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 1vox_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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 5.152 125.086 119.914 0.032 0.000 2.739 2 V HA 0.519 4.639 4.120 -0.000 0.000 0.293 2 V C -1.362 174.739 176.094 0.012 0.000 1.199 2 V CA -0.424 61.896 62.300 0.032 0.000 0.931 2 V CB 2.122 33.978 31.823 0.055 0.000 1.052 2 V HN 0.985 nan 8.190 nan 0.000 0.441 3 K N 5.041 125.438 120.400 -0.005 0.000 2.520 3 K HA 0.755 5.075 4.320 -0.000 0.000 0.256 3 K C -0.939 175.613 176.600 -0.079 0.000 1.033 3 K CA -0.786 55.481 56.287 -0.033 0.000 1.007 3 K CB 1.484 33.968 32.500 -0.027 0.000 1.330 3 K HN 0.650 nan 8.250 nan 0.000 0.507 4 I N 0.625 121.130 120.570 -0.109 0.000 2.692 4 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 4 I C -0.269 175.761 176.117 -0.145 0.000 1.200 4 I CA -0.669 60.525 61.300 -0.176 0.000 1.036 4 I CB 2.264 40.120 38.000 -0.240 0.000 1.258 4 I HN 0.732 nan 8.210 nan 0.000 0.421 5 R N 3.966 124.371 120.500 -0.158 0.000 3.712 5 R HA 0.743 5.083 4.340 -0.000 0.000 0.250 5 R C -1.846 174.385 176.300 -0.115 0.000 1.123 5 R CA -0.876 55.154 56.100 -0.117 0.000 0.904 5 R CB 0.715 30.978 30.300 -0.061 0.000 1.585 5 R HN 0.237 nan 8.270 nan 0.000 0.418 6 L N 0.341 121.534 121.223 -0.050 0.000 2.330 6 L HA 0.825 5.165 4.340 -0.000 0.000 0.271 6 L C -0.739 176.257 176.870 0.209 0.000 1.013 6 L CA -0.452 54.416 54.840 0.046 0.000 0.816 6 L CB 1.935 43.936 42.059 -0.097 0.000 1.287 6 L HN 0.872 nan 8.230 nan 0.000 0.435 7 A N 2.400 125.418 122.820 0.331 0.000 2.413 7 A HA 0.936 5.256 4.320 -0.000 0.000 0.307 7 A C -0.939 176.779 177.584 0.223 0.000 1.087 7 A CA -0.651 51.569 52.037 0.305 0.000 0.750 7 A CB 1.622 20.814 19.000 0.321 0.000 1.296 7 A HN 0.631 nan 8.150 nan 0.000 0.423 8 R N 0.793 121.361 120.500 0.113 0.000 2.510 8 R HA 0.616 4.956 4.340 -0.000 0.000 0.287 8 R C -2.496 173.782 176.300 -0.037 0.000 1.084 8 R CA -0.326 55.714 56.100 -0.100 0.000 0.934 8 R CB 1.025 31.141 30.300 -0.306 0.000 1.201 8 R HN 0.647 nan 8.270 nan 0.000 0.431 9 F N 3.186 123.120 119.950 -0.027 0.000 3.588 9 F HA 0.395 4.922 4.527 -0.000 0.000 0.396 9 F C -0.062 175.734 175.800 -0.007 0.000 1.213 9 F CA -0.071 57.925 58.000 -0.007 0.000 1.387 9 F CB 1.674 40.682 39.000 0.014 0.000 2.059 9 F HN 0.699 nan 8.300 nan 0.000 0.754 10 G N 1.043 109.931 108.800 0.146 0.000 3.535 10 G HA2 0.478 4.438 3.960 -0.000 0.000 0.169 10 G HA3 0.478 4.438 3.960 -0.000 0.000 0.169 10 G C -0.180 174.759 174.900 0.065 0.000 1.241 10 G CA 0.326 45.489 45.100 0.104 0.000 1.334 10 G HN 0.618 nan 8.290 nan 0.000 0.717 11 S N -0.708 115.012 115.700 0.033 0.000 2.694 11 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 11 S C -0.322 174.292 174.600 0.022 0.000 1.080 11 S CA -0.436 57.782 58.200 0.030 0.000 0.953 11 S CB 1.760 64.977 63.200 0.029 0.000 1.313 11 S HN 0.528 nan 8.310 nan 0.000 0.555 12 K N -0.725 119.699 120.400 0.040 0.000 2.281 12 K HA 0.273 4.593 4.320 -0.000 0.000 0.242 12 K C -0.530 176.146 176.600 0.126 0.000 0.971 12 K CA -0.581 55.737 56.287 0.052 0.000 0.834 12 K CB 0.472 33.003 32.500 0.051 0.000 1.181 12 K HN 0.818 nan 8.250 nan 0.000 0.435 13 H N 1.162 120.231 119.070 -0.002 0.000 2.731 13 H HA -0.220 4.336 4.556 -0.000 0.000 0.305 13 H C -1.238 174.104 175.328 0.022 0.000 1.132 13 H CA 1.461 57.512 56.048 0.006 0.000 1.148 13 H CB -0.662 29.103 29.762 0.005 0.000 1.379 13 H HN 0.664 nan 8.280 nan 0.000 0.398 14 N N 0.213 118.989 118.700 0.126 0.000 2.725 14 N HA 0.144 4.884 4.740 -0.000 0.000 0.225 14 N C -2.937 172.701 175.510 0.213 0.000 1.465 14 N CA -0.642 52.513 53.050 0.175 0.000 0.830 14 N CB 0.738 39.336 38.487 0.185 0.000 1.460 14 N HN 0.027 nan 8.380 nan 0.000 0.538 15 P HA 0.226 nan 4.420 nan 0.000 0.271 15 P C -1.077 176.200 177.300 -0.038 0.000 1.216 15 P CA 0.288 63.372 63.100 -0.027 0.000 0.771 15 P CB 0.807 32.414 31.700 -0.156 0.000 0.864 16 H N 0.900 119.874 119.070 -0.161 0.000 3.240 16 H HA 0.314 4.870 4.556 -0.000 0.000 0.326 16 H C -0.614 174.705 175.328 -0.015 0.000 1.015 16 H CA -0.256 55.762 56.048 -0.050 0.000 1.504 16 H CB 0.104 29.873 29.762 0.010 0.000 1.754 16 H HN 0.279 nan 8.280 nan 0.000 0.505 17 Y N 1.697 122.133 120.300 0.227 0.000 2.397 17 Y HA 0.215 4.765 4.550 -0.000 0.000 0.335 17 Y C 1.535 177.553 175.900 0.196 0.000 1.213 17 Y CA 0.144 58.363 58.100 0.198 0.000 1.391 17 Y CB 0.777 39.339 38.460 0.170 0.000 1.293 17 Y HN 0.496 nan 8.280 nan 0.000 0.557 18 R N 1.533 122.211 120.500 0.297 0.000 1.571 18 R HA 0.663 5.003 4.340 -0.000 0.000 0.103 18 R C -0.753 175.615 176.300 0.113 0.000 1.422 18 R CA -0.739 55.491 56.100 0.217 0.000 1.875 18 R CB 0.345 30.772 30.300 0.211 0.000 1.159 18 R HN 0.521 nan 8.270 nan 0.000 0.637 19 I N 0.183 120.754 120.570 0.002 0.000 3.006 19 I HA 0.309 4.479 4.170 -0.000 0.000 0.306 19 I C -1.297 174.528 176.117 -0.486 0.000 1.250 19 I CA -0.971 60.230 61.300 -0.165 0.000 0.996 19 I CB 2.877 40.794 38.000 -0.139 0.000 1.261 19 I HN 0.072 nan 8.210 nan 0.000 0.442 20 V N 4.985 124.549 119.914 -0.582 0.000 2.419 20 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 20 V C -0.626 175.108 176.094 -0.601 0.000 1.017 20 V CA -0.539 61.183 62.300 -0.964 0.000 0.844 20 V CB 1.800 33.302 31.823 -0.535 0.000 1.011 20 V HN 0.390 nan 8.190 nan 0.000 0.429 21 V N 4.291 123.872 119.914 -0.555 0.000 2.284 21 V HA 0.749 4.869 4.120 -0.000 0.000 0.274 21 V C 0.033 176.135 176.094 0.014 0.000 1.023 21 V CA 0.078 62.230 62.300 -0.247 0.000 0.808 21 V CB 1.253 32.930 31.823 -0.243 0.000 1.035 21 V HN 0.946 nan 8.190 nan 0.000 0.445 22 T N 1.779 116.362 114.554 0.047 0.000 2.733 22 T HA 0.194 4.544 4.350 -0.000 0.000 0.312 22 T C -1.577 173.174 174.700 0.084 0.000 1.590 22 T CA -0.582 61.601 62.100 0.139 0.000 1.005 22 T CB 1.823 70.866 68.868 0.291 0.000 1.528 22 T HN 0.633 nan 8.240 nan 0.000 0.496 23 D N 1.612 122.061 120.400 0.082 0.000 2.520 23 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 23 D C 1.441 177.774 176.300 0.055 0.000 1.160 23 D CA 0.693 54.729 54.000 0.060 0.000 0.877 23 D CB 1.341 42.173 40.800 0.053 0.000 1.150 23 D HN 0.712 nan 8.370 nan 0.000 0.494 24 A N 6.209 129.052 122.820 0.038 0.000 1.859 24 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 24 A C 1.635 179.240 177.584 0.035 0.000 1.209 24 A CA 1.204 53.259 52.037 0.030 0.000 0.639 24 A CB -0.292 18.719 19.000 0.017 0.000 0.835 24 A HN 0.746 nan 8.150 nan 0.000 0.450 25 R N 0.214 120.732 120.500 0.031 0.000 5.015 25 R HA 0.136 4.476 4.340 -0.000 0.000 0.181 25 R C 0.363 176.683 176.300 0.034 0.000 2.160 25 R CA 0.152 56.270 56.100 0.029 0.000 1.752 25 R CB -0.306 30.008 30.300 0.023 0.000 1.324 25 R HN 0.478 nan 8.270 nan 0.000 0.820 26 R N 0.200 120.726 120.500 0.043 0.000 3.378 26 R HA 0.362 4.702 4.340 -0.000 0.000 0.224 26 R C -0.322 176.008 176.300 0.049 0.000 1.689 26 R CA -0.952 55.175 56.100 0.044 0.000 0.985 26 R CB 0.738 31.069 30.300 0.051 0.000 1.957 26 R HN 0.016 nan 8.270 nan 0.000 0.541 27 K N 1.721 122.152 120.400 0.051 0.000 2.144 27 K HA 0.183 4.503 4.320 -0.000 0.000 0.270 27 K C 0.619 177.270 176.600 0.085 0.000 1.005 27 K CA -0.254 56.067 56.287 0.057 0.000 0.932 27 K CB 0.962 33.490 32.500 0.046 0.000 1.021 27 K HN 0.492 nan 8.250 nan 0.000 0.462 28 R N 0.524 121.083 120.500 0.098 0.000 2.325 28 R HA 0.026 4.366 4.340 -0.000 0.000 0.214 28 R C -0.595 175.815 176.300 0.184 0.000 0.961 28 R CA 0.594 56.777 56.100 0.138 0.000 1.086 28 R CB 0.033 30.402 30.300 0.116 0.000 1.037 28 R HN 0.489 nan 8.270 nan 0.000 0.493 29 D N 0.253 120.741 120.400 0.146 0.000 2.500 29 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 29 D C 0.743 177.033 176.300 -0.016 0.000 1.159 29 D CA 0.130 54.224 54.000 0.157 0.000 0.828 29 D CB 0.872 41.811 40.800 0.231 0.000 1.039 29 D HN 0.370 nan 8.370 nan 0.000 0.512 30 G N 0.431 109.214 108.800 -0.029 0.000 2.647 30 G HA2 0.070 4.030 3.960 -0.000 0.000 0.271 30 G HA3 0.070 4.030 3.960 -0.000 0.000 0.271 30 G C 0.346 175.036 174.900 -0.350 0.000 1.300 30 G CA -0.313 44.718 45.100 -0.115 0.000 0.997 30 G HN -0.007 nan 8.290 nan 0.000 0.533 31 K N -1.442 118.777 120.400 -0.303 0.000 2.117 31 K HA 0.449 4.769 4.320 -0.000 0.000 0.240 31 K C -0.652 175.731 176.600 -0.361 0.000 1.031 31 K CA -0.424 55.605 56.287 -0.429 0.000 0.909 31 K CB 0.499 32.882 32.500 -0.195 0.000 1.097 31 K HN 0.478 nan 8.250 nan 0.000 0.492 32 Y N -0.596 119.706 120.300 0.003 0.000 3.224 32 Y HA 0.363 4.913 4.550 -0.000 0.000 0.301 32 Y C 0.940 176.848 175.900 0.014 0.000 1.663 32 Y CA -0.834 57.269 58.100 0.004 0.000 0.995 32 Y CB 0.436 38.893 38.460 -0.005 0.000 1.381 32 Y HN 0.341 nan 8.280 nan 0.000 0.643 33 I N -1.673 119.035 120.570 0.229 0.000 4.770 33 I HA 0.196 4.366 4.170 -0.000 0.000 0.327 33 I C -0.313 175.887 176.117 0.139 0.000 1.271 33 I CA 0.271 61.661 61.300 0.150 0.000 1.320 33 I CB 0.960 39.051 38.000 0.151 0.000 1.319 33 I HN 0.357 nan 8.210 nan 0.000 0.462 34 E N 2.349 122.619 120.200 0.117 0.000 2.249 34 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 34 E C -0.520 176.130 176.600 0.082 0.000 0.950 34 E CA -0.644 55.810 56.400 0.089 0.000 0.827 34 E CB 1.524 31.235 29.700 0.018 0.000 1.220 34 E HN 0.029 nan 8.360 nan 0.000 0.411 35 K N 3.412 123.854 120.400 0.070 0.000 2.865 35 K HA 0.283 4.603 4.320 -0.000 0.000 0.259 35 K C -1.543 175.086 176.600 0.049 0.000 1.236 35 K CA -0.112 56.215 56.287 0.067 0.000 1.024 35 K CB -0.288 32.258 32.500 0.077 0.000 1.344 35 K HN 0.565 nan 8.250 nan 0.000 0.558 36 I N -0.327 120.267 120.570 0.040 0.000 2.854 36 I HA 0.674 4.844 4.170 -0.000 0.000 0.280 36 I C -0.356 175.790 176.117 0.048 0.000 1.482 36 I CA -0.678 60.646 61.300 0.040 0.000 0.884 36 I CB 1.393 39.425 38.000 0.054 0.000 1.600 36 I HN 0.498 nan 8.210 nan 0.000 0.585 37 G N 2.702 111.545 108.800 0.073 0.000 2.336 37 G HA2 0.400 4.360 3.960 -0.000 0.000 0.300 37 G HA3 0.400 4.360 3.960 -0.000 0.000 0.300 37 G C -1.705 173.367 174.900 0.287 0.000 1.375 37 G CA -0.216 44.976 45.100 0.154 0.000 0.885 37 G HN 0.932 nan 8.290 nan 0.000 0.599 38 Y N -2.446 117.878 120.300 0.040 0.000 2.955 38 Y HA 0.808 5.358 4.550 -0.000 0.000 0.330 38 Y C -2.072 173.935 175.900 0.179 0.000 1.480 38 Y CA -1.696 56.470 58.100 0.110 0.000 1.096 38 Y CB 1.370 39.896 38.460 0.110 0.000 1.828 38 Y HN 1.564 nan 8.280 nan 0.000 0.428 39 Y N 1.502 121.589 120.300 -0.356 0.000 2.465 39 Y HA 0.357 4.907 4.550 -0.000 0.000 0.323 39 Y C -2.186 173.581 175.900 -0.221 0.000 1.191 39 Y CA -1.779 56.064 58.100 -0.428 0.000 1.082 39 Y CB 1.998 40.367 38.460 -0.151 0.000 1.334 39 Y HN 0.753 nan 8.280 nan 0.000 0.449 40 D N 7.839 127.851 120.400 -0.647 0.000 2.485 40 D HA 0.426 5.066 4.640 -0.000 0.000 0.256 40 D C -2.170 173.617 176.300 -0.854 0.000 1.141 40 D CA -2.473 51.211 54.000 -0.527 0.000 0.942 40 D CB 1.516 42.293 40.800 -0.038 0.000 1.003 40 D HN 0.301 nan 8.370 nan 0.000 0.507 41 P HA -0.206 nan 4.420 nan 0.000 0.215 41 P C 1.409 178.516 177.300 -0.322 0.000 1.163 41 P CA 1.087 63.716 63.100 -0.786 0.000 0.894 41 P CB 0.256 31.698 31.700 -0.432 0.000 0.791 42 R N -0.241 120.083 120.500 -0.293 0.000 2.174 42 R HA -0.172 4.168 4.340 -0.000 0.000 0.253 42 R C 0.808 177.052 176.300 -0.094 0.000 1.165 42 R CA 0.976 56.996 56.100 -0.133 0.000 0.984 42 R CB -1.341 28.911 30.300 -0.081 0.000 0.873 42 R HN 0.325 nan 8.270 nan 0.000 0.456 43 K N 0.535 120.871 120.400 -0.106 0.000 5.393 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.381 43 K C 0.000 176.532 176.600 -0.113 0.000 1.015 43 K CA 1.011 57.221 56.287 -0.128 0.000 1.190 43 K CB -0.644 31.769 32.500 -0.145 0.000 1.752 43 K HN 0.562 nan 8.250 nan 0.000 0.409 44 T N -2.657 111.846 114.554 -0.085 0.000 3.507 44 T HA 0.040 4.390 4.350 -0.000 0.000 0.280 44 T C 0.772 175.444 174.700 -0.047 0.000 0.976 44 T CA 0.364 62.429 62.100 -0.058 0.000 1.096 44 T CB -0.029 68.826 68.868 -0.021 0.000 1.168 44 T HN 0.528 nan 8.240 nan 0.000 0.463 45 T N 1.763 116.310 114.554 -0.012 0.000 2.882 45 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 45 T C -1.413 173.286 174.700 -0.003 0.000 1.014 45 T CA -1.340 60.767 62.100 0.013 0.000 1.049 45 T CB 0.919 69.824 68.868 0.061 0.000 1.001 45 T HN 0.076 nan 8.240 nan 0.000 0.525 46 P HA 0.025 nan 4.420 nan 0.000 0.228 46 P C -0.066 177.296 177.300 0.103 0.000 1.151 46 P CA 0.687 63.797 63.100 0.016 0.000 0.770 46 P CB 0.039 31.759 31.700 0.032 0.000 0.786 47 D N -0.619 119.876 120.400 0.160 0.000 2.185 47 D HA 0.256 4.896 4.640 -0.000 0.000 0.247 47 D C 0.384 176.927 176.300 0.405 0.000 1.027 47 D CA -0.745 53.428 54.000 0.288 0.000 0.861 47 D CB 0.791 41.734 40.800 0.237 0.000 1.202 47 D HN 0.082 nan 8.370 nan 0.000 0.453 48 W N 3.680 125.027 121.300 0.078 0.000 1.979 48 W HA 0.195 4.855 4.660 -0.000 0.000 0.149 48 W C -1.917 174.463 176.519 -0.233 0.000 0.720 48 W CA -0.225 57.083 57.345 -0.061 0.000 0.929 48 W CB -0.387 29.046 29.460 -0.046 0.000 0.623 48 W HN 0.342 nan 8.180 nan 0.000 0.659 49 L N 2.945 123.884 121.223 -0.474 0.000 2.388 49 L HA 0.785 5.125 4.340 -0.000 0.000 0.264 49 L C -0.713 176.217 176.870 0.100 0.000 0.998 49 L CA -0.820 53.718 54.840 -0.503 0.000 0.817 49 L CB 2.037 43.520 42.059 -0.960 0.000 1.338 49 L HN 0.035 nan 8.230 nan 0.000 0.414 50 K N 3.417 124.002 120.400 0.308 0.000 2.656 50 K HA 0.487 4.807 4.320 -0.000 0.000 0.253 50 K C -1.299 175.396 176.600 0.160 0.000 1.002 50 K CA -0.493 55.943 56.287 0.247 0.000 0.880 50 K CB 1.609 34.252 32.500 0.238 0.000 1.232 50 K HN 0.484 nan 8.250 nan 0.000 0.456 51 V N 1.457 121.416 119.914 0.075 0.000 2.806 51 V HA 0.034 4.154 4.120 -0.000 0.000 0.239 51 V C 0.065 176.180 176.094 0.035 0.000 1.113 51 V CA 0.909 63.239 62.300 0.050 0.000 1.137 51 V CB -0.471 31.372 31.823 0.034 0.000 0.865 51 V HN 1.080 nan 8.190 nan 0.000 0.482 52 D N 0.791 121.200 120.400 0.016 0.000 3.357 52 D HA -0.151 4.489 4.640 -0.000 0.000 0.238 52 D C 0.430 176.730 176.300 -0.000 0.000 1.126 52 D CA 0.693 54.694 54.000 0.001 0.000 0.984 52 D CB -0.429 40.380 40.800 0.015 0.000 0.925 52 D HN 0.460 nan 8.370 nan 0.000 0.414 53 V N 0.752 120.633 119.914 -0.055 0.000 3.478 53 V HA 0.176 4.296 4.120 -0.000 0.000 0.323 53 V C 1.751 177.824 176.094 -0.035 0.000 1.241 53 V CA 0.882 63.148 62.300 -0.057 0.000 1.274 53 V CB 0.257 31.931 31.823 -0.248 0.000 1.115 53 V HN 0.421 nan 8.190 nan 0.000 0.424 54 E N 1.497 121.690 120.200 -0.013 0.000 2.209 54 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 54 E C 2.068 178.666 176.600 -0.005 0.000 0.993 54 E CA 1.329 57.719 56.400 -0.017 0.000 0.819 54 E CB -0.015 29.681 29.700 -0.007 0.000 0.745 54 E HN 0.524 nan 8.360 nan 0.000 0.477 55 R N -0.836 119.703 120.500 0.064 0.000 2.437 55 R HA 0.331 4.671 4.340 -0.000 0.000 0.257 55 R C 0.078 176.436 176.300 0.097 0.000 0.927 55 R CA 0.624 56.762 56.100 0.063 0.000 1.078 55 R CB 0.580 31.008 30.300 0.213 0.000 1.161 55 R HN 0.069 nan 8.270 nan 0.000 0.529 56 A N 1.277 124.233 122.820 0.226 0.000 2.958 56 A HA 0.133 4.453 4.320 -0.000 0.000 0.247 56 A C 0.992 178.597 177.584 0.035 0.000 1.679 56 A CA 0.259 52.528 52.037 0.387 0.000 1.345 56 A CB -0.304 18.852 19.000 0.261 0.000 1.013 56 A HN 0.167 nan 8.150 nan 0.000 0.641 57 R N -1.874 118.446 120.500 -0.299 0.000 2.580 57 R HA 0.092 4.432 4.340 -0.000 0.000 0.285 57 R C -0.235 175.839 176.300 -0.376 0.000 0.947 57 R CA 0.059 56.019 56.100 -0.233 0.000 1.102 57 R CB 0.416 30.640 30.300 -0.126 0.000 1.696 57 R HN 0.570 nan 8.270 nan 0.000 0.506 58 Y N -0.248 119.471 120.300 -0.968 0.000 2.801 58 Y HA 0.144 4.694 4.550 -0.000 0.000 0.318 58 Y C 0.339 175.743 175.900 -0.826 0.000 1.073 58 Y CA -0.366 57.233 58.100 -0.836 0.000 1.360 58 Y CB 0.160 38.144 38.460 -0.794 0.000 1.220 58 Y HN 0.079 nan 8.280 nan 0.000 0.536 59 W N -1.359 119.903 121.300 -0.063 0.000 3.103 59 W HA 0.111 4.771 4.660 -0.000 0.000 0.258 59 W C 1.513 177.966 176.519 -0.110 0.000 1.001 59 W CA -0.069 57.239 57.345 -0.062 0.000 1.940 59 W CB -0.230 29.224 29.460 -0.010 0.000 1.116 59 W HN -0.140 nan 8.180 nan 0.000 0.600 60 L N 0.983 122.279 121.223 0.121 0.000 2.191 60 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 60 L C 2.631 179.455 176.870 -0.077 0.000 1.103 60 L CA 1.294 56.151 54.840 0.030 0.000 0.769 60 L CB -0.749 41.329 42.059 0.032 0.000 0.908 60 L HN 0.096 nan 8.230 nan 0.000 0.438 61 S N -0.070 115.511 115.700 -0.198 0.000 2.383 61 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 61 S C 1.594 176.001 174.600 -0.322 0.000 1.030 61 S CA 1.827 59.832 58.200 -0.326 0.000 1.002 61 S CB -0.004 62.828 63.200 -0.612 0.000 0.829 61 S HN 0.386 nan 8.310 nan 0.000 0.467 62 V N -4.016 115.715 119.914 -0.305 0.000 3.502 62 V HA 0.700 4.820 4.120 -0.000 0.000 0.288 62 V C 1.080 177.148 176.094 -0.044 0.000 1.461 62 V CA 0.429 62.624 62.300 -0.175 0.000 1.029 62 V CB -0.041 31.672 31.823 -0.183 0.000 0.843 62 V HN 0.603 nan 8.190 nan 0.000 0.438 63 G N 0.205 109.000 108.800 -0.008 0.000 2.155 63 G HA2 0.178 4.138 3.960 -0.000 0.000 0.130 63 G HA3 0.178 4.138 3.960 -0.000 0.000 0.130 63 G C 0.148 175.086 174.900 0.063 0.000 1.027 63 G CA -0.032 45.084 45.100 0.027 0.000 0.705 63 G HN 1.489 nan 8.290 nan 0.000 0.496 64 A N 0.217 123.113 122.820 0.126 0.000 2.279 64 A HA 0.802 5.122 4.320 -0.000 0.000 0.306 64 A C 0.074 177.701 177.584 0.071 0.000 1.300 64 A CA 0.069 52.175 52.037 0.116 0.000 0.925 64 A CB 0.659 19.796 19.000 0.228 0.000 1.152 64 A HN 0.312 nan 8.150 nan 0.000 0.544 65 Q N 2.993 122.797 119.800 0.007 0.000 2.345 65 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 65 Q C -2.108 173.856 176.000 -0.061 0.000 1.054 65 Q CA -1.652 54.144 55.803 -0.012 0.000 0.835 65 Q CB 2.547 31.282 28.738 -0.004 0.000 1.339 65 Q HN 0.519 nan 8.270 nan 0.000 0.447 66 P HA 0.222 nan 4.420 nan 0.000 0.313 66 P C -0.602 176.646 177.300 -0.086 0.000 1.419 66 P CA 0.119 63.156 63.100 -0.105 0.000 0.842 66 P CB 0.530 32.165 31.700 -0.108 0.000 2.041 67 T N -1.627 112.873 114.554 -0.091 0.000 2.792 67 T HA 0.154 4.504 4.350 -0.000 0.000 0.303 67 T C 0.350 174.999 174.700 -0.086 0.000 1.310 67 T CA -0.455 61.596 62.100 -0.081 0.000 1.007 67 T CB 0.887 69.701 68.868 -0.089 0.000 1.335 67 T HN 0.153 nan 8.240 nan 0.000 0.504 68 D N 0.683 121.037 120.400 -0.075 0.000 2.221 68 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 68 D C 1.567 177.807 176.300 -0.100 0.000 0.982 68 D CA 1.472 55.426 54.000 -0.076 0.000 0.857 68 D CB 0.112 40.875 40.800 -0.062 0.000 0.934 68 D HN 0.443 nan 8.370 nan 0.000 0.475 69 T N 0.349 114.830 114.554 -0.122 0.000 3.010 69 T HA 0.116 4.466 4.350 -0.000 0.000 0.252 69 T C 2.098 176.676 174.700 -0.204 0.000 1.047 69 T CA 0.677 62.677 62.100 -0.167 0.000 1.140 69 T CB 0.094 68.846 68.868 -0.193 0.000 0.885 69 T HN 0.123 nan 8.240 nan 0.000 0.464 70 A N 2.007 124.718 122.820 -0.181 0.000 1.859 70 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 70 A C 1.926 179.401 177.584 -0.181 0.000 1.198 70 A CA 1.510 53.433 52.037 -0.189 0.000 0.629 70 A CB -0.449 18.456 19.000 -0.159 0.000 0.830 70 A HN 0.349 nan 8.150 nan 0.000 0.446 71 R N -0.284 120.132 120.500 -0.140 0.000 4.394 71 R HA 0.273 4.613 4.340 -0.000 0.000 0.257 71 R C 1.314 177.540 176.300 -0.124 0.000 1.727 71 R CA 0.079 56.108 56.100 -0.119 0.000 1.497 71 R CB -0.401 29.850 30.300 -0.082 0.000 1.406 71 R HN 0.558 nan 8.270 nan 0.000 0.745 72 R N 0.147 120.553 120.500 -0.157 0.000 2.062 72 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 72 R C 0.354 176.586 176.300 -0.114 0.000 1.125 72 R CA 1.302 57.319 56.100 -0.139 0.000 0.966 72 R CB 0.277 30.473 30.300 -0.174 0.000 0.861 72 R HN 0.391 nan 8.270 nan 0.000 0.433 73 L N 0.921 122.062 121.223 -0.137 0.000 3.443 73 L HA 0.215 4.555 4.340 -0.000 0.000 0.339 73 L C 0.137 176.940 176.870 -0.111 0.000 1.326 73 L CA -0.298 54.488 54.840 -0.089 0.000 0.920 73 L CB 1.206 43.258 42.059 -0.011 0.000 1.364 73 L HN 0.138 nan 8.230 nan 0.000 0.612 74 L N -0.054 121.097 121.223 -0.119 0.000 2.650 74 L HA 0.067 4.407 4.340 -0.000 0.000 0.235 74 L C 0.618 177.465 176.870 -0.039 0.000 1.149 74 L CA 0.783 55.589 54.840 -0.057 0.000 0.887 74 L CB -0.363 41.682 42.059 -0.022 0.000 1.021 74 L HN 0.336 nan 8.230 nan 0.000 0.441 75 R N -0.444 119.954 120.500 -0.170 0.000 2.627 75 R HA 0.174 4.514 4.340 -0.000 0.000 0.251 75 R C 0.205 176.384 176.300 -0.201 0.000 1.524 75 R CA 0.028 55.896 56.100 -0.387 0.000 1.606 75 R CB 0.737 30.653 30.300 -0.641 0.000 1.396 75 R HN 0.125 nan 8.270 nan 0.000 0.724 76 Q N -0.285 119.478 119.800 -0.060 0.000 2.419 76 Q HA 0.362 4.702 4.340 -0.000 0.000 0.187 76 Q C 0.145 176.190 176.000 0.074 0.000 0.686 76 Q CA 0.434 56.239 55.803 0.003 0.000 0.897 76 Q CB 0.544 29.302 28.738 0.033 0.000 1.263 76 Q HN 0.335 nan 8.270 nan 0.000 0.457 77 A N 0.425 123.328 122.820 0.139 0.000 2.896 77 A HA 0.583 4.903 4.320 -0.000 0.000 0.232 77 A C 0.709 178.395 177.584 0.170 0.000 1.809 77 A CA 0.209 52.365 52.037 0.198 0.000 0.855 77 A CB -0.813 18.409 19.000 0.368 0.000 1.773 77 A HN 0.408 nan 8.150 nan 0.000 0.644 78 G N -1.104 107.810 108.800 0.188 0.000 2.852 78 G HA2 0.409 4.369 3.960 -0.000 0.000 0.280 78 G HA3 0.409 4.369 3.960 -0.000 0.000 0.280 78 G C 0.070 175.057 174.900 0.145 0.000 0.731 78 G CA 0.462 45.656 45.100 0.158 0.000 2.037 78 G HN 0.562 nan 8.290 nan 0.000 0.560 79 V N 1.014 121.046 119.914 0.197 0.000 3.229 79 V HA 0.303 4.423 4.120 -0.000 0.000 0.239 79 V C -0.136 176.116 176.094 0.263 0.000 1.390 79 V CA 0.110 62.548 62.300 0.231 0.000 1.231 79 V CB 0.064 32.080 31.823 0.321 0.000 1.025 79 V HN 0.362 nan 8.190 nan 0.000 0.461 80 F N 1.561 121.528 119.950 0.027 0.000 2.310 80 F HA 0.552 5.079 4.527 -0.000 0.000 0.365 80 F C 1.197 177.014 175.800 0.029 0.000 1.080 80 F CA -1.085 56.931 58.000 0.027 0.000 1.187 80 F CB 0.985 39.999 39.000 0.023 0.000 1.465 80 F HN -0.143 nan 8.300 nan 0.000 0.496 81 R N 1.814 122.368 120.500 0.090 0.000 2.091 81 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 81 R C 0.709 177.056 176.300 0.078 0.000 1.136 81 R CA 1.585 57.728 56.100 0.071 0.000 0.959 81 R CB -0.046 30.271 30.300 0.029 0.000 0.856 81 R HN 0.652 nan 8.270 nan 0.000 0.437 82 Q N 0.494 120.333 119.800 0.065 0.000 2.842 82 Q HA 0.246 4.586 4.340 -0.000 0.000 0.323 82 Q C -1.008 175.070 176.000 0.130 0.000 1.111 82 Q CA -0.412 55.433 55.803 0.071 0.000 1.047 82 Q CB 0.953 29.708 28.738 0.029 0.000 1.280 82 Q HN 0.197 nan 8.270 nan 0.000 0.475 83 E N 0.000 120.306 120.200 0.176 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.522 56.400 0.203 0.000 0.976 83 E CB 0.000 29.781 29.700 0.135 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440