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 2uwn_1_A DATA FIRST_RESID 320 DATA SEQUENCE MGLKPcDYPD IKHGGLYHEN MRRPYFPVAV GKYYSYYcDE HFETPSGSYW DATA SEQUENCE DHIHcTQDGW SPAVPcLRKc YFPYLENGYN QNHGRKFVQG KSIDVAcHPG DATA SEQUENCE YALPKAQTTV TcMENGWSPT PRcIRVKTcS KSSIDIENGF ISESQYTYAL DATA SEQUENCE KEKAKYQcKL GYVTADGETS GSITcGKDGW SAQPTcI 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 320 M HA 0.000 nan 4.480 nan 0.000 0.227 320 M C 0.000 176.295 176.300 -0.008 0.000 1.140 320 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 320 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 321 G N 1.056 109.851 108.800 -0.008 0.000 2.723 321 G HA2 0.608 4.570 3.960 0.003 0.000 0.295 321 G HA3 0.608 4.570 3.960 0.003 0.000 0.295 321 G C -0.872 174.021 174.900 -0.012 0.000 1.464 321 G CA -0.185 44.909 45.100 -0.010 0.000 1.012 321 G HN 1.219 nan 8.290 nan 0.000 0.522 322 L N 2.528 123.742 121.223 -0.016 0.000 2.796 322 L HA 0.425 4.767 4.340 0.003 0.000 0.235 322 L C -0.352 176.502 176.870 -0.026 0.000 1.344 322 L CA 0.142 54.970 54.840 -0.020 0.000 1.245 322 L CB -0.584 41.462 42.059 -0.022 0.000 1.556 322 L HN 0.272 nan 8.230 nan 0.000 0.423 323 K N 1.103 121.491 120.400 -0.021 0.000 2.354 323 K HA 0.778 5.100 4.320 0.003 0.000 0.238 323 K C -1.960 174.629 176.600 -0.019 0.000 1.068 323 K CA -1.314 54.959 56.287 -0.022 0.000 0.925 323 K CB 0.332 32.825 32.500 -0.011 0.000 1.286 323 K HN 0.183 nan 8.250 nan 0.000 0.500 324 P HA 0.526 nan 4.420 nan 0.000 0.309 324 P C -0.837 176.439 177.300 -0.040 0.000 1.302 324 P CA -0.582 62.503 63.100 -0.025 0.000 0.835 324 P CB 0.853 32.562 31.700 0.015 0.000 1.324 325 c N -0.088 118.464 118.600 -0.079 0.000 2.366 325 c HA 0.473 5.044 4.570 0.003 0.000 0.345 325 c C 0.508 174.726 174.090 0.214 0.000 1.209 325 c CA -0.306 55.941 56.329 -0.137 0.000 2.050 325 c CB 0.716 42.797 42.510 -0.716 0.000 2.359 325 c HN 0.513 nan 8.230 nan 0.000 0.527 326 D N -0.626 119.953 120.400 0.297 0.000 2.451 326 D HA 0.151 4.793 4.640 0.003 0.000 0.259 326 D C -0.518 176.081 176.300 0.499 0.000 1.201 326 D CA -0.124 54.121 54.000 0.410 0.000 1.028 326 D CB 0.441 41.387 40.800 0.243 0.000 1.095 326 D HN 0.601 nan 8.370 nan 0.000 0.539 327 Y N 1.909 122.150 120.300 -0.099 0.000 2.721 327 Y HA 0.081 4.633 4.550 0.003 0.000 0.329 327 Y C -1.753 173.923 175.900 -0.373 0.000 1.211 327 Y CA -1.211 56.457 58.100 -0.720 0.000 1.512 327 Y CB 0.345 38.374 38.460 -0.718 0.000 1.249 327 Y HN -0.012 nan 8.280 nan 0.000 0.549 328 P HA 0.030 nan 4.420 nan 0.000 0.280 328 P C -1.012 175.829 177.300 -0.765 0.000 1.300 328 P CA -0.202 62.251 63.100 -1.078 0.000 0.785 328 P CB 0.685 31.299 31.700 -1.809 0.000 0.874 329 D N 4.331 124.503 120.400 -0.381 0.000 2.455 329 D HA 0.094 4.736 4.640 0.003 0.000 0.234 329 D C 0.083 176.199 176.300 -0.308 0.000 1.224 329 D CA -0.213 53.641 54.000 -0.245 0.000 0.999 329 D CB -0.533 40.193 40.800 -0.124 0.000 1.072 329 D HN 0.273 nan 8.370 nan 0.000 0.514 330 I N 4.145 124.484 120.570 -0.386 0.000 2.363 330 I HA 0.059 4.231 4.170 0.003 0.000 0.292 330 I C 0.888 176.811 176.117 -0.323 0.000 1.075 330 I CA -0.551 60.515 61.300 -0.390 0.000 1.333 330 I CB 0.410 38.122 38.000 -0.481 0.000 1.415 330 I HN -0.038 nan 8.210 nan 0.000 0.502 331 K N 6.083 126.304 120.400 -0.299 0.000 2.339 331 K HA 0.120 4.442 4.320 0.003 0.000 0.286 331 K C 0.500 176.842 176.600 -0.429 0.000 1.050 331 K CA -0.121 55.925 56.287 -0.402 0.000 0.956 331 K CB 0.338 32.639 32.500 -0.332 0.000 0.990 331 K HN 0.605 nan 8.250 nan 0.000 0.475 332 H N -0.863 117.976 119.070 -0.385 0.000 2.992 332 H HA -0.178 4.379 4.556 0.003 0.000 0.266 332 H C 0.639 175.746 175.328 -0.369 0.000 1.200 332 H CA 1.172 56.860 56.048 -0.600 0.000 1.135 332 H CB -1.421 27.487 29.762 -1.423 0.000 1.282 332 H HN 0.864 nan 8.280 nan 0.000 0.351 333 G N -1.684 106.980 108.800 -0.227 0.000 2.650 333 G HA2 0.671 4.632 3.960 0.003 0.000 0.310 333 G HA3 0.671 4.632 3.960 0.003 0.000 0.310 333 G C -0.411 174.173 174.900 -0.527 0.000 1.270 333 G CA 0.147 45.074 45.100 -0.289 0.000 0.810 333 G HN 0.725 nan 8.290 nan 0.000 0.493 334 G N -1.466 106.739 108.800 -0.992 0.000 2.489 334 G HA2 0.530 4.491 3.960 0.003 0.000 0.291 334 G HA3 0.530 4.491 3.960 0.003 0.000 0.291 334 G C -1.575 172.800 174.900 -0.875 0.000 1.487 334 G CA -0.830 43.737 45.100 -0.889 0.000 0.795 334 G HN 0.623 nan 8.290 nan 0.000 0.513 335 L N 0.698 121.682 121.223 -0.399 0.000 2.350 335 L HA 0.426 4.768 4.340 0.003 0.000 0.275 335 L C -0.112 176.770 176.870 0.020 0.000 1.099 335 L CA -0.866 53.866 54.840 -0.180 0.000 0.808 335 L CB 0.816 42.771 42.059 -0.174 0.000 1.149 335 L HN 0.535 nan 8.230 nan 0.000 0.442 336 Y N 1.912 122.313 120.300 0.169 0.000 2.314 336 Y HA 0.087 4.639 4.550 0.003 0.000 0.334 336 Y C 0.851 176.802 175.900 0.085 0.000 1.266 336 Y CA -0.224 57.941 58.100 0.109 0.000 1.391 336 Y CB 0.199 38.672 38.460 0.022 0.000 1.306 336 Y HN 0.475 nan 8.280 nan 0.000 0.558 337 H N 0.701 119.933 119.070 0.270 0.000 2.692 337 H HA -0.213 4.344 4.556 0.003 0.000 0.316 337 H C 1.511 176.879 175.328 0.067 0.000 1.176 337 H CA 0.879 57.004 56.048 0.129 0.000 1.142 337 H CB -0.769 29.058 29.762 0.109 0.000 1.475 337 H HN 0.800 nan 8.280 nan 0.000 0.423 338 E N 1.015 121.312 120.200 0.162 0.000 2.097 338 E HA -0.208 4.144 4.350 0.003 0.000 0.196 338 E C 1.763 178.388 176.600 0.042 0.000 1.000 338 E CA 1.788 58.252 56.400 0.106 0.000 0.804 338 E CB 0.069 29.825 29.700 0.094 0.000 0.740 338 E HN 0.889 nan 8.360 nan 0.000 0.454 339 N N -0.635 118.090 118.700 0.042 0.000 2.244 339 N HA -0.156 4.586 4.740 0.003 0.000 0.183 339 N C 1.822 177.312 175.510 -0.033 0.000 1.016 339 N CA 1.332 54.383 53.050 0.001 0.000 0.866 339 N CB -0.129 38.371 38.487 0.021 0.000 0.980 339 N HN 0.061 nan 8.380 nan 0.000 0.430 340 M N 0.345 119.929 119.600 -0.026 0.000 2.193 340 M HA 0.075 4.557 4.480 0.003 0.000 0.265 340 M C 1.875 177.949 176.300 -0.376 0.000 1.071 340 M CA 1.173 56.409 55.300 -0.108 0.000 1.140 340 M CB -0.603 31.963 32.600 -0.055 0.000 1.369 340 M HN 0.237 nan 8.290 nan 0.000 0.423 341 R N -0.661 119.637 120.500 -0.337 0.000 2.193 341 R HA 0.069 4.411 4.340 0.003 0.000 0.213 341 R C 0.829 176.942 176.300 -0.312 0.000 1.055 341 R CA 0.305 56.066 56.100 -0.564 0.000 0.995 341 R CB 0.075 30.122 30.300 -0.421 0.000 0.893 341 R HN 0.180 nan 8.270 nan 0.000 0.459 342 R N 1.862 122.296 120.500 -0.111 0.000 2.229 342 R HA 0.168 4.510 4.340 0.003 0.000 0.328 342 R C -2.075 174.177 176.300 -0.080 0.000 1.009 342 R CA -1.693 54.404 56.100 -0.007 0.000 0.864 342 R CB 1.071 31.284 30.300 -0.144 0.000 1.085 342 R HN -0.073 nan 8.270 nan 0.000 0.453 343 P HA 0.078 nan 4.420 nan 0.000 0.231 343 P C -0.308 177.125 177.300 0.223 0.000 1.833 343 P CA -0.072 63.106 63.100 0.130 0.000 1.023 343 P CB -0.000 31.762 31.700 0.104 0.000 1.643 344 Y N -0.964 119.381 120.300 0.076 0.000 2.569 344 Y HA -0.060 4.492 4.550 0.003 0.000 0.293 344 Y C 0.984 176.842 175.900 -0.070 0.000 1.144 344 Y CA -0.462 57.609 58.100 -0.047 0.000 1.321 344 Y CB -0.439 37.939 38.460 -0.137 0.000 0.982 344 Y HN -0.056 nan 8.280 nan 0.000 0.558 345 F N 2.167 122.281 119.950 0.274 0.000 2.418 345 F HA 0.177 4.706 4.527 0.003 0.000 0.341 345 F C -1.495 174.408 175.800 0.171 0.000 1.120 345 F CA -2.956 55.194 58.000 0.250 0.000 1.232 345 F CB -0.320 38.855 39.000 0.292 0.000 1.175 345 F HN -0.160 nan 8.300 nan 0.000 0.569 346 P HA 0.028 nan 4.420 nan 0.000 0.265 346 P C -0.642 176.784 177.300 0.211 0.000 1.187 346 P CA -0.000 63.291 63.100 0.319 0.000 0.766 346 P CB 0.863 32.671 31.700 0.181 0.000 0.820 347 V N 2.404 122.453 119.914 0.226 0.000 2.483 347 V HA 0.470 4.592 4.120 0.003 0.000 0.295 347 V C 0.639 176.741 176.094 0.013 0.000 1.035 347 V CA -0.727 61.609 62.300 0.060 0.000 0.896 347 V CB 1.452 33.317 31.823 0.071 0.000 0.986 347 V HN 0.831 nan 8.190 nan 0.000 0.447 348 A N 4.795 127.601 122.820 -0.023 0.000 2.425 348 A HA 0.499 4.820 4.320 0.003 0.000 0.242 348 A C 0.086 177.629 177.584 -0.069 0.000 1.077 348 A CA -0.191 51.820 52.037 -0.042 0.000 0.781 348 A CB 0.270 19.245 19.000 -0.041 0.000 1.020 348 A HN 0.714 nan 8.150 nan 0.000 0.494 349 V N 1.599 121.471 119.914 -0.071 0.000 2.763 349 V HA 0.421 4.543 4.120 0.003 0.000 0.306 349 V C 1.661 177.732 176.094 -0.037 0.000 1.059 349 V CA 1.709 63.963 62.300 -0.076 0.000 1.138 349 V CB 0.221 32.004 31.823 -0.066 0.000 0.940 349 V HN 1.923 nan 8.190 nan 0.000 0.489 350 G N 3.642 112.440 108.800 -0.004 0.000 2.308 350 G HA2 -0.212 3.749 3.960 0.003 0.000 0.221 350 G HA3 -0.212 3.749 3.960 0.003 0.000 0.221 350 G C 0.398 175.368 174.900 0.117 0.000 1.032 350 G CA 0.043 45.180 45.100 0.062 0.000 0.623 350 G HN 0.594 nan 8.290 nan 0.000 0.506 351 K N 0.855 121.253 120.400 -0.003 0.000 2.485 351 K HA 0.438 4.759 4.320 0.003 0.000 0.277 351 K C -0.210 176.388 176.600 -0.003 0.000 0.990 351 K CA 0.703 56.912 56.287 -0.130 0.000 0.994 351 K CB 0.161 32.550 32.500 -0.186 0.000 0.906 351 K HN 0.675 nan 8.250 nan 0.000 0.488 352 Y N 0.239 120.427 120.300 -0.188 0.000 2.534 352 Y HA 0.498 5.050 4.550 0.003 0.000 0.345 352 Y C -1.534 174.244 175.900 -0.204 0.000 1.031 352 Y CA -1.410 56.636 58.100 -0.091 0.000 1.022 352 Y CB 0.798 39.197 38.460 -0.102 0.000 1.292 352 Y HN 0.321 nan 8.280 nan 0.000 0.459 353 Y N 1.043 121.579 120.300 0.395 0.000 2.462 353 Y HA 0.554 5.106 4.550 0.003 0.000 0.346 353 Y C 0.014 176.193 175.900 0.466 0.000 0.976 353 Y CA -1.345 56.973 58.100 0.364 0.000 1.044 353 Y CB 2.509 41.124 38.460 0.259 0.000 1.230 353 Y HN 0.803 nan 8.280 nan 0.000 0.455 354 S N 2.889 119.003 115.700 0.689 0.000 2.549 354 S HA 0.506 4.978 4.470 0.003 0.000 0.279 354 S C -0.947 173.948 174.600 0.492 0.000 1.321 354 S CA -0.340 58.153 58.200 0.488 0.000 1.054 354 S CB -0.146 63.349 63.200 0.493 0.000 0.899 354 S HN 0.628 nan 8.310 nan 0.000 0.497 355 Y N 0.320 120.732 120.300 0.186 0.000 2.609 355 Y HA 0.773 5.325 4.550 0.003 0.000 0.342 355 Y C -0.925 174.906 175.900 -0.115 0.000 1.058 355 Y CA -1.903 56.122 58.100 -0.126 0.000 1.055 355 Y CB 0.730 39.042 38.460 -0.247 0.000 1.292 355 Y HN 0.774 nan 8.280 nan 0.000 0.476 356 Y N -0.835 119.257 120.300 -0.347 0.000 2.621 356 Y HA 0.866 5.417 4.550 0.003 0.000 0.334 356 Y C -1.116 174.782 175.900 -0.004 0.000 1.074 356 Y CA -2.203 55.756 58.100 -0.234 0.000 1.149 356 Y CB 1.105 39.354 38.460 -0.353 0.000 1.302 356 Y HN 0.837 nan 8.280 nan 0.000 0.501 357 c N 2.058 120.828 118.600 0.284 0.000 2.507 357 c HA 0.403 4.975 4.570 0.003 0.000 0.319 357 c C -0.426 173.879 174.090 0.358 0.000 1.208 357 c CA -0.722 55.760 56.329 0.255 0.000 1.619 357 c CB 0.986 43.650 42.510 0.257 0.000 2.230 357 c HN 0.794 nan 8.230 nan 0.000 0.492 358 D N 1.014 121.588 120.400 0.289 0.000 2.369 358 D HA 0.073 4.714 4.640 0.003 0.000 0.241 358 D C 0.344 176.816 176.300 0.286 0.000 1.271 358 D CA 0.093 54.258 54.000 0.276 0.000 0.942 358 D CB 0.360 41.292 40.800 0.221 0.000 1.129 358 D HN 0.634 nan 8.370 nan 0.000 0.476 359 E N -0.694 119.600 120.200 0.157 0.000 2.481 359 E HA -0.119 4.233 4.350 0.003 0.000 0.263 359 E C -0.224 176.404 176.600 0.047 0.000 0.992 359 E CA 0.259 56.629 56.400 -0.050 0.000 0.938 359 E CB 0.071 29.628 29.700 -0.238 0.000 0.933 359 E HN 0.513 nan 8.360 nan 0.000 0.453 360 H N -0.088 119.019 119.070 0.061 0.000 3.428 360 H HA -0.195 4.363 4.556 0.003 0.000 0.204 360 H C -0.987 174.093 175.328 -0.414 0.000 1.078 360 H CA 1.038 56.997 56.048 -0.149 0.000 1.183 360 H CB -1.607 28.033 29.762 -0.203 0.000 1.132 360 H HN 0.295 nan 8.280 nan 0.000 0.323 361 F N -0.186 119.809 119.950 0.075 0.000 2.603 361 F HA 0.609 5.138 4.527 0.003 0.000 0.317 361 F C 0.161 176.005 175.800 0.074 0.000 1.066 361 F CA -0.678 57.355 58.000 0.055 0.000 0.941 361 F CB 2.217 41.255 39.000 0.064 0.000 1.291 361 F HN -0.015 nan 8.300 nan 0.000 0.472 362 E N -0.330 120.021 120.200 0.253 0.000 2.408 362 E HA 0.405 4.757 4.350 0.003 0.000 0.275 362 E C -1.214 175.477 176.600 0.152 0.000 0.935 362 E CA -0.908 55.591 56.400 0.165 0.000 0.775 362 E CB 2.580 32.335 29.700 0.092 0.000 1.277 362 E HN 0.664 nan 8.360 nan 0.000 0.455 363 T N -1.394 113.209 114.554 0.082 0.000 2.882 363 T HA 0.210 4.562 4.350 0.003 0.000 0.287 363 T C -1.993 172.739 174.700 0.053 0.000 1.014 363 T CA -1.527 60.615 62.100 0.069 0.000 1.049 363 T CB 0.992 69.808 68.868 -0.088 0.000 1.001 363 T HN 0.133 nan 8.240 nan 0.000 0.525 364 P HA -0.177 nan 4.420 nan 0.000 0.217 364 P C 1.870 179.178 177.300 0.014 0.000 1.151 364 P CA 1.581 64.713 63.100 0.053 0.000 0.849 364 P CB -0.203 31.538 31.700 0.069 0.000 0.787 365 S N -2.166 113.518 115.700 -0.026 0.000 2.447 365 S HA 0.074 4.545 4.470 0.003 0.000 0.233 365 S C 1.725 176.292 174.600 -0.055 0.000 1.006 365 S CA 1.019 59.181 58.200 -0.062 0.000 0.957 365 S CB -1.222 61.896 63.200 -0.138 0.000 0.773 365 S HN 0.316 nan 8.310 nan 0.000 0.507 366 G N 0.683 109.460 108.800 -0.040 0.000 2.163 366 G HA2 -0.195 3.767 3.960 0.003 0.000 0.213 366 G HA3 -0.195 3.767 3.960 0.003 0.000 0.213 366 G C 0.132 175.022 174.900 -0.018 0.000 0.991 366 G CA 0.137 45.228 45.100 -0.015 0.000 0.653 366 G HN 1.249 nan 8.290 nan 0.000 0.518 367 S N -0.589 115.063 115.700 -0.079 0.000 2.767 367 S HA 0.692 5.164 4.470 0.003 0.000 0.300 367 S C 0.905 175.495 174.600 -0.017 0.000 1.123 367 S CA -0.086 58.062 58.200 -0.087 0.000 0.992 367 S CB 0.977 63.988 63.200 -0.314 0.000 1.138 367 S HN 1.221 nan 8.310 nan 0.000 0.550 368 Y N -0.910 119.446 120.300 0.093 0.000 2.490 368 Y HA 0.427 4.978 4.550 0.003 0.000 0.281 368 Y C 0.333 176.355 175.900 0.204 0.000 1.174 368 Y CA -1.111 57.080 58.100 0.151 0.000 1.295 368 Y CB -0.024 38.544 38.460 0.180 0.000 1.062 368 Y HN 0.720 nan 8.280 nan 0.000 0.522 369 W N 0.428 121.417 121.300 -0.519 0.000 3.296 369 W HA 0.691 5.352 4.660 0.003 0.000 0.314 369 W C -1.983 174.206 176.519 -0.550 0.000 1.238 369 W CA -0.979 56.068 57.345 -0.496 0.000 1.193 369 W CB 1.579 30.837 29.460 -0.336 0.000 1.383 369 W HN -0.081 nan 8.180 nan 0.000 0.545 370 D N -0.219 119.665 120.400 -0.861 0.000 3.103 370 D HA 0.324 4.966 4.640 0.003 0.000 0.337 370 D C -1.599 174.392 176.300 -0.515 0.000 1.356 370 D CA -0.406 53.084 54.000 -0.851 0.000 0.951 370 D CB 1.441 41.936 40.800 -0.509 0.000 1.438 370 D HN 0.567 nan 8.370 nan 0.000 0.562 371 H N -0.252 118.854 119.070 0.060 0.000 2.489 371 H HA 0.546 5.104 4.556 0.003 0.000 0.343 371 H C -0.392 175.026 175.328 0.151 0.000 1.086 371 H CA -0.648 55.518 56.048 0.197 0.000 1.198 371 H CB 1.583 31.357 29.762 0.019 0.000 1.490 371 H HN 0.145 nan 8.280 nan 0.000 0.504 372 I N 0.319 121.042 120.570 0.254 0.000 2.392 372 I HA 0.410 4.582 4.170 0.003 0.000 0.295 372 I C -0.360 175.846 176.117 0.149 0.000 0.985 372 I CA -0.707 60.642 61.300 0.081 0.000 1.221 372 I CB 1.317 39.182 38.000 -0.225 0.000 1.366 372 I HN 0.474 nan 8.210 nan 0.000 0.467 373 H N 4.328 123.696 119.070 0.496 0.000 2.495 373 H HA 0.236 4.794 4.556 0.003 0.000 0.348 373 H C -0.882 174.608 175.328 0.270 0.000 1.113 373 H CA -0.760 55.535 56.048 0.412 0.000 1.195 373 H CB 2.304 32.183 29.762 0.195 0.000 1.521 373 H HN 0.846 nan 8.280 nan 0.000 0.509 374 c N 4.970 123.600 118.600 0.049 0.000 2.492 374 c HA 0.237 4.809 4.570 0.003 0.000 0.362 374 c C 0.537 174.512 174.090 -0.191 0.000 1.207 374 c CA -0.005 56.028 56.329 -0.494 0.000 1.626 374 c CB -1.863 40.275 42.510 -0.621 0.000 2.239 374 c HN 0.719 nan 8.230 nan 0.000 0.547 375 T N 4.952 119.413 114.554 -0.154 0.000 2.912 375 T HA 0.190 4.542 4.350 0.003 0.000 0.280 375 T C 1.338 175.974 174.700 -0.106 0.000 0.989 375 T CA -0.377 61.677 62.100 -0.077 0.000 0.995 375 T CB 1.400 70.255 68.868 -0.022 0.000 1.077 375 T HN 0.780 nan 8.240 nan 0.000 0.531 376 Q N 0.585 120.344 119.800 -0.067 0.000 2.291 376 Q HA -0.146 4.196 4.340 0.003 0.000 0.206 376 Q C 0.078 176.046 176.000 -0.054 0.000 0.976 376 Q CA 1.486 57.253 55.803 -0.060 0.000 0.875 376 Q CB -0.005 28.709 28.738 -0.039 0.000 0.927 376 Q HN 0.497 nan 8.270 nan 0.000 0.450 377 D N 0.516 120.888 120.400 -0.047 0.000 2.424 377 D HA 0.275 4.917 4.640 0.003 0.000 0.220 377 D C 0.533 176.813 176.300 -0.033 0.000 1.150 377 D CA 0.850 54.831 54.000 -0.030 0.000 0.831 377 D CB 0.980 41.773 40.800 -0.012 0.000 0.981 377 D HN 0.454 nan 8.370 nan 0.000 0.500 378 G N 0.444 109.192 108.800 -0.085 0.000 2.396 378 G HA2 -0.183 3.779 3.960 0.003 0.000 0.254 378 G HA3 -0.183 3.779 3.960 0.003 0.000 0.254 378 G C -1.341 173.473 174.900 -0.143 0.000 1.248 378 G CA -1.035 43.994 45.100 -0.119 0.000 1.033 378 G HN 0.145 nan 8.290 nan 0.000 0.502 379 W N 0.686 122.001 121.300 0.025 0.000 2.218 379 W HA 0.582 5.244 4.660 0.003 0.000 0.326 379 W C 0.806 177.340 176.519 0.025 0.000 1.276 379 W CA 0.730 58.089 57.345 0.024 0.000 1.210 379 W CB 1.587 31.029 29.460 -0.030 0.000 1.143 379 W HN 0.636 nan 8.180 nan 0.000 0.563 380 S N 4.690 120.608 115.700 0.364 0.000 2.594 380 S HA 0.483 4.955 4.470 0.003 0.000 0.296 380 S C -2.486 172.297 174.600 0.304 0.000 1.124 380 S CA -1.849 56.500 58.200 0.250 0.000 1.011 380 S CB 1.039 64.348 63.200 0.180 0.000 1.016 380 S HN 0.125 nan 8.310 nan 0.000 0.485 381 P HA 0.211 nan 4.420 nan 0.000 0.272 381 P C 0.369 177.716 177.300 0.077 0.000 1.223 381 P CA -0.194 62.976 63.100 0.117 0.000 0.784 381 P CB 0.738 32.500 31.700 0.104 0.000 0.923 382 A N 2.755 125.617 122.820 0.070 0.000 1.969 382 A HA -0.001 4.320 4.320 0.003 0.000 0.218 382 A C 0.992 178.587 177.584 0.018 0.000 1.169 382 A CA 1.337 53.407 52.037 0.056 0.000 0.635 382 A CB -0.531 18.501 19.000 0.053 0.000 0.810 382 A HN 0.419 nan 8.150 nan 0.000 0.445 383 V N 0.973 120.899 119.914 0.021 0.000 2.276 383 V HA 0.206 4.328 4.120 0.003 0.000 0.268 383 V C -2.023 174.084 176.094 0.020 0.000 1.032 383 V CA -0.851 61.459 62.300 0.016 0.000 0.810 383 V CB 1.124 32.974 31.823 0.045 0.000 1.060 383 V HN 0.253 nan 8.190 nan 0.000 0.446 384 P HA -0.007 nan 4.420 nan 0.000 0.221 384 P C 0.337 177.739 177.300 0.170 0.000 1.150 384 P CA 0.710 63.780 63.100 -0.050 0.000 0.800 384 P CB 0.244 31.606 31.700 -0.563 0.000 0.787 385 c N 0.468 119.137 118.600 0.115 0.000 2.316 385 c HA 0.489 5.061 4.570 0.003 0.000 0.324 385 c C 0.010 174.247 174.090 0.245 0.000 1.226 385 c CA -0.783 55.663 56.329 0.194 0.000 1.450 385 c CB -0.506 42.077 42.510 0.122 0.000 2.123 385 c HN 0.068 nan 8.230 nan 0.000 0.454 386 L N 2.924 124.303 121.223 0.260 0.000 2.334 386 L HA 0.590 4.932 4.340 0.003 0.000 0.275 386 L C 0.687 177.699 176.870 0.236 0.000 1.036 386 L CA -0.543 54.432 54.840 0.225 0.000 0.807 386 L CB 0.629 42.758 42.059 0.115 0.000 1.231 386 L HN 0.589 nan 8.230 nan 0.000 0.438 387 R N 1.756 122.280 120.500 0.041 0.000 2.641 387 R HA 0.206 4.548 4.340 0.003 0.000 0.269 387 R C -0.568 175.550 176.300 -0.303 0.000 1.074 387 R CA -0.269 55.561 56.100 -0.450 0.000 1.133 387 R CB 0.708 30.670 30.300 -0.564 0.000 1.029 387 R HN 0.501 nan 8.270 nan 0.000 0.488 388 K N 3.119 123.297 120.400 -0.370 0.000 2.358 388 K HA 0.286 4.607 4.320 0.003 0.000 0.260 388 K C -1.502 174.967 176.600 -0.218 0.000 0.956 388 K CA -0.628 55.545 56.287 -0.191 0.000 0.834 388 K CB 1.110 33.554 32.500 -0.093 0.000 1.102 388 K HN 0.548 nan 8.250 nan 0.000 0.431 389 c N 3.701 122.169 118.600 -0.219 0.000 2.355 389 c HA 0.349 4.920 4.570 0.003 0.000 0.332 389 c C -0.789 173.427 174.090 0.211 0.000 1.255 389 c CA -0.861 55.282 56.329 -0.309 0.000 1.792 389 c CB -0.054 41.708 42.510 -1.246 0.000 2.300 389 c HN 0.841 nan 8.230 nan 0.000 0.515 390 Y N 2.323 122.781 120.300 0.264 0.000 2.334 390 Y HA 0.557 5.109 4.550 0.002 0.000 0.336 390 Y C -0.650 175.630 175.900 0.633 0.000 0.960 390 Y CA -0.965 57.370 58.100 0.391 0.000 1.164 390 Y CB 0.281 38.873 38.460 0.220 0.000 1.155 390 Y HN 0.677 nan 8.280 nan 0.000 0.478 391 F N 9.955 129.987 119.950 0.136 0.000 2.506 391 F HA 0.333 4.861 4.527 0.002 0.000 0.371 391 F C -1.889 173.709 175.800 -0.336 0.000 1.078 391 F CA -1.712 56.277 58.000 -0.018 0.000 1.195 391 F CB 0.661 39.710 39.000 0.082 0.000 1.099 391 F HN 0.463 nan 8.300 nan 0.000 0.548 392 P HA 0.054 nan 4.420 nan 0.000 0.279 392 P C -1.356 175.954 177.300 0.018 0.000 1.276 392 P CA -0.319 62.780 63.100 -0.003 0.000 0.801 392 P CB 0.666 32.358 31.700 -0.014 0.000 1.127 393 Y N 0.498 120.611 120.300 -0.312 0.000 2.346 393 Y HA 0.280 4.831 4.550 0.002 0.000 0.330 393 Y C -0.254 175.499 175.900 -0.245 0.000 1.178 393 Y CA 0.002 57.786 58.100 -0.527 0.000 1.331 393 Y CB 0.017 38.059 38.460 -0.696 0.000 1.253 393 Y HN 0.077 nan 8.280 nan 0.000 0.529 394 L N 7.262 127.908 121.223 -0.960 0.000 2.301 394 L HA 0.261 4.603 4.340 0.003 0.000 0.278 394 L C 1.097 177.341 176.870 -1.044 0.000 1.022 394 L CA -0.307 54.086 54.840 -0.745 0.000 0.854 394 L CB 1.159 42.931 42.059 -0.479 0.000 1.226 394 L HN 0.784 nan 8.230 nan 0.000 0.429 395 E N 1.476 121.261 120.200 -0.691 0.000 2.153 395 E HA -0.205 4.146 4.350 0.003 0.000 0.194 395 E C 0.351 176.656 176.600 -0.492 0.000 0.988 395 E CA 1.376 57.523 56.400 -0.421 0.000 0.811 395 E CB -0.020 29.612 29.700 -0.113 0.000 0.746 395 E HN 0.688 nan 8.360 nan 0.000 0.466 396 N N 0.303 118.630 118.700 -0.620 0.000 2.389 396 N HA 0.272 5.014 4.740 0.003 0.000 0.260 396 N C -0.639 174.187 175.510 -1.140 0.000 1.191 396 N CA -0.053 52.460 53.050 -0.895 0.000 0.885 396 N CB 1.597 39.454 38.487 -1.050 0.000 1.162 396 N HN 0.235 nan 8.380 nan 0.000 0.512 397 G N -0.482 107.588 108.800 -1.217 0.000 2.708 397 G HA2 0.357 4.319 3.960 0.003 0.000 0.289 397 G HA3 0.357 4.319 3.960 0.003 0.000 0.289 397 G C -1.726 172.708 174.900 -0.776 0.000 1.416 397 G CA -0.568 43.968 45.100 -0.940 0.000 0.829 397 G HN 0.061 nan 8.290 nan 0.000 0.480 398 Y N 1.016 121.188 120.300 -0.214 0.000 2.336 398 Y HA 0.302 4.854 4.550 0.004 0.000 0.335 398 Y C 0.873 176.704 175.900 -0.114 0.000 1.046 398 Y CA -0.421 57.639 58.100 -0.065 0.000 1.198 398 Y CB 0.985 39.448 38.460 0.005 0.000 1.182 398 Y HN 0.198 nan 8.280 nan 0.000 0.502 399 N N 3.993 122.720 118.700 0.045 0.000 2.425 399 N HA 0.141 4.882 4.740 0.003 0.000 0.268 399 N C -0.313 175.228 175.510 0.052 0.000 0.991 399 N CA -0.275 52.785 53.050 0.017 0.000 0.931 399 N CB 1.742 40.261 38.487 0.054 0.000 1.130 399 N HN 0.759 nan 8.380 nan 0.000 0.493 400 Q N 0.507 120.299 119.800 -0.013 0.000 2.143 400 Q HA 0.270 4.611 4.340 0.003 0.000 0.242 400 Q C 0.216 176.189 176.000 -0.045 0.000 0.790 400 Q CA 0.009 55.800 55.803 -0.020 0.000 0.954 400 Q CB 0.810 29.520 28.738 -0.046 0.000 1.155 400 Q HN 0.432 nan 8.270 nan 0.000 0.474 401 N N -0.087 118.544 118.700 -0.115 0.000 2.170 401 N HA -0.012 4.729 4.740 0.003 0.000 0.222 401 N C -0.618 174.927 175.510 0.060 0.000 1.218 401 N CA -0.062 52.923 53.050 -0.108 0.000 0.889 401 N CB 0.489 38.720 38.487 -0.427 0.000 1.083 401 N HN 0.317 nan 8.380 nan 0.000 0.520 402 H N 0.660 119.745 119.070 0.024 0.000 3.226 402 H HA 0.113 4.671 4.556 0.003 0.000 0.260 402 H C 1.052 176.385 175.328 0.008 0.000 0.967 402 H CA 1.353 57.442 56.048 0.068 0.000 1.435 402 H CB -0.053 29.809 29.762 0.165 0.000 1.533 402 H HN 0.485 nan 8.280 nan 0.000 0.525 403 G N 4.478 113.155 108.800 -0.205 0.000 2.211 403 G HA2 -0.226 3.736 3.960 0.003 0.000 0.201 403 G HA3 -0.226 3.736 3.960 0.003 0.000 0.201 403 G C 0.378 175.244 174.900 -0.055 0.000 0.997 403 G CA -0.280 44.708 45.100 -0.187 0.000 0.652 403 G HN 0.617 nan 8.290 nan 0.000 0.500 404 R N 0.390 120.865 120.500 -0.042 0.000 2.539 404 R HA 0.574 4.915 4.340 0.003 0.000 0.275 404 R C -0.147 176.024 176.300 -0.215 0.000 1.077 404 R CA 0.002 56.004 56.100 -0.162 0.000 1.097 404 R CB 0.482 30.663 30.300 -0.199 0.000 1.018 404 R HN 0.036 nan 8.270 nan 0.000 0.483 405 K N 1.913 122.060 120.400 -0.421 0.000 2.164 405 K HA 0.424 4.745 4.320 0.003 0.000 0.258 405 K C -1.356 174.866 176.600 -0.631 0.000 0.951 405 K CA -0.135 55.990 56.287 -0.270 0.000 0.844 405 K CB 0.988 33.429 32.500 -0.098 0.000 1.099 405 K HN 0.248 nan 8.250 nan 0.000 0.435 406 F N 0.877 120.904 119.950 0.129 0.000 2.578 406 F HA 0.405 4.933 4.527 0.002 0.000 0.311 406 F C -0.191 175.586 175.800 -0.039 0.000 1.094 406 F CA -1.137 56.914 58.000 0.085 0.000 0.923 406 F CB 1.519 40.649 39.000 0.216 0.000 1.230 406 F HN 0.092 nan 8.300 nan 0.000 0.450 407 V N 3.023 123.029 119.914 0.153 0.000 2.834 407 V HA 0.237 4.359 4.120 0.003 0.000 0.301 407 V C 0.115 176.217 176.094 0.015 0.000 1.066 407 V CA -0.398 61.931 62.300 0.048 0.000 1.052 407 V CB 1.556 33.412 31.823 0.056 0.000 1.021 407 V HN 0.873 nan 8.190 nan 0.000 0.480 408 Q N 3.557 123.335 119.800 -0.036 0.000 2.326 408 Q HA 0.223 4.565 4.340 0.003 0.000 0.314 408 Q C 1.056 177.057 176.000 0.001 0.000 1.091 408 Q CA 1.225 56.999 55.803 -0.049 0.000 0.974 408 Q CB 0.262 28.985 28.738 -0.025 0.000 1.220 408 Q HN 1.441 nan 8.270 nan 0.000 0.398 409 G N 2.757 111.557 108.800 -0.000 0.000 2.195 409 G HA2 -0.200 3.761 3.960 0.003 0.000 0.246 409 G HA3 -0.200 3.761 3.960 0.003 0.000 0.246 409 G C -0.309 174.617 174.900 0.045 0.000 0.984 409 G CA 0.026 45.142 45.100 0.027 0.000 0.633 409 G HN 0.516 nan 8.290 nan 0.000 0.525 410 K N 0.946 121.379 120.400 0.056 0.000 2.205 410 K HA 0.573 4.895 4.320 0.003 0.000 0.279 410 K C -0.314 176.344 176.600 0.097 0.000 1.027 410 K CA -0.138 56.198 56.287 0.082 0.000 0.932 410 K CB 1.693 34.277 32.500 0.141 0.000 1.032 410 K HN 0.153 nan 8.250 nan 0.000 0.466 411 S N 3.390 119.124 115.700 0.056 0.000 2.472 411 S HA 0.590 5.061 4.470 0.003 0.000 0.303 411 S C -0.589 173.987 174.600 -0.039 0.000 1.099 411 S CA -0.834 57.399 58.200 0.056 0.000 1.077 411 S CB 0.439 63.660 63.200 0.036 0.000 1.031 411 S HN 0.338 nan 8.310 nan 0.000 0.487 412 I N 3.403 123.939 120.570 -0.056 0.000 2.545 412 I HA 0.390 4.561 4.170 0.003 0.000 0.292 412 I C -0.485 175.550 176.117 -0.137 0.000 1.040 412 I CA -0.877 60.301 61.300 -0.204 0.000 1.068 412 I CB 1.849 39.608 38.000 -0.402 0.000 1.251 412 I HN 0.528 nan 8.210 nan 0.000 0.424 413 D N 4.252 124.561 120.400 -0.153 0.000 2.382 413 D HA 0.326 4.968 4.640 0.003 0.000 0.245 413 D C -0.291 175.937 176.300 -0.120 0.000 1.120 413 D CA 0.238 54.174 54.000 -0.106 0.000 0.890 413 D CB 1.436 42.179 40.800 -0.094 0.000 1.201 413 D HN 0.082 nan 8.370 nan 0.000 0.433 414 V N 1.458 121.337 119.914 -0.058 0.000 2.444 414 V HA 0.599 4.721 4.120 0.003 0.000 0.294 414 V C -0.130 175.960 176.094 -0.007 0.000 1.022 414 V CA -0.981 61.303 62.300 -0.027 0.000 0.850 414 V CB 1.611 33.438 31.823 0.007 0.000 0.992 414 V HN 0.654 nan 8.190 nan 0.000 0.426 415 A N 4.324 127.154 122.820 0.017 0.000 2.273 415 A HA 0.601 4.923 4.320 0.003 0.000 0.320 415 A C -0.033 177.661 177.584 0.184 0.000 1.358 415 A CA -0.278 51.819 52.037 0.100 0.000 0.910 415 A CB 0.140 19.190 19.000 0.083 0.000 1.159 415 A HN 0.827 nan 8.150 nan 0.000 0.526 416 c N 1.314 119.991 118.600 0.128 0.000 2.443 416 c HA 0.383 4.955 4.570 0.003 0.000 0.369 416 c C 0.989 175.187 174.090 0.179 0.000 1.241 416 c CA -0.360 55.996 56.329 0.046 0.000 2.413 416 c CB -0.172 42.370 42.510 0.053 0.000 2.451 416 c HN 0.886 nan 8.230 nan 0.000 0.595 417 H N 1.122 120.136 119.070 -0.092 0.000 2.771 417 H HA 0.130 4.687 4.556 0.002 0.000 0.364 417 H C -1.988 173.412 175.328 0.119 0.000 1.133 417 H CA -1.049 54.934 56.048 -0.109 0.000 1.423 417 H CB 0.104 29.682 29.762 -0.307 0.000 1.425 417 H HN 0.397 nan 8.280 nan 0.000 0.606 418 P HA -0.111 nan 4.420 nan 0.000 0.261 418 P C 0.806 178.233 177.300 0.211 0.000 1.173 418 P CA 1.431 64.643 63.100 0.185 0.000 0.760 418 P CB 0.328 32.101 31.700 0.122 0.000 0.783 419 G N 1.355 110.235 108.800 0.134 0.000 2.175 419 G HA2 -0.240 3.722 3.960 0.003 0.000 0.244 419 G HA3 -0.240 3.722 3.960 0.003 0.000 0.244 419 G C -0.361 174.490 174.900 -0.081 0.000 0.982 419 G CA -0.364 44.755 45.100 0.031 0.000 0.641 419 G HN 0.484 nan 8.290 nan 0.000 0.527 420 Y N 0.464 120.770 120.300 0.009 0.000 2.485 420 Y HA 0.717 5.268 4.550 0.002 0.000 0.345 420 Y C 0.421 176.311 175.900 -0.016 0.000 0.998 420 Y CA -0.157 57.933 58.100 -0.015 0.000 1.059 420 Y CB 2.381 40.818 38.460 -0.037 0.000 1.234 420 Y HN 0.605 nan 8.280 nan 0.000 0.461 421 A N 2.251 125.130 122.820 0.100 0.000 2.594 421 A HA 0.715 5.037 4.320 0.003 0.000 0.291 421 A C -1.614 175.986 177.584 0.026 0.000 1.105 421 A CA -0.844 51.222 52.037 0.049 0.000 0.694 421 A CB 1.173 20.182 19.000 0.015 0.000 1.291 421 A HN 0.741 nan 8.150 nan 0.000 0.410 422 L N 1.293 122.520 121.223 0.007 0.000 2.464 422 L HA 0.362 4.704 4.340 0.003 0.000 0.264 422 L C -1.960 174.904 176.870 -0.010 0.000 1.199 422 L CA -1.528 53.305 54.840 -0.011 0.000 0.818 422 L CB 0.948 42.995 42.059 -0.019 0.000 1.102 422 L HN 0.458 nan 8.230 nan 0.000 0.473 423 P HA 0.292 nan 4.420 nan 0.000 0.295 423 P C -1.344 175.952 177.300 -0.008 0.000 1.354 423 P CA -0.507 62.585 63.100 -0.013 0.000 0.814 423 P CB 0.806 32.498 31.700 -0.014 0.000 0.935 424 K N 2.456 122.852 120.400 -0.006 0.000 2.713 424 K HA 0.532 4.854 4.320 0.003 0.000 0.304 424 K C -1.579 175.017 176.600 -0.006 0.000 1.240 424 K CA -0.340 55.941 56.287 -0.009 0.000 1.080 424 K CB 1.300 33.791 32.500 -0.014 0.000 1.387 424 K HN 0.401 nan 8.250 nan 0.000 0.527 425 A N 3.543 126.361 122.820 -0.004 0.000 2.646 425 A HA 0.361 4.683 4.320 0.003 0.000 0.312 425 A C -0.454 177.131 177.584 0.000 0.000 1.245 425 A CA -0.570 51.465 52.037 -0.003 0.000 0.755 425 A CB 0.751 19.749 19.000 -0.003 0.000 1.132 425 A HN 0.582 nan 8.150 nan 0.000 0.458 426 Q N -0.149 119.651 119.800 0.000 0.000 2.535 426 Q HA 0.334 4.675 4.340 0.003 0.000 0.228 426 Q C 1.204 177.203 176.000 -0.000 0.000 1.062 426 Q CA 0.874 56.678 55.803 0.002 0.000 0.967 426 Q CB 0.675 29.416 28.738 0.005 0.000 1.273 426 Q HN 0.646 nan 8.270 nan 0.000 0.554 427 T N -1.038 113.516 114.554 -0.001 0.000 3.044 427 T HA 0.178 4.530 4.350 0.003 0.000 0.260 427 T C -0.511 174.182 174.700 -0.012 0.000 1.019 427 T CA 0.518 62.615 62.100 -0.004 0.000 0.921 427 T CB 0.119 68.985 68.868 -0.004 0.000 1.053 427 T HN 0.745 nan 8.240 nan 0.000 0.533 428 T N -0.302 114.247 114.554 -0.008 0.000 2.900 428 T HA 0.683 5.034 4.350 0.003 0.000 0.303 428 T C -0.790 173.912 174.700 0.005 0.000 1.142 428 T CA -0.704 61.390 62.100 -0.009 0.000 1.007 428 T CB 1.642 70.507 68.868 -0.004 0.000 1.156 428 T HN 0.199 nan 8.240 nan 0.000 0.490 429 V N -0.647 119.268 119.914 0.003 0.000 2.513 429 V HA 0.863 4.985 4.120 0.003 0.000 0.299 429 V C -0.361 175.884 176.094 0.252 0.000 1.035 429 V CA -0.560 61.770 62.300 0.049 0.000 0.889 429 V CB 1.299 33.011 31.823 -0.185 0.000 0.988 429 V HN 1.082 nan 8.190 nan 0.000 0.440 430 T N 3.851 118.594 114.554 0.315 0.000 2.823 430 T HA 0.333 4.685 4.350 0.003 0.000 0.279 430 T C -0.282 174.581 174.700 0.273 0.000 0.998 430 T CA -0.245 62.029 62.100 0.290 0.000 0.994 430 T CB 1.314 70.262 68.868 0.134 0.000 0.960 430 T HN 1.071 nan 8.240 nan 0.000 0.448 431 c N 7.142 125.768 118.600 0.044 0.000 2.442 431 c HA 0.512 5.084 4.570 0.003 0.000 0.362 431 c C 0.376 174.367 174.090 -0.166 0.000 1.242 431 c CA -0.694 55.430 56.329 -0.342 0.000 1.741 431 c CB -1.934 40.223 42.510 -0.589 0.000 2.378 431 c HN 0.685 nan 8.230 nan 0.000 0.549 432 M N 3.575 123.091 119.600 -0.140 0.000 2.531 432 M HA 0.290 4.772 4.480 0.003 0.000 0.262 432 M C 1.409 177.651 176.300 -0.095 0.000 1.168 432 M CA -0.290 54.969 55.300 -0.068 0.000 0.926 432 M CB -0.069 32.520 32.600 -0.019 0.000 1.445 432 M HN 0.787 nan 8.290 nan 0.000 0.531 433 E N 0.507 120.695 120.200 -0.021 0.000 2.204 433 E HA -0.168 4.184 4.350 0.003 0.000 0.194 433 E C 0.579 177.173 176.600 -0.010 0.000 0.989 433 E CA 1.281 57.694 56.400 0.022 0.000 0.824 433 E CB 0.216 29.981 29.700 0.108 0.000 0.756 433 E HN 0.552 nan 8.360 nan 0.000 0.477 434 N N -0.051 118.640 118.700 -0.017 0.000 2.336 434 N HA 0.178 4.920 4.740 0.003 0.000 0.189 434 N C 0.237 175.700 175.510 -0.079 0.000 1.113 434 N CA 0.850 53.892 53.050 -0.013 0.000 0.858 434 N CB 1.353 39.853 38.487 0.023 0.000 0.970 434 N HN 0.308 nan 8.380 nan 0.000 0.471 435 G N -0.380 108.328 108.800 -0.154 0.000 2.298 435 G HA2 -0.124 3.838 3.960 0.003 0.000 0.309 435 G HA3 -0.124 3.838 3.960 0.003 0.000 0.309 435 G C -1.555 173.233 174.900 -0.187 0.000 1.279 435 G CA -1.100 43.865 45.100 -0.224 0.000 1.042 435 G HN 0.124 nan 8.290 nan 0.000 0.480 436 W N 0.536 121.801 121.300 -0.058 0.000 2.181 436 W HA 0.504 5.166 4.660 0.003 0.000 0.335 436 W C 0.928 177.416 176.519 -0.053 0.000 1.310 436 W CA 0.927 58.232 57.345 -0.067 0.000 1.226 436 W CB 1.226 30.609 29.460 -0.127 0.000 1.155 436 W HN 0.635 nan 8.180 nan 0.000 0.565 437 S N 4.875 120.735 115.700 0.268 0.000 2.789 437 S HA 0.411 4.882 4.470 0.003 0.000 0.286 437 S C -2.197 172.471 174.600 0.113 0.000 1.153 437 S CA -1.593 56.690 58.200 0.137 0.000 1.084 437 S CB 0.686 63.939 63.200 0.088 0.000 1.036 437 S HN 0.175 nan 8.310 nan 0.000 0.484 438 P HA 0.280 nan 4.420 nan 0.000 0.297 438 P C -0.435 176.889 177.300 0.039 0.000 1.303 438 P CA -0.336 62.791 63.100 0.044 0.000 0.753 438 P CB 0.065 31.771 31.700 0.011 0.000 1.281 439 T N 1.970 116.533 114.554 0.014 0.000 2.902 439 T HA 0.153 4.504 4.350 0.003 0.000 0.301 439 T C -2.051 172.566 174.700 -0.139 0.000 1.012 439 T CA -0.330 61.757 62.100 -0.023 0.000 1.151 439 T CB -0.899 67.960 68.868 -0.014 0.000 0.946 439 T HN 0.291 nan 8.240 nan 0.000 0.542 440 P HA 0.204 nan 4.420 nan 0.000 0.256 440 P C -0.405 176.717 177.300 -0.297 0.000 1.688 440 P CA -0.173 62.650 63.100 -0.462 0.000 1.162 440 P CB -0.181 30.871 31.700 -1.080 0.000 1.870 441 R N 1.013 121.404 120.500 -0.181 0.000 2.566 441 R HA 0.556 4.898 4.340 0.003 0.000 0.271 441 R C -1.600 174.647 176.300 -0.087 0.000 1.071 441 R CA -0.671 55.346 56.100 -0.138 0.000 0.915 441 R CB 0.063 30.302 30.300 -0.101 0.000 1.228 441 R HN 0.055 nan 8.270 nan 0.000 0.449 442 c N 4.364 122.912 118.600 -0.088 0.000 2.303 442 c HA 0.469 5.041 4.570 0.003 0.000 0.341 442 c C 0.938 175.113 174.090 0.143 0.000 1.244 442 c CA -0.665 55.664 56.329 -0.000 0.000 1.765 442 c CB -1.000 41.469 42.510 -0.069 0.000 2.379 442 c HN 0.781 nan 8.230 nan 0.000 0.530 443 I N 0.592 121.241 120.570 0.132 0.000 2.437 443 I HA 0.562 4.734 4.170 0.003 0.000 0.298 443 I C 0.297 176.401 176.117 -0.022 0.000 0.984 443 I CA -0.751 60.612 61.300 0.105 0.000 1.214 443 I CB 0.735 38.742 38.000 0.012 0.000 1.365 443 I HN 0.573 nan 8.210 nan 0.000 0.469 444 R N 4.418 124.774 120.500 -0.240 0.000 2.484 444 R HA 0.267 4.608 4.340 0.003 0.000 0.293 444 R C -0.887 175.200 176.300 -0.356 0.000 1.023 444 R CA -0.228 55.455 56.100 -0.694 0.000 1.037 444 R CB 0.526 30.477 30.300 -0.582 0.000 0.951 444 R HN 0.677 nan 8.270 nan 0.000 0.418 445 V N 5.552 125.261 119.914 -0.341 0.000 2.614 445 V HA 0.064 4.186 4.120 0.003 0.000 0.291 445 V C 0.384 176.371 176.094 -0.178 0.000 1.049 445 V CA -0.101 62.084 62.300 -0.191 0.000 1.038 445 V CB 1.263 33.004 31.823 -0.137 0.000 0.980 445 V HN 0.754 nan 8.190 nan 0.000 0.481 446 K N 2.903 123.220 120.400 -0.139 0.000 2.298 446 K HA 0.455 4.777 4.320 0.003 0.000 0.280 446 K C 0.288 176.803 176.600 -0.142 0.000 1.032 446 K CA -0.094 56.112 56.287 -0.135 0.000 0.958 446 K CB 0.881 33.310 32.500 -0.118 0.000 0.978 446 K HN 0.964 nan 8.250 nan 0.000 0.472 447 T N -1.647 112.813 114.554 -0.156 0.000 2.887 447 T HA 0.577 4.929 4.350 0.003 0.000 0.292 447 T C -0.529 174.031 174.700 -0.234 0.000 1.087 447 T CA -0.910 61.088 62.100 -0.169 0.000 1.009 447 T CB 1.011 69.796 68.868 -0.138 0.000 1.203 447 T HN 0.549 nan 8.240 nan 0.000 0.518 448 c N 1.248 119.671 118.600 -0.295 0.000 2.507 448 c HA 0.849 5.421 4.570 0.003 0.000 0.319 448 c C 0.565 174.625 174.090 -0.051 0.000 1.208 448 c CA -0.703 55.361 56.329 -0.441 0.000 1.619 448 c CB 1.356 43.039 42.510 -1.378 0.000 2.230 448 c HN 1.028 nan 8.230 nan 0.000 0.492 449 S N 1.140 116.895 115.700 0.092 0.000 2.541 449 S HA 0.246 4.718 4.470 0.003 0.000 0.283 449 S C 1.016 175.919 174.600 0.505 0.000 1.196 449 S CA -0.423 57.865 58.200 0.146 0.000 1.062 449 S CB 0.696 63.883 63.200 -0.023 0.000 1.009 449 S HN 0.839 nan 8.310 nan 0.000 0.502 450 K N 2.338 123.029 120.400 0.485 0.000 2.148 450 K HA -0.080 4.242 4.320 0.003 0.000 0.204 450 K C 1.975 178.761 176.600 0.310 0.000 1.050 450 K CA 1.680 58.239 56.287 0.453 0.000 0.942 450 K CB -0.422 32.405 32.500 0.545 0.000 0.724 450 K HN 0.750 nan 8.250 nan 0.000 0.446 451 S N 0.131 116.080 115.700 0.416 0.000 2.442 451 S HA -0.113 4.359 4.470 0.003 0.000 0.236 451 S C 1.801 176.515 174.600 0.188 0.000 1.007 451 S CA 1.422 59.805 58.200 0.305 0.000 0.965 451 S CB -0.263 63.185 63.200 0.413 0.000 0.773 451 S HN 0.398 nan 8.310 nan 0.000 0.504 452 S N 0.667 116.495 115.700 0.213 0.000 2.528 452 S HA 0.332 4.803 4.470 0.003 0.000 0.219 452 S C 0.641 175.292 174.600 0.086 0.000 0.985 452 S CA -0.515 57.789 58.200 0.174 0.000 0.914 452 S CB -0.675 62.672 63.200 0.246 0.000 0.776 452 S HN 0.530 nan 8.310 nan 0.000 0.526 453 I N 2.219 122.774 120.570 -0.024 0.000 2.696 453 I HA 0.314 4.486 4.170 0.003 0.000 0.284 453 I C -0.224 175.803 176.117 -0.151 0.000 1.129 453 I CA -0.054 61.093 61.300 -0.255 0.000 1.410 453 I CB 0.720 38.434 38.000 -0.478 0.000 1.399 453 I HN 0.156 nan 8.210 nan 0.000 0.579 454 D N 6.055 126.344 120.400 -0.186 0.000 2.855 454 D HA 0.553 5.195 4.640 0.003 0.000 0.241 454 D C -1.280 174.906 176.300 -0.190 0.000 1.277 454 D CA -0.404 53.513 54.000 -0.138 0.000 0.918 454 D CB 1.544 42.290 40.800 -0.090 0.000 1.462 454 D HN 0.431 nan 8.370 nan 0.000 0.559 455 I N 2.503 122.969 120.570 -0.173 0.000 2.571 455 I HA 0.392 4.564 4.170 0.003 0.000 0.289 455 I C -1.547 174.482 176.117 -0.147 0.000 1.115 455 I CA -0.587 60.587 61.300 -0.210 0.000 1.045 455 I CB 1.707 39.526 38.000 -0.301 0.000 1.238 455 I HN 0.374 nan 8.210 nan 0.000 0.424 456 E N 6.001 126.108 120.200 -0.155 0.000 2.179 456 E HA 0.423 4.775 4.350 0.003 0.000 0.275 456 E C -0.312 176.156 176.600 -0.221 0.000 0.945 456 E CA -0.330 55.981 56.400 -0.149 0.000 0.792 456 E CB 0.988 30.612 29.700 -0.126 0.000 1.125 456 E HN 0.794 nan 8.360 nan 0.000 0.397 457 N N 1.487 120.029 118.700 -0.263 0.000 2.818 457 N HA -0.185 4.557 4.740 0.003 0.000 0.250 457 N C -0.509 174.827 175.510 -0.291 0.000 1.108 457 N CA 0.424 53.193 53.050 -0.468 0.000 0.745 457 N CB -0.933 36.964 38.487 -0.983 0.000 1.104 457 N HN 0.616 nan 8.380 nan 0.000 0.557 458 G N -0.532 108.183 108.800 -0.141 0.000 2.451 458 G HA2 0.565 4.526 3.960 0.003 0.000 0.292 458 G HA3 0.565 4.526 3.960 0.003 0.000 0.292 458 G C -1.704 173.187 174.900 -0.016 0.000 1.427 458 G CA -0.664 44.361 45.100 -0.124 0.000 0.792 458 G HN 0.363 nan 8.290 nan 0.000 0.498 459 F N -1.451 118.509 119.950 0.017 0.000 2.626 459 F HA 0.784 5.312 4.527 0.003 0.000 0.311 459 F C -0.630 175.199 175.800 0.048 0.000 1.088 459 F CA -1.871 56.132 58.000 0.005 0.000 0.949 459 F CB 1.226 40.227 39.000 0.001 0.000 1.322 459 F HN 0.407 nan 8.300 nan 0.000 0.461 460 I N 2.618 123.369 120.570 0.302 0.000 2.389 460 I HA 0.130 4.302 4.170 0.003 0.000 0.295 460 I C 0.308 176.633 176.117 0.345 0.000 1.117 460 I CA -0.148 61.285 61.300 0.221 0.000 1.317 460 I CB 0.560 38.629 38.000 0.115 0.000 1.431 460 I HN 0.715 nan 8.210 nan 0.000 0.521 461 S N 3.749 119.621 115.700 0.288 0.000 3.940 461 S HA 0.249 4.721 4.470 0.003 0.000 0.210 461 S C 0.289 175.007 174.600 0.197 0.000 1.419 461 S CA -0.568 57.819 58.200 0.312 0.000 0.912 461 S CB 0.596 63.935 63.200 0.231 0.000 1.489 461 S HN 0.696 nan 8.310 nan 0.000 0.469 462 E N 2.397 122.717 120.200 0.202 0.000 2.357 462 E HA 0.249 4.601 4.350 0.003 0.000 0.190 462 E C -0.208 176.469 176.600 0.128 0.000 1.022 462 E CA 0.383 56.895 56.400 0.186 0.000 1.068 462 E CB 0.687 30.562 29.700 0.291 0.000 1.465 462 E HN 0.614 nan 8.360 nan 0.000 0.503 463 S N 1.546 117.312 115.700 0.110 0.000 2.745 463 S HA 0.405 4.877 4.470 0.003 0.000 0.283 463 S C -0.760 173.897 174.600 0.095 0.000 1.170 463 S CA -0.992 57.293 58.200 0.141 0.000 1.119 463 S CB 0.960 64.233 63.200 0.122 0.000 1.035 463 S HN 0.284 nan 8.310 nan 0.000 0.483 464 Q N 2.393 122.226 119.800 0.055 0.000 2.257 464 Q HA 0.433 4.774 4.340 0.003 0.000 0.262 464 Q C -0.300 175.714 176.000 0.023 0.000 0.997 464 Q CA -1.065 54.698 55.803 -0.066 0.000 0.873 464 Q CB 0.761 29.326 28.738 -0.288 0.000 1.312 464 Q HN 0.524 nan 8.270 nan 0.000 0.450 465 Y N 1.996 122.251 120.300 -0.075 0.000 2.314 465 Y HA 0.143 4.694 4.550 0.002 0.000 0.294 465 Y C 0.121 176.056 175.900 0.058 0.000 1.119 465 Y CA 0.774 58.891 58.100 0.029 0.000 1.179 465 Y CB 0.643 39.119 38.460 0.027 0.000 1.025 465 Y HN 0.630 nan 8.280 nan 0.000 0.541 466 T N 1.138 115.607 114.554 -0.143 0.000 2.807 466 T HA 0.406 4.757 4.350 0.003 0.000 0.279 466 T C -1.840 172.723 174.700 -0.228 0.000 0.993 466 T CA -0.220 61.773 62.100 -0.179 0.000 0.970 466 T CB 0.825 69.583 68.868 -0.183 0.000 0.950 466 T HN -0.079 nan 8.240 nan 0.000 0.441 467 Y N 1.265 121.565 120.300 -0.001 0.000 2.364 467 Y HA 0.620 5.172 4.550 0.003 0.000 0.340 467 Y C 0.556 176.396 175.900 -0.100 0.000 0.975 467 Y CA -1.109 56.998 58.100 0.012 0.000 1.089 467 Y CB 1.343 39.883 38.460 0.132 0.000 1.192 467 Y HN 0.792 nan 8.280 nan 0.000 0.454 468 A N 2.751 125.602 122.820 0.053 0.000 2.313 468 A HA 0.411 4.733 4.320 0.003 0.000 0.261 468 A C -0.488 177.070 177.584 -0.042 0.000 1.090 468 A CA -0.535 51.489 52.037 -0.022 0.000 0.807 468 A CB 0.282 19.272 19.000 -0.016 0.000 1.055 468 A HN 0.743 nan 8.150 nan 0.000 0.492 469 L N 0.977 122.152 121.223 -0.080 0.000 2.559 469 L HA 0.029 4.370 4.340 0.003 0.000 0.282 469 L C 1.449 178.291 176.870 -0.047 0.000 1.232 469 L CA 1.547 56.332 54.840 -0.092 0.000 0.885 469 L CB -0.257 41.751 42.059 -0.085 0.000 1.131 469 L HN 0.947 nan 8.230 nan 0.000 0.498 470 K N 0.292 120.665 120.400 -0.046 0.000 3.584 470 K HA -0.249 4.072 4.320 0.003 0.000 0.300 470 K C 0.332 176.953 176.600 0.035 0.000 1.285 470 K CA 1.477 57.761 56.287 -0.006 0.000 1.008 470 K CB -0.660 31.839 32.500 -0.002 0.000 1.271 470 K HN 0.767 nan 8.250 nan 0.000 0.447 471 E N 1.492 121.727 120.200 0.057 0.000 2.366 471 E HA 0.142 4.494 4.350 0.003 0.000 0.266 471 E C -0.673 176.040 176.600 0.189 0.000 1.051 471 E CA -0.084 56.403 56.400 0.144 0.000 0.884 471 E CB 0.707 30.535 29.700 0.214 0.000 1.006 471 E HN 0.026 nan 8.360 nan 0.000 0.417 472 K N 1.574 122.101 120.400 0.211 0.000 2.164 472 K HA 0.535 4.857 4.320 0.003 0.000 0.258 472 K C -1.093 175.596 176.600 0.149 0.000 0.951 472 K CA -0.873 55.522 56.287 0.181 0.000 0.844 472 K CB 1.939 34.509 32.500 0.116 0.000 1.099 472 K HN 0.451 nan 8.250 nan 0.000 0.435 473 A N 3.102 125.900 122.820 -0.035 0.000 2.260 473 A HA 0.248 4.570 4.320 0.003 0.000 0.308 473 A C -0.460 177.085 177.584 -0.065 0.000 1.254 473 A CA -0.489 51.363 52.037 -0.308 0.000 0.874 473 A CB 0.336 18.768 19.000 -0.948 0.000 1.153 473 A HN 0.676 nan 8.150 nan 0.000 0.527 474 K N 1.661 122.084 120.400 0.038 0.000 2.205 474 K HA 0.512 4.834 4.320 0.003 0.000 0.279 474 K C -1.296 175.335 176.600 0.051 0.000 1.027 474 K CA -0.220 56.074 56.287 0.013 0.000 0.932 474 K CB 0.710 33.231 32.500 0.034 0.000 1.032 474 K HN 0.754 nan 8.250 nan 0.000 0.466 475 Y N -0.037 120.196 120.300 -0.112 0.000 2.504 475 Y HA 0.400 4.952 4.550 0.003 0.000 0.344 475 Y C -1.187 174.572 175.900 -0.236 0.000 1.023 475 Y CA -1.116 56.880 58.100 -0.173 0.000 1.020 475 Y CB 1.436 39.783 38.460 -0.188 0.000 1.282 475 Y HN 0.314 nan 8.280 nan 0.000 0.454 476 Q N 2.923 122.534 119.800 -0.314 0.000 2.340 476 Q HA 0.501 4.843 4.340 0.003 0.000 0.268 476 Q C -1.089 174.664 176.000 -0.411 0.000 1.031 476 Q CA -0.573 54.973 55.803 -0.428 0.000 0.804 476 Q CB 2.239 30.653 28.738 -0.540 0.000 1.286 476 Q HN 1.065 nan 8.270 nan 0.000 0.448 477 c N 2.398 120.891 118.600 -0.178 0.000 2.580 477 c HA 0.294 4.866 4.570 0.003 0.000 0.371 477 c C 0.807 174.861 174.090 -0.059 0.000 1.308 477 c CA -0.379 55.906 56.329 -0.073 0.000 2.428 477 c CB 0.302 42.846 42.510 0.057 0.000 2.529 477 c HN 0.769 nan 8.230 nan 0.000 0.657 478 K N 0.800 121.217 120.400 0.029 0.000 2.219 478 K HA 0.294 4.616 4.320 0.003 0.000 0.258 478 K C -0.131 176.613 176.600 0.240 0.000 1.008 478 K CA -0.608 55.763 56.287 0.139 0.000 0.928 478 K CB 0.285 32.856 32.500 0.118 0.000 0.983 478 K HN 0.542 nan 8.250 nan 0.000 0.484 479 L N 3.802 125.132 121.223 0.178 0.000 2.700 479 L HA 0.034 4.376 4.340 0.003 0.000 0.276 479 L C 0.945 177.869 176.870 0.091 0.000 1.200 479 L CA 2.270 57.179 54.840 0.115 0.000 0.951 479 L CB -0.342 41.768 42.059 0.084 0.000 1.226 479 L HN 0.976 nan 8.230 nan 0.000 0.489 480 G N 2.593 111.399 108.800 0.011 0.000 2.213 480 G HA2 -0.291 3.671 3.960 0.003 0.000 0.236 480 G HA3 -0.291 3.671 3.960 0.003 0.000 0.236 480 G C 0.054 174.812 174.900 -0.237 0.000 0.991 480 G CA 0.160 45.181 45.100 -0.132 0.000 0.629 480 G HN 0.598 nan 8.290 nan 0.000 0.517 481 Y N 0.269 120.567 120.300 -0.004 0.000 2.376 481 Y HA 0.601 5.153 4.550 0.003 0.000 0.325 481 Y C 0.769 176.664 175.900 -0.008 0.000 1.199 481 Y CA -0.245 57.852 58.100 -0.004 0.000 1.206 481 Y CB 1.991 40.449 38.460 -0.002 0.000 1.229 481 Y HN 0.599 nan 8.280 nan 0.000 0.480 482 V N -1.608 118.402 119.914 0.159 0.000 3.007 482 V HA 0.617 4.739 4.120 0.003 0.000 0.311 482 V C -0.255 175.897 176.094 0.096 0.000 1.120 482 V CA -0.806 61.545 62.300 0.086 0.000 0.980 482 V CB 1.389 33.234 31.823 0.036 0.000 1.033 482 V HN 0.768 nan 8.190 nan 0.000 0.429 483 T N 1.413 116.013 114.554 0.075 0.000 2.801 483 T HA 0.571 4.923 4.350 0.003 0.000 0.324 483 T C 0.959 175.699 174.700 0.066 0.000 1.088 483 T CA 0.347 62.507 62.100 0.101 0.000 0.975 483 T CB 0.937 69.865 68.868 0.100 0.000 1.316 483 T HN 1.641 nan 8.240 nan 0.000 0.533 484 A N 0.869 123.730 122.820 0.068 0.000 2.988 484 A HA 0.344 4.666 4.320 0.003 0.000 0.288 484 A C 0.548 178.149 177.584 0.029 0.000 1.385 484 A CA -0.091 51.971 52.037 0.042 0.000 1.001 484 A CB -0.521 18.503 19.000 0.040 0.000 1.071 484 A HN 0.723 nan 8.150 nan 0.000 0.608 485 D N -0.825 119.588 120.400 0.021 0.000 2.473 485 D HA 0.175 4.816 4.640 0.003 0.000 0.242 485 D C 0.979 177.280 176.300 0.002 0.000 1.106 485 D CA 0.865 54.870 54.000 0.008 0.000 0.854 485 D CB 0.561 41.359 40.800 -0.002 0.000 1.192 485 D HN 0.356 nan 8.370 nan 0.000 0.503 486 G N 1.298 110.099 108.800 0.002 0.000 2.504 486 G HA2 0.454 4.415 3.960 0.003 0.000 0.326 486 G HA3 0.454 4.415 3.960 0.003 0.000 0.326 486 G C -0.251 174.647 174.900 -0.003 0.000 1.073 486 G CA -0.425 44.678 45.100 0.006 0.000 1.030 486 G HN -0.051 nan 8.290 nan 0.000 0.448 487 E N 1.195 121.388 120.200 -0.011 0.000 2.280 487 E HA 0.340 4.692 4.350 0.003 0.000 0.261 487 E C 0.706 177.289 176.600 -0.029 0.000 1.088 487 E CA -0.726 55.657 56.400 -0.029 0.000 0.915 487 E CB 1.483 31.152 29.700 -0.052 0.000 1.141 487 E HN 0.216 nan 8.360 nan 0.000 0.433 488 T N -0.376 114.153 114.554 -0.043 0.000 3.100 488 T HA 0.037 4.389 4.350 0.003 0.000 0.253 488 T C -0.072 174.572 174.700 -0.093 0.000 1.118 488 T CA 0.569 62.645 62.100 -0.040 0.000 1.058 488 T CB -0.047 68.801 68.868 -0.032 0.000 0.953 488 T HN 0.471 nan 8.240 nan 0.000 0.515 489 S N -1.520 114.088 115.700 -0.153 0.000 2.565 489 S HA 0.791 5.263 4.470 0.003 0.000 0.269 489 S C -0.311 174.044 174.600 -0.408 0.000 1.153 489 S CA -0.280 57.739 58.200 -0.301 0.000 0.835 489 S CB 1.732 64.780 63.200 -0.253 0.000 1.122 489 S HN 0.284 nan 8.310 nan 0.000 0.462 490 G N 0.538 108.853 108.800 -0.808 0.000 2.871 490 G HA2 0.845 4.807 3.960 0.003 0.000 0.282 490 G HA3 0.845 4.807 3.960 0.003 0.000 0.282 490 G C -0.781 173.661 174.900 -0.764 0.000 1.212 490 G CA -0.118 44.560 45.100 -0.703 0.000 0.812 490 G HN 2.000 nan 8.290 nan 0.000 0.547 491 S N -1.510 113.982 115.700 -0.347 0.000 2.615 491 S HA 0.761 5.233 4.470 0.003 0.000 0.269 491 S C -1.001 173.703 174.600 0.173 0.000 1.161 491 S CA -0.471 57.704 58.200 -0.042 0.000 0.817 491 S CB 1.360 64.536 63.200 -0.040 0.000 1.131 491 S HN 1.672 nan 8.310 nan 0.000 0.467 492 I N -1.576 119.070 120.570 0.126 0.000 2.865 492 I HA 0.794 4.966 4.170 0.003 0.000 0.302 492 I C -1.085 175.169 176.117 0.229 0.000 1.140 492 I CA -0.810 60.569 61.300 0.131 0.000 1.021 492 I CB 2.240 40.251 38.000 0.017 0.000 1.233 492 I HN 0.574 nan 8.210 nan 0.000 0.427 493 T N 2.858 117.574 114.554 0.271 0.000 2.855 493 T HA 0.285 4.637 4.350 0.003 0.000 0.281 493 T C -0.589 174.211 174.700 0.166 0.000 1.007 493 T CA -0.350 61.881 62.100 0.219 0.000 1.009 493 T CB 1.364 70.294 68.868 0.102 0.000 0.983 493 T HN 0.762 nan 8.240 nan 0.000 0.455 494 c N 3.579 122.131 118.600 -0.080 0.000 2.499 494 c HA 0.779 5.351 4.570 0.003 0.000 0.386 494 c C 0.985 174.930 174.090 -0.242 0.000 1.293 494 c CA -0.020 56.027 56.329 -0.469 0.000 1.884 494 c CB -1.482 40.676 42.510 -0.587 0.000 2.509 494 c HN 1.026 nan 8.230 nan 0.000 0.566 495 G N 4.304 112.957 108.800 -0.246 0.000 2.816 495 G HA2 0.374 4.336 3.960 0.003 0.000 0.288 495 G HA3 0.374 4.336 3.960 0.003 0.000 0.288 495 G C 0.139 174.946 174.900 -0.155 0.000 1.334 495 G CA -0.539 44.474 45.100 -0.145 0.000 0.978 495 G HN 0.756 nan 8.290 nan 0.000 0.493 496 K N -0.684 119.653 120.400 -0.104 0.000 2.147 496 K HA -0.058 4.263 4.320 0.003 0.000 0.205 496 K C 1.076 177.619 176.600 -0.095 0.000 1.049 496 K CA 1.267 57.497 56.287 -0.094 0.000 0.936 496 K CB 0.232 32.693 32.500 -0.065 0.000 0.722 496 K HN 0.432 nan 8.250 nan 0.000 0.446 497 D N -0.256 120.093 120.400 -0.086 0.000 2.340 497 D HA 0.071 4.712 4.640 0.003 0.000 0.217 497 D C 0.521 176.771 176.300 -0.084 0.000 1.081 497 D CA 0.538 54.498 54.000 -0.068 0.000 0.842 497 D CB 0.543 41.319 40.800 -0.040 0.000 0.934 497 D HN 0.281 nan 8.370 nan 0.000 0.511 498 G N 0.243 108.949 108.800 -0.157 0.000 2.428 498 G HA2 -0.216 3.746 3.960 0.003 0.000 0.202 498 G HA3 -0.216 3.746 3.960 0.003 0.000 0.202 498 G C -1.063 173.678 174.900 -0.265 0.000 1.247 498 G CA -0.562 44.397 45.100 -0.235 0.000 1.020 498 G HN 0.204 nan 8.290 nan 0.000 0.529 499 W N 0.730 122.005 121.300 -0.041 0.000 2.181 499 W HA 0.511 5.172 4.660 0.003 0.000 0.335 499 W C 1.823 178.317 176.519 -0.042 0.000 1.310 499 W CA 0.471 57.784 57.345 -0.054 0.000 1.226 499 W CB 1.037 30.455 29.460 -0.070 0.000 1.155 499 W HN 0.574 nan 8.180 nan 0.000 0.565 500 S N 1.577 117.424 115.700 0.245 0.000 2.392 500 S HA -0.045 4.427 4.470 0.003 0.000 0.232 500 S C 0.593 175.257 174.600 0.107 0.000 1.041 500 S CA 1.650 59.929 58.200 0.132 0.000 1.026 500 S CB -0.205 63.069 63.200 0.124 0.000 0.845 500 S HN 0.605 nan 8.310 nan 0.000 0.465 501 A N -0.491 122.401 122.820 0.120 0.000 2.428 501 A HA 0.566 4.888 4.320 0.003 0.000 0.304 501 A C -1.458 176.118 177.584 -0.015 0.000 1.085 501 A CA -0.708 51.358 52.037 0.049 0.000 0.605 501 A CB 0.492 19.506 19.000 0.025 0.000 1.393 501 A HN 0.189 nan 8.150 nan 0.000 0.541 502 Q N 0.516 120.274 119.800 -0.069 0.000 2.241 502 Q HA 0.586 4.928 4.340 0.003 0.000 0.254 502 Q C -2.489 173.363 176.000 -0.247 0.000 0.917 502 Q CA -1.750 53.956 55.803 -0.162 0.000 0.919 502 Q CB 1.036 29.699 28.738 -0.124 0.000 1.237 502 Q HN 0.434 nan 8.270 nan 0.000 0.434 503 P HA 0.057 nan 4.420 nan 0.000 0.265 503 P C -1.253 175.781 177.300 -0.444 0.000 1.193 503 P CA 0.141 62.761 63.100 -0.800 0.000 0.765 503 P CB 0.826 31.642 31.700 -1.474 0.000 0.823 504 T N 3.256 117.660 114.554 -0.249 0.000 2.815 504 T HA 0.344 4.696 4.350 0.003 0.000 0.289 504 T C -0.811 173.886 174.700 -0.004 0.000 1.000 504 T CA -0.131 61.911 62.100 -0.096 0.000 0.958 504 T CB 0.169 69.021 68.868 -0.027 0.000 0.944 504 T HN 0.303 nan 8.240 nan 0.000 0.442 505 c N 6.023 124.606 118.600 -0.028 0.000 2.437 505 c HA 0.635 5.207 4.570 0.003 0.000 0.307 505 c C 0.179 174.322 174.090 0.087 0.000 1.093 505 c CA -0.878 55.475 56.329 0.039 0.000 1.463 505 c CB -1.618 40.876 42.510 -0.026 0.000 1.926 505 c HN 0.794 nan 8.230 nan 0.000 0.420 506 I N 0.000 120.685 120.570 0.192 0.000 2.984 506 I HA 0.000 4.172 4.170 0.003 0.000 0.288 506 I CA 0.000 61.464 61.300 0.273 0.000 1.566 506 I CB 0.000 38.074 38.000 0.123 0.000 1.214 506 I HN 0.000 nan 8.210 nan 0.000 0.494