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 2p3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMALPG KWKPRMIGGI DATA SEQUENCE GGFVKVRQYD QIPIEIXGHK VIGTVLVGPT PANIIGRNLM 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 0.000 177.315 177.300 0.024 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 1.049 120.867 119.800 0.029 0.000 2.257 2 Q HA 0.656 5.010 4.340 0.023 0.000 0.255 2 Q C -0.969 175.053 176.000 0.038 0.000 0.920 2 Q CA -0.609 55.212 55.803 0.031 0.000 0.927 2 Q CB 0.934 29.694 28.738 0.037 0.000 1.229 2 Q HN 0.395 nan 8.270 nan 0.000 0.433 3 I N 4.192 124.783 120.570 0.035 0.000 2.410 3 I HA 0.253 4.437 4.170 0.023 0.000 0.286 3 I C 0.395 176.541 176.117 0.048 0.000 1.009 3 I CA -0.748 60.576 61.300 0.040 0.000 1.111 3 I CB 1.722 39.735 38.000 0.022 0.000 1.262 3 I HN 0.731 nan 8.210 nan 0.000 0.443 4 T N 3.396 118.003 114.554 0.088 0.000 2.770 4 T HA 0.460 4.824 4.350 0.023 0.000 0.281 4 T C 0.488 175.207 174.700 0.032 0.000 0.981 4 T CA -0.490 61.669 62.100 0.097 0.000 0.955 4 T CB 1.282 70.319 68.868 0.282 0.000 1.060 4 T HN 0.489 nan 8.240 nan 0.000 0.531 5 L N -0.626 120.520 121.223 -0.128 0.000 3.014 5 L HA 0.332 4.685 4.340 0.023 0.000 0.263 5 L C 1.100 177.832 176.870 -0.230 0.000 1.207 5 L CA -0.548 54.187 54.840 -0.175 0.000 1.017 5 L CB -0.129 41.795 42.059 -0.225 0.000 1.360 5 L HN 0.744 nan 8.230 nan 0.000 0.560 6 W N 0.743 122.038 121.300 -0.009 0.000 2.374 6 W HA -0.117 4.558 4.660 0.024 0.000 0.288 6 W C 1.528 178.041 176.519 -0.010 0.000 1.218 6 W CA 0.603 57.942 57.345 -0.010 0.000 1.245 6 W CB 0.085 29.541 29.460 -0.007 0.000 1.126 6 W HN -0.050 nan 8.180 nan 0.000 0.545 7 K N -0.126 120.382 120.400 0.180 0.000 2.395 7 K HA 0.363 4.697 4.320 0.023 0.000 0.245 7 K C -0.305 176.320 176.600 0.041 0.000 1.017 7 K CA -1.124 55.221 56.287 0.095 0.000 0.852 7 K CB 0.866 33.421 32.500 0.091 0.000 1.311 7 K HN -0.255 nan 8.250 nan 0.000 0.452 8 R N 2.000 122.514 120.500 0.023 0.000 2.523 8 R HA 0.029 4.382 4.340 0.023 0.000 0.281 8 R C -1.836 174.468 176.300 0.007 0.000 0.969 8 R CA -0.777 55.326 56.100 0.004 0.000 1.093 8 R CB -0.031 30.270 30.300 0.002 0.000 0.917 8 R HN 0.421 nan 8.270 nan 0.000 0.408 9 P HA 0.078 nan 4.420 nan 0.000 0.238 9 P C -0.617 176.682 177.300 -0.001 0.000 1.794 9 P CA 0.169 63.269 63.100 -0.000 0.000 1.088 9 P CB 0.171 31.865 31.700 -0.010 0.000 1.923 10 L N 3.438 124.663 121.223 0.005 0.000 2.350 10 L HA 0.509 4.862 4.340 0.023 0.000 0.275 10 L C 0.878 177.751 176.870 0.006 0.000 1.099 10 L CA -0.844 53.998 54.840 0.003 0.000 0.808 10 L CB 1.517 43.579 42.059 0.005 0.000 1.149 10 L HN 0.129 nan 8.230 nan 0.000 0.442 11 V N -1.193 118.723 119.914 0.004 0.000 2.962 11 V HA 0.635 4.768 4.120 0.023 0.000 0.313 11 V C 0.033 176.132 176.094 0.008 0.000 1.099 11 V CA -0.806 61.499 62.300 0.008 0.000 0.971 11 V CB 1.669 33.496 31.823 0.007 0.000 1.028 11 V HN 0.801 nan 8.190 nan 0.000 0.430 12 T N 1.741 116.303 114.554 0.013 0.000 2.907 12 T HA 0.723 5.087 4.350 0.023 0.000 0.298 12 T C -0.065 174.643 174.700 0.012 0.000 1.017 12 T CA -0.179 61.927 62.100 0.010 0.000 1.118 12 T CB 0.891 69.766 68.868 0.012 0.000 0.948 12 T HN 1.413 nan 8.240 nan 0.000 0.531 13 I N -1.445 119.128 120.570 0.006 0.000 2.934 13 I HA 0.759 4.943 4.170 0.023 0.000 0.306 13 I C -0.879 175.238 176.117 0.000 0.000 1.110 13 I CA -1.479 59.825 61.300 0.006 0.000 1.019 13 I CB 2.524 40.524 38.000 0.000 0.000 1.227 13 I HN 0.668 nan 8.210 nan 0.000 0.434 14 K N 5.509 125.910 120.400 0.001 0.000 2.502 14 K HA 0.683 5.017 4.320 0.023 0.000 0.254 14 K C -1.966 174.627 176.600 -0.011 0.000 0.947 14 K CA -0.635 55.648 56.287 -0.006 0.000 0.834 14 K CB 2.113 34.612 32.500 -0.002 0.000 1.112 14 K HN 0.842 nan 8.250 nan 0.000 0.427 15 I N 2.634 123.191 120.570 -0.022 0.000 2.656 15 I HA 0.382 4.565 4.170 0.023 0.000 0.292 15 I C 0.343 176.434 176.117 -0.044 0.000 1.144 15 I CA -0.020 61.260 61.300 -0.033 0.000 1.038 15 I CB 1.834 39.808 38.000 -0.043 0.000 1.244 15 I HN 0.883 nan 8.210 nan 0.000 0.420 16 G N 4.727 113.499 108.800 -0.047 0.000 2.341 16 G HA2 -0.151 3.823 3.960 0.023 0.000 0.292 16 G HA3 -0.151 3.823 3.960 0.023 0.000 0.292 16 G C 1.037 175.916 174.900 -0.035 0.000 1.021 16 G CA 0.576 45.647 45.100 -0.050 0.000 0.905 16 G HN 2.109 nan 8.290 nan 0.000 0.508 17 G N -2.125 106.660 108.800 -0.024 0.000 2.168 17 G HA2 -0.263 3.710 3.960 0.023 0.000 0.263 17 G HA3 -0.263 3.710 3.960 0.023 0.000 0.263 17 G C 0.231 175.120 174.900 -0.018 0.000 0.977 17 G CA 1.257 46.346 45.100 -0.017 0.000 0.659 17 G HN 1.170 nan 8.290 nan 0.000 0.533 18 Q N -0.717 119.069 119.800 -0.023 0.000 2.306 18 Q HA 0.729 5.083 4.340 0.023 0.000 0.265 18 Q C 0.080 176.069 176.000 -0.019 0.000 1.022 18 Q CA -0.832 54.958 55.803 -0.022 0.000 0.853 18 Q CB 1.876 30.596 28.738 -0.030 0.000 1.327 18 Q HN 0.322 nan 8.270 nan 0.000 0.449 19 L N 1.940 123.154 121.223 -0.015 0.000 2.307 19 L HA 0.563 4.916 4.340 0.023 0.000 0.282 19 L C -0.240 176.623 176.870 -0.013 0.000 1.051 19 L CA -0.427 54.407 54.840 -0.011 0.000 0.804 19 L CB 0.816 42.871 42.059 -0.007 0.000 1.197 19 L HN 0.425 nan 8.230 nan 0.000 0.431 20 K N 1.928 122.321 120.400 -0.011 0.000 2.512 20 K HA 0.427 4.761 4.320 0.023 0.000 0.263 20 K C -1.289 175.306 176.600 -0.008 0.000 0.966 20 K CA -0.882 55.398 56.287 -0.013 0.000 0.851 20 K CB 3.027 35.516 32.500 -0.019 0.000 1.395 20 K HN 0.468 nan 8.250 nan 0.000 0.440 21 E N 0.767 120.962 120.200 -0.008 0.000 2.231 21 E HA 0.610 4.973 4.350 0.023 0.000 0.277 21 E C -1.537 175.058 176.600 -0.008 0.000 0.999 21 E CA -0.597 55.800 56.400 -0.005 0.000 0.827 21 E CB 1.480 31.178 29.700 -0.003 0.000 1.101 21 E HN 0.620 nan 8.360 nan 0.000 0.393 22 A N 3.429 126.245 122.820 -0.007 0.000 2.539 22 A HA 0.501 4.835 4.320 0.023 0.000 0.296 22 A C -1.785 175.793 177.584 -0.009 0.000 1.073 22 A CA -0.777 51.254 52.037 -0.010 0.000 0.700 22 A CB 1.250 20.244 19.000 -0.010 0.000 1.296 22 A HN 0.555 nan 8.150 nan 0.000 0.405 23 L N 1.750 122.965 121.223 -0.013 0.000 2.276 23 L HA 0.517 4.871 4.340 0.023 0.000 0.286 23 L C -0.637 176.223 176.870 -0.016 0.000 1.061 23 L CA -0.184 54.648 54.840 -0.014 0.000 0.807 23 L CB 0.468 42.516 42.059 -0.017 0.000 1.177 23 L HN 0.586 nan 8.230 nan 0.000 0.429 24 L N 5.234 126.447 121.223 -0.017 0.000 2.456 24 L HA 0.221 4.575 4.340 0.023 0.000 0.277 24 L C -0.369 176.487 176.870 -0.023 0.000 1.124 24 L CA 0.125 54.953 54.840 -0.020 0.000 0.880 24 L CB 0.174 42.220 42.059 -0.022 0.000 1.192 24 L HN 0.620 nan 8.230 nan 0.000 0.463 25 D N 1.918 122.304 120.400 -0.023 0.000 2.420 25 D HA 0.101 4.754 4.640 0.023 0.000 0.255 25 D C 1.136 177.421 176.300 -0.024 0.000 1.185 25 D CA -0.417 53.568 54.000 -0.026 0.000 0.904 25 D CB 1.347 42.131 40.800 -0.026 0.000 1.102 25 D HN 0.555 nan 8.370 nan 0.000 0.534 26 T N -0.292 114.248 114.554 -0.024 0.000 3.007 26 T HA 0.026 4.390 4.350 0.023 0.000 0.270 26 T C 1.647 176.334 174.700 -0.021 0.000 1.107 26 T CA 0.649 62.737 62.100 -0.019 0.000 1.118 26 T CB 0.058 68.917 68.868 -0.015 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.507 109.290 108.800 -0.028 0.000 3.088 27 G HA2 0.523 4.497 3.960 0.023 0.000 0.212 27 G HA3 0.523 4.497 3.960 0.023 0.000 0.212 27 G C 0.328 175.209 174.900 -0.032 0.000 1.173 27 G CA -0.027 45.054 45.100 -0.031 0.000 0.779 27 G HN 0.800 nan 8.290 nan 0.000 0.540 28 A N 0.330 123.133 122.820 -0.028 0.000 2.287 28 A HA 0.552 4.885 4.320 0.023 0.000 0.317 28 A C 0.586 178.159 177.584 -0.018 0.000 1.220 28 A CA -0.529 51.491 52.037 -0.028 0.000 0.835 28 A CB 1.012 19.996 19.000 -0.027 0.000 1.180 28 A HN 0.039 nan 8.150 nan 0.000 0.500 29 D N 0.954 121.344 120.400 -0.016 0.000 2.117 29 D HA -0.046 4.608 4.640 0.023 0.000 0.198 29 D C 0.057 176.357 176.300 -0.000 0.000 0.982 29 D CA 1.524 55.520 54.000 -0.005 0.000 0.828 29 D CB 0.246 41.045 40.800 -0.001 0.000 0.967 29 D HN 0.628 nan 8.370 nan 0.000 0.464 30 D N -0.423 119.976 120.400 -0.001 0.000 2.392 30 D HA 0.279 4.933 4.640 0.023 0.000 0.246 30 D C -0.310 175.992 176.300 0.003 0.000 1.013 30 D CA -0.296 53.709 54.000 0.007 0.000 0.993 30 D CB 1.583 42.392 40.800 0.014 0.000 1.219 30 D HN -0.251 nan 8.370 nan 0.000 0.538 31 T N 0.524 115.084 114.554 0.011 0.000 2.767 31 T HA 0.462 4.826 4.350 0.023 0.000 0.284 31 T C -0.294 174.412 174.700 0.009 0.000 0.973 31 T CA -0.498 61.605 62.100 0.006 0.000 0.996 31 T CB 0.983 69.857 68.868 0.010 0.000 0.927 31 T HN 0.047 nan 8.240 nan 0.000 0.456 32 V N 5.417 125.330 119.914 -0.002 0.000 2.525 32 V HA 0.509 4.643 4.120 0.023 0.000 0.299 32 V C -0.449 175.637 176.094 -0.013 0.000 1.034 32 V CA -0.851 61.447 62.300 -0.004 0.000 0.863 32 V CB 1.468 33.284 31.823 -0.013 0.000 0.999 32 V HN 0.724 nan 8.190 nan 0.000 0.423 33 L N 2.956 124.169 121.223 -0.015 0.000 2.342 33 L HA 0.603 4.957 4.340 0.023 0.000 0.271 33 L C 0.472 177.323 176.870 -0.031 0.000 1.008 33 L CA -0.792 54.032 54.840 -0.027 0.000 0.818 33 L CB 2.341 44.377 42.059 -0.039 0.000 1.296 33 L HN 0.622 nan 8.230 nan 0.000 0.427 34 E N 0.638 120.819 120.200 -0.033 0.000 2.442 34 E HA -0.051 4.313 4.350 0.023 0.000 0.260 34 E C -0.362 176.212 176.600 -0.044 0.000 1.148 34 E CA -0.220 56.160 56.400 -0.034 0.000 0.976 34 E CB 0.430 30.112 29.700 -0.029 0.000 0.967 34 E HN 0.343 nan 8.360 nan 0.000 0.454 35 E N 1.969 122.142 120.200 -0.044 0.000 2.820 35 E HA -0.067 4.297 4.350 0.023 0.000 0.251 35 E C -0.889 175.677 176.600 -0.056 0.000 0.944 35 E CA 0.925 57.293 56.400 -0.052 0.000 0.955 35 E CB -0.080 29.593 29.700 -0.045 0.000 0.904 35 E HN 0.409 nan 8.360 nan 0.000 0.513 36 M N 2.266 121.821 119.600 -0.074 0.000 2.471 36 M HA 0.608 5.102 4.480 0.023 0.000 0.284 36 M C -1.108 175.132 176.300 -0.100 0.000 1.203 36 M CA -0.944 54.308 55.300 -0.080 0.000 0.915 36 M CB 1.826 34.371 32.600 -0.091 0.000 1.734 36 M HN 0.278 nan 8.290 nan 0.000 0.485 37 A N 3.882 126.656 122.820 -0.077 0.000 2.489 37 A HA 0.579 4.913 4.320 0.023 0.000 0.289 37 A C -0.671 176.843 177.584 -0.117 0.000 1.216 37 A CA -0.121 51.875 52.037 -0.068 0.000 0.883 37 A CB -0.470 18.509 19.000 -0.035 0.000 1.110 37 A HN 0.802 nan 8.150 nan 0.000 0.523 38 L N 4.713 125.820 121.223 -0.193 0.000 2.325 38 L HA 0.499 4.852 4.340 0.023 0.000 0.278 38 L C -1.727 175.081 176.870 -0.104 0.000 1.023 38 L CA -1.946 52.722 54.840 -0.286 0.000 0.811 38 L CB 2.056 43.650 42.059 -0.776 0.000 1.249 38 L HN 0.565 nan 8.230 nan 0.000 0.431 39 P HA 0.492 nan 4.420 nan 0.000 0.276 39 P C -0.124 177.286 177.300 0.182 0.000 1.244 39 P CA 0.086 63.229 63.100 0.071 0.000 0.801 39 P CB 1.418 33.143 31.700 0.040 0.000 1.006 40 G N 0.491 109.423 108.800 0.220 0.000 2.631 40 G HA2 -0.060 3.913 3.960 0.023 0.000 0.504 40 G HA3 -0.060 3.913 3.960 0.023 0.000 0.504 40 G C -0.654 174.434 174.900 0.313 0.000 1.306 40 G CA -0.373 44.871 45.100 0.239 0.000 0.897 40 G HN 0.922 nan 8.290 nan 0.000 0.520 41 K N -0.268 120.238 120.400 0.176 0.000 2.120 41 K HA 0.632 4.965 4.320 0.023 0.000 0.245 41 K C 0.253 176.854 176.600 0.003 0.000 1.024 41 K CA 0.180 56.481 56.287 0.023 0.000 0.906 41 K CB 1.323 33.785 32.500 -0.064 0.000 1.051 41 K HN 1.385 nan 8.250 nan 0.000 0.491 42 W N -1.022 120.109 121.300 -0.281 0.000 3.025 42 W HA 0.492 5.166 4.660 0.023 0.000 0.343 42 W C -1.464 174.900 176.519 -0.259 0.000 1.246 42 W CA -0.976 56.076 57.345 -0.489 0.000 1.178 42 W CB 0.751 29.625 29.460 -0.977 0.000 1.463 42 W HN 0.284 nan 8.180 nan 0.000 0.578 43 K N 1.991 122.468 120.400 0.128 0.000 2.371 43 K HA 0.433 4.767 4.320 0.023 0.000 0.251 43 K C -2.573 174.231 176.600 0.340 0.000 0.934 43 K CA -1.964 54.378 56.287 0.091 0.000 0.798 43 K CB 2.737 35.246 32.500 0.016 0.000 1.204 43 K HN 0.081 nan 8.250 nan 0.000 0.427 44 P HA 0.213 nan 4.420 nan 0.000 0.271 44 P C -0.433 176.959 177.300 0.153 0.000 1.216 44 P CA -0.165 63.120 63.100 0.308 0.000 0.771 44 P CB 1.190 33.050 31.700 0.267 0.000 0.864 45 R N 2.670 123.243 120.500 0.121 0.000 2.764 45 R HA 0.631 4.985 4.340 0.023 0.000 0.270 45 R C -0.983 175.375 176.300 0.098 0.000 1.014 45 R CA -0.928 55.228 56.100 0.095 0.000 0.904 45 R CB 1.822 32.174 30.300 0.085 0.000 1.236 45 R HN 0.484 nan 8.270 nan 0.000 0.466 46 M N 3.497 123.170 119.600 0.122 0.000 2.457 46 M HA 0.476 4.969 4.480 0.023 0.000 0.300 46 M C -0.495 175.935 176.300 0.216 0.000 1.141 46 M CA -0.904 54.508 55.300 0.186 0.000 0.901 46 M CB 2.284 35.017 32.600 0.222 0.000 1.687 46 M HN 0.508 nan 8.290 nan 0.000 0.449 47 I N -0.834 119.829 120.570 0.155 0.000 2.646 47 I HA 0.978 5.162 4.170 0.023 0.000 0.299 47 I C -0.101 175.819 176.117 -0.328 0.000 1.036 47 I CA -0.807 60.490 61.300 -0.005 0.000 1.074 47 I CB 2.121 40.097 38.000 -0.040 0.000 1.258 47 I HN 0.664 nan 8.210 nan 0.000 0.430 48 G N 2.170 110.526 108.800 -0.740 0.000 2.416 48 G HA2 0.726 4.700 3.960 0.023 0.000 0.329 48 G HA3 0.726 4.700 3.960 0.023 0.000 0.329 48 G C -0.571 173.954 174.900 -0.624 0.000 1.173 48 G CA -0.600 43.615 45.100 -1.475 0.000 0.929 48 G HN 1.053 nan 8.290 nan 0.000 0.475 49 G N 0.127 108.646 108.800 -0.468 0.000 3.251 49 G HA2 0.491 4.465 3.960 0.023 0.000 0.248 49 G HA3 0.491 4.465 3.960 0.023 0.000 0.248 49 G C -0.476 174.317 174.900 -0.178 0.000 1.320 49 G CA -0.922 44.033 45.100 -0.242 0.000 0.982 49 G HN 0.524 nan 8.290 nan 0.000 0.575 50 I N 1.730 122.236 120.570 -0.107 0.000 2.741 50 I HA 0.190 4.374 4.170 0.023 0.000 0.288 50 I C 1.791 177.876 176.117 -0.053 0.000 1.192 50 I CA 2.030 63.290 61.300 -0.066 0.000 1.426 50 I CB -0.045 37.925 38.000 -0.049 0.000 1.367 50 I HN 1.172 nan 8.210 nan 0.000 0.563 51 G N 5.350 114.134 108.800 -0.027 0.000 3.444 51 G HA2 -0.224 3.750 3.960 0.023 0.000 0.222 51 G HA3 -0.224 3.750 3.960 0.023 0.000 0.222 51 G C 0.547 175.461 174.900 0.023 0.000 1.358 51 G CA 0.197 45.296 45.100 -0.001 0.000 0.880 51 G HN 1.067 nan 8.290 nan 0.000 0.555 52 G N -1.323 107.476 108.800 -0.001 0.000 3.042 52 G HA2 0.681 4.655 3.960 0.023 0.000 0.278 52 G HA3 0.681 4.655 3.960 0.023 0.000 0.278 52 G C -1.570 173.338 174.900 0.013 0.000 1.371 52 G CA -0.782 44.349 45.100 0.053 0.000 1.009 52 G HN 0.605 nan 8.290 nan 0.000 0.523 53 F N 0.617 120.567 119.950 -0.001 0.000 2.612 53 F HA 0.430 4.957 4.527 -0.000 0.000 0.332 53 F C 0.202 176.002 175.800 0.000 0.000 1.167 53 F CA -0.686 57.314 58.000 0.001 0.000 0.970 53 F CB 2.343 41.344 39.000 0.003 0.000 1.234 53 F HN 0.385 nan 8.300 nan 0.000 0.453 54 V N 1.259 121.248 119.914 0.126 0.000 2.472 54 V HA 0.570 4.704 4.120 0.023 0.000 0.290 54 V C -0.332 175.818 176.094 0.094 0.000 1.037 54 V CA -1.150 61.199 62.300 0.081 0.000 0.908 54 V CB 1.355 33.192 31.823 0.023 0.000 0.985 54 V HN 0.602 nan 8.190 nan 0.000 0.454 55 K N 3.343 123.785 120.400 0.070 0.000 2.298 55 K HA 0.625 4.959 4.320 0.023 0.000 0.280 55 K C -0.228 176.382 176.600 0.016 0.000 1.032 55 K CA -0.310 56.011 56.287 0.056 0.000 0.958 55 K CB 1.505 34.033 32.500 0.047 0.000 0.978 55 K HN 0.912 nan 8.250 nan 0.000 0.472 56 V N -0.559 119.364 119.914 0.014 0.000 3.160 56 V HA 0.546 4.679 4.120 0.023 0.000 0.310 56 V C -0.855 175.203 176.094 -0.060 0.000 1.181 56 V CA -1.397 60.887 62.300 -0.026 0.000 1.047 56 V CB 1.952 33.779 31.823 0.007 0.000 1.068 56 V HN 0.683 nan 8.190 nan 0.000 0.441 57 R N 1.570 121.986 120.500 -0.140 0.000 2.255 57 R HA 0.465 4.819 4.340 0.023 0.000 0.326 57 R C -0.628 175.650 176.300 -0.038 0.000 0.986 57 R CA -0.422 55.533 56.100 -0.242 0.000 0.847 57 R CB 1.741 31.596 30.300 -0.742 0.000 1.111 57 R HN 0.887 nan 8.270 nan 0.000 0.452 58 Q N 3.450 123.263 119.800 0.021 0.000 2.322 58 Q HA 0.173 4.527 4.340 0.023 0.000 0.256 58 Q C -1.397 174.592 176.000 -0.019 0.000 0.960 58 Q CA -0.375 55.465 55.803 0.062 0.000 0.934 58 Q CB 0.648 29.432 28.738 0.077 0.000 1.200 58 Q HN 0.492 nan 8.270 nan 0.000 0.435 59 Y N 2.620 122.986 120.300 0.110 0.000 2.331 59 Y HA 0.279 4.842 4.550 0.021 0.000 0.338 59 Y C -0.190 175.754 175.900 0.074 0.000 0.976 59 Y CA -0.846 57.320 58.100 0.110 0.000 1.137 59 Y CB 1.329 39.840 38.460 0.084 0.000 1.172 59 Y HN 0.588 nan 8.280 nan 0.000 0.478 60 D N 2.334 122.846 120.400 0.187 0.000 2.253 60 D HA 0.167 4.820 4.640 0.023 0.000 0.249 60 D C -0.251 176.119 176.300 0.117 0.000 1.049 60 D CA -0.241 53.832 54.000 0.122 0.000 0.929 60 D CB 0.953 41.800 40.800 0.078 0.000 1.176 60 D HN 0.571 nan 8.370 nan 0.000 0.437 61 Q N -0.093 119.757 119.800 0.083 0.000 2.451 61 Q HA -0.171 4.183 4.340 0.023 0.000 0.305 61 Q C -0.511 175.529 176.000 0.066 0.000 1.345 61 Q CA 0.367 56.209 55.803 0.064 0.000 0.854 61 Q CB -0.999 27.771 28.738 0.054 0.000 1.162 61 Q HN 0.362 nan 8.270 nan 0.000 0.440 62 I N 1.015 121.625 120.570 0.066 0.000 2.331 62 I HA 0.306 4.489 4.170 0.023 0.000 0.292 62 I C -1.947 174.185 176.117 0.025 0.000 0.998 62 I CA -2.528 58.798 61.300 0.043 0.000 1.267 62 I CB 0.736 38.755 38.000 0.031 0.000 1.386 62 I HN -0.081 nan 8.210 nan 0.000 0.476 63 P HA 0.399 nan 4.420 nan 0.000 0.276 63 P C -0.545 176.758 177.300 0.004 0.000 1.230 63 P CA -0.133 62.974 63.100 0.012 0.000 0.776 63 P CB 1.074 32.780 31.700 0.010 0.000 0.888 64 I N 1.039 121.616 120.570 0.011 0.000 2.649 64 I HA 0.281 4.465 4.170 0.023 0.000 0.289 64 I C -1.100 175.030 176.117 0.020 0.000 1.222 64 I CA -0.818 60.487 61.300 0.008 0.000 1.046 64 I CB 1.915 39.917 38.000 0.003 0.000 1.272 64 I HN 0.208 nan 8.210 nan 0.000 0.425 65 E N 7.828 128.040 120.200 0.020 0.000 2.134 65 E HA 0.565 4.929 4.350 0.023 0.000 0.278 65 E C -1.247 175.379 176.600 0.043 0.000 0.959 65 E CA -0.476 55.945 56.400 0.035 0.000 0.783 65 E CB 1.226 30.939 29.700 0.022 0.000 1.095 65 E HN 0.561 nan 8.360 nan 0.000 0.399 69 H N 1.323 120.394 119.070 0.002 0.000 2.587 69 H HA 0.310 4.879 4.556 0.023 0.000 0.325 69 H C -0.475 174.855 175.328 0.002 0.000 1.012 69 H CA -0.459 55.590 56.048 0.003 0.000 1.213 69 H CB 1.694 31.458 29.762 0.003 0.000 1.431 69 H HN 0.021 nan 8.280 nan 0.000 0.492 70 K N 3.100 123.542 120.400 0.069 0.000 2.297 70 K HA 0.312 4.646 4.320 0.023 0.000 0.286 70 K C 0.119 176.753 176.600 0.057 0.000 1.053 70 K CA -0.357 55.958 56.287 0.048 0.000 0.940 70 K CB 1.249 33.760 32.500 0.018 0.000 1.019 70 K HN 0.354 nan 8.250 nan 0.000 0.475 71 V N 0.337 120.280 119.914 0.048 0.000 3.167 71 V HA 0.680 4.814 4.120 0.023 0.000 0.310 71 V C -0.735 175.377 176.094 0.030 0.000 1.207 71 V CA -1.076 61.248 62.300 0.041 0.000 1.059 71 V CB 1.896 33.743 31.823 0.040 0.000 1.079 71 V HN 0.655 nan 8.190 nan 0.000 0.446 72 I N 0.665 121.253 120.570 0.029 0.000 2.610 72 I HA 0.825 5.009 4.170 0.023 0.000 0.289 72 I C 0.199 176.335 176.117 0.031 0.000 1.163 72 I CA 0.053 61.370 61.300 0.029 0.000 1.044 72 I CB 1.905 39.921 38.000 0.028 0.000 1.251 72 I HN 1.221 nan 8.210 nan 0.000 0.424 73 G N 3.194 112.016 108.800 0.036 0.000 2.490 73 G HA2 0.353 4.326 3.960 0.023 0.000 0.308 73 G HA3 0.353 4.326 3.960 0.023 0.000 0.308 73 G C -1.323 173.610 174.900 0.055 0.000 1.286 73 G CA -0.418 44.707 45.100 0.041 0.000 0.825 73 G HN 0.315 nan 8.290 nan 0.000 0.479 74 T N 0.290 114.879 114.554 0.058 0.000 2.884 74 T HA 0.517 4.881 4.350 0.023 0.000 0.298 74 T C -0.281 174.464 174.700 0.076 0.000 0.998 74 T CA 0.068 62.215 62.100 0.078 0.000 1.124 74 T CB 1.262 70.171 68.868 0.068 0.000 0.931 74 T HN 0.525 nan 8.240 nan 0.000 0.531 75 V N 5.006 124.986 119.914 0.111 0.000 2.577 75 V HA 0.431 4.564 4.120 0.023 0.000 0.303 75 V C -0.295 175.888 176.094 0.149 0.000 1.042 75 V CA -0.904 61.451 62.300 0.092 0.000 0.872 75 V CB 1.740 33.591 31.823 0.047 0.000 0.998 75 V HN 0.711 nan 8.190 nan 0.000 0.423 76 L N 4.992 126.273 121.223 0.097 0.000 2.307 76 L HA 0.717 5.071 4.340 0.023 0.000 0.282 76 L C -0.678 176.234 176.870 0.070 0.000 1.051 76 L CA -0.801 54.097 54.840 0.098 0.000 0.804 76 L CB 1.742 43.834 42.059 0.055 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 1.833 121.795 119.914 0.081 0.000 2.487 77 V HA 0.931 5.064 4.120 0.023 0.000 0.298 77 V C 0.316 176.393 176.094 -0.029 0.000 1.028 77 V CA -0.269 62.042 62.300 0.020 0.000 0.860 77 V CB 1.301 33.141 31.823 0.027 0.000 0.991 77 V HN 1.020 nan 8.190 nan 0.000 0.427 78 G N 4.740 113.518 108.800 -0.036 0.000 2.427 78 G HA2 0.502 4.475 3.960 0.023 0.000 0.306 78 G HA3 0.502 4.475 3.960 0.023 0.000 0.306 78 G C -3.107 171.772 174.900 -0.035 0.000 1.280 78 G CA -0.546 44.527 45.100 -0.046 0.000 0.837 78 G HN 0.394 nan 8.290 nan 0.000 0.482 79 P HA 0.188 nan 4.420 nan 0.000 0.225 79 P C 0.217 177.505 177.300 -0.020 0.000 1.768 79 P CA 0.309 63.395 63.100 -0.023 0.000 0.943 79 P CB -0.140 31.550 31.700 -0.017 0.000 1.936 80 T N 1.591 116.131 114.554 -0.023 0.000 2.909 80 T HA 0.317 4.681 4.350 0.023 0.000 0.289 80 T C -1.329 173.358 174.700 -0.022 0.000 1.005 80 T CA -1.958 60.127 62.100 -0.024 0.000 1.084 80 T CB 0.771 69.624 68.868 -0.026 0.000 0.975 80 T HN 0.053 nan 8.240 nan 0.000 0.509 81 P HA 0.328 nan 4.420 nan 0.000 0.249 81 P C -0.405 176.883 177.300 -0.019 0.000 1.229 81 P CA -0.019 63.070 63.100 -0.019 0.000 0.788 81 P CB 0.203 31.892 31.700 -0.018 0.000 1.072 82 A N -0.097 122.711 122.820 -0.021 0.000 2.574 82 A HA 0.488 4.821 4.320 0.023 0.000 0.297 82 A C -0.815 176.757 177.584 -0.021 0.000 1.062 82 A CA -0.721 51.304 52.037 -0.019 0.000 0.686 82 A CB 0.775 19.764 19.000 -0.019 0.000 1.285 82 A HN -0.154 nan 8.150 nan 0.000 0.403 83 N N 0.899 119.587 118.700 -0.019 0.000 2.475 83 N HA 0.384 5.138 4.740 0.023 0.000 0.267 83 N C -0.932 174.567 175.510 -0.018 0.000 1.169 83 N CA 0.549 53.587 53.050 -0.019 0.000 0.947 83 N CB 0.738 39.214 38.487 -0.019 0.000 1.061 83 N HN 0.548 nan 8.380 nan 0.000 0.466 84 I N 3.229 123.788 120.570 -0.018 0.000 2.436 84 I HA 0.272 4.456 4.170 0.023 0.000 0.289 84 I C -0.350 175.758 176.117 -0.015 0.000 1.010 84 I CA -0.722 60.567 61.300 -0.018 0.000 1.098 84 I CB 1.698 39.684 38.000 -0.023 0.000 1.266 84 I HN 0.171 nan 8.210 nan 0.000 0.434 85 I N 5.683 126.244 120.570 -0.015 0.000 2.297 85 I HA 0.361 4.544 4.170 0.023 0.000 0.291 85 I C 0.891 177.000 176.117 -0.013 0.000 1.033 85 I CA -0.021 61.272 61.300 -0.012 0.000 1.253 85 I CB 0.447 38.439 38.000 -0.013 0.000 1.396 85 I HN 0.596 nan 8.210 nan 0.000 0.476 86 G N 5.767 114.561 108.800 -0.010 0.000 2.537 86 G HA2 0.359 4.332 3.960 0.023 0.000 0.297 86 G HA3 0.359 4.332 3.960 0.023 0.000 0.297 86 G C 0.872 175.767 174.900 -0.008 0.000 1.310 86 G CA -0.530 44.564 45.100 -0.010 0.000 1.027 86 G HN 0.571 nan 8.290 nan 0.000 0.505 87 R N 0.118 120.614 120.500 -0.007 0.000 2.152 87 R HA -0.124 4.230 4.340 0.023 0.000 0.232 87 R C 2.417 178.716 176.300 -0.002 0.000 1.117 87 R CA 1.298 57.395 56.100 -0.006 0.000 0.981 87 R CB -0.159 30.139 30.300 -0.004 0.000 0.870 87 R HN 0.716 nan 8.270 nan 0.000 0.451 88 N N 1.309 120.011 118.700 0.003 0.000 2.149 88 N HA -0.202 4.551 4.740 0.023 0.000 0.188 88 N C 1.549 177.064 175.510 0.008 0.000 1.019 88 N CA 1.513 54.568 53.050 0.009 0.000 0.857 88 N CB -0.267 38.229 38.487 0.015 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.588 120.637 121.223 0.004 0.000 2.357 89 L HA 0.222 4.576 4.340 0.023 0.000 0.211 89 L C 2.629 179.493 176.870 -0.010 0.000 1.075 89 L CA 0.184 55.025 54.840 0.002 0.000 0.830 89 L CB -0.223 41.839 42.059 0.004 0.000 0.996 89 L HN 0.005 nan 8.230 nan 0.000 0.467 90 M N 0.187 119.777 119.600 -0.017 0.000 2.213 90 M HA -0.147 4.347 4.480 0.023 0.000 0.263 90 M C 2.431 178.713 176.300 -0.030 0.000 1.062 90 M CA 2.149 57.430 55.300 -0.031 0.000 1.105 90 M CB -0.587 31.995 32.600 -0.030 0.000 1.385 90 M HN 0.421 nan 8.290 nan 0.000 0.417 91 T N -1.889 112.655 114.554 -0.016 0.000 2.720 91 T HA -0.202 4.161 4.350 0.023 0.000 0.268 91 T C 1.709 176.404 174.700 -0.008 0.000 1.037 91 T CA 1.198 63.292 62.100 -0.011 0.000 1.144 91 T CB -0.355 68.511 68.868 -0.002 0.000 0.864 91 T HN 0.214 nan 8.240 nan 0.000 0.444 92 Q N 1.304 121.102 119.800 -0.003 0.000 2.224 92 Q HA 0.163 4.517 4.340 0.023 0.000 0.203 92 Q C 2.223 178.227 176.000 0.008 0.000 0.970 92 Q CA 1.069 56.877 55.803 0.009 0.000 0.865 92 Q CB -0.610 28.139 28.738 0.017 0.000 0.922 92 Q HN 0.939 nan 8.270 nan 0.000 0.445 93 I N -4.906 115.647 120.570 -0.029 0.000 3.793 93 I HA 0.351 4.535 4.170 0.023 0.000 0.315 93 I C 0.860 176.910 176.117 -0.112 0.000 1.275 93 I CA 0.670 61.918 61.300 -0.088 0.000 1.214 93 I CB -0.040 37.833 38.000 -0.212 0.000 1.018 93 I HN 0.147 nan 8.210 nan 0.000 0.439 94 G N 1.348 110.115 108.800 -0.056 0.000 2.149 94 G HA2 -0.241 3.733 3.960 0.023 0.000 0.235 94 G HA3 -0.241 3.733 3.960 0.023 0.000 0.235 94 G C 0.191 175.060 174.900 -0.051 0.000 1.018 94 G CA -0.057 45.020 45.100 -0.038 0.000 0.728 94 G HN 0.513 nan 8.290 nan 0.000 0.508 95 C N 1.503 120.765 119.300 -0.063 0.000 2.642 95 C HA 0.617 5.091 4.460 0.023 0.000 0.420 95 C C 1.259 176.232 174.990 -0.028 0.000 1.349 95 C CA 0.808 59.795 59.018 -0.053 0.000 1.821 95 C CB -0.413 27.296 27.740 -0.052 0.000 2.637 95 C HN 0.949 nan 8.230 nan 0.000 0.605 96 T N 2.102 116.643 114.554 -0.020 0.000 2.906 96 T HA 0.652 5.015 4.350 0.023 0.000 0.295 96 T C -0.799 173.905 174.700 0.007 0.000 1.061 96 T CA -0.805 61.291 62.100 -0.007 0.000 1.000 96 T CB 0.809 69.670 68.868 -0.011 0.000 1.103 96 T HN 0.459 nan 8.240 nan 0.000 0.486 97 L N 2.124 123.362 121.223 0.026 0.000 2.350 97 L HA 0.561 4.915 4.340 0.023 0.000 0.275 97 L C -0.326 176.588 176.870 0.074 0.000 1.099 97 L CA -0.710 54.169 54.840 0.066 0.000 0.808 97 L CB 0.891 43.012 42.059 0.103 0.000 1.149 97 L HN 0.760 nan 8.230 nan 0.000 0.442 98 N N 2.780 121.548 118.700 0.113 0.000 2.287 98 N HA 0.712 5.465 4.740 0.023 0.000 0.289 98 N C -1.228 174.400 175.510 0.197 0.000 1.066 98 N CA -0.505 52.579 53.050 0.056 0.000 0.841 98 N CB 2.055 40.554 38.487 0.021 0.000 1.599 98 N HN 0.423 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.541 4.527 0.023 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574