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_A 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 0.000 175.778 175.800 -0.037 0.000 0.967 279 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 279 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 280 Q N 0.318 120.195 119.800 0.127 0.000 2.319 280 Q HA 0.692 5.032 4.340 -0.000 0.000 0.202 280 Q C 0.898 176.900 176.000 0.003 0.000 0.896 280 Q CA 0.780 56.613 55.803 0.049 0.000 0.942 280 Q CB 0.874 29.624 28.738 0.020 0.000 1.083 280 Q HN 0.752 nan 8.270 nan 0.000 0.510 281 G N -0.722 108.073 108.800 -0.007 0.000 3.247 281 G HA2 0.518 4.478 3.960 -0.000 0.000 0.226 281 G HA3 0.518 4.478 3.960 -0.000 0.000 0.226 281 G C -0.741 174.060 174.900 -0.165 0.000 1.220 281 G CA -0.827 44.205 45.100 -0.114 0.000 0.875 281 G HN 0.172 nan 8.290 nan 0.000 0.606 282 R N 0.094 120.421 120.500 -0.288 0.000 2.698 282 R HA 0.178 4.518 4.340 -0.000 0.000 0.266 282 R C 0.437 176.658 176.300 -0.131 0.000 1.026 282 R CA 0.211 56.177 56.100 -0.223 0.000 1.102 282 R CB 0.624 30.755 30.300 -0.281 0.000 0.978 282 R HN 0.545 nan 8.270 nan 0.000 0.436 283 K N 0.002 120.304 120.400 -0.164 0.000 2.360 283 K HA 0.140 4.460 4.320 -0.000 0.000 0.196 283 K C -0.269 176.441 176.600 0.183 0.000 1.049 283 K CA 0.474 56.531 56.287 -0.382 0.000 1.049 283 K CB 0.901 32.765 32.500 -1.061 0.000 0.881 283 K HN 0.459 nan 8.250 nan 0.000 0.542 284 T N 0.991 115.754 114.554 0.349 0.000 3.032 284 T HA 0.292 4.642 4.350 -0.000 0.000 0.312 284 T C -1.870 173.082 174.700 0.419 0.000 1.078 284 T CA -0.741 61.594 62.100 0.392 0.000 1.028 284 T CB 1.972 71.040 68.868 0.333 0.000 1.091 284 T HN -0.100 nan 8.240 nan 0.000 0.457 285 L N 4.205 125.601 121.223 0.289 0.000 2.280 285 L HA 0.753 5.093 4.340 -0.000 0.000 0.287 285 L C -1.056 175.895 176.870 0.135 0.000 1.023 285 L CA -0.449 54.520 54.840 0.215 0.000 0.819 285 L CB 0.965 42.983 42.059 -0.070 0.000 1.212 285 L HN 0.492 nan 8.230 nan 0.000 0.420 286 V N 6.847 126.845 119.914 0.139 0.000 2.370 286 V HA 0.433 4.553 4.120 -0.000 0.000 0.283 286 V C -0.029 176.067 176.094 0.002 0.000 1.023 286 V CA -0.521 61.817 62.300 0.063 0.000 0.857 286 V CB 1.486 33.349 31.823 0.067 0.000 0.985 286 V HN 0.597 nan 8.190 nan 0.000 0.443 287 L N 6.161 127.363 121.223 -0.036 0.000 2.296 287 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 287 L C -0.770 176.036 176.870 -0.107 0.000 1.023 287 L CA -0.499 54.286 54.840 -0.092 0.000 0.812 287 L CB 1.621 43.614 42.059 -0.109 0.000 1.223 287 L HN 0.376 nan 8.230 nan 0.000 0.421 288 I N 2.207 122.690 120.570 -0.146 0.000 2.530 288 I HA 0.834 5.004 4.170 -0.000 0.000 0.297 288 I C 0.371 176.368 176.117 -0.200 0.000 1.011 288 I CA -0.433 60.801 61.300 -0.110 0.000 1.107 288 I CB 1.680 39.664 38.000 -0.027 0.000 1.285 288 I HN 0.698 nan 8.210 nan 0.000 0.436 289 G N 3.092 111.802 108.800 -0.150 0.000 2.411 289 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 289 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 289 G C -1.160 173.678 174.900 -0.103 0.000 1.542 289 G CA -0.400 44.557 45.100 -0.239 0.000 0.814 289 G HN 0.760 nan 8.290 nan 0.000 0.557 290 A N 0.650 123.433 122.820 -0.061 0.000 2.520 290 A HA 0.563 4.883 4.320 -0.000 0.000 0.235 290 A C 1.221 178.763 177.584 -0.070 0.000 1.065 290 A CA 0.990 53.009 52.037 -0.030 0.000 0.764 290 A CB 0.277 19.277 19.000 0.001 0.000 1.002 290 A HN 2.045 nan 8.150 nan 0.000 0.502 291 S N 0.872 116.538 115.700 -0.056 0.000 2.546 291 S HA 0.411 4.881 4.470 -0.000 0.000 0.290 291 S C 1.454 176.016 174.600 -0.063 0.000 1.290 291 S CA 1.116 59.275 58.200 -0.067 0.000 1.069 291 S CB -0.208 62.958 63.200 -0.057 0.000 0.846 291 S HN 2.457 nan 8.310 nan 0.000 0.495 292 G N 2.257 111.012 108.800 -0.075 0.000 2.175 292 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 292 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 292 G C 0.733 175.582 174.900 -0.084 0.000 0.982 292 G CA 0.472 45.530 45.100 -0.071 0.000 0.641 292 G HN 1.661 nan 8.290 nan 0.000 0.527 293 V N -1.740 118.111 119.914 -0.105 0.000 3.041 293 V HA 0.498 4.618 4.120 -0.000 0.000 0.260 293 V C 2.055 178.077 176.094 -0.120 0.000 1.105 293 V CA 1.636 63.861 62.300 -0.125 0.000 1.125 293 V CB -0.404 31.308 31.823 -0.186 0.000 0.730 293 V HN 2.275 nan 8.190 nan 0.000 0.479 294 G N 0.813 109.549 108.800 -0.108 0.000 2.134 294 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.209 294 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.209 294 G C 0.877 175.731 174.900 -0.076 0.000 0.993 294 G CA 0.520 45.570 45.100 -0.083 0.000 0.669 294 G HN 0.587 nan 8.290 nan 0.000 0.519 295 R N 0.540 120.970 120.500 -0.117 0.000 2.105 295 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 295 R C 2.637 178.855 176.300 -0.137 0.000 1.135 295 R CA 2.400 58.418 56.100 -0.138 0.000 0.967 295 R CB -0.438 29.769 30.300 -0.154 0.000 0.861 295 R HN 0.398 nan 8.270 nan 0.000 0.442 296 S N -0.549 115.075 115.700 -0.126 0.000 2.382 296 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 296 S C 1.853 176.379 174.600 -0.123 0.000 1.027 296 S CA 1.049 59.156 58.200 -0.155 0.000 0.991 296 S CB -0.366 62.753 63.200 -0.135 0.000 0.823 296 S HN 0.532 nan 8.310 nan 0.000 0.469 297 H N 0.194 119.168 119.070 -0.159 0.000 2.389 297 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 297 H C 1.878 177.117 175.328 -0.149 0.000 1.081 297 H CA 1.530 57.494 56.048 -0.139 0.000 1.345 297 H CB 0.027 29.723 29.762 -0.111 0.000 1.393 297 H HN 0.344 nan 8.280 nan 0.000 0.520 298 I N 1.588 122.088 120.570 -0.117 0.000 2.202 298 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 298 I C 2.623 178.593 176.117 -0.246 0.000 1.091 298 I CA 1.137 62.331 61.300 -0.176 0.000 1.368 298 I CB -1.151 36.763 38.000 -0.144 0.000 1.058 298 I HN 0.251 nan 8.210 nan 0.000 0.410 299 K N 1.090 121.339 120.400 -0.253 0.000 2.032 299 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 299 K C 1.788 178.204 176.600 -0.308 0.000 1.048 299 K CA 1.710 57.816 56.287 -0.302 0.000 0.927 299 K CB -0.084 32.210 32.500 -0.344 0.000 0.712 299 K HN 0.271 nan 8.250 nan 0.000 0.441 300 N N 0.901 119.420 118.700 -0.301 0.000 2.188 300 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 300 N C 1.734 177.091 175.510 -0.254 0.000 1.018 300 N CA 1.348 54.238 53.050 -0.268 0.000 0.858 300 N CB -0.421 37.920 38.487 -0.243 0.000 0.989 300 N HN 0.341 nan 8.380 nan 0.000 0.426 301 A N 1.182 123.813 122.820 -0.316 0.000 1.933 301 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 301 A C 2.387 179.853 177.584 -0.196 0.000 1.175 301 A CA 0.834 52.707 52.037 -0.273 0.000 0.628 301 A CB -0.687 18.120 19.000 -0.322 0.000 0.814 301 A HN 0.198 nan 8.150 nan 0.000 0.444 302 L N -0.714 120.365 121.223 -0.240 0.000 2.017 302 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 302 L C 2.533 179.335 176.870 -0.113 0.000 1.073 302 L CA 1.166 55.852 54.840 -0.256 0.000 0.745 302 L CB -0.471 41.253 42.059 -0.559 0.000 0.894 302 L HN 0.384 nan 8.230 nan 0.000 0.432 303 L N -1.331 119.822 121.223 -0.118 0.000 2.083 303 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 303 L C 2.758 179.626 176.870 -0.003 0.000 1.083 303 L CA 1.217 56.051 54.840 -0.009 0.000 0.752 303 L CB -0.522 41.512 42.059 -0.042 0.000 0.899 303 L HN 0.220 nan 8.230 nan 0.000 0.433 304 S N -0.960 114.709 115.700 -0.052 0.000 2.406 304 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 304 S C 1.959 176.548 174.600 -0.019 0.000 1.020 304 S CA 1.086 59.260 58.200 -0.043 0.000 0.965 304 S CB 0.013 63.167 63.200 -0.078 0.000 0.798 304 S HN 0.444 nan 8.310 nan 0.000 0.488 305 Q N 0.192 119.985 119.800 -0.012 0.000 2.163 305 Q HA 0.082 4.422 4.340 -0.000 0.000 0.198 305 Q C -0.477 175.552 176.000 0.049 0.000 0.954 305 Q CA 0.831 56.639 55.803 0.010 0.000 0.851 305 Q CB 0.120 28.858 28.738 -0.001 0.000 0.928 305 Q HN 0.564 nan 8.270 nan 0.000 0.459 306 N N 0.930 119.693 118.700 0.105 0.000 2.765 306 N HA 0.162 4.902 4.740 -0.000 0.000 0.277 306 N C -2.351 173.229 175.510 0.117 0.000 1.750 306 N CA -1.040 52.082 53.050 0.120 0.000 0.827 306 N CB 1.555 40.154 38.487 0.187 0.000 1.200 306 N HN 0.138 nan 8.380 nan 0.000 0.494 307 P HA -0.094 nan 4.420 nan 0.000 0.221 307 P C 0.592 177.914 177.300 0.037 0.000 1.150 307 P CA 1.021 64.154 63.100 0.056 0.000 0.800 307 P CB 0.410 32.127 31.700 0.029 0.000 0.787 308 E N -0.196 120.009 120.200 0.008 0.000 2.435 308 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 308 E C 1.934 178.499 176.600 -0.058 0.000 1.029 308 E CA 0.595 56.984 56.400 -0.018 0.000 0.865 308 E CB -0.424 29.262 29.700 -0.024 0.000 0.833 308 E HN 0.488 nan 8.360 nan 0.000 0.510 309 K N -1.057 119.279 120.400 -0.108 0.000 2.262 309 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 309 K C -0.340 176.047 176.600 -0.354 0.000 1.058 309 K CA 0.329 56.440 56.287 -0.294 0.000 0.974 309 K CB 0.405 32.596 32.500 -0.516 0.000 0.910 309 K HN 0.149 nan 8.250 nan 0.000 0.484 310 F N 0.879 120.842 119.950 0.022 0.000 2.495 310 F HA 0.408 4.935 4.527 -0.000 0.000 0.327 310 F C -0.532 175.287 175.800 0.032 0.000 1.103 310 F CA -0.937 57.074 58.000 0.019 0.000 0.949 310 F CB 2.024 41.007 39.000 -0.028 0.000 1.142 310 F HN -0.352 nan 8.300 nan 0.000 0.457 311 V N 2.704 122.771 119.914 0.254 0.000 2.789 311 V HA 0.315 4.435 4.120 -0.000 0.000 0.311 311 V C -1.502 174.700 176.094 0.181 0.000 1.073 311 V CA -1.141 61.261 62.300 0.170 0.000 0.921 311 V CB 2.128 34.015 31.823 0.106 0.000 1.009 311 V HN 0.575 nan 8.190 nan 0.000 0.426 312 Y N 6.618 126.922 120.300 0.007 0.000 2.328 312 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 312 Y C -2.196 173.685 175.900 -0.033 0.000 1.008 312 Y CA -2.777 55.306 58.100 -0.029 0.000 1.129 312 Y CB 1.816 40.237 38.460 -0.066 0.000 1.185 312 Y HN 0.464 nan 8.280 nan 0.000 0.476 313 P HA 0.060 nan 4.420 nan 0.000 0.271 313 P C -0.763 176.319 177.300 -0.362 0.000 1.226 313 P CA 0.013 62.926 63.100 -0.312 0.000 0.765 313 P CB 1.110 32.647 31.700 -0.272 0.000 0.835 314 V N 6.966 126.792 119.914 -0.147 0.000 2.446 314 V HA 0.087 4.207 4.120 -0.000 0.000 0.276 314 V C -1.414 174.623 176.094 -0.094 0.000 1.030 314 V CA -0.962 61.240 62.300 -0.164 0.000 1.033 314 V CB 0.068 31.763 31.823 -0.213 0.000 0.993 314 V HN 0.612 nan 8.190 nan 0.000 0.477 315 P HA 0.222 nan 4.420 nan 0.000 0.274 315 P C -1.117 176.227 177.300 0.073 0.000 1.246 315 P CA -0.333 62.819 63.100 0.087 0.000 0.795 315 P CB 0.607 32.397 31.700 0.149 0.000 1.006 316 Y N -0.917 119.539 120.300 0.261 0.000 2.334 316 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 316 Y C 1.240 177.162 175.900 0.038 0.000 1.130 316 Y CA 0.295 58.513 58.100 0.198 0.000 1.163 316 Y CB 1.726 40.371 38.460 0.308 0.000 1.207 316 Y HN 0.240 nan 8.280 nan 0.000 0.471 317 T N 0.157 114.683 114.554 -0.046 0.000 2.916 317 T HA 0.220 4.570 4.350 -0.000 0.000 0.305 317 T C 0.572 175.132 174.700 -0.233 0.000 1.119 317 T CA -0.310 61.550 62.100 -0.400 0.000 1.008 317 T CB 0.978 69.334 68.868 -0.853 0.000 1.129 317 T HN 0.760 nan 8.240 nan 0.000 0.480 318 T N 0.979 115.362 114.554 -0.286 0.000 3.100 318 T HA 0.219 4.569 4.350 -0.000 0.000 0.253 318 T C 0.967 175.599 174.700 -0.114 0.000 1.118 318 T CA -0.144 61.880 62.100 -0.126 0.000 1.058 318 T CB -0.108 68.699 68.868 -0.101 0.000 0.953 318 T HN 0.554 nan 8.240 nan 0.000 0.515 319 R N 2.906 123.268 120.500 -0.230 0.000 2.537 319 R HA 0.101 4.441 4.340 -0.000 0.000 0.281 319 R C -2.604 173.711 176.300 0.026 0.000 0.988 319 R CA -1.222 54.816 56.100 -0.103 0.000 1.077 319 R CB 0.021 30.242 30.300 -0.132 0.000 0.932 319 R HN 0.185 nan 8.270 nan 0.000 0.409 320 P HA 0.102 nan 4.420 nan 0.000 0.271 320 P C -2.390 174.823 177.300 -0.146 0.000 1.220 320 P CA -1.093 61.974 63.100 -0.055 0.000 0.768 320 P CB 0.520 32.188 31.700 -0.053 0.000 0.848 321 P HA 0.206 nan 4.420 nan 0.000 0.274 321 P C -0.139 176.961 177.300 -0.333 0.000 1.237 321 P CA -0.225 62.458 63.100 -0.695 0.000 0.793 321 P CB 1.040 31.889 31.700 -1.417 0.000 0.977 322 R N 0.178 120.536 120.500 -0.236 0.000 2.583 322 R HA 0.343 4.683 4.340 -0.000 0.000 0.268 322 R C 1.881 178.099 176.300 -0.136 0.000 1.101 322 R CA -0.251 55.772 56.100 -0.129 0.000 1.180 322 R CB -0.074 30.191 30.300 -0.058 0.000 1.128 322 R HN 0.412 nan 8.270 nan 0.000 0.568 323 K N 0.559 120.907 120.400 -0.085 0.000 2.152 323 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 323 K C 1.898 178.464 176.600 -0.057 0.000 1.048 323 K CA 2.293 58.538 56.287 -0.070 0.000 0.933 323 K CB -0.894 31.579 32.500 -0.045 0.000 0.721 323 K HN 0.751 nan 8.250 nan 0.000 0.447 324 S N 0.309 115.983 115.700 -0.043 0.000 2.496 324 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 324 S C 0.547 175.142 174.600 -0.008 0.000 0.996 324 S CA -0.020 58.169 58.200 -0.019 0.000 0.927 324 S CB -0.021 63.177 63.200 -0.003 0.000 0.774 324 S HN 0.738 nan 8.310 nan 0.000 0.524 325 E N 1.233 121.417 120.200 -0.028 0.000 2.319 325 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 325 E C -0.942 175.682 176.600 0.040 0.000 1.050 325 E CA -0.383 56.035 56.400 0.030 0.000 0.878 325 E CB 0.834 30.564 29.700 0.050 0.000 1.066 325 E HN 0.118 nan 8.360 nan 0.000 0.406 326 E N 1.771 122.040 120.200 0.115 0.000 2.129 326 E HA 0.027 4.377 4.350 -0.000 0.000 0.268 326 E C -1.120 175.594 176.600 0.189 0.000 0.900 326 E CA -0.767 55.696 56.400 0.105 0.000 0.755 326 E CB 1.136 30.872 29.700 0.061 0.000 1.117 326 E HN 0.443 nan 8.360 nan 0.000 0.410 327 D N 2.509 123.037 120.400 0.213 0.000 2.520 327 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 327 D C 1.185 177.522 176.300 0.061 0.000 1.160 327 D CA 2.053 56.214 54.000 0.269 0.000 0.877 327 D CB 0.303 41.245 40.800 0.238 0.000 1.150 327 D HN 0.879 nan 8.370 nan 0.000 0.494 328 G N 2.077 110.786 108.800 -0.151 0.000 2.157 328 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 328 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 328 G C 1.019 175.746 174.900 -0.288 0.000 0.982 328 G CA 1.138 45.989 45.100 -0.415 0.000 0.650 328 G HN 0.864 nan 8.290 nan 0.000 0.527 329 K N -0.211 120.098 120.400 -0.152 0.000 2.118 329 K HA 0.477 4.797 4.320 -0.000 0.000 0.214 329 K C 2.146 178.654 176.600 -0.155 0.000 1.023 329 K CA 1.666 57.895 56.287 -0.098 0.000 0.948 329 K CB -0.708 31.787 32.500 -0.009 0.000 0.851 329 K HN 0.602 nan 8.250 nan 0.000 0.455 330 E N -1.278 118.852 120.200 -0.116 0.000 2.318 330 E HA 0.241 4.591 4.350 -0.000 0.000 0.193 330 E C -0.466 175.764 176.600 -0.615 0.000 0.998 330 E CA 0.254 56.495 56.400 -0.264 0.000 0.859 330 E CB -0.127 29.514 29.700 -0.098 0.000 0.812 330 E HN 0.602 nan 8.360 nan 0.000 0.492 331 Y N -1.230 118.860 120.300 -0.350 0.000 2.609 331 Y HA 0.403 4.952 4.550 -0.000 0.000 0.336 331 Y C -0.169 175.200 175.900 -0.885 0.000 1.129 331 Y CA -1.323 56.402 58.100 -0.624 0.000 1.040 331 Y CB 1.456 39.416 38.460 -0.834 0.000 1.310 331 Y HN 0.085 nan 8.280 nan 0.000 0.460 332 H N 2.084 120.826 119.070 -0.547 0.000 2.552 332 H HA 0.311 4.867 4.556 -0.000 0.000 0.311 332 H C -1.333 173.724 175.328 -0.451 0.000 1.071 332 H CA -0.462 55.275 56.048 -0.518 0.000 1.307 332 H CB 0.731 29.965 29.762 -0.880 0.000 1.416 332 H HN 0.387 nan 8.280 nan 0.000 0.464 333 F N 4.625 124.636 119.950 0.101 0.000 2.371 333 F HA 0.260 4.787 4.527 -0.000 0.000 0.363 333 F C 0.965 176.822 175.800 0.095 0.000 1.122 333 F CA -0.618 57.420 58.000 0.063 0.000 1.129 333 F CB 0.438 39.453 39.000 0.024 0.000 1.173 333 F HN 0.384 nan 8.300 nan 0.000 0.489 334 I N -0.714 119.988 120.570 0.220 0.000 3.108 334 I HA 0.745 4.915 4.170 -0.000 0.000 0.312 334 I C -0.133 176.050 176.117 0.111 0.000 1.095 334 I CA -1.073 60.334 61.300 0.177 0.000 1.000 334 I CB 2.055 40.181 38.000 0.211 0.000 1.229 334 I HN 0.429 nan 8.210 nan 0.000 0.454 335 S N 0.565 116.314 115.700 0.081 0.000 2.624 335 S HA 0.138 4.608 4.470 -0.000 0.000 0.263 335 S C 1.214 175.832 174.600 0.031 0.000 1.287 335 S CA 0.093 58.321 58.200 0.046 0.000 0.990 335 S CB 0.945 64.167 63.200 0.036 0.000 0.950 335 S HN 0.874 nan 8.310 nan 0.000 0.561 336 T N -1.647 112.915 114.554 0.013 0.000 2.962 336 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 336 T C 1.082 175.785 174.700 0.006 0.000 1.088 336 T CA 1.187 63.289 62.100 0.003 0.000 1.127 336 T CB -0.541 68.325 68.868 -0.002 0.000 0.883 336 T HN 0.657 nan 8.240 nan 0.000 0.493 337 E N 1.491 121.698 120.200 0.010 0.000 2.051 337 E HA 0.022 4.372 4.350 -0.000 0.000 0.189 337 E C 2.239 178.844 176.600 0.007 0.000 0.979 337 E CA 0.999 57.404 56.400 0.007 0.000 0.803 337 E CB -0.281 29.424 29.700 0.008 0.000 0.761 337 E HN 0.666 nan 8.360 nan 0.000 0.451 338 E N 0.147 120.358 120.200 0.017 0.000 2.058 338 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 338 E C 1.984 178.596 176.600 0.021 0.000 0.997 338 E CA 1.392 57.802 56.400 0.017 0.000 0.801 338 E CB -0.050 29.672 29.700 0.038 0.000 0.746 338 E HN 0.125 nan 8.360 nan 0.000 0.450 339 M N 0.263 119.888 119.600 0.041 0.000 2.108 339 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 339 M C 2.055 178.369 176.300 0.022 0.000 1.066 339 M CA 1.840 57.178 55.300 0.063 0.000 1.107 339 M CB -0.425 32.185 32.600 0.017 0.000 1.356 339 M HN -0.014 nan 8.290 nan 0.000 0.406 340 T N 0.483 115.032 114.554 -0.009 0.000 2.777 340 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 340 T C 1.878 176.559 174.700 -0.032 0.000 1.040 340 T CA 1.552 63.633 62.100 -0.030 0.000 1.141 340 T CB -0.205 68.653 68.868 -0.017 0.000 0.868 340 T HN 0.449 nan 8.240 nan 0.000 0.444 341 R N 1.119 121.605 120.500 -0.023 0.000 2.073 341 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 341 R C 2.406 178.675 176.300 -0.053 0.000 1.134 341 R CA 1.419 57.500 56.100 -0.033 0.000 0.952 341 R CB -0.363 29.919 30.300 -0.030 0.000 0.850 341 R HN 0.351 nan 8.270 nan 0.000 0.433 342 N N 0.978 119.643 118.700 -0.058 0.000 2.069 342 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 342 N C 1.920 177.382 175.510 -0.079 0.000 1.031 342 N CA 1.299 54.271 53.050 -0.130 0.000 0.852 342 N CB -0.325 38.056 38.487 -0.177 0.000 1.018 342 N HN 0.191 nan 8.380 nan 0.000 0.423 343 I N 0.970 121.537 120.570 -0.005 0.000 2.163 343 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 343 I C 2.268 178.327 176.117 -0.098 0.000 1.085 343 I CA 1.400 62.616 61.300 -0.139 0.000 1.347 343 I CB -0.299 37.445 38.000 -0.427 0.000 1.044 343 I HN 0.193 nan 8.210 nan 0.000 0.408 344 S N 0.766 116.427 115.700 -0.065 0.000 2.489 344 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 344 S C 1.888 176.478 174.600 -0.017 0.000 0.995 344 S CA 0.502 58.686 58.200 -0.027 0.000 0.934 344 S CB -0.257 62.932 63.200 -0.018 0.000 0.771 344 S HN 0.350 nan 8.310 nan 0.000 0.522 345 A N 1.637 124.435 122.820 -0.036 0.000 2.259 345 A HA 0.257 4.577 4.320 -0.000 0.000 0.208 345 A C 0.796 178.368 177.584 -0.020 0.000 1.201 345 A CA -0.093 51.922 52.037 -0.038 0.000 0.824 345 A CB -0.721 18.239 19.000 -0.067 0.000 0.838 345 A HN 0.504 nan 8.150 nan 0.000 0.485 346 N N -0.083 118.627 118.700 0.015 0.000 2.740 346 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 346 N C 0.324 175.917 175.510 0.138 0.000 1.062 346 N CA 1.197 54.307 53.050 0.100 0.000 0.704 346 N CB -1.049 37.496 38.487 0.097 0.000 0.968 346 N HN 0.798 nan 8.380 nan 0.000 0.547 347 E N -1.202 118.984 120.200 -0.023 0.000 2.474 347 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 347 E C -0.239 176.183 176.600 -0.297 0.000 1.041 347 E CA 0.314 56.618 56.400 -0.160 0.000 0.874 347 E CB 0.236 29.667 29.700 -0.449 0.000 0.914 347 E HN 0.218 nan 8.360 nan 0.000 0.498 348 F N 0.744 120.699 119.950 0.008 0.000 2.427 348 F HA 0.191 4.718 4.527 -0.000 0.000 0.346 348 F C 0.977 176.525 175.800 -0.420 0.000 1.120 348 F CA -0.613 57.295 58.000 -0.153 0.000 1.033 348 F CB 1.184 40.190 39.000 0.011 0.000 1.126 348 F HN -0.137 nan 8.300 nan 0.000 0.462 349 L N 1.321 122.038 121.223 -0.845 0.000 2.083 349 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 349 L C 0.377 177.116 176.870 -0.218 0.000 1.083 349 L CA 1.619 55.874 54.840 -0.974 0.000 0.752 349 L CB 0.048 41.608 42.059 -0.832 0.000 0.899 349 L HN 0.672 nan 8.230 nan 0.000 0.433 350 E N -1.148 119.035 120.200 -0.029 0.000 2.363 350 E HA 0.362 4.712 4.350 -0.000 0.000 0.281 350 E C -1.662 175.004 176.600 0.111 0.000 0.953 350 E CA -0.718 55.685 56.400 0.006 0.000 0.778 350 E CB 1.656 31.315 29.700 -0.068 0.000 1.220 350 E HN 0.083 nan 8.360 nan 0.000 0.431 351 F N 0.647 120.532 119.950 -0.108 0.000 2.654 351 F HA 0.899 5.426 4.527 -0.000 0.000 0.308 351 F C -0.504 175.240 175.800 -0.093 0.000 1.108 351 F CA -0.288 57.585 58.000 -0.211 0.000 0.957 351 F CB 1.565 40.296 39.000 -0.449 0.000 1.309 351 F HN 0.562 nan 8.300 nan 0.000 0.446 352 G N 0.335 109.164 108.800 0.050 0.000 2.495 352 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 352 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 352 G C -2.138 172.878 174.900 0.193 0.000 1.397 352 G CA -0.981 44.134 45.100 0.026 0.000 0.790 352 G HN 0.746 nan 8.290 nan 0.000 0.486 353 S N -0.634 115.166 115.700 0.168 0.000 2.451 353 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 353 S C -1.642 173.129 174.600 0.284 0.000 1.116 353 S CA -0.341 57.997 58.200 0.231 0.000 1.093 353 S CB 1.072 64.355 63.200 0.138 0.000 1.017 353 S HN 0.638 nan 8.310 nan 0.000 0.482 354 Y N 2.469 122.903 120.300 0.222 0.000 2.354 354 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 354 Y C 0.023 176.016 175.900 0.156 0.000 1.011 354 Y CA -0.716 57.438 58.100 0.090 0.000 1.099 354 Y CB 0.855 39.215 38.460 -0.166 0.000 1.179 354 Y HN 0.836 nan 8.280 nan 0.000 0.442 355 Q N 4.555 124.113 119.800 -0.403 0.000 2.453 355 Q HA -0.263 4.076 4.340 -0.000 0.000 0.294 355 Q C 1.089 177.032 176.000 -0.094 0.000 1.295 355 Q CA 1.273 56.872 55.803 -0.340 0.000 0.853 355 Q CB -1.587 26.853 28.738 -0.496 0.000 1.193 355 Q HN 1.450 nan 8.270 nan 0.000 0.461 356 G N -1.120 107.669 108.800 -0.019 0.000 2.205 356 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 356 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 356 G C 0.045 174.974 174.900 0.048 0.000 0.980 356 G CA 0.358 45.468 45.100 0.017 0.000 0.632 356 G HN 0.412 nan 8.290 nan 0.000 0.533 357 N N -0.347 118.420 118.700 0.111 0.000 2.443 357 N HA 0.672 5.412 4.740 -0.000 0.000 0.293 357 N C -0.379 175.181 175.510 0.083 0.000 1.159 357 N CA -0.565 52.510 53.050 0.042 0.000 0.904 357 N CB 1.418 39.869 38.487 -0.061 0.000 1.214 357 N HN 0.202 nan 8.380 nan 0.000 0.513 358 M N 1.304 120.838 119.600 -0.109 0.000 2.264 358 M HA 0.504 4.984 4.480 -0.000 0.000 0.352 358 M C -1.732 174.383 176.300 -0.309 0.000 1.173 358 M CA -0.130 55.144 55.300 -0.043 0.000 1.075 358 M CB 0.190 32.769 32.600 -0.036 0.000 1.621 358 M HN 0.408 nan 8.290 nan 0.000 0.457 359 F N 2.167 122.115 119.950 -0.003 0.000 2.576 359 F HA 0.883 5.410 4.527 -0.000 0.000 0.313 359 F C 0.498 176.230 175.800 -0.113 0.000 1.078 359 F CA -0.590 57.405 58.000 -0.009 0.000 0.921 359 F CB 2.584 41.612 39.000 0.045 0.000 1.232 359 F HN 0.682 nan 8.300 nan 0.000 0.459 360 G N 0.137 108.964 108.800 0.044 0.000 2.601 360 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 360 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 360 G C -1.970 173.088 174.900 0.262 0.000 1.456 360 G CA -0.759 44.274 45.100 -0.112 0.000 0.804 360 G HN 0.467 nan 8.290 nan 0.000 0.499 361 T N 1.643 116.378 114.554 0.301 0.000 2.770 361 T HA 0.423 4.773 4.350 -0.000 0.000 0.283 361 T C 0.113 174.958 174.700 0.241 0.000 0.988 361 T CA -0.467 61.790 62.100 0.262 0.000 0.957 361 T CB 1.112 69.988 68.868 0.013 0.000 0.930 361 T HN 0.383 nan 8.240 nan 0.000 0.443 362 K N 2.541 123.025 120.400 0.139 0.000 2.270 362 K HA 0.239 4.559 4.320 -0.000 0.000 0.276 362 K C 0.550 177.028 176.600 -0.203 0.000 1.023 362 K CA -0.373 55.791 56.287 -0.206 0.000 0.955 362 K CB 0.606 32.894 32.500 -0.354 0.000 0.975 362 K HN 0.450 nan 8.250 nan 0.000 0.471 363 F N 1.488 121.345 119.950 -0.156 0.000 2.120 363 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 363 F C 2.367 177.939 175.800 -0.379 0.000 1.095 363 F CA 1.573 59.423 58.000 -0.248 0.000 1.249 363 F CB -0.239 38.703 39.000 -0.096 0.000 0.995 363 F HN 0.656 nan 8.300 nan 0.000 0.480 364 E N -0.010 120.216 120.200 0.045 0.000 2.150 364 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 364 E C 2.017 178.618 176.600 0.002 0.000 0.985 364 E CA 1.730 58.177 56.400 0.078 0.000 0.814 364 E CB -0.555 29.176 29.700 0.051 0.000 0.752 364 E HN 0.295 nan 8.360 nan 0.000 0.466 365 T N -0.446 114.086 114.554 -0.037 0.000 2.821 365 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 365 T C 1.852 176.498 174.700 -0.091 0.000 1.046 365 T CA 1.226 63.315 62.100 -0.020 0.000 1.139 365 T CB -0.176 68.711 68.868 0.031 0.000 0.871 365 T HN 0.018 nan 8.240 nan 0.000 0.454 366 V N 1.328 121.127 119.914 -0.192 0.000 2.453 366 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 366 V C 2.437 178.350 176.094 -0.301 0.000 1.048 366 V CA 1.374 63.496 62.300 -0.297 0.000 1.049 366 V CB -0.667 30.960 31.823 -0.326 0.000 0.672 366 V HN 0.539 nan 8.190 nan 0.000 0.457 367 H N 0.317 119.372 119.070 -0.024 0.000 2.387 367 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 367 H C 2.380 177.740 175.328 0.053 0.000 1.090 367 H CA 1.545 57.621 56.048 0.047 0.000 1.332 367 H CB -0.276 29.535 29.762 0.083 0.000 1.386 367 H HN 0.522 nan 8.280 nan 0.000 0.516 368 Q N -0.010 119.867 119.800 0.129 0.000 2.226 368 Q HA -0.061 4.278 4.340 -0.000 0.000 0.204 368 Q C 2.369 178.421 176.000 0.087 0.000 0.975 368 Q CA 0.806 56.668 55.803 0.099 0.000 0.866 368 Q CB 0.085 28.864 28.738 0.067 0.000 0.915 368 Q HN 0.444 nan 8.270 nan 0.000 0.440 369 I N -0.653 119.938 120.570 0.036 0.000 2.233 369 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 369 I C 1.820 178.058 176.117 0.201 0.000 1.093 369 I CA 1.205 62.540 61.300 0.057 0.000 1.380 369 I CB -0.246 37.741 38.000 -0.022 0.000 1.067 369 I HN 0.268 nan 8.210 nan 0.000 0.413 370 H N 0.349 119.554 119.070 0.224 0.000 2.387 370 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 370 H C 2.207 177.706 175.328 0.284 0.000 1.090 370 H CA 1.074 57.320 56.048 0.330 0.000 1.332 370 H CB 0.057 29.983 29.762 0.274 0.000 1.386 370 H HN 0.188 nan 8.280 nan 0.000 0.516 371 K N 1.168 121.752 120.400 0.306 0.000 2.113 371 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 371 K C 1.605 178.279 176.600 0.123 0.000 1.047 371 K CA 1.569 57.967 56.287 0.185 0.000 0.928 371 K CB 0.107 32.686 32.500 0.133 0.000 0.716 371 K HN 0.387 nan 8.250 nan 0.000 0.446 372 Q N -0.195 119.675 119.800 0.117 0.000 2.403 372 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 372 Q C -0.534 175.465 176.000 -0.002 0.000 0.932 372 Q CA 0.247 56.081 55.803 0.052 0.000 0.945 372 Q CB 0.218 28.987 28.738 0.052 0.000 1.045 372 Q HN 0.419 nan 8.270 nan 0.000 0.511 373 N N 0.146 118.843 118.700 -0.006 0.000 2.776 373 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 373 N C -1.213 174.157 175.510 -0.234 0.000 1.111 373 N CA 0.666 53.516 53.050 -0.333 0.000 0.711 373 N CB -0.569 37.658 38.487 -0.433 0.000 1.065 373 N HN 0.145 nan 8.380 nan 0.000 0.556 374 K N 0.062 120.540 120.400 0.129 0.000 2.258 374 K HA 0.575 4.894 4.320 -0.000 0.000 0.236 374 K C -0.091 176.768 176.600 0.432 0.000 1.008 374 K CA -0.900 55.490 56.287 0.171 0.000 0.869 374 K CB 1.464 34.023 32.500 0.099 0.000 1.171 374 K HN -0.084 nan 8.250 nan 0.000 0.447 375 I N 1.892 122.633 120.570 0.284 0.000 2.331 375 I HA 0.222 4.391 4.170 -0.000 0.000 0.292 375 I C 0.191 176.514 176.117 0.343 0.000 0.998 375 I CA -0.590 60.934 61.300 0.372 0.000 1.267 375 I CB 0.805 38.939 38.000 0.224 0.000 1.386 375 I HN 0.647 nan 8.210 nan 0.000 0.476 376 A N 8.027 131.035 122.820 0.312 0.000 2.366 376 A HA 0.618 4.938 4.320 -0.000 0.000 0.272 376 A C -0.053 177.642 177.584 0.186 0.000 1.135 376 A CA -0.331 51.800 52.037 0.155 0.000 0.804 376 A CB 0.215 19.195 19.000 -0.032 0.000 1.064 376 A HN 0.667 nan 8.150 nan 0.000 0.499 377 I N 3.056 123.720 120.570 0.157 0.000 2.339 377 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 377 I C -0.703 175.500 176.117 0.143 0.000 0.994 377 I CA -0.122 61.252 61.300 0.124 0.000 1.191 377 I CB 1.221 39.272 38.000 0.086 0.000 1.343 377 I HN 0.470 nan 8.210 nan 0.000 0.458 378 L N 6.024 127.302 121.223 0.092 0.000 2.343 378 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 378 L C -1.084 175.828 176.870 0.069 0.000 0.996 378 L CA -0.696 54.178 54.840 0.057 0.000 0.831 378 L CB 1.668 43.734 42.059 0.011 0.000 1.232 378 L HN 0.476 nan 8.230 nan 0.000 0.413 379 D N 5.273 125.753 120.400 0.134 0.000 2.500 379 D HA 0.352 4.991 4.640 -0.000 0.000 0.219 379 D C 0.126 176.426 176.300 0.001 0.000 1.137 379 D CA 0.041 54.069 54.000 0.047 0.000 0.946 379 D CB 0.634 41.465 40.800 0.051 0.000 1.022 379 D HN 0.364 nan 8.370 nan 0.000 0.518 380 I N -2.550 117.996 120.570 -0.040 0.000 3.076 380 I HA 0.535 4.705 4.170 -0.000 0.000 0.313 380 I C 0.276 176.332 176.117 -0.101 0.000 1.053 380 I CA -1.008 60.250 61.300 -0.070 0.000 1.048 380 I CB 1.584 39.539 38.000 -0.076 0.000 1.264 380 I HN -0.237 nan 8.210 nan 0.000 0.498 381 E N 2.028 122.154 120.200 -0.122 0.000 2.318 381 E HA 0.263 4.613 4.350 -0.000 0.000 0.265 381 E C -1.923 174.542 176.600 -0.225 0.000 1.069 381 E CA -1.997 54.313 56.400 -0.150 0.000 0.893 381 E CB 0.939 30.558 29.700 -0.134 0.000 1.076 381 E HN 0.417 nan 8.360 nan 0.000 0.414 382 P HA -0.192 nan 4.420 nan 0.000 0.218 382 P C 1.251 178.160 177.300 -0.652 0.000 1.148 382 P CA 1.434 64.129 63.100 -0.676 0.000 0.822 382 P CB 0.252 31.310 31.700 -1.071 0.000 0.784 383 Q N -0.968 118.643 119.800 -0.316 0.000 2.369 383 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 383 Q C 1.023 176.961 176.000 -0.103 0.000 0.963 383 Q CA 1.506 57.249 55.803 -0.099 0.000 0.894 383 Q CB -1.609 27.123 28.738 -0.010 0.000 0.965 383 Q HN 0.152 nan 8.270 nan 0.000 0.475 384 T N 1.694 116.159 114.554 -0.148 0.000 3.118 384 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 384 T C 1.820 176.451 174.700 -0.116 0.000 1.139 384 T CA 0.146 62.186 62.100 -0.100 0.000 1.085 384 T CB -0.065 68.743 68.868 -0.100 0.000 0.934 384 T HN 0.184 nan 8.240 nan 0.000 0.518 385 L N 0.955 122.026 121.223 -0.254 0.000 2.083 385 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 385 L C 2.808 179.540 176.870 -0.231 0.000 1.083 385 L CA 1.051 55.663 54.840 -0.381 0.000 0.752 385 L CB -0.542 40.980 42.059 -0.895 0.000 0.899 385 L HN 0.118 nan 8.230 nan 0.000 0.433 386 K N -0.133 120.191 120.400 -0.126 0.000 2.218 386 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 386 K C 1.704 178.394 176.600 0.150 0.000 1.046 386 K CA 1.312 57.688 56.287 0.148 0.000 0.933 386 K CB -0.564 32.031 32.500 0.158 0.000 0.728 386 K HN 0.412 nan 8.250 nan 0.000 0.454 387 I N -0.061 120.573 120.570 0.108 0.000 3.081 387 I HA -0.066 4.103 4.170 -0.000 0.000 0.274 387 I C 2.047 178.265 176.117 0.167 0.000 1.178 387 I CA 0.437 61.828 61.300 0.152 0.000 1.460 387 I CB 0.319 38.422 38.000 0.172 0.000 1.137 387 I HN 0.098 nan 8.210 nan 0.000 0.443 388 V N -1.636 118.357 119.914 0.131 0.000 3.235 388 V HA 0.082 4.202 4.120 -0.000 0.000 0.259 388 V C 1.572 177.757 176.094 0.152 0.000 1.133 388 V CA 0.271 62.657 62.300 0.143 0.000 1.128 388 V CB -0.754 31.130 31.823 0.101 0.000 0.757 388 V HN 0.207 nan 8.190 nan 0.000 0.469 389 R N 2.714 123.313 120.500 0.165 0.000 3.688 389 R HA 0.262 4.601 4.340 -0.000 0.000 0.194 389 R C 0.021 176.404 176.300 0.138 0.000 1.677 389 R CA 0.657 56.861 56.100 0.172 0.000 1.351 389 R CB -0.650 29.794 30.300 0.240 0.000 1.338 389 R HN 0.810 nan 8.270 nan 0.000 0.731 390 T N -2.630 111.996 114.554 0.120 0.000 2.906 390 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 390 T C 1.067 175.807 174.700 0.068 0.000 1.075 390 T CA -0.474 61.681 62.100 0.092 0.000 1.005 390 T CB 1.905 70.830 68.868 0.095 0.000 1.136 390 T HN 0.161 nan 8.240 nan 0.000 0.498 391 A N 0.448 123.294 122.820 0.044 0.000 1.902 391 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 391 A C 2.153 179.737 177.584 0.000 0.000 1.181 391 A CA 1.955 54.003 52.037 0.017 0.000 0.623 391 A CB -1.108 17.899 19.000 0.011 0.000 0.818 391 A HN 1.025 nan 8.150 nan 0.000 0.443 392 E N -0.180 120.033 120.200 0.022 0.000 2.070 392 E HA -0.194 4.155 4.350 -0.000 0.000 0.197 392 E C 1.801 178.416 176.600 0.024 0.000 1.004 392 E CA 1.408 57.822 56.400 0.024 0.000 0.805 392 E CB -0.188 29.549 29.700 0.062 0.000 0.744 392 E HN 0.650 nan 8.360 nan 0.000 0.451 393 L N 0.261 121.537 121.223 0.089 0.000 2.418 393 L HA 0.024 4.364 4.340 -0.000 0.000 0.218 393 L C 0.895 177.779 176.870 0.024 0.000 1.125 393 L CA 0.003 54.925 54.840 0.137 0.000 0.835 393 L CB 0.046 42.233 42.059 0.215 0.000 0.953 393 L HN -0.056 nan 8.230 nan 0.000 0.454 394 S N 0.654 116.350 115.700 -0.006 0.000 3.280 394 S HA -0.094 4.376 4.470 -0.000 0.000 0.349 394 S C -2.126 172.521 174.600 0.078 0.000 0.936 394 S CA -0.193 58.002 58.200 -0.007 0.000 1.301 394 S CB -1.193 61.937 63.200 -0.116 0.000 0.907 394 S HN 0.281 nan 8.310 nan 0.000 0.516 395 P HA 0.378 nan 4.420 nan 0.000 0.278 395 P C -0.461 177.014 177.300 0.293 0.000 1.238 395 P CA -0.517 62.715 63.100 0.221 0.000 0.794 395 P CB 0.620 32.428 31.700 0.181 0.000 0.955 396 F N 3.644 123.737 119.950 0.237 0.000 2.388 396 F HA 0.458 4.985 4.527 -0.000 0.000 0.358 396 F C -0.264 175.667 175.800 0.217 0.000 1.122 396 F CA -0.994 57.149 58.000 0.239 0.000 1.056 396 F CB 0.371 39.605 39.000 0.390 0.000 1.155 396 F HN 0.111 nan 8.300 nan 0.000 0.461 397 I N 7.329 127.781 120.570 -0.196 0.000 2.328 397 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 397 I C -1.006 174.971 176.117 -0.233 0.000 1.012 397 I CA -0.800 60.443 61.300 -0.094 0.000 1.195 397 I CB 1.281 39.325 38.000 0.072 0.000 1.350 397 I HN 0.199 nan 8.210 nan 0.000 0.464 398 V N 6.780 126.583 119.914 -0.185 0.000 2.409 398 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 398 V C -0.363 175.574 176.094 -0.262 0.000 1.020 398 V CA -0.711 61.467 62.300 -0.205 0.000 0.848 398 V CB 1.611 33.382 31.823 -0.088 0.000 0.990 398 V HN 0.415 nan 8.190 nan 0.000 0.430 399 F N 6.233 125.811 119.950 -0.619 0.000 2.420 399 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 399 F C -0.029 175.560 175.800 -0.352 0.000 1.108 399 F CA -0.781 56.778 58.000 -0.736 0.000 1.162 399 F CB 0.594 38.799 39.000 -1.325 0.000 1.118 399 F HN 0.269 nan 8.300 nan 0.000 0.510 400 I N 6.591 126.602 120.570 -0.931 0.000 2.355 400 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 400 I C 0.007 175.602 176.117 -0.871 0.000 0.999 400 I CA -0.482 60.427 61.300 -0.651 0.000 1.163 400 I CB 0.736 38.494 38.000 -0.404 0.000 1.316 400 I HN 0.682 nan 8.210 nan 0.000 0.454 401 A N 9.559 132.053 122.820 -0.543 0.000 2.311 401 A HA 0.904 5.224 4.320 -0.000 0.000 0.334 401 A C -2.542 174.938 177.584 -0.173 0.000 1.139 401 A CA -1.551 50.287 52.037 -0.332 0.000 0.830 401 A CB 1.001 19.976 19.000 -0.042 0.000 1.234 401 A HN 0.436 nan 8.150 nan 0.000 0.483 402 P HA 0.145 nan 4.420 nan 0.000 0.274 402 P C 0.119 177.397 177.300 -0.037 0.000 1.231 402 P CA 0.071 63.130 63.100 -0.068 0.000 0.790 402 P CB 0.480 32.152 31.700 -0.046 0.000 0.951 403 T N 0.860 115.394 114.554 -0.034 0.000 2.940 403 T HA -0.003 4.347 4.350 -0.000 0.000 0.309 403 T C -0.043 174.653 174.700 -0.007 0.000 1.056 403 T CA 0.049 62.139 62.100 -0.017 0.000 1.137 403 T CB -0.635 68.222 68.868 -0.020 0.000 0.976 403 T HN 0.272 nan 8.240 nan 0.000 0.547 404 D N 3.739 124.141 120.400 0.004 0.000 2.402 404 D HA 0.175 4.815 4.640 -0.000 0.000 0.235 404 D C -0.035 176.267 176.300 0.004 0.000 1.226 404 D CA 0.088 54.093 54.000 0.008 0.000 0.918 404 D CB 0.328 41.138 40.800 0.017 0.000 1.043 404 D HN 0.537 nan 8.370 nan 0.000 0.506 405 Q N 1.791 121.590 119.800 -0.001 0.000 2.230 405 Q HA 0.501 4.841 4.340 -0.000 0.000 0.248 405 Q C 1.212 177.211 176.000 -0.000 0.000 0.915 405 Q CA -0.638 55.163 55.803 -0.003 0.000 0.900 405 Q CB 1.471 30.204 28.738 -0.008 0.000 1.229 405 Q HN 0.538 nan 8.270 nan 0.000 0.439 406 G N 1.643 110.443 108.800 -0.000 0.000 2.424 406 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 406 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 406 G C 0.173 175.073 174.900 0.000 0.000 1.202 406 G CA 0.388 45.489 45.100 0.001 0.000 0.793 406 G HN 0.595 nan 8.290 nan 0.000 0.534 407 T N 1.901 116.454 114.554 -0.002 0.000 2.752 407 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 407 T C -0.299 174.399 174.700 -0.004 0.000 0.923 407 T CA 0.326 62.425 62.100 -0.003 0.000 1.112 407 T CB 0.936 69.802 68.868 -0.004 0.000 0.884 407 T HN 0.246 nan 8.240 nan 0.000 0.525 408 Q N 2.210 122.008 119.800 -0.003 0.000 2.333 408 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 408 Q C 0.331 176.329 176.000 -0.004 0.000 1.012 408 Q CA -0.869 54.932 55.803 -0.003 0.000 0.824 408 Q CB 1.803 30.541 28.738 -0.000 0.000 1.290 408 Q HN 0.777 nan 8.270 nan 0.000 0.449 409 T N -1.541 113.009 114.554 -0.006 0.000 2.788 409 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 409 T C 1.322 176.020 174.700 -0.004 0.000 1.007 409 T CA 0.103 62.199 62.100 -0.006 0.000 1.005 409 T CB 0.885 69.747 68.868 -0.010 0.000 1.012 409 T HN 0.727 nan 8.240 nan 0.000 0.530 410 E N 0.143 120.341 120.200 -0.003 0.000 2.204 410 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 410 E C 2.365 178.963 176.600 -0.002 0.000 0.989 410 E CA 1.393 57.793 56.400 -0.001 0.000 0.824 410 E CB -1.129 28.571 29.700 -0.001 0.000 0.756 410 E HN 0.920 nan 8.360 nan 0.000 0.477 411 A N 0.246 123.063 122.820 -0.006 0.000 1.898 411 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 411 A C 2.391 179.970 177.584 -0.009 0.000 1.181 411 A CA 1.600 53.632 52.037 -0.008 0.000 0.620 411 A CB -0.370 18.623 19.000 -0.012 0.000 0.819 411 A HN 0.543 nan 8.150 nan 0.000 0.442 412 L N 0.047 121.264 121.223 -0.010 0.000 2.046 412 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 412 L C 2.431 179.300 176.870 -0.001 0.000 1.077 412 L CA 2.238 57.072 54.840 -0.010 0.000 0.747 412 L CB -0.927 41.125 42.059 -0.011 0.000 0.896 412 L HN 0.517 nan 8.230 nan 0.000 0.432 413 Q N -1.166 118.635 119.800 0.002 0.000 2.061 413 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 413 Q C 2.286 178.293 176.000 0.012 0.000 0.984 413 Q CA 1.902 57.709 55.803 0.008 0.000 0.846 413 Q CB -0.259 28.483 28.738 0.007 0.000 0.902 413 Q HN 0.489 nan 8.270 nan 0.000 0.421 414 Q N 0.807 120.613 119.800 0.009 0.000 2.061 414 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 414 Q C 1.863 177.872 176.000 0.015 0.000 0.984 414 Q CA 1.258 57.068 55.803 0.012 0.000 0.846 414 Q CB -0.376 28.367 28.738 0.008 0.000 0.902 414 Q HN 0.335 nan 8.270 nan 0.000 0.421 415 L N 0.369 121.596 121.223 0.007 0.000 2.046 415 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 415 L C 2.036 178.918 176.870 0.021 0.000 1.077 415 L CA 1.926 56.769 54.840 0.005 0.000 0.747 415 L CB -0.528 41.523 42.059 -0.013 0.000 0.896 415 L HN 0.314 nan 8.230 nan 0.000 0.432 416 Q N -1.127 118.687 119.800 0.023 0.000 2.124 416 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 416 Q C 2.327 178.361 176.000 0.057 0.000 0.977 416 Q CA 2.002 57.829 55.803 0.040 0.000 0.850 416 Q CB -0.090 28.667 28.738 0.032 0.000 0.901 416 Q HN 0.344 nan 8.270 nan 0.000 0.429 417 K N 0.379 120.806 120.400 0.045 0.000 2.031 417 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 417 K C 1.574 178.213 176.600 0.064 0.000 1.049 417 K CA 1.373 57.690 56.287 0.049 0.000 0.939 417 K CB -0.505 32.016 32.500 0.035 0.000 0.717 417 K HN 0.373 nan 8.250 nan 0.000 0.438 418 D N 0.072 120.507 120.400 0.059 0.000 2.133 418 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 418 D C 2.000 178.370 176.300 0.117 0.000 0.997 418 D CA 1.795 55.838 54.000 0.071 0.000 0.840 418 D CB -0.544 40.285 40.800 0.049 0.000 0.947 418 D HN 0.277 nan 8.370 nan 0.000 0.452 419 S N 0.074 115.854 115.700 0.134 0.000 2.355 419 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 419 S C 1.833 176.610 174.600 0.296 0.000 1.031 419 S CA 1.518 59.870 58.200 0.253 0.000 0.993 419 S CB -0.039 63.274 63.200 0.188 0.000 0.859 419 S HN 0.072 nan 8.310 nan 0.000 0.453 420 E N 1.337 121.644 120.200 0.179 0.000 2.153 420 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 420 E C 1.889 178.546 176.600 0.096 0.000 0.988 420 E CA 1.371 57.847 56.400 0.127 0.000 0.811 420 E CB -0.671 29.082 29.700 0.088 0.000 0.746 420 E HN 0.519 nan 8.360 nan 0.000 0.466 421 A N 0.454 123.335 122.820 0.102 0.000 1.877 421 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 421 A C 2.340 179.998 177.584 0.123 0.000 1.186 421 A CA 1.549 53.640 52.037 0.089 0.000 0.620 421 A CB -0.653 18.397 19.000 0.084 0.000 0.822 421 A HN 0.345 nan 8.150 nan 0.000 0.443 422 I N -1.206 119.470 120.570 0.177 0.000 2.202 422 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 422 I C 2.710 178.935 176.117 0.179 0.000 1.091 422 I CA 1.408 62.861 61.300 0.256 0.000 1.368 422 I CB -0.351 37.826 38.000 0.295 0.000 1.058 422 I HN 0.339 nan 8.210 nan 0.000 0.410 423 R N 0.644 121.130 120.500 -0.023 0.000 2.083 423 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 423 R C 2.526 178.765 176.300 -0.102 0.000 1.137 423 R CA 2.086 58.053 56.100 -0.221 0.000 0.951 423 R CB -0.400 29.749 30.300 -0.251 0.000 0.851 423 R HN 0.265 nan 8.270 nan 0.000 0.434 424 S N 0.181 115.860 115.700 -0.035 0.000 2.372 424 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 424 S C 1.893 176.446 174.600 -0.079 0.000 1.044 424 S CA 1.760 59.935 58.200 -0.042 0.000 1.050 424 S CB -0.080 63.114 63.200 -0.011 0.000 0.901 424 S HN 0.492 nan 8.310 nan 0.000 0.447 425 Q N -1.733 118.018 119.800 -0.081 0.000 2.163 425 Q HA 0.038 4.378 4.340 -0.000 0.000 0.198 425 Q C 0.884 176.664 176.000 -0.367 0.000 0.954 425 Q CA 1.120 56.776 55.803 -0.245 0.000 0.851 425 Q CB 0.047 28.555 28.738 -0.384 0.000 0.928 425 Q HN 0.738 nan 8.270 nan 0.000 0.459 426 Y N -1.322 118.900 120.300 -0.130 0.000 2.531 426 Y HA 0.333 4.883 4.550 -0.000 0.000 0.249 426 Y C 1.638 176.999 175.900 -0.897 0.000 1.168 426 Y CA -0.033 57.904 58.100 -0.271 0.000 1.226 426 Y CB 0.199 38.568 38.460 -0.153 0.000 1.177 426 Y HN 0.073 nan 8.280 nan 0.000 0.527 427 A N 0.562 122.977 122.820 -0.675 0.000 1.927 427 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 427 A C 1.807 178.984 177.584 -0.677 0.000 1.185 427 A CA 2.527 54.050 52.037 -0.857 0.000 0.639 427 A CB -1.159 17.656 19.000 -0.308 0.000 0.820 427 A HN 0.790 nan 8.150 nan 0.000 0.451 428 H N -4.330 114.488 119.070 -0.420 0.000 2.545 428 H HA -0.019 4.536 4.556 -0.000 0.000 0.282 428 H C 1.405 176.525 175.328 -0.348 0.000 1.020 428 H CA 1.411 57.260 56.048 -0.332 0.000 1.243 428 H CB -0.469 29.102 29.762 -0.318 0.000 1.377 428 H HN 0.546 nan 8.280 nan 0.000 0.581 429 Y N 0.085 119.931 120.300 -0.757 0.000 2.490 429 Y HA 0.118 4.668 4.550 -0.000 0.000 0.285 429 Y C 0.197 176.053 175.900 -0.073 0.000 1.117 429 Y CA -0.359 57.504 58.100 -0.395 0.000 1.262 429 Y CB 0.237 38.514 38.460 -0.305 0.000 1.043 429 Y HN 0.109 nan 8.280 nan 0.000 0.553 430 F N 1.018 120.974 119.950 0.009 0.000 2.427 430 F HA 0.134 4.661 4.527 -0.000 0.000 0.352 430 F C 1.244 177.000 175.800 -0.073 0.000 1.100 430 F CA -1.394 56.592 58.000 -0.024 0.000 1.191 430 F CB 0.448 39.442 39.000 -0.010 0.000 1.128 430 F HN 0.046 nan 8.300 nan 0.000 0.533 431 D N 1.328 121.735 120.400 0.011 0.000 2.194 431 D HA 0.004 4.644 4.640 -0.000 0.000 0.204 431 D C 0.191 176.420 176.300 -0.118 0.000 0.964 431 D CA 1.245 55.152 54.000 -0.155 0.000 0.846 431 D CB 0.467 40.931 40.800 -0.558 0.000 0.962 431 D HN 0.270 nan 8.370 nan 0.000 0.490 432 L N -0.171 120.968 121.223 -0.140 0.000 2.513 432 L HA 0.292 4.632 4.340 -0.000 0.000 0.261 432 L C -1.445 175.443 176.870 0.029 0.000 0.945 432 L CA -0.406 54.429 54.840 -0.008 0.000 0.848 432 L CB 2.466 44.530 42.059 0.009 0.000 1.334 432 L HN -0.379 nan 8.230 nan 0.000 0.407 433 S N 5.104 120.868 115.700 0.107 0.000 2.437 433 S HA 0.792 5.262 4.470 -0.000 0.000 0.305 433 S C -0.678 173.971 174.600 0.081 0.000 1.109 433 S CA -0.479 57.803 58.200 0.136 0.000 1.099 433 S CB 0.844 64.193 63.200 0.248 0.000 1.004 433 S HN 0.524 nan 8.310 nan 0.000 0.475 434 L N 2.739 123.969 121.223 0.012 0.000 2.354 434 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 434 L C -0.608 176.233 176.870 -0.049 0.000 1.005 434 L CA -1.082 53.755 54.840 -0.006 0.000 0.819 434 L CB 1.866 43.913 42.059 -0.020 0.000 1.311 434 L HN 0.310 nan 8.230 nan 0.000 0.423 435 V N 1.506 121.406 119.914 -0.024 0.000 2.509 435 V HA 0.141 4.261 4.120 -0.000 0.000 0.284 435 V C 0.232 176.292 176.094 -0.055 0.000 1.047 435 V CA -0.564 61.711 62.300 -0.042 0.000 0.952 435 V CB 1.538 33.356 31.823 -0.009 0.000 0.988 435 V HN 0.675 nan 8.190 nan 0.000 0.469 436 N N 4.267 122.920 118.700 -0.078 0.000 2.466 436 N HA 0.060 4.800 4.740 -0.000 0.000 0.263 436 N C 0.087 175.571 175.510 -0.044 0.000 1.178 436 N CA 0.185 53.195 53.050 -0.067 0.000 0.983 436 N CB -0.169 38.267 38.487 -0.086 0.000 1.331 436 N HN 0.508 nan 8.380 nan 0.000 0.500 437 N N 2.447 121.130 118.700 -0.028 0.000 2.558 437 N HA 0.281 5.021 4.740 -0.000 0.000 0.281 437 N C -0.208 175.294 175.510 -0.014 0.000 1.219 437 N CA 0.169 53.208 53.050 -0.019 0.000 0.942 437 N CB 0.139 38.621 38.487 -0.009 0.000 1.241 437 N HN 0.727 nan 8.380 nan 0.000 0.511 438 G N -1.262 107.528 108.800 -0.016 0.000 2.697 438 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 438 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 438 G C 0.611 175.518 174.900 0.013 0.000 1.179 438 G CA -0.613 44.486 45.100 -0.003 0.000 0.765 438 G HN 0.002 nan 8.290 nan 0.000 0.649 439 V N 1.091 121.036 119.914 0.052 0.000 2.379 439 V HA -0.063 4.056 4.120 -0.000 0.000 0.245 439 V C 2.509 178.604 176.094 0.003 0.000 1.044 439 V CA 2.578 64.913 62.300 0.058 0.000 1.036 439 V CB -0.427 31.503 31.823 0.179 0.000 0.664 439 V HN 0.774 nan 8.190 nan 0.000 0.453 440 D N 0.367 120.772 120.400 0.007 0.000 2.178 440 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 440 D C 2.303 178.600 176.300 -0.005 0.000 0.974 440 D CA 1.528 55.523 54.000 -0.008 0.000 0.841 440 D CB -0.047 40.752 40.800 -0.002 0.000 0.953 440 D HN 0.633 nan 8.370 nan 0.000 0.478 441 E N 0.575 120.775 120.200 -0.000 0.000 2.112 441 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 441 E C 2.142 178.742 176.600 0.001 0.000 0.979 441 E CA 1.343 57.744 56.400 0.002 0.000 0.814 441 E CB -1.194 28.508 29.700 0.003 0.000 0.762 441 E HN 0.224 nan 8.360 nan 0.000 0.460 442 T N 1.063 115.612 114.554 -0.007 0.000 2.777 442 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 442 T C 2.084 176.775 174.700 -0.014 0.000 1.040 442 T CA 1.053 63.145 62.100 -0.013 0.000 1.141 442 T CB -0.245 68.605 68.868 -0.030 0.000 0.868 442 T HN 0.288 nan 8.240 nan 0.000 0.444 443 L N 1.010 122.216 121.223 -0.029 0.000 2.042 443 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 443 L C 3.275 180.143 176.870 -0.003 0.000 1.076 443 L CA 2.090 56.908 54.840 -0.038 0.000 0.749 443 L CB -0.947 41.079 42.059 -0.055 0.000 0.893 443 L HN 0.357 nan 8.230 nan 0.000 0.432 444 K N 0.684 121.088 120.400 0.006 0.000 1.991 444 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 444 K C 2.017 178.640 176.600 0.038 0.000 1.049 444 K CA 1.706 58.007 56.287 0.022 0.000 0.932 444 K CB -0.818 31.693 32.500 0.019 0.000 0.717 444 K HN 0.311 nan 8.250 nan 0.000 0.441 445 K N -0.251 120.172 120.400 0.038 0.000 2.152 445 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 445 K C 2.186 178.838 176.600 0.087 0.000 1.048 445 K CA 1.398 57.719 56.287 0.057 0.000 0.933 445 K CB -0.313 32.218 32.500 0.052 0.000 0.721 445 K HN 0.280 nan 8.250 nan 0.000 0.447 446 L N 1.672 122.942 121.223 0.079 0.000 2.044 446 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 446 L C 2.113 179.070 176.870 0.145 0.000 1.075 446 L CA 1.643 56.556 54.840 0.122 0.000 0.747 446 L CB -0.439 41.652 42.059 0.054 0.000 0.903 446 L HN 0.121 nan 8.230 nan 0.000 0.435 447 Q N -0.576 119.283 119.800 0.098 0.000 2.167 447 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 447 Q C 1.980 178.067 176.000 0.146 0.000 0.970 447 Q CA 1.645 57.535 55.803 0.145 0.000 0.855 447 Q CB -0.029 28.783 28.738 0.122 0.000 0.911 447 Q HN 0.663 nan 8.270 nan 0.000 0.438 448 E N 0.711 120.967 120.200 0.093 0.000 2.046 448 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 448 E C 2.001 178.618 176.600 0.029 0.000 0.982 448 E CA 0.880 57.316 56.400 0.059 0.000 0.800 448 E CB -0.089 29.642 29.700 0.052 0.000 0.756 448 E HN 0.304 nan 8.360 nan 0.000 0.449 449 A N 1.005 123.858 122.820 0.056 0.000 1.933 449 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 449 A C 1.961 179.344 177.584 -0.335 0.000 1.175 449 A CA 1.014 53.068 52.037 0.028 0.000 0.628 449 A CB -0.673 18.479 19.000 0.253 0.000 0.814 449 A HN 0.298 nan 8.150 nan 0.000 0.444 450 F N 1.354 120.998 119.950 -0.510 0.000 2.075 450 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 450 F C 1.806 177.356 175.800 -0.418 0.000 1.113 450 F CA 2.208 59.740 58.000 -0.779 0.000 1.218 450 F CB -0.237 38.598 39.000 -0.275 0.000 0.984 450 F HN 0.237 nan 8.300 nan 0.000 0.472 451 D N -0.100 120.248 120.400 -0.087 0.000 2.182 451 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 451 D C 2.085 178.278 176.300 -0.177 0.000 0.986 451 D CA 1.333 55.277 54.000 -0.094 0.000 0.847 451 D CB -0.450 40.372 40.800 0.036 0.000 0.942 451 D HN 0.520 nan 8.370 nan 0.000 0.467 452 Q N -0.056 119.637 119.800 -0.177 0.000 2.432 452 Q HA 0.173 4.513 4.340 -0.000 0.000 0.205 452 Q C 0.559 176.462 176.000 -0.163 0.000 0.945 452 Q CA 0.067 55.793 55.803 -0.128 0.000 0.924 452 Q CB 0.343 29.041 28.738 -0.067 0.000 1.016 452 Q HN 0.116 nan 8.270 nan 0.000 0.503 453 A N 0.406 123.042 122.820 -0.306 0.000 2.440 453 A HA 0.195 4.515 4.320 -0.000 0.000 0.251 453 A C -0.214 177.269 177.584 -0.169 0.000 1.089 453 A CA -0.425 51.467 52.037 -0.242 0.000 0.779 453 A CB 0.345 19.091 19.000 -0.423 0.000 1.022 453 A HN 0.329 nan 8.150 nan 0.000 0.492 454 C N 2.228 121.487 119.300 -0.068 0.000 2.350 454 C HA 0.695 5.155 4.460 -0.000 0.000 0.348 454 C C 0.918 175.887 174.990 -0.035 0.000 1.260 454 C CA -0.361 58.628 59.018 -0.049 0.000 1.966 454 C CB 0.253 27.983 27.740 -0.017 0.000 2.380 454 C HN 0.937 nan 8.230 nan 0.000 0.535 455 S N 1.236 116.910 115.700 -0.044 0.000 2.513 455 S HA 0.866 5.336 4.470 -0.000 0.000 0.299 455 S C -0.662 173.927 174.600 -0.019 0.000 1.087 455 S CA -0.308 57.874 58.200 -0.030 0.000 1.012 455 S CB 1.530 64.697 63.200 -0.057 0.000 1.044 455 S HN 1.108 nan 8.310 nan 0.000 0.485 456 S N 2.099 117.794 115.700 -0.008 0.000 2.542 456 S HA 0.912 5.382 4.470 -0.000 0.000 0.293 456 S C -2.125 172.473 174.600 -0.004 0.000 1.089 456 S CA -1.782 56.415 58.200 -0.005 0.000 0.961 456 S CB -0.029 63.171 63.200 0.001 0.000 1.062 456 S HN 0.710 nan 8.310 nan 0.000 0.483 457 P HA 0.421 nan 4.420 nan 0.000 0.282 457 P C -0.471 176.830 177.300 0.002 0.000 1.286 457 P CA -0.164 62.935 63.100 -0.002 0.000 0.777 457 P CB -0.011 31.689 31.700 -0.001 0.000 1.184 458 Q N 0.000 119.801 119.800 0.002 0.000 2.315 458 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 458 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 458 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481