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_A 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 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.927 120.745 119.800 0.030 0.000 2.271 2 Q HA 0.661 4.985 4.340 -0.027 0.000 0.258 2 Q C -0.959 175.064 176.000 0.039 0.000 0.936 2 Q CA -0.632 55.190 55.803 0.032 0.000 0.909 2 Q CB 0.978 29.739 28.738 0.038 0.000 1.253 2 Q HN 0.389 nan 8.270 nan 0.000 0.440 3 I N 4.084 124.676 120.570 0.037 0.000 2.382 3 I HA 0.258 4.412 4.170 -0.027 0.000 0.286 3 I C 0.429 176.578 176.117 0.052 0.000 1.002 3 I CA -0.746 60.580 61.300 0.043 0.000 1.135 3 I CB 1.718 39.733 38.000 0.025 0.000 1.288 3 I HN 0.730 nan 8.210 nan 0.000 0.448 4 T N 3.421 118.030 114.554 0.092 0.000 2.770 4 T HA 0.476 4.810 4.350 -0.027 0.000 0.281 4 T C 0.448 175.170 174.700 0.037 0.000 0.981 4 T CA -0.481 61.680 62.100 0.101 0.000 0.955 4 T CB 1.268 70.307 68.868 0.284 0.000 1.060 4 T HN 0.494 nan 8.240 nan 0.000 0.531 5 L N -0.673 120.478 121.223 -0.120 0.000 3.168 5 L HA 0.337 4.661 4.340 -0.027 0.000 0.277 5 L C 1.047 177.780 176.870 -0.227 0.000 1.245 5 L CA -0.565 54.176 54.840 -0.165 0.000 1.035 5 L CB -0.102 41.830 42.059 -0.211 0.000 1.399 5 L HN 0.741 nan 8.230 nan 0.000 0.580 6 W N 0.770 122.067 121.300 -0.005 0.000 2.374 6 W HA -0.117 4.527 4.660 -0.026 0.000 0.288 6 W C 1.526 178.042 176.519 -0.006 0.000 1.218 6 W CA 0.611 57.953 57.345 -0.006 0.000 1.245 6 W CB 0.061 29.519 29.460 -0.004 0.000 1.126 6 W HN -0.040 nan 8.180 nan 0.000 0.545 7 K N -0.127 120.384 120.400 0.185 0.000 2.395 7 K HA 0.367 4.671 4.320 -0.027 0.000 0.245 7 K C -0.293 176.336 176.600 0.047 0.000 1.017 7 K CA -1.098 55.249 56.287 0.100 0.000 0.852 7 K CB 0.867 33.424 32.500 0.095 0.000 1.311 7 K HN -0.256 nan 8.250 nan 0.000 0.452 8 R N 1.933 122.450 120.500 0.029 0.000 2.523 8 R HA 0.035 4.359 4.340 -0.027 0.000 0.281 8 R C -1.842 174.466 176.300 0.014 0.000 0.969 8 R CA -0.807 55.299 56.100 0.011 0.000 1.093 8 R CB -0.029 30.276 30.300 0.009 0.000 0.917 8 R HN 0.427 nan 8.270 nan 0.000 0.408 9 P HA 0.085 nan 4.420 nan 0.000 0.238 9 P C -0.643 176.660 177.300 0.005 0.000 1.794 9 P CA 0.162 63.266 63.100 0.006 0.000 1.088 9 P CB 0.173 31.870 31.700 -0.004 0.000 1.923 10 L N 3.396 124.625 121.223 0.010 0.000 2.334 10 L HA 0.514 4.838 4.340 -0.027 0.000 0.277 10 L C 0.862 177.738 176.870 0.010 0.000 1.075 10 L CA -0.881 53.964 54.840 0.008 0.000 0.804 10 L CB 1.566 43.630 42.059 0.010 0.000 1.174 10 L HN 0.124 nan 8.230 nan 0.000 0.438 11 V N -1.211 118.708 119.914 0.008 0.000 2.962 11 V HA 0.640 4.744 4.120 -0.027 0.000 0.313 11 V C 0.051 176.152 176.094 0.012 0.000 1.099 11 V CA -0.805 61.502 62.300 0.012 0.000 0.971 11 V CB 1.660 33.489 31.823 0.010 0.000 1.028 11 V HN 0.798 nan 8.190 nan 0.000 0.430 12 T N 1.778 116.342 114.554 0.016 0.000 2.907 12 T HA 0.715 5.049 4.350 -0.027 0.000 0.298 12 T C -0.069 174.641 174.700 0.016 0.000 1.017 12 T CA -0.174 61.934 62.100 0.014 0.000 1.118 12 T CB 0.842 69.719 68.868 0.015 0.000 0.948 12 T HN 1.380 nan 8.240 nan 0.000 0.531 13 I N -1.413 119.163 120.570 0.010 0.000 2.934 13 I HA 0.777 4.931 4.170 -0.027 0.000 0.306 13 I C -0.879 175.240 176.117 0.004 0.000 1.110 13 I CA -1.506 59.800 61.300 0.010 0.000 1.019 13 I CB 2.530 40.533 38.000 0.005 0.000 1.227 13 I HN 0.672 nan 8.210 nan 0.000 0.434 14 K N 5.216 125.618 120.400 0.004 0.000 2.545 14 K HA 0.684 4.988 4.320 -0.027 0.000 0.252 14 K C -2.006 174.589 176.600 -0.008 0.000 0.948 14 K CA -0.615 55.670 56.287 -0.003 0.000 0.827 14 K CB 2.118 34.617 32.500 -0.000 0.000 1.128 14 K HN 0.840 nan 8.250 nan 0.000 0.429 15 I N 2.642 123.201 120.570 -0.019 0.000 2.656 15 I HA 0.392 4.546 4.170 -0.027 0.000 0.292 15 I C 0.351 176.442 176.117 -0.043 0.000 1.144 15 I CA -0.016 61.266 61.300 -0.030 0.000 1.038 15 I CB 1.861 39.838 38.000 -0.039 0.000 1.244 15 I HN 0.879 nan 8.210 nan 0.000 0.420 16 G N 4.700 113.472 108.800 -0.046 0.000 2.341 16 G HA2 -0.148 3.796 3.960 -0.027 0.000 0.292 16 G HA3 -0.148 3.796 3.960 -0.027 0.000 0.292 16 G C 1.035 175.913 174.900 -0.036 0.000 1.021 16 G CA 0.571 45.640 45.100 -0.052 0.000 0.905 16 G HN 2.107 nan 8.290 nan 0.000 0.508 17 G N -2.136 106.649 108.800 -0.025 0.000 2.168 17 G HA2 -0.256 3.688 3.960 -0.027 0.000 0.263 17 G HA3 -0.256 3.688 3.960 -0.027 0.000 0.263 17 G C 0.223 175.112 174.900 -0.018 0.000 0.977 17 G CA 1.261 46.350 45.100 -0.018 0.000 0.659 17 G HN 1.191 nan 8.290 nan 0.000 0.533 18 Q N -0.741 119.046 119.800 -0.022 0.000 2.345 18 Q HA 0.739 5.062 4.340 -0.027 0.000 0.268 18 Q C 0.033 176.023 176.000 -0.017 0.000 1.054 18 Q CA -0.841 54.949 55.803 -0.021 0.000 0.835 18 Q CB 1.929 30.651 28.738 -0.028 0.000 1.339 18 Q HN 0.316 nan 8.270 nan 0.000 0.447 19 L N 1.858 123.073 121.223 -0.013 0.000 2.309 19 L HA 0.573 4.897 4.340 -0.027 0.000 0.282 19 L C -0.253 176.611 176.870 -0.010 0.000 1.036 19 L CA -0.469 54.366 54.840 -0.009 0.000 0.806 19 L CB 0.878 42.934 42.059 -0.005 0.000 1.220 19 L HN 0.427 nan 8.230 nan 0.000 0.429 20 K N 1.890 122.285 120.400 -0.008 0.000 2.512 20 K HA 0.443 4.747 4.320 -0.027 0.000 0.263 20 K C -1.292 175.306 176.600 -0.004 0.000 0.966 20 K CA -0.892 55.390 56.287 -0.009 0.000 0.851 20 K CB 3.028 35.519 32.500 -0.014 0.000 1.395 20 K HN 0.465 nan 8.250 nan 0.000 0.440 21 E N 0.672 120.870 120.200 -0.004 0.000 2.214 21 E HA 0.620 4.953 4.350 -0.027 0.000 0.274 21 E C -1.563 175.035 176.600 -0.002 0.000 0.977 21 E CA -0.621 55.779 56.400 -0.001 0.000 0.827 21 E CB 1.524 31.224 29.700 0.000 0.000 1.130 21 E HN 0.620 nan 8.360 nan 0.000 0.394 22 A N 3.375 126.194 122.820 -0.001 0.000 2.572 22 A HA 0.499 4.803 4.320 -0.027 0.000 0.295 22 A C -1.803 175.780 177.584 -0.001 0.000 1.072 22 A CA -0.769 51.267 52.037 -0.002 0.000 0.691 22 A CB 1.242 20.241 19.000 -0.002 0.000 1.291 22 A HN 0.552 nan 8.150 nan 0.000 0.404 23 L N 1.842 123.063 121.223 -0.003 0.000 2.276 23 L HA 0.525 4.849 4.340 -0.027 0.000 0.286 23 L C -0.642 176.224 176.870 -0.006 0.000 1.061 23 L CA -0.194 54.644 54.840 -0.004 0.000 0.807 23 L CB 0.516 42.571 42.059 -0.005 0.000 1.177 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 L N 5.222 126.441 121.223 -0.007 0.000 2.456 24 L HA 0.230 4.554 4.340 -0.027 0.000 0.277 24 L C -0.390 176.473 176.870 -0.011 0.000 1.124 24 L CA 0.103 54.937 54.840 -0.010 0.000 0.880 24 L CB 0.174 42.225 42.059 -0.014 0.000 1.192 24 L HN 0.616 nan 8.230 nan 0.000 0.463 25 D N 1.930 122.324 120.400 -0.009 0.000 2.420 25 D HA 0.108 4.732 4.640 -0.027 0.000 0.255 25 D C 1.104 177.400 176.300 -0.007 0.000 1.185 25 D CA -0.429 53.566 54.000 -0.009 0.000 0.904 25 D CB 1.394 42.191 40.800 -0.006 0.000 1.102 25 D HN 0.549 nan 8.370 nan 0.000 0.534 26 T N -0.243 114.306 114.554 -0.009 0.000 3.072 26 T HA 0.052 4.386 4.350 -0.027 0.000 0.266 26 T C 1.628 176.326 174.700 -0.003 0.000 1.127 26 T CA 0.569 62.667 62.100 -0.005 0.000 1.107 26 T CB 0.092 68.959 68.868 -0.003 0.000 0.910 26 T HN 0.305 nan 8.240 nan 0.000 0.513 27 G N 0.504 109.300 108.800 -0.006 0.000 3.233 27 G HA2 0.529 4.473 3.960 -0.027 0.000 0.227 27 G HA3 0.529 4.473 3.960 -0.027 0.000 0.227 27 G C 0.309 175.209 174.900 0.000 0.000 1.175 27 G CA -0.036 45.061 45.100 -0.004 0.000 0.781 27 G HN 0.789 nan 8.290 nan 0.000 0.542 28 A N 0.317 123.138 122.820 0.002 0.000 2.304 28 A HA 0.554 4.858 4.320 -0.027 0.000 0.314 28 A C 0.541 178.130 177.584 0.009 0.000 1.187 28 A CA -0.531 51.510 52.037 0.006 0.000 0.810 28 A CB 1.041 20.044 19.000 0.005 0.000 1.183 28 A HN 0.033 nan 8.150 nan 0.000 0.487 29 D N 0.949 121.357 120.400 0.012 0.000 2.117 29 D HA -0.043 4.581 4.640 -0.027 0.000 0.198 29 D C 0.081 176.390 176.300 0.016 0.000 0.982 29 D CA 1.532 55.540 54.000 0.013 0.000 0.828 29 D CB 0.268 41.077 40.800 0.015 0.000 0.967 29 D HN 0.632 nan 8.370 nan 0.000 0.464 30 D N -0.510 119.901 120.400 0.019 0.000 2.467 30 D HA 0.285 4.909 4.640 -0.027 0.000 0.245 30 D C -0.337 175.976 176.300 0.022 0.000 1.038 30 D CA -0.314 53.701 54.000 0.024 0.000 1.038 30 D CB 1.527 42.346 40.800 0.030 0.000 1.278 30 D HN -0.260 nan 8.370 nan 0.000 0.564 31 T N 0.527 115.097 114.554 0.027 0.000 2.771 31 T HA 0.462 4.796 4.350 -0.027 0.000 0.281 31 T C -0.341 174.375 174.700 0.027 0.000 0.982 31 T CA -0.503 61.611 62.100 0.022 0.000 0.978 31 T CB 0.980 69.862 68.868 0.023 0.000 0.930 31 T HN 0.045 nan 8.240 nan 0.000 0.447 32 V N 5.534 125.459 119.914 0.018 0.000 2.483 32 V HA 0.519 4.623 4.120 -0.027 0.000 0.297 32 V C -0.403 175.694 176.094 0.005 0.000 1.027 32 V CA -0.860 61.451 62.300 0.017 0.000 0.855 32 V CB 1.458 33.289 31.823 0.015 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 2.962 124.185 121.223 0.001 0.000 2.330 33 L HA 0.603 4.927 4.340 -0.027 0.000 0.271 33 L C 0.475 177.333 176.870 -0.019 0.000 1.013 33 L CA -0.807 54.025 54.840 -0.013 0.000 0.816 33 L CB 2.214 44.258 42.059 -0.025 0.000 1.287 33 L HN 0.615 nan 8.230 nan 0.000 0.435 34 E N 0.570 120.756 120.200 -0.024 0.000 2.442 34 E HA -0.042 4.292 4.350 -0.027 0.000 0.260 34 E C -0.377 176.200 176.600 -0.038 0.000 1.148 34 E CA -0.260 56.123 56.400 -0.028 0.000 0.976 34 E CB 0.421 30.106 29.700 -0.026 0.000 0.967 34 E HN 0.344 nan 8.360 nan 0.000 0.454 35 E N 2.036 122.211 120.200 -0.041 0.000 2.694 35 E HA -0.065 4.268 4.350 -0.027 0.000 0.250 35 E C -0.853 175.716 176.600 -0.052 0.000 0.963 35 E CA 0.901 57.272 56.400 -0.049 0.000 0.949 35 E CB -0.073 29.600 29.700 -0.045 0.000 0.911 35 E HN 0.421 nan 8.360 nan 0.000 0.500 36 M N 2.273 121.833 119.600 -0.068 0.000 2.471 36 M HA 0.612 5.076 4.480 -0.027 0.000 0.284 36 M C -1.173 175.070 176.300 -0.095 0.000 1.203 36 M CA -0.957 54.298 55.300 -0.075 0.000 0.915 36 M CB 1.794 34.345 32.600 -0.082 0.000 1.734 36 M HN 0.293 nan 8.290 nan 0.000 0.485 37 A N 3.841 126.616 122.820 -0.076 0.000 2.473 37 A HA 0.575 4.879 4.320 -0.027 0.000 0.282 37 A C -0.669 176.841 177.584 -0.124 0.000 1.163 37 A CA -0.152 51.842 52.037 -0.072 0.000 0.827 37 A CB -0.452 18.525 19.000 -0.038 0.000 1.098 37 A HN 0.799 nan 8.150 nan 0.000 0.515 38 L N 4.692 125.791 121.223 -0.207 0.000 2.331 38 L HA 0.492 4.816 4.340 -0.027 0.000 0.275 38 L C -1.706 175.081 176.870 -0.140 0.000 1.022 38 L CA -1.938 52.713 54.840 -0.314 0.000 0.812 38 L CB 1.987 43.548 42.059 -0.831 0.000 1.257 38 L HN 0.566 nan 8.230 nan 0.000 0.435 39 P HA 0.490 nan 4.420 nan 0.000 0.276 39 P C -0.118 177.274 177.300 0.153 0.000 1.244 39 P CA 0.084 63.212 63.100 0.047 0.000 0.801 39 P CB 1.410 33.126 31.700 0.027 0.000 1.006 40 G N 0.518 109.443 108.800 0.208 0.000 2.631 40 G HA2 -0.057 3.886 3.960 -0.027 0.000 0.504 40 G HA3 -0.057 3.886 3.960 -0.027 0.000 0.504 40 G C -0.657 174.444 174.900 0.334 0.000 1.306 40 G CA -0.416 44.828 45.100 0.240 0.000 0.897 40 G HN 0.916 nan 8.290 nan 0.000 0.520 41 K N -0.145 120.377 120.400 0.203 0.000 2.120 41 K HA 0.591 4.895 4.320 -0.027 0.000 0.245 41 K C 0.232 176.864 176.600 0.054 0.000 1.024 41 K CA 0.294 56.617 56.287 0.060 0.000 0.906 41 K CB 1.334 33.812 32.500 -0.037 0.000 1.051 41 K HN 1.401 nan 8.250 nan 0.000 0.491 42 W N -0.911 120.235 121.300 -0.255 0.000 3.025 42 W HA 0.515 5.159 4.660 -0.027 0.000 0.343 42 W C -1.393 174.973 176.519 -0.255 0.000 1.246 42 W CA -0.959 56.100 57.345 -0.476 0.000 1.178 42 W CB 0.803 29.689 29.460 -0.957 0.000 1.463 42 W HN 0.295 nan 8.180 nan 0.000 0.578 43 K N 1.878 122.339 120.400 0.102 0.000 2.371 43 K HA 0.434 4.737 4.320 -0.027 0.000 0.251 43 K C -2.613 174.171 176.600 0.306 0.000 0.934 43 K CA -1.885 54.436 56.287 0.056 0.000 0.798 43 K CB 2.963 35.459 32.500 -0.007 0.000 1.204 43 K HN 0.069 nan 8.250 nan 0.000 0.427 44 P HA 0.235 nan 4.420 nan 0.000 0.276 44 P C -0.531 176.851 177.300 0.138 0.000 1.230 44 P CA -0.225 63.054 63.100 0.299 0.000 0.776 44 P CB 1.190 33.049 31.700 0.265 0.000 0.888 45 R N 2.883 123.447 120.500 0.108 0.000 2.799 45 R HA 0.649 4.973 4.340 -0.027 0.000 0.270 45 R C -0.940 175.399 176.300 0.065 0.000 1.010 45 R CA -0.976 55.165 56.100 0.067 0.000 0.916 45 R CB 1.845 32.181 30.300 0.061 0.000 1.228 45 R HN 0.490 nan 8.270 nan 0.000 0.469 46 M N 3.601 123.231 119.600 0.049 0.000 2.464 46 M HA 0.475 4.939 4.480 -0.027 0.000 0.308 46 M C -0.485 175.858 176.300 0.073 0.000 1.127 46 M CA -0.886 54.458 55.300 0.073 0.000 0.913 46 M CB 2.261 34.868 32.600 0.012 0.000 1.689 46 M HN 0.493 nan 8.290 nan 0.000 0.445 47 I N -0.753 119.882 120.570 0.108 0.000 2.646 47 I HA 0.972 5.126 4.170 -0.027 0.000 0.299 47 I C -0.054 176.135 176.117 0.120 0.000 1.036 47 I CA -0.865 60.486 61.300 0.086 0.000 1.074 47 I CB 2.074 40.111 38.000 0.063 0.000 1.258 47 I HN 0.664 nan 8.210 nan 0.000 0.430 48 G N 1.970 110.824 108.800 0.091 0.000 2.416 48 G HA2 0.736 4.680 3.960 -0.027 0.000 0.329 48 G HA3 0.736 4.680 3.960 -0.027 0.000 0.329 48 G C -0.593 174.345 174.900 0.064 0.000 1.173 48 G CA -0.621 44.541 45.100 0.103 0.000 0.929 48 G HN 1.050 nan 8.290 nan 0.000 0.475 49 G N -0.209 108.625 108.800 0.056 0.000 3.222 49 G HA2 0.489 4.432 3.960 -0.027 0.000 0.263 49 G HA3 0.489 4.432 3.960 -0.027 0.000 0.263 49 G C -0.937 173.977 174.900 0.024 0.000 1.312 49 G CA -0.875 44.242 45.100 0.029 0.000 0.934 49 G HN 0.562 nan 8.290 nan 0.000 0.577 50 I N 1.395 121.970 120.570 0.010 0.000 2.668 50 I HA 0.335 4.488 4.170 -0.027 0.000 0.285 50 I C 1.580 177.697 176.117 0.001 0.000 1.168 50 I CA 1.987 63.290 61.300 0.005 0.000 1.424 50 I CB 0.562 38.560 38.000 -0.003 0.000 1.377 50 I HN 1.218 nan 8.210 nan 0.000 0.560 51 G N 4.542 113.346 108.800 0.006 0.000 4.039 51 G HA2 -0.204 3.740 3.960 -0.027 0.000 0.220 51 G HA3 -0.204 3.740 3.960 -0.027 0.000 0.220 51 G C 0.572 175.476 174.900 0.007 0.000 1.391 51 G CA 0.105 45.205 45.100 0.001 0.000 0.920 51 G HN 1.140 nan 8.290 nan 0.000 0.599 52 G N -0.537 108.257 108.800 -0.009 0.000 3.140 52 G HA2 0.880 4.823 3.960 -0.027 0.000 0.271 52 G HA3 0.880 4.823 3.960 -0.027 0.000 0.271 52 G C -0.438 174.493 174.900 0.053 0.000 1.370 52 G CA -0.192 44.886 45.100 -0.037 0.000 1.014 52 G HN 1.269 nan 8.290 nan 0.000 0.541 53 F N -1.042 118.908 119.950 -0.000 0.000 2.613 53 F HA 0.857 5.384 4.527 -0.000 0.000 0.342 53 F C -0.335 175.465 175.800 -0.001 0.000 1.066 53 F CA -1.559 56.441 58.000 0.000 0.000 1.002 53 F CB 1.810 40.811 39.000 0.003 0.000 1.319 53 F HN 0.588 nan 8.300 nan 0.000 0.495 54 V N -1.457 118.580 119.914 0.206 0.000 2.932 54 V HA 0.519 4.623 4.120 -0.027 0.000 0.307 54 V C -1.111 175.129 176.094 0.245 0.000 1.147 54 V CA -1.531 60.831 62.300 0.104 0.000 0.951 54 V CB 1.445 33.264 31.823 -0.007 0.000 1.031 54 V HN 0.867 nan 8.190 nan 0.000 0.426 55 K N 2.592 123.124 120.400 0.221 0.000 2.350 55 K HA 0.679 4.983 4.320 -0.027 0.000 0.279 55 K C -0.175 176.461 176.600 0.060 0.000 1.027 55 K CA -0.219 56.158 56.287 0.149 0.000 0.969 55 K CB 1.554 34.137 32.500 0.138 0.000 0.954 55 K HN 1.029 nan 8.250 nan 0.000 0.474 56 V N -0.508 119.431 119.914 0.041 0.000 3.130 56 V HA 0.542 4.646 4.120 -0.027 0.000 0.310 56 V C -0.832 175.234 176.094 -0.047 0.000 1.158 56 V CA -1.396 60.898 62.300 -0.009 0.000 1.029 56 V CB 1.950 33.785 31.823 0.021 0.000 1.057 56 V HN 0.677 nan 8.190 nan 0.000 0.436 57 R N 1.626 122.044 120.500 -0.136 0.000 2.255 57 R HA 0.459 4.783 4.340 -0.027 0.000 0.326 57 R C -0.612 175.650 176.300 -0.064 0.000 0.986 57 R CA -0.413 55.541 56.100 -0.245 0.000 0.847 57 R CB 1.693 31.551 30.300 -0.736 0.000 1.111 57 R HN 0.881 nan 8.270 nan 0.000 0.452 58 Q N 3.466 123.265 119.800 -0.000 0.000 2.322 58 Q HA 0.175 4.499 4.340 -0.027 0.000 0.256 58 Q C -1.390 174.580 176.000 -0.050 0.000 0.960 58 Q CA -0.383 55.441 55.803 0.037 0.000 0.934 58 Q CB 0.658 29.433 28.738 0.061 0.000 1.200 58 Q HN 0.496 nan 8.270 nan 0.000 0.435 59 Y N 2.580 122.946 120.300 0.110 0.000 2.331 59 Y HA 0.275 4.808 4.550 -0.028 0.000 0.338 59 Y C -0.183 175.761 175.900 0.073 0.000 0.992 59 Y CA -0.824 57.341 58.100 0.109 0.000 1.121 59 Y CB 1.337 39.847 38.460 0.084 0.000 1.184 59 Y HN 0.580 nan 8.280 nan 0.000 0.469 60 D N 2.233 122.747 120.400 0.189 0.000 2.253 60 D HA 0.190 4.814 4.640 -0.027 0.000 0.249 60 D C -0.296 176.074 176.300 0.117 0.000 1.049 60 D CA -0.344 53.730 54.000 0.122 0.000 0.929 60 D CB 1.096 41.942 40.800 0.077 0.000 1.176 60 D HN 0.567 nan 8.370 nan 0.000 0.437 61 Q N -0.256 119.593 119.800 0.082 0.000 2.451 61 Q HA -0.170 4.154 4.340 -0.027 0.000 0.305 61 Q C -0.547 175.492 176.000 0.065 0.000 1.345 61 Q CA 0.380 56.221 55.803 0.064 0.000 0.854 61 Q CB -0.990 27.780 28.738 0.054 0.000 1.162 61 Q HN 0.330 nan 8.270 nan 0.000 0.440 62 I N 0.866 121.476 120.570 0.067 0.000 2.342 62 I HA 0.306 4.460 4.170 -0.027 0.000 0.291 62 I C -1.943 174.189 176.117 0.025 0.000 1.010 62 I CA -2.722 58.604 61.300 0.043 0.000 1.308 62 I CB 0.582 38.601 38.000 0.032 0.000 1.400 62 I HN -0.071 nan 8.210 nan 0.000 0.488 63 P HA 0.399 nan 4.420 nan 0.000 0.276 63 P C -0.522 176.781 177.300 0.005 0.000 1.230 63 P CA -0.128 62.980 63.100 0.012 0.000 0.776 63 P CB 1.020 32.726 31.700 0.009 0.000 0.888 64 I N 1.115 121.693 120.570 0.013 0.000 2.649 64 I HA 0.294 4.448 4.170 -0.027 0.000 0.289 64 I C -1.114 175.017 176.117 0.023 0.000 1.222 64 I CA -0.827 60.479 61.300 0.011 0.000 1.046 64 I CB 1.942 39.947 38.000 0.008 0.000 1.272 64 I HN 0.207 nan 8.210 nan 0.000 0.425 65 E N 7.788 128.002 120.200 0.023 0.000 2.134 65 E HA 0.572 4.906 4.350 -0.027 0.000 0.278 65 E C -1.287 175.340 176.600 0.046 0.000 0.959 65 E CA -0.486 55.937 56.400 0.038 0.000 0.783 65 E CB 1.279 30.994 29.700 0.024 0.000 1.095 65 E HN 0.567 nan 8.360 nan 0.000 0.399 69 H N 1.417 120.489 119.070 0.004 0.000 2.551 69 H HA 0.312 4.852 4.556 -0.027 0.000 0.321 69 H C -0.440 174.890 175.328 0.004 0.000 1.028 69 H CA -0.419 55.632 56.048 0.005 0.000 1.215 69 H CB 1.587 31.353 29.762 0.006 0.000 1.414 69 H HN 0.024 nan 8.280 nan 0.000 0.480 70 K N 3.067 123.507 120.400 0.067 0.000 2.297 70 K HA 0.298 4.602 4.320 -0.027 0.000 0.286 70 K C 0.132 176.766 176.600 0.058 0.000 1.053 70 K CA -0.341 55.974 56.287 0.048 0.000 0.940 70 K CB 1.194 33.705 32.500 0.018 0.000 1.019 70 K HN 0.357 nan 8.250 nan 0.000 0.475 71 V N 0.303 120.247 119.914 0.050 0.000 3.167 71 V HA 0.676 4.780 4.120 -0.027 0.000 0.310 71 V C -0.747 175.366 176.094 0.032 0.000 1.207 71 V CA -1.074 61.251 62.300 0.043 0.000 1.059 71 V CB 1.874 33.723 31.823 0.043 0.000 1.079 71 V HN 0.650 nan 8.190 nan 0.000 0.446 72 I N 0.700 121.289 120.570 0.031 0.000 2.571 72 I HA 0.823 4.977 4.170 -0.027 0.000 0.289 72 I C 0.195 176.332 176.117 0.033 0.000 1.115 72 I CA 0.028 61.346 61.300 0.030 0.000 1.045 72 I CB 1.860 39.877 38.000 0.028 0.000 1.238 72 I HN 1.212 nan 8.210 nan 0.000 0.424 73 G N 3.182 112.005 108.800 0.038 0.000 2.490 73 G HA2 0.365 4.309 3.960 -0.027 0.000 0.308 73 G HA3 0.365 4.309 3.960 -0.027 0.000 0.308 73 G C -1.311 173.623 174.900 0.057 0.000 1.286 73 G CA -0.420 44.706 45.100 0.043 0.000 0.825 73 G HN 0.310 nan 8.290 nan 0.000 0.479 74 T N 0.339 114.929 114.554 0.060 0.000 2.851 74 T HA 0.504 4.838 4.350 -0.027 0.000 0.298 74 T C -0.230 174.518 174.700 0.081 0.000 0.977 74 T CA 0.077 62.225 62.100 0.080 0.000 1.126 74 T CB 1.237 70.146 68.868 0.068 0.000 0.916 74 T HN 0.494 nan 8.240 nan 0.000 0.529 75 V N 5.091 125.075 119.914 0.117 0.000 2.588 75 V HA 0.436 4.540 4.120 -0.027 0.000 0.304 75 V C -0.243 175.947 176.094 0.159 0.000 1.042 75 V CA -0.909 61.452 62.300 0.103 0.000 0.877 75 V CB 1.745 33.605 31.823 0.061 0.000 0.996 75 V HN 0.712 nan 8.190 nan 0.000 0.425 76 L N 5.052 126.340 121.223 0.107 0.000 2.307 76 L HA 0.699 5.023 4.340 -0.027 0.000 0.282 76 L C -0.670 176.250 176.870 0.084 0.000 1.051 76 L CA -0.773 54.130 54.840 0.105 0.000 0.804 76 L CB 1.710 43.807 42.059 0.064 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 1.881 121.851 119.914 0.093 0.000 2.487 77 V HA 0.938 5.042 4.120 -0.027 0.000 0.298 77 V C 0.336 176.418 176.094 -0.020 0.000 1.028 77 V CA -0.279 62.042 62.300 0.035 0.000 0.860 77 V CB 1.317 33.173 31.823 0.055 0.000 0.991 77 V HN 1.017 nan 8.190 nan 0.000 0.427 78 G N 4.668 113.451 108.800 -0.028 0.000 2.428 78 G HA2 0.493 4.437 3.960 -0.027 0.000 0.304 78 G HA3 0.493 4.437 3.960 -0.027 0.000 0.304 78 G C -3.124 171.756 174.900 -0.033 0.000 1.303 78 G CA -0.555 44.521 45.100 -0.040 0.000 0.825 78 G HN 0.400 nan 8.290 nan 0.000 0.484 79 P HA 0.188 nan 4.420 nan 0.000 0.225 79 P C 0.209 177.489 177.300 -0.033 0.000 1.768 79 P CA 0.323 63.401 63.100 -0.036 0.000 0.943 79 P CB -0.127 31.547 31.700 -0.043 0.000 1.936 80 T N 1.568 116.107 114.554 -0.025 0.000 2.909 80 T HA 0.333 4.667 4.350 -0.027 0.000 0.289 80 T C -1.389 173.298 174.700 -0.022 0.000 1.005 80 T CA -2.013 60.074 62.100 -0.021 0.000 1.084 80 T CB 0.824 69.684 68.868 -0.012 0.000 0.975 80 T HN 0.043 nan 8.240 nan 0.000 0.509 81 P HA 0.333 nan 4.420 nan 0.000 0.249 81 P C -0.432 176.859 177.300 -0.015 0.000 1.229 81 P CA -0.018 63.071 63.100 -0.019 0.000 0.788 81 P CB 0.190 31.878 31.700 -0.020 0.000 1.072 82 A N -0.114 122.698 122.820 -0.014 0.000 2.547 82 A HA 0.483 4.787 4.320 -0.027 0.000 0.297 82 A C -0.842 176.736 177.584 -0.010 0.000 1.056 82 A CA -0.715 51.315 52.037 -0.011 0.000 0.688 82 A CB 0.765 19.760 19.000 -0.009 0.000 1.282 82 A HN -0.157 nan 8.150 nan 0.000 0.400 83 N N 0.874 119.568 118.700 -0.010 0.000 2.475 83 N HA 0.406 5.130 4.740 -0.027 0.000 0.267 83 N C -0.947 174.559 175.510 -0.005 0.000 1.169 83 N CA 0.527 53.572 53.050 -0.009 0.000 0.947 83 N CB 0.800 39.281 38.487 -0.010 0.000 1.061 83 N HN 0.551 nan 8.380 nan 0.000 0.466 84 I N 3.226 123.794 120.570 -0.003 0.000 2.447 84 I HA 0.267 4.420 4.170 -0.027 0.000 0.287 84 I C -0.395 175.723 176.117 0.001 0.000 1.023 84 I CA -0.689 60.611 61.300 -0.001 0.000 1.083 84 I CB 1.712 39.712 38.000 0.000 0.000 1.245 84 I HN 0.176 nan 8.210 nan 0.000 0.434 85 I N 5.677 126.247 120.570 -0.000 0.000 2.304 85 I HA 0.371 4.525 4.170 -0.027 0.000 0.291 85 I C 0.885 177.002 176.117 0.001 0.000 1.018 85 I CA 0.013 61.313 61.300 0.001 0.000 1.260 85 I CB 0.483 38.482 38.000 -0.003 0.000 1.390 85 I HN 0.599 nan 8.210 nan 0.000 0.475 86 G N 5.794 114.597 108.800 0.005 0.000 2.557 86 G HA2 0.384 4.328 3.960 -0.027 0.000 0.302 86 G HA3 0.384 4.328 3.960 -0.027 0.000 0.302 86 G C 0.850 175.752 174.900 0.004 0.000 1.311 86 G CA -0.542 44.562 45.100 0.006 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.123 120.626 120.500 0.005 0.000 2.152 87 R HA -0.117 4.207 4.340 -0.027 0.000 0.232 87 R C 2.364 178.667 176.300 0.006 0.000 1.117 87 R CA 1.288 57.390 56.100 0.004 0.000 0.981 87 R CB -0.128 30.175 30.300 0.005 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.269 119.975 118.700 0.011 0.000 2.205 88 N HA -0.191 4.533 4.740 -0.027 0.000 0.186 88 N C 1.542 177.060 175.510 0.014 0.000 1.015 88 N CA 1.435 54.494 53.050 0.014 0.000 0.862 88 N CB -0.229 38.270 38.487 0.021 0.000 0.986 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.536 120.694 121.223 0.011 0.000 2.357 89 L HA 0.227 4.551 4.340 -0.027 0.000 0.211 89 L C 2.604 179.473 176.870 -0.002 0.000 1.075 89 L CA 0.178 55.023 54.840 0.009 0.000 0.830 89 L CB -0.225 41.840 42.059 0.011 0.000 0.996 89 L HN -0.005 nan 8.230 nan 0.000 0.467 90 M N 0.191 119.785 119.600 -0.009 0.000 2.229 90 M HA -0.143 4.321 4.480 -0.027 0.000 0.264 90 M C 2.429 178.715 176.300 -0.023 0.000 1.063 90 M CA 2.123 57.410 55.300 -0.023 0.000 1.114 90 M CB -0.606 31.981 32.600 -0.021 0.000 1.387 90 M HN 0.421 nan 8.290 nan 0.000 0.420 91 T N -1.851 112.698 114.554 -0.009 0.000 2.720 91 T HA -0.201 4.133 4.350 -0.027 0.000 0.268 91 T C 1.710 176.408 174.700 -0.003 0.000 1.037 91 T CA 1.187 63.284 62.100 -0.005 0.000 1.144 91 T CB -0.361 68.508 68.868 0.002 0.000 0.864 91 T HN 0.214 nan 8.240 nan 0.000 0.444 92 Q N 1.327 121.128 119.800 0.003 0.000 2.167 92 Q HA 0.153 4.477 4.340 -0.027 0.000 0.202 92 Q C 2.219 178.228 176.000 0.015 0.000 0.970 92 Q CA 1.080 56.892 55.803 0.014 0.000 0.855 92 Q CB -0.622 28.130 28.738 0.022 0.000 0.911 92 Q HN 0.940 nan 8.270 nan 0.000 0.438 93 I N -4.918 115.641 120.570 -0.018 0.000 3.793 93 I HA 0.359 4.513 4.170 -0.027 0.000 0.315 93 I C 0.856 176.916 176.117 -0.094 0.000 1.275 93 I CA 0.638 61.896 61.300 -0.069 0.000 1.214 93 I CB -0.054 37.833 38.000 -0.189 0.000 1.018 93 I HN 0.144 nan 8.210 nan 0.000 0.439 94 G N 1.363 110.137 108.800 -0.044 0.000 2.160 94 G HA2 -0.244 3.700 3.960 -0.027 0.000 0.244 94 G HA3 -0.244 3.700 3.960 -0.027 0.000 0.244 94 G C 0.190 175.062 174.900 -0.046 0.000 1.022 94 G CA -0.041 45.041 45.100 -0.030 0.000 0.741 94 G HN 0.518 nan 8.290 nan 0.000 0.508 95 C N 1.430 120.696 119.300 -0.056 0.000 2.653 95 C HA 0.636 5.080 4.460 -0.027 0.000 0.421 95 C C 1.242 176.217 174.990 -0.024 0.000 1.334 95 C CA 0.775 59.764 59.018 -0.048 0.000 1.885 95 C CB -0.322 27.390 27.740 -0.047 0.000 2.645 95 C HN 0.946 nan 8.230 nan 0.000 0.601 96 T N 1.967 116.510 114.554 -0.017 0.000 2.906 96 T HA 0.653 4.986 4.350 -0.027 0.000 0.295 96 T C -0.821 173.884 174.700 0.009 0.000 1.061 96 T CA -0.801 61.295 62.100 -0.005 0.000 1.000 96 T CB 0.818 69.680 68.868 -0.010 0.000 1.103 96 T HN 0.458 nan 8.240 nan 0.000 0.486 97 L N 2.073 123.312 121.223 0.027 0.000 2.334 97 L HA 0.567 4.890 4.340 -0.027 0.000 0.277 97 L C -0.396 176.516 176.870 0.069 0.000 1.075 97 L CA -0.714 54.165 54.840 0.066 0.000 0.804 97 L CB 0.930 43.051 42.059 0.104 0.000 1.174 97 L HN 0.758 nan 8.230 nan 0.000 0.438 98 N N 2.971 121.735 118.700 0.107 0.000 2.287 98 N HA 0.718 5.441 4.740 -0.027 0.000 0.289 98 N C -1.218 174.403 175.510 0.184 0.000 1.066 98 N CA -0.502 52.577 53.050 0.048 0.000 0.841 98 N CB 2.064 40.561 38.487 0.017 0.000 1.599 98 N HN 0.420 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574