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 1mui_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 0.000 177.329 177.300 0.049 0.000 1.155 1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 Q N 1.439 121.266 119.800 0.045 0.000 2.288 2 Q HA 0.512 4.839 4.340 -0.021 0.000 0.258 2 Q C -0.713 175.317 176.000 0.050 0.000 0.957 2 Q CA -0.412 55.418 55.803 0.045 0.000 0.919 2 Q CB 0.626 29.392 28.738 0.046 0.000 1.185 2 Q HN 0.379 nan 8.270 nan 0.000 0.408 3 I N 4.205 124.803 120.570 0.047 0.000 2.382 3 I HA 0.221 4.378 4.170 -0.021 0.000 0.286 3 I C 0.527 176.673 176.117 0.049 0.000 1.002 3 I CA -0.673 60.657 61.300 0.049 0.000 1.135 3 I CB 1.723 39.744 38.000 0.036 0.000 1.288 3 I HN 0.691 nan 8.210 nan 0.000 0.448 4 T N 3.695 118.297 114.554 0.081 0.000 2.788 4 T HA 0.460 4.797 4.350 -0.021 0.000 0.280 4 T C 0.487 175.194 174.700 0.011 0.000 0.984 4 T CA -0.571 61.579 62.100 0.084 0.000 0.972 4 T CB 1.225 70.247 68.868 0.257 0.000 1.039 4 T HN 0.477 nan 8.240 nan 0.000 0.530 5 L N -0.596 120.535 121.223 -0.153 0.000 3.066 5 L HA 0.333 4.661 4.340 -0.021 0.000 0.265 5 L C 0.889 177.600 176.870 -0.264 0.000 1.232 5 L CA -0.557 54.164 54.840 -0.198 0.000 1.031 5 L CB -0.231 41.689 42.059 -0.232 0.000 1.379 5 L HN 0.742 nan 8.230 nan 0.000 0.563 6 W N 0.743 122.043 121.300 -0.000 0.000 2.525 6 W HA -0.004 4.644 4.660 -0.020 0.000 0.259 6 W C 1.042 177.559 176.519 -0.002 0.000 1.253 6 W CA 0.397 57.741 57.345 -0.001 0.000 1.262 6 W CB 0.089 29.550 29.460 0.001 0.000 1.122 6 W HN 0.229 nan 8.180 nan 0.000 0.607 7 Q N -0.671 119.218 119.800 0.149 0.000 2.456 7 Q HA 0.322 4.650 4.340 -0.021 0.000 0.283 7 Q C -0.307 175.716 176.000 0.038 0.000 1.084 7 Q CA -1.187 54.670 55.803 0.090 0.000 0.801 7 Q CB 1.949 30.746 28.738 0.098 0.000 1.434 7 Q HN -0.146 nan 8.270 nan 0.000 0.419 8 R N 2.297 122.810 120.500 0.022 0.000 2.480 8 R HA 0.052 4.380 4.340 -0.021 0.000 0.303 8 R C -2.005 174.302 176.300 0.011 0.000 0.985 8 R CA -0.851 55.253 56.100 0.005 0.000 1.051 8 R CB -0.330 29.972 30.300 0.003 0.000 0.935 8 R HN 0.252 nan 8.270 nan 0.000 0.410 9 P HA 0.014 nan 4.420 nan 0.000 0.259 9 P C -0.829 176.477 177.300 0.009 0.000 1.635 9 P CA -0.054 63.052 63.100 0.009 0.000 1.199 9 P CB 0.205 31.906 31.700 0.001 0.000 1.850 10 L N 3.774 125.004 121.223 0.012 0.000 2.326 10 L HA 0.367 4.695 4.340 -0.021 0.000 0.278 10 L C 0.576 177.453 176.870 0.012 0.000 1.092 10 L CA -0.259 54.586 54.840 0.009 0.000 0.810 10 L CB 1.494 43.558 42.059 0.008 0.000 1.153 10 L HN 0.087 nan 8.230 nan 0.000 0.439 11 V N 2.189 122.109 119.914 0.010 0.000 2.823 11 V HA 0.497 4.605 4.120 -0.021 0.000 0.312 11 V C -0.272 175.825 176.094 0.005 0.000 1.072 11 V CA -0.527 61.780 62.300 0.012 0.000 0.937 11 V CB 2.530 34.365 31.823 0.020 0.000 1.013 11 V HN 0.815 nan 8.190 nan 0.000 0.430 12 T N 6.708 121.263 114.554 0.002 0.000 2.728 12 T HA 0.526 4.863 4.350 -0.021 0.000 0.296 12 T C -0.314 174.383 174.700 -0.006 0.000 0.940 12 T CA -0.270 61.827 62.100 -0.005 0.000 1.013 12 T CB -0.431 68.432 68.868 -0.009 0.000 0.912 12 T HN 0.651 nan 8.240 nan 0.000 0.484 13 I N 1.885 122.450 120.570 -0.007 0.000 2.863 13 I HA 0.720 4.877 4.170 -0.021 0.000 0.311 13 I C -0.547 175.562 176.117 -0.013 0.000 1.026 13 I CA -1.206 60.090 61.300 -0.007 0.000 1.077 13 I CB 1.956 39.953 38.000 -0.006 0.000 1.262 13 I HN 0.439 nan 8.210 nan 0.000 0.461 14 K N 4.932 125.325 120.400 -0.013 0.000 2.579 14 K HA 0.602 4.909 4.320 -0.021 0.000 0.250 14 K C -1.832 174.757 176.600 -0.019 0.000 0.952 14 K CA -0.559 55.718 56.287 -0.017 0.000 0.857 14 K CB 1.268 33.758 32.500 -0.015 0.000 1.123 14 K HN 0.708 nan 8.250 nan 0.000 0.433 15 I N 0.388 120.942 120.570 -0.028 0.000 2.647 15 I HA 0.528 4.686 4.170 -0.021 0.000 0.295 15 I C 0.615 176.706 176.117 -0.043 0.000 1.078 15 I CA -0.693 60.585 61.300 -0.037 0.000 1.048 15 I CB 1.729 39.698 38.000 -0.052 0.000 1.239 15 I HN 0.630 nan 8.210 nan 0.000 0.421 16 G N 3.017 111.791 108.800 -0.043 0.000 2.356 16 G HA2 0.149 4.097 3.960 -0.021 0.000 0.296 16 G HA3 0.149 4.097 3.960 -0.021 0.000 0.296 16 G C 1.089 175.972 174.900 -0.029 0.000 1.022 16 G CA 0.667 45.743 45.100 -0.041 0.000 0.961 16 G HN 2.400 nan 8.290 nan 0.000 0.510 17 G N -1.986 106.801 108.800 -0.021 0.000 2.168 17 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.257 17 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.257 17 G C 0.204 175.093 174.900 -0.019 0.000 0.997 17 G CA 1.273 46.363 45.100 -0.016 0.000 0.708 17 G HN 1.218 nan 8.290 nan 0.000 0.520 18 Q N -1.190 118.595 119.800 -0.025 0.000 2.377 18 Q HA 0.730 5.058 4.340 -0.021 0.000 0.271 18 Q C -0.796 175.189 176.000 -0.024 0.000 1.077 18 Q CA -1.148 54.640 55.803 -0.026 0.000 0.820 18 Q CB 1.982 30.700 28.738 -0.033 0.000 1.347 18 Q HN 0.107 nan 8.270 nan 0.000 0.444 19 L N 2.150 123.361 121.223 -0.022 0.000 2.295 19 L HA 0.510 4.838 4.340 -0.021 0.000 0.285 19 L C -0.271 176.587 176.870 -0.020 0.000 1.035 19 L CA 0.223 55.051 54.840 -0.019 0.000 0.806 19 L CB 0.965 43.014 42.059 -0.016 0.000 1.214 19 L HN 0.523 nan 8.230 nan 0.000 0.426 20 K N 2.057 122.445 120.400 -0.020 0.000 2.499 20 K HA 0.569 4.876 4.320 -0.021 0.000 0.277 20 K C -1.201 175.390 176.600 -0.015 0.000 1.025 20 K CA -0.958 55.317 56.287 -0.019 0.000 0.900 20 K CB 2.407 34.892 32.500 -0.025 0.000 1.494 20 K HN 0.397 nan 8.250 nan 0.000 0.442 21 E N 0.586 120.778 120.200 -0.013 0.000 2.176 21 E HA 0.536 4.874 4.350 -0.021 0.000 0.267 21 E C -1.397 175.198 176.600 -0.009 0.000 0.893 21 E CA -0.762 55.633 56.400 -0.009 0.000 0.761 21 E CB 2.054 31.750 29.700 -0.007 0.000 1.133 21 E HN 0.564 nan 8.360 nan 0.000 0.409 22 A N 2.920 125.736 122.820 -0.005 0.000 2.374 22 A HA 0.572 4.880 4.320 -0.021 0.000 0.317 22 A C -1.203 176.380 177.584 -0.001 0.000 1.094 22 A CA -0.732 51.302 52.037 -0.005 0.000 0.765 22 A CB 1.065 20.061 19.000 -0.006 0.000 1.268 22 A HN 0.549 nan 8.150 nan 0.000 0.438 23 L N 1.634 122.855 121.223 -0.003 0.000 2.305 23 L HA 0.524 4.852 4.340 -0.021 0.000 0.281 23 L C -0.930 175.939 176.870 -0.002 0.000 1.085 23 L CA -0.371 54.467 54.840 -0.003 0.000 0.813 23 L CB 0.760 42.815 42.059 -0.007 0.000 1.157 23 L HN 0.521 nan 8.230 nan 0.000 0.436 24 L N 5.056 126.278 121.223 -0.001 0.000 2.401 24 L HA 0.264 4.592 4.340 -0.021 0.000 0.283 24 L C -0.443 176.422 176.870 -0.008 0.000 1.151 24 L CA 0.317 55.156 54.840 -0.001 0.000 0.942 24 L CB -0.387 41.674 42.059 0.003 0.000 1.283 24 L HN 0.577 nan 8.230 nan 0.000 0.442 25 D N 0.657 121.052 120.400 -0.008 0.000 2.359 25 D HA 0.142 4.769 4.640 -0.021 0.000 0.230 25 D C 1.269 177.561 176.300 -0.013 0.000 1.118 25 D CA -0.082 53.910 54.000 -0.013 0.000 0.844 25 D CB 1.140 41.934 40.800 -0.010 0.000 1.059 25 D HN 0.544 nan 8.370 nan 0.000 0.493 26 T N -0.016 114.526 114.554 -0.020 0.000 3.148 26 T HA 0.130 4.467 4.350 -0.021 0.000 0.253 26 T C 1.411 176.099 174.700 -0.020 0.000 1.134 26 T CA 0.109 62.197 62.100 -0.019 0.000 1.051 26 T CB 0.196 69.047 68.868 -0.028 0.000 0.959 26 T HN 0.304 nan 8.240 nan 0.000 0.525 27 G N 0.384 109.172 108.800 -0.020 0.000 3.605 27 G HA2 0.593 4.541 3.960 -0.021 0.000 0.277 27 G HA3 0.593 4.541 3.960 -0.021 0.000 0.277 27 G C 0.111 175.006 174.900 -0.009 0.000 1.093 27 G CA -0.132 44.958 45.100 -0.018 0.000 0.821 27 G HN 0.737 nan 8.290 nan 0.000 0.532 28 A N 0.331 123.148 122.820 -0.006 0.000 2.332 28 A HA 0.548 4.856 4.320 -0.021 0.000 0.300 28 A C 0.548 178.134 177.584 0.004 0.000 1.153 28 A CA -0.546 51.491 52.037 0.001 0.000 0.764 28 A CB 1.073 20.074 19.000 0.001 0.000 1.174 28 A HN 0.064 nan 8.150 nan 0.000 0.467 29 D N 1.085 121.490 120.400 0.007 0.000 2.144 29 D HA -0.062 4.565 4.640 -0.021 0.000 0.200 29 D C 0.004 176.312 176.300 0.014 0.000 0.978 29 D CA 1.436 55.442 54.000 0.010 0.000 0.833 29 D CB 0.308 41.115 40.800 0.011 0.000 0.961 29 D HN 0.614 nan 8.370 nan 0.000 0.470 30 D N -0.268 120.142 120.400 0.017 0.000 2.525 30 D HA 0.291 4.919 4.640 -0.021 0.000 0.249 30 D C -0.350 175.961 176.300 0.018 0.000 1.072 30 D CA -0.309 53.704 54.000 0.022 0.000 1.067 30 D CB 1.509 42.327 40.800 0.030 0.000 1.282 30 D HN -0.272 nan 8.370 nan 0.000 0.587 31 T N 0.505 115.072 114.554 0.022 0.000 2.770 31 T HA 0.409 4.747 4.350 -0.021 0.000 0.283 31 T C -0.683 174.026 174.700 0.016 0.000 0.988 31 T CA -0.497 61.612 62.100 0.015 0.000 0.957 31 T CB 1.074 69.950 68.868 0.014 0.000 0.930 31 T HN 0.095 nan 8.240 nan 0.000 0.443 32 V N 6.651 126.569 119.914 0.007 0.000 2.483 32 V HA 0.636 4.744 4.120 -0.021 0.000 0.297 32 V C -1.064 175.021 176.094 -0.014 0.000 1.027 32 V CA -0.769 61.532 62.300 0.001 0.000 0.855 32 V CB 0.989 32.814 31.823 0.004 0.000 0.995 32 V HN 0.764 nan 8.190 nan 0.000 0.424 33 L N 4.997 126.204 121.223 -0.028 0.000 2.334 33 L HA 0.625 4.953 4.340 -0.021 0.000 0.270 33 L C 0.569 177.409 176.870 -0.050 0.000 1.018 33 L CA -0.838 53.977 54.840 -0.042 0.000 0.811 33 L CB 1.827 43.850 42.059 -0.060 0.000 1.271 33 L HN 0.610 nan 8.230 nan 0.000 0.443 34 E N 0.368 120.539 120.200 -0.048 0.000 2.455 34 E HA -0.049 4.289 4.350 -0.021 0.000 0.259 34 E C -0.525 176.035 176.600 -0.066 0.000 1.245 34 E CA -0.233 56.137 56.400 -0.051 0.000 1.013 34 E CB 0.362 30.036 29.700 -0.043 0.000 0.978 34 E HN 0.348 nan 8.360 nan 0.000 0.479 35 E N 1.210 121.370 120.200 -0.066 0.000 2.351 35 E HA 0.065 4.402 4.350 -0.021 0.000 0.266 35 E C -0.574 175.980 176.600 -0.077 0.000 1.031 35 E CA 0.546 56.899 56.400 -0.078 0.000 0.911 35 E CB 0.075 29.733 29.700 -0.070 0.000 0.986 35 E HN 0.386 nan 8.360 nan 0.000 0.446 36 M N 0.998 120.541 119.600 -0.095 0.000 2.880 36 M HA 0.495 4.962 4.480 -0.021 0.000 0.269 36 M C -0.968 175.272 176.300 -0.101 0.000 1.248 36 M CA -1.066 54.181 55.300 -0.089 0.000 0.821 36 M CB 1.586 34.130 32.600 -0.094 0.000 1.650 36 M HN 0.278 nan 8.290 nan 0.000 0.479 37 S N 1.043 116.695 115.700 -0.080 0.000 2.541 37 S HA 0.868 5.326 4.470 -0.021 0.000 0.283 37 S C -0.809 173.738 174.600 -0.089 0.000 1.196 37 S CA -0.652 57.510 58.200 -0.064 0.000 1.062 37 S CB 1.097 64.280 63.200 -0.028 0.000 1.009 37 S HN 0.705 nan 8.310 nan 0.000 0.502 38 L N 2.329 123.506 121.223 -0.075 0.000 2.424 38 L HA 0.434 4.761 4.340 -0.021 0.000 0.258 38 L C -1.730 175.177 176.870 0.062 0.000 0.995 38 L CA -2.009 52.772 54.840 -0.098 0.000 0.821 38 L CB 1.996 43.811 42.059 -0.407 0.000 1.383 38 L HN 0.503 nan 8.230 nan 0.000 0.410 39 P HA -0.009 nan 4.420 nan 0.000 0.210 39 P C 0.658 178.081 177.300 0.204 0.000 1.192 39 P CA 0.355 63.524 63.100 0.115 0.000 0.913 39 P CB -0.054 31.689 31.700 0.073 0.000 0.774 40 G N 0.470 109.419 108.800 0.247 0.000 2.855 40 G HA2 0.040 3.987 3.960 -0.021 0.000 0.248 40 G HA3 0.040 3.987 3.960 -0.021 0.000 0.248 40 G C 0.197 175.294 174.900 0.328 0.000 1.243 40 G CA -0.267 45.000 45.100 0.278 0.000 0.881 40 G HN 0.372 nan 8.290 nan 0.000 0.598 41 R N -0.853 119.722 120.500 0.126 0.000 2.541 41 R HA 0.667 4.995 4.340 -0.021 0.000 0.254 41 R C -0.055 176.089 176.300 -0.259 0.000 1.130 41 R CA -0.823 55.280 56.100 0.004 0.000 1.152 41 R CB 0.986 31.228 30.300 -0.098 0.000 1.222 41 R HN 0.743 nan 8.270 nan 0.000 0.579 42 W N -1.682 119.329 121.300 -0.481 0.000 3.179 42 W HA 0.609 5.267 4.660 -0.003 0.000 0.372 42 W C -1.583 174.771 176.519 -0.275 0.000 1.137 42 W CA -1.259 55.725 57.345 -0.603 0.000 1.100 42 W CB 0.798 29.783 29.460 -0.792 0.000 1.503 42 W HN 0.424 nan 8.180 nan 0.000 0.601 43 K N 1.881 122.325 120.400 0.073 0.000 2.581 43 K HA 0.249 4.557 4.320 -0.021 0.000 0.249 43 K C -2.668 174.072 176.600 0.232 0.000 0.966 43 K CA -1.687 54.594 56.287 -0.010 0.000 0.811 43 K CB 2.870 35.347 32.500 -0.039 0.000 1.223 43 K HN -0.013 nan 8.250 nan 0.000 0.438 44 P HA -0.071 nan 4.420 nan 0.000 0.262 44 P C -1.074 176.327 177.300 0.168 0.000 1.182 44 P CA 0.395 63.672 63.100 0.294 0.000 0.761 44 P CB 0.658 32.485 31.700 0.212 0.000 0.795 45 K N 3.347 123.843 120.400 0.160 0.000 2.542 45 K HA 0.500 4.808 4.320 -0.021 0.000 0.259 45 K C -1.172 175.496 176.600 0.114 0.000 0.932 45 K CA -0.753 55.604 56.287 0.116 0.000 0.820 45 K CB 1.647 34.209 32.500 0.103 0.000 1.345 45 K HN 0.362 nan 8.250 nan 0.000 0.432 46 M N 4.984 124.652 119.600 0.113 0.000 2.528 46 M HA 0.533 5.001 4.480 -0.021 0.000 0.321 46 M C -0.415 175.955 176.300 0.116 0.000 1.153 46 M CA -1.048 54.337 55.300 0.142 0.000 0.951 46 M CB 1.786 34.517 32.600 0.218 0.000 1.705 46 M HN 0.545 nan 8.290 nan 0.000 0.451 47 I N -1.033 119.610 120.570 0.121 0.000 2.608 47 I HA 0.843 5.000 4.170 -0.021 0.000 0.295 47 I C -0.105 176.080 176.117 0.113 0.000 1.049 47 I CA -0.928 60.426 61.300 0.092 0.000 1.063 47 I CB 1.958 39.997 38.000 0.064 0.000 1.248 47 I HN 0.691 nan 8.210 nan 0.000 0.424 48 G N 3.086 111.938 108.800 0.086 0.000 2.370 48 G HA2 0.581 4.529 3.960 -0.021 0.000 0.272 48 G HA3 0.581 4.529 3.960 -0.021 0.000 0.272 48 G C -0.074 174.866 174.900 0.066 0.000 1.208 48 G CA -0.078 45.076 45.100 0.090 0.000 0.856 48 G HN 1.065 nan 8.290 nan 0.000 0.500 49 G N 0.383 109.226 108.800 0.071 0.000 3.212 49 G HA2 0.421 4.369 3.960 -0.021 0.000 0.188 49 G HA3 0.421 4.369 3.960 -0.021 0.000 0.188 49 G C 0.588 175.510 174.900 0.037 0.000 1.254 49 G CA -0.436 44.690 45.100 0.043 0.000 0.957 49 G HN 0.426 nan 8.290 nan 0.000 0.596 50 I N 0.394 120.978 120.570 0.024 0.000 2.703 50 I HA 0.140 4.297 4.170 -0.021 0.000 0.259 50 I C 2.276 178.407 176.117 0.024 0.000 1.151 50 I CA 1.351 62.663 61.300 0.019 0.000 1.470 50 I CB 0.091 38.096 38.000 0.008 0.000 1.112 50 I HN 0.508 nan 8.210 nan 0.000 0.437 51 G N -0.148 108.666 108.800 0.024 0.000 3.277 51 G HA2 0.485 4.432 3.960 -0.021 0.000 0.243 51 G HA3 0.485 4.432 3.960 -0.021 0.000 0.243 51 G C 0.603 175.530 174.900 0.045 0.000 1.107 51 G CA 0.525 45.640 45.100 0.025 0.000 0.771 51 G HN 0.582 nan 8.290 nan 0.000 0.544 52 G N -0.221 108.624 108.800 0.076 0.000 2.339 52 G HA2 0.416 4.364 3.960 -0.021 0.000 0.275 52 G HA3 0.416 4.364 3.960 -0.021 0.000 0.275 52 G C -1.182 173.842 174.900 0.207 0.000 1.323 52 G CA -0.446 44.748 45.100 0.157 0.000 0.927 52 G HN 0.834 nan 8.290 nan 0.000 0.486 53 F N 0.292 120.244 119.950 0.003 0.000 2.469 53 F HA 0.874 5.387 4.527 -0.024 0.000 0.332 53 F C 0.068 175.872 175.800 0.005 0.000 1.103 53 F CA -2.035 55.968 58.000 0.005 0.000 0.979 53 F CB 1.137 40.142 39.000 0.008 0.000 1.137 53 F HN 0.722 nan 8.300 nan 0.000 0.463 54 I N 0.064 120.613 120.570 -0.034 0.000 2.693 54 I HA 0.629 4.787 4.170 -0.021 0.000 0.303 54 I C -1.006 175.109 176.117 -0.005 0.000 1.025 54 I CA -1.206 60.025 61.300 -0.116 0.000 1.086 54 I CB 2.318 40.276 38.000 -0.069 0.000 1.268 54 I HN 0.577 nan 8.210 nan 0.000 0.440 55 K N 4.225 124.608 120.400 -0.028 0.000 2.211 55 K HA 0.606 4.914 4.320 -0.021 0.000 0.275 55 K C -0.684 175.923 176.600 0.012 0.000 1.024 55 K CA -0.647 55.661 56.287 0.035 0.000 0.887 55 K CB 1.993 34.518 32.500 0.041 0.000 1.084 55 K HN 0.619 nan 8.250 nan 0.000 0.463 56 V N 0.396 120.333 119.914 0.039 0.000 3.074 56 V HA 0.640 4.747 4.120 -0.021 0.000 0.314 56 V C -0.918 175.200 176.094 0.041 0.000 1.117 56 V CA -1.348 60.959 62.300 0.012 0.000 1.014 56 V CB 1.903 33.742 31.823 0.028 0.000 1.057 56 V HN 0.574 nan 8.190 nan 0.000 0.438 57 R N 1.700 122.190 120.500 -0.018 0.000 2.368 57 R HA 0.574 4.901 4.340 -0.021 0.000 0.302 57 R C -0.300 176.122 176.300 0.204 0.000 1.002 57 R CA -0.352 55.770 56.100 0.038 0.000 0.929 57 R CB 1.001 31.031 30.300 -0.450 0.000 1.073 57 R HN 0.910 nan 8.270 nan 0.000 0.464 58 Q N 2.005 121.934 119.800 0.216 0.000 2.222 58 Q HA 0.406 4.733 4.340 -0.021 0.000 0.252 58 Q C -1.286 174.775 176.000 0.102 0.000 0.926 58 Q CA -0.648 55.271 55.803 0.193 0.000 0.899 58 Q CB 0.970 29.783 28.738 0.125 0.000 1.250 58 Q HN 0.579 nan 8.270 nan 0.000 0.441 59 Y N 1.097 121.461 120.300 0.107 0.000 2.433 59 Y HA 0.320 4.861 4.550 -0.015 0.000 0.337 59 Y C -0.799 175.140 175.900 0.064 0.000 1.026 59 Y CA -0.968 57.191 58.100 0.098 0.000 1.037 59 Y CB 2.007 40.515 38.460 0.080 0.000 1.245 59 Y HN 0.592 nan 8.280 nan 0.000 0.443 60 D N 2.363 122.874 120.400 0.184 0.000 2.326 60 D HA 0.227 4.854 4.640 -0.021 0.000 0.248 60 D C -0.381 175.987 176.300 0.113 0.000 1.001 60 D CA -0.341 53.730 54.000 0.118 0.000 0.961 60 D CB 1.333 42.175 40.800 0.071 0.000 1.183 60 D HN 0.479 nan 8.370 nan 0.000 0.502 61 Q N 0.174 120.022 119.800 0.079 0.000 2.451 61 Q HA -0.160 4.167 4.340 -0.021 0.000 0.305 61 Q C -0.661 175.380 176.000 0.069 0.000 1.345 61 Q CA 0.649 56.491 55.803 0.064 0.000 0.854 61 Q CB -1.062 27.710 28.738 0.057 0.000 1.162 61 Q HN 0.398 nan 8.270 nan 0.000 0.440 62 I N 1.258 121.869 120.570 0.068 0.000 2.307 62 I HA 0.179 4.337 4.170 -0.021 0.000 0.289 62 I C 0.734 176.865 176.117 0.025 0.000 1.021 62 I CA -1.091 60.236 61.300 0.046 0.000 1.224 62 I CB 0.739 38.759 38.000 0.032 0.000 1.376 62 I HN 0.190 nan 8.210 nan 0.000 0.470 63 L N 9.100 130.335 121.223 0.019 0.000 2.455 63 L HA 0.326 4.653 4.340 -0.021 0.000 0.272 63 L C -0.407 176.466 176.870 0.006 0.000 1.174 63 L CA 0.818 55.667 54.840 0.015 0.000 0.869 63 L CB 0.042 42.109 42.059 0.014 0.000 1.130 63 L HN 0.393 nan 8.230 nan 0.000 0.474 64 I N 4.737 125.313 120.570 0.011 0.000 2.548 64 I HA 0.288 4.446 4.170 -0.021 0.000 0.287 64 I C -0.660 175.467 176.117 0.018 0.000 1.103 64 I CA -0.505 60.800 61.300 0.007 0.000 1.049 64 I CB 1.794 39.798 38.000 0.007 0.000 1.232 64 I HN 0.553 nan 8.210 nan 0.000 0.429 65 E N 6.993 127.200 120.200 0.012 0.000 2.079 65 E HA 0.384 4.722 4.350 -0.021 0.000 0.252 65 E C -0.621 175.991 176.600 0.019 0.000 0.992 65 E CA -0.360 56.051 56.400 0.018 0.000 0.829 65 E CB 0.920 30.621 29.700 0.002 0.000 1.158 65 E HN 0.473 nan 8.360 nan 0.000 0.435 66 I N 2.010 122.608 120.570 0.047 0.000 2.347 66 I HA -0.012 4.145 4.170 -0.021 0.000 0.294 66 I C 0.573 176.725 176.117 0.057 0.000 1.090 66 I CA -0.459 60.872 61.300 0.052 0.000 1.314 66 I CB 0.462 38.502 38.000 0.067 0.000 1.423 66 I HN 0.647 nan 8.210 nan 0.000 0.503 67 C N 6.572 125.876 119.300 0.006 0.000 3.514 67 C HA -0.171 4.277 4.460 -0.021 0.000 0.286 67 C C 1.607 176.491 174.990 -0.178 0.000 1.302 67 C CA 0.575 59.571 59.018 -0.037 0.000 2.239 67 C CB -2.322 25.427 27.740 0.014 0.000 1.429 67 C HN 1.320 nan 8.230 nan 0.000 0.565 68 G N 2.164 110.858 108.800 -0.177 0.000 2.168 68 G HA2 -0.234 3.714 3.960 -0.021 0.000 0.263 68 G HA3 -0.234 3.714 3.960 -0.021 0.000 0.263 68 G C -0.154 174.508 174.900 -0.396 0.000 0.977 68 G CA 0.790 45.719 45.100 -0.285 0.000 0.659 68 G HN 1.194 nan 8.290 nan 0.000 0.533 69 H N 0.256 119.327 119.070 0.002 0.000 2.727 69 H HA 0.368 4.912 4.556 -0.021 0.000 0.330 69 H C 0.078 175.407 175.328 0.003 0.000 0.986 69 H CA -0.605 55.445 56.048 0.003 0.000 1.251 69 H CB 1.150 30.915 29.762 0.004 0.000 1.493 69 H HN 0.275 nan 8.280 nan 0.000 0.515 70 K N 2.039 122.510 120.400 0.119 0.000 2.258 70 K HA 0.649 4.957 4.320 -0.021 0.000 0.284 70 K C -0.254 176.383 176.600 0.061 0.000 1.051 70 K CA -0.430 55.898 56.287 0.067 0.000 0.923 70 K CB 1.369 33.896 32.500 0.044 0.000 1.046 70 K HN 0.594 nan 8.250 nan 0.000 0.474 71 A N 3.681 126.528 122.820 0.045 0.000 2.527 71 A HA 0.763 5.071 4.320 -0.021 0.000 0.293 71 A C -1.147 176.453 177.584 0.027 0.000 1.117 71 A CA -0.807 51.250 52.037 0.033 0.000 0.723 71 A CB 1.223 20.241 19.000 0.031 0.000 1.313 71 A HN 0.672 nan 8.150 nan 0.000 0.411 72 I N 0.314 120.899 120.570 0.024 0.000 2.619 72 I HA 0.666 4.824 4.170 -0.021 0.000 0.292 72 I C 0.386 176.520 176.117 0.028 0.000 1.100 72 I CA -0.161 61.155 61.300 0.026 0.000 1.043 72 I CB 2.482 40.498 38.000 0.027 0.000 1.239 72 I HN 1.036 nan 8.210 nan 0.000 0.420 73 G N 3.041 111.861 108.800 0.034 0.000 2.490 73 G HA2 0.325 4.272 3.960 -0.021 0.000 0.308 73 G HA3 0.325 4.272 3.960 -0.021 0.000 0.308 73 G C -1.368 173.565 174.900 0.055 0.000 1.286 73 G CA -0.433 44.691 45.100 0.040 0.000 0.825 73 G HN 0.342 nan 8.290 nan 0.000 0.479 74 T N 0.602 115.191 114.554 0.059 0.000 2.794 74 T HA 0.528 4.865 4.350 -0.021 0.000 0.296 74 T C -0.013 174.735 174.700 0.079 0.000 0.949 74 T CA -0.108 62.042 62.100 0.083 0.000 1.101 74 T CB 1.377 70.289 68.868 0.074 0.000 0.905 74 T HN 0.477 nan 8.240 nan 0.000 0.516 75 V N 4.677 124.655 119.914 0.107 0.000 2.667 75 V HA 0.580 4.687 4.120 -0.021 0.000 0.308 75 V C -0.224 175.943 176.094 0.122 0.000 1.048 75 V CA -0.931 61.410 62.300 0.069 0.000 0.928 75 V CB 1.825 33.648 31.823 -0.001 0.000 1.004 75 V HN 0.721 nan 8.190 nan 0.000 0.444 76 L N 3.692 124.960 121.223 0.075 0.000 2.381 76 L HA 0.748 5.075 4.340 -0.021 0.000 0.268 76 L C -1.119 175.770 176.870 0.032 0.000 0.997 76 L CA -0.835 54.061 54.840 0.093 0.000 0.818 76 L CB 2.228 44.330 42.059 0.071 0.000 1.310 76 L HN 0.320 nan 8.230 nan 0.000 0.416 77 V N 1.324 121.255 119.914 0.028 0.000 2.588 77 V HA 0.965 5.073 4.120 -0.021 0.000 0.304 77 V C 0.219 176.278 176.094 -0.058 0.000 1.042 77 V CA -0.249 62.026 62.300 -0.042 0.000 0.877 77 V CB 1.430 33.198 31.823 -0.093 0.000 0.996 77 V HN 1.003 nan 8.190 nan 0.000 0.425 78 G N 4.245 113.010 108.800 -0.059 0.000 2.494 78 G HA2 0.480 4.428 3.960 -0.021 0.000 0.308 78 G HA3 0.480 4.428 3.960 -0.021 0.000 0.308 78 G C -3.020 171.846 174.900 -0.057 0.000 1.263 78 G CA -0.484 44.578 45.100 -0.063 0.000 0.840 78 G HN 0.417 nan 8.290 nan 0.000 0.479 79 P HA 0.163 nan 4.420 nan 0.000 0.232 79 P C 0.041 177.315 177.300 -0.044 0.000 1.738 79 P CA 0.504 63.572 63.100 -0.054 0.000 0.948 79 P CB -0.263 31.398 31.700 -0.064 0.000 1.943 80 T N 0.978 115.509 114.554 -0.037 0.000 2.837 80 T HA 0.361 4.698 4.350 -0.021 0.000 0.285 80 T C -1.492 173.192 174.700 -0.028 0.000 0.984 80 T CA -1.983 60.099 62.100 -0.029 0.000 1.049 80 T CB 1.006 69.860 68.868 -0.023 0.000 0.947 80 T HN -0.056 nan 8.240 nan 0.000 0.472 81 P HA 0.043 nan 4.420 nan 0.000 0.215 81 P C 0.181 177.470 177.300 -0.020 0.000 1.157 81 P CA 0.539 63.626 63.100 -0.022 0.000 0.859 81 P CB -0.001 31.688 31.700 -0.019 0.000 0.786 82 V N -3.976 115.927 119.914 -0.018 0.000 3.019 82 V HA 0.519 4.626 4.120 -0.021 0.000 0.317 82 V C -0.373 175.711 176.094 -0.017 0.000 1.094 82 V CA -1.268 61.022 62.300 -0.016 0.000 1.000 82 V CB 1.663 33.478 31.823 -0.013 0.000 1.060 82 V HN -0.187 nan 8.190 nan 0.000 0.443 83 N N 1.716 120.405 118.700 -0.017 0.000 2.514 83 N HA 0.551 5.279 4.740 -0.021 0.000 0.277 83 N C -0.894 174.608 175.510 -0.013 0.000 1.126 83 N CA 0.034 53.073 53.050 -0.018 0.000 0.978 83 N CB 1.401 39.876 38.487 -0.019 0.000 1.106 83 N HN 0.692 nan 8.380 nan 0.000 0.461 84 I N 3.017 123.580 120.570 -0.011 0.000 2.447 84 I HA 0.296 4.454 4.170 -0.021 0.000 0.287 84 I C -0.404 175.711 176.117 -0.003 0.000 1.023 84 I CA -0.680 60.617 61.300 -0.006 0.000 1.083 84 I CB 1.933 39.930 38.000 -0.005 0.000 1.245 84 I HN 0.169 nan 8.210 nan 0.000 0.434 85 I N 5.580 126.149 120.570 -0.001 0.000 2.306 85 I HA 0.328 4.486 4.170 -0.021 0.000 0.288 85 I C 0.927 177.046 176.117 0.003 0.000 1.036 85 I CA 0.116 61.417 61.300 0.003 0.000 1.221 85 I CB 0.562 38.566 38.000 0.006 0.000 1.385 85 I HN 0.640 nan 8.210 nan 0.000 0.472 86 G N 6.009 114.812 108.800 0.006 0.000 2.510 86 G HA2 0.289 4.237 3.960 -0.021 0.000 0.280 86 G HA3 0.289 4.237 3.960 -0.021 0.000 0.280 86 G C 0.896 175.800 174.900 0.006 0.000 1.386 86 G CA -0.442 44.661 45.100 0.005 0.000 1.047 86 G HN 0.554 nan 8.290 nan 0.000 0.527 87 R N 0.260 120.763 120.500 0.005 0.000 2.189 87 R HA -0.081 4.247 4.340 -0.021 0.000 0.218 87 R C 2.232 178.536 176.300 0.007 0.000 1.074 87 R CA 0.949 57.052 56.100 0.004 0.000 0.991 87 R CB -0.165 30.137 30.300 0.003 0.000 0.883 87 R HN 0.698 nan 8.270 nan 0.000 0.457 88 N N 1.091 119.798 118.700 0.011 0.000 2.430 88 N HA -0.179 4.549 4.740 -0.021 0.000 0.186 88 N C 1.411 176.928 175.510 0.013 0.000 1.032 88 N CA 1.257 54.315 53.050 0.014 0.000 0.893 88 N CB -0.017 38.482 38.487 0.020 0.000 0.957 88 N HN 0.305 nan 8.380 nan 0.000 0.442 89 L N -0.360 120.870 121.223 0.011 0.000 2.547 89 L HA 0.227 4.554 4.340 -0.021 0.000 0.218 89 L C 2.356 179.229 176.870 0.005 0.000 1.048 89 L CA -0.042 54.804 54.840 0.010 0.000 0.859 89 L CB -0.106 41.961 42.059 0.014 0.000 1.128 89 L HN -0.047 nan 8.230 nan 0.000 0.483 90 L N 0.498 121.723 121.223 0.003 0.000 2.089 90 L HA -0.257 4.071 4.340 -0.021 0.000 0.213 90 L C 2.751 179.615 176.870 -0.010 0.000 1.079 90 L CA 2.184 57.023 54.840 -0.002 0.000 0.758 90 L CB -1.018 41.040 42.059 -0.001 0.000 0.891 90 L HN 0.494 nan 8.230 nan 0.000 0.433 91 T N -3.859 110.691 114.554 -0.007 0.000 2.821 91 T HA -0.225 4.113 4.350 -0.021 0.000 0.267 91 T C 1.760 176.449 174.700 -0.018 0.000 1.046 91 T CA 0.899 62.992 62.100 -0.010 0.000 1.139 91 T CB -0.274 68.591 68.868 -0.004 0.000 0.871 91 T HN 0.363 nan 8.240 nan 0.000 0.454 92 Q N 0.894 120.686 119.800 -0.013 0.000 2.226 92 Q HA 0.023 4.350 4.340 -0.021 0.000 0.204 92 Q C 2.021 177.997 176.000 -0.039 0.000 0.975 92 Q CA 1.323 57.116 55.803 -0.016 0.000 0.866 92 Q CB -0.389 28.348 28.738 -0.002 0.000 0.915 92 Q HN 0.858 nan 8.270 nan 0.000 0.440 93 I N -4.428 116.109 120.570 -0.055 0.000 3.889 93 I HA 0.399 4.557 4.170 -0.021 0.000 0.332 93 I C 0.662 176.694 176.117 -0.142 0.000 1.493 93 I CA 0.118 61.342 61.300 -0.127 0.000 1.158 93 I CB -0.110 37.829 38.000 -0.103 0.000 1.117 93 I HN 0.057 nan 8.210 nan 0.000 0.411 94 G N 1.926 110.676 108.800 -0.084 0.000 2.341 94 G HA2 -0.339 3.609 3.960 -0.021 0.000 0.292 94 G HA3 -0.339 3.609 3.960 -0.021 0.000 0.292 94 G C 0.266 175.136 174.900 -0.051 0.000 1.021 94 G CA 0.333 45.394 45.100 -0.065 0.000 0.905 94 G HN 0.671 nan 8.290 nan 0.000 0.508 95 C N 1.832 121.110 119.300 -0.038 0.000 2.585 95 C HA 0.749 5.197 4.460 -0.021 0.000 0.406 95 C C 1.150 176.136 174.990 -0.006 0.000 1.312 95 C CA 0.492 59.498 59.018 -0.018 0.000 1.924 95 C CB -0.550 27.184 27.740 -0.010 0.000 2.578 95 C HN 1.008 nan 8.230 nan 0.000 0.580 96 T N 4.953 119.510 114.554 0.003 0.000 2.876 96 T HA 0.556 4.893 4.350 -0.021 0.000 0.289 96 T C -0.770 173.946 174.700 0.027 0.000 1.014 96 T CA -0.838 61.271 62.100 0.015 0.000 0.986 96 T CB 1.364 70.243 68.868 0.017 0.000 1.021 96 T HN 0.572 nan 8.240 nan 0.000 0.458 97 L N 2.570 123.815 121.223 0.037 0.000 2.326 97 L HA 0.603 4.931 4.340 -0.021 0.000 0.278 97 L C -0.051 176.885 176.870 0.109 0.000 1.092 97 L CA -0.012 54.858 54.840 0.049 0.000 0.810 97 L CB 0.579 42.657 42.059 0.031 0.000 1.153 97 L HN 0.963 nan 8.230 nan 0.000 0.439 98 N N 3.412 122.198 118.700 0.143 0.000 2.308 98 N HA 0.691 5.419 4.740 -0.021 0.000 0.283 98 N C -1.612 174.096 175.510 0.329 0.000 1.105 98 N CA -0.520 52.653 53.050 0.205 0.000 0.840 98 N CB 1.634 40.179 38.487 0.097 0.000 1.633 98 N HN 0.443 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.515 4.527 -0.021 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574