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 2e1m_1_B DATA FIRST_RESID 391 DATA SEQUENCE AATQTWTGDL AIVTIPFSSL RFVKVTPPFS YKKRRAVIET HYDQATKVLL DATA SEQUENCE EFSRRWWEFT EADWKRELDA IAPGLYDYYQ QWGEDDAEAA 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 391 A HA 0.000 nan 4.320 nan 0.000 0.244 391 A C 0.000 177.595 177.584 0.019 0.000 1.274 391 A CA 0.000 52.044 52.037 0.011 0.000 0.836 391 A CB 0.000 19.002 19.000 0.003 0.000 0.831 392 A N 1.305 124.133 122.820 0.012 0.000 1.917 392 A HA 0.262 4.582 4.320 0.000 0.000 0.219 392 A C 1.467 179.067 177.584 0.027 0.000 1.182 392 A CA 2.948 54.994 52.037 0.016 0.000 0.633 392 A CB -0.353 18.653 19.000 0.009 0.000 0.819 392 A HN 2.033 nan 8.150 nan 0.000 0.448 393 T N -3.132 111.436 114.554 0.024 0.000 2.716 393 T HA 0.581 4.931 4.350 0.000 0.000 0.286 393 T C -1.712 173.005 174.700 0.028 0.000 1.052 393 T CA -0.414 61.711 62.100 0.041 0.000 1.024 393 T CB 1.585 70.472 68.868 0.031 0.000 1.349 393 T HN 0.367 nan 8.240 nan 0.000 0.525 394 Q N 1.006 120.832 119.800 0.045 0.000 2.443 394 Q HA 0.379 4.719 4.340 0.000 0.000 0.241 394 Q C -1.807 174.130 176.000 -0.105 0.000 0.880 394 Q CA -0.427 55.321 55.803 -0.091 0.000 0.974 394 Q CB 1.581 30.325 28.738 0.010 0.000 1.482 394 Q HN 0.725 nan 8.270 nan 0.000 0.448 395 T N 2.955 117.352 114.554 -0.262 0.000 2.867 395 T HA 0.531 4.881 4.350 0.000 0.000 0.282 395 T C -0.880 173.622 174.700 -0.330 0.000 1.000 395 T CA -0.372 61.660 62.100 -0.114 0.000 1.042 395 T CB 0.768 69.600 68.868 -0.060 0.000 0.973 395 T HN 0.301 nan 8.240 nan 0.000 0.465 396 W N 1.746 123.052 121.300 0.011 0.000 2.736 396 W HA 0.591 5.251 4.660 0.000 0.000 0.355 396 W C 0.112 176.639 176.519 0.013 0.000 1.102 396 W CA -0.681 56.671 57.345 0.011 0.000 1.164 396 W CB 2.140 31.607 29.460 0.013 0.000 1.422 396 W HN 0.753 nan 8.180 nan 0.000 0.572 397 T N -0.873 113.807 114.554 0.210 0.000 2.889 397 T HA 0.807 5.157 4.350 0.000 0.000 0.315 397 T C -0.550 174.221 174.700 0.119 0.000 1.291 397 T CA -0.418 61.757 62.100 0.126 0.000 1.028 397 T CB 2.193 71.095 68.868 0.057 0.000 1.235 397 T HN 0.733 nan 8.240 nan 0.000 0.491 398 G N 0.099 108.951 108.800 0.088 0.000 2.494 398 G HA2 0.516 4.476 3.960 0.000 0.000 0.308 398 G HA3 0.516 4.476 3.960 0.000 0.000 0.308 398 G C -0.965 173.966 174.900 0.052 0.000 1.263 398 G CA -0.451 44.691 45.100 0.070 0.000 0.840 398 G HN 0.590 nan 8.290 nan 0.000 0.479 399 D N -0.824 119.602 120.400 0.042 0.000 2.431 399 D HA 0.210 4.850 4.640 0.000 0.000 0.227 399 D C 0.780 177.098 176.300 0.031 0.000 1.030 399 D CA 0.625 54.645 54.000 0.033 0.000 0.897 399 D CB 1.118 41.934 40.800 0.026 0.000 1.058 399 D HN 0.107 nan 8.370 nan 0.000 0.500 400 L N 0.169 121.410 121.223 0.030 0.000 2.309 400 L HA 0.747 5.087 4.340 0.000 0.000 0.261 400 L C -0.837 176.050 176.870 0.027 0.000 1.021 400 L CA -1.029 53.825 54.840 0.024 0.000 0.823 400 L CB 2.348 44.416 42.059 0.016 0.000 1.366 400 L HN -0.166 nan 8.230 nan 0.000 0.423 401 A N 1.860 124.692 122.820 0.020 0.000 2.488 401 A HA 0.765 5.085 4.320 0.000 0.000 0.298 401 A C -1.244 176.345 177.584 0.009 0.000 1.044 401 A CA -0.359 51.690 52.037 0.021 0.000 0.693 401 A CB 1.360 20.381 19.000 0.036 0.000 1.272 401 A HN 0.580 nan 8.150 nan 0.000 0.402 402 I N 2.667 123.240 120.570 0.006 0.000 2.382 402 I HA 0.304 4.474 4.170 0.000 0.000 0.285 402 I C -0.638 175.485 176.117 0.011 0.000 1.007 402 I CA -0.890 60.412 61.300 0.004 0.000 1.142 402 I CB 1.793 39.792 38.000 -0.001 0.000 1.289 402 I HN 0.304 nan 8.210 nan 0.000 0.453 403 V N 5.660 125.589 119.914 0.025 0.000 2.353 403 V HA 0.109 4.229 4.120 0.000 0.000 0.264 403 V C 1.178 177.311 176.094 0.065 0.000 1.049 403 V CA 0.019 62.350 62.300 0.052 0.000 0.896 403 V CB 1.002 32.873 31.823 0.081 0.000 1.025 403 V HN 0.910 nan 8.190 nan 0.000 0.475 404 T N 1.718 116.301 114.554 0.047 0.000 3.085 404 T HA 0.315 4.665 4.350 0.000 0.000 0.264 404 T C 0.463 175.197 174.700 0.056 0.000 1.019 404 T CA -0.152 61.974 62.100 0.043 0.000 0.910 404 T CB -0.305 68.572 68.868 0.014 0.000 1.059 404 T HN 0.541 nan 8.240 nan 0.000 0.542 405 I N 0.287 120.903 120.570 0.077 0.000 2.662 405 I HA 0.546 4.716 4.170 0.000 0.000 0.291 405 I C -2.290 173.906 176.117 0.132 0.000 1.046 405 I CA -2.535 58.809 61.300 0.073 0.000 1.361 405 I CB 0.421 38.455 38.000 0.056 0.000 1.429 405 I HN -0.177 nan 8.210 nan 0.000 0.558 406 P HA 0.035 nan 4.420 nan 0.000 0.269 406 P C 0.376 177.792 177.300 0.193 0.000 1.209 406 P CA 0.188 63.349 63.100 0.100 0.000 0.776 406 P CB 0.555 32.180 31.700 -0.126 0.000 0.876 407 F N 0.661 120.661 119.950 0.084 0.000 2.250 407 F HA -0.238 4.289 4.527 0.000 0.000 0.301 407 F C 2.695 178.466 175.800 -0.048 0.000 1.077 407 F CA 1.117 59.166 58.000 0.082 0.000 1.348 407 F CB -0.272 38.855 39.000 0.211 0.000 1.040 407 F HN 0.366 nan 8.300 nan 0.000 0.509 408 S N -1.080 114.534 115.700 -0.142 0.000 2.368 408 S HA -0.240 4.230 4.470 0.000 0.000 0.225 408 S C 1.998 176.582 174.600 -0.028 0.000 1.030 408 S CA 1.417 59.499 58.200 -0.198 0.000 0.999 408 S CB -0.733 62.118 63.200 -0.581 0.000 0.844 408 S HN 0.301 nan 8.310 nan 0.000 0.459 409 S N 0.958 116.633 115.700 -0.042 0.000 2.395 409 S HA 0.103 4.573 4.470 0.000 0.000 0.225 409 S C 1.724 176.388 174.600 0.106 0.000 1.027 409 S CA 0.712 58.952 58.200 0.066 0.000 0.965 409 S CB -0.577 62.632 63.200 0.015 0.000 0.812 409 S HN 0.452 nan 8.310 nan 0.000 0.482 410 L N 2.257 123.524 121.223 0.073 0.000 2.191 410 L HA 0.151 4.491 4.340 0.000 0.000 0.212 410 L C 2.167 179.011 176.870 -0.044 0.000 1.103 410 L CA 1.615 56.474 54.840 0.032 0.000 0.769 410 L CB -0.722 41.346 42.059 0.016 0.000 0.908 410 L HN 0.222 nan 8.230 nan 0.000 0.438 411 R N -1.013 119.439 120.500 -0.079 0.000 2.170 411 R HA -0.187 4.153 4.340 0.000 0.000 0.242 411 R C 1.489 177.558 176.300 -0.385 0.000 1.145 411 R CA 1.862 57.810 56.100 -0.252 0.000 0.984 411 R CB -0.476 29.633 30.300 -0.319 0.000 0.869 411 R HN 0.455 nan 8.270 nan 0.000 0.455 412 F N -0.962 118.957 119.950 -0.051 0.000 2.727 412 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 412 F C 0.123 175.893 175.800 -0.049 0.000 1.097 412 F CA -0.430 57.542 58.000 -0.046 0.000 1.330 412 F CB 0.636 39.615 39.000 -0.035 0.000 1.084 412 F HN -0.243 nan 8.300 nan 0.000 0.578 413 V N 1.307 121.253 119.914 0.053 0.000 2.583 413 V HA 0.088 4.208 4.120 0.000 0.000 0.287 413 V C 0.289 176.351 176.094 -0.053 0.000 1.051 413 V CA -1.073 61.235 62.300 0.013 0.000 1.010 413 V CB 1.027 32.850 31.823 -0.000 0.000 0.988 413 V HN 0.037 nan 8.190 nan 0.000 0.478 414 K N 3.140 123.518 120.400 -0.037 0.000 2.276 414 K HA 0.591 4.911 4.320 0.000 0.000 0.283 414 K C -0.884 175.653 176.600 -0.104 0.000 1.044 414 K CA -0.276 55.969 56.287 -0.069 0.000 0.944 414 K CB 1.506 33.986 32.500 -0.033 0.000 1.012 414 K HN 0.464 nan 8.250 nan 0.000 0.472 415 V N 1.577 121.384 119.914 -0.179 0.000 2.914 415 V HA 0.524 4.644 4.120 0.000 0.000 0.314 415 V C -0.390 175.596 176.094 -0.179 0.000 1.084 415 V CA -0.708 61.450 62.300 -0.236 0.000 0.963 415 V CB 2.154 33.637 31.823 -0.568 0.000 1.025 415 V HN 0.878 nan 8.190 nan 0.000 0.432 416 T N 3.818 118.306 114.554 -0.110 0.000 3.393 416 T HA 0.501 4.851 4.350 0.000 0.000 0.359 416 T C -2.732 171.971 174.700 0.004 0.000 1.380 416 T CA -0.627 61.441 62.100 -0.054 0.000 1.132 416 T CB 1.634 70.482 68.868 -0.034 0.000 1.284 416 T HN 0.780 nan 8.240 nan 0.000 0.477 417 P HA 0.537 nan 4.420 nan 0.000 0.277 417 P C -2.867 174.423 177.300 -0.017 0.000 1.276 417 P CA -1.297 61.807 63.100 0.007 0.000 0.788 417 P CB -0.648 31.072 31.700 0.033 0.000 1.114 418 P HA 0.110 nan 4.420 nan 0.000 0.268 418 P C 0.005 177.356 177.300 0.084 0.000 1.204 418 P CA 0.307 63.368 63.100 -0.066 0.000 0.768 418 P CB 0.101 31.788 31.700 -0.022 0.000 0.842 419 F N 0.032 119.966 119.950 -0.025 0.000 2.514 419 F HA 0.003 4.530 4.527 -0.000 0.000 0.309 419 F C 1.615 177.414 175.800 -0.002 0.000 1.279 419 F CA -0.738 57.247 58.000 -0.025 0.000 1.304 419 F CB 0.139 39.102 39.000 -0.063 0.000 1.223 419 F HN 0.293 nan 8.300 nan 0.000 0.563 420 S N 0.056 115.885 115.700 0.216 0.000 2.562 420 S HA -0.062 4.408 4.470 0.000 0.000 0.281 420 S C 0.599 175.286 174.600 0.146 0.000 1.333 420 S CA -0.743 57.547 58.200 0.149 0.000 1.052 420 S CB 0.477 63.736 63.200 0.098 0.000 0.884 420 S HN 0.647 nan 8.310 nan 0.000 0.506 421 Y N 3.297 123.630 120.300 0.055 0.000 2.062 421 Y HA -0.299 4.251 4.550 0.000 0.000 0.273 421 Y C 2.027 177.953 175.900 0.045 0.000 1.206 421 Y CA 2.478 60.601 58.100 0.039 0.000 1.125 421 Y CB -0.337 38.139 38.460 0.026 0.000 0.951 421 Y HN 0.636 nan 8.280 nan 0.000 0.501 422 K N 0.342 120.702 120.400 -0.065 0.000 2.057 422 K HA -0.184 4.136 4.320 0.000 0.000 0.207 422 K C 2.061 178.603 176.600 -0.097 0.000 1.049 422 K CA 1.690 57.897 56.287 -0.134 0.000 0.931 422 K CB -0.556 31.958 32.500 0.023 0.000 0.714 422 K HN 0.268 nan 8.250 nan 0.000 0.440 423 K N 1.613 122.003 120.400 -0.016 0.000 2.063 423 K HA -0.102 4.218 4.320 0.000 0.000 0.208 423 K C 2.032 178.625 176.600 -0.012 0.000 1.048 423 K CA 1.397 57.697 56.287 0.022 0.000 0.928 423 K CB -0.087 32.432 32.500 0.032 0.000 0.713 423 K HN 0.039 nan 8.250 nan 0.000 0.442 424 R N -0.164 120.309 120.500 -0.046 0.000 2.070 424 R HA -0.044 4.296 4.340 0.000 0.000 0.232 424 R C 2.304 178.506 176.300 -0.163 0.000 1.138 424 R CA 1.576 57.609 56.100 -0.111 0.000 0.936 424 R CB -0.308 29.910 30.300 -0.136 0.000 0.839 424 R HN 0.092 nan 8.270 nan 0.000 0.429 425 R N 0.529 120.866 120.500 -0.271 0.000 2.113 425 R HA -0.153 4.187 4.340 0.000 0.000 0.244 425 R C 2.187 178.447 176.300 -0.067 0.000 1.142 425 R CA 1.804 57.774 56.100 -0.216 0.000 0.953 425 R CB -1.196 28.910 30.300 -0.323 0.000 0.860 425 R HN 0.323 nan 8.270 nan 0.000 0.438 426 A N 0.446 123.258 122.820 -0.013 0.000 1.978 426 A HA -0.114 4.206 4.320 0.000 0.000 0.220 426 A C 2.470 180.198 177.584 0.240 0.000 1.170 426 A CA 1.736 53.853 52.037 0.132 0.000 0.636 426 A CB -0.408 18.724 19.000 0.220 0.000 0.810 426 A HN 0.144 nan 8.150 nan 0.000 0.448 427 V N -0.376 119.569 119.914 0.051 0.000 2.591 427 V HA -0.127 3.993 4.120 0.000 0.000 0.249 427 V C 2.255 178.360 176.094 0.018 0.000 1.053 427 V CA 1.503 63.773 62.300 -0.050 0.000 1.068 427 V CB -0.439 31.142 31.823 -0.404 0.000 0.689 427 V HN 0.562 nan 8.190 nan 0.000 0.462 428 I N -0.147 120.410 120.570 -0.022 0.000 2.406 428 I HA -0.111 4.059 4.170 0.000 0.000 0.249 428 I C 2.275 178.415 176.117 0.037 0.000 1.122 428 I CA 1.328 62.612 61.300 -0.026 0.000 1.431 428 I CB -0.113 37.852 38.000 -0.058 0.000 1.087 428 I HN 0.334 nan 8.210 nan 0.000 0.424 429 E N -0.264 119.971 120.200 0.058 0.000 2.400 429 E HA 0.037 4.387 4.350 0.000 0.000 0.195 429 E C 0.372 177.049 176.600 0.129 0.000 1.012 429 E CA 0.103 56.550 56.400 0.079 0.000 0.875 429 E CB 0.227 29.953 29.700 0.043 0.000 0.859 429 E HN 0.242 nan 8.360 nan 0.000 0.498 430 T N 1.621 116.283 114.554 0.179 0.000 2.829 430 T HA -0.038 4.312 4.350 0.000 0.000 0.293 430 T C -0.324 174.493 174.700 0.196 0.000 0.970 430 T CA 0.234 62.430 62.100 0.159 0.000 1.168 430 T CB -0.033 68.937 68.868 0.170 0.000 0.911 430 T HN 0.140 nan 8.240 nan 0.000 0.535 431 H N 3.310 122.396 119.070 0.025 0.000 2.690 431 H HA 0.264 4.820 4.556 -0.000 0.000 0.314 431 H C -1.172 174.131 175.328 -0.041 0.000 1.069 431 H CA -0.410 55.662 56.048 0.041 0.000 1.436 431 H CB 0.021 29.787 29.762 0.006 0.000 1.462 431 H HN 0.546 nan 8.280 nan 0.000 0.511 432 Y N 3.836 123.846 120.300 -0.483 0.000 2.335 432 Y HA 0.131 4.681 4.550 0.000 0.000 0.339 432 Y C 0.303 175.803 175.900 -0.667 0.000 0.987 432 Y CA -0.602 57.243 58.100 -0.425 0.000 1.140 432 Y CB 0.862 39.226 38.460 -0.160 0.000 1.173 432 Y HN 0.775 nan 8.280 nan 0.000 0.486 433 D N 2.810 122.942 120.400 -0.447 0.000 2.339 433 D HA 0.104 4.744 4.640 0.000 0.000 0.245 433 D C -0.584 175.691 176.300 -0.043 0.000 1.115 433 D CA -0.311 53.556 54.000 -0.222 0.000 0.917 433 D CB 0.783 41.528 40.800 -0.092 0.000 1.192 433 D HN 0.495 nan 8.370 nan 0.000 0.428 434 Q N 1.028 120.840 119.800 0.020 0.000 2.226 434 Q HA 0.710 5.050 4.340 0.000 0.000 0.256 434 Q C -1.468 174.548 176.000 0.026 0.000 0.962 434 Q CA -1.238 54.585 55.803 0.033 0.000 0.887 434 Q CB 1.931 30.698 28.738 0.049 0.000 1.282 434 Q HN 0.394 nan 8.270 nan 0.000 0.449 435 A N 1.144 123.977 122.820 0.021 0.000 2.566 435 A HA 0.689 5.009 4.320 0.000 0.000 0.297 435 A C -1.184 176.407 177.584 0.012 0.000 1.059 435 A CA -0.544 51.502 52.037 0.014 0.000 0.691 435 A CB 2.095 21.101 19.000 0.008 0.000 1.282 435 A HN 0.680 nan 8.150 nan 0.000 0.401 436 T N 1.488 116.047 114.554 0.009 0.000 2.916 436 T HA 0.550 4.900 4.350 0.000 0.000 0.298 436 T C -0.737 173.965 174.700 0.004 0.000 1.031 436 T CA -0.489 61.615 62.100 0.007 0.000 0.993 436 T CB 1.647 70.521 68.868 0.010 0.000 1.045 436 T HN 0.599 nan 8.240 nan 0.000 0.454 437 K N 1.613 122.014 120.400 0.001 0.000 2.259 437 K HA 0.780 5.100 4.320 0.000 0.000 0.252 437 K C -1.300 175.301 176.600 0.001 0.000 0.936 437 K CA -0.779 55.507 56.287 -0.002 0.000 0.810 437 K CB 2.015 34.510 32.500 -0.007 0.000 1.143 437 K HN 0.301 nan 8.250 nan 0.000 0.427 438 V N 4.545 124.462 119.914 0.004 0.000 2.531 438 V HA 0.438 4.558 4.120 0.000 0.000 0.301 438 V C -0.992 175.111 176.094 0.014 0.000 1.034 438 V CA -0.914 61.392 62.300 0.010 0.000 0.865 438 V CB 1.457 33.290 31.823 0.018 0.000 0.995 438 V HN 0.574 nan 8.190 nan 0.000 0.424 439 L N 5.925 127.156 121.223 0.012 0.000 2.333 439 L HA 0.649 4.989 4.340 0.000 0.000 0.280 439 L C -0.680 176.205 176.870 0.025 0.000 1.004 439 L CA -0.195 54.655 54.840 0.017 0.000 0.820 439 L CB 1.718 43.779 42.059 0.004 0.000 1.247 439 L HN 0.415 nan 8.230 nan 0.000 0.416 440 L N 2.651 123.912 121.223 0.064 0.000 2.329 440 L HA 0.536 4.876 4.340 0.000 0.000 0.279 440 L C -0.121 176.756 176.870 0.012 0.000 1.014 440 L CA -0.500 54.353 54.840 0.023 0.000 0.814 440 L CB 2.131 44.250 42.059 0.100 0.000 1.257 440 L HN 0.593 nan 8.230 nan 0.000 0.424 441 E N 2.093 122.195 120.200 -0.163 0.000 2.216 441 E HA 0.489 4.839 4.350 0.000 0.000 0.279 441 E C -1.704 174.706 176.600 -0.316 0.000 0.997 441 E CA -0.523 55.821 56.400 -0.094 0.000 0.817 441 E CB 1.055 30.719 29.700 -0.060 0.000 1.096 441 E HN 0.312 nan 8.360 nan 0.000 0.393 442 F N 1.999 122.057 119.950 0.181 0.000 2.529 442 F HA 0.200 4.727 4.527 0.000 0.000 0.320 442 F C 1.263 177.134 175.800 0.117 0.000 1.118 442 F CA -0.607 57.525 58.000 0.220 0.000 0.915 442 F CB 2.157 41.403 39.000 0.410 0.000 1.161 442 F HN 0.460 nan 8.300 nan 0.000 0.445 443 S N 1.489 117.333 115.700 0.240 0.000 2.387 443 S HA -0.093 4.377 4.470 0.000 0.000 0.230 443 S C 0.914 175.570 174.600 0.092 0.000 1.035 443 S CA 1.228 59.509 58.200 0.135 0.000 1.014 443 S CB -0.174 63.101 63.200 0.125 0.000 0.836 443 S HN 0.397 nan 8.310 nan 0.000 0.466 444 R N -0.242 120.315 120.500 0.094 0.000 2.930 444 R HA 0.451 4.791 4.340 0.000 0.000 0.257 444 R C -0.432 175.586 176.300 -0.469 0.000 1.107 444 R CA -0.756 55.284 56.100 -0.101 0.000 0.999 444 R CB 0.677 30.980 30.300 0.005 0.000 1.209 444 R HN -0.017 nan 8.270 nan 0.000 0.486 445 R N 2.441 122.417 120.500 -0.873 0.000 4.231 445 R HA 0.113 4.453 4.340 0.000 0.000 0.250 445 R C 1.308 176.307 176.300 -2.168 0.000 1.600 445 R CA -0.176 54.789 56.100 -1.893 0.000 1.523 445 R CB 0.010 29.481 30.300 -1.381 0.000 1.422 445 R HN 0.607 nan 8.270 nan 0.000 0.759 446 W N 0.712 120.905 121.300 -1.846 0.000 2.308 446 W HA -0.283 4.377 4.660 0.000 0.000 0.301 446 W C 0.687 176.454 176.519 -1.254 0.000 1.220 446 W CA 0.942 56.919 57.345 -2.281 0.000 1.240 446 W CB -1.143 27.555 29.460 -1.270 0.000 1.142 446 W HN 0.481 nan 8.180 nan 0.000 0.521 447 W N 1.715 122.462 121.300 -0.922 0.000 2.424 447 W HA -0.036 4.624 4.660 -0.000 0.000 0.264 447 W C 1.604 177.978 176.519 -0.241 0.000 1.229 447 W CA 1.539 58.613 57.345 -0.452 0.000 1.208 447 W CB -1.326 27.615 29.460 -0.865 0.000 1.127 447 W HN -0.005 nan 8.180 nan 0.000 0.588 448 E N 0.127 119.930 120.200 -0.663 0.000 2.170 448 E HA -0.056 4.294 4.350 0.000 0.000 0.191 448 E C 0.605 177.193 176.600 -0.021 0.000 0.981 448 E CA -0.132 56.082 56.400 -0.310 0.000 0.830 448 E CB -0.267 29.168 29.700 -0.441 0.000 0.775 448 E HN -0.018 nan 8.360 nan 0.000 0.470 449 F N 1.972 121.798 119.950 -0.207 0.000 2.657 449 F HA -0.098 4.429 4.527 0.000 0.000 0.354 449 F C 1.489 177.324 175.800 0.058 0.000 1.148 449 F CA 0.173 58.078 58.000 -0.158 0.000 1.368 449 F CB -0.256 38.459 39.000 -0.476 0.000 1.036 449 F HN -0.069 nan 8.300 nan 0.000 0.619 450 T N -1.434 113.278 114.554 0.263 0.000 2.889 450 T HA 0.370 4.720 4.350 0.000 0.000 0.278 450 T C 0.870 175.750 174.700 0.301 0.000 0.995 450 T CA -0.548 61.683 62.100 0.218 0.000 0.966 450 T CB 1.547 70.474 68.868 0.099 0.000 1.237 450 T HN 0.394 nan 8.240 nan 0.000 0.591 451 E N 0.272 120.603 120.200 0.219 0.000 2.107 451 E HA 0.103 4.453 4.350 0.000 0.000 0.191 451 E C 2.258 178.919 176.600 0.101 0.000 0.982 451 E CA 1.578 58.108 56.400 0.217 0.000 0.809 451 E CB -0.926 28.854 29.700 0.133 0.000 0.756 451 E HN 0.729 nan 8.360 nan 0.000 0.459 452 A N 1.066 123.896 122.820 0.017 0.000 1.858 452 A HA -0.221 4.099 4.320 0.000 0.000 0.216 452 A C 1.883 179.382 177.584 -0.141 0.000 1.190 452 A CA 1.964 53.955 52.037 -0.077 0.000 0.617 452 A CB -0.872 18.093 19.000 -0.060 0.000 0.827 452 A HN 0.245 nan 8.150 nan 0.000 0.443 453 D N -1.140 119.165 120.400 -0.160 0.000 2.133 453 D HA -0.218 4.422 4.640 0.000 0.000 0.192 453 D C 1.635 177.579 176.300 -0.593 0.000 1.001 453 D CA 1.302 55.053 54.000 -0.416 0.000 0.844 453 D CB -0.464 40.046 40.800 -0.484 0.000 0.944 453 D HN 0.733 nan 8.370 nan 0.000 0.447 454 W N 1.400 122.452 121.300 -0.412 0.000 2.329 454 W HA -0.166 4.494 4.660 0.000 0.000 0.324 454 W C 2.707 179.064 176.519 -0.271 0.000 1.222 454 W CA 1.403 58.600 57.345 -0.248 0.000 1.270 454 W CB -0.295 29.199 29.460 0.056 0.000 1.167 454 W HN -0.071 nan 8.180 nan 0.000 0.467 455 K N 0.756 121.006 120.400 -0.250 0.000 2.063 455 K HA -0.273 4.047 4.320 0.000 0.000 0.208 455 K C 2.214 178.661 176.600 -0.255 0.000 1.048 455 K CA 1.921 57.802 56.287 -0.677 0.000 0.928 455 K CB -0.355 31.420 32.500 -1.209 0.000 0.713 455 K HN 0.063 nan 8.250 nan 0.000 0.442 456 R N 0.840 121.198 120.500 -0.237 0.000 2.096 456 R HA -0.232 4.108 4.340 0.000 0.000 0.229 456 R C 2.202 178.405 176.300 -0.161 0.000 1.134 456 R CA 2.246 58.238 56.100 -0.180 0.000 0.917 456 R CB -0.537 29.642 30.300 -0.202 0.000 0.832 456 R HN 0.166 nan 8.270 nan 0.000 0.430 457 E N 0.369 120.406 120.200 -0.273 0.000 2.097 457 E HA -0.210 4.140 4.350 0.000 0.000 0.196 457 E C 1.924 178.473 176.600 -0.084 0.000 1.000 457 E CA 1.471 57.714 56.400 -0.262 0.000 0.804 457 E CB -0.362 28.967 29.700 -0.618 0.000 0.740 457 E HN 0.381 nan 8.360 nan 0.000 0.454 458 L N 0.614 121.838 121.223 0.002 0.000 2.056 458 L HA -0.074 4.266 4.340 0.000 0.000 0.207 458 L C 1.661 178.629 176.870 0.162 0.000 1.078 458 L CA 2.067 57.011 54.840 0.174 0.000 0.749 458 L CB -0.635 41.663 42.059 0.398 0.000 0.901 458 L HN 0.117 nan 8.230 nan 0.000 0.433 459 D N -1.280 119.193 120.400 0.122 0.000 2.312 459 D HA -0.040 4.600 4.640 0.000 0.000 0.211 459 D C 2.112 178.452 176.300 0.066 0.000 0.964 459 D CA 0.898 54.966 54.000 0.114 0.000 0.877 459 D CB 0.201 41.054 40.800 0.088 0.000 0.924 459 D HN 0.418 nan 8.370 nan 0.000 0.515 460 A N -0.025 122.816 122.820 0.036 0.000 1.929 460 A HA -0.077 4.243 4.320 0.000 0.000 0.216 460 A C 2.159 179.765 177.584 0.035 0.000 1.176 460 A CA 0.630 52.679 52.037 0.019 0.000 0.628 460 A CB -0.487 18.508 19.000 -0.008 0.000 0.816 460 A HN 0.272 nan 8.150 nan 0.000 0.444 461 I N -1.007 119.596 120.570 0.056 0.000 2.315 461 I HA -0.014 4.156 4.170 0.000 0.000 0.248 461 I C 1.182 177.333 176.117 0.056 0.000 1.117 461 I CA 1.007 62.344 61.300 0.062 0.000 1.404 461 I CB -0.335 37.718 38.000 0.088 0.000 1.071 461 I HN 0.386 nan 8.210 nan 0.000 0.419 462 A N -0.362 122.498 122.820 0.066 0.000 2.605 462 A HA 0.571 4.891 4.320 0.000 0.000 0.294 462 A C -2.724 174.897 177.584 0.062 0.000 1.062 462 A CA -1.021 51.046 52.037 0.051 0.000 0.682 462 A CB 0.502 19.525 19.000 0.038 0.000 1.278 462 A HN -0.193 nan 8.150 nan 0.000 0.410 463 P HA 0.262 nan 4.420 nan 0.000 0.260 463 P C 0.975 178.323 177.300 0.079 0.000 1.185 463 P CA 2.245 65.379 63.100 0.055 0.000 0.763 463 P CB 0.349 32.071 31.700 0.038 0.000 0.776 464 G N 3.114 111.977 108.800 0.106 0.000 2.341 464 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 464 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 464 G C 0.650 175.667 174.900 0.194 0.000 1.021 464 G CA 0.174 45.361 45.100 0.146 0.000 0.905 464 G HN 0.557 nan 8.290 nan 0.000 0.508 465 L N -0.903 120.447 121.223 0.211 0.000 2.240 465 L HA 0.181 4.521 4.340 0.000 0.000 0.211 465 L C 2.277 179.399 176.870 0.420 0.000 1.106 465 L CA 2.175 57.177 54.840 0.271 0.000 0.793 465 L CB -0.636 41.563 42.059 0.233 0.000 0.927 465 L HN 0.504 nan 8.230 nan 0.000 0.446 466 Y N 0.184 120.632 120.300 0.246 0.000 2.070 466 Y HA -0.346 4.204 4.550 -0.000 0.000 0.280 466 Y C 2.394 178.442 175.900 0.246 0.000 1.148 466 Y CA 2.160 60.405 58.100 0.243 0.000 1.125 466 Y CB -0.178 38.379 38.460 0.162 0.000 0.975 466 Y HN 0.332 nan 8.280 nan 0.000 0.492 467 D N -0.973 119.470 120.400 0.071 0.000 2.178 467 D HA -0.267 4.373 4.640 0.000 0.000 0.201 467 D C 1.963 178.265 176.300 0.003 0.000 0.980 467 D CA 1.345 55.305 54.000 -0.067 0.000 0.842 467 D CB -0.544 40.289 40.800 0.055 0.000 0.948 467 D HN 0.562 nan 8.370 nan 0.000 0.472 468 Y N -0.467 119.837 120.300 0.007 0.000 2.151 468 Y HA -0.331 4.219 4.550 0.000 0.000 0.284 468 Y C 1.511 177.376 175.900 -0.058 0.000 1.166 468 Y CA 1.769 59.847 58.100 -0.037 0.000 1.163 468 Y CB -0.381 38.063 38.460 -0.026 0.000 0.974 468 Y HN 0.098 nan 8.280 nan 0.000 0.511 469 Y N -0.169 120.237 120.300 0.177 0.000 2.475 469 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 469 Y C 2.395 178.248 175.900 -0.079 0.000 1.121 469 Y CA 0.954 59.121 58.100 0.111 0.000 1.257 469 Y CB -0.104 38.410 38.460 0.091 0.000 1.026 469 Y HN 0.166 nan 8.280 nan 0.000 0.555 470 Q N 0.312 120.060 119.800 -0.085 0.000 2.119 470 Q HA -0.185 4.155 4.340 0.000 0.000 0.201 470 Q C 1.949 177.893 176.000 -0.094 0.000 0.972 470 Q CA 1.373 57.081 55.803 -0.158 0.000 0.847 470 Q CB -0.351 28.225 28.738 -0.270 0.000 0.903 470 Q HN 0.626 nan 8.270 nan 0.000 0.433 471 Q N -0.842 118.889 119.800 -0.114 0.000 2.046 471 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 471 Q C 1.853 177.811 176.000 -0.069 0.000 0.975 471 Q CA 0.978 56.707 55.803 -0.123 0.000 0.836 471 Q CB -0.245 28.370 28.738 -0.206 0.000 0.896 471 Q HN 0.355 nan 8.270 nan 0.000 0.428 472 W N 0.996 122.098 121.300 -0.332 0.000 2.335 472 W HA -0.129 4.531 4.660 -0.000 0.000 0.311 472 W C 1.206 177.628 176.519 -0.161 0.000 1.213 472 W CA 2.434 59.602 57.345 -0.296 0.000 1.274 472 W CB -0.835 28.387 29.460 -0.397 0.000 1.148 472 W HN 0.344 nan 8.180 nan 0.000 0.498 473 G N 0.323 109.178 108.800 0.092 0.000 2.642 473 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 473 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 473 G C -0.678 174.159 174.900 -0.104 0.000 1.338 473 G CA 0.020 45.112 45.100 -0.014 0.000 0.883 473 G HN 0.157 nan 8.290 nan 0.000 0.570 474 E N 0.830 120.974 120.200 -0.093 0.000 2.199 474 E HA 0.404 4.754 4.350 0.000 0.000 0.265 474 E C -0.369 176.181 176.600 -0.084 0.000 0.882 474 E CA -0.853 55.471 56.400 -0.126 0.000 0.759 474 E CB 2.020 31.654 29.700 -0.111 0.000 1.148 474 E HN 0.603 nan 8.360 nan 0.000 0.412 475 D N 1.682 122.024 120.400 -0.098 0.000 2.474 475 D HA -0.101 4.539 4.640 0.000 0.000 0.232 475 D C 0.099 176.377 176.300 -0.035 0.000 1.177 475 D CA 0.444 54.415 54.000 -0.047 0.000 0.876 475 D CB 0.671 41.441 40.800 -0.049 0.000 1.208 475 D HN 0.250 nan 8.370 nan 0.000 0.464 476 D N 1.003 121.393 120.400 -0.017 0.000 2.349 476 D HA 0.148 4.788 4.640 0.000 0.000 0.214 476 D C -0.130 176.164 176.300 -0.011 0.000 1.063 476 D CA -0.081 53.910 54.000 -0.014 0.000 0.847 476 D CB 0.273 41.069 40.800 -0.008 0.000 0.933 476 D HN 0.349 nan 8.370 nan 0.000 0.513 477 A N 1.078 123.892 122.820 -0.010 0.000 2.274 477 A HA 0.426 4.746 4.320 0.000 0.000 0.309 477 A C 0.194 177.772 177.584 -0.009 0.000 1.226 477 A CA -0.339 51.695 52.037 -0.006 0.000 0.853 477 A CB 1.321 20.321 19.000 0.000 0.000 1.146 477 A HN -0.101 nan 8.150 nan 0.000 0.518 478 E N 0.971 121.167 120.200 -0.007 0.000 2.320 478 E HA 0.567 4.917 4.350 0.000 0.000 0.264 478 E C 0.139 176.739 176.600 -0.002 0.000 0.923 478 E CA -0.589 55.808 56.400 -0.006 0.000 0.796 478 E CB 2.120 31.816 29.700 -0.007 0.000 1.262 478 E HN 0.640 nan 8.360 nan 0.000 0.428 479 A N 0.703 123.523 122.820 0.000 0.000 2.379 479 A HA 0.419 4.739 4.320 0.000 0.000 0.236 479 A C 0.626 178.212 177.584 0.003 0.000 1.272 479 A CA 0.209 52.248 52.037 0.003 0.000 0.886 479 A CB -0.054 18.949 19.000 0.006 0.000 0.962 479 A HN 0.489 nan 8.150 nan 0.000 0.504 480 A N 0.000 122.821 122.820 0.002 0.000 2.254 480 A HA 0.000 4.320 4.320 0.000 0.000 0.244 480 A CA 0.000 52.038 52.037 0.002 0.000 0.836 480 A CB 0.000 19.000 19.000 0.001 0.000 0.831 480 A HN 0.000 nan 8.150 nan 0.000 0.486