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 3ney_1_E DATA FIRST_RESID 279 DATA SEQUENCE FQGRKTLVLI GASGVGRSHI KNALLSQNPE KFVYPVPYTT RPPRKSEEDG DATA SEQUENCE KEYHFISTEE MTRNISANEF LEFGSYQGNM FGTKFETVHQ IHKQNKIAIL DATA SEQUENCE DIEPQTLKIV RTAELSPFIV FIAPTDQGTQ TEALQQLQKD SEAIRSQYAH DATA SEQUENCE YFDLSLVNNG VDETLKKLQE AFDQACSSPQ 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 279 F HA 0.000 nan 4.527 nan 0.000 0.279 279 F C 0.000 175.784 175.800 -0.027 0.000 0.967 279 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 279 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 280 Q N 1.979 121.856 119.800 0.129 0.000 2.508 280 Q HA 0.791 5.131 4.340 0.000 0.000 0.247 280 Q C 0.208 176.225 176.000 0.029 0.000 1.047 280 Q CA -0.324 55.516 55.803 0.061 0.000 0.783 280 Q CB 1.478 30.229 28.738 0.021 0.000 1.172 280 Q HN 1.926 nan 8.270 nan 0.000 0.515 281 G N 0.844 109.652 108.800 0.013 0.000 2.298 281 G HA2 0.076 4.036 3.960 0.000 0.000 0.309 281 G HA3 0.076 4.036 3.960 0.000 0.000 0.309 281 G C -0.997 173.856 174.900 -0.079 0.000 1.279 281 G CA -0.865 44.191 45.100 -0.074 0.000 1.042 281 G HN 0.698 nan 8.290 nan 0.000 0.480 282 R N 0.229 120.616 120.500 -0.189 0.000 2.641 282 R HA 0.376 4.716 4.340 0.000 0.000 0.269 282 R C 0.772 177.095 176.300 0.038 0.000 1.074 282 R CA 0.183 56.232 56.100 -0.085 0.000 1.133 282 R CB 0.734 30.998 30.300 -0.060 0.000 1.029 282 R HN 0.658 nan 8.270 nan 0.000 0.488 283 K N 0.036 120.411 120.400 -0.042 0.000 2.360 283 K HA 0.137 4.457 4.320 0.000 0.000 0.196 283 K C -0.193 176.559 176.600 0.255 0.000 1.049 283 K CA 0.472 56.641 56.287 -0.197 0.000 1.049 283 K CB 0.898 32.801 32.500 -0.995 0.000 0.881 283 K HN 0.427 nan 8.250 nan 0.000 0.542 284 T N 1.248 116.018 114.554 0.360 0.000 2.921 284 T HA 0.297 4.647 4.350 0.000 0.000 0.297 284 T C -1.656 173.309 174.700 0.441 0.000 1.013 284 T CA -0.725 61.619 62.100 0.406 0.000 0.990 284 T CB 1.942 71.012 68.868 0.336 0.000 1.023 284 T HN -0.104 nan 8.240 nan 0.000 0.447 285 L N 4.550 125.970 121.223 0.329 0.000 2.257 285 L HA 0.674 5.014 4.340 0.000 0.000 0.290 285 L C -0.913 176.057 176.870 0.167 0.000 1.044 285 L CA -0.366 54.623 54.840 0.248 0.000 0.810 285 L CB 0.755 42.807 42.059 -0.011 0.000 1.193 285 L HN 0.477 nan 8.230 nan 0.000 0.425 286 V N 6.928 126.943 119.914 0.169 0.000 2.370 286 V HA 0.414 4.534 4.120 0.000 0.000 0.283 286 V C -0.024 176.096 176.094 0.044 0.000 1.023 286 V CA -0.543 61.814 62.300 0.094 0.000 0.857 286 V CB 1.470 33.351 31.823 0.097 0.000 0.985 286 V HN 0.579 nan 8.190 nan 0.000 0.443 287 L N 6.200 127.419 121.223 -0.006 0.000 2.296 287 L HA 0.603 4.943 4.340 0.000 0.000 0.286 287 L C -0.655 176.166 176.870 -0.082 0.000 1.023 287 L CA -0.441 54.360 54.840 -0.064 0.000 0.812 287 L CB 1.427 43.427 42.059 -0.099 0.000 1.223 287 L HN 0.362 nan 8.230 nan 0.000 0.421 288 I N 2.262 122.767 120.570 -0.108 0.000 2.530 288 I HA 0.855 5.025 4.170 0.000 0.000 0.297 288 I C 0.439 176.432 176.117 -0.207 0.000 1.011 288 I CA -0.337 60.918 61.300 -0.075 0.000 1.107 288 I CB 1.560 39.604 38.000 0.073 0.000 1.285 288 I HN 0.740 nan 8.210 nan 0.000 0.436 289 G N 3.120 111.822 108.800 -0.162 0.000 2.325 289 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 289 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 289 G C -1.361 173.463 174.900 -0.128 0.000 1.448 289 G CA -0.264 44.672 45.100 -0.273 0.000 0.838 289 G HN 0.768 nan 8.290 nan 0.000 0.579 290 A N 0.162 122.922 122.820 -0.100 0.000 2.327 290 A HA 0.742 5.062 4.320 0.000 0.000 0.255 290 A C 1.122 178.654 177.584 -0.086 0.000 1.099 290 A CA 0.666 52.671 52.037 -0.054 0.000 0.801 290 A CB 0.424 19.417 19.000 -0.011 0.000 1.062 290 A HN 1.718 nan 8.150 nan 0.000 0.496 291 S N -0.842 114.816 115.700 -0.071 0.000 2.549 291 S HA 0.428 4.898 4.470 0.000 0.000 0.283 291 S C 1.372 175.931 174.600 -0.069 0.000 1.320 291 S CA 1.088 59.239 58.200 -0.081 0.000 1.058 291 S CB 0.132 63.287 63.200 -0.075 0.000 0.882 291 S HN 2.283 nan 8.310 nan 0.000 0.498 292 G N 1.820 110.578 108.800 -0.071 0.000 2.199 292 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 292 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 292 G C 0.773 175.623 174.900 -0.083 0.000 0.982 292 G CA 0.456 45.518 45.100 -0.063 0.000 0.632 292 G HN 1.536 nan 8.290 nan 0.000 0.529 293 V N -1.616 118.235 119.914 -0.105 0.000 3.380 293 V HA 0.518 4.638 4.120 0.000 0.000 0.268 293 V C 1.933 177.949 176.094 -0.131 0.000 1.168 293 V CA 1.694 63.914 62.300 -0.132 0.000 1.156 293 V CB -0.309 31.399 31.823 -0.191 0.000 0.785 293 V HN 2.289 nan 8.190 nan 0.000 0.487 294 G N 0.394 109.135 108.800 -0.098 0.000 2.148 294 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 294 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 294 G C 0.838 175.710 174.900 -0.046 0.000 0.993 294 G CA 0.328 45.391 45.100 -0.062 0.000 0.661 294 G HN 0.451 nan 8.290 nan 0.000 0.518 295 R N 0.691 121.132 120.500 -0.097 0.000 2.080 295 R HA -0.036 4.304 4.340 0.000 0.000 0.236 295 R C 2.726 178.937 176.300 -0.147 0.000 1.137 295 R CA 1.856 57.875 56.100 -0.135 0.000 0.943 295 R CB -0.491 29.715 30.300 -0.156 0.000 0.846 295 R HN 0.352 nan 8.270 nan 0.000 0.431 296 S N -0.048 115.559 115.700 -0.155 0.000 2.383 296 S HA -0.170 4.300 4.470 0.000 0.000 0.229 296 S C 1.645 176.060 174.600 -0.308 0.000 1.030 296 S CA 1.477 59.510 58.200 -0.278 0.000 1.002 296 S CB -0.288 62.720 63.200 -0.320 0.000 0.829 296 S HN 0.440 nan 8.310 nan 0.000 0.467 297 H N 0.592 119.553 119.070 -0.181 0.000 2.395 297 H HA 0.151 4.707 4.556 0.000 0.000 0.299 297 H C 1.960 177.191 175.328 -0.163 0.000 1.070 297 H CA 1.186 57.140 56.048 -0.156 0.000 1.356 297 H CB -0.177 29.510 29.762 -0.124 0.000 1.401 297 H HN 0.312 nan 8.280 nan 0.000 0.524 298 I N 0.510 121.042 120.570 -0.063 0.000 2.163 298 I HA -0.273 3.897 4.170 0.000 0.000 0.240 298 I C 2.568 178.568 176.117 -0.195 0.000 1.081 298 I CA 1.266 62.493 61.300 -0.121 0.000 1.353 298 I CB -0.260 37.665 38.000 -0.124 0.000 1.054 298 I HN 0.192 nan 8.210 nan 0.000 0.407 299 K N 1.162 121.420 120.400 -0.236 0.000 2.059 299 K HA -0.275 4.045 4.320 0.000 0.000 0.212 299 K C 1.883 178.313 176.600 -0.284 0.000 1.050 299 K CA 2.133 58.241 56.287 -0.298 0.000 0.927 299 K CB -0.223 32.054 32.500 -0.372 0.000 0.714 299 K HN 0.303 nan 8.250 nan 0.000 0.447 300 N N 0.568 119.104 118.700 -0.273 0.000 2.120 300 N HA -0.128 4.612 4.740 0.000 0.000 0.188 300 N C 1.733 177.148 175.510 -0.158 0.000 1.024 300 N CA 1.376 54.288 53.050 -0.229 0.000 0.852 300 N CB -0.404 37.931 38.487 -0.253 0.000 1.003 300 N HN 0.355 nan 8.380 nan 0.000 0.424 301 A N 1.177 123.915 122.820 -0.138 0.000 1.930 301 A HA -0.028 4.292 4.320 0.000 0.000 0.217 301 A C 2.398 179.909 177.584 -0.122 0.000 1.175 301 A CA 0.769 52.745 52.037 -0.102 0.000 0.627 301 A CB -0.638 18.315 19.000 -0.079 0.000 0.815 301 A HN 0.194 nan 8.150 nan 0.000 0.443 302 L N -0.675 120.426 121.223 -0.203 0.000 2.017 302 L HA -0.184 4.156 4.340 0.000 0.000 0.208 302 L C 2.562 179.344 176.870 -0.147 0.000 1.073 302 L CA 1.152 55.820 54.840 -0.286 0.000 0.745 302 L CB -0.482 41.185 42.059 -0.653 0.000 0.894 302 L HN 0.388 nan 8.230 nan 0.000 0.432 303 L N -1.184 119.961 121.223 -0.130 0.000 2.083 303 L HA -0.214 4.126 4.340 0.000 0.000 0.209 303 L C 2.804 179.674 176.870 -0.001 0.000 1.083 303 L CA 1.380 56.206 54.840 -0.024 0.000 0.752 303 L CB -0.517 41.513 42.059 -0.048 0.000 0.899 303 L HN 0.262 nan 8.230 nan 0.000 0.433 304 S N -0.835 114.844 115.700 -0.034 0.000 2.406 304 S HA -0.233 4.237 4.470 0.000 0.000 0.228 304 S C 1.947 176.549 174.600 0.003 0.000 1.020 304 S CA 1.392 59.580 58.200 -0.019 0.000 0.965 304 S CB -0.012 63.168 63.200 -0.034 0.000 0.798 304 S HN 0.475 nan 8.310 nan 0.000 0.488 305 Q N 0.274 120.078 119.800 0.008 0.000 2.123 305 Q HA 0.106 4.446 4.340 0.000 0.000 0.196 305 Q C -0.088 175.949 176.000 0.061 0.000 0.958 305 Q CA 0.941 56.760 55.803 0.026 0.000 0.841 305 Q CB 0.083 28.831 28.738 0.017 0.000 0.915 305 Q HN 0.550 nan 8.270 nan 0.000 0.455 306 N N 1.133 119.901 118.700 0.113 0.000 2.813 306 N HA 0.181 4.921 4.740 0.000 0.000 0.282 306 N C -2.351 173.248 175.510 0.148 0.000 1.748 306 N CA -1.027 52.109 53.050 0.144 0.000 0.860 306 N CB 1.731 40.367 38.487 0.249 0.000 1.204 306 N HN 0.217 nan 8.380 nan 0.000 0.490 307 P HA -0.035 nan 4.420 nan 0.000 0.233 307 P C 0.527 177.861 177.300 0.056 0.000 1.167 307 P CA 0.868 64.013 63.100 0.074 0.000 0.770 307 P CB 0.529 32.253 31.700 0.041 0.000 0.837 308 E N -0.297 119.922 120.200 0.032 0.000 2.447 308 E HA 0.017 4.367 4.350 0.000 0.000 0.195 308 E C 1.894 178.474 176.600 -0.034 0.000 1.028 308 E CA 0.300 56.701 56.400 0.002 0.000 0.876 308 E CB -0.124 29.570 29.700 -0.010 0.000 0.885 308 E HN 0.453 nan 8.360 nan 0.000 0.500 309 K N -0.999 119.363 120.400 -0.063 0.000 2.244 309 K HA 0.151 4.471 4.320 0.000 0.000 0.200 309 K C -0.372 176.047 176.600 -0.302 0.000 1.052 309 K CA 0.421 56.565 56.287 -0.238 0.000 0.980 309 K CB 0.375 32.636 32.500 -0.398 0.000 0.838 309 K HN 0.128 nan 8.250 nan 0.000 0.481 310 F N 0.856 120.821 119.950 0.024 0.000 2.495 310 F HA 0.397 4.923 4.527 -0.000 0.000 0.327 310 F C -0.552 175.266 175.800 0.031 0.000 1.103 310 F CA -0.928 57.085 58.000 0.022 0.000 0.949 310 F CB 2.078 41.063 39.000 -0.024 0.000 1.142 310 F HN -0.354 nan 8.300 nan 0.000 0.457 311 V N 2.528 122.589 119.914 0.244 0.000 2.876 311 V HA 0.339 4.459 4.120 0.000 0.000 0.312 311 V C -1.524 174.671 176.094 0.170 0.000 1.085 311 V CA -1.168 61.228 62.300 0.160 0.000 0.945 311 V CB 2.200 34.079 31.823 0.092 0.000 1.017 311 V HN 0.580 nan 8.190 nan 0.000 0.428 312 Y N 6.233 126.531 120.300 -0.003 0.000 2.331 312 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 312 Y C -2.312 173.559 175.900 -0.049 0.000 0.976 312 Y CA -2.861 55.214 58.100 -0.041 0.000 1.137 312 Y CB 1.907 40.318 38.460 -0.083 0.000 1.172 312 Y HN 0.468 nan 8.280 nan 0.000 0.478 313 P HA 0.077 nan 4.420 nan 0.000 0.276 313 P C -0.733 176.188 177.300 -0.631 0.000 1.253 313 P CA 0.010 62.842 63.100 -0.448 0.000 0.766 313 P CB 1.126 32.640 31.700 -0.311 0.000 0.845 314 V N 7.277 126.980 119.914 -0.353 0.000 2.485 314 V HA 0.070 4.190 4.120 0.000 0.000 0.287 314 V C -1.377 174.576 176.094 -0.235 0.000 1.022 314 V CA -0.779 61.308 62.300 -0.355 0.000 1.067 314 V CB 0.007 31.595 31.823 -0.391 0.000 0.967 314 V HN 0.608 nan 8.190 nan 0.000 0.479 315 P HA 0.319 nan 4.420 nan 0.000 0.278 315 P C -1.187 176.176 177.300 0.104 0.000 1.266 315 P CA -0.449 62.695 63.100 0.073 0.000 0.807 315 P CB 0.781 32.557 31.700 0.127 0.000 1.094 316 Y N -1.155 119.282 120.300 0.228 0.000 2.457 316 Y HA 0.585 5.135 4.550 -0.000 0.000 0.333 316 Y C 1.090 177.021 175.900 0.052 0.000 1.119 316 Y CA 0.050 58.263 58.100 0.188 0.000 1.143 316 Y CB 2.142 40.777 38.460 0.291 0.000 1.230 316 Y HN 0.270 nan 8.280 nan 0.000 0.469 317 T N -0.481 114.072 114.554 -0.002 0.000 2.932 317 T HA 0.192 4.542 4.350 0.000 0.000 0.318 317 T C 0.409 174.972 174.700 -0.228 0.000 1.265 317 T CA -0.268 61.610 62.100 -0.371 0.000 1.036 317 T CB 0.962 69.335 68.868 -0.825 0.000 1.209 317 T HN 0.751 nan 8.240 nan 0.000 0.484 318 T N 0.749 115.129 114.554 -0.291 0.000 3.100 318 T HA 0.215 4.565 4.350 0.000 0.000 0.253 318 T C 0.931 175.561 174.700 -0.117 0.000 1.118 318 T CA -0.112 61.909 62.100 -0.132 0.000 1.058 318 T CB -0.100 68.701 68.868 -0.111 0.000 0.953 318 T HN 0.560 nan 8.240 nan 0.000 0.515 319 R N 2.589 122.955 120.500 -0.223 0.000 2.623 319 R HA 0.199 4.539 4.340 0.000 0.000 0.271 319 R C -2.637 173.679 176.300 0.027 0.000 1.043 319 R CA -1.483 54.554 56.100 -0.106 0.000 1.083 319 R CB 0.044 30.260 30.300 -0.141 0.000 0.974 319 R HN 0.130 nan 8.270 nan 0.000 0.436 320 P HA 0.102 nan 4.420 nan 0.000 0.271 320 P C -2.458 174.730 177.300 -0.186 0.000 1.216 320 P CA -1.130 61.926 63.100 -0.073 0.000 0.771 320 P CB 0.385 32.045 31.700 -0.067 0.000 0.864 321 P HA 0.136 nan 4.420 nan 0.000 0.271 321 P C 0.073 177.162 177.300 -0.351 0.000 1.216 321 P CA 0.009 62.611 63.100 -0.830 0.000 0.776 321 P CB 0.897 31.787 31.700 -1.351 0.000 0.881 322 R N 1.223 121.592 120.500 -0.218 0.000 2.840 322 R HA 0.207 4.547 4.340 0.000 0.000 0.282 322 R C 1.960 178.194 176.300 -0.111 0.000 1.133 322 R CA -0.059 55.977 56.100 -0.106 0.000 1.208 322 R CB -0.288 29.993 30.300 -0.031 0.000 1.160 322 R HN 0.408 nan 8.270 nan 0.000 0.576 323 K N 0.483 120.844 120.400 -0.064 0.000 2.147 323 K HA -0.137 4.183 4.320 0.000 0.000 0.205 323 K C 1.901 178.480 176.600 -0.035 0.000 1.049 323 K CA 2.231 58.488 56.287 -0.050 0.000 0.936 323 K CB -0.805 31.676 32.500 -0.031 0.000 0.722 323 K HN 0.726 nan 8.250 nan 0.000 0.446 324 S N 0.168 115.857 115.700 -0.018 0.000 2.593 324 S HA 0.103 4.573 4.470 0.000 0.000 0.217 324 S C 0.138 174.755 174.600 0.027 0.000 0.966 324 S CA -0.286 57.917 58.200 0.006 0.000 0.914 324 S CB -0.151 63.059 63.200 0.017 0.000 0.776 324 S HN 0.698 nan 8.310 nan 0.000 0.523 325 E N 0.388 120.602 120.200 0.023 0.000 2.235 325 E HA 0.652 5.002 4.350 0.000 0.000 0.265 325 E C -0.459 176.189 176.600 0.080 0.000 0.940 325 E CA -0.592 55.865 56.400 0.094 0.000 0.819 325 E CB 1.270 31.096 29.700 0.210 0.000 1.206 325 E HN 0.346 nan 8.360 nan 0.000 0.409 326 E N 1.580 121.870 120.200 0.151 0.000 2.176 326 E HA 0.175 4.525 4.350 0.000 0.000 0.267 326 E C -0.983 175.752 176.600 0.224 0.000 0.893 326 E CA -0.934 55.544 56.400 0.130 0.000 0.761 326 E CB 1.303 31.046 29.700 0.072 0.000 1.133 326 E HN 0.521 nan 8.360 nan 0.000 0.409 327 D N 1.238 121.787 120.400 0.249 0.000 2.502 327 D HA 0.324 4.964 4.640 0.000 0.000 0.249 327 D C 1.364 177.721 176.300 0.096 0.000 1.188 327 D CA 2.358 56.538 54.000 0.299 0.000 0.890 327 D CB 0.058 41.020 40.800 0.270 0.000 1.140 327 D HN 1.079 nan 8.370 nan 0.000 0.505 328 G N 3.695 112.424 108.800 -0.118 0.000 2.179 328 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 328 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 328 G C 1.048 175.790 174.900 -0.263 0.000 0.990 328 G CA 0.509 45.404 45.100 -0.341 0.000 0.646 328 G HN 0.575 nan 8.290 nan 0.000 0.517 329 K N 0.379 120.694 120.400 -0.141 0.000 2.157 329 K HA 0.072 4.392 4.320 0.000 0.000 0.207 329 K C 2.227 178.738 176.600 -0.148 0.000 1.030 329 K CA 1.204 57.433 56.287 -0.097 0.000 0.965 329 K CB -0.042 32.449 32.500 -0.014 0.000 0.877 329 K HN 0.326 nan 8.250 nan 0.000 0.460 330 E N -1.100 119.024 120.200 -0.128 0.000 2.389 330 E HA 0.032 4.382 4.350 0.000 0.000 0.199 330 E C -0.243 175.954 176.600 -0.673 0.000 0.978 330 E CA 0.208 56.438 56.400 -0.282 0.000 0.912 330 E CB 0.285 29.907 29.700 -0.131 0.000 0.907 330 E HN 0.189 nan 8.360 nan 0.000 0.494 331 Y N -0.440 119.640 120.300 -0.366 0.000 2.597 331 Y HA 0.399 4.949 4.550 0.000 0.000 0.340 331 Y C -0.803 174.585 175.900 -0.855 0.000 1.097 331 Y CA -1.031 56.680 58.100 -0.648 0.000 1.037 331 Y CB 1.435 39.335 38.460 -0.933 0.000 1.305 331 Y HN -0.119 nan 8.280 nan 0.000 0.463 332 H N 1.492 120.241 119.070 -0.535 0.000 2.594 332 H HA 0.377 4.933 4.556 0.000 0.000 0.304 332 H C -1.359 173.731 175.328 -0.395 0.000 1.068 332 H CA -0.329 55.392 56.048 -0.546 0.000 1.308 332 H CB 0.486 29.572 29.762 -1.127 0.000 1.409 332 H HN 0.318 nan 8.280 nan 0.000 0.460 333 F N 5.176 125.190 119.950 0.106 0.000 2.391 333 F HA 0.291 4.818 4.527 0.000 0.000 0.359 333 F C 0.432 176.290 175.800 0.096 0.000 1.122 333 F CA -0.695 57.346 58.000 0.069 0.000 1.120 333 F CB 0.347 39.366 39.000 0.031 0.000 1.142 333 F HN 0.387 nan 8.300 nan 0.000 0.483 334 I N -0.795 119.914 120.570 0.233 0.000 3.145 334 I HA 0.747 4.917 4.170 0.000 0.000 0.313 334 I C -0.170 176.016 176.117 0.114 0.000 1.122 334 I CA -1.137 60.274 61.300 0.185 0.000 0.987 334 I CB 2.039 40.175 38.000 0.226 0.000 1.236 334 I HN 0.422 nan 8.210 nan 0.000 0.453 335 S N 0.205 115.954 115.700 0.082 0.000 2.632 335 S HA 0.213 4.683 4.470 0.000 0.000 0.267 335 S C 1.082 175.701 174.600 0.031 0.000 1.276 335 S CA 0.190 58.418 58.200 0.046 0.000 0.998 335 S CB 1.121 64.342 63.200 0.036 0.000 0.953 335 S HN 0.889 nan 8.310 nan 0.000 0.547 336 T N -1.322 113.239 114.554 0.012 0.000 2.995 336 T HA 0.021 4.371 4.350 0.000 0.000 0.269 336 T C 1.125 175.827 174.700 0.003 0.000 1.091 336 T CA 1.031 63.131 62.100 0.000 0.000 1.128 336 T CB -0.509 68.355 68.868 -0.007 0.000 0.891 336 T HN 0.668 nan 8.240 nan 0.000 0.492 337 E N 1.651 121.855 120.200 0.007 0.000 2.028 337 E HA -0.023 4.327 4.350 0.000 0.000 0.190 337 E C 2.182 178.784 176.600 0.004 0.000 0.984 337 E CA 1.247 57.649 56.400 0.004 0.000 0.800 337 E CB -0.279 29.424 29.700 0.004 0.000 0.758 337 E HN 0.752 nan 8.360 nan 0.000 0.448 338 E N 0.305 120.513 120.200 0.013 0.000 2.038 338 E HA -0.300 4.050 4.350 0.000 0.000 0.195 338 E C 2.011 178.622 176.600 0.017 0.000 1.000 338 E CA 1.644 58.051 56.400 0.012 0.000 0.803 338 E CB -0.133 29.585 29.700 0.031 0.000 0.750 338 E HN 0.122 nan 8.360 nan 0.000 0.448 339 M N 0.582 120.209 119.600 0.045 0.000 2.089 339 M HA -0.201 4.279 4.480 0.000 0.000 0.257 339 M C 2.129 178.448 176.300 0.031 0.000 1.071 339 M CA 2.436 57.780 55.300 0.073 0.000 1.096 339 M CB -0.711 31.906 32.600 0.029 0.000 1.330 339 M HN 0.147 nan 8.290 nan 0.000 0.403 340 T N 0.299 114.848 114.554 -0.009 0.000 2.759 340 T HA -0.141 4.209 4.350 0.000 0.000 0.269 340 T C 1.914 176.592 174.700 -0.037 0.000 1.042 340 T CA 1.613 63.692 62.100 -0.035 0.000 1.140 340 T CB -0.294 68.560 68.868 -0.023 0.000 0.864 340 T HN 0.449 nan 8.240 nan 0.000 0.455 341 R N 0.969 121.453 120.500 -0.027 0.000 2.062 341 R HA -0.029 4.311 4.340 0.000 0.000 0.231 341 R C 2.483 178.745 176.300 -0.063 0.000 1.136 341 R CA 1.289 57.365 56.100 -0.040 0.000 0.948 341 R CB -0.333 29.944 30.300 -0.038 0.000 0.845 341 R HN 0.326 nan 8.270 nan 0.000 0.430 342 N N 0.983 119.639 118.700 -0.073 0.000 2.094 342 N HA -0.184 4.556 4.740 0.000 0.000 0.191 342 N C 1.852 177.294 175.510 -0.114 0.000 1.023 342 N CA 1.365 54.313 53.050 -0.170 0.000 0.857 342 N CB -0.281 38.060 38.487 -0.244 0.000 1.013 342 N HN 0.228 nan 8.380 nan 0.000 0.426 343 I N 0.549 121.110 120.570 -0.014 0.000 2.252 343 I HA -0.196 3.974 4.170 0.000 0.000 0.245 343 I C 1.887 177.936 176.117 -0.114 0.000 1.102 343 I CA 0.880 62.093 61.300 -0.145 0.000 1.385 343 I CB -0.125 37.598 38.000 -0.461 0.000 1.064 343 I HN 0.030 nan 8.210 nan 0.000 0.414 344 S N 0.650 116.302 115.700 -0.079 0.000 2.423 344 S HA -0.020 4.450 4.470 0.000 0.000 0.231 344 S C 1.872 176.457 174.600 -0.025 0.000 1.014 344 S CA 1.020 59.197 58.200 -0.039 0.000 0.965 344 S CB -0.187 62.994 63.200 -0.030 0.000 0.785 344 S HN 0.508 nan 8.310 nan 0.000 0.495 345 A N 1.375 124.168 122.820 -0.044 0.000 2.302 345 A HA 0.202 4.522 4.320 0.000 0.000 0.219 345 A C 0.533 178.103 177.584 -0.023 0.000 1.243 345 A CA -0.277 51.735 52.037 -0.042 0.000 0.856 345 A CB -0.400 18.558 19.000 -0.071 0.000 0.893 345 A HN 0.418 nan 8.150 nan 0.000 0.491 346 N N 0.186 118.894 118.700 0.014 0.000 2.725 346 N HA -0.163 4.577 4.740 0.000 0.000 0.251 346 N C 0.295 175.887 175.510 0.137 0.000 1.031 346 N CA 1.161 54.276 53.050 0.109 0.000 0.720 346 N CB -0.921 37.635 38.487 0.115 0.000 0.930 346 N HN 0.789 nan 8.380 nan 0.000 0.543 347 E N -1.088 119.087 120.200 -0.041 0.000 2.478 347 E HA 0.036 4.386 4.350 0.000 0.000 0.194 347 E C -0.224 176.192 176.600 -0.308 0.000 1.045 347 E CA 0.373 56.663 56.400 -0.184 0.000 0.868 347 E CB 0.214 29.609 29.700 -0.509 0.000 0.885 347 E HN 0.234 nan 8.360 nan 0.000 0.505 348 F N 0.655 120.620 119.950 0.025 0.000 2.427 348 F HA 0.123 4.650 4.527 -0.000 0.000 0.346 348 F C 0.858 176.364 175.800 -0.491 0.000 1.120 348 F CA -0.802 57.112 58.000 -0.144 0.000 1.033 348 F CB 1.277 40.306 39.000 0.048 0.000 1.126 348 F HN -0.127 nan 8.300 nan 0.000 0.462 349 L N 1.491 122.220 121.223 -0.823 0.000 2.046 349 L HA 0.024 4.364 4.340 0.000 0.000 0.208 349 L C 0.355 177.070 176.870 -0.258 0.000 1.077 349 L CA 1.985 56.233 54.840 -0.987 0.000 0.747 349 L CB -0.245 41.389 42.059 -0.708 0.000 0.896 349 L HN 0.669 nan 8.230 nan 0.000 0.432 350 E N -1.346 118.815 120.200 -0.065 0.000 2.335 350 E HA 0.415 4.765 4.350 0.000 0.000 0.280 350 E C -1.647 174.981 176.600 0.048 0.000 0.918 350 E CA -0.687 55.688 56.400 -0.041 0.000 0.765 350 E CB 1.386 31.034 29.700 -0.088 0.000 1.218 350 E HN 0.071 nan 8.360 nan 0.000 0.425 351 F N 0.817 120.689 119.950 -0.130 0.000 2.645 351 F HA 0.935 5.462 4.527 0.000 0.000 0.310 351 F C -0.415 175.324 175.800 -0.103 0.000 1.102 351 F CA -0.443 57.415 58.000 -0.237 0.000 0.952 351 F CB 1.794 40.510 39.000 -0.472 0.000 1.326 351 F HN 0.529 nan 8.300 nan 0.000 0.456 352 G N 0.385 109.205 108.800 0.033 0.000 2.466 352 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 352 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 352 G C -2.162 172.846 174.900 0.181 0.000 1.460 352 G CA -0.978 44.131 45.100 0.014 0.000 0.791 352 G HN 0.758 nan 8.290 nan 0.000 0.505 353 S N -0.736 115.065 115.700 0.167 0.000 2.525 353 S HA 0.725 5.195 4.470 0.000 0.000 0.290 353 S C -1.552 173.227 174.600 0.299 0.000 1.152 353 S CA -0.348 57.991 58.200 0.232 0.000 1.072 353 S CB 1.275 64.561 63.200 0.143 0.000 1.027 353 S HN 0.706 nan 8.310 nan 0.000 0.500 354 Y N 1.828 122.260 120.300 0.221 0.000 2.362 354 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 354 Y C -0.182 175.818 175.900 0.166 0.000 1.083 354 Y CA -0.656 57.516 58.100 0.120 0.000 1.073 354 Y CB 0.794 39.217 38.460 -0.062 0.000 1.211 354 Y HN 0.829 nan 8.280 nan 0.000 0.433 355 Q N 4.578 124.162 119.800 -0.359 0.000 2.434 355 Q HA -0.248 4.092 4.340 0.000 0.000 0.299 355 Q C 1.011 176.959 176.000 -0.088 0.000 1.286 355 Q CA 1.456 57.069 55.803 -0.316 0.000 0.872 355 Q CB -1.427 26.996 28.738 -0.525 0.000 1.193 355 Q HN 1.477 nan 8.270 nan 0.000 0.466 356 G N -1.149 107.642 108.800 -0.014 0.000 2.157 356 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 356 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 356 G C -0.133 174.780 174.900 0.022 0.000 0.979 356 G CA 0.141 45.245 45.100 0.007 0.000 0.650 356 G HN 0.394 nan 8.290 nan 0.000 0.529 357 N N -0.800 117.938 118.700 0.064 0.000 2.405 357 N HA 0.688 5.428 4.740 0.000 0.000 0.285 357 N C -0.713 174.794 175.510 -0.004 0.000 1.262 357 N CA -0.681 52.353 53.050 -0.026 0.000 0.773 357 N CB 1.565 39.972 38.487 -0.134 0.000 1.490 357 N HN 0.157 nan 8.380 nan 0.000 0.486 358 M N 1.071 120.574 119.600 -0.161 0.000 2.318 358 M HA 0.554 5.034 4.480 0.000 0.000 0.347 358 M C -1.668 174.437 176.300 -0.325 0.000 1.175 358 M CA -0.062 55.193 55.300 -0.076 0.000 1.075 358 M CB 0.484 33.049 32.600 -0.059 0.000 1.614 358 M HN 0.438 nan 8.290 nan 0.000 0.456 359 F N 1.686 121.629 119.950 -0.012 0.000 2.576 359 F HA 0.866 5.393 4.527 0.000 0.000 0.313 359 F C 0.395 176.124 175.800 -0.118 0.000 1.078 359 F CA -0.625 57.366 58.000 -0.015 0.000 0.921 359 F CB 2.586 41.612 39.000 0.043 0.000 1.232 359 F HN 0.644 nan 8.300 nan 0.000 0.459 360 G N 0.162 108.994 108.800 0.052 0.000 2.632 360 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 360 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 360 G C -1.960 173.080 174.900 0.232 0.000 1.465 360 G CA -0.794 44.230 45.100 -0.125 0.000 0.824 360 G HN 0.466 nan 8.290 nan 0.000 0.509 361 T N 1.614 116.326 114.554 0.263 0.000 2.770 361 T HA 0.429 4.779 4.350 0.000 0.000 0.283 361 T C 0.089 174.941 174.700 0.253 0.000 0.988 361 T CA -0.475 61.768 62.100 0.239 0.000 0.957 361 T CB 1.274 70.152 68.868 0.016 0.000 0.930 361 T HN 0.389 nan 8.240 nan 0.000 0.443 362 K N 2.520 123.014 120.400 0.157 0.000 2.276 362 K HA 0.253 4.573 4.320 0.000 0.000 0.283 362 K C 0.535 177.046 176.600 -0.149 0.000 1.044 362 K CA -0.436 55.767 56.287 -0.140 0.000 0.944 362 K CB 0.568 32.909 32.500 -0.265 0.000 1.012 362 K HN 0.432 nan 8.250 nan 0.000 0.472 363 F N 1.603 121.476 119.950 -0.128 0.000 2.063 363 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 363 F C 2.374 177.950 175.800 -0.374 0.000 1.105 363 F CA 1.762 59.620 58.000 -0.236 0.000 1.215 363 F CB -0.350 38.598 39.000 -0.086 0.000 0.972 363 F HN 0.667 nan 8.300 nan 0.000 0.483 364 E N 0.038 120.264 120.200 0.044 0.000 2.153 364 E HA -0.151 4.199 4.350 0.000 0.000 0.194 364 E C 2.035 178.639 176.600 0.008 0.000 0.988 364 E CA 1.885 58.329 56.400 0.072 0.000 0.811 364 E CB -0.618 29.116 29.700 0.057 0.000 0.746 364 E HN 0.330 nan 8.360 nan 0.000 0.466 365 T N -0.367 114.175 114.554 -0.019 0.000 2.788 365 T HA -0.109 4.241 4.350 0.000 0.000 0.268 365 T C 1.851 176.502 174.700 -0.082 0.000 1.044 365 T CA 1.358 63.455 62.100 -0.006 0.000 1.139 365 T CB -0.226 68.668 68.868 0.043 0.000 0.867 365 T HN 0.026 nan 8.240 nan 0.000 0.454 366 V N 1.194 120.999 119.914 -0.181 0.000 2.379 366 V HA -0.138 3.982 4.120 0.000 0.000 0.245 366 V C 2.441 178.370 176.094 -0.275 0.000 1.044 366 V CA 1.397 63.529 62.300 -0.279 0.000 1.036 366 V CB -0.668 30.984 31.823 -0.286 0.000 0.664 366 V HN 0.523 nan 8.190 nan 0.000 0.453 367 H N 0.393 119.468 119.070 0.008 0.000 2.353 367 H HA -0.166 4.390 4.556 0.000 0.000 0.300 367 H C 2.399 177.768 175.328 0.069 0.000 1.090 367 H CA 1.708 57.804 56.048 0.080 0.000 1.327 367 H CB -0.453 29.369 29.762 0.099 0.000 1.383 367 H HN 0.510 nan 8.280 nan 0.000 0.508 368 Q N 0.049 119.933 119.800 0.140 0.000 2.152 368 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 368 Q C 2.460 178.513 176.000 0.088 0.000 0.985 368 Q CA 1.414 57.277 55.803 0.101 0.000 0.863 368 Q CB -0.085 28.692 28.738 0.065 0.000 0.904 368 Q HN 0.446 nan 8.270 nan 0.000 0.422 369 I N -0.848 119.739 120.570 0.029 0.000 2.286 369 I HA -0.257 3.913 4.170 0.000 0.000 0.245 369 I C 1.855 178.087 176.117 0.191 0.000 1.104 369 I CA 1.216 62.541 61.300 0.043 0.000 1.397 369 I CB -0.261 37.707 38.000 -0.053 0.000 1.072 369 I HN 0.279 nan 8.210 nan 0.000 0.417 370 H N 0.332 119.545 119.070 0.238 0.000 2.389 370 H HA -0.182 4.374 4.556 0.000 0.000 0.299 370 H C 2.243 177.770 175.328 0.331 0.000 1.081 370 H CA 1.136 57.397 56.048 0.354 0.000 1.345 370 H CB 0.100 30.007 29.762 0.242 0.000 1.393 370 H HN 0.197 nan 8.280 nan 0.000 0.520 371 K N 1.262 121.859 120.400 0.329 0.000 2.103 371 K HA -0.184 4.136 4.320 0.000 0.000 0.207 371 K C 1.454 178.142 176.600 0.147 0.000 1.048 371 K CA 1.556 57.969 56.287 0.209 0.000 0.930 371 K CB 0.136 32.726 32.500 0.150 0.000 0.716 371 K HN 0.383 nan 8.250 nan 0.000 0.444 372 Q N 0.303 120.180 119.800 0.129 0.000 2.373 372 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 372 Q C -0.662 175.342 176.000 0.007 0.000 0.942 372 Q CA 0.307 56.145 55.803 0.060 0.000 0.953 372 Q CB -0.031 28.736 28.738 0.050 0.000 1.022 372 Q HN 0.408 nan 8.270 nan 0.000 0.502 373 N N 0.618 119.328 118.700 0.016 0.000 2.735 373 N HA -0.188 4.552 4.740 0.000 0.000 0.248 373 N C -1.254 174.068 175.510 -0.314 0.000 1.083 373 N CA 0.664 53.511 53.050 -0.337 0.000 0.703 373 N CB -0.645 37.580 38.487 -0.437 0.000 1.005 373 N HN 0.238 nan 8.380 nan 0.000 0.550 374 K N 0.076 120.523 120.400 0.080 0.000 2.258 374 K HA 0.552 4.872 4.320 0.000 0.000 0.236 374 K C -0.054 176.787 176.600 0.402 0.000 1.008 374 K CA -1.028 55.332 56.287 0.122 0.000 0.869 374 K CB 1.586 34.129 32.500 0.072 0.000 1.171 374 K HN -0.103 nan 8.250 nan 0.000 0.447 375 I N 1.880 122.607 120.570 0.262 0.000 2.371 375 I HA 0.166 4.336 4.170 0.000 0.000 0.290 375 I C 0.395 176.708 176.117 0.327 0.000 1.028 375 I CA -0.482 61.039 61.300 0.368 0.000 1.345 375 I CB 0.515 38.628 38.000 0.190 0.000 1.407 375 I HN 0.654 nan 8.210 nan 0.000 0.501 376 A N 8.035 131.037 122.820 0.304 0.000 2.366 376 A HA 0.609 4.929 4.320 0.000 0.000 0.272 376 A C 0.019 177.723 177.584 0.200 0.000 1.135 376 A CA -0.407 51.718 52.037 0.147 0.000 0.804 376 A CB 0.197 19.155 19.000 -0.071 0.000 1.064 376 A HN 0.657 nan 8.150 nan 0.000 0.499 377 I N 3.359 124.035 120.570 0.177 0.000 2.312 377 I HA 0.240 4.410 4.170 0.000 0.000 0.290 377 I C -0.644 175.575 176.117 0.170 0.000 1.008 377 I CA -0.062 61.326 61.300 0.147 0.000 1.226 377 I CB 0.950 39.002 38.000 0.086 0.000 1.371 377 I HN 0.459 nan 8.210 nan 0.000 0.468 378 L N 6.039 127.332 121.223 0.116 0.000 2.298 378 L HA 0.389 4.729 4.340 0.000 0.000 0.284 378 L C -0.865 176.048 176.870 0.071 0.000 1.013 378 L CA -0.644 54.251 54.840 0.092 0.000 0.824 378 L CB 1.418 43.508 42.059 0.052 0.000 1.221 378 L HN 0.479 nan 8.230 nan 0.000 0.418 379 D N 5.095 125.557 120.400 0.103 0.000 2.499 379 D HA 0.368 5.008 4.640 0.000 0.000 0.225 379 D C 0.026 176.321 176.300 -0.009 0.000 1.124 379 D CA 0.025 54.035 54.000 0.018 0.000 0.938 379 D CB 0.693 41.488 40.800 -0.008 0.000 1.014 379 D HN 0.372 nan 8.370 nan 0.000 0.517 380 I N -2.497 118.051 120.570 -0.037 0.000 2.982 380 I HA 0.554 4.724 4.170 0.000 0.000 0.312 380 I C 0.176 176.233 176.117 -0.099 0.000 1.041 380 I CA -0.968 60.293 61.300 -0.065 0.000 1.053 380 I CB 1.876 39.838 38.000 -0.065 0.000 1.248 380 I HN -0.232 nan 8.210 nan 0.000 0.471 381 E N 2.649 122.775 120.200 -0.123 0.000 2.349 381 E HA 0.246 4.596 4.350 0.000 0.000 0.265 381 E C -1.926 174.540 176.600 -0.224 0.000 1.064 381 E CA -1.856 54.453 56.400 -0.152 0.000 0.886 381 E CB 0.986 30.601 29.700 -0.143 0.000 1.036 381 E HN 0.441 nan 8.360 nan 0.000 0.413 382 P HA -0.194 nan 4.420 nan 0.000 0.216 382 P C 1.327 178.217 177.300 -0.682 0.000 1.150 382 P CA 1.460 64.169 63.100 -0.651 0.000 0.837 382 P CB 0.240 31.338 31.700 -1.004 0.000 0.786 383 Q N -0.763 118.809 119.800 -0.380 0.000 2.291 383 Q HA -0.078 4.262 4.340 0.000 0.000 0.205 383 Q C 1.146 177.056 176.000 -0.151 0.000 0.970 383 Q CA 1.737 57.438 55.803 -0.169 0.000 0.876 383 Q CB -1.879 26.827 28.738 -0.054 0.000 0.935 383 Q HN 0.173 nan 8.270 nan 0.000 0.455 384 T N 1.857 116.305 114.554 -0.177 0.000 3.072 384 T HA 0.096 4.446 4.350 0.000 0.000 0.266 384 T C 1.871 176.486 174.700 -0.141 0.000 1.127 384 T CA 0.361 62.386 62.100 -0.125 0.000 1.107 384 T CB -0.112 68.686 68.868 -0.115 0.000 0.910 384 T HN 0.185 nan 8.240 nan 0.000 0.513 385 L N 0.611 121.664 121.223 -0.283 0.000 2.083 385 L HA -0.084 4.256 4.340 0.000 0.000 0.209 385 L C 2.583 179.296 176.870 -0.262 0.000 1.083 385 L CA 1.051 55.661 54.840 -0.384 0.000 0.752 385 L CB -0.423 41.101 42.059 -0.892 0.000 0.899 385 L HN 0.138 nan 8.230 nan 0.000 0.433 386 K N 0.352 120.639 120.400 -0.189 0.000 2.286 386 K HA -0.156 4.164 4.320 0.000 0.000 0.203 386 K C 1.621 178.293 176.600 0.121 0.000 1.045 386 K CA 1.393 57.732 56.287 0.088 0.000 0.935 386 K CB 0.001 32.563 32.500 0.102 0.000 0.737 386 K HN 0.319 nan 8.250 nan 0.000 0.460 387 I N -1.268 119.351 120.570 0.081 0.000 4.312 387 I HA -0.057 4.113 4.170 0.000 0.000 0.324 387 I C 1.213 177.420 176.117 0.151 0.000 1.298 387 I CA 0.056 61.435 61.300 0.131 0.000 1.231 387 I CB 0.822 38.910 38.000 0.147 0.000 1.152 387 I HN -0.047 nan 8.210 nan 0.000 0.421 388 V N -1.734 118.248 119.914 0.113 0.000 3.506 388 V HA 0.151 4.271 4.120 0.000 0.000 0.263 388 V C 1.388 177.564 176.094 0.136 0.000 1.203 388 V CA 0.195 62.574 62.300 0.131 0.000 1.133 388 V CB -0.604 31.275 31.823 0.094 0.000 0.802 388 V HN 0.204 nan 8.190 nan 0.000 0.459 389 R N 2.661 123.246 120.500 0.141 0.000 3.701 389 R HA 0.339 4.679 4.340 0.000 0.000 0.210 389 R C -0.069 176.305 176.300 0.123 0.000 1.598 389 R CA 0.528 56.717 56.100 0.149 0.000 1.427 389 R CB -0.336 30.089 30.300 0.210 0.000 1.339 389 R HN 0.764 nan 8.270 nan 0.000 0.720 390 T N -2.361 112.256 114.554 0.106 0.000 2.916 390 T HA 0.463 4.813 4.350 0.000 0.000 0.292 390 T C 1.153 175.886 174.700 0.054 0.000 1.055 390 T CA -0.481 61.667 62.100 0.079 0.000 1.009 390 T CB 1.942 70.860 68.868 0.083 0.000 1.118 390 T HN 0.189 nan 8.240 nan 0.000 0.497 391 A N 0.558 123.397 122.820 0.031 0.000 1.908 391 A HA -0.102 4.218 4.320 0.000 0.000 0.218 391 A C 2.165 179.738 177.584 -0.020 0.000 1.181 391 A CA 2.070 54.110 52.037 0.005 0.000 0.627 391 A CB -1.120 17.880 19.000 -0.001 0.000 0.818 391 A HN 1.039 nan 8.150 nan 0.000 0.445 392 E N -0.196 120.002 120.200 -0.003 0.000 2.058 392 E HA -0.192 4.158 4.350 0.000 0.000 0.194 392 E C 1.849 178.428 176.600 -0.036 0.000 0.997 392 E CA 1.443 57.834 56.400 -0.017 0.000 0.801 392 E CB -0.196 29.518 29.700 0.022 0.000 0.746 392 E HN 0.649 nan 8.360 nan 0.000 0.450 393 L N -0.022 121.225 121.223 0.041 0.000 2.270 393 L HA 0.039 4.379 4.340 0.000 0.000 0.210 393 L C 1.125 177.987 176.870 -0.014 0.000 1.104 393 L CA 0.112 54.998 54.840 0.076 0.000 0.804 393 L CB 0.071 42.249 42.059 0.198 0.000 0.937 393 L HN -0.032 nan 8.230 nan 0.000 0.450 394 S N 0.395 116.090 115.700 -0.008 0.000 3.405 394 S HA -0.083 4.387 4.470 0.000 0.000 0.373 394 S C -2.153 172.502 174.600 0.092 0.000 0.939 394 S CA -0.278 57.924 58.200 0.004 0.000 1.295 394 S CB -0.994 62.150 63.200 -0.093 0.000 0.919 394 S HN 0.244 nan 8.310 nan 0.000 0.535 395 P HA 0.375 nan 4.420 nan 0.000 0.278 395 P C -0.445 177.033 177.300 0.296 0.000 1.238 395 P CA -0.537 62.702 63.100 0.232 0.000 0.794 395 P CB 0.590 32.402 31.700 0.187 0.000 0.955 396 F N 3.380 123.482 119.950 0.253 0.000 2.361 396 F HA 0.439 4.966 4.527 0.000 0.000 0.364 396 F C -0.157 175.787 175.800 0.240 0.000 1.120 396 F CA -0.860 57.295 58.000 0.257 0.000 1.102 396 F CB 0.255 39.495 39.000 0.400 0.000 1.183 396 F HN 0.109 nan 8.300 nan 0.000 0.476 397 I N 7.458 127.922 120.570 -0.177 0.000 2.307 397 I HA 0.299 4.469 4.170 0.000 0.000 0.289 397 I C -0.946 175.094 176.117 -0.127 0.000 1.021 397 I CA -0.764 60.517 61.300 -0.032 0.000 1.224 397 I CB 1.097 39.164 38.000 0.113 0.000 1.376 397 I HN 0.204 nan 8.210 nan 0.000 0.470 398 V N 6.925 126.796 119.914 -0.072 0.000 2.417 398 V HA 0.322 4.442 4.120 0.000 0.000 0.291 398 V C -0.415 175.565 176.094 -0.190 0.000 1.024 398 V CA -0.726 61.511 62.300 -0.106 0.000 0.861 398 V CB 1.692 33.517 31.823 0.002 0.000 0.985 398 V HN 0.424 nan 8.190 nan 0.000 0.436 399 F N 6.200 125.821 119.950 -0.549 0.000 2.408 399 F HA 0.639 5.166 4.527 0.000 0.000 0.344 399 F C -0.269 175.324 175.800 -0.345 0.000 1.112 399 F CA -0.832 56.754 58.000 -0.689 0.000 1.096 399 F CB 0.858 39.056 39.000 -1.336 0.000 1.129 399 F HN 0.254 nan 8.300 nan 0.000 0.486 400 I N 6.538 126.528 120.570 -0.967 0.000 2.354 400 I HA 0.378 4.548 4.170 0.000 0.000 0.286 400 I C 0.176 175.732 176.117 -0.934 0.000 1.007 400 I CA -0.626 60.260 61.300 -0.690 0.000 1.167 400 I CB 0.511 38.261 38.000 -0.416 0.000 1.320 400 I HN 0.703 nan 8.210 nan 0.000 0.458 401 A N 9.761 132.228 122.820 -0.588 0.000 2.302 401 A HA 0.788 5.108 4.320 0.000 0.000 0.285 401 A C -2.318 175.148 177.584 -0.197 0.000 1.105 401 A CA -1.261 50.579 52.037 -0.328 0.000 0.816 401 A CB 0.150 19.139 19.000 -0.018 0.000 1.067 401 A HN 0.462 nan 8.150 nan 0.000 0.489 402 P HA 0.095 nan 4.420 nan 0.000 0.272 402 P C 0.366 177.629 177.300 -0.062 0.000 1.240 402 P CA -0.005 63.040 63.100 -0.093 0.000 0.791 402 P CB 0.200 31.864 31.700 -0.061 0.000 0.978 403 T N 0.634 115.152 114.554 -0.060 0.000 2.908 403 T HA -0.008 4.342 4.350 0.000 0.000 0.325 403 T C 0.506 175.191 174.700 -0.026 0.000 1.092 403 T CA 0.470 62.543 62.100 -0.044 0.000 1.125 403 T CB -0.464 68.375 68.868 -0.047 0.000 1.016 403 T HN 0.544 nan 8.240 nan 0.000 0.550 404 D N 1.178 121.567 120.400 -0.018 0.000 2.563 404 D HA 0.150 4.790 4.640 0.000 0.000 0.237 404 D C 0.424 176.719 176.300 -0.008 0.000 1.282 404 D CA -0.388 53.608 54.000 -0.007 0.000 0.816 404 D CB -0.041 40.761 40.800 0.002 0.000 1.066 404 D HN 0.747 nan 8.370 nan 0.000 0.501 405 Q N -0.524 119.267 119.800 -0.014 0.000 2.712 405 Q HA 0.598 4.938 4.340 0.000 0.000 0.267 405 Q C 0.589 176.578 176.000 -0.017 0.000 1.062 405 Q CA -0.793 55.002 55.803 -0.014 0.000 0.888 405 Q CB 1.282 30.011 28.738 -0.015 0.000 1.374 405 Q HN 0.067 nan 8.270 nan 0.000 0.498 406 G N 0.124 108.914 108.800 -0.016 0.000 2.645 406 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 406 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 406 G C -0.655 174.237 174.900 -0.014 0.000 1.331 406 G CA -0.234 44.856 45.100 -0.017 0.000 0.890 406 G HN 0.797 nan 8.290 nan 0.000 0.572 407 T N 1.912 116.457 114.554 -0.014 0.000 2.814 407 T HA 0.426 4.776 4.350 0.000 0.000 0.297 407 T C 0.526 175.220 174.700 -0.011 0.000 0.956 407 T CA -0.045 62.048 62.100 -0.011 0.000 1.123 407 T CB 1.241 70.102 68.868 -0.011 0.000 0.902 407 T HN 0.504 nan 8.240 nan 0.000 0.528 408 Q N 3.445 123.241 119.800 -0.007 0.000 3.026 408 Q HA 0.117 4.457 4.340 0.000 0.000 0.258 408 Q C 0.980 176.978 176.000 -0.005 0.000 1.388 408 Q CA -0.165 55.634 55.803 -0.005 0.000 1.000 408 Q CB -0.776 27.961 28.738 -0.002 0.000 1.634 408 Q HN 0.872 nan 8.270 nan 0.000 0.571 409 T N -2.557 111.993 114.554 -0.007 0.000 2.788 409 T HA 0.143 4.493 4.350 0.000 0.000 0.287 409 T C 1.256 175.953 174.700 -0.004 0.000 1.007 409 T CA -0.633 61.464 62.100 -0.006 0.000 1.005 409 T CB 1.362 70.225 68.868 -0.009 0.000 1.012 409 T HN 0.224 nan 8.240 nan 0.000 0.530 410 E N 0.766 120.965 120.200 -0.002 0.000 2.110 410 E HA -0.118 4.232 4.350 0.000 0.000 0.193 410 E C 2.438 179.038 176.600 -0.000 0.000 0.988 410 E CA 1.486 57.886 56.400 -0.000 0.000 0.804 410 E CB -0.862 28.838 29.700 0.001 0.000 0.745 410 E HN 0.830 nan 8.360 nan 0.000 0.458 411 A N 1.300 124.119 122.820 -0.003 0.000 1.877 411 A HA -0.155 4.165 4.320 0.000 0.000 0.216 411 A C 2.254 179.835 177.584 -0.006 0.000 1.186 411 A CA 1.246 53.281 52.037 -0.004 0.000 0.620 411 A CB -0.605 18.391 19.000 -0.007 0.000 0.822 411 A HN 0.240 nan 8.150 nan 0.000 0.443 412 L N 0.059 121.277 121.223 -0.009 0.000 2.046 412 L HA -0.203 4.137 4.340 0.000 0.000 0.208 412 L C 2.463 179.331 176.870 -0.003 0.000 1.077 412 L CA 2.345 57.178 54.840 -0.011 0.000 0.747 412 L CB -0.782 41.268 42.059 -0.014 0.000 0.896 412 L HN 0.523 nan 8.230 nan 0.000 0.432 413 Q N -1.243 118.557 119.800 0.001 0.000 2.170 413 Q HA -0.270 4.070 4.340 0.000 0.000 0.203 413 Q C 2.209 178.215 176.000 0.011 0.000 0.976 413 Q CA 1.610 57.417 55.803 0.007 0.000 0.858 413 Q CB -0.187 28.555 28.738 0.007 0.000 0.907 413 Q HN 0.527 nan 8.270 nan 0.000 0.433 414 Q N 0.859 120.665 119.800 0.009 0.000 2.083 414 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 414 Q C 1.824 177.834 176.000 0.017 0.000 0.969 414 Q CA 0.904 56.715 55.803 0.014 0.000 0.838 414 Q CB -0.260 28.484 28.738 0.011 0.000 0.900 414 Q HN 0.316 nan 8.270 nan 0.000 0.436 415 L N 0.546 121.774 121.223 0.009 0.000 2.079 415 L HA -0.201 4.139 4.340 0.000 0.000 0.210 415 L C 1.901 178.783 176.870 0.019 0.000 1.081 415 L CA 1.962 56.806 54.840 0.007 0.000 0.752 415 L CB -0.501 41.551 42.059 -0.010 0.000 0.896 415 L HN 0.328 nan 8.230 nan 0.000 0.433 416 Q N -1.518 118.295 119.800 0.022 0.000 2.123 416 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 416 Q C 2.300 178.332 176.000 0.054 0.000 0.966 416 Q CA 1.529 57.355 55.803 0.038 0.000 0.845 416 Q CB -0.051 28.703 28.738 0.028 0.000 0.907 416 Q HN 0.295 nan 8.270 nan 0.000 0.439 417 K N 0.724 121.150 120.400 0.042 0.000 2.026 417 K HA -0.147 4.173 4.320 0.000 0.000 0.208 417 K C 1.602 178.238 176.600 0.059 0.000 1.048 417 K CA 1.685 57.999 56.287 0.045 0.000 0.929 417 K CB -0.597 31.923 32.500 0.033 0.000 0.713 417 K HN 0.382 nan 8.250 nan 0.000 0.439 418 D N -0.137 120.298 120.400 0.057 0.000 2.097 418 D HA -0.110 4.530 4.640 0.000 0.000 0.195 418 D C 2.047 178.414 176.300 0.112 0.000 0.989 418 D CA 1.798 55.840 54.000 0.070 0.000 0.827 418 D CB -0.700 40.132 40.800 0.053 0.000 0.966 418 D HN 0.313 nan 8.370 nan 0.000 0.456 419 S N 0.308 116.085 115.700 0.127 0.000 2.368 419 S HA -0.236 4.234 4.470 0.000 0.000 0.225 419 S C 1.878 176.657 174.600 0.299 0.000 1.030 419 S CA 1.744 60.087 58.200 0.237 0.000 0.999 419 S CB -0.064 63.239 63.200 0.171 0.000 0.844 419 S HN 0.098 nan 8.310 nan 0.000 0.459 420 E N 1.216 121.523 120.200 0.179 0.000 2.150 420 E HA 0.107 4.457 4.350 0.000 0.000 0.193 420 E C 1.961 178.610 176.600 0.082 0.000 0.985 420 E CA 1.310 57.784 56.400 0.123 0.000 0.814 420 E CB -0.755 28.997 29.700 0.086 0.000 0.752 420 E HN 0.555 nan 8.360 nan 0.000 0.466 421 A N 0.551 123.424 122.820 0.089 0.000 1.933 421 A HA -0.111 4.209 4.320 0.000 0.000 0.218 421 A C 2.294 179.940 177.584 0.103 0.000 1.175 421 A CA 1.455 53.537 52.037 0.074 0.000 0.628 421 A CB -0.654 18.389 19.000 0.070 0.000 0.814 421 A HN 0.358 nan 8.150 nan 0.000 0.444 422 I N -1.149 119.519 120.570 0.162 0.000 2.179 422 I HA -0.238 3.932 4.170 0.000 0.000 0.242 422 I C 2.725 178.932 176.117 0.151 0.000 1.088 422 I CA 1.584 63.033 61.300 0.249 0.000 1.357 422 I CB -0.355 37.837 38.000 0.320 0.000 1.051 422 I HN 0.338 nan 8.210 nan 0.000 0.409 423 R N 0.468 120.916 120.500 -0.087 0.000 2.073 423 R HA -0.185 4.155 4.340 0.000 0.000 0.234 423 R C 2.525 178.773 176.300 -0.086 0.000 1.134 423 R CA 1.907 57.791 56.100 -0.360 0.000 0.952 423 R CB -0.289 29.708 30.300 -0.505 0.000 0.850 423 R HN 0.198 nan 8.270 nan 0.000 0.433 424 S N 0.197 115.873 115.700 -0.041 0.000 2.370 424 S HA -0.220 4.250 4.470 0.000 0.000 0.226 424 S C 1.869 176.430 174.600 -0.066 0.000 1.033 424 S CA 1.677 59.856 58.200 -0.036 0.000 1.011 424 S CB -0.085 63.104 63.200 -0.017 0.000 0.852 424 S HN 0.478 nan 8.310 nan 0.000 0.457 425 Q N -1.455 118.300 119.800 -0.075 0.000 2.137 425 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 425 Q C 0.705 176.481 176.000 -0.374 0.000 0.960 425 Q CA 1.145 56.816 55.803 -0.219 0.000 0.847 425 Q CB -0.007 28.580 28.738 -0.251 0.000 0.915 425 Q HN 0.707 nan 8.270 nan 0.000 0.448 426 Y N -0.732 119.509 120.300 -0.099 0.000 2.524 426 Y HA 0.358 4.908 4.550 0.000 0.000 0.266 426 Y C 1.641 177.075 175.900 -0.776 0.000 1.180 426 Y CA 0.075 58.029 58.100 -0.245 0.000 1.244 426 Y CB 0.086 38.445 38.460 -0.167 0.000 1.125 426 Y HN 0.220 nan 8.280 nan 0.000 0.524 427 A N 0.681 123.226 122.820 -0.458 0.000 1.915 427 A HA -0.357 3.963 4.320 0.000 0.000 0.220 427 A C 1.897 179.178 177.584 -0.505 0.000 1.198 427 A CA 2.624 54.374 52.037 -0.479 0.000 0.647 427 A CB -1.219 17.703 19.000 -0.131 0.000 0.825 427 A HN 0.788 nan 8.150 nan 0.000 0.456 428 H N -3.851 114.998 119.070 -0.369 0.000 2.518 428 H HA -0.104 4.452 4.556 0.000 0.000 0.292 428 H C 1.470 176.570 175.328 -0.380 0.000 1.068 428 H CA 1.646 57.495 56.048 -0.332 0.000 1.275 428 H CB -0.539 29.022 29.762 -0.334 0.000 1.375 428 H HN 0.564 nan 8.280 nan 0.000 0.563 429 Y N -0.016 119.778 120.300 -0.844 0.000 2.544 429 Y HA 0.111 4.661 4.550 0.000 0.000 0.286 429 Y C 0.107 175.863 175.900 -0.240 0.000 1.141 429 Y CA -0.290 57.493 58.100 -0.528 0.000 1.299 429 Y CB 0.145 38.310 38.460 -0.490 0.000 1.030 429 Y HN 0.107 nan 8.280 nan 0.000 0.543 430 F N 0.634 120.595 119.950 0.019 0.000 2.394 430 F HA 0.178 4.705 4.527 0.000 0.000 0.340 430 F C 1.216 176.967 175.800 -0.081 0.000 1.105 430 F CA -1.602 56.385 58.000 -0.021 0.000 1.124 430 F CB 0.582 39.581 39.000 -0.001 0.000 1.145 430 F HN 0.018 nan 8.300 nan 0.000 0.505 431 D N 1.196 121.592 120.400 -0.008 0.000 2.213 431 D HA 0.018 4.658 4.640 0.000 0.000 0.205 431 D C 0.031 176.270 176.300 -0.102 0.000 0.961 431 D CA 1.229 55.115 54.000 -0.189 0.000 0.853 431 D CB 0.547 40.918 40.800 -0.716 0.000 0.967 431 D HN 0.215 nan 8.370 nan 0.000 0.496 432 L N -0.051 121.121 121.223 -0.086 0.000 2.526 432 L HA 0.276 4.616 4.340 0.000 0.000 0.263 432 L C -1.535 175.356 176.870 0.035 0.000 0.943 432 L CA -0.349 54.506 54.840 0.024 0.000 0.859 432 L CB 2.499 44.604 42.059 0.077 0.000 1.313 432 L HN -0.397 nan 8.230 nan 0.000 0.406 433 S N 5.190 120.939 115.700 0.083 0.000 2.530 433 S HA 0.787 5.257 4.470 0.000 0.000 0.322 433 S C -0.662 173.988 174.600 0.085 0.000 1.085 433 S CA -0.441 57.820 58.200 0.102 0.000 1.096 433 S CB 0.784 64.083 63.200 0.166 0.000 0.988 433 S HN 0.513 nan 8.310 nan 0.000 0.466 434 L N 2.436 123.678 121.223 0.032 0.000 2.303 434 L HA 0.720 5.060 4.340 0.000 0.000 0.266 434 L C -0.712 176.139 176.870 -0.031 0.000 1.011 434 L CA -1.140 53.703 54.840 0.004 0.000 0.818 434 L CB 1.617 43.663 42.059 -0.021 0.000 1.326 434 L HN 0.264 nan 8.230 nan 0.000 0.435 435 V N 0.999 120.899 119.914 -0.024 0.000 2.384 435 V HA 0.224 4.344 4.120 0.000 0.000 0.287 435 V C -0.181 175.877 176.094 -0.060 0.000 1.020 435 V CA -0.673 61.602 62.300 -0.042 0.000 0.850 435 V CB 1.500 33.319 31.823 -0.008 0.000 0.987 435 V HN 0.652 nan 8.190 nan 0.000 0.436 436 N N 4.576 123.221 118.700 -0.092 0.000 2.448 436 N HA 0.120 4.860 4.740 0.000 0.000 0.250 436 N C 0.229 175.698 175.510 -0.068 0.000 1.136 436 N CA 0.171 53.168 53.050 -0.087 0.000 0.953 436 N CB 0.112 38.530 38.487 -0.115 0.000 1.251 436 N HN 0.537 nan 8.380 nan 0.000 0.502 437 N N 2.131 120.801 118.700 -0.051 0.000 2.328 437 N HA 0.293 5.033 4.740 0.000 0.000 0.247 437 N C -0.561 174.923 175.510 -0.043 0.000 1.165 437 N CA -0.122 52.903 53.050 -0.042 0.000 0.873 437 N CB 0.804 39.274 38.487 -0.028 0.000 1.125 437 N HN 0.623 nan 8.380 nan 0.000 0.513 438 G N -1.049 107.719 108.800 -0.053 0.000 2.146 438 G HA2 0.010 3.970 3.960 0.000 0.000 0.261 438 G HA3 0.010 3.970 3.960 0.000 0.000 0.261 438 G C 0.491 175.358 174.900 -0.056 0.000 1.745 438 G CA -0.779 44.290 45.100 -0.053 0.000 0.905 438 G HN -0.093 nan 8.290 nan 0.000 0.746 439 V N 1.921 121.796 119.914 -0.065 0.000 2.233 439 V HA -0.173 3.947 4.120 0.000 0.000 0.247 439 V C 2.611 178.676 176.094 -0.048 0.000 1.050 439 V CA 2.998 65.262 62.300 -0.061 0.000 1.010 439 V CB -0.409 31.380 31.823 -0.056 0.000 0.637 439 V HN 0.933 nan 8.190 nan 0.000 0.444 440 D N -0.331 120.045 120.400 -0.040 0.000 2.144 440 D HA -0.204 4.436 4.640 0.000 0.000 0.199 440 D C 2.224 178.509 176.300 -0.026 0.000 0.984 440 D CA 1.415 55.396 54.000 -0.032 0.000 0.834 440 D CB -0.083 40.702 40.800 -0.025 0.000 0.955 440 D HN 0.344 nan 8.370 nan 0.000 0.465 441 E N -1.072 119.113 120.200 -0.025 0.000 2.106 441 E HA -0.144 4.206 4.350 0.000 0.000 0.192 441 E C 2.038 178.628 176.600 -0.016 0.000 0.984 441 E CA 1.780 58.170 56.400 -0.017 0.000 0.806 441 E CB -1.011 28.680 29.700 -0.016 0.000 0.750 441 E HN 0.536 nan 8.360 nan 0.000 0.458 442 T N 1.149 115.686 114.554 -0.028 0.000 2.821 442 T HA -0.081 4.269 4.350 0.000 0.000 0.267 442 T C 1.790 176.475 174.700 -0.025 0.000 1.046 442 T CA 1.241 63.324 62.100 -0.029 0.000 1.139 442 T CB -0.498 68.339 68.868 -0.051 0.000 0.871 442 T HN 0.237 nan 8.240 nan 0.000 0.454 443 L N 1.821 123.022 121.223 -0.037 0.000 1.990 443 L HA -0.156 4.184 4.340 0.000 0.000 0.213 443 L C 2.485 179.346 176.870 -0.015 0.000 1.072 443 L CA 1.905 56.719 54.840 -0.043 0.000 0.755 443 L CB -0.779 41.248 42.059 -0.054 0.000 0.889 443 L HN 0.012 nan 8.230 nan 0.000 0.432 444 K N -0.883 119.515 120.400 -0.003 0.000 2.026 444 K HA -0.146 4.175 4.320 0.000 0.000 0.208 444 K C 2.365 178.983 176.600 0.031 0.000 1.048 444 K CA 1.488 57.783 56.287 0.014 0.000 0.929 444 K CB -0.813 31.694 32.500 0.012 0.000 0.713 444 K HN 0.454 nan 8.250 nan 0.000 0.439 445 K N 0.404 120.822 120.400 0.031 0.000 2.147 445 K HA 0.031 4.351 4.320 0.000 0.000 0.205 445 K C 2.107 178.756 176.600 0.082 0.000 1.049 445 K CA 1.216 57.534 56.287 0.052 0.000 0.936 445 K CB -0.774 31.754 32.500 0.047 0.000 0.722 445 K HN 0.317 nan 8.250 nan 0.000 0.446 446 L N 1.137 122.405 121.223 0.074 0.000 2.027 446 L HA -0.015 4.325 4.340 0.000 0.000 0.206 446 L C 2.333 179.281 176.870 0.129 0.000 1.074 446 L CA 1.935 56.846 54.840 0.118 0.000 0.745 446 L CB -0.882 41.209 42.059 0.053 0.000 0.898 446 L HN 0.284 nan 8.230 nan 0.000 0.433 447 Q N -0.744 119.105 119.800 0.081 0.000 2.172 447 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 447 Q C 2.107 178.188 176.000 0.136 0.000 0.964 447 Q CA 1.771 57.646 55.803 0.120 0.000 0.855 447 Q CB 0.031 28.821 28.738 0.087 0.000 0.918 447 Q HN 0.727 nan 8.270 nan 0.000 0.444 448 E N 0.514 120.765 120.200 0.085 0.000 2.023 448 E HA -0.195 4.155 4.350 0.000 0.000 0.196 448 E C 1.872 178.490 176.600 0.029 0.000 1.003 448 E CA 1.536 57.971 56.400 0.058 0.000 0.809 448 E CB -1.186 28.544 29.700 0.051 0.000 0.755 448 E HN 0.598 nan 8.360 nan 0.000 0.449 449 A N -0.483 122.365 122.820 0.046 0.000 1.940 449 A HA 0.076 4.396 4.320 0.000 0.000 0.219 449 A C 2.219 179.607 177.584 -0.326 0.000 1.176 449 A CA 1.712 53.755 52.037 0.010 0.000 0.631 449 A CB -0.609 18.518 19.000 0.213 0.000 0.814 449 A HN 0.590 nan 8.150 nan 0.000 0.446 450 F N 1.337 120.983 119.950 -0.507 0.000 2.014 450 F HA -0.202 4.325 4.527 0.000 0.000 0.295 450 F C 1.896 177.467 175.800 -0.380 0.000 1.145 450 F CA 2.298 59.850 58.000 -0.747 0.000 1.178 450 F CB -0.426 38.392 39.000 -0.304 0.000 0.972 450 F HN 0.245 nan 8.300 nan 0.000 0.476 451 D N 0.073 120.448 120.400 -0.042 0.000 2.191 451 D HA -0.264 4.376 4.640 0.000 0.000 0.195 451 D C 2.082 178.277 176.300 -0.175 0.000 1.003 451 D CA 1.796 55.749 54.000 -0.078 0.000 0.867 451 D CB -0.565 40.264 40.800 0.049 0.000 0.926 451 D HN 0.554 nan 8.370 nan 0.000 0.450 452 Q N -0.286 119.413 119.800 -0.168 0.000 2.435 452 Q HA 0.185 4.525 4.340 0.000 0.000 0.207 452 Q C 0.519 176.431 176.000 -0.146 0.000 0.956 452 Q CA 0.154 55.884 55.803 -0.121 0.000 0.917 452 Q CB 0.330 29.033 28.738 -0.059 0.000 0.997 452 Q HN 0.152 nan 8.270 nan 0.000 0.497 453 A N 0.414 123.068 122.820 -0.276 0.000 2.388 453 A HA 0.274 4.594 4.320 0.000 0.000 0.257 453 A C -0.178 177.320 177.584 -0.142 0.000 1.095 453 A CA -0.523 51.398 52.037 -0.193 0.000 0.791 453 A CB 0.424 19.232 19.000 -0.321 0.000 1.029 453 A HN 0.312 nan 8.150 nan 0.000 0.489 454 C N 1.651 120.924 119.300 -0.045 0.000 2.365 454 C HA 0.801 5.261 4.460 0.000 0.000 0.349 454 C C 0.852 175.834 174.990 -0.013 0.000 1.191 454 C CA -0.383 58.616 59.018 -0.033 0.000 2.114 454 C CB 0.782 28.517 27.740 -0.008 0.000 2.367 454 C HN 0.977 nan 8.230 nan 0.000 0.530 455 S N 0.393 116.081 115.700 -0.019 0.000 2.542 455 S HA 0.859 5.329 4.470 0.000 0.000 0.293 455 S C -0.700 173.897 174.600 -0.005 0.000 1.089 455 S CA -0.304 57.893 58.200 -0.006 0.000 0.961 455 S CB 1.472 64.659 63.200 -0.022 0.000 1.062 455 S HN 1.155 nan 8.310 nan 0.000 0.483 456 S N 1.680 117.380 115.700 0.001 0.000 2.578 456 S HA 0.911 5.381 4.470 0.000 0.000 0.301 456 S C -1.710 172.888 174.600 -0.004 0.000 1.091 456 S CA -1.797 56.403 58.200 0.000 0.000 1.032 456 S CB -0.315 62.888 63.200 0.004 0.000 1.064 456 S HN 0.732 nan 8.310 nan 0.000 0.508 457 P HA 0.414 nan 4.420 nan 0.000 0.318 457 P C -0.371 176.927 177.300 -0.003 0.000 1.309 457 P CA -0.274 62.822 63.100 -0.007 0.000 0.736 457 P CB -0.037 31.660 31.700 -0.005 0.000 1.440 458 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 458 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 458 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 458 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481