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 3bvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLNTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.678 120.488 119.800 0.016 0.000 2.314 2 Q HA 0.638 4.979 4.340 0.000 0.000 0.259 2 Q C -0.953 175.056 176.000 0.016 0.000 0.951 2 Q CA -0.553 55.257 55.803 0.012 0.000 0.909 2 Q CB 0.625 29.372 28.738 0.016 0.000 1.236 2 Q HN 0.360 nan 8.270 nan 0.000 0.444 3 I N 4.368 124.942 120.570 0.007 0.000 2.330 3 I HA 0.240 4.410 4.170 0.000 0.000 0.289 3 I C 0.605 176.717 176.117 -0.008 0.000 1.001 3 I CA -0.715 60.590 61.300 0.009 0.000 1.193 3 I CB 1.505 39.506 38.000 0.002 0.000 1.345 3 I HN 0.693 nan 8.210 nan 0.000 0.461 4 T N 3.670 118.228 114.554 0.007 0.000 2.788 4 T HA 0.447 4.797 4.350 0.000 0.000 0.280 4 T C 0.443 175.097 174.700 -0.075 0.000 0.984 4 T CA -0.525 61.542 62.100 -0.055 0.000 0.972 4 T CB 1.319 70.187 68.868 -0.000 0.000 1.039 4 T HN 0.500 nan 8.240 nan 0.000 0.530 5 L N -0.208 120.882 121.223 -0.221 0.000 3.066 5 L HA 0.329 4.670 4.340 0.000 0.000 0.265 5 L C 1.107 177.906 176.870 -0.118 0.000 1.232 5 L CA -0.569 54.177 54.840 -0.157 0.000 1.031 5 L CB -0.146 41.801 42.059 -0.186 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 0.841 122.135 121.300 -0.010 0.000 2.374 6 W HA -0.071 4.590 4.660 0.001 0.000 0.288 6 W C 1.265 177.778 176.519 -0.010 0.000 1.218 6 W CA 0.494 57.834 57.345 -0.010 0.000 1.245 6 W CB 0.298 29.754 29.460 -0.007 0.000 1.126 6 W HN -0.045 nan 8.180 nan 0.000 0.545 7 K N -0.050 120.474 120.400 0.205 0.000 2.378 7 K HA 0.372 4.693 4.320 0.000 0.000 0.244 7 K C -0.281 176.356 176.600 0.062 0.000 1.039 7 K CA -1.155 55.202 56.287 0.117 0.000 0.863 7 K CB 1.186 33.748 32.500 0.102 0.000 1.326 7 K HN -0.252 nan 8.250 nan 0.000 0.460 8 R N 2.118 122.642 120.500 0.040 0.000 2.522 8 R HA 0.053 4.393 4.340 0.000 0.000 0.284 8 R C -1.941 174.370 176.300 0.018 0.000 1.032 8 R CA -1.072 55.040 56.100 0.019 0.000 1.049 8 R CB -0.104 30.204 30.300 0.013 0.000 0.956 8 R HN 0.236 nan 8.270 nan 0.000 0.422 9 P HA 0.100 nan 4.420 nan 0.000 0.256 9 P C -0.757 176.546 177.300 0.005 0.000 1.689 9 P CA 0.193 63.296 63.100 0.006 0.000 1.124 9 P CB 0.247 31.944 31.700 -0.006 0.000 1.766 10 L N 3.850 125.080 121.223 0.011 0.000 2.309 10 L HA 0.581 4.921 4.340 0.000 0.000 0.282 10 L C 0.748 177.625 176.870 0.012 0.000 1.036 10 L CA -0.970 53.876 54.840 0.009 0.000 0.806 10 L CB 1.912 43.977 42.059 0.010 0.000 1.220 10 L HN 0.143 nan 8.230 nan 0.000 0.429 11 V N -0.857 119.063 119.914 0.010 0.000 3.102 11 V HA 0.606 4.726 4.120 0.000 0.000 0.312 11 V C -0.149 175.953 176.094 0.013 0.000 1.135 11 V CA -0.643 61.666 62.300 0.015 0.000 1.022 11 V CB 1.878 33.712 31.823 0.018 0.000 1.056 11 V HN 0.647 nan 8.190 nan 0.000 0.436 12 T N 4.202 118.766 114.554 0.016 0.000 2.856 12 T HA 0.687 5.037 4.350 0.000 0.000 0.292 12 T C -0.011 174.698 174.700 0.016 0.000 0.980 12 T CA 0.092 62.199 62.100 0.013 0.000 1.091 12 T CB 0.559 69.434 68.868 0.011 0.000 0.936 12 T HN 0.946 nan 8.240 nan 0.000 0.503 13 I N -0.308 120.267 120.570 0.009 0.000 2.846 13 I HA 0.767 4.937 4.170 0.000 0.000 0.307 13 I C -0.676 175.442 176.117 0.002 0.000 1.053 13 I CA -1.269 60.037 61.300 0.009 0.000 1.050 13 I CB 2.210 40.213 38.000 0.006 0.000 1.239 13 I HN 0.345 nan 8.210 nan 0.000 0.439 14 K N 5.037 125.438 120.400 0.001 0.000 2.413 14 K HA 0.697 5.018 4.320 0.000 0.000 0.257 14 K C -1.760 174.834 176.600 -0.010 0.000 0.946 14 K CA -0.691 55.593 56.287 -0.006 0.000 0.823 14 K CB 2.040 34.538 32.500 -0.005 0.000 1.109 14 K HN 0.812 nan 8.250 nan 0.000 0.427 15 I N 2.471 123.028 120.570 -0.020 0.000 2.644 15 I HA 0.339 4.510 4.170 0.000 0.000 0.291 15 I C 0.333 176.423 176.117 -0.044 0.000 1.180 15 I CA 0.052 61.333 61.300 -0.031 0.000 1.040 15 I CB 1.814 39.792 38.000 -0.037 0.000 1.255 15 I HN 0.863 nan 8.210 nan 0.000 0.422 16 G N 4.510 113.280 108.800 -0.051 0.000 2.258 16 G HA2 -0.145 3.815 3.960 0.000 0.000 0.274 16 G HA3 -0.145 3.815 3.960 0.000 0.000 0.274 16 G C 1.066 175.941 174.900 -0.042 0.000 1.021 16 G CA 0.618 45.682 45.100 -0.060 0.000 0.798 16 G HN 2.127 nan 8.290 nan 0.000 0.507 17 G N -2.144 106.639 108.800 -0.030 0.000 2.176 17 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 17 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 17 G C 0.167 175.055 174.900 -0.021 0.000 0.979 17 G CA 1.006 46.093 45.100 -0.022 0.000 0.641 17 G HN 1.212 nan 8.290 nan 0.000 0.530 18 Q N -0.175 119.611 119.800 -0.024 0.000 2.312 18 Q HA 0.682 5.022 4.340 0.000 0.000 0.263 18 Q C 0.081 176.071 176.000 -0.018 0.000 0.995 18 Q CA -0.763 55.027 55.803 -0.022 0.000 0.853 18 Q CB 1.998 30.719 28.738 -0.028 0.000 1.300 18 Q HN 0.335 nan 8.270 nan 0.000 0.448 19 L N 2.519 123.734 121.223 -0.013 0.000 2.326 19 L HA 0.454 4.795 4.340 0.000 0.000 0.278 19 L C -0.027 176.836 176.870 -0.010 0.000 1.092 19 L CA -0.055 54.779 54.840 -0.010 0.000 0.810 19 L CB 0.477 42.532 42.059 -0.006 0.000 1.153 19 L HN 0.437 nan 8.230 nan 0.000 0.439 20 K N 2.243 122.638 120.400 -0.009 0.000 2.512 20 K HA 0.374 4.694 4.320 0.000 0.000 0.263 20 K C -1.169 175.428 176.600 -0.004 0.000 0.966 20 K CA -0.865 55.416 56.287 -0.009 0.000 0.851 20 K CB 2.939 35.431 32.500 -0.013 0.000 1.395 20 K HN 0.488 nan 8.250 nan 0.000 0.440 21 E N 1.111 121.309 120.200 -0.004 0.000 2.231 21 E HA 0.578 4.928 4.350 0.000 0.000 0.277 21 E C -1.519 175.080 176.600 -0.002 0.000 0.999 21 E CA -0.571 55.829 56.400 -0.001 0.000 0.827 21 E CB 1.414 31.115 29.700 0.000 0.000 1.101 21 E HN 0.637 nan 8.360 nan 0.000 0.393 22 A N 3.767 126.587 122.820 -0.000 0.000 2.539 22 A HA 0.487 4.807 4.320 0.000 0.000 0.296 22 A C -1.727 175.856 177.584 -0.001 0.000 1.073 22 A CA -0.790 51.246 52.037 -0.002 0.000 0.700 22 A CB 1.356 20.355 19.000 -0.002 0.000 1.296 22 A HN 0.570 nan 8.150 nan 0.000 0.405 23 L N 1.544 122.765 121.223 -0.004 0.000 2.276 23 L HA 0.548 4.889 4.340 0.000 0.000 0.286 23 L C -0.697 176.168 176.870 -0.008 0.000 1.061 23 L CA -0.216 54.621 54.840 -0.005 0.000 0.807 23 L CB 0.621 42.675 42.059 -0.008 0.000 1.177 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.543 126.760 121.223 -0.009 0.000 2.369 24 L HA 0.291 4.631 4.340 0.000 0.000 0.279 24 L C -0.008 176.852 176.870 -0.016 0.000 1.108 24 L CA -0.026 54.806 54.840 -0.013 0.000 0.852 24 L CB 0.055 42.105 42.059 -0.015 0.000 1.169 24 L HN 0.642 nan 8.230 nan 0.000 0.452 25 N N 1.740 120.430 118.700 -0.016 0.000 2.623 25 N HA 0.094 4.835 4.740 0.000 0.000 0.256 25 N C 0.839 176.338 175.510 -0.019 0.000 1.045 25 N CA -0.287 52.751 53.050 -0.019 0.000 0.863 25 N CB 1.398 39.874 38.487 -0.018 0.000 1.182 25 N HN 0.603 nan 8.380 nan 0.000 0.523 26 T N -1.189 113.352 114.554 -0.021 0.000 3.072 26 T HA 0.013 4.363 4.350 0.000 0.000 0.266 26 T C 1.535 176.224 174.700 -0.018 0.000 1.127 26 T CA 0.865 62.955 62.100 -0.018 0.000 1.107 26 T CB -0.054 68.803 68.868 -0.018 0.000 0.910 26 T HN 0.345 nan 8.240 nan 0.000 0.513 27 G N 0.479 109.265 108.800 -0.024 0.000 2.985 27 G HA2 0.519 4.479 3.960 0.000 0.000 0.209 27 G HA3 0.519 4.479 3.960 0.000 0.000 0.209 27 G C 0.372 175.257 174.900 -0.025 0.000 1.165 27 G CA 0.029 45.113 45.100 -0.026 0.000 0.776 27 G HN 0.820 nan 8.290 nan 0.000 0.541 28 A N 0.268 123.076 122.820 -0.020 0.000 2.331 28 A HA 0.574 4.894 4.320 0.000 0.000 0.320 28 A C 0.524 178.102 177.584 -0.009 0.000 1.138 28 A CA -0.526 51.500 52.037 -0.018 0.000 0.790 28 A CB 1.174 20.164 19.000 -0.017 0.000 1.206 28 A HN 0.016 nan 8.150 nan 0.000 0.470 29 D N 0.822 121.218 120.400 -0.006 0.000 2.103 29 D HA -0.036 4.605 4.640 0.000 0.000 0.199 29 D C -0.126 176.179 176.300 0.008 0.000 0.978 29 D CA 1.501 55.503 54.000 0.003 0.000 0.829 29 D CB 0.147 40.951 40.800 0.007 0.000 0.981 29 D HN 0.634 nan 8.370 nan 0.000 0.464 30 D N 0.035 120.440 120.400 0.009 0.000 2.269 30 D HA 0.231 4.871 4.640 0.000 0.000 0.244 30 D C -0.225 176.083 176.300 0.013 0.000 0.992 30 D CA -0.280 53.730 54.000 0.017 0.000 0.894 30 D CB 1.539 42.353 40.800 0.024 0.000 1.248 30 D HN -0.231 nan 8.370 nan 0.000 0.468 31 T N 0.645 115.210 114.554 0.018 0.000 2.832 31 T HA 0.378 4.729 4.350 0.000 0.000 0.296 31 T C 0.031 174.743 174.700 0.019 0.000 0.968 31 T CA -0.350 61.759 62.100 0.015 0.000 1.107 31 T CB 0.680 69.558 68.868 0.017 0.000 0.916 31 T HN 0.062 nan 8.240 nan 0.000 0.517 32 V N 5.310 125.230 119.914 0.010 0.000 2.525 32 V HA 0.489 4.609 4.120 0.000 0.000 0.299 32 V C -0.592 175.502 176.094 0.001 0.000 1.034 32 V CA -0.961 61.345 62.300 0.010 0.000 0.863 32 V CB 1.629 33.454 31.823 0.003 0.000 0.999 32 V HN 0.700 nan 8.190 nan 0.000 0.423 33 I N 3.343 123.913 120.570 0.000 0.000 2.603 33 I HA 0.432 4.602 4.170 0.000 0.000 0.300 33 I C 0.658 176.765 176.117 -0.016 0.000 1.017 33 I CA -0.674 60.618 61.300 -0.012 0.000 1.098 33 I CB 2.084 40.071 38.000 -0.022 0.000 1.279 33 I HN 0.906 nan 8.210 nan 0.000 0.437 34 E N 4.680 124.868 120.200 -0.020 0.000 2.442 34 E HA 0.000 4.350 4.350 0.000 0.000 0.260 34 E C -0.555 176.026 176.600 -0.032 0.000 1.148 34 E CA -0.443 55.944 56.400 -0.023 0.000 0.976 34 E CB 0.615 30.302 29.700 -0.021 0.000 0.967 34 E HN 0.336 nan 8.360 nan 0.000 0.454 35 E N 1.536 121.716 120.200 -0.033 0.000 2.529 35 E HA 0.003 4.353 4.350 0.000 0.000 0.259 35 E C 0.155 176.725 176.600 -0.050 0.000 0.966 35 E CA 0.822 57.196 56.400 -0.044 0.000 0.937 35 E CB 0.188 29.865 29.700 -0.040 0.000 0.923 35 E HN 0.521 nan 8.360 nan 0.000 0.468 36 M N -0.643 118.916 119.600 -0.069 0.000 2.732 36 M HA 0.328 4.808 4.480 0.000 0.000 0.272 36 M C -0.779 175.453 176.300 -0.113 0.000 1.203 36 M CA -0.867 54.385 55.300 -0.081 0.000 0.841 36 M CB 1.881 34.431 32.600 -0.085 0.000 1.685 36 M HN 0.107 nan 8.290 nan 0.000 0.492 37 S N 1.142 116.777 115.700 -0.107 0.000 2.537 37 S HA 0.794 5.264 4.470 0.000 0.000 0.275 37 S C -0.954 173.519 174.600 -0.212 0.000 1.272 37 S CA -0.567 57.560 58.200 -0.122 0.000 1.050 37 S CB 0.317 63.483 63.200 -0.058 0.000 0.961 37 S HN 0.585 nan 8.310 nan 0.000 0.496 38 L N 5.325 126.334 121.223 -0.357 0.000 2.371 38 L HA 0.599 4.939 4.340 0.000 0.000 0.262 38 L C -2.057 174.691 176.870 -0.204 0.000 1.006 38 L CA -2.217 52.354 54.840 -0.448 0.000 0.818 38 L CB 2.359 43.839 42.059 -0.964 0.000 1.354 38 L HN 0.540 nan 8.230 nan 0.000 0.415 39 P HA 0.391 nan 4.420 nan 0.000 0.274 39 P C 0.020 177.431 177.300 0.185 0.000 1.231 39 P CA 0.270 63.407 63.100 0.062 0.000 0.790 39 P CB 1.330 33.050 31.700 0.032 0.000 0.951 40 G N 1.274 110.205 108.800 0.217 0.000 2.627 40 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 40 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 40 G C -0.473 174.608 174.900 0.302 0.000 1.331 40 G CA -0.170 45.063 45.100 0.221 0.000 0.891 40 G HN 0.971 nan 8.290 nan 0.000 0.539 41 R N 0.137 120.742 120.500 0.175 0.000 2.615 41 R HA 0.734 5.074 4.340 0.000 0.000 0.270 41 R C 0.472 176.809 176.300 0.061 0.000 1.081 41 R CA 0.232 56.361 56.100 0.050 0.000 1.154 41 R CB 0.710 30.980 30.300 -0.051 0.000 1.063 41 R HN 1.529 nan 8.270 nan 0.000 0.519 42 W N 0.467 121.627 121.300 -0.235 0.000 3.042 42 W HA 0.546 5.206 4.660 0.000 0.000 0.342 42 W C -1.759 174.610 176.519 -0.250 0.000 1.240 42 W CA -1.178 55.901 57.345 -0.443 0.000 1.166 42 W CB 0.845 29.695 29.460 -1.018 0.000 1.469 42 W HN 0.797 nan 8.180 nan 0.000 0.579 43 K N 0.895 121.357 120.400 0.104 0.000 2.508 43 K HA 0.616 4.936 4.320 0.000 0.000 0.260 43 K C -3.008 173.760 176.600 0.281 0.000 0.949 43 K CA -1.816 54.486 56.287 0.024 0.000 0.834 43 K CB 2.664 35.134 32.500 -0.050 0.000 1.365 43 K HN -0.000 nan 8.250 nan 0.000 0.437 44 P HA 0.202 nan 4.420 nan 0.000 0.277 44 P C -1.346 176.027 177.300 0.121 0.000 1.240 44 P CA -0.316 62.928 63.100 0.240 0.000 0.798 44 P CB 1.084 32.917 31.700 0.222 0.000 0.979 45 K N 1.618 122.081 120.400 0.104 0.000 2.532 45 K HA 0.543 4.864 4.320 0.000 0.000 0.265 45 K C -1.120 175.536 176.600 0.093 0.000 0.948 45 K CA -0.746 55.592 56.287 0.084 0.000 0.842 45 K CB 1.588 34.136 32.500 0.080 0.000 1.392 45 K HN 0.328 nan 8.250 nan 0.000 0.436 46 M N 4.892 124.559 119.600 0.111 0.000 2.294 46 M HA 0.453 4.933 4.480 0.000 0.000 0.335 46 M C -0.383 176.088 176.300 0.285 0.000 1.079 46 M CA -0.758 54.653 55.300 0.184 0.000 0.982 46 M CB 1.064 33.745 32.600 0.136 0.000 1.651 46 M HN 0.613 nan 8.290 nan 0.000 0.437 47 I N -0.447 120.286 120.570 0.270 0.000 2.689 47 I HA 1.046 5.217 4.170 0.000 0.000 0.299 47 I C -0.273 175.739 176.117 -0.175 0.000 1.059 47 I CA -0.747 60.624 61.300 0.119 0.000 1.055 47 I CB 2.505 40.521 38.000 0.027 0.000 1.243 47 I HN 0.650 nan 8.210 nan 0.000 0.425 48 G N 2.055 110.478 108.800 -0.628 0.000 2.667 48 G HA2 0.775 4.736 3.960 0.000 0.000 0.298 48 G HA3 0.775 4.736 3.960 0.000 0.000 0.298 48 G C -0.965 173.550 174.900 -0.642 0.000 1.377 48 G CA -0.423 43.894 45.100 -1.305 0.000 0.964 48 G HN 1.122 nan 8.290 nan 0.000 0.493 49 G N -0.417 108.110 108.800 -0.455 0.000 2.871 49 G HA2 0.430 4.390 3.960 0.000 0.000 0.282 49 G HA3 0.430 4.390 3.960 0.000 0.000 0.282 49 G C 0.951 175.747 174.900 -0.173 0.000 1.212 49 G CA -0.323 44.629 45.100 -0.247 0.000 0.812 49 G HN 0.583 nan 8.290 nan 0.000 0.547 50 I N 1.038 121.544 120.570 -0.107 0.000 2.074 50 I HA -0.237 3.933 4.170 0.000 0.000 0.238 50 I C 2.768 178.855 176.117 -0.051 0.000 1.037 50 I CA 2.108 63.367 61.300 -0.068 0.000 1.301 50 I CB -0.234 37.737 38.000 -0.048 0.000 1.016 50 I HN 0.541 nan 8.210 nan 0.000 0.400 51 G N -0.185 108.592 108.800 -0.039 0.000 2.653 51 G HA2 0.256 4.216 3.960 0.000 0.000 0.212 51 G HA3 0.256 4.216 3.960 0.000 0.000 0.212 51 G C 0.717 175.612 174.900 -0.008 0.000 1.138 51 G CA 0.713 45.801 45.100 -0.019 0.000 0.782 51 G HN 0.821 nan 8.290 nan 0.000 0.535 52 G N -1.302 107.475 108.800 -0.038 0.000 2.428 52 G HA2 0.030 3.990 3.960 0.000 0.000 0.202 52 G HA3 0.030 3.990 3.960 0.000 0.000 0.202 52 G C -0.678 174.168 174.900 -0.089 0.000 1.247 52 G CA -0.804 44.312 45.100 0.026 0.000 1.020 52 G HN 0.255 nan 8.290 nan 0.000 0.529 53 F N 0.733 120.685 119.950 0.003 0.000 2.470 53 F HA 0.803 5.330 4.527 0.000 0.000 0.329 53 F C 1.066 176.868 175.800 0.004 0.000 1.072 53 F CA -0.276 57.726 58.000 0.004 0.000 0.989 53 F CB 1.761 40.764 39.000 0.006 0.000 1.193 53 F HN 0.648 nan 8.300 nan 0.000 0.481 54 I N -0.666 120.005 120.570 0.170 0.000 2.785 54 I HA 0.563 4.734 4.170 0.000 0.000 0.302 54 I C -1.061 175.125 176.117 0.116 0.000 1.069 54 I CA -1.124 60.240 61.300 0.106 0.000 1.045 54 I CB 2.145 40.172 38.000 0.045 0.000 1.236 54 I HN 0.457 nan 8.210 nan 0.000 0.429 55 K N 4.323 124.769 120.400 0.078 0.000 2.201 55 K HA 0.643 4.963 4.320 0.000 0.000 0.278 55 K C -0.792 175.829 176.600 0.035 0.000 1.027 55 K CA -0.578 55.747 56.287 0.064 0.000 0.909 55 K CB 1.406 33.936 32.500 0.050 0.000 1.062 55 K HN 0.683 nan 8.250 nan 0.000 0.465 56 V N 0.796 120.732 119.914 0.036 0.000 3.126 56 V HA 0.621 4.741 4.120 0.000 0.000 0.314 56 V C -0.892 175.192 176.094 -0.016 0.000 1.138 56 V CA -1.272 61.032 62.300 0.006 0.000 1.034 56 V CB 1.766 33.606 31.823 0.028 0.000 1.075 56 V HN 0.761 nan 8.190 nan 0.000 0.442 57 R N 1.542 121.988 120.500 -0.090 0.000 2.265 57 R HA 0.465 4.805 4.340 0.000 0.000 0.319 57 R C -0.606 175.667 176.300 -0.045 0.000 1.006 57 R CA -0.419 55.573 56.100 -0.179 0.000 0.880 57 R CB 1.649 31.560 30.300 -0.648 0.000 1.077 57 R HN 0.885 nan 8.270 nan 0.000 0.454 58 Q N 3.581 123.386 119.800 0.008 0.000 2.331 58 Q HA 0.191 4.531 4.340 0.000 0.000 0.257 58 Q C -1.438 174.546 176.000 -0.027 0.000 0.957 58 Q CA -0.441 55.390 55.803 0.047 0.000 0.923 58 Q CB 0.677 29.456 28.738 0.068 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.443 59 Y N 2.370 122.742 120.300 0.120 0.000 2.341 59 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 59 Y C -0.102 175.846 175.900 0.079 0.000 1.014 59 Y CA -0.730 57.442 58.100 0.120 0.000 1.111 59 Y CB 1.392 39.905 38.460 0.089 0.000 1.194 59 Y HN 0.579 nan 8.280 nan 0.000 0.462 60 D N 1.943 122.467 120.400 0.206 0.000 2.268 60 D HA 0.208 4.848 4.640 0.000 0.000 0.249 60 D C -0.421 175.951 176.300 0.120 0.000 1.008 60 D CA -0.406 53.672 54.000 0.130 0.000 0.939 60 D CB 1.239 42.090 40.800 0.086 0.000 1.170 60 D HN 0.575 nan 8.370 nan 0.000 0.468 61 Q N -0.166 119.684 119.800 0.083 0.000 2.460 61 Q HA -0.157 4.183 4.340 0.000 0.000 0.311 61 Q C -0.639 175.398 176.000 0.062 0.000 1.396 61 Q CA 0.364 56.205 55.803 0.063 0.000 0.838 61 Q CB -0.875 27.896 28.738 0.056 0.000 1.140 61 Q HN 0.348 nan 8.270 nan 0.000 0.415 62 I N 1.140 121.746 120.570 0.060 0.000 2.359 62 I HA 0.375 4.545 4.170 0.000 0.000 0.294 62 I C 0.814 176.945 176.117 0.023 0.000 0.987 62 I CA -0.669 60.653 61.300 0.036 0.000 1.225 62 I CB 1.238 39.255 38.000 0.029 0.000 1.366 62 I HN 0.178 nan 8.210 nan 0.000 0.466 63 I N 6.743 127.320 120.570 0.013 0.000 2.396 63 I HA 0.378 4.548 4.170 0.000 0.000 0.292 63 I C 0.065 176.185 176.117 0.005 0.000 0.999 63 I CA -0.173 61.134 61.300 0.012 0.000 1.310 63 I CB 1.025 39.031 38.000 0.010 0.000 1.404 63 I HN 0.313 nan 8.210 nan 0.000 0.496 64 I N 5.170 125.747 120.570 0.012 0.000 2.730 64 I HA 0.310 4.481 4.170 0.000 0.000 0.298 64 I C -0.465 175.663 176.117 0.020 0.000 1.089 64 I CA -0.679 60.627 61.300 0.009 0.000 1.041 64 I CB 2.491 40.496 38.000 0.009 0.000 1.235 64 I HN 0.573 nan 8.210 nan 0.000 0.423 65 E N 6.035 126.246 120.200 0.018 0.000 2.133 65 E HA 0.545 4.895 4.350 0.000 0.000 0.274 65 E C -1.400 175.224 176.600 0.040 0.000 0.930 65 E CA -0.489 55.929 56.400 0.029 0.000 0.770 65 E CB 1.216 30.924 29.700 0.014 0.000 1.104 65 E HN 0.423 nan 8.360 nan 0.000 0.403 66 I N 4.150 124.762 120.570 0.071 0.000 2.382 66 I HA 0.326 4.496 4.170 0.000 0.000 0.285 66 I C 0.316 176.507 176.117 0.123 0.000 1.007 66 I CA -0.576 60.765 61.300 0.070 0.000 1.142 66 I CB 1.706 39.734 38.000 0.047 0.000 1.289 66 I HN 0.807 nan 8.210 nan 0.000 0.453 67 A N 4.887 127.760 122.820 0.088 0.000 2.665 67 A HA -0.111 4.209 4.320 0.000 0.000 0.301 67 A C 1.521 179.196 177.584 0.152 0.000 1.509 67 A CA 1.113 53.215 52.037 0.109 0.000 0.789 67 A CB -1.757 17.307 19.000 0.107 0.000 1.024 67 A HN 1.763 nan 8.150 nan 0.000 0.460 68 G N -2.541 106.302 108.800 0.071 0.000 2.195 68 G HA2 -0.211 3.750 3.960 0.000 0.000 0.246 68 G HA3 -0.211 3.750 3.960 0.000 0.000 0.246 68 G C -0.100 174.706 174.900 -0.157 0.000 0.984 68 G CA 0.820 45.894 45.100 -0.043 0.000 0.633 68 G HN 1.665 nan 8.290 nan 0.000 0.525 69 H N 0.662 119.733 119.070 0.002 0.000 2.481 69 H HA 0.626 5.182 4.556 0.000 0.000 0.333 69 H C 0.195 175.525 175.328 0.002 0.000 1.066 69 H CA -0.405 55.644 56.048 0.002 0.000 1.209 69 H CB 1.251 31.014 29.762 0.003 0.000 1.445 69 H HN 0.166 nan 8.280 nan 0.000 0.488 70 K N 1.954 122.406 120.400 0.087 0.000 2.205 70 K HA 0.732 5.053 4.320 0.000 0.000 0.279 70 K C -0.667 175.969 176.600 0.060 0.000 1.027 70 K CA -0.552 55.768 56.287 0.055 0.000 0.932 70 K CB 1.220 33.735 32.500 0.025 0.000 1.032 70 K HN 0.691 nan 8.250 nan 0.000 0.466 71 A N 3.125 125.972 122.820 0.045 0.000 2.587 71 A HA 0.695 5.016 4.320 0.000 0.000 0.293 71 A C -1.610 175.991 177.584 0.029 0.000 1.087 71 A CA -0.764 51.295 52.037 0.037 0.000 0.692 71 A CB 1.150 20.172 19.000 0.036 0.000 1.291 71 A HN 0.760 nan 8.150 nan 0.000 0.407 72 I N 0.139 120.725 120.570 0.027 0.000 2.608 72 I HA 0.800 4.971 4.170 0.000 0.000 0.295 72 I C 0.134 176.269 176.117 0.029 0.000 1.049 72 I CA 0.240 61.556 61.300 0.027 0.000 1.063 72 I CB 2.199 40.215 38.000 0.027 0.000 1.248 72 I HN 1.273 nan 8.210 nan 0.000 0.424 73 G N 3.446 112.267 108.800 0.035 0.000 2.335 73 G HA2 0.213 4.173 3.960 0.000 0.000 0.291 73 G HA3 0.213 4.173 3.960 0.000 0.000 0.291 73 G C -1.354 173.579 174.900 0.054 0.000 1.261 73 G CA -0.584 44.540 45.100 0.040 0.000 0.871 73 G HN 0.488 nan 8.290 nan 0.000 0.491 74 T N 0.215 114.804 114.554 0.058 0.000 2.897 74 T HA 0.533 4.883 4.350 0.000 0.000 0.294 74 T C -0.198 174.549 174.700 0.078 0.000 1.004 74 T CA 0.008 62.156 62.100 0.079 0.000 1.106 74 T CB 1.337 70.247 68.868 0.070 0.000 0.949 74 T HN 0.629 nan 8.240 nan 0.000 0.520 75 V N 4.849 124.829 119.914 0.111 0.000 2.531 75 V HA 0.424 4.544 4.120 0.000 0.000 0.301 75 V C -0.235 175.950 176.094 0.152 0.000 1.034 75 V CA -0.890 61.469 62.300 0.099 0.000 0.865 75 V CB 1.613 33.471 31.823 0.059 0.000 0.995 75 V HN 0.704 nan 8.190 nan 0.000 0.424 76 L N 5.004 126.289 121.223 0.104 0.000 2.307 76 L HA 0.681 5.021 4.340 0.000 0.000 0.282 76 L C -0.615 176.306 176.870 0.084 0.000 1.051 76 L CA -0.731 54.171 54.840 0.104 0.000 0.804 76 L CB 1.725 43.822 42.059 0.063 0.000 1.197 76 L HN 0.339 nan 8.230 nan 0.000 0.431 77 V N 2.086 122.057 119.914 0.094 0.000 2.487 77 V HA 0.932 5.052 4.120 0.000 0.000 0.298 77 V C 0.336 176.429 176.094 -0.002 0.000 1.028 77 V CA -0.235 62.091 62.300 0.044 0.000 0.860 77 V CB 1.330 33.193 31.823 0.065 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.058 113.850 108.800 -0.013 0.000 2.341 78 G HA2 0.430 4.390 3.960 0.000 0.000 0.299 78 G HA3 0.430 4.390 3.960 0.000 0.000 0.299 78 G C -3.114 171.776 174.900 -0.016 0.000 1.274 78 G CA -0.464 44.624 45.100 -0.021 0.000 0.853 78 G HN 0.386 nan 8.290 nan 0.000 0.493 79 P HA 0.183 nan 4.420 nan 0.000 0.220 79 P C 0.301 177.597 177.300 -0.008 0.000 1.778 79 P CA 0.257 63.351 63.100 -0.009 0.000 0.912 79 P CB -0.165 31.532 31.700 -0.005 0.000 1.861 80 T N 1.990 116.538 114.554 -0.010 0.000 2.907 80 T HA 0.214 4.565 4.350 0.000 0.000 0.298 80 T C -1.116 173.576 174.700 -0.012 0.000 1.017 80 T CA -1.505 60.588 62.100 -0.012 0.000 1.118 80 T CB 0.484 69.345 68.868 -0.012 0.000 0.948 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 P HA 0.157 nan 4.420 nan 0.000 0.229 81 P C -0.016 177.278 177.300 -0.011 0.000 1.160 81 P CA 0.310 63.403 63.100 -0.011 0.000 0.777 81 P CB 0.220 31.913 31.700 -0.012 0.000 0.814 82 V N 0.143 120.050 119.914 -0.012 0.000 2.888 82 V HA 0.349 4.470 4.120 0.000 0.000 0.309 82 V C -1.310 174.778 176.094 -0.011 0.000 1.114 82 V CA -1.104 61.189 62.300 -0.011 0.000 0.940 82 V CB 2.171 33.987 31.823 -0.011 0.000 1.021 82 V HN -0.181 nan 8.190 nan 0.000 0.426 83 N N 6.129 124.823 118.700 -0.010 0.000 2.497 83 N HA 0.419 5.159 4.740 0.000 0.000 0.268 83 N C -0.453 175.051 175.510 -0.009 0.000 1.171 83 N CA 0.187 53.231 53.050 -0.010 0.000 0.948 83 N CB 0.903 39.384 38.487 -0.010 0.000 1.069 83 N HN 0.745 nan 8.380 nan 0.000 0.460 84 I N -0.603 119.962 120.570 -0.008 0.000 2.466 84 I HA 0.442 4.612 4.170 0.000 0.000 0.289 84 I C -0.673 175.441 176.117 -0.005 0.000 1.026 84 I CA -0.948 60.347 61.300 -0.008 0.000 1.078 84 I CB 1.652 39.645 38.000 -0.012 0.000 1.249 84 I HN 0.043 nan 8.210 nan 0.000 0.429 85 I N 5.437 126.004 120.570 -0.005 0.000 2.301 85 I HA 0.415 4.585 4.170 0.000 0.000 0.292 85 I C 1.011 177.125 176.117 -0.005 0.000 1.046 85 I CA 0.215 61.513 61.300 -0.003 0.000 1.282 85 I CB 0.660 38.658 38.000 -0.003 0.000 1.409 85 I HN 0.850 nan 8.210 nan 0.000 0.484 86 G N 5.813 114.612 108.800 -0.002 0.000 2.537 86 G HA2 0.362 4.322 3.960 0.000 0.000 0.297 86 G HA3 0.362 4.322 3.960 0.000 0.000 0.297 86 G C 0.919 175.818 174.900 -0.002 0.000 1.310 86 G CA -0.529 44.569 45.100 -0.003 0.000 1.027 86 G HN 0.570 nan 8.290 nan 0.000 0.505 87 R N -0.428 120.071 120.500 -0.002 0.000 2.127 87 R HA -0.159 4.181 4.340 0.000 0.000 0.238 87 R C 2.387 178.688 176.300 0.002 0.000 1.134 87 R CA 1.712 57.811 56.100 -0.001 0.000 0.975 87 R CB -0.388 29.912 30.300 -0.000 0.000 0.865 87 R HN 0.813 nan 8.270 nan 0.000 0.447 88 N N 0.529 119.233 118.700 0.007 0.000 2.205 88 N HA -0.184 4.557 4.740 0.000 0.000 0.186 88 N C 1.535 177.052 175.510 0.011 0.000 1.015 88 N CA 1.197 54.255 53.050 0.012 0.000 0.862 88 N CB -0.170 38.328 38.487 0.019 0.000 0.986 88 N HN 0.208 nan 8.380 nan 0.000 0.429 89 L N -0.444 120.784 121.223 0.008 0.000 2.425 89 L HA 0.204 4.544 4.340 0.000 0.000 0.215 89 L C 2.098 178.966 176.870 -0.003 0.000 1.065 89 L CA 0.006 54.851 54.840 0.007 0.000 0.842 89 L CB -0.154 41.911 42.059 0.010 0.000 1.033 89 L HN 0.169 nan 8.230 nan 0.000 0.474 90 L N 0.203 121.420 121.223 -0.009 0.000 2.127 90 L HA -0.194 4.146 4.340 0.000 0.000 0.211 90 L C 2.819 179.675 176.870 -0.023 0.000 1.089 90 L CA 1.908 56.736 54.840 -0.021 0.000 0.757 90 L CB -1.040 41.007 42.059 -0.020 0.000 0.899 90 L HN 0.458 nan 8.230 nan 0.000 0.434 91 T N -3.575 110.972 114.554 -0.012 0.000 2.788 91 T HA -0.202 4.149 4.350 0.000 0.000 0.268 91 T C 1.814 176.508 174.700 -0.010 0.000 1.044 91 T CA 0.812 62.906 62.100 -0.010 0.000 1.139 91 T CB -0.220 68.647 68.868 -0.002 0.000 0.867 91 T HN 0.256 nan 8.240 nan 0.000 0.454 92 Q N 1.294 121.092 119.800 -0.004 0.000 2.297 92 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 92 Q C 2.378 178.378 176.000 0.000 0.000 0.962 92 Q CA 0.980 56.786 55.803 0.004 0.000 0.879 92 Q CB -0.422 28.325 28.738 0.014 0.000 0.947 92 Q HN 0.904 nan 8.270 nan 0.000 0.462 93 I N -4.137 116.416 120.570 -0.028 0.000 3.875 93 I HA 0.375 4.545 4.170 0.000 0.000 0.329 93 I C 0.763 176.810 176.117 -0.116 0.000 1.295 93 I CA 0.543 61.793 61.300 -0.084 0.000 1.129 93 I CB -0.031 37.871 38.000 -0.163 0.000 1.008 93 I HN 0.108 nan 8.210 nan 0.000 0.413 94 G N 1.852 110.616 108.800 -0.061 0.000 2.160 94 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 94 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 94 G C 0.323 175.188 174.900 -0.059 0.000 1.022 94 G CA 0.025 45.095 45.100 -0.049 0.000 0.741 94 G HN 0.941 nan 8.290 nan 0.000 0.508 95 A N 0.208 122.990 122.820 -0.062 0.000 2.401 95 A HA 0.810 5.130 4.320 0.000 0.000 0.259 95 A C 0.806 178.373 177.584 -0.029 0.000 1.103 95 A CA 1.085 53.090 52.037 -0.054 0.000 0.789 95 A CB 0.496 19.464 19.000 -0.053 0.000 1.035 95 A HN 1.893 nan 8.150 nan 0.000 0.491 96 T N 0.208 114.749 114.554 -0.021 0.000 2.906 96 T HA 0.650 5.000 4.350 0.000 0.000 0.295 96 T C -0.573 174.133 174.700 0.009 0.000 1.061 96 T CA -0.711 61.386 62.100 -0.005 0.000 1.000 96 T CB 0.890 69.753 68.868 -0.007 0.000 1.103 96 T HN 0.423 nan 8.240 nan 0.000 0.486 97 L N 2.571 123.815 121.223 0.035 0.000 2.275 97 L HA 0.506 4.846 4.340 0.000 0.000 0.288 97 L C 0.139 177.080 176.870 0.119 0.000 1.046 97 L CA -0.735 54.150 54.840 0.076 0.000 0.805 97 L CB 0.804 42.927 42.059 0.106 0.000 1.193 97 L HN 0.677 nan 8.230 nan 0.000 0.426 98 N N 4.389 123.169 118.700 0.134 0.000 2.296 98 N HA 0.672 5.412 4.740 0.000 0.000 0.294 98 N C -1.153 174.497 175.510 0.233 0.000 1.033 98 N CA -0.301 52.808 53.050 0.098 0.000 0.839 98 N CB 2.735 41.238 38.487 0.027 0.000 1.395 98 N HN 0.377 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574