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 1kjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.905 120.711 119.800 0.011 0.000 2.325 2 Q HA 0.637 4.976 4.340 -0.000 0.000 0.270 2 Q C -1.209 174.796 176.000 0.008 0.000 1.020 2 Q CA -0.555 55.252 55.803 0.006 0.000 0.785 2 Q CB 1.022 29.767 28.738 0.012 0.000 1.259 2 Q HN 0.387 nan 8.270 nan 0.000 0.452 3 I N 3.894 124.462 120.570 -0.005 0.000 2.339 3 I HA 0.260 4.429 4.170 -0.000 0.000 0.290 3 I C 0.611 176.713 176.117 -0.026 0.000 0.994 3 I CA -0.670 60.627 61.300 -0.004 0.000 1.191 3 I CB 1.633 39.626 38.000 -0.012 0.000 1.343 3 I HN 0.647 nan 8.210 nan 0.000 0.458 4 T N 3.785 118.330 114.554 -0.015 0.000 2.849 4 T HA 0.450 4.799 4.350 -0.000 0.000 0.284 4 T C 0.523 175.145 174.700 -0.131 0.000 1.004 4 T CA -0.661 61.381 62.100 -0.097 0.000 1.021 4 T CB 1.418 70.268 68.868 -0.030 0.000 1.013 4 T HN 0.482 nan 8.240 nan 0.000 0.527 5 L N 0.243 121.289 121.223 -0.295 0.000 2.872 5 L HA 0.302 4.642 4.340 -0.000 0.000 0.245 5 L C 1.252 178.028 176.870 -0.155 0.000 1.211 5 L CA -0.565 54.150 54.840 -0.208 0.000 1.013 5 L CB -0.384 41.543 42.059 -0.220 0.000 1.326 5 L HN 0.785 nan 8.230 nan 0.000 0.525 6 W N 1.154 122.447 121.300 -0.012 0.000 2.350 6 W HA -0.093 4.565 4.660 -0.003 0.000 0.289 6 W C 1.192 177.704 176.519 -0.012 0.000 1.215 6 W CA 0.550 57.888 57.345 -0.012 0.000 1.236 6 W CB 0.162 29.617 29.460 -0.008 0.000 1.130 6 W HN 0.029 nan 8.180 nan 0.000 0.541 7 K N -0.268 120.254 120.400 0.203 0.000 2.395 7 K HA 0.394 4.714 4.320 -0.000 0.000 0.245 7 K C -0.271 176.362 176.600 0.055 0.000 1.017 7 K CA -1.180 55.175 56.287 0.113 0.000 0.852 7 K CB 1.570 34.131 32.500 0.102 0.000 1.311 7 K HN -0.332 nan 8.250 nan 0.000 0.452 8 R N 2.214 122.734 120.500 0.034 0.000 2.538 8 R HA 0.028 4.367 4.340 -0.000 0.000 0.282 8 R C -1.960 174.347 176.300 0.010 0.000 1.009 8 R CA -0.978 55.129 56.100 0.012 0.000 1.063 8 R CB -0.192 30.112 30.300 0.008 0.000 0.945 8 R HN 0.285 nan 8.270 nan 0.000 0.414 9 P HA 0.036 nan 4.420 nan 0.000 0.249 9 P C -0.693 176.605 177.300 -0.003 0.000 1.737 9 P CA 0.306 63.403 63.100 -0.005 0.000 1.128 9 P CB 0.135 31.823 31.700 -0.019 0.000 1.942 10 L N 3.359 124.584 121.223 0.004 0.000 2.312 10 L HA 0.530 4.869 4.340 -0.000 0.000 0.281 10 L C 0.838 177.711 176.870 0.005 0.000 1.070 10 L CA -0.801 54.041 54.840 0.003 0.000 0.805 10 L CB 1.679 43.742 42.059 0.005 0.000 1.174 10 L HN 0.132 nan 8.230 nan 0.000 0.434 11 V N -0.758 119.157 119.914 0.002 0.000 3.159 11 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 11 V C -0.256 175.842 176.094 0.006 0.000 1.190 11 V CA -0.665 61.638 62.300 0.006 0.000 1.037 11 V CB 1.963 33.788 31.823 0.004 0.000 1.060 11 V HN 0.618 nan 8.190 nan 0.000 0.437 12 T N 3.908 118.468 114.554 0.011 0.000 2.806 12 T HA 0.700 5.049 4.350 -0.000 0.000 0.290 12 T C -0.029 174.678 174.700 0.012 0.000 0.966 12 T CA 0.098 62.204 62.100 0.009 0.000 1.060 12 T CB 0.360 69.234 68.868 0.011 0.000 0.927 12 T HN 0.911 nan 8.240 nan 0.000 0.485 13 I N 0.397 120.971 120.570 0.006 0.000 2.957 13 I HA 0.779 4.949 4.170 -0.000 0.000 0.310 13 I C -0.422 175.696 176.117 0.001 0.000 1.063 13 I CA -1.483 59.821 61.300 0.006 0.000 1.033 13 I CB 2.225 40.226 38.000 0.001 0.000 1.230 13 I HN 0.362 nan 8.210 nan 0.000 0.447 14 R N 4.177 124.678 120.500 0.002 0.000 2.476 14 R HA 0.746 5.085 4.340 -0.000 0.000 0.305 14 R C -1.813 174.482 176.300 -0.009 0.000 0.965 14 R CA -0.650 55.447 56.100 -0.004 0.000 0.867 14 R CB 1.843 32.144 30.300 0.000 0.000 1.176 14 R HN 0.904 nan 8.270 nan 0.000 0.447 15 I N 2.920 123.478 120.570 -0.019 0.000 2.644 15 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 15 I C 0.397 176.491 176.117 -0.039 0.000 1.180 15 I CA 0.008 61.290 61.300 -0.030 0.000 1.040 15 I CB 1.981 39.956 38.000 -0.041 0.000 1.255 15 I HN 0.878 nan 8.210 nan 0.000 0.422 16 G N 4.728 113.504 108.800 -0.040 0.000 2.321 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.287 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.287 16 G C 1.021 175.903 174.900 -0.031 0.000 1.018 16 G CA 0.574 45.648 45.100 -0.042 0.000 0.855 16 G HN 2.129 nan 8.290 nan 0.000 0.507 17 G N -2.191 106.596 108.800 -0.022 0.000 2.143 17 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 17 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 17 G C 0.103 174.993 174.900 -0.017 0.000 0.981 17 G CA 0.995 46.085 45.100 -0.016 0.000 0.665 17 G HN 1.166 nan 8.290 nan 0.000 0.528 18 Q N -0.764 119.023 119.800 -0.021 0.000 2.365 18 Q HA 0.708 5.048 4.340 -0.000 0.000 0.269 18 Q C -0.245 175.745 176.000 -0.017 0.000 1.061 18 Q CA -0.813 54.977 55.803 -0.020 0.000 0.816 18 Q CB 2.196 30.918 28.738 -0.027 0.000 1.325 18 Q HN 0.287 nan 8.270 nan 0.000 0.446 19 L N 2.288 123.503 121.223 -0.013 0.000 2.295 19 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 19 L C -0.365 176.499 176.870 -0.010 0.000 1.035 19 L CA -0.311 54.523 54.840 -0.009 0.000 0.806 19 L CB 1.043 43.099 42.059 -0.005 0.000 1.214 19 L HN 0.449 nan 8.230 nan 0.000 0.426 20 K N 2.217 122.612 120.400 -0.009 0.000 2.509 20 K HA 0.457 4.777 4.320 -0.000 0.000 0.266 20 K C -1.305 175.292 176.600 -0.006 0.000 0.987 20 K CA -0.944 55.337 56.287 -0.010 0.000 0.868 20 K CB 2.562 35.053 32.500 -0.016 0.000 1.421 20 K HN 0.424 nan 8.250 nan 0.000 0.444 21 E N 0.828 121.024 120.200 -0.006 0.000 2.174 21 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 21 E C -1.217 175.380 176.600 -0.006 0.000 0.992 21 E CA -0.591 55.807 56.400 -0.004 0.000 0.803 21 E CB 1.772 31.471 29.700 -0.002 0.000 1.090 21 E HN 0.557 nan 8.360 nan 0.000 0.396 22 A N 3.157 125.974 122.820 -0.005 0.000 2.435 22 A HA 0.482 4.802 4.320 -0.000 0.000 0.304 22 A C -1.320 176.259 177.584 -0.008 0.000 1.064 22 A CA -0.754 51.278 52.037 -0.008 0.000 0.727 22 A CB 1.145 20.140 19.000 -0.009 0.000 1.284 22 A HN 0.520 nan 8.150 nan 0.000 0.415 23 L N 2.038 123.255 121.223 -0.010 0.000 2.290 23 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 23 L C -0.915 175.946 176.870 -0.015 0.000 1.078 23 L CA -0.397 54.436 54.840 -0.012 0.000 0.815 23 L CB 0.529 42.580 42.059 -0.013 0.000 1.162 23 L HN 0.526 nan 8.230 nan 0.000 0.435 24 L N 5.841 127.054 121.223 -0.017 0.000 2.407 24 L HA 0.238 4.578 4.340 -0.000 0.000 0.282 24 L C 0.217 177.073 176.870 -0.023 0.000 1.110 24 L CA 0.625 55.453 54.840 -0.021 0.000 0.863 24 L CB -0.515 41.529 42.059 -0.025 0.000 1.207 24 L HN 0.713 nan 8.230 nan 0.000 0.454 25 N N 0.915 119.602 118.700 -0.022 0.000 2.626 25 N HA 0.100 4.840 4.740 -0.000 0.000 0.242 25 N C 1.004 176.500 175.510 -0.023 0.000 1.005 25 N CA -0.002 53.033 53.050 -0.024 0.000 0.905 25 N CB 0.834 39.307 38.487 -0.023 0.000 1.128 25 N HN 0.672 nan 8.380 nan 0.000 0.512 26 T N -0.520 114.019 114.554 -0.025 0.000 3.098 26 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 26 T C 1.493 176.180 174.700 -0.021 0.000 1.145 26 T CA 0.570 62.657 62.100 -0.021 0.000 1.092 26 T CB 0.004 68.861 68.868 -0.020 0.000 0.908 26 T HN 0.418 nan 8.240 nan 0.000 0.526 27 G N 0.266 109.050 108.800 -0.027 0.000 3.189 27 G HA2 0.557 4.516 3.960 -0.000 0.000 0.225 27 G HA3 0.557 4.516 3.960 -0.000 0.000 0.225 27 G C 0.292 175.174 174.900 -0.030 0.000 1.159 27 G CA -0.009 45.074 45.100 -0.029 0.000 0.763 27 G HN 0.803 nan 8.290 nan 0.000 0.549 28 A N 0.149 122.954 122.820 -0.025 0.000 2.331 28 A HA 0.571 4.890 4.320 -0.000 0.000 0.320 28 A C 0.464 178.039 177.584 -0.014 0.000 1.138 28 A CA -0.530 51.493 52.037 -0.023 0.000 0.790 28 A CB 1.194 20.180 19.000 -0.022 0.000 1.206 28 A HN 0.013 nan 8.150 nan 0.000 0.470 29 D N 0.798 121.191 120.400 -0.012 0.000 2.183 29 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 29 D C -0.010 176.292 176.300 0.004 0.000 0.969 29 D CA 1.432 55.431 54.000 -0.002 0.000 0.842 29 D CB 0.330 41.131 40.800 0.002 0.000 0.957 29 D HN 0.646 nan 8.370 nan 0.000 0.484 30 D N -0.458 119.945 120.400 0.004 0.000 2.497 30 D HA 0.264 4.904 4.640 -0.000 0.000 0.243 30 D C -0.341 175.964 176.300 0.009 0.000 1.039 30 D CA -0.377 53.630 54.000 0.013 0.000 1.052 30 D CB 1.494 42.307 40.800 0.022 0.000 1.344 30 D HN -0.277 nan 8.370 nan 0.000 0.553 31 T N 0.542 115.105 114.554 0.016 0.000 2.767 31 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 31 T C -0.206 174.503 174.700 0.015 0.000 0.973 31 T CA -0.508 61.599 62.100 0.011 0.000 0.996 31 T CB 1.006 69.882 68.868 0.013 0.000 0.927 31 T HN 0.058 nan 8.240 nan 0.000 0.456 32 V N 5.406 125.323 119.914 0.005 0.000 2.483 32 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 32 V C -0.333 175.758 176.094 -0.005 0.000 1.027 32 V CA -0.888 61.415 62.300 0.005 0.000 0.855 32 V CB 1.385 33.208 31.823 0.000 0.000 0.995 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 L N 2.726 123.944 121.223 -0.008 0.000 2.334 33 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 33 L C 0.429 177.284 176.870 -0.025 0.000 1.020 33 L CA -0.607 54.220 54.840 -0.021 0.000 0.812 33 L CB 1.989 44.027 42.059 -0.035 0.000 1.264 33 L HN 0.663 nan 8.230 nan 0.000 0.439 34 E N 1.544 121.727 120.200 -0.027 0.000 2.404 34 E HA 0.009 4.359 4.350 -0.000 0.000 0.261 34 E C -0.483 176.095 176.600 -0.038 0.000 1.074 34 E CA -0.699 55.685 56.400 -0.028 0.000 0.917 34 E CB 0.709 30.394 29.700 -0.024 0.000 0.965 34 E HN 0.376 nan 8.360 nan 0.000 0.433 35 E N 3.011 123.188 120.200 -0.038 0.000 3.131 35 E HA -0.143 4.207 4.350 -0.000 0.000 0.258 35 E C -0.044 176.524 176.600 -0.054 0.000 0.901 35 E CA 1.140 57.511 56.400 -0.048 0.000 0.964 35 E CB -0.444 29.231 29.700 -0.042 0.000 0.903 35 E HN 0.430 nan 8.360 nan 0.000 0.537 36 M N 0.758 120.315 119.600 -0.072 0.000 2.471 36 M HA 0.381 4.861 4.480 -0.000 0.000 0.284 36 M C -1.107 175.132 176.300 -0.103 0.000 1.203 36 M CA -0.945 54.307 55.300 -0.080 0.000 0.915 36 M CB 1.827 34.374 32.600 -0.089 0.000 1.734 36 M HN -0.071 nan 8.290 nan 0.000 0.485 37 N N 2.420 121.071 118.700 -0.081 0.000 2.406 37 N HA 0.609 5.348 4.740 -0.000 0.000 0.251 37 N C -1.864 173.581 175.510 -0.109 0.000 1.069 37 N CA -0.052 52.956 53.050 -0.070 0.000 0.947 37 N CB 0.640 39.110 38.487 -0.028 0.000 1.111 37 N HN 0.676 nan 8.380 nan 0.000 0.497 38 L N 4.917 126.030 121.223 -0.184 0.000 2.341 38 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 38 L C -1.883 174.966 176.870 -0.036 0.000 1.005 38 L CA -1.844 52.832 54.840 -0.274 0.000 0.818 38 L CB 2.184 43.768 42.059 -0.791 0.000 1.259 38 L HN 0.410 nan 8.230 nan 0.000 0.418 39 P HA 0.426 nan 4.420 nan 0.000 0.274 39 P C -0.159 177.296 177.300 0.258 0.000 1.246 39 P CA 0.123 63.308 63.100 0.142 0.000 0.795 39 P CB 1.457 33.204 31.700 0.079 0.000 1.006 40 G N -1.771 107.190 108.800 0.269 0.000 2.497 40 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 40 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 40 G C -0.623 174.448 174.900 0.285 0.000 1.288 40 G CA -0.283 44.978 45.100 0.269 0.000 0.899 40 G HN 0.647 nan 8.290 nan 0.000 0.608 41 K N 0.235 120.711 120.400 0.126 0.000 2.202 41 K HA 0.773 5.093 4.320 -0.000 0.000 0.264 41 K C 0.442 176.998 176.600 -0.074 0.000 1.010 41 K CA 0.673 56.936 56.287 -0.039 0.000 0.940 41 K CB 0.688 33.129 32.500 -0.099 0.000 0.983 41 K HN 1.922 nan 8.250 nan 0.000 0.475 42 W N -2.384 118.746 121.300 -0.284 0.000 3.042 42 W HA 0.737 5.398 4.660 0.001 0.000 0.342 42 W C -0.530 175.849 176.519 -0.233 0.000 1.240 42 W CA -0.693 56.391 57.345 -0.436 0.000 1.166 42 W CB 0.501 29.444 29.460 -0.862 0.000 1.469 42 W HN 0.860 nan 8.180 nan 0.000 0.579 43 K N 1.314 121.771 120.400 0.094 0.000 2.371 43 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 43 K C -3.110 173.652 176.600 0.270 0.000 0.934 43 K CA -1.655 54.651 56.287 0.031 0.000 0.798 43 K CB 1.187 33.681 32.500 -0.011 0.000 1.204 43 K HN 0.267 nan 8.250 nan 0.000 0.427 44 P HA 0.314 nan 4.420 nan 0.000 0.271 44 P C -0.872 176.514 177.300 0.145 0.000 1.216 44 P CA -0.201 63.061 63.100 0.269 0.000 0.776 44 P CB 0.658 32.478 31.700 0.200 0.000 0.881 45 K N 2.210 122.685 120.400 0.126 0.000 2.546 45 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 45 K C -1.446 175.214 176.600 0.101 0.000 0.937 45 K CA -0.680 55.665 56.287 0.098 0.000 0.833 45 K CB 1.333 33.889 32.500 0.093 0.000 1.378 45 K HN 0.326 nan 8.250 nan 0.000 0.432 46 M N 5.061 124.731 119.600 0.117 0.000 2.294 46 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 46 M C -0.388 176.071 176.300 0.265 0.000 1.079 46 M CA -0.939 54.471 55.300 0.184 0.000 0.982 46 M CB 1.215 33.903 32.600 0.147 0.000 1.651 46 M HN 0.545 nan 8.290 nan 0.000 0.437 47 I N 0.150 120.868 120.570 0.247 0.000 2.689 47 I HA 0.988 5.157 4.170 -0.000 0.000 0.299 47 I C -0.464 175.579 176.117 -0.123 0.000 1.059 47 I CA -0.592 60.775 61.300 0.113 0.000 1.055 47 I CB 1.514 39.530 38.000 0.027 0.000 1.243 47 I HN 0.641 nan 8.210 nan 0.000 0.425 48 G N 1.728 110.188 108.800 -0.566 0.000 2.630 48 G HA2 0.854 4.813 3.960 -0.000 0.000 0.296 48 G HA3 0.854 4.813 3.960 -0.000 0.000 0.296 48 G C -0.782 173.777 174.900 -0.568 0.000 1.285 48 G CA -0.354 44.072 45.100 -1.123 0.000 0.958 48 G HN 1.225 nan 8.290 nan 0.000 0.479 49 G N -1.401 107.125 108.800 -0.458 0.000 2.677 49 G HA2 0.395 4.354 3.960 -0.000 0.000 0.283 49 G HA3 0.395 4.354 3.960 -0.000 0.000 0.283 49 G C 0.883 175.675 174.900 -0.179 0.000 1.221 49 G CA -0.268 44.686 45.100 -0.244 0.000 0.851 49 G HN 0.549 nan 8.290 nan 0.000 0.504 50 I N 0.997 121.503 120.570 -0.107 0.000 2.065 50 I HA -0.188 3.982 4.170 -0.000 0.000 0.236 50 I C 2.538 178.625 176.117 -0.050 0.000 1.028 50 I CA 2.121 63.381 61.300 -0.067 0.000 1.299 50 I CB -0.235 37.737 38.000 -0.047 0.000 1.015 50 I HN 0.496 nan 8.210 nan 0.000 0.396 51 G N -0.146 108.629 108.800 -0.042 0.000 3.327 51 G HA2 0.437 4.397 3.960 -0.000 0.000 0.240 51 G HA3 0.437 4.397 3.960 -0.000 0.000 0.240 51 G C 0.484 175.388 174.900 0.006 0.000 1.222 51 G CA 0.518 45.610 45.100 -0.014 0.000 0.871 51 G HN 0.789 nan 8.290 nan 0.000 0.525 52 G N -0.613 108.179 108.800 -0.013 0.000 2.378 52 G HA2 0.042 4.002 3.960 -0.000 0.000 0.198 52 G HA3 0.042 4.002 3.960 -0.000 0.000 0.198 52 G C -0.855 174.031 174.900 -0.023 0.000 1.223 52 G CA -0.974 44.174 45.100 0.080 0.000 1.088 52 G HN 0.255 nan 8.290 nan 0.000 0.530 53 F N 0.731 120.683 119.950 0.003 0.000 2.538 53 F HA 0.832 5.359 4.527 -0.001 0.000 0.325 53 F C 0.894 176.697 175.800 0.004 0.000 1.066 53 F CA -0.492 57.510 58.000 0.005 0.000 0.946 53 F CB 1.914 40.918 39.000 0.007 0.000 1.199 53 F HN 0.664 nan 8.300 nan 0.000 0.473 54 I N -0.811 119.870 120.570 0.186 0.000 2.828 54 I HA 0.592 4.762 4.170 -0.000 0.000 0.302 54 I C -1.113 175.072 176.117 0.112 0.000 1.101 54 I CA -1.151 60.214 61.300 0.108 0.000 1.031 54 I CB 2.232 40.261 38.000 0.047 0.000 1.231 54 I HN 0.449 nan 8.210 nan 0.000 0.427 55 K N 3.752 124.197 120.400 0.074 0.000 2.172 55 K HA 0.705 5.024 4.320 -0.000 0.000 0.276 55 K C -0.799 175.820 176.600 0.033 0.000 1.013 55 K CA -0.589 55.736 56.287 0.063 0.000 0.913 55 K CB 1.539 34.068 32.500 0.049 0.000 1.055 55 K HN 0.688 nan 8.250 nan 0.000 0.461 56 V N 0.474 120.409 119.914 0.036 0.000 3.167 56 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 56 V C -1.144 174.943 176.094 -0.012 0.000 1.207 56 V CA -1.255 61.047 62.300 0.003 0.000 1.059 56 V CB 1.870 33.710 31.823 0.027 0.000 1.079 56 V HN 0.777 nan 8.190 nan 0.000 0.446 57 R N 1.212 121.669 120.500 -0.072 0.000 2.445 57 R HA 0.524 4.863 4.340 -0.000 0.000 0.308 57 R C -0.865 175.445 176.300 0.016 0.000 0.961 57 R CA -0.503 55.515 56.100 -0.138 0.000 0.862 57 R CB 2.019 31.930 30.300 -0.647 0.000 1.144 57 R HN 0.893 nan 8.270 nan 0.000 0.447 58 Q N 3.294 123.131 119.800 0.062 0.000 2.314 58 Q HA 0.247 4.586 4.340 -0.000 0.000 0.259 58 Q C -1.471 174.530 176.000 0.001 0.000 0.951 58 Q CA -0.461 55.394 55.803 0.086 0.000 0.909 58 Q CB 0.820 29.612 28.738 0.090 0.000 1.236 58 Q HN 0.505 nan 8.270 nan 0.000 0.444 59 Y N 1.855 122.225 120.300 0.116 0.000 2.409 59 Y HA 0.373 4.922 4.550 -0.002 0.000 0.339 59 Y C -0.329 175.616 175.900 0.075 0.000 1.033 59 Y CA -0.785 57.383 58.100 0.113 0.000 1.094 59 Y CB 1.716 40.227 38.460 0.084 0.000 1.210 59 Y HN 0.594 nan 8.280 nan 0.000 0.456 60 D N 1.706 122.229 120.400 0.205 0.000 2.269 60 D HA 0.225 4.865 4.640 -0.000 0.000 0.244 60 D C -0.522 175.845 176.300 0.112 0.000 0.992 60 D CA -0.319 53.757 54.000 0.127 0.000 0.894 60 D CB 1.305 42.154 40.800 0.083 0.000 1.248 60 D HN 0.464 nan 8.370 nan 0.000 0.468 61 Q N 0.212 120.059 119.800 0.079 0.000 2.451 61 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 61 Q C -0.541 175.494 176.000 0.059 0.000 1.345 61 Q CA 0.647 56.486 55.803 0.060 0.000 0.854 61 Q CB -1.154 27.615 28.738 0.053 0.000 1.162 61 Q HN 0.424 nan 8.270 nan 0.000 0.440 62 I N 1.303 121.908 120.570 0.059 0.000 2.315 62 I HA 0.269 4.438 4.170 -0.000 0.000 0.291 62 I C -1.871 174.260 176.117 0.023 0.000 1.006 62 I CA -2.314 59.009 61.300 0.038 0.000 1.265 62 I CB 0.903 38.919 38.000 0.026 0.000 1.387 62 I HN -0.143 nan 8.210 nan 0.000 0.475 63 P HA 0.257 nan 4.420 nan 0.000 0.276 63 P C -0.772 176.532 177.300 0.006 0.000 1.235 63 P CA -0.071 63.037 63.100 0.013 0.000 0.772 63 P CB 0.953 32.659 31.700 0.010 0.000 0.871 64 V N 2.832 122.753 119.914 0.011 0.000 2.760 64 V HA 0.338 4.457 4.120 -0.000 0.000 0.309 64 V C -0.249 175.857 176.094 0.020 0.000 1.077 64 V CA -0.617 61.688 62.300 0.009 0.000 0.910 64 V CB 2.270 34.098 31.823 0.008 0.000 1.008 64 V HN 0.456 nan 8.190 nan 0.000 0.424 65 E N 3.860 124.071 120.200 0.019 0.000 2.129 65 E HA 0.564 4.913 4.350 -0.000 0.000 0.268 65 E C -1.325 175.299 176.600 0.040 0.000 0.900 65 E CA -0.541 55.879 56.400 0.032 0.000 0.755 65 E CB 1.266 30.979 29.700 0.022 0.000 1.117 65 E HN 0.639 nan 8.360 nan 0.000 0.410 66 I N 4.401 125.010 120.570 0.064 0.000 2.306 66 I HA 0.156 4.325 4.170 -0.000 0.000 0.288 66 I C -0.036 176.142 176.117 0.102 0.000 1.036 66 I CA -0.696 60.638 61.300 0.056 0.000 1.221 66 I CB 0.971 38.989 38.000 0.029 0.000 1.385 66 I HN 0.712 nan 8.210 nan 0.000 0.472 67 C N 5.982 125.330 119.300 0.080 0.000 3.727 67 C HA -0.164 4.296 4.460 -0.000 0.000 0.293 67 C C 1.701 176.793 174.990 0.169 0.000 1.339 67 C CA 0.734 59.816 59.018 0.107 0.000 2.150 67 C CB -2.519 25.282 27.740 0.101 0.000 1.383 67 C HN 1.285 nan 8.230 nan 0.000 0.614 68 G N -0.679 108.172 108.800 0.086 0.000 2.245 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 68 G C 0.004 174.875 174.900 -0.048 0.000 0.985 68 G CA 0.677 45.784 45.100 0.011 0.000 0.625 68 G HN 0.895 nan 8.290 nan 0.000 0.536 69 H N 1.617 120.687 119.070 0.001 0.000 2.620 69 H HA 0.556 5.112 4.556 -0.000 0.000 0.313 69 H C 0.790 176.119 175.328 0.002 0.000 1.075 69 H CA 0.418 56.467 56.048 0.002 0.000 1.397 69 H CB 1.117 30.880 29.762 0.002 0.000 1.446 69 H HN 0.633 nan 8.280 nan 0.000 0.493 70 K N 1.708 122.152 120.400 0.073 0.000 2.218 70 K HA 0.677 4.997 4.320 -0.000 0.000 0.276 70 K C -0.367 176.268 176.600 0.058 0.000 1.022 70 K CA -0.112 56.204 56.287 0.048 0.000 0.946 70 K CB 1.072 33.583 32.500 0.019 0.000 1.000 70 K HN 0.800 nan 8.250 nan 0.000 0.468 71 A N 1.155 124.001 122.820 0.043 0.000 2.606 71 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 71 A C -1.318 176.283 177.584 0.028 0.000 1.082 71 A CA -0.559 51.501 52.037 0.037 0.000 0.685 71 A CB 1.254 20.276 19.000 0.036 0.000 1.284 71 A HN 1.325 nan 8.150 nan 0.000 0.408 72 I N 0.597 121.183 120.570 0.027 0.000 2.610 72 I HA 0.689 4.859 4.170 -0.000 0.000 0.289 72 I C -0.130 176.005 176.117 0.030 0.000 1.163 72 I CA 0.285 61.602 61.300 0.027 0.000 1.044 72 I CB 1.827 39.842 38.000 0.025 0.000 1.251 72 I HN 1.298 nan 8.210 nan 0.000 0.424 73 G N 3.933 112.754 108.800 0.034 0.000 2.494 73 G HA2 0.306 4.266 3.960 -0.000 0.000 0.308 73 G HA3 0.306 4.266 3.960 -0.000 0.000 0.308 73 G C -1.313 173.619 174.900 0.053 0.000 1.263 73 G CA -0.456 44.668 45.100 0.039 0.000 0.840 73 G HN 0.427 nan 8.290 nan 0.000 0.479 74 T N 0.227 114.815 114.554 0.057 0.000 2.884 74 T HA 0.527 4.877 4.350 -0.000 0.000 0.298 74 T C -0.366 174.380 174.700 0.078 0.000 0.998 74 T CA 0.041 62.187 62.100 0.078 0.000 1.124 74 T CB 1.420 70.330 68.868 0.071 0.000 0.931 74 T HN 0.520 nan 8.240 nan 0.000 0.531 75 V N 4.636 124.617 119.914 0.112 0.000 2.531 75 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 75 V C -0.326 175.859 176.094 0.152 0.000 1.034 75 V CA -0.853 61.504 62.300 0.094 0.000 0.865 75 V CB 1.727 33.579 31.823 0.048 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 5.036 126.322 121.223 0.104 0.000 2.322 76 L HA 0.729 5.069 4.340 -0.000 0.000 0.279 76 L C -0.699 176.221 176.870 0.083 0.000 1.036 76 L CA -0.818 54.089 54.840 0.111 0.000 0.807 76 L CB 1.899 43.999 42.059 0.068 0.000 1.226 76 L HN 0.323 nan 8.230 nan 0.000 0.433 77 V N 1.460 121.429 119.914 0.091 0.000 2.588 77 V HA 0.937 5.056 4.120 -0.000 0.000 0.304 77 V C 0.228 176.315 176.094 -0.010 0.000 1.042 77 V CA -0.308 62.010 62.300 0.031 0.000 0.877 77 V CB 1.511 33.359 31.823 0.042 0.000 0.996 77 V HN 0.998 nan 8.190 nan 0.000 0.425 78 G N 4.472 113.259 108.800 -0.021 0.000 2.430 78 G HA2 0.481 4.441 3.960 -0.000 0.000 0.300 78 G HA3 0.481 4.441 3.960 -0.000 0.000 0.300 78 G C -3.192 171.695 174.900 -0.022 0.000 1.330 78 G CA -0.655 44.428 45.100 -0.027 0.000 0.813 78 G HN 0.408 nan 8.290 nan 0.000 0.487 79 P HA 0.160 nan 4.420 nan 0.000 0.235 79 P C 0.067 177.361 177.300 -0.010 0.000 1.765 79 P CA 0.492 63.584 63.100 -0.013 0.000 1.034 79 P CB -0.133 31.562 31.700 -0.009 0.000 1.984 80 T N 2.395 116.941 114.554 -0.013 0.000 2.799 80 T HA 0.317 4.667 4.350 -0.000 0.000 0.286 80 T C -1.096 173.596 174.700 -0.014 0.000 0.973 80 T CA -2.306 59.785 62.100 -0.014 0.000 1.035 80 T CB 0.878 69.737 68.868 -0.015 0.000 0.932 80 T HN 0.063 nan 8.240 nan 0.000 0.469 81 P HA -0.006 nan 4.420 nan 0.000 0.223 81 P C 0.232 177.524 177.300 -0.013 0.000 1.144 81 P CA 0.828 63.920 63.100 -0.012 0.000 0.783 81 P CB -0.188 31.505 31.700 -0.012 0.000 0.771 82 V N -4.988 114.918 119.914 -0.014 0.000 3.120 82 V HA 0.481 4.600 4.120 -0.000 0.000 0.303 82 V C -0.958 175.127 176.094 -0.015 0.000 1.238 82 V CA -1.480 60.812 62.300 -0.013 0.000 1.008 82 V CB 1.652 33.468 31.823 -0.012 0.000 1.064 82 V HN -0.240 nan 8.190 nan 0.000 0.434 83 N N 1.951 120.643 118.700 -0.014 0.000 2.497 83 N HA 0.587 5.327 4.740 -0.000 0.000 0.268 83 N C -0.825 174.677 175.510 -0.013 0.000 1.171 83 N CA 0.191 53.233 53.050 -0.015 0.000 0.948 83 N CB 1.300 39.778 38.487 -0.015 0.000 1.069 83 N HN 0.747 nan 8.380 nan 0.000 0.460 84 I N 3.060 123.623 120.570 -0.013 0.000 2.447 84 I HA 0.289 4.458 4.170 -0.000 0.000 0.287 84 I C -0.352 175.759 176.117 -0.010 0.000 1.023 84 I CA -0.683 60.609 61.300 -0.013 0.000 1.083 84 I CB 1.802 39.793 38.000 -0.015 0.000 1.245 84 I HN 0.165 nan 8.210 nan 0.000 0.434 85 I N 5.426 125.990 120.570 -0.011 0.000 2.304 85 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 85 I C 0.857 176.968 176.117 -0.010 0.000 1.018 85 I CA 0.111 61.406 61.300 -0.008 0.000 1.260 85 I CB 0.760 38.754 38.000 -0.010 0.000 1.390 85 I HN 0.622 nan 8.210 nan 0.000 0.475 86 G N 5.786 114.583 108.800 -0.006 0.000 2.557 86 G HA2 0.387 4.347 3.960 -0.000 0.000 0.302 86 G HA3 0.387 4.347 3.960 -0.000 0.000 0.302 86 G C 0.897 175.794 174.900 -0.005 0.000 1.311 86 G CA -0.509 44.587 45.100 -0.007 0.000 1.030 86 G HN 0.572 nan 8.290 nan 0.000 0.509 87 R N 0.144 120.642 120.500 -0.004 0.000 2.105 87 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 87 R C 2.483 178.784 176.300 0.002 0.000 1.135 87 R CA 1.528 57.626 56.100 -0.003 0.000 0.967 87 R CB -0.256 30.043 30.300 -0.002 0.000 0.861 87 R HN 0.717 nan 8.270 nan 0.000 0.442 88 N N 1.365 120.068 118.700 0.006 0.000 2.137 88 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 88 N C 1.557 177.073 175.510 0.011 0.000 1.017 88 N CA 1.623 54.680 53.050 0.012 0.000 0.859 88 N CB -0.321 38.177 38.487 0.018 0.000 1.002 88 N HN 0.308 nan 8.380 nan 0.000 0.428 89 L N -0.263 120.965 121.223 0.008 0.000 2.408 89 L HA 0.202 4.542 4.340 -0.000 0.000 0.215 89 L C 2.432 179.301 176.870 -0.001 0.000 1.081 89 L CA 0.041 54.885 54.840 0.008 0.000 0.840 89 L CB -0.107 41.957 42.059 0.008 0.000 1.002 89 L HN 0.030 nan 8.230 nan 0.000 0.468 90 L N -0.017 121.201 121.223 -0.008 0.000 2.093 90 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 90 L C 2.793 179.651 176.870 -0.019 0.000 1.085 90 L CA 1.816 56.643 54.840 -0.021 0.000 0.755 90 L CB -0.900 41.146 42.059 -0.021 0.000 0.904 90 L HN 0.410 nan 8.230 nan 0.000 0.435 91 T N -3.404 111.145 114.554 -0.008 0.000 2.833 91 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 91 T C 1.770 176.470 174.700 0.000 0.000 1.054 91 T CA 1.005 63.103 62.100 -0.004 0.000 1.135 91 T CB -0.286 68.582 68.868 0.001 0.000 0.869 91 T HN 0.357 nan 8.240 nan 0.000 0.466 92 Q N 0.912 120.715 119.800 0.005 0.000 2.170 92 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 92 Q C 2.207 178.221 176.000 0.023 0.000 0.976 92 Q CA 1.397 57.210 55.803 0.016 0.000 0.858 92 Q CB -0.424 28.327 28.738 0.021 0.000 0.907 92 Q HN 0.866 nan 8.270 nan 0.000 0.433 93 I N -4.248 116.323 120.570 0.002 0.000 3.861 93 I HA 0.382 4.551 4.170 -0.000 0.000 0.329 93 I C 0.716 176.802 176.117 -0.052 0.000 1.321 93 I CA 0.301 61.593 61.300 -0.013 0.000 1.126 93 I CB -0.067 37.873 38.000 -0.099 0.000 1.018 93 I HN 0.102 nan 8.210 nan 0.000 0.407 94 G N 1.779 110.565 108.800 -0.024 0.000 2.246 94 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.273 94 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.273 94 G C 0.194 175.067 174.900 -0.046 0.000 1.055 94 G CA 0.183 45.269 45.100 -0.022 0.000 0.851 94 G HN 0.648 nan 8.290 nan 0.000 0.500 95 C N 1.712 120.978 119.300 -0.056 0.000 2.527 95 C HA 0.835 5.295 4.460 -0.000 0.000 0.396 95 C C 1.148 176.120 174.990 -0.031 0.000 1.289 95 C CA 0.713 59.696 59.018 -0.058 0.000 2.047 95 C CB -0.198 27.504 27.740 -0.064 0.000 2.568 95 C HN 1.133 nan 8.230 nan 0.000 0.573 96 T N 4.593 119.132 114.554 -0.025 0.000 2.901 96 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 96 T C -0.896 173.807 174.700 0.005 0.000 1.084 96 T CA -0.814 61.281 62.100 -0.009 0.000 1.008 96 T CB 1.051 69.913 68.868 -0.010 0.000 1.170 96 T HN 0.639 nan 8.240 nan 0.000 0.509 97 L N 1.790 123.030 121.223 0.029 0.000 2.295 97 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 97 L C -0.652 176.279 176.870 0.102 0.000 1.035 97 L CA -0.834 54.049 54.840 0.071 0.000 0.806 97 L CB 1.292 43.413 42.059 0.105 0.000 1.214 97 L HN 0.757 nan 8.230 nan 0.000 0.426 98 N N 3.486 122.264 118.700 0.129 0.000 2.310 98 N HA 0.744 5.484 4.740 -0.000 0.000 0.292 98 N C -1.190 174.450 175.510 0.218 0.000 1.049 98 N CA -0.459 52.645 53.050 0.090 0.000 0.849 98 N CB 2.086 40.583 38.487 0.016 0.000 1.532 98 N HN 0.406 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574