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 1voz_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 5.154 125.087 119.914 0.032 0.000 2.739 2 V HA 0.519 4.639 4.120 -0.000 0.000 0.293 2 V C -1.359 174.742 176.094 0.012 0.000 1.199 2 V CA -0.424 61.896 62.300 0.032 0.000 0.931 2 V CB 2.121 33.977 31.823 0.055 0.000 1.052 2 V HN 0.986 nan 8.190 nan 0.000 0.441 3 K N 5.040 125.437 120.400 -0.005 0.000 2.520 3 K HA 0.755 5.075 4.320 -0.000 0.000 0.256 3 K C -0.940 175.613 176.600 -0.079 0.000 1.033 3 K CA -0.785 55.482 56.287 -0.033 0.000 1.007 3 K CB 1.481 33.965 32.500 -0.027 0.000 1.330 3 K HN 0.650 nan 8.250 nan 0.000 0.507 4 I N 0.629 121.134 120.570 -0.109 0.000 2.692 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 4 I C -0.270 175.760 176.117 -0.144 0.000 1.200 4 I CA -0.668 60.526 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 3.973 124.378 120.500 -0.157 0.000 3.712 5 R HA 0.744 5.084 4.340 -0.000 0.000 0.250 5 R C -1.846 174.386 176.300 -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 0.333 121.526 121.223 -0.050 0.000 2.330 6 L HA 0.826 5.166 4.340 -0.000 0.000 0.271 6 L C -0.744 176.251 176.870 0.209 0.000 1.013 6 L CA -0.455 54.413 54.840 0.046 0.000 0.816 6 L CB 1.937 43.937 42.059 -0.098 0.000 1.287 6 L HN 0.873 nan 8.230 nan 0.000 0.435 7 A N 2.388 125.407 122.820 0.332 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 0.305 0.000 0.750 7 A CB 1.624 20.817 19.000 0.321 0.000 1.296 7 A HN 0.631 nan 8.150 nan 0.000 0.423 8 R N 0.801 121.370 120.500 0.114 0.000 2.510 8 R HA 0.618 4.958 4.340 -0.000 0.000 0.287 8 R C -2.494 173.784 176.300 -0.036 0.000 1.084 8 R CA -0.327 55.713 56.100 -0.100 0.000 0.934 8 R CB 1.024 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 3.190 123.123 119.950 -0.027 0.000 3.588 9 F HA 0.396 4.923 4.527 -0.000 0.000 0.396 9 F C -0.061 175.735 175.800 -0.007 0.000 1.213 9 F CA -0.071 57.925 58.000 -0.007 0.000 1.387 9 F CB 1.677 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 1.043 109.930 108.800 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 -0.181 174.758 174.900 0.065 0.000 1.241 10 G CA 0.325 45.488 45.100 0.104 0.000 1.334 10 G HN 0.618 nan 8.290 nan 0.000 0.717 11 S N -0.707 115.013 115.700 0.033 0.000 2.694 11 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 11 S C -0.319 174.295 174.600 0.022 0.000 1.080 11 S CA -0.434 57.783 58.200 0.030 0.000 0.953 11 S CB 1.755 64.972 63.200 0.029 0.000 1.313 11 S HN 0.528 nan 8.310 nan 0.000 0.555 12 K N -0.730 119.694 120.400 0.040 0.000 2.281 12 K HA 0.273 4.593 4.320 -0.000 0.000 0.242 12 K C -0.532 176.143 176.600 0.126 0.000 0.971 12 K CA -0.581 55.737 56.287 0.052 0.000 0.834 12 K CB 0.473 33.004 32.500 0.051 0.000 1.181 12 K HN 0.817 nan 8.250 nan 0.000 0.435 13 H N 1.155 120.224 119.070 -0.002 0.000 2.776 13 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 13 H C -1.237 174.105 175.328 0.022 0.000 1.161 13 H CA 1.462 57.513 56.048 0.006 0.000 1.147 13 H CB -0.663 29.102 29.762 0.005 0.000 1.366 13 H HN 0.664 nan 8.280 nan 0.000 0.397 14 N N 0.209 118.985 118.700 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 0.213 0.000 1.465 14 N CA -0.641 52.514 53.050 0.175 0.000 0.830 14 N CB 0.739 39.337 38.487 0.185 0.000 1.460 14 N HN 0.026 nan 8.380 nan 0.000 0.538 15 P HA 0.227 nan 4.420 nan 0.000 0.271 15 P C -1.077 176.201 177.300 -0.037 0.000 1.216 15 P CA 0.288 63.372 63.100 -0.026 0.000 0.771 15 P CB 0.810 32.417 31.700 -0.156 0.000 0.864 16 H N 0.884 119.857 119.070 -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 55.762 56.048 -0.050 0.000 1.504 16 H CB 0.099 29.867 29.762 0.010 0.000 1.754 16 H HN 0.278 nan 8.280 nan 0.000 0.505 17 Y N 1.700 122.137 120.300 0.227 0.000 2.397 17 Y HA 0.214 4.764 4.550 -0.000 0.000 0.335 17 Y C 1.537 177.554 175.900 0.196 0.000 1.213 17 Y CA 0.147 58.366 58.100 0.198 0.000 1.391 17 Y CB 0.774 39.336 38.460 0.170 0.000 1.293 17 Y HN 0.496 nan 8.280 nan 0.000 0.557 18 R N 1.545 122.223 120.500 0.297 0.000 1.571 18 R HA 0.663 5.003 4.340 -0.000 0.000 0.103 18 R C -0.749 175.618 176.300 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 0.177 120.748 120.570 0.002 0.000 3.006 19 I HA 0.309 4.479 4.170 -0.000 0.000 0.306 19 I C -1.297 174.529 176.117 -0.485 0.000 1.250 19 I CA -0.972 60.229 61.300 -0.165 0.000 0.996 19 I CB 2.878 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 4.974 124.539 119.914 -0.581 0.000 2.419 20 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 20 V C -0.629 175.104 176.094 -0.601 0.000 1.017 20 V CA -0.538 61.183 62.300 -0.964 0.000 0.844 20 V CB 1.803 33.305 31.823 -0.534 0.000 1.011 20 V HN 0.389 nan 8.190 nan 0.000 0.429 21 V N 4.296 123.876 119.914 -0.556 0.000 2.284 21 V HA 0.749 4.869 4.120 -0.000 0.000 0.274 21 V C 0.032 176.133 176.094 0.013 0.000 1.023 21 V CA 0.079 62.230 62.300 -0.247 0.000 0.808 21 V CB 1.258 32.935 31.823 -0.243 0.000 1.035 21 V HN 0.946 nan 8.190 nan 0.000 0.445 22 T N 1.784 116.366 114.554 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 -0.583 61.600 62.100 0.138 0.000 1.005 22 T CB 1.822 70.864 68.868 0.290 0.000 1.528 22 T HN 0.632 nan 8.240 nan 0.000 0.496 23 D N 1.610 122.059 120.400 0.082 0.000 2.520 23 D HA 0.161 4.801 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 0.694 54.730 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 0.712 nan 8.370 nan 0.000 0.494 24 A N 6.207 129.050 122.820 0.038 0.000 1.859 24 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 24 A C 1.634 179.240 177.584 0.035 0.000 1.209 24 A CA 1.202 53.257 52.037 0.030 0.000 0.639 24 A CB -0.288 18.723 19.000 0.017 0.000 0.835 24 A HN 0.744 nan 8.150 nan 0.000 0.450 25 R N 0.215 120.734 120.500 0.031 0.000 5.015 25 R HA 0.138 4.478 4.340 -0.000 0.000 0.181 25 R C 0.358 176.679 176.300 0.034 0.000 2.160 25 R CA 0.149 56.266 56.100 0.029 0.000 1.752 25 R CB -0.300 30.014 30.300 0.023 0.000 1.324 25 R HN 0.478 nan 8.270 nan 0.000 0.820 26 R N 0.201 120.727 120.500 0.043 0.000 3.378 26 R HA 0.362 4.702 4.340 -0.000 0.000 0.224 26 R C -0.324 176.005 176.300 0.049 0.000 1.689 26 R CA -0.951 55.175 56.100 0.044 0.000 0.985 26 R CB 0.739 31.069 30.300 0.051 0.000 1.957 26 R HN 0.017 nan 8.270 nan 0.000 0.541 27 K N 1.724 122.154 120.400 0.051 0.000 2.144 27 K HA 0.184 4.504 4.320 -0.000 0.000 0.270 27 K C 0.614 177.265 176.600 0.085 0.000 1.005 27 K CA -0.257 56.064 56.287 0.057 0.000 0.932 27 K CB 0.967 33.495 32.500 0.046 0.000 1.021 27 K HN 0.492 nan 8.250 nan 0.000 0.462 28 R N 0.530 121.089 120.500 0.098 0.000 2.325 28 R HA 0.026 4.366 4.340 -0.000 0.000 0.214 28 R C -0.598 175.812 176.300 0.184 0.000 0.961 28 R CA 0.592 56.775 56.100 0.138 0.000 1.086 28 R CB 0.031 30.400 30.300 0.116 0.000 1.037 28 R HN 0.489 nan 8.270 nan 0.000 0.493 29 D N 0.248 120.735 120.400 0.146 0.000 2.500 29 D HA 0.133 4.773 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 0.134 54.228 54.000 0.157 0.000 0.828 29 D CB 0.865 41.804 40.800 0.231 0.000 1.039 29 D HN 0.370 nan 8.370 nan 0.000 0.512 30 G N 0.439 109.221 108.800 -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 -0.350 0.000 1.300 30 G CA -0.312 44.719 45.100 -0.115 0.000 0.997 30 G HN -0.007 nan 8.290 nan 0.000 0.533 31 K N -1.439 118.779 120.400 -0.303 0.000 2.117 31 K HA 0.449 4.769 4.320 -0.000 0.000 0.240 31 K C -0.651 175.733 176.600 -0.359 0.000 1.031 31 K CA -0.422 55.608 56.287 -0.429 0.000 0.909 31 K CB 0.497 32.880 32.500 -0.194 0.000 1.097 31 K HN 0.478 nan 8.250 nan 0.000 0.492 32 Y N -0.601 119.701 120.300 0.003 0.000 3.224 32 Y HA 0.363 4.913 4.550 -0.000 0.000 0.301 32 Y C 0.938 176.847 175.900 0.014 0.000 1.663 32 Y CA -0.835 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 -1.668 119.040 120.570 0.229 0.000 4.770 33 I HA 0.198 4.368 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 0.272 61.662 61.300 0.150 0.000 1.320 33 I CB 0.960 39.050 38.000 0.150 0.000 1.319 33 I HN 0.358 nan 8.210 nan 0.000 0.462 34 E N 2.347 122.618 120.200 0.117 0.000 2.249 34 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 34 E C -0.521 176.128 176.600 0.082 0.000 0.950 34 E CA -0.646 55.807 56.400 0.089 0.000 0.827 34 E CB 1.530 31.240 29.700 0.018 0.000 1.220 34 E HN 0.029 nan 8.360 nan 0.000 0.411 35 K N 3.432 123.874 120.400 0.070 0.000 2.865 35 K HA 0.283 4.603 4.320 -0.000 0.000 0.259 35 K C -1.543 175.087 176.600 0.049 0.000 1.236 35 K CA -0.113 56.215 56.287 0.067 0.000 1.024 35 K CB -0.285 32.261 32.500 0.077 0.000 1.344 35 K HN 0.565 nan 8.250 nan 0.000 0.558 36 I N -0.326 120.268 120.570 0.040 0.000 2.854 36 I HA 0.675 4.845 4.170 -0.000 0.000 0.280 36 I C -0.353 175.792 176.117 0.048 0.000 1.482 36 I CA -0.677 60.648 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 2.701 111.544 108.800 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 -1.704 173.368 174.900 0.287 0.000 1.375 37 G CA -0.214 44.979 45.100 0.154 0.000 0.885 37 G HN 0.934 nan 8.290 nan 0.000 0.599 38 Y N -2.464 117.860 120.300 0.040 0.000 2.955 38 Y HA 0.806 5.356 4.550 -0.000 0.000 0.330 38 Y C -2.073 173.934 175.900 0.180 0.000 1.480 38 Y CA -1.694 56.472 58.100 0.110 0.000 1.096 38 Y CB 1.364 39.890 38.460 0.110 0.000 1.828 38 Y HN 1.569 nan 8.280 nan 0.000 0.428 39 Y N 1.501 121.588 120.300 -0.354 0.000 2.465 39 Y HA 0.360 4.910 4.550 -0.000 0.000 0.323 39 Y C -2.189 173.578 175.900 -0.221 0.000 1.191 39 Y CA -1.777 56.066 58.100 -0.427 0.000 1.082 39 Y CB 2.004 40.373 38.460 -0.151 0.000 1.334 39 Y HN 0.754 nan 8.280 nan 0.000 0.449 40 D N 7.820 127.832 120.400 -0.647 0.000 2.485 40 D HA 0.427 5.067 4.640 -0.000 0.000 0.256 40 D C -2.176 173.612 176.300 -0.853 0.000 1.141 40 D CA -2.472 51.212 54.000 -0.527 0.000 0.942 40 D CB 1.526 42.303 40.800 -0.038 0.000 1.003 40 D HN 0.301 nan 8.370 nan 0.000 0.507 41 P HA -0.205 nan 4.420 nan 0.000 0.215 41 P C 1.409 178.516 177.300 -0.323 0.000 1.163 41 P CA 1.084 63.712 63.100 -0.787 0.000 0.894 41 P CB 0.258 31.699 31.700 -0.432 0.000 0.791 42 R N -0.239 120.084 120.500 -0.294 0.000 2.174 42 R HA -0.172 4.168 4.340 -0.000 0.000 0.253 42 R C 0.806 177.050 176.300 -0.094 0.000 1.165 42 R CA 0.976 56.996 56.100 -0.133 0.000 0.984 42 R CB -1.340 28.912 30.300 -0.081 0.000 0.873 42 R HN 0.325 nan 8.270 nan 0.000 0.456 43 K N 0.532 120.869 120.400 -0.106 0.000 5.393 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.381 43 K C 0.002 176.534 176.600 -0.113 0.000 1.015 43 K CA 1.009 57.220 56.287 -0.128 0.000 1.190 43 K CB -0.647 31.766 32.500 -0.145 0.000 1.752 43 K HN 0.562 nan 8.250 nan 0.000 0.409 44 T N -2.658 111.845 114.554 -0.085 0.000 3.507 44 T HA 0.040 4.390 4.350 -0.000 0.000 0.280 44 T C 0.774 175.445 174.700 -0.047 0.000 0.976 44 T CA 0.365 62.430 62.100 -0.058 0.000 1.096 44 T CB -0.032 68.823 68.868 -0.021 0.000 1.168 44 T HN 0.529 nan 8.240 nan 0.000 0.463 45 T N 1.767 116.313 114.554 -0.012 0.000 2.882 45 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 45 T C -1.404 173.294 174.700 -0.003 0.000 1.014 45 T CA -1.333 60.775 62.100 0.013 0.000 1.049 45 T CB 0.915 69.820 68.868 0.061 0.000 1.001 45 T HN 0.078 nan 8.240 nan 0.000 0.525 46 P HA 0.024 nan 4.420 nan 0.000 0.228 46 P C -0.062 177.299 177.300 0.102 0.000 1.151 46 P CA 0.689 63.799 63.100 0.016 0.000 0.770 46 P CB 0.039 31.758 31.700 0.032 0.000 0.786 47 D N -0.616 119.879 120.400 0.160 0.000 2.185 47 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 47 D C 0.385 176.928 176.300 0.405 0.000 1.027 47 D CA -0.744 53.429 54.000 0.288 0.000 0.861 47 D CB 0.785 41.727 40.800 0.237 0.000 1.202 47 D HN 0.083 nan 8.370 nan 0.000 0.453 48 W N 3.692 125.039 121.300 0.078 0.000 1.979 48 W HA 0.196 4.856 4.660 -0.000 0.000 0.149 48 W C -1.917 174.463 176.519 -0.232 0.000 0.720 48 W CA -0.226 57.082 57.345 -0.061 0.000 0.929 48 W CB -0.387 29.045 29.460 -0.046 0.000 0.623 48 W HN 0.341 nan 8.180 nan 0.000 0.659 49 L N 2.944 123.884 121.223 -0.471 0.000 2.388 49 L HA 0.784 5.124 4.340 -0.000 0.000 0.264 49 L C -0.716 176.214 176.870 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 43.521 42.059 -0.959 0.000 1.338 49 L HN 0.035 nan 8.230 nan 0.000 0.414 50 K N 3.428 124.013 120.400 0.308 0.000 2.656 50 K HA 0.489 4.809 4.320 -0.000 0.000 0.253 50 K C -1.298 175.398 176.600 0.159 0.000 1.002 50 K CA -0.494 55.941 56.287 0.246 0.000 0.880 50 K CB 1.613 34.255 32.500 0.237 0.000 1.232 50 K HN 0.485 nan 8.250 nan 0.000 0.456 51 V N 1.460 121.419 119.914 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 -0.472 31.371 31.823 0.033 0.000 0.865 51 V HN 1.081 nan 8.190 nan 0.000 0.482 52 D N 0.789 121.199 120.400 0.016 0.000 3.357 52 D HA -0.151 4.489 4.640 -0.000 0.000 0.238 52 D C 0.428 176.728 176.300 -0.001 0.000 1.126 52 D CA 0.692 54.693 54.000 0.001 0.000 0.984 52 D CB -0.433 40.376 40.800 0.015 0.000 0.925 52 D HN 0.461 nan 8.370 nan 0.000 0.414 53 V N 0.750 120.631 119.914 -0.055 0.000 3.478 53 V HA 0.177 4.296 4.120 -0.000 0.000 0.323 53 V C 1.750 177.823 176.094 -0.035 0.000 1.241 53 V CA 0.883 63.149 62.300 -0.057 0.000 1.274 53 V CB 0.257 31.932 31.823 -0.247 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 -0.004 0.000 0.993 54 E CA 1.331 57.721 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 0.525 nan 8.360 nan 0.000 0.477 55 R N -0.840 119.699 120.500 0.064 0.000 2.437 55 R HA 0.331 4.671 4.340 -0.000 0.000 0.257 55 R C 0.078 176.437 176.300 0.098 0.000 0.927 55 R CA 0.624 56.762 56.100 0.064 0.000 1.078 55 R CB 0.581 31.008 30.300 0.212 0.000 1.161 55 R HN 0.069 nan 8.270 nan 0.000 0.529 56 A N 1.284 124.240 122.820 0.227 0.000 2.958 56 A HA 0.133 4.453 4.320 -0.000 0.000 0.247 56 A C 0.990 178.595 177.584 0.036 0.000 1.679 56 A CA 0.262 52.531 52.037 0.388 0.000 1.345 56 A CB -0.305 18.851 19.000 0.261 0.000 1.013 56 A HN 0.167 nan 8.150 nan 0.000 0.641 57 R N -1.868 118.452 120.500 -0.299 0.000 2.580 57 R HA 0.091 4.431 4.340 -0.000 0.000 0.285 57 R C -0.235 175.840 176.300 -0.375 0.000 0.947 57 R CA 0.058 56.019 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 0.571 nan 8.270 nan 0.000 0.506 58 Y N -0.252 119.467 120.300 -0.968 0.000 2.801 58 Y HA 0.145 4.695 4.550 -0.000 0.000 0.318 58 Y C 0.342 175.747 175.900 -0.826 0.000 1.073 58 Y CA -0.365 57.233 58.100 -0.836 0.000 1.360 58 Y CB 0.163 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 -1.361 119.901 121.300 -0.064 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 -0.068 57.239 57.345 -0.062 0.000 1.940 59 W CB -0.233 29.221 29.460 -0.010 0.000 1.116 59 W HN -0.142 nan 8.180 nan 0.000 0.600 60 L N 0.985 122.281 121.223 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 1.295 56.153 54.840 0.030 0.000 0.769 60 L CB -0.750 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 -0.073 115.508 115.700 -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 -0.322 0.000 1.030 61 S CA 1.824 59.829 58.200 -0.326 0.000 1.002 61 S CB -0.005 62.827 63.200 -0.614 0.000 0.829 61 S HN 0.386 nan 8.310 nan 0.000 0.467 62 V N -4.017 115.714 119.914 -0.305 0.000 3.502 62 V HA 0.700 4.820 4.120 -0.000 0.000 0.288 62 V C 1.084 177.152 176.094 -0.044 0.000 1.461 62 V CA 0.431 62.626 62.300 -0.175 0.000 1.029 62 V CB -0.038 31.675 31.823 -0.183 0.000 0.843 62 V HN 0.601 nan 8.190 nan 0.000 0.438 63 G N 0.203 108.998 108.800 -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 0.150 175.088 174.900 0.063 0.000 1.027 63 G CA -0.032 45.085 45.100 0.027 0.000 0.705 63 G HN 1.486 nan 8.290 nan 0.000 0.496 64 A N 0.221 123.116 122.820 0.125 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 0.074 52.181 52.037 0.116 0.000 0.925 64 A CB 0.657 19.793 19.000 0.228 0.000 1.152 64 A HN 0.313 nan 8.150 nan 0.000 0.544 65 Q N 2.990 122.794 119.800 0.006 0.000 2.345 65 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 65 Q C -2.107 173.856 176.000 -0.062 0.000 1.054 65 Q CA -1.650 54.145 55.803 -0.013 0.000 0.835 65 Q CB 2.555 31.291 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 -0.603 176.645 177.300 -0.086 0.000 1.419 66 P CA 0.122 63.158 63.100 -0.105 0.000 0.842 66 P CB 0.531 32.166 31.700 -0.108 0.000 2.041 67 T N -1.630 112.870 114.554 -0.091 0.000 2.769 67 T HA 0.154 4.503 4.350 -0.000 0.000 0.306 67 T C 0.346 174.995 174.700 -0.086 0.000 1.400 67 T CA -0.456 61.596 62.100 -0.081 0.000 1.007 67 T CB 0.885 69.700 68.868 -0.089 0.000 1.392 67 T HN 0.153 nan 8.240 nan 0.000 0.500 68 D N 0.683 121.038 120.400 -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 1.473 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 0.351 114.832 114.554 -0.122 0.000 3.010 69 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 69 T C 2.099 176.676 174.700 -0.204 0.000 1.047 69 T CA 0.680 62.679 62.100 -0.167 0.000 1.140 69 T CB 0.091 68.843 68.868 -0.193 0.000 0.885 69 T HN 0.124 nan 8.240 nan 0.000 0.464 70 A N 2.005 124.717 122.820 -0.181 0.000 1.859 70 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 70 A C 1.926 179.401 177.584 -0.182 0.000 1.198 70 A CA 1.512 53.436 52.037 -0.189 0.000 0.629 70 A CB -0.448 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 -0.288 120.128 120.500 -0.140 0.000 4.394 71 R HA 0.274 4.614 4.340 -0.000 0.000 0.257 71 R C 1.313 177.538 176.300 -0.124 0.000 1.727 71 R CA 0.077 56.105 56.100 -0.119 0.000 1.497 71 R CB -0.399 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 0.150 120.556 120.500 -0.157 0.000 2.062 72 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 72 R C 0.353 176.585 176.300 -0.113 0.000 1.125 72 R CA 1.305 57.322 56.100 -0.139 0.000 0.966 72 R CB 0.276 30.472 30.300 -0.174 0.000 0.861 72 R HN 0.391 nan 8.270 nan 0.000 0.433 73 L N 0.917 122.058 121.223 -0.137 0.000 3.443 73 L HA 0.214 4.554 4.340 -0.000 0.000 0.339 73 L C 0.136 176.940 176.870 -0.111 0.000 1.326 73 L CA -0.298 54.489 54.840 -0.089 0.000 0.920 73 L CB 1.206 43.259 42.059 -0.011 0.000 1.364 73 L HN 0.138 nan 8.230 nan 0.000 0.612 74 L N -0.062 121.089 121.223 -0.119 0.000 2.610 74 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 74 L C 0.620 177.467 176.870 -0.038 0.000 1.149 74 L CA 0.784 55.590 54.840 -0.058 0.000 0.872 74 L CB -0.364 41.682 42.059 -0.022 0.000 0.992 74 L HN 0.336 nan 8.230 nan 0.000 0.447 75 R N -0.446 119.953 120.500 -0.169 0.000 2.627 75 R HA 0.174 4.514 4.340 -0.000 0.000 0.251 75 R C 0.206 176.386 176.300 -0.200 0.000 1.524 75 R CA 0.028 55.897 56.100 -0.386 0.000 1.606 75 R CB 0.735 30.651 30.300 -0.640 0.000 1.396 75 R HN 0.125 nan 8.270 nan 0.000 0.724 76 Q N -0.289 119.475 119.800 -0.060 0.000 2.419 76 Q HA 0.362 4.702 4.340 -0.000 0.000 0.187 76 Q C 0.147 176.192 176.000 0.074 0.000 0.686 76 Q CA 0.434 56.239 55.803 0.003 0.000 0.897 76 Q CB 0.546 29.304 28.738 0.034 0.000 1.263 76 Q HN 0.335 nan 8.270 nan 0.000 0.457 77 A N 0.422 123.325 122.820 0.139 0.000 2.896 77 A HA 0.583 4.903 4.320 -0.000 0.000 0.232 77 A C 0.708 178.394 177.584 0.170 0.000 1.809 77 A CA 0.209 52.364 52.037 0.198 0.000 0.855 77 A CB -0.810 18.411 19.000 0.369 0.000 1.773 77 A HN 0.407 nan 8.150 nan 0.000 0.644 78 G N -1.100 107.813 108.800 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 0.461 45.655 45.100 0.158 0.000 2.037 78 G HN 0.561 nan 8.290 nan 0.000 0.560 79 V N 1.007 121.039 119.914 0.197 0.000 3.229 79 V HA 0.303 4.423 4.120 -0.000 0.000 0.239 79 V C -0.135 176.117 176.094 0.263 0.000 1.390 79 V CA 0.109 62.547 62.300 0.231 0.000 1.231 79 V CB 0.064 32.079 31.823 0.320 0.000 1.025 79 V HN 0.362 nan 8.190 nan 0.000 0.461 80 F N 1.562 121.528 119.950 0.027 0.000 2.310 80 F HA 0.552 5.079 4.527 -0.000 0.000 0.365 80 F C 1.198 177.015 175.800 0.029 0.000 1.080 80 F CA -1.093 56.923 58.000 0.027 0.000 1.187 80 F CB 0.978 39.992 39.000 0.023 0.000 1.465 80 F HN -0.143 nan 8.300 nan 0.000 0.496 81 R N 1.815 122.369 120.500 0.090 0.000 2.091 81 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 81 R C 0.719 177.066 176.300 0.077 0.000 1.136 81 R CA 1.589 57.732 56.100 0.071 0.000 0.959 81 R CB -0.048 30.270 30.300 0.029 0.000 0.856 81 R HN 0.652 nan 8.270 nan 0.000 0.437 82 Q N 0.500 120.340 119.800 0.065 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 0.943 29.699 28.738 0.029 0.000 1.280 82 Q HN 0.199 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