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_K 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 0.000 174.608 174.600 0.013 0.000 1.055 -1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 -1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 0 N N 0.485 119.193 118.700 0.012 0.000 2.502 0 N HA 0.674 5.414 4.740 -0.000 0.000 0.280 0 N C -0.528 174.991 175.510 0.015 0.000 1.223 0 N CA -0.928 52.129 53.050 0.012 0.000 0.966 0 N CB 1.222 39.715 38.487 0.009 0.000 1.203 0 N HN 0.744 nan 8.380 nan 0.000 0.565 1 A N 0.645 123.475 122.820 0.016 0.000 3.015 1 A HA 0.303 4.623 4.320 -0.000 0.000 0.293 1 A C 0.018 177.605 177.584 0.005 0.000 1.572 1 A CA -0.617 51.433 52.037 0.022 0.000 1.274 1 A CB -1.398 17.617 19.000 0.024 0.000 1.156 1 A HN 0.631 nan 8.150 nan 0.000 0.562 2 T N 1.856 116.400 114.554 -0.015 0.000 2.923 2 T HA 0.317 4.667 4.350 -0.000 0.000 0.304 2 T C 0.652 175.258 174.700 -0.158 0.000 1.044 2 T CA 1.204 63.235 62.100 -0.116 0.000 1.141 2 T CB 0.442 69.218 68.868 -0.154 0.000 1.023 2 T HN 0.940 nan 8.240 nan 0.000 0.533 3 A N 2.785 125.466 122.820 -0.231 0.000 2.386 3 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 3 A C -1.533 175.870 177.584 -0.302 0.000 1.128 3 A CA -0.800 51.157 52.037 -0.133 0.000 0.789 3 A CB 1.191 20.190 19.000 -0.001 0.000 1.325 3 A HN 0.786 nan 8.150 nan 0.000 0.437 4 Y N -0.523 119.865 120.300 0.147 0.000 2.492 4 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 4 Y C -0.287 175.704 175.900 0.153 0.000 0.997 4 Y CA -0.442 57.758 58.100 0.167 0.000 1.025 4 Y CB 2.073 40.587 38.460 0.090 0.000 1.263 4 Y HN 0.508 nan 8.280 nan 0.000 0.454 5 I N 4.626 125.414 120.570 0.364 0.000 2.378 5 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 5 I C -0.733 175.494 176.117 0.184 0.000 0.992 5 I CA -0.571 60.889 61.300 0.268 0.000 1.154 5 I CB 1.271 39.483 38.000 0.354 0.000 1.315 5 I HN 0.469 nan 8.210 nan 0.000 0.448 6 I N 6.994 127.623 120.570 0.099 0.000 2.339 6 I HA 0.301 4.470 4.170 -0.000 0.000 0.290 6 I C -0.350 175.701 176.117 -0.110 0.000 0.994 6 I CA -0.681 60.627 61.300 0.013 0.000 1.191 6 I CB 1.672 39.686 38.000 0.024 0.000 1.343 6 I HN 0.193 nan 8.210 nan 0.000 0.458 7 V N 5.267 125.059 119.914 -0.204 0.000 2.472 7 V HA 0.602 4.722 4.120 -0.000 0.000 0.290 7 V C 0.562 176.536 176.094 -0.200 0.000 1.037 7 V CA -0.487 61.557 62.300 -0.427 0.000 0.908 7 V CB 1.586 33.091 31.823 -0.530 0.000 0.985 7 V HN 0.886 nan 8.190 nan 0.000 0.454 8 G N 5.946 114.605 108.800 -0.235 0.000 2.605 8 G HA2 0.656 4.616 3.960 -0.000 0.000 0.304 8 G HA3 0.656 4.616 3.960 -0.000 0.000 0.304 8 G C -0.968 173.540 174.900 -0.653 0.000 1.333 8 G CA -0.314 44.692 45.100 -0.157 0.000 0.973 8 G HN 0.586 nan 8.290 nan 0.000 0.507 9 L N 0.094 121.141 121.223 -0.295 0.000 2.327 9 L HA 0.966 5.306 4.340 -0.000 0.000 0.258 9 L C -0.967 175.969 176.870 0.110 0.000 1.024 9 L CA -1.035 53.696 54.840 -0.180 0.000 0.825 9 L CB 1.177 43.208 42.059 -0.045 0.000 1.386 9 L HN 0.248 nan 8.230 nan 0.000 0.417 10 T N 1.450 116.109 114.554 0.175 0.000 3.170 10 T HA 0.492 4.842 4.350 -0.000 0.000 0.315 10 T C -2.730 172.035 174.700 0.108 0.000 0.967 10 T CA -0.658 61.547 62.100 0.176 0.000 1.024 10 T CB 1.830 70.825 68.868 0.211 0.000 1.018 10 T HN 0.502 nan 8.240 nan 0.000 0.449 11 P HA 0.262 nan 4.420 nan 0.000 0.266 11 P C 0.175 177.506 177.300 0.051 0.000 1.195 11 P CA -0.047 63.093 63.100 0.067 0.000 0.768 11 P CB 1.132 32.869 31.700 0.063 0.000 0.838 12 K N 0.785 121.210 120.400 0.042 0.000 3.332 12 K HA 0.139 4.459 4.320 -0.000 0.000 0.254 12 K C 0.145 176.762 176.600 0.028 0.000 1.304 12 K CA -0.301 56.003 56.287 0.029 0.000 1.215 12 K CB 0.032 32.545 32.500 0.021 0.000 2.064 12 K HN 0.425 nan 8.250 nan 0.000 0.423 13 D N 0.850 121.265 120.400 0.025 0.000 2.347 13 D HA 0.179 4.819 4.640 -0.000 0.000 0.235 13 D C 0.422 176.744 176.300 0.036 0.000 1.149 13 D CA -0.020 53.995 54.000 0.025 0.000 0.850 13 D CB 1.745 42.556 40.800 0.018 0.000 1.061 13 D HN 0.430 nan 8.370 nan 0.000 0.487 14 A N 4.607 127.449 122.820 0.037 0.000 1.940 14 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 14 A C 1.909 179.522 177.584 0.048 0.000 1.176 14 A CA 1.709 53.773 52.037 0.045 0.000 0.631 14 A CB -0.369 18.653 19.000 0.037 0.000 0.814 14 A HN 0.812 nan 8.150 nan 0.000 0.446 15 E N -0.523 119.701 120.200 0.039 0.000 2.046 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 15 E C 1.616 178.246 176.600 0.051 0.000 0.982 15 E CA 1.041 57.464 56.400 0.039 0.000 0.800 15 E CB -0.312 29.405 29.700 0.028 0.000 0.756 15 E HN 0.309 nan 8.360 nan 0.000 0.449 16 K N 0.989 121.418 120.400 0.048 0.000 2.103 16 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 16 K C 2.223 178.889 176.600 0.108 0.000 1.048 16 K CA 0.694 57.016 56.287 0.059 0.000 0.930 16 K CB -0.462 32.057 32.500 0.032 0.000 0.716 16 K HN 0.282 nan 8.250 nan 0.000 0.444 17 L N 1.277 122.565 121.223 0.108 0.000 2.156 17 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 17 L C 2.643 179.630 176.870 0.195 0.000 1.095 17 L CA 1.288 56.233 54.840 0.175 0.000 0.770 17 L CB -0.188 41.950 42.059 0.132 0.000 0.914 17 L HN 0.313 nan 8.230 nan 0.000 0.439 18 Q N -0.058 119.812 119.800 0.116 0.000 2.083 18 Q HA -0.230 4.110 4.340 -0.000 0.000 0.198 18 Q C 1.930 177.969 176.000 0.065 0.000 0.969 18 Q CA 1.483 57.333 55.803 0.079 0.000 0.838 18 Q CB 0.003 28.773 28.738 0.053 0.000 0.900 18 Q HN 0.596 nan 8.270 nan 0.000 0.436 19 Q N -0.614 119.231 119.800 0.075 0.000 2.050 19 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 19 Q C 1.977 178.022 176.000 0.076 0.000 0.980 19 Q CA 1.891 57.730 55.803 0.061 0.000 0.840 19 Q CB -0.388 28.384 28.738 0.057 0.000 0.898 19 Q HN 0.448 nan 8.270 nan 0.000 0.424 20 Y N 0.677 120.985 120.300 0.015 0.000 2.128 20 Y HA -0.162 4.387 4.550 -0.000 0.000 0.284 20 Y C 2.132 178.066 175.900 0.055 0.000 1.154 20 Y CA 1.818 59.928 58.100 0.017 0.000 1.149 20 Y CB -0.781 37.691 38.460 0.021 0.000 0.976 20 Y HN 0.048 nan 8.280 nan 0.000 0.505 21 G N -0.104 108.581 108.800 -0.192 0.000 2.432 21 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 21 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 21 G C 1.773 176.574 174.900 -0.166 0.000 1.135 21 G CA 0.815 45.764 45.100 -0.251 0.000 0.767 21 G HN 0.643 nan 8.290 nan 0.000 0.550 22 A N 0.129 122.898 122.820 -0.084 0.000 2.067 22 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 22 A C 2.362 179.914 177.584 -0.053 0.000 1.158 22 A CA 1.310 53.320 52.037 -0.046 0.000 0.661 22 A CB -0.194 18.797 19.000 -0.015 0.000 0.801 22 A HN 0.355 nan 8.150 nan 0.000 0.452 23 R N -1.631 118.817 120.500 -0.088 0.000 2.282 23 R HA 0.177 4.517 4.340 -0.000 0.000 0.195 23 R C 1.681 177.968 176.300 -0.022 0.000 0.909 23 R CA 0.447 56.519 56.100 -0.046 0.000 1.039 23 R CB 0.107 30.388 30.300 -0.032 0.000 1.015 23 R HN 0.318 nan 8.270 nan 0.000 0.513 24 V N 1.087 120.948 119.914 -0.088 0.000 2.295 24 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 24 V C 2.410 178.582 176.094 0.130 0.000 1.049 24 V CA 2.175 64.505 62.300 0.050 0.000 1.024 24 V CB -0.646 31.154 31.823 -0.039 0.000 0.648 24 V HN 0.397 nan 8.190 nan 0.000 0.447 25 A N -0.558 122.286 122.820 0.039 0.000 1.896 25 A HA -0.350 3.970 4.320 -0.000 0.000 0.220 25 A C 2.553 180.172 177.584 0.059 0.000 1.206 25 A CA 2.740 54.789 52.037 0.021 0.000 0.647 25 A CB -1.127 17.867 19.000 -0.009 0.000 0.828 25 A HN 0.500 nan 8.150 nan 0.000 0.455 26 S N -0.934 114.811 115.700 0.074 0.000 2.383 26 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 26 S C 2.160 176.862 174.600 0.170 0.000 1.030 26 S CA 2.475 60.728 58.200 0.090 0.000 1.002 26 S CB -0.740 62.502 63.200 0.071 0.000 0.829 26 S HN 0.914 nan 8.310 nan 0.000 0.467 27 T N -0.380 114.345 114.554 0.284 0.000 2.995 27 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 27 T C 1.675 176.746 174.700 0.618 0.000 1.091 27 T CA 0.846 63.240 62.100 0.490 0.000 1.128 27 T CB -0.381 68.875 68.868 0.647 0.000 0.891 27 T HN 0.401 nan 8.240 nan 0.000 0.492 28 L N 0.309 121.714 121.223 0.304 0.000 2.341 28 L HA 0.309 4.649 4.340 -0.000 0.000 0.214 28 L C 3.184 180.078 176.870 0.040 0.000 1.115 28 L CA 0.555 55.395 54.840 0.000 0.000 0.820 28 L CB -0.564 41.314 42.059 -0.302 0.000 0.944 28 L HN 0.354 nan 8.230 nan 0.000 0.452 29 A N 0.388 123.239 122.820 0.052 0.000 1.908 29 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 29 A C 2.356 179.925 177.584 -0.026 0.000 1.181 29 A CA 1.763 53.798 52.037 -0.003 0.000 0.627 29 A CB -0.278 18.722 19.000 0.001 0.000 0.818 29 A HN 0.281 nan 8.150 nan 0.000 0.445 30 K N -1.708 118.657 120.400 -0.060 0.000 2.103 30 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 30 K C 0.957 177.392 176.600 -0.276 0.000 1.052 30 K CA 1.180 57.325 56.287 -0.236 0.000 0.945 30 K CB -0.172 32.073 32.500 -0.425 0.000 0.722 30 K HN 0.626 nan 8.250 nan 0.000 0.443 31 Y N 1.103 121.502 120.300 0.166 0.000 2.465 31 Y HA 0.071 4.621 4.550 -0.000 0.000 0.311 31 Y C 0.509 176.506 175.900 0.162 0.000 1.204 31 Y CA -0.118 58.117 58.100 0.225 0.000 1.272 31 Y CB -0.244 38.453 38.460 0.394 0.000 1.083 31 Y HN -0.083 nan 8.280 nan 0.000 0.508 32 S N -0.253 115.501 115.700 0.090 0.000 3.521 32 S HA -0.202 4.268 4.470 -0.000 0.000 0.362 32 S C 1.089 175.584 174.600 -0.176 0.000 1.044 32 S CA 0.335 58.523 58.200 -0.020 0.000 1.091 32 S CB -1.483 61.724 63.200 0.011 0.000 0.908 32 S HN 0.797 nan 8.310 nan 0.000 0.473 33 G N 0.235 108.831 108.800 -0.340 0.000 2.572 33 G HA2 0.526 4.486 3.960 -0.000 0.000 0.261 33 G HA3 0.526 4.486 3.960 -0.000 0.000 0.261 33 G C -0.391 174.094 174.900 -0.691 0.000 1.197 33 G CA -0.190 44.281 45.100 -1.049 0.000 0.870 33 G HN 0.476 nan 8.290 nan 0.000 0.548 34 E N -0.783 118.964 120.200 -0.755 0.000 2.400 34 E HA 0.294 4.644 4.350 -0.000 0.000 0.285 34 E C -1.495 174.916 176.600 -0.316 0.000 1.005 34 E CA -0.712 55.443 56.400 -0.408 0.000 0.816 34 E CB 1.929 31.456 29.700 -0.289 0.000 1.220 34 E HN 0.333 nan 8.360 nan 0.000 0.426 35 V N 5.531 125.326 119.914 -0.198 0.000 2.461 35 V HA 0.101 4.221 4.120 -0.000 0.000 0.275 35 V C 1.023 177.073 176.094 -0.073 0.000 1.047 35 V CA -0.384 61.845 62.300 -0.117 0.000 0.955 35 V CB 1.018 32.792 31.823 -0.080 0.000 0.988 35 V HN 0.699 nan 8.190 nan 0.000 0.471 36 L N 5.282 126.485 121.223 -0.035 0.000 2.200 36 L HA 0.326 4.666 4.340 -0.000 0.000 0.200 36 L C 0.570 177.431 176.870 -0.015 0.000 1.072 36 L CA 1.525 56.359 54.840 -0.009 0.000 0.787 36 L CB -0.142 41.938 42.059 0.036 0.000 0.957 36 L HN 0.519 nan 8.230 nan 0.000 0.459 37 V N 0.034 119.939 119.914 -0.015 0.000 2.932 37 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 37 V C -1.323 174.762 176.094 -0.015 0.000 1.147 37 V CA -0.690 61.599 62.300 -0.018 0.000 0.951 37 V CB 2.743 34.550 31.823 -0.026 0.000 1.031 37 V HN 0.266 nan 8.190 nan 0.000 0.426 38 K N 3.793 124.186 120.400 -0.011 0.000 2.328 38 K HA 0.964 5.284 4.320 -0.000 0.000 0.246 38 K C -0.388 176.211 176.600 -0.002 0.000 0.955 38 K CA -0.266 56.020 56.287 -0.001 0.000 0.817 38 K CB 2.270 34.775 32.500 0.007 0.000 1.208 38 K HN 1.287 nan 8.250 nan 0.000 0.432 39 G N 0.216 109.019 108.800 0.005 0.000 2.384 39 G HA2 0.137 4.097 3.960 -0.000 0.000 0.300 39 G HA3 0.137 4.097 3.960 -0.000 0.000 0.300 39 G C -1.078 173.831 174.900 0.014 0.000 1.582 39 G CA -0.834 44.269 45.100 0.005 0.000 0.875 39 G HN 0.408 nan 8.290 nan 0.000 0.628 40 S N -1.560 114.152 115.700 0.020 0.000 2.598 40 S HA 0.517 4.987 4.470 -0.000 0.000 0.256 40 S C 0.427 175.037 174.600 0.016 0.000 1.350 40 S CA -0.215 58.004 58.200 0.033 0.000 0.984 40 S CB 1.175 64.394 63.200 0.033 0.000 0.930 40 S HN 0.820 nan 8.310 nan 0.000 0.577 41 V N 1.470 121.402 119.914 0.031 0.000 2.495 41 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 41 V C -0.055 176.043 176.094 0.007 0.000 1.031 41 V CA -0.528 61.771 62.300 -0.001 0.000 0.871 41 V CB 1.619 33.453 31.823 0.019 0.000 0.988 41 V HN 0.835 nan 8.190 nan 0.000 0.432 42 E N 3.054 123.245 120.200 -0.016 0.000 2.158 42 E HA 0.405 4.755 4.350 -0.000 0.000 0.271 42 E C -0.793 175.797 176.600 -0.017 0.000 0.911 42 E CA -0.828 55.569 56.400 -0.006 0.000 0.767 42 E CB 1.503 31.200 29.700 -0.006 0.000 1.120 42 E HN 0.633 nan 8.360 nan 0.000 0.405 43 Q N 4.246 124.046 119.800 0.001 0.000 2.307 43 Q HA 0.156 4.496 4.340 -0.000 0.000 0.259 43 Q C 0.091 176.096 176.000 0.009 0.000 0.998 43 Q CA 0.292 56.095 55.803 0.001 0.000 0.923 43 Q CB 0.927 29.679 28.738 0.023 0.000 1.196 43 Q HN 0.779 nan 8.270 nan 0.000 0.416 44 L N 2.309 123.540 121.223 0.013 0.000 2.168 44 L HA 0.164 4.504 4.340 -0.000 0.000 0.203 44 L C 0.906 177.841 176.870 0.109 0.000 1.078 44 L CA 0.365 55.230 54.840 0.042 0.000 0.780 44 L CB 0.098 42.173 42.059 0.027 0.000 0.939 44 L HN 0.661 nan 8.230 nan 0.000 0.451 45 H N -1.039 118.026 119.070 -0.009 0.000 2.895 45 H HA 0.380 4.936 4.556 -0.000 0.000 0.373 45 H C 0.051 175.389 175.328 0.016 0.000 1.174 45 H CA 0.127 56.176 56.048 0.002 0.000 1.144 45 H CB 2.044 31.805 29.762 -0.002 0.000 1.793 45 H HN 0.194 nan 8.280 nan 0.000 0.551 46 G N 3.205 111.533 108.800 -0.787 0.000 2.598 46 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.269 46 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.269 46 G C -0.528 174.272 174.900 -0.167 0.000 1.289 46 G CA 0.427 45.210 45.100 -0.528 0.000 0.926 46 G HN 0.827 nan 8.290 nan 0.000 0.567 47 K N -0.598 119.759 120.400 -0.072 0.000 2.328 47 K HA 0.799 5.119 4.320 -0.000 0.000 0.246 47 K C -1.735 174.948 176.600 0.139 0.000 0.955 47 K CA -1.052 55.249 56.287 0.022 0.000 0.817 47 K CB 2.274 34.769 32.500 -0.009 0.000 1.208 47 K HN 1.159 nan 8.250 nan 0.000 0.432 48 F N 2.375 122.307 119.950 -0.031 0.000 2.588 48 F HA 0.204 4.731 4.527 -0.000 0.000 0.318 48 F C 0.884 176.669 175.800 -0.025 0.000 1.155 48 F CA -0.693 57.304 58.000 -0.005 0.000 0.967 48 F CB 1.829 40.841 39.000 0.019 0.000 1.236 48 F HN 0.813 nan 8.300 nan 0.000 0.455 49 E N 3.409 123.271 120.200 -0.562 0.000 2.285 49 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 49 E C -0.251 175.998 176.600 -0.586 0.000 0.997 49 E CA 0.695 56.791 56.400 -0.507 0.000 0.845 49 E CB -0.058 29.315 29.700 -0.544 0.000 0.782 49 E HN 0.543 nan 8.360 nan 0.000 0.491 50 H N 1.267 119.965 119.070 -0.620 0.000 2.530 50 H HA 0.235 4.791 4.556 -0.000 0.000 0.342 50 H C 0.916 176.305 175.328 0.102 0.000 1.312 50 H CA 0.026 55.924 56.048 -0.250 0.000 1.376 50 H CB 1.442 31.038 29.762 -0.277 0.000 1.692 50 H HN 0.099 nan 8.280 nan 0.000 0.622 51 K N -0.562 120.012 120.400 0.289 0.000 2.402 51 K HA 0.554 4.873 4.320 -0.000 0.000 0.203 51 K C 0.159 176.886 176.600 0.212 0.000 1.077 51 K CA -0.165 56.260 56.287 0.230 0.000 1.051 51 K CB 1.332 33.910 32.500 0.130 0.000 0.907 51 K HN 0.347 nan 8.250 nan 0.000 0.554 52 A N 1.079 124.041 122.820 0.237 0.000 2.569 52 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 52 A C -1.614 176.055 177.584 0.142 0.000 1.136 52 A CA -0.811 51.314 52.037 0.147 0.000 0.710 52 A CB 1.550 20.607 19.000 0.095 0.000 1.303 52 A HN 0.105 nan 8.150 nan 0.000 0.413 53 Q N -0.187 119.644 119.800 0.053 0.000 2.389 53 Q HA 0.628 4.968 4.340 -0.000 0.000 0.277 53 Q C -1.588 174.405 176.000 -0.011 0.000 1.082 53 Q CA -0.760 55.050 55.803 0.012 0.000 0.810 53 Q CB 2.552 31.262 28.738 -0.046 0.000 1.374 53 Q HN 0.531 nan 8.270 nan 0.000 0.422 54 V N 2.229 122.124 119.914 -0.032 0.000 2.735 54 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 54 V C -0.562 175.516 176.094 -0.026 0.000 1.061 54 V CA -0.680 61.606 62.300 -0.023 0.000 0.913 54 V CB 2.262 34.081 31.823 -0.005 0.000 1.005 54 V HN 0.639 nan 8.190 nan 0.000 0.428 55 I N 4.901 125.467 120.570 -0.006 0.000 2.410 55 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 55 I C -1.206 174.941 176.117 0.050 0.000 1.009 55 I CA -0.600 60.719 61.300 0.030 0.000 1.111 55 I CB 1.649 39.660 38.000 0.018 0.000 1.262 55 I HN 0.263 nan 8.210 nan 0.000 0.443 56 L N 6.230 127.505 121.223 0.088 0.000 2.325 56 L HA 0.481 4.821 4.340 -0.000 0.000 0.279 56 L C 0.142 177.063 176.870 0.085 0.000 1.054 56 L CA -0.287 54.554 54.840 0.000 0.000 0.804 56 L CB 1.075 43.141 42.059 0.010 0.000 1.200 56 L HN 0.595 nan 8.230 nan 0.000 0.436 57 E N 2.135 122.208 120.200 -0.211 0.000 2.222 57 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 57 E C -1.778 174.489 176.600 -0.556 0.000 0.884 57 E CA -0.408 55.833 56.400 -0.265 0.000 0.764 57 E CB 1.386 30.973 29.700 -0.188 0.000 1.169 57 E HN 0.349 nan 8.360 nan 0.000 0.413 58 F N 2.872 122.658 119.950 -0.273 0.000 2.599 58 F HA 0.371 4.898 4.527 -0.000 0.000 0.311 58 F C -1.607 174.095 175.800 -0.164 0.000 1.076 58 F CA -1.842 56.059 58.000 -0.165 0.000 0.937 58 F CB 2.110 41.055 39.000 -0.092 0.000 1.282 58 F HN 0.364 nan 8.300 nan 0.000 0.460 59 P HA -0.021 nan 4.420 nan 0.000 0.233 59 P C -0.202 177.122 177.300 0.040 0.000 1.167 59 P CA 0.838 63.955 63.100 0.027 0.000 0.770 59 P CB 0.360 32.081 31.700 0.035 0.000 0.837 60 S N -2.114 113.635 115.700 0.081 0.000 2.547 60 S HA 0.351 4.820 4.470 -0.000 0.000 0.270 60 S C 0.717 175.345 174.600 0.047 0.000 1.150 60 S CA -0.922 57.310 58.200 0.054 0.000 0.850 60 S CB 1.804 65.039 63.200 0.059 0.000 1.118 60 S HN -0.115 nan 8.310 nan 0.000 0.461 61 R N 0.945 121.459 120.500 0.024 0.000 2.152 61 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 61 R C 1.402 177.714 176.300 0.019 0.000 1.117 61 R CA 2.162 58.268 56.100 0.011 0.000 0.981 61 R CB -0.353 29.953 30.300 0.010 0.000 0.870 61 R HN 0.866 nan 8.270 nan 0.000 0.451 62 E N 0.254 120.475 120.200 0.035 0.000 2.072 62 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 62 E C 1.633 178.295 176.600 0.103 0.000 0.985 62 E CA 1.399 57.839 56.400 0.066 0.000 0.801 62 E CB -0.035 29.700 29.700 0.059 0.000 0.750 62 E HN 0.380 nan 8.360 nan 0.000 0.452 63 D N 0.640 121.105 120.400 0.110 0.000 2.117 63 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 63 D C 1.983 178.249 176.300 -0.056 0.000 0.987 63 D CA 1.328 55.440 54.000 0.186 0.000 0.829 63 D CB -0.220 40.764 40.800 0.305 0.000 0.961 63 D HN 0.171 nan 8.370 nan 0.000 0.460 64 A N 0.611 123.178 122.820 -0.423 0.000 1.865 64 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 64 A C 2.236 179.586 177.584 -0.390 0.000 1.191 64 A CA 1.574 52.919 52.037 -1.154 0.000 0.623 64 A CB -1.279 17.214 19.000 -0.844 0.000 0.826 64 A HN 0.335 nan 8.150 nan 0.000 0.444 65 Y N 1.249 121.418 120.300 -0.217 0.000 2.128 65 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 65 Y C 2.321 178.224 175.900 0.006 0.000 1.154 65 Y CA 2.284 60.355 58.100 -0.047 0.000 1.149 65 Y CB -0.259 38.198 38.460 -0.005 0.000 0.976 65 Y HN 0.347 nan 8.280 nan 0.000 0.505 66 N N -0.313 118.415 118.700 0.048 0.000 2.084 66 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 66 N C 1.473 176.656 175.510 -0.545 0.000 1.030 66 N CA 1.546 54.520 53.050 -0.126 0.000 0.849 66 N CB -1.245 37.225 38.487 -0.030 0.000 1.012 66 N HN 0.665 nan 8.380 nan 0.000 0.423 67 W N 1.303 122.037 121.300 -0.944 0.000 2.301 67 W HA -0.294 4.366 4.660 -0.000 0.000 0.325 67 W C 2.306 178.516 176.519 -0.515 0.000 1.250 67 W CA 1.700 58.490 57.345 -0.926 0.000 1.261 67 W CB -1.170 28.099 29.460 -0.317 0.000 1.157 67 W HN 0.216 nan 8.180 nan 0.000 0.473 68 Y N 0.027 119.779 120.300 -0.914 0.000 2.333 68 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 68 Y C 1.935 177.218 175.900 -1.028 0.000 1.144 68 Y CA 2.524 59.789 58.100 -1.392 0.000 1.228 68 Y CB -0.629 37.232 38.460 -0.998 0.000 0.985 68 Y HN 0.105 nan 8.280 nan 0.000 0.542 69 H N -0.873 117.918 119.070 -0.465 0.000 2.551 69 H HA 0.177 4.733 4.556 -0.000 0.000 0.271 69 H C 0.988 176.148 175.328 -0.280 0.000 0.984 69 H CA 0.270 56.113 56.048 -0.341 0.000 1.164 69 H CB -0.008 29.559 29.762 -0.324 0.000 1.437 69 H HN 0.146 nan 8.280 nan 0.000 0.550 70 S N 0.066 115.597 115.700 -0.282 0.000 2.573 70 S HA -0.079 4.391 4.470 -0.000 0.000 0.277 70 S C 1.526 176.090 174.600 -0.061 0.000 1.346 70 S CA -0.414 57.716 58.200 -0.118 0.000 1.034 70 S CB 1.619 64.776 63.200 -0.072 0.000 0.879 70 S HN 0.579 nan 8.310 nan 0.000 0.528 71 E N 1.294 121.508 120.200 0.023 0.000 2.058 71 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 71 E C 1.511 178.104 176.600 -0.012 0.000 0.997 71 E CA 1.819 58.221 56.400 0.003 0.000 0.801 71 E CB -0.206 29.514 29.700 0.033 0.000 0.746 71 E HN 0.863 nan 8.360 nan 0.000 0.450 72 E N -0.475 119.752 120.200 0.045 0.000 2.110 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 72 E C 1.643 178.242 176.600 -0.002 0.000 0.988 72 E CA 1.217 57.646 56.400 0.048 0.000 0.804 72 E CB -0.350 29.425 29.700 0.125 0.000 0.745 72 E HN 0.423 nan 8.360 nan 0.000 0.458 73 Y N 1.033 121.233 120.300 -0.167 0.000 2.286 73 Y HA -0.103 4.447 4.550 0.000 0.000 0.293 73 Y C 2.044 177.711 175.900 -0.388 0.000 1.124 73 Y CA 1.016 58.921 58.100 -0.324 0.000 1.178 73 Y CB 0.233 38.240 38.460 -0.755 0.000 1.010 73 Y HN -0.078 nan 8.280 nan 0.000 0.536 74 Q N 0.267 119.882 119.800 -0.307 0.000 2.197 74 Q HA -0.167 4.173 4.340 -0.000 0.000 0.207 74 Q C 2.040 177.843 176.000 -0.328 0.000 0.984 74 Q CA 1.407 57.006 55.803 -0.340 0.000 0.869 74 Q CB -0.564 28.052 28.738 -0.203 0.000 0.906 74 Q HN 0.574 nan 8.270 nan 0.000 0.426 75 A N -0.274 122.397 122.820 -0.249 0.000 2.276 75 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 75 A C 1.574 179.040 177.584 -0.197 0.000 1.230 75 A CA 0.150 52.080 52.037 -0.178 0.000 0.844 75 A CB -0.178 18.760 19.000 -0.104 0.000 0.860 75 A HN 0.269 nan 8.150 nan 0.000 0.486 76 L N -1.436 119.590 121.223 -0.329 0.000 2.701 76 L HA 0.236 4.576 4.340 -0.000 0.000 0.238 76 L C 1.798 178.492 176.870 -0.294 0.000 1.106 76 L CA 0.076 54.767 54.840 -0.248 0.000 0.898 76 L CB -0.102 41.811 42.059 -0.244 0.000 1.188 76 L HN 0.320 nan 8.230 nan 0.000 0.508 77 I N 0.517 120.832 120.570 -0.425 0.000 2.226 77 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 77 I C 2.794 178.758 176.117 -0.254 0.000 1.100 77 I CA 1.594 62.656 61.300 -0.397 0.000 1.374 77 I CB -0.321 37.447 38.000 -0.388 0.000 1.057 77 I HN 0.379 nan 8.210 nan 0.000 0.413 78 S N 0.481 116.067 115.700 -0.190 0.000 2.390 78 S HA -0.357 4.112 4.470 -0.000 0.000 0.234 78 S C 2.111 176.643 174.600 -0.113 0.000 1.063 78 S CA 2.504 60.629 58.200 -0.126 0.000 1.108 78 S CB -1.384 61.758 63.200 -0.097 0.000 0.975 78 S HN 0.616 nan 8.310 nan 0.000 0.442 79 T N 2.025 116.516 114.554 -0.104 0.000 2.937 79 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 79 T C 1.961 176.587 174.700 -0.124 0.000 1.051 79 T CA 0.981 63.042 62.100 -0.065 0.000 1.141 79 T CB -0.468 68.401 68.868 0.002 0.000 0.879 79 T HN 0.746 nan 8.240 nan 0.000 0.459 80 R N 1.031 121.349 120.500 -0.303 0.000 2.152 80 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 80 R C 1.720 177.826 176.300 -0.324 0.000 1.117 80 R CA 1.907 57.623 56.100 -0.641 0.000 0.981 80 R CB -0.666 28.706 30.300 -1.547 0.000 0.870 80 R HN 0.283 nan 8.270 nan 0.000 0.451 81 D N 0.925 121.194 120.400 -0.218 0.000 2.149 81 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 81 D C 1.983 178.240 176.300 -0.072 0.000 0.972 81 D CA 1.055 54.984 54.000 -0.119 0.000 0.835 81 D CB -0.085 40.654 40.800 -0.101 0.000 0.966 81 D HN 0.242 nan 8.370 nan 0.000 0.476 82 L N 0.376 121.558 121.223 -0.069 0.000 2.131 82 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 82 L C 1.678 178.534 176.870 -0.022 0.000 1.092 82 L CA 0.708 55.526 54.840 -0.036 0.000 0.759 82 L CB -0.619 41.424 42.059 -0.027 0.000 0.903 82 L HN -0.013 nan 8.230 nan 0.000 0.435 86 S N 1.066 116.848 115.700 0.137 0.000 2.685 86 S HA 0.840 5.310 4.470 -0.000 0.000 0.282 86 S C -1.484 173.162 174.600 0.077 0.000 1.159 86 S CA -0.811 57.393 58.200 0.005 0.000 0.833 86 S CB 2.729 66.041 63.200 0.185 0.000 1.151 86 S HN 0.440 nan 8.310 nan 0.000 0.485 87 Q N 0.333 120.117 119.800 -0.026 0.000 2.271 87 Q HA 0.582 4.922 4.340 -0.000 0.000 0.268 87 Q C -2.059 174.014 176.000 0.121 0.000 1.021 87 Q CA -0.705 55.175 55.803 0.127 0.000 0.802 87 Q CB 1.109 29.888 28.738 0.067 0.000 1.282 87 Q HN 0.650 nan 8.270 nan 0.000 0.431 88 F N 1.819 121.775 119.950 0.010 0.000 2.444 88 F HA 0.418 4.945 4.527 -0.000 0.000 0.342 88 F C -0.154 175.627 175.800 -0.033 0.000 1.121 88 F CA -0.740 57.264 58.000 0.006 0.000 0.997 88 F CB 2.286 41.269 39.000 -0.029 0.000 1.130 88 F HN 0.527 nan 8.300 nan 0.000 0.454 89 Q N 3.241 123.114 119.800 0.122 0.000 2.330 89 Q HA 0.476 4.816 4.340 -0.000 0.000 0.269 89 Q C -1.323 174.730 176.000 0.089 0.000 1.022 89 Q CA -0.729 55.126 55.803 0.086 0.000 0.796 89 Q CB 2.486 31.270 28.738 0.077 0.000 1.271 89 Q HN 0.532 nan 8.270 nan 0.000 0.450 90 L N 4.128 125.394 121.223 0.071 0.000 2.276 90 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 90 L C -1.425 175.500 176.870 0.092 0.000 1.061 90 L CA 0.128 55.018 54.840 0.084 0.000 0.807 90 L CB 0.442 42.547 42.059 0.077 0.000 1.177 90 L HN 0.643 nan 8.230 nan 0.000 0.429 91 I N 5.157 125.801 120.570 0.123 0.000 2.533 91 I HA 0.829 4.999 4.170 -0.000 0.000 0.290 91 I C 0.238 176.451 176.117 0.159 0.000 1.056 91 I CA -0.469 60.907 61.300 0.127 0.000 1.057 91 I CB 1.837 39.918 38.000 0.135 0.000 1.240 91 I HN 0.778 nan 8.210 nan 0.000 0.423 92 G N 0.000 108.870 108.800 0.116 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