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 2wh1_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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 V N 3.136 123.075 119.914 0.041 0.000 2.540 2 V HA 0.269 4.389 4.120 0.000 0.000 0.297 2 V C 0.088 176.185 176.094 0.006 0.000 1.024 2 V CA 0.827 63.135 62.300 0.013 0.000 1.105 2 V CB 0.088 31.932 31.823 0.036 0.000 0.938 2 V HN 0.897 nan 8.190 nan 0.000 0.482 3 K N 5.981 126.364 120.400 -0.029 0.000 2.354 3 K HA 0.714 5.034 4.320 0.000 0.000 0.238 3 K C -1.042 175.522 176.600 -0.060 0.000 1.068 3 K CA -0.946 55.329 56.287 -0.020 0.000 0.925 3 K CB 1.857 34.353 32.500 -0.006 0.000 1.286 3 K HN 0.627 nan 8.250 nan 0.000 0.500 4 I N 1.862 122.412 120.570 -0.033 0.000 2.512 4 I HA 0.391 4.561 4.170 0.000 0.000 0.287 4 I C -0.468 175.635 176.117 -0.023 0.000 1.069 4 I CA -0.664 60.607 61.300 -0.048 0.000 1.056 4 I CB 1.733 39.718 38.000 -0.025 0.000 1.229 4 I HN 0.674 nan 8.210 nan 0.000 0.429 5 R N 4.390 124.878 120.500 -0.019 0.000 3.014 5 R HA 0.748 5.088 4.340 0.000 0.000 0.262 5 R C -2.010 174.323 176.300 0.055 0.000 1.066 5 R CA -1.100 55.007 56.100 0.011 0.000 0.939 5 R CB 0.941 31.257 30.300 0.027 0.000 1.372 5 R HN 0.182 nan 8.270 nan 0.000 0.431 6 L N 0.456 121.746 121.223 0.112 0.000 2.331 6 L HA 0.811 5.151 4.340 0.000 0.000 0.275 6 L C -0.585 176.450 176.870 0.275 0.000 1.022 6 L CA -0.591 54.403 54.840 0.257 0.000 0.812 6 L CB 1.869 44.149 42.059 0.369 0.000 1.257 6 L HN 0.867 nan 8.230 nan 0.000 0.435 7 A N 2.419 125.407 122.820 0.280 0.000 2.457 7 A HA 0.574 4.894 4.320 0.000 0.000 0.283 7 A C -0.166 177.378 177.584 -0.066 0.000 1.166 7 A CA -0.696 51.398 52.037 0.095 0.000 0.740 7 A CB 0.657 19.759 19.000 0.170 0.000 1.181 7 A HN 0.695 nan 8.150 nan 0.000 0.446 8 R N 1.479 121.709 120.500 -0.451 0.000 2.758 8 R HA 0.347 4.687 4.340 0.000 0.000 0.263 8 R C -0.895 175.133 176.300 -0.453 0.000 1.010 8 R CA 1.126 56.873 56.100 -0.588 0.000 1.114 8 R CB 0.182 30.116 30.300 -0.610 0.000 0.985 8 R HN 0.608 nan 8.270 nan 0.000 0.439 9 F N 0.010 119.879 119.950 -0.135 0.000 3.862 9 F HA 0.378 4.905 4.527 0.000 0.000 0.302 9 F C 1.363 177.141 175.800 -0.036 0.000 1.389 9 F CA 0.278 58.248 58.000 -0.051 0.000 0.949 9 F CB -0.270 38.732 39.000 0.003 0.000 1.767 9 F HN 0.785 nan 8.300 nan 0.000 0.469 10 G N 0.770 109.688 108.800 0.196 0.000 2.634 10 G HA2 -0.192 3.768 3.960 0.000 0.000 0.309 10 G HA3 -0.192 3.768 3.960 0.000 0.000 0.309 10 G C 0.019 174.923 174.900 0.007 0.000 1.265 10 G CA 0.405 45.493 45.100 -0.021 0.000 0.998 10 G HN 0.802 nan 8.290 nan 0.000 0.551 11 S N -1.083 114.633 115.700 0.028 0.000 3.132 11 S HA 0.590 5.060 4.470 0.000 0.000 0.322 11 S C -0.221 174.387 174.600 0.012 0.000 1.124 11 S CA -0.027 58.181 58.200 0.012 0.000 0.906 11 S CB 1.453 64.663 63.200 0.016 0.000 1.349 11 S HN 0.842 nan 8.310 nan 0.000 0.686 12 K N 1.077 121.476 120.400 -0.002 0.000 2.297 12 K HA 0.197 4.517 4.320 0.000 0.000 0.286 12 K C -0.689 175.931 176.600 0.034 0.000 1.053 12 K CA 0.058 56.305 56.287 -0.066 0.000 0.940 12 K CB -0.049 32.406 32.500 -0.075 0.000 1.019 12 K HN 0.694 nan 8.250 nan 0.000 0.475 13 H N 1.192 120.297 119.070 0.058 0.000 2.992 13 H HA -0.188 4.368 4.556 0.000 0.000 0.266 13 H C -0.807 174.576 175.328 0.091 0.000 1.200 13 H CA 1.193 57.282 56.048 0.068 0.000 1.135 13 H CB -1.286 28.505 29.762 0.049 0.000 1.282 13 H HN 0.754 nan 8.280 nan 0.000 0.351 14 N N -0.084 118.737 118.700 0.202 0.000 2.628 14 N HA 0.198 4.938 4.740 0.000 0.000 0.299 14 N C -2.925 172.791 175.510 0.342 0.000 1.834 14 N CA -1.091 52.105 53.050 0.243 0.000 0.871 14 N CB 0.781 39.386 38.487 0.196 0.000 1.377 14 N HN -0.037 nan 8.380 nan 0.000 0.493 15 P HA -0.015 nan 4.420 nan 0.000 0.261 15 P C -1.033 176.482 177.300 0.358 0.000 1.173 15 P CA 0.826 64.112 63.100 0.310 0.000 0.760 15 P CB 0.290 32.251 31.700 0.435 0.000 0.783 16 H N 1.788 120.992 119.070 0.225 0.000 3.021 16 H HA 0.304 4.860 4.556 0.000 0.000 0.293 16 H C -0.368 175.166 175.328 0.343 0.000 1.244 16 H CA -0.281 55.928 56.048 0.270 0.000 1.596 16 H CB -0.148 29.710 29.762 0.160 0.000 1.720 16 H HN 0.306 nan 8.280 nan 0.000 0.537 17 Y N 1.159 121.678 120.300 0.366 0.000 2.230 17 Y HA 0.401 4.951 4.550 0.000 0.000 0.354 17 Y C 0.866 176.998 175.900 0.386 0.000 1.343 17 Y CA -0.465 57.877 58.100 0.404 0.000 1.693 17 Y CB 0.727 39.414 38.460 0.379 0.000 1.553 17 Y HN 0.376 nan 8.280 nan 0.000 0.599 18 R N 1.329 122.131 120.500 0.503 0.000 2.772 18 R HA 0.288 4.628 4.340 0.000 0.000 0.288 18 R C -1.906 174.527 176.300 0.222 0.000 1.365 18 R CA -0.459 55.835 56.100 0.323 0.000 1.023 18 R CB 0.257 30.711 30.300 0.257 0.000 1.261 18 R HN 0.498 nan 8.270 nan 0.000 0.422 19 I N 3.879 124.523 120.570 0.123 0.000 2.710 19 I HA 0.148 4.318 4.170 0.000 0.000 0.286 19 I C 0.524 176.604 176.117 -0.062 0.000 1.181 19 I CA 0.309 61.620 61.300 0.019 0.000 1.430 19 I CB 0.788 38.761 38.000 -0.045 0.000 1.367 19 I HN 0.400 nan 8.210 nan 0.000 0.577 20 V N 6.551 126.413 119.914 -0.087 0.000 3.264 20 V HA 0.362 4.482 4.120 0.000 0.000 0.294 20 V C -1.335 174.639 176.094 -0.200 0.000 1.429 20 V CA -0.820 61.352 62.300 -0.214 0.000 1.053 20 V CB 2.637 34.270 31.823 -0.317 0.000 1.128 20 V HN 0.464 nan 8.190 nan 0.000 0.452 21 V N 4.218 123.930 119.914 -0.336 0.000 2.288 21 V HA 0.748 4.868 4.120 0.000 0.000 0.266 21 V C -0.021 175.877 176.094 -0.327 0.000 1.048 21 V CA 1.004 63.050 62.300 -0.424 0.000 0.842 21 V CB 0.701 31.975 31.823 -0.916 0.000 1.064 21 V HN 1.184 nan 8.190 nan 0.000 0.472 22 T N 3.617 118.074 114.554 -0.162 0.000 2.940 22 T HA 0.356 4.706 4.350 0.000 0.000 0.288 22 T C -0.683 173.972 174.700 -0.075 0.000 1.045 22 T CA -0.641 61.412 62.100 -0.079 0.000 1.018 22 T CB 1.735 70.611 68.868 0.015 0.000 1.151 22 T HN 0.772 nan 8.240 nan 0.000 0.529 23 D N 1.744 122.117 120.400 -0.044 0.000 2.380 23 D HA 0.361 5.001 4.640 0.000 0.000 0.230 23 D C 1.484 177.778 176.300 -0.010 0.000 1.154 23 D CA 0.254 54.240 54.000 -0.025 0.000 0.859 23 D CB 1.230 42.023 40.800 -0.013 0.000 1.045 23 D HN 0.770 nan 8.370 nan 0.000 0.495 24 A N 6.085 128.902 122.820 -0.006 0.000 1.792 24 A HA -0.385 3.935 4.320 0.000 0.000 0.277 24 A C 2.059 179.643 177.584 0.000 0.000 2.778 24 A CA 2.317 54.354 52.037 0.001 0.000 0.839 24 A CB -0.757 18.247 19.000 0.006 0.000 0.828 24 A HN 0.811 nan 8.150 nan 0.000 0.533 25 R N -0.726 119.774 120.500 0.000 0.000 2.170 25 R HA -0.089 4.251 4.340 0.000 0.000 0.242 25 R C 1.417 177.714 176.300 -0.006 0.000 1.145 25 R CA 1.014 57.114 56.100 -0.001 0.000 0.984 25 R CB -0.340 29.960 30.300 -0.000 0.000 0.869 25 R HN 0.580 nan 8.270 nan 0.000 0.455 26 R N 1.757 122.253 120.500 -0.007 0.000 2.980 26 R HA -0.021 4.319 4.340 0.000 0.000 0.285 26 R C 0.372 176.662 176.300 -0.016 0.000 1.072 26 R CA 0.481 56.573 56.100 -0.013 0.000 1.203 26 R CB 0.207 30.499 30.300 -0.013 0.000 1.163 26 R HN 0.115 nan 8.270 nan 0.000 0.545 27 K N 0.914 121.298 120.400 -0.027 0.000 2.098 27 K HA 0.135 4.455 4.320 0.000 0.000 0.257 27 K C 0.836 177.416 176.600 -0.035 0.000 0.999 27 K CA -0.563 55.703 56.287 -0.035 0.000 0.924 27 K CB 1.085 33.555 32.500 -0.050 0.000 1.028 27 K HN 0.487 nan 8.250 nan 0.000 0.466 28 R N 0.609 121.085 120.500 -0.040 0.000 2.115 28 R HA -0.192 4.149 4.340 0.000 0.000 0.239 28 R C 0.180 176.443 176.300 -0.061 0.000 1.133 28 R CA 2.459 58.536 56.100 -0.038 0.000 0.935 28 R CB -0.067 30.201 30.300 -0.053 0.000 0.853 28 R HN 0.695 nan 8.270 nan 0.000 0.433 29 D N -0.491 119.835 120.400 -0.124 0.000 2.427 29 D HA 0.162 4.803 4.640 0.000 0.000 0.224 29 D C 0.525 176.729 176.300 -0.160 0.000 1.157 29 D CA 0.320 54.203 54.000 -0.195 0.000 0.828 29 D CB 0.512 41.108 40.800 -0.340 0.000 0.974 29 D HN 0.399 nan 8.370 nan 0.000 0.498 30 G N 0.696 109.431 108.800 -0.109 0.000 2.522 30 G HA2 -0.069 3.891 3.960 0.000 0.000 0.223 30 G HA3 -0.069 3.891 3.960 0.000 0.000 0.223 30 G C 0.118 174.912 174.900 -0.176 0.000 1.565 30 G CA -0.497 44.535 45.100 -0.114 0.000 1.053 30 G HN 0.154 nan 8.290 nan 0.000 0.547 31 K N 0.834 121.155 120.400 -0.133 0.000 2.244 31 K HA 0.281 4.601 4.320 0.000 0.000 0.263 31 K C -0.436 176.130 176.600 -0.057 0.000 1.103 31 K CA -0.491 55.698 56.287 -0.163 0.000 0.966 31 K CB -0.094 32.352 32.500 -0.090 0.000 1.429 31 K HN 0.535 nan 8.250 nan 0.000 0.434 32 Y N 1.849 122.138 120.300 -0.019 0.000 2.357 32 Y HA 0.139 4.689 4.550 0.000 0.000 0.340 32 Y C 0.973 176.823 175.900 -0.082 0.000 1.260 32 Y CA -1.486 56.581 58.100 -0.054 0.000 1.425 32 Y CB 0.476 38.915 38.460 -0.035 0.000 1.326 32 Y HN 0.235 nan 8.280 nan 0.000 0.580 33 I N 0.224 120.842 120.570 0.081 0.000 2.439 33 I HA -0.031 4.139 4.170 0.000 0.000 0.251 33 I C 0.609 176.688 176.117 -0.063 0.000 1.139 33 I CA 1.222 62.495 61.300 -0.045 0.000 1.438 33 I CB -0.901 36.943 38.000 -0.259 0.000 1.085 33 I HN 0.847 nan 8.210 nan 0.000 0.427 34 E N 1.347 121.419 120.200 -0.214 0.000 2.647 34 E HA 0.042 4.392 4.350 0.000 0.000 0.320 34 E C -0.921 175.405 176.600 -0.457 0.000 0.951 34 E CA -0.439 55.812 56.400 -0.248 0.000 0.809 34 E CB 1.567 31.195 29.700 -0.120 0.000 1.295 34 E HN 0.079 nan 8.360 nan 0.000 0.407 35 K N 6.515 126.572 120.400 -0.571 0.000 2.378 35 K HA 0.159 4.479 4.320 0.000 0.000 0.288 35 K C 1.127 177.575 176.600 -0.253 0.000 1.057 35 K CA -0.094 55.862 56.287 -0.551 0.000 0.971 35 K CB 0.271 32.483 32.500 -0.480 0.000 0.975 35 K HN 0.569 nan 8.250 nan 0.000 0.475 36 I N 1.329 121.776 120.570 -0.206 0.000 2.499 36 I HA 0.307 4.478 4.170 0.000 0.000 0.243 36 I C 0.932 176.977 176.117 -0.119 0.000 1.085 36 I CA -0.068 61.160 61.300 -0.119 0.000 1.422 36 I CB -0.082 37.865 38.000 -0.087 0.000 1.165 36 I HN 0.566 nan 8.210 nan 0.000 0.440 37 G N -0.575 108.146 108.800 -0.132 0.000 2.866 37 G HA2 0.579 4.539 3.960 0.000 0.000 0.289 37 G HA3 0.579 4.539 3.960 0.000 0.000 0.289 37 G C -1.441 173.408 174.900 -0.086 0.000 1.396 37 G CA -0.412 44.572 45.100 -0.194 0.000 0.848 37 G HN 0.384 nan 8.290 nan 0.000 0.515 38 Y N -2.015 118.287 120.300 0.003 0.000 2.914 38 Y HA 0.886 5.437 4.550 0.000 0.000 0.324 38 Y C -0.436 175.552 175.900 0.148 0.000 1.280 38 Y CA -1.931 56.207 58.100 0.063 0.000 1.133 38 Y CB 0.878 39.362 38.460 0.041 0.000 1.395 38 Y HN 0.802 nan 8.280 nan 0.000 0.645 39 Y N -0.739 119.790 120.300 0.382 0.000 2.963 39 Y HA 0.486 5.036 4.550 0.000 0.000 0.322 39 Y C -2.257 173.740 175.900 0.161 0.000 1.553 39 Y CA -1.117 57.083 58.100 0.166 0.000 1.098 39 Y CB 1.565 40.066 38.460 0.069 0.000 2.098 39 Y HN 0.779 nan 8.280 nan 0.000 0.413 40 D N 1.033 120.873 120.400 -0.933 0.000 2.590 40 D HA 0.148 4.788 4.640 0.000 0.000 0.121 40 D C -2.675 173.143 176.300 -0.803 0.000 0.991 40 D CA -0.440 53.182 54.000 -0.630 0.000 1.462 40 D CB 0.943 41.539 40.800 -0.339 0.000 2.533 40 D HN 0.283 nan 8.370 nan 0.000 0.758 41 P HA 0.010 nan 4.420 nan 0.000 0.237 41 P C 0.832 178.102 177.300 -0.050 0.000 1.178 41 P CA 0.236 63.209 63.100 -0.212 0.000 0.766 41 P CB 0.315 32.024 31.700 0.016 0.000 0.876 42 R N 0.241 120.695 120.500 -0.077 0.000 2.317 42 R HA 0.107 4.447 4.340 0.000 0.000 0.208 42 R C 0.560 176.833 176.300 -0.045 0.000 0.914 42 R CA -0.095 55.984 56.100 -0.036 0.000 1.060 42 R CB -0.222 30.066 30.300 -0.020 0.000 1.015 42 R HN -0.007 nan 8.270 nan 0.000 0.498 43 K N -0.183 120.209 120.400 -0.013 0.000 2.971 43 K HA -0.187 4.134 4.320 0.000 0.000 0.265 43 K C 0.985 177.564 176.600 -0.035 0.000 1.052 43 K CA 1.391 57.670 56.287 -0.015 0.000 0.780 43 K CB -2.097 30.224 32.500 -0.298 0.000 1.214 43 K HN 0.446 nan 8.250 nan 0.000 0.478 44 T N -3.755 110.791 114.554 -0.013 0.000 3.077 44 T HA -0.107 4.243 4.350 0.000 0.000 0.269 44 T C 0.843 175.560 174.700 0.027 0.000 1.146 44 T CA 1.208 63.311 62.100 0.004 0.000 1.091 44 T CB 0.027 68.913 68.868 0.031 0.000 0.892 44 T HN 0.348 nan 8.240 nan 0.000 0.533 45 T N 1.163 115.752 114.554 0.059 0.000 2.893 45 T HA 0.486 4.836 4.350 0.000 0.000 0.291 45 T C -2.158 172.621 174.700 0.132 0.000 1.028 45 T CA -2.012 60.139 62.100 0.086 0.000 0.995 45 T CB 2.197 71.120 68.868 0.092 0.000 1.051 45 T HN -0.196 nan 8.240 nan 0.000 0.470 46 P HA 0.072 nan 4.420 nan 0.000 0.226 46 P C 0.084 177.540 177.300 0.260 0.000 1.153 46 P CA 0.841 64.022 63.100 0.135 0.000 0.777 46 P CB 0.252 32.003 31.700 0.085 0.000 0.794 47 D N -0.077 120.473 120.400 0.250 0.000 2.587 47 D HA -0.002 4.638 4.640 0.000 0.000 0.233 47 D C 1.365 177.866 176.300 0.336 0.000 1.213 47 D CA -0.357 53.811 54.000 0.280 0.000 0.827 47 D CB -0.737 40.200 40.800 0.227 0.000 1.006 47 D HN 0.386 nan 8.370 nan 0.000 0.490 48 W N 1.250 122.599 121.300 0.082 0.000 2.547 48 W HA 0.013 4.673 4.660 0.000 0.000 0.262 48 W C -0.566 176.012 176.519 0.098 0.000 1.213 48 W CA 0.193 57.556 57.345 0.030 0.000 1.191 48 W CB -0.832 28.601 29.460 -0.044 0.000 1.142 48 W HN -0.012 nan 8.180 nan 0.000 0.611 49 L N 0.188 121.265 121.223 -0.242 0.000 2.724 49 L HA 0.595 4.935 4.340 0.000 0.000 0.258 49 L C -1.236 175.441 176.870 -0.321 0.000 0.967 49 L CA -1.048 53.583 54.840 -0.348 0.000 0.891 49 L CB 1.637 43.210 42.059 -0.810 0.000 1.456 49 L HN -0.163 nan 8.230 nan 0.000 0.416 50 K N 2.228 122.294 120.400 -0.556 0.000 2.587 50 K HA 0.835 5.155 4.320 0.000 0.000 0.276 50 K C -2.163 174.152 176.600 -0.475 0.000 0.956 50 K CA -0.287 55.625 56.287 -0.625 0.000 0.857 50 K CB 2.174 33.974 32.500 -1.167 0.000 1.431 50 K HN 0.537 nan 8.250 nan 0.000 0.420 51 V N 0.502 120.235 119.914 -0.301 0.000 3.130 51 V HA 0.449 4.569 4.120 0.000 0.000 0.308 51 V C -1.591 174.418 176.094 -0.142 0.000 1.413 51 V CA -0.821 61.359 62.300 -0.200 0.000 1.053 51 V CB 2.140 33.878 31.823 -0.141 0.000 1.075 51 V HN 0.845 nan 8.190 nan 0.000 0.465 52 D N -0.017 120.325 120.400 -0.095 0.000 2.472 52 D HA 0.324 4.964 4.640 0.000 0.000 0.248 52 D C 0.717 176.992 176.300 -0.042 0.000 1.271 52 D CA 0.173 54.135 54.000 -0.063 0.000 0.888 52 D CB 1.352 42.122 40.800 -0.051 0.000 1.337 52 D HN 0.411 nan 8.370 nan 0.000 0.526 53 V N 1.303 121.189 119.914 -0.047 0.000 2.317 53 V HA -0.266 3.854 4.120 0.000 0.000 0.251 53 V C 1.946 178.022 176.094 -0.030 0.000 1.065 53 V CA 1.433 63.704 62.300 -0.049 0.000 1.049 53 V CB -0.496 31.298 31.823 -0.048 0.000 0.651 53 V HN 0.359 nan 8.190 nan 0.000 0.450 54 E N 0.650 120.837 120.200 -0.020 0.000 2.086 54 E HA -0.240 4.111 4.350 0.000 0.000 0.205 54 E C 2.403 179.012 176.600 0.015 0.000 1.027 54 E CA 2.027 58.423 56.400 -0.008 0.000 0.830 54 E CB -0.397 29.298 29.700 -0.009 0.000 0.751 54 E HN 0.598 nan 8.360 nan 0.000 0.456 55 R N -0.076 120.439 120.500 0.026 0.000 2.075 55 R HA 0.178 4.519 4.340 0.000 0.000 0.220 55 R C 2.324 178.714 176.300 0.150 0.000 1.118 55 R CA 0.987 57.131 56.100 0.073 0.000 0.986 55 R CB -1.046 29.303 30.300 0.082 0.000 0.884 55 R HN 0.174 nan 8.270 nan 0.000 0.439 56 A N 1.557 124.432 122.820 0.092 0.000 1.948 56 A HA -0.222 4.099 4.320 0.000 0.000 0.220 56 A C 2.258 179.867 177.584 0.041 0.000 1.177 56 A CA 1.812 53.894 52.037 0.074 0.000 0.636 56 A CB -0.500 18.483 19.000 -0.027 0.000 0.815 56 A HN 0.254 nan 8.150 nan 0.000 0.449 57 R N -2.310 118.187 120.500 -0.005 0.000 2.115 57 R HA -0.131 4.209 4.340 0.000 0.000 0.226 57 R C 1.961 178.252 176.300 -0.015 0.000 1.100 57 R CA 1.407 57.475 56.100 -0.053 0.000 0.980 57 R CB -0.410 29.848 30.300 -0.070 0.000 0.875 57 R HN 0.622 nan 8.270 nan 0.000 0.445 58 Y N 0.091 120.311 120.300 -0.132 0.000 2.044 58 Y HA -0.267 4.283 4.550 0.000 0.000 0.264 58 Y C 1.565 177.328 175.900 -0.228 0.000 1.111 58 Y CA 1.945 59.891 58.100 -0.257 0.000 1.088 58 Y CB -1.092 37.099 38.460 -0.449 0.000 0.981 58 Y HN 0.055 nan 8.280 nan 0.000 0.478 59 W N 0.487 122.073 121.300 0.477 0.000 2.303 59 W HA -0.271 4.389 4.660 0.000 0.000 0.287 59 W C 2.368 178.940 176.519 0.089 0.000 1.213 59 W CA 1.351 58.864 57.345 0.280 0.000 1.203 59 W CB -0.654 28.877 29.460 0.117 0.000 1.136 59 W HN 0.185 nan 8.180 nan 0.000 0.547 60 L N 0.037 121.381 121.223 0.203 0.000 2.109 60 L HA -0.188 4.152 4.340 0.000 0.000 0.207 60 L C 2.768 179.646 176.870 0.012 0.000 1.086 60 L CA 1.495 56.380 54.840 0.074 0.000 0.760 60 L CB -1.127 40.913 42.059 -0.031 0.000 0.910 60 L HN 0.017 nan 8.230 nan 0.000 0.437 61 S N 0.122 115.789 115.700 -0.056 0.000 2.419 61 S HA -0.118 4.352 4.470 0.000 0.000 0.235 61 S C 1.288 175.823 174.600 -0.108 0.000 1.019 61 S CA 1.083 59.210 58.200 -0.122 0.000 0.982 61 S CB -0.798 62.261 63.200 -0.235 0.000 0.789 61 S HN 0.287 nan 8.310 nan 0.000 0.490 62 V N -0.930 118.942 119.914 -0.070 0.000 3.023 62 V HA 0.699 4.819 4.120 0.000 0.000 0.384 62 V C 0.852 176.984 176.094 0.063 0.000 1.289 62 V CA -0.669 61.619 62.300 -0.021 0.000 1.383 62 V CB -1.198 30.614 31.823 -0.017 0.000 1.388 62 V HN 0.667 nan 8.190 nan 0.000 0.551 63 G N 0.730 109.558 108.800 0.048 0.000 2.402 63 G HA2 0.162 4.122 3.960 0.000 0.000 0.206 63 G HA3 0.162 4.122 3.960 0.000 0.000 0.206 63 G C 0.464 175.422 174.900 0.097 0.000 0.637 63 G CA 0.262 45.399 45.100 0.062 0.000 0.974 63 G HN 1.739 nan 8.290 nan 0.000 0.308 64 A N 3.512 126.391 122.820 0.098 0.000 2.591 64 A HA 0.527 4.847 4.320 0.000 0.000 0.204 64 A C 1.217 178.846 177.584 0.075 0.000 1.410 64 A CA 1.158 53.259 52.037 0.106 0.000 1.065 64 A CB -0.049 19.052 19.000 0.168 0.000 1.362 64 A HN 2.222 nan 8.150 nan 0.000 0.566 65 Q N 1.253 121.097 119.800 0.073 0.000 3.173 65 Q HA -0.143 4.198 4.340 0.000 0.000 0.188 65 Q C -2.398 173.637 176.000 0.058 0.000 1.588 65 Q CA 0.825 56.672 55.803 0.073 0.000 0.517 65 Q CB -0.876 27.900 28.738 0.064 0.000 0.826 65 Q HN 0.463 nan 8.270 nan 0.000 0.407 66 P HA 0.120 nan 4.420 nan 0.000 0.279 66 P C -0.224 177.094 177.300 0.030 0.000 1.282 66 P CA -0.330 62.792 63.100 0.038 0.000 0.788 66 P CB 0.393 32.116 31.700 0.039 0.000 1.139 67 T N -0.361 114.201 114.554 0.013 0.000 2.716 67 T HA -0.028 4.322 4.350 0.000 0.000 0.335 67 T C 1.158 175.857 174.700 -0.001 0.000 1.081 67 T CA -0.159 61.943 62.100 0.004 0.000 1.073 67 T CB -0.162 68.703 68.868 -0.005 0.000 0.993 67 T HN 0.381 nan 8.240 nan 0.000 0.547 68 D N 0.733 121.127 120.400 -0.009 0.000 2.081 68 D HA -0.112 4.528 4.640 0.000 0.000 0.194 68 D C 2.240 178.518 176.300 -0.038 0.000 0.986 68 D CA 1.731 55.720 54.000 -0.019 0.000 0.837 68 D CB -0.780 40.008 40.800 -0.019 0.000 0.985 68 D HN 0.695 nan 8.370 nan 0.000 0.448 69 T N -0.029 114.494 114.554 -0.052 0.000 3.077 69 T HA -0.022 4.328 4.350 0.000 0.000 0.269 69 T C 1.504 176.126 174.700 -0.131 0.000 1.146 69 T CA 1.228 63.272 62.100 -0.092 0.000 1.091 69 T CB -0.097 68.709 68.868 -0.103 0.000 0.892 69 T HN 0.165 nan 8.240 nan 0.000 0.533 70 A N 2.436 125.207 122.820 -0.082 0.000 1.844 70 A HA 0.097 4.417 4.320 0.000 0.000 0.212 70 A C 2.327 179.889 177.584 -0.035 0.000 1.221 70 A CA 1.061 53.050 52.037 -0.080 0.000 0.607 70 A CB -0.560 18.420 19.000 -0.033 0.000 0.878 70 A HN 0.682 nan 8.150 nan 0.000 0.451 71 R N -0.257 120.261 120.500 0.030 0.000 2.200 71 R HA -0.107 4.233 4.340 0.000 0.000 0.234 71 R C 2.070 178.404 176.300 0.056 0.000 1.127 71 R CA 1.479 57.663 56.100 0.141 0.000 0.989 71 R CB -0.511 29.877 30.300 0.148 0.000 0.869 71 R HN 0.459 nan 8.270 nan 0.000 0.459 72 R N 1.256 121.734 120.500 -0.037 0.000 2.081 72 R HA -0.026 4.314 4.340 0.000 0.000 0.235 72 R C 2.008 178.277 176.300 -0.052 0.000 1.131 72 R CA 1.438 57.497 56.100 -0.068 0.000 0.960 72 R CB -0.178 30.074 30.300 -0.080 0.000 0.856 72 R HN 0.333 nan 8.270 nan 0.000 0.436 73 L N 0.891 122.061 121.223 -0.089 0.000 2.610 73 L HA -0.019 4.321 4.340 0.000 0.000 0.232 73 L C 1.812 178.662 176.870 -0.033 0.000 1.149 73 L CA 0.143 54.915 54.840 -0.112 0.000 0.872 73 L CB -0.013 41.897 42.059 -0.250 0.000 0.992 73 L HN 0.240 nan 8.230 nan 0.000 0.447 74 L N -1.084 120.188 121.223 0.082 0.000 2.354 74 L HA 0.017 4.357 4.340 0.000 0.000 0.212 74 L C 2.640 179.682 176.870 0.286 0.000 1.091 74 L CA 0.499 55.449 54.840 0.183 0.000 0.828 74 L CB -0.171 42.068 42.059 0.300 0.000 0.973 74 L HN 0.195 nan 8.230 nan 0.000 0.461 75 R N -0.074 120.573 120.500 0.246 0.000 2.100 75 R HA -0.100 4.240 4.340 0.000 0.000 0.220 75 R C 1.969 178.314 176.300 0.075 0.000 1.091 75 R CA 0.612 56.805 56.100 0.154 0.000 0.986 75 R CB 0.003 30.266 30.300 -0.061 0.000 0.888 75 R HN 0.281 nan 8.270 nan 0.000 0.444 76 Q N -0.133 119.690 119.800 0.037 0.000 2.541 76 Q HA -0.044 4.296 4.340 0.000 0.000 0.215 76 Q C 0.422 176.430 176.000 0.013 0.000 0.977 76 Q CA 0.872 56.693 55.803 0.029 0.000 0.934 76 Q CB 0.361 29.109 28.738 0.017 0.000 0.988 76 Q HN 0.284 nan 8.270 nan 0.000 0.521 77 A N -0.901 121.930 122.820 0.018 0.000 2.704 77 A HA 0.420 4.740 4.320 0.000 0.000 0.260 77 A C 0.534 178.136 177.584 0.030 0.000 1.144 77 A CA 0.139 52.174 52.037 -0.003 0.000 0.985 77 A CB 0.283 19.252 19.000 -0.052 0.000 1.256 77 A HN 0.339 nan 8.150 nan 0.000 0.598 78 G N -0.528 108.319 108.800 0.080 0.000 2.712 78 G HA2 0.013 3.973 3.960 0.000 0.000 0.243 78 G HA3 0.013 3.973 3.960 0.000 0.000 0.243 78 G C 0.369 175.322 174.900 0.088 0.000 0.118 78 G CA 0.408 45.583 45.100 0.124 0.000 1.170 78 G HN 1.005 nan 8.290 nan 0.000 0.560 79 V N 2.465 122.453 119.914 0.124 0.000 3.359 79 V HA 0.180 4.300 4.120 0.000 0.000 0.270 79 V C 1.719 177.692 176.094 -0.202 0.000 1.583 79 V CA 0.924 63.151 62.300 -0.121 0.000 1.019 79 V CB -0.216 31.419 31.823 -0.313 0.000 0.831 79 V HN 0.632 nan 8.190 nan 0.000 0.426 80 F N 0.534 120.480 119.950 -0.008 0.000 2.619 80 F HA 0.340 4.867 4.527 0.000 0.000 0.293 80 F C 1.376 177.173 175.800 -0.006 0.000 1.119 80 F CA -0.358 57.638 58.000 -0.006 0.000 1.445 80 F CB -0.107 38.889 39.000 -0.006 0.000 1.119 80 F HN -0.075 nan 8.300 nan 0.000 0.573 81 R N 2.945 123.567 120.500 0.203 0.000 2.458 81 R HA -0.021 4.319 4.340 0.000 0.000 0.303 81 R C 1.050 177.387 176.300 0.062 0.000 1.013 81 R CA 0.073 56.237 56.100 0.108 0.000 1.026 81 R CB 0.340 30.690 30.300 0.084 0.000 0.948 81 R HN 0.225 nan 8.270 nan 0.000 0.417 82 Q N 4.105 123.934 119.800 0.048 0.000 2.194 82 Q HA 0.030 4.371 4.340 0.000 0.000 0.214 82 Q C -0.174 175.838 176.000 0.019 0.000 0.838 82 Q CA -0.037 55.781 55.803 0.026 0.000 0.972 82 Q CB 0.517 29.268 28.738 0.023 0.000 1.131 82 Q HN 0.764 nan 8.270 nan 0.000 0.498 83 E N -0.122 120.092 120.200 0.023 0.000 4.665 83 E HA -0.286 4.064 4.350 0.000 0.000 0.181 83 E C 0.335 176.943 176.600 0.014 0.000 1.307 83 E CA 2.329 58.739 56.400 0.017 0.000 2.299 83 E CB -1.696 28.011 29.700 0.012 0.000 1.862 83 E HN 0.695 nan 8.360 nan 0.000 0.373 84 A N 0.000 122.827 122.820 0.011 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