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 3d26_1_B DATA FIRST_RESID 230 DATA SEQUENCE PFTLPNLPLS SLSNSRAPLP ISSMGISPDN VQSVQFQNGR CTLDGRLVGT DATA SEQUENCE TPVSLSHVAK IRGTSNGTVI NLTELDGTPF HPFEGPAPIG FPDLGGCDWH DATA SEQUENCE INMTQFGHSX QTQYDVDTTP DTFVPHLGSI QANGIGSGNY VGVLSWISPP DATA SEQUENCE SHPXGSQVDL WKIPNYGSXI TEATHLAPSV YPPGFGEVLV FFMSKMPGPG DATA SEQUENCE AYNLPCLLPQ EYISHLASEQ APTVGEAALL HYVDPDTGRN LGEFKAYPDG DATA SEQUENCE FLTCVPNGAS SGPQQLPING VFVFVSWVSR FYQLKPV 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 177.350 177.300 0.084 0.000 1.155 230 P CA 0.000 63.176 63.100 0.127 0.000 0.800 230 P CB 0.000 31.782 31.700 0.136 0.000 0.726 231 F N 2.612 122.496 119.950 -0.110 0.000 2.505 231 F HA 0.179 4.706 4.527 -0.000 0.000 0.370 231 F C 0.662 176.255 175.800 -0.345 0.000 1.009 231 F CA 2.066 59.891 58.000 -0.292 0.000 1.244 231 F CB 0.476 39.158 39.000 -0.530 0.000 0.925 231 F HN 0.616 nan 8.300 nan 0.000 0.590 232 T N 4.541 118.539 114.554 -0.927 0.000 2.792 232 T HA 0.722 5.072 4.350 -0.000 0.000 0.303 232 T C -1.046 173.199 174.700 -0.758 0.000 1.310 232 T CA -1.227 60.521 62.100 -0.587 0.000 1.007 232 T CB 1.401 70.155 68.868 -0.189 0.000 1.335 232 T HN 0.655 nan 8.240 nan 0.000 0.504 233 L N 0.552 121.427 121.223 -0.580 0.000 2.333 233 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 233 L C -2.574 173.777 176.870 -0.866 0.000 1.014 233 L CA -2.852 51.513 54.840 -0.792 0.000 0.820 233 L CB 2.479 44.209 42.059 -0.549 0.000 1.352 233 L HN 0.490 nan 8.230 nan 0.000 0.421 234 P HA -0.015 nan 4.420 nan 0.000 0.263 234 P C -0.717 176.399 177.300 -0.306 0.000 1.195 234 P CA -0.006 62.667 63.100 -0.711 0.000 0.762 234 P CB 0.262 31.661 31.700 -0.502 0.000 0.799 235 N N 4.199 122.782 118.700 -0.194 0.000 3.245 235 N HA 0.152 4.892 4.740 -0.000 0.000 0.296 235 N C -1.188 174.294 175.510 -0.047 0.000 1.254 235 N CA 0.206 53.201 53.050 -0.091 0.000 1.190 235 N CB -0.894 37.551 38.487 -0.071 0.000 1.460 235 N HN 0.294 nan 8.380 nan 0.000 0.538 236 L N 1.103 122.319 121.223 -0.012 0.000 2.409 236 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 236 L C -2.360 174.541 176.870 0.051 0.000 0.992 236 L CA -2.301 52.550 54.840 0.019 0.000 0.817 236 L CB 2.547 44.626 42.059 0.033 0.000 1.350 236 L HN 0.123 nan 8.230 nan 0.000 0.411 237 P HA 0.130 nan 4.420 nan 0.000 0.271 237 P C 0.497 177.844 177.300 0.079 0.000 1.220 237 P CA -0.448 62.671 63.100 0.032 0.000 0.768 237 P CB 0.720 32.424 31.700 0.008 0.000 0.848 238 L N 2.914 124.214 121.223 0.130 0.000 2.089 238 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 238 L C 2.302 179.238 176.870 0.110 0.000 1.079 238 L CA 2.474 57.407 54.840 0.156 0.000 0.758 238 L CB -1.691 40.528 42.059 0.265 0.000 0.891 238 L HN 0.423 nan 8.230 nan 0.000 0.433 239 S N -1.947 113.810 115.700 0.095 0.000 2.469 239 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 239 S C 1.741 176.370 174.600 0.049 0.000 0.998 239 S CA 0.911 59.152 58.200 0.070 0.000 0.957 239 S CB -0.638 62.596 63.200 0.058 0.000 0.764 239 S HN 0.542 nan 8.310 nan 0.000 0.514 240 S N 0.358 116.084 115.700 0.044 0.000 2.572 240 S HA 0.463 4.933 4.470 -0.000 0.000 0.228 240 S C 0.295 174.914 174.600 0.032 0.000 0.963 240 S CA -0.796 57.424 58.200 0.033 0.000 0.939 240 S CB -0.429 62.787 63.200 0.027 0.000 0.804 240 S HN 0.458 nan 8.310 nan 0.000 0.480 241 L N 0.582 121.824 121.223 0.032 0.000 2.335 241 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 241 L C 0.422 177.293 176.870 0.001 0.000 1.016 241 L CA -0.887 53.961 54.840 0.014 0.000 0.805 241 L CB 1.511 43.564 42.059 -0.011 0.000 1.311 241 L HN 0.152 nan 8.230 nan 0.000 0.456 242 S N -0.216 115.474 115.700 -0.017 0.000 2.681 242 S HA 0.326 4.796 4.470 -0.000 0.000 0.299 242 S C -0.479 174.096 174.600 -0.041 0.000 1.113 242 S CA -0.728 57.462 58.200 -0.017 0.000 1.013 242 S CB 1.457 64.653 63.200 -0.007 0.000 1.076 242 S HN 0.624 nan 8.310 nan 0.000 0.534 243 N N 0.582 119.267 118.700 -0.025 0.000 2.467 243 N HA 0.112 4.852 4.740 -0.000 0.000 0.262 243 N C 0.702 176.189 175.510 -0.039 0.000 1.234 243 N CA 0.346 53.379 53.050 -0.028 0.000 0.952 243 N CB 1.254 39.723 38.487 -0.030 0.000 1.158 243 N HN 0.673 nan 8.380 nan 0.000 0.463 244 S N 1.313 116.992 115.700 -0.035 0.000 2.540 244 S HA 0.269 4.739 4.470 -0.000 0.000 0.218 244 S C 0.989 175.569 174.600 -0.033 0.000 0.977 244 S CA -0.241 57.947 58.200 -0.019 0.000 0.918 244 S CB 0.319 63.525 63.200 0.009 0.000 0.806 244 S HN 0.611 nan 8.310 nan 0.000 0.496 245 R N 0.604 121.054 120.500 -0.083 0.000 2.446 245 R HA 0.589 4.929 4.340 -0.000 0.000 0.254 245 R C 0.101 176.304 176.300 -0.160 0.000 0.918 245 R CA 0.526 56.546 56.100 -0.134 0.000 1.069 245 R CB 1.110 31.272 30.300 -0.230 0.000 1.194 245 R HN 0.405 nan 8.270 nan 0.000 0.534 246 A N 1.393 124.138 122.820 -0.125 0.000 2.589 246 A HA 0.410 4.730 4.320 -0.000 0.000 0.296 246 A C -2.742 174.798 177.584 -0.074 0.000 1.062 246 A CA -1.365 50.598 52.037 -0.124 0.000 0.686 246 A CB 1.406 20.321 19.000 -0.140 0.000 1.282 246 A HN -0.141 nan 8.150 nan 0.000 0.404 247 P HA 0.385 nan 4.420 nan 0.000 0.237 247 P C -1.076 176.212 177.300 -0.021 0.000 1.788 247 P CA 0.390 63.471 63.100 -0.031 0.000 1.061 247 P CB -0.515 31.170 31.700 -0.025 0.000 1.967 248 L N 3.447 124.657 121.223 -0.021 0.000 2.401 248 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 248 L C -2.261 174.610 176.870 0.001 0.000 0.991 248 L CA -2.962 51.873 54.840 -0.008 0.000 0.818 248 L CB 3.022 45.075 42.059 -0.011 0.000 1.321 248 L HN -0.044 nan 8.230 nan 0.000 0.413 249 P HA 0.049 nan 4.420 nan 0.000 0.269 249 P C -0.722 176.596 177.300 0.031 0.000 1.215 249 P CA -0.229 62.882 63.100 0.019 0.000 0.780 249 P CB 0.896 32.608 31.700 0.021 0.000 0.898 250 I N 2.414 123.011 120.570 0.045 0.000 2.496 250 I HA -0.027 4.143 4.170 -0.000 0.000 0.285 250 I C 1.706 177.869 176.117 0.075 0.000 1.080 250 I CA 0.588 61.935 61.300 0.078 0.000 1.404 250 I CB 0.572 38.642 38.000 0.117 0.000 1.403 250 I HN 0.479 nan 8.210 nan 0.000 0.539 251 S N 3.066 118.811 115.700 0.075 0.000 2.520 251 S HA 0.243 4.713 4.470 -0.000 0.000 0.219 251 S C 0.448 175.090 174.600 0.071 0.000 1.028 251 S CA 0.138 58.375 58.200 0.063 0.000 0.921 251 S CB 0.319 63.547 63.200 0.048 0.000 0.844 251 S HN 0.745 nan 8.310 nan 0.000 0.495 252 S N -0.121 115.630 115.700 0.084 0.000 2.660 252 S HA 0.611 5.081 4.470 -0.000 0.000 0.264 252 S C -1.408 173.227 174.600 0.058 0.000 1.131 252 S CA -1.093 57.150 58.200 0.072 0.000 0.846 252 S CB 0.593 63.831 63.200 0.064 0.000 1.151 252 S HN 0.199 nan 8.310 nan 0.000 0.486 253 M N 0.461 120.067 119.600 0.011 0.000 2.664 253 M HA 0.785 5.265 4.480 -0.000 0.000 0.314 253 M C 0.262 176.588 176.300 0.043 0.000 1.200 253 M CA -0.273 54.988 55.300 -0.065 0.000 0.916 253 M CB 2.236 34.732 32.600 -0.174 0.000 1.717 253 M HN 1.187 nan 8.290 nan 0.000 0.470 254 G N 1.266 110.134 108.800 0.112 0.000 2.619 254 G HA2 0.697 4.657 3.960 -0.000 0.000 0.305 254 G HA3 0.697 4.657 3.960 -0.000 0.000 0.305 254 G C -1.859 173.251 174.900 0.350 0.000 1.330 254 G CA -0.537 44.689 45.100 0.210 0.000 0.789 254 G HN 0.494 nan 8.290 nan 0.000 0.487 255 I N 0.506 121.269 120.570 0.322 0.000 2.957 255 I HA 0.493 4.663 4.170 -0.000 0.000 0.310 255 I C 0.815 177.006 176.117 0.123 0.000 1.063 255 I CA -0.928 60.569 61.300 0.328 0.000 1.033 255 I CB 1.659 39.750 38.000 0.153 0.000 1.230 255 I HN 0.677 nan 8.210 nan 0.000 0.447 256 S N 3.300 118.898 115.700 -0.169 0.000 2.592 256 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 256 S C -2.563 171.631 174.600 -0.677 0.000 1.326 256 S CA -0.921 56.622 58.200 -1.095 0.000 1.024 256 S CB 0.519 63.093 63.200 -1.044 0.000 0.921 256 S HN 0.350 nan 8.310 nan 0.000 0.527 257 P HA 0.200 nan 4.420 nan 0.000 0.271 257 P C 0.178 177.290 177.300 -0.314 0.000 1.233 257 P CA -0.320 62.531 63.100 -0.415 0.000 0.789 257 P CB 0.317 31.782 31.700 -0.391 0.000 0.951 258 D N 0.327 120.618 120.400 -0.181 0.000 2.221 258 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 258 D C 1.114 177.336 176.300 -0.129 0.000 0.982 258 D CA 1.130 55.054 54.000 -0.128 0.000 0.857 258 D CB -0.516 40.237 40.800 -0.079 0.000 0.934 258 D HN 0.487 nan 8.370 nan 0.000 0.475 259 N N 0.538 119.149 118.700 -0.148 0.000 2.434 259 N HA -0.048 4.692 4.740 -0.000 0.000 0.196 259 N C -0.294 175.128 175.510 -0.146 0.000 1.183 259 N CA 0.120 53.098 53.050 -0.120 0.000 0.849 259 N CB 0.682 39.112 38.487 -0.096 0.000 0.992 259 N HN -0.031 nan 8.380 nan 0.000 0.460 260 V N 1.563 121.349 119.914 -0.213 0.000 2.380 260 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 260 V C 0.378 176.379 176.094 -0.155 0.000 1.015 260 V CA -0.574 61.595 62.300 -0.219 0.000 0.834 260 V CB 1.850 33.414 31.823 -0.431 0.000 1.009 260 V HN 0.024 nan 8.190 nan 0.000 0.428 261 Q N 1.929 121.685 119.800 -0.075 0.000 2.376 261 Q HA 0.176 4.516 4.340 -0.000 0.000 0.206 261 Q C 0.872 176.875 176.000 0.004 0.000 0.921 261 Q CA 0.547 56.336 55.803 -0.023 0.000 0.911 261 Q CB 1.047 29.793 28.738 0.014 0.000 1.032 261 Q HN 0.865 nan 8.270 nan 0.000 0.510 262 S N -1.645 114.030 115.700 -0.043 0.000 2.685 262 S HA 0.725 5.195 4.470 -0.000 0.000 0.282 262 S C -0.805 173.686 174.600 -0.182 0.000 1.159 262 S CA -0.836 57.267 58.200 -0.163 0.000 0.833 262 S CB 2.310 65.345 63.200 -0.275 0.000 1.151 262 S HN -0.104 nan 8.310 nan 0.000 0.485 263 V N 0.516 120.247 119.914 -0.304 0.000 2.888 263 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 263 V C -1.025 174.831 176.094 -0.395 0.000 1.114 263 V CA -0.342 61.736 62.300 -0.370 0.000 0.940 263 V CB 2.117 33.641 31.823 -0.498 0.000 1.021 263 V HN 1.053 nan 8.190 nan 0.000 0.426 264 Q N 4.377 124.019 119.800 -0.263 0.000 2.215 264 Q HA 0.418 4.758 4.340 -0.000 0.000 0.337 264 Q C -0.720 175.371 176.000 0.152 0.000 0.887 264 Q CA -0.304 55.455 55.803 -0.073 0.000 1.134 264 Q CB 0.387 29.128 28.738 0.005 0.000 1.303 264 Q HN 0.722 nan 8.270 nan 0.000 0.421 265 F N 0.957 120.980 119.950 0.121 0.000 2.629 265 F HA -0.082 4.445 4.527 -0.000 0.000 0.377 265 F C 1.558 177.435 175.800 0.128 0.000 1.101 265 F CA -0.306 57.774 58.000 0.132 0.000 1.301 265 F CB 0.779 39.857 39.000 0.129 0.000 1.062 265 F HN 0.290 nan 8.300 nan 0.000 0.583 266 Q N 1.263 121.270 119.800 0.344 0.000 2.339 266 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 266 Q C -0.035 176.076 176.000 0.185 0.000 0.925 266 Q CA 0.611 56.549 55.803 0.226 0.000 0.898 266 Q CB 0.033 28.897 28.738 0.210 0.000 1.013 266 Q HN 0.547 nan 8.270 nan 0.000 0.504 267 N N -0.359 118.451 118.700 0.183 0.000 2.430 267 N HA 0.382 5.122 4.740 -0.000 0.000 0.298 267 N C 0.360 175.953 175.510 0.139 0.000 1.130 267 N CA 0.580 53.705 53.050 0.124 0.000 0.894 267 N CB 1.595 40.124 38.487 0.069 0.000 1.209 267 N HN 0.205 nan 8.380 nan 0.000 0.503 268 G N 0.815 109.682 108.800 0.112 0.000 2.149 268 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 268 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 268 G C -0.436 174.563 174.900 0.165 0.000 1.018 268 G CA -0.235 44.940 45.100 0.125 0.000 0.728 268 G HN 0.408 nan 8.290 nan 0.000 0.508 269 R N -0.403 120.186 120.500 0.149 0.000 2.337 269 R HA 0.657 4.997 4.340 -0.000 0.000 0.319 269 R C -0.599 175.774 176.300 0.122 0.000 0.954 269 R CA -0.356 55.835 56.100 0.152 0.000 0.840 269 R CB 0.907 31.297 30.300 0.149 0.000 1.164 269 R HN 0.537 nan 8.270 nan 0.000 0.472 270 C N 2.425 121.801 119.300 0.127 0.000 2.811 270 C HA 0.487 4.947 4.460 -0.000 0.000 0.352 270 C C 0.470 175.529 174.990 0.115 0.000 1.098 270 C CA -0.326 58.758 59.018 0.109 0.000 1.295 270 C CB 1.450 29.253 27.740 0.106 0.000 1.758 270 C HN 0.990 nan 8.230 nan 0.000 0.488 271 T N 3.097 117.708 114.554 0.095 0.000 2.828 271 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 271 T C 1.296 176.057 174.700 0.101 0.000 1.019 271 T CA -0.552 61.596 62.100 0.080 0.000 1.031 271 T CB 0.616 69.515 68.868 0.052 0.000 1.001 271 T HN 0.675 nan 8.240 nan 0.000 0.531 272 L N 0.246 121.522 121.223 0.087 0.000 2.353 272 L HA -0.032 4.308 4.340 -0.000 0.000 0.220 272 L C 2.528 179.507 176.870 0.181 0.000 1.133 272 L CA 1.037 55.983 54.840 0.178 0.000 0.798 272 L CB -0.566 41.483 42.059 -0.016 0.000 0.922 272 L HN 0.785 nan 8.230 nan 0.000 0.445 273 D N 0.607 121.047 120.400 0.066 0.000 2.312 273 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 273 D C 1.535 177.873 176.300 0.063 0.000 0.964 273 D CA 1.141 55.165 54.000 0.040 0.000 0.877 273 D CB 0.351 41.151 40.800 -0.001 0.000 0.924 273 D HN 0.381 nan 8.370 nan 0.000 0.515 274 G N 1.196 110.044 108.800 0.079 0.000 2.131 274 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.201 274 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.201 274 G C 0.312 175.238 174.900 0.043 0.000 1.000 274 G CA 0.105 45.239 45.100 0.058 0.000 0.680 274 G HN 0.438 nan 8.290 nan 0.000 0.514 275 R N 0.585 121.114 120.500 0.048 0.000 2.207 275 R HA 0.605 4.945 4.340 -0.000 0.000 0.334 275 R C 0.553 176.885 176.300 0.053 0.000 1.013 275 R CA -0.765 55.361 56.100 0.042 0.000 0.858 275 R CB 0.177 30.500 30.300 0.038 0.000 1.094 275 R HN 0.232 nan 8.270 nan 0.000 0.457 276 L N 4.899 126.150 121.223 0.047 0.000 2.380 276 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 276 L C -0.243 176.663 176.870 0.060 0.000 1.138 276 L CA -0.490 54.382 54.840 0.053 0.000 0.832 276 L CB 1.252 43.334 42.059 0.038 0.000 1.124 276 L HN 0.367 nan 8.230 nan 0.000 0.454 277 V N 1.823 121.781 119.914 0.073 0.000 2.960 277 V HA 0.796 4.916 4.120 -0.000 0.000 0.315 277 V C 0.743 176.885 176.094 0.081 0.000 1.087 277 V CA 0.173 62.519 62.300 0.077 0.000 0.982 277 V CB 1.335 33.211 31.823 0.088 0.000 1.039 277 V HN 1.056 nan 8.190 nan 0.000 0.437 278 G N 3.068 111.912 108.800 0.074 0.000 2.583 278 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 278 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 278 G C 0.798 175.738 174.900 0.067 0.000 1.203 278 G CA 0.829 45.969 45.100 0.067 0.000 0.987 278 G HN 1.585 nan 8.290 nan 0.000 0.554 279 T N -1.704 112.895 114.554 0.075 0.000 3.122 279 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 279 T C 0.992 175.744 174.700 0.085 0.000 1.067 279 T CA 1.196 63.348 62.100 0.087 0.000 0.966 279 T CB -0.107 68.830 68.868 0.114 0.000 1.002 279 T HN 0.815 nan 8.240 nan 0.000 0.542 280 T N 5.724 120.326 114.554 0.080 0.000 2.871 280 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 280 T C -2.116 172.605 174.700 0.034 0.000 0.998 280 T CA -0.436 61.704 62.100 0.066 0.000 1.162 280 T CB 0.612 69.525 68.868 0.075 0.000 0.947 280 T HN 0.388 nan 8.240 nan 0.000 0.536 281 P HA 0.412 nan 4.420 nan 0.000 0.288 281 P C 0.663 177.932 177.300 -0.051 0.000 1.297 281 P CA -0.674 62.390 63.100 -0.061 0.000 0.864 281 P CB 1.550 33.194 31.700 -0.094 0.000 1.237 282 V N -0.523 119.329 119.914 -0.104 0.000 2.346 282 V HA -0.059 4.061 4.120 -0.000 0.000 0.244 282 V C 1.547 177.630 176.094 -0.018 0.000 1.037 282 V CA 1.822 64.091 62.300 -0.051 0.000 1.029 282 V CB -0.470 31.315 31.823 -0.063 0.000 0.663 282 V HN 0.651 nan 8.190 nan 0.000 0.454 283 S N -0.616 115.068 115.700 -0.027 0.000 2.565 283 S HA 0.330 4.800 4.470 -0.000 0.000 0.290 283 S C 0.657 175.330 174.600 0.121 0.000 1.150 283 S CA -0.621 57.622 58.200 0.073 0.000 1.058 283 S CB 1.271 64.557 63.200 0.143 0.000 1.032 283 S HN 0.306 nan 8.310 nan 0.000 0.510 284 L N 4.019 125.295 121.223 0.089 0.000 2.353 284 L HA -0.037 4.303 4.340 -0.000 0.000 0.220 284 L C 2.096 179.017 176.870 0.085 0.000 1.133 284 L CA 1.704 56.585 54.840 0.068 0.000 0.798 284 L CB -0.746 41.336 42.059 0.039 0.000 0.922 284 L HN 0.919 nan 8.230 nan 0.000 0.445 285 S N -2.578 113.199 115.700 0.129 0.000 2.595 285 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 285 S C 1.165 175.769 174.600 0.006 0.000 0.974 285 S CA 0.604 58.847 58.200 0.072 0.000 0.942 285 S CB -0.410 62.827 63.200 0.063 0.000 0.766 285 S HN 0.586 nan 8.310 nan 0.000 0.536 286 H N -0.353 118.725 119.070 0.014 0.000 2.986 286 H HA 0.457 5.013 4.556 -0.000 0.000 0.267 286 H C -0.074 175.250 175.328 -0.007 0.000 1.072 286 H CA -0.335 55.721 56.048 0.015 0.000 1.202 286 H CB 0.455 30.234 29.762 0.028 0.000 1.535 286 H HN 0.206 nan 8.280 nan 0.000 0.522 287 V N 1.485 121.452 119.914 0.088 0.000 2.521 287 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 287 V C 0.917 176.968 176.094 -0.071 0.000 1.034 287 V CA 0.225 62.530 62.300 0.010 0.000 1.045 287 V CB 0.337 32.158 31.823 -0.003 0.000 0.974 287 V HN 0.630 nan 8.190 nan 0.000 0.480 288 A N 4.138 126.880 122.820 -0.130 0.000 2.791 288 A HA -0.199 4.121 4.320 -0.000 0.000 0.292 288 A C 0.348 177.776 177.584 -0.259 0.000 1.487 288 A CA 1.236 53.111 52.037 -0.271 0.000 0.760 288 A CB -1.659 17.162 19.000 -0.298 0.000 1.031 288 A HN 0.748 nan 8.150 nan 0.000 0.503 289 K N -0.659 119.635 120.400 -0.176 0.000 2.328 289 K HA 0.840 5.160 4.320 -0.000 0.000 0.246 289 K C 0.008 176.545 176.600 -0.105 0.000 0.955 289 K CA -0.282 55.927 56.287 -0.129 0.000 0.817 289 K CB 2.213 34.673 32.500 -0.066 0.000 1.208 289 K HN 0.847 nan 8.250 nan 0.000 0.432 290 I N -1.956 118.580 120.570 -0.056 0.000 3.042 290 I HA 0.668 4.838 4.170 -0.000 0.000 0.310 290 I C -1.054 175.106 176.117 0.072 0.000 1.117 290 I CA -0.962 60.367 61.300 0.049 0.000 1.003 290 I CB 2.347 40.398 38.000 0.085 0.000 1.228 290 I HN 0.320 nan 8.210 nan 0.000 0.443 291 R N 2.209 122.772 120.500 0.106 0.000 2.535 291 R HA 0.810 5.150 4.340 -0.000 0.000 0.274 291 R C -1.008 175.348 176.300 0.092 0.000 1.090 291 R CA -0.416 55.740 56.100 0.092 0.000 0.930 291 R CB 1.891 32.245 30.300 0.090 0.000 1.223 291 R HN 1.199 nan 8.270 nan 0.000 0.441 292 G N 0.500 109.358 108.800 0.096 0.000 2.356 292 G HA2 0.258 4.218 3.960 -0.000 0.000 0.294 292 G HA3 0.258 4.218 3.960 -0.000 0.000 0.294 292 G C -1.603 173.359 174.900 0.102 0.000 1.423 292 G CA -0.401 44.748 45.100 0.081 0.000 0.806 292 G HN 0.325 nan 8.290 nan 0.000 0.527 293 T N 0.567 115.169 114.554 0.079 0.000 2.794 293 T HA 0.657 5.006 4.350 -0.000 0.000 0.280 293 T C 0.106 174.847 174.700 0.068 0.000 0.987 293 T CA -0.185 61.971 62.100 0.094 0.000 0.993 293 T CB 1.436 70.344 68.868 0.067 0.000 0.939 293 T HN 0.771 nan 8.240 nan 0.000 0.449 294 S N 1.730 117.488 115.700 0.097 0.000 2.608 294 S HA 0.396 4.866 4.470 -0.000 0.000 0.291 294 S C 0.708 175.336 174.600 0.047 0.000 1.146 294 S CA -0.826 57.395 58.200 0.034 0.000 1.043 294 S CB 0.378 63.561 63.200 -0.028 0.000 1.037 294 S HN 0.870 nan 8.310 nan 0.000 0.520 295 N N 1.830 120.542 118.700 0.018 0.000 2.238 295 N HA 0.320 5.060 4.740 -0.000 0.000 0.235 295 N C 0.939 176.455 175.510 0.011 0.000 1.209 295 N CA -0.141 52.921 53.050 0.020 0.000 0.879 295 N CB 0.632 39.128 38.487 0.015 0.000 1.136 295 N HN 0.884 nan 8.380 nan 0.000 0.517 296 G N 0.226 109.026 108.800 -0.000 0.000 2.253 296 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 296 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 296 G C 0.827 175.721 174.900 -0.010 0.000 0.998 296 G CA 0.982 46.077 45.100 -0.008 0.000 0.621 296 G HN 0.419 nan 8.290 nan 0.000 0.524 297 T N -0.926 113.625 114.554 -0.005 0.000 3.085 297 T HA 0.495 4.845 4.350 -0.000 0.000 0.241 297 T C 0.807 175.511 174.700 0.005 0.000 0.988 297 T CA 1.360 63.462 62.100 0.003 0.000 1.117 297 T CB 0.622 69.495 68.868 0.008 0.000 0.978 297 T HN 1.481 nan 8.240 nan 0.000 0.454 298 V N -0.819 119.095 119.914 -0.000 0.000 3.130 298 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 298 V C -1.641 174.445 176.094 -0.013 0.000 1.158 298 V CA -1.486 60.817 62.300 0.004 0.000 1.029 298 V CB 2.272 34.101 31.823 0.010 0.000 1.057 298 V HN 0.211 nan 8.190 nan 0.000 0.436 299 I N 2.488 123.053 120.570 -0.009 0.000 2.411 299 I HA 0.421 4.591 4.170 -0.000 0.000 0.284 299 I C -0.547 175.574 176.117 0.007 0.000 1.012 299 I CA -0.442 60.846 61.300 -0.019 0.000 1.119 299 I CB 1.489 39.449 38.000 -0.067 0.000 1.261 299 I HN 0.628 nan 8.210 nan 0.000 0.448 300 N N 7.831 126.537 118.700 0.010 0.000 2.411 300 N HA 0.358 5.098 4.740 -0.000 0.000 0.259 300 N C -0.489 175.032 175.510 0.018 0.000 1.103 300 N CA -0.196 52.860 53.050 0.009 0.000 0.954 300 N CB 1.432 39.924 38.487 0.009 0.000 1.085 300 N HN 0.429 nan 8.380 nan 0.000 0.485 301 L N 1.479 122.706 121.223 0.007 0.000 2.418 301 L HA 0.393 4.733 4.340 -0.000 0.000 0.265 301 L C 1.310 178.190 176.870 0.016 0.000 1.143 301 L CA -0.308 54.537 54.840 0.008 0.000 0.809 301 L CB 0.857 42.886 42.059 -0.050 0.000 1.124 301 L HN 0.521 nan 8.230 nan 0.000 0.456 302 T N -2.619 111.954 114.554 0.031 0.000 2.831 302 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 302 T C -0.404 174.328 174.700 0.055 0.000 1.070 302 T CA -1.115 61.019 62.100 0.057 0.000 1.010 302 T CB 1.689 70.595 68.868 0.063 0.000 1.264 302 T HN 0.354 nan 8.240 nan 0.000 0.532 303 E N 0.607 120.860 120.200 0.088 0.000 2.392 303 E HA 0.148 4.498 4.350 -0.000 0.000 0.256 303 E C 1.207 177.868 176.600 0.102 0.000 1.145 303 E CA -0.645 55.815 56.400 0.099 0.000 0.929 303 E CB 0.608 30.385 29.700 0.129 0.000 0.998 303 E HN 0.477 nan 8.360 nan 0.000 0.442 304 L N 1.575 122.867 121.223 0.114 0.000 2.137 304 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 304 L C 1.624 178.549 176.870 0.092 0.000 1.085 304 L CA 1.831 56.720 54.840 0.081 0.000 0.760 304 L CB -0.667 41.400 42.059 0.012 0.000 0.893 304 L HN 0.529 nan 8.230 nan 0.000 0.434 305 D N -0.621 119.842 120.400 0.106 0.000 2.123 305 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 305 D C 1.795 178.141 176.300 0.076 0.000 0.992 305 D CA 1.677 55.731 54.000 0.090 0.000 0.833 305 D CB 0.081 40.940 40.800 0.099 0.000 0.954 305 D HN 0.539 nan 8.370 nan 0.000 0.455 306 G N -1.039 107.813 108.800 0.086 0.000 2.238 306 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 306 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 306 G C 0.584 175.524 174.900 0.067 0.000 0.996 306 G CA 0.620 45.767 45.100 0.078 0.000 0.632 306 G HN 0.597 nan 8.290 nan 0.000 0.503 307 T N 1.269 115.866 114.554 0.073 0.000 2.926 307 T HA 0.550 4.900 4.350 -0.000 0.000 0.307 307 T C -1.570 173.176 174.700 0.077 0.000 1.059 307 T CA -0.506 61.638 62.100 0.075 0.000 1.122 307 T CB 1.790 70.708 68.868 0.083 0.000 0.972 307 T HN 0.307 nan 8.240 nan 0.000 0.545 308 P HA 0.209 nan 4.420 nan 0.000 0.269 308 P C -1.038 176.257 177.300 -0.009 0.000 1.215 308 P CA -0.423 62.676 63.100 -0.002 0.000 0.780 308 P CB 0.361 32.048 31.700 -0.023 0.000 0.898 309 F N 2.258 122.021 119.950 -0.312 0.000 2.522 309 F HA 0.499 5.026 4.527 -0.000 0.000 0.324 309 F C -0.597 174.835 175.800 -0.614 0.000 1.077 309 F CA -0.546 57.263 58.000 -0.318 0.000 0.944 309 F CB 1.539 40.411 39.000 -0.214 0.000 1.175 309 F HN 0.341 nan 8.300 nan 0.000 0.468 310 H N 4.956 123.218 119.070 -1.347 0.000 2.771 310 H HA 0.321 4.877 4.556 -0.000 0.000 0.361 310 H C -2.143 172.319 175.328 -1.443 0.000 1.108 310 H CA -1.669 53.719 56.048 -1.100 0.000 1.201 310 H CB 1.808 31.086 29.762 -0.806 0.000 1.681 310 H HN 0.279 nan 8.280 nan 0.000 0.534 311 P HA -0.280 nan 4.420 nan 0.000 0.220 311 P C 1.329 178.501 177.300 -0.213 0.000 1.155 311 P CA 1.617 64.363 63.100 -0.589 0.000 0.880 311 P CB -0.035 31.437 31.700 -0.380 0.000 0.790 312 F N 0.190 120.044 119.950 -0.159 0.000 2.333 312 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 312 F C 1.603 177.235 175.800 -0.279 0.000 1.083 312 F CA 1.033 58.914 58.000 -0.197 0.000 1.395 312 F CB -1.604 37.295 39.000 -0.169 0.000 1.056 312 F HN -0.025 nan 8.300 nan 0.000 0.529 313 E N 0.716 120.455 120.200 -0.768 0.000 2.274 313 E HA 0.300 4.649 4.350 -0.000 0.000 0.194 313 E C 1.205 177.773 176.600 -0.054 0.000 0.996 313 E CA 0.594 56.739 56.400 -0.424 0.000 0.840 313 E CB -0.172 29.181 29.700 -0.579 0.000 0.772 313 E HN 0.636 nan 8.360 nan 0.000 0.491 314 G N -0.440 108.405 108.800 0.075 0.000 2.356 314 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.288 314 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.288 314 G C -2.515 172.644 174.900 0.432 0.000 1.302 314 G CA -0.594 44.661 45.100 0.258 0.000 0.887 314 G HN -0.251 nan 8.290 nan 0.000 0.521 315 P HA 0.229 nan 4.420 nan 0.000 0.222 315 P C 0.697 177.974 177.300 -0.038 0.000 1.147 315 P CA 2.268 65.276 63.100 -0.153 0.000 0.790 315 P CB 0.370 31.549 31.700 -0.868 0.000 0.780 316 A N -2.160 120.632 122.820 -0.046 0.000 2.490 316 A HA 0.577 4.897 4.320 -0.000 0.000 0.292 316 A C -3.190 173.973 177.584 -0.702 0.000 1.047 316 A CA -1.239 50.493 52.037 -0.508 0.000 0.632 316 A CB 0.067 18.760 19.000 -0.511 0.000 1.323 316 A HN -0.245 nan 8.150 nan 0.000 0.448 317 P HA 0.281 nan 4.420 nan 0.000 0.270 317 P C -0.095 177.167 177.300 -0.063 0.000 1.223 317 P CA -0.282 62.485 63.100 -0.554 0.000 0.785 317 P CB 0.232 31.687 31.700 -0.408 0.000 0.923 318 I N 1.281 121.885 120.570 0.058 0.000 2.845 318 I HA -0.062 4.108 4.170 -0.000 0.000 0.296 318 I C 1.876 178.075 176.117 0.138 0.000 1.216 318 I CA 1.655 63.017 61.300 0.103 0.000 1.438 318 I CB -1.283 36.778 38.000 0.102 0.000 1.342 318 I HN 0.822 nan 8.210 nan 0.000 0.577 319 G N 5.945 114.826 108.800 0.135 0.000 2.212 319 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.266 319 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.266 319 G C 0.405 175.367 174.900 0.103 0.000 0.978 319 G CA -0.019 45.155 45.100 0.123 0.000 0.632 319 G HN 0.548 nan 8.290 nan 0.000 0.537 320 F N 2.991 122.950 119.950 0.015 0.000 2.623 320 F HA 0.436 4.963 4.527 -0.000 0.000 0.383 320 F C -1.299 174.502 175.800 0.002 0.000 1.077 320 F CA -1.119 56.896 58.000 0.024 0.000 1.268 320 F CB 0.513 39.561 39.000 0.081 0.000 1.053 320 F HN -0.010 nan 8.300 nan 0.000 0.571 321 P HA -0.071 nan 4.420 nan 0.000 0.263 321 P C -0.436 176.740 177.300 -0.207 0.000 1.175 321 P CA 0.546 63.225 63.100 -0.701 0.000 0.761 321 P CB 0.409 31.133 31.700 -1.627 0.000 0.794 322 D N 3.196 123.546 120.400 -0.083 0.000 2.501 322 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 322 D C -0.308 176.060 176.300 0.113 0.000 1.202 322 D CA 0.145 54.259 54.000 0.189 0.000 0.829 322 D CB -0.218 40.723 40.800 0.235 0.000 1.023 322 D HN 0.248 nan 8.370 nan 0.000 0.499 323 L N 1.367 122.604 121.223 0.024 0.000 2.295 323 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 323 L C 1.214 178.240 176.870 0.260 0.000 1.079 323 L CA -0.623 54.249 54.840 0.054 0.000 0.830 323 L CB 1.084 43.087 42.059 -0.093 0.000 1.200 323 L HN -0.025 nan 8.230 nan 0.000 0.438 324 G N 1.309 110.181 108.800 0.120 0.000 2.525 324 G HA2 0.422 4.382 3.960 -0.000 0.000 0.287 324 G HA3 0.422 4.382 3.960 -0.000 0.000 0.287 324 G C 0.784 175.687 174.900 0.004 0.000 1.350 324 G CA -0.112 45.021 45.100 0.055 0.000 1.039 324 G HN 0.885 nan 8.290 nan 0.000 0.513 325 G N -2.140 106.638 108.800 -0.037 0.000 2.390 325 G HA2 0.079 4.039 3.960 -0.000 0.000 0.299 325 G HA3 0.079 4.039 3.960 -0.000 0.000 0.299 325 G C 0.436 175.280 174.900 -0.094 0.000 1.002 325 G CA 1.038 46.110 45.100 -0.048 0.000 0.979 325 G HN 2.266 nan 8.290 nan 0.000 0.513 326 C N -2.846 116.362 119.300 -0.153 0.000 3.045 326 C HA 0.629 5.089 4.460 -0.000 0.000 0.338 326 C C -0.584 174.220 174.990 -0.310 0.000 1.267 326 C CA -1.232 57.674 59.018 -0.185 0.000 1.177 326 C CB 1.091 28.738 27.740 -0.155 0.000 1.380 326 C HN 0.327 nan 8.230 nan 0.000 0.469 327 D N 0.626 120.845 120.400 -0.301 0.000 2.253 327 D HA 0.742 5.382 4.640 -0.000 0.000 0.249 327 D C -0.572 175.509 176.300 -0.366 0.000 1.049 327 D CA 0.293 54.008 54.000 -0.476 0.000 0.929 327 D CB 0.672 41.236 40.800 -0.393 0.000 1.176 327 D HN 0.589 nan 8.370 nan 0.000 0.437 328 W N 0.498 121.374 121.300 -0.707 0.000 2.655 328 W HA 0.412 5.072 4.660 -0.000 0.000 0.358 328 W C -0.025 175.801 176.519 -1.157 0.000 1.100 328 W CA -0.492 56.416 57.345 -0.727 0.000 1.195 328 W CB 0.506 29.620 29.460 -0.576 0.000 1.403 328 W HN 0.268 nan 8.180 nan 0.000 0.589 329 H N 2.740 121.528 119.070 -0.470 0.000 3.108 329 H HA 0.283 4.839 4.556 -0.000 0.000 0.301 329 H C -0.299 174.807 175.328 -0.369 0.000 1.139 329 H CA -0.358 55.297 56.048 -0.655 0.000 1.552 329 H CB 1.101 29.889 29.762 -1.624 0.000 1.663 329 H HN 0.269 nan 8.280 nan 0.000 0.517 330 I N 0.037 120.520 120.570 -0.146 0.000 2.385 330 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 330 I C 0.278 176.429 176.117 0.058 0.000 0.988 330 I CA -0.850 60.425 61.300 -0.042 0.000 1.265 330 I CB 1.460 39.450 38.000 -0.018 0.000 1.388 330 I HN 0.175 nan 8.210 nan 0.000 0.480 331 N N 7.012 125.745 118.700 0.055 0.000 2.408 331 N HA 0.286 5.026 4.740 -0.000 0.000 0.257 331 N C -0.726 174.820 175.510 0.060 0.000 1.064 331 N CA -0.227 52.870 53.050 0.078 0.000 0.952 331 N CB 0.664 39.195 38.487 0.073 0.000 1.093 331 N HN 0.508 nan 8.380 nan 0.000 0.490 332 M N 2.418 122.063 119.600 0.075 0.000 2.157 332 M HA 0.286 4.766 4.480 -0.000 0.000 0.354 332 M C 0.128 176.505 176.300 0.129 0.000 1.170 332 M CA -0.506 54.847 55.300 0.089 0.000 1.060 332 M CB 0.726 33.337 32.600 0.017 0.000 1.615 332 M HN 0.588 nan 8.290 nan 0.000 0.460 333 T N 1.118 115.718 114.554 0.077 0.000 2.864 333 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 333 T C -0.651 173.971 174.700 -0.129 0.000 1.082 333 T CA -0.924 61.169 62.100 -0.011 0.000 1.009 333 T CB 2.450 71.268 68.868 -0.083 0.000 1.234 333 T HN 0.648 nan 8.240 nan 0.000 0.526 334 Q N -0.294 119.382 119.800 -0.205 0.000 2.389 334 Q HA 0.489 4.829 4.340 -0.000 0.000 0.277 334 Q C -1.495 174.334 176.000 -0.286 0.000 1.082 334 Q CA -0.765 54.858 55.803 -0.299 0.000 0.810 334 Q CB 2.701 31.328 28.738 -0.185 0.000 1.374 334 Q HN 0.661 nan 8.270 nan 0.000 0.422 335 F N 0.903 120.804 119.950 -0.082 0.000 2.438 335 F HA 0.409 4.936 4.527 -0.000 0.000 0.360 335 F C 1.340 177.010 175.800 -0.217 0.000 1.118 335 F CA 0.672 58.608 58.000 -0.106 0.000 1.164 335 F CB 1.007 39.959 39.000 -0.082 0.000 1.131 335 F HN 0.920 nan 8.300 nan 0.000 0.527 336 G N 1.537 110.294 108.800 -0.072 0.000 2.179 336 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 336 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 336 G C -0.283 174.312 174.900 -0.508 0.000 0.990 336 G CA -0.649 44.273 45.100 -0.298 0.000 0.646 336 G HN 0.619 nan 8.290 nan 0.000 0.517 337 H N 0.016 119.073 119.070 -0.021 0.000 2.821 337 H HA 0.723 5.279 4.556 -0.000 0.000 0.373 337 H C -0.072 175.236 175.328 -0.032 0.000 1.165 337 H CA 0.093 56.117 56.048 -0.039 0.000 1.154 337 H CB 1.729 31.442 29.762 -0.080 0.000 1.765 337 H HN 0.184 nan 8.280 nan 0.000 0.549 341 T N 1.354 115.971 114.554 0.106 0.000 2.886 341 T HA 0.325 4.675 4.350 -0.000 0.000 0.292 341 T C -1.198 173.561 174.700 0.098 0.000 1.012 341 T CA -0.657 61.499 62.100 0.094 0.000 0.982 341 T CB 1.803 70.719 68.868 0.081 0.000 1.018 341 T HN 0.533 nan 8.240 nan 0.000 0.451 342 Q N 2.400 122.273 119.800 0.122 0.000 2.294 342 Q HA 0.257 4.597 4.340 -0.000 0.000 0.257 342 Q C -1.485 174.616 176.000 0.170 0.000 0.955 342 Q CA -0.588 55.312 55.803 0.162 0.000 0.936 342 Q CB 0.434 29.303 28.738 0.218 0.000 1.188 342 Q HN 0.663 nan 8.270 nan 0.000 0.420 343 Y N 5.257 125.542 120.300 -0.025 0.000 2.385 343 Y HA 0.244 4.794 4.550 -0.000 0.000 0.341 343 Y C -1.147 174.680 175.900 -0.122 0.000 0.965 343 Y CA -1.520 56.533 58.100 -0.078 0.000 1.180 343 Y CB 0.769 39.163 38.460 -0.109 0.000 1.139 343 Y HN 0.562 nan 8.280 nan 0.000 0.502 344 D N 6.152 126.470 120.400 -0.136 0.000 2.316 344 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 344 D C -0.696 175.242 176.300 -0.603 0.000 1.171 344 D CA 0.149 53.899 54.000 -0.417 0.000 0.856 344 D CB 1.688 42.391 40.800 -0.162 0.000 1.090 344 D HN 0.264 nan 8.370 nan 0.000 0.476 345 V N 2.516 121.944 119.914 -0.809 0.000 2.409 345 V HA 0.181 4.301 4.120 -0.000 0.000 0.291 345 V C -0.001 175.639 176.094 -0.756 0.000 1.020 345 V CA -0.894 60.936 62.300 -0.782 0.000 0.848 345 V CB 2.005 33.330 31.823 -0.830 0.000 0.990 345 V HN 0.360 nan 8.190 nan 0.000 0.430 346 D N 3.259 123.300 120.400 -0.598 0.000 2.329 346 D HA 0.239 4.879 4.640 -0.000 0.000 0.232 346 D C 1.099 176.929 176.300 -0.784 0.000 1.088 346 D CA -0.195 53.465 54.000 -0.565 0.000 0.835 346 D CB 2.052 42.672 40.800 -0.300 0.000 1.078 346 D HN 0.687 nan 8.370 nan 0.000 0.495 347 T N 0.010 113.918 114.554 -1.077 0.000 3.219 347 T HA 0.041 4.391 4.350 -0.000 0.000 0.249 347 T C 1.266 175.510 174.700 -0.760 0.000 1.099 347 T CA 0.163 61.330 62.100 -1.555 0.000 0.988 347 T CB 0.035 67.901 68.868 -1.671 0.000 0.999 347 T HN 0.233 nan 8.240 nan 0.000 0.550 348 T N 2.578 116.879 114.554 -0.422 0.000 3.010 348 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 348 T C -1.196 173.455 174.700 -0.082 0.000 1.047 348 T CA -0.048 61.942 62.100 -0.183 0.000 1.140 348 T CB -0.453 68.363 68.868 -0.087 0.000 0.885 348 T HN 0.544 nan 8.240 nan 0.000 0.464 349 P HA 0.217 nan 4.420 nan 0.000 0.275 349 P C -0.164 177.163 177.300 0.044 0.000 1.270 349 P CA -0.057 63.035 63.100 -0.013 0.000 0.791 349 P CB 0.780 32.477 31.700 -0.006 0.000 1.089 350 D N -0.672 119.744 120.400 0.026 0.000 2.224 350 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 350 D C 1.745 178.078 176.300 0.054 0.000 0.965 350 D CA 1.609 55.630 54.000 0.036 0.000 0.852 350 D CB -0.643 40.166 40.800 0.015 0.000 0.947 350 D HN 0.528 nan 8.370 nan 0.000 0.494 351 T N -2.023 112.571 114.554 0.065 0.000 3.118 351 T HA -0.069 4.281 4.350 -0.000 0.000 0.260 351 T C 0.693 175.458 174.700 0.107 0.000 1.139 351 T CA -0.221 61.922 62.100 0.070 0.000 1.085 351 T CB -0.472 68.438 68.868 0.070 0.000 0.934 351 T HN -0.039 nan 8.240 nan 0.000 0.518 352 F N 3.932 123.869 119.950 -0.022 0.000 2.451 352 F HA 0.466 4.993 4.527 -0.000 0.000 0.356 352 F C 0.095 175.888 175.800 -0.011 0.000 1.178 352 F CA -1.776 56.207 58.000 -0.029 0.000 1.210 352 F CB 0.514 39.457 39.000 -0.095 0.000 1.504 352 F HN 0.072 nan 8.300 nan 0.000 0.598 353 V N 5.433 125.158 119.914 -0.315 0.000 2.405 353 V HA 0.371 4.491 4.120 -0.000 0.000 0.253 353 V C -2.013 173.893 176.094 -0.312 0.000 0.963 353 V CA -1.324 60.838 62.300 -0.230 0.000 1.003 353 V CB 0.517 32.307 31.823 -0.054 0.000 1.251 353 V HN 0.398 nan 8.190 nan 0.000 0.520 354 P HA -0.227 nan 4.420 nan 0.000 0.221 354 P C 1.295 178.434 177.300 -0.267 0.000 1.145 354 P CA 1.574 64.308 63.100 -0.611 0.000 0.795 354 P CB -0.004 30.980 31.700 -1.193 0.000 0.775 355 H N 0.387 119.386 119.070 -0.119 0.000 2.521 355 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 355 H C 1.261 176.682 175.328 0.155 0.000 1.034 355 H CA 0.625 56.730 56.048 0.094 0.000 1.278 355 H CB -0.001 29.815 29.762 0.089 0.000 1.386 355 H HN 0.144 nan 8.280 nan 0.000 0.567 356 L N -0.017 121.165 121.223 -0.068 0.000 2.818 356 L HA 0.218 4.558 4.340 -0.000 0.000 0.243 356 L C 1.285 178.133 176.870 -0.035 0.000 1.185 356 L CA 0.338 55.114 54.840 -0.107 0.000 0.988 356 L CB 0.511 42.539 42.059 -0.053 0.000 1.292 356 L HN 0.387 nan 8.230 nan 0.000 0.519 357 G N 0.836 109.648 108.800 0.021 0.000 2.225 357 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 357 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 357 G C 0.156 175.021 174.900 -0.058 0.000 1.024 357 G CA 0.754 45.859 45.100 0.008 0.000 0.784 357 G HN 0.412 nan 8.290 nan 0.000 0.507 358 S N -0.429 115.213 115.700 -0.097 0.000 2.668 358 S HA 0.734 5.204 4.470 -0.000 0.000 0.277 358 S C -0.313 174.237 174.600 -0.083 0.000 1.170 358 S CA -0.288 57.874 58.200 -0.064 0.000 0.994 358 S CB 0.863 64.043 63.200 -0.034 0.000 1.051 358 S HN 1.287 nan 8.310 nan 0.000 0.484 359 I N 2.152 122.715 120.570 -0.011 0.000 2.828 359 I HA 0.590 4.760 4.170 -0.000 0.000 0.302 359 I C -0.179 176.019 176.117 0.134 0.000 1.101 359 I CA -1.128 60.216 61.300 0.073 0.000 1.031 359 I CB 2.008 40.128 38.000 0.200 0.000 1.231 359 I HN 0.606 nan 8.210 nan 0.000 0.427 360 Q N 3.813 123.718 119.800 0.174 0.000 2.330 360 Q HA 0.250 4.590 4.340 -0.000 0.000 0.279 360 Q C -0.521 175.573 176.000 0.158 0.000 1.024 360 Q CA -0.095 55.789 55.803 0.135 0.000 0.900 360 Q CB 1.179 29.989 28.738 0.119 0.000 1.221 360 Q HN 0.789 nan 8.270 nan 0.000 0.396 361 A N 4.040 126.891 122.820 0.051 0.000 2.415 361 A HA 0.133 4.453 4.320 -0.000 0.000 0.309 361 A C 0.259 177.865 177.584 0.036 0.000 1.356 361 A CA -0.496 51.518 52.037 -0.039 0.000 0.998 361 A CB -0.612 18.336 19.000 -0.087 0.000 1.145 361 A HN 0.918 nan 8.150 nan 0.000 0.545 362 N N 2.700 121.483 118.700 0.138 0.000 3.254 362 N HA 0.297 5.037 4.740 -0.000 0.000 0.308 362 N C 1.127 176.677 175.510 0.066 0.000 1.281 362 N CA 0.546 53.667 53.050 0.118 0.000 1.212 362 N CB -0.183 38.400 38.487 0.159 0.000 1.478 362 N HN 1.010 nan 8.380 nan 0.000 0.548 363 G N 1.382 110.193 108.800 0.019 0.000 2.176 363 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 363 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 363 G C 0.151 175.033 174.900 -0.030 0.000 0.979 363 G CA -0.459 44.644 45.100 0.005 0.000 0.641 363 G HN 0.439 nan 8.290 nan 0.000 0.530 364 I N 2.874 123.383 120.570 -0.101 0.000 2.494 364 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 364 I C 1.735 177.778 176.117 -0.123 0.000 1.106 364 I CA 0.245 61.418 61.300 -0.212 0.000 1.369 364 I CB -0.188 37.501 38.000 -0.519 0.000 1.410 364 I HN 0.214 nan 8.210 nan 0.000 0.523 365 G N 5.461 114.253 108.800 -0.013 0.000 2.720 365 G HA2 0.078 4.038 3.960 -0.000 0.000 0.237 365 G HA3 0.078 4.038 3.960 -0.000 0.000 0.237 365 G C 0.254 175.235 174.900 0.135 0.000 1.239 365 G CA -0.448 44.689 45.100 0.061 0.000 0.847 365 G HN 0.662 nan 8.290 nan 0.000 0.593 366 S N -0.440 115.315 115.700 0.092 0.000 2.558 366 S HA 0.511 4.981 4.470 -0.000 0.000 0.288 366 S C 0.780 175.456 174.600 0.127 0.000 1.318 366 S CA 0.657 58.915 58.200 0.096 0.000 1.056 366 S CB 0.736 63.960 63.200 0.040 0.000 0.853 366 S HN 1.831 nan 8.310 nan 0.000 0.505 367 G N 1.814 110.694 108.800 0.133 0.000 2.351 367 G HA2 0.101 4.061 3.960 -0.000 0.000 0.353 367 G HA3 0.101 4.061 3.960 -0.000 0.000 0.353 367 G C -1.308 173.615 174.900 0.039 0.000 1.358 367 G CA -1.093 44.006 45.100 -0.003 0.000 0.995 367 G HN 0.691 nan 8.290 nan 0.000 0.611 368 N N -0.681 117.954 118.700 -0.109 0.000 2.479 368 N HA 0.760 5.500 4.740 -0.000 0.000 0.285 368 N C -1.065 174.348 175.510 -0.162 0.000 1.075 368 N CA -0.244 52.804 53.050 -0.002 0.000 0.967 368 N CB 0.629 39.132 38.487 0.027 0.000 1.137 368 N HN 0.513 nan 8.380 nan 0.000 0.472 369 Y N 0.593 120.873 120.300 -0.033 0.000 2.588 369 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 369 Y C -0.706 175.136 175.900 -0.096 0.000 1.065 369 Y CA -0.981 57.068 58.100 -0.084 0.000 1.038 369 Y CB 1.528 39.935 38.460 -0.088 0.000 1.297 369 Y HN 0.095 nan 8.280 nan 0.000 0.467 370 V N 1.451 121.370 119.914 0.007 0.000 2.487 370 V HA 0.863 4.983 4.120 -0.000 0.000 0.298 370 V C -0.047 176.039 176.094 -0.014 0.000 1.028 370 V CA -0.610 61.663 62.300 -0.045 0.000 0.860 370 V CB 1.520 33.229 31.823 -0.189 0.000 0.991 370 V HN 0.920 nan 8.190 nan 0.000 0.427 371 G N 2.965 111.767 108.800 0.004 0.000 2.519 371 G HA2 0.730 4.690 3.960 -0.000 0.000 0.307 371 G HA3 0.730 4.690 3.960 -0.000 0.000 0.307 371 G C -1.527 173.351 174.900 -0.036 0.000 1.266 371 G CA -0.618 44.485 45.100 0.005 0.000 0.970 371 G HN 0.573 nan 8.290 nan 0.000 0.481 372 V N 1.688 121.576 119.914 -0.043 0.000 2.709 372 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 372 V C -0.195 175.838 176.094 -0.102 0.000 1.062 372 V CA -0.899 61.352 62.300 -0.082 0.000 0.901 372 V CB 1.758 33.548 31.823 -0.056 0.000 1.003 372 V HN 0.823 nan 8.190 nan 0.000 0.425 373 L N 3.705 124.815 121.223 -0.189 0.000 2.534 373 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 373 L C 1.106 177.916 176.870 -0.101 0.000 1.178 373 L CA 1.280 55.984 54.840 -0.228 0.000 0.907 373 L CB 1.043 42.866 42.059 -0.393 0.000 1.164 373 L HN 0.782 nan 8.230 nan 0.000 0.482 374 S N 4.675 120.359 115.700 -0.026 0.000 2.517 374 S HA 0.274 4.744 4.470 -0.000 0.000 0.228 374 S C -0.400 174.363 174.600 0.271 0.000 1.060 374 S CA 0.372 58.657 58.200 0.141 0.000 0.937 374 S CB 0.094 63.473 63.200 0.299 0.000 0.840 374 S HN 0.792 nan 8.310 nan 0.000 0.546 375 W N 1.333 122.652 121.300 0.033 0.000 3.025 375 W HA 0.701 5.360 4.660 -0.000 0.000 0.343 375 W C -1.848 174.747 176.519 0.127 0.000 1.246 375 W CA -1.452 55.923 57.345 0.050 0.000 1.178 375 W CB 0.173 29.645 29.460 0.021 0.000 1.463 375 W HN 0.107 nan 8.180 nan 0.000 0.578 376 I N 0.651 121.396 120.570 0.291 0.000 3.002 376 I HA 0.902 5.072 4.170 -0.000 0.000 0.310 376 I C -0.336 175.915 176.117 0.223 0.000 1.087 376 I CA -0.897 60.459 61.300 0.094 0.000 1.017 376 I CB 2.249 40.184 38.000 -0.108 0.000 1.226 376 I HN 0.530 nan 8.210 nan 0.000 0.443 377 S N 1.481 117.222 115.700 0.069 0.000 2.625 377 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 377 S C -3.136 171.451 174.600 -0.021 0.000 1.161 377 S CA -1.411 56.881 58.200 0.153 0.000 0.820 377 S CB 1.304 64.694 63.200 0.317 0.000 1.137 377 S HN 0.545 nan 8.310 nan 0.000 0.470 378 P HA 0.239 nan 4.420 nan 0.000 0.266 378 P C -2.583 174.666 177.300 -0.087 0.000 1.193 378 P CA -0.463 62.624 63.100 -0.023 0.000 0.770 378 P CB -0.587 31.133 31.700 0.033 0.000 0.836 379 P HA 0.040 nan 4.420 nan 0.000 0.268 379 P C 0.624 177.806 177.300 -0.196 0.000 1.204 379 P CA 0.536 63.531 63.100 -0.174 0.000 0.768 379 P CB 0.296 31.911 31.700 -0.143 0.000 0.842 380 S N 1.093 116.625 115.700 -0.281 0.000 2.383 380 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 380 S C 0.630 174.842 174.600 -0.647 0.000 1.030 380 S CA 1.326 59.260 58.200 -0.442 0.000 1.002 380 S CB -0.512 62.394 63.200 -0.489 0.000 0.829 380 S HN 0.550 nan 8.310 nan 0.000 0.467 381 H N -0.548 118.456 119.070 -0.111 0.000 2.851 381 H HA 0.424 4.980 4.556 -0.000 0.000 0.372 381 H C -2.705 172.573 175.328 -0.084 0.000 1.158 381 H CA -1.958 54.039 56.048 -0.085 0.000 1.159 381 H CB 1.032 30.742 29.762 -0.086 0.000 1.757 381 H HN 0.065 nan 8.280 nan 0.000 0.546 385 S N 0.689 116.386 115.700 -0.005 0.000 2.563 385 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 385 S C 0.638 175.242 174.600 0.005 0.000 1.331 385 S CA 0.020 58.219 58.200 -0.002 0.000 1.047 385 S CB 0.678 63.869 63.200 -0.016 0.000 0.859 385 S HN 0.309 nan 8.310 nan 0.000 0.514 386 Q N 1.867 121.679 119.800 0.019 0.000 2.317 386 Q HA 0.319 4.659 4.340 -0.000 0.000 0.229 386 Q C -0.383 175.634 176.000 0.027 0.000 0.984 386 Q CA -0.457 55.370 55.803 0.040 0.000 0.911 386 Q CB 1.045 29.816 28.738 0.055 0.000 1.217 386 Q HN 0.543 nan 8.270 nan 0.000 0.501 387 V N 2.456 122.395 119.914 0.042 0.000 2.405 387 V HA 0.014 4.134 4.120 -0.000 0.000 0.264 387 V C -0.046 176.064 176.094 0.028 0.000 1.048 387 V CA -0.016 62.264 62.300 -0.032 0.000 0.966 387 V CB 0.623 32.344 31.823 -0.170 0.000 1.015 387 V HN 0.545 nan 8.190 nan 0.000 0.477 388 D N 5.079 125.497 120.400 0.030 0.000 2.462 388 D HA 0.274 4.914 4.640 -0.000 0.000 0.249 388 D C 0.722 177.071 176.300 0.081 0.000 1.117 388 D CA -0.341 53.734 54.000 0.125 0.000 0.900 388 D CB 1.275 42.158 40.800 0.138 0.000 1.039 388 D HN 0.430 nan 8.370 nan 0.000 0.516 389 L N 2.052 123.259 121.223 -0.027 0.000 2.711 389 L HA 0.055 4.395 4.340 -0.000 0.000 0.242 389 L C 0.786 177.471 176.870 -0.309 0.000 1.153 389 L CA 0.177 54.886 54.840 -0.218 0.000 0.898 389 L CB -0.106 41.746 42.059 -0.346 0.000 1.044 389 L HN 0.415 nan 8.230 nan 0.000 0.437 390 W N 0.148 121.479 121.300 0.052 0.000 3.278 390 W HA 0.142 4.802 4.660 -0.000 0.000 0.308 390 W C 0.921 177.611 176.519 0.286 0.000 1.253 390 W CA -0.439 57.031 57.345 0.207 0.000 1.759 390 W CB 0.170 29.671 29.460 0.068 0.000 1.093 390 W HN -0.085 nan 8.180 nan 0.000 0.648 391 K N 0.438 121.029 120.400 0.319 0.000 2.168 391 K HA 0.601 4.921 4.320 -0.000 0.000 0.239 391 K C -0.432 176.304 176.600 0.227 0.000 0.999 391 K CA -1.054 55.381 56.287 0.246 0.000 0.900 391 K CB 1.511 34.099 32.500 0.147 0.000 1.111 391 K HN -0.291 nan 8.250 nan 0.000 0.452 392 I N -1.808 118.890 120.570 0.215 0.000 2.846 392 I HA 0.495 4.665 4.170 -0.000 0.000 0.307 392 I C -2.647 173.537 176.117 0.110 0.000 1.053 392 I CA -2.880 58.555 61.300 0.226 0.000 1.050 392 I CB 0.825 39.038 38.000 0.356 0.000 1.239 392 I HN 0.415 nan 8.210 nan 0.000 0.439 393 P HA 0.171 nan 4.420 nan 0.000 0.276 393 P C -0.926 176.274 177.300 -0.168 0.000 1.252 393 P CA -0.348 62.667 63.100 -0.141 0.000 0.802 393 P CB 0.601 32.212 31.700 -0.148 0.000 1.035 394 N N 0.646 119.321 118.700 -0.041 0.000 2.448 394 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 394 N C 0.605 176.199 175.510 0.139 0.000 1.136 394 N CA 0.034 53.129 53.050 0.075 0.000 0.953 394 N CB -0.572 37.959 38.487 0.072 0.000 1.251 394 N HN 0.239 nan 8.380 nan 0.000 0.502 395 Y N 1.675 122.071 120.300 0.160 0.000 2.145 395 Y HA 0.052 4.602 4.550 -0.000 0.000 0.286 395 Y C 1.945 177.852 175.900 0.011 0.000 1.145 395 Y CA 1.344 59.481 58.100 0.062 0.000 1.148 395 Y CB -0.473 38.015 38.460 0.046 0.000 0.981 395 Y HN 0.507 nan 8.280 nan 0.000 0.507 396 G N -0.653 108.260 108.800 0.189 0.000 2.509 396 G HA2 0.397 4.357 3.960 -0.000 0.000 0.269 396 G HA3 0.397 4.357 3.960 -0.000 0.000 0.269 396 G C -0.210 174.747 174.900 0.094 0.000 1.416 396 G CA -0.048 45.129 45.100 0.128 0.000 1.052 396 G HN 0.277 nan 8.290 nan 0.000 0.542 400 T N 1.444 116.009 114.554 0.018 0.000 2.784 400 T HA 0.522 4.872 4.350 -0.000 0.000 0.291 400 T C -0.314 174.383 174.700 -0.004 0.000 0.942 400 T CA 0.448 62.553 62.100 0.008 0.000 1.161 400 T CB 0.348 69.220 68.868 0.007 0.000 0.885 400 T HN 0.404 nan 8.240 nan 0.000 0.534 401 E N 3.037 123.222 120.200 -0.025 0.000 2.748 401 E HA 0.435 4.785 4.350 -0.000 0.000 0.320 401 E C -0.677 175.842 176.600 -0.134 0.000 0.996 401 E CA -0.251 56.115 56.400 -0.057 0.000 0.835 401 E CB 0.903 30.582 29.700 -0.034 0.000 1.265 401 E HN 0.888 nan 8.360 nan 0.000 0.420 402 A N 3.460 126.177 122.820 -0.171 0.000 2.729 402 A HA 0.245 4.565 4.320 -0.000 0.000 0.291 402 A C 0.938 178.180 177.584 -0.570 0.000 1.574 402 A CA 0.839 52.694 52.037 -0.302 0.000 1.194 402 A CB -0.953 17.883 19.000 -0.273 0.000 1.047 402 A HN 0.613 nan 8.150 nan 0.000 0.578 403 T N -0.931 113.310 114.554 -0.523 0.000 3.186 403 T HA 0.250 4.600 4.350 -0.000 0.000 0.257 403 T C 0.374 174.860 174.700 -0.358 0.000 1.029 403 T CA 0.257 61.909 62.100 -0.746 0.000 0.916 403 T CB -0.842 67.740 68.868 -0.477 0.000 1.041 403 T HN 0.851 nan 8.240 nan 0.000 0.562 404 H N 0.272 119.266 119.070 -0.127 0.000 2.713 404 H HA -0.113 4.443 4.556 -0.000 0.000 0.311 404 H C -0.202 175.096 175.328 -0.050 0.000 1.175 404 H CA 0.074 56.099 56.048 -0.039 0.000 1.143 404 H CB -2.465 27.312 29.762 0.025 0.000 1.434 404 H HN 0.471 nan 8.280 nan 0.000 0.418 405 L N 0.084 121.302 121.223 -0.009 0.000 2.473 405 L HA 0.352 4.692 4.340 -0.000 0.000 0.268 405 L C 1.265 178.155 176.870 0.034 0.000 1.215 405 L CA 0.072 54.901 54.840 -0.020 0.000 0.823 405 L CB 0.442 42.497 42.059 -0.008 0.000 1.099 405 L HN 0.468 nan 8.230 nan 0.000 0.483 406 A N 3.102 125.947 122.820 0.042 0.000 2.445 406 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 406 A C -2.204 175.410 177.584 0.050 0.000 1.075 406 A CA -1.102 50.971 52.037 0.060 0.000 0.777 406 A CB -0.423 18.623 19.000 0.077 0.000 1.013 406 A HN 0.446 nan 8.150 nan 0.000 0.493 407 P HA 0.115 nan 4.420 nan 0.000 0.270 407 P C 0.039 177.328 177.300 -0.019 0.000 1.227 407 P CA -0.028 63.093 63.100 0.036 0.000 0.788 407 P CB 0.426 32.162 31.700 0.061 0.000 0.926 408 S N -0.418 115.229 115.700 -0.089 0.000 2.614 408 S HA 0.305 4.775 4.470 -0.000 0.000 0.265 408 S C -0.217 174.150 174.600 -0.389 0.000 1.303 408 S CA -0.476 57.548 58.200 -0.293 0.000 1.000 408 S CB 0.369 63.271 63.200 -0.497 0.000 0.935 408 S HN 0.143 nan 8.310 nan 0.000 0.551 409 V N 2.568 122.166 119.914 -0.527 0.000 2.409 409 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 409 V C -1.391 174.293 176.094 -0.683 0.000 1.020 409 V CA -0.560 61.429 62.300 -0.518 0.000 0.848 409 V CB 0.542 32.108 31.823 -0.428 0.000 0.990 409 V HN 0.734 nan 8.190 nan 0.000 0.430 410 Y N 4.844 124.926 120.300 -0.362 0.000 2.409 410 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 410 Y C -2.204 173.464 175.900 -0.386 0.000 1.033 410 Y CA -2.957 54.969 58.100 -0.290 0.000 1.094 410 Y CB 1.553 39.902 38.460 -0.185 0.000 1.210 410 Y HN 0.451 nan 8.280 nan 0.000 0.456 411 P HA 0.087 nan 4.420 nan 0.000 0.270 411 P C -1.830 175.399 177.300 -0.117 0.000 1.242 411 P CA -1.113 61.907 63.100 -0.132 0.000 0.768 411 P CB 0.460 32.133 31.700 -0.046 0.000 0.820 412 P HA -0.124 nan 4.420 nan 0.000 0.234 412 P C 0.844 178.011 177.300 -0.221 0.000 1.162 412 P CA 1.125 64.118 63.100 -0.178 0.000 0.759 412 P CB -0.184 31.405 31.700 -0.185 0.000 0.813 413 G N 0.742 109.476 108.800 -0.110 0.000 2.539 413 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.256 413 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.256 413 G C 0.269 175.225 174.900 0.094 0.000 1.233 413 G CA -0.136 44.922 45.100 -0.070 0.000 0.936 413 G HN 0.233 nan 8.290 nan 0.000 0.571 414 F N 0.429 120.404 119.950 0.042 0.000 3.069 414 F HA -0.221 4.306 4.527 -0.000 0.000 0.285 414 F C 2.300 178.129 175.800 0.049 0.000 0.827 414 F CA 1.737 59.767 58.000 0.050 0.000 1.108 414 F CB -1.420 37.641 39.000 0.100 0.000 1.252 414 F HN 2.464 nan 8.300 nan 0.000 0.483 415 G N -0.348 108.577 108.800 0.208 0.000 2.253 415 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 415 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 415 G C 0.075 175.047 174.900 0.120 0.000 0.998 415 G CA 0.358 45.533 45.100 0.127 0.000 0.621 415 G HN 0.490 nan 8.290 nan 0.000 0.524 416 E N 0.022 120.323 120.200 0.169 0.000 2.404 416 E HA 0.474 4.824 4.350 -0.000 0.000 0.261 416 E C 0.048 176.710 176.600 0.102 0.000 1.074 416 E CA 0.168 56.663 56.400 0.159 0.000 0.917 416 E CB 1.616 31.465 29.700 0.248 0.000 0.965 416 E HN 0.246 nan 8.360 nan 0.000 0.433 417 V N 2.644 122.615 119.914 0.095 0.000 3.040 417 V HA 0.283 4.403 4.120 -0.000 0.000 0.312 417 V C -0.152 175.984 176.094 0.070 0.000 1.115 417 V CA -0.951 61.392 62.300 0.073 0.000 0.998 417 V CB 1.705 33.574 31.823 0.077 0.000 1.042 417 V HN 0.523 nan 8.190 nan 0.000 0.433 418 L N 2.110 123.357 121.223 0.040 0.000 2.426 418 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 418 L C -0.457 176.314 176.870 -0.165 0.000 1.169 418 L CA -0.217 54.559 54.840 -0.107 0.000 0.836 418 L CB 1.110 43.074 42.059 -0.158 0.000 1.112 418 L HN 0.360 nan 8.230 nan 0.000 0.465 419 V N 3.349 123.060 119.914 -0.339 0.000 2.459 419 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 419 V C -0.413 175.322 176.094 -0.598 0.000 1.029 419 V CA -0.405 61.745 62.300 -0.250 0.000 0.874 419 V CB 1.480 33.270 31.823 -0.055 0.000 0.985 419 V HN 0.367 nan 8.190 nan 0.000 0.438 420 F N 3.401 123.350 119.950 -0.001 0.000 2.546 420 F HA 0.681 5.208 4.527 -0.000 0.000 0.320 420 F C -0.438 175.242 175.800 -0.200 0.000 1.076 420 F CA -0.878 57.152 58.000 0.051 0.000 0.928 420 F CB 1.598 40.746 39.000 0.247 0.000 1.189 420 F HN 0.261 nan 8.300 nan 0.000 0.465 421 F N 2.567 122.648 119.950 0.218 0.000 2.415 421 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 421 F C -0.036 175.815 175.800 0.085 0.000 1.119 421 F CA -0.627 57.438 58.000 0.108 0.000 1.069 421 F CB 1.287 40.299 39.000 0.020 0.000 1.124 421 F HN 0.237 nan 8.300 nan 0.000 0.472 422 M N 1.992 121.695 119.600 0.173 0.000 2.472 422 M HA 0.546 5.026 4.480 -0.000 0.000 0.331 422 M C -0.570 175.772 176.300 0.070 0.000 1.170 422 M CA -0.044 55.309 55.300 0.087 0.000 1.009 422 M CB 2.076 34.717 32.600 0.069 0.000 1.672 422 M HN 0.440 nan 8.290 nan 0.000 0.453 423 S N 1.132 116.847 115.700 0.026 0.000 2.541 423 S HA 0.529 4.999 4.470 -0.000 0.000 0.280 423 S C -1.043 173.567 174.600 0.016 0.000 1.112 423 S CA -1.106 57.107 58.200 0.022 0.000 0.925 423 S CB 1.611 64.814 63.200 0.006 0.000 1.067 423 S HN 0.479 nan 8.310 nan 0.000 0.479 424 K N 1.626 122.043 120.400 0.027 0.000 2.368 424 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 424 K C -0.388 176.239 176.600 0.045 0.000 1.035 424 K CA -0.040 56.269 56.287 0.036 0.000 0.973 424 K CB 0.474 32.989 32.500 0.026 0.000 0.957 424 K HN 0.483 nan 8.250 nan 0.000 0.474 425 M N 5.213 124.866 119.600 0.087 0.000 2.294 425 M HA 0.379 4.859 4.480 -0.000 0.000 0.335 425 M C -2.518 173.894 176.300 0.187 0.000 1.079 425 M CA -2.112 53.257 55.300 0.115 0.000 0.982 425 M CB 1.513 34.176 32.600 0.106 0.000 1.651 425 M HN 0.268 nan 8.290 nan 0.000 0.437 426 P HA 0.588 nan 4.420 nan 0.000 0.269 426 P C -0.655 176.854 177.300 0.347 0.000 1.215 426 P CA 0.076 63.280 63.100 0.173 0.000 0.780 426 P CB 0.701 32.482 31.700 0.134 0.000 0.898 427 G N 2.121 111.076 108.800 0.258 0.000 2.350 427 G HA2 0.135 4.095 3.960 -0.000 0.000 0.304 427 G HA3 0.135 4.095 3.960 -0.000 0.000 0.304 427 G C -2.930 172.068 174.900 0.163 0.000 1.421 427 G CA -0.809 44.567 45.100 0.460 0.000 0.934 427 G HN 0.320 nan 8.290 nan 0.000 0.632 428 P HA 0.347 nan 4.420 nan 0.000 0.261 428 P C 0.609 177.810 177.300 -0.164 0.000 1.650 428 P CA 1.144 64.247 63.100 0.005 0.000 0.846 428 P CB 0.045 31.794 31.700 0.082 0.000 1.758 429 G N -0.880 107.574 108.800 -0.577 0.000 2.506 429 G HA2 0.458 4.418 3.960 -0.000 0.000 0.292 429 G HA3 0.458 4.418 3.960 -0.000 0.000 0.292 429 G C -1.569 172.775 174.900 -0.926 0.000 1.425 429 G CA -0.430 44.173 45.100 -0.827 0.000 0.788 429 G HN 0.048 nan 8.290 nan 0.000 0.490 430 A N 0.492 122.992 122.820 -0.533 0.000 2.805 430 A HA 0.633 4.953 4.320 -0.000 0.000 0.301 430 A C -0.636 176.831 177.584 -0.194 0.000 1.557 430 A CA -0.238 51.629 52.037 -0.283 0.000 1.254 430 A CB -0.982 17.945 19.000 -0.121 0.000 1.114 430 A HN 0.497 nan 8.150 nan 0.000 0.553 431 Y N 1.228 121.540 120.300 0.020 0.000 2.323 431 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 431 Y C 0.752 176.648 175.900 -0.008 0.000 1.092 431 Y CA -0.588 57.519 58.100 0.012 0.000 1.150 431 Y CB 1.407 39.876 38.460 0.016 0.000 1.200 431 Y HN 0.647 nan 8.280 nan 0.000 0.472 432 N N 3.292 122.078 118.700 0.143 0.000 2.483 432 N HA 0.246 4.986 4.740 -0.000 0.000 0.267 432 N C -1.899 173.562 175.510 -0.082 0.000 0.998 432 N CA -0.667 52.407 53.050 0.040 0.000 0.918 432 N CB 1.147 39.666 38.487 0.055 0.000 1.215 432 N HN 0.420 nan 8.380 nan 0.000 0.500 433 L N 6.747 127.903 121.223 -0.112 0.000 2.261 433 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 433 L C -2.370 174.340 176.870 -0.265 0.000 1.059 433 L CA -1.787 52.910 54.840 -0.238 0.000 0.816 433 L CB 0.607 42.553 42.059 -0.188 0.000 1.191 433 L HN 0.415 nan 8.230 nan 0.000 0.431 434 P HA 0.389 nan 4.420 nan 0.000 0.290 434 P C -1.446 175.733 177.300 -0.202 0.000 1.275 434 P CA -0.561 62.339 63.100 -0.333 0.000 0.841 434 P CB 1.505 32.681 31.700 -0.873 0.000 1.042 435 C N 1.245 120.667 119.300 0.203 0.000 3.086 435 C HA 0.468 4.928 4.460 -0.000 0.000 0.311 435 C C 1.679 176.998 174.990 0.547 0.000 1.260 435 C CA -0.811 58.383 59.018 0.293 0.000 1.426 435 C CB 0.244 28.045 27.740 0.101 0.000 1.826 435 C HN 0.512 nan 8.230 nan 0.000 0.474 436 L N 0.477 122.012 121.223 0.521 0.000 2.240 436 L HA 0.230 4.570 4.340 -0.000 0.000 0.211 436 L C 0.164 177.216 176.870 0.303 0.000 1.106 436 L CA 1.189 56.259 54.840 0.384 0.000 0.793 436 L CB -0.259 41.993 42.059 0.322 0.000 0.927 436 L HN 0.619 nan 8.230 nan 0.000 0.446 437 L N -1.344 119.948 121.223 0.116 0.000 2.513 437 L HA 0.406 4.746 4.340 -0.000 0.000 0.261 437 L C -2.603 174.048 176.870 -0.365 0.000 0.945 437 L CA -2.001 52.707 54.840 -0.220 0.000 0.848 437 L CB 2.172 44.227 42.059 -0.007 0.000 1.334 437 L HN -0.321 nan 8.230 nan 0.000 0.407 438 P HA -0.008 nan 4.420 nan 0.000 0.269 438 P C -0.029 177.163 177.300 -0.181 0.000 1.217 438 P CA -0.191 62.615 63.100 -0.489 0.000 0.783 438 P CB 0.696 31.987 31.700 -0.682 0.000 0.898 439 Q N 1.419 121.173 119.800 -0.076 0.000 2.167 439 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 439 Q C 1.465 177.494 176.000 0.050 0.000 0.970 439 Q CA 1.801 57.605 55.803 0.001 0.000 0.855 439 Q CB -0.522 28.220 28.738 0.007 0.000 0.911 439 Q HN 0.355 nan 8.270 nan 0.000 0.438 440 E N -0.882 119.356 120.200 0.062 0.000 2.204 440 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 440 E C 1.540 178.263 176.600 0.205 0.000 0.989 440 E CA 0.855 57.326 56.400 0.119 0.000 0.824 440 E CB -0.371 29.400 29.700 0.118 0.000 0.756 440 E HN 0.468 nan 8.360 nan 0.000 0.477 441 Y N 0.909 121.170 120.300 -0.066 0.000 2.263 441 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 441 Y C 2.316 178.227 175.900 0.019 0.000 1.130 441 Y CA 0.128 58.194 58.100 -0.057 0.000 1.179 441 Y CB -0.426 37.957 38.460 -0.128 0.000 0.998 441 Y HN -0.041 nan 8.280 nan 0.000 0.532 442 I N -0.568 120.106 120.570 0.174 0.000 2.142 442 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 442 I C 2.517 178.687 176.117 0.089 0.000 1.078 442 I CA 1.785 63.155 61.300 0.116 0.000 1.343 442 I CB -0.760 37.290 38.000 0.083 0.000 1.046 442 I HN 0.177 nan 8.210 nan 0.000 0.405 443 S N -0.265 115.484 115.700 0.080 0.000 2.419 443 S HA -0.292 4.178 4.470 -0.000 0.000 0.235 443 S C 2.077 176.705 174.600 0.047 0.000 1.019 443 S CA 1.357 59.589 58.200 0.052 0.000 0.982 443 S CB -0.788 62.442 63.200 0.050 0.000 0.789 443 S HN 0.530 nan 8.310 nan 0.000 0.490 444 H N 1.602 120.656 119.070 -0.027 0.000 2.343 444 H HA 0.181 4.737 4.556 -0.000 0.000 0.303 444 H C 2.006 177.282 175.328 -0.087 0.000 1.068 444 H CA 1.489 57.489 56.048 -0.079 0.000 1.359 444 H CB -0.255 29.419 29.762 -0.146 0.000 1.402 444 H HN 0.409 nan 8.280 nan 0.000 0.515 445 L N 0.379 121.638 121.223 0.060 0.000 2.093 445 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 445 L C 3.017 179.890 176.870 0.004 0.000 1.085 445 L CA 1.002 55.868 54.840 0.043 0.000 0.755 445 L CB -0.510 41.624 42.059 0.125 0.000 0.904 445 L HN 0.256 nan 8.230 nan 0.000 0.435 446 A N -1.228 121.596 122.820 0.007 0.000 2.015 446 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 446 A C 2.521 180.081 177.584 -0.040 0.000 1.163 446 A CA 1.878 53.913 52.037 -0.002 0.000 0.646 446 A CB -0.400 18.604 19.000 0.008 0.000 0.806 446 A HN 0.371 nan 8.150 nan 0.000 0.448 447 S N -1.067 114.580 115.700 -0.089 0.000 2.388 447 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 447 S C 1.970 176.480 174.600 -0.150 0.000 1.034 447 S CA 1.309 59.437 58.200 -0.121 0.000 0.963 447 S CB -0.218 62.885 63.200 -0.161 0.000 0.827 447 S HN 0.491 nan 8.310 nan 0.000 0.481 448 E N 1.257 121.324 120.200 -0.223 0.000 2.077 448 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 448 E C 0.549 177.111 176.600 -0.064 0.000 0.989 448 E CA 0.850 57.138 56.400 -0.187 0.000 0.800 448 E CB -0.227 29.321 29.700 -0.254 0.000 0.746 448 E HN 0.589 nan 8.360 nan 0.000 0.452 449 Q N -1.376 118.409 119.800 -0.024 0.000 2.453 449 Q HA -0.245 4.095 4.340 -0.000 0.000 0.294 449 Q C -0.868 175.151 176.000 0.032 0.000 1.295 449 Q CA 0.161 55.970 55.803 0.009 0.000 0.853 449 Q CB -2.106 26.626 28.738 -0.010 0.000 1.193 449 Q HN 0.297 nan 8.270 nan 0.000 0.461 450 A N 0.929 123.803 122.820 0.090 0.000 2.362 450 A HA 0.485 4.805 4.320 -0.000 0.000 0.276 450 A C -2.050 175.592 177.584 0.095 0.000 1.153 450 A CA -1.152 50.969 52.037 0.140 0.000 0.813 450 A CB 0.330 19.519 19.000 0.315 0.000 1.081 450 A HN 0.001 nan 8.150 nan 0.000 0.507 451 P HA 0.064 nan 4.420 nan 0.000 0.262 451 P C 0.316 177.504 177.300 -0.187 0.000 1.199 451 P CA 0.571 63.629 63.100 -0.071 0.000 0.763 451 P CB 0.383 32.042 31.700 -0.069 0.000 0.790 452 T N 1.073 115.453 114.554 -0.289 0.000 3.474 452 T HA 0.235 4.585 4.350 -0.000 0.000 0.270 452 T C 0.410 174.603 174.700 -0.846 0.000 1.079 452 T CA -0.541 61.218 62.100 -0.569 0.000 1.110 452 T CB -0.950 67.681 68.868 -0.396 0.000 1.087 452 T HN -0.044 nan 8.240 nan 0.000 0.784 453 V N 2.844 122.011 119.914 -1.245 0.000 3.264 453 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 453 V C 1.525 176.727 176.094 -1.487 0.000 1.086 453 V CA 0.463 62.070 62.300 -1.155 0.000 1.090 453 V CB 0.171 31.400 31.823 -0.990 0.000 1.112 453 V HN 1.361 nan 8.190 nan 0.000 0.472 454 G N 2.360 110.702 108.800 -0.763 0.000 2.901 454 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.654 454 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.654 454 G C 0.034 174.729 174.900 -0.341 0.000 1.550 454 G CA 0.383 45.231 45.100 -0.419 0.000 0.978 454 G HN 0.837 nan 8.290 nan 0.000 0.566 455 E N 0.283 120.384 120.200 -0.165 0.000 2.442 455 E HA 0.469 4.819 4.350 -0.000 0.000 0.195 455 E C 1.107 177.640 176.600 -0.113 0.000 1.030 455 E CA 1.140 57.468 56.400 -0.120 0.000 0.869 455 E CB 0.428 30.069 29.700 -0.098 0.000 0.857 455 E HN 1.388 nan 8.360 nan 0.000 0.505 456 A N 0.265 123.048 122.820 -0.061 0.000 2.594 456 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 456 A C -1.527 176.137 177.584 0.134 0.000 1.056 456 A CA -0.462 51.479 52.037 -0.160 0.000 0.693 456 A CB 0.981 19.628 19.000 -0.587 0.000 1.278 456 A HN 0.065 nan 8.150 nan 0.000 0.408 457 A N 0.841 123.682 122.820 0.035 0.000 2.292 457 A HA 0.653 4.973 4.320 -0.000 0.000 0.319 457 A C -0.440 177.093 177.584 -0.085 0.000 1.206 457 A CA -0.456 51.546 52.037 -0.059 0.000 0.835 457 A CB 0.522 19.344 19.000 -0.297 0.000 1.164 457 A HN 1.889 nan 8.150 nan 0.000 0.505 458 L N 3.662 124.774 121.223 -0.185 0.000 2.319 458 L HA 0.523 4.863 4.340 -0.000 0.000 0.280 458 L C -0.680 176.092 176.870 -0.163 0.000 1.099 458 L CA 0.374 55.074 54.840 -0.234 0.000 0.828 458 L CB -0.016 41.779 42.059 -0.440 0.000 1.150 458 L HN 0.595 nan 8.230 nan 0.000 0.442 459 L N 5.361 126.614 121.223 0.050 0.000 2.333 459 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 459 L C -0.652 176.459 176.870 0.400 0.000 1.010 459 L CA -0.800 54.149 54.840 0.182 0.000 0.818 459 L CB 1.736 43.968 42.059 0.289 0.000 1.306 459 L HN 0.606 nan 8.230 nan 0.000 0.430 460 H N 0.662 119.911 119.070 0.299 0.000 2.658 460 H HA 0.206 4.762 4.556 -0.000 0.000 0.337 460 H C -1.480 174.015 175.328 0.278 0.000 1.009 460 H CA -0.663 55.557 56.048 0.286 0.000 1.231 460 H CB 2.170 32.009 29.762 0.129 0.000 1.508 460 H HN 0.429 nan 8.280 nan 0.000 0.517 461 Y N 5.063 125.488 120.300 0.210 0.000 2.556 461 Y HA 0.229 4.779 4.550 -0.000 0.000 0.352 461 Y C -0.866 174.976 175.900 -0.095 0.000 1.006 461 Y CA -0.617 57.337 58.100 -0.243 0.000 1.277 461 Y CB -0.123 38.047 38.460 -0.484 0.000 1.136 461 Y HN 0.299 nan 8.280 nan 0.000 0.523 462 V N 5.608 125.324 119.914 -0.330 0.000 2.617 462 V HA 0.157 4.277 4.120 -0.000 0.000 0.298 462 V C -0.092 175.754 176.094 -0.413 0.000 1.048 462 V CA -1.028 61.109 62.300 -0.273 0.000 0.964 462 V CB 1.608 33.361 31.823 -0.117 0.000 1.004 462 V HN 0.601 nan 8.190 nan 0.000 0.466 463 D N 5.828 126.064 120.400 -0.273 0.000 2.316 463 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 463 D C -1.310 174.896 176.300 -0.156 0.000 1.171 463 D CA -2.033 51.830 54.000 -0.229 0.000 0.856 463 D CB 2.031 42.747 40.800 -0.140 0.000 1.090 463 D HN 0.241 nan 8.370 nan 0.000 0.476 464 P HA -0.113 nan 4.420 nan 0.000 0.218 464 P C 0.548 177.808 177.300 -0.067 0.000 1.149 464 P CA 0.721 63.763 63.100 -0.096 0.000 0.817 464 P CB 0.664 32.312 31.700 -0.088 0.000 0.785 465 D N 0.134 120.496 120.400 -0.064 0.000 2.084 465 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 465 D C 1.985 178.262 176.300 -0.039 0.000 0.985 465 D CA 2.318 56.291 54.000 -0.044 0.000 0.826 465 D CB -0.940 39.837 40.800 -0.038 0.000 0.978 465 D HN 0.308 nan 8.370 nan 0.000 0.456 466 T N -3.553 110.975 114.554 -0.044 0.000 3.040 466 T HA 0.351 4.701 4.350 -0.000 0.000 0.250 466 T C 1.622 176.299 174.700 -0.039 0.000 1.058 466 T CA 0.642 62.721 62.100 -0.036 0.000 0.988 466 T CB 0.517 69.366 68.868 -0.031 0.000 0.993 466 T HN 0.225 nan 8.240 nan 0.000 0.519 467 G N 2.223 110.993 108.800 -0.051 0.000 2.187 467 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 467 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 467 G C 0.119 174.991 174.900 -0.047 0.000 1.000 467 G CA 0.151 45.222 45.100 -0.048 0.000 0.718 467 G HN 0.696 nan 8.290 nan 0.000 0.519 468 R N -0.286 120.182 120.500 -0.054 0.000 2.459 468 R HA 0.362 4.702 4.340 -0.000 0.000 0.281 468 R C 0.157 176.418 176.300 -0.065 0.000 1.050 468 R CA -0.620 55.451 56.100 -0.050 0.000 1.055 468 R CB 0.499 30.776 30.300 -0.038 0.000 1.045 468 R HN 0.210 nan 8.270 nan 0.000 0.495 469 N N 2.612 121.266 118.700 -0.076 0.000 2.405 469 N HA 0.012 4.752 4.740 -0.000 0.000 0.260 469 N C 0.333 175.820 175.510 -0.038 0.000 1.152 469 N CA 0.027 53.012 53.050 -0.108 0.000 0.948 469 N CB 0.511 38.833 38.487 -0.275 0.000 1.111 469 N HN 0.560 nan 8.380 nan 0.000 0.485 470 L N 2.104 123.345 121.223 0.031 0.000 2.591 470 L HA 0.393 4.733 4.340 -0.000 0.000 0.228 470 L C 0.997 178.006 176.870 0.232 0.000 1.133 470 L CA -0.083 54.832 54.840 0.125 0.000 0.880 470 L CB -0.755 41.400 42.059 0.159 0.000 1.033 470 L HN 0.722 nan 8.230 nan 0.000 0.450 471 G N 0.057 109.008 108.800 0.250 0.000 2.343 471 G HA2 0.063 4.023 3.960 -0.000 0.000 0.298 471 G HA3 0.063 4.023 3.960 -0.000 0.000 0.298 471 G C -1.369 173.798 174.900 0.445 0.000 1.644 471 G CA -0.869 44.406 45.100 0.292 0.000 0.958 471 G HN 0.002 nan 8.290 nan 0.000 0.702 472 E N 0.011 120.364 120.200 0.255 0.000 2.249 472 E HA 0.663 5.013 4.350 -0.000 0.000 0.280 472 E C -0.838 175.893 176.600 0.218 0.000 1.016 472 E CA -0.203 56.424 56.400 0.379 0.000 0.830 472 E CB 1.368 31.241 29.700 0.288 0.000 1.081 472 E HN 0.283 nan 8.360 nan 0.000 0.395 473 F N 0.872 121.001 119.950 0.300 0.000 2.650 473 F HA 0.483 5.010 4.527 -0.000 0.000 0.320 473 F C -0.135 175.758 175.800 0.156 0.000 1.091 473 F CA -0.937 57.208 58.000 0.242 0.000 0.962 473 F CB 1.656 40.822 39.000 0.276 0.000 1.363 473 F HN 0.097 nan 8.300 nan 0.000 0.482 474 K N 0.703 121.299 120.400 0.327 0.000 2.422 474 K HA 0.839 5.159 4.320 -0.000 0.000 0.251 474 K C -1.458 175.209 176.600 0.111 0.000 0.933 474 K CA -0.953 55.414 56.287 0.135 0.000 0.798 474 K CB 2.428 34.981 32.500 0.088 0.000 1.238 474 K HN 0.659 nan 8.250 nan 0.000 0.428 475 A N 2.734 125.536 122.820 -0.030 0.000 2.318 475 A HA 0.608 4.928 4.320 -0.000 0.000 0.324 475 A C -1.478 175.993 177.584 -0.188 0.000 1.170 475 A CA -0.496 51.533 52.037 -0.014 0.000 0.810 475 A CB 0.318 19.342 19.000 0.039 0.000 1.198 475 A HN 0.613 nan 8.150 nan 0.000 0.484 476 Y N 2.307 122.416 120.300 -0.318 0.000 2.453 476 Y HA 0.409 4.959 4.550 -0.000 0.000 0.326 476 Y C -1.481 174.176 175.900 -0.405 0.000 1.186 476 Y CA -1.735 56.098 58.100 -0.445 0.000 1.200 476 Y CB 1.002 38.917 38.460 -0.909 0.000 1.247 476 Y HN 0.517 nan 8.280 nan 0.000 0.482 477 P HA -0.182 nan 4.420 nan 0.000 0.216 477 P C 0.329 177.596 177.300 -0.056 0.000 1.157 477 P CA 2.066 65.116 63.100 -0.082 0.000 0.880 477 P CB 0.226 31.897 31.700 -0.047 0.000 0.791 478 D N -2.198 118.175 120.400 -0.046 0.000 2.350 478 D HA 0.128 4.768 4.640 -0.000 0.000 0.216 478 D C 1.011 177.369 176.300 0.097 0.000 0.968 478 D CA 1.285 55.333 54.000 0.079 0.000 0.894 478 D CB -0.476 40.483 40.800 0.265 0.000 0.909 478 D HN 0.194 nan 8.370 nan 0.000 0.520 479 G N -0.028 108.751 108.800 -0.035 0.000 2.327 479 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.159 479 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.159 479 G C -0.232 174.775 174.900 0.178 0.000 1.056 479 G CA -0.309 44.840 45.100 0.081 0.000 0.751 479 G HN 0.317 nan 8.290 nan 0.000 0.488 480 F N -1.489 118.553 119.950 0.155 0.000 2.626 480 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 480 F C -0.550 175.352 175.800 0.170 0.000 1.088 480 F CA -2.128 55.939 58.000 0.112 0.000 0.949 480 F CB 1.156 40.169 39.000 0.021 0.000 1.322 480 F HN 0.063 nan 8.300 nan 0.000 0.461 481 L N 1.597 123.034 121.223 0.357 0.000 2.322 481 L HA 0.885 5.225 4.340 -0.000 0.000 0.269 481 L C -0.176 176.901 176.870 0.346 0.000 1.012 481 L CA -0.783 54.229 54.840 0.287 0.000 0.815 481 L CB 2.299 44.415 42.059 0.095 0.000 1.295 481 L HN 1.037 nan 8.230 nan 0.000 0.438 482 T N -1.844 112.944 114.554 0.391 0.000 2.816 482 T HA 0.737 5.087 4.350 -0.000 0.000 0.299 482 T C -0.679 174.175 174.700 0.256 0.000 1.230 482 T CA -0.770 61.520 62.100 0.318 0.000 1.007 482 T CB 1.922 71.027 68.868 0.394 0.000 1.289 482 T HN 1.030 nan 8.240 nan 0.000 0.508 483 C N -0.377 118.992 119.300 0.115 0.000 3.292 483 C HA 0.765 5.225 4.460 -0.000 0.000 0.338 483 C C -1.219 173.760 174.990 -0.018 0.000 1.323 483 C CA -0.857 58.113 59.018 -0.079 0.000 1.232 483 C CB 0.571 28.030 27.740 -0.468 0.000 1.517 483 C HN 0.966 nan 8.230 nan 0.000 0.470 484 V N 2.668 122.556 119.914 -0.043 0.000 2.318 484 V HA 0.421 4.541 4.120 -0.000 0.000 0.271 484 V C -2.177 173.902 176.094 -0.025 0.000 1.030 484 V CA -0.958 61.343 62.300 0.001 0.000 0.844 484 V CB 0.980 32.816 31.823 0.021 0.000 1.015 484 V HN 0.801 nan 8.190 nan 0.000 0.460 485 P HA 0.134 nan 4.420 nan 0.000 0.271 485 P C -0.080 177.221 177.300 0.003 0.000 1.220 485 P CA -0.147 62.952 63.100 -0.002 0.000 0.768 485 P CB 0.385 32.096 31.700 0.017 0.000 0.848 486 N N 2.840 121.540 118.700 0.001 0.000 3.259 486 N HA 0.365 5.105 4.740 -0.000 0.000 0.308 486 N C -0.061 175.454 175.510 0.009 0.000 1.334 486 N CA 0.361 53.414 53.050 0.004 0.000 1.202 486 N CB -0.865 37.624 38.487 0.004 0.000 1.485 486 N HN 0.619 nan 8.380 nan 0.000 0.549 487 G N -0.834 107.973 108.800 0.010 0.000 2.459 487 G HA2 0.149 4.109 3.960 -0.000 0.000 0.685 487 G HA3 0.149 4.109 3.960 -0.000 0.000 0.685 487 G C 0.504 175.412 174.900 0.013 0.000 1.303 487 G CA -0.350 44.756 45.100 0.011 0.000 0.907 487 G HN 0.418 nan 8.290 nan 0.000 0.632 488 A N 0.276 123.103 122.820 0.011 0.000 1.865 488 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 488 A C 2.690 180.284 177.584 0.017 0.000 1.191 488 A CA 3.300 55.344 52.037 0.012 0.000 0.623 488 A CB -0.840 18.164 19.000 0.008 0.000 0.826 488 A HN 2.331 nan 8.150 nan 0.000 0.444 489 S N -1.357 114.353 115.700 0.017 0.000 2.660 489 S HA 0.216 4.686 4.470 -0.000 0.000 0.223 489 S C 0.568 175.183 174.600 0.025 0.000 0.963 489 S CA 0.524 58.737 58.200 0.021 0.000 0.932 489 S CB -0.343 62.868 63.200 0.018 0.000 0.775 489 S HN 0.408 nan 8.310 nan 0.000 0.531 490 S N -0.221 115.493 115.700 0.024 0.000 2.605 490 S HA 0.774 5.244 4.470 -0.000 0.000 0.308 490 S C -0.155 174.462 174.600 0.029 0.000 1.113 490 S CA -0.011 58.205 58.200 0.027 0.000 1.049 490 S CB 1.028 64.241 63.200 0.021 0.000 1.001 490 S HN 0.798 nan 8.310 nan 0.000 0.480 491 G N 3.657 112.480 108.800 0.038 0.000 2.428 491 G HA2 0.431 4.391 3.960 -0.000 0.000 0.304 491 G HA3 0.431 4.391 3.960 -0.000 0.000 0.304 491 G C -2.692 172.247 174.900 0.064 0.000 1.303 491 G CA -0.653 44.471 45.100 0.042 0.000 0.825 491 G HN 0.362 nan 8.290 nan 0.000 0.484 492 P HA -0.143 nan 4.420 nan 0.000 0.221 492 P C 1.258 178.603 177.300 0.074 0.000 1.145 492 P CA 1.411 64.587 63.100 0.126 0.000 0.795 492 P CB 0.070 31.882 31.700 0.187 0.000 0.775 493 Q N 1.003 120.849 119.800 0.077 0.000 2.297 493 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 493 Q C 2.040 178.077 176.000 0.062 0.000 0.981 493 Q CA 1.382 57.228 55.803 0.071 0.000 0.876 493 Q CB -0.987 27.798 28.738 0.078 0.000 0.921 493 Q HN 0.532 nan 8.270 nan 0.000 0.446 494 Q N -0.015 119.823 119.800 0.063 0.000 2.219 494 Q HA 0.252 4.592 4.340 -0.000 0.000 0.209 494 Q C -0.097 175.948 176.000 0.075 0.000 0.854 494 Q CA -0.219 55.621 55.803 0.062 0.000 0.960 494 Q CB 0.320 29.090 28.738 0.054 0.000 1.116 494 Q HN 0.266 nan 8.270 nan 0.000 0.500 495 L N 2.911 124.185 121.223 0.086 0.000 2.421 495 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 495 L C -1.871 175.080 176.870 0.134 0.000 1.122 495 L CA -2.381 52.535 54.840 0.127 0.000 0.804 495 L CB 0.331 42.475 42.059 0.141 0.000 1.150 495 L HN 0.085 nan 8.230 nan 0.000 0.457 496 P HA 0.059 nan 4.420 nan 0.000 0.271 496 P C 0.636 178.057 177.300 0.202 0.000 1.216 496 P CA -0.194 62.991 63.100 0.143 0.000 0.776 496 P CB 0.826 32.585 31.700 0.100 0.000 0.881 497 I N 0.353 121.006 120.570 0.139 0.000 2.928 497 I HA -0.099 4.071 4.170 -0.000 0.000 0.266 497 I C 0.766 176.979 176.117 0.160 0.000 1.234 497 I CA 0.758 62.151 61.300 0.154 0.000 1.483 497 I CB -1.015 37.047 38.000 0.104 0.000 1.097 497 I HN 0.148 nan 8.210 nan 0.000 0.455 498 N N 1.741 120.496 118.700 0.092 0.000 2.389 498 N HA 0.232 4.972 4.740 -0.000 0.000 0.237 498 N C 0.389 175.848 175.510 -0.085 0.000 1.148 498 N CA -0.074 52.989 53.050 0.022 0.000 0.854 498 N CB -0.009 38.478 38.487 0.000 0.000 1.115 498 N HN 0.373 nan 8.380 nan 0.000 0.492 499 G N -0.745 107.954 108.800 -0.169 0.000 2.488 499 G HA2 0.588 4.548 3.960 -0.000 0.000 0.318 499 G HA3 0.588 4.548 3.960 -0.000 0.000 0.318 499 G C -1.099 173.501 174.900 -0.500 0.000 1.188 499 G CA -0.583 44.056 45.100 -0.768 0.000 0.944 499 G HN 0.113 nan 8.290 nan 0.000 0.495 500 V N 0.146 119.731 119.914 -0.549 0.000 2.604 500 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 500 V C -0.871 175.129 176.094 -0.156 0.000 1.043 500 V CA -0.627 61.559 62.300 -0.190 0.000 0.888 500 V CB 1.667 33.426 31.823 -0.107 0.000 0.995 500 V HN 0.589 nan 8.190 nan 0.000 0.429 501 F N 3.096 123.157 119.950 0.186 0.000 2.412 501 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 501 F C 0.164 176.001 175.800 0.063 0.000 1.102 501 F CA -0.237 57.870 58.000 0.179 0.000 1.196 501 F CB 1.539 40.685 39.000 0.243 0.000 1.144 501 F HN 0.171 nan 8.300 nan 0.000 0.541 502 V N 5.019 125.099 119.914 0.277 0.000 2.525 502 V HA 0.171 4.291 4.120 -0.000 0.000 0.299 502 V C -0.586 175.565 176.094 0.095 0.000 1.034 502 V CA -1.054 61.324 62.300 0.130 0.000 0.863 502 V CB 1.486 33.352 31.823 0.072 0.000 0.999 502 V HN 0.515 nan 8.190 nan 0.000 0.423 503 F N 5.158 125.052 119.950 -0.093 0.000 2.541 503 F HA 0.320 4.847 4.527 -0.000 0.000 0.378 503 F C 0.819 176.496 175.800 -0.206 0.000 1.068 503 F CA 0.385 58.283 58.000 -0.170 0.000 1.199 503 F CB 1.029 39.908 39.000 -0.201 0.000 1.091 503 F HN 0.287 nan 8.300 nan 0.000 0.555 504 V N 3.755 123.099 119.914 -0.949 0.000 2.581 504 V HA 0.158 4.278 4.120 -0.000 0.000 0.240 504 V C 0.514 175.887 176.094 -1.203 0.000 1.054 504 V CA 1.154 62.917 62.300 -0.896 0.000 1.076 504 V CB -0.190 31.159 31.823 -0.790 0.000 0.748 504 V HN 0.909 nan 8.190 nan 0.000 0.474 505 S N -2.631 112.219 115.700 -1.416 0.000 2.645 505 S HA 0.355 4.825 4.470 -0.000 0.000 0.268 505 S C -2.116 172.217 174.600 -0.445 0.000 1.110 505 S CA -0.973 56.645 58.200 -0.970 0.000 0.823 505 S CB 0.187 63.136 63.200 -0.417 0.000 1.091 505 S HN 0.205 nan 8.310 nan 0.000 0.466 506 W N 1.929 123.256 121.300 0.044 0.000 2.335 506 W HA 0.571 5.231 4.660 -0.000 0.000 0.306 506 W C 0.514 176.985 176.519 -0.080 0.000 1.216 506 W CA -0.301 57.081 57.345 0.062 0.000 1.237 506 W CB 1.506 31.012 29.460 0.076 0.000 1.243 506 W HN 0.733 nan 8.180 nan 0.000 0.493 507 V N 0.554 120.548 119.914 0.134 0.000 3.158 507 V HA 0.618 4.738 4.120 -0.000 0.000 0.315 507 V C 0.036 176.147 176.094 0.029 0.000 1.148 507 V CA -1.251 61.049 62.300 0.001 0.000 1.042 507 V CB 1.239 32.909 31.823 -0.255 0.000 1.101 507 V HN 0.374 nan 8.190 nan 0.000 0.448 508 S N 0.107 115.839 115.700 0.052 0.000 2.564 508 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 508 S C 1.206 175.812 174.600 0.010 0.000 1.333 508 S CA 0.175 58.363 58.200 -0.021 0.000 1.048 508 S CB 0.449 63.638 63.200 -0.018 0.000 0.900 508 S HN 0.988 nan 8.310 nan 0.000 0.505 509 R N 3.170 123.596 120.500 -0.123 0.000 2.154 509 R HA -0.141 4.199 4.340 -0.000 0.000 0.248 509 R C 1.267 177.817 176.300 0.417 0.000 1.155 509 R CA 2.013 58.154 56.100 0.069 0.000 0.979 509 R CB -0.413 29.878 30.300 -0.014 0.000 0.869 509 R HN 0.870 nan 8.270 nan 0.000 0.452 510 F N -1.001 119.132 119.950 0.306 0.000 2.710 510 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 510 F C 0.716 176.596 175.800 0.133 0.000 1.137 510 F CA -0.947 57.203 58.000 0.250 0.000 1.444 510 F CB -0.192 38.878 39.000 0.116 0.000 1.111 510 F HN -0.019 nan 8.300 nan 0.000 0.580 511 Y N 3.613 124.045 120.300 0.219 0.000 2.916 511 Y HA 0.056 4.606 4.550 -0.000 0.000 0.344 511 Y C 0.505 176.477 175.900 0.122 0.000 1.282 511 Y CA -0.129 58.047 58.100 0.126 0.000 1.604 511 Y CB -0.029 38.484 38.460 0.087 0.000 1.207 511 Y HN 0.203 nan 8.280 nan 0.000 0.561 512 Q N 7.071 126.625 119.800 -0.409 0.000 2.267 512 Q HA 0.533 4.873 4.340 -0.000 0.000 0.255 512 Q C -1.061 174.754 176.000 -0.309 0.000 0.923 512 Q CA -0.630 55.023 55.803 -0.250 0.000 0.925 512 Q CB 0.955 29.548 28.738 -0.242 0.000 1.195 512 Q HN 0.864 nan 8.270 nan 0.000 0.417 513 L N 1.523 122.759 121.223 0.023 0.000 2.379 513 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 513 L C 0.695 177.591 176.870 0.043 0.000 1.084 513 L CA -0.739 54.181 54.840 0.132 0.000 0.802 513 L CB 1.621 43.790 42.059 0.184 0.000 1.175 513 L HN 0.658 nan 8.230 nan 0.000 0.448 514 K N 2.278 122.718 120.400 0.066 0.000 2.298 514 K HA 0.254 4.574 4.320 -0.000 0.000 0.280 514 K C -2.232 174.372 176.600 0.007 0.000 1.032 514 K CA -1.541 54.764 56.287 0.029 0.000 0.958 514 K CB 0.760 33.288 32.500 0.047 0.000 0.978 514 K HN 0.234 nan 8.250 nan 0.000 0.472 515 P HA -0.086 nan 4.420 nan 0.000 0.269 515 P C -0.691 176.591 177.300 -0.031 0.000 1.217 515 P CA -0.227 62.861 63.100 -0.019 0.000 0.783 515 P CB 0.646 32.341 31.700 -0.007 0.000 0.898 516 V N 0.000 119.881 119.914 -0.054 0.000 2.409 516 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 516 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 516 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556