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 3lo3_1_D DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.021 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 0 N N 0.685 119.398 118.700 0.022 0.000 2.502 0 N HA 0.673 5.413 4.740 -0.000 0.000 0.280 0 N C -0.592 174.938 175.510 0.032 0.000 1.223 0 N CA -0.857 52.207 53.050 0.024 0.000 0.966 0 N CB 1.407 39.906 38.487 0.020 0.000 1.203 0 N HN 0.646 nan 8.380 nan 0.000 0.565 1 A N 0.797 123.637 122.820 0.034 0.000 2.910 1 A HA 0.339 4.659 4.320 -0.000 0.000 0.316 1 A C 0.005 177.612 177.584 0.039 0.000 1.493 1 A CA -0.670 51.394 52.037 0.046 0.000 1.150 1 A CB -1.189 17.838 19.000 0.044 0.000 1.159 1 A HN 0.644 nan 8.150 nan 0.000 0.526 2 T N 1.682 116.254 114.554 0.031 0.000 2.946 2 T HA 0.382 4.732 4.350 -0.000 0.000 0.312 2 T C 0.626 175.278 174.700 -0.080 0.000 1.066 2 T CA 0.853 62.914 62.100 -0.064 0.000 1.138 2 T CB 0.778 69.585 68.868 -0.101 0.000 1.014 2 T HN 0.954 nan 8.240 nan 0.000 0.544 3 A N 2.260 124.969 122.820 -0.185 0.000 2.350 3 A HA 0.816 5.136 4.320 -0.000 0.000 0.318 3 A C -1.427 175.986 177.584 -0.286 0.000 1.132 3 A CA -0.863 51.127 52.037 -0.078 0.000 0.811 3 A CB 1.081 20.089 19.000 0.013 0.000 1.313 3 A HN 0.810 nan 8.150 nan 0.000 0.454 4 Y N -0.637 119.735 120.300 0.120 0.000 2.492 4 Y HA 0.582 5.132 4.550 -0.000 0.000 0.346 4 Y C -0.274 175.695 175.900 0.115 0.000 0.997 4 Y CA -0.493 57.686 58.100 0.131 0.000 1.025 4 Y CB 2.100 40.605 38.460 0.075 0.000 1.263 4 Y HN 0.505 nan 8.280 nan 0.000 0.454 5 I N 4.339 125.081 120.570 0.287 0.000 2.433 5 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 5 I C -0.823 175.385 176.117 0.151 0.000 1.001 5 I CA -0.694 60.734 61.300 0.213 0.000 1.119 5 I CB 1.687 39.847 38.000 0.266 0.000 1.289 5 I HN 0.455 nan 8.210 nan 0.000 0.438 6 I N 6.455 127.080 120.570 0.091 0.000 2.406 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 6 I C -0.613 175.458 176.117 -0.076 0.000 0.999 6 I CA -0.794 60.520 61.300 0.024 0.000 1.124 6 I CB 2.039 40.065 38.000 0.042 0.000 1.289 6 I HN 0.176 nan 8.210 nan 0.000 0.441 7 V N 4.899 124.714 119.914 -0.165 0.000 2.459 7 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 7 V C 0.473 176.503 176.094 -0.107 0.000 1.029 7 V CA -0.562 61.535 62.300 -0.338 0.000 0.874 7 V CB 1.662 33.123 31.823 -0.604 0.000 0.985 7 V HN 0.874 nan 8.190 nan 0.000 0.438 8 G N 5.295 114.054 108.800 -0.070 0.000 2.379 8 G HA2 0.730 4.690 3.960 -0.000 0.000 0.327 8 G HA3 0.730 4.690 3.960 -0.000 0.000 0.327 8 G C -1.061 173.593 174.900 -0.410 0.000 1.145 8 G CA -0.393 44.740 45.100 0.056 0.000 0.905 8 G HN 0.652 nan 8.290 nan 0.000 0.466 9 L N 0.137 121.183 121.223 -0.295 0.000 2.465 9 L HA 0.886 5.226 4.340 -0.000 0.000 0.257 9 L C -0.545 176.264 176.870 -0.102 0.000 0.988 9 L CA -1.160 53.467 54.840 -0.356 0.000 0.827 9 L CB 0.930 42.905 42.059 -0.140 0.000 1.397 9 L HN 0.543 nan 8.230 nan 0.000 0.410 10 T N -0.765 113.777 114.554 -0.020 0.000 2.815 10 T HA 0.673 5.023 4.350 -0.000 0.000 0.289 10 T C -2.797 171.933 174.700 0.050 0.000 1.000 10 T CA -1.656 60.500 62.100 0.093 0.000 0.958 10 T CB 1.174 70.152 68.868 0.183 0.000 0.944 10 T HN 0.515 nan 8.240 nan 0.000 0.442 11 P HA 0.227 nan 4.420 nan 0.000 0.264 11 P C 0.208 177.528 177.300 0.034 0.000 1.193 11 P CA -0.201 62.923 63.100 0.041 0.000 0.763 11 P CB 0.888 32.616 31.700 0.045 0.000 0.810 12 K N 1.355 121.771 120.400 0.026 0.000 2.758 12 K HA 0.102 4.422 4.320 -0.000 0.000 0.247 12 K C 0.325 176.937 176.600 0.019 0.000 1.155 12 K CA -0.100 56.199 56.287 0.019 0.000 1.011 12 K CB 0.043 32.550 32.500 0.011 0.000 1.633 12 K HN 0.413 nan 8.250 nan 0.000 0.438 13 D N 0.874 121.284 120.400 0.016 0.000 2.428 13 D HA 0.185 4.825 4.640 -0.000 0.000 0.221 13 D C 0.487 176.804 176.300 0.027 0.000 1.123 13 D CA -0.054 53.957 54.000 0.018 0.000 0.869 13 D CB 1.633 42.440 40.800 0.012 0.000 1.032 13 D HN 0.374 nan 8.370 nan 0.000 0.506 14 A N 4.617 127.454 122.820 0.028 0.000 1.948 14 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 14 A C 1.925 179.532 177.584 0.038 0.000 1.177 14 A CA 1.756 53.814 52.037 0.035 0.000 0.636 14 A CB -0.354 18.663 19.000 0.030 0.000 0.815 14 A HN 0.784 nan 8.150 nan 0.000 0.449 15 E N -0.884 119.335 120.200 0.031 0.000 2.076 15 E HA -0.164 4.185 4.350 -0.000 0.000 0.190 15 E C 1.568 178.192 176.600 0.040 0.000 0.979 15 E CA 0.886 57.305 56.400 0.031 0.000 0.807 15 E CB -0.353 29.360 29.700 0.022 0.000 0.761 15 E HN 0.294 nan 8.360 nan 0.000 0.454 16 K N 1.381 121.803 120.400 0.036 0.000 2.020 16 K HA -0.106 4.213 4.320 -0.000 0.000 0.212 16 K C 2.333 178.984 176.600 0.085 0.000 1.050 16 K CA 0.970 57.284 56.287 0.045 0.000 0.929 16 K CB -0.864 31.649 32.500 0.022 0.000 0.714 16 K HN 0.256 nan 8.250 nan 0.000 0.443 17 L N 1.284 122.558 121.223 0.085 0.000 2.079 17 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 17 L C 2.849 179.816 176.870 0.161 0.000 1.081 17 L CA 1.447 56.370 54.840 0.138 0.000 0.752 17 L CB -0.240 41.879 42.059 0.101 0.000 0.896 17 L HN 0.391 nan 8.230 nan 0.000 0.433 18 Q N -0.481 119.378 119.800 0.098 0.000 2.046 18 Q HA -0.267 4.073 4.340 -0.000 0.000 0.200 18 Q C 2.054 178.094 176.000 0.067 0.000 0.975 18 Q CA 1.755 57.601 55.803 0.072 0.000 0.836 18 Q CB -0.080 28.686 28.738 0.047 0.000 0.896 18 Q HN 0.591 nan 8.270 nan 0.000 0.428 19 Q N -0.563 119.280 119.800 0.071 0.000 2.061 19 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 19 Q C 1.990 178.035 176.000 0.075 0.000 0.984 19 Q CA 1.826 57.663 55.803 0.057 0.000 0.846 19 Q CB -0.434 28.336 28.738 0.052 0.000 0.902 19 Q HN 0.486 nan 8.270 nan 0.000 0.421 20 Y N 1.138 121.441 120.300 0.004 0.000 2.097 20 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 20 Y C 2.291 178.216 175.900 0.042 0.000 1.152 20 Y CA 1.904 60.009 58.100 0.007 0.000 1.136 20 Y CB -0.891 37.578 38.460 0.014 0.000 0.975 20 Y HN 0.077 nan 8.280 nan 0.000 0.498 21 G N -0.114 108.660 108.800 -0.044 0.000 2.475 21 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 21 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 21 G C 1.764 176.581 174.900 -0.139 0.000 1.125 21 G CA 1.109 46.132 45.100 -0.129 0.000 0.755 21 G HN 0.679 nan 8.290 nan 0.000 0.565 22 A N 0.380 123.153 122.820 -0.077 0.000 2.015 22 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 22 A C 2.378 179.925 177.584 -0.062 0.000 1.163 22 A CA 1.210 53.218 52.037 -0.048 0.000 0.646 22 A CB -0.110 18.880 19.000 -0.017 0.000 0.806 22 A HN 0.386 nan 8.150 nan 0.000 0.448 23 R N -0.941 119.498 120.500 -0.101 0.000 2.365 23 R HA 0.175 4.515 4.340 -0.000 0.000 0.223 23 R C 1.493 177.755 176.300 -0.064 0.000 0.899 23 R CA 0.672 56.731 56.100 -0.068 0.000 1.059 23 R CB -0.026 30.243 30.300 -0.053 0.000 1.086 23 R HN 0.364 nan 8.270 nan 0.000 0.522 24 V N 1.660 121.486 119.914 -0.147 0.000 2.270 24 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 24 V C 2.657 178.815 176.094 0.107 0.000 1.043 24 V CA 2.130 64.414 62.300 -0.026 0.000 1.014 24 V CB -0.859 30.884 31.823 -0.134 0.000 0.645 24 V HN 0.300 nan 8.190 nan 0.000 0.447 25 A N 1.560 124.396 122.820 0.027 0.000 1.870 25 A HA -0.352 3.967 4.320 -0.000 0.000 0.219 25 A C 2.586 180.209 177.584 0.065 0.000 1.224 25 A CA 3.554 55.606 52.037 0.025 0.000 0.650 25 A CB -1.377 17.618 19.000 -0.008 0.000 0.836 25 A HN 0.769 nan 8.150 nan 0.000 0.454 26 S N -0.327 115.410 115.700 0.062 0.000 2.400 26 S HA -0.271 4.198 4.470 -0.000 0.000 0.234 26 S C 1.830 176.524 174.600 0.156 0.000 1.049 26 S CA 2.402 60.651 58.200 0.081 0.000 1.039 26 S CB -1.857 61.380 63.200 0.060 0.000 0.856 26 S HN 1.162 nan 8.310 nan 0.000 0.465 27 T N -1.294 113.404 114.554 0.239 0.000 3.163 27 T HA 0.197 4.547 4.350 -0.000 0.000 0.260 27 T C 1.363 176.410 174.700 0.577 0.000 1.156 27 T CA 0.317 62.658 62.100 0.401 0.000 1.072 27 T CB -0.291 68.859 68.868 0.470 0.000 0.937 27 T HN 0.215 nan 8.240 nan 0.000 0.528 28 L N 0.394 121.809 121.223 0.320 0.000 2.354 28 L HA 0.569 4.909 4.340 -0.000 0.000 0.212 28 L C 2.742 179.678 176.870 0.111 0.000 1.091 28 L CA 0.725 55.619 54.840 0.090 0.000 0.828 28 L CB -1.097 40.861 42.059 -0.168 0.000 0.973 28 L HN 0.386 nan 8.230 nan 0.000 0.461 29 A N -0.538 122.350 122.820 0.113 0.000 1.930 29 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 29 A C 2.372 179.995 177.584 0.065 0.000 1.175 29 A CA 1.763 53.831 52.037 0.053 0.000 0.627 29 A CB -0.407 18.615 19.000 0.036 0.000 0.815 29 A HN 0.357 nan 8.150 nan 0.000 0.443 30 K N -1.477 118.987 120.400 0.108 0.000 2.103 30 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 30 K C 1.098 177.609 176.600 -0.149 0.000 1.048 30 K CA 1.793 58.050 56.287 -0.050 0.000 0.930 30 K CB -0.281 32.153 32.500 -0.111 0.000 0.716 30 K HN 0.595 nan 8.250 nan 0.000 0.444 31 Y N 0.320 120.721 120.300 0.168 0.000 2.461 31 Y HA 0.169 4.719 4.550 -0.000 0.000 0.277 31 Y C 0.675 176.659 175.900 0.141 0.000 1.182 31 Y CA 0.065 58.302 58.100 0.228 0.000 1.276 31 Y CB 0.594 39.317 38.460 0.437 0.000 1.087 31 Y HN -0.035 nan 8.280 nan 0.000 0.519 32 S N -0.197 115.562 115.700 0.098 0.000 3.521 32 S HA -0.196 4.274 4.470 -0.000 0.000 0.328 32 S C 1.090 175.545 174.600 -0.241 0.000 1.165 32 S CA 0.286 58.463 58.200 -0.039 0.000 0.941 32 S CB -1.566 61.632 63.200 -0.005 0.000 0.951 32 S HN 0.768 nan 8.310 nan 0.000 0.539 33 G N 0.067 108.568 108.800 -0.498 0.000 2.651 33 G HA2 0.522 4.482 3.960 -0.000 0.000 0.260 33 G HA3 0.522 4.482 3.960 -0.000 0.000 0.260 33 G C -0.275 174.187 174.900 -0.730 0.000 1.216 33 G CA -0.202 44.123 45.100 -1.291 0.000 0.913 33 G HN 0.439 nan 8.290 nan 0.000 0.535 34 E N -1.764 117.998 120.200 -0.730 0.000 2.380 34 E HA 0.245 4.595 4.350 -0.000 0.000 0.281 34 E C -1.445 174.970 176.600 -0.308 0.000 0.999 34 E CA -0.712 55.453 56.400 -0.392 0.000 0.800 34 E CB 2.554 32.090 29.700 -0.274 0.000 1.228 34 E HN 0.243 nan 8.360 nan 0.000 0.436 35 V N 4.326 124.124 119.914 -0.194 0.000 2.353 35 V HA 0.079 4.199 4.120 -0.000 0.000 0.264 35 V C 1.229 177.278 176.094 -0.074 0.000 1.049 35 V CA -0.008 62.221 62.300 -0.117 0.000 0.896 35 V CB 0.131 31.907 31.823 -0.079 0.000 1.025 35 V HN 0.591 nan 8.190 nan 0.000 0.475 36 L N 4.009 125.205 121.223 -0.044 0.000 2.418 36 L HA 0.495 4.835 4.340 -0.000 0.000 0.218 36 L C 0.468 177.333 176.870 -0.009 0.000 1.125 36 L CA 0.771 55.601 54.840 -0.015 0.000 0.835 36 L CB 0.347 42.422 42.059 0.026 0.000 0.953 36 L HN 0.454 nan 8.230 nan 0.000 0.454 37 V N 0.443 120.352 119.914 -0.009 0.000 3.177 37 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 37 V C -1.765 174.324 176.094 -0.009 0.000 1.465 37 V CA -0.687 61.607 62.300 -0.010 0.000 1.020 37 V CB 2.481 34.297 31.823 -0.012 0.000 1.152 37 V HN 0.534 nan 8.190 nan 0.000 0.448 38 K N 3.681 124.077 120.400 -0.006 0.000 2.512 38 K HA 1.004 5.324 4.320 -0.000 0.000 0.263 38 K C -0.468 176.134 176.600 0.003 0.000 0.966 38 K CA -0.420 55.868 56.287 0.002 0.000 0.851 38 K CB 2.564 35.070 32.500 0.010 0.000 1.395 38 K HN 1.665 nan 8.250 nan 0.000 0.440 39 G N 0.180 108.987 108.800 0.011 0.000 2.340 39 G HA2 0.212 4.172 3.960 -0.000 0.000 0.300 39 G HA3 0.212 4.172 3.960 -0.000 0.000 0.300 39 G C -1.449 173.465 174.900 0.023 0.000 1.488 39 G CA -0.952 44.156 45.100 0.012 0.000 0.878 39 G HN 0.458 nan 8.290 nan 0.000 0.618 40 S N -1.462 114.254 115.700 0.027 0.000 2.593 40 S HA 0.526 4.996 4.470 -0.000 0.000 0.269 40 S C 0.434 175.049 174.600 0.024 0.000 1.334 40 S CA -0.353 57.871 58.200 0.041 0.000 1.015 40 S CB 1.384 64.607 63.200 0.039 0.000 0.912 40 S HN 0.767 nan 8.310 nan 0.000 0.541 41 V N 2.594 122.532 119.914 0.041 0.000 2.394 41 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 41 V C 0.262 176.358 176.094 0.004 0.000 1.031 41 V CA -0.440 61.858 62.300 -0.004 0.000 0.881 41 V CB 1.434 33.250 31.823 -0.013 0.000 0.982 41 V HN 0.808 nan 8.190 nan 0.000 0.451 42 E N 3.446 123.632 120.200 -0.022 0.000 2.146 42 E HA 0.295 4.645 4.350 -0.000 0.000 0.282 42 E C -0.653 175.930 176.600 -0.029 0.000 0.989 42 E CA -0.757 55.636 56.400 -0.012 0.000 0.799 42 E CB 1.190 30.883 29.700 -0.011 0.000 1.088 42 E HN 0.620 nan 8.360 nan 0.000 0.397 43 Q N 4.192 123.988 119.800 -0.007 0.000 2.307 43 Q HA 0.145 4.484 4.340 -0.000 0.000 0.259 43 Q C 0.109 176.111 176.000 0.002 0.000 0.998 43 Q CA 0.303 56.100 55.803 -0.010 0.000 0.923 43 Q CB 0.920 29.673 28.738 0.025 0.000 1.196 43 Q HN 0.740 nan 8.270 nan 0.000 0.416 44 L N 2.558 123.785 121.223 0.006 0.000 2.354 44 L HA 0.250 4.589 4.340 -0.000 0.000 0.212 44 L C 0.621 177.559 176.870 0.114 0.000 1.091 44 L CA 0.142 55.006 54.840 0.039 0.000 0.828 44 L CB 0.245 42.318 42.059 0.023 0.000 0.973 44 L HN 0.655 nan 8.230 nan 0.000 0.461 45 H N -0.858 118.203 119.070 -0.015 0.000 3.094 45 H HA 0.393 4.949 4.556 -0.000 0.000 0.346 45 H C -0.264 175.070 175.328 0.010 0.000 1.238 45 H CA 0.281 56.328 56.048 -0.002 0.000 1.209 45 H CB 1.716 31.474 29.762 -0.007 0.000 1.911 45 H HN 0.140 nan 8.280 nan 0.000 0.540 46 G N 3.066 111.413 108.800 -0.755 0.000 2.632 46 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.224 46 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.224 46 G C -1.040 173.775 174.900 -0.143 0.000 1.341 46 G CA -0.063 44.772 45.100 -0.442 0.000 0.880 46 G HN 0.704 nan 8.290 nan 0.000 0.566 47 K N -0.871 119.503 120.400 -0.044 0.000 2.207 47 K HA 0.697 5.017 4.320 -0.000 0.000 0.255 47 K C -1.571 175.114 176.600 0.141 0.000 0.941 47 K CA -0.729 55.570 56.287 0.021 0.000 0.825 47 K CB 1.270 33.761 32.500 -0.015 0.000 1.119 47 K HN 0.650 nan 8.250 nan 0.000 0.430 48 F N 2.722 122.643 119.950 -0.048 0.000 2.653 48 F HA 0.200 4.727 4.527 -0.000 0.000 0.327 48 F C 0.008 175.768 175.800 -0.068 0.000 1.195 48 F CA -0.559 57.420 58.000 -0.035 0.000 0.993 48 F CB 1.501 40.500 39.000 -0.001 0.000 1.259 48 F HN 0.660 nan 8.300 nan 0.000 0.478 49 E N 2.816 122.601 120.200 -0.693 0.000 2.358 49 E HA 0.015 4.364 4.350 -0.000 0.000 0.195 49 E C -0.013 176.154 176.600 -0.722 0.000 1.010 49 E CA 0.648 56.665 56.400 -0.639 0.000 0.856 49 E CB 0.073 29.340 29.700 -0.721 0.000 0.795 49 E HN 0.407 nan 8.360 nan 0.000 0.504 50 H N -0.163 118.394 119.070 -0.854 0.000 2.693 50 H HA 0.334 4.890 4.556 -0.000 0.000 0.348 50 H C 0.848 176.148 175.328 -0.046 0.000 1.222 50 H CA -0.687 55.071 56.048 -0.484 0.000 1.270 50 H CB 1.337 30.774 29.762 -0.543 0.000 1.798 50 H HN -0.163 nan 8.280 nan 0.000 0.592 51 K N -0.082 120.463 120.400 0.241 0.000 2.276 51 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 51 K C 0.379 177.131 176.600 0.254 0.000 1.052 51 K CA 0.268 56.687 56.287 0.219 0.000 0.984 51 K CB 0.917 33.493 32.500 0.127 0.000 0.836 51 K HN 0.554 nan 8.250 nan 0.000 0.490 52 A N 0.811 123.793 122.820 0.270 0.000 2.594 52 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 52 A C -1.356 176.334 177.584 0.178 0.000 1.105 52 A CA -0.692 51.452 52.037 0.178 0.000 0.694 52 A CB 1.555 20.614 19.000 0.098 0.000 1.291 52 A HN -0.032 nan 8.150 nan 0.000 0.410 53 Q N 0.256 120.103 119.800 0.077 0.000 2.365 53 Q HA 0.609 4.949 4.340 -0.000 0.000 0.269 53 Q C -1.314 174.689 176.000 0.005 0.000 1.061 53 Q CA -0.703 55.123 55.803 0.038 0.000 0.816 53 Q CB 2.435 31.156 28.738 -0.028 0.000 1.325 53 Q HN 0.508 nan 8.270 nan 0.000 0.446 54 V N 3.033 122.937 119.914 -0.017 0.000 2.628 54 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 54 V C -0.223 175.860 176.094 -0.019 0.000 1.045 54 V CA -0.689 61.600 62.300 -0.019 0.000 0.905 54 V CB 1.995 33.809 31.823 -0.016 0.000 0.997 54 V HN 0.623 nan 8.190 nan 0.000 0.436 55 I N 5.146 125.718 120.570 0.003 0.000 2.382 55 I HA 0.446 4.615 4.170 -0.000 0.000 0.286 55 I C -0.863 175.287 176.117 0.054 0.000 1.002 55 I CA -0.406 60.921 61.300 0.045 0.000 1.135 55 I CB 1.624 39.654 38.000 0.051 0.000 1.288 55 I HN 0.352 nan 8.210 nan 0.000 0.448 56 L N 6.446 127.719 121.223 0.083 0.000 2.309 56 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 56 L C 0.102 177.014 176.870 0.070 0.000 1.036 56 L CA -0.226 54.621 54.840 0.011 0.000 0.806 56 L CB 1.454 43.525 42.059 0.019 0.000 1.220 56 L HN 0.588 nan 8.230 nan 0.000 0.429 57 E N 3.300 123.397 120.200 -0.171 0.000 2.171 57 E HA 0.553 4.902 4.350 -0.000 0.000 0.271 57 E C -1.613 174.721 176.600 -0.443 0.000 0.916 57 E CA -0.479 55.739 56.400 -0.303 0.000 0.774 57 E CB 1.145 30.694 29.700 -0.251 0.000 1.128 57 E HN 0.373 nan 8.360 nan 0.000 0.403 58 F N 3.118 122.861 119.950 -0.346 0.000 2.593 58 F HA 0.374 4.901 4.527 0.000 0.000 0.320 58 F C -1.712 173.979 175.800 -0.182 0.000 1.060 58 F CA -2.363 55.517 58.000 -0.202 0.000 0.940 58 F CB 2.013 40.946 39.000 -0.112 0.000 1.268 58 F HN 0.405 nan 8.300 nan 0.000 0.475 59 P HA -0.051 nan 4.420 nan 0.000 0.225 59 P C -0.461 176.868 177.300 0.048 0.000 1.148 59 P CA 1.043 64.166 63.100 0.039 0.000 0.779 59 P CB 0.184 31.916 31.700 0.053 0.000 0.780 60 S N -3.462 112.289 115.700 0.085 0.000 2.578 60 S HA 0.306 4.775 4.470 -0.000 0.000 0.272 60 S C 0.673 175.307 174.600 0.057 0.000 1.145 60 S CA -0.986 57.251 58.200 0.062 0.000 0.835 60 S CB 1.219 64.461 63.200 0.069 0.000 1.104 60 S HN -0.110 nan 8.310 nan 0.000 0.458 61 R N 0.846 121.370 120.500 0.040 0.000 2.117 61 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 61 R C 1.397 177.724 176.300 0.046 0.000 1.143 61 R CA 2.162 58.280 56.100 0.031 0.000 0.968 61 R CB -0.430 29.884 30.300 0.024 0.000 0.863 61 R HN 0.812 nan 8.270 nan 0.000 0.444 62 E N 0.890 121.129 120.200 0.064 0.000 2.031 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 62 E C 1.703 178.408 176.600 0.176 0.000 0.994 62 E CA 1.253 57.719 56.400 0.111 0.000 0.800 62 E CB -0.423 29.333 29.700 0.094 0.000 0.752 62 E HN 0.471 nan 8.360 nan 0.000 0.447 63 D N 0.932 121.443 120.400 0.185 0.000 2.190 63 D HA -0.143 4.496 4.640 -0.000 0.000 0.200 63 D C 1.821 178.152 176.300 0.052 0.000 0.992 63 D CA 1.443 55.632 54.000 0.315 0.000 0.854 63 D CB -0.131 40.894 40.800 0.375 0.000 0.936 63 D HN 0.183 nan 8.370 nan 0.000 0.462 64 A N 0.129 122.748 122.820 -0.334 0.000 1.874 64 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 64 A C 2.157 179.542 177.584 -0.332 0.000 1.189 64 A CA 0.896 52.317 52.037 -1.027 0.000 0.615 64 A CB -0.994 17.461 19.000 -0.908 0.000 0.830 64 A HN 0.310 nan 8.150 nan 0.000 0.443 65 Y N 1.171 121.368 120.300 -0.172 0.000 2.274 65 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 65 Y C 2.067 177.994 175.900 0.046 0.000 1.145 65 Y CA 1.958 60.047 58.100 -0.018 0.000 1.203 65 Y CB -0.053 38.424 38.460 0.029 0.000 0.984 65 Y HN 0.304 nan 8.280 nan 0.000 0.533 66 N N -0.648 118.122 118.700 0.116 0.000 2.290 66 N HA -0.159 4.581 4.740 -0.000 0.000 0.179 66 N C 1.452 176.702 175.510 -0.433 0.000 1.016 66 N CA 1.196 54.284 53.050 0.064 0.000 0.871 66 N CB -0.940 37.776 38.487 0.382 0.000 0.987 66 N HN 0.604 nan 8.380 nan 0.000 0.431 67 W N 1.549 122.249 121.300 -0.999 0.000 2.332 67 W HA -0.253 4.407 4.660 0.000 0.000 0.321 67 W C 2.238 178.368 176.519 -0.649 0.000 1.219 67 W CA 1.436 58.063 57.345 -1.196 0.000 1.277 67 W CB -1.047 28.001 29.460 -0.686 0.000 1.161 67 W HN 0.095 nan 8.180 nan 0.000 0.476 68 Y N 0.269 120.028 120.300 -0.901 0.000 2.151 68 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 68 Y C 2.187 177.496 175.900 -0.985 0.000 1.166 68 Y CA 2.753 60.097 58.100 -1.260 0.000 1.163 68 Y CB -0.791 37.104 38.460 -0.942 0.000 0.974 68 Y HN 0.106 nan 8.280 nan 0.000 0.511 69 H N -0.920 117.877 119.070 -0.455 0.000 2.551 69 H HA 0.176 4.732 4.556 -0.000 0.000 0.271 69 H C 1.031 176.217 175.328 -0.238 0.000 0.984 69 H CA 0.233 56.094 56.048 -0.312 0.000 1.164 69 H CB -0.052 29.538 29.762 -0.286 0.000 1.437 69 H HN 0.153 nan 8.280 nan 0.000 0.550 70 S N -0.039 115.531 115.700 -0.217 0.000 2.576 70 S HA -0.087 4.383 4.470 -0.000 0.000 0.272 70 S C 1.471 176.032 174.600 -0.065 0.000 1.352 70 S CA -0.382 57.778 58.200 -0.066 0.000 1.021 70 S CB 1.489 64.674 63.200 -0.025 0.000 0.887 70 S HN 0.532 nan 8.310 nan 0.000 0.542 71 E N 1.004 121.207 120.200 0.006 0.000 2.051 71 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 71 E C 1.705 178.282 176.600 -0.039 0.000 0.991 71 E CA 1.682 58.074 56.400 -0.014 0.000 0.799 71 E CB -0.159 29.552 29.700 0.019 0.000 0.748 71 E HN 0.834 nan 8.360 nan 0.000 0.449 72 E N -0.175 120.027 120.200 0.003 0.000 2.038 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 72 E C 1.756 178.309 176.600 -0.079 0.000 1.000 72 E CA 1.550 57.951 56.400 0.002 0.000 0.803 72 E CB -0.514 29.240 29.700 0.090 0.000 0.750 72 E HN 0.378 nan 8.360 nan 0.000 0.448 73 Y N 1.345 121.494 120.300 -0.252 0.000 2.200 73 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 73 Y C 2.157 177.805 175.900 -0.420 0.000 1.137 73 Y CA 1.476 59.322 58.100 -0.424 0.000 1.163 73 Y CB 0.052 37.946 38.460 -0.943 0.000 0.988 73 Y HN -0.021 nan 8.280 nan 0.000 0.518 74 Q N 0.085 119.682 119.800 -0.339 0.000 2.197 74 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 74 Q C 2.383 178.188 176.000 -0.326 0.000 0.984 74 Q CA 1.403 56.999 55.803 -0.346 0.000 0.869 74 Q CB -0.706 27.910 28.738 -0.203 0.000 0.906 74 Q HN 0.622 nan 8.270 nan 0.000 0.426 75 A N 0.278 122.946 122.820 -0.253 0.000 2.172 75 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 75 A C 1.921 179.380 177.584 -0.208 0.000 1.154 75 A CA 0.598 52.525 52.037 -0.184 0.000 0.701 75 A CB -0.357 18.573 19.000 -0.116 0.000 0.789 75 A HN 0.298 nan 8.150 nan 0.000 0.465 76 L N -1.119 119.899 121.223 -0.340 0.000 2.529 76 L HA 0.136 4.475 4.340 -0.000 0.000 0.223 76 L C 1.938 178.655 176.870 -0.254 0.000 1.113 76 L CA 0.172 54.859 54.840 -0.255 0.000 0.861 76 L CB -0.222 41.656 42.059 -0.301 0.000 1.012 76 L HN 0.347 nan 8.230 nan 0.000 0.461 77 I N -0.386 119.971 120.570 -0.355 0.000 2.353 77 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 77 I C 2.504 178.495 176.117 -0.209 0.000 1.119 77 I CA 0.878 61.982 61.300 -0.326 0.000 1.417 77 I CB -0.039 37.765 38.000 -0.327 0.000 1.078 77 I HN 0.232 nan 8.210 nan 0.000 0.421 78 S N 0.176 115.783 115.700 -0.155 0.000 2.359 78 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 78 S C 2.128 176.671 174.600 -0.095 0.000 1.039 78 S CA 2.286 60.422 58.200 -0.105 0.000 1.042 78 S CB -0.987 62.164 63.200 -0.081 0.000 0.915 78 S HN 0.608 nan 8.310 nan 0.000 0.439 79 T N 1.628 116.132 114.554 -0.083 0.000 2.857 79 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 79 T C 1.861 176.505 174.700 -0.094 0.000 1.048 79 T CA 1.223 63.294 62.100 -0.048 0.000 1.139 79 T CB -0.350 68.521 68.868 0.004 0.000 0.874 79 T HN 0.417 nan 8.240 nan 0.000 0.455 80 R N 0.612 120.983 120.500 -0.214 0.000 2.113 80 R HA -0.163 4.177 4.340 -0.000 0.000 0.244 80 R C 1.907 178.037 176.300 -0.283 0.000 1.142 80 R CA 2.452 58.247 56.100 -0.509 0.000 0.953 80 R CB -0.529 29.262 30.300 -0.847 0.000 0.860 80 R HN 0.392 nan 8.270 nan 0.000 0.438 81 D N 0.392 120.680 120.400 -0.187 0.000 2.144 81 D HA -0.109 4.530 4.640 -0.000 0.000 0.200 81 D C 2.020 178.278 176.300 -0.069 0.000 0.978 81 D CA 0.901 54.836 54.000 -0.108 0.000 0.833 81 D CB -0.116 40.633 40.800 -0.085 0.000 0.961 81 D HN 0.305 nan 8.370 nan 0.000 0.470 82 L N 0.535 121.719 121.223 -0.064 0.000 2.079 82 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 82 L C 1.672 178.526 176.870 -0.027 0.000 1.081 82 L CA 0.822 55.640 54.840 -0.036 0.000 0.752 82 L CB -0.697 41.345 42.059 -0.028 0.000 0.896 82 L HN 0.002 nan 8.230 nan 0.000 0.433 86 S N 1.046 116.739 115.700 -0.011 0.000 2.704 86 S HA 0.854 5.324 4.470 -0.000 0.000 0.296 86 S C -1.143 173.491 174.600 0.055 0.000 1.138 86 S CA -0.863 57.274 58.200 -0.105 0.000 0.875 86 S CB 2.866 66.160 63.200 0.156 0.000 1.151 86 S HN 0.430 nan 8.310 nan 0.000 0.500 87 Q N 0.205 120.037 119.800 0.054 0.000 2.271 87 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 87 Q C -1.960 174.206 176.000 0.276 0.000 1.021 87 Q CA -0.723 55.215 55.803 0.224 0.000 0.802 87 Q CB 1.175 30.017 28.738 0.172 0.000 1.282 87 Q HN 0.689 nan 8.270 nan 0.000 0.431 88 F N 1.629 121.593 119.950 0.022 0.000 2.436 88 F HA 0.437 4.964 4.527 -0.000 0.000 0.340 88 F C -0.064 175.728 175.800 -0.013 0.000 1.113 88 F CA -0.895 57.118 58.000 0.022 0.000 1.022 88 F CB 2.218 41.222 39.000 0.007 0.000 1.128 88 F HN 0.494 nan 8.300 nan 0.000 0.466 89 Q N 3.217 123.112 119.800 0.158 0.000 2.365 89 Q HA 0.526 4.866 4.340 -0.000 0.000 0.269 89 Q C -1.123 174.940 176.000 0.104 0.000 1.061 89 Q CA -0.539 55.327 55.803 0.105 0.000 0.816 89 Q CB 2.927 31.720 28.738 0.092 0.000 1.325 89 Q HN 0.587 nan 8.270 nan 0.000 0.446 90 L N 3.946 125.217 121.223 0.081 0.000 2.307 90 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 90 L C -1.322 175.604 176.870 0.094 0.000 1.023 90 L CA -0.612 54.281 54.840 0.089 0.000 0.810 90 L CB 0.741 42.845 42.059 0.075 0.000 1.231 90 L HN 0.711 nan 8.230 nan 0.000 0.423 91 I N 4.788 125.433 120.570 0.124 0.000 2.503 91 I HA 0.650 4.820 4.170 -0.000 0.000 0.282 91 I C 0.035 176.248 176.117 0.160 0.000 1.059 91 I CA -0.406 60.970 61.300 0.126 0.000 1.081 91 I CB 1.707 39.779 38.000 0.121 0.000 1.210 91 I HN 0.731 nan 8.210 nan 0.000 0.450 92 G N 0.000 108.867 108.800 0.112 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.163 45.100 0.106 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925