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 1qbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.324 177.300 0.040 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.685 120.509 119.800 0.040 0.000 2.235 2 Q HA 0.359 nan 4.340 nan 0.000 0.256 2 Q C -1.234 174.793 176.000 0.044 0.000 0.951 2 Q CA -0.350 55.477 55.803 0.041 0.000 0.890 2 Q CB 1.108 29.873 28.738 0.045 0.000 1.279 2 Q HN -0.015 8.279 8.270 0.040 0.000 0.444 3 V N 2.631 122.571 119.914 0.044 0.000 2.709 3 V HA 0.318 nan 4.120 nan 0.000 0.308 3 V C -0.442 175.689 176.094 0.060 0.000 1.062 3 V CA -0.509 61.819 62.300 0.047 0.000 0.901 3 V CB 2.206 34.043 31.823 0.023 0.000 1.003 3 V HN 0.394 8.607 8.190 0.039 0.000 0.425 4 T N 1.686 116.301 114.554 0.101 0.000 2.884 4 T HA 0.381 nan 4.350 nan 0.000 0.277 4 T C 0.025 174.738 174.700 0.023 0.000 0.976 4 T CA -1.691 60.478 62.100 0.115 0.000 0.956 4 T CB 1.162 70.237 68.868 0.346 0.000 1.113 4 T HN 0.131 8.440 8.240 0.116 0.000 0.554 5 L N -1.487 119.645 121.223 -0.152 0.000 3.066 5 L HA 0.461 nan 4.340 nan 0.000 0.265 5 L C -0.031 176.671 176.870 -0.280 0.000 1.232 5 L CA -0.491 54.225 54.840 -0.206 0.000 1.031 5 L CB -0.529 41.380 42.059 -0.251 0.000 1.379 5 L HN 0.359 8.417 8.230 -0.287 0.000 0.563 6 W N 0.370 121.666 121.300 -0.005 0.000 2.476 6 W HA -0.144 nan 4.660 nan 0.000 0.281 6 W C 0.401 176.915 176.519 -0.008 0.000 1.230 6 W CA 1.005 58.346 57.345 -0.006 0.000 1.287 6 W CB -0.122 29.337 29.460 -0.003 0.000 1.108 6 W HN 0.045 8.240 8.180 0.144 0.071 0.567 7 Q N 0.057 119.986 119.800 0.214 0.000 2.241 7 Q HA 0.210 nan 4.340 nan 0.000 0.262 7 Q C -1.486 174.544 176.000 0.050 0.000 1.014 7 Q CA -1.860 54.012 55.803 0.114 0.000 0.885 7 Q CB 1.730 30.530 28.738 0.103 0.000 1.311 7 Q HN -0.511 7.890 8.270 0.219 0.000 0.461 8 R N -0.880 119.636 120.500 0.026 0.000 2.390 8 R HA 0.319 nan 4.340 nan 0.000 0.291 8 R C -1.634 174.666 176.300 0.000 0.000 1.070 8 R CA -2.173 53.927 56.100 -0.000 0.000 1.014 8 R CB -0.427 29.867 30.300 -0.009 0.000 1.007 8 R HN 0.355 8.644 8.270 0.031 0.000 0.466 9 P HA 0.102 nan 4.420 nan 0.000 0.273 9 P C -2.099 175.192 177.300 -0.015 0.000 1.428 9 P CA -0.165 62.929 63.100 -0.010 0.000 0.995 9 P CB -0.477 31.211 31.700 -0.020 0.000 1.286 10 L N 4.292 125.510 121.223 -0.009 0.000 2.331 10 L HA 0.740 nan 4.340 nan 0.000 0.275 10 L C -0.722 176.139 176.870 -0.015 0.000 1.022 10 L CA -1.035 53.797 54.840 -0.014 0.000 0.812 10 L CB 2.286 44.340 42.059 -0.009 0.000 1.257 10 L HN -0.447 7.783 8.230 -0.000 0.000 0.435 11 V N -2.423 117.478 119.914 -0.022 0.000 3.167 11 V HA 0.714 nan 4.120 nan 0.000 0.310 11 V C -1.589 174.492 176.094 -0.021 0.000 1.207 11 V CA -2.799 59.488 62.300 -0.023 0.000 1.059 11 V CB 4.546 36.345 31.823 -0.040 0.000 1.079 11 V HN 0.914 8.982 8.190 -0.026 0.106 0.446 12 T N 3.355 117.900 114.554 -0.015 0.000 2.799 12 T HA 0.749 nan 4.350 nan 0.000 0.286 12 T C -0.932 173.760 174.700 -0.014 0.000 0.973 12 T CA 0.190 62.283 62.100 -0.011 0.000 1.035 12 T CB -0.327 68.540 68.868 -0.003 0.000 0.932 12 T HN 0.430 8.664 8.240 -0.011 0.000 0.469 13 I N -0.742 119.817 120.570 -0.018 0.000 2.603 13 I HA 0.988 nan 4.170 nan 0.000 0.300 13 I C -2.376 173.733 176.117 -0.015 0.000 1.017 13 I CA -2.509 58.780 61.300 -0.018 0.000 1.098 13 I CB 2.712 40.695 38.000 -0.028 0.000 1.279 13 I HN 1.039 9.122 8.210 -0.019 0.116 0.437 14 K N 4.256 124.651 120.400 -0.010 0.000 2.307 14 K HA 0.810 nan 4.320 nan 0.000 0.263 14 K C -1.869 174.719 176.600 -0.018 0.000 0.973 14 K CA -1.006 55.274 56.287 -0.012 0.000 0.846 14 K CB 2.141 34.640 32.500 -0.002 0.000 1.100 14 K HN 0.705 8.835 8.250 -0.005 0.117 0.438 15 I N 3.841 124.393 120.570 -0.030 0.000 2.656 15 I HA 0.447 nan 4.170 nan 0.000 0.292 15 I C -0.170 175.917 176.117 -0.050 0.000 1.144 15 I CA -0.828 60.446 61.300 -0.043 0.000 1.038 15 I CB 2.922 40.884 38.000 -0.063 0.000 1.244 15 I HN 0.959 9.044 8.210 -0.031 0.107 0.420 16 G N 6.826 115.597 108.800 -0.049 0.000 2.258 16 G HA2 -0.466 nan 3.960 nan 0.000 0.274 16 G HA3 -0.466 nan 3.960 nan 0.000 0.274 16 G C 0.400 175.279 174.900 -0.033 0.000 1.021 16 G CA 0.987 46.056 45.100 -0.051 0.000 0.798 16 G HN 1.026 9.289 8.290 -0.045 0.000 0.507 17 G N -3.189 105.598 108.800 -0.023 0.000 2.184 17 G HA2 -0.520 nan 3.960 nan 0.000 0.264 17 G HA3 -0.520 nan 3.960 nan 0.000 0.264 17 G C -0.342 174.548 174.900 -0.018 0.000 0.975 17 G CA 0.073 45.163 45.100 -0.016 0.000 0.642 17 G HN 0.251 8.490 8.290 -0.022 0.037 0.536 18 Q N -0.443 119.341 119.800 -0.026 0.000 2.266 18 Q HA 0.261 nan 4.340 nan 0.000 0.261 18 Q C -1.175 174.810 176.000 -0.024 0.000 0.985 18 Q CA -1.569 54.218 55.803 -0.026 0.000 0.873 18 Q CB 2.718 31.434 28.738 -0.036 0.000 1.306 18 Q HN 0.212 8.255 8.270 -0.032 0.208 0.447 19 L N 2.179 123.390 121.223 -0.020 0.000 2.295 19 L HA 0.571 nan 4.340 nan 0.000 0.285 19 L C -0.291 176.567 176.870 -0.021 0.000 1.035 19 L CA -0.460 54.369 54.840 -0.017 0.000 0.806 19 L CB 1.009 43.061 42.059 -0.011 0.000 1.214 19 L HN 0.249 8.468 8.230 -0.019 0.000 0.426 20 K N 2.118 122.504 120.400 -0.023 0.000 2.433 20 K HA 0.427 nan 4.320 nan 0.000 0.252 20 K C -2.419 174.168 176.600 -0.022 0.000 1.015 20 K CA -2.318 53.954 56.287 -0.025 0.000 0.860 20 K CB 4.692 37.172 32.500 -0.033 0.000 1.359 20 K HN 0.710 8.947 8.250 -0.022 0.000 0.452 21 E N 0.082 120.269 120.200 -0.022 0.000 2.195 21 E HA 0.778 nan 4.350 nan 0.000 0.271 21 E C -1.625 174.960 176.600 -0.025 0.000 0.923 21 E CA -1.498 54.890 56.400 -0.020 0.000 0.790 21 E CB 2.520 32.211 29.700 -0.016 0.000 1.155 21 E HN 0.298 8.644 8.360 -0.024 0.000 0.402 22 A N 3.325 126.129 122.820 -0.026 0.000 2.587 22 A HA 0.693 nan 4.320 nan 0.000 0.293 22 A C -2.476 175.090 177.584 -0.031 0.000 1.087 22 A CA -1.479 50.539 52.037 -0.030 0.000 0.692 22 A CB 3.834 22.813 19.000 -0.035 0.000 1.291 22 A HN 1.044 9.072 8.150 -0.025 0.107 0.407 23 L N -0.372 120.832 121.223 -0.032 0.000 2.326 23 L HA 0.581 nan 4.340 nan 0.000 0.278 23 L C -0.877 175.971 176.870 -0.038 0.000 1.092 23 L CA -1.091 53.730 54.840 -0.033 0.000 0.810 23 L CB 1.600 43.639 42.059 -0.034 0.000 1.153 23 L HN 0.323 8.533 8.230 -0.033 0.000 0.439 24 L N 4.038 125.237 121.223 -0.039 0.000 2.283 24 L HA 0.128 nan 4.340 nan 0.000 0.287 24 L C -1.089 175.755 176.870 -0.044 0.000 1.073 24 L CA -0.073 54.741 54.840 -0.043 0.000 0.822 24 L CB -0.311 41.721 42.059 -0.044 0.000 1.186 24 L HN 0.450 8.658 8.230 -0.035 0.000 0.436 25 D N 5.083 125.457 120.400 -0.043 0.000 2.454 25 D HA 0.300 nan 4.640 nan 0.000 0.247 25 D C 0.773 177.045 176.300 -0.047 0.000 1.129 25 D CA -1.132 52.840 54.000 -0.047 0.000 0.877 25 D CB 2.100 42.873 40.800 -0.045 0.000 1.082 25 D HN 0.479 8.824 8.370 -0.042 0.000 0.537 26 T N 1.114 115.637 114.554 -0.052 0.000 2.977 26 T HA -0.095 nan 4.350 nan 0.000 0.271 26 T C 0.803 175.471 174.700 -0.053 0.000 1.105 26 T CA 1.887 63.956 62.100 -0.051 0.000 1.116 26 T CB -0.357 68.474 68.868 -0.062 0.000 0.878 26 T HN 0.440 8.646 8.240 -0.057 0.000 0.509 27 G N 0.381 109.147 108.800 -0.058 0.000 2.939 27 G HA2 0.059 nan 3.960 nan 0.000 0.210 27 G HA3 0.059 nan 3.960 nan 0.000 0.210 27 G C -1.496 173.373 174.900 -0.051 0.000 1.160 27 G CA -0.380 44.685 45.100 -0.058 0.000 0.770 27 G HN -0.552 7.850 8.290 -0.059 -0.148 0.543 28 A N 0.417 123.209 122.820 -0.046 0.000 2.292 28 A HA 0.331 nan 4.320 nan 0.000 0.319 28 A C -0.678 176.886 177.584 -0.033 0.000 1.206 28 A CA -1.333 50.678 52.037 -0.043 0.000 0.835 28 A CB 1.405 20.380 19.000 -0.042 0.000 1.164 28 A HN -0.476 7.483 8.150 -0.045 0.164 0.505 29 D N 3.651 124.033 120.400 -0.030 0.000 2.123 29 D HA -0.191 nan 4.640 nan 0.000 0.200 29 D C -0.816 175.477 176.300 -0.012 0.000 0.976 29 D CA 2.795 56.784 54.000 -0.019 0.000 0.831 29 D CB 0.322 41.113 40.800 -0.014 0.000 0.974 29 D HN 0.448 8.796 8.370 -0.037 0.000 0.469 30 D N -3.338 117.053 120.400 -0.014 0.000 2.374 30 D HA 0.277 nan 4.640 nan 0.000 0.239 30 D C -1.018 175.276 176.300 -0.011 0.000 0.991 30 D CA -0.528 53.469 54.000 -0.005 0.000 0.960 30 D CB 2.698 43.499 40.800 0.003 0.000 1.284 30 D HN -0.613 7.744 8.370 -0.021 0.000 0.512 31 T N 2.081 116.632 114.554 -0.005 0.000 2.806 31 T HA 0.210 nan 4.350 nan 0.000 0.290 31 T C -0.920 173.774 174.700 -0.009 0.000 0.966 31 T CA 0.555 62.648 62.100 -0.012 0.000 1.060 31 T CB 0.733 69.595 68.868 -0.010 0.000 0.927 31 T HN 0.412 8.654 8.240 0.005 0.000 0.485 32 V N 6.708 126.610 119.914 -0.020 0.000 2.525 32 V HA 0.760 nan 4.120 nan 0.000 0.299 32 V C -1.695 174.379 176.094 -0.032 0.000 1.034 32 V CA -0.400 61.888 62.300 -0.021 0.000 0.863 32 V CB 1.751 33.559 31.823 -0.024 0.000 0.999 32 V HN 0.732 8.801 8.190 -0.026 0.106 0.423 33 L N 5.342 126.542 121.223 -0.039 0.000 2.334 33 L HA 0.697 nan 4.340 nan 0.000 0.273 33 L C -0.331 176.506 176.870 -0.055 0.000 1.013 33 L CA -1.717 53.091 54.840 -0.053 0.000 0.816 33 L CB 2.286 44.301 42.059 -0.074 0.000 1.278 33 L HN 1.124 9.224 8.230 -0.035 0.109 0.431 34 E N 2.496 122.664 120.200 -0.053 0.000 2.428 34 E HA -0.215 nan 4.350 nan 0.000 0.257 34 E C -0.699 175.860 176.600 -0.068 0.000 1.197 34 E CA 0.540 56.909 56.400 -0.053 0.000 0.974 34 E CB 0.488 30.161 29.700 -0.045 0.000 0.976 34 E HN 0.414 9.199 8.360 -0.051 -0.455 0.463 35 E N -0.874 119.287 120.200 -0.065 0.000 2.480 35 E HA -0.183 nan 4.350 nan 0.000 0.258 35 E C -0.657 175.897 176.600 -0.078 0.000 0.984 35 E CA 1.252 57.605 56.400 -0.078 0.000 0.930 35 E CB 0.145 29.805 29.700 -0.067 0.000 0.936 35 E HN 0.176 8.503 8.360 -0.054 0.000 0.466 36 M N -1.600 117.940 119.600 -0.100 0.000 2.880 36 M HA 0.310 nan 4.480 nan 0.000 0.269 36 M C -1.434 174.799 176.300 -0.112 0.000 1.248 36 M CA -0.985 54.258 55.300 -0.094 0.000 0.821 36 M CB 3.910 36.449 32.600 -0.101 0.000 1.650 36 M HN -0.406 7.810 8.290 -0.123 0.000 0.479 37 S N 0.986 116.635 115.700 -0.086 0.000 2.452 37 S HA 0.244 nan 4.470 nan 0.000 0.284 37 S C -1.201 173.332 174.600 -0.111 0.000 1.171 37 S CA 0.170 58.330 58.200 -0.067 0.000 1.064 37 S CB 0.167 63.355 63.200 -0.021 0.000 0.967 37 S HN 0.302 8.570 8.310 -0.070 0.000 0.484 38 L N 6.314 127.442 121.223 -0.158 0.000 2.334 38 L HA 0.535 nan 4.340 nan 0.000 0.270 38 L C -1.503 175.416 176.870 0.082 0.000 1.018 38 L CA -3.974 50.769 54.840 -0.161 0.000 0.811 38 L CB -0.866 40.843 42.059 -0.583 0.000 1.271 38 L HN 0.259 8.429 8.230 -0.099 0.000 0.443 39 P HA 0.187 nan 4.420 nan 0.000 0.281 39 P C -0.984 176.487 177.300 0.285 0.000 1.281 39 P CA -0.409 62.796 63.100 0.175 0.000 0.811 39 P CB 1.052 32.812 31.700 0.101 0.000 1.154 40 G N -0.260 108.680 108.800 0.234 0.000 2.582 40 G HA2 -0.186 nan 3.960 nan 0.000 0.222 40 G HA3 -0.186 nan 3.960 nan 0.000 0.222 40 G C -1.502 173.524 174.900 0.210 0.000 1.311 40 G CA -0.533 44.690 45.100 0.206 0.000 0.915 40 G HN 0.149 8.558 8.290 0.198 0.000 0.528 41 R N -0.875 119.680 120.500 0.091 0.000 2.758 41 R HA 0.389 nan 4.340 nan 0.000 0.265 41 R C -1.110 175.090 176.300 -0.167 0.000 1.016 41 R CA -1.040 55.004 56.100 -0.093 0.000 1.040 41 R CB 1.181 31.383 30.300 -0.162 0.000 1.152 41 R HN -0.004 8.327 8.270 0.101 0.000 0.503 42 W N -4.002 117.052 121.300 -0.410 0.000 3.039 42 W HA 0.413 nan 4.660 nan 0.000 0.354 42 W C -1.925 174.421 176.519 -0.289 0.000 1.206 42 W CA -1.567 55.429 57.345 -0.582 0.000 1.134 42 W CB 1.781 30.556 29.460 -1.140 0.000 1.493 42 W HN -0.203 7.422 8.180 -0.926 0.000 0.591 43 K N -2.059 118.438 120.400 0.162 0.000 2.443 43 K HA 0.573 nan 4.320 nan 0.000 0.251 43 K C -2.294 174.500 176.600 0.323 0.000 0.972 43 K CA -3.215 53.122 56.287 0.083 0.000 0.833 43 K CB 2.034 34.545 32.500 0.018 0.000 1.317 43 K HN -0.106 8.334 8.250 0.199 -0.070 0.441 44 P HA 0.456 nan 4.420 nan 0.000 0.276 44 P C -1.763 175.623 177.300 0.144 0.000 1.244 44 P CA -0.633 62.617 63.100 0.250 0.000 0.801 44 P CB 0.540 32.357 31.700 0.196 0.000 1.006 45 K N -2.671 117.804 120.400 0.124 0.000 2.658 45 K HA 0.221 nan 4.320 nan 0.000 0.293 45 K C -2.522 174.143 176.600 0.108 0.000 1.026 45 K CA -0.841 55.506 56.287 0.100 0.000 0.871 45 K CB 2.471 35.025 32.500 0.090 0.000 1.524 45 K HN 0.597 8.924 8.250 0.127 0.000 0.400 46 M N 1.252 120.930 119.600 0.131 0.000 2.364 46 M HA 0.704 nan 4.480 nan 0.000 0.334 46 M C -1.378 175.059 176.300 0.227 0.000 1.107 46 M CA -1.283 54.139 55.300 0.204 0.000 0.988 46 M CB 1.892 34.665 32.600 0.288 0.000 1.673 46 M HN -0.020 8.344 8.290 0.123 0.000 0.441 47 I N -2.201 118.467 120.570 0.163 0.000 3.067 47 I HA 0.599 nan 4.170 nan 0.000 0.312 47 I C -2.430 173.544 176.117 -0.238 0.000 1.073 47 I CA -2.973 58.343 61.300 0.026 0.000 1.016 47 I CB 4.043 42.033 38.000 -0.017 0.000 1.227 47 I HN 0.975 9.171 8.210 0.152 0.105 0.456 48 G N -0.521 107.961 108.800 -0.529 0.000 2.473 48 G HA2 0.717 nan 3.960 nan 0.000 0.321 48 G HA3 0.717 nan 3.960 nan 0.000 0.321 48 G C -1.358 173.279 174.900 -0.439 0.000 1.200 48 G CA -1.235 43.311 45.100 -0.923 0.000 0.963 48 G HN 0.177 8.273 8.290 -0.323 0.000 0.483 49 G N -0.901 107.678 108.800 -0.368 0.000 3.003 49 G HA2 0.471 nan 3.960 nan 0.000 0.243 49 G HA3 0.471 nan 3.960 nan 0.000 0.243 49 G C -1.361 173.440 174.900 -0.165 0.000 1.176 49 G CA -0.864 44.111 45.100 -0.208 0.000 0.812 49 G HN 0.185 8.107 8.290 -0.423 0.115 0.584 50 I N 1.206 121.712 120.570 -0.106 0.000 2.474 50 I HA -0.060 nan 4.170 nan 0.000 0.287 50 I C 0.981 177.064 176.117 -0.058 0.000 1.048 50 I CA 0.619 61.875 61.300 -0.073 0.000 1.383 50 I CB 0.350 38.316 38.000 -0.056 0.000 1.412 50 I HN 0.153 8.305 8.210 -0.097 0.000 0.531 51 G N 6.802 115.580 108.800 -0.036 0.000 3.079 51 G HA2 -0.255 nan 3.960 nan 0.000 0.214 51 G HA3 -0.255 nan 3.960 nan 0.000 0.214 51 G C -0.782 174.120 174.900 0.003 0.000 1.335 51 G CA -0.450 44.641 45.100 -0.015 0.000 0.822 51 G HN 0.692 8.963 8.290 -0.031 0.000 0.545 52 G N -0.454 108.326 108.800 -0.034 0.000 2.491 52 G HA2 0.016 nan 3.960 nan 0.000 0.183 52 G HA3 0.016 nan 3.960 nan 0.000 0.183 52 G C -2.610 172.224 174.900 -0.111 0.000 1.221 52 G CA -0.357 44.751 45.100 0.013 0.000 0.996 52 G HN -0.748 7.444 8.290 -0.078 0.051 0.474 53 F N 1.205 121.154 119.950 -0.001 0.000 2.397 53 F HA 0.752 nan 4.527 nan 0.000 0.331 53 F C 0.100 175.900 175.800 -0.000 0.000 1.090 53 F CA -1.052 56.948 58.000 0.000 0.000 1.065 53 F CB 2.229 41.231 39.000 0.003 0.000 1.184 53 F HN -0.235 8.295 8.300 0.383 0.000 0.499 54 I N -2.523 118.127 120.570 0.134 0.000 2.740 54 I HA 0.603 nan 4.170 nan 0.000 0.303 54 I C -2.289 173.900 176.117 0.119 0.000 1.044 54 I CA -1.801 59.559 61.300 0.100 0.000 1.064 54 I CB 3.858 41.878 38.000 0.032 0.000 1.249 54 I HN 0.990 9.139 8.210 0.078 0.108 0.433 55 K N 3.286 123.739 120.400 0.088 0.000 2.110 55 K HA 0.688 nan 4.320 nan 0.000 0.263 55 K C -2.110 174.517 176.600 0.045 0.000 0.975 55 K CA -1.232 55.103 56.287 0.081 0.000 0.895 55 K CB 2.241 34.785 32.500 0.073 0.000 1.060 55 K HN -0.051 8.240 8.250 0.068 0.000 0.448 56 V N 4.128 124.070 119.914 0.047 0.000 3.159 56 V HA 0.560 nan 4.120 nan 0.000 0.308 56 V C -2.117 173.985 176.094 0.015 0.000 1.190 56 V CA -1.785 60.524 62.300 0.015 0.000 1.037 56 V CB 5.414 37.258 31.823 0.036 0.000 1.060 56 V HN 0.965 9.101 8.190 0.074 0.099 0.437 57 R N 0.533 121.003 120.500 -0.049 0.000 2.346 57 R HA 0.557 nan 4.340 nan 0.000 0.311 57 R C -1.717 174.652 176.300 0.116 0.000 0.983 57 R CA -1.596 54.484 56.100 -0.033 0.000 0.880 57 R CB 1.682 31.709 30.300 -0.456 0.000 1.100 57 R HN 0.673 8.793 8.270 -0.063 0.112 0.453 58 Q N 4.451 124.340 119.800 0.148 0.000 2.331 58 Q HA 0.355 nan 4.340 nan 0.000 0.257 58 Q C -1.219 174.863 176.000 0.137 0.000 0.957 58 Q CA -0.752 55.145 55.803 0.156 0.000 0.923 58 Q CB 1.896 30.703 28.738 0.114 0.000 1.212 58 Q HN 0.895 9.161 8.270 0.200 0.124 0.443 59 Y N 8.223 128.587 120.300 0.108 0.000 2.341 59 Y HA 0.174 nan 4.550 nan 0.000 0.337 59 Y C -1.507 174.438 175.900 0.074 0.000 1.014 59 Y CA -0.568 57.600 58.100 0.114 0.000 1.111 59 Y CB 2.066 40.576 38.460 0.084 0.000 1.194 59 Y HN 0.872 9.409 8.280 0.429 0.000 0.462 60 D N 1.759 122.287 120.400 0.212 0.000 2.385 60 D HA 0.184 nan 4.640 nan 0.000 0.254 60 D C -0.309 176.067 176.300 0.127 0.000 1.053 60 D CA -0.937 53.144 54.000 0.135 0.000 0.992 60 D CB 1.075 41.926 40.800 0.086 0.000 1.145 60 D HN 0.081 8.570 8.370 0.197 0.000 0.523 61 Q N -3.892 115.959 119.800 0.086 0.000 2.435 61 Q HA -0.403 nan 4.340 nan 0.000 0.286 61 Q C -0.468 175.572 176.000 0.066 0.000 1.229 61 Q CA 1.022 56.865 55.803 0.067 0.000 0.884 61 Q CB -1.580 27.193 28.738 0.059 0.000 1.245 61 Q HN 0.497 8.812 8.270 0.075 0.000 0.488 62 I N 0.024 120.635 120.570 0.067 0.000 2.416 62 I HA -0.047 nan 4.170 nan 0.000 0.288 62 I C -0.740 175.390 176.117 0.021 0.000 1.051 62 I CA -1.848 59.475 61.300 0.039 0.000 1.375 62 I CB -0.105 37.906 38.000 0.018 0.000 1.407 62 I HN 0.382 8.528 8.210 0.073 0.108 0.516 63 L N 8.565 129.797 121.223 0.014 0.000 2.361 63 L HA 0.328 nan 4.340 nan 0.000 0.278 63 L C -1.887 174.983 176.870 0.000 0.000 1.113 63 L CA 0.076 54.923 54.840 0.011 0.000 0.849 63 L CB 0.442 42.508 42.059 0.013 0.000 1.155 63 L HN 0.328 8.566 8.230 0.013 0.000 0.452 64 I N 7.284 127.856 120.570 0.003 0.000 2.530 64 I HA 0.410 nan 4.170 nan 0.000 0.297 64 I C -1.732 174.390 176.117 0.009 0.000 1.011 64 I CA -1.357 59.941 61.300 -0.004 0.000 1.107 64 I CB 2.701 40.694 38.000 -0.012 0.000 1.285 64 I HN 1.104 9.198 8.210 0.011 0.122 0.436 65 E N 5.206 125.411 120.200 0.009 0.000 2.102 65 E HA 0.534 nan 4.350 nan 0.000 0.263 65 E C -0.785 175.828 176.600 0.021 0.000 0.894 65 E CA -1.191 55.226 56.400 0.029 0.000 0.746 65 E CB 1.197 30.915 29.700 0.029 0.000 1.129 65 E HN 0.748 8.999 8.360 -0.001 0.108 0.416 66 I N 3.536 124.116 120.570 0.018 0.000 2.336 66 I HA 0.228 nan 4.170 nan 0.000 0.292 66 I C 0.565 176.655 176.117 -0.044 0.000 0.991 66 I CA -0.204 61.073 61.300 -0.038 0.000 1.227 66 I CB 0.415 38.359 38.000 -0.092 0.000 1.366 66 I HN 0.853 9.090 8.210 0.044 0.000 0.466 67 C N 8.321 127.609 119.300 -0.021 0.000 5.885 67 C HA -0.434 nan 4.460 nan 0.000 0.328 67 C C 0.710 175.799 174.990 0.165 0.000 2.433 67 C CA 2.626 61.675 59.018 0.051 0.000 2.197 67 C CB -0.982 26.758 27.740 0.001 0.000 3.236 67 C HN 0.998 9.214 8.230 -0.023 0.000 0.260 68 G N -2.670 106.337 108.800 0.345 0.000 3.912 68 G HA2 0.146 nan 3.960 nan 0.000 0.203 68 G HA3 0.146 nan 3.960 nan 0.000 0.203 68 G C -1.676 173.330 174.900 0.177 0.000 1.112 68 G CA 0.058 45.277 45.100 0.197 0.000 0.871 68 G HN 0.280 8.860 8.290 0.578 0.057 0.549 69 H N 2.081 121.151 119.070 0.000 0.000 2.488 69 H HA 0.190 nan 4.556 nan 0.000 0.322 69 H C -0.721 174.608 175.328 0.001 0.000 1.078 69 H CA -1.152 54.897 56.048 0.001 0.000 1.260 69 H CB 1.562 31.325 29.762 0.002 0.000 1.425 69 H HN 0.329 8.705 8.280 0.380 0.132 0.471 70 K N 3.933 124.398 120.400 0.109 0.000 2.154 70 K HA 0.487 nan 4.320 nan 0.000 0.264 70 K C -1.241 175.396 176.600 0.063 0.000 1.008 70 K CA -0.154 56.172 56.287 0.065 0.000 0.937 70 K CB 1.023 33.546 32.500 0.038 0.000 1.002 70 K HN 0.421 8.721 8.250 0.083 0.000 0.469 71 A N 1.440 124.285 122.820 0.042 0.000 2.594 71 A HA 0.618 nan 4.320 nan 0.000 0.295 71 A C -2.403 175.196 177.584 0.025 0.000 1.071 71 A CA -0.583 51.474 52.037 0.034 0.000 0.685 71 A CB 3.765 22.782 19.000 0.028 0.000 1.285 71 A HN 0.960 9.131 8.150 0.034 0.000 0.405 72 I N 0.219 120.804 120.570 0.025 0.000 2.447 72 I HA 0.564 nan 4.170 nan 0.000 0.287 72 I C -0.872 175.261 176.117 0.027 0.000 1.023 72 I CA -0.946 60.369 61.300 0.026 0.000 1.083 72 I CB 2.413 40.429 38.000 0.027 0.000 1.245 72 I HN -0.110 8.268 8.210 0.026 -0.152 0.434 73 G N 6.370 115.187 108.800 0.030 0.000 2.749 73 G HA2 0.542 nan 3.960 nan 0.000 0.300 73 G HA3 0.542 nan 3.960 nan 0.000 0.300 73 G C -2.586 172.343 174.900 0.049 0.000 1.352 73 G CA -0.616 44.505 45.100 0.034 0.000 0.789 73 G HN 0.668 8.867 8.290 0.029 0.109 0.509 74 T N 2.753 117.338 114.554 0.052 0.000 2.856 74 T HA 0.658 nan 4.350 nan 0.000 0.292 74 T C -0.598 174.142 174.700 0.067 0.000 0.980 74 T CA 0.800 62.946 62.100 0.077 0.000 1.091 74 T CB 0.405 69.315 68.868 0.070 0.000 0.936 74 T HN 0.163 8.428 8.240 0.042 0.000 0.503 75 V N 1.135 121.104 119.914 0.092 0.000 2.864 75 V HA 0.997 nan 4.120 nan 0.000 0.314 75 V C -1.898 174.259 176.094 0.105 0.000 1.073 75 V CA -2.776 59.559 62.300 0.058 0.000 0.956 75 V CB 3.141 34.963 31.823 -0.002 0.000 1.023 75 V HN 0.618 8.897 8.190 0.148 0.000 0.435 76 L N 3.436 124.697 121.223 0.064 0.000 2.317 76 L HA 0.800 nan 4.340 nan 0.000 0.281 76 L C -1.389 175.506 176.870 0.042 0.000 1.024 76 L CA -1.459 53.430 54.840 0.081 0.000 0.810 76 L CB 2.066 44.153 42.059 0.047 0.000 1.240 76 L HN 0.293 8.435 8.230 0.030 0.105 0.427 77 V N 3.020 122.968 119.914 0.057 0.000 2.487 77 V HA 0.788 nan 4.120 nan 0.000 0.298 77 V C -1.204 174.861 176.094 -0.048 0.000 1.028 77 V CA -1.487 60.802 62.300 -0.019 0.000 0.860 77 V CB 2.212 34.004 31.823 -0.051 0.000 0.991 77 V HN 0.795 8.940 8.190 0.112 0.113 0.427 78 G N 4.272 113.040 108.800 -0.053 0.000 2.428 78 G HA2 0.440 nan 3.960 nan 0.000 0.305 78 G HA3 0.440 nan 3.960 nan 0.000 0.305 78 G C -3.383 171.492 174.900 -0.042 0.000 1.260 78 G CA 0.993 46.062 45.100 -0.051 0.000 0.853 78 G HN 1.017 9.276 8.290 -0.052 0.000 0.480 79 P HA 0.136 nan 4.420 nan 0.000 0.220 79 P C -1.475 175.811 177.300 -0.023 0.000 1.778 79 P CA -0.881 62.204 63.100 -0.025 0.000 0.912 79 P CB -1.547 30.144 31.700 -0.015 0.000 1.861 80 T N 2.098 116.635 114.554 -0.028 0.000 2.910 80 T HA 0.289 nan 4.350 nan 0.000 0.293 80 T C -0.885 173.799 174.700 -0.028 0.000 1.015 80 T CA -2.873 59.210 62.100 -0.029 0.000 1.094 80 T CB 0.801 69.649 68.868 -0.033 0.000 0.968 80 T HN -0.415 7.731 8.240 -0.032 0.075 0.521 81 P HA -0.020 nan 4.420 nan 0.000 0.220 81 P C -1.690 175.594 177.300 -0.026 0.000 1.148 81 P CA 0.999 64.085 63.100 -0.024 0.000 0.803 81 P CB 0.290 31.976 31.700 -0.024 0.000 0.782 82 V N -3.416 116.481 119.914 -0.029 0.000 2.971 82 V HA 0.098 nan 4.120 nan 0.000 0.309 82 V C -1.759 174.315 176.094 -0.032 0.000 1.130 82 V CA -1.660 60.623 62.300 -0.029 0.000 0.964 82 V CB 4.103 35.909 31.823 -0.029 0.000 1.029 82 V HN -0.645 7.486 8.190 -0.031 0.040 0.427 83 N N 2.143 120.824 118.700 -0.033 0.000 2.520 83 N HA 0.486 nan 4.740 nan 0.000 0.273 83 N C -1.191 174.297 175.510 -0.035 0.000 1.155 83 N CA 0.756 53.784 53.050 -0.036 0.000 0.967 83 N CB 0.966 39.431 38.487 -0.037 0.000 1.092 83 N HN 0.395 8.757 8.380 -0.030 0.000 0.457 84 I N 3.619 124.167 120.570 -0.036 0.000 2.466 84 I HA 0.538 nan 4.170 nan 0.000 0.289 84 I C -1.187 174.909 176.117 -0.034 0.000 1.026 84 I CA -0.907 60.372 61.300 -0.036 0.000 1.078 84 I CB 3.278 41.256 38.000 -0.037 0.000 1.249 84 I HN 0.984 9.058 8.210 -0.036 0.115 0.429 85 I N 7.091 127.640 120.570 -0.036 0.000 2.315 85 I HA 0.464 nan 4.170 nan 0.000 0.291 85 I C -0.989 175.108 176.117 -0.033 0.000 1.006 85 I CA -2.275 59.005 61.300 -0.035 0.000 1.265 85 I CB -0.851 37.124 38.000 -0.041 0.000 1.387 85 I HN 0.983 9.066 8.210 -0.038 0.104 0.475 86 G N 4.514 113.298 108.800 -0.027 0.000 2.932 86 G HA2 0.678 nan 3.960 nan 0.000 0.283 86 G HA3 0.678 nan 3.960 nan 0.000 0.283 86 G C 0.511 175.399 174.900 -0.021 0.000 1.336 86 G CA -1.549 43.535 45.100 -0.027 0.000 1.056 86 G HN 0.130 8.406 8.290 -0.023 0.000 0.522 87 R N 0.788 121.277 120.500 -0.020 0.000 2.117 87 R HA -0.586 nan 4.340 nan 0.000 0.243 87 R C 2.303 178.599 176.300 -0.007 0.000 1.143 87 R CA 4.310 60.401 56.100 -0.014 0.000 0.968 87 R CB -0.079 30.213 30.300 -0.013 0.000 0.863 87 R HN 0.837 8.990 8.270 -0.023 0.103 0.444 88 N N -1.667 117.031 118.700 -0.004 0.000 2.272 88 N HA -0.318 nan 4.740 nan 0.000 0.185 88 N C 1.343 176.854 175.510 0.003 0.000 1.014 88 N CA 2.626 55.678 53.050 0.003 0.000 0.870 88 N CB -0.336 38.156 38.487 0.009 0.000 0.975 88 N HN -0.195 8.182 8.380 -0.005 0.000 0.433 89 L N -3.258 117.962 121.223 -0.004 0.000 2.470 89 L HA 0.045 nan 4.340 nan 0.000 0.219 89 L C 1.155 178.017 176.870 -0.013 0.000 1.071 89 L CA 0.624 55.460 54.840 -0.007 0.000 0.850 89 L CB 1.161 43.213 42.059 -0.013 0.000 1.040 89 L HN -0.044 8.039 8.230 -0.009 0.142 0.475 90 L N -0.408 120.804 121.223 -0.018 0.000 2.131 90 L HA -0.434 nan 4.340 nan 0.000 0.210 90 L C 1.789 178.654 176.870 -0.009 0.000 1.092 90 L CA 3.743 58.569 54.840 -0.022 0.000 0.759 90 L CB -0.583 41.463 42.059 -0.023 0.000 0.903 90 L HN 0.046 8.194 8.230 -0.017 0.072 0.435 91 T N -4.810 109.744 114.554 -0.001 0.000 2.962 91 T HA -0.206 nan 4.350 nan 0.000 0.270 91 T C 1.747 176.456 174.700 0.014 0.000 1.088 91 T CA 2.658 64.763 62.100 0.008 0.000 1.127 91 T CB -0.726 68.147 68.868 0.009 0.000 0.883 91 T HN 0.055 8.286 8.240 -0.002 0.007 0.493 92 Q N 0.086 119.894 119.800 0.014 0.000 2.302 92 Q HA 0.016 nan 4.340 nan 0.000 0.202 92 Q C 1.774 177.798 176.000 0.041 0.000 0.936 92 Q CA 1.936 57.755 55.803 0.025 0.000 0.886 92 Q CB 0.928 29.680 28.738 0.024 0.000 0.986 92 Q HN -0.345 7.758 8.270 0.006 0.171 0.487 93 I N -8.381 112.204 120.570 0.025 0.000 3.564 93 I HA 0.093 nan 4.170 nan 0.000 0.294 93 I C 0.074 176.226 176.117 0.059 0.000 1.289 93 I CA 0.028 61.355 61.300 0.045 0.000 1.325 93 I CB -0.051 37.894 38.000 -0.092 0.000 1.039 93 I HN -0.615 7.597 8.210 0.002 0.000 0.474 94 G N -1.770 107.053 108.800 0.038 0.000 2.147 94 G HA2 -0.395 nan 3.960 nan 0.000 0.244 94 G HA3 -0.395 nan 3.960 nan 0.000 0.244 94 G C -0.607 174.308 174.900 0.025 0.000 1.005 94 G CA -0.098 45.025 45.100 0.038 0.000 0.713 94 G HN -0.806 7.385 8.290 0.027 0.116 0.515 95 A N 0.126 122.950 122.820 0.006 0.000 2.462 95 A HA 0.093 nan 4.320 nan 0.000 0.243 95 A C -0.923 176.669 177.584 0.014 0.000 1.076 95 A CA 1.225 53.263 52.037 0.001 0.000 0.773 95 A CB 0.675 19.663 19.000 -0.019 0.000 1.010 95 A HN -0.393 7.757 8.150 -0.001 0.000 0.493 96 T N -0.821 113.746 114.554 0.021 0.000 2.908 96 T HA 0.124 nan 4.350 nan 0.000 0.290 96 T C -1.093 173.633 174.700 0.043 0.000 1.034 96 T CA -1.108 61.012 62.100 0.034 0.000 1.010 96 T CB 1.556 70.448 68.868 0.039 0.000 1.068 96 T HN -0.194 8.058 8.240 0.020 0.000 0.481 97 L N 2.091 123.353 121.223 0.066 0.000 2.313 97 L HA 0.275 nan 4.340 nan 0.000 0.283 97 L C -0.839 176.141 176.870 0.184 0.000 1.013 97 L CA -0.612 54.282 54.840 0.090 0.000 0.816 97 L CB 1.354 43.444 42.059 0.051 0.000 1.236 97 L HN 0.164 8.439 8.230 0.074 0.000 0.419 98 N N 4.599 123.407 118.700 0.181 0.000 2.314 98 N HA 0.391 nan 4.740 nan 0.000 0.304 98 N C -1.530 174.179 175.510 0.331 0.000 1.073 98 N CA -0.180 52.989 53.050 0.198 0.000 0.822 98 N CB 1.723 40.263 38.487 0.089 0.000 1.280 98 N HN 0.338 8.795 8.380 0.129 0.000 0.489 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 8.276 8.300 -0.039 0.000 0.574