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 1vov_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 5.150 125.083 119.914 0.032 0.000 2.739 2 V HA 0.520 4.640 4.120 0.000 0.000 0.293 2 V C -1.365 174.736 176.094 0.012 0.000 1.199 2 V CA -0.423 61.896 62.300 0.032 0.000 0.931 2 V CB 2.126 33.982 31.823 0.055 0.000 1.052 2 V HN 0.985 nan 8.190 nan 0.000 0.441 3 K N 5.041 125.439 120.400 -0.005 0.000 2.520 3 K HA 0.755 5.075 4.320 0.000 0.000 0.256 3 K C -0.943 175.610 176.600 -0.079 0.000 1.033 3 K CA -0.789 55.478 56.287 -0.033 0.000 1.007 3 K CB 1.492 33.976 32.500 -0.027 0.000 1.330 3 K HN 0.650 nan 8.250 nan 0.000 0.507 4 I N 0.634 121.139 120.570 -0.109 0.000 2.692 4 I HA 0.338 4.508 4.170 0.000 0.000 0.293 4 I C -0.268 175.763 176.117 -0.145 0.000 1.200 4 I CA -0.670 60.524 61.300 -0.176 0.000 1.036 4 I CB 2.262 40.118 38.000 -0.240 0.000 1.258 4 I HN 0.732 nan 8.210 nan 0.000 0.421 5 R N 3.970 124.376 120.500 -0.157 0.000 3.712 5 R HA 0.744 5.084 4.340 0.000 0.000 0.250 5 R C -1.845 174.386 176.300 -0.115 0.000 1.123 5 R CA -0.875 55.155 56.100 -0.117 0.000 0.904 5 R CB 0.717 30.980 30.300 -0.061 0.000 1.585 5 R HN 0.237 nan 8.270 nan 0.000 0.418 6 L N 0.332 121.525 121.223 -0.050 0.000 2.330 6 L HA 0.826 5.166 4.340 0.000 0.000 0.271 6 L C -0.743 176.252 176.870 0.208 0.000 1.013 6 L CA -0.454 54.414 54.840 0.046 0.000 0.816 6 L CB 1.938 43.938 42.059 -0.098 0.000 1.287 6 L HN 0.873 nan 8.230 nan 0.000 0.435 7 A N 2.387 125.405 122.820 0.331 0.000 2.413 7 A HA 0.936 5.256 4.320 0.000 0.000 0.307 7 A C -0.942 176.776 177.584 0.223 0.000 1.087 7 A CA -0.651 51.569 52.037 0.304 0.000 0.750 7 A CB 1.624 20.817 19.000 0.321 0.000 1.296 7 A HN 0.630 nan 8.150 nan 0.000 0.423 8 R N 0.798 121.366 120.500 0.114 0.000 2.510 8 R HA 0.617 4.957 4.340 0.000 0.000 0.287 8 R C -2.495 173.783 176.300 -0.036 0.000 1.084 8 R CA -0.326 55.715 56.100 -0.100 0.000 0.934 8 R CB 1.023 31.140 30.300 -0.306 0.000 1.201 8 R HN 0.647 nan 8.270 nan 0.000 0.431 9 F N 3.188 123.121 119.950 -0.027 0.000 3.588 9 F HA 0.396 4.923 4.527 -0.000 0.000 0.396 9 F C -0.061 175.734 175.800 -0.007 0.000 1.213 9 F CA -0.070 57.926 58.000 -0.007 0.000 1.387 9 F CB 1.677 40.685 39.000 0.014 0.000 2.059 9 F HN 0.699 nan 8.300 nan 0.000 0.754 10 G N 1.048 109.936 108.800 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 -0.184 174.755 174.900 0.065 0.000 1.241 10 G CA 0.325 45.487 45.100 0.104 0.000 1.334 10 G HN 0.619 nan 8.290 nan 0.000 0.717 11 S N -0.706 115.014 115.700 0.033 0.000 2.694 11 S HA 0.745 5.215 4.470 0.000 0.000 0.286 11 S C -0.320 174.294 174.600 0.022 0.000 1.080 11 S CA -0.435 57.783 58.200 0.030 0.000 0.953 11 S CB 1.758 64.975 63.200 0.029 0.000 1.313 11 S HN 0.529 nan 8.310 nan 0.000 0.555 12 K N -0.724 119.700 120.400 0.040 0.000 2.281 12 K HA 0.273 4.593 4.320 0.000 0.000 0.242 12 K C -0.534 176.141 176.600 0.126 0.000 0.971 12 K CA -0.582 55.737 56.287 0.052 0.000 0.834 12 K CB 0.474 33.005 32.500 0.051 0.000 1.181 12 K HN 0.818 nan 8.250 nan 0.000 0.435 13 H N 1.167 120.236 119.070 -0.002 0.000 2.731 13 H HA -0.220 4.336 4.556 0.000 0.000 0.305 13 H C -1.237 174.104 175.328 0.022 0.000 1.132 13 H CA 1.459 57.510 56.048 0.006 0.000 1.148 13 H CB -0.660 29.105 29.762 0.005 0.000 1.379 13 H HN 0.664 nan 8.280 nan 0.000 0.398 14 N N 0.213 118.988 118.700 0.126 0.000 2.725 14 N HA 0.144 4.884 4.740 0.000 0.000 0.225 14 N C -2.936 172.702 175.510 0.214 0.000 1.465 14 N CA -0.640 52.516 53.050 0.175 0.000 0.830 14 N CB 0.735 39.334 38.487 0.185 0.000 1.460 14 N HN 0.028 nan 8.380 nan 0.000 0.538 15 P HA 0.226 nan 4.420 nan 0.000 0.271 15 P C -1.076 176.202 177.300 -0.038 0.000 1.216 15 P CA 0.290 63.375 63.100 -0.026 0.000 0.771 15 P CB 0.808 32.414 31.700 -0.156 0.000 0.864 16 H N 0.887 119.861 119.070 -0.161 0.000 3.240 16 H HA 0.314 4.870 4.556 0.000 0.000 0.326 16 H C -0.617 174.702 175.328 -0.015 0.000 1.015 16 H CA -0.255 55.763 56.048 -0.051 0.000 1.504 16 H CB 0.102 29.870 29.762 0.010 0.000 1.754 16 H HN 0.279 nan 8.280 nan 0.000 0.505 17 Y N 1.703 122.139 120.300 0.227 0.000 2.397 17 Y HA 0.214 4.764 4.550 0.000 0.000 0.335 17 Y C 1.536 177.553 175.900 0.196 0.000 1.213 17 Y CA 0.147 58.366 58.100 0.198 0.000 1.391 17 Y CB 0.775 39.337 38.460 0.170 0.000 1.293 17 Y HN 0.496 nan 8.280 nan 0.000 0.557 18 R N 1.543 122.222 120.500 0.297 0.000 1.571 18 R HA 0.663 5.003 4.340 0.000 0.000 0.103 18 R C -0.752 175.616 176.300 0.113 0.000 1.422 18 R CA -0.738 55.492 56.100 0.217 0.000 1.875 18 R CB 0.344 30.771 30.300 0.211 0.000 1.159 18 R HN 0.521 nan 8.270 nan 0.000 0.637 19 I N 0.184 120.755 120.570 0.002 0.000 3.006 19 I HA 0.308 4.478 4.170 0.000 0.000 0.306 19 I C -1.299 174.527 176.117 -0.485 0.000 1.250 19 I CA -0.970 60.231 61.300 -0.165 0.000 0.996 19 I CB 2.879 40.796 38.000 -0.139 0.000 1.261 19 I HN 0.072 nan 8.210 nan 0.000 0.442 20 V N 4.995 124.561 119.914 -0.580 0.000 2.419 20 V HA 0.320 4.440 4.120 0.000 0.000 0.287 20 V C -0.626 175.107 176.094 -0.601 0.000 1.017 20 V CA -0.539 61.182 62.300 -0.965 0.000 0.844 20 V CB 1.804 33.306 31.823 -0.535 0.000 1.011 20 V HN 0.390 nan 8.190 nan 0.000 0.429 21 V N 4.302 123.883 119.914 -0.555 0.000 2.284 21 V HA 0.750 4.870 4.120 0.000 0.000 0.274 21 V C 0.032 176.134 176.094 0.013 0.000 1.023 21 V CA 0.079 62.230 62.300 -0.247 0.000 0.808 21 V CB 1.257 32.934 31.823 -0.243 0.000 1.035 21 V HN 0.946 nan 8.190 nan 0.000 0.445 22 T N 1.789 116.371 114.554 0.047 0.000 2.733 22 T HA 0.193 4.543 4.350 0.000 0.000 0.312 22 T C -1.578 173.172 174.700 0.084 0.000 1.590 22 T CA -0.584 61.599 62.100 0.138 0.000 1.005 22 T CB 1.820 70.862 68.868 0.290 0.000 1.528 22 T HN 0.633 nan 8.240 nan 0.000 0.496 23 D N 1.613 122.062 120.400 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 0.695 54.731 54.000 0.060 0.000 0.877 23 D CB 1.340 42.172 40.800 0.053 0.000 1.150 23 D HN 0.713 nan 8.370 nan 0.000 0.494 24 A N 6.210 129.053 122.820 0.038 0.000 1.859 24 A HA -0.228 4.092 4.320 0.000 0.000 0.218 24 A C 1.635 179.241 177.584 0.035 0.000 1.209 24 A CA 1.201 53.256 52.037 0.030 0.000 0.639 24 A CB -0.289 18.721 19.000 0.017 0.000 0.835 24 A HN 0.745 nan 8.150 nan 0.000 0.450 25 R N 0.217 120.736 120.500 0.031 0.000 5.015 25 R HA 0.136 4.476 4.340 0.000 0.000 0.181 25 R C 0.361 176.681 176.300 0.034 0.000 2.160 25 R CA 0.151 56.268 56.100 0.029 0.000 1.752 25 R CB -0.304 30.010 30.300 0.023 0.000 1.324 25 R HN 0.479 nan 8.270 nan 0.000 0.820 26 R N 0.201 120.727 120.500 0.043 0.000 3.378 26 R HA 0.362 4.702 4.340 0.000 0.000 0.224 26 R C -0.323 176.007 176.300 0.049 0.000 1.689 26 R CA -0.951 55.176 56.100 0.044 0.000 0.985 26 R CB 0.733 31.064 30.300 0.051 0.000 1.957 26 R HN 0.017 nan 8.270 nan 0.000 0.541 27 K N 1.724 122.155 120.400 0.051 0.000 2.144 27 K HA 0.184 4.504 4.320 0.000 0.000 0.270 27 K C 0.616 177.267 176.600 0.085 0.000 1.005 27 K CA -0.256 56.065 56.287 0.057 0.000 0.932 27 K CB 0.965 33.493 32.500 0.047 0.000 1.021 27 K HN 0.491 nan 8.250 nan 0.000 0.462 28 R N 0.526 121.085 120.500 0.099 0.000 2.325 28 R HA 0.027 4.367 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 0.592 56.775 56.100 0.138 0.000 1.086 28 R CB 0.032 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 0.252 120.739 120.400 0.146 0.000 2.500 29 D HA 0.134 4.774 4.640 0.000 0.000 0.217 29 D C 0.749 177.039 176.300 -0.016 0.000 1.159 29 D CA 0.133 54.227 54.000 0.157 0.000 0.828 29 D CB 0.867 41.806 40.800 0.231 0.000 1.039 29 D HN 0.370 nan 8.370 nan 0.000 0.512 30 G N 0.436 109.219 108.800 -0.029 0.000 2.647 30 G HA2 0.067 4.027 3.960 0.000 0.000 0.271 30 G HA3 0.067 4.027 3.960 0.000 0.000 0.271 30 G C 0.347 175.038 174.900 -0.349 0.000 1.300 30 G CA -0.310 44.721 45.100 -0.115 0.000 0.997 30 G HN -0.006 nan 8.290 nan 0.000 0.533 31 K N -1.449 118.769 120.400 -0.302 0.000 2.117 31 K HA 0.452 4.772 4.320 0.000 0.000 0.240 31 K C -0.654 175.730 176.600 -0.361 0.000 1.031 31 K CA -0.430 55.600 56.287 -0.429 0.000 0.909 31 K CB 0.504 32.888 32.500 -0.194 0.000 1.097 31 K HN 0.478 nan 8.250 nan 0.000 0.492 32 Y N -0.604 119.698 120.300 0.003 0.000 3.224 32 Y HA 0.364 4.914 4.550 0.000 0.000 0.301 32 Y C 0.937 176.846 175.900 0.014 0.000 1.663 32 Y CA -0.834 57.268 58.100 0.004 0.000 0.995 32 Y CB 0.437 38.894 38.460 -0.005 0.000 1.381 32 Y HN 0.341 nan 8.280 nan 0.000 0.643 33 I N -1.669 119.038 120.570 0.229 0.000 4.770 33 I HA 0.197 4.367 4.170 0.000 0.000 0.327 33 I C -0.317 175.884 176.117 0.139 0.000 1.271 33 I CA 0.273 61.663 61.300 0.150 0.000 1.320 33 I CB 0.963 39.054 38.000 0.151 0.000 1.319 33 I HN 0.357 nan 8.210 nan 0.000 0.462 34 E N 2.348 122.618 120.200 0.117 0.000 2.249 34 E HA 0.453 4.803 4.350 0.000 0.000 0.263 34 E C -0.526 176.124 176.600 0.082 0.000 0.950 34 E CA -0.647 55.807 56.400 0.089 0.000 0.827 34 E CB 1.531 31.242 29.700 0.018 0.000 1.220 34 E HN 0.029 nan 8.360 nan 0.000 0.411 35 K N 3.430 123.871 120.400 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 -0.113 56.214 56.287 0.067 0.000 1.024 35 K CB -0.286 32.260 32.500 0.077 0.000 1.344 35 K HN 0.565 nan 8.250 nan 0.000 0.558 36 I N -0.313 120.281 120.570 0.040 0.000 2.854 36 I HA 0.675 4.845 4.170 0.000 0.000 0.280 36 I C -0.353 175.793 176.117 0.048 0.000 1.482 36 I CA -0.676 60.649 61.300 0.040 0.000 0.884 36 I CB 1.391 39.423 38.000 0.053 0.000 1.600 36 I HN 0.500 nan 8.210 nan 0.000 0.585 37 G N 2.698 111.541 108.800 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 -1.706 173.366 174.900 0.287 0.000 1.375 37 G CA -0.214 44.978 45.100 0.154 0.000 0.885 37 G HN 0.933 nan 8.290 nan 0.000 0.599 38 Y N -2.466 117.858 120.300 0.040 0.000 2.955 38 Y HA 0.806 5.356 4.550 0.000 0.000 0.330 38 Y C -2.076 173.932 175.900 0.180 0.000 1.480 38 Y CA -1.695 56.471 58.100 0.110 0.000 1.096 38 Y CB 1.369 39.895 38.460 0.110 0.000 1.828 38 Y HN 1.567 nan 8.280 nan 0.000 0.428 39 Y N 1.503 121.590 120.300 -0.355 0.000 2.465 39 Y HA 0.359 4.909 4.550 0.000 0.000 0.323 39 Y C -2.187 173.580 175.900 -0.222 0.000 1.191 39 Y CA -1.775 56.068 58.100 -0.427 0.000 1.082 39 Y CB 2.002 40.371 38.460 -0.152 0.000 1.334 39 Y HN 0.754 nan 8.280 nan 0.000 0.449 40 D N 7.831 127.842 120.400 -0.648 0.000 2.485 40 D HA 0.426 5.066 4.640 0.000 0.000 0.256 40 D C -2.172 173.615 176.300 -0.855 0.000 1.141 40 D CA -2.473 51.210 54.000 -0.527 0.000 0.942 40 D CB 1.524 42.301 40.800 -0.039 0.000 1.003 40 D HN 0.301 nan 8.370 nan 0.000 0.507 41 P HA -0.205 nan 4.420 nan 0.000 0.215 41 P C 1.410 178.516 177.300 -0.322 0.000 1.163 41 P CA 1.083 63.711 63.100 -0.786 0.000 0.894 41 P CB 0.258 31.698 31.700 -0.432 0.000 0.791 42 R N -0.240 120.084 120.500 -0.294 0.000 2.174 42 R HA -0.172 4.168 4.340 0.000 0.000 0.253 42 R C 0.807 177.051 176.300 -0.094 0.000 1.165 42 R CA 0.976 56.996 56.100 -0.133 0.000 0.984 42 R CB -1.339 28.913 30.300 -0.081 0.000 0.873 42 R HN 0.325 nan 8.270 nan 0.000 0.456 43 K N 0.528 120.864 120.400 -0.106 0.000 5.393 43 K HA -0.222 4.098 4.320 0.000 0.000 0.381 43 K C -0.001 176.532 176.600 -0.113 0.000 1.015 43 K CA 1.009 57.219 56.287 -0.128 0.000 1.190 43 K CB -0.648 31.765 32.500 -0.145 0.000 1.752 43 K HN 0.562 nan 8.250 nan 0.000 0.409 44 T N -2.662 111.841 114.554 -0.085 0.000 3.507 44 T HA 0.040 4.390 4.350 0.000 0.000 0.280 44 T C 0.772 175.443 174.700 -0.047 0.000 0.976 44 T CA 0.364 62.429 62.100 -0.058 0.000 1.096 44 T CB -0.031 68.825 68.868 -0.021 0.000 1.168 44 T HN 0.528 nan 8.240 nan 0.000 0.463 45 T N 1.767 116.314 114.554 -0.012 0.000 2.882 45 T HA 0.461 4.811 4.350 0.000 0.000 0.287 45 T C -1.411 173.287 174.700 -0.003 0.000 1.014 45 T CA -1.336 60.772 62.100 0.013 0.000 1.049 45 T CB 0.918 69.823 68.868 0.061 0.000 1.001 45 T HN 0.076 nan 8.240 nan 0.000 0.525 46 P HA 0.026 nan 4.420 nan 0.000 0.228 46 P C -0.066 177.295 177.300 0.103 0.000 1.151 46 P CA 0.683 63.792 63.100 0.016 0.000 0.770 46 P CB 0.040 31.759 31.700 0.032 0.000 0.786 47 D N -0.613 119.883 120.400 0.160 0.000 2.185 47 D HA 0.255 4.895 4.640 0.000 0.000 0.247 47 D C 0.383 176.926 176.300 0.405 0.000 1.027 47 D CA -0.745 53.428 54.000 0.288 0.000 0.861 47 D CB 0.792 41.734 40.800 0.237 0.000 1.202 47 D HN 0.081 nan 8.370 nan 0.000 0.453 48 W N 3.684 125.030 121.300 0.077 0.000 1.979 48 W HA 0.195 4.855 4.660 0.000 0.000 0.149 48 W C -1.916 174.463 176.519 -0.233 0.000 0.720 48 W CA -0.225 57.083 57.345 -0.062 0.000 0.929 48 W CB -0.384 29.048 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 -0.473 0.000 2.388 49 L HA 0.785 5.125 4.340 0.000 0.000 0.264 49 L C -0.714 176.216 176.870 0.100 0.000 0.998 49 L CA -0.819 53.720 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 3.419 124.004 120.400 0.308 0.000 2.656 50 K HA 0.488 4.808 4.320 0.000 0.000 0.253 50 K C -1.299 175.396 176.600 0.159 0.000 1.002 50 K CA -0.494 55.941 56.287 0.247 0.000 0.880 50 K CB 1.614 34.256 32.500 0.237 0.000 1.232 50 K HN 0.485 nan 8.250 nan 0.000 0.456 51 V N 1.462 121.421 119.914 0.075 0.000 2.806 51 V HA 0.034 4.154 4.120 0.000 0.000 0.239 51 V C 0.063 176.178 176.094 0.035 0.000 1.113 51 V CA 0.909 63.239 62.300 0.050 0.000 1.137 51 V CB -0.470 31.373 31.823 0.033 0.000 0.865 51 V HN 1.081 nan 8.190 nan 0.000 0.482 52 D N 0.786 121.196 120.400 0.016 0.000 3.357 52 D HA -0.151 4.489 4.640 0.000 0.000 0.238 52 D C 0.433 176.733 176.300 -0.001 0.000 1.126 52 D CA 0.693 54.694 54.000 0.001 0.000 0.984 52 D CB -0.428 40.381 40.800 0.015 0.000 0.925 52 D HN 0.460 nan 8.370 nan 0.000 0.414 53 V N 0.754 120.635 119.914 -0.055 0.000 3.513 53 V HA 0.173 4.293 4.120 0.000 0.000 0.311 53 V C 1.753 177.826 176.094 -0.034 0.000 1.218 53 V CA 0.892 63.158 62.300 -0.057 0.000 1.266 53 V CB 0.250 31.925 31.823 -0.247 0.000 1.074 53 V HN 0.422 nan 8.190 nan 0.000 0.421 54 E N 1.499 121.692 120.200 -0.013 0.000 2.209 54 E HA -0.172 4.178 4.350 0.000 0.000 0.196 54 E C 2.070 178.667 176.600 -0.004 0.000 0.993 54 E CA 1.334 57.724 56.400 -0.016 0.000 0.819 54 E CB -0.016 29.679 29.700 -0.007 0.000 0.745 54 E HN 0.524 nan 8.360 nan 0.000 0.477 55 R N -0.835 119.704 120.500 0.064 0.000 2.437 55 R HA 0.331 4.671 4.340 0.000 0.000 0.257 55 R C 0.073 176.433 176.300 0.100 0.000 0.927 55 R CA 0.624 56.762 56.100 0.064 0.000 1.078 55 R CB 0.583 31.011 30.300 0.213 0.000 1.161 55 R HN 0.069 nan 8.270 nan 0.000 0.529 56 A N 1.279 124.235 122.820 0.228 0.000 2.958 56 A HA 0.136 4.456 4.320 0.000 0.000 0.247 56 A C 0.989 178.595 177.584 0.037 0.000 1.679 56 A CA 0.252 52.523 52.037 0.390 0.000 1.345 56 A CB -0.302 18.855 19.000 0.261 0.000 1.013 56 A HN 0.167 nan 8.150 nan 0.000 0.641 57 R N -1.862 118.459 120.500 -0.298 0.000 2.580 57 R HA 0.092 4.432 4.340 0.000 0.000 0.285 57 R C -0.231 175.844 176.300 -0.375 0.000 0.947 57 R CA 0.060 56.021 56.100 -0.232 0.000 1.102 57 R CB 0.415 30.640 30.300 -0.126 0.000 1.696 57 R HN 0.572 nan 8.270 nan 0.000 0.506 58 Y N -0.253 119.466 120.300 -0.968 0.000 2.801 58 Y HA 0.144 4.694 4.550 0.000 0.000 0.318 58 Y C 0.341 175.744 175.900 -0.828 0.000 1.073 58 Y CA -0.364 57.234 58.100 -0.837 0.000 1.360 58 Y CB 0.164 38.147 38.460 -0.795 0.000 1.220 58 Y HN 0.079 nan 8.280 nan 0.000 0.536 59 W N -1.364 119.898 121.300 -0.063 0.000 3.103 59 W HA 0.112 4.772 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 -0.067 57.241 57.345 -0.062 0.000 1.940 59 W CB -0.231 29.223 29.460 -0.010 0.000 1.116 59 W HN -0.141 nan 8.180 nan 0.000 0.600 60 L N 0.980 122.275 121.223 0.120 0.000 2.191 60 L HA -0.194 4.146 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 56.152 54.840 0.030 0.000 0.769 60 L CB -0.748 41.330 42.059 0.032 0.000 0.908 60 L HN 0.096 nan 8.230 nan 0.000 0.438 61 S N -0.071 115.510 115.700 -0.198 0.000 2.383 61 S HA -0.145 4.325 4.470 0.000 0.000 0.229 61 S C 1.595 176.001 174.600 -0.323 0.000 1.030 61 S CA 1.825 59.829 58.200 -0.326 0.000 1.002 61 S CB -0.004 62.828 63.200 -0.613 0.000 0.829 61 S HN 0.386 nan 8.310 nan 0.000 0.467 62 V N -4.016 115.714 119.914 -0.305 0.000 3.502 62 V HA 0.700 4.820 4.120 0.000 0.000 0.288 62 V C 1.082 177.149 176.094 -0.044 0.000 1.461 62 V CA 0.430 62.626 62.300 -0.175 0.000 1.029 62 V CB -0.039 31.674 31.823 -0.184 0.000 0.843 62 V HN 0.602 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 0.149 175.087 174.900 0.063 0.000 1.027 63 G CA -0.032 45.084 45.100 0.027 0.000 0.705 63 G HN 1.487 nan 8.290 nan 0.000 0.496 64 A N 0.223 123.119 122.820 0.126 0.000 2.279 64 A HA 0.802 5.122 4.320 0.000 0.000 0.306 64 A C 0.077 177.704 177.584 0.072 0.000 1.300 64 A CA 0.072 52.179 52.037 0.117 0.000 0.925 64 A CB 0.653 19.790 19.000 0.229 0.000 1.152 64 A HN 0.313 nan 8.150 nan 0.000 0.544 65 Q N 2.992 122.796 119.800 0.007 0.000 2.345 65 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 65 Q C -2.104 173.859 176.000 -0.061 0.000 1.054 65 Q CA -1.652 54.144 55.803 -0.012 0.000 0.835 65 Q CB 2.540 31.276 28.738 -0.004 0.000 1.339 65 Q HN 0.518 nan 8.270 nan 0.000 0.447 66 P HA 0.222 nan 4.420 nan 0.000 0.313 66 P C -0.603 176.646 177.300 -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 2.769 67 T HA 0.154 4.504 4.350 0.000 0.000 0.306 67 T C 0.347 174.996 174.700 -0.086 0.000 1.400 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 1.392 67 T HN 0.152 nan 8.240 nan 0.000 0.500 68 D N 0.684 121.038 120.400 -0.075 0.000 2.221 68 D HA -0.076 4.564 4.640 0.000 0.000 0.204 68 D C 1.569 177.809 176.300 -0.100 0.000 0.982 68 D CA 1.474 55.428 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 0.353 114.834 114.554 -0.122 0.000 3.010 69 T HA 0.115 4.465 4.350 0.000 0.000 0.252 69 T C 2.099 176.677 174.700 -0.204 0.000 1.047 69 T CA 0.681 62.681 62.100 -0.167 0.000 1.140 69 T CB 0.090 68.842 68.868 -0.193 0.000 0.885 69 T HN 0.124 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 -0.104 4.216 4.320 0.000 0.000 0.217 70 A C 1.928 179.403 177.584 -0.182 0.000 1.198 70 A CA 1.514 53.438 52.037 -0.189 0.000 0.629 70 A CB -0.449 18.455 19.000 -0.159 0.000 0.830 70 A HN 0.350 nan 8.150 nan 0.000 0.446 71 R N -0.288 120.128 120.500 -0.140 0.000 4.394 71 R HA 0.273 4.613 4.340 0.000 0.000 0.257 71 R C 1.317 177.542 176.300 -0.124 0.000 1.727 71 R CA 0.079 56.108 56.100 -0.119 0.000 1.497 71 R CB -0.400 29.851 30.300 -0.082 0.000 1.406 71 R HN 0.558 nan 8.270 nan 0.000 0.745 72 R N 0.139 120.545 120.500 -0.157 0.000 2.062 72 R HA 0.077 4.417 4.340 0.000 0.000 0.226 72 R C 0.353 176.585 176.300 -0.113 0.000 1.125 72 R CA 1.306 57.323 56.100 -0.138 0.000 0.966 72 R CB 0.275 30.471 30.300 -0.174 0.000 0.861 72 R HN 0.390 nan 8.270 nan 0.000 0.433 73 L N 0.926 122.067 121.223 -0.137 0.000 3.443 73 L HA 0.215 4.555 4.340 0.000 0.000 0.339 73 L C 0.137 176.941 176.870 -0.111 0.000 1.326 73 L CA -0.299 54.488 54.840 -0.089 0.000 0.920 73 L CB 1.208 43.261 42.059 -0.011 0.000 1.364 73 L HN 0.139 nan 8.230 nan 0.000 0.612 74 L N -0.061 121.090 121.223 -0.119 0.000 2.610 74 L HA 0.067 4.407 4.340 0.000 0.000 0.232 74 L C 0.618 177.465 176.870 -0.038 0.000 1.149 74 L CA 0.784 55.589 54.840 -0.057 0.000 0.872 74 L CB -0.363 41.683 42.059 -0.022 0.000 0.992 74 L HN 0.336 nan 8.230 nan 0.000 0.447 75 R N -0.441 119.957 120.500 -0.169 0.000 2.627 75 R HA 0.175 4.515 4.340 0.000 0.000 0.251 75 R C 0.202 176.382 176.300 -0.200 0.000 1.524 75 R CA 0.028 55.897 56.100 -0.385 0.000 1.606 75 R CB 0.739 30.655 30.300 -0.640 0.000 1.396 75 R HN 0.125 nan 8.270 nan 0.000 0.724 76 Q N -0.283 119.481 119.800 -0.060 0.000 2.360 76 Q HA 0.362 4.702 4.340 0.000 0.000 0.178 76 Q C 0.144 176.188 176.000 0.074 0.000 0.673 76 Q CA 0.434 56.239 55.803 0.003 0.000 0.896 76 Q CB 0.542 29.300 28.738 0.034 0.000 1.234 76 Q HN 0.335 nan 8.270 nan 0.000 0.416 77 A N 0.426 123.329 122.820 0.139 0.000 2.768 77 A HA 0.583 4.903 4.320 0.000 0.000 0.239 77 A C 0.711 178.396 177.584 0.170 0.000 1.794 77 A CA 0.211 52.367 52.037 0.198 0.000 0.853 77 A CB -0.813 18.408 19.000 0.368 0.000 1.725 77 A HN 0.409 nan 8.150 nan 0.000 0.648 78 G N -1.105 107.808 108.800 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 0.069 175.056 174.900 0.144 0.000 0.731 78 G CA 0.460 45.654 45.100 0.157 0.000 2.037 78 G HN 0.561 nan 8.290 nan 0.000 0.560 79 V N 1.001 121.033 119.914 0.197 0.000 3.229 79 V HA 0.303 4.423 4.120 0.000 0.000 0.239 79 V C -0.137 176.115 176.094 0.264 0.000 1.390 79 V CA 0.108 62.547 62.300 0.230 0.000 1.231 79 V CB 0.065 32.080 31.823 0.320 0.000 1.025 79 V HN 0.362 nan 8.190 nan 0.000 0.461 80 F N 1.556 121.522 119.950 0.027 0.000 2.310 80 F HA 0.551 5.078 4.527 -0.000 0.000 0.365 80 F C 1.197 177.015 175.800 0.029 0.000 1.080 80 F CA -1.084 56.932 58.000 0.027 0.000 1.187 80 F CB 0.987 40.001 39.000 0.023 0.000 1.465 80 F HN -0.144 nan 8.300 nan 0.000 0.496 81 R N 1.811 122.365 120.500 0.090 0.000 2.091 81 R HA -0.127 4.213 4.340 0.000 0.000 0.238 81 R C 0.719 177.065 176.300 0.077 0.000 1.136 81 R CA 1.584 57.726 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 0.653 nan 8.270 nan 0.000 0.437 82 Q N 0.491 120.330 119.800 0.066 0.000 2.842 82 Q HA 0.245 4.585 4.340 0.000 0.000 0.323 82 Q C -1.006 175.072 176.000 0.130 0.000 1.111 82 Q CA -0.411 55.434 55.803 0.071 0.000 1.047 82 Q CB 0.942 29.697 28.738 0.029 0.000 1.280 82 Q HN 0.198 nan 8.270 nan 0.000 0.475 83 E N 0.000 120.305 120.200 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