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 3knh_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 V N 2.159 122.103 119.914 0.050 0.000 2.432 2 V HA 0.534 4.654 4.120 0.000 0.000 0.271 2 V C -0.121 175.988 176.094 0.024 0.000 1.046 2 V CA 0.128 62.451 62.300 0.038 0.000 0.945 2 V CB 0.487 32.360 31.823 0.084 0.000 0.992 2 V HN 0.761 nan 8.190 nan 0.000 0.471 3 K N 5.139 125.530 120.400 -0.015 0.000 2.307 3 K HA 0.744 5.064 4.320 0.000 0.000 0.239 3 K C -1.316 175.247 176.600 -0.062 0.000 1.083 3 K CA -0.942 55.336 56.287 -0.015 0.000 0.913 3 K CB 1.993 34.492 32.500 -0.001 0.000 1.322 3 K HN 0.620 nan 8.250 nan 0.000 0.514 4 I N 2.043 122.593 120.570 -0.033 0.000 2.534 4 I HA 0.386 4.556 4.170 0.000 0.000 0.286 4 I C -0.665 175.440 176.117 -0.019 0.000 1.094 4 I CA -0.639 60.633 61.300 -0.046 0.000 1.055 4 I CB 1.767 39.753 38.000 -0.023 0.000 1.225 4 I HN 0.622 nan 8.210 nan 0.000 0.435 5 R N 4.427 124.918 120.500 -0.015 0.000 2.844 5 R HA 0.761 5.101 4.340 0.000 0.000 0.264 5 R C -1.991 174.326 176.300 0.028 0.000 1.077 5 R CA -1.110 54.990 56.100 -0.001 0.000 0.953 5 R CB 1.183 31.488 30.300 0.009 0.000 1.272 5 R HN 0.218 nan 8.270 nan 0.000 0.447 6 L N 0.844 122.091 121.223 0.041 0.000 2.307 6 L HA 0.627 4.967 4.340 0.000 0.000 0.282 6 L C -0.054 176.959 176.870 0.239 0.000 1.051 6 L CA -0.489 54.438 54.840 0.145 0.000 0.804 6 L CB 1.735 43.790 42.059 -0.008 0.000 1.197 6 L HN 0.843 nan 8.230 nan 0.000 0.431 7 A N 3.448 126.405 122.820 0.229 0.000 2.540 7 A HA 0.426 4.746 4.320 0.000 0.000 0.340 7 A C 0.345 177.619 177.584 -0.516 0.000 1.424 7 A CA -0.619 51.370 52.037 -0.079 0.000 0.940 7 A CB -0.038 19.003 19.000 0.068 0.000 1.149 7 A HN 0.712 nan 8.150 nan 0.000 0.505 8 R N 1.080 121.273 120.500 -0.511 0.000 2.740 8 R HA 0.250 4.590 4.340 0.000 0.000 0.263 8 R C -0.937 174.712 176.300 -1.086 0.000 0.997 8 R CA 1.178 56.740 56.100 -0.896 0.000 1.108 8 R CB 0.146 30.020 30.300 -0.709 0.000 0.969 8 R HN 0.552 nan 8.270 nan 0.000 0.431 9 F N -0.855 118.977 119.950 -0.197 0.000 3.811 9 F HA 0.373 4.900 4.527 0.000 0.000 0.331 9 F C 0.851 176.602 175.800 -0.082 0.000 1.135 9 F CA 0.358 58.306 58.000 -0.087 0.000 0.872 9 F CB -0.253 38.733 39.000 -0.023 0.000 1.682 9 F HN 0.811 nan 8.300 nan 0.000 0.518 10 G N 0.655 109.563 108.800 0.180 0.000 2.601 10 G HA2 -0.096 3.864 3.960 0.000 0.000 0.261 10 G HA3 -0.096 3.864 3.960 0.000 0.000 0.261 10 G C -0.357 174.545 174.900 0.003 0.000 1.289 10 G CA -0.199 44.902 45.100 0.002 0.000 0.920 10 G HN 0.837 nan 8.290 nan 0.000 0.571 11 S N -0.168 115.519 115.700 -0.022 0.000 2.719 11 S HA 0.555 5.025 4.470 0.000 0.000 0.285 11 S C 0.562 175.152 174.600 -0.016 0.000 1.137 11 S CA -0.246 57.946 58.200 -0.012 0.000 1.012 11 S CB 1.368 64.564 63.200 -0.007 0.000 1.134 11 S HN 0.806 nan 8.310 nan 0.000 0.544 12 K N 0.487 120.868 120.400 -0.032 0.000 2.382 12 K HA -0.025 4.295 4.320 0.000 0.000 0.275 12 K C -0.204 176.371 176.600 -0.041 0.000 1.009 12 K CA 0.201 56.420 56.287 -0.114 0.000 0.970 12 K CB -0.045 32.381 32.500 -0.123 0.000 0.934 12 K HN 0.732 nan 8.250 nan 0.000 0.479 13 H N 0.505 119.581 119.070 0.010 0.000 3.141 13 H HA -0.211 4.346 4.556 0.000 0.000 0.260 13 H C -0.437 174.916 175.328 0.041 0.000 1.132 13 H CA 1.375 57.435 56.048 0.020 0.000 1.171 13 H CB -1.203 28.568 29.762 0.015 0.000 1.274 13 H HN 0.676 nan 8.280 nan 0.000 0.329 14 N N 0.245 119.026 118.700 0.136 0.000 2.610 14 N HA 0.194 4.934 4.740 0.000 0.000 0.307 14 N C -2.887 172.792 175.510 0.282 0.000 1.813 14 N CA -1.304 51.853 53.050 0.179 0.000 0.901 14 N CB 0.720 39.254 38.487 0.079 0.000 1.354 14 N HN 0.027 nan 8.380 nan 0.000 0.491 15 P HA 0.094 nan 4.420 nan 0.000 0.265 15 P C -1.121 176.266 177.300 0.145 0.000 1.193 15 P CA 0.572 63.700 63.100 0.046 0.000 0.765 15 P CB 0.430 32.073 31.700 -0.094 0.000 0.823 16 H N 1.389 120.353 119.070 -0.177 0.000 3.275 16 H HA 0.313 4.869 4.556 0.000 0.000 0.326 16 H C -0.418 174.946 175.328 0.059 0.000 1.096 16 H CA -0.317 55.739 56.048 0.013 0.000 1.579 16 H CB -0.130 29.678 29.762 0.076 0.000 1.834 16 H HN 0.299 nan 8.280 nan 0.000 0.510 17 Y N 1.090 121.509 120.300 0.200 0.000 2.314 17 Y HA 0.528 5.078 4.550 0.000 0.000 0.359 17 Y C 0.826 176.934 175.900 0.347 0.000 1.360 17 Y CA -0.655 57.576 58.100 0.218 0.000 1.697 17 Y CB 0.849 39.419 38.460 0.183 0.000 1.630 17 Y HN 0.284 nan 8.280 nan 0.000 0.583 18 R N 1.107 121.908 120.500 0.501 0.000 2.985 18 R HA 0.240 4.580 4.340 0.000 0.000 0.259 18 R C -1.650 174.811 176.300 0.269 0.000 1.815 18 R CA -0.483 55.870 56.100 0.421 0.000 1.278 18 R CB 0.620 31.209 30.300 0.480 0.000 1.403 18 R HN 0.476 nan 8.270 nan 0.000 0.534 19 I N 2.823 123.520 120.570 0.211 0.000 3.015 19 I HA -0.101 4.070 4.170 0.000 0.000 0.309 19 I C 0.667 176.790 176.117 0.010 0.000 1.229 19 I CA 1.044 62.396 61.300 0.087 0.000 1.430 19 I CB -0.403 37.626 38.000 0.048 0.000 1.347 19 I HN 0.251 nan 8.210 nan 0.000 0.544 20 V N 7.535 127.418 119.914 -0.051 0.000 3.216 20 V HA 0.468 4.588 4.120 0.000 0.000 0.302 20 V C -1.139 174.811 176.094 -0.241 0.000 1.286 20 V CA -0.801 61.376 62.300 -0.206 0.000 1.048 20 V CB 2.709 34.326 31.823 -0.344 0.000 1.081 20 V HN 0.408 nan 8.190 nan 0.000 0.442 21 V N 4.140 123.807 119.914 -0.411 0.000 2.432 21 V HA 0.705 4.826 4.120 0.000 0.000 0.275 21 V C 0.377 176.268 176.094 -0.339 0.000 1.043 21 V CA 1.369 63.366 62.300 -0.505 0.000 0.925 21 V CB 1.138 32.298 31.823 -1.105 0.000 0.985 21 V HN 1.270 nan 8.190 nan 0.000 0.466 22 T N 3.539 117.973 114.554 -0.201 0.000 2.544 22 T HA 0.394 4.744 4.350 0.000 0.000 0.244 22 T C -1.407 173.256 174.700 -0.061 0.000 0.829 22 T CA -0.256 61.806 62.100 -0.065 0.000 1.210 22 T CB 1.668 70.546 68.868 0.016 0.000 1.487 22 T HN 0.663 nan 8.240 nan 0.000 0.488 23 D N 0.060 120.455 120.400 -0.008 0.000 2.405 23 D HA 0.582 5.223 4.640 0.000 0.000 0.264 23 D C 1.090 177.398 176.300 0.013 0.000 1.240 23 D CA 0.366 54.369 54.000 0.006 0.000 0.893 23 D CB 0.463 41.274 40.800 0.018 0.000 1.198 23 D HN 0.791 nan 8.370 nan 0.000 0.514 24 A N 4.203 127.029 122.820 0.011 0.000 1.616 24 A HA -0.414 3.906 4.320 0.000 0.000 0.338 24 A C 1.836 179.429 177.584 0.016 0.000 4.110 24 A CA 2.454 54.499 52.037 0.014 0.000 0.983 24 A CB -1.033 17.977 19.000 0.016 0.000 0.701 24 A HN 0.679 nan 8.150 nan 0.000 0.513 25 R N -0.327 120.183 120.500 0.017 0.000 2.472 25 R HA -0.078 4.262 4.340 0.000 0.000 0.221 25 R C 0.663 176.973 176.300 0.016 0.000 1.155 25 R CA 0.523 56.633 56.100 0.016 0.000 1.088 25 R CB -0.445 29.864 30.300 0.016 0.000 0.814 25 R HN 0.458 nan 8.270 nan 0.000 0.489 26 R N 2.242 122.754 120.500 0.019 0.000 2.649 26 R HA 0.078 4.418 4.340 0.000 0.000 0.270 26 R C 0.557 176.868 176.300 0.019 0.000 1.105 26 R CA -0.134 55.979 56.100 0.022 0.000 1.193 26 R CB 0.389 30.709 30.300 0.033 0.000 1.120 26 R HN 0.103 nan 8.270 nan 0.000 0.561 27 K N 0.949 121.359 120.400 0.017 0.000 2.118 27 K HA 0.141 4.461 4.320 0.000 0.000 0.264 27 K C 0.842 177.451 176.600 0.015 0.000 1.000 27 K CA -0.473 55.821 56.287 0.012 0.000 0.929 27 K CB 1.405 33.910 32.500 0.008 0.000 1.021 27 K HN 0.504 nan 8.250 nan 0.000 0.463 28 R N 1.298 121.802 120.500 0.007 0.000 2.196 28 R HA -0.226 4.114 4.340 0.000 0.000 0.234 28 R C 0.446 176.749 176.300 0.004 0.000 1.113 28 R CA 2.658 58.759 56.100 0.003 0.000 0.899 28 R CB -0.329 29.961 30.300 -0.017 0.000 0.863 28 R HN 0.782 nan 8.270 nan 0.000 0.430 29 D N 0.221 120.608 120.400 -0.023 0.000 2.504 29 D HA 0.117 4.757 4.640 0.000 0.000 0.243 29 D C 0.236 176.586 176.300 0.083 0.000 1.203 29 D CA 0.626 54.628 54.000 0.003 0.000 0.847 29 D CB 0.163 40.923 40.800 -0.067 0.000 0.973 29 D HN 0.439 nan 8.370 nan 0.000 0.490 30 G N 0.309 109.142 108.800 0.055 0.000 2.502 30 G HA2 0.181 4.141 3.960 0.000 0.000 0.305 30 G HA3 0.181 4.141 3.960 0.000 0.000 0.305 30 G C 0.161 175.060 174.900 -0.002 0.000 1.190 30 G CA -0.655 44.461 45.100 0.026 0.000 0.933 30 G HN 0.011 nan 8.290 nan 0.000 0.503 31 K N -0.557 119.803 120.400 -0.068 0.000 2.606 31 K HA -0.035 4.285 4.320 0.000 0.000 0.279 31 K C -0.352 176.218 176.600 -0.050 0.000 0.961 31 K CA 0.831 57.020 56.287 -0.163 0.000 1.002 31 K CB 0.051 32.491 32.500 -0.100 0.000 0.871 31 K HN 0.642 nan 8.250 nan 0.000 0.508 32 Y N -0.392 119.910 120.300 0.004 0.000 3.175 32 Y HA 0.384 4.934 4.550 0.000 0.000 0.294 32 Y C 0.771 176.636 175.900 -0.057 0.000 1.750 32 Y CA -1.320 56.761 58.100 -0.031 0.000 1.054 32 Y CB 0.415 38.858 38.460 -0.028 0.000 1.465 32 Y HN 0.188 nan 8.280 nan 0.000 0.535 33 I N -0.436 120.263 120.570 0.214 0.000 4.032 33 I HA 0.253 4.424 4.170 0.000 0.000 0.313 33 I C -0.225 175.898 176.117 0.010 0.000 1.272 33 I CA 0.654 61.973 61.300 0.031 0.000 1.307 33 I CB 0.050 37.902 38.000 -0.247 0.000 1.155 33 I HN 0.834 nan 8.210 nan 0.000 0.431 34 E N 2.170 122.231 120.200 -0.230 0.000 3.664 34 E HA 0.054 4.404 4.350 0.000 0.000 0.378 34 E C -0.930 175.294 176.600 -0.625 0.000 1.032 34 E CA -0.427 55.795 56.400 -0.296 0.000 0.817 34 E CB 1.398 31.051 29.700 -0.079 0.000 1.281 34 E HN 0.145 nan 8.360 nan 0.000 0.488 35 K N 5.435 125.412 120.400 -0.705 0.000 2.401 35 K HA 0.181 4.501 4.320 0.000 0.000 0.278 35 K C 0.825 177.314 176.600 -0.185 0.000 1.018 35 K CA 0.370 56.362 56.287 -0.491 0.000 0.981 35 K CB 0.456 32.862 32.500 -0.157 0.000 0.933 35 K HN 0.615 nan 8.250 nan 0.000 0.477 36 I N -0.266 120.239 120.570 -0.109 0.000 4.624 36 I HA 0.399 4.569 4.170 0.000 0.000 0.327 36 I C 0.439 176.572 176.117 0.026 0.000 1.295 36 I CA -0.419 60.869 61.300 -0.020 0.000 1.267 36 I CB 1.097 39.092 38.000 -0.008 0.000 1.249 36 I HN 0.560 nan 8.210 nan 0.000 0.440 37 G N 1.041 109.869 108.800 0.046 0.000 2.690 37 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 37 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 37 G C -2.128 172.887 174.900 0.192 0.000 1.403 37 G CA -0.557 44.582 45.100 0.065 0.000 0.864 37 G HN 0.293 nan 8.290 nan 0.000 0.480 38 Y N -0.612 119.773 120.300 0.142 0.000 2.406 38 Y HA 0.798 5.348 4.550 0.000 0.000 0.340 38 Y C -2.028 174.055 175.900 0.306 0.000 0.975 38 Y CA -2.417 55.809 58.100 0.210 0.000 1.056 38 Y CB 1.892 40.453 38.460 0.167 0.000 1.210 38 Y HN 0.623 nan 8.280 nan 0.000 0.448 39 Y N 4.138 124.655 120.300 0.361 0.000 2.338 39 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 39 Y C -1.637 174.471 175.900 0.347 0.000 0.968 39 Y CA -1.552 56.723 58.100 0.293 0.000 1.123 39 Y CB 1.527 40.096 38.460 0.180 0.000 1.165 39 Y HN 0.855 nan 8.280 nan 0.000 0.452 40 D N 8.573 128.764 120.400 -0.349 0.000 2.441 40 D HA 0.326 4.966 4.640 0.000 0.000 0.231 40 D C -2.388 173.363 176.300 -0.915 0.000 1.073 40 D CA -2.613 51.072 54.000 -0.524 0.000 0.850 40 D CB 2.036 42.781 40.800 -0.092 0.000 1.062 40 D HN 0.369 nan 8.370 nan 0.000 0.524 41 P HA 0.073 nan 4.420 nan 0.000 0.263 41 P C 0.202 177.283 177.300 -0.364 0.000 1.386 41 P CA 0.127 62.854 63.100 -0.623 0.000 0.797 41 P CB 0.129 31.704 31.700 -0.209 0.000 1.381 42 R N -0.263 120.014 120.500 -0.372 0.000 2.549 42 R HA 0.154 4.494 4.340 0.000 0.000 0.361 42 R C 0.148 176.307 176.300 -0.235 0.000 0.969 42 R CA -0.445 55.508 56.100 -0.245 0.000 1.158 42 R CB 0.227 30.443 30.300 -0.140 0.000 1.456 42 R HN -0.144 nan 8.270 nan 0.000 0.540 43 K N 0.659 120.837 120.400 -0.371 0.000 2.975 43 K HA -0.159 4.161 4.320 0.000 0.000 0.257 43 K C 0.229 176.864 176.600 0.058 0.000 1.005 43 K CA 1.494 57.614 56.287 -0.278 0.000 0.738 43 K CB -2.164 30.054 32.500 -0.470 0.000 1.236 43 K HN 0.399 nan 8.250 nan 0.000 0.483 44 T N -2.082 112.523 114.554 0.086 0.000 3.535 44 T HA 0.284 4.635 4.350 0.000 0.000 0.238 44 T C 0.170 174.968 174.700 0.162 0.000 0.909 44 T CA 0.260 62.427 62.100 0.111 0.000 0.928 44 T CB 0.176 69.111 68.868 0.111 0.000 1.134 44 T HN 0.415 nan 8.240 nan 0.000 0.627 45 T N 0.913 115.599 114.554 0.219 0.000 3.209 45 T HA 0.136 4.486 4.350 0.000 0.000 0.399 45 T C -2.779 172.104 174.700 0.305 0.000 1.719 45 T CA -0.623 61.605 62.100 0.212 0.000 1.039 45 T CB 0.849 69.828 68.868 0.186 0.000 1.742 45 T HN -0.056 nan 8.240 nan 0.000 0.485 46 P HA 0.132 nan 4.420 nan 0.000 0.234 46 P C 0.334 177.581 177.300 -0.088 0.000 1.167 46 P CA 0.666 63.834 63.100 0.112 0.000 0.763 46 P CB 0.112 31.846 31.700 0.057 0.000 0.835 47 D N 0.377 120.808 120.400 0.052 0.000 2.870 47 D HA 0.016 4.656 4.640 0.000 0.000 0.241 47 D C 0.886 177.302 176.300 0.195 0.000 1.234 47 D CA -0.198 53.842 54.000 0.067 0.000 0.844 47 D CB -0.396 40.517 40.800 0.187 0.000 1.051 47 D HN 0.478 nan 8.370 nan 0.000 0.469 48 W N 0.271 121.650 121.300 0.131 0.000 3.388 48 W HA 0.309 4.969 4.660 0.000 0.000 0.324 48 W C -0.481 176.080 176.519 0.069 0.000 1.250 48 W CA -0.417 56.998 57.345 0.117 0.000 1.809 48 W CB 0.234 29.722 29.460 0.047 0.000 1.083 48 W HN -0.093 nan 8.180 nan 0.000 0.685 49 L N 2.192 123.206 121.223 -0.347 0.000 2.969 49 L HA 0.357 4.697 4.340 0.000 0.000 0.250 49 L C -1.242 175.314 176.870 -0.523 0.000 0.953 49 L CA -0.751 53.860 54.840 -0.382 0.000 1.066 49 L CB 0.853 42.708 42.059 -0.339 0.000 1.497 49 L HN -0.089 nan 8.230 nan 0.000 0.512 50 K N 3.699 123.687 120.400 -0.687 0.000 2.318 50 K HA 0.894 5.214 4.320 0.000 0.000 0.249 50 K C -1.965 174.464 176.600 -0.285 0.000 0.942 50 K CA -0.543 55.479 56.287 -0.442 0.000 0.808 50 K CB 2.479 34.756 32.500 -0.371 0.000 1.189 50 K HN 0.332 nan 8.250 nan 0.000 0.428 51 V N 3.008 122.832 119.914 -0.149 0.000 2.711 51 V HA 0.109 4.230 4.120 0.000 0.000 0.304 51 V C -0.946 175.123 176.094 -0.041 0.000 1.097 51 V CA -1.094 61.157 62.300 -0.082 0.000 0.906 51 V CB 1.803 33.577 31.823 -0.082 0.000 1.015 51 V HN 0.815 nan 8.190 nan 0.000 0.427 52 D N 3.900 124.295 120.400 -0.008 0.000 2.367 52 D HA 0.130 4.770 4.640 0.000 0.000 0.255 52 D C 0.956 177.256 176.300 0.000 0.000 1.300 52 D CA 0.221 54.224 54.000 0.005 0.000 0.959 52 D CB 1.541 42.357 40.800 0.027 0.000 1.064 52 D HN 0.282 nan 8.370 nan 0.000 0.509 53 V N 4.349 124.252 119.914 -0.017 0.000 2.379 53 V HA -0.167 3.953 4.120 0.000 0.000 0.245 53 V C 2.326 178.411 176.094 -0.016 0.000 1.044 53 V CA 1.042 63.325 62.300 -0.027 0.000 1.036 53 V CB -0.448 31.350 31.823 -0.041 0.000 0.664 53 V HN 0.534 nan 8.190 nan 0.000 0.453 54 E N 0.387 120.580 120.200 -0.011 0.000 2.147 54 E HA -0.269 4.081 4.350 0.000 0.000 0.199 54 E C 2.421 179.025 176.600 0.006 0.000 1.005 54 E CA 1.279 57.674 56.400 -0.009 0.000 0.810 54 E CB -0.240 29.454 29.700 -0.011 0.000 0.736 54 E HN 0.467 nan 8.360 nan 0.000 0.460 55 R N 0.384 120.900 120.500 0.026 0.000 2.052 55 R HA 0.034 4.374 4.340 0.000 0.000 0.226 55 R C 2.440 178.826 176.300 0.143 0.000 1.145 55 R CA 1.105 57.250 56.100 0.075 0.000 0.952 55 R CB -1.385 28.983 30.300 0.113 0.000 0.847 55 R HN 0.188 nan 8.270 nan 0.000 0.431 56 A N 2.542 125.427 122.820 0.109 0.000 1.935 56 A HA -0.317 4.003 4.320 0.000 0.000 0.224 56 A C 2.240 179.865 177.584 0.068 0.000 1.324 56 A CA 2.472 54.562 52.037 0.087 0.000 0.686 56 A CB -0.634 18.348 19.000 -0.031 0.000 0.837 56 A HN 0.303 nan 8.150 nan 0.000 0.481 57 R N -2.166 118.329 120.500 -0.008 0.000 2.094 57 R HA -0.223 4.117 4.340 0.000 0.000 0.239 57 R C 2.169 178.455 176.300 -0.022 0.000 1.137 57 R CA 1.886 57.956 56.100 -0.049 0.000 0.943 57 R CB -1.165 29.101 30.300 -0.057 0.000 0.850 57 R HN 0.758 nan 8.270 nan 0.000 0.433 58 Y N 0.721 120.937 120.300 -0.139 0.000 2.040 58 Y HA -0.314 4.236 4.550 0.000 0.000 0.275 58 Y C 2.050 177.786 175.900 -0.274 0.000 1.171 58 Y CA 1.716 59.659 58.100 -0.262 0.000 1.123 58 Y CB -0.865 37.340 38.460 -0.424 0.000 0.963 58 Y HN 0.077 nan 8.280 nan 0.000 0.493 59 W N 0.241 121.684 121.300 0.238 0.000 2.421 59 W HA -0.116 4.544 4.660 0.000 0.000 0.270 59 W C 2.155 178.642 176.519 -0.054 0.000 1.233 59 W CA 1.024 58.429 57.345 0.100 0.000 1.226 59 W CB -0.291 29.264 29.460 0.157 0.000 1.121 59 W HN 0.137 nan 8.180 nan 0.000 0.579 60 L N -0.208 121.068 121.223 0.088 0.000 2.095 60 L HA -0.160 4.180 4.340 0.000 0.000 0.204 60 L C 2.716 179.560 176.870 -0.044 0.000 1.080 60 L CA 1.437 56.290 54.840 0.022 0.000 0.759 60 L CB -1.285 40.744 42.059 -0.049 0.000 0.914 60 L HN -0.062 nan 8.230 nan 0.000 0.439 61 S N 0.462 116.081 115.700 -0.136 0.000 2.370 61 S HA -0.132 4.338 4.470 0.000 0.000 0.226 61 S C 1.477 175.953 174.600 -0.207 0.000 1.033 61 S CA 1.183 59.277 58.200 -0.177 0.000 1.011 61 S CB -1.097 61.958 63.200 -0.241 0.000 0.852 61 S HN 0.292 nan 8.310 nan 0.000 0.457 62 V N -0.251 119.471 119.914 -0.320 0.000 3.350 62 V HA 0.616 4.736 4.120 0.000 0.000 0.354 62 V C 0.936 176.990 176.094 -0.068 0.000 1.257 62 V CA -0.638 61.515 62.300 -0.246 0.000 1.323 62 V CB -1.603 29.977 31.823 -0.406 0.000 1.201 62 V HN 0.755 nan 8.190 nan 0.000 0.447 63 G N 0.373 109.153 108.800 -0.033 0.000 2.675 63 G HA2 0.256 4.216 3.960 0.000 0.000 0.196 63 G HA3 0.256 4.216 3.960 0.000 0.000 0.196 63 G C -0.062 174.883 174.900 0.075 0.000 0.679 63 G CA 0.074 45.189 45.100 0.025 0.000 0.886 63 G HN 2.078 nan 8.290 nan 0.000 0.320 64 A N 3.777 126.650 122.820 0.088 0.000 3.158 64 A HA 0.599 4.920 4.320 0.000 0.000 0.302 64 A C 0.217 177.853 177.584 0.085 0.000 1.162 64 A CA -0.418 51.681 52.037 0.105 0.000 0.824 64 A CB 0.643 19.743 19.000 0.167 0.000 1.322 64 A HN 0.829 nan 8.150 nan 0.000 0.510 65 Q N 1.311 121.152 119.800 0.069 0.000 2.264 65 Q HA 0.168 4.508 4.340 0.000 0.000 0.296 65 Q C -2.407 173.628 176.000 0.060 0.000 1.103 65 Q CA -0.709 55.134 55.803 0.068 0.000 0.967 65 Q CB -0.052 28.715 28.738 0.047 0.000 1.090 65 Q HN 0.439 nan 8.270 nan 0.000 0.379 66 P HA 0.210 nan 4.420 nan 0.000 0.312 66 P C -0.392 176.928 177.300 0.034 0.000 1.308 66 P CA -0.434 62.697 63.100 0.052 0.000 0.743 66 P CB 0.547 32.292 31.700 0.075 0.000 1.364 67 T N -0.387 114.176 114.554 0.014 0.000 2.922 67 T HA 0.136 4.486 4.350 0.000 0.000 0.285 67 T C 0.774 175.470 174.700 -0.007 0.000 1.005 67 T CA -0.263 61.835 62.100 -0.003 0.000 1.061 67 T CB 0.379 69.235 68.868 -0.021 0.000 1.007 67 T HN 0.281 nan 8.240 nan 0.000 0.502 68 D N 1.581 121.972 120.400 -0.015 0.000 2.212 68 D HA -0.169 4.471 4.640 0.000 0.000 0.197 68 D C 2.345 178.623 176.300 -0.037 0.000 1.004 68 D CA 2.129 56.115 54.000 -0.023 0.000 0.864 68 D CB -0.720 40.063 40.800 -0.029 0.000 1.027 68 D HN 0.733 nan 8.370 nan 0.000 0.455 69 T N -0.302 114.218 114.554 -0.057 0.000 2.896 69 T HA -0.138 4.212 4.350 0.000 0.000 0.270 69 T C 1.526 176.158 174.700 -0.114 0.000 1.104 69 T CA 1.833 63.879 62.100 -0.089 0.000 1.115 69 T CB -0.239 68.565 68.868 -0.106 0.000 0.843 69 T HN 0.194 nan 8.240 nan 0.000 0.523 70 A N 2.667 125.439 122.820 -0.079 0.000 1.839 70 A HA 0.047 4.367 4.320 0.000 0.000 0.213 70 A C 2.335 179.894 177.584 -0.042 0.000 1.274 70 A CA 1.767 53.759 52.037 -0.075 0.000 0.608 70 A CB -1.174 17.807 19.000 -0.032 0.000 0.920 70 A HN 0.642 nan 8.150 nan 0.000 0.465 71 R N 0.208 120.729 120.500 0.035 0.000 2.234 71 R HA -0.324 4.016 4.340 0.000 0.000 0.262 71 R C 2.227 178.588 176.300 0.102 0.000 1.150 71 R CA 2.515 58.700 56.100 0.143 0.000 0.981 71 R CB -0.738 29.707 30.300 0.242 0.000 0.899 71 R HN 0.613 nan 8.270 nan 0.000 0.458 72 R N 1.026 121.536 120.500 0.017 0.000 2.113 72 R HA -0.177 4.163 4.340 0.000 0.000 0.244 72 R C 2.338 178.626 176.300 -0.020 0.000 1.142 72 R CA 2.334 58.428 56.100 -0.010 0.000 0.953 72 R CB -0.507 29.760 30.300 -0.056 0.000 0.860 72 R HN 0.490 nan 8.270 nan 0.000 0.438 73 L N 0.584 121.756 121.223 -0.086 0.000 2.275 73 L HA -0.097 4.243 4.340 0.000 0.000 0.215 73 L C 2.262 179.099 176.870 -0.054 0.000 1.119 73 L CA 0.700 55.468 54.840 -0.121 0.000 0.790 73 L CB -0.273 41.621 42.059 -0.275 0.000 0.919 73 L HN 0.270 nan 8.230 nan 0.000 0.443 74 L N -0.704 120.511 121.223 -0.013 0.000 2.477 74 L HA 0.018 4.359 4.340 0.000 0.000 0.220 74 L C 2.627 179.525 176.870 0.047 0.000 1.106 74 L CA 0.266 55.097 54.840 -0.015 0.000 0.851 74 L CB -0.224 41.803 42.059 -0.052 0.000 0.994 74 L HN 0.238 nan 8.230 nan 0.000 0.462 75 R N 0.640 121.212 120.500 0.120 0.000 2.057 75 R HA -0.140 4.200 4.340 0.000 0.000 0.229 75 R C 2.071 178.419 176.300 0.080 0.000 1.136 75 R CA 1.170 57.370 56.100 0.167 0.000 0.952 75 R CB -0.038 30.341 30.300 0.132 0.000 0.848 75 R HN 0.220 nan 8.270 nan 0.000 0.430 76 Q N -0.699 119.130 119.800 0.049 0.000 2.491 76 Q HA 0.019 4.359 4.340 0.000 0.000 0.214 76 Q C 0.285 176.291 176.000 0.011 0.000 0.970 76 Q CA 0.629 56.458 55.803 0.042 0.000 0.960 76 Q CB 0.447 29.228 28.738 0.072 0.000 0.996 76 Q HN 0.482 nan 8.270 nan 0.000 0.524 77 A N -1.048 121.771 122.820 -0.001 0.000 2.456 77 A HA 0.378 4.698 4.320 0.000 0.000 0.237 77 A C 0.862 178.433 177.584 -0.022 0.000 1.217 77 A CA 0.395 52.410 52.037 -0.037 0.000 0.962 77 A CB 0.418 19.383 19.000 -0.058 0.000 1.079 77 A HN 0.322 nan 8.150 nan 0.000 0.536 78 G N -0.113 108.695 108.800 0.014 0.000 2.331 78 G HA2 -0.113 3.847 3.960 0.000 0.000 0.254 78 G HA3 -0.113 3.847 3.960 0.000 0.000 0.254 78 G C 0.421 175.315 174.900 -0.011 0.000 0.879 78 G CA 0.361 45.479 45.100 0.030 0.000 1.287 78 G HN 0.821 nan 8.290 nan 0.000 0.383 79 V N 1.136 121.018 119.914 -0.052 0.000 3.523 79 V HA 0.231 4.352 4.120 0.000 0.000 0.255 79 V C 1.746 177.715 176.094 -0.208 0.000 1.226 79 V CA 0.901 63.093 62.300 -0.180 0.000 1.092 79 V CB -0.080 31.547 31.823 -0.328 0.000 0.817 79 V HN 0.535 nan 8.190 nan 0.000 0.458 80 F N 0.826 120.772 119.950 -0.007 0.000 2.663 80 F HA 0.336 4.863 4.527 0.000 0.000 0.299 80 F C 1.180 176.976 175.800 -0.008 0.000 1.143 80 F CA 0.086 58.082 58.000 -0.007 0.000 1.387 80 F CB 0.136 39.131 39.000 -0.009 0.000 1.019 80 F HN -0.058 nan 8.300 nan 0.000 0.523 81 R N 1.242 121.812 120.500 0.117 0.000 2.460 81 R HA 0.145 4.485 4.340 0.000 0.000 0.303 81 R C 1.066 177.393 176.300 0.045 0.000 0.968 81 R CA -0.317 55.828 56.100 0.074 0.000 0.889 81 R CB 0.982 31.311 30.300 0.049 0.000 1.123 81 R HN 0.118 nan 8.270 nan 0.000 0.455 82 Q N 2.608 122.433 119.800 0.040 0.000 2.394 82 Q HA 0.049 4.389 4.340 0.000 0.000 0.218 82 Q C 0.058 176.067 176.000 0.015 0.000 0.907 82 Q CA 0.548 56.366 55.803 0.026 0.000 0.919 82 Q CB 0.400 29.155 28.738 0.029 0.000 1.051 82 Q HN 0.735 nan 8.270 nan 0.000 0.538 83 E N 0.293 120.503 120.200 0.015 0.000 4.458 83 E HA -0.233 4.117 4.350 0.000 0.000 0.172 83 E C 0.263 176.868 176.600 0.008 0.000 1.192 83 E CA 2.135 58.541 56.400 0.010 0.000 2.456 83 E CB -1.714 27.989 29.700 0.006 0.000 1.755 83 E HN 0.652 nan 8.360 nan 0.000 0.473 84 A N 0.000 122.825 122.820 0.008 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486