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 2qi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.872 120.685 119.800 0.021 0.000 2.271 2 Q HA 0.679 5.019 4.340 0.001 0.000 0.258 2 Q C -1.085 174.934 176.000 0.031 0.000 0.936 2 Q CA -0.594 55.223 55.803 0.023 0.000 0.909 2 Q CB 0.907 29.665 28.738 0.033 0.000 1.253 2 Q HN 0.399 nan 8.270 nan 0.000 0.440 3 I N 4.024 124.608 120.570 0.024 0.000 2.410 3 I HA 0.270 4.440 4.170 0.001 0.000 0.286 3 I C 0.235 176.369 176.117 0.029 0.000 1.009 3 I CA -0.765 60.552 61.300 0.029 0.000 1.111 3 I CB 1.909 39.914 38.000 0.009 0.000 1.262 3 I HN 0.738 nan 8.210 nan 0.000 0.443 4 T N 3.484 118.080 114.554 0.070 0.000 2.824 4 T HA 0.520 4.871 4.350 0.001 0.000 0.277 4 T C 0.410 175.108 174.700 -0.002 0.000 0.975 4 T CA -0.561 61.578 62.100 0.064 0.000 0.966 4 T CB 1.372 70.418 68.868 0.297 0.000 1.054 4 T HN 0.490 nan 8.240 nan 0.000 0.533 5 L N -0.283 120.832 121.223 -0.182 0.000 3.168 5 L HA 0.282 4.622 4.340 0.001 0.000 0.277 5 L C 1.429 178.163 176.870 -0.228 0.000 1.245 5 L CA -0.566 54.148 54.840 -0.209 0.000 1.035 5 L CB 0.037 41.932 42.059 -0.274 0.000 1.399 5 L HN 0.712 nan 8.230 nan 0.000 0.580 6 W N 1.935 123.229 121.300 -0.009 0.000 2.519 6 W HA -0.009 4.652 4.660 0.002 0.000 0.266 6 W C 1.196 177.710 176.519 -0.009 0.000 1.253 6 W CA 0.594 57.934 57.345 -0.009 0.000 1.274 6 W CB -0.052 29.404 29.460 -0.006 0.000 1.114 6 W HN 0.114 nan 8.180 nan 0.000 0.596 7 K N 0.786 121.289 120.400 0.172 0.000 2.340 7 K HA 0.530 4.851 4.320 0.001 0.000 0.244 7 K C 0.003 176.626 176.600 0.040 0.000 0.973 7 K CA -0.929 55.414 56.287 0.093 0.000 0.828 7 K CB 0.643 33.197 32.500 0.089 0.000 1.226 7 K HN -0.055 nan 8.250 nan 0.000 0.437 8 R N 2.224 122.737 120.500 0.022 0.000 2.538 8 R HA 0.077 4.418 4.340 0.001 0.000 0.282 8 R C -1.813 174.490 176.300 0.005 0.000 1.009 8 R CA -1.107 54.994 56.100 0.003 0.000 1.063 8 R CB 0.396 30.696 30.300 0.000 0.000 0.945 8 R HN 0.516 nan 8.270 nan 0.000 0.414 9 P HA 0.031 nan 4.420 nan 0.000 0.235 9 P C -0.704 176.594 177.300 -0.004 0.000 1.765 9 P CA 0.218 63.316 63.100 -0.004 0.000 1.034 9 P CB 0.040 31.730 31.700 -0.016 0.000 1.984 10 L N 2.350 123.574 121.223 0.001 0.000 2.326 10 L HA 0.426 4.767 4.340 0.001 0.000 0.278 10 L C 0.886 177.758 176.870 0.004 0.000 1.092 10 L CA -0.668 54.172 54.840 0.000 0.000 0.810 10 L CB 1.351 43.411 42.059 0.002 0.000 1.153 10 L HN 0.099 nan 8.230 nan 0.000 0.439 11 V N -0.862 119.053 119.914 0.002 0.000 3.078 11 V HA 0.575 4.696 4.120 0.001 0.000 0.311 11 V C -0.106 175.991 176.094 0.006 0.000 1.138 11 V CA -0.677 61.626 62.300 0.006 0.000 1.007 11 V CB 1.855 33.682 31.823 0.007 0.000 1.045 11 V HN 0.633 nan 8.190 nan 0.000 0.432 12 T N 4.811 119.371 114.554 0.010 0.000 2.832 12 T HA 0.616 4.967 4.350 0.001 0.000 0.296 12 T C 0.076 174.782 174.700 0.010 0.000 0.968 12 T CA 0.165 62.270 62.100 0.007 0.000 1.107 12 T CB 0.345 69.218 68.868 0.008 0.000 0.916 12 T HN 0.938 nan 8.240 nan 0.000 0.517 13 I N 0.412 120.984 120.570 0.004 0.000 2.797 13 I HA 0.760 4.931 4.170 0.001 0.000 0.307 13 I C -0.389 175.727 176.117 -0.001 0.000 1.033 13 I CA -1.441 59.861 61.300 0.004 0.000 1.071 13 I CB 2.130 40.130 38.000 -0.001 0.000 1.255 13 I HN 0.388 nan 8.210 nan 0.000 0.445 14 R N 4.891 125.391 120.500 0.000 0.000 2.393 14 R HA 0.722 5.062 4.340 0.001 0.000 0.315 14 R C -1.710 174.584 176.300 -0.010 0.000 0.952 14 R CA -0.654 55.443 56.100 -0.006 0.000 0.842 14 R CB 1.721 32.019 30.300 -0.002 0.000 1.163 14 R HN 0.890 nan 8.270 nan 0.000 0.450 15 I N 3.340 123.898 120.570 -0.020 0.000 2.548 15 I HA 0.326 4.497 4.170 0.001 0.000 0.287 15 I C 0.347 176.442 176.117 -0.037 0.000 1.103 15 I CA 0.076 61.358 61.300 -0.030 0.000 1.049 15 I CB 1.809 39.784 38.000 -0.041 0.000 1.232 15 I HN 0.895 nan 8.210 nan 0.000 0.429 16 G N 4.699 113.479 108.800 -0.034 0.000 2.283 16 G HA2 -0.176 3.785 3.960 0.001 0.000 0.280 16 G HA3 -0.176 3.785 3.960 0.001 0.000 0.280 16 G C 1.030 175.916 174.900 -0.024 0.000 1.029 16 G CA 0.437 45.517 45.100 -0.033 0.000 0.840 16 G HN 2.039 nan 8.290 nan 0.000 0.505 17 G N -2.242 106.547 108.800 -0.018 0.000 2.155 17 G HA2 -0.200 3.761 3.960 0.001 0.000 0.257 17 G HA3 -0.200 3.761 3.960 0.001 0.000 0.257 17 G C 0.223 175.113 174.900 -0.015 0.000 0.983 17 G CA 1.126 46.217 45.100 -0.014 0.000 0.676 17 G HN 1.231 nan 8.290 nan 0.000 0.528 18 Q N -0.320 119.468 119.800 -0.020 0.000 2.282 18 Q HA 0.678 5.018 4.340 0.001 0.000 0.260 18 Q C 0.326 176.315 176.000 -0.018 0.000 0.964 18 Q CA -0.565 55.226 55.803 -0.021 0.000 0.880 18 Q CB 1.883 30.604 28.738 -0.028 0.000 1.286 18 Q HN 0.405 nan 8.270 nan 0.000 0.445 19 L N 1.968 123.183 121.223 -0.014 0.000 2.289 19 L HA 0.511 4.852 4.340 0.001 0.000 0.285 19 L C 0.119 176.981 176.870 -0.013 0.000 1.049 19 L CA -0.343 54.490 54.840 -0.011 0.000 0.804 19 L CB 0.818 42.873 42.059 -0.007 0.000 1.195 19 L HN 0.353 nan 8.230 nan 0.000 0.428 20 K N 2.069 122.461 120.400 -0.013 0.000 2.482 20 K HA 0.460 4.781 4.320 0.001 0.000 0.257 20 K C -1.208 175.387 176.600 -0.010 0.000 0.969 20 K CA -0.981 55.298 56.287 -0.014 0.000 0.842 20 K CB 2.401 34.889 32.500 -0.021 0.000 1.359 20 K HN 0.328 nan 8.250 nan 0.000 0.441 21 E N 0.982 121.176 120.200 -0.009 0.000 2.216 21 E HA 0.557 4.908 4.350 0.001 0.000 0.279 21 E C -0.991 175.603 176.600 -0.009 0.000 0.997 21 E CA -0.508 55.888 56.400 -0.007 0.000 0.817 21 E CB 1.871 31.568 29.700 -0.005 0.000 1.096 21 E HN 0.651 nan 8.360 nan 0.000 0.393 22 A N 2.546 125.361 122.820 -0.008 0.000 2.539 22 A HA 0.567 4.887 4.320 0.001 0.000 0.296 22 A C -1.410 176.168 177.584 -0.010 0.000 1.073 22 A CA -0.739 51.292 52.037 -0.011 0.000 0.700 22 A CB 1.249 20.242 19.000 -0.011 0.000 1.296 22 A HN 0.434 nan 8.150 nan 0.000 0.405 23 L N 1.664 122.879 121.223 -0.013 0.000 2.275 23 L HA 0.534 4.875 4.340 0.001 0.000 0.288 23 L C -0.703 176.156 176.870 -0.017 0.000 1.046 23 L CA -0.255 54.576 54.840 -0.015 0.000 0.805 23 L CB 0.684 42.732 42.059 -0.017 0.000 1.193 23 L HN 0.590 nan 8.230 nan 0.000 0.426 24 L N 5.132 126.344 121.223 -0.018 0.000 2.456 24 L HA 0.240 4.580 4.340 0.001 0.000 0.277 24 L C -0.348 176.507 176.870 -0.025 0.000 1.124 24 L CA 0.104 54.931 54.840 -0.022 0.000 0.880 24 L CB 0.140 42.184 42.059 -0.024 0.000 1.192 24 L HN 0.600 nan 8.230 nan 0.000 0.463 25 D N 2.028 122.413 120.400 -0.025 0.000 2.408 25 D HA 0.093 4.734 4.640 0.001 0.000 0.261 25 D C 1.182 177.466 176.300 -0.026 0.000 1.190 25 D CA -0.366 53.617 54.000 -0.028 0.000 0.910 25 D CB 1.285 42.069 40.800 -0.027 0.000 1.097 25 D HN 0.581 nan 8.370 nan 0.000 0.522 26 T N -0.552 113.985 114.554 -0.028 0.000 2.962 26 T HA -0.005 4.346 4.350 0.001 0.000 0.270 26 T C 1.774 176.459 174.700 -0.024 0.000 1.088 26 T CA 0.805 62.890 62.100 -0.024 0.000 1.127 26 T CB 0.011 68.865 68.868 -0.023 0.000 0.883 26 T HN 0.278 nan 8.240 nan 0.000 0.493 27 G N 0.769 109.550 108.800 -0.030 0.000 2.848 27 G HA2 0.461 4.421 3.960 0.001 0.000 0.208 27 G HA3 0.461 4.421 3.960 0.001 0.000 0.208 27 G C 0.444 175.325 174.900 -0.031 0.000 1.152 27 G CA 0.051 45.132 45.100 -0.032 0.000 0.789 27 G HN 0.836 nan 8.290 nan 0.000 0.531 28 A N 0.373 123.176 122.820 -0.028 0.000 2.271 28 A HA 0.537 4.858 4.320 0.001 0.000 0.317 28 A C 0.650 178.222 177.584 -0.020 0.000 1.245 28 A CA -0.495 51.525 52.037 -0.028 0.000 0.857 28 A CB 0.903 19.887 19.000 -0.028 0.000 1.175 28 A HN 0.036 nan 8.150 nan 0.000 0.512 29 D N 0.910 121.299 120.400 -0.019 0.000 2.144 29 D HA -0.043 4.597 4.640 0.001 0.000 0.200 29 D C -0.107 176.190 176.300 -0.004 0.000 0.978 29 D CA 1.622 55.616 54.000 -0.009 0.000 0.833 29 D CB 0.218 41.014 40.800 -0.006 0.000 0.961 29 D HN 0.587 nan 8.370 nan 0.000 0.470 30 D N -0.783 119.614 120.400 -0.006 0.000 2.350 30 D HA 0.261 4.901 4.640 0.001 0.000 0.238 30 D C -0.414 175.886 176.300 -0.001 0.000 0.989 30 D CA -0.345 53.657 54.000 0.002 0.000 0.921 30 D CB 1.595 42.399 40.800 0.006 0.000 1.297 30 D HN -0.279 nan 8.370 nan 0.000 0.490 31 T N 0.628 115.187 114.554 0.008 0.000 2.780 31 T HA 0.434 4.785 4.350 0.001 0.000 0.294 31 T C -0.115 174.589 174.700 0.007 0.000 0.949 31 T CA -0.397 61.706 62.100 0.005 0.000 1.074 31 T CB 0.578 69.452 68.868 0.009 0.000 0.910 31 T HN 0.028 nan 8.240 nan 0.000 0.501 32 V N 5.609 125.521 119.914 -0.003 0.000 2.482 32 V HA 0.473 4.594 4.120 0.001 0.000 0.295 32 V C -0.309 175.777 176.094 -0.013 0.000 1.026 32 V CA -0.899 61.398 62.300 -0.005 0.000 0.856 32 V CB 1.423 33.238 31.823 -0.013 0.000 1.001 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 2.936 124.150 121.223 -0.016 0.000 2.331 33 L HA 0.600 4.941 4.340 0.001 0.000 0.275 33 L C 0.577 177.427 176.870 -0.033 0.000 1.022 33 L CA -0.730 54.093 54.840 -0.028 0.000 0.812 33 L CB 1.959 43.993 42.059 -0.041 0.000 1.257 33 L HN 0.610 nan 8.230 nan 0.000 0.435 34 E N 0.704 120.884 120.200 -0.035 0.000 2.425 34 E HA -0.040 4.311 4.350 0.001 0.000 0.258 34 E C -0.338 176.234 176.600 -0.047 0.000 1.151 34 E CA -0.270 56.108 56.400 -0.036 0.000 0.958 34 E CB 0.508 30.189 29.700 -0.031 0.000 0.968 34 E HN 0.382 nan 8.360 nan 0.000 0.451 35 E N 1.954 122.126 120.200 -0.047 0.000 2.652 35 E HA -0.061 4.289 4.350 0.001 0.000 0.255 35 E C -0.679 175.882 176.600 -0.065 0.000 0.952 35 E CA 0.939 57.304 56.400 -0.058 0.000 0.947 35 E CB 0.000 29.671 29.700 -0.049 0.000 0.912 35 E HN 0.444 nan 8.360 nan 0.000 0.489 36 M N 1.758 121.307 119.600 -0.086 0.000 2.732 36 M HA 0.427 4.907 4.480 0.001 0.000 0.272 36 M C -1.447 174.779 176.300 -0.123 0.000 1.203 36 M CA -0.865 54.378 55.300 -0.095 0.000 0.841 36 M CB 1.444 33.981 32.600 -0.104 0.000 1.685 36 M HN 0.190 nan 8.290 nan 0.000 0.492 37 N N 0.888 119.522 118.700 -0.109 0.000 2.455 37 N HA 0.747 5.487 4.740 0.001 0.000 0.280 37 N C -1.616 173.788 175.510 -0.177 0.000 1.055 37 N CA -0.479 52.506 53.050 -0.108 0.000 0.961 37 N CB 1.526 39.983 38.487 -0.050 0.000 1.121 37 N HN 0.434 nan 8.380 nan 0.000 0.476 38 L N 2.563 123.622 121.223 -0.273 0.000 2.388 38 L HA 0.629 4.970 4.340 0.001 0.000 0.264 38 L C -2.202 174.610 176.870 -0.097 0.000 0.998 38 L CA -1.952 52.680 54.840 -0.346 0.000 0.817 38 L CB 2.054 43.589 42.059 -0.873 0.000 1.338 38 L HN 0.368 nan 8.230 nan 0.000 0.414 39 P HA 0.531 nan 4.420 nan 0.000 0.276 39 P C -0.116 177.323 177.300 0.231 0.000 1.244 39 P CA 0.051 63.215 63.100 0.108 0.000 0.801 39 P CB 1.096 32.832 31.700 0.060 0.000 1.006 40 G N -1.346 107.595 108.800 0.236 0.000 2.655 40 G HA2 0.297 4.258 3.960 0.001 0.000 0.680 40 G HA3 0.297 4.258 3.960 0.001 0.000 0.680 40 G C -0.422 174.637 174.900 0.265 0.000 1.302 40 G CA -0.377 44.855 45.100 0.220 0.000 0.872 40 G HN 0.659 nan 8.290 nan 0.000 0.540 41 K N -0.068 120.407 120.400 0.125 0.000 2.382 41 K HA 0.604 4.925 4.320 0.001 0.000 0.275 41 K C 0.551 177.135 176.600 -0.027 0.000 1.009 41 K CA 0.934 57.212 56.287 -0.014 0.000 0.970 41 K CB 0.320 32.776 32.500 -0.073 0.000 0.934 41 K HN 1.819 nan 8.250 nan 0.000 0.479 42 W N -1.791 119.342 121.300 -0.279 0.000 2.992 42 W HA 0.770 5.430 4.660 0.001 0.000 0.342 42 W C -0.377 175.983 176.519 -0.265 0.000 1.176 42 W CA -0.744 56.301 57.345 -0.499 0.000 1.118 42 W CB 0.580 29.410 29.460 -1.050 0.000 1.457 42 W HN 0.800 nan 8.180 nan 0.000 0.573 43 K N 1.545 121.968 120.400 0.039 0.000 2.324 43 K HA 0.655 4.975 4.320 0.001 0.000 0.253 43 K C -3.042 173.708 176.600 0.250 0.000 0.932 43 K CA -1.753 54.529 56.287 -0.007 0.000 0.799 43 K CB 0.915 33.400 32.500 -0.025 0.000 1.154 43 K HN 0.278 nan 8.250 nan 0.000 0.425 44 P HA 0.228 nan 4.420 nan 0.000 0.268 44 P C -0.847 176.538 177.300 0.142 0.000 1.204 44 P CA -0.018 63.244 63.100 0.271 0.000 0.768 44 P CB 0.622 32.435 31.700 0.189 0.000 0.842 45 K N 2.718 123.197 120.400 0.131 0.000 2.532 45 K HA 0.615 4.935 4.320 0.001 0.000 0.265 45 K C -1.305 175.356 176.600 0.102 0.000 0.948 45 K CA -0.751 55.594 56.287 0.098 0.000 0.842 45 K CB 1.562 34.114 32.500 0.087 0.000 1.392 45 K HN 0.341 nan 8.250 nan 0.000 0.436 46 M N 4.648 124.319 119.600 0.118 0.000 2.465 46 M HA 0.514 4.995 4.480 0.001 0.000 0.316 46 M C -0.551 175.878 176.300 0.214 0.000 1.121 46 M CA -0.965 54.438 55.300 0.171 0.000 0.934 46 M CB 1.769 34.486 32.600 0.194 0.000 1.692 46 M HN 0.582 nan 8.290 nan 0.000 0.444 47 I N -1.145 119.527 120.570 0.169 0.000 2.934 47 I HA 1.015 5.186 4.170 0.001 0.000 0.306 47 I C -0.516 175.391 176.117 -0.349 0.000 1.110 47 I CA -0.874 60.433 61.300 0.012 0.000 1.019 47 I CB 2.334 40.316 38.000 -0.030 0.000 1.227 47 I HN 0.668 nan 8.210 nan 0.000 0.434 48 G N 1.475 109.818 108.800 -0.761 0.000 2.416 48 G HA2 0.735 4.696 3.960 0.001 0.000 0.329 48 G HA3 0.735 4.696 3.960 0.001 0.000 0.329 48 G C -0.637 173.929 174.900 -0.556 0.000 1.173 48 G CA -0.517 43.797 45.100 -1.312 0.000 0.929 48 G HN 1.095 nan 8.290 nan 0.000 0.475 49 G N -0.106 108.449 108.800 -0.409 0.000 3.243 49 G HA2 0.423 4.384 3.960 0.001 0.000 0.248 49 G HA3 0.423 4.384 3.960 0.001 0.000 0.248 49 G C 0.765 175.574 174.900 -0.153 0.000 1.267 49 G CA -0.543 44.430 45.100 -0.212 0.000 0.906 49 G HN 0.594 nan 8.290 nan 0.000 0.592 50 I N 0.164 120.678 120.570 -0.093 0.000 2.394 50 I HA 0.025 4.196 4.170 0.001 0.000 0.251 50 I C 2.196 178.288 176.117 -0.042 0.000 1.136 50 I CA 1.537 62.802 61.300 -0.058 0.000 1.425 50 I CB 0.131 38.105 38.000 -0.043 0.000 1.079 50 I HN 0.487 nan 8.210 nan 0.000 0.425 51 G N -0.120 108.653 108.800 -0.045 0.000 3.088 51 G HA2 0.467 4.428 3.960 0.001 0.000 0.217 51 G HA3 0.467 4.428 3.960 0.001 0.000 0.217 51 G C 0.533 175.435 174.900 0.003 0.000 1.159 51 G CA 0.467 45.556 45.100 -0.018 0.000 0.760 51 G HN 0.649 nan 8.290 nan 0.000 0.550 52 G N -0.749 108.042 108.800 -0.015 0.000 2.306 52 G HA2 0.110 4.071 3.960 0.001 0.000 0.262 52 G HA3 0.110 4.071 3.960 0.001 0.000 0.262 52 G C -1.169 173.705 174.900 -0.043 0.000 1.263 52 G CA -1.079 44.064 45.100 0.072 0.000 1.088 52 G HN 0.169 nan 8.290 nan 0.000 0.489 53 F N 0.872 120.823 119.950 0.003 0.000 2.458 53 F HA 0.813 5.340 4.527 0.000 0.000 0.330 53 F C 1.047 176.850 175.800 0.005 0.000 1.082 53 F CA -0.323 57.680 58.000 0.004 0.000 0.995 53 F CB 1.764 40.768 39.000 0.006 0.000 1.170 53 F HN 0.640 nan 8.300 nan 0.000 0.478 54 I N -1.011 119.638 120.570 0.131 0.000 3.002 54 I HA 0.620 4.790 4.170 0.001 0.000 0.310 54 I C -1.391 174.786 176.117 0.100 0.000 1.087 54 I CA -1.257 60.094 61.300 0.086 0.000 1.017 54 I CB 2.334 40.349 38.000 0.024 0.000 1.226 54 I HN 0.373 nan 8.210 nan 0.000 0.443 55 K N 2.912 123.355 120.400 0.071 0.000 2.201 55 K HA 0.655 4.976 4.320 0.001 0.000 0.278 55 K C -0.642 175.980 176.600 0.036 0.000 1.027 55 K CA -0.698 55.629 56.287 0.066 0.000 0.909 55 K CB 2.026 34.563 32.500 0.060 0.000 1.062 55 K HN 0.582 nan 8.250 nan 0.000 0.465 56 V N -0.464 119.474 119.914 0.041 0.000 3.141 56 V HA 0.584 4.705 4.120 0.001 0.000 0.312 56 V C -0.820 175.276 176.094 0.003 0.000 1.157 56 V CA -1.358 60.947 62.300 0.009 0.000 1.041 56 V CB 1.912 33.748 31.823 0.023 0.000 1.071 56 V HN 0.673 nan 8.190 nan 0.000 0.441 57 R N 1.487 121.943 120.500 -0.073 0.000 2.338 57 R HA 0.484 4.825 4.340 0.001 0.000 0.317 57 R C -0.724 175.577 176.300 0.001 0.000 0.968 57 R CA -0.447 55.572 56.100 -0.136 0.000 0.849 57 R CB 1.838 31.728 30.300 -0.683 0.000 1.128 57 R HN 0.889 nan 8.270 nan 0.000 0.448 58 Q N 3.510 123.339 119.800 0.048 0.000 2.331 58 Q HA 0.199 4.540 4.340 0.001 0.000 0.257 58 Q C -1.436 174.543 176.000 -0.036 0.000 0.957 58 Q CA -0.447 55.392 55.803 0.061 0.000 0.923 58 Q CB 0.686 29.467 28.738 0.073 0.000 1.212 58 Q HN 0.506 nan 8.270 nan 0.000 0.443 59 Y N 2.457 122.826 120.300 0.115 0.000 2.331 59 Y HA 0.314 4.864 4.550 0.001 0.000 0.338 59 Y C -0.187 175.756 175.900 0.072 0.000 0.992 59 Y CA -0.806 57.361 58.100 0.111 0.000 1.121 59 Y CB 1.398 39.907 38.460 0.081 0.000 1.184 59 Y HN 0.564 nan 8.280 nan 0.000 0.469 60 D N 2.857 123.370 120.400 0.188 0.000 2.217 60 D HA 0.178 4.819 4.640 0.001 0.000 0.248 60 D C -0.251 176.115 176.300 0.110 0.000 1.008 60 D CA -0.208 53.864 54.000 0.119 0.000 0.914 60 D CB 1.246 42.092 40.800 0.076 0.000 1.182 60 D HN 0.471 nan 8.370 nan 0.000 0.451 61 Q N 0.196 120.043 119.800 0.079 0.000 2.463 61 Q HA -0.161 4.180 4.340 0.001 0.000 0.299 61 Q C -0.617 175.421 176.000 0.062 0.000 1.353 61 Q CA 0.628 56.468 55.803 0.061 0.000 0.828 61 Q CB -1.268 27.502 28.738 0.054 0.000 1.157 61 Q HN 0.435 nan 8.270 nan 0.000 0.436 62 I N 1.435 122.043 120.570 0.063 0.000 2.315 62 I HA 0.278 4.449 4.170 0.001 0.000 0.291 62 I C -1.906 174.226 176.117 0.026 0.000 1.006 62 I CA -2.358 58.967 61.300 0.043 0.000 1.265 62 I CB 1.053 39.074 38.000 0.035 0.000 1.387 62 I HN -0.144 nan 8.210 nan 0.000 0.475 63 P HA 0.359 nan 4.420 nan 0.000 0.276 63 P C -0.598 176.706 177.300 0.005 0.000 1.235 63 P CA 0.049 63.157 63.100 0.013 0.000 0.772 63 P CB 0.669 32.375 31.700 0.010 0.000 0.871 64 I N 1.834 122.410 120.570 0.010 0.000 2.569 64 I HA 0.288 4.459 4.170 0.001 0.000 0.290 64 I C 0.202 176.330 176.117 0.018 0.000 1.088 64 I CA -0.799 60.506 61.300 0.008 0.000 1.047 64 I CB 2.551 40.554 38.000 0.006 0.000 1.237 64 I HN 0.267 nan 8.210 nan 0.000 0.421 65 E N 7.205 127.415 120.200 0.017 0.000 2.115 65 E HA 0.474 4.825 4.350 0.001 0.000 0.282 65 E C -1.238 175.385 176.600 0.037 0.000 0.987 65 E CA -0.533 55.885 56.400 0.029 0.000 0.797 65 E CB 1.126 30.837 29.700 0.017 0.000 1.086 65 E HN 0.492 nan 8.360 nan 0.000 0.397 66 I N 5.093 125.701 120.570 0.062 0.000 2.330 66 I HA 0.146 4.317 4.170 0.001 0.000 0.286 66 I C 0.049 176.221 176.117 0.092 0.000 1.025 66 I CA -0.632 60.701 61.300 0.055 0.000 1.197 66 I CB 1.189 39.211 38.000 0.037 0.000 1.358 66 I HN 0.769 nan 8.210 nan 0.000 0.467 67 C N 5.662 125.006 119.300 0.073 0.000 4.365 67 C HA -0.188 4.273 4.460 0.001 0.000 0.299 67 C C 1.604 176.697 174.990 0.171 0.000 1.409 67 C CA 0.729 59.805 59.018 0.097 0.000 2.007 67 C CB -2.221 25.565 27.740 0.077 0.000 1.264 67 C HN 1.292 nan 8.230 nan 0.000 0.777 68 G N -0.826 108.035 108.800 0.103 0.000 2.176 68 G HA2 -0.223 3.738 3.960 0.001 0.000 0.253 68 G HA3 -0.223 3.738 3.960 0.001 0.000 0.253 68 G C -0.089 174.781 174.900 -0.049 0.000 0.979 68 G CA 0.598 45.715 45.100 0.028 0.000 0.641 68 G HN 0.958 nan 8.290 nan 0.000 0.530 69 H N 0.921 119.992 119.070 0.002 0.000 2.467 69 H HA 0.355 4.912 4.556 0.001 0.000 0.326 69 H C 0.091 175.420 175.328 0.002 0.000 1.094 69 H CA -0.458 55.592 56.048 0.003 0.000 1.253 69 H CB 1.075 30.839 29.762 0.003 0.000 1.439 69 H HN 0.188 nan 8.280 nan 0.000 0.479 70 K N 1.942 122.387 120.400 0.074 0.000 2.276 70 K HA 0.523 4.844 4.320 0.001 0.000 0.283 70 K C -0.408 176.225 176.600 0.055 0.000 1.044 70 K CA -0.437 55.878 56.287 0.047 0.000 0.944 70 K CB 1.309 33.820 32.500 0.018 0.000 1.012 70 K HN 0.555 nan 8.250 nan 0.000 0.472 71 A N 3.634 126.479 122.820 0.042 0.000 2.413 71 A HA 0.757 5.078 4.320 0.001 0.000 0.307 71 A C -0.822 176.778 177.584 0.027 0.000 1.087 71 A CA -0.868 51.190 52.037 0.035 0.000 0.750 71 A CB 0.905 19.924 19.000 0.033 0.000 1.296 71 A HN 0.709 nan 8.150 nan 0.000 0.423 72 I N 1.334 121.920 120.570 0.027 0.000 2.497 72 I HA 0.621 4.792 4.170 0.001 0.000 0.284 72 I C 0.376 176.512 176.117 0.031 0.000 1.060 72 I CA -0.136 61.181 61.300 0.027 0.000 1.071 72 I CB 1.924 39.939 38.000 0.026 0.000 1.216 72 I HN 0.937 nan 8.210 nan 0.000 0.442 73 G N 3.254 112.076 108.800 0.036 0.000 2.570 73 G HA2 0.383 4.344 3.960 0.001 0.000 0.310 73 G HA3 0.383 4.344 3.960 0.001 0.000 0.310 73 G C -1.240 173.692 174.900 0.054 0.000 1.266 73 G CA -0.415 44.709 45.100 0.040 0.000 0.825 73 G HN 0.263 nan 8.290 nan 0.000 0.483 74 T N 0.462 115.049 114.554 0.055 0.000 2.832 74 T HA 0.509 4.860 4.350 0.001 0.000 0.296 74 T C -0.304 174.440 174.700 0.074 0.000 0.968 74 T CA 0.061 62.206 62.100 0.074 0.000 1.107 74 T CB 1.256 70.162 68.868 0.063 0.000 0.916 74 T HN 0.502 nan 8.240 nan 0.000 0.517 75 V N 5.338 125.317 119.914 0.108 0.000 2.483 75 V HA 0.409 4.530 4.120 0.001 0.000 0.297 75 V C -0.198 175.983 176.094 0.145 0.000 1.027 75 V CA -0.878 61.477 62.300 0.091 0.000 0.855 75 V CB 1.524 33.378 31.823 0.051 0.000 0.995 75 V HN 0.722 nan 8.190 nan 0.000 0.424 76 L N 5.117 126.396 121.223 0.094 0.000 2.307 76 L HA 0.677 5.018 4.340 0.001 0.000 0.282 76 L C -0.569 176.341 176.870 0.067 0.000 1.051 76 L CA -0.764 54.133 54.840 0.096 0.000 0.804 76 L CB 1.750 43.842 42.059 0.054 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 2.116 122.076 119.914 0.076 0.000 2.409 77 V HA 0.922 5.042 4.120 0.001 0.000 0.291 77 V C 0.358 176.437 176.094 -0.024 0.000 1.020 77 V CA -0.193 62.115 62.300 0.014 0.000 0.848 77 V CB 1.247 33.079 31.823 0.016 0.000 0.990 77 V HN 1.027 nan 8.190 nan 0.000 0.430 78 G N 5.281 114.062 108.800 -0.031 0.000 2.341 78 G HA2 0.418 4.379 3.960 0.001 0.000 0.299 78 G HA3 0.418 4.379 3.960 0.001 0.000 0.299 78 G C -3.108 171.775 174.900 -0.028 0.000 1.274 78 G CA -0.493 44.586 45.100 -0.035 0.000 0.853 78 G HN 0.378 nan 8.290 nan 0.000 0.493 79 P HA 0.180 nan 4.420 nan 0.000 0.225 79 P C 0.350 177.638 177.300 -0.020 0.000 1.768 79 P CA 0.294 63.383 63.100 -0.019 0.000 0.943 79 P CB -0.273 31.420 31.700 -0.012 0.000 1.936 80 T N 2.049 116.589 114.554 -0.023 0.000 2.919 80 T HA 0.186 4.536 4.350 0.001 0.000 0.302 80 T C -0.943 173.743 174.700 -0.023 0.000 1.031 80 T CA -1.617 60.468 62.100 -0.026 0.000 1.127 80 T CB 0.436 69.288 68.868 -0.027 0.000 0.952 80 T HN 0.071 nan 8.240 nan 0.000 0.540 81 P HA 0.072 nan 4.420 nan 0.000 0.220 81 P C 0.251 177.540 177.300 -0.019 0.000 1.148 81 P CA 0.564 63.652 63.100 -0.020 0.000 0.803 81 P CB 0.189 31.877 31.700 -0.021 0.000 0.782 82 V N -0.553 119.348 119.914 -0.021 0.000 3.120 82 V HA 0.314 4.435 4.120 0.001 0.000 0.303 82 V C -1.346 174.735 176.094 -0.021 0.000 1.238 82 V CA -1.139 61.149 62.300 -0.020 0.000 1.008 82 V CB 2.174 33.986 31.823 -0.018 0.000 1.064 82 V HN -0.194 nan 8.190 nan 0.000 0.434 83 N N 5.040 123.728 118.700 -0.020 0.000 2.411 83 N HA 0.293 5.034 4.740 0.001 0.000 0.261 83 N C -0.348 175.150 175.510 -0.019 0.000 1.248 83 N CA 0.513 53.551 53.050 -0.021 0.000 0.885 83 N CB 0.358 38.832 38.487 -0.020 0.000 1.062 83 N HN 0.749 nan 8.380 nan 0.000 0.471 84 I N -0.879 119.680 120.570 -0.019 0.000 2.545 84 I HA 0.481 4.652 4.170 0.001 0.000 0.292 84 I C -0.810 175.298 176.117 -0.015 0.000 1.040 84 I CA -0.996 60.293 61.300 -0.018 0.000 1.068 84 I CB 1.772 39.759 38.000 -0.022 0.000 1.251 84 I HN 0.040 nan 8.210 nan 0.000 0.424 85 I N 5.280 125.841 120.570 -0.014 0.000 2.304 85 I HA 0.465 4.636 4.170 0.001 0.000 0.291 85 I C 0.941 177.051 176.117 -0.013 0.000 1.018 85 I CA 0.082 61.375 61.300 -0.011 0.000 1.260 85 I CB 0.627 38.620 38.000 -0.011 0.000 1.390 85 I HN 0.881 nan 8.210 nan 0.000 0.475 86 G N 5.672 114.467 108.800 -0.009 0.000 2.557 86 G HA2 0.383 4.344 3.960 0.001 0.000 0.302 86 G HA3 0.383 4.344 3.960 0.001 0.000 0.302 86 G C 0.873 175.769 174.900 -0.007 0.000 1.311 86 G CA -0.539 44.555 45.100 -0.010 0.000 1.030 86 G HN 0.575 nan 8.290 nan 0.000 0.509 87 R N 0.118 120.614 120.500 -0.007 0.000 2.127 87 R HA -0.142 4.198 4.340 0.001 0.000 0.238 87 R C 2.429 178.730 176.300 0.001 0.000 1.134 87 R CA 1.456 57.553 56.100 -0.004 0.000 0.975 87 R CB -0.183 30.115 30.300 -0.004 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.286 119.989 118.700 0.005 0.000 2.149 88 N HA -0.204 4.537 4.740 0.001 0.000 0.188 88 N C 1.536 177.052 175.510 0.011 0.000 1.019 88 N CA 1.548 54.605 53.050 0.010 0.000 0.857 88 N CB -0.276 38.220 38.487 0.016 0.000 0.997 88 N HN 0.306 nan 8.380 nan 0.000 0.426 89 L N -0.252 120.976 121.223 0.008 0.000 2.408 89 L HA 0.214 4.555 4.340 0.001 0.000 0.215 89 L C 2.479 179.350 176.870 0.002 0.000 1.081 89 L CA -0.010 54.835 54.840 0.009 0.000 0.840 89 L CB -0.161 41.904 42.059 0.010 0.000 1.002 89 L HN -0.004 nan 8.230 nan 0.000 0.468 90 L N 0.335 121.554 121.223 -0.006 0.000 2.042 90 L HA -0.212 4.129 4.340 0.001 0.000 0.210 90 L C 2.855 179.716 176.870 -0.015 0.000 1.076 90 L CA 2.084 56.914 54.840 -0.016 0.000 0.749 90 L CB -0.978 41.070 42.059 -0.018 0.000 0.893 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 T N -3.401 111.149 114.554 -0.005 0.000 2.788 91 T HA -0.231 4.120 4.350 0.001 0.000 0.268 91 T C 1.760 176.463 174.700 0.004 0.000 1.044 91 T CA 1.048 63.147 62.100 -0.001 0.000 1.139 91 T CB -0.310 68.560 68.868 0.003 0.000 0.867 91 T HN 0.385 nan 8.240 nan 0.000 0.454 92 Q N 1.057 120.862 119.800 0.010 0.000 2.124 92 Q HA 0.033 4.373 4.340 0.001 0.000 0.202 92 Q C 2.417 178.434 176.000 0.029 0.000 0.977 92 Q CA 1.574 57.389 55.803 0.020 0.000 0.850 92 Q CB -0.490 28.263 28.738 0.024 0.000 0.901 92 Q HN 0.859 nan 8.270 nan 0.000 0.429 93 I N -3.745 116.834 120.570 0.015 0.000 3.684 93 I HA 0.323 4.494 4.170 0.001 0.000 0.304 93 I C 0.834 176.927 176.117 -0.040 0.000 1.278 93 I CA 0.575 61.882 61.300 0.011 0.000 1.272 93 I CB -0.105 37.876 38.000 -0.032 0.000 1.029 93 I HN 0.164 nan 8.210 nan 0.000 0.458 94 G N 1.268 110.056 108.800 -0.021 0.000 2.149 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.235 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.235 94 G C 0.204 175.076 174.900 -0.046 0.000 1.018 94 G CA 0.034 45.120 45.100 -0.022 0.000 0.728 94 G HN 0.580 nan 8.290 nan 0.000 0.508 95 C N 2.149 121.416 119.300 -0.055 0.000 2.585 95 C HA 0.788 5.248 4.460 0.001 0.000 0.406 95 C C 1.179 176.152 174.990 -0.030 0.000 1.312 95 C CA 0.790 59.775 59.018 -0.056 0.000 1.924 95 C CB -0.488 27.215 27.740 -0.060 0.000 2.578 95 C HN 1.046 nan 8.230 nan 0.000 0.580 96 T N 4.555 119.095 114.554 -0.023 0.000 2.906 96 T HA 0.612 4.963 4.350 0.001 0.000 0.295 96 T C -0.812 173.891 174.700 0.005 0.000 1.075 96 T CA -0.818 61.277 62.100 -0.008 0.000 1.005 96 T CB 0.999 69.862 68.868 -0.009 0.000 1.136 96 T HN 0.582 nan 8.240 nan 0.000 0.498 97 L N 2.197 123.436 121.223 0.027 0.000 2.312 97 L HA 0.541 4.882 4.340 0.001 0.000 0.281 97 L C 0.115 177.038 176.870 0.088 0.000 1.070 97 L CA -0.787 54.093 54.840 0.066 0.000 0.805 97 L CB 0.825 42.941 42.059 0.096 0.000 1.174 97 L HN 0.678 nan 8.230 nan 0.000 0.434 98 N N 3.721 122.489 118.700 0.114 0.000 2.260 98 N HA 0.641 5.382 4.740 0.001 0.000 0.293 98 N C -1.208 174.422 175.510 0.200 0.000 1.058 98 N CA -0.353 52.736 53.050 0.065 0.000 0.824 98 N CB 2.836 41.329 38.487 0.010 0.000 1.551 98 N HN 0.389 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574