 0.037 4.510 4.470 0.004 0.000 0.220 355 S C 0.549 175.117 174.600 -0.054 0.000 0.967 355 S CA -0.180 58.007 58.200 -0.022 0.000 0.920 355 S CB -0.180 63.040 63.200 0.034 0.000 0.773 355 S HN -0.033 nan 8.310 nan 0.000 0.529 356 L N 3.483 124.649 121.223 -0.094 0.000 2.416 356 L HA 0.308 4.650 4.340 0.004 0.000 0.272 356 L C 0.745 177.647 176.870 0.053 0.000 1.161 356 L CA -0.095 54.714 54.840 -0.053 0.000 0.845 356 L CB 0.251 42.291 42.059 -0.032 0.000 1.119 356 L HN 0.372 nan 8.230 nan 0.000 0.464 357 R N 2.519 123.063 120.500 0.073 0.000 2.537 357 R HA 0.098 4.440 4.340 0.004 0.000 0.281 357 R C -0.292 176.093 176.300 0.141 0.000 0.988 357 R CA -0.294 55.864 56.100 0.096 0.000 1.077 357 R CB -0.259 30.098 30.300 0.095 0.000 0.932 357 R HN 0.368 nan 8.270 nan 0.000 0.409 358 K N 3.363 123.795 120.400 0.052 0.000 2.518 358 K HA -0.025 4.298 4.320 0.004 0.000 0.276 358 K C -1.544 174.989 176.600 -0.112 0.000 0.974 358 K CA -0.751 55.523 56.287 -0.022 0.000 0.986 358 K CB 0.321 32.796 32.500 -0.041 0.000 0.901 358 K HN 0.596 nan 8.250 nan 0.000 0.497 359 P HA 0.045 nan 4.420 nan 0.000 0.258 359 P C 0.045 177.149 177.300 -0.328 0.000 1.416 359 P CA 0.246 63.148 63.100 -0.330 0.000 0.927 359 P CB 0.188 31.647 31.700 -0.401 0.000 1.444 360 F N 0.636 120.549 119.950 -0.063 0.000 2.502 360 F HA 0.144 4.674 4.527 0.004 0.000 0.298 360 F C 2.422 178.286 175.800 0.108 0.000 1.111 360 F CA 1.211 59.217 58.000 0.010 0.000 1.445 360 F CB -1.087 37.901 39.000 -0.020 0.000 1.081 360 F HN 0.027 nan 8.300 nan 0.000 0.558 361 G N -0.920 107.994 108.800 0.190 0.000 2.920 361 G HA2 -0.064 3.898 3.960 0.004 0.000 0.208 361 G HA3 -0.064 3.898 3.960 0.004 0.000 0.208 361 G C 0.918 175.893 174.900 0.125 0.000 1.159 361 G CA 0.402 45.581 45.100 0.131 0.000 0.784 361 G HN 0.272 nan 8.290 nan 0.000 0.535 362 D N -0.716 119.773 120.400 0.147 0.000 2.479 362 D HA 0.042 4.684 4.640 0.004 0.000 0.216 362 D C 1.564 178.001 176.300 0.227 0.000 1.110 362 D CA -0.609 53.471 54.000 0.133 0.000 0.841 362 D CB -0.048 40.792 40.800 0.067 0.000 1.040 362 D HN 0.338 nan 8.370 nan 0.000 0.505 363 F N 1.329 121.338 119.950 0.098 0.000 2.032 363 F HA -0.335 4.194 4.527 0.004 0.000 0.297 363 F C 2.154 178.062 175.800 0.181 0.000 1.125 363 F CA 1.311 59.410 58.000 0.165 0.000 1.202 363 F CB 0.193 39.358 39.000 0.275 0.000 0.958 363 F HN -0.150 nan 8.300 nan 0.000 0.491 364 M N 0.203 119.817 119.600 0.024 0.000 2.501 364 M HA -0.032 4.451 4.480 0.004 0.000 0.261 364 M C 1.743 178.128 176.300 0.141 0.000 1.129 364 M CA 0.809 56.039 55.300 -0.117 0.000 1.126 364 M CB -0.328 32.206 32.600 -0.110 0.000 1.359 364 M HN -0.003 nan 8.290 nan 0.000 0.471 365 E N 0.532 120.867 120.200 0.224 0.000 2.130 365 E HA -0.170 4.183 4.350 0.004 0.000 0.196 365 E C -0.776 175.947 176.600 0.206 0.000 0.998 365 E CA 1.582 58.140 56.400 0.262 0.000 0.806 365 E CB -1.541 28.249 29.700 0.149 0.000 0.738 365 E HN 0.370 nan 8.360 nan 0.000 0.459 366 P HA -0.111 nan 4.420 nan 0.000 0.216 366 P C 1.102 178.438 177.300 0.060 0.000 1.153 366 P CA 1.405 64.547 63.100 0.071 0.000 0.848 366 P CB 0.075 31.786 31.700 0.018 0.000 0.787 367 K N -1.461 118.921 120.400 -0.031 0.000 2.147 367 K HA -0.077 4.245 4.320 0.004 0.000 0.205 367 K C 1.743 178.346 176.600 0.004 0.000 1.049 367 K CA 1.296 57.538 56.287 -0.075 0.000 0.936 367 K CB -1.157 31.211 32.500 -0.220 0.000 0.722 367 K HN 0.097 nan 8.250 nan 0.000 0.446 368 F N 1.535 121.517 119.950 0.054 0.000 2.146 368 F HA -0.128 4.401 4.527 0.004 0.000 0.298 368 F C 1.961 177.804 175.800 0.072 0.000 1.096 368 F CA 1.380 59.415 58.000 0.058 0.000 1.275 368 F CB -0.238 38.782 39.000 0.034 0.000 1.008 368 F HN 0.119 nan 8.300 nan 0.000 0.480 369 E N -0.755 119.604 120.200 0.265 0.000 2.077 369 E HA -0.251 4.101 4.350 0.004 0.000 0.193 369 E C 2.091 178.788 176.600 0.162 0.000 0.989 369 E CA 1.457 57.965 56.400 0.181 0.000 0.800 369 E CB -0.539 29.250 29.700 0.149 0.000 0.746 369 E HN 0.411 nan 8.360 nan 0.000 0.452 370 F N 1.854 121.836 119.950 0.054 0.000 2.102 370 F HA -0.141 4.388 4.527 0.003 0.000 0.298 370 F C 2.289 178.148 175.800 0.098 0.000 1.105 370 F CA 1.397 59.425 58.000 0.047 0.000 1.239 370 F CB -0.432 38.555 39.000 -0.022 0.000 0.991 370 F HN -0.061 nan 8.300 nan 0.000 0.474 371 A N 0.097 122.921 122.820 0.008 0.000 1.883 371 A HA -0.174 4.148 4.320 0.004 0.000 0.217 371 A C 2.344 179.925 177.584 -0.005 0.000 1.186 371 A CA 2.155 54.182 52.037 -0.016 0.000 0.624 371 A CB -1.501 17.541 19.000 0.069 0.000 0.822 371 A HN 0.302 nan 8.150 nan 0.000 0.444 372 V N -0.101 119.838 119.914 0.042 0.000 2.332 372 V HA -0.310 3.812 4.120 0.004 0.000 0.248 372 V C 2.493 178.573 176.094 -0.023 0.000 1.055 372 V CA 2.584 64.908 62.300 0.040 0.000 1.038 372 V CB -0.629 31.238 31.823 0.074 0.000 0.651 372 V HN 0.606 nan 8.190 nan 0.000 0.450 373 K N -1.099 119.258 120.400 -0.071 0.000 2.076 373 K HA -0.056 4.267 4.320 0.004 0.000 0.204 373 K C 2.021 178.524 176.600 -0.160 0.000 1.051 373 K CA 1.293 57.520 56.287 -0.100 0.000 0.949 373 K CB -0.309 32.141 32.500 -0.083 0.000 0.726 373 K HN 0.385 nan 8.250 nan 0.000 0.443 374 F N 2.680 122.359 119.950 -0.451 0.000 2.134 374 F HA -0.158 4.371 4.527 0.003 0.000 0.299 374 F C 1.584 177.232 175.800 -0.252 0.000 1.097 374 F CA 1.353 59.076 58.000 -0.462 0.000 1.264 374 F CB -0.085 38.455 39.000 -0.767 0.000 1.001 374 F HN 0.022 nan 8.300 nan 0.000 0.479 375 N N 0.619 119.261 118.700 -0.097 0.000 2.453 375 N HA -0.089 4.653 4.740 0.004 0.000 0.183 375 N C 1.823 177.242 175.510 -0.152 0.000 1.041 375 N CA 1.017 54.008 53.050 -0.098 0.000 0.900 375 N CB -0.540 37.957 38.487 0.017 0.000 0.961 375 N HN 0.394 nan 8.380 nan 0.000 0.443 376 A N 0.468 123.193 122.820 -0.160 0.000 2.172 376 A HA 0.022 4.345 4.320 0.004 0.000 0.216 376 A C 2.115 179.586 177.584 -0.188 0.000 1.154 376 A CA 0.472 52.428 52.037 -0.136 0.000 0.701 376 A CB -0.425 18.510 19.000 -0.108 0.000 0.789 376 A HN 0.218 nan 8.150 nan 0.000 0.465 377 L N -1.093 119.947 121.223 -0.305 0.000 2.376 377 L HA -0.036 4.307 4.340 0.004 0.000 0.219 377 L C 0.316 177.006 176.870 -0.300 0.000 1.133 377 L CA 0.499 55.125 54.840 -0.357 0.000 0.816 377 L CB -0.557 41.164 42.059 -0.562 0.000 0.933 377 L HN 0.457 nan 8.230 nan 0.000 0.449 378 E N 0.525 120.589 120.200 -0.226 0.000 2.297 378 E HA -0.219 4.133 4.350 0.004 0.000 0.228 378 E C -0.497 176.059 176.600 -0.074 0.000 1.213 378 E CA -0.105 56.229 56.400 -0.110 0.000 0.712 378 E CB -1.032 28.644 29.700 -0.040 0.000 1.202 378 E HN 0.119 nan 8.360 nan 0.000 0.376 379 L N 1.315 122.438 121.223 -0.167 0.000 2.418 379 L HA 0.283 4.625 4.340 0.004 0.000 0.265 379 L C 0.752 177.637 176.870 0.024 0.000 1.143 379 L CA 0.187 54.969 54.840 -0.096 0.000 0.809 379 L CB 0.775 42.703 42.059 -0.217 0.000 1.124 379 L HN 0.211 nan 8.230 nan 0.000 0.456 380 D N -1.037 119.410 120.400 0.078 0.000 2.414 380 D HA 0.219 4.861 4.640 0.004 0.000 0.241 380 D C 0.351 176.685 176.300 0.056 0.000 1.008 380 D CA -0.543 53.500 54.000 0.070 0.000 1.001 380 D CB 0.645 41.475 40.800 0.051 0.000 1.277 380 D HN 0.395 nan 8.370 nan 0.000 0.538 381 D N -0.206 120.248 120.400 0.090 0.000 2.191 381 D HA -0.230 4.412 4.640 0.004 0.000 0.195 381 D C 1.841 178.089 176.300 -0.087 0.000 1.003 381 D CA 2.255 56.266 54.000 0.017 0.000 0.867 381 D CB -0.302 40.671 40.800 0.290 0.000 0.926 381 D HN 0.531 nan 8.370 nan 0.000 0.450 382 S N 0.283 116.025 115.700 0.069 0.000 2.428 382 S HA -0.118 4.355 4.470 0.004 0.000 0.230 382 S C 1.461 176.066 174.600 0.008 0.000 1.014 382 S CA 0.791 59.010 58.200 0.033 0.000 0.957 382 S CB 0.116 63.162 63.200 -0.257 0.000 0.784 382 S HN 0.053 nan 8.310 nan 0.000 0.499 383 D N 1.948 122.359 120.400 0.018 0.000 2.120 383 D HA 0.104 4.746 4.640 0.004 0.000 0.202 383 D C 2.043 178.390 176.300 0.078 0.000 0.972 383 D CA 0.868 54.906 54.000 0.064 0.000 0.837 383 D CB -0.406 40.441 40.800 0.078 0.000 0.989 383 D HN 0.359 nan 8.370 nan 0.000 0.469 384 L N 1.029 122.266 121.223 0.022 0.000 2.131 384 L HA -0.140 4.203 4.340 0.004 0.000 0.210 384 L C 2.560 179.397 176.870 -0.056 0.000 1.092 384 L CA 0.900 55.780 54.840 0.067 0.000 0.759 384 L CB -0.416 41.663 42.059 0.033 0.000 0.903 384 L HN -0.035 nan 8.230 nan 0.000 0.435 385 A N 0.765 123.388 122.820 -0.329 0.000 1.883 385 A HA -0.208 4.114 4.320 0.004 0.000 0.217 385 A C 2.178 179.860 177.584 0.162 0.000 1.186 385 A CA 1.826 53.730 52.037 -0.222 0.000 0.624 385 A CB -0.670 18.235 19.000 -0.158 0.000 0.822 385 A HN 0.389 nan 8.150 nan 0.000 0.444 386 I N -2.086 118.589 120.570 0.176 0.000 2.252 386 I HA -0.169 4.003 4.170 0.004 0.000 0.245 386 I C 2.368 178.650 176.117 0.275 0.000 1.102 386 I CA 1.333 62.771 61.300 0.231 0.000 1.385 386 I CB -0.490 37.629 38.000 0.200 0.000 1.064 386 I HN 0.375 nan 8.210 nan 0.000 0.414 387 F N 2.223 122.254 119.950 0.135 0.000 2.095 387 F HA -0.251 4.278 4.527 0.003 0.000 0.298 387 F C 2.216 178.107 175.800 0.152 0.000 1.104 387 F CA 1.579 59.670 58.000 0.151 0.000 1.232 387 F CB -0.407 38.689 39.000 0.161 0.000 0.987 387 F HN -0.110 nan 8.300 nan 0.000 0.475 388 I N 0.976 121.552 120.570 0.011 0.000 2.163 388 I HA -0.288 3.884 4.170 0.004 0.000 0.243 388 I C 2.738 178.881 176.117 0.043 0.000 1.085 388 I CA 1.636 62.892 61.300 -0.073 0.000 1.347 388 I CB -1.554 36.464 38.000 0.030 0.000 1.044 388 I HN 0.224 nan 8.210 nan 0.000 0.408 389 A N -0.285 122.665 122.820 0.216 0.000 1.940 389 A HA -0.172 4.150 4.320 0.004 0.000 0.219 389 A C 2.510 180.144 177.584 0.083 0.000 1.176 389 A CA 2.016 54.165 52.037 0.186 0.000 0.631 389 A CB -1.135 17.989 19.000 0.207 0.000 0.814 389 A HN 0.255 nan 8.150 nan 0.000 0.446 390 V N 0.240 120.193 119.914 0.065 0.000 2.255 390 V HA -0.303 3.819 4.120 0.004 0.000 0.247 390 V C 2.438 178.522 176.094 -0.017 0.000 1.051 390 V CA 2.187 64.519 62.300 0.054 0.000 1.018 390 V CB -0.674 31.213 31.823 0.107 0.000 0.641 390 V HN 0.600 nan 8.190 nan 0.000 0.445 391 I N -0.341 120.139 120.570 -0.150 0.000 2.151 391 I HA -0.304 3.868 4.170 0.004 0.000 0.243 391 I C 2.283 178.383 176.117 -0.027 0.000 1.080 391 I CA 1.918 63.132 61.300 -0.144 0.000 1.339 391 I CB -0.392 37.440 38.000 -0.279 0.000 1.039 391 I HN 0.260 nan 8.210 nan 0.000 0.409 392 I N 0.276 120.845 120.570 -0.002 0.000 2.163 392 I HA -0.262 3.911 4.170 0.004 0.000 0.243 392 I C 1.353 177.538 176.117 0.113 0.000 1.085 392 I CA 1.006 62.336 61.300 0.049 0.000 1.347 392 I CB -0.316 37.679 38.000 -0.008 0.000 1.044 392 I HN 0.185 nan 8.210 nan 0.000 0.408 393 L N 1.950 123.236 121.223 0.106 0.000 2.912 393 L HA 0.105 4.448 4.340 0.004 0.000 0.246 393 L C 0.276 177.199 176.870 0.089 0.000 1.371 393 L CA 0.614 55.531 54.840 0.128 0.000 1.196 393 L CB -1.414 40.719 42.059 0.124 0.000 1.596 393 L HN 0.084 nan 8.230 nan 0.000 0.429 394 S N 0.249 115.995 115.700 0.077 0.000 2.416 394 S HA 0.262 4.734 4.470 0.004 0.000 0.287 394 S C 1.457 176.081 174.600 0.041 0.000 1.139 394 S CA -0.325 57.906 58.200 0.052 0.000 1.058 394 S CB 1.345 64.570 63.200 0.042 0.000 0.967 394 S HN 0.599 nan 8.310 nan 0.000 0.495 395 G N 1.905 110.725 108.800 0.032 0.000 2.776 395 G HA2 -0.092 3.871 3.960 0.004 0.000 0.209 395 G HA3 -0.092 3.871 3.960 0.004 0.000 0.209 395 G C 0.677 175.574 174.900 -0.004 0.000 1.145 395 G CA 0.088 45.199 45.100 0.017 0.000 0.791 395 G HN 0.766 nan 8.290 nan 0.000 0.530 396 D N -0.505 119.887 120.400 -0.013 0.000 2.402 396 D HA 0.065 4.708 4.640 0.004 0.000 0.216 396 D C 0.581 176.829 176.300 -0.088 0.000 1.128 396 D CA -0.551 53.426 54.000 -0.039 0.000 0.833 396 D CB 0.128 40.912 40.800 -0.027 0.000 0.971 396 D HN -0.121 nan 8.370 nan 0.000 0.503 397 R N 2.291 122.733 120.500 -0.097 0.000 2.537 397 R HA 0.261 4.604 4.340 0.004 0.000 0.280 397 R C -2.133 174.003 176.300 -0.273 0.000 1.058 397 R CA -1.753 54.211 56.100 -0.227 0.000 1.057 397 R CB -0.492 29.727 30.300 -0.134 0.000 0.973 397 R HN 0.221 nan 8.270 nan 0.000 0.438 398 P HA 0.070 nan 4.420 nan 0.000 0.271 398 P C 0.500 177.688 177.300 -0.187 0.000 1.216 398 P CA 0.254 63.182 63.100 -0.288 0.000 0.771 398 P CB 0.807 32.324 31.700 -0.306 0.000 0.864 399 G N 2.012 110.762 108.800 -0.083 0.000 2.194 399 G HA2 -0.217 3.745 3.960 0.004 0.000 0.236 399 G HA3 -0.217 3.745 3.960 0.004 0.000 0.236 399 G C 0.136 175.029 174.900 -0.012 0.000 0.987 399 G CA -0.286 44.800 45.100 -0.024 0.000 0.635 399 G HN 0.478 nan 8.290 nan 0.000 0.520 400 L N 0.632 121.839 121.223 -0.027 0.000 2.514 400 L HA 0.190 4.533 4.340 0.004 0.000 0.280 400 L C 2.030 178.892 176.870 -0.014 0.000 1.223 400 L CA -0.003 54.828 54.840 -0.014 0.000 0.864 400 L CB 0.455 42.503 42.059 -0.018 0.000 1.118 400 L HN 0.135 nan 8.230 nan 0.000 0.494 401 L N 1.794 123.009 121.223 -0.013 0.000 2.408 401 L HA 0.108 4.451 4.340 0.004 0.000 0.215 401 L C 0.588 177.448 176.870 -0.016 0.000 1.081 401 L CA 0.460 55.291 54.840 -0.014 0.000 0.840 401 L CB -0.021 42.030 42.059 -0.015 0.000 1.002 401 L HN 0.648 nan 8.230 nan 0.000 0.468 402 N N -0.728 117.961 118.700 -0.019 0.000 2.707 402 N HA 0.138 4.880 4.740 0.004 0.000 0.249 402 N C 0.336 175.837 175.510 -0.014 0.000 1.299 402 N CA -0.078 52.962 53.050 -0.017 0.000 0.769 402 N CB 1.135 39.609 38.487 -0.022 0.000 1.236 402 N HN -0.246 nan 8.380 nan 0.000 0.524 403 V N 1.999 121.908 119.914 -0.009 0.000 2.594 403 V HA -0.208 3.914 4.120 0.004 0.000 0.253 403 V C 2.337 178.433 176.094 0.003 0.000 1.069 403 V CA 1.589 63.888 62.300 -0.003 0.000 1.082 403 V CB -0.469 31.352 31.823 -0.003 0.000 0.680 403 V HN 0.532 nan 8.190 nan 0.000 0.469 404 K N 1.645 122.045 120.400 0.001 0.000 1.988 404 K HA -0.191 4.131 4.320 0.004 0.000 0.221 404 K C 0.056 176.661 176.600 0.008 0.000 1.053 404 K CA 2.602 58.892 56.287 0.005 0.000 0.959 404 K CB -1.661 30.840 32.500 0.001 0.000 0.728 404 K HN 0.409 nan 8.250 nan 0.000 0.447 405 P HA -0.181 nan 4.420 nan 0.000 0.216 405 P C 1.491 178.801 177.300 0.017 0.000 1.150 405 P CA 1.709 64.811 63.100 0.004 0.000 0.843 405 P CB -0.109 31.585 31.700 -0.010 0.000 0.787 406 I N 0.320 120.900 120.570 0.016 0.000 2.163 406 I HA -0.222 3.950 4.170 0.004 0.000 0.243 406 I C 2.587 178.733 176.117 0.049 0.000 1.085 406 I CA 1.655 62.977 61.300 0.038 0.000 1.347 406 I CB -0.711 37.309 38.000 0.033 0.000 1.044 406 I HN -0.026 nan 8.210 nan 0.000 0.408 407 E N 0.401 120.623 120.200 0.038 0.000 2.208 407 E HA -0.186 4.166 4.350 0.004 0.000 0.193 407 E C 1.583 178.210 176.600 0.045 0.000 0.988 407 E CA 0.819 57.245 56.400 0.043 0.000 0.828 407 E CB -0.051 29.669 29.700 0.034 0.000 0.763 407 E HN 0.482 nan 8.360 nan 0.000 0.478 408 D N 0.796 121.218 120.400 0.037 0.000 2.144 408 D HA -0.112 4.531 4.640 0.004 0.000 0.200 408 D C 1.999 178.326 176.300 0.045 0.000 0.978 408 D CA 0.835 54.857 54.000 0.036 0.000 0.833 408 D CB 0.003 40.818 40.800 0.026 0.000 0.961 408 D HN 0.213 nan 8.370 nan 0.000 0.470 409 I N 0.698 121.299 120.570 0.052 0.000 2.233 409 I HA -0.230 3.943 4.170 0.004 0.000 0.243 409 I C 2.639 178.802 176.117 0.077 0.000 1.093 409 I CA 0.820 62.159 61.300 0.065 0.000 1.380 409 I CB -0.235 37.813 38.000 0.080 0.000 1.067 409 I HN -0.061 nan 8.210 nan 0.000 0.413 410 Q N 0.656 120.505 119.800 0.082 0.000 2.181 410 Q HA -0.299 4.043 4.340 0.004 0.000 0.205 410 Q C 1.654 177.713 176.000 0.100 0.000 0.980 410 Q CA 2.116 57.975 55.803 0.094 0.000 0.862 410 Q CB -0.043 28.747 28.738 0.087 0.000 0.905 410 Q HN 0.478 nan 8.270 nan 0.000 0.429 411 D N -0.309 120.141 120.400 0.083 0.000 2.097 411 D HA -0.163 4.480 4.640 0.004 0.000 0.195 411 D C 1.603 177.951 176.300 0.080 0.000 0.989 411 D CA 1.364 55.414 54.000 0.082 0.000 0.827 411 D CB 0.091 40.928 40.800 0.061 0.000 0.966 411 D HN 0.238 nan 8.370 nan 0.000 0.456 412 N N -0.088 118.653 118.700 0.067 0.000 2.188 412 N HA -0.097 4.646 4.740 0.004 0.000 0.184 412 N C 2.000 177.554 175.510 0.074 0.000 1.018 412 N CA 0.543 53.628 53.050 0.058 0.000 0.858 412 N CB -0.230 38.285 38.487 0.047 0.000 0.989 412 N HN 0.313 nan 8.380 nan 0.000 0.426 413 L N 0.715 121.995 121.223 0.095 0.000 2.093 413 L HA -0.084 4.258 4.340 0.004 0.000 0.208 413 L C 2.263 179.223 176.870 0.150 0.000 1.085 413 L CA 0.699 55.611 54.840 0.120 0.000 0.755 413 L CB -0.380 41.756 42.059 0.129 0.000 0.904 413 L HN 0.089 nan 8.230 nan 0.000 0.435 414 L N -0.838 120.487 121.223 0.171 0.000 2.083 414 L HA -0.229 4.113 4.340 0.004 0.000 0.209 414 L C 2.691 179.646 176.870 0.142 0.000 1.083 414 L CA 1.262 56.258 54.840 0.261 0.000 0.752 414 L CB -0.383 41.849 42.059 0.288 0.000 0.899 414 L HN 0.331 nan 8.230 nan 0.000 0.433 415 Q N -0.551 119.287 119.800 0.063 0.000 2.079 415 Q HA -0.150 4.193 4.340 0.004 0.000 0.200 415 Q C 2.458 178.424 176.000 -0.056 0.000 0.974 415 Q CA 1.414 57.198 55.803 -0.032 0.000 0.840 415 Q CB -0.259 28.476 28.738 -0.005 0.000 0.898 415 Q HN 0.555 nan 8.270 nan 0.000 0.430 416 A N 0.945 123.772 122.820 0.012 0.000 1.933 416 A HA -0.172 4.150 4.320 0.004 0.000 0.218 416 A C 2.041 179.636 177.584 0.018 0.000 1.175 416 A CA 1.104 53.154 52.037 0.022 0.000 0.628 416 A CB -0.523 18.516 19.000 0.064 0.000 0.814 416 A HN 0.334 nan 8.150 nan 0.000 0.444 417 L N 0.146 121.404 121.223 0.058 0.000 2.027 417 L HA -0.117 4.226 4.340 0.004 0.000 0.206 417 L C 2.276 179.112 176.870 -0.056 0.000 1.074 417 L CA 2.689 57.591 54.840 0.104 0.000 0.745 417 L CB -0.771 41.468 42.059 0.300 0.000 0.898 417 L HN 0.608 nan 8.230 nan 0.000 0.433 418 E N -0.781 119.191 120.200 -0.381 0.000 2.070 418 E HA -0.296 4.056 4.350 0.004 0.000 0.197 418 E C 2.193 178.599 176.600 -0.324 0.000 1.004 418 E CA 1.834 57.763 56.400 -0.784 0.000 0.805 418 E CB -0.292 28.705 29.700 -1.171 0.000 0.744 418 E HN 0.430 nan 8.360 nan 0.000 0.451 419 L N 1.147 122.251 121.223 -0.197 0.000 2.056 419 L HA -0.184 4.159 4.340 0.004 0.000 0.207 419 L C 2.491 179.326 176.870 -0.058 0.000 1.078 419 L CA 2.024 56.800 54.840 -0.107 0.000 0.749 419 L CB -0.797 41.219 42.059 -0.071 0.000 0.901 419 L HN 0.188 nan 8.230 nan 0.000 0.433 420 Q N -0.188 119.593 119.800 -0.033 0.000 2.077 420 Q HA -0.222 4.120 4.340 0.004 0.000 0.206 420 Q C 2.090 178.112 176.000 0.037 0.000 0.989 420 Q CA 2.364 58.170 55.803 0.004 0.000 0.853 420 Q CB -0.649 28.110 28.738 0.034 0.000 0.907 420 Q HN 0.615 nan 8.270 nan 0.000 0.418 421 L N -0.292 120.961 121.223 0.050 0.000 2.093 421 L HA -0.147 4.196 4.340 0.004 0.000 0.208 421 L C 2.422 179.349 176.870 0.095 0.000 1.085 421 L CA 1.472 56.383 54.840 0.120 0.000 0.755 421 L CB -0.379 41.728 42.059 0.080 0.000 0.904 421 L HN 0.205 nan 8.230 nan 0.000 0.435 422 K N 0.148 120.555 120.400 0.012 0.000 2.057 422 K HA -0.100 4.222 4.320 0.004 0.000 0.206 422 K C 2.078 178.680 176.600 0.002 0.000 1.050 422 K CA 1.072 57.361 56.287 0.003 0.000 0.935 422 K CB -0.081 32.398 32.500 -0.035 0.000 0.715 422 K HN 0.221 nan 8.250 nan 0.000 0.439 423 L N 0.573 121.787 121.223 -0.014 0.000 2.072 423 L HA -0.109 4.233 4.340 0.004 0.000 0.205 423 L C 2.110 178.944 176.870 -0.059 0.000 1.079 423 L CA 0.866 55.686 54.840 -0.033 0.000 0.752 423 L CB -0.338 41.697 42.059 -0.040 0.000 0.906 423 L HN 0.164 nan 8.230 nan 0.000 0.436 424 N N -1.067 117.591 118.700 -0.070 0.000 2.446 424 N HA -0.097 4.646 4.740 0.004 0.000 0.179 424 N C 0.284 175.537 175.510 -0.428 0.000 1.054 424 N CA 0.729 53.647 53.050 -0.220 0.000 0.905 424 N CB 0.298 38.659 38.487 -0.210 0.000 0.973 424 N HN 0.300 nan 8.380 nan 0.000 0.448 425 H N -1.296 117.750 119.070 -0.039 0.000 2.514 425 H HA 0.220 4.778 4.556 0.004 0.000 0.226 425 H C -1.966 173.344 175.328 -0.030 0.000 1.421 425 H CA -1.166 54.860 56.048 -0.037 0.000 1.394 425 H CB 1.554 31.291 29.762 -0.041 0.000 1.701 425 H HN 0.167 nan 8.280 nan 0.000 0.515 426 P HA -0.175 nan 4.420 nan 0.000 0.214 426 P C 1.132 178.448 177.300 0.027 0.000 1.163 426 P CA 1.396 64.509 63.100 0.021 0.000 0.889 426 P CB 0.442 32.139 31.700 -0.004 0.000 0.790 427 E N -1.042 119.173 120.200 0.025 0.000 2.511 427 E HA 0.018 4.370 4.350 0.004 0.000 0.196 427 E C 0.388 177.001 176.600 0.021 0.000 1.066 427 E CA 0.156 56.567 56.400 0.018 0.000 0.871 427 E CB -0.359 29.347 29.700 0.011 0.000 0.863 427 E HN -0.010 nan 8.360 nan 0.000 0.520 428 S N 0.613 116.335 115.700 0.037 0.000 2.921 428 S HA 0.171 4.643 4.470 0.004 0.000 0.244 428 S C -0.287 174.316 174.600 0.004 0.000 1.291 428 S CA -0.559 57.648 58.200 0.012 0.000 1.010 428 S CB 0.244 63.446 63.200 0.002 0.000 1.255 428 S HN 0.096 nan 8.310 nan 0.000 0.492 429 S N 3.081 118.783 115.700 0.003 0.000 2.546 429 S HA 0.087 4.559 4.470 0.004 0.000 0.290 429 S C 0.607 175.212 174.600 0.008 0.000 1.290 429 S CA 0.322 58.528 58.200 0.009 0.000 1.069 429 S CB 0.010 63.214 63.200 0.007 0.000 0.846 429 S HN 0.795 nan 8.310 nan 0.000 0.495 430 Q N 1.296 121.114 119.800 0.031 0.000 2.481 430 Q HA -0.206 4.136 4.340 0.004 0.000 0.272 430 Q C 0.533 176.549 176.000 0.027 0.000 1.157 430 Q CA 0.700 56.531 55.803 0.048 0.000 0.935 430 Q CB -2.075 26.678 28.738 0.026 0.000 1.338 430 Q HN 0.780 nan 8.270 nan 0.000 0.494 431 L N -0.674 120.556 121.223 0.013 0.000 2.083 431 L HA -0.090 4.252 4.340 0.004 0.000 0.209 431 L C 1.831 178.699 176.870 -0.003 0.000 1.083 431 L CA 2.181 56.988 54.840 -0.055 0.000 0.752 431 L CB -0.581 41.400 42.059 -0.130 0.000 0.899 431 L HN 0.349 nan 8.230 nan 0.000 0.433 432 F N 0.725 120.626 119.950 -0.081 0.000 2.065 432 F HA -0.268 4.260 4.527 0.003 0.000 0.298 432 F C 2.347 178.127 175.800 -0.034 0.000 1.112 432 F CA 1.843 59.814 58.000 -0.048 0.000 1.212 432 F CB -0.998 37.995 39.000 -0.012 0.000 0.975 432 F HN 0.165 nan 8.300 nan 0.000 0.476 433 A N 0.102 122.867 122.820 -0.092 0.000 1.933 433 A HA -0.212 4.110 4.320 0.004 0.000 0.218 433 A C 2.264 179.759 177.584 -0.149 0.000 1.175 433 A CA 1.914 53.845 52.037 -0.176 0.000 0.628 433 A CB -0.698 18.275 19.000 -0.044 0.000 0.814 433 A HN 0.507 nan 8.150 nan 0.000 0.444 434 K N -0.940 119.395 120.400 -0.109 0.000 2.097 434 K HA -0.068 4.254 4.320 0.004 0.000 0.205 434 K C 1.872 178.391 176.600 -0.136 0.000 1.050 434 K CA 1.230 57.453 56.287 -0.107 0.000 0.938 434 K CB -0.321 32.113 32.500 -0.111 0.000 0.718 434 K HN 0.396 nan 8.250 nan 0.000 0.442 435 L N 1.407 122.514 121.223 -0.193 0.000 2.093 435 L HA -0.093 4.250 4.340 0.004 0.000 0.208 435 L C 1.763 178.546 176.870 -0.145 0.000 1.085 435 L CA 1.488 56.176 54.840 -0.254 0.000 0.755 435 L CB -0.268 41.586 42.059 -0.342 0.000 0.904 435 L HN 0.111 nan 8.230 nan 0.000 0.435 436 L N -1.152 119.977 121.223 -0.156 0.000 2.217 436 L HA -0.163 4.180 4.340 0.004 0.000 0.211 436 L C 2.522 179.399 176.870 0.012 0.000 1.107 436 L CA 0.895 55.698 54.840 -0.060 0.000 0.783 436 L CB -0.483 41.442 42.059 -0.224 0.000 0.919 436 L HN 0.386 nan 8.230 nan 0.000 0.442 437 Q N -0.172 119.616 119.800 -0.019 0.000 2.224 437 Q HA -0.143 4.200 4.340 0.004 0.000 0.203 437 Q C 1.883 177.938 176.000 0.092 0.000 0.970 437 Q CA 0.802 56.619 55.803 0.023 0.000 0.865 437 Q CB 0.144 28.881 28.738 -0.002 0.000 0.922 437 Q HN 0.298 nan 8.270 nan 0.000 0.445 438 K N 0.170 120.652 120.400 0.136 0.000 2.442 438 K HA -0.066 4.257 4.320 0.004 0.000 0.198 438 K C 1.600 178.400 176.600 0.334 0.000 1.042 438 K CA 0.644 57.100 56.287 0.281 0.000 0.958 438 K CB -0.041 32.685 32.500 0.377 0.000 0.766 438 K HN 0.242 nan 8.250 nan 0.000 0.474 439 M N 0.333 120.089 119.600 0.260 0.000 2.374 439 M HA -0.115 4.368 4.480 0.004 0.000 0.264 439 M C 1.760 178.134 176.300 0.124 0.000 1.067 439 M CA 1.271 56.700 55.300 0.215 0.000 1.103 439 M CB -0.094 32.617 32.600 0.184 0.000 1.402 439 M HN -0.004 nan 8.290 nan 0.000 0.444 440 T N 0.076 114.701 114.554 0.117 0.000 2.770 440 T HA -0.122 4.230 4.350 0.004 0.000 0.263 440 T C 1.307 176.051 174.700 0.073 0.000 1.039 440 T CA 1.524 63.670 62.100 0.078 0.000 1.142 440 T CB -0.274 68.636 68.868 0.070 0.000 0.868 440 T HN 0.440 nan 8.240 nan 0.000 0.435 441 D N 1.006 121.486 120.400 0.133 0.000 2.178 441 D HA -0.000 4.642 4.640 0.004 0.000 0.202 441 D C 2.161 178.417 176.300 -0.073 0.000 0.974 441 D CA 0.593 54.673 54.000 0.135 0.000 0.841 441 D CB -0.078 40.943 40.800 0.368 0.000 0.953 441 D HN 0.291 nan 8.370 nan 0.000 0.478 442 L N 0.504 121.647 121.223 -0.132 0.000 2.056 442 L HA -0.160 4.182 4.340 0.004 0.000 0.207 442 L C 2.674 179.430 176.870 -0.191 0.000 1.078 442 L CA 0.993 55.606 54.840 -0.379 0.000 0.749 442 L CB -0.035 41.910 42.059 -0.190 0.000 0.901 442 L HN -0.099 nan 8.230 nan 0.000 0.433 443 R N -0.434 120.025 120.500 -0.068 0.000 2.081 443 R HA -0.205 4.138 4.340 0.004 0.000 0.235 443 R C 2.272 178.550 176.300 -0.037 0.000 1.131 443 R CA 1.417 57.500 56.100 -0.028 0.000 0.960 443 R CB -0.254 30.048 30.300 0.004 0.000 0.856 443 R HN 0.339 nan 8.270 nan 0.000 0.436 444 Q N 0.129 119.905 119.800 -0.041 0.000 2.167 444 Q HA -0.109 4.233 4.340 0.004 0.000 0.202 444 Q C 1.879 177.844 176.000 -0.059 0.000 0.970 444 Q CA 1.657 57.441 55.803 -0.031 0.000 0.855 444 Q CB -0.044 28.689 28.738 -0.009 0.000 0.911 444 Q HN 0.584 nan 8.270 nan 0.000 0.438 445 I N -3.417 117.075 120.570 -0.130 0.000 2.928 445 I HA -0.053 4.120 4.170 0.004 0.000 0.266 445 I C 1.545 177.557 176.117 -0.175 0.000 1.234 445 I CA 0.363 61.550 61.300 -0.187 0.000 1.483 445 I CB 0.050 37.837 38.000 -0.355 0.000 1.097 445 I HN -0.080 nan 8.210 nan 0.000 0.455 446 V N 1.422 121.274 119.914 -0.102 0.000 2.649 446 V HA -0.135 3.987 4.120 0.004 0.000 0.248 446 V C 2.548 178.663 176.094 0.036 0.000 1.054 446 V CA 2.211 64.518 62.300 0.011 0.000 1.073 446 V CB -0.554 31.299 31.823 0.050 0.000 0.699 446 V HN 0.478 nan 8.190 nan 0.000 0.463 447 T N 1.011 115.570 114.554 0.008 0.000 2.737 447 T HA -0.181 4.171 4.350 0.004 0.000 0.265 447 T C 1.699 176.411 174.700 0.021 0.000 1.038 447 T CA 1.775 63.883 62.100 0.013 0.000 1.144 447 T CB -0.249 68.622 68.868 0.005 0.000 0.866 447 T HN 0.813 nan 8.240 nan 0.000 0.434 448 E N 0.627 120.837 120.200 0.017 0.000 2.347 448 E HA -0.168 4.184 4.350 0.004 0.000 0.196 448 E C 2.007 178.635 176.600 0.046 0.000 1.008 448 E CA 0.733 57.144 56.400 0.017 0.000 0.852 448 E CB -0.371 29.334 29.700 0.007 0.000 0.783 448 E HN 0.595 nan 8.360 nan 0.000 0.505 449 H N 2.195 121.262 119.070 -0.004 0.000 2.317 449 H HA -0.081 4.478 4.556 0.004 0.000 0.304 449 H C 2.299 177.676 175.328 0.081 0.000 1.067 449 H CA 2.084 58.175 56.048 0.071 0.000 1.352 449 H CB 0.129 29.955 29.762 0.106 0.000 1.398 449 H HN 0.213 nan 8.280 nan 0.000 0.510 450 V N 0.012 119.976 119.914 0.083 0.000 2.392 450 V HA -0.228 3.895 4.120 0.004 0.000 0.249 450 V C 2.149 178.207 176.094 -0.061 0.000 1.059 450 V CA 2.026 64.326 62.300 -0.001 0.000 1.051 450 V CB -0.846 30.980 31.823 0.005 0.000 0.658 450 V HN 0.321 nan 8.190 nan 0.000 0.455 451 Q N -0.376 119.398 119.800 -0.044 0.000 2.224 451 Q HA -0.029 4.313 4.340 0.004 0.000 0.203 451 Q C 2.105 178.051 176.000 -0.089 0.000 0.970 451 Q CA 1.683 57.454 55.803 -0.053 0.000 0.865 451 Q CB -0.147 28.572 28.738 -0.032 0.000 0.922 451 Q HN 0.667 nan 8.270 nan 0.000 0.445 452 L N 0.140 121.291 121.223 -0.119 0.000 2.127 452 L HA -0.012 4.330 4.340 0.004 0.000 0.203 452 L C 1.776 178.509 176.870 -0.228 0.000 1.080 452 L CA 1.147 55.890 54.840 -0.162 0.000 0.768 452 L CB -0.240 41.741 42.059 -0.129 0.000 0.924 452 L HN 0.215 nan 8.230 nan 0.000 0.444 453 L N -0.365 120.711 121.223 -0.244 0.000 2.633 453 L HA -0.142 4.200 4.340 0.004 0.000 0.235 453 L C 2.071 178.876 176.870 -0.108 0.000 1.163 453 L CA 1.160 55.890 54.840 -0.183 0.000 0.859 453 L CB -0.336 41.618 42.059 -0.174 0.000 0.973 453 L HN 0.651 nan 8.230 nan 0.000 0.451 454 Q N -2.585 117.145 119.800 -0.117 0.000 2.387 454 Q HA -0.006 4.336 4.340 0.004 0.000 0.212 454 Q C 1.798 177.731 176.000 -0.111 0.000 0.925 454 Q CA 0.814 56.568 55.803 -0.082 0.000 0.901 454 Q CB -0.480 28.223 28.738 -0.060 0.000 1.020 454 Q HN 0.282 nan 8.270 nan 0.000 0.545 455 V N 2.038 121.866 119.914 -0.143 0.000 2.469 455 V HA -0.233 3.889 4.120 0.004 0.000 0.251 455 V C 2.373 178.339 176.094 -0.213 0.000 1.064 455 V CA 1.484 63.687 62.300 -0.161 0.000 1.066 455 V CB -0.629 31.088 31.823 -0.176 0.000 0.667 455 V HN 0.488 nan 8.190 nan 0.000 0.461 456 I N 0.388 120.785 120.570 -0.287 0.000 2.439 456 I HA -0.117 4.055 4.170 0.004 0.000 0.251 456 I C 2.289 178.280 176.117 -0.211 0.000 1.139 456 I CA 1.645 62.721 61.300 -0.373 0.000 1.438 456 I CB -0.354 37.264 38.000 -0.637 0.000 1.085 456 I HN 0.277 nan 8.210 nan 0.000 0.427 457 K N 2.228 122.548 120.400 -0.133 0.000 2.288 457 K HA -0.118 4.205 4.320 0.004 0.000 0.201 457 K C 1.828 178.396 176.600 -0.054 0.000 1.048 457 K CA 1.215 57.468 56.287 -0.057 0.000 0.956 457 K CB -0.164 32.323 32.500 -0.021 0.000 0.746 457 K HN 0.447 nan 8.250 nan 0.000 0.461 458 K N -1.331 119.023 120.400 -0.076 0.000 2.387 458 K HA 0.109 4.431 4.320 0.004 0.000 0.198 458 K C -0.530 176.029 176.600 -0.068 0.000 1.022 458 K CA 0.302 56.553 56.287 -0.061 0.000 1.128 458 K CB 0.577 33.041 32.500 -0.059 0.000 0.853 458 K HN -0.129 nan 8.250 nan 0.000 0.523 459 T N 0.786 115.288 114.554 -0.087 0.000 4.152 459 T HA 0.072 4.425 4.350 0.004 0.000 0.237 459 T C -0.450 174.205 174.700 -0.075 0.000 0.971 459 T CA -0.422 61.628 62.100 -0.083 0.000 1.328 459 T CB 0.641 69.444 68.868 -0.108 0.000 0.912 459 T HN 0.470 nan 8.240 nan 0.000 0.587 460 E N 1.403 121.576 120.200 -0.045 0.000 3.952 460 E HA 0.589 4.941 4.350 0.004 0.000 0.223 460 E C 0.620 177.222 176.600 0.002 0.000 1.295 460 E CA 0.918 57.308 56.400 -0.016 0.000 1.670 460 E CB 0.475 30.166 29.700 -0.016 0.000 1.588 460 E HN 0.491 nan 8.360 nan 0.000 0.664 467 P HA -0.173 nan 4.420 nan 0.000 0.214 467 P C 1.478 178.764 177.300 -0.024 0.000 1.163 467 P CA 0.988 63.975 63.100 -0.188 0.000 0.889 467 P CB 0.242 31.782 31.700 -0.267 0.000 0.790 468 L N -1.597 119.657 121.223 0.053 0.000 2.362 468 L HA -0.051 4.291 4.340 0.004 0.000 0.219 468 L C 1.953 178.987 176.870 0.273 0.000 1.134 468 L CA 1.380 56.359 54.840 0.232 0.000 0.807 468 L CB -1.308 40.945 42.059 0.323 0.000 0.927 468 L HN -0.103 nan 8.230 nan 0.000 0.447 469 L N -0.895 120.568 121.223 0.400 0.000 2.068 469 L HA -0.107 4.236 4.340 0.004 0.000 0.204 469 L C 2.353 179.401 176.870 0.297 0.000 1.076 469 L CA 1.530 56.560 54.840 0.318 0.000 0.753 469 L CB -0.597 41.656 42.059 0.323 0.000 0.910 469 L HN 0.350 nan 8.230 nan 0.000 0.439 470 Q N -0.791 119.144 119.800 0.225 0.000 2.364 470 Q HA -0.239 4.104 4.340 0.004 0.000 0.209 470 Q C 1.815 177.895 176.000 0.132 0.000 0.977 470 Q CA 1.295 57.210 55.803 0.187 0.000 0.885 470 Q CB -0.004 28.806 28.738 0.120 0.000 0.941 470 Q HN 0.491 nan 8.270 nan 0.000 0.464 471 E N 1.056 121.309 120.200 0.089 0.000 2.112 471 E HA -0.055 4.297 4.350 0.004 0.000 0.190 471 E C 1.681 178.254 176.600 -0.045 0.000 0.979 471 E CA 0.616 57.032 56.400 0.026 0.000 0.814 471 E CB 0.021 29.733 29.700 0.020 0.000 0.762 471 E HN 0.315 nan 8.360 nan 0.000 0.460 472 I N -0.440 120.062 120.570 -0.113 0.000 2.286 472 I HA -0.240 3.932 4.170 0.004 0.000 0.248 472 I C 0.852 176.610 176.117 -0.599 0.000 1.115 472 I CA 1.134 62.191 61.300 -0.406 0.000 1.392 472 I CB -0.134 37.487 38.000 -0.632 0.000 1.065 472 I HN 0.142 nan 8.210 nan 0.000 0.418 473 Y N -0.156 120.160 120.300 0.026 0.000 2.658 473 Y HA 0.190 4.743 4.550 0.004 0.000 0.276 473 Y C 1.734 177.653 175.900 0.032 0.000 1.167 473 Y CA -0.406 57.705 58.100 0.020 0.000 1.230 473 Y CB -0.112 38.369 38.460 0.035 0.000 1.144 473 Y HN -0.102 nan 8.280 nan 0.000 0.529 474 K N 1.709 122.157 120.400 0.080 0.000 2.360 474 K HA -0.195 4.128 4.320 0.004 0.000 0.201 474 K C 0.686 177.326 176.600 0.067 0.000 1.046 474 K CA 1.733 58.063 56.287 0.072 0.000 0.940 474 K CB -0.360 32.159 32.500 0.032 0.000 0.748 474 K HN 0.599 nan 8.250 nan 0.000 0.465 475 D N -0.611 119.823 120.400 0.057 0.000 2.323 475 D HA -0.037 4.606 4.640 0.004 0.000 0.239 475 D C 0.711 177.076 176.300 0.109 0.000 1.129 475 D CA -0.193 53.843 54.000 0.058 0.000 0.865 475 D CB -0.162 40.653 40.800 0.025 0.000 0.913 475 D HN 0.211 nan 8.370 nan 0.000 0.517 476 L N 0.000 121.302 121.223 0.132 0.000 2.949 476 L HA 0.000 4.342 4.340 0.004 0.000 0.249 476 L CA 0.000 54.938 54.840 0.164 0.000 0.813 476 L CB 0.000 42.164 42.059 0.176 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502