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 2wrn_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 2.268 122.197 119.914 0.025 0.000 2.368 2 V HA 0.527 4.647 4.120 0.000 0.000 0.266 2 V C -0.336 175.756 176.094 -0.004 0.000 1.045 2 V CA 0.040 62.343 62.300 0.005 0.000 0.899 2 V CB 0.257 32.098 31.823 0.031 0.000 1.006 2 V HN 0.786 nan 8.190 nan 0.000 0.470 3 K N 5.649 126.029 120.400 -0.034 0.000 2.303 3 K HA 0.670 4.990 4.320 0.000 0.000 0.233 3 K C -0.751 175.804 176.600 -0.075 0.000 1.046 3 K CA -0.882 55.385 56.287 -0.034 0.000 0.895 3 K CB 2.096 34.581 32.500 -0.025 0.000 1.220 3 K HN 0.590 nan 8.250 nan 0.000 0.470 4 I N 2.958 123.491 120.570 -0.061 0.000 2.750 4 I HA 0.214 4.384 4.170 0.000 0.000 0.279 4 I C 0.116 176.186 176.117 -0.078 0.000 1.206 4 I CA -0.508 60.738 61.300 -0.089 0.000 1.101 4 I CB 0.440 38.403 38.000 -0.062 0.000 1.431 4 I HN 0.525 nan 8.210 nan 0.000 0.551 5 R N 3.233 123.684 120.500 -0.082 0.000 2.583 5 R HA 0.843 5.183 4.340 0.000 0.000 0.212 5 R C -0.888 175.372 176.300 -0.067 0.000 1.350 5 R CA -0.798 55.262 56.100 -0.067 0.000 0.985 5 R CB 0.414 30.685 30.300 -0.048 0.000 2.068 5 R HN 0.040 nan 8.270 nan 0.000 0.516 6 L N -0.933 120.274 121.223 -0.026 0.000 2.350 6 L HA 0.662 5.002 4.340 0.000 0.000 0.260 6 L C -1.028 175.841 176.870 -0.002 0.000 1.015 6 L CA -0.814 54.046 54.840 0.032 0.000 0.821 6 L CB 2.117 44.277 42.059 0.168 0.000 1.370 6 L HN 0.874 nan 8.230 nan 0.000 0.416 7 A N 0.885 123.656 122.820 -0.082 0.000 2.330 7 A HA 0.663 4.983 4.320 0.000 0.000 0.313 7 A C -0.396 176.894 177.584 -0.491 0.000 1.124 7 A CA -0.638 51.191 52.037 -0.347 0.000 0.774 7 A CB 0.800 19.438 19.000 -0.604 0.000 1.198 7 A HN 0.663 nan 8.150 nan 0.000 0.465 8 R N 2.574 122.780 120.500 -0.490 0.000 2.441 8 R HA 0.347 4.687 4.340 0.000 0.000 0.300 8 R C -1.250 174.802 176.300 -0.412 0.000 1.284 8 R CA 0.157 55.932 56.100 -0.541 0.000 1.069 8 R CB -0.330 29.707 30.300 -0.437 0.000 1.087 8 R HN 0.580 nan 8.270 nan 0.000 0.519 9 F N 1.394 121.265 119.950 -0.131 0.000 2.410 9 F HA 0.605 5.133 4.527 0.000 0.000 0.324 9 F C 1.157 176.921 175.800 -0.060 0.000 1.093 9 F CA 0.069 58.034 58.000 -0.059 0.000 1.028 9 F CB 1.352 40.349 39.000 -0.005 0.000 1.309 9 F HN 0.650 nan 8.300 nan 0.000 0.499 10 G N 0.846 109.742 108.800 0.160 0.000 2.721 10 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 10 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 10 G C -0.262 174.651 174.900 0.023 0.000 1.236 10 G CA -0.702 44.423 45.100 0.042 0.000 0.786 10 G HN 0.733 nan 8.290 nan 0.000 0.616 11 S N 0.518 116.222 115.700 0.006 0.000 2.850 11 S HA 0.164 4.634 4.470 0.000 0.000 0.252 11 S C 1.128 175.729 174.600 0.002 0.000 1.410 11 S CA 0.777 58.982 58.200 0.008 0.000 1.006 11 S CB 0.184 63.395 63.200 0.019 0.000 0.912 11 S HN 0.859 nan 8.310 nan 0.000 0.533 12 K N -0.037 120.365 120.400 0.004 0.000 2.174 12 K HA 0.117 4.437 4.320 0.000 0.000 0.275 12 K C 0.154 176.775 176.600 0.034 0.000 1.015 12 K CA -0.271 55.978 56.287 -0.063 0.000 0.933 12 K CB 0.105 32.573 32.500 -0.053 0.000 1.025 12 K HN 0.660 nan 8.250 nan 0.000 0.463 13 H N -0.072 119.013 119.070 0.026 0.000 4.210 13 H HA -0.252 4.304 4.556 0.000 0.000 0.165 13 H C -0.322 175.037 175.328 0.052 0.000 0.866 13 H CA 1.581 57.650 56.048 0.036 0.000 1.239 13 H CB -0.917 28.860 29.762 0.026 0.000 0.978 13 H HN 0.639 nan 8.280 nan 0.000 0.391 14 N N 1.971 120.757 118.700 0.143 0.000 3.114 14 N HA 0.228 4.968 4.740 0.000 0.000 0.289 14 N C -2.794 172.833 175.510 0.194 0.000 1.519 14 N CA -1.620 51.525 53.050 0.157 0.000 1.026 14 N CB 0.790 39.351 38.487 0.123 0.000 1.306 14 N HN 0.073 nan 8.380 nan 0.000 0.495 15 P HA 0.151 nan 4.420 nan 0.000 0.271 15 P C -0.675 176.802 177.300 0.295 0.000 1.233 15 P CA 0.292 63.465 63.100 0.121 0.000 0.789 15 P CB 0.525 32.326 31.700 0.169 0.000 0.951 16 H N -1.478 117.632 119.070 0.066 0.000 3.757 16 H HA 0.203 4.760 4.556 0.000 0.000 0.214 16 H C -0.612 174.907 175.328 0.317 0.000 1.275 16 H CA -0.267 55.899 56.048 0.196 0.000 1.205 16 H CB -1.218 28.624 29.762 0.133 0.000 2.906 16 H HN 0.258 nan 8.280 nan 0.000 0.550 17 Y N 0.839 121.314 120.300 0.290 0.000 3.185 17 Y HA -0.180 4.370 4.550 0.000 0.000 0.351 17 Y C 1.159 177.255 175.900 0.327 0.000 1.269 17 Y CA 0.993 59.253 58.100 0.267 0.000 1.494 17 Y CB 0.394 39.029 38.460 0.292 0.000 1.260 17 Y HN 0.301 nan 8.280 nan 0.000 0.650 18 R N 2.831 123.562 120.500 0.384 0.000 2.451 18 R HA 0.363 4.703 4.340 0.000 0.000 0.307 18 R C -1.389 174.982 176.300 0.119 0.000 0.965 18 R CA -0.806 55.487 56.100 0.321 0.000 0.865 18 R CB 0.543 31.122 30.300 0.465 0.000 1.174 18 R HN 0.585 nan 8.270 nan 0.000 0.455 19 I N 5.231 125.861 120.570 0.099 0.000 2.662 19 I HA 0.062 4.232 4.170 0.000 0.000 0.285 19 I C 0.074 176.131 176.117 -0.099 0.000 1.161 19 I CA 0.660 61.952 61.300 -0.014 0.000 1.415 19 I CB 0.858 38.846 38.000 -0.020 0.000 1.385 19 I HN 0.411 nan 8.210 nan 0.000 0.552 20 V N 7.340 127.151 119.914 -0.173 0.000 3.258 20 V HA 0.416 4.536 4.120 0.000 0.000 0.299 20 V C -1.027 174.915 176.094 -0.254 0.000 1.376 20 V CA -0.762 61.373 62.300 -0.274 0.000 1.063 20 V CB 2.935 34.399 31.823 -0.599 0.000 1.103 20 V HN 0.378 nan 8.190 nan 0.000 0.451 21 V N 2.984 122.713 119.914 -0.308 0.000 2.481 21 V HA 0.941 5.061 4.120 0.000 0.000 0.286 21 V C -0.330 175.624 176.094 -0.233 0.000 1.042 21 V CA 1.016 63.073 62.300 -0.404 0.000 0.928 21 V CB 1.503 32.761 31.823 -0.942 0.000 0.986 21 V HN 1.350 nan 8.190 nan 0.000 0.462 22 T N 3.561 118.007 114.554 -0.180 0.000 3.225 22 T HA 0.169 4.519 4.350 0.000 0.000 0.356 22 T C -0.967 173.697 174.700 -0.060 0.000 1.460 22 T CA -0.526 61.530 62.100 -0.073 0.000 1.126 22 T CB 1.221 70.101 68.868 0.020 0.000 1.321 22 T HN 0.933 nan 8.240 nan 0.000 0.478 23 D N 3.842 124.219 120.400 -0.037 0.000 2.426 23 D HA 0.157 4.797 4.640 0.000 0.000 0.271 23 D C 1.780 178.073 176.300 -0.010 0.000 1.376 23 D CA 0.884 54.874 54.000 -0.017 0.000 1.149 23 D CB 0.255 41.053 40.800 -0.003 0.000 1.118 23 D HN 0.926 nan 8.370 nan 0.000 0.529 24 A N 5.767 128.579 122.820 -0.014 0.000 1.813 24 A HA -0.402 3.918 4.320 0.000 0.000 0.282 24 A C 2.141 179.721 177.584 -0.006 0.000 2.939 24 A CA 2.417 54.448 52.037 -0.010 0.000 0.824 24 A CB -0.866 18.131 19.000 -0.005 0.000 0.815 24 A HN 0.743 nan 8.150 nan 0.000 0.565 25 R N -1.158 119.341 120.500 -0.002 0.000 2.200 25 R HA -0.064 4.276 4.340 0.000 0.000 0.234 25 R C 1.042 177.341 176.300 -0.001 0.000 1.127 25 R CA 0.626 56.725 56.100 -0.001 0.000 0.989 25 R CB -0.255 30.046 30.300 0.001 0.000 0.869 25 R HN 0.493 nan 8.270 nan 0.000 0.459 26 R N 2.269 122.769 120.500 -0.001 0.000 3.016 26 R HA -0.044 4.296 4.340 0.000 0.000 0.285 26 R C 0.410 176.709 176.300 -0.002 0.000 1.041 26 R CA 0.597 56.698 56.100 0.002 0.000 1.196 26 R CB 0.083 30.389 30.300 0.011 0.000 1.160 26 R HN 0.158 nan 8.270 nan 0.000 0.530 27 K N 1.093 121.492 120.400 -0.001 0.000 2.130 27 K HA 0.185 4.505 4.320 0.000 0.000 0.268 27 K C 0.800 177.390 176.600 -0.017 0.000 0.983 27 K CA -0.590 55.691 56.287 -0.009 0.000 0.893 27 K CB 1.806 34.301 32.500 -0.010 0.000 1.066 27 K HN 0.514 nan 8.250 nan 0.000 0.450 28 R N 1.811 122.294 120.500 -0.029 0.000 2.317 28 R HA -0.262 4.078 4.340 0.000 0.000 0.222 28 R C 0.485 176.739 176.300 -0.077 0.000 1.087 28 R CA 2.758 58.828 56.100 -0.050 0.000 0.840 28 R CB -0.492 29.774 30.300 -0.058 0.000 0.874 28 R HN 0.764 nan 8.270 nan 0.000 0.418 29 D N 0.262 120.594 120.400 -0.113 0.000 2.358 29 D HA 0.081 4.721 4.640 0.000 0.000 0.241 29 D C 0.308 176.585 176.300 -0.039 0.000 1.094 29 D CA 1.005 54.905 54.000 -0.167 0.000 0.907 29 D CB -0.253 40.428 40.800 -0.197 0.000 0.893 29 D HN 0.469 nan 8.370 nan 0.000 0.528 30 G N 0.316 109.116 108.800 -0.001 0.000 2.507 30 G HA2 0.113 4.073 3.960 0.000 0.000 0.271 30 G HA3 0.113 4.073 3.960 0.000 0.000 0.271 30 G C 0.059 175.011 174.900 0.087 0.000 1.189 30 G CA -0.673 44.447 45.100 0.033 0.000 0.859 30 G HN 0.007 nan 8.290 nan 0.000 0.542 31 K N 0.162 120.590 120.400 0.046 0.000 2.548 31 K HA -0.053 4.267 4.320 0.000 0.000 0.277 31 K C -0.325 176.299 176.600 0.041 0.000 1.001 31 K CA 0.657 56.938 56.287 -0.009 0.000 1.102 31 K CB -0.006 32.462 32.500 -0.054 0.000 0.848 31 K HN 0.567 nan 8.250 nan 0.000 0.487 32 Y N 2.106 122.399 120.300 -0.011 0.000 2.805 32 Y HA 0.375 4.925 4.550 0.000 0.000 0.321 32 Y C 0.643 176.512 175.900 -0.051 0.000 1.203 32 Y CA -1.342 56.733 58.100 -0.042 0.000 1.165 32 Y CB 0.188 38.622 38.460 -0.044 0.000 1.371 32 Y HN 0.201 nan 8.280 nan 0.000 0.564 33 I N 0.183 120.843 120.570 0.151 0.000 3.158 33 I HA 0.114 4.284 4.170 0.000 0.000 0.224 33 I C 0.455 176.628 176.117 0.093 0.000 1.041 33 I CA 0.663 61.971 61.300 0.012 0.000 1.433 33 I CB -0.955 36.962 38.000 -0.138 0.000 1.288 33 I HN 0.783 nan 8.210 nan 0.000 0.424 34 E N 1.514 121.815 120.200 0.169 0.000 2.266 34 E HA 0.178 4.529 4.350 0.000 0.000 0.268 34 E C -0.759 175.991 176.600 0.249 0.000 0.879 34 E CA -0.661 55.883 56.400 0.240 0.000 0.762 34 E CB 2.532 32.369 29.700 0.228 0.000 1.199 34 E HN 0.065 nan 8.360 nan 0.000 0.422 35 K N 3.852 124.435 120.400 0.305 0.000 2.202 35 K HA 0.177 4.497 4.320 0.000 0.000 0.264 35 K C 0.711 177.363 176.600 0.085 0.000 1.010 35 K CA 0.078 56.438 56.287 0.121 0.000 0.940 35 K CB 0.453 33.055 32.500 0.170 0.000 0.983 35 K HN 0.621 nan 8.250 nan 0.000 0.475 36 I N -0.711 119.879 120.570 0.033 0.000 4.774 36 I HA 0.351 4.521 4.170 0.000 0.000 0.330 36 I C 0.713 176.856 176.117 0.042 0.000 1.287 36 I CA -0.551 60.779 61.300 0.049 0.000 1.311 36 I CB 1.016 39.032 38.000 0.025 0.000 1.315 36 I HN 0.677 nan 8.210 nan 0.000 0.459 37 G N 1.142 109.979 108.800 0.062 0.000 2.321 37 G HA2 0.356 4.316 3.960 0.000 0.000 0.298 37 G HA3 0.356 4.316 3.960 0.000 0.000 0.298 37 G C -1.750 173.251 174.900 0.167 0.000 1.385 37 G CA -0.567 44.576 45.100 0.072 0.000 0.856 37 G HN 0.228 nan 8.290 nan 0.000 0.584 38 Y N -1.572 118.774 120.300 0.076 0.000 2.730 38 Y HA 0.913 5.463 4.550 0.000 0.000 0.325 38 Y C -0.692 175.334 175.900 0.210 0.000 1.132 38 Y CA -1.979 56.210 58.100 0.149 0.000 1.206 38 Y CB 1.882 40.436 38.460 0.156 0.000 1.390 38 Y HN 1.066 nan 8.280 nan 0.000 0.555 39 Y N 0.610 121.096 120.300 0.311 0.000 2.376 39 Y HA 0.338 4.888 4.550 0.000 0.000 0.321 39 Y C -2.362 173.693 175.900 0.258 0.000 1.189 39 Y CA -1.503 56.703 58.100 0.177 0.000 1.069 39 Y CB 1.741 40.239 38.460 0.064 0.000 1.292 39 Y HN 0.816 nan 8.280 nan 0.000 0.430 40 D N 9.145 129.381 120.400 -0.272 0.000 2.454 40 D HA 0.371 5.011 4.640 0.000 0.000 0.247 40 D C -1.989 173.998 176.300 -0.520 0.000 1.129 40 D CA -2.483 51.277 54.000 -0.401 0.000 0.877 40 D CB 2.277 42.940 40.800 -0.228 0.000 1.082 40 D HN 0.364 nan 8.370 nan 0.000 0.537 41 P HA -0.223 nan 4.420 nan 0.000 0.213 41 P C 0.965 178.151 177.300 -0.189 0.000 1.176 41 P CA 1.035 63.915 63.100 -0.366 0.000 0.919 41 P CB 0.306 31.960 31.700 -0.078 0.000 0.791 42 R N -0.115 120.290 120.500 -0.158 0.000 2.395 42 R HA -0.034 4.307 4.340 0.000 0.000 0.203 42 R C 0.815 176.948 176.300 -0.278 0.000 1.076 42 R CA 0.375 56.383 56.100 -0.154 0.000 1.059 42 R CB -0.823 29.424 30.300 -0.088 0.000 0.860 42 R HN 0.249 nan 8.270 nan 0.000 0.476 43 K N 0.121 120.276 120.400 -0.409 0.000 3.012 43 K HA -0.181 4.139 4.320 0.000 0.000 0.259 43 K C -0.406 175.849 176.600 -0.574 0.000 0.989 43 K CA 1.238 57.025 56.287 -0.832 0.000 0.728 43 K CB -2.041 29.682 32.500 -1.294 0.000 1.260 43 K HN 0.380 nan 8.250 nan 0.000 0.480 44 T N -1.022 113.361 114.554 -0.286 0.000 2.729 44 T HA 0.410 4.760 4.350 0.000 0.000 0.296 44 T C -0.053 174.597 174.700 -0.083 0.000 0.928 44 T CA -0.113 61.892 62.100 -0.159 0.000 1.045 44 T CB 1.321 70.150 68.868 -0.065 0.000 0.902 44 T HN 0.272 nan 8.240 nan 0.000 0.500 45 T N 4.923 119.431 114.554 -0.076 0.000 0.679 45 T HA -0.039 4.311 4.350 0.000 0.000 0.761 45 T C -2.305 172.446 174.700 0.084 0.000 0.989 45 T CA -0.472 61.646 62.100 0.029 0.000 4.013 45 T CB -0.537 68.394 68.868 0.104 0.000 2.270 45 T HN 0.585 nan 8.240 nan 0.000 0.397 46 P HA 0.134 nan 4.420 nan 0.000 0.288 46 P C -0.018 177.509 177.300 0.380 0.000 1.448 46 P CA 0.856 64.105 63.100 0.247 0.000 0.764 46 P CB -0.086 31.700 31.700 0.143 0.000 1.472 47 D N 0.475 121.120 120.400 0.409 0.000 2.772 47 D HA 0.073 4.713 4.640 0.000 0.000 0.326 47 D C 0.052 176.645 176.300 0.487 0.000 1.207 47 D CA -0.777 53.434 54.000 0.351 0.000 0.777 47 D CB -0.115 40.844 40.800 0.264 0.000 1.169 47 D HN 0.093 nan 8.370 nan 0.000 0.506 48 W N 3.029 124.389 121.300 0.099 0.000 2.771 48 W HA 0.579 5.239 4.660 0.000 0.000 0.412 48 W C -1.186 175.329 176.519 -0.006 0.000 0.965 48 W CA -0.866 56.531 57.345 0.087 0.000 2.045 48 W CB -0.460 28.991 29.460 -0.015 0.000 1.176 48 W HN 0.129 nan 8.180 nan 0.000 0.634 49 L N 1.663 122.633 121.223 -0.422 0.000 3.481 49 L HA 0.473 4.813 4.340 0.000 0.000 0.267 49 L C -1.507 174.988 176.870 -0.625 0.000 0.972 49 L CA -0.780 53.695 54.840 -0.608 0.000 1.150 49 L CB 1.052 42.744 42.059 -0.613 0.000 1.902 49 L HN 0.034 nan 8.230 nan 0.000 0.561 50 K N 3.462 123.427 120.400 -0.725 0.000 2.509 50 K HA 0.943 5.263 4.320 0.000 0.000 0.266 50 K C -2.034 174.384 176.600 -0.302 0.000 0.987 50 K CA -0.656 55.364 56.287 -0.446 0.000 0.868 50 K CB 2.708 34.967 32.500 -0.403 0.000 1.421 50 K HN 0.464 nan 8.250 nan 0.000 0.444 51 V N 1.747 121.561 119.914 -0.167 0.000 2.775 51 V HA 0.076 4.196 4.120 0.000 0.000 0.295 51 V C -1.127 174.935 176.094 -0.054 0.000 1.226 51 V CA -0.998 61.242 62.300 -0.100 0.000 0.934 51 V CB 1.660 33.416 31.823 -0.113 0.000 1.056 51 V HN 0.835 nan 8.190 nan 0.000 0.436 52 D N 3.467 123.860 120.400 -0.010 0.000 2.540 52 D HA 0.116 4.756 4.640 0.000 0.000 0.237 52 D C 1.456 177.757 176.300 0.001 0.000 1.181 52 D CA 0.650 54.655 54.000 0.008 0.000 1.119 52 D CB 0.748 41.573 40.800 0.041 0.000 1.119 52 D HN 0.551 nan 8.370 nan 0.000 0.498 53 V N 1.835 121.733 119.914 -0.028 0.000 2.230 53 V HA -0.386 3.734 4.120 0.000 0.000 0.256 53 V C 2.014 178.096 176.094 -0.020 0.000 1.064 53 V CA 1.752 64.026 62.300 -0.042 0.000 1.050 53 V CB -0.767 31.025 31.823 -0.051 0.000 0.666 53 V HN 0.359 nan 8.190 nan 0.000 0.457 54 E N 0.357 120.550 120.200 -0.011 0.000 2.132 54 E HA -0.290 4.060 4.350 0.000 0.000 0.218 54 E C 2.346 178.956 176.600 0.017 0.000 1.058 54 E CA 2.393 58.792 56.400 -0.000 0.000 0.882 54 E CB -0.608 29.093 29.700 0.002 0.000 0.774 54 E HN 0.645 nan 8.360 nan 0.000 0.467 55 R N 0.128 120.644 120.500 0.027 0.000 2.075 55 R HA 0.003 4.343 4.340 0.000 0.000 0.232 55 R C 2.365 178.746 176.300 0.135 0.000 1.126 55 R CA 1.064 57.190 56.100 0.043 0.000 0.963 55 R CB -0.715 29.633 30.300 0.079 0.000 0.858 55 R HN 0.225 nan 8.270 nan 0.000 0.435 56 A N 1.353 124.241 122.820 0.112 0.000 1.948 56 A HA -0.208 4.112 4.320 0.000 0.000 0.220 56 A C 2.234 179.877 177.584 0.098 0.000 1.177 56 A CA 1.486 53.592 52.037 0.114 0.000 0.636 56 A CB -0.361 18.635 19.000 -0.007 0.000 0.815 56 A HN 0.263 nan 8.150 nan 0.000 0.449 57 R N -2.491 118.032 120.500 0.037 0.000 2.075 57 R HA -0.053 4.287 4.340 0.000 0.000 0.226 57 R C 2.166 178.503 176.300 0.063 0.000 1.114 57 R CA 1.247 57.353 56.100 0.010 0.000 0.972 57 R CB -0.576 29.705 30.300 -0.032 0.000 0.869 57 R HN 0.637 nan 8.270 nan 0.000 0.437 58 Y N 0.717 120.940 120.300 -0.128 0.000 2.040 58 Y HA -0.330 4.221 4.550 0.000 0.000 0.275 58 Y C 1.624 177.389 175.900 -0.226 0.000 1.171 58 Y CA 1.548 59.496 58.100 -0.252 0.000 1.123 58 Y CB -0.862 37.324 38.460 -0.457 0.000 0.963 58 Y HN 0.079 nan 8.280 nan 0.000 0.493 59 W N 0.163 121.721 121.300 0.429 0.000 2.359 59 W HA -0.222 4.438 4.660 0.000 0.000 0.275 59 W C 2.197 178.795 176.519 0.133 0.000 1.217 59 W CA 1.109 58.620 57.345 0.276 0.000 1.196 59 W CB -0.291 29.241 29.460 0.120 0.000 1.129 59 W HN 0.163 nan 8.180 nan 0.000 0.566 60 L N -0.589 120.789 121.223 0.258 0.000 2.221 60 L HA -0.090 4.250 4.340 0.000 0.000 0.202 60 L C 2.655 179.574 176.870 0.082 0.000 1.074 60 L CA 1.162 56.093 54.840 0.152 0.000 0.795 60 L CB -1.215 40.899 42.059 0.092 0.000 0.960 60 L HN -0.112 nan 8.230 nan 0.000 0.458 61 S N 0.243 115.953 115.700 0.015 0.000 2.493 61 S HA -0.105 4.365 4.470 0.000 0.000 0.243 61 S C 1.403 175.957 174.600 -0.077 0.000 0.991 61 S CA 1.118 59.284 58.200 -0.057 0.000 0.957 61 S CB -0.610 62.507 63.200 -0.140 0.000 0.756 61 S HN 0.362 nan 8.310 nan 0.000 0.521 62 V N -3.604 116.292 119.914 -0.029 0.000 3.477 62 V HA 0.716 4.836 4.120 0.000 0.000 0.297 62 V C 0.882 177.034 176.094 0.097 0.000 1.433 62 V CA -0.228 62.071 62.300 -0.002 0.000 1.052 62 V CB -0.624 31.182 31.823 -0.028 0.000 0.895 62 V HN 0.824 nan 8.190 nan 0.000 0.438 63 G N 0.394 109.262 108.800 0.114 0.000 2.956 63 G HA2 0.348 4.308 3.960 0.000 0.000 0.263 63 G HA3 0.348 4.308 3.960 0.000 0.000 0.263 63 G C -0.235 174.758 174.900 0.154 0.000 1.090 63 G CA -0.020 45.150 45.100 0.118 0.000 1.185 63 G HN 1.690 nan 8.290 nan 0.000 0.566 64 A N 1.814 124.733 122.820 0.164 0.000 2.330 64 A HA 0.828 5.148 4.320 0.000 0.000 0.313 64 A C -0.048 177.594 177.584 0.096 0.000 1.124 64 A CA -0.650 51.475 52.037 0.146 0.000 0.774 64 A CB 1.267 20.394 19.000 0.212 0.000 1.198 64 A HN 0.435 nan 8.150 nan 0.000 0.465 65 Q N 2.416 122.251 119.800 0.059 0.000 2.360 65 Q HA 0.391 4.731 4.340 0.000 0.000 0.254 65 Q C -2.592 173.424 176.000 0.026 0.000 0.975 65 Q CA -1.906 53.924 55.803 0.045 0.000 0.912 65 Q CB 1.275 30.031 28.738 0.031 0.000 1.212 65 Q HN 0.433 nan 8.270 nan 0.000 0.452 66 P HA 0.225 nan 4.420 nan 0.000 0.277 66 P C -0.005 177.294 177.300 -0.001 0.000 1.271 66 P CA -0.243 62.867 63.100 0.016 0.000 0.795 66 P CB 0.730 32.461 31.700 0.051 0.000 1.101 67 T N -0.847 113.693 114.554 -0.024 0.000 2.900 67 T HA 0.070 4.420 4.350 0.000 0.000 0.326 67 T C 0.923 175.605 174.700 -0.031 0.000 1.145 67 T CA -0.071 62.009 62.100 -0.033 0.000 0.963 67 T CB -0.085 68.749 68.868 -0.056 0.000 1.512 67 T HN 0.344 nan 8.240 nan 0.000 0.552 68 D N 0.482 120.857 120.400 -0.041 0.000 2.216 68 D HA -0.014 4.626 4.640 0.000 0.000 0.208 68 D C 2.321 178.585 176.300 -0.059 0.000 0.960 68 D CA 1.214 55.189 54.000 -0.041 0.000 0.861 68 D CB -0.153 40.625 40.800 -0.037 0.000 0.985 68 D HN 0.660 nan 8.370 nan 0.000 0.493 69 T N -1.819 112.683 114.554 -0.086 0.000 3.065 69 T HA 0.286 4.636 4.350 0.000 0.000 0.252 69 T C 1.807 176.407 174.700 -0.166 0.000 1.099 69 T CA 0.736 62.757 62.100 -0.132 0.000 1.063 69 T CB 0.397 69.161 68.868 -0.174 0.000 0.948 69 T HN -0.028 nan 8.240 nan 0.000 0.506 70 A N 1.557 124.302 122.820 -0.125 0.000 1.935 70 A HA 0.267 4.587 4.320 0.000 0.000 0.214 70 A C 2.408 179.961 177.584 -0.051 0.000 1.178 70 A CA 1.033 52.999 52.037 -0.117 0.000 0.640 70 A CB -0.597 18.353 19.000 -0.084 0.000 0.825 70 A HN 0.450 nan 8.150 nan 0.000 0.447 71 R N 0.377 120.871 120.500 -0.009 0.000 2.094 71 R HA -0.179 4.161 4.340 0.000 0.000 0.239 71 R C 2.423 178.769 176.300 0.076 0.000 1.137 71 R CA 2.130 58.275 56.100 0.075 0.000 0.943 71 R CB -0.439 29.877 30.300 0.027 0.000 0.850 71 R HN 0.590 nan 8.270 nan 0.000 0.433 72 R N 0.341 120.834 120.500 -0.011 0.000 2.080 72 R HA -0.147 4.193 4.340 0.000 0.000 0.236 72 R C 2.133 178.399 176.300 -0.057 0.000 1.137 72 R CA 2.013 58.093 56.100 -0.033 0.000 0.943 72 R CB -0.628 29.630 30.300 -0.072 0.000 0.846 72 R HN 0.336 nan 8.270 nan 0.000 0.431 73 L N 0.983 122.128 121.223 -0.131 0.000 2.261 73 L HA -0.159 4.181 4.340 0.000 0.000 0.216 73 L C 2.341 179.142 176.870 -0.116 0.000 1.114 73 L CA 0.837 55.571 54.840 -0.176 0.000 0.777 73 L CB -0.156 41.735 42.059 -0.280 0.000 0.910 73 L HN 0.316 nan 8.230 nan 0.000 0.440 74 L N -1.310 119.883 121.223 -0.049 0.000 2.162 74 L HA -0.091 4.250 4.340 0.000 0.000 0.205 74 L C 2.698 179.600 176.870 0.053 0.000 1.086 74 L CA 0.634 55.454 54.840 -0.033 0.000 0.778 74 L CB -0.335 41.709 42.059 -0.026 0.000 0.928 74 L HN 0.158 nan 8.230 nan 0.000 0.446 75 R N 0.056 120.647 120.500 0.151 0.000 2.115 75 R HA -0.204 4.136 4.340 0.000 0.000 0.230 75 R C 2.255 178.588 176.300 0.055 0.000 1.111 75 R CA 1.404 57.609 56.100 0.174 0.000 0.976 75 R CB -0.009 30.348 30.300 0.096 0.000 0.870 75 R HN 0.360 nan 8.270 nan 0.000 0.445 76 Q N -0.736 119.058 119.800 -0.010 0.000 2.245 76 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 76 Q C 1.101 177.059 176.000 -0.070 0.000 0.955 76 Q CA 1.123 56.896 55.803 -0.051 0.000 0.870 76 Q CB 0.211 28.889 28.738 -0.101 0.000 0.945 76 Q HN 0.353 nan 8.270 nan 0.000 0.461 77 A N 0.067 122.842 122.820 -0.074 0.000 2.302 77 A HA 0.326 4.646 4.320 0.000 0.000 0.219 77 A C 0.907 178.451 177.584 -0.067 0.000 1.243 77 A CA 0.400 52.380 52.037 -0.094 0.000 0.856 77 A CB -0.595 18.331 19.000 -0.122 0.000 0.893 77 A HN 0.412 nan 8.150 nan 0.000 0.491 78 G N -0.531 108.258 108.800 -0.018 0.000 2.172 78 G HA2 -0.141 3.819 3.960 0.000 0.000 0.244 78 G HA3 -0.141 3.819 3.960 0.000 0.000 0.244 78 G C 0.467 175.336 174.900 -0.052 0.000 0.743 78 G CA 0.456 45.560 45.100 0.008 0.000 1.146 78 G HN 0.702 nan 8.290 nan 0.000 0.327 79 V N 1.204 121.038 119.914 -0.134 0.000 3.307 79 V HA 0.157 4.277 4.120 0.000 0.000 0.244 79 V C 2.131 178.010 176.094 -0.359 0.000 1.196 79 V CA 1.539 63.635 62.300 -0.340 0.000 1.132 79 V CB -0.364 31.096 31.823 -0.604 0.000 0.875 79 V HN 0.533 nan 8.190 nan 0.000 0.468 80 F N 0.190 120.134 119.950 -0.010 0.000 2.387 80 F HA 0.297 4.824 4.527 0.000 0.000 0.294 80 F C 1.391 177.186 175.800 -0.009 0.000 1.093 80 F CA -0.384 57.612 58.000 -0.007 0.000 1.420 80 F CB -0.334 38.661 39.000 -0.009 0.000 1.086 80 F HN -0.104 nan 8.300 nan 0.000 0.531 81 R N 2.519 123.135 120.500 0.193 0.000 2.500 81 R HA -0.108 4.232 4.340 0.000 0.000 0.281 81 R C 1.073 177.408 176.300 0.059 0.000 0.953 81 R CA 0.625 56.785 56.100 0.101 0.000 1.108 81 R CB 0.314 30.655 30.300 0.068 0.000 0.901 81 R HN 0.284 nan 8.270 nan 0.000 0.410 82 Q N 3.015 122.843 119.800 0.046 0.000 2.081 82 Q HA 0.059 4.399 4.340 0.000 0.000 0.220 82 Q C -0.106 175.905 176.000 0.019 0.000 0.775 82 Q CA -0.026 55.794 55.803 0.028 0.000 0.983 82 Q CB 0.490 29.247 28.738 0.031 0.000 1.188 82 Q HN 0.766 nan 8.270 nan 0.000 0.458 83 E N 0.421 120.632 120.200 0.020 0.000 3.846 83 E HA -0.218 4.132 4.350 0.000 0.000 0.211 83 E C 0.231 176.838 176.600 0.011 0.000 1.174 83 E CA 2.095 58.503 56.400 0.013 0.000 2.184 83 E CB -1.932 27.773 29.700 0.009 0.000 1.798 83 E HN 0.735 nan 8.360 nan 0.000 0.356 84 A N 0.000 122.825 122.820 0.009 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