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 1gwz_1_A DATA FIRST_RESID 250 DATA SEQUENCE FESLQKQEVK NLHQRLEGQR PENKGKNRYK NILPFDHSRV ILQGRDSNIP DATA SEQUENCE GSDYINANYI KNQLLGPDEN AKTYIASQGC LEATVNDFWQ MAWQENSRVI DATA SEQUENCE VMTTREVEKG RNKCVPYWPE VGMQRAYGPY SVTNCGEHDT TEYKLRTLQV DATA SEQUENCE SPXXXGDLIR EIWHYQYLSW PDHGVPSEPG GVLSFLDQIN QRQESLPHAG DATA SEQUENCE PIIVHCSAGI GRTGTIIVID MLMENISTKG LDCDIDIQKT IQMVRAQRSG DATA SEQUENCE MVQTEAQYKF IYVAIAQFIE TTKKKLEVLQ SQK 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 250 F HA 0.000 nan 4.527 nan 0.000 0.279 250 F C 0.000 175.799 175.800 -0.002 0.000 0.967 250 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 250 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 251 E N -1.230 118.969 120.200 -0.002 0.000 1.729 251 E HA 0.217 4.537 4.350 -0.049 0.000 0.220 251 E C 0.479 177.077 176.600 -0.003 0.000 1.866 251 E CA 0.469 56.867 56.400 -0.002 0.000 1.096 251 E CB 0.941 30.640 29.700 -0.002 0.000 1.402 251 E HN 0.706 nan 8.360 nan 0.000 0.619 252 S N 0.366 116.064 115.700 -0.003 0.000 2.555 252 S HA 0.096 4.537 4.470 -0.049 0.000 0.230 252 S C 1.093 175.691 174.600 -0.004 0.000 0.978 252 S CA 0.177 58.375 58.200 -0.004 0.000 0.934 252 S CB -0.390 62.807 63.200 -0.004 0.000 0.766 252 S HN 0.190 nan 8.310 nan 0.000 0.533 253 L N 3.816 125.037 121.223 -0.004 0.000 2.617 253 L HA 0.157 4.467 4.340 -0.049 0.000 0.282 253 L C 0.328 177.195 176.870 -0.004 0.000 1.174 253 L CA 0.087 54.924 54.840 -0.004 0.000 1.016 253 L CB -0.828 41.229 42.059 -0.003 0.000 1.337 253 L HN 0.369 nan 8.230 nan 0.000 0.460 254 Q N 1.646 121.443 119.800 -0.005 0.000 2.374 254 Q HA 0.304 4.614 4.340 -0.049 0.000 0.250 254 Q C -1.119 174.876 176.000 -0.008 0.000 0.918 254 Q CA -1.155 54.644 55.803 -0.006 0.000 0.778 254 Q CB 1.476 30.210 28.738 -0.007 0.000 1.328 254 Q HN 0.159 nan 8.270 nan 0.000 0.445 255 K N 3.017 123.412 120.400 -0.008 0.000 2.046 255 K HA -0.026 4.264 4.320 -0.049 0.000 0.248 255 K C -0.319 176.272 176.600 -0.015 0.000 1.123 255 K CA 0.292 56.572 56.287 -0.011 0.000 1.145 255 K CB -0.273 32.222 32.500 -0.010 0.000 1.028 255 K HN 0.580 nan 8.250 nan 0.000 0.354 256 Q N 0.737 120.527 119.800 -0.016 0.000 2.385 256 Q HA -0.044 4.267 4.340 -0.049 0.000 0.273 256 Q C -0.693 175.291 176.000 -0.026 0.000 1.281 256 Q CA 0.519 56.310 55.803 -0.019 0.000 0.952 256 Q CB -0.145 28.582 28.738 -0.018 0.000 1.419 256 Q HN 0.264 nan 8.270 nan 0.000 0.472 257 E N 2.081 122.263 120.200 -0.029 0.000 1.924 257 E HA 0.378 4.699 4.350 -0.049 0.000 0.261 257 E C -0.527 176.042 176.600 -0.052 0.000 1.088 257 E CA -0.192 56.184 56.400 -0.040 0.000 0.909 257 E CB 0.155 29.831 29.700 -0.040 0.000 1.112 257 E HN 0.718 nan 8.360 nan 0.000 0.425 258 V N 4.155 124.038 119.914 -0.052 0.000 2.555 258 V HA 0.162 4.253 4.120 -0.049 0.000 0.286 258 V C 0.696 176.741 176.094 -0.082 0.000 1.044 258 V CA -0.195 62.071 62.300 -0.057 0.000 1.026 258 V CB 0.627 32.421 31.823 -0.048 0.000 0.981 258 V HN 0.719 nan 8.190 nan 0.000 0.480 259 K N 4.135 124.479 120.400 -0.094 0.000 4.838 259 K HA -0.210 4.081 4.320 -0.049 0.000 0.300 259 K C 0.606 177.103 176.600 -0.171 0.000 0.861 259 K CA 1.130 57.333 56.287 -0.140 0.000 0.929 259 K CB -1.011 31.414 32.500 -0.124 0.000 1.772 259 K HN 1.257 nan 8.250 nan 0.000 0.422 260 N N 0.410 118.993 118.700 -0.195 0.000 2.521 260 N HA 0.134 4.844 4.740 -0.049 0.000 0.188 260 N C 0.641 175.988 175.510 -0.271 0.000 1.146 260 N CA 0.766 53.711 53.050 -0.176 0.000 0.893 260 N CB 0.314 38.722 38.487 -0.130 0.000 0.975 260 N HN 0.414 nan 8.380 nan 0.000 0.451 261 L N -0.156 120.781 121.223 -0.476 0.000 2.661 261 L HA 0.553 4.864 4.340 -0.049 0.000 0.263 261 L C -0.223 176.282 176.870 -0.608 0.000 0.956 261 L CA -0.982 53.493 54.840 -0.607 0.000 0.918 261 L CB 0.165 41.464 42.059 -1.266 0.000 1.280 261 L HN 0.648 nan 8.230 nan 0.000 0.416 262 H N -0.096 118.712 119.070 -0.436 0.000 3.058 262 H HA 0.327 4.864 4.556 -0.033 0.000 0.266 262 H C 0.577 175.890 175.328 -0.024 0.000 1.135 262 H CA 0.345 56.138 56.048 -0.425 0.000 1.174 262 H CB 0.504 30.189 29.762 -0.129 0.000 1.581 262 H HN 0.814 nan 8.280 nan 0.000 0.553 263 Q N 1.983 121.554 119.800 -0.382 0.000 2.333 263 Q HA 0.033 4.343 4.340 -0.049 0.000 0.299 263 Q C -0.264 175.858 176.000 0.204 0.000 1.067 263 Q CA 0.241 55.946 55.803 -0.163 0.000 0.943 263 Q CB 0.766 29.479 28.738 -0.042 0.000 1.233 263 Q HN 0.569 nan 8.270 nan 0.000 0.401 264 R N 2.214 122.776 120.500 0.104 0.000 2.470 264 R HA 0.114 4.425 4.340 -0.049 0.000 0.354 264 R C 0.105 176.438 176.300 0.055 0.000 1.058 264 R CA -0.193 55.984 56.100 0.130 0.000 1.183 264 R CB 0.463 30.839 30.300 0.127 0.000 1.398 264 R HN 0.551 nan 8.270 nan 0.000 0.679 265 L N 0.291 121.536 121.223 0.037 0.000 2.179 265 L HA 0.018 4.329 4.340 -0.049 0.000 0.208 265 L C 2.127 178.990 176.870 -0.011 0.000 1.096 265 L CA 1.387 56.232 54.840 0.008 0.000 0.779 265 L CB -0.566 41.497 42.059 0.006 0.000 0.922 265 L HN 0.201 nan 8.230 nan 0.000 0.443 266 E N 0.901 121.113 120.200 0.020 0.000 2.033 266 E HA -0.172 4.148 4.350 -0.049 0.000 0.199 266 E C 1.951 178.444 176.600 -0.178 0.000 1.011 266 E CA 1.555 57.956 56.400 0.003 0.000 0.815 266 E CB -0.551 29.229 29.700 0.134 0.000 0.755 266 E HN 0.416 nan 8.360 nan 0.000 0.451 267 G N 0.499 109.214 108.800 -0.140 0.000 3.234 267 G HA2 -0.110 3.820 3.960 -0.049 0.000 0.221 267 G HA3 -0.110 3.820 3.960 -0.049 0.000 0.221 267 G C 1.017 175.768 174.900 -0.249 0.000 1.229 267 G CA -0.093 44.749 45.100 -0.430 0.000 0.909 267 G HN 0.145 nan 8.290 nan 0.000 0.510 268 Q N -0.425 119.272 119.800 -0.172 0.000 2.316 268 Q HA 0.129 4.440 4.340 -0.049 0.000 0.235 268 Q C 0.812 176.741 176.000 -0.118 0.000 0.863 268 Q CA -0.334 55.405 55.803 -0.107 0.000 0.939 268 Q CB 0.886 29.592 28.738 -0.053 0.000 1.108 268 Q HN 0.399 nan 8.270 nan 0.000 0.522 269 R N 1.964 122.372 120.500 -0.152 0.000 2.619 269 R HA -0.082 4.229 4.340 -0.049 0.000 0.268 269 R C -1.723 174.501 176.300 -0.126 0.000 0.990 269 R CA -0.539 55.485 56.100 -0.126 0.000 1.092 269 R CB -0.117 30.094 30.300 -0.149 0.000 0.935 269 R HN -0.013 nan 8.270 nan 0.000 0.415 270 P HA -0.158 nan 4.420 nan 0.000 0.218 270 P C 0.457 177.711 177.300 -0.076 0.000 1.149 270 P CA 1.119 64.177 63.100 -0.070 0.000 0.817 270 P CB 0.195 31.867 31.700 -0.046 0.000 0.785 271 E N -0.051 120.101 120.200 -0.080 0.000 2.268 271 E HA -0.133 4.187 4.350 -0.049 0.000 0.195 271 E C 1.019 177.567 176.600 -0.087 0.000 0.995 271 E CA 0.960 57.319 56.400 -0.068 0.000 0.836 271 E CB -1.374 28.296 29.700 -0.051 0.000 0.763 271 E HN 0.492 nan 8.360 nan 0.000 0.491 272 N N 1.072 119.674 118.700 -0.163 0.000 2.412 272 N HA -0.024 4.687 4.740 -0.049 0.000 0.184 272 N C 1.516 176.948 175.510 -0.131 0.000 1.101 272 N CA 0.374 53.292 53.050 -0.220 0.000 0.881 272 N CB 0.043 38.151 38.487 -0.632 0.000 0.969 272 N HN 0.040 nan 8.380 nan 0.000 0.459 273 K N 1.385 121.723 120.400 -0.103 0.000 2.071 273 K HA -0.200 4.090 4.320 -0.049 0.000 0.217 273 K C 2.016 178.586 176.600 -0.049 0.000 1.054 273 K CA 1.938 58.183 56.287 -0.070 0.000 0.937 273 K CB -0.523 31.944 32.500 -0.054 0.000 0.719 273 K HN 0.248 nan 8.250 nan 0.000 0.454 274 G N 0.277 109.054 108.800 -0.038 0.000 2.422 274 G HA2 -0.210 3.721 3.960 -0.049 0.000 0.218 274 G HA3 -0.210 3.721 3.960 -0.049 0.000 0.218 274 G C 0.768 175.658 174.900 -0.016 0.000 1.140 274 G CA 0.724 45.806 45.100 -0.030 0.000 0.775 274 G HN 0.374 nan 8.290 nan 0.000 0.545 275 K N 0.769 121.182 120.400 0.021 0.000 2.591 275 K HA 0.117 4.407 4.320 -0.049 0.000 0.197 275 K C -0.175 176.492 176.600 0.112 0.000 1.026 275 K CA 0.028 56.369 56.287 0.089 0.000 1.127 275 K CB 0.020 32.656 32.500 0.226 0.000 0.871 275 K HN 0.133 nan 8.250 nan 0.000 0.507 276 N N 0.510 119.225 118.700 0.025 0.000 2.229 276 N HA 0.164 4.874 4.740 -0.049 0.000 0.298 276 N C -0.246 175.188 175.510 -0.126 0.000 1.114 276 N CA -0.491 52.557 53.050 -0.002 0.000 0.776 276 N CB 1.954 40.456 38.487 0.026 0.000 1.501 276 N HN -0.069 nan 8.380 nan 0.000 0.474 277 R N 0.846 121.200 120.500 -0.243 0.000 2.290 277 R HA 0.166 4.476 4.340 -0.049 0.000 0.197 277 R C -0.552 175.191 176.300 -0.929 0.000 0.913 277 R CA 0.671 56.424 56.100 -0.578 0.000 1.040 277 R CB 0.376 30.237 30.300 -0.732 0.000 0.992 277 R HN 0.488 nan 8.270 nan 0.000 0.500 278 Y N -1.407 118.887 120.300 -0.010 0.000 2.562 278 Y HA 0.265 4.782 4.550 -0.054 0.000 0.345 278 Y C 0.584 176.477 175.900 -0.011 0.000 1.045 278 Y CA -1.162 56.931 58.100 -0.012 0.000 1.028 278 Y CB 1.434 39.885 38.460 -0.016 0.000 1.297 278 Y HN -0.400 nan 8.280 nan 0.000 0.463 279 K N 0.704 121.187 120.400 0.137 0.000 2.062 279 K HA -0.112 4.179 4.320 -0.049 0.000 0.205 279 K C 0.966 177.598 176.600 0.054 0.000 1.051 279 K CA 1.724 58.050 56.287 0.065 0.000 0.941 279 K CB -0.004 32.524 32.500 0.046 0.000 0.719 279 K HN 0.855 nan 8.250 nan 0.000 0.440 280 N N 0.651 119.388 118.700 0.060 0.000 2.416 280 N HA -0.072 4.639 4.740 -0.049 0.000 0.177 280 N C 0.781 176.302 175.510 0.017 0.000 1.036 280 N CA 0.521 53.589 53.050 0.030 0.000 0.901 280 N CB -0.240 38.258 38.487 0.018 0.000 0.976 280 N HN 0.140 nan 8.380 nan 0.000 0.444 281 I N 2.349 122.948 120.570 0.049 0.000 2.213 281 I HA 0.175 4.316 4.170 -0.049 0.000 0.295 281 I C -0.254 175.875 176.117 0.019 0.000 1.172 281 I CA -0.315 61.002 61.300 0.028 0.000 1.443 281 I CB -0.477 37.571 38.000 0.080 0.000 1.491 281 I HN -0.006 nan 8.210 nan 0.000 0.652 282 L N 4.922 126.128 121.223 -0.029 0.000 2.271 282 L HA 0.787 5.098 4.340 -0.049 0.000 0.265 282 L C -2.631 174.169 176.870 -0.116 0.000 1.013 282 L CA -2.211 52.621 54.840 -0.013 0.000 0.820 282 L CB 1.069 43.150 42.059 0.036 0.000 1.352 282 L HN 0.059 nan 8.230 nan 0.000 0.443 283 P HA 0.264 nan 4.420 nan 0.000 0.294 283 P C -1.021 176.247 177.300 -0.053 0.000 1.294 283 P CA -0.392 62.627 63.100 -0.134 0.000 0.827 283 P CB 0.884 32.521 31.700 -0.105 0.000 0.992 284 F N 2.258 122.162 119.950 -0.075 0.000 2.602 284 F HA -0.026 4.314 4.527 -0.313 0.000 0.385 284 F C 1.740 177.466 175.800 -0.122 0.000 1.063 284 F CA 0.616 58.558 58.000 -0.097 0.000 1.233 284 F CB -0.452 38.386 39.000 -0.270 0.000 1.067 284 F HN 0.310 nan 8.300 nan 0.000 0.564 285 D N 1.148 121.682 120.400 0.223 0.000 2.265 285 D HA -0.209 4.401 4.640 -0.049 0.000 0.208 285 D C 2.101 178.482 176.300 0.136 0.000 0.977 285 D CA 1.428 55.517 54.000 0.148 0.000 0.871 285 D CB -0.284 40.599 40.800 0.139 0.000 0.925 285 D HN 0.685 nan 8.370 nan 0.000 0.485 286 H N -0.876 118.276 119.070 0.136 0.000 2.544 286 H HA 0.159 4.895 4.556 0.300 0.000 0.269 286 H C 1.302 176.718 175.328 0.146 0.000 0.970 286 H CA 1.265 57.375 56.048 0.104 0.000 1.219 286 H CB 0.189 29.975 29.762 0.041 0.000 1.421 286 H HN 0.126 nan 8.280 nan 0.000 0.555 287 S N 0.645 116.144 115.700 -0.334 0.000 2.666 287 S HA 0.109 4.550 4.470 -0.049 0.000 0.239 287 S C 0.829 175.405 174.600 -0.040 0.000 1.031 287 S CA -0.903 57.241 58.200 -0.093 0.000 1.015 287 S CB 0.119 63.218 63.200 -0.169 0.000 0.981 287 S HN 0.515 nan 8.310 nan 0.000 0.547 288 R N 1.404 121.863 120.500 -0.069 0.000 2.537 288 R HA 0.424 4.734 4.340 -0.049 0.000 0.280 288 R C 0.023 176.212 176.300 -0.184 0.000 1.058 288 R CA -0.261 55.764 56.100 -0.126 0.000 1.057 288 R CB 0.473 30.747 30.300 -0.044 0.000 0.973 288 R HN 0.208 nan 8.270 nan 0.000 0.438 289 V N 5.035 124.718 119.914 -0.386 0.000 2.353 289 V HA 0.300 4.390 4.120 -0.049 0.000 0.264 289 V C 0.283 176.265 176.094 -0.187 0.000 1.049 289 V CA -0.748 61.289 62.300 -0.437 0.000 0.896 289 V CB 0.143 31.482 31.823 -0.808 0.000 1.025 289 V HN 0.705 nan 8.190 nan 0.000 0.475 290 I N 6.612 127.160 120.570 -0.036 0.000 2.517 290 I HA 0.203 4.343 4.170 -0.049 0.000 0.285 290 I C 0.349 176.482 176.117 0.026 0.000 1.106 290 I CA -0.228 61.080 61.300 0.014 0.000 1.402 290 I CB 0.513 38.553 38.000 0.067 0.000 1.399 290 I HN 0.476 nan 8.210 nan 0.000 0.535 291 L N 7.021 128.257 121.223 0.023 0.000 2.410 291 L HA 0.157 4.467 4.340 -0.049 0.000 0.273 291 L C 0.457 177.374 176.870 0.079 0.000 1.144 291 L CA -0.011 54.860 54.840 0.051 0.000 0.863 291 L CB 0.177 42.268 42.059 0.054 0.000 1.140 291 L HN 0.660 nan 8.230 nan 0.000 0.463 292 Q N 1.079 120.940 119.800 0.102 0.000 2.185 292 Q HA 0.484 4.795 4.340 -0.049 0.000 0.225 292 Q C 1.115 177.181 176.000 0.110 0.000 0.983 292 Q CA 0.356 56.222 55.803 0.105 0.000 0.950 292 Q CB 1.261 30.070 28.738 0.118 0.000 1.176 292 Q HN 0.810 nan 8.270 nan 0.000 0.510 293 G N -0.355 108.501 108.800 0.094 0.000 2.900 293 G HA2 -0.264 3.667 3.960 -0.049 0.000 0.223 293 G HA3 -0.264 3.667 3.960 -0.049 0.000 0.223 293 G C -0.030 174.903 174.900 0.055 0.000 1.293 293 G CA -0.027 45.119 45.100 0.077 0.000 0.792 293 G HN 0.401 nan 8.290 nan 0.000 0.527 294 R N 1.725 122.261 120.500 0.059 0.000 2.829 294 R HA 0.242 4.552 4.340 -0.049 0.000 0.267 294 R C -0.018 176.306 176.300 0.040 0.000 0.985 294 R CA -0.069 56.060 56.100 0.049 0.000 1.128 294 R CB -0.364 29.971 30.300 0.058 0.000 1.010 294 R HN 0.471 nan 8.270 nan 0.000 0.449 295 D N 0.019 120.438 120.400 0.032 0.000 2.316 295 D HA 0.002 4.612 4.640 -0.049 0.000 0.245 295 D C 0.963 177.280 176.300 0.028 0.000 1.171 295 D CA 0.136 54.152 54.000 0.026 0.000 0.856 295 D CB 0.811 41.622 40.800 0.019 0.000 1.090 295 D HN 0.435 nan 8.370 nan 0.000 0.476 296 S N 3.586 119.303 115.700 0.028 0.000 2.462 296 S HA -0.178 4.262 4.470 -0.049 0.000 0.243 296 S C 0.760 175.373 174.600 0.022 0.000 1.003 296 S CA 0.929 59.146 58.200 0.027 0.000 0.970 296 S CB -0.150 63.065 63.200 0.025 0.000 0.762 296 S HN 0.538 nan 8.310 nan 0.000 0.510 297 N N 0.553 119.264 118.700 0.018 0.000 2.275 297 N HA 0.345 5.056 4.740 -0.049 0.000 0.236 297 N C -0.788 174.729 175.510 0.012 0.000 1.154 297 N CA 0.028 53.087 53.050 0.014 0.000 0.866 297 N CB 0.716 39.209 38.487 0.011 0.000 1.093 297 N HN 0.460 nan 8.380 nan 0.000 0.515 298 I N 1.608 122.188 120.570 0.015 0.000 2.439 298 I HA 0.240 4.381 4.170 -0.049 0.000 0.285 298 I C -1.532 174.593 176.117 0.014 0.000 1.021 298 I CA -2.012 59.296 61.300 0.013 0.000 1.091 298 I CB 2.423 40.433 38.000 0.016 0.000 1.242 298 I HN -0.292 nan 8.210 nan 0.000 0.439 299 P HA -0.264 nan 4.420 nan 0.000 0.246 299 P C 0.902 178.203 177.300 0.002 0.000 0.762 299 P CA 1.660 64.760 63.100 -0.002 0.000 1.095 299 P CB -0.055 31.638 31.700 -0.011 0.000 0.775 300 G N -2.184 106.615 108.800 -0.002 0.000 3.959 300 G HA2 0.234 4.164 3.960 -0.049 0.000 0.298 300 G HA3 0.234 4.164 3.960 -0.049 0.000 0.298 300 G C 1.153 176.094 174.900 0.068 0.000 1.211 300 G CA 0.665 45.771 45.100 0.010 0.000 1.001 300 G HN 0.428 nan 8.290 nan 0.000 0.561 301 S N 1.185 116.919 115.700 0.057 0.000 2.372 301 S HA -0.249 4.191 4.470 -0.049 0.000 0.227 301 S C 1.669 176.324 174.600 0.090 0.000 1.044 301 S CA 1.720 59.959 58.200 0.066 0.000 1.050 301 S CB -0.321 62.908 63.200 0.048 0.000 0.901 301 S HN 0.541 nan 8.310 nan 0.000 0.447 302 D N -0.662 119.796 120.400 0.097 0.000 2.323 302 D HA -0.035 4.575 4.640 -0.049 0.000 0.239 302 D C 0.114 176.488 176.300 0.123 0.000 1.129 302 D CA -0.388 53.671 54.000 0.097 0.000 0.865 302 D CB -0.367 40.483 40.800 0.084 0.000 0.913 302 D HN 0.613 nan 8.370 nan 0.000 0.517 303 Y N 0.794 121.098 120.300 0.006 0.000 2.334 303 Y HA 0.521 5.027 4.550 -0.073 0.000 0.328 303 Y C -0.856 175.033 175.900 -0.019 0.000 1.130 303 Y CA -0.865 57.230 58.100 -0.009 0.000 1.163 303 Y CB 1.130 39.583 38.460 -0.012 0.000 1.207 303 Y HN -0.050 nan 8.280 nan 0.000 0.471 304 I N 5.268 125.260 120.570 -0.963 0.000 2.722 304 I HA 0.214 4.355 4.170 -0.049 0.000 0.292 304 I C -1.521 173.927 176.117 -1.115 0.000 1.267 304 I CA -0.714 60.082 61.300 -0.839 0.000 1.036 304 I CB 1.597 39.364 38.000 -0.389 0.000 1.281 304 I HN 0.672 nan 8.210 nan 0.000 0.423 305 N N 6.238 124.493 118.700 -0.742 0.000 2.807 305 N HA 0.617 5.327 4.740 -0.049 0.000 0.259 305 N C -1.189 174.154 175.510 -0.277 0.000 1.149 305 N CA 0.175 52.984 53.050 -0.401 0.000 1.042 305 N CB 0.313 38.725 38.487 -0.125 0.000 1.367 305 N HN 0.668 nan 8.380 nan 0.000 0.516 306 A N 2.555 125.193 122.820 -0.304 0.000 2.604 306 A HA 0.674 4.965 4.320 -0.049 0.000 0.295 306 A C -1.186 176.229 177.584 -0.281 0.000 1.067 306 A CA -0.884 51.002 52.037 -0.252 0.000 0.683 306 A CB 1.114 19.948 19.000 -0.275 0.000 1.281 306 A HN 0.577 nan 8.150 nan 0.000 0.407 307 N N -0.543 118.012 118.700 -0.242 0.000 2.329 307 N HA 0.616 5.326 4.740 -0.049 0.000 0.282 307 N C -1.490 173.907 175.510 -0.189 0.000 1.198 307 N CA -0.530 52.376 53.050 -0.241 0.000 0.790 307 N CB 1.172 39.592 38.487 -0.111 0.000 1.579 307 N HN 0.570 nan 8.380 nan 0.000 0.475 308 Y N 0.760 121.057 120.300 -0.006 0.000 2.299 308 Y HA 0.504 5.014 4.550 -0.067 0.000 0.335 308 Y C 0.399 176.333 175.900 0.057 0.000 1.287 308 Y CA -0.140 57.975 58.100 0.025 0.000 1.424 308 Y CB 0.607 39.077 38.460 0.018 0.000 1.326 308 Y HN 0.152 nan 8.280 nan 0.000 0.567 309 I N 0.647 121.386 120.570 0.282 0.000 2.842 309 I HA 0.399 4.540 4.170 -0.049 0.000 0.297 309 I C -1.363 174.897 176.117 0.239 0.000 1.380 309 I CA -1.243 60.188 61.300 0.218 0.000 1.018 309 I CB 2.462 40.562 38.000 0.167 0.000 1.311 309 I HN 0.699 nan 8.210 nan 0.000 0.439 310 K N 2.279 122.784 120.400 0.176 0.000 2.610 310 K HA 0.387 4.678 4.320 -0.049 0.000 0.278 310 K C -0.038 176.625 176.600 0.106 0.000 0.964 310 K CA -0.896 55.485 56.287 0.157 0.000 0.859 310 K CB 1.545 34.103 32.500 0.098 0.000 1.434 310 K HN 0.353 nan 8.250 nan 0.000 0.410 311 N N 0.587 119.341 118.700 0.090 0.000 2.081 311 N HA -0.279 4.432 4.740 -0.049 0.000 0.193 311 N C 0.268 175.810 175.510 0.053 0.000 1.015 311 N CA 2.418 55.502 53.050 0.057 0.000 0.891 311 N CB -0.021 38.491 38.487 0.041 0.000 1.076 311 N HN 0.683 nan 8.380 nan 0.000 0.607 312 Q N -0.726 119.100 119.800 0.044 0.000 2.495 312 Q HA 0.306 4.617 4.340 -0.049 0.000 0.287 312 Q C 0.413 176.435 176.000 0.036 0.000 1.078 312 Q CA -0.485 55.343 55.803 0.042 0.000 0.793 312 Q CB 1.262 30.018 28.738 0.030 0.000 1.459 312 Q HN 0.227 nan 8.270 nan 0.000 0.422 313 L N 0.270 121.514 121.223 0.036 0.000 2.283 313 L HA -0.040 4.271 4.340 -0.049 0.000 0.217 313 L C 0.407 177.283 176.870 0.011 0.000 1.104 313 L CA 2.049 56.904 54.840 0.026 0.000 0.772 313 L CB -0.474 41.600 42.059 0.025 0.000 0.899 313 L HN 0.663 nan 8.230 nan 0.000 0.439 314 L N -2.831 118.398 121.223 0.010 0.000 2.502 314 L HA 0.904 5.214 4.340 -0.049 0.000 0.253 314 L C 0.206 177.077 176.870 0.003 0.000 1.070 314 L CA -0.226 54.615 54.840 0.002 0.000 0.871 314 L CB 1.023 43.082 42.059 -0.001 0.000 1.487 314 L HN 0.101 nan 8.230 nan 0.000 0.408 315 G N -1.278 107.521 108.800 -0.002 0.000 2.280 315 G HA2 0.412 4.343 3.960 -0.049 0.000 0.277 315 G HA3 0.412 4.343 3.960 -0.049 0.000 0.277 315 G C -2.742 172.155 174.900 -0.005 0.000 1.288 315 G CA 0.194 45.293 45.100 -0.002 0.000 1.075 315 G HN 1.383 nan 8.290 nan 0.000 0.480 316 P HA 0.337 nan 4.420 nan 0.000 0.272 316 P C 0.991 178.285 177.300 -0.010 0.000 1.194 316 P CA 2.330 65.426 63.100 -0.006 0.000 0.777 316 P CB -0.575 31.122 31.700 -0.004 0.000 0.814 317 D N -0.548 119.845 120.400 -0.011 0.000 3.347 317 D HA -0.231 4.380 4.640 -0.049 0.000 0.234 317 D C 0.560 176.849 176.300 -0.018 0.000 1.753 317 D CA 1.416 55.407 54.000 -0.015 0.000 1.103 317 D CB -0.938 39.851 40.800 -0.018 0.000 0.762 317 D HN 0.577 nan 8.370 nan 0.000 0.910 318 E N 0.447 120.634 120.200 -0.023 0.000 3.136 318 E HA 0.251 4.572 4.350 -0.049 0.000 0.271 318 E C 0.235 176.818 176.600 -0.028 0.000 1.454 318 E CA 0.228 56.612 56.400 -0.026 0.000 1.194 318 E CB -0.255 29.427 29.700 -0.030 0.000 1.175 318 E HN 0.584 nan 8.360 nan 0.000 0.726 319 N N 0.548 119.227 118.700 -0.035 0.000 2.412 319 N HA 0.165 4.875 4.740 -0.049 0.000 0.279 319 N C -0.282 175.205 175.510 -0.038 0.000 1.287 319 N CA 0.027 53.056 53.050 -0.035 0.000 0.948 319 N CB 0.358 38.818 38.487 -0.046 0.000 1.255 319 N HN 0.420 nan 8.380 nan 0.000 0.485 320 A N 2.503 125.308 122.820 -0.026 0.000 2.688 320 A HA -0.196 4.095 4.320 -0.049 0.000 0.230 320 A C 0.859 178.414 177.584 -0.048 0.000 1.171 320 A CA 0.322 52.345 52.037 -0.025 0.000 0.913 320 A CB 0.202 19.201 19.000 -0.001 0.000 1.033 320 A HN 0.606 nan 8.150 nan 0.000 0.514 321 K N 0.336 120.694 120.400 -0.070 0.000 2.511 321 K HA 0.111 4.402 4.320 -0.049 0.000 0.280 321 K C 0.400 176.860 176.600 -0.233 0.000 1.008 321 K CA 1.248 57.430 56.287 -0.175 0.000 1.050 321 K CB -0.026 32.346 32.500 -0.215 0.000 0.889 321 K HN 0.935 nan 8.250 nan 0.000 0.484 322 T N 1.542 115.889 114.554 -0.344 0.000 2.887 322 T HA 0.566 4.887 4.350 -0.049 0.000 0.288 322 T C -0.746 173.695 174.700 -0.432 0.000 1.021 322 T CA -0.740 61.214 62.100 -0.243 0.000 1.000 322 T CB 0.754 69.585 68.868 -0.061 0.000 1.034 322 T HN 0.378 nan 8.240 nan 0.000 0.467 323 Y N 1.000 121.323 120.300 0.038 0.000 2.753 323 Y HA 0.807 5.325 4.550 -0.054 0.000 0.324 323 Y C -0.094 175.849 175.900 0.071 0.000 1.147 323 Y CA -2.099 56.026 58.100 0.041 0.000 1.173 323 Y CB 1.226 39.700 38.460 0.024 0.000 1.361 323 Y HN 0.657 nan 8.280 nan 0.000 0.545 324 I N 1.015 121.723 120.570 0.231 0.000 2.500 324 I HA 0.553 4.694 4.170 -0.049 0.000 0.286 324 I C -0.989 175.169 176.117 0.069 0.000 1.063 324 I CA -0.906 60.446 61.300 0.087 0.000 1.062 324 I CB 1.576 39.567 38.000 -0.016 0.000 1.223 324 I HN 0.746 nan 8.210 nan 0.000 0.435 325 A N 4.855 127.689 122.820 0.023 0.000 2.309 325 A HA 0.752 5.043 4.320 -0.049 0.000 0.290 325 A C -0.269 177.304 177.584 -0.019 0.000 1.206 325 A CA -0.056 51.990 52.037 0.015 0.000 0.850 325 A CB 0.761 19.756 19.000 -0.008 0.000 1.118 325 A HN 0.577 nan 8.150 nan 0.000 0.523 326 S N 0.484 116.205 115.700 0.035 0.000 2.599 326 S HA 0.459 4.899 4.470 -0.049 0.000 0.287 326 S C -0.530 174.070 174.600 -0.001 0.000 1.105 326 S CA -0.542 57.653 58.200 -0.009 0.000 0.899 326 S CB 1.539 64.733 63.200 -0.011 0.000 1.100 326 S HN 0.839 nan 8.310 nan 0.000 0.482 327 Q N 1.816 121.560 119.800 -0.093 0.000 2.314 327 Q HA 0.476 4.787 4.340 -0.049 0.000 0.257 327 Q C 0.404 176.267 176.000 -0.228 0.000 0.975 327 Q CA -0.600 55.144 55.803 -0.099 0.000 0.933 327 Q CB 0.457 29.136 28.738 -0.097 0.000 1.195 327 Q HN 0.817 nan 8.270 nan 0.000 0.426 328 G N 3.468 112.165 108.800 -0.172 0.000 2.115 328 G HA2 -0.146 3.784 3.960 -0.049 0.000 0.244 328 G HA3 -0.146 3.784 3.960 -0.049 0.000 0.244 328 G C 0.044 174.759 174.900 -0.308 0.000 1.105 328 G CA -0.495 44.440 45.100 -0.275 0.000 0.893 328 G HN 0.889 nan 8.290 nan 0.000 0.443 329 C N 3.100 122.109 119.300 -0.485 0.000 2.378 329 C HA 0.014 4.445 4.460 -0.049 0.000 0.395 329 C C 0.980 175.832 174.990 -0.230 0.000 1.476 329 C CA -0.228 58.535 59.018 -0.425 0.000 1.541 329 C CB -1.005 26.337 27.740 -0.664 0.000 2.524 329 C HN 0.490 nan 8.230 nan 0.000 0.595 330 L N 4.098 125.218 121.223 -0.171 0.000 2.325 330 L HA 0.202 4.513 4.340 -0.049 0.000 0.279 330 L C 1.293 178.115 176.870 -0.081 0.000 1.054 330 L CA 0.086 54.859 54.840 -0.111 0.000 0.804 330 L CB 1.158 43.164 42.059 -0.088 0.000 1.200 330 L HN 0.766 nan 8.230 nan 0.000 0.436 331 E N 3.050 123.215 120.200 -0.058 0.000 2.130 331 E HA -0.206 4.114 4.350 -0.049 0.000 0.196 331 E C 1.695 178.291 176.600 -0.006 0.000 0.998 331 E CA 2.005 58.388 56.400 -0.027 0.000 0.806 331 E CB 0.262 29.948 29.700 -0.023 0.000 0.738 331 E HN 0.731 nan 8.360 nan 0.000 0.459 332 A N -0.582 122.228 122.820 -0.016 0.000 2.239 332 A HA -0.013 4.277 4.320 -0.049 0.000 0.209 332 A C 1.656 179.247 177.584 0.011 0.000 1.171 332 A CA 1.518 53.555 52.037 -0.000 0.000 0.768 332 A CB -0.398 18.597 19.000 -0.008 0.000 0.790 332 A HN 0.319 nan 8.150 nan 0.000 0.478 333 T N -3.777 110.774 114.554 -0.006 0.000 3.516 333 T HA 0.263 4.583 4.350 -0.049 0.000 0.300 333 T C 0.822 175.514 174.700 -0.013 0.000 0.995 333 T CA 0.481 62.582 62.100 0.000 0.000 0.982 333 T CB -0.358 68.495 68.868 -0.025 0.000 1.199 333 T HN 0.617 nan 8.240 nan 0.000 0.481 334 V N -0.848 119.075 119.914 0.016 0.000 3.052 334 V HA 0.234 4.324 4.120 -0.049 0.000 0.254 334 V C 2.095 178.319 176.094 0.217 0.000 1.100 334 V CA 1.014 63.309 62.300 -0.009 0.000 1.112 334 V CB -0.750 31.082 31.823 0.015 0.000 0.738 334 V HN 0.341 nan 8.190 nan 0.000 0.469 335 N N 2.536 121.400 118.700 0.273 0.000 2.166 335 N HA -0.143 4.567 4.740 -0.049 0.000 0.186 335 N C 1.316 177.042 175.510 0.360 0.000 1.019 335 N CA 1.945 55.214 53.050 0.365 0.000 0.856 335 N CB -0.340 38.284 38.487 0.229 0.000 0.993 335 N HN 0.911 nan 8.380 nan 0.000 0.426 336 D N -1.302 119.241 120.400 0.238 0.000 2.350 336 D HA -0.052 4.558 4.640 -0.049 0.000 0.213 336 D C 1.583 177.991 176.300 0.180 0.000 1.031 336 D CA -0.157 53.968 54.000 0.207 0.000 0.861 336 D CB -0.637 40.232 40.800 0.115 0.000 0.926 336 D HN 0.295 nan 8.370 nan 0.000 0.520 337 F N 0.607 120.521 119.950 -0.060 0.000 2.084 337 F HA -0.015 4.483 4.527 -0.047 0.000 0.296 337 F C 1.555 177.290 175.800 -0.108 0.000 1.111 337 F CA 0.999 58.863 58.000 -0.226 0.000 1.224 337 F CB -0.745 37.944 39.000 -0.519 0.000 0.991 337 F HN -0.078 nan 8.300 nan 0.000 0.471 338 W N 0.717 122.386 121.300 0.615 0.000 2.359 338 W HA -0.213 4.420 4.660 -0.045 0.000 0.275 338 W C 2.568 179.244 176.519 0.262 0.000 1.217 338 W CA 1.068 58.676 57.345 0.439 0.000 1.196 338 W CB -0.436 29.309 29.460 0.475 0.000 1.129 338 W HN 0.213 nan 8.180 nan 0.000 0.566 339 Q N 1.033 121.126 119.800 0.488 0.000 2.079 339 Q HA -0.206 4.104 4.340 -0.049 0.000 0.200 339 Q C 2.103 178.251 176.000 0.247 0.000 0.974 339 Q CA 2.493 58.575 55.803 0.466 0.000 0.840 339 Q CB -0.738 28.197 28.738 0.328 0.000 0.898 339 Q HN 0.532 nan 8.270 nan 0.000 0.430 340 M N -2.004 117.627 119.600 0.052 0.000 2.236 340 M HA 0.234 4.684 4.480 -0.049 0.000 0.266 340 M C 1.993 178.211 176.300 -0.135 0.000 1.070 340 M CA 1.553 56.812 55.300 -0.067 0.000 1.137 340 M CB -0.306 32.180 32.600 -0.190 0.000 1.378 340 M HN 0.055 nan 8.290 nan 0.000 0.426 341 A N 1.264 123.921 122.820 -0.270 0.000 1.858 341 A HA -0.156 4.134 4.320 -0.049 0.000 0.216 341 A C 2.101 179.678 177.584 -0.011 0.000 1.190 341 A CA 1.525 53.411 52.037 -0.251 0.000 0.617 341 A CB -1.645 17.111 19.000 -0.407 0.000 0.827 341 A HN 0.888 nan 8.150 nan 0.000 0.443 342 W N 1.327 122.588 121.300 -0.065 0.000 2.309 342 W HA -0.310 4.319 4.660 -0.052 0.000 0.326 342 W C 2.574 179.050 176.519 -0.070 0.000 1.222 342 W CA 2.622 59.876 57.345 -0.153 0.000 1.237 342 W CB -0.828 28.262 29.460 -0.617 0.000 1.180 342 W HN 0.688 nan 8.180 nan 0.000 0.456 343 Q N -0.021 119.869 119.800 0.149 0.000 2.242 343 Q HA -0.263 4.047 4.340 -0.049 0.000 0.211 343 Q C 1.260 177.249 176.000 -0.017 0.000 0.992 343 Q CA 2.110 57.969 55.803 0.094 0.000 0.889 343 Q CB -0.687 28.154 28.738 0.172 0.000 0.913 343 Q HN 0.125 nan 8.270 nan 0.000 0.422 344 E N 0.620 120.797 120.200 -0.039 0.000 2.437 344 E HA -0.012 4.308 4.350 -0.049 0.000 0.189 344 E C 0.034 176.581 176.600 -0.088 0.000 1.054 344 E CA 0.207 56.591 56.400 -0.026 0.000 0.874 344 E CB -0.199 29.506 29.700 0.009 0.000 1.011 344 E HN 0.517 nan 8.360 nan 0.000 0.474 345 N N 0.776 119.366 118.700 -0.183 0.000 2.661 345 N HA -0.200 4.511 4.740 -0.049 0.000 0.249 345 N C -0.919 174.517 175.510 -0.124 0.000 1.142 345 N CA 0.708 53.625 53.050 -0.221 0.000 0.727 345 N CB -1.373 37.011 38.487 -0.171 0.000 1.099 345 N HN -0.082 nan 8.380 nan 0.000 0.558 346 S N -0.112 115.535 115.700 -0.087 0.000 2.563 346 S HA 0.137 4.577 4.470 -0.049 0.000 0.284 346 S C 1.411 176.020 174.600 0.015 0.000 1.331 346 S CA 0.043 58.227 58.200 -0.027 0.000 1.047 346 S CB 0.808 63.988 63.200 -0.032 0.000 0.859 346 S HN 0.327 nan 8.310 nan 0.000 0.514 347 R N 0.669 121.211 120.500 0.070 0.000 2.517 347 R HA 0.271 4.581 4.340 -0.049 0.000 0.265 347 R C -0.667 175.785 176.300 0.254 0.000 0.921 347 R CA 0.114 56.300 56.100 0.143 0.000 1.054 347 R CB 0.353 30.728 30.300 0.126 0.000 1.340 347 R HN 0.397 nan 8.270 nan 0.000 0.551 348 V N 2.182 122.225 119.914 0.214 0.000 2.735 348 V HA 0.536 4.627 4.120 -0.049 0.000 0.310 348 V C -0.727 175.529 176.094 0.272 0.000 1.061 348 V CA -0.733 61.739 62.300 0.288 0.000 0.913 348 V CB 2.924 34.857 31.823 0.184 0.000 1.005 348 V HN 0.017 nan 8.190 nan 0.000 0.428 349 I N 4.416 125.206 120.570 0.366 0.000 2.569 349 I HA 0.527 4.668 4.170 -0.049 0.000 0.290 349 I C -1.094 175.213 176.117 0.317 0.000 1.088 349 I CA -0.840 60.677 61.300 0.362 0.000 1.047 349 I CB 2.423 40.732 38.000 0.515 0.000 1.237 349 I HN 0.252 nan 8.210 nan 0.000 0.421 350 V N 6.472 126.528 119.914 0.236 0.000 2.409 350 V HA 0.465 4.555 4.120 -0.049 0.000 0.291 350 V C -0.249 175.840 176.094 -0.008 0.000 1.020 350 V CA -0.545 61.863 62.300 0.181 0.000 0.848 350 V CB 1.523 33.464 31.823 0.197 0.000 0.990 350 V HN 0.763 nan 8.190 nan 0.000 0.430 351 M N 4.324 123.841 119.600 -0.138 0.000 2.046 351 M HA 0.423 4.873 4.480 -0.049 0.000 0.309 351 M C 0.016 176.221 176.300 -0.159 0.000 0.935 351 M CA 0.029 55.095 55.300 -0.390 0.000 0.915 351 M CB 1.544 34.075 32.600 -0.115 0.000 1.474 351 M HN 0.486 nan 8.290 nan 0.000 0.415 352 T N 1.888 116.342 114.554 -0.166 0.000 3.312 352 T HA 0.190 4.511 4.350 -0.049 0.000 0.251 352 T C 0.025 174.665 174.700 -0.099 0.000 1.012 352 T CA 0.199 62.242 62.100 -0.095 0.000 0.925 352 T CB -1.136 67.630 68.868 -0.169 0.000 1.049 352 T HN 0.788 nan 8.240 nan 0.000 0.583 353 T N -0.325 114.215 114.554 -0.023 0.000 2.993 353 T HA 0.486 4.806 4.350 -0.049 0.000 0.312 353 T C -0.661 174.100 174.700 0.103 0.000 1.115 353 T CA -1.381 60.732 62.100 0.021 0.000 1.027 353 T CB 1.708 70.599 68.868 0.038 0.000 1.116 353 T HN 0.232 nan 8.240 nan 0.000 0.464 354 R N 2.708 123.263 120.500 0.091 0.000 2.347 354 R HA 0.226 4.537 4.340 -0.049 0.000 0.304 354 R C 1.316 177.701 176.300 0.141 0.000 1.072 354 R CA -0.676 55.500 56.100 0.127 0.000 0.980 354 R CB 0.828 31.183 30.300 0.091 0.000 0.986 354 R HN 0.827 nan 8.270 nan 0.000 0.448 355 E N 1.310 121.628 120.200 0.196 0.000 2.257 355 E HA -0.263 4.057 4.350 -0.049 0.000 0.229 355 E C 0.367 177.023 176.600 0.093 0.000 1.089 355 E CA 1.589 58.081 56.400 0.154 0.000 0.947 355 E CB -0.505 29.271 29.700 0.126 0.000 0.808 355 E HN 0.381 nan 8.360 nan 0.000 0.471 356 V N 1.519 121.480 119.914 0.078 0.000 2.656 356 V HA 0.302 4.393 4.120 -0.049 0.000 0.307 356 V C -0.524 175.599 176.094 0.050 0.000 1.051 356 V CA -0.735 61.597 62.300 0.054 0.000 0.893 356 V CB 1.964 33.810 31.823 0.039 0.000 0.999 356 V HN 0.127 nan 8.190 nan 0.000 0.426 357 E N 4.159 124.383 120.200 0.040 0.000 2.263 357 E HA 0.461 4.782 4.350 -0.049 0.000 0.268 357 E C -1.143 175.468 176.600 0.018 0.000 0.884 357 E CA -0.966 55.453 56.400 0.033 0.000 0.766 357 E CB 1.920 31.644 29.700 0.040 0.000 1.196 357 E HN 0.583 nan 8.360 nan 0.000 0.416 358 K N 1.310 121.711 120.400 0.002 0.000 3.244 358 K HA -0.263 4.027 4.320 -0.049 0.000 0.270 358 K C 0.767 177.368 176.600 0.002 0.000 1.016 358 K CA 0.775 57.055 56.287 -0.012 0.000 0.754 358 K CB -2.096 30.390 32.500 -0.023 0.000 1.326 358 K HN 1.174 nan 8.250 nan 0.000 0.465 359 G N 0.009 108.813 108.800 0.007 0.000 2.366 359 G HA2 -0.428 3.503 3.960 -0.049 0.000 0.263 359 G HA3 -0.428 3.503 3.960 -0.049 0.000 0.263 359 G C 0.262 175.171 174.900 0.015 0.000 0.986 359 G CA 1.218 46.324 45.100 0.010 0.000 0.632 359 G HN 0.499 nan 8.290 nan 0.000 0.555 360 R N 1.365 121.877 120.500 0.020 0.000 2.210 360 R HA 0.369 4.680 4.340 -0.049 0.000 0.338 360 R C 0.119 176.440 176.300 0.035 0.000 1.062 360 R CA -0.632 55.486 56.100 0.030 0.000 0.902 360 R CB 0.319 30.643 30.300 0.039 0.000 1.050 360 R HN 0.327 nan 8.270 nan 0.000 0.461 361 N N 2.128 120.844 118.700 0.028 0.000 2.283 361 N HA -0.059 4.651 4.740 -0.049 0.000 0.236 361 N C 1.055 176.590 175.510 0.042 0.000 1.252 361 N CA 0.608 53.673 53.050 0.025 0.000 0.856 361 N CB 0.403 38.892 38.487 0.004 0.000 1.099 361 N HN 0.715 nan 8.380 nan 0.000 0.444 362 K N -0.417 120.013 120.400 0.049 0.000 2.494 362 K HA 0.293 4.583 4.320 -0.049 0.000 0.201 362 K C 0.613 177.254 176.600 0.069 0.000 1.338 362 K CA 0.785 57.114 56.287 0.069 0.000 0.935 362 K CB -0.036 32.510 32.500 0.076 0.000 1.514 362 K HN 0.717 nan 8.250 nan 0.000 0.490 363 C N -0.744 118.604 119.300 0.080 0.000 3.171 363 C HA 0.816 5.246 4.460 -0.049 0.000 0.308 363 C C -1.208 173.796 174.990 0.024 0.000 1.334 363 C CA -0.524 58.535 59.018 0.068 0.000 1.473 363 C CB 1.478 29.353 27.740 0.226 0.000 1.866 363 C HN 0.472 nan 8.230 nan 0.000 0.465 364 V N 4.413 124.300 119.914 -0.044 0.000 2.459 364 V HA 0.531 4.622 4.120 -0.049 0.000 0.295 364 V C -2.117 173.897 176.094 -0.134 0.000 1.029 364 V CA -1.722 60.525 62.300 -0.088 0.000 0.874 364 V CB 2.190 33.955 31.823 -0.097 0.000 0.985 364 V HN 0.897 nan 8.190 nan 0.000 0.438 365 P HA 0.023 nan 4.420 nan 0.000 0.264 365 P C -1.118 175.907 177.300 -0.459 0.000 1.179 365 P CA 0.602 63.163 63.100 -0.897 0.000 0.763 365 P CB -0.016 31.118 31.700 -0.943 0.000 0.806 366 Y N 0.405 120.228 120.300 -0.795 0.000 2.734 366 Y HA 0.517 5.040 4.550 -0.045 0.000 0.251 366 Y C -1.305 174.535 175.900 -0.100 0.000 1.049 366 Y CA -1.556 56.260 58.100 -0.473 0.000 1.103 366 Y CB -0.867 37.211 38.460 -0.636 0.000 1.201 366 Y HN 0.348 nan 8.280 nan 0.000 0.618 367 W N -0.480 120.733 121.300 -0.146 0.000 3.107 367 W HA 0.930 5.559 4.660 -0.052 0.000 0.331 367 W C -3.347 173.219 176.519 0.079 0.000 1.204 367 W CA -2.869 54.438 57.345 -0.064 0.000 1.184 367 W CB 0.682 29.967 29.460 -0.292 0.000 1.421 367 W HN -0.158 nan 8.180 nan 0.000 0.544 368 P HA 0.269 nan 4.420 nan 0.000 0.278 368 P C -0.445 177.027 177.300 0.287 0.000 1.266 368 P CA -0.432 62.809 63.100 0.235 0.000 0.807 368 P CB 0.997 32.781 31.700 0.141 0.000 1.094 369 E N -0.100 120.207 120.200 0.179 0.000 2.392 369 E HA 0.154 4.475 4.350 -0.049 0.000 0.256 369 E C -0.499 176.169 176.600 0.112 0.000 1.145 369 E CA -0.469 56.031 56.400 0.165 0.000 0.929 369 E CB 0.130 29.892 29.700 0.103 0.000 0.998 369 E HN 0.139 nan 8.360 nan 0.000 0.442 370 V N 1.876 121.841 119.914 0.085 0.000 2.720 370 V HA 0.184 4.275 4.120 -0.049 0.000 0.307 370 V C 1.699 177.812 176.094 0.031 0.000 1.071 370 V CA 0.870 63.198 62.300 0.046 0.000 1.199 370 V CB -0.190 31.651 31.823 0.030 0.000 0.900 370 V HN 0.912 nan 8.190 nan 0.000 0.494 371 G N 2.669 111.480 108.800 0.018 0.000 2.228 371 G HA2 -0.322 3.608 3.960 -0.049 0.000 0.270 371 G HA3 -0.322 3.608 3.960 -0.049 0.000 0.270 371 G C -0.054 174.852 174.900 0.010 0.000 0.976 371 G CA 0.862 45.968 45.100 0.009 0.000 0.636 371 G HN 0.635 nan 8.290 nan 0.000 0.542 372 M N -0.017 119.596 119.600 0.022 0.000 2.573 372 M HA 0.661 5.112 4.480 -0.049 0.000 0.309 372 M C 0.177 176.488 176.300 0.018 0.000 1.202 372 M CA -0.515 54.796 55.300 0.018 0.000 0.975 372 M CB 1.759 34.374 32.600 0.026 0.000 1.600 372 M HN 0.312 nan 8.290 nan 0.000 0.479 373 Q N 1.752 121.551 119.800 -0.001 0.000 2.399 373 Q HA 0.779 5.090 4.340 -0.049 0.000 0.276 373 Q C -1.473 174.502 176.000 -0.040 0.000 1.098 373 Q CA -0.850 54.944 55.803 -0.015 0.000 0.827 373 Q CB 2.276 30.995 28.738 -0.031 0.000 1.386 373 Q HN 0.739 nan 8.270 nan 0.000 0.443 374 R N 0.598 121.057 120.500 -0.069 0.000 2.644 374 R HA 0.636 4.946 4.340 -0.049 0.000 0.257 374 R C -2.194 173.953 176.300 -0.255 0.000 1.082 374 R CA -0.215 55.774 56.100 -0.184 0.000 0.927 374 R CB 1.961 32.141 30.300 -0.201 0.000 1.258 374 R HN 0.707 nan 8.270 nan 0.000 0.459 375 A N 2.909 125.510 122.820 -0.366 0.000 2.342 375 A HA 0.595 4.885 4.320 -0.049 0.000 0.323 375 A C -1.662 175.637 177.584 -0.475 0.000 1.125 375 A CA -0.444 51.417 52.037 -0.294 0.000 0.785 375 A CB 0.716 19.604 19.000 -0.186 0.000 1.221 375 A HN 0.627 nan 8.150 nan 0.000 0.463 376 Y N 2.374 122.619 120.300 -0.092 0.000 2.960 376 Y HA 0.503 5.024 4.550 -0.048 0.000 0.343 376 Y C 1.224 177.142 175.900 0.030 0.000 1.106 376 Y CA 0.615 58.730 58.100 0.024 0.000 1.221 376 Y CB 0.679 39.238 38.460 0.166 0.000 1.232 376 Y HN 1.406 nan 8.280 nan 0.000 0.577 377 G N 2.378 111.184 108.800 0.011 0.000 2.513 377 G HA2 -0.215 3.715 3.960 -0.049 0.000 0.227 377 G HA3 -0.215 3.715 3.960 -0.049 0.000 0.227 377 G C -2.280 172.482 174.900 -0.231 0.000 1.176 377 G CA -0.576 44.472 45.100 -0.086 0.000 0.967 377 G HN 0.321 nan 8.290 nan 0.000 0.587 378 P HA 0.448 nan 4.420 nan 0.000 0.236 378 P C -1.216 175.610 177.300 -0.789 0.000 1.709 378 P CA 0.234 62.970 63.100 -0.605 0.000 0.942 378 P CB -0.410 30.884 31.700 -0.676 0.000 1.615 379 Y N -1.125 119.062 120.300 -0.187 0.000 2.441 379 Y HA 0.432 4.951 4.550 -0.051 0.000 0.334 379 Y C 0.116 175.887 175.900 -0.215 0.000 1.061 379 Y CA -1.660 56.276 58.100 -0.273 0.000 1.032 379 Y CB 1.687 40.006 38.460 -0.235 0.000 1.266 379 Y HN -0.189 nan 8.280 nan 0.000 0.441 380 S N 3.011 118.671 115.700 -0.066 0.000 2.669 380 S HA 0.635 5.075 4.470 -0.049 0.000 0.315 380 S C -1.350 173.184 174.600 -0.110 0.000 1.106 380 S CA -0.542 57.600 58.200 -0.096 0.000 1.107 380 S CB 0.362 63.508 63.200 -0.089 0.000 0.990 380 S HN 0.728 nan 8.310 nan 0.000 0.471 381 V N 4.635 124.466 119.914 -0.139 0.000 2.483 381 V HA 0.894 4.984 4.120 -0.049 0.000 0.295 381 V C -0.113 175.951 176.094 -0.050 0.000 1.035 381 V CA 0.054 62.260 62.300 -0.156 0.000 0.896 381 V CB 1.489 33.061 31.823 -0.417 0.000 0.986 381 V HN 0.993 nan 8.190 nan 0.000 0.447 382 T N 3.001 117.534 114.554 -0.036 0.000 2.797 382 T HA 0.384 4.704 4.350 -0.049 0.000 0.279 382 T C -0.157 174.541 174.700 -0.003 0.000 0.991 382 T CA -0.617 61.477 62.100 -0.009 0.000 0.979 382 T CB 1.095 69.952 68.868 -0.017 0.000 0.943 382 T HN 0.870 nan 8.240 nan 0.000 0.444 383 N N 3.591 122.306 118.700 0.026 0.000 2.739 383 N HA 0.093 4.804 4.740 -0.049 0.000 0.266 383 N C 1.116 176.621 175.510 -0.009 0.000 1.168 383 N CA -0.636 52.422 53.050 0.014 0.000 1.055 383 N CB -0.885 37.639 38.487 0.062 0.000 1.393 383 N HN 0.714 nan 8.380 nan 0.000 0.514 384 C N 1.768 121.046 119.300 -0.037 0.000 2.400 384 C HA 0.140 4.570 4.460 -0.049 0.000 0.291 384 C C 1.280 176.265 174.990 -0.008 0.000 1.372 384 C CA 0.799 59.800 59.018 -0.029 0.000 1.800 384 C CB -1.772 25.936 27.740 -0.054 0.000 1.869 384 C HN 0.832 nan 8.230 nan 0.000 0.533 385 G N 0.155 108.960 108.800 0.008 0.000 2.350 385 G HA2 0.209 4.139 3.960 -0.049 0.000 0.274 385 G HA3 0.209 4.139 3.960 -0.049 0.000 0.274 385 G C -1.089 173.881 174.900 0.117 0.000 1.621 385 G CA -0.878 44.235 45.100 0.022 0.000 0.935 385 G HN 0.315 nan 8.290 nan 0.000 0.694 386 E N 0.474 120.725 120.200 0.085 0.000 2.392 386 E HA 0.570 4.890 4.350 -0.049 0.000 0.256 386 E C -0.392 176.351 176.600 0.240 0.000 1.145 386 E CA -0.121 56.396 56.400 0.194 0.000 0.929 386 E CB 0.535 30.262 29.700 0.044 0.000 0.998 386 E HN 0.577 nan 8.360 nan 0.000 0.442 387 H N 0.851 119.904 119.070 -0.029 0.000 2.917 387 H HA 0.201 4.728 4.556 -0.048 0.000 0.279 387 H C -1.427 173.828 175.328 -0.122 0.000 1.211 387 H CA -1.084 54.947 56.048 -0.029 0.000 1.534 387 H CB 0.139 29.933 29.762 0.054 0.000 1.581 387 H HN 0.308 nan 8.280 nan 0.000 0.510 388 D N 3.009 123.382 120.400 -0.044 0.000 2.479 388 D HA 0.169 4.779 4.640 -0.049 0.000 0.218 388 D C 0.081 176.239 176.300 -0.236 0.000 1.131 388 D CA -0.499 53.411 54.000 -0.150 0.000 0.916 388 D CB 0.805 41.553 40.800 -0.087 0.000 1.022 388 D HN 0.289 nan 8.370 nan 0.000 0.515 389 T N 0.477 114.737 114.554 -0.490 0.000 2.788 389 T HA 0.138 4.459 4.350 -0.049 0.000 0.280 389 T C 1.825 176.368 174.700 -0.261 0.000 0.984 389 T CA -0.518 61.329 62.100 -0.422 0.000 0.972 389 T CB 0.907 69.358 68.868 -0.695 0.000 1.039 389 T HN 0.256 nan 8.240 nan 0.000 0.530 390 T N 1.359 115.839 114.554 -0.123 0.000 2.544 390 T HA -0.176 4.144 4.350 -0.049 0.000 0.264 390 T C 1.682 176.324 174.700 -0.096 0.000 1.096 390 T CA 1.632 63.691 62.100 -0.069 0.000 1.181 390 T CB -0.481 68.380 68.868 -0.010 0.000 0.864 390 T HN 0.622 nan 8.240 nan 0.000 0.415 391 E N 0.700 120.868 120.200 -0.053 0.000 2.478 391 E HA 0.108 4.429 4.350 -0.049 0.000 0.198 391 E C 0.035 176.457 176.600 -0.298 0.000 1.046 391 E CA 0.333 56.602 56.400 -0.219 0.000 0.870 391 E CB -0.097 29.538 29.700 -0.108 0.000 0.818 391 E HN 0.809 nan 8.360 nan 0.000 0.527 392 Y N -2.643 117.522 120.300 -0.225 0.000 2.764 392 Y HA 0.547 5.068 4.550 -0.048 0.000 0.331 392 Y C -1.408 174.471 175.900 -0.034 0.000 1.280 392 Y CA -1.927 56.084 58.100 -0.147 0.000 1.065 392 Y CB 0.885 39.365 38.460 0.033 0.000 1.319 392 Y HN -0.286 nan 8.280 nan 0.000 0.453 393 K N 1.974 122.441 120.400 0.111 0.000 2.541 393 K HA 0.552 4.843 4.320 -0.049 0.000 0.250 393 K C -2.319 174.334 176.600 0.088 0.000 0.950 393 K CA -0.702 55.586 56.287 0.002 0.000 0.805 393 K CB 1.793 34.267 32.500 -0.043 0.000 1.166 393 K HN 0.936 nan 8.250 nan 0.000 0.430 394 L N 5.659 126.920 121.223 0.062 0.000 2.272 394 L HA 0.448 4.759 4.340 -0.049 0.000 0.284 394 L C -0.664 176.133 176.870 -0.122 0.000 1.045 394 L CA -0.646 54.148 54.840 -0.075 0.000 0.842 394 L CB 0.479 42.462 42.059 -0.125 0.000 1.224 394 L HN 0.757 nan 8.230 nan 0.000 0.430 395 R N 1.865 122.278 120.500 -0.146 0.000 2.528 395 R HA 0.409 4.719 4.340 -0.049 0.000 0.271 395 R C -0.283 175.875 176.300 -0.237 0.000 1.056 395 R CA -0.100 55.910 56.100 -0.149 0.000 1.117 395 R CB 1.236 31.395 30.300 -0.236 0.000 1.085 395 R HN 0.425 nan 8.270 nan 0.000 0.530 396 T N 3.434 117.846 114.554 -0.236 0.000 3.317 396 T HA 0.241 4.562 4.350 -0.049 0.000 0.361 396 T C -0.569 173.962 174.700 -0.281 0.000 1.499 396 T CA -0.654 61.175 62.100 -0.453 0.000 1.529 396 T CB 0.097 68.670 68.868 -0.492 0.000 0.997 396 T HN 0.050 nan 8.240 nan 0.000 0.624 397 L N 1.782 122.892 121.223 -0.189 0.000 2.476 397 L HA 0.365 4.675 4.340 -0.049 0.000 0.264 397 L C 0.822 177.633 176.870 -0.098 0.000 1.224 397 L CA 0.361 55.161 54.840 -0.066 0.000 0.821 397 L CB -0.314 41.799 42.059 0.091 0.000 1.101 397 L HN 0.547 nan 8.230 nan 0.000 0.488 398 Q N 0.715 120.484 119.800 -0.051 0.000 2.786 398 Q HA 0.363 4.674 4.340 -0.049 0.000 0.240 398 Q C -1.099 174.905 176.000 0.006 0.000 0.928 398 Q CA -0.355 55.433 55.803 -0.025 0.000 0.721 398 Q CB 2.098 30.817 28.738 -0.031 0.000 1.318 398 Q HN 0.347 nan 8.270 nan 0.000 0.474 399 V N 0.915 120.870 119.914 0.067 0.000 3.003 399 V HA 0.386 4.477 4.120 -0.049 0.000 0.305 399 V C 0.280 176.476 176.094 0.169 0.000 1.078 399 V CA -0.042 62.301 62.300 0.072 0.000 1.083 399 V CB 1.754 33.675 31.823 0.164 0.000 1.039 399 V HN 0.573 nan 8.190 nan 0.000 0.481 400 S N 3.039 118.747 115.700 0.012 0.000 2.619 400 S HA 0.563 5.003 4.470 -0.049 0.000 0.280 400 S C -2.602 171.824 174.600 -0.290 0.000 1.150 400 S CA -1.117 57.069 58.200 -0.025 0.000 0.978 400 S CB 1.906 65.100 63.200 -0.009 0.000 1.041 400 S HN 0.596 nan 8.310 nan 0.000 0.485 406 D N 0.829 121.246 120.400 0.028 0.000 2.999 406 D HA -0.033 4.577 4.640 -0.049 0.000 0.276 406 D C 0.271 176.614 176.300 0.072 0.000 1.481 406 D CA 0.719 54.743 54.000 0.040 0.000 1.095 406 D CB 0.177 40.993 40.800 0.027 0.000 1.165 406 D HN 0.224 nan 8.370 nan 0.000 0.599 407 L N 5.695 126.988 121.223 0.116 0.000 2.556 407 L HA 0.283 4.593 4.340 -0.049 0.000 0.243 407 L C -0.192 176.802 176.870 0.206 0.000 1.331 407 L CA -0.750 54.186 54.840 0.160 0.000 0.927 407 L CB 0.672 42.858 42.059 0.213 0.000 1.219 407 L HN 0.237 nan 8.230 nan 0.000 0.490 408 I N 1.842 122.495 120.570 0.138 0.000 2.978 408 I HA -0.138 4.003 4.170 -0.049 0.000 0.293 408 I C 0.855 177.052 176.117 0.133 0.000 1.218 408 I CA 1.101 62.479 61.300 0.129 0.000 1.393 408 I CB -0.162 37.882 38.000 0.072 0.000 1.394 408 I HN 0.393 nan 8.210 nan 0.000 0.541 409 R N 6.023 126.630 120.500 0.178 0.000 2.294 409 R HA 0.348 4.659 4.340 -0.049 0.000 0.319 409 R C -0.338 176.012 176.300 0.083 0.000 0.984 409 R CA -0.682 55.475 56.100 0.094 0.000 0.861 409 R CB 0.795 31.096 30.300 0.002 0.000 1.104 409 R HN 0.592 nan 8.270 nan 0.000 0.451 410 E N 4.408 124.638 120.200 0.051 0.000 2.146 410 E HA 0.258 4.578 4.350 -0.049 0.000 0.282 410 E C -0.953 175.642 176.600 -0.008 0.000 0.989 410 E CA -0.491 55.895 56.400 -0.023 0.000 0.799 410 E CB 0.845 30.524 29.700 -0.034 0.000 1.088 410 E HN 0.449 nan 8.360 nan 0.000 0.397 411 I N 3.735 124.263 120.570 -0.071 0.000 2.603 411 I HA 0.369 4.509 4.170 -0.049 0.000 0.300 411 I C -1.097 174.924 176.117 -0.160 0.000 1.017 411 I CA -0.661 60.679 61.300 0.066 0.000 1.098 411 I CB 1.353 39.506 38.000 0.255 0.000 1.279 411 I HN 0.517 nan 8.210 nan 0.000 0.437 412 W N 3.844 125.205 121.300 0.102 0.000 2.318 412 W HA 0.358 4.987 4.660 -0.051 0.000 0.315 412 W C -0.222 176.300 176.519 0.005 0.000 1.033 412 W CA -0.532 56.791 57.345 -0.036 0.000 1.275 412 W CB 0.537 29.934 29.460 -0.106 0.000 1.250 412 W HN 0.366 nan 8.180 nan 0.000 0.421 413 H N 3.140 122.193 119.070 -0.027 0.000 2.908 413 H HA 0.257 4.782 4.556 -0.051 0.000 0.269 413 H C -1.009 174.286 175.328 -0.055 0.000 1.303 413 H CA -0.674 55.369 56.048 -0.008 0.000 1.341 413 H CB -0.200 29.480 29.762 -0.137 0.000 1.519 413 H HN 0.329 nan 8.280 nan 0.000 0.505 414 Y N 3.051 123.323 120.300 -0.047 0.000 2.393 414 Y HA 0.131 4.651 4.550 -0.050 0.000 0.338 414 Y C 0.580 176.390 175.900 -0.150 0.000 1.029 414 Y CA -0.136 57.994 58.100 0.049 0.000 1.239 414 Y CB 0.790 39.360 38.460 0.183 0.000 1.170 414 Y HN 0.591 nan 8.280 nan 0.000 0.515 415 Q N 3.723 123.519 119.800 -0.007 0.000 2.330 415 Q HA 0.314 4.625 4.340 -0.049 0.000 0.269 415 Q C -2.027 173.994 176.000 0.035 0.000 1.022 415 Q CA -0.962 54.785 55.803 -0.093 0.000 0.796 415 Q CB 1.189 29.832 28.738 -0.159 0.000 1.271 415 Q HN 0.748 nan 8.270 nan 0.000 0.450 416 Y N 5.146 125.352 120.300 -0.157 0.000 2.341 416 Y HA 0.168 4.689 4.550 -0.048 0.000 0.340 416 Y C 0.240 176.091 175.900 -0.082 0.000 0.997 416 Y CA -0.413 57.547 58.100 -0.233 0.000 1.149 416 Y CB 0.980 39.147 38.460 -0.488 0.000 1.171 416 Y HN 0.694 nan 8.280 nan 0.000 0.494 417 L N 2.150 123.246 121.223 -0.211 0.000 2.638 417 L HA 0.168 4.478 4.340 -0.049 0.000 0.232 417 L C 1.430 178.286 176.870 -0.022 0.000 1.099 417 L CA 0.705 55.508 54.840 -0.062 0.000 0.883 417 L CB -1.398 40.630 42.059 -0.052 0.000 1.136 417 L HN 0.641 nan 8.230 nan 0.000 0.492 418 S N -2.321 113.315 115.700 -0.108 0.000 2.528 418 S HA -0.019 4.422 4.470 -0.049 0.000 0.219 418 S C 0.416 175.195 174.600 0.298 0.000 0.985 418 S CA -0.314 57.920 58.200 0.056 0.000 0.914 418 S CB -0.312 62.872 63.200 -0.027 0.000 0.776 418 S HN 0.483 nan 8.310 nan 0.000 0.526 419 W N 4.807 126.236 121.300 0.214 0.000 2.295 419 W HA 0.564 5.195 4.660 -0.049 0.000 0.333 419 W C -3.337 173.197 176.519 0.025 0.000 0.990 419 W CA -3.596 53.798 57.345 0.083 0.000 1.453 419 W CB 0.380 29.830 29.460 -0.017 0.000 1.263 419 W HN -0.000 nan 8.180 nan 0.000 0.380 420 P HA -0.026 nan 4.420 nan 0.000 0.271 420 P C 0.767 178.027 177.300 -0.067 0.000 1.226 420 P CA 0.344 63.514 63.100 0.117 0.000 0.765 420 P CB 1.088 32.984 31.700 0.327 0.000 0.835 421 D N 2.072 122.412 120.400 -0.101 0.000 2.271 421 D HA -0.230 4.380 4.640 -0.049 0.000 0.207 421 D C 1.221 177.494 176.300 -0.045 0.000 0.983 421 D CA 1.195 55.103 54.000 -0.153 0.000 0.878 421 D CB -0.254 40.494 40.800 -0.086 0.000 0.920 421 D HN 0.535 nan 8.370 nan 0.000 0.479 422 H N -1.180 117.871 119.070 -0.033 0.000 2.547 422 H HA 0.375 4.901 4.556 -0.049 0.000 0.274 422 H C 0.177 175.526 175.328 0.035 0.000 1.024 422 H CA 0.878 56.927 56.048 0.001 0.000 1.155 422 H CB -0.354 29.413 29.762 0.009 0.000 1.344 422 H HN 0.083 nan 8.280 nan 0.000 0.598 423 G N 0.341 108.926 108.800 -0.358 0.000 2.238 423 G HA2 0.122 4.052 3.960 -0.049 0.000 0.276 423 G HA3 0.122 4.052 3.960 -0.049 0.000 0.276 423 G C -1.111 173.798 174.900 0.016 0.000 1.744 423 G CA -0.389 44.547 45.100 -0.273 0.000 0.912 423 G HN 0.211 nan 8.290 nan 0.000 0.744 424 V N 2.685 122.656 119.914 0.095 0.000 3.209 424 V HA 0.146 4.236 4.120 -0.049 0.000 0.305 424 V C -1.122 174.701 176.094 -0.452 0.000 1.127 424 V CA 0.011 62.189 62.300 -0.204 0.000 1.235 424 V CB 0.886 32.425 31.823 -0.473 0.000 0.987 424 V HN 0.699 nan 8.190 nan 0.000 0.499 425 P HA 0.164 nan 4.420 nan 0.000 0.271 425 P C 0.145 177.355 177.300 -0.150 0.000 1.233 425 P CA -0.142 62.723 63.100 -0.393 0.000 0.789 425 P CB 0.437 31.888 31.700 -0.414 0.000 0.951 426 S N -0.001 115.688 115.700 -0.018 0.000 2.211 426 S HA -0.024 4.416 4.470 -0.049 0.000 0.158 426 S C 0.694 175.339 174.600 0.075 0.000 1.361 426 S CA 0.282 58.501 58.200 0.032 0.000 2.285 426 S CB -0.595 62.626 63.200 0.035 0.000 0.432 426 S HN 0.474 nan 8.310 nan 0.000 0.351 427 E N 3.300 123.536 120.200 0.059 0.000 2.201 427 E HA 0.313 4.634 4.350 -0.049 0.000 0.272 427 E C -2.243 174.392 176.600 0.058 0.000 1.228 427 E CA -1.858 54.573 56.400 0.052 0.000 1.305 427 E CB -0.168 29.552 29.700 0.033 0.000 1.381 427 E HN 0.326 nan 8.360 nan 0.000 0.475 428 P HA 0.512 nan 4.420 nan 0.000 0.284 428 P C 0.273 177.605 177.300 0.054 0.000 1.287 428 P CA -0.584 62.574 63.100 0.096 0.000 0.824 428 P CB 1.706 33.490 31.700 0.140 0.000 1.180 429 G N -1.875 106.970 108.800 0.076 0.000 4.731 429 G HA2 0.226 4.157 3.960 -0.049 0.000 0.224 429 G HA3 0.226 4.157 3.960 -0.049 0.000 0.224 429 G C 0.752 175.722 174.900 0.117 0.000 0.955 429 G CA 0.346 45.480 45.100 0.057 0.000 0.809 429 G HN 0.691 nan 8.290 nan 0.000 0.307 430 G N 0.367 109.275 108.800 0.179 0.000 2.777 430 G HA2 0.212 4.142 3.960 -0.049 0.000 0.211 430 G HA3 0.212 4.142 3.960 -0.049 0.000 0.211 430 G C 1.521 176.662 174.900 0.402 0.000 1.149 430 G CA 1.489 46.761 45.100 0.287 0.000 0.785 430 G HN 0.977 nan 8.290 nan 0.000 0.536 431 V N -1.333 118.718 119.914 0.230 0.000 3.590 431 V HA 0.369 4.459 4.120 -0.049 0.000 0.265 431 V C 2.051 178.251 176.094 0.177 0.000 1.239 431 V CA 0.562 62.958 62.300 0.160 0.000 1.117 431 V CB -0.016 31.726 31.823 -0.135 0.000 0.818 431 V HN 0.249 nan 8.190 nan 0.000 0.451 432 L N -0.027 121.248 121.223 0.088 0.000 2.221 432 L HA 0.151 4.461 4.340 -0.049 0.000 0.202 432 L C 2.678 179.564 176.870 0.025 0.000 1.074 432 L CA 1.383 56.221 54.840 -0.003 0.000 0.795 432 L CB -0.233 41.830 42.059 0.007 0.000 0.960 432 L HN 0.378 nan 8.230 nan 0.000 0.458 433 S N -0.427 115.336 115.700 0.105 0.000 2.489 433 S HA -0.126 4.315 4.470 -0.049 0.000 0.228 433 S C 1.761 176.422 174.600 0.100 0.000 0.995 433 S CA 0.587 58.851 58.200 0.107 0.000 0.934 433 S CB -0.114 63.180 63.200 0.156 0.000 0.771 433 S HN 0.448 nan 8.310 nan 0.000 0.522 434 F N 1.023 120.958 119.950 -0.026 0.000 2.387 434 F HA 0.346 4.842 4.527 -0.051 0.000 0.294 434 F C 1.438 177.067 175.800 -0.285 0.000 1.093 434 F CA 0.614 58.512 58.000 -0.171 0.000 1.420 434 F CB -0.247 38.803 39.000 0.084 0.000 1.086 434 F HN 0.130 nan 8.300 nan 0.000 0.531 435 L N 0.847 121.753 121.223 -0.528 0.000 2.313 435 L HA 0.003 4.313 4.340 -0.049 0.000 0.214 435 L C 2.574 179.163 176.870 -0.469 0.000 1.119 435 L CA 1.319 55.765 54.840 -0.656 0.000 0.809 435 L CB -1.444 40.388 42.059 -0.379 0.000 0.933 435 L HN 0.444 nan 8.230 nan 0.000 0.449 436 D N -0.789 119.431 120.400 -0.300 0.000 2.077 436 D HA -0.232 4.378 4.640 -0.049 0.000 0.193 436 D C 1.929 178.070 176.300 -0.265 0.000 0.989 436 D CA 1.458 55.337 54.000 -0.201 0.000 0.831 436 D CB -0.429 40.320 40.800 -0.086 0.000 0.979 436 D HN 0.290 nan 8.370 nan 0.000 0.449 437 Q N 0.054 119.685 119.800 -0.281 0.000 2.045 437 Q HA -0.130 4.181 4.340 -0.049 0.000 0.206 437 Q C 2.634 178.327 176.000 -0.511 0.000 0.991 437 Q CA 1.067 56.697 55.803 -0.289 0.000 0.851 437 Q CB -0.534 28.100 28.738 -0.175 0.000 0.911 437 Q HN 0.649 nan 8.270 nan 0.000 0.418 438 I N 1.428 121.462 120.570 -0.894 0.000 2.194 438 I HA -0.289 3.852 4.170 -0.049 0.000 0.246 438 I C 1.933 177.733 176.117 -0.529 0.000 1.093 438 I CA 1.139 61.812 61.300 -1.045 0.000 1.355 438 I CB -0.507 36.795 38.000 -1.162 0.000 1.046 438 I HN 0.275 nan 8.210 nan 0.000 0.413 439 N N 0.763 119.211 118.700 -0.420 0.000 2.188 439 N HA -0.175 4.535 4.740 -0.049 0.000 0.184 439 N C 1.800 177.187 175.510 -0.204 0.000 1.018 439 N CA 1.207 54.096 53.050 -0.268 0.000 0.858 439 N CB -0.144 38.209 38.487 -0.225 0.000 0.989 439 N HN 0.540 nan 8.380 nan 0.000 0.426 440 Q N 0.035 119.714 119.800 -0.201 0.000 2.311 440 Q HA 0.005 4.316 4.340 -0.049 0.000 0.203 440 Q C 1.906 177.808 176.000 -0.164 0.000 0.954 440 Q CA 0.683 56.396 55.803 -0.151 0.000 0.885 440 Q CB 0.001 28.664 28.738 -0.125 0.000 0.963 440 Q HN 0.144 nan 8.270 nan 0.000 0.471 441 R N 0.724 121.096 120.500 -0.214 0.000 2.115 441 R HA -0.058 4.253 4.340 -0.049 0.000 0.226 441 R C 2.050 178.254 176.300 -0.161 0.000 1.100 441 R CA 1.259 57.211 56.100 -0.246 0.000 0.980 441 R CB 0.016 30.121 30.300 -0.325 0.000 0.875 441 R HN 0.109 nan 8.270 nan 0.000 0.445 442 Q N 0.517 120.232 119.800 -0.142 0.000 2.187 442 Q HA -0.109 4.202 4.340 -0.049 0.000 0.199 442 Q C 1.197 177.142 176.000 -0.091 0.000 0.957 442 Q CA 1.300 57.044 55.803 -0.100 0.000 0.857 442 Q CB 0.110 28.773 28.738 -0.125 0.000 0.929 442 Q HN 0.595 nan 8.270 nan 0.000 0.453 443 E N 0.452 120.590 120.200 -0.104 0.000 2.526 443 E HA -0.066 4.254 4.350 -0.049 0.000 0.198 443 E C 0.722 177.281 176.600 -0.068 0.000 1.091 443 E CA 0.586 56.937 56.400 -0.082 0.000 0.880 443 E CB 0.198 29.848 29.700 -0.084 0.000 0.873 443 E HN 0.125 nan 8.360 nan 0.000 0.527 444 S N -0.041 115.616 115.700 -0.071 0.000 2.730 444 S HA 0.234 4.674 4.470 -0.049 0.000 0.244 444 S C -0.200 174.378 174.600 -0.037 0.000 1.022 444 S CA -0.701 57.464 58.200 -0.058 0.000 1.014 444 S CB 0.048 63.202 63.200 -0.078 0.000 0.963 444 S HN 0.160 nan 8.310 nan 0.000 0.540 445 L N 0.348 121.554 121.223 -0.028 0.000 2.628 445 L HA 0.486 4.797 4.340 -0.049 0.000 0.258 445 L C -2.472 174.403 176.870 0.008 0.000 1.027 445 L CA -1.227 53.608 54.840 -0.008 0.000 0.910 445 L CB 1.495 43.566 42.059 0.020 0.000 1.157 445 L HN -0.173 nan 8.230 nan 0.000 0.452 446 P HA -0.121 nan 4.420 nan 0.000 0.216 446 P C 1.306 178.672 177.300 0.110 0.000 1.153 446 P CA 1.379 64.509 63.100 0.051 0.000 0.848 446 P CB 0.073 31.814 31.700 0.069 0.000 0.787 447 H N -0.437 118.612 119.070 -0.034 0.000 2.518 447 H HA 0.040 4.567 4.556 -0.048 0.000 0.292 447 H C 0.621 175.919 175.328 -0.049 0.000 1.068 447 H CA -0.215 55.810 56.048 -0.039 0.000 1.275 447 H CB -0.132 29.610 29.762 -0.033 0.000 1.375 447 H HN 0.099 nan 8.280 nan 0.000 0.563 448 A N 1.684 124.550 122.820 0.077 0.000 2.545 448 A HA 0.236 4.526 4.320 -0.049 0.000 0.253 448 A C 1.191 178.761 177.584 -0.023 0.000 1.074 448 A CA 0.496 52.545 52.037 0.019 0.000 0.760 448 A CB -0.048 18.959 19.000 0.012 0.000 1.005 448 A HN 0.400 nan 8.150 nan 0.000 0.506 449 G N 2.299 111.075 108.800 -0.039 0.000 2.485 449 G HA2 0.464 4.394 3.960 -0.049 0.000 0.260 449 G HA3 0.464 4.394 3.960 -0.049 0.000 0.260 449 G C -2.532 172.334 174.900 -0.057 0.000 1.459 449 G CA -1.150 43.916 45.100 -0.057 0.000 1.060 449 G HN 0.552 nan 8.290 nan 0.000 0.546 450 P HA 0.081 nan 4.420 nan 0.000 0.258 450 P C 0.074 177.357 177.300 -0.028 0.000 1.187 450 P CA 0.296 63.376 63.100 -0.034 0.000 0.767 450 P CB 0.120 31.860 31.700 0.066 0.000 0.770 451 I N 3.933 124.453 120.570 -0.085 0.000 2.752 451 I HA -0.015 4.125 4.170 -0.049 0.000 0.287 451 I C 0.959 177.120 176.117 0.073 0.000 1.188 451 I CA 0.392 61.682 61.300 -0.016 0.000 1.427 451 I CB 0.149 38.116 38.000 -0.055 0.000 1.365 451 I HN 0.213 nan 8.210 nan 0.000 0.585 452 I N 6.381 127.016 120.570 0.108 0.000 2.330 452 I HA 0.245 4.385 4.170 -0.049 0.000 0.286 452 I C -0.355 175.882 176.117 0.200 0.000 1.025 452 I CA -0.398 60.976 61.300 0.124 0.000 1.197 452 I CB 1.193 39.232 38.000 0.065 0.000 1.358 452 I HN 0.222 nan 8.210 nan 0.000 0.467 453 V N 6.004 126.037 119.914 0.197 0.000 2.612 453 V HA 0.612 4.702 4.120 -0.049 0.000 0.301 453 V C -0.553 175.668 176.094 0.212 0.000 1.046 453 V CA -0.484 61.922 62.300 0.177 0.000 0.946 453 V CB 1.660 33.564 31.823 0.135 0.000 1.003 453 V HN 0.909 nan 8.190 nan 0.000 0.459 454 H N 1.129 120.263 119.070 0.107 0.000 3.005 454 H HA 0.563 5.089 4.556 -0.050 0.000 0.311 454 H C -0.285 175.074 175.328 0.052 0.000 1.366 454 H CA -0.237 55.854 56.048 0.071 0.000 1.210 454 H CB 0.781 30.601 29.762 0.096 0.000 1.894 454 H HN 0.665 nan 8.280 nan 0.000 0.520 455 C N 0.597 120.067 119.300 0.283 0.000 3.196 455 C HA 0.717 5.147 4.460 -0.049 0.000 0.177 455 C C 1.549 176.723 174.990 0.307 0.000 2.554 455 C CA 1.512 60.614 59.018 0.139 0.000 1.132 455 C CB 0.432 28.148 27.740 -0.039 0.000 1.234 455 C HN 1.038 nan 8.230 nan 0.000 0.728 456 S N 0.591 116.393 115.700 0.169 0.000 4.193 456 S HA 0.397 4.837 4.470 -0.049 0.000 0.211 456 S C 1.695 176.356 174.600 0.102 0.000 1.162 456 S CA 1.141 59.413 58.200 0.121 0.000 1.039 456 S CB -0.651 62.620 63.200 0.119 0.000 1.371 456 S HN 1.188 nan 8.310 nan 0.000 0.550 457 A N 1.434 124.353 122.820 0.165 0.000 1.975 457 A HA 0.581 4.871 4.320 -0.049 0.000 0.215 457 A C 1.806 179.440 177.584 0.083 0.000 1.170 457 A CA 1.037 53.202 52.037 0.214 0.000 0.656 457 A CB -1.195 17.954 19.000 0.248 0.000 0.821 457 A HN 1.998 nan 8.150 nan 0.000 0.449 458 G N -0.317 108.516 108.800 0.055 0.000 2.248 458 G HA2 -0.160 3.770 3.960 -0.049 0.000 0.263 458 G HA3 -0.160 3.770 3.960 -0.049 0.000 0.263 458 G C 0.241 175.140 174.900 -0.002 0.000 1.082 458 G CA 0.427 45.546 45.100 0.031 0.000 0.863 458 G HN 1.542 nan 8.290 nan 0.000 0.495 459 I N -4.859 115.701 120.570 -0.016 0.000 3.186 459 I HA 0.584 4.725 4.170 -0.049 0.000 0.317 459 I C 0.823 176.925 176.117 -0.026 0.000 1.476 459 I CA -0.006 61.279 61.300 -0.024 0.000 0.868 459 I CB -0.065 37.914 38.000 -0.035 0.000 1.732 459 I HN 0.326 nan 8.210 nan 0.000 0.659 460 G N 1.300 110.074 108.800 -0.043 0.000 2.574 460 G HA2 0.188 4.118 3.960 -0.049 0.000 0.158 460 G HA3 0.188 4.118 3.960 -0.049 0.000 0.158 460 G C 0.961 175.817 174.900 -0.074 0.000 1.494 460 G CA -0.148 44.922 45.100 -0.050 0.000 0.742 460 G HN 0.090 nan 8.290 nan 0.000 0.718 461 R N 0.479 120.817 120.500 -0.270 0.000 2.115 461 R HA 0.139 4.450 4.340 -0.049 0.000 0.230 461 R C 2.687 178.887 176.300 -0.167 0.000 1.111 461 R CA 1.854 57.614 56.100 -0.567 0.000 0.976 461 R CB -0.565 29.111 30.300 -1.041 0.000 0.870 461 R HN 0.391 nan 8.270 nan 0.000 0.445 462 T N -0.653 113.839 114.554 -0.104 0.000 2.542 462 T HA -0.130 4.190 4.350 -0.049 0.000 0.257 462 T C 1.869 176.568 174.700 -0.002 0.000 1.111 462 T CA 1.673 63.759 62.100 -0.023 0.000 1.203 462 T CB -0.878 67.992 68.868 0.002 0.000 0.866 462 T HN 0.511 nan 8.240 nan 0.000 0.399 463 G N 1.045 109.841 108.800 -0.006 0.000 2.545 463 G HA2 -0.292 3.638 3.960 -0.049 0.000 0.222 463 G HA3 -0.292 3.638 3.960 -0.049 0.000 0.222 463 G C 1.649 176.565 174.900 0.027 0.000 1.126 463 G CA 1.909 47.007 45.100 -0.003 0.000 0.754 463 G HN 0.541 nan 8.290 nan 0.000 0.583 464 T N 1.669 116.287 114.554 0.107 0.000 2.588 464 T HA -0.115 4.205 4.350 -0.049 0.000 0.261 464 T C 2.270 177.048 174.700 0.130 0.000 1.069 464 T CA 1.038 63.250 62.100 0.186 0.000 1.172 464 T CB -0.267 68.859 68.868 0.430 0.000 0.863 464 T HN 0.034 nan 8.240 nan 0.000 0.408 465 I N 1.413 122.109 120.570 0.210 0.000 2.141 465 I HA -0.206 3.934 4.170 -0.049 0.000 0.243 465 I C 2.347 178.435 176.117 -0.048 0.000 1.035 465 I CA 1.101 62.484 61.300 0.139 0.000 1.302 465 I CB -1.087 37.025 38.000 0.187 0.000 1.006 465 I HN 0.314 nan 8.210 nan 0.000 0.413 466 I N -0.956 119.527 120.570 -0.145 0.000 2.394 466 I HA -0.248 3.892 4.170 -0.049 0.000 0.251 466 I C 2.470 178.378 176.117 -0.348 0.000 1.136 466 I CA 0.815 61.865 61.300 -0.418 0.000 1.425 466 I CB -0.234 37.471 38.000 -0.490 0.000 1.079 466 I HN 0.041 nan 8.210 nan 0.000 0.425 467 V N 1.067 120.873 119.914 -0.180 0.000 2.323 467 V HA -0.241 3.849 4.120 -0.049 0.000 0.244 467 V C 2.295 178.298 176.094 -0.152 0.000 1.041 467 V CA 1.555 63.773 62.300 -0.137 0.000 1.025 467 V CB -0.148 31.633 31.823 -0.070 0.000 0.656 467 V HN 0.263 nan 8.190 nan 0.000 0.451 468 I N 0.290 120.772 120.570 -0.146 0.000 2.091 468 I HA -0.330 3.810 4.170 -0.049 0.000 0.239 468 I C 2.367 178.345 176.117 -0.233 0.000 1.061 468 I CA 2.366 63.545 61.300 -0.201 0.000 1.317 468 I CB -0.525 37.357 38.000 -0.196 0.000 1.031 468 I HN 0.372 nan 8.210 nan 0.000 0.401 469 D N 0.335 120.611 120.400 -0.207 0.000 2.203 469 D HA -0.254 4.357 4.640 -0.049 0.000 0.199 469 D C 2.162 178.397 176.300 -0.108 0.000 0.997 469 D CA 1.468 55.363 54.000 -0.174 0.000 0.863 469 D CB -0.016 40.733 40.800 -0.085 0.000 0.928 469 D HN 0.226 nan 8.370 nan 0.000 0.458 470 M N -0.998 118.533 119.600 -0.116 0.000 2.349 470 M HA -0.063 4.387 4.480 -0.049 0.000 0.266 470 M C 1.207 177.465 176.300 -0.071 0.000 1.076 470 M CA 0.403 55.673 55.300 -0.049 0.000 1.126 470 M CB 0.260 32.819 32.600 -0.068 0.000 1.392 470 M HN 0.080 nan 8.290 nan 0.000 0.440 471 L N -0.198 120.950 121.223 -0.125 0.000 2.068 471 L HA -0.039 4.271 4.340 -0.049 0.000 0.204 471 L C 2.168 178.967 176.870 -0.119 0.000 1.076 471 L CA 1.790 56.558 54.840 -0.119 0.000 0.753 471 L CB -1.002 40.960 42.059 -0.162 0.000 0.910 471 L HN 0.333 nan 8.230 nan 0.000 0.439 472 M N -1.109 118.320 119.600 -0.286 0.000 2.159 472 M HA -0.213 4.238 4.480 -0.049 0.000 0.263 472 M C 2.076 178.297 176.300 -0.132 0.000 1.063 472 M CA 1.681 56.682 55.300 -0.500 0.000 1.110 472 M CB -0.559 31.343 32.600 -1.162 0.000 1.374 472 M HN 0.164 nan 8.290 nan 0.000 0.411 473 E N 1.170 121.305 120.200 -0.108 0.000 2.072 473 E HA -0.175 4.146 4.350 -0.049 0.000 0.191 473 E C 1.713 178.321 176.600 0.013 0.000 0.985 473 E CA 1.521 57.905 56.400 -0.027 0.000 0.801 473 E CB -0.034 29.656 29.700 -0.017 0.000 0.750 473 E HN 0.378 nan 8.360 nan 0.000 0.452 474 N N 0.093 118.797 118.700 0.006 0.000 2.084 474 N HA -0.147 4.563 4.740 -0.049 0.000 0.190 474 N C 1.964 177.495 175.510 0.034 0.000 1.030 474 N CA 1.659 54.717 53.050 0.014 0.000 0.849 474 N CB -0.261 38.226 38.487 -0.000 0.000 1.012 474 N HN 0.487 nan 8.380 nan 0.000 0.423 475 I N -1.428 119.184 120.570 0.071 0.000 2.361 475 I HA -0.136 4.004 4.170 -0.049 0.000 0.251 475 I C 1.792 177.958 176.117 0.082 0.000 1.133 475 I CA 1.230 62.582 61.300 0.086 0.000 1.413 475 I CB -0.263 37.825 38.000 0.147 0.000 1.073 475 I HN -0.058 nan 8.210 nan 0.000 0.424 476 S N 0.740 116.521 115.700 0.134 0.000 2.348 476 S HA -0.198 4.243 4.470 -0.049 0.000 0.221 476 S C 2.018 176.639 174.600 0.035 0.000 1.033 476 S CA 2.135 60.392 58.200 0.095 0.000 1.010 476 S CB -0.660 62.628 63.200 0.146 0.000 0.891 476 S HN 0.785 nan 8.310 nan 0.000 0.442 477 T N -0.515 114.056 114.554 0.028 0.000 3.148 477 T HA 0.229 4.549 4.350 -0.049 0.000 0.253 477 T C 1.019 175.721 174.700 0.003 0.000 1.134 477 T CA 0.462 62.567 62.100 0.009 0.000 1.051 477 T CB -0.022 68.848 68.868 0.004 0.000 0.959 477 T HN 0.232 nan 8.240 nan 0.000 0.525 478 K N -0.461 119.943 120.400 0.006 0.000 2.544 478 K HA 0.428 4.718 4.320 -0.049 0.000 0.213 478 K C 0.488 177.084 176.600 -0.006 0.000 1.392 478 K CA 0.243 56.530 56.287 -0.000 0.000 0.980 478 K CB 1.548 34.049 32.500 0.002 0.000 1.177 478 K HN 0.389 nan 8.250 nan 0.000 0.570 479 G N 1.315 110.111 108.800 -0.007 0.000 2.841 479 G HA2 -0.108 3.823 3.960 -0.049 0.000 0.684 479 G HA3 -0.108 3.823 3.960 -0.049 0.000 0.684 479 G C -0.319 174.567 174.900 -0.024 0.000 1.273 479 G CA -0.959 44.129 45.100 -0.020 0.000 0.811 479 G HN 0.004 nan 8.290 nan 0.000 0.631 480 L N 0.861 122.057 121.223 -0.045 0.000 2.675 480 L HA 0.274 4.584 4.340 -0.049 0.000 0.238 480 L C 2.447 179.291 176.870 -0.043 0.000 1.155 480 L CA 2.585 57.390 54.840 -0.057 0.000 0.881 480 L CB -0.489 41.511 42.059 -0.099 0.000 1.008 480 L HN 0.930 nan 8.230 nan 0.000 0.443 481 D N -2.568 117.813 120.400 -0.032 0.000 2.449 481 D HA 0.115 4.725 4.640 -0.049 0.000 0.210 481 D C 1.023 177.312 176.300 -0.019 0.000 1.094 481 D CA -0.017 53.968 54.000 -0.026 0.000 0.846 481 D CB -0.126 40.659 40.800 -0.024 0.000 1.003 481 D HN 0.283 nan 8.370 nan 0.000 0.504 482 C N 2.374 121.664 119.300 -0.016 0.000 2.639 482 C HA 0.380 4.811 4.460 -0.049 0.000 0.360 482 C C 0.014 174.996 174.990 -0.013 0.000 1.351 482 C CA -0.748 58.263 59.018 -0.012 0.000 2.408 482 C CB 0.436 28.171 27.740 -0.009 0.000 2.517 482 C HN 0.558 nan 8.230 nan 0.000 0.696 483 D N 2.279 122.673 120.400 -0.010 0.000 2.455 483 D HA 0.207 4.817 4.640 -0.049 0.000 0.241 483 D C -0.627 175.662 176.300 -0.019 0.000 1.138 483 D CA 0.689 54.683 54.000 -0.011 0.000 0.877 483 D CB 0.496 41.293 40.800 -0.004 0.000 1.187 483 D HN 0.392 nan 8.370 nan 0.000 0.451 484 I N 1.384 121.937 120.570 -0.029 0.000 2.493 484 I HA 0.012 4.152 4.170 -0.049 0.000 0.279 484 I C -0.321 175.764 176.117 -0.054 0.000 1.045 484 I CA -0.551 60.716 61.300 -0.055 0.000 1.106 484 I CB 1.425 39.370 38.000 -0.092 0.000 1.216 484 I HN 0.110 nan 8.210 nan 0.000 0.459 485 D N 6.390 126.771 120.400 -0.033 0.000 2.639 485 D HA 0.311 4.921 4.640 -0.049 0.000 0.233 485 D C 1.176 177.468 176.300 -0.012 0.000 1.161 485 D CA -0.026 53.972 54.000 -0.004 0.000 1.003 485 D CB 0.526 41.335 40.800 0.014 0.000 1.034 485 D HN 0.433 nan 8.370 nan 0.000 0.514 486 I N 1.028 121.563 120.570 -0.058 0.000 2.208 486 I HA -0.286 3.855 4.170 -0.049 0.000 0.245 486 I C 2.477 178.634 176.117 0.066 0.000 1.097 486 I CA 1.006 62.259 61.300 -0.078 0.000 1.363 486 I CB -0.033 37.788 38.000 -0.299 0.000 1.051 486 I HN 0.436 nan 8.210 nan 0.000 0.413 487 Q N 1.859 121.755 119.800 0.159 0.000 2.084 487 Q HA -0.291 4.019 4.340 -0.049 0.000 0.202 487 Q C 2.154 178.226 176.000 0.120 0.000 0.978 487 Q CA 2.065 57.993 55.803 0.208 0.000 0.844 487 Q CB -0.178 28.681 28.738 0.202 0.000 0.898 487 Q HN 0.529 nan 8.270 nan 0.000 0.426 488 K N -0.090 120.359 120.400 0.081 0.000 2.025 488 K HA -0.112 4.178 4.320 -0.049 0.000 0.207 488 K C 2.061 178.690 176.600 0.048 0.000 1.049 488 K CA 1.935 58.256 56.287 0.057 0.000 0.933 488 K CB -0.215 32.309 32.500 0.040 0.000 0.714 488 K HN 0.308 nan 8.250 nan 0.000 0.438 489 T N 1.801 116.374 114.554 0.031 0.000 2.635 489 T HA -0.205 4.115 4.350 -0.049 0.000 0.267 489 T C 2.034 176.755 174.700 0.036 0.000 1.040 489 T CA 1.712 63.822 62.100 0.017 0.000 1.156 489 T CB -0.533 68.324 68.868 -0.018 0.000 0.863 489 T HN 0.180 nan 8.240 nan 0.000 0.430 490 I N 1.614 122.217 120.570 0.056 0.000 2.113 490 I HA -0.257 3.884 4.170 -0.049 0.000 0.242 490 I C 2.903 179.069 176.117 0.083 0.000 1.064 490 I CA 1.668 63.016 61.300 0.080 0.000 1.320 490 I CB -0.562 37.520 38.000 0.137 0.000 1.028 490 I HN 0.315 nan 8.210 nan 0.000 0.406 491 Q N -0.178 119.673 119.800 0.085 0.000 2.224 491 Q HA -0.178 4.133 4.340 -0.049 0.000 0.203 491 Q C 1.993 178.045 176.000 0.087 0.000 0.970 491 Q CA 1.123 56.977 55.803 0.085 0.000 0.865 491 Q CB -0.666 28.116 28.738 0.074 0.000 0.922 491 Q HN 0.539 nan 8.270 nan 0.000 0.445 492 M N 0.195 119.838 119.600 0.073 0.000 2.562 492 M HA -0.013 4.438 4.480 -0.049 0.000 0.257 492 M C 1.422 177.773 176.300 0.085 0.000 1.099 492 M CA 0.586 55.929 55.300 0.072 0.000 1.099 492 M CB 0.057 32.689 32.600 0.053 0.000 1.427 492 M HN 0.045 nan 8.290 nan 0.000 0.489 493 V N 0.273 120.235 119.914 0.080 0.000 2.672 493 V HA -0.012 4.078 4.120 -0.049 0.000 0.242 493 V C 2.090 178.249 176.094 0.109 0.000 1.059 493 V CA 0.943 63.288 62.300 0.074 0.000 1.081 493 V CB -0.167 31.675 31.823 0.030 0.000 0.752 493 V HN 0.426 nan 8.190 nan 0.000 0.472 494 R N 0.202 120.772 120.500 0.117 0.000 2.237 494 R HA 0.037 4.348 4.340 -0.049 0.000 0.219 494 R C 1.961 178.426 176.300 0.275 0.000 1.080 494 R CA 1.157 57.346 56.100 0.150 0.000 0.995 494 R CB -0.281 30.095 30.300 0.126 0.000 0.875 494 R HN 0.543 nan 8.270 nan 0.000 0.462 495 A N -0.373 122.597 122.820 0.250 0.000 2.208 495 A HA -0.035 4.255 4.320 -0.049 0.000 0.209 495 A C 1.648 179.474 177.584 0.404 0.000 1.161 495 A CA 0.584 52.789 52.037 0.280 0.000 0.782 495 A CB 0.146 19.235 19.000 0.149 0.000 0.816 495 A HN 0.272 nan 8.150 nan 0.000 0.477 496 Q N -1.409 118.610 119.800 0.365 0.000 2.389 496 Q HA 0.249 4.560 4.340 -0.049 0.000 0.201 496 Q C 0.831 177.020 176.000 0.315 0.000 0.956 496 Q CA 0.348 56.353 55.803 0.338 0.000 0.871 496 Q CB 0.472 29.326 28.738 0.193 0.000 0.990 496 Q HN 0.409 nan 8.270 nan 0.000 0.554 497 R N 1.229 121.811 120.500 0.138 0.000 2.545 497 R HA 0.236 4.547 4.340 -0.049 0.000 0.289 497 R C -1.180 175.079 176.300 -0.068 0.000 1.327 497 R CA -0.173 55.885 56.100 -0.069 0.000 1.040 497 R CB 1.095 31.357 30.300 -0.063 0.000 1.176 497 R HN 0.166 nan 8.270 nan 0.000 0.518 498 S N 1.399 116.986 115.700 -0.188 0.000 2.558 498 S HA 0.241 4.681 4.470 -0.049 0.000 0.287 498 S C 1.309 175.872 174.600 -0.063 0.000 1.321 498 S CA 0.394 58.550 58.200 -0.073 0.000 1.048 498 S CB 1.167 64.274 63.200 -0.155 0.000 0.844 498 S HN 0.982 nan 8.310 nan 0.000 0.512 499 G N 2.198 110.996 108.800 -0.005 0.000 2.336 499 G HA2 -0.359 3.571 3.960 -0.049 0.000 0.233 499 G HA3 -0.359 3.571 3.960 -0.049 0.000 0.233 499 G C 0.939 175.843 174.900 0.007 0.000 1.053 499 G CA 0.359 45.454 45.100 -0.007 0.000 0.625 499 G HN 0.587 nan 8.290 nan 0.000 0.511 500 M N 0.035 119.638 119.600 0.006 0.000 3.143 500 M HA -0.265 4.186 4.480 -0.049 0.000 0.270 500 M C 1.580 177.902 176.300 0.037 0.000 0.901 500 M CA 2.194 57.503 55.300 0.015 0.000 0.981 500 M CB -1.710 30.904 32.600 0.022 0.000 1.436 500 M HN 0.428 nan 8.290 nan 0.000 0.516 501 V N 1.155 121.110 119.914 0.068 0.000 2.267 501 V HA 0.027 4.117 4.120 -0.049 0.000 0.254 501 V C 1.535 177.681 176.094 0.086 0.000 1.144 501 V CA 0.066 62.430 62.300 0.106 0.000 0.992 501 V CB 0.446 32.371 31.823 0.169 0.000 1.199 501 V HN 0.437 nan 8.190 nan 0.000 0.493 502 Q N 1.887 121.717 119.800 0.050 0.000 2.084 502 Q HA -0.094 4.217 4.340 -0.049 0.000 0.202 502 Q C 1.194 177.209 176.000 0.025 0.000 0.978 502 Q CA 1.701 57.515 55.803 0.019 0.000 0.844 502 Q CB 0.311 29.036 28.738 -0.021 0.000 0.898 502 Q HN 0.822 nan 8.270 nan 0.000 0.426 503 T N -4.548 110.036 114.554 0.051 0.000 2.906 503 T HA 0.475 4.796 4.350 -0.049 0.000 0.295 503 T C 0.856 175.609 174.700 0.088 0.000 1.061 503 T CA 0.167 62.296 62.100 0.047 0.000 1.000 503 T CB 1.758 70.641 68.868 0.025 0.000 1.103 503 T HN 0.224 nan 8.240 nan 0.000 0.486 504 E N 1.842 122.079 120.200 0.062 0.000 2.164 504 E HA -0.282 4.039 4.350 -0.049 0.000 0.233 504 E C 2.376 179.063 176.600 0.144 0.000 1.073 504 E CA 3.228 59.675 56.400 0.079 0.000 0.941 504 E CB -1.616 28.108 29.700 0.039 0.000 0.820 504 E HN 1.404 nan 8.360 nan 0.000 0.486 505 A N 0.034 122.920 122.820 0.110 0.000 2.084 505 A HA -0.252 4.039 4.320 -0.049 0.000 0.221 505 A C 2.331 180.023 177.584 0.180 0.000 1.161 505 A CA 2.146 54.255 52.037 0.120 0.000 0.653 505 A CB -0.402 18.637 19.000 0.064 0.000 0.802 505 A HN 0.663 nan 8.150 nan 0.000 0.457 506 Q N -2.189 117.735 119.800 0.207 0.000 2.033 506 Q HA -0.123 4.187 4.340 -0.049 0.000 0.196 506 Q C 2.033 178.216 176.000 0.305 0.000 0.970 506 Q CA 1.548 57.513 55.803 0.270 0.000 0.828 506 Q CB -0.363 28.527 28.738 0.254 0.000 0.895 506 Q HN 0.853 nan 8.270 nan 0.000 0.440 507 Y N 1.496 121.891 120.300 0.160 0.000 2.207 507 Y HA -0.289 4.230 4.550 -0.051 0.000 0.287 507 Y C 2.175 178.210 175.900 0.225 0.000 1.156 507 Y CA 2.372 60.573 58.100 0.168 0.000 1.182 507 Y CB -0.320 38.211 38.460 0.118 0.000 0.979 507 Y HN -0.017 nan 8.280 nan 0.000 0.521 508 K N -0.259 120.320 120.400 0.298 0.000 2.486 508 K HA -0.012 4.279 4.320 -0.049 0.000 0.194 508 K C 1.634 178.335 176.600 0.169 0.000 1.033 508 K CA 1.023 57.412 56.287 0.170 0.000 1.004 508 K CB -1.497 31.111 32.500 0.179 0.000 0.798 508 K HN 0.637 nan 8.250 nan 0.000 0.495 509 F N -0.017 119.939 119.950 0.010 0.000 2.569 509 F HA 0.263 4.760 4.527 -0.051 0.000 0.295 509 F C 1.614 177.354 175.800 -0.100 0.000 1.115 509 F CA -0.005 57.954 58.000 -0.069 0.000 1.450 509 F CB 0.300 39.214 39.000 -0.144 0.000 1.107 509 F HN 0.051 nan 8.300 nan 0.000 0.563 510 I N -0.813 119.715 120.570 -0.071 0.000 2.676 510 I HA -0.266 3.875 4.170 -0.049 0.000 0.259 510 I C 1.597 177.513 176.117 -0.334 0.000 1.194 510 I CA 1.049 62.206 61.300 -0.238 0.000 1.473 510 I CB -0.399 37.488 38.000 -0.188 0.000 1.096 510 I HN 0.120 nan 8.210 nan 0.000 0.443 511 Y N -0.255 119.870 120.300 -0.292 0.000 2.206 511 Y HA -0.121 4.399 4.550 -0.050 0.000 0.292 511 Y C 2.448 178.212 175.900 -0.226 0.000 1.123 511 Y CA 1.224 59.182 58.100 -0.237 0.000 1.142 511 Y CB -0.340 37.997 38.460 -0.205 0.000 1.006 511 Y HN -0.157 nan 8.280 nan 0.000 0.518 512 V N -0.386 119.461 119.914 -0.112 0.000 2.626 512 V HA -0.284 3.807 4.120 -0.049 0.000 0.252 512 V C 2.325 178.217 176.094 -0.338 0.000 1.067 512 V CA 1.471 63.662 62.300 -0.182 0.000 1.081 512 V CB -1.286 30.445 31.823 -0.153 0.000 0.686 512 V HN 0.442 nan 8.190 nan 0.000 0.468 513 A N 0.466 122.947 122.820 -0.566 0.000 1.841 513 A HA -0.118 4.172 4.320 -0.049 0.000 0.214 513 A C 2.095 179.516 177.584 -0.271 0.000 1.195 513 A CA 1.626 53.325 52.037 -0.563 0.000 0.611 513 A CB -0.523 18.032 19.000 -0.742 0.000 0.835 513 A HN 0.341 nan 8.150 nan 0.000 0.443 514 I N 0.507 120.927 120.570 -0.250 0.000 2.091 514 I HA -0.272 3.869 4.170 -0.049 0.000 0.239 514 I C 2.956 179.053 176.117 -0.033 0.000 1.061 514 I CA 1.350 62.576 61.300 -0.123 0.000 1.317 514 I CB -1.617 36.253 38.000 -0.217 0.000 1.031 514 I HN 0.353 nan 8.210 nan 0.000 0.401 515 A N -0.602 122.171 122.820 -0.080 0.000 2.024 515 A HA -0.250 4.041 4.320 -0.049 0.000 0.220 515 A C 2.291 179.852 177.584 -0.037 0.000 1.164 515 A CA 1.690 53.699 52.037 -0.047 0.000 0.643 515 A CB -0.555 18.426 19.000 -0.032 0.000 0.806 515 A HN 0.586 nan 8.150 nan 0.000 0.451 516 Q N -2.211 117.567 119.800 -0.036 0.000 2.089 516 Q HA -0.030 4.281 4.340 -0.049 0.000 0.195 516 Q C 1.912 177.918 176.000 0.010 0.000 0.963 516 Q CA 1.022 56.810 55.803 -0.025 0.000 0.834 516 Q CB -0.220 28.496 28.738 -0.036 0.000 0.906 516 Q HN 0.710 nan 8.270 nan 0.000 0.452 517 F N 1.883 121.763 119.950 -0.118 0.000 2.115 517 F HA -0.285 4.214 4.527 -0.047 0.000 0.300 517 F C 1.844 177.592 175.800 -0.085 0.000 1.092 517 F CA 1.250 59.189 58.000 -0.103 0.000 1.245 517 F CB -0.166 38.761 39.000 -0.123 0.000 0.995 517 F HN 0.029 nan 8.300 nan 0.000 0.481 518 I N 0.725 121.222 120.570 -0.121 0.000 2.315 518 I HA -0.193 3.947 4.170 -0.049 0.000 0.248 518 I C 2.662 178.661 176.117 -0.197 0.000 1.117 518 I CA 1.739 62.912 61.300 -0.212 0.000 1.404 518 I CB -1.977 35.968 38.000 -0.092 0.000 1.071 518 I HN 0.423 nan 8.210 nan 0.000 0.419 519 E N 0.684 120.805 120.200 -0.132 0.000 2.086 519 E HA -0.138 4.182 4.350 -0.049 0.000 0.190 519 E C 2.188 178.713 176.600 -0.124 0.000 0.975 519 E CA 1.395 57.732 56.400 -0.106 0.000 0.813 519 E CB -1.108 28.552 29.700 -0.067 0.000 0.768 519 E HN 0.370 nan 8.360 nan 0.000 0.457 520 T N 1.114 115.589 114.554 -0.131 0.000 2.555 520 T HA -0.171 4.149 4.350 -0.049 0.000 0.264 520 T C 2.120 176.710 174.700 -0.182 0.000 1.083 520 T CA 2.719 64.746 62.100 -0.122 0.000 1.179 520 T CB -0.693 68.124 68.868 -0.084 0.000 0.863 520 T HN 0.617 nan 8.240 nan 0.000 0.412 521 T N 0.603 114.958 114.554 -0.332 0.000 3.219 521 T HA 0.063 4.384 4.350 -0.049 0.000 0.264 521 T C 1.423 175.974 174.700 -0.248 0.000 1.178 521 T CA 0.706 62.588 62.100 -0.364 0.000 1.057 521 T CB -0.004 68.460 68.868 -0.674 0.000 0.919 521 T HN 0.321 nan 8.240 nan 0.000 0.545 522 K N 0.133 120.420 120.400 -0.188 0.000 2.412 522 K HA 0.250 4.541 4.320 -0.049 0.000 0.202 522 K C 1.657 178.201 176.600 -0.094 0.000 1.102 522 K CA -0.032 56.175 56.287 -0.133 0.000 1.027 522 K CB 0.396 32.822 32.500 -0.123 0.000 0.931 522 K HN 0.068 nan 8.250 nan 0.000 0.557 523 K N 0.810 121.157 120.400 -0.088 0.000 2.374 523 K HA 0.029 4.320 4.320 -0.049 0.000 0.196 523 K C 1.591 178.156 176.600 -0.058 0.000 1.023 523 K CA 0.130 56.380 56.287 -0.062 0.000 1.103 523 K CB 0.503 32.971 32.500 -0.053 0.000 0.848 523 K HN -0.032 nan 8.250 nan 0.000 0.528 524 K N 0.644 121.000 120.400 -0.074 0.000 2.365 524 K HA -0.071 4.219 4.320 -0.049 0.000 0.199 524 K C 0.230 176.797 176.600 -0.055 0.000 1.045 524 K CA 0.739 56.987 56.287 -0.065 0.000 0.962 524 K CB 0.182 32.632 32.500 -0.083 0.000 0.759 524 K HN 0.004 nan 8.250 nan 0.000 0.469 525 L N 3.578 124.766 121.223 -0.058 0.000 2.533 525 L HA 0.121 4.432 4.340 -0.049 0.000 0.239 525 L C 0.219 177.067 176.870 -0.037 0.000 1.376 525 L CA 0.549 55.360 54.840 -0.047 0.000 1.240 525 L CB 0.114 42.142 42.059 -0.051 0.000 1.487 525 L HN 0.106 nan 8.230 nan 0.000 0.419 526 E N -0.889 119.292 120.200 -0.033 0.000 2.478 526 E HA -0.056 4.264 4.350 -0.049 0.000 0.194 526 E C 2.006 178.592 176.600 -0.023 0.000 1.045 526 E CA 0.303 56.687 56.400 -0.026 0.000 0.868 526 E CB -0.084 29.602 29.700 -0.023 0.000 0.885 526 E HN 0.423 nan 8.360 nan 0.000 0.505 527 V N -1.699 118.199 119.914 -0.026 0.000 2.970 527 V HA 0.106 4.196 4.120 -0.049 0.000 0.260 527 V C 0.688 176.768 176.094 -0.022 0.000 1.100 527 V CA 0.578 62.864 62.300 -0.023 0.000 1.122 527 V CB -0.466 31.341 31.823 -0.026 0.000 0.721 527 V HN 0.172 nan 8.190 nan 0.000 0.483 528 L N -2.175 119.034 121.223 -0.025 0.000 2.622 528 L HA 0.681 4.991 4.340 -0.049 0.000 0.258 528 L C 0.660 177.517 176.870 -0.023 0.000 0.996 528 L CA 0.615 55.442 54.840 -0.023 0.000 0.858 528 L CB 1.773 43.818 42.059 -0.024 0.000 1.449 528 L HN 0.027 nan 8.230 nan 0.000 0.411 529 Q N -0.218 119.570 119.800 -0.020 0.000 2.388 529 Q HA 0.227 4.538 4.340 -0.049 0.000 0.204 529 Q C 1.046 177.034 176.000 -0.020 0.000 0.946 529 Q CA 0.937 56.728 55.803 -0.020 0.000 0.880 529 Q CB 0.167 28.896 28.738 -0.016 0.000 0.997 529 Q HN 0.815 nan 8.270 nan 0.000 0.552 530 S N -0.333 115.356 115.700 -0.019 0.000 3.482 530 S HA -0.140 4.301 4.470 -0.049 0.000 0.294 530 S C 0.385 174.976 174.600 -0.016 0.000 1.244 530 S CA 0.754 58.943 58.200 -0.018 0.000 0.911 530 S CB -0.983 62.204 63.200 -0.021 0.000 1.070 530 S HN 0.709 nan 8.310 nan 0.000 0.614 531 Q N 0.983 120.774 119.800 -0.015 0.000 2.296 531 Q HA 0.322 4.633 4.340 -0.049 0.000 0.273 531 Q C 0.642 176.636 176.000 -0.011 0.000 0.900 531 Q CA 0.005 55.800 55.803 -0.013 0.000 0.993 531 Q CB 0.125 28.855 28.738 -0.013 0.000 1.132 531 Q HN 0.609 nan 8.270 nan 0.000 0.439 532 K N 0.000 120.393 120.400 -0.011 0.000 2.780 532 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 532 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 532 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 532 K HN 0.000 nan 8.250 nan 0.000 0.543