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 3oto_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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 V N 5.905 125.804 119.914 -0.024 0.000 2.434 2 V HA 0.221 4.340 4.120 -0.000 0.000 0.281 2 V C -0.173 175.867 176.094 -0.090 0.000 1.005 2 V CA 0.982 63.240 62.300 -0.070 0.000 1.089 2 V CB 0.287 32.060 31.823 -0.083 0.000 0.978 2 V HN 0.891 nan 8.190 nan 0.000 0.474 3 K N 6.040 126.375 120.400 -0.108 0.000 2.416 3 K HA 0.655 4.975 4.320 -0.000 0.000 0.244 3 K C -0.668 175.846 176.600 -0.144 0.000 1.044 3 K CA -0.917 55.312 56.287 -0.097 0.000 0.972 3 K CB 1.828 34.285 32.500 -0.072 0.000 1.286 3 K HN 0.617 nan 8.250 nan 0.000 0.500 4 I N 2.876 123.380 120.570 -0.111 0.000 2.714 4 I HA 0.193 4.363 4.170 -0.000 0.000 0.276 4 I C -0.143 175.906 176.117 -0.114 0.000 1.196 4 I CA -0.503 60.720 61.300 -0.128 0.000 1.068 4 I CB 0.911 38.858 38.000 -0.088 0.000 1.291 4 I HN 0.568 nan 8.210 nan 0.000 0.530 5 R N 3.605 124.029 120.500 -0.126 0.000 2.917 5 R HA 0.849 5.189 4.340 -0.000 0.000 0.220 5 R C -0.925 175.285 176.300 -0.151 0.000 1.485 5 R CA -0.866 55.158 56.100 -0.127 0.000 1.037 5 R CB 0.586 30.824 30.300 -0.103 0.000 1.929 5 R HN 0.064 nan 8.270 nan 0.000 0.526 6 L N -0.628 120.497 121.223 -0.164 0.000 2.332 6 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 6 L C -0.788 176.029 176.870 -0.089 0.000 1.016 6 L CA -0.541 54.205 54.840 -0.157 0.000 0.809 6 L CB 1.984 43.848 42.059 -0.326 0.000 1.280 6 L HN 0.905 nan 8.230 nan 0.000 0.447 7 A N 1.249 124.034 122.820 -0.059 0.000 2.414 7 A HA 0.547 4.867 4.320 -0.000 0.000 0.286 7 A C -0.628 176.895 177.584 -0.102 0.000 1.073 7 A CA -0.652 51.321 52.037 -0.106 0.000 0.727 7 A CB 0.846 19.683 19.000 -0.272 0.000 1.215 7 A HN 0.607 nan 8.150 nan 0.000 0.430 8 R N 2.491 123.076 120.500 0.141 0.000 2.404 8 R HA 0.300 4.640 4.340 -0.000 0.000 0.315 8 R C -0.697 175.762 176.300 0.266 0.000 1.032 8 R CA 0.480 56.657 56.100 0.127 0.000 0.992 8 R CB -0.027 30.363 30.300 0.150 0.000 0.959 8 R HN 0.793 nan 8.270 nan 0.000 0.428 9 F N 2.246 122.213 119.950 0.027 0.000 2.746 9 F HA 0.182 4.709 4.527 -0.000 0.000 0.320 9 F C 1.677 177.495 175.800 0.030 0.000 1.097 9 F CA -0.619 57.408 58.000 0.045 0.000 1.195 9 F CB 1.014 40.060 39.000 0.076 0.000 1.056 9 F HN 0.746 nan 8.300 nan 0.000 0.562 10 G N 1.144 110.046 108.800 0.169 0.000 2.572 10 G HA2 0.212 4.172 3.960 -0.000 0.000 0.144 10 G HA3 0.212 4.172 3.960 -0.000 0.000 0.144 10 G C 0.012 174.966 174.900 0.091 0.000 1.747 10 G CA 0.796 45.981 45.100 0.142 0.000 1.007 10 G HN 0.309 nan 8.290 nan 0.000 0.452 11 S N -2.795 112.930 115.700 0.041 0.000 2.643 11 S HA 0.329 4.799 4.470 -0.000 0.000 0.266 11 S C -0.797 173.795 174.600 -0.013 0.000 1.130 11 S CA -0.673 57.539 58.200 0.021 0.000 0.817 11 S CB 1.266 64.486 63.200 0.034 0.000 1.107 11 S HN 0.660 nan 8.310 nan 0.000 0.471 12 K N 1.218 121.601 120.400 -0.029 0.000 2.320 12 K HA -0.057 4.263 4.320 -0.000 0.000 0.269 12 K C -0.280 176.300 176.600 -0.033 0.000 1.182 12 K CA 0.767 56.990 56.287 -0.106 0.000 1.190 12 K CB -0.763 31.703 32.500 -0.058 0.000 0.850 12 K HN 0.729 nan 8.250 nan 0.000 0.467 13 H N 0.409 119.475 119.070 -0.006 0.000 3.132 13 H HA -0.178 4.378 4.556 -0.000 0.000 0.237 13 H C -0.644 174.664 175.328 -0.034 0.000 1.189 13 H CA 1.013 57.051 56.048 -0.016 0.000 1.129 13 H CB -1.385 28.372 29.762 -0.009 0.000 1.225 13 H HN 0.680 nan 8.280 nan 0.000 0.323 14 N N 0.739 119.458 118.700 0.033 0.000 2.672 14 N HA 0.149 4.889 4.740 -0.000 0.000 0.295 14 N C -2.871 172.571 175.510 -0.114 0.000 1.924 14 N CA -1.349 51.691 53.050 -0.016 0.000 0.851 14 N CB 0.803 39.326 38.487 0.060 0.000 1.281 14 N HN 0.022 nan 8.380 nan 0.000 0.494 15 P HA 0.147 nan 4.420 nan 0.000 0.271 15 P C -0.983 175.968 177.300 -0.582 0.000 1.226 15 P CA 0.358 63.252 63.100 -0.342 0.000 0.765 15 P CB 0.529 32.043 31.700 -0.309 0.000 0.835 16 H N 1.667 120.554 119.070 -0.305 0.000 2.667 16 H HA 0.454 5.010 4.556 -0.000 0.000 0.353 16 H C -0.443 174.731 175.328 -0.257 0.000 1.072 16 H CA -0.266 55.667 56.048 -0.193 0.000 1.214 16 H CB 1.043 30.805 29.762 0.000 0.000 1.600 16 H HN 0.329 nan 8.280 nan 0.000 0.527 17 Y N 0.572 121.036 120.300 0.272 0.000 2.534 17 Y HA 0.522 5.072 4.550 -0.000 0.000 0.329 17 Y C 0.401 176.341 175.900 0.067 0.000 1.154 17 Y CA -1.056 57.108 58.100 0.106 0.000 1.192 17 Y CB 1.270 39.788 38.460 0.097 0.000 1.275 17 Y HN 0.316 nan 8.280 nan 0.000 0.491 18 R N 1.986 122.482 120.500 -0.006 0.000 2.272 18 R HA 0.393 4.733 4.340 -0.000 0.000 0.323 18 R C -1.160 175.071 176.300 -0.114 0.000 1.002 18 R CA -0.511 55.554 56.100 -0.058 0.000 0.900 18 R CB 0.602 30.767 30.300 -0.224 0.000 1.151 18 R HN 0.652 nan 8.270 nan 0.000 0.507 19 I N 3.318 123.872 120.570 -0.026 0.000 2.872 19 I HA -0.110 4.060 4.170 -0.000 0.000 0.287 19 I C 0.300 176.309 176.117 -0.180 0.000 1.197 19 I CA 0.791 62.035 61.300 -0.093 0.000 1.390 19 I CB 0.146 38.111 38.000 -0.058 0.000 1.400 19 I HN 0.222 nan 8.210 nan 0.000 0.544 20 V N 7.524 127.294 119.914 -0.239 0.000 2.971 20 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 20 V C -0.665 175.250 176.094 -0.298 0.000 1.130 20 V CA -0.582 61.501 62.300 -0.362 0.000 0.964 20 V CB 2.598 34.075 31.823 -0.576 0.000 1.029 20 V HN 0.250 nan 8.190 nan 0.000 0.427 21 V N 5.396 125.101 119.914 -0.350 0.000 2.288 21 V HA 0.566 4.686 4.120 -0.000 0.000 0.266 21 V C 0.238 176.122 176.094 -0.349 0.000 1.048 21 V CA 0.339 62.367 62.300 -0.454 0.000 0.842 21 V CB 0.774 32.060 31.823 -0.895 0.000 1.064 21 V HN 1.032 nan 8.190 nan 0.000 0.472 22 T N 2.209 116.630 114.554 -0.221 0.000 2.906 22 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 22 T C -0.873 173.769 174.700 -0.098 0.000 1.061 22 T CA -0.668 61.371 62.100 -0.102 0.000 1.000 22 T CB 1.808 70.686 68.868 0.018 0.000 1.103 22 T HN 0.591 nan 8.240 nan 0.000 0.486 23 D N 2.146 122.511 120.400 -0.058 0.000 2.425 23 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 23 D C 1.495 177.779 176.300 -0.027 0.000 1.147 23 D CA 0.460 54.435 54.000 -0.041 0.000 0.879 23 D CB 1.434 42.223 40.800 -0.017 0.000 1.179 23 D HN 0.720 nan 8.370 nan 0.000 0.456 24 A N 5.592 128.394 122.820 -0.029 0.000 1.940 24 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 24 A C 2.061 179.638 177.584 -0.011 0.000 1.190 24 A CA 1.900 53.923 52.037 -0.023 0.000 0.647 24 A CB -0.288 18.699 19.000 -0.020 0.000 0.821 24 A HN 0.662 nan 8.150 nan 0.000 0.457 25 R N -0.678 119.819 120.500 -0.006 0.000 2.177 25 R HA -0.065 4.275 4.340 -0.000 0.000 0.221 25 R C 1.291 177.595 176.300 0.006 0.000 1.110 25 R CA 1.216 57.316 56.100 0.001 0.000 0.875 25 R CB -0.678 29.624 30.300 0.003 0.000 0.810 25 R HN 0.600 nan 8.270 nan 0.000 0.437 26 R N 2.685 123.190 120.500 0.010 0.000 3.058 26 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 26 R C -0.499 175.816 176.300 0.024 0.000 0.791 26 R CA 0.662 56.773 56.100 0.018 0.000 1.034 26 R CB 0.045 30.358 30.300 0.023 0.000 0.950 26 R HN 0.350 nan 8.270 nan 0.000 0.386 27 K N 3.915 124.332 120.400 0.028 0.000 2.505 27 K HA -0.205 4.115 4.320 -0.000 0.000 0.272 27 K C 1.042 177.672 176.600 0.049 0.000 0.963 27 K CA 0.676 56.984 56.287 0.035 0.000 0.932 27 K CB 0.300 32.823 32.500 0.039 0.000 0.924 27 K HN 0.765 nan 8.250 nan 0.000 0.520 28 R N 0.728 121.259 120.500 0.051 0.000 2.073 28 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 28 R C 0.329 176.683 176.300 0.090 0.000 1.120 28 R CA 1.647 57.778 56.100 0.052 0.000 0.967 28 R CB -0.118 30.205 30.300 0.038 0.000 0.862 28 R HN 0.689 nan 8.270 nan 0.000 0.436 29 D N 0.803 121.279 120.400 0.127 0.000 2.342 29 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 29 D C 0.474 176.917 176.300 0.238 0.000 1.101 29 D CA 0.375 54.511 54.000 0.227 0.000 0.837 29 D CB 0.861 41.818 40.800 0.261 0.000 0.938 29 D HN 0.431 nan 8.370 nan 0.000 0.508 30 G N 0.599 109.488 108.800 0.149 0.000 2.532 30 G HA2 0.169 4.129 3.960 -0.000 0.000 0.291 30 G HA3 0.169 4.129 3.960 -0.000 0.000 0.291 30 G C 0.290 175.236 174.900 0.076 0.000 1.349 30 G CA -0.487 44.670 45.100 0.095 0.000 1.038 30 G HN -0.048 nan 8.290 nan 0.000 0.518 31 K N -1.226 119.166 120.400 -0.013 0.000 2.370 31 K HA 0.131 4.451 4.320 -0.000 0.000 0.263 31 K C -0.727 175.856 176.600 -0.029 0.000 0.983 31 K CA 0.739 56.951 56.287 -0.125 0.000 0.873 31 K CB 0.004 32.452 32.500 -0.087 0.000 0.979 31 K HN 0.656 nan 8.250 nan 0.000 0.529 32 Y N -2.854 117.464 120.300 0.030 0.000 2.638 32 Y HA 0.256 4.806 4.550 -0.000 0.000 0.334 32 Y C 0.063 175.958 175.900 -0.009 0.000 1.182 32 Y CA -1.193 56.904 58.100 -0.005 0.000 1.102 32 Y CB 0.422 38.876 38.460 -0.011 0.000 1.343 32 Y HN 0.360 nan 8.280 nan 0.000 0.463 33 I N 0.880 121.578 120.570 0.213 0.000 2.761 33 I HA 0.068 4.238 4.170 -0.000 0.000 0.261 33 I C 0.280 176.515 176.117 0.196 0.000 1.198 33 I CA 1.447 62.822 61.300 0.125 0.000 1.482 33 I CB 0.191 38.159 38.000 -0.053 0.000 1.100 33 I HN 0.726 nan 8.210 nan 0.000 0.445 34 E N 0.775 121.086 120.200 0.185 0.000 0.000 34 E HA 0.141 4.491 4.350 -0.000 0.000 0.000 34 E C -1.125 175.414 176.600 -0.102 0.000 0.000 34 E CA -0.678 55.820 56.400 0.162 0.000 0.000 34 E CB 1.163 31.017 29.700 0.258 0.000 0.000 34 E HN -0.082 nan 8.360 nan 0.000 0.000 35 K N 4.229 124.586 120.400 -0.072 0.000 2.118 35 K HA 0.435 4.755 4.320 -0.000 0.000 0.264 35 K C 0.548 177.132 176.600 -0.027 0.000 1.000 35 K CA -0.168 56.004 56.287 -0.192 0.000 0.929 35 K CB 0.645 33.108 32.500 -0.063 0.000 1.021 35 K HN 0.589 nan 8.250 nan 0.000 0.463 36 I N -1.213 119.335 120.570 -0.037 0.000 4.481 36 I HA 0.411 4.581 4.170 -0.000 0.000 0.353 36 I C 0.119 176.235 176.117 -0.002 0.000 1.296 36 I CA -0.633 60.678 61.300 0.019 0.000 1.228 36 I CB 1.079 39.103 38.000 0.042 0.000 1.725 36 I HN 0.660 nan 8.210 nan 0.000 0.608 37 G N 1.371 110.178 108.800 0.011 0.000 2.328 37 G HA2 0.455 4.415 3.960 -0.000 0.000 0.295 37 G HA3 0.455 4.415 3.960 -0.000 0.000 0.295 37 G C -2.138 172.829 174.900 0.111 0.000 1.413 37 G CA -0.481 44.612 45.100 -0.012 0.000 0.817 37 G HN 0.332 nan 8.290 nan 0.000 0.546 38 Y N -1.482 118.858 120.300 0.067 0.000 2.524 38 Y HA 0.841 5.391 4.550 -0.000 0.000 0.347 38 Y C -1.308 174.729 175.900 0.230 0.000 1.005 38 Y CA -1.971 56.209 58.100 0.134 0.000 1.025 38 Y CB 1.976 40.504 38.460 0.113 0.000 1.275 38 Y HN 0.850 nan 8.280 nan 0.000 0.460 39 Y N 2.178 122.670 120.300 0.321 0.000 2.391 39 Y HA 0.549 5.099 4.550 -0.000 0.000 0.341 39 Y C -1.755 174.399 175.900 0.423 0.000 0.965 39 Y CA -1.059 57.233 58.100 0.320 0.000 1.067 39 Y CB 1.869 40.486 38.460 0.261 0.000 1.199 39 Y HN 0.850 nan 8.280 nan 0.000 0.450 40 D N 7.735 127.953 120.400 -0.304 0.000 2.471 40 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 40 D C -2.475 173.455 176.300 -0.617 0.000 1.116 40 D CA -2.675 51.175 54.000 -0.250 0.000 0.853 40 D CB 2.409 43.294 40.800 0.142 0.000 1.123 40 D HN 0.302 nan 8.370 nan 0.000 0.540 41 P HA 0.044 nan 4.420 nan 0.000 0.225 41 P C 0.716 177.893 177.300 -0.205 0.000 1.156 41 P CA 0.596 63.572 63.100 -0.208 0.000 0.787 41 P CB 0.304 32.138 31.700 0.224 0.000 0.802 42 R N -0.386 119.986 120.500 -0.214 0.000 2.334 42 R HA 0.147 4.487 4.340 -0.000 0.000 0.220 42 R C -0.059 176.107 176.300 -0.223 0.000 0.917 42 R CA -0.242 55.750 56.100 -0.180 0.000 1.073 42 R CB -0.364 29.860 30.300 -0.127 0.000 1.056 42 R HN -0.033 nan 8.270 nan 0.000 0.506 43 K N 1.206 121.416 120.400 -0.315 0.000 4.444 43 K HA -0.171 4.149 4.320 -0.000 0.000 0.281 43 K C 0.688 177.213 176.600 -0.124 0.000 0.817 43 K CA 1.135 57.204 56.287 -0.363 0.000 0.793 43 K CB -1.508 30.438 32.500 -0.924 0.000 1.784 43 K HN 0.396 nan 8.250 nan 0.000 0.424 44 T N -3.482 111.078 114.554 0.010 0.000 3.067 44 T HA -0.015 4.335 4.350 -0.000 0.000 0.257 44 T C 1.037 175.792 174.700 0.091 0.000 1.105 44 T CA 0.670 62.796 62.100 0.043 0.000 1.104 44 T CB 0.031 68.942 68.868 0.071 0.000 0.925 44 T HN 0.609 nan 8.240 nan 0.000 0.498 45 T N -0.951 113.701 114.554 0.164 0.000 2.927 45 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 45 T C -2.190 172.660 174.700 0.249 0.000 1.040 45 T CA -1.808 60.397 62.100 0.175 0.000 1.010 45 T CB 1.662 70.632 68.868 0.170 0.000 1.177 45 T HN -0.260 nan 8.240 nan 0.000 0.546 46 P HA 0.069 nan 4.420 nan 0.000 0.215 46 P C 0.160 177.555 177.300 0.157 0.000 1.157 46 P CA 0.873 64.083 63.100 0.184 0.000 0.863 46 P CB -0.059 31.700 31.700 0.097 0.000 0.787 47 D N 0.151 120.611 120.400 0.099 0.000 2.494 47 D HA 0.014 4.653 4.640 -0.000 0.000 0.217 47 D C 0.103 176.469 176.300 0.110 0.000 1.153 47 D CA -0.511 53.488 54.000 -0.002 0.000 0.954 47 D CB -0.274 40.564 40.800 0.062 0.000 1.034 47 D HN 0.288 nan 8.370 nan 0.000 0.518 48 W N 4.290 125.623 121.300 0.055 0.000 3.194 48 W HA 0.423 5.083 4.660 -0.000 0.000 0.408 48 W C -0.894 175.604 176.519 -0.034 0.000 1.072 48 W CA -0.807 56.559 57.345 0.034 0.000 1.953 48 W CB -0.257 29.178 29.460 -0.040 0.000 1.091 48 W HN 0.127 nan 8.180 nan 0.000 0.699 49 L N 1.587 122.597 121.223 -0.355 0.000 2.902 49 L HA 0.445 4.785 4.340 -0.000 0.000 0.261 49 L C -1.560 174.953 176.870 -0.595 0.000 0.928 49 L CA -0.834 53.740 54.840 -0.443 0.000 1.024 49 L CB 1.368 43.146 42.059 -0.468 0.000 1.629 49 L HN 0.037 nan 8.230 nan 0.000 0.478 50 K N 3.406 123.355 120.400 -0.752 0.000 2.512 50 K HA 0.936 5.256 4.320 -0.000 0.000 0.263 50 K C -2.056 174.320 176.600 -0.373 0.000 0.966 50 K CA -0.685 55.270 56.287 -0.554 0.000 0.851 50 K CB 2.610 34.756 32.500 -0.590 0.000 1.395 50 K HN 0.460 nan 8.250 nan 0.000 0.440 51 V N 1.772 121.553 119.914 -0.223 0.000 2.817 51 V HA 0.141 4.261 4.120 -0.000 0.000 0.303 51 V C -1.174 174.868 176.094 -0.088 0.000 1.151 51 V CA -0.977 61.238 62.300 -0.141 0.000 0.929 51 V CB 1.851 33.587 31.823 -0.145 0.000 1.030 51 V HN 0.841 nan 8.190 nan 0.000 0.427 52 D N 3.190 123.565 120.400 -0.041 0.000 2.470 52 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 52 D C 1.247 177.540 176.300 -0.011 0.000 1.196 52 D CA 0.023 54.016 54.000 -0.012 0.000 0.979 52 D CB 1.425 42.241 40.800 0.025 0.000 1.059 52 D HN 0.442 nan 8.370 nan 0.000 0.515 53 V N 2.839 122.730 119.914 -0.037 0.000 2.255 53 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 53 V C 2.124 178.213 176.094 -0.009 0.000 1.051 53 V CA 1.950 64.223 62.300 -0.044 0.000 1.018 53 V CB -1.113 30.675 31.823 -0.060 0.000 0.641 53 V HN 0.589 nan 8.190 nan 0.000 0.445 54 E N 0.186 120.384 120.200 -0.004 0.000 2.333 54 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 54 E C 2.205 178.822 176.600 0.027 0.000 1.010 54 E CA 1.196 57.600 56.400 0.007 0.000 0.841 54 E CB -0.271 29.426 29.700 -0.004 0.000 0.757 54 E HN 0.506 nan 8.360 nan 0.000 0.508 55 R N 0.412 120.939 120.500 0.044 0.000 2.087 55 R HA 0.201 4.541 4.340 -0.000 0.000 0.213 55 R C 2.426 178.834 176.300 0.180 0.000 1.137 55 R CA 1.042 57.195 56.100 0.089 0.000 1.022 55 R CB -0.601 29.763 30.300 0.106 0.000 0.920 55 R HN 0.251 nan 8.270 nan 0.000 0.451 56 A N 1.954 124.863 122.820 0.148 0.000 1.958 56 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 56 A C 2.165 179.833 177.584 0.139 0.000 1.178 56 A CA 1.399 53.526 52.037 0.151 0.000 0.642 56 A CB -0.409 18.598 19.000 0.012 0.000 0.816 56 A HN 0.208 nan 8.150 nan 0.000 0.453 57 R N -2.041 118.512 120.500 0.088 0.000 2.070 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 57 R C 2.178 178.518 176.300 0.067 0.000 1.137 57 R CA 1.665 57.811 56.100 0.076 0.000 0.945 57 R CB -0.921 29.411 30.300 0.052 0.000 0.845 57 R HN 0.741 nan 8.270 nan 0.000 0.430 58 Y N 0.432 120.695 120.300 -0.063 0.000 2.040 58 Y HA -0.334 4.216 4.550 -0.000 0.000 0.275 58 Y C 2.157 177.960 175.900 -0.162 0.000 1.171 58 Y CA 1.856 59.846 58.100 -0.182 0.000 1.123 58 Y CB -0.629 37.611 38.460 -0.368 0.000 0.963 58 Y HN 0.071 nan 8.280 nan 0.000 0.493 59 W N 0.331 121.637 121.300 0.010 0.000 2.338 59 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 59 W C 2.357 178.791 176.519 -0.141 0.000 1.212 59 W CA 1.198 58.484 57.345 -0.098 0.000 1.264 59 W CB -0.444 29.053 29.460 0.063 0.000 1.142 59 W HN 0.112 nan 8.180 nan 0.000 0.512 60 L N 0.409 121.733 121.223 0.167 0.000 2.191 60 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 60 L C 2.655 179.536 176.870 0.017 0.000 1.103 60 L CA 1.540 56.447 54.840 0.112 0.000 0.769 60 L CB -0.949 41.204 42.059 0.157 0.000 0.908 60 L HN 0.029 nan 8.230 nan 0.000 0.438 61 S N -0.458 115.193 115.700 -0.082 0.000 2.500 61 S HA -0.066 4.404 4.470 -0.000 0.000 0.239 61 S C 0.933 175.443 174.600 -0.149 0.000 0.989 61 S CA 0.717 58.839 58.200 -0.131 0.000 0.951 61 S CB -0.319 62.763 63.200 -0.196 0.000 0.759 61 S HN 0.240 nan 8.310 nan 0.000 0.523 62 V N -1.681 118.148 119.914 -0.141 0.000 2.562 62 V HA 0.769 4.888 4.120 -0.000 0.000 0.274 62 V C 0.918 177.036 176.094 0.040 0.000 1.075 62 V CA -0.586 61.671 62.300 -0.071 0.000 1.204 62 V CB -0.640 31.096 31.823 -0.145 0.000 1.478 62 V HN 0.491 nan 8.190 nan 0.000 0.622 63 G N 1.002 109.819 108.800 0.029 0.000 2.249 63 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.273 63 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.273 63 G C 0.415 175.346 174.900 0.052 0.000 1.036 63 G CA 0.283 45.404 45.100 0.035 0.000 0.824 63 G HN 1.741 nan 8.290 nan 0.000 0.504 64 A N -0.401 122.470 122.820 0.084 0.000 2.488 64 A HA 0.590 4.910 4.320 -0.000 0.000 0.249 64 A C 0.532 178.138 177.584 0.036 0.000 1.083 64 A CA 0.346 52.423 52.037 0.066 0.000 0.768 64 A CB 0.408 19.491 19.000 0.137 0.000 1.017 64 A HN 0.358 nan 8.150 nan 0.000 0.496 65 Q N 2.379 122.179 119.800 0.000 0.000 2.413 65 Q HA 0.337 4.677 4.340 -0.000 0.000 0.258 65 Q C -2.643 173.351 176.000 -0.009 0.000 1.037 65 Q CA -2.005 53.798 55.803 -0.001 0.000 0.764 65 Q CB 1.354 30.084 28.738 -0.013 0.000 1.217 65 Q HN 0.419 nan 8.270 nan 0.000 0.490 66 P HA 0.052 nan 4.420 nan 0.000 0.271 66 P C -0.203 177.088 177.300 -0.014 0.000 1.233 66 P CA 0.076 63.184 63.100 0.013 0.000 0.764 66 P CB 0.601 32.355 31.700 0.090 0.000 0.825 67 T N 2.958 117.484 114.554 -0.047 0.000 2.946 67 T HA -0.056 4.294 4.350 -0.000 0.000 0.312 67 T C 1.058 175.725 174.700 -0.054 0.000 1.066 67 T CA 0.559 62.621 62.100 -0.062 0.000 1.138 67 T CB 0.027 68.835 68.868 -0.100 0.000 1.014 67 T HN 0.424 nan 8.240 nan 0.000 0.544 68 D N 1.908 122.277 120.400 -0.051 0.000 2.190 68 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 68 D C 2.059 178.326 176.300 -0.056 0.000 0.992 68 D CA 1.436 55.412 54.000 -0.041 0.000 0.854 68 D CB -0.141 40.634 40.800 -0.041 0.000 0.936 68 D HN 0.507 nan 8.370 nan 0.000 0.462 69 T N -0.360 114.134 114.554 -0.099 0.000 2.894 69 T HA 0.079 4.429 4.350 -0.000 0.000 0.258 69 T C 2.025 176.624 174.700 -0.168 0.000 1.043 69 T CA 0.920 62.930 62.100 -0.149 0.000 1.141 69 T CB -0.209 68.526 68.868 -0.222 0.000 0.873 69 T HN 0.183 nan 8.240 nan 0.000 0.449 70 A N 1.985 124.710 122.820 -0.158 0.000 1.940 70 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 70 A C 2.254 179.792 177.584 -0.075 0.000 1.176 70 A CA 1.902 53.854 52.037 -0.142 0.000 0.631 70 A CB -0.592 18.335 19.000 -0.122 0.000 0.814 70 A HN 0.420 nan 8.150 nan 0.000 0.446 71 R N -0.232 120.262 120.500 -0.009 0.000 2.083 71 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 71 R C 2.447 178.799 176.300 0.086 0.000 1.137 71 R CA 1.709 57.875 56.100 0.110 0.000 0.951 71 R CB -0.365 30.020 30.300 0.143 0.000 0.851 71 R HN 0.571 nan 8.270 nan 0.000 0.434 72 R N 0.653 121.165 120.500 0.020 0.000 2.139 72 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 72 R C 1.891 178.190 176.300 -0.001 0.000 1.145 72 R CA 1.790 57.898 56.100 0.012 0.000 0.976 72 R CB -0.247 30.037 30.300 -0.028 0.000 0.866 72 R HN 0.346 nan 8.270 nan 0.000 0.449 73 L N 0.090 121.281 121.223 -0.053 0.000 2.145 73 L HA -0.035 4.305 4.340 -0.000 0.000 0.201 73 L C 2.529 179.339 176.870 -0.100 0.000 1.075 73 L CA 0.449 55.259 54.840 -0.050 0.000 0.773 73 L CB -0.492 41.519 42.059 -0.081 0.000 0.936 73 L HN 0.146 nan 8.230 nan 0.000 0.451 74 L N 0.175 121.303 121.223 -0.159 0.000 1.990 74 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 74 L C 2.869 179.489 176.870 -0.418 0.000 1.072 74 L CA 1.667 56.315 54.840 -0.321 0.000 0.755 74 L CB -0.610 41.188 42.059 -0.434 0.000 0.889 74 L HN 0.283 nan 8.230 nan 0.000 0.432 75 R N 0.125 120.451 120.500 -0.290 0.000 2.103 75 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 75 R C 2.355 178.635 176.300 -0.034 0.000 1.142 75 R CA 1.959 58.035 56.100 -0.040 0.000 0.960 75 R CB -0.266 30.219 30.300 0.308 0.000 0.858 75 R HN 0.388 nan 8.270 nan 0.000 0.439 76 Q N -0.347 119.434 119.800 -0.031 0.000 2.050 76 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 76 Q C 1.418 177.381 176.000 -0.061 0.000 0.980 76 Q CA 1.700 57.495 55.803 -0.014 0.000 0.840 76 Q CB -0.191 28.559 28.738 0.020 0.000 0.898 76 Q HN 0.489 nan 8.270 nan 0.000 0.424 77 A N 0.017 122.770 122.820 -0.113 0.000 2.250 77 A HA 0.237 4.557 4.320 -0.000 0.000 0.208 77 A C 1.166 178.675 177.584 -0.124 0.000 1.254 77 A CA 0.657 52.614 52.037 -0.133 0.000 0.858 77 A CB -1.095 17.809 19.000 -0.161 0.000 0.820 77 A HN 0.625 nan 8.150 nan 0.000 0.484 78 G N -1.168 107.571 108.800 -0.102 0.000 2.356 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.296 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.296 78 G C 0.740 175.569 174.900 -0.118 0.000 1.022 78 G CA 0.407 45.465 45.100 -0.070 0.000 0.961 78 G HN 0.699 nan 8.290 nan 0.000 0.510 79 V N -1.262 118.483 119.914 -0.281 0.000 2.759 79 V HA 0.011 4.131 4.120 -0.000 0.000 0.256 79 V C 1.728 177.688 176.094 -0.224 0.000 1.080 79 V CA 1.786 63.864 62.300 -0.370 0.000 1.101 79 V CB -0.415 30.984 31.823 -0.706 0.000 0.698 79 V HN 0.547 nan 8.190 nan 0.000 0.477 80 F N -0.573 119.374 119.950 -0.006 0.000 2.923 80 F HA 0.434 4.961 4.527 -0.000 0.000 0.314 80 F C 1.162 176.959 175.800 -0.005 0.000 1.196 80 F CA -0.811 57.186 58.000 -0.005 0.000 1.320 80 F CB 0.294 39.290 39.000 -0.007 0.000 0.953 80 F HN -0.006 nan 8.300 nan 0.000 0.505 81 R N 1.440 122.024 120.500 0.140 0.000 2.524 81 R HA 0.400 4.740 4.340 -0.000 0.000 0.236 81 R C -0.108 176.235 176.300 0.071 0.000 1.240 81 R CA -0.167 55.983 56.100 0.083 0.000 1.111 81 R CB 0.451 30.776 30.300 0.043 0.000 1.436 81 R HN 0.376 nan 8.270 nan 0.000 0.573 82 Q N -0.685 119.141 119.800 0.044 0.000 3.661 82 Q HA 0.169 4.509 4.340 -0.000 0.000 0.150 82 Q C -1.084 174.929 176.000 0.021 0.000 0.645 82 Q CA -0.451 55.372 55.803 0.033 0.000 0.955 82 Q CB 0.185 28.942 28.738 0.032 0.000 1.530 82 Q HN 0.328 nan 8.270 nan 0.000 0.381 83 E N 0.000 120.211 120.200 0.018 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 0.012 0.000 0.976 83 E CB 0.000 29.707 29.700 0.011 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440