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 2e5l_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 5.942 125.831 119.914 -0.042 0.000 2.485 2 V HA 0.293 4.413 4.120 -0.000 0.000 0.287 2 V C -0.157 175.882 176.094 -0.092 0.000 1.022 2 V CA 0.833 63.082 62.300 -0.086 0.000 1.067 2 V CB 0.653 32.389 31.823 -0.146 0.000 0.967 2 V HN 0.943 nan 8.190 nan 0.000 0.479 3 K N 5.868 126.216 120.400 -0.087 0.000 2.416 3 K HA 0.663 4.983 4.320 -0.000 0.000 0.244 3 K C -0.862 175.676 176.600 -0.102 0.000 1.044 3 K CA -0.913 55.332 56.287 -0.069 0.000 0.972 3 K CB 1.753 34.230 32.500 -0.039 0.000 1.286 3 K HN 0.631 nan 8.250 nan 0.000 0.500 4 I N 2.445 122.979 120.570 -0.061 0.000 2.468 4 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 4 I C -0.259 175.844 176.117 -0.023 0.000 1.038 4 I CA -0.581 60.685 61.300 -0.058 0.000 1.083 4 I CB 1.313 39.300 38.000 -0.022 0.000 1.223 4 I HN 0.633 nan 8.210 nan 0.000 0.443 5 R N 4.393 124.881 120.500 -0.020 0.000 2.844 5 R HA 0.649 4.989 4.340 -0.000 0.000 0.264 5 R C -1.629 174.679 176.300 0.013 0.000 1.077 5 R CA -0.942 55.154 56.100 -0.007 0.000 0.953 5 R CB 1.126 31.418 30.300 -0.013 0.000 1.272 5 R HN 0.174 nan 8.270 nan 0.000 0.447 6 L N 0.261 121.485 121.223 0.001 0.000 2.482 6 L HA 0.675 5.015 4.340 -0.000 0.000 0.242 6 L C -0.102 176.843 176.870 0.124 0.000 1.210 6 L CA 0.246 55.108 54.840 0.038 0.000 0.819 6 L CB 0.891 42.830 42.059 -0.200 0.000 1.203 6 L HN 0.940 nan 8.230 nan 0.000 0.495 7 A N 0.224 123.236 122.820 0.320 0.000 2.518 7 A HA 0.490 4.810 4.320 -0.000 0.000 0.295 7 A C -0.871 177.054 177.584 0.568 0.000 1.052 7 A CA -0.789 51.475 52.037 0.379 0.000 0.824 7 A CB 0.900 20.157 19.000 0.428 0.000 1.325 7 A HN 0.372 nan 8.150 nan 0.000 0.394 8 R N 1.135 121.834 120.500 0.332 0.000 2.537 8 R HA 0.441 4.781 4.340 -0.000 0.000 0.280 8 R C -0.785 175.453 176.300 -0.103 0.000 1.058 8 R CA 0.341 56.550 56.100 0.182 0.000 1.057 8 R CB -0.131 30.228 30.300 0.098 0.000 0.973 8 R HN 0.760 nan 8.270 nan 0.000 0.438 9 F N -0.540 119.410 119.950 -0.001 0.000 3.087 9 F HA 0.162 4.689 4.527 -0.000 0.000 0.371 9 F C 1.413 177.174 175.800 -0.065 0.000 1.144 9 F CA 0.066 58.062 58.000 -0.008 0.000 1.030 9 F CB 0.407 39.419 39.000 0.020 0.000 1.366 9 F HN 0.676 nan 8.300 nan 0.000 0.522 10 G N 0.668 109.517 108.800 0.081 0.000 3.078 10 G HA2 0.417 4.377 3.960 -0.000 0.000 0.163 10 G HA3 0.417 4.377 3.960 -0.000 0.000 0.163 10 G C 0.044 174.936 174.900 -0.013 0.000 1.894 10 G CA 0.826 45.943 45.100 0.029 0.000 0.951 10 G HN 0.296 nan 8.290 nan 0.000 0.446 11 S N -2.480 113.215 115.700 -0.008 0.000 2.656 11 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 11 S C -0.768 173.811 174.600 -0.035 0.000 1.132 11 S CA -0.735 57.449 58.200 -0.028 0.000 0.819 11 S CB 1.298 64.480 63.200 -0.029 0.000 1.119 11 S HN 0.679 nan 8.310 nan 0.000 0.476 12 K N 1.161 121.516 120.400 -0.075 0.000 2.321 12 K HA -0.108 4.212 4.320 -0.000 0.000 0.266 12 K C -0.324 176.203 176.600 -0.121 0.000 1.215 12 K CA 0.882 57.063 56.287 -0.177 0.000 1.225 12 K CB -0.774 31.604 32.500 -0.204 0.000 0.827 12 K HN 0.745 nan 8.250 nan 0.000 0.478 13 H N 0.366 119.435 119.070 -0.003 0.000 3.428 13 H HA -0.173 4.383 4.556 -0.000 0.000 0.204 13 H C -0.562 174.765 175.328 -0.003 0.000 1.078 13 H CA 1.114 57.160 56.048 -0.004 0.000 1.183 13 H CB -1.453 28.307 29.762 -0.003 0.000 1.132 13 H HN 0.703 nan 8.280 nan 0.000 0.323 14 N N 0.947 119.707 118.700 0.100 0.000 2.644 14 N HA 0.143 4.883 4.740 -0.000 0.000 0.313 14 N C -2.760 172.840 175.510 0.151 0.000 1.863 14 N CA -1.518 51.602 53.050 0.116 0.000 0.918 14 N CB 0.661 39.213 38.487 0.109 0.000 1.320 14 N HN 0.076 nan 8.380 nan 0.000 0.490 15 P HA 0.021 nan 4.420 nan 0.000 0.262 15 P C -1.011 176.077 177.300 -0.354 0.000 1.199 15 P CA 0.482 63.458 63.100 -0.206 0.000 0.763 15 P CB 0.269 31.809 31.700 -0.266 0.000 0.790 16 H N 2.159 120.953 119.070 -0.460 0.000 2.906 16 H HA 0.377 4.933 4.556 -0.000 0.000 0.324 16 H C -0.292 174.846 175.328 -0.316 0.000 0.973 16 H CA -0.242 55.602 56.048 -0.340 0.000 1.321 16 H CB 0.536 30.211 29.762 -0.145 0.000 1.535 16 H HN 0.336 nan 8.280 nan 0.000 0.518 17 Y N 1.445 121.805 120.300 0.100 0.000 2.392 17 Y HA 0.486 5.036 4.550 -0.000 0.000 0.323 17 Y C 0.684 176.716 175.900 0.220 0.000 1.291 17 Y CA -0.668 57.544 58.100 0.186 0.000 1.345 17 Y CB 1.177 39.735 38.460 0.163 0.000 1.320 17 Y HN 0.296 nan 8.280 nan 0.000 0.518 18 R N 2.048 122.812 120.500 0.440 0.000 2.467 18 R HA 0.374 4.714 4.340 -0.000 0.000 0.299 18 R C -1.513 174.869 176.300 0.137 0.000 1.120 18 R CA -0.452 55.777 56.100 0.216 0.000 0.940 18 R CB 0.745 31.077 30.300 0.053 0.000 1.161 18 R HN 0.625 nan 8.270 nan 0.000 0.506 19 I N 3.585 124.226 120.570 0.119 0.000 2.662 19 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 19 I C 0.307 176.398 176.117 -0.044 0.000 1.161 19 I CA 0.430 61.759 61.300 0.049 0.000 1.415 19 I CB 0.634 38.656 38.000 0.036 0.000 1.385 19 I HN 0.212 nan 8.210 nan 0.000 0.552 20 V N 7.312 127.187 119.914 -0.064 0.000 3.182 20 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 20 V C -1.034 175.006 176.094 -0.091 0.000 1.240 20 V CA -0.544 61.678 62.300 -0.130 0.000 1.063 20 V CB 2.899 34.541 31.823 -0.302 0.000 1.076 20 V HN 0.300 nan 8.190 nan 0.000 0.446 21 V N 2.671 122.518 119.914 -0.113 0.000 2.409 21 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 21 V C -0.157 175.831 176.094 -0.176 0.000 1.020 21 V CA 0.122 62.272 62.300 -0.250 0.000 0.848 21 V CB 1.296 32.773 31.823 -0.578 0.000 0.990 21 V HN 1.081 nan 8.190 nan 0.000 0.430 22 T N 2.210 116.675 114.554 -0.149 0.000 2.840 22 T HA 0.313 4.663 4.350 -0.000 0.000 0.317 22 T C -1.339 173.314 174.700 -0.078 0.000 1.401 22 T CA -0.592 61.463 62.100 -0.074 0.000 1.028 22 T CB 1.785 70.675 68.868 0.038 0.000 1.317 22 T HN 0.739 nan 8.240 nan 0.000 0.495 23 D N 1.723 122.092 120.400 -0.052 0.000 2.488 23 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 23 D C 1.478 177.764 176.300 -0.023 0.000 1.138 23 D CA 0.911 54.888 54.000 -0.038 0.000 0.873 23 D CB 1.016 41.804 40.800 -0.019 0.000 1.183 23 D HN 0.717 nan 8.370 nan 0.000 0.458 24 A N 5.171 127.977 122.820 -0.023 0.000 1.881 24 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 24 A C 1.962 179.543 177.584 -0.005 0.000 1.215 24 A CA 1.859 53.887 52.037 -0.014 0.000 0.648 24 A CB -0.540 18.453 19.000 -0.013 0.000 0.832 24 A HN 0.807 nan 8.150 nan 0.000 0.455 25 R N -0.576 119.922 120.500 -0.004 0.000 2.316 25 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 25 R C 1.070 177.372 176.300 0.004 0.000 1.137 25 R CA 0.678 56.778 56.100 0.000 0.000 1.012 25 R CB -0.346 29.954 30.300 0.000 0.000 0.859 25 R HN 0.464 nan 8.270 nan 0.000 0.474 26 R N 1.301 121.805 120.500 0.007 0.000 2.541 26 R HA 0.183 4.523 4.340 -0.000 0.000 0.263 26 R C 0.226 176.537 176.300 0.018 0.000 1.112 26 R CA -0.428 55.681 56.100 0.014 0.000 1.170 26 R CB 0.764 31.078 30.300 0.024 0.000 1.167 26 R HN -0.045 nan 8.270 nan 0.000 0.582 27 K N 0.566 120.978 120.400 0.020 0.000 2.233 27 K HA 0.022 4.342 4.320 -0.000 0.000 0.239 27 K C 1.330 177.948 176.600 0.031 0.000 1.064 27 K CA -0.207 56.090 56.287 0.018 0.000 0.884 27 K CB 0.376 32.882 32.500 0.010 0.000 1.166 27 K HN 0.473 nan 8.250 nan 0.000 0.512 28 R N 0.588 121.102 120.500 0.024 0.000 2.052 28 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 28 R C 0.137 176.462 176.300 0.042 0.000 1.145 28 R CA 1.606 57.728 56.100 0.037 0.000 0.952 28 R CB -0.130 30.187 30.300 0.028 0.000 0.847 28 R HN 0.484 nan 8.270 nan 0.000 0.431 29 D N 1.146 121.540 120.400 -0.011 0.000 2.663 29 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 29 D C -0.223 176.079 176.300 0.004 0.000 1.218 29 D CA 0.363 54.323 54.000 -0.067 0.000 0.846 29 D CB 0.477 41.187 40.800 -0.150 0.000 1.014 29 D HN 0.429 nan 8.370 nan 0.000 0.476 30 G N -0.240 108.600 108.800 0.066 0.000 2.509 30 G HA2 0.233 4.193 3.960 -0.000 0.000 0.328 30 G HA3 0.233 4.193 3.960 -0.000 0.000 0.328 30 G C -0.327 174.634 174.900 0.102 0.000 1.194 30 G CA -0.907 44.232 45.100 0.065 0.000 0.967 30 G HN 0.027 nan 8.290 nan 0.000 0.488 31 K N 0.744 121.158 120.400 0.025 0.000 2.367 31 K HA 0.022 4.342 4.320 -0.000 0.000 0.275 31 K C -0.084 176.523 176.600 0.012 0.000 1.125 31 K CA -0.027 56.227 56.287 -0.054 0.000 1.133 31 K CB -0.276 32.184 32.500 -0.067 0.000 0.875 31 K HN 0.496 nan 8.250 nan 0.000 0.467 32 Y N 2.453 122.790 120.300 0.062 0.000 2.282 32 Y HA 0.262 4.812 4.550 -0.000 0.000 0.335 32 Y C 1.070 176.988 175.900 0.030 0.000 1.335 32 Y CA -0.950 57.176 58.100 0.044 0.000 1.529 32 Y CB 0.347 38.849 38.460 0.071 0.000 1.429 32 Y HN 0.308 nan 8.280 nan 0.000 0.563 33 I N -0.799 119.934 120.570 0.271 0.000 2.685 33 I HA 0.133 4.303 4.170 -0.000 0.000 0.251 33 I C -0.012 176.274 176.117 0.282 0.000 1.102 33 I CA 0.616 62.021 61.300 0.175 0.000 1.442 33 I CB 0.283 38.308 38.000 0.042 0.000 1.194 33 I HN 0.707 nan 8.210 nan 0.000 0.448 34 E N 1.721 122.112 120.200 0.318 0.000 2.378 34 E HA 0.147 4.497 4.350 -0.000 0.000 0.282 34 E C -0.638 176.080 176.600 0.196 0.000 0.910 34 E CA -0.578 56.016 56.400 0.324 0.000 0.816 34 E CB 1.050 30.963 29.700 0.356 0.000 1.359 34 E HN 0.019 nan 8.360 nan 0.000 0.397 35 K N 5.619 126.083 120.400 0.107 0.000 2.448 35 K HA 0.137 4.457 4.320 -0.000 0.000 0.278 35 K C 0.003 176.593 176.600 -0.016 0.000 1.009 35 K CA -0.004 56.186 56.287 -0.162 0.000 0.995 35 K CB 0.329 32.679 32.500 -0.250 0.000 0.917 35 K HN 0.629 nan 8.250 nan 0.000 0.481 36 I N 1.091 121.636 120.570 -0.041 0.000 2.926 36 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 36 I C -0.206 175.856 176.117 -0.092 0.000 1.463 36 I CA -0.531 60.756 61.300 -0.021 0.000 0.892 36 I CB 0.833 38.861 38.000 0.045 0.000 1.874 36 I HN 0.853 nan 8.210 nan 0.000 0.620 37 G N 2.561 111.266 108.800 -0.158 0.000 2.663 37 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 37 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 37 G C -1.212 173.546 174.900 -0.236 0.000 1.246 37 G CA -0.368 44.512 45.100 -0.367 0.000 0.795 37 G HN 0.859 nan 8.290 nan 0.000 0.627 38 Y N -1.474 118.848 120.300 0.038 0.000 2.602 38 Y HA 0.881 5.431 4.550 -0.000 0.000 0.342 38 Y C -0.467 175.553 175.900 0.201 0.000 1.029 38 Y CA -2.296 55.861 58.100 0.095 0.000 1.080 38 Y CB 1.466 39.956 38.460 0.050 0.000 1.284 38 Y HN 1.316 nan 8.280 nan 0.000 0.485 39 Y N 1.268 121.781 120.300 0.354 0.000 2.457 39 Y HA 0.564 5.114 4.550 -0.000 0.000 0.343 39 Y C -2.049 174.045 175.900 0.323 0.000 0.994 39 Y CA -2.125 56.175 58.100 0.334 0.000 1.031 39 Y CB 2.083 40.718 38.460 0.292 0.000 1.246 39 Y HN 0.822 nan 8.280 nan 0.000 0.449 40 D N 7.543 127.846 120.400 -0.161 0.000 2.481 40 D HA 0.470 5.110 4.640 -0.000 0.000 0.246 40 D C -2.465 173.477 176.300 -0.597 0.000 1.109 40 D CA -2.550 51.183 54.000 -0.446 0.000 0.845 40 D CB 2.706 43.391 40.800 -0.192 0.000 1.160 40 D HN 0.291 nan 8.370 nan 0.000 0.534 41 P HA -0.154 nan 4.420 nan 0.000 0.212 41 P C 1.146 178.339 177.300 -0.179 0.000 1.178 41 P CA 1.391 64.315 63.100 -0.293 0.000 0.915 41 P CB 0.168 31.777 31.700 -0.152 0.000 0.788 42 R N -0.155 120.214 120.500 -0.218 0.000 2.159 42 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 42 R C 0.444 176.621 176.300 -0.206 0.000 1.131 42 R CA 0.890 56.883 56.100 -0.179 0.000 0.982 42 R CB -0.869 29.340 30.300 -0.152 0.000 0.868 42 R HN 0.250 nan 8.270 nan 0.000 0.453 43 K N 0.178 120.448 120.400 -0.216 0.000 3.372 43 K HA -0.135 4.185 4.320 -0.000 0.000 0.272 43 K C 0.648 177.189 176.600 -0.098 0.000 1.037 43 K CA 0.748 56.910 56.287 -0.209 0.000 0.777 43 K CB -1.651 30.464 32.500 -0.641 0.000 1.347 43 K HN 0.474 nan 8.250 nan 0.000 0.460 44 T N -3.164 111.370 114.554 -0.033 0.000 3.023 44 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 44 T C 1.042 175.777 174.700 0.058 0.000 1.093 44 T CA 1.091 63.194 62.100 0.005 0.000 1.129 44 T CB -0.187 68.694 68.868 0.021 0.000 0.899 44 T HN 0.503 nan 8.240 nan 0.000 0.491 45 T N -0.316 114.310 114.554 0.120 0.000 2.918 45 T HA 0.489 4.839 4.350 -0.000 0.000 0.286 45 T C -2.071 172.775 174.700 0.243 0.000 1.026 45 T CA -2.063 60.128 62.100 0.151 0.000 1.031 45 T CB 2.111 71.067 68.868 0.147 0.000 1.046 45 T HN -0.179 nan 8.240 nan 0.000 0.479 46 P HA 0.008 nan 4.420 nan 0.000 0.222 46 P C 0.003 177.460 177.300 0.261 0.000 1.147 46 P CA 0.840 64.085 63.100 0.243 0.000 0.790 46 P CB 0.054 31.838 31.700 0.140 0.000 0.780 47 D N 0.494 121.010 120.400 0.192 0.000 2.557 47 D HA 0.060 4.700 4.640 -0.000 0.000 0.236 47 D C 0.723 177.145 176.300 0.204 0.000 1.154 47 D CA -0.506 53.565 54.000 0.118 0.000 0.985 47 D CB -0.467 40.394 40.800 0.100 0.000 1.010 47 D HN 0.292 nan 8.370 nan 0.000 0.516 48 W N 2.981 124.363 121.300 0.137 0.000 3.330 48 W HA 0.382 5.042 4.660 -0.000 0.000 0.348 48 W C -0.943 175.726 176.519 0.251 0.000 1.205 48 W CA -0.545 56.900 57.345 0.166 0.000 1.841 48 W CB -0.040 29.493 29.460 0.121 0.000 1.084 48 W HN 0.087 nan 8.180 nan 0.000 0.665 49 L N 1.615 122.746 121.223 -0.154 0.000 2.666 49 L HA 0.509 4.849 4.340 -0.000 0.000 0.259 49 L C -1.366 175.339 176.870 -0.274 0.000 0.919 49 L CA -0.873 53.854 54.840 -0.189 0.000 0.927 49 L CB 1.875 43.611 42.059 -0.538 0.000 1.423 49 L HN -0.022 nan 8.230 nan 0.000 0.426 50 K N 3.063 123.259 120.400 -0.339 0.000 2.508 50 K HA 0.796 5.116 4.320 -0.000 0.000 0.260 50 K C -1.388 175.007 176.600 -0.341 0.000 0.949 50 K CA -0.610 55.440 56.287 -0.396 0.000 0.834 50 K CB 2.511 34.669 32.500 -0.571 0.000 1.365 50 K HN 0.419 nan 8.250 nan 0.000 0.437 51 V N 0.269 120.039 119.914 -0.240 0.000 3.177 51 V HA 0.072 4.192 4.120 -0.000 0.000 0.220 51 V C -0.881 175.135 176.094 -0.130 0.000 1.395 51 V CA 0.198 62.394 62.300 -0.174 0.000 1.317 51 V CB 0.361 32.101 31.823 -0.138 0.000 1.148 51 V HN 1.007 nan 8.190 nan 0.000 0.499 52 D N 0.711 121.041 120.400 -0.118 0.000 2.990 52 D HA -0.138 4.502 4.640 -0.000 0.000 0.245 52 D C 1.204 177.458 176.300 -0.077 0.000 1.120 52 D CA 0.862 54.808 54.000 -0.089 0.000 0.838 52 D CB -0.762 39.992 40.800 -0.078 0.000 1.000 52 D HN 0.505 nan 8.370 nan 0.000 0.420 53 V N -0.808 119.052 119.914 -0.090 0.000 2.313 53 V HA -0.371 3.749 4.120 -0.000 0.000 0.253 53 V C 2.212 178.257 176.094 -0.082 0.000 1.070 53 V CA 1.975 64.214 62.300 -0.101 0.000 1.057 53 V CB -0.190 31.568 31.823 -0.109 0.000 0.653 53 V HN 0.346 nan 8.190 nan 0.000 0.450 54 E N 0.314 120.472 120.200 -0.070 0.000 2.136 54 E HA -0.275 4.075 4.350 -0.000 0.000 0.208 54 E C 2.410 178.975 176.600 -0.059 0.000 1.035 54 E CA 2.256 58.618 56.400 -0.062 0.000 0.838 54 E CB -0.375 29.288 29.700 -0.062 0.000 0.748 54 E HN 0.633 nan 8.360 nan 0.000 0.459 55 R N -0.249 120.215 120.500 -0.060 0.000 2.080 55 R HA 0.088 4.428 4.340 -0.000 0.000 0.222 55 R C 2.359 178.672 176.300 0.020 0.000 1.107 55 R CA 0.863 56.922 56.100 -0.069 0.000 0.980 55 R CB -0.508 29.758 30.300 -0.057 0.000 0.879 55 R HN 0.137 nan 8.270 nan 0.000 0.439 56 A N 1.510 124.353 122.820 0.039 0.000 1.917 56 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 56 A C 2.167 179.774 177.584 0.038 0.000 1.182 56 A CA 1.591 53.671 52.037 0.071 0.000 0.633 56 A CB -0.432 18.539 19.000 -0.047 0.000 0.819 56 A HN 0.260 nan 8.150 nan 0.000 0.448 57 R N -2.518 117.958 120.500 -0.039 0.000 2.148 57 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 57 R C 2.031 178.318 176.300 -0.022 0.000 1.088 57 R CA 1.141 57.205 56.100 -0.059 0.000 0.985 57 R CB -0.453 29.797 30.300 -0.083 0.000 0.880 57 R HN 0.754 nan 8.270 nan 0.000 0.451 58 Y N 0.311 120.522 120.300 -0.149 0.000 2.030 58 Y HA -0.342 4.208 4.550 -0.000 0.000 0.274 58 Y C 1.806 177.633 175.900 -0.122 0.000 1.153 58 Y CA 1.728 59.675 58.100 -0.255 0.000 1.115 58 Y CB -0.434 37.679 38.460 -0.579 0.000 0.969 58 Y HN 0.039 nan 8.280 nan 0.000 0.488 59 W N 0.508 121.841 121.300 0.055 0.000 2.315 59 W HA -0.292 4.368 4.660 -0.000 0.000 0.323 59 W C 2.409 178.875 176.519 -0.087 0.000 1.233 59 W CA 1.234 58.575 57.345 -0.007 0.000 1.267 59 W CB -0.742 28.787 29.460 0.114 0.000 1.160 59 W HN 0.114 nan 8.180 nan 0.000 0.474 60 L N -0.102 121.248 121.223 0.211 0.000 2.081 60 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 60 L C 2.620 179.517 176.870 0.045 0.000 1.080 60 L CA 1.505 56.415 54.840 0.116 0.000 0.754 60 L CB -1.409 40.709 42.059 0.099 0.000 0.893 60 L HN 0.042 nan 8.230 nan 0.000 0.433 61 S N -0.081 115.600 115.700 -0.031 0.000 2.370 61 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 61 S C 1.915 176.444 174.600 -0.117 0.000 1.033 61 S CA 1.489 59.630 58.200 -0.097 0.000 1.011 61 S CB -0.151 62.939 63.200 -0.183 0.000 0.852 61 S HN 0.205 nan 8.310 nan 0.000 0.457 62 V N 0.397 120.210 119.914 -0.170 0.000 2.667 62 V HA 0.235 4.355 4.120 -0.000 0.000 0.252 62 V C 1.381 177.486 176.094 0.019 0.000 1.065 62 V CA 0.950 63.187 62.300 -0.104 0.000 1.083 62 V CB -0.733 31.035 31.823 -0.092 0.000 0.692 62 V HN 0.781 nan 8.190 nan 0.000 0.468 63 G N -0.031 108.803 108.800 0.055 0.000 2.604 63 G HA2 0.316 4.276 3.960 -0.000 0.000 0.225 63 G HA3 0.316 4.276 3.960 -0.000 0.000 0.225 63 G C -0.400 174.532 174.900 0.055 0.000 1.059 63 G CA -0.257 44.874 45.100 0.051 0.000 1.203 63 G HN 0.978 nan 8.290 nan 0.000 0.630 64 A N 1.225 124.082 122.820 0.062 0.000 2.815 64 A HA 0.745 5.065 4.320 -0.000 0.000 0.318 64 A C 0.165 177.766 177.584 0.027 0.000 1.186 64 A CA -0.460 51.589 52.037 0.020 0.000 0.754 64 A CB 0.855 19.844 19.000 -0.020 0.000 1.151 64 A HN 0.641 nan 8.150 nan 0.000 0.452 65 Q N 2.700 122.512 119.800 0.020 0.000 2.308 65 Q HA 0.155 4.495 4.340 -0.000 0.000 0.313 65 Q C -2.067 173.944 176.000 0.019 0.000 1.075 65 Q CA 0.228 56.046 55.803 0.025 0.000 0.995 65 Q CB 0.573 29.318 28.738 0.011 0.000 1.107 65 Q HN 0.553 nan 8.270 nan 0.000 0.380 66 P HA 0.237 nan 4.420 nan 0.000 0.284 66 P C -0.771 176.541 177.300 0.020 0.000 1.287 66 P CA -0.585 62.538 63.100 0.039 0.000 0.824 66 P CB 1.064 32.820 31.700 0.093 0.000 1.180 67 T N 0.031 114.591 114.554 0.010 0.000 2.788 67 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 67 T C 1.265 175.962 174.700 -0.005 0.000 1.007 67 T CA -0.198 61.900 62.100 -0.004 0.000 1.005 67 T CB 0.104 68.962 68.868 -0.016 0.000 1.012 67 T HN 0.371 nan 8.240 nan 0.000 0.530 68 D N 1.049 121.441 120.400 -0.014 0.000 2.078 68 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 68 D C 2.143 178.430 176.300 -0.021 0.000 0.990 68 D CA 1.563 55.551 54.000 -0.020 0.000 0.827 68 D CB -0.160 40.628 40.800 -0.020 0.000 0.975 68 D HN 0.507 nan 8.370 nan 0.000 0.451 69 T N 1.413 115.952 114.554 -0.024 0.000 2.674 69 T HA -0.120 4.229 4.350 -0.000 0.000 0.265 69 T C 2.099 176.778 174.700 -0.036 0.000 1.039 69 T CA 1.524 63.605 62.100 -0.033 0.000 1.150 69 T CB -0.399 68.447 68.868 -0.037 0.000 0.864 69 T HN 0.183 nan 8.240 nan 0.000 0.427 70 A N 2.103 124.910 122.820 -0.021 0.000 1.869 70 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 70 A C 2.287 179.888 177.584 0.028 0.000 1.203 70 A CA 2.390 54.426 52.037 -0.002 0.000 0.638 70 A CB -0.867 18.140 19.000 0.011 0.000 0.831 70 A HN 0.476 nan 8.150 nan 0.000 0.450 71 R N -0.383 120.148 120.500 0.052 0.000 2.113 71 R HA -0.254 4.086 4.340 -0.000 0.000 0.244 71 R C 2.475 178.827 176.300 0.087 0.000 1.142 71 R CA 2.117 58.283 56.100 0.110 0.000 0.953 71 R CB -0.412 29.905 30.300 0.029 0.000 0.860 71 R HN 0.617 nan 8.270 nan 0.000 0.438 72 R N 0.619 121.126 120.500 0.013 0.000 2.112 72 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 72 R C 2.317 178.614 176.300 -0.003 0.000 1.137 72 R CA 2.216 58.312 56.100 -0.006 0.000 0.944 72 R CB -0.505 29.775 30.300 -0.034 0.000 0.857 72 R HN 0.360 nan 8.270 nan 0.000 0.435 73 L N 0.720 121.916 121.223 -0.045 0.000 2.017 73 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 73 L C 2.613 179.472 176.870 -0.019 0.000 1.073 73 L CA 1.165 55.956 54.840 -0.081 0.000 0.745 73 L CB -0.489 41.476 42.059 -0.157 0.000 0.894 73 L HN 0.301 nan 8.230 nan 0.000 0.432 74 L N -0.420 120.829 121.223 0.044 0.000 2.127 74 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 74 L C 2.783 179.739 176.870 0.142 0.000 1.089 74 L CA 1.163 56.042 54.840 0.065 0.000 0.757 74 L CB -0.573 41.552 42.059 0.109 0.000 0.899 74 L HN 0.308 nan 8.230 nan 0.000 0.434 75 R N 0.137 120.775 120.500 0.229 0.000 2.075 75 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 75 R C 2.343 178.704 176.300 0.102 0.000 1.126 75 R CA 1.287 57.529 56.100 0.237 0.000 0.963 75 R CB -0.061 30.314 30.300 0.126 0.000 0.858 75 R HN 0.397 nan 8.270 nan 0.000 0.435 76 Q N -0.473 119.352 119.800 0.041 0.000 2.170 76 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 76 Q C 2.056 178.036 176.000 -0.033 0.000 0.976 76 Q CA 1.493 57.297 55.803 0.001 0.000 0.858 76 Q CB -0.067 28.659 28.738 -0.020 0.000 0.907 76 Q HN 0.449 nan 8.270 nan 0.000 0.433 77 A N 0.259 123.049 122.820 -0.050 0.000 1.933 77 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 77 A C 1.506 179.056 177.584 -0.056 0.000 1.175 77 A CA 1.422 53.410 52.037 -0.081 0.000 0.628 77 A CB -0.449 18.492 19.000 -0.099 0.000 0.814 77 A HN 0.501 nan 8.150 nan 0.000 0.444 78 G N -2.025 106.763 108.800 -0.019 0.000 2.309 78 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.183 78 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.183 78 G C 0.508 175.376 174.900 -0.053 0.000 1.063 78 G CA 0.193 45.290 45.100 -0.004 0.000 0.768 78 G HN 0.630 nan 8.290 nan 0.000 0.490 79 V N -0.767 119.078 119.914 -0.116 0.000 2.453 79 V HA 0.053 4.173 4.120 -0.000 0.000 0.247 79 V C 2.125 177.970 176.094 -0.416 0.000 1.048 79 V CA 2.281 64.358 62.300 -0.372 0.000 1.049 79 V CB -0.493 30.893 31.823 -0.728 0.000 0.672 79 V HN 0.474 nan 8.190 nan 0.000 0.457 80 F N -1.028 118.915 119.950 -0.011 0.000 2.678 80 F HA 0.356 4.883 4.527 0.000 0.000 0.305 80 F C 1.267 177.061 175.800 -0.010 0.000 1.090 80 F CA -0.492 57.503 58.000 -0.008 0.000 1.272 80 F CB -0.063 38.932 39.000 -0.008 0.000 1.060 80 F HN -0.160 nan 8.300 nan 0.000 0.576 81 R N 3.347 123.932 120.500 0.142 0.000 2.498 81 R HA 0.001 4.341 4.340 -0.000 0.000 0.334 81 R C 0.031 176.362 176.300 0.051 0.000 1.106 81 R CA 0.009 56.158 56.100 0.082 0.000 0.995 81 R CB -0.147 30.182 30.300 0.049 0.000 0.989 81 R HN 0.394 nan 8.270 nan 0.000 0.455 82 Q N 3.133 122.965 119.800 0.054 0.000 2.673 82 Q HA 0.208 4.548 4.340 -0.000 0.000 0.224 82 Q C -0.727 175.287 176.000 0.023 0.000 1.226 82 Q CA -0.518 55.306 55.803 0.035 0.000 1.019 82 Q CB 1.123 29.885 28.738 0.039 0.000 1.312 82 Q HN 0.337 nan 8.270 nan 0.000 0.566 83 E N 0.000 120.210 120.200 0.016 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.011 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440