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 1ohr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.952 120.763 119.800 0.018 0.000 2.357 2 Q HA 0.348 nan 4.340 nan 0.000 0.266 2 Q C -0.845 175.170 176.000 0.026 0.000 1.021 2 Q CA -0.080 55.735 55.803 0.020 0.000 0.784 2 Q CB 1.049 29.804 28.738 0.029 0.000 1.243 2 Q HN 0.116 8.401 8.270 0.024 0.000 0.465 3 I N 5.620 126.201 120.570 0.017 0.000 2.339 3 I HA 0.150 nan 4.170 nan 0.000 0.290 3 I C -0.171 175.957 176.117 0.017 0.000 0.994 3 I CA -0.465 60.848 61.300 0.020 0.000 1.191 3 I CB 0.648 38.651 38.000 0.005 0.000 1.343 3 I HN 0.131 8.345 8.210 0.008 0.000 0.458 4 T N 4.055 118.636 114.554 0.045 0.000 2.824 4 T HA 0.238 nan 4.350 nan 0.000 0.277 4 T C 0.218 174.883 174.700 -0.058 0.000 0.975 4 T CA -1.193 60.919 62.100 0.019 0.000 0.966 4 T CB 1.230 70.206 68.868 0.180 0.000 1.054 4 T HN 0.143 8.427 8.240 0.073 0.000 0.533 5 L N -1.149 119.923 121.223 -0.252 0.000 2.965 5 L HA 0.345 nan 4.340 nan 0.000 0.254 5 L C 0.274 176.970 176.870 -0.290 0.000 1.220 5 L CA 0.108 54.798 54.840 -0.250 0.000 1.023 5 L CB -0.425 41.468 42.059 -0.277 0.000 1.355 5 L HN 0.478 8.462 8.230 -0.411 0.000 0.545 6 W N -1.672 119.621 121.300 -0.011 0.000 2.421 6 W HA -0.212 nan 4.660 nan 0.000 0.270 6 W C 0.400 176.912 176.519 -0.011 0.000 1.233 6 W CA 0.785 58.123 57.345 -0.012 0.000 1.226 6 W CB -0.171 29.284 29.460 -0.009 0.000 1.121 6 W HN -0.057 8.101 8.180 -0.036 0.000 0.579 7 Q N -1.479 118.411 119.800 0.151 0.000 2.416 7 Q HA 0.283 nan 4.340 nan 0.000 0.279 7 Q C -0.878 175.140 176.000 0.030 0.000 1.101 7 Q CA -1.392 54.463 55.803 0.086 0.000 0.830 7 Q CB 1.849 30.638 28.738 0.085 0.000 1.402 7 Q HN -0.589 7.712 8.270 0.119 0.040 0.445 8 R N 0.850 121.360 120.500 0.016 0.000 2.585 8 R HA 0.037 nan 4.340 nan 0.000 0.275 8 R C -0.994 175.305 176.300 -0.001 0.000 1.018 8 R CA -1.279 54.820 56.100 -0.003 0.000 1.072 8 R CB -0.339 29.959 30.300 -0.002 0.000 0.953 8 R HN 0.346 8.630 8.270 0.023 0.000 0.419 9 P HA 0.097 nan 4.420 nan 0.000 0.237 9 P C -1.874 175.422 177.300 -0.006 0.000 1.788 9 P CA -0.418 62.677 63.100 -0.009 0.000 1.061 9 P CB -1.101 30.587 31.700 -0.020 0.000 1.967 10 L N 2.708 123.931 121.223 0.001 0.000 2.375 10 L HA 0.577 nan 4.340 nan 0.000 0.271 10 L C -0.596 176.276 176.870 0.004 0.000 1.107 10 L CA -0.236 54.605 54.840 0.001 0.000 0.806 10 L CB 1.038 43.098 42.059 0.003 0.000 1.146 10 L HN -0.275 7.918 8.230 0.006 0.040 0.447 11 V N -2.846 117.069 119.914 0.003 0.000 3.188 11 V HA 0.633 nan 4.120 nan 0.000 0.305 11 V C -1.583 174.515 176.094 0.007 0.000 1.232 11 V CA -2.454 59.851 62.300 0.007 0.000 1.043 11 V CB 4.493 36.320 31.823 0.007 0.000 1.068 11 V HN 0.772 8.861 8.190 0.000 0.101 0.439 12 T N 3.781 118.341 114.554 0.011 0.000 2.856 12 T HA 0.770 nan 4.350 nan 0.000 0.292 12 T C -0.981 173.725 174.700 0.011 0.000 0.980 12 T CA 0.874 62.979 62.100 0.009 0.000 1.091 12 T CB -0.154 68.720 68.868 0.010 0.000 0.936 12 T HN 0.431 8.680 8.240 0.015 0.000 0.503 13 I N -1.389 119.185 120.570 0.006 0.000 3.002 13 I HA 1.059 nan 4.170 nan 0.000 0.310 13 I C -2.536 173.581 176.117 0.000 0.000 1.087 13 I CA -2.463 58.841 61.300 0.006 0.000 1.017 13 I CB 3.509 41.510 38.000 0.001 0.000 1.226 13 I HN 0.880 8.990 8.210 0.001 0.101 0.443 14 K N 1.530 121.931 120.400 0.000 0.000 2.426 14 K HA 0.780 nan 4.320 nan 0.000 0.254 14 K C -2.481 174.111 176.600 -0.013 0.000 0.936 14 K CA -1.106 55.177 56.287 -0.007 0.000 0.801 14 K CB 3.632 36.130 32.500 -0.003 0.000 1.139 14 K HN 0.334 8.587 8.250 0.005 0.000 0.424 15 I N 5.163 125.719 120.570 -0.023 0.000 2.680 15 I HA 0.329 nan 4.170 nan 0.000 0.291 15 I C -0.916 175.174 176.117 -0.046 0.000 1.244 15 I CA -0.859 60.419 61.300 -0.036 0.000 1.042 15 I CB 3.051 41.023 38.000 -0.046 0.000 1.277 15 I HN 0.790 8.986 8.210 -0.024 0.000 0.423 16 G N 8.577 117.348 108.800 -0.050 0.000 2.258 16 G HA2 -0.444 nan 3.960 nan 0.000 0.274 16 G HA3 -0.444 nan 3.960 nan 0.000 0.274 16 G C 0.173 175.053 174.900 -0.034 0.000 1.021 16 G CA 1.006 46.076 45.100 -0.051 0.000 0.798 16 G HN 1.085 9.347 8.290 -0.047 0.000 0.507 17 G N -3.194 105.591 108.800 -0.025 0.000 2.179 17 G HA2 -0.493 nan 3.960 nan 0.000 0.260 17 G HA3 -0.493 nan 3.960 nan 0.000 0.260 17 G C -0.390 174.499 174.900 -0.017 0.000 0.977 17 G CA -0.038 45.052 45.100 -0.017 0.000 0.641 17 G HN 0.279 8.526 8.290 -0.024 0.028 0.533 18 Q N -0.727 119.059 119.800 -0.022 0.000 2.306 18 Q HA 0.268 nan 4.340 nan 0.000 0.265 18 Q C -0.979 175.010 176.000 -0.017 0.000 1.022 18 Q CA -1.589 54.202 55.803 -0.020 0.000 0.853 18 Q CB 2.499 31.221 28.738 -0.025 0.000 1.327 18 Q HN -0.076 7.989 8.270 -0.028 0.189 0.449 19 L N 1.595 122.810 121.223 -0.013 0.000 2.312 19 L HA 0.473 nan 4.340 nan 0.000 0.281 19 L C -0.330 176.533 176.870 -0.011 0.000 1.070 19 L CA -0.274 54.561 54.840 -0.010 0.000 0.805 19 L CB 0.758 42.814 42.059 -0.006 0.000 1.174 19 L HN 0.344 8.567 8.230 -0.012 0.000 0.434 20 K N 1.566 121.959 120.400 -0.011 0.000 2.533 20 K HA 0.292 nan 4.320 nan 0.000 0.272 20 K C -2.304 174.292 176.600 -0.008 0.000 0.985 20 K CA -1.736 54.543 56.287 -0.012 0.000 0.876 20 K CB 4.524 37.014 32.500 -0.018 0.000 1.452 20 K HN 0.487 8.732 8.250 -0.008 0.000 0.439 21 E N 0.056 120.252 120.200 -0.007 0.000 2.204 21 E HA 0.592 nan 4.350 nan 0.000 0.276 21 E C -1.929 174.667 176.600 -0.007 0.000 0.974 21 E CA -1.385 55.012 56.400 -0.004 0.000 0.815 21 E CB 1.708 31.406 29.700 -0.003 0.000 1.119 21 E HN 0.195 8.550 8.360 -0.009 0.000 0.393 22 A N 3.819 126.635 122.820 -0.005 0.000 2.572 22 A HA 0.609 nan 4.320 nan 0.000 0.295 22 A C -2.640 174.939 177.584 -0.008 0.000 1.072 22 A CA -1.245 50.788 52.037 -0.008 0.000 0.691 22 A CB 3.811 22.806 19.000 -0.008 0.000 1.291 22 A HN 0.931 8.978 8.150 -0.003 0.101 0.404 23 L N 0.714 121.930 121.223 -0.010 0.000 2.276 23 L HA 0.623 nan 4.340 nan 0.000 0.286 23 L C -1.477 175.385 176.870 -0.015 0.000 1.061 23 L CA -1.387 53.446 54.840 -0.012 0.000 0.807 23 L CB 2.081 44.131 42.059 -0.015 0.000 1.177 23 L HN 0.557 8.675 8.230 -0.011 0.105 0.429 24 L N 6.814 128.027 121.223 -0.017 0.000 2.369 24 L HA 0.108 nan 4.340 nan 0.000 0.279 24 L C -0.969 175.888 176.870 -0.022 0.000 1.108 24 L CA 0.349 55.178 54.840 -0.020 0.000 0.852 24 L CB -0.491 41.554 42.059 -0.023 0.000 1.169 24 L HN 0.484 8.704 8.230 -0.016 0.000 0.452 25 D N 4.659 125.046 120.400 -0.020 0.000 2.440 25 D HA 0.285 nan 4.640 nan 0.000 0.252 25 D C 0.703 176.991 176.300 -0.020 0.000 1.180 25 D CA -1.111 52.875 54.000 -0.023 0.000 0.894 25 D CB 1.939 42.727 40.800 -0.021 0.000 1.111 25 D HN 0.278 8.637 8.370 -0.018 0.000 0.544 26 T N 1.040 115.581 114.554 -0.022 0.000 3.007 26 T HA -0.033 nan 4.350 nan 0.000 0.270 26 T C 0.960 175.650 174.700 -0.016 0.000 1.107 26 T CA 1.739 63.829 62.100 -0.016 0.000 1.118 26 T CB -0.388 68.472 68.868 -0.014 0.000 0.889 26 T HN 0.498 8.722 8.240 -0.025 0.000 0.506 27 G N 1.063 109.851 108.800 -0.022 0.000 2.712 27 G HA2 -0.015 nan 3.960 nan 0.000 0.212 27 G HA3 -0.015 nan 3.960 nan 0.000 0.212 27 G C -1.370 173.517 174.900 -0.021 0.000 1.142 27 G CA -0.256 44.830 45.100 -0.023 0.000 0.789 27 G HN -0.434 7.960 8.290 -0.025 -0.119 0.535 28 A N 0.220 123.029 122.820 -0.018 0.000 2.290 28 A HA 0.276 nan 4.320 nan 0.000 0.310 28 A C -0.580 177.000 177.584 -0.007 0.000 1.202 28 A CA -1.122 50.906 52.037 -0.015 0.000 0.837 28 A CB 1.309 20.301 19.000 -0.014 0.000 1.139 28 A HN -0.570 7.464 8.150 -0.018 0.105 0.509 29 D N 3.009 123.407 120.400 -0.003 0.000 2.194 29 D HA -0.170 nan 4.640 nan 0.000 0.204 29 D C -0.245 176.060 176.300 0.009 0.000 0.964 29 D CA 2.249 56.251 54.000 0.004 0.000 0.846 29 D CB 0.291 41.097 40.800 0.009 0.000 0.962 29 D HN 0.576 8.942 8.370 -0.006 0.000 0.490 30 D N -3.279 117.126 120.400 0.010 0.000 2.392 30 D HA 0.164 nan 4.640 nan 0.000 0.246 30 D C -0.718 175.589 176.300 0.011 0.000 1.013 30 D CA -0.881 53.129 54.000 0.016 0.000 0.993 30 D CB 2.274 43.088 40.800 0.024 0.000 1.219 30 D HN -0.558 7.791 8.370 0.005 0.024 0.538 31 T N 2.324 116.887 114.554 0.016 0.000 2.749 31 T HA 0.244 nan 4.350 nan 0.000 0.287 31 T C -1.278 173.430 174.700 0.014 0.000 0.970 31 T CA 0.110 62.217 62.100 0.011 0.000 0.980 31 T CB 0.678 69.554 68.868 0.013 0.000 0.924 31 T HN 0.382 8.636 8.240 0.023 0.000 0.456 32 V N 7.742 127.659 119.914 0.005 0.000 2.483 32 V HA 0.870 nan 4.120 nan 0.000 0.297 32 V C -1.669 174.421 176.094 -0.007 0.000 1.027 32 V CA -0.740 61.561 62.300 0.003 0.000 0.855 32 V CB 1.395 33.219 31.823 0.001 0.000 0.995 32 V HN 0.335 8.524 8.190 -0.000 0.000 0.424 33 L N 4.760 125.976 121.223 -0.012 0.000 2.322 33 L HA 0.712 nan 4.340 nan 0.000 0.269 33 L C -0.268 176.585 176.870 -0.029 0.000 1.012 33 L CA -1.907 52.919 54.840 -0.023 0.000 0.815 33 L CB 2.420 44.459 42.059 -0.034 0.000 1.295 33 L HN 0.899 9.125 8.230 -0.006 0.000 0.438 34 E N 0.203 120.385 120.200 -0.031 0.000 2.442 34 E HA -0.203 nan 4.350 nan 0.000 0.260 34 E C -0.421 176.153 176.600 -0.044 0.000 1.148 34 E CA 0.293 56.674 56.400 -0.032 0.000 0.976 34 E CB 0.267 29.950 29.700 -0.028 0.000 0.967 34 E HN -0.020 8.728 8.360 -0.029 -0.405 0.454 35 E N 1.287 121.460 120.200 -0.044 0.000 2.480 35 E HA -0.103 nan 4.350 nan 0.000 0.258 35 E C -1.501 175.065 176.600 -0.057 0.000 0.984 35 E CA 1.007 57.373 56.400 -0.055 0.000 0.930 35 E CB 0.055 29.727 29.700 -0.047 0.000 0.936 35 E HN 0.224 8.562 8.360 -0.036 0.000 0.466 36 M N 1.401 120.957 119.600 -0.074 0.000 2.643 36 M HA 0.212 nan 4.480 nan 0.000 0.276 36 M C -2.033 174.211 176.300 -0.094 0.000 1.200 36 M CA -0.980 54.275 55.300 -0.076 0.000 0.863 36 M CB 2.850 35.398 32.600 -0.087 0.000 1.711 36 M HN -0.609 7.629 8.290 -0.086 0.000 0.492 37 S N 1.176 116.833 115.700 -0.072 0.000 2.438 37 S HA 0.370 nan 4.470 nan 0.000 0.293 37 S C -1.053 173.480 174.600 -0.112 0.000 1.141 37 S CA -0.485 57.684 58.200 -0.051 0.000 1.080 37 S CB 0.327 63.530 63.200 0.005 0.000 0.978 37 S HN 0.257 8.533 8.310 -0.056 0.000 0.479 38 L N 4.661 125.759 121.223 -0.209 0.000 2.333 38 L HA 0.566 nan 4.340 nan 0.000 0.269 38 L C -1.332 175.501 176.870 -0.063 0.000 1.010 38 L CA -3.474 51.177 54.840 -0.314 0.000 0.818 38 L CB 0.901 42.440 42.059 -0.867 0.000 1.306 38 L HN 0.056 8.189 8.230 -0.162 0.000 0.430 39 P HA 0.043 nan 4.420 nan 0.000 0.271 39 P C -0.728 176.716 177.300 0.240 0.000 1.233 39 P CA 0.084 63.249 63.100 0.109 0.000 0.789 39 P CB 0.505 32.239 31.700 0.057 0.000 0.951 40 G N -2.022 106.928 108.800 0.250 0.000 2.663 40 G HA2 -0.294 nan 3.960 nan 0.000 0.686 40 G HA3 -0.294 nan 3.960 nan 0.000 0.686 40 G C -1.369 173.702 174.900 0.285 0.000 1.246 40 G CA -0.799 44.465 45.100 0.272 0.000 0.795 40 G HN -0.128 8.275 8.290 0.188 0.000 0.627 41 R N -0.204 120.367 120.500 0.117 0.000 2.582 41 R HA 0.302 nan 4.340 nan 0.000 0.271 41 R C -1.027 175.230 176.300 -0.072 0.000 1.078 41 R CA -0.423 55.656 56.100 -0.035 0.000 1.127 41 R CB 0.875 31.120 30.300 -0.092 0.000 1.038 41 R HN 0.300 8.628 8.270 0.097 0.000 0.500 42 W N -3.700 117.410 121.300 -0.316 0.000 2.992 42 W HA 0.546 nan 4.660 nan 0.000 0.342 42 W C -2.145 174.209 176.519 -0.275 0.000 1.176 42 W CA -2.547 54.477 57.345 -0.534 0.000 1.118 42 W CB 1.594 30.428 29.460 -1.045 0.000 1.457 42 W HN -0.407 7.346 8.180 -0.710 0.000 0.573 43 K N -0.892 119.603 120.400 0.159 0.000 2.324 43 K HA 0.485 nan 4.320 nan 0.000 0.253 43 K C -3.034 173.737 176.600 0.285 0.000 0.932 43 K CA -2.942 53.401 56.287 0.092 0.000 0.799 43 K CB 0.863 33.379 32.500 0.027 0.000 1.154 43 K HN 0.005 8.346 8.250 0.152 0.000 0.425 44 P HA 0.541 nan 4.420 nan 0.000 0.272 44 P C -1.498 175.880 177.300 0.130 0.000 1.223 44 P CA -0.238 63.022 63.100 0.267 0.000 0.784 44 P CB 0.173 31.997 31.700 0.207 0.000 0.923 45 K N 0.753 121.212 120.400 0.099 0.000 2.555 45 K HA 0.304 nan 4.320 nan 0.000 0.279 45 K C -2.434 174.205 176.600 0.065 0.000 0.986 45 K CA -0.124 56.204 56.287 0.068 0.000 0.880 45 K CB 4.435 36.975 32.500 0.067 0.000 1.474 45 K HN 0.318 8.627 8.250 0.098 0.000 0.433 46 M N 0.420 120.061 119.600 0.068 0.000 2.326 46 M HA 0.758 nan 4.480 nan 0.000 0.306 46 M C -1.418 174.992 176.300 0.183 0.000 1.054 46 M CA -1.332 54.031 55.300 0.103 0.000 0.922 46 M CB 3.028 35.647 32.600 0.030 0.000 1.632 46 M HN -0.011 8.315 8.290 0.061 0.000 0.436 47 I N -0.918 119.793 120.570 0.235 0.000 2.828 47 I HA 0.645 nan 4.170 nan 0.000 0.302 47 I C -2.640 173.578 176.117 0.167 0.000 1.101 47 I CA -2.370 59.056 61.300 0.210 0.000 1.031 47 I CB 4.034 42.087 38.000 0.088 0.000 1.231 47 I HN 0.752 9.089 8.210 0.211 0.000 0.427 48 G N 0.518 109.273 108.800 -0.074 0.000 2.569 48 G HA2 0.781 nan 3.960 nan 0.000 0.300 48 G HA3 0.781 nan 3.960 nan 0.000 0.300 48 G C -1.454 173.248 174.900 -0.329 0.000 1.269 48 G CA -1.123 43.638 45.100 -0.566 0.000 0.959 48 G HN 0.265 8.551 8.290 -0.006 0.000 0.478 49 G N -1.993 106.612 108.800 -0.325 0.000 2.731 49 G HA2 0.376 nan 3.960 nan 0.000 0.309 49 G HA3 0.376 nan 3.960 nan 0.000 0.309 49 G C -1.132 173.658 174.900 -0.184 0.000 1.273 49 G CA -0.517 44.469 45.100 -0.189 0.000 0.798 49 G HN -0.030 8.018 8.290 -0.403 0.000 0.509 50 I N 0.059 120.558 120.570 -0.118 0.000 2.872 50 I HA -0.159 nan 4.170 nan 0.000 0.291 50 I C 1.307 177.366 176.117 -0.097 0.000 1.216 50 I CA 1.302 62.544 61.300 -0.096 0.000 1.424 50 I CB -0.433 37.528 38.000 -0.065 0.000 1.351 50 I HN 0.327 8.479 8.210 -0.097 0.000 0.592 51 G N 6.408 115.159 108.800 -0.082 0.000 2.320 51 G HA2 -0.268 nan 3.960 nan 0.000 0.242 51 G HA3 -0.268 nan 3.960 nan 0.000 0.242 51 G C -0.987 173.868 174.900 -0.075 0.000 1.033 51 G CA -0.497 44.566 45.100 -0.062 0.000 0.620 51 G HN 0.586 8.831 8.290 -0.075 0.000 0.517 52 G N -0.538 108.169 108.800 -0.156 0.000 2.293 52 G HA2 -0.100 nan 3.960 nan 0.000 0.282 52 G HA3 -0.100 nan 3.960 nan 0.000 0.282 52 G C -2.608 172.101 174.900 -0.318 0.000 1.299 52 G CA -0.520 44.470 45.100 -0.183 0.000 1.018 52 G HN -0.467 7.628 8.290 -0.202 0.074 0.478 53 F N 0.388 120.338 119.950 0.001 0.000 2.425 53 F HA 0.796 nan 4.527 nan 0.000 0.331 53 F C 0.187 175.987 175.800 0.001 0.000 1.085 53 F CA -1.151 56.850 58.000 0.002 0.000 1.028 53 F CB 2.188 41.191 39.000 0.004 0.000 1.177 53 F HN -0.164 8.282 8.300 0.244 0.000 0.487 54 I N -3.409 117.276 120.570 0.191 0.000 2.828 54 I HA 0.504 nan 4.170 nan 0.000 0.302 54 I C -2.334 173.845 176.117 0.103 0.000 1.101 54 I CA -1.812 59.552 61.300 0.107 0.000 1.031 54 I CB 3.972 42.001 38.000 0.048 0.000 1.231 54 I HN 0.769 9.103 8.210 0.207 0.000 0.427 55 K N 4.866 125.305 120.400 0.065 0.000 2.234 55 K HA 0.483 nan 4.320 nan 0.000 0.282 55 K C -1.302 175.310 176.600 0.021 0.000 1.039 55 K CA -0.640 55.676 56.287 0.049 0.000 0.928 55 K CB 0.436 32.960 32.500 0.040 0.000 1.039 55 K HN -0.175 8.106 8.250 0.053 0.000 0.470 56 V N 0.717 120.642 119.914 0.018 0.000 3.130 56 V HA 0.747 nan 4.120 nan 0.000 0.310 56 V C -1.948 174.115 176.094 -0.053 0.000 1.158 56 V CA -2.865 59.421 62.300 -0.023 0.000 1.029 56 V CB 4.324 36.150 31.823 0.006 0.000 1.057 56 V HN 0.905 9.118 8.190 0.040 0.000 0.436 57 R N -1.178 119.226 120.500 -0.159 0.000 2.294 57 R HA 0.463 nan 4.340 nan 0.000 0.319 57 R C -1.416 174.842 176.300 -0.071 0.000 0.984 57 R CA -1.371 54.563 56.100 -0.277 0.000 0.861 57 R CB 1.601 31.377 30.300 -0.873 0.000 1.104 57 R HN 0.728 8.798 8.270 -0.151 0.109 0.451 58 Q N 5.421 125.231 119.800 0.016 0.000 2.322 58 Q HA 0.365 nan 4.340 nan 0.000 0.256 58 Q C -1.329 174.667 176.000 -0.007 0.000 0.960 58 Q CA -0.741 55.094 55.803 0.053 0.000 0.934 58 Q CB 1.915 30.694 28.738 0.068 0.000 1.200 58 Q HN 0.768 8.992 8.270 0.109 0.112 0.435 59 Y N 7.988 128.342 120.300 0.091 0.000 2.335 59 Y HA 0.204 nan 4.550 nan 0.000 0.338 59 Y C -1.611 174.330 175.900 0.067 0.000 0.977 59 Y CA -0.893 57.267 58.100 0.099 0.000 1.114 59 Y CB 2.187 40.689 38.460 0.070 0.000 1.182 59 Y HN 1.033 9.514 8.280 0.334 0.000 0.463 60 D N 3.351 123.874 120.400 0.206 0.000 2.268 60 D HA 0.122 nan 4.640 nan 0.000 0.249 60 D C -0.453 175.919 176.300 0.120 0.000 1.008 60 D CA -0.368 53.710 54.000 0.130 0.000 0.939 60 D CB 1.277 42.127 40.800 0.084 0.000 1.170 60 D HN 0.198 8.691 8.370 0.205 0.000 0.468 61 Q N -2.658 117.192 119.800 0.083 0.000 2.434 61 Q HA -0.332 nan 4.340 nan 0.000 0.299 61 Q C -0.559 175.479 176.000 0.063 0.000 1.286 61 Q CA 0.855 56.696 55.803 0.064 0.000 0.872 61 Q CB -1.876 26.896 28.738 0.056 0.000 1.193 61 Q HN 0.489 8.803 8.270 0.074 0.000 0.466 62 I N -0.271 120.337 120.570 0.063 0.000 2.428 62 I HA 0.087 nan 4.170 nan 0.000 0.289 62 I C -0.775 175.355 176.117 0.022 0.000 1.019 62 I CA -2.821 58.501 61.300 0.037 0.000 1.351 62 I CB 0.657 38.669 38.000 0.020 0.000 1.412 62 I HN 0.165 8.410 8.210 0.071 0.007 0.513 63 L N 7.991 129.221 121.223 0.011 0.000 2.319 63 L HA 0.488 nan 4.340 nan 0.000 0.280 63 L C -2.042 174.829 176.870 0.002 0.000 1.099 63 L CA -0.038 54.807 54.840 0.009 0.000 0.828 63 L CB 0.674 42.737 42.059 0.007 0.000 1.150 63 L HN 0.331 8.567 8.230 0.010 0.000 0.442 64 I N 6.424 126.999 120.570 0.008 0.000 2.722 64 I HA 0.501 nan 4.170 nan 0.000 0.295 64 I C -2.859 173.269 176.117 0.018 0.000 1.161 64 I CA -1.319 59.984 61.300 0.006 0.000 1.032 64 I CB 4.044 42.046 38.000 0.003 0.000 1.244 64 I HN 0.695 8.914 8.210 0.015 0.000 0.421 65 E N 7.618 127.829 120.200 0.018 0.000 2.133 65 E HA 0.568 nan 4.350 nan 0.000 0.274 65 E C -1.449 175.177 176.600 0.043 0.000 0.930 65 E CA -1.385 55.035 56.400 0.033 0.000 0.770 65 E CB 2.613 32.324 29.700 0.019 0.000 1.104 65 E HN 0.145 8.510 8.360 0.009 0.000 0.403 66 I N 3.978 124.592 120.570 0.073 0.000 2.390 66 I HA 0.196 nan 4.170 nan 0.000 0.283 66 I C -0.361 175.832 176.117 0.126 0.000 1.016 66 I CA -0.752 60.588 61.300 0.067 0.000 1.151 66 I CB 1.216 39.238 38.000 0.037 0.000 1.293 66 I HN 0.715 8.986 8.210 0.102 0.000 0.458 67 C N 8.713 128.072 119.300 0.098 0.000 4.235 67 C HA -0.357 nan 4.460 nan 0.000 0.301 67 C C 1.373 176.478 174.990 0.192 0.000 1.409 67 C CA 1.246 60.342 59.018 0.129 0.000 2.024 67 C CB -3.038 24.775 27.740 0.121 0.000 1.286 67 C HN 0.733 9.000 8.230 0.061 0.000 0.746 68 G N -1.921 106.936 108.800 0.094 0.000 2.245 68 G HA2 -0.478 nan 3.960 nan 0.000 0.264 68 G HA3 -0.478 nan 3.960 nan 0.000 0.264 68 G C -0.583 174.277 174.900 -0.068 0.000 0.985 68 G CA 0.614 45.710 45.100 -0.007 0.000 0.625 68 G HN 0.368 8.697 8.290 0.073 0.004 0.536 69 H N 2.647 121.718 119.070 0.001 0.000 2.646 69 H HA 0.027 nan 4.556 nan 0.000 0.325 69 H C -0.609 174.719 175.328 0.001 0.000 1.075 69 H CA 0.287 56.336 56.048 0.002 0.000 1.421 69 H CB 0.477 30.241 29.762 0.002 0.000 1.461 69 H HN 0.198 8.509 8.280 0.377 0.196 0.525 70 K N 5.068 125.514 120.400 0.078 0.000 2.185 70 K HA 0.367 nan 4.320 nan 0.000 0.271 70 K C -1.262 175.374 176.600 0.060 0.000 1.013 70 K CA 0.114 56.432 56.287 0.051 0.000 0.943 70 K CB 0.990 33.502 32.500 0.021 0.000 0.998 70 K HN 0.458 8.732 8.250 0.039 0.000 0.468 71 A N 3.047 125.893 122.820 0.044 0.000 2.515 71 A HA 0.666 nan 4.320 nan 0.000 0.298 71 A C -2.280 175.321 177.584 0.028 0.000 1.059 71 A CA -0.931 51.128 52.037 0.037 0.000 0.698 71 A CB 3.735 22.755 19.000 0.034 0.000 1.289 71 A HN 0.754 8.926 8.150 0.036 0.000 0.404 72 I N 0.921 121.508 120.570 0.027 0.000 2.503 72 I HA 0.541 nan 4.170 nan 0.000 0.282 72 I C -0.644 175.491 176.117 0.031 0.000 1.059 72 I CA -0.648 60.669 61.300 0.028 0.000 1.081 72 I CB 1.508 39.524 38.000 0.026 0.000 1.210 72 I HN 0.318 8.867 8.210 0.028 -0.322 0.450 73 G N 5.358 114.179 108.800 0.035 0.000 2.706 73 G HA2 0.212 nan 3.960 nan 0.000 0.307 73 G HA3 0.212 nan 3.960 nan 0.000 0.307 73 G C -2.668 172.264 174.900 0.053 0.000 1.307 73 G CA -0.039 45.085 45.100 0.040 0.000 0.790 73 G HN 0.194 8.505 8.290 0.035 0.000 0.503 74 T N 1.257 115.844 114.554 0.056 0.000 2.901 74 T HA 0.264 nan 4.350 nan 0.000 0.301 74 T C -0.588 174.155 174.700 0.072 0.000 1.012 74 T CA 1.398 63.543 62.100 0.075 0.000 1.135 74 T CB 0.276 69.183 68.868 0.065 0.000 0.936 74 T HN -0.141 8.127 8.240 0.047 0.000 0.539 75 V N 7.463 127.438 119.914 0.101 0.000 2.577 75 V HA 0.449 nan 4.120 nan 0.000 0.303 75 V C -1.697 174.474 176.094 0.128 0.000 1.042 75 V CA -0.543 61.806 62.300 0.081 0.000 0.872 75 V CB 3.435 35.285 31.823 0.046 0.000 0.998 75 V HN 0.902 9.179 8.190 0.146 0.000 0.423 76 L N 6.646 127.919 121.223 0.084 0.000 2.307 76 L HA 0.747 nan 4.340 nan 0.000 0.282 76 L C -1.492 175.411 176.870 0.055 0.000 1.051 76 L CA -0.767 54.121 54.840 0.080 0.000 0.804 76 L CB 1.268 43.356 42.059 0.048 0.000 1.197 76 L HN 0.811 9.074 8.230 0.055 0.000 0.431 77 V N 2.309 122.253 119.914 0.050 0.000 2.495 77 V HA 0.784 nan 4.120 nan 0.000 0.298 77 V C -1.077 174.987 176.094 -0.050 0.000 1.031 77 V CA -1.531 60.767 62.300 -0.005 0.000 0.871 77 V CB 2.186 34.012 31.823 0.005 0.000 0.988 77 V HN 0.756 8.871 8.190 0.058 0.110 0.432 78 G N 4.070 112.843 108.800 -0.045 0.000 2.427 78 G HA2 0.442 nan 3.960 nan 0.000 0.306 78 G HA3 0.442 nan 3.960 nan 0.000 0.306 78 G C -3.471 171.410 174.900 -0.033 0.000 1.280 78 G CA 0.875 45.945 45.100 -0.049 0.000 0.837 78 G HN 0.887 9.155 8.290 -0.036 0.000 0.482 79 P HA 0.125 nan 4.420 nan 0.000 0.220 79 P C -1.454 175.839 177.300 -0.013 0.000 1.806 79 P CA -0.795 62.295 63.100 -0.017 0.000 0.976 79 P CB -1.582 30.112 31.700 -0.011 0.000 1.952 80 T N 2.378 116.923 114.554 -0.015 0.000 2.897 80 T HA 0.269 nan 4.350 nan 0.000 0.294 80 T C -0.585 174.107 174.700 -0.015 0.000 1.004 80 T CA -2.820 59.272 62.100 -0.014 0.000 1.106 80 T CB 0.718 69.577 68.868 -0.015 0.000 0.949 80 T HN -0.405 7.760 8.240 -0.019 0.063 0.520 81 P HA -0.069 nan 4.420 nan 0.000 0.218 81 P C -1.828 175.464 177.300 -0.014 0.000 1.148 81 P CA 1.048 64.140 63.100 -0.014 0.000 0.822 81 P CB 0.265 31.957 31.700 -0.014 0.000 0.784 82 V N -3.911 115.994 119.914 -0.015 0.000 3.147 82 V HA 0.145 nan 4.120 nan 0.000 0.306 82 V C -2.568 173.517 176.094 -0.015 0.000 1.209 82 V CA -2.362 59.930 62.300 -0.014 0.000 1.023 82 V CB 3.648 35.462 31.823 -0.014 0.000 1.059 82 V HN -0.712 7.444 8.190 -0.016 0.024 0.435 83 N N 2.610 121.301 118.700 -0.015 0.000 2.475 83 N HA 0.297 nan 4.740 nan 0.000 0.267 83 N C -0.991 174.511 175.510 -0.013 0.000 1.169 83 N CA 0.842 53.883 53.050 -0.015 0.000 0.947 83 N CB 0.477 38.955 38.487 -0.016 0.000 1.061 83 N HN 0.293 8.665 8.380 -0.014 0.000 0.466 84 I N 4.628 125.190 120.570 -0.013 0.000 2.465 84 I HA 0.527 nan 4.170 nan 0.000 0.291 84 I C -1.235 174.877 176.117 -0.009 0.000 1.014 84 I CA -0.730 60.562 61.300 -0.012 0.000 1.093 84 I CB 3.134 41.127 38.000 -0.013 0.000 1.267 84 I HN 0.870 9.073 8.210 -0.012 0.000 0.431 85 I N 7.375 127.939 120.570 -0.009 0.000 2.307 85 I HA 0.398 nan 4.170 nan 0.000 0.289 85 I C -0.697 175.415 176.117 -0.008 0.000 1.021 85 I CA -2.735 58.561 61.300 -0.007 0.000 1.224 85 I CB -0.862 37.133 38.000 -0.008 0.000 1.376 85 I HN 0.820 9.023 8.210 -0.012 0.000 0.470 86 G N 4.847 113.644 108.800 -0.004 0.000 2.537 86 G HA2 0.499 nan 3.960 nan 0.000 0.297 86 G HA3 0.499 nan 3.960 nan 0.000 0.297 86 G C 0.524 175.423 174.900 -0.003 0.000 1.310 86 G CA -1.572 43.525 45.100 -0.004 0.000 1.027 86 G HN 0.115 8.406 8.290 0.000 0.000 0.505 87 R N -0.055 120.444 120.500 -0.002 0.000 2.159 87 R HA -0.480 nan 4.340 nan 0.000 0.237 87 R C 2.475 178.777 176.300 0.003 0.000 1.131 87 R CA 4.028 60.128 56.100 -0.001 0.000 0.982 87 R CB -0.216 30.084 30.300 0.000 0.000 0.868 87 R HN 0.518 8.787 8.270 -0.002 0.000 0.453 88 N N -0.483 118.222 118.700 0.008 0.000 2.223 88 N HA -0.253 nan 4.740 nan 0.000 0.185 88 N C 1.467 176.984 175.510 0.012 0.000 1.016 88 N CA 3.000 56.058 53.050 0.012 0.000 0.863 88 N CB -0.677 37.821 38.487 0.018 0.000 0.983 88 N HN -0.439 7.920 8.380 0.008 0.026 0.429 89 L N -1.929 119.299 121.223 0.009 0.000 2.408 89 L HA 0.012 nan 4.340 nan 0.000 0.215 89 L C 1.562 178.431 176.870 -0.001 0.000 1.081 89 L CA 1.076 55.921 54.840 0.008 0.000 0.840 89 L CB 0.157 42.222 42.059 0.010 0.000 1.002 89 L HN -0.700 7.527 8.230 0.007 0.007 0.468 90 L N -0.630 120.589 121.223 -0.007 0.000 2.083 90 L HA -0.471 nan 4.340 nan 0.000 0.209 90 L C 1.974 178.833 176.870 -0.018 0.000 1.083 90 L CA 3.818 58.646 54.840 -0.019 0.000 0.752 90 L CB -0.635 41.412 42.059 -0.019 0.000 0.899 90 L HN -0.047 8.180 8.230 -0.005 0.000 0.433 91 T N -3.130 111.419 114.554 -0.008 0.000 2.821 91 T HA -0.311 nan 4.350 nan 0.000 0.267 91 T C 2.620 177.319 174.700 -0.002 0.000 1.046 91 T CA 3.695 65.792 62.100 -0.005 0.000 1.139 91 T CB -0.683 68.186 68.868 0.001 0.000 0.871 91 T HN -0.158 8.078 8.240 -0.004 0.002 0.454 92 Q N 1.985 121.788 119.800 0.004 0.000 2.124 92 Q HA -0.197 nan 4.340 nan 0.000 0.202 92 Q C 1.819 177.829 176.000 0.016 0.000 0.977 92 Q CA 2.528 58.339 55.803 0.014 0.000 0.850 92 Q CB -0.357 28.394 28.738 0.021 0.000 0.901 92 Q HN -0.327 7.828 8.270 0.004 0.117 0.429 93 I N -8.853 111.716 120.570 -0.003 0.000 3.735 93 I HA 0.199 nan 4.170 nan 0.000 0.310 93 I C 0.163 176.242 176.117 -0.063 0.000 1.270 93 I CA -0.452 60.833 61.300 -0.025 0.000 1.207 93 I CB -0.406 37.540 38.000 -0.091 0.000 1.013 93 I HN -0.517 7.686 8.210 -0.011 0.000 0.452 94 G N -0.217 108.563 108.800 -0.034 0.000 2.198 94 G HA2 -0.477 nan 3.960 nan 0.000 0.257 94 G HA3 -0.477 nan 3.960 nan 0.000 0.257 94 G C -1.330 173.539 174.900 -0.052 0.000 1.042 94 G CA 0.201 45.282 45.100 -0.033 0.000 0.791 94 G HN -0.360 7.712 8.290 -0.018 0.207 0.502 95 C N -1.451 117.815 119.300 -0.057 0.000 2.527 95 C HA 0.309 nan 4.460 nan 0.000 0.396 95 C C -0.374 174.598 174.990 -0.031 0.000 1.289 95 C CA 0.239 59.223 59.018 -0.056 0.000 2.047 95 C CB -0.318 27.386 27.740 -0.060 0.000 2.568 95 C HN -0.362 7.837 8.230 -0.051 0.000 0.573 96 T N 5.340 119.879 114.554 -0.024 0.000 2.906 96 T HA 0.230 nan 4.350 nan 0.000 0.295 96 T C -1.413 173.288 174.700 0.002 0.000 1.075 96 T CA -0.884 61.209 62.100 -0.012 0.000 1.005 96 T CB 1.636 70.495 68.868 -0.015 0.000 1.136 96 T HN 0.120 8.343 8.240 -0.028 0.000 0.498 97 L N 0.651 121.886 121.223 0.021 0.000 2.334 97 L HA 0.250 nan 4.340 nan 0.000 0.277 97 L C -0.511 176.402 176.870 0.072 0.000 1.075 97 L CA -0.366 54.510 54.840 0.060 0.000 0.804 97 L CB 0.763 42.882 42.059 0.100 0.000 1.174 97 L HN 0.100 8.340 8.230 0.017 0.000 0.438 98 N N 1.917 120.686 118.700 0.114 0.000 2.264 98 N HA 0.334 nan 4.740 nan 0.000 0.288 98 N C -1.767 173.860 175.510 0.195 0.000 1.094 98 N CA -0.244 52.840 53.050 0.058 0.000 0.817 98 N CB 2.544 41.039 38.487 0.013 0.000 1.604 98 N HN 0.200 8.660 8.380 0.133 0.000 0.473 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 8.098 8.300 -0.337 0.000 0.574