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_B 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 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 0.417 120.238 119.800 0.035 0.000 2.256 2 Q HA 0.693 5.034 4.340 0.000 0.000 0.257 2 Q C -0.970 175.056 176.000 0.042 0.000 0.936 2 Q CA -0.710 55.116 55.803 0.038 0.000 0.903 2 Q CB 1.023 29.787 28.738 0.043 0.000 1.263 2 Q HN 0.365 nan 8.270 nan 0.000 0.440 3 I N 3.474 124.069 120.570 0.042 0.000 2.439 3 I HA 0.247 4.418 4.170 0.000 0.000 0.285 3 I C 0.301 176.454 176.117 0.060 0.000 1.021 3 I CA -0.789 60.539 61.300 0.047 0.000 1.091 3 I CB 1.852 39.868 38.000 0.026 0.000 1.242 3 I HN 0.684 nan 8.210 nan 0.000 0.439 4 T N 3.373 117.989 114.554 0.103 0.000 2.816 4 T HA 0.476 4.826 4.350 0.000 0.000 0.282 4 T C 0.503 175.250 174.700 0.078 0.000 0.993 4 T CA -0.556 61.629 62.100 0.143 0.000 0.994 4 T CB 1.282 70.360 68.868 0.349 0.000 1.025 4 T HN 0.495 nan 8.240 nan 0.000 0.529 5 L N -0.093 121.092 121.223 -0.064 0.000 2.872 5 L HA 0.322 4.662 4.340 0.000 0.000 0.245 5 L C 0.778 177.537 176.870 -0.185 0.000 1.211 5 L CA -0.547 54.208 54.840 -0.141 0.000 1.013 5 L CB -0.292 41.640 42.059 -0.212 0.000 1.326 5 L HN 0.749 nan 8.230 nan 0.000 0.525 6 W N 0.686 121.979 121.300 -0.012 0.000 2.961 6 W HA 0.054 4.714 4.660 -0.000 0.000 0.240 6 W C 0.909 177.421 176.519 -0.011 0.000 1.305 6 W CA 0.148 57.486 57.345 -0.011 0.000 1.465 6 W CB -0.073 29.383 29.460 -0.008 0.000 1.135 6 W HN 0.226 nan 8.180 nan 0.000 0.688 7 Q N -0.882 119.006 119.800 0.146 0.000 2.511 7 Q HA 0.332 4.672 4.340 0.000 0.000 0.289 7 Q C -0.325 175.695 176.000 0.035 0.000 1.021 7 Q CA -1.237 54.617 55.803 0.085 0.000 0.785 7 Q CB 1.931 30.724 28.738 0.091 0.000 1.472 7 Q HN -0.151 nan 8.270 nan 0.000 0.411 8 R N 2.210 122.722 120.500 0.018 0.000 2.484 8 R HA 0.101 4.441 4.340 0.000 0.000 0.293 8 R C -1.956 174.347 176.300 0.004 0.000 1.023 8 R CA -1.070 55.031 56.100 0.000 0.000 1.037 8 R CB -0.066 30.232 30.300 -0.003 0.000 0.951 8 R HN 0.259 nan 8.270 nan 0.000 0.418 9 P HA 0.003 nan 4.420 nan 0.000 0.244 9 P C -0.684 176.614 177.300 -0.004 0.000 1.723 9 P CA 0.354 63.453 63.100 -0.002 0.000 1.110 9 P CB 0.053 31.746 31.700 -0.013 0.000 1.972 10 L N 2.289 123.513 121.223 0.002 0.000 2.312 10 L HA 0.543 4.883 4.340 0.000 0.000 0.281 10 L C 0.603 177.475 176.870 0.003 0.000 1.070 10 L CA -0.608 54.232 54.840 -0.000 0.000 0.805 10 L CB 1.752 43.812 42.059 0.002 0.000 1.174 10 L HN 0.055 nan 8.230 nan 0.000 0.434 11 V N 1.434 121.348 119.914 -0.000 0.000 3.159 11 V HA 0.547 4.667 4.120 0.000 0.000 0.308 11 V C -0.413 175.683 176.094 0.004 0.000 1.190 11 V CA -0.423 61.880 62.300 0.005 0.000 1.037 11 V CB 2.963 34.787 31.823 0.002 0.000 1.060 11 V HN 0.858 nan 8.190 nan 0.000 0.437 12 T N 3.262 117.822 114.554 0.011 0.000 2.767 12 T HA 0.694 5.044 4.350 0.000 0.000 0.288 12 T C -0.342 174.365 174.700 0.013 0.000 0.963 12 T CA -0.341 61.764 62.100 0.009 0.000 1.019 12 T CB 0.585 69.459 68.868 0.010 0.000 0.923 12 T HN 0.891 nan 8.240 nan 0.000 0.468 13 I N -0.283 120.290 120.570 0.004 0.000 2.910 13 I HA 0.744 4.914 4.170 0.000 0.000 0.310 13 I C -0.521 175.596 176.117 -0.000 0.000 1.043 13 I CA -1.464 59.839 61.300 0.005 0.000 1.053 13 I CB 2.178 40.176 38.000 -0.003 0.000 1.242 13 I HN 0.595 nan 8.210 nan 0.000 0.452 14 K N 4.461 124.862 120.400 0.001 0.000 2.376 14 K HA 0.699 5.020 4.320 0.000 0.000 0.257 14 K C -1.782 174.811 176.600 -0.012 0.000 0.939 14 K CA -0.702 55.582 56.287 -0.005 0.000 0.809 14 K CB 2.144 34.645 32.500 0.000 0.000 1.121 14 K HN 0.835 nan 8.250 nan 0.000 0.425 15 I N 2.541 123.097 120.570 -0.023 0.000 2.649 15 I HA 0.327 4.497 4.170 0.000 0.000 0.289 15 I C 0.172 176.262 176.117 -0.045 0.000 1.222 15 I CA 0.138 61.417 61.300 -0.035 0.000 1.046 15 I CB 1.738 39.709 38.000 -0.048 0.000 1.272 15 I HN 0.873 nan 8.210 nan 0.000 0.425 16 G N 4.511 113.285 108.800 -0.042 0.000 2.198 16 G HA2 -0.112 3.848 3.960 0.000 0.000 0.260 16 G HA3 -0.112 3.848 3.960 0.000 0.000 0.260 16 G C 1.038 175.921 174.900 -0.029 0.000 1.025 16 G CA 0.417 45.491 45.100 -0.043 0.000 0.769 16 G HN 2.179 nan 8.290 nan 0.000 0.507 17 G N -2.010 106.778 108.800 -0.020 0.000 2.143 17 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 17 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 17 G C 0.117 175.007 174.900 -0.016 0.000 0.991 17 G CA 1.238 46.329 45.100 -0.014 0.000 0.689 17 G HN 1.278 nan 8.290 nan 0.000 0.522 18 Q N -0.940 118.847 119.800 -0.022 0.000 2.387 18 Q HA 0.761 5.101 4.340 0.000 0.000 0.273 18 Q C -0.131 175.857 176.000 -0.020 0.000 1.089 18 Q CA -0.915 54.875 55.803 -0.023 0.000 0.824 18 Q CB 2.104 30.823 28.738 -0.031 0.000 1.367 18 Q HN 0.286 nan 8.270 nan 0.000 0.443 19 L N 1.449 122.662 121.223 -0.016 0.000 2.317 19 L HA 0.616 4.956 4.340 0.000 0.000 0.281 19 L C -0.169 176.692 176.870 -0.015 0.000 1.024 19 L CA -0.501 54.331 54.840 -0.013 0.000 0.810 19 L CB 1.135 43.189 42.059 -0.008 0.000 1.240 19 L HN 0.503 nan 8.230 nan 0.000 0.427 20 K N 1.475 121.867 120.400 -0.014 0.000 2.250 20 K HA 0.541 4.861 4.320 0.000 0.000 0.261 20 K C -1.283 175.310 176.600 -0.011 0.000 1.047 20 K CA -0.958 55.320 56.287 -0.016 0.000 0.884 20 K CB 2.253 34.739 32.500 -0.023 0.000 1.476 20 K HN 0.431 nan 8.250 nan 0.000 0.445 21 E N 0.465 120.657 120.200 -0.012 0.000 2.244 21 E HA 0.468 4.818 4.350 0.000 0.000 0.260 21 E C -1.723 174.869 176.600 -0.013 0.000 0.884 21 E CA -0.546 55.849 56.400 -0.009 0.000 0.777 21 E CB 1.994 31.690 29.700 -0.007 0.000 1.197 21 E HN 0.570 nan 8.360 nan 0.000 0.416 22 A N 3.906 126.719 122.820 -0.012 0.000 2.355 22 A HA 0.554 4.874 4.320 0.000 0.000 0.324 22 A C -0.948 176.627 177.584 -0.015 0.000 1.117 22 A CA -0.672 51.356 52.037 -0.016 0.000 0.785 22 A CB 0.944 19.933 19.000 -0.018 0.000 1.254 22 A HN 0.677 nan 8.150 nan 0.000 0.453 23 L N 2.182 123.394 121.223 -0.018 0.000 2.305 23 L HA 0.373 4.713 4.340 0.000 0.000 0.281 23 L C -1.071 175.785 176.870 -0.022 0.000 1.085 23 L CA -0.868 53.961 54.840 -0.019 0.000 0.813 23 L CB 0.734 42.781 42.059 -0.021 0.000 1.157 23 L HN 0.633 nan 8.230 nan 0.000 0.436 24 L N 5.108 126.317 121.223 -0.023 0.000 2.385 24 L HA 0.209 4.549 4.340 0.000 0.000 0.281 24 L C -0.249 176.604 176.870 -0.029 0.000 1.106 24 L CA 0.562 55.386 54.840 -0.027 0.000 0.856 24 L CB 0.295 42.337 42.059 -0.028 0.000 1.186 24 L HN 0.457 nan 8.230 nan 0.000 0.453 25 D N 1.078 121.461 120.400 -0.029 0.000 2.462 25 D HA 0.204 4.844 4.640 0.000 0.000 0.245 25 D C 1.073 177.354 176.300 -0.031 0.000 1.122 25 D CA -0.174 53.807 54.000 -0.032 0.000 0.864 25 D CB 1.262 42.044 40.800 -0.032 0.000 1.098 25 D HN 0.610 nan 8.370 nan 0.000 0.541 26 T N -0.221 114.314 114.554 -0.033 0.000 3.055 26 T HA 0.059 4.410 4.350 0.000 0.000 0.265 26 T C 1.719 176.401 174.700 -0.030 0.000 1.111 26 T CA 0.495 62.577 62.100 -0.029 0.000 1.118 26 T CB 0.125 68.976 68.868 -0.029 0.000 0.909 26 T HN 0.313 nan 8.240 nan 0.000 0.501 27 G N 0.737 109.515 108.800 -0.036 0.000 2.920 27 G HA2 0.488 4.448 3.960 0.000 0.000 0.208 27 G HA3 0.488 4.448 3.960 0.000 0.000 0.208 27 G C 0.427 175.305 174.900 -0.037 0.000 1.159 27 G CA 0.035 45.112 45.100 -0.038 0.000 0.784 27 G HN 0.800 nan 8.290 nan 0.000 0.535 28 A N 0.338 123.138 122.820 -0.033 0.000 2.288 28 A HA 0.563 4.884 4.320 0.000 0.000 0.320 28 A C 0.468 178.036 177.584 -0.026 0.000 1.217 28 A CA -0.511 51.507 52.037 -0.033 0.000 0.840 28 A CB 1.010 19.991 19.000 -0.031 0.000 1.179 28 A HN 0.029 nan 8.150 nan 0.000 0.504 29 D N 0.789 121.173 120.400 -0.026 0.000 2.194 29 D HA 0.008 4.648 4.640 0.000 0.000 0.204 29 D C 0.140 176.433 176.300 -0.012 0.000 0.964 29 D CA 1.406 55.395 54.000 -0.018 0.000 0.846 29 D CB 0.307 41.096 40.800 -0.019 0.000 0.962 29 D HN 0.642 nan 8.370 nan 0.000 0.490 30 D N -0.647 119.745 120.400 -0.014 0.000 2.553 30 D HA 0.311 4.951 4.640 0.000 0.000 0.249 30 D C -0.429 175.866 176.300 -0.007 0.000 1.062 30 D CA -0.369 53.628 54.000 -0.005 0.000 1.085 30 D CB 1.641 42.441 40.800 0.000 0.000 1.350 30 D HN -0.254 nan 8.370 nan 0.000 0.575 31 T N 0.548 115.102 114.554 0.000 0.000 2.779 31 T HA 0.426 4.777 4.350 0.000 0.000 0.280 31 T C -0.631 174.067 174.700 -0.002 0.000 0.987 31 T CA -0.540 61.558 62.100 -0.004 0.000 0.966 31 T CB 1.431 70.298 68.868 -0.002 0.000 0.933 31 T HN 0.121 nan 8.240 nan 0.000 0.442 32 V N 5.992 125.899 119.914 -0.012 0.000 2.588 32 V HA 0.724 4.844 4.120 0.000 0.000 0.304 32 V C -1.405 174.673 176.094 -0.025 0.000 1.042 32 V CA -0.780 61.511 62.300 -0.014 0.000 0.877 32 V CB 1.278 33.090 31.823 -0.017 0.000 0.996 32 V HN 0.782 nan 8.190 nan 0.000 0.425 33 L N 4.724 125.926 121.223 -0.034 0.000 2.341 33 L HA 0.640 4.980 4.340 0.000 0.000 0.267 33 L C 0.108 176.948 176.870 -0.050 0.000 1.009 33 L CA -0.912 53.901 54.840 -0.045 0.000 0.819 33 L CB 2.196 44.218 42.059 -0.061 0.000 1.323 33 L HN 0.600 nan 8.230 nan 0.000 0.425 34 E N 0.547 120.719 120.200 -0.047 0.000 2.418 34 E HA -0.019 4.332 4.350 0.000 0.000 0.261 34 E C -0.482 176.082 176.600 -0.061 0.000 1.070 34 E CA -0.285 56.088 56.400 -0.046 0.000 0.931 34 E CB 0.492 30.169 29.700 -0.038 0.000 0.954 34 E HN 0.342 nan 8.360 nan 0.000 0.439 35 E N 2.501 122.666 120.200 -0.059 0.000 2.694 35 E HA -0.062 4.288 4.350 0.000 0.000 0.250 35 E C -0.684 175.872 176.600 -0.074 0.000 0.963 35 E CA 0.807 57.164 56.400 -0.072 0.000 0.949 35 E CB 0.014 29.678 29.700 -0.060 0.000 0.911 35 E HN 0.436 nan 8.360 nan 0.000 0.500 36 M N 1.442 120.984 119.600 -0.097 0.000 2.644 36 M HA 0.453 4.933 4.480 0.000 0.000 0.273 36 M C -0.933 175.301 176.300 -0.111 0.000 1.253 36 M CA -0.955 54.288 55.300 -0.095 0.000 0.852 36 M CB 1.778 34.317 32.600 -0.102 0.000 1.708 36 M HN 0.267 nan 8.290 nan 0.000 0.471 37 S N 1.675 117.324 115.700 -0.085 0.000 2.474 37 S HA 0.669 5.140 4.470 0.000 0.000 0.276 37 S C -0.826 173.713 174.600 -0.102 0.000 1.227 37 S CA -0.582 57.577 58.200 -0.068 0.000 1.050 37 S CB 0.664 63.844 63.200 -0.032 0.000 0.939 37 S HN 0.627 nan 8.310 nan 0.000 0.490 38 L N 4.471 125.623 121.223 -0.118 0.000 2.410 38 L HA 0.649 4.989 4.340 0.000 0.000 0.270 38 L C -2.314 174.581 176.870 0.042 0.000 0.983 38 L CA -1.709 53.022 54.840 -0.183 0.000 0.822 38 L CB 1.937 43.591 42.059 -0.676 0.000 1.285 38 L HN 0.604 nan 8.230 nan 0.000 0.409 39 P HA 0.606 nan 4.420 nan 0.000 0.277 39 P C -0.207 177.246 177.300 0.254 0.000 1.240 39 P CA 0.059 63.246 63.100 0.145 0.000 0.798 39 P CB 1.350 33.098 31.700 0.080 0.000 0.979 40 G N 1.118 110.053 108.800 0.225 0.000 2.661 40 G HA2 -0.074 3.886 3.960 0.000 0.000 0.685 40 G HA3 -0.074 3.886 3.960 0.000 0.000 0.685 40 G C -0.945 174.084 174.900 0.215 0.000 1.298 40 G CA -0.943 44.281 45.100 0.206 0.000 0.855 40 G HN 0.691 nan 8.290 nan 0.000 0.560 41 R N -0.157 120.392 120.500 0.082 0.000 2.543 41 R HA 0.797 5.138 4.340 0.000 0.000 0.268 41 R C 0.840 177.058 176.300 -0.138 0.000 1.067 41 R CA 0.183 56.257 56.100 -0.043 0.000 1.142 41 R CB 0.553 30.780 30.300 -0.121 0.000 1.110 41 R HN 0.786 nan 8.270 nan 0.000 0.549 42 W N -0.994 120.083 121.300 -0.371 0.000 3.429 42 W HA 0.660 5.321 4.660 0.001 0.000 0.355 42 W C -1.402 174.955 176.519 -0.270 0.000 1.131 42 W CA -0.927 56.088 57.345 -0.550 0.000 1.031 42 W CB 0.727 29.644 29.460 -0.905 0.000 1.534 42 W HN 0.249 nan 8.180 nan 0.000 0.605 43 K N 1.563 122.059 120.400 0.160 0.000 2.565 43 K HA 0.288 4.608 4.320 0.000 0.000 0.251 43 K C -2.732 174.060 176.600 0.320 0.000 0.956 43 K CA -1.669 54.647 56.287 0.048 0.000 0.809 43 K CB 2.978 35.470 32.500 -0.012 0.000 1.267 43 K HN -0.028 nan 8.250 nan 0.000 0.438 44 P HA 0.039 nan 4.420 nan 0.000 0.269 44 P C -1.047 176.359 177.300 0.176 0.000 1.209 44 P CA 0.060 63.358 63.100 0.329 0.000 0.776 44 P CB 0.978 32.822 31.700 0.241 0.000 0.876 45 K N 1.993 122.486 120.400 0.155 0.000 2.607 45 K HA 0.545 4.865 4.320 0.000 0.000 0.287 45 K C -1.498 175.169 176.600 0.111 0.000 0.996 45 K CA -0.779 55.575 56.287 0.113 0.000 0.876 45 K CB 1.616 34.176 32.500 0.099 0.000 1.496 45 K HN 0.390 nan 8.250 nan 0.000 0.415 46 M N 4.178 123.850 119.600 0.120 0.000 2.327 46 M HA 0.466 4.946 4.480 0.000 0.000 0.298 46 M C -0.567 175.817 176.300 0.139 0.000 1.065 46 M CA -0.898 54.500 55.300 0.163 0.000 0.916 46 M CB 1.819 34.561 32.600 0.238 0.000 1.630 46 M HN 0.517 nan 8.290 nan 0.000 0.442 47 I N -0.743 119.863 120.570 0.060 0.000 2.530 47 I HA 0.959 5.129 4.170 0.000 0.000 0.297 47 I C -0.138 175.764 176.117 -0.359 0.000 1.011 47 I CA -0.793 60.453 61.300 -0.091 0.000 1.107 47 I CB 2.064 40.022 38.000 -0.071 0.000 1.285 47 I HN 0.723 nan 8.210 nan 0.000 0.436 48 G N 3.664 112.054 108.800 -0.684 0.000 2.522 48 G HA2 0.604 4.565 3.960 0.000 0.000 0.318 48 G HA3 0.604 4.565 3.960 0.000 0.000 0.318 48 G C -0.104 174.475 174.900 -0.534 0.000 1.192 48 G CA -0.439 43.950 45.100 -1.186 0.000 0.988 48 G HN 1.034 nan 8.290 nan 0.000 0.480 49 G N 1.237 109.834 108.800 -0.339 0.000 2.641 49 G HA2 0.389 4.350 3.960 0.000 0.000 0.239 49 G HA3 0.389 4.350 3.960 0.000 0.000 0.239 49 G C 0.923 175.747 174.900 -0.127 0.000 1.402 49 G CA -0.593 44.400 45.100 -0.179 0.000 1.046 49 G HN 0.397 nan 8.290 nan 0.000 0.565 50 I N 0.553 121.079 120.570 -0.073 0.000 2.252 50 I HA 0.022 4.192 4.170 0.000 0.000 0.245 50 I C 2.724 178.831 176.117 -0.017 0.000 1.102 50 I CA 1.973 63.248 61.300 -0.042 0.000 1.385 50 I CB -0.228 37.752 38.000 -0.033 0.000 1.064 50 I HN 0.462 nan 8.210 nan 0.000 0.414 51 G N -1.159 107.635 108.800 -0.011 0.000 2.712 51 G HA2 0.446 4.406 3.960 0.000 0.000 0.212 51 G HA3 0.446 4.406 3.960 0.000 0.000 0.212 51 G C 0.759 175.690 174.900 0.052 0.000 1.142 51 G CA 0.610 45.720 45.100 0.016 0.000 0.789 51 G HN 0.721 nan 8.290 nan 0.000 0.535 52 G N -1.051 107.783 108.800 0.055 0.000 2.347 52 G HA2 0.274 4.234 3.960 0.000 0.000 0.224 52 G HA3 0.274 4.234 3.960 0.000 0.000 0.224 52 G C -1.264 173.730 174.900 0.157 0.000 1.318 52 G CA -0.926 44.292 45.100 0.196 0.000 1.016 52 G HN 0.077 nan 8.290 nan 0.000 0.469 53 F N 0.807 120.758 119.950 0.002 0.000 2.557 53 F HA 0.887 5.413 4.527 -0.001 0.000 0.336 53 F C 0.866 176.668 175.800 0.004 0.000 1.058 53 F CA -0.788 57.215 58.000 0.004 0.000 0.988 53 F CB 1.748 40.752 39.000 0.007 0.000 1.275 53 F HN 0.647 nan 8.300 nan 0.000 0.488 54 I N -1.579 119.100 120.570 0.182 0.000 2.827 54 I HA 0.521 4.692 4.170 0.000 0.000 0.298 54 I C -1.598 174.579 176.117 0.099 0.000 1.235 54 I CA -1.133 60.228 61.300 0.102 0.000 1.021 54 I CB 2.563 40.589 38.000 0.043 0.000 1.259 54 I HN 0.387 nan 8.210 nan 0.000 0.427 55 K N 4.875 125.318 120.400 0.072 0.000 2.263 55 K HA 0.530 4.850 4.320 0.000 0.000 0.282 55 K C -0.327 176.294 176.600 0.036 0.000 1.089 55 K CA -0.572 55.756 56.287 0.068 0.000 0.907 55 K CB 1.570 34.108 32.500 0.063 0.000 1.148 55 K HN 0.568 nan 8.250 nan 0.000 0.470 56 V N 0.244 120.183 119.914 0.042 0.000 3.177 56 V HA 0.576 4.696 4.120 0.000 0.000 0.319 56 V C -0.418 175.687 176.094 0.018 0.000 1.125 56 V CA -1.285 61.020 62.300 0.009 0.000 1.029 56 V CB 1.698 33.533 31.823 0.021 0.000 1.119 56 V HN 0.621 nan 8.190 nan 0.000 0.452 57 R N 1.162 121.640 120.500 -0.037 0.000 2.387 57 R HA 0.467 4.808 4.340 0.000 0.000 0.314 57 R C -0.749 175.636 176.300 0.142 0.000 0.958 57 R CA -0.478 55.609 56.100 -0.022 0.000 0.846 57 R CB 1.881 31.844 30.300 -0.561 0.000 1.147 57 R HN 0.873 nan 8.270 nan 0.000 0.447 58 Q N 3.086 122.997 119.800 0.185 0.000 2.314 58 Q HA 0.169 4.509 4.340 0.000 0.000 0.257 58 Q C -1.415 174.641 176.000 0.094 0.000 0.975 58 Q CA -0.215 55.678 55.803 0.151 0.000 0.933 58 Q CB 0.589 29.394 28.738 0.113 0.000 1.195 58 Q HN 0.503 nan 8.270 nan 0.000 0.426 59 Y N 2.754 123.116 120.300 0.103 0.000 2.335 59 Y HA 0.291 4.841 4.550 0.000 0.000 0.338 59 Y C -0.591 175.348 175.900 0.065 0.000 0.977 59 Y CA -0.715 57.444 58.100 0.099 0.000 1.114 59 Y CB 1.613 40.114 38.460 0.068 0.000 1.182 59 Y HN 0.654 nan 8.280 nan 0.000 0.463 60 D N 1.814 122.322 120.400 0.179 0.000 2.272 60 D HA 0.297 4.937 4.640 0.000 0.000 0.247 60 D C -0.546 175.825 176.300 0.118 0.000 0.990 60 D CA -0.280 53.789 54.000 0.117 0.000 0.931 60 D CB 0.833 41.675 40.800 0.069 0.000 1.195 60 D HN 0.303 nan 8.370 nan 0.000 0.477 61 Q N 0.012 119.862 119.800 0.083 0.000 2.453 61 Q HA -0.151 4.189 4.340 0.000 0.000 0.294 61 Q C -0.900 175.146 176.000 0.077 0.000 1.295 61 Q CA 0.660 56.505 55.803 0.070 0.000 0.853 61 Q CB -1.143 27.632 28.738 0.062 0.000 1.193 61 Q HN 0.383 nan 8.270 nan 0.000 0.461 62 I N 0.912 121.529 120.570 0.077 0.000 2.339 62 I HA 0.260 4.430 4.170 0.000 0.000 0.290 62 I C 0.646 176.780 176.117 0.029 0.000 0.994 62 I CA -1.202 60.131 61.300 0.055 0.000 1.191 62 I CB 1.095 39.122 38.000 0.045 0.000 1.343 62 I HN 0.171 nan 8.210 nan 0.000 0.458 63 L N 8.439 129.673 121.223 0.020 0.000 2.313 63 L HA 0.456 4.797 4.340 0.000 0.000 0.282 63 L C -0.478 176.394 176.870 0.005 0.000 1.092 63 L CA 0.531 55.380 54.840 0.015 0.000 0.831 63 L CB 0.132 42.200 42.059 0.016 0.000 1.159 63 L HN 0.376 nan 8.230 nan 0.000 0.442 64 I N 4.585 125.160 120.570 0.009 0.000 2.509 64 I HA 0.350 4.520 4.170 0.000 0.000 0.293 64 I C -0.463 175.664 176.117 0.018 0.000 1.020 64 I CA -0.630 60.673 61.300 0.004 0.000 1.088 64 I CB 2.041 40.040 38.000 -0.001 0.000 1.267 64 I HN 0.612 nan 8.210 nan 0.000 0.430 65 E N 6.879 127.090 120.200 0.019 0.000 2.173 65 E HA 0.414 4.764 4.350 0.000 0.000 0.249 65 E C -1.020 175.609 176.600 0.048 0.000 0.923 65 E CA -0.496 55.927 56.400 0.037 0.000 0.754 65 E CB 0.758 30.474 29.700 0.027 0.000 1.177 65 E HN 0.460 nan 8.360 nan 0.000 0.430 66 I N 3.831 124.439 120.570 0.063 0.000 2.396 66 I HA 0.037 4.207 4.170 0.000 0.000 0.289 66 I C 0.631 176.828 176.117 0.134 0.000 1.056 66 I CA -0.529 60.802 61.300 0.052 0.000 1.365 66 I CB 0.933 38.931 38.000 -0.003 0.000 1.407 66 I HN 0.726 nan 8.210 nan 0.000 0.509 67 C N 6.462 125.826 119.300 0.107 0.000 3.744 67 C HA -0.218 4.242 4.460 0.000 0.000 0.288 67 C C 1.617 176.760 174.990 0.254 0.000 1.423 67 C CA 0.821 59.931 59.018 0.154 0.000 2.060 67 C CB -2.389 25.433 27.740 0.136 0.000 1.337 67 C HN 1.297 nan 8.230 nan 0.000 0.640 68 G N -0.034 108.847 108.800 0.135 0.000 2.812 68 G HA2 -0.242 3.719 3.960 0.000 0.000 0.219 68 G HA3 -0.242 3.719 3.960 0.000 0.000 0.219 68 G C -0.169 174.739 174.900 0.013 0.000 1.275 68 G CA 0.531 45.645 45.100 0.024 0.000 0.769 68 G HN 1.190 nan 8.290 nan 0.000 0.527 69 H N 2.509 121.580 119.070 0.001 0.000 3.034 69 H HA 0.507 5.063 4.556 0.001 0.000 0.324 69 H C 0.721 176.049 175.328 0.001 0.000 1.015 69 H CA 0.710 56.760 56.048 0.002 0.000 1.429 69 H CB 0.456 30.220 29.762 0.003 0.000 1.429 69 H HN 0.429 nan 8.280 nan 0.000 0.585 70 K N 2.020 122.480 120.400 0.100 0.000 2.172 70 K HA 0.726 5.046 4.320 0.000 0.000 0.276 70 K C -0.420 176.215 176.600 0.058 0.000 1.013 70 K CA -0.665 55.658 56.287 0.060 0.000 0.913 70 K CB 1.660 34.179 32.500 0.032 0.000 1.055 70 K HN 0.731 nan 8.250 nan 0.000 0.461 71 A N 3.339 126.185 122.820 0.043 0.000 2.587 71 A HA 0.728 5.048 4.320 0.000 0.000 0.293 71 A C -1.296 176.304 177.584 0.026 0.000 1.087 71 A CA -0.783 51.274 52.037 0.033 0.000 0.692 71 A CB 1.196 20.214 19.000 0.029 0.000 1.291 71 A HN 0.657 nan 8.150 nan 0.000 0.407 72 I N 0.591 121.176 120.570 0.025 0.000 2.533 72 I HA 0.685 4.855 4.170 0.000 0.000 0.290 72 I C 0.477 176.611 176.117 0.028 0.000 1.056 72 I CA -0.293 61.023 61.300 0.026 0.000 1.057 72 I CB 2.424 40.441 38.000 0.028 0.000 1.240 72 I HN 1.014 nan 8.210 nan 0.000 0.423 73 G N 3.036 111.855 108.800 0.032 0.000 2.570 73 G HA2 0.383 4.343 3.960 0.000 0.000 0.310 73 G HA3 0.383 4.343 3.960 0.000 0.000 0.310 73 G C -1.411 173.520 174.900 0.051 0.000 1.266 73 G CA -0.351 44.771 45.100 0.036 0.000 0.825 73 G HN 0.328 nan 8.290 nan 0.000 0.483 74 T N 0.874 115.459 114.554 0.052 0.000 2.728 74 T HA 0.524 4.874 4.350 0.000 0.000 0.296 74 T C -0.221 174.521 174.700 0.071 0.000 0.940 74 T CA -0.080 62.064 62.100 0.074 0.000 1.013 74 T CB 1.180 70.087 68.868 0.064 0.000 0.912 74 T HN 0.427 nan 8.240 nan 0.000 0.484 75 V N 5.585 125.558 119.914 0.099 0.000 2.435 75 V HA 0.435 4.555 4.120 0.000 0.000 0.290 75 V C -0.014 176.147 176.094 0.112 0.000 1.030 75 V CA -0.889 61.451 62.300 0.068 0.000 0.881 75 V CB 1.486 33.316 31.823 0.012 0.000 0.983 75 V HN 0.737 nan 8.190 nan 0.000 0.445 76 L N 5.252 126.515 121.223 0.066 0.000 2.295 76 L HA 0.620 4.960 4.340 0.000 0.000 0.285 76 L C -0.631 176.256 176.870 0.029 0.000 1.035 76 L CA -0.706 54.179 54.840 0.074 0.000 0.806 76 L CB 1.807 43.893 42.059 0.045 0.000 1.214 76 L HN 0.349 nan 8.230 nan 0.000 0.426 77 V N 2.340 122.276 119.914 0.035 0.000 2.417 77 V HA 0.905 5.025 4.120 0.000 0.000 0.291 77 V C 0.407 176.470 176.094 -0.052 0.000 1.024 77 V CA -0.259 62.020 62.300 -0.035 0.000 0.861 77 V CB 1.227 33.004 31.823 -0.076 0.000 0.985 77 V HN 0.998 nan 8.190 nan 0.000 0.436 78 G N 4.926 113.695 108.800 -0.050 0.000 2.490 78 G HA2 0.517 4.477 3.960 0.000 0.000 0.308 78 G HA3 0.517 4.477 3.960 0.000 0.000 0.308 78 G C -3.211 171.668 174.900 -0.036 0.000 1.286 78 G CA -0.759 44.314 45.100 -0.045 0.000 0.825 78 G HN 0.404 nan 8.290 nan 0.000 0.479 79 P HA 0.222 nan 4.420 nan 0.000 0.228 79 P C 0.062 177.353 177.300 -0.015 0.000 1.748 79 P CA 0.215 63.304 63.100 -0.018 0.000 0.909 79 P CB 0.285 31.980 31.700 -0.008 0.000 1.882 80 T N 0.369 114.910 114.554 -0.020 0.000 2.909 80 T HA 0.299 4.649 4.350 0.000 0.000 0.289 80 T C -1.444 173.244 174.700 -0.020 0.000 1.005 80 T CA -2.089 59.999 62.100 -0.020 0.000 1.084 80 T CB 0.593 69.446 68.868 -0.024 0.000 0.975 80 T HN -0.037 nan 8.240 nan 0.000 0.509 81 P HA 0.116 nan 4.420 nan 0.000 0.222 81 P C -0.215 177.075 177.300 -0.018 0.000 1.153 81 P CA 0.403 63.493 63.100 -0.016 0.000 0.798 81 P CB 0.070 31.762 31.700 -0.015 0.000 0.796 82 V N -4.822 115.080 119.914 -0.020 0.000 3.114 82 V HA 0.525 4.645 4.120 0.000 0.000 0.308 82 V C -1.043 175.037 176.094 -0.024 0.000 1.168 82 V CA -1.365 60.923 62.300 -0.021 0.000 1.015 82 V CB 1.961 33.772 31.823 -0.019 0.000 1.050 82 V HN -0.270 nan 8.190 nan 0.000 0.433 83 N N 2.151 120.837 118.700 -0.024 0.000 2.497 83 N HA 0.549 5.289 4.740 0.000 0.000 0.268 83 N C -0.776 174.719 175.510 -0.024 0.000 1.171 83 N CA 0.178 53.213 53.050 -0.026 0.000 0.948 83 N CB 1.151 39.623 38.487 -0.026 0.000 1.069 83 N HN 0.743 nan 8.380 nan 0.000 0.460 84 I N 2.986 123.541 120.570 -0.025 0.000 2.418 84 I HA 0.277 4.447 4.170 0.000 0.000 0.287 84 I C -0.242 175.862 176.117 -0.023 0.000 1.008 84 I CA -0.702 60.584 61.300 -0.024 0.000 1.104 84 I CB 1.787 39.771 38.000 -0.026 0.000 1.264 84 I HN 0.168 nan 8.210 nan 0.000 0.438 85 I N 5.754 126.311 120.570 -0.023 0.000 2.287 85 I HA 0.282 4.452 4.170 0.000 0.000 0.290 85 I C 0.952 177.056 176.117 -0.022 0.000 1.069 85 I CA 0.145 61.432 61.300 -0.022 0.000 1.237 85 I CB 0.406 38.392 38.000 -0.024 0.000 1.418 85 I HN 0.608 nan 8.210 nan 0.000 0.481 86 G N 5.408 114.198 108.800 -0.018 0.000 2.580 86 G HA2 0.280 4.240 3.960 0.000 0.000 0.278 86 G HA3 0.280 4.240 3.960 0.000 0.000 0.278 86 G C 0.911 175.802 174.900 -0.015 0.000 1.212 86 G CA -0.499 44.591 45.100 -0.017 0.000 0.939 86 G HN 0.571 nan 8.290 nan 0.000 0.513 87 R N 0.058 120.549 120.500 -0.014 0.000 2.200 87 R HA -0.133 4.207 4.340 0.000 0.000 0.234 87 R C 2.387 178.683 176.300 -0.007 0.000 1.127 87 R CA 1.365 57.459 56.100 -0.011 0.000 0.989 87 R CB -0.034 30.260 30.300 -0.010 0.000 0.869 87 R HN 0.710 nan 8.270 nan 0.000 0.459 88 N N 0.759 119.457 118.700 -0.003 0.000 2.223 88 N HA -0.183 4.557 4.740 0.000 0.000 0.185 88 N C 1.525 177.037 175.510 0.002 0.000 1.016 88 N CA 1.372 54.424 53.050 0.002 0.000 0.863 88 N CB -0.209 38.283 38.487 0.008 0.000 0.983 88 N HN 0.289 nan 8.380 nan 0.000 0.429 89 L N -0.092 121.129 121.223 -0.003 0.000 2.316 89 L HA 0.211 4.551 4.340 0.000 0.000 0.207 89 L C 2.429 179.290 176.870 -0.016 0.000 1.070 89 L CA 0.067 54.904 54.840 -0.006 0.000 0.820 89 L CB -0.133 41.922 42.059 -0.007 0.000 0.992 89 L HN 0.005 nan 8.230 nan 0.000 0.466 90 L N 0.025 121.236 121.223 -0.020 0.000 2.127 90 L HA -0.192 4.149 4.340 0.000 0.000 0.211 90 L C 2.627 179.481 176.870 -0.026 0.000 1.089 90 L CA 1.910 56.732 54.840 -0.030 0.000 0.757 90 L CB -0.853 41.190 42.059 -0.027 0.000 0.899 90 L HN 0.441 nan 8.230 nan 0.000 0.434 91 T N -4.251 110.295 114.554 -0.014 0.000 3.085 91 T HA -0.121 4.229 4.350 0.000 0.000 0.263 91 T C 1.665 176.361 174.700 -0.006 0.000 1.127 91 T CA 0.547 62.642 62.100 -0.009 0.000 1.103 91 T CB -0.012 68.855 68.868 -0.003 0.000 0.921 91 T HN 0.383 nan 8.240 nan 0.000 0.510 92 Q N 0.636 120.433 119.800 -0.006 0.000 2.269 92 Q HA 0.217 4.558 4.340 0.000 0.000 0.201 92 Q C 2.243 178.245 176.000 0.002 0.000 0.946 92 Q CA 0.948 56.753 55.803 0.003 0.000 0.877 92 Q CB -0.168 28.576 28.738 0.009 0.000 0.963 92 Q HN 0.822 nan 8.270 nan 0.000 0.472 93 I N -4.129 116.426 120.570 -0.024 0.000 3.793 93 I HA 0.358 4.529 4.170 0.000 0.000 0.315 93 I C 0.872 176.955 176.117 -0.057 0.000 1.275 93 I CA 0.579 61.845 61.300 -0.057 0.000 1.214 93 I CB 0.089 37.991 38.000 -0.163 0.000 1.018 93 I HN 0.130 nan 8.210 nan 0.000 0.439 94 G N 1.635 110.416 108.800 -0.030 0.000 2.160 94 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 94 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 94 G C 0.244 175.127 174.900 -0.028 0.000 1.022 94 G CA 0.077 45.166 45.100 -0.018 0.000 0.741 94 G HN 0.614 nan 8.290 nan 0.000 0.508 95 C N 2.248 121.523 119.300 -0.041 0.000 2.632 95 C HA 0.724 5.185 4.460 0.000 0.000 0.415 95 C C 1.154 176.136 174.990 -0.014 0.000 1.332 95 C CA 0.763 59.759 59.018 -0.037 0.000 1.874 95 C CB -0.732 26.980 27.740 -0.047 0.000 2.596 95 C HN 1.067 nan 8.230 nan 0.000 0.590 96 T N 5.012 119.564 114.554 -0.003 0.000 2.893 96 T HA 0.569 4.919 4.350 0.000 0.000 0.293 96 T C -0.820 173.896 174.700 0.027 0.000 1.027 96 T CA -0.839 61.268 62.100 0.012 0.000 0.988 96 T CB 1.375 70.251 68.868 0.014 0.000 1.043 96 T HN 0.563 nan 8.240 nan 0.000 0.461 97 L N 3.014 124.264 121.223 0.045 0.000 2.312 97 L HA 0.602 4.942 4.340 0.000 0.000 0.281 97 L C -0.572 176.379 176.870 0.136 0.000 1.070 97 L CA -0.076 54.810 54.840 0.078 0.000 0.805 97 L CB 0.609 42.713 42.059 0.075 0.000 1.174 97 L HN 0.769 nan 8.230 nan 0.000 0.434 98 N N 4.445 123.253 118.700 0.179 0.000 2.416 98 N HA 0.727 5.468 4.740 0.000 0.000 0.276 98 N C -1.201 174.539 175.510 0.383 0.000 1.261 98 N CA -0.252 52.917 53.050 0.198 0.000 0.790 98 N CB 2.469 41.005 38.487 0.082 0.000 1.554 98 N HN 0.491 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.947 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574