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 2upj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.344 121.157 119.800 0.021 0.000 2.279 2 Q HA 0.573 4.915 4.340 0.003 0.000 0.256 2 Q C -0.923 175.093 176.000 0.026 0.000 0.937 2 Q CA -0.356 55.459 55.803 0.020 0.000 0.933 2 Q CB 0.615 29.368 28.738 0.025 0.000 1.189 2 Q HN 0.380 nan 8.270 nan 0.000 0.417 3 I N 2.803 123.385 120.570 0.021 0.000 2.530 3 I HA 0.310 4.482 4.170 0.003 0.000 0.297 3 I C 0.175 176.307 176.117 0.024 0.000 1.011 3 I CA -0.785 60.532 61.300 0.028 0.000 1.107 3 I CB 2.228 40.238 38.000 0.017 0.000 1.285 3 I HN 0.653 nan 8.210 nan 0.000 0.436 4 T N 3.445 118.028 114.554 0.048 0.000 2.929 4 T HA 0.564 4.916 4.350 0.003 0.000 0.284 4 T C -0.026 174.677 174.700 0.006 0.000 1.014 4 T CA -0.729 61.385 62.100 0.024 0.000 1.051 4 T CB 1.282 70.243 68.868 0.156 0.000 1.028 4 T HN 0.428 nan 8.240 nan 0.000 0.485 5 L N 1.911 123.064 121.223 -0.116 0.000 3.036 5 L HA 0.353 4.695 4.340 0.003 0.000 0.237 5 L C 0.492 177.325 176.870 -0.061 0.000 1.319 5 L CA -0.661 54.128 54.840 -0.085 0.000 1.112 5 L CB -0.533 41.448 42.059 -0.130 0.000 1.480 5 L HN 0.776 nan 8.230 nan 0.000 0.506 6 W N -0.289 121.006 121.300 -0.007 0.000 2.539 6 W HA 0.078 4.739 4.660 0.002 0.000 0.281 6 W C 1.097 177.611 176.519 -0.008 0.000 1.220 6 W CA -0.188 57.152 57.345 -0.008 0.000 1.332 6 W CB 0.199 29.656 29.460 -0.005 0.000 1.095 6 W HN 0.188 nan 8.180 nan 0.000 0.571 7 Q N 0.165 120.104 119.800 0.231 0.000 2.215 7 Q HA 0.352 4.694 4.340 0.003 0.000 0.256 7 Q C 0.105 176.150 176.000 0.076 0.000 0.972 7 Q CA -0.771 55.105 55.803 0.123 0.000 0.889 7 Q CB 1.024 29.823 28.738 0.101 0.000 1.281 7 Q HN -0.157 nan 8.270 nan 0.000 0.456 8 R N 2.099 122.628 120.500 0.048 0.000 2.570 8 R HA 0.104 4.446 4.340 0.003 0.000 0.277 8 R C -1.991 174.323 176.300 0.024 0.000 1.039 8 R CA -1.205 54.911 56.100 0.027 0.000 1.065 8 R CB -0.017 30.294 30.300 0.018 0.000 0.964 8 R HN 0.431 nan 8.270 nan 0.000 0.428 9 P HA 0.141 nan 4.420 nan 0.000 0.247 9 P C -0.684 176.620 177.300 0.007 0.000 1.756 9 P CA 0.032 63.138 63.100 0.011 0.000 1.117 9 P CB 0.155 31.856 31.700 0.001 0.000 1.869 10 L N 3.532 124.762 121.223 0.012 0.000 2.312 10 L HA 0.497 4.838 4.340 0.003 0.000 0.281 10 L C 0.646 177.522 176.870 0.011 0.000 1.070 10 L CA -0.769 54.077 54.840 0.009 0.000 0.805 10 L CB 1.665 43.730 42.059 0.010 0.000 1.174 10 L HN 0.161 nan 8.230 nan 0.000 0.434 11 V N -0.608 119.311 119.914 0.008 0.000 2.962 11 V HA 0.551 4.672 4.120 0.003 0.000 0.313 11 V C -0.290 175.810 176.094 0.011 0.000 1.099 11 V CA -0.626 61.680 62.300 0.011 0.000 0.971 11 V CB 1.780 33.609 31.823 0.011 0.000 1.028 11 V HN 0.650 nan 8.190 nan 0.000 0.430 12 T N 4.268 118.830 114.554 0.014 0.000 2.856 12 T HA 0.696 5.048 4.350 0.003 0.000 0.292 12 T C -0.345 174.363 174.700 0.014 0.000 0.980 12 T CA -0.230 61.877 62.100 0.012 0.000 1.091 12 T CB 0.104 68.979 68.868 0.012 0.000 0.936 12 T HN 1.001 nan 8.240 nan 0.000 0.503 13 I N 1.340 121.915 120.570 0.010 0.000 2.730 13 I HA 0.667 4.839 4.170 0.003 0.000 0.298 13 I C -0.860 175.260 176.117 0.005 0.000 1.089 13 I CA -1.204 60.103 61.300 0.011 0.000 1.041 13 I CB 2.332 40.337 38.000 0.007 0.000 1.235 13 I HN 0.435 nan 8.210 nan 0.000 0.423 14 K N 6.461 126.865 120.400 0.006 0.000 2.389 14 K HA 0.582 4.904 4.320 0.003 0.000 0.261 14 K C -1.645 174.952 176.600 -0.005 0.000 1.014 14 K CA -0.599 55.688 56.287 -0.000 0.000 0.920 14 K CB 1.450 33.951 32.500 0.002 0.000 1.149 14 K HN 0.808 nan 8.250 nan 0.000 0.444 15 I N 3.246 123.808 120.570 -0.013 0.000 2.468 15 I HA 0.330 4.502 4.170 0.003 0.000 0.284 15 I C 0.191 176.287 176.117 -0.035 0.000 1.038 15 I CA 0.088 61.375 61.300 -0.023 0.000 1.083 15 I CB 1.221 39.205 38.000 -0.027 0.000 1.223 15 I HN 0.891 nan 8.210 nan 0.000 0.443 16 G N 4.839 113.618 108.800 -0.035 0.000 2.272 16 G HA2 -0.101 3.861 3.960 0.003 0.000 0.280 16 G HA3 -0.101 3.861 3.960 0.003 0.000 0.280 16 G C 0.932 175.813 174.900 -0.032 0.000 1.067 16 G CA 0.386 45.461 45.100 -0.042 0.000 0.902 16 G HN 1.874 nan 8.290 nan 0.000 0.500 17 G N -1.669 107.118 108.800 -0.022 0.000 2.358 17 G HA2 -0.232 3.729 3.960 0.003 0.000 0.224 17 G HA3 -0.232 3.729 3.960 0.003 0.000 0.224 17 G C 0.419 175.310 174.900 -0.014 0.000 1.073 17 G CA 0.838 45.928 45.100 -0.016 0.000 0.635 17 G HN 1.270 nan 8.290 nan 0.000 0.509 18 Q N 0.561 120.350 119.800 -0.018 0.000 2.235 18 Q HA 0.683 5.025 4.340 0.003 0.000 0.250 18 Q C 0.124 176.117 176.000 -0.012 0.000 0.909 18 Q CA -0.470 55.323 55.803 -0.016 0.000 0.910 18 Q CB 1.712 30.437 28.738 -0.021 0.000 1.223 18 Q HN 0.433 nan 8.270 nan 0.000 0.432 19 L N 2.484 123.702 121.223 -0.008 0.000 2.326 19 L HA 0.429 4.771 4.340 0.003 0.000 0.278 19 L C 0.061 176.927 176.870 -0.006 0.000 1.092 19 L CA -0.087 54.750 54.840 -0.005 0.000 0.810 19 L CB 0.503 42.561 42.059 -0.002 0.000 1.153 19 L HN 0.464 nan 8.230 nan 0.000 0.439 20 K N 2.344 122.741 120.400 -0.005 0.000 2.512 20 K HA 0.447 4.769 4.320 0.003 0.000 0.263 20 K C -1.205 175.394 176.600 -0.001 0.000 0.966 20 K CA -0.919 55.365 56.287 -0.005 0.000 0.851 20 K CB 2.709 35.204 32.500 -0.009 0.000 1.395 20 K HN 0.478 nan 8.250 nan 0.000 0.440 21 E N 0.814 121.013 120.200 -0.002 0.000 2.197 21 E HA 0.515 4.866 4.350 0.003 0.000 0.281 21 E C -1.210 175.389 176.600 -0.001 0.000 0.995 21 E CA -0.520 55.881 56.400 0.001 0.000 0.808 21 E CB 1.840 31.540 29.700 0.001 0.000 1.093 21 E HN 0.585 nan 8.360 nan 0.000 0.394 22 A N 2.938 125.759 122.820 0.000 0.000 2.515 22 A HA 0.547 4.868 4.320 0.003 0.000 0.296 22 A C -1.598 175.985 177.584 -0.001 0.000 1.094 22 A CA -0.730 51.307 52.037 -0.001 0.000 0.718 22 A CB 1.247 20.246 19.000 -0.001 0.000 1.307 22 A HN 0.467 nan 8.150 nan 0.000 0.408 23 L N 1.506 122.727 121.223 -0.003 0.000 2.264 23 L HA 0.501 4.842 4.340 0.003 0.000 0.289 23 L C -0.653 176.213 176.870 -0.007 0.000 1.044 23 L CA -0.285 54.553 54.840 -0.004 0.000 0.807 23 L CB 0.523 42.578 42.059 -0.007 0.000 1.192 23 L HN 0.604 nan 8.230 nan 0.000 0.425 24 L N 5.043 126.262 121.223 -0.007 0.000 2.477 24 L HA 0.223 4.565 4.340 0.003 0.000 0.272 24 L C -0.473 176.389 176.870 -0.014 0.000 1.157 24 L CA 0.220 55.053 54.840 -0.011 0.000 0.889 24 L CB 0.314 42.365 42.059 -0.013 0.000 1.158 24 L HN 0.659 nan 8.230 nan 0.000 0.473 25 D N 1.925 122.316 120.400 -0.015 0.000 2.479 25 D HA 0.085 4.726 4.640 0.003 0.000 0.246 25 D C 0.756 177.046 176.300 -0.018 0.000 1.336 25 D CA -0.467 53.522 54.000 -0.018 0.000 0.967 25 D CB 1.512 42.301 40.800 -0.018 0.000 1.275 25 D HN 0.517 nan 8.370 nan 0.000 0.577 26 T N -0.013 114.530 114.554 -0.018 0.000 3.148 26 T HA 0.172 4.523 4.350 0.003 0.000 0.253 26 T C 1.659 176.350 174.700 -0.016 0.000 1.134 26 T CA 0.589 62.680 62.100 -0.014 0.000 1.051 26 T CB 0.170 69.031 68.868 -0.011 0.000 0.959 26 T HN 0.300 nan 8.240 nan 0.000 0.525 27 G N 0.927 109.714 108.800 -0.022 0.000 2.551 27 G HA2 0.422 4.384 3.960 0.003 0.000 0.216 27 G HA3 0.422 4.384 3.960 0.003 0.000 0.216 27 G C 0.607 175.491 174.900 -0.025 0.000 1.137 27 G CA 0.086 45.171 45.100 -0.025 0.000 0.798 27 G HN 0.799 nan 8.290 nan 0.000 0.536 28 A N 0.595 123.401 122.820 -0.023 0.000 2.260 28 A HA 0.526 4.848 4.320 0.003 0.000 0.308 28 A C 0.563 178.139 177.584 -0.013 0.000 1.254 28 A CA -0.428 51.596 52.037 -0.022 0.000 0.874 28 A CB 0.728 19.715 19.000 -0.021 0.000 1.153 28 A HN 0.052 nan 8.150 nan 0.000 0.527 29 D N 0.803 121.196 120.400 -0.012 0.000 2.194 29 D HA 0.004 4.645 4.640 0.003 0.000 0.204 29 D C -0.202 176.099 176.300 0.002 0.000 0.964 29 D CA 1.375 55.374 54.000 -0.003 0.000 0.846 29 D CB 0.291 41.091 40.800 0.000 0.000 0.962 29 D HN 0.551 nan 8.370 nan 0.000 0.490 30 D N -0.328 120.073 120.400 0.001 0.000 2.342 30 D HA 0.234 4.876 4.640 0.003 0.000 0.243 30 D C -0.426 175.878 176.300 0.008 0.000 1.019 30 D CA -0.270 53.736 54.000 0.009 0.000 0.864 30 D CB 1.883 42.691 40.800 0.013 0.000 1.315 30 D HN -0.240 nan 8.370 nan 0.000 0.468 31 T N 0.755 115.318 114.554 0.015 0.000 2.749 31 T HA 0.354 4.706 4.350 0.003 0.000 0.295 31 T C 0.177 174.889 174.700 0.020 0.000 0.936 31 T CA -0.467 61.642 62.100 0.014 0.000 1.060 31 T CB 0.638 69.518 68.868 0.019 0.000 0.904 31 T HN 0.010 nan 8.240 nan 0.000 0.500 32 V N 5.644 125.565 119.914 0.011 0.000 2.378 32 V HA 0.450 4.572 4.120 0.003 0.000 0.288 32 V C -0.157 175.941 176.094 0.006 0.000 1.016 32 V CA -0.865 61.442 62.300 0.012 0.000 0.840 32 V CB 1.237 33.059 31.823 -0.001 0.000 0.994 32 V HN 0.750 nan 8.190 nan 0.000 0.431 33 L N 3.507 124.737 121.223 0.011 0.000 2.334 33 L HA 0.557 4.899 4.340 0.003 0.000 0.276 33 L C 0.548 177.415 176.870 -0.004 0.000 1.014 33 L CA -0.691 54.149 54.840 0.001 0.000 0.815 33 L CB 1.921 43.979 42.059 -0.003 0.000 1.268 33 L HN 0.617 nan 8.230 nan 0.000 0.428 34 E N 1.119 121.313 120.200 -0.010 0.000 2.459 34 E HA -0.086 4.265 4.350 0.003 0.000 0.264 34 E C -0.290 176.299 176.600 -0.019 0.000 1.055 34 E CA -0.036 56.355 56.400 -0.014 0.000 0.957 34 E CB 0.459 30.150 29.700 -0.015 0.000 0.952 34 E HN 0.380 nan 8.360 nan 0.000 0.448 35 E N 2.448 122.634 120.200 -0.023 0.000 2.905 35 E HA -0.108 4.244 4.350 0.003 0.000 0.240 35 E C -0.449 176.130 176.600 -0.035 0.000 0.990 35 E CA 0.819 57.200 56.400 -0.031 0.000 0.954 35 E CB -0.095 29.584 29.700 -0.033 0.000 0.908 35 E HN 0.346 nan 8.360 nan 0.000 0.532 36 M N 1.094 120.668 119.600 -0.043 0.000 2.843 36 M HA 0.499 4.981 4.480 0.003 0.000 0.273 36 M C -0.853 175.400 176.300 -0.079 0.000 1.286 36 M CA -1.043 54.223 55.300 -0.057 0.000 0.807 36 M CB 1.839 34.402 32.600 -0.063 0.000 1.684 36 M HN 0.113 nan 8.290 nan 0.000 0.458 37 S N 1.047 116.693 115.700 -0.089 0.000 2.422 37 S HA 0.711 5.182 4.470 0.003 0.000 0.308 37 S C -1.132 173.355 174.600 -0.188 0.000 1.097 37 S CA -0.717 57.422 58.200 -0.101 0.000 1.099 37 S CB 0.073 63.243 63.200 -0.050 0.000 0.976 37 S HN 0.552 nan 8.310 nan 0.000 0.471 38 L N 6.717 127.735 121.223 -0.341 0.000 2.356 38 L HA 0.503 4.844 4.340 0.003 0.000 0.277 38 L C -2.133 174.560 176.870 -0.295 0.000 0.996 38 L CA -2.268 52.224 54.840 -0.578 0.000 0.822 38 L CB 2.009 43.215 42.059 -1.422 0.000 1.256 38 L HN 0.464 nan 8.230 nan 0.000 0.413 39 P HA 0.315 nan 4.420 nan 0.000 0.268 39 P C 0.215 177.588 177.300 0.121 0.000 1.205 39 P CA 0.365 63.479 63.100 0.022 0.000 0.771 39 P CB 1.031 32.732 31.700 0.002 0.000 0.858 40 G N 1.971 110.887 108.800 0.193 0.000 2.483 40 G HA2 -0.085 3.877 3.960 0.003 0.000 0.521 40 G HA3 -0.085 3.877 3.960 0.003 0.000 0.521 40 G C -1.181 173.911 174.900 0.321 0.000 1.278 40 G CA -0.993 44.242 45.100 0.226 0.000 0.965 40 G HN 0.629 nan 8.290 nan 0.000 0.504 41 R N -0.093 120.524 120.500 0.195 0.000 2.486 41 R HA 0.683 5.025 4.340 0.003 0.000 0.286 41 R C -0.147 176.146 176.300 -0.012 0.000 0.999 41 R CA -0.362 55.736 56.100 -0.003 0.000 0.993 41 R CB 1.418 31.654 30.300 -0.107 0.000 1.084 41 R HN 0.781 nan 8.270 nan 0.000 0.487 42 W N 0.852 122.041 121.300 -0.186 0.000 3.022 42 W HA 0.498 5.160 4.660 0.002 0.000 0.335 42 W C -1.330 175.058 176.519 -0.219 0.000 1.133 42 W CA -1.099 56.014 57.345 -0.386 0.000 1.219 42 W CB 0.784 29.720 29.460 -0.873 0.000 1.409 42 W HN 0.302 nan 8.180 nan 0.000 0.507 43 K N 4.014 124.432 120.400 0.029 0.000 2.235 43 K HA 0.347 4.669 4.320 0.003 0.000 0.266 43 K C -2.176 174.527 176.600 0.171 0.000 0.980 43 K CA -1.669 54.631 56.287 0.021 0.000 0.849 43 K CB 2.045 34.538 32.500 -0.012 0.000 1.098 43 K HN 0.060 nan 8.250 nan 0.000 0.445 44 P HA 0.062 nan 4.420 nan 0.000 0.269 44 P C -0.915 176.445 177.300 0.100 0.000 1.215 44 P CA -0.079 63.141 63.100 0.199 0.000 0.780 44 P CB 0.874 32.703 31.700 0.216 0.000 0.898 45 K N 1.392 121.843 120.400 0.085 0.000 2.610 45 K HA 0.449 4.770 4.320 0.003 0.000 0.278 45 K C -1.351 175.300 176.600 0.084 0.000 0.964 45 K CA -0.671 55.660 56.287 0.073 0.000 0.859 45 K CB 1.562 34.102 32.500 0.067 0.000 1.434 45 K HN 0.417 nan 8.250 nan 0.000 0.410 46 M N 4.836 124.502 119.600 0.111 0.000 2.142 46 M HA 0.419 4.900 4.480 0.003 0.000 0.299 46 M C -0.397 176.076 176.300 0.287 0.000 0.960 46 M CA -0.772 54.640 55.300 0.186 0.000 0.920 46 M CB 1.154 33.852 32.600 0.165 0.000 1.541 46 M HN 0.540 nan 8.290 nan 0.000 0.429 47 I N -0.237 120.466 120.570 0.222 0.000 2.530 47 I HA 0.957 5.129 4.170 0.003 0.000 0.297 47 I C -0.053 175.919 176.117 -0.241 0.000 1.011 47 I CA -0.641 60.710 61.300 0.086 0.000 1.107 47 I CB 2.126 40.128 38.000 0.005 0.000 1.285 47 I HN 0.642 nan 8.210 nan 0.000 0.436 48 G N 2.853 111.150 108.800 -0.838 0.000 2.462 48 G HA2 0.758 4.719 3.960 0.003 0.000 0.319 48 G HA3 0.758 4.719 3.960 0.003 0.000 0.319 48 G C -0.435 174.110 174.900 -0.592 0.000 1.171 48 G CA -0.370 43.855 45.100 -1.457 0.000 0.920 48 G HN 1.122 nan 8.290 nan 0.000 0.499 49 G N -1.195 107.332 108.800 -0.456 0.000 2.731 49 G HA2 0.459 4.421 3.960 0.003 0.000 0.309 49 G HA3 0.459 4.421 3.960 0.003 0.000 0.309 49 G C -0.763 174.035 174.900 -0.171 0.000 1.273 49 G CA -0.965 43.995 45.100 -0.233 0.000 0.798 49 G HN 0.649 nan 8.290 nan 0.000 0.509 50 I N 1.675 122.182 120.570 -0.105 0.000 2.598 50 I HA 0.322 4.494 4.170 0.003 0.000 0.284 50 I C 1.500 177.579 176.117 -0.063 0.000 1.140 50 I CA 1.856 63.115 61.300 -0.068 0.000 1.420 50 I CB 0.635 38.604 38.000 -0.051 0.000 1.387 50 I HN 1.166 nan 8.210 nan 0.000 0.553 51 G N 4.003 112.778 108.800 -0.043 0.000 2.259 51 G HA2 -0.045 3.916 3.960 0.003 0.000 0.217 51 G HA3 -0.045 3.916 3.960 0.003 0.000 0.217 51 G C 0.449 175.345 174.900 -0.008 0.000 1.001 51 G CA -0.118 44.968 45.100 -0.024 0.000 0.627 51 G HN 1.431 nan 8.290 nan 0.000 0.501 52 G N -1.085 107.689 108.800 -0.043 0.000 2.265 52 G HA2 0.420 4.382 3.960 0.003 0.000 0.246 52 G HA3 0.420 4.382 3.960 0.003 0.000 0.246 52 G C -0.792 174.026 174.900 -0.136 0.000 1.299 52 G CA -0.142 44.977 45.100 0.031 0.000 1.117 52 G HN 1.042 nan 8.290 nan 0.000 0.485 53 F N 0.992 120.943 119.950 0.000 0.000 2.458 53 F HA 0.791 5.318 4.527 -0.000 0.000 0.330 53 F C 1.004 176.804 175.800 -0.000 0.000 1.082 53 F CA -0.471 57.529 58.000 0.001 0.000 0.995 53 F CB 1.734 40.736 39.000 0.002 0.000 1.170 53 F HN 0.594 nan 8.300 nan 0.000 0.478 54 I N -0.452 120.187 120.570 0.115 0.000 2.740 54 I HA 0.541 4.712 4.170 0.003 0.000 0.303 54 I C -0.894 175.279 176.117 0.093 0.000 1.044 54 I CA -1.160 60.188 61.300 0.080 0.000 1.064 54 I CB 2.031 40.043 38.000 0.021 0.000 1.249 54 I HN 0.407 nan 8.210 nan 0.000 0.433 55 K N 4.045 124.483 120.400 0.063 0.000 2.234 55 K HA 0.629 4.950 4.320 0.003 0.000 0.282 55 K C -0.836 175.774 176.600 0.017 0.000 1.039 55 K CA -0.518 55.798 56.287 0.049 0.000 0.928 55 K CB 1.479 34.001 32.500 0.037 0.000 1.039 55 K HN 0.688 nan 8.250 nan 0.000 0.470 56 V N 1.264 121.189 119.914 0.018 0.000 3.078 56 V HA 0.646 4.768 4.120 0.003 0.000 0.311 56 V C -1.348 174.728 176.094 -0.030 0.000 1.138 56 V CA -1.153 61.142 62.300 -0.008 0.000 1.007 56 V CB 1.988 33.820 31.823 0.015 0.000 1.045 56 V HN 0.807 nan 8.190 nan 0.000 0.432 57 R N 2.380 122.822 120.500 -0.096 0.000 2.409 57 R HA 0.468 4.810 4.340 0.003 0.000 0.313 57 R C -0.818 175.387 176.300 -0.158 0.000 0.953 57 R CA -0.474 55.521 56.100 -0.174 0.000 0.849 57 R CB 1.968 31.898 30.300 -0.617 0.000 1.171 57 R HN 0.911 nan 8.270 nan 0.000 0.458 58 Q N 4.237 124.004 119.800 -0.055 0.000 2.377 58 Q HA 0.152 4.493 4.340 0.003 0.000 0.249 58 Q C -1.190 174.756 176.000 -0.090 0.000 1.005 58 Q CA -0.408 55.386 55.803 -0.015 0.000 0.912 58 Q CB 0.493 29.253 28.738 0.036 0.000 1.223 58 Q HN 0.503 nan 8.270 nan 0.000 0.459 59 Y N 2.334 122.717 120.300 0.138 0.000 2.304 59 Y HA 0.217 4.768 4.550 0.002 0.000 0.328 59 Y C 0.234 176.183 175.900 0.081 0.000 1.123 59 Y CA -0.327 57.850 58.100 0.129 0.000 1.218 59 Y CB 0.922 39.443 38.460 0.101 0.000 1.207 59 Y HN 0.565 nan 8.280 nan 0.000 0.495 60 D N 1.312 121.837 120.400 0.208 0.000 2.268 60 D HA 0.160 4.802 4.640 0.003 0.000 0.249 60 D C -0.526 175.843 176.300 0.116 0.000 1.008 60 D CA -0.576 53.502 54.000 0.130 0.000 0.939 60 D CB 1.070 41.920 40.800 0.084 0.000 1.170 60 D HN 0.529 nan 8.370 nan 0.000 0.468 61 Q N 0.131 119.980 119.800 0.081 0.000 2.426 61 Q HA -0.173 4.169 4.340 0.003 0.000 0.359 61 Q C -0.532 175.503 176.000 0.059 0.000 1.381 61 Q CA 0.387 56.226 55.803 0.060 0.000 1.060 61 Q CB -0.777 27.990 28.738 0.049 0.000 1.253 61 Q HN 0.324 nan 8.270 nan 0.000 0.363 62 I N 1.358 121.963 120.570 0.059 0.000 2.385 62 I HA 0.263 4.435 4.170 0.003 0.000 0.294 62 I C 0.392 176.524 176.117 0.026 0.000 0.988 62 I CA -0.792 60.530 61.300 0.036 0.000 1.265 62 I CB 1.100 39.118 38.000 0.031 0.000 1.388 62 I HN 0.281 nan 8.210 nan 0.000 0.480 63 L N 7.863 129.096 121.223 0.016 0.000 2.350 63 L HA 0.551 4.893 4.340 0.003 0.000 0.275 63 L C -0.574 176.302 176.870 0.010 0.000 1.099 63 L CA 0.337 55.185 54.840 0.015 0.000 0.808 63 L CB 0.618 42.684 42.059 0.011 0.000 1.149 63 L HN 0.414 nan 8.230 nan 0.000 0.442 64 I N 3.734 124.314 120.570 0.016 0.000 2.752 64 I HA 0.286 4.457 4.170 0.003 0.000 0.295 64 I C -0.955 175.177 176.117 0.026 0.000 1.219 64 I CA -0.596 60.713 61.300 0.015 0.000 1.030 64 I CB 2.286 40.295 38.000 0.016 0.000 1.259 64 I HN 0.574 nan 8.210 nan 0.000 0.423 65 E N 6.467 126.681 120.200 0.024 0.000 2.070 65 E HA 0.450 4.802 4.350 0.003 0.000 0.261 65 E C -0.952 175.674 176.600 0.044 0.000 0.926 65 E CA -0.354 56.069 56.400 0.037 0.000 0.760 65 E CB 1.251 30.965 29.700 0.024 0.000 1.133 65 E HN 0.367 nan 8.360 nan 0.000 0.420 66 I N 1.569 122.176 120.570 0.061 0.000 2.325 66 I HA 0.096 4.268 4.170 0.003 0.000 0.291 66 I C 0.454 176.630 176.117 0.099 0.000 1.019 66 I CA -0.882 60.450 61.300 0.053 0.000 1.302 66 I CB 1.062 39.079 38.000 0.030 0.000 1.401 66 I HN 0.610 nan 8.210 nan 0.000 0.485 67 C N 6.372 125.723 119.300 0.084 0.000 3.267 67 C HA -0.175 4.286 4.460 0.003 0.000 0.260 67 C C 1.674 176.784 174.990 0.200 0.000 1.396 67 C CA 0.980 60.069 59.018 0.117 0.000 2.176 67 C CB -2.682 25.117 27.740 0.098 0.000 1.417 67 C HN 1.304 nan 8.230 nan 0.000 0.517 68 G N -0.855 108.008 108.800 0.105 0.000 2.420 68 G HA2 -0.239 3.722 3.960 0.003 0.000 0.221 68 G HA3 -0.239 3.722 3.960 0.003 0.000 0.221 68 G C -0.171 174.712 174.900 -0.029 0.000 1.117 68 G CA 0.409 45.516 45.100 0.011 0.000 0.657 68 G HN 0.774 nan 8.290 nan 0.000 0.512 69 H N 2.188 121.260 119.070 0.003 0.000 2.848 69 H HA 0.537 5.095 4.556 0.003 0.000 0.317 69 H C 0.528 175.858 175.328 0.004 0.000 1.046 69 H CA 0.488 56.538 56.048 0.004 0.000 1.470 69 H CB 0.706 30.471 29.762 0.005 0.000 1.483 69 H HN 0.318 nan 8.280 nan 0.000 0.548 70 K N 2.439 122.897 120.400 0.096 0.000 2.227 70 K HA 0.625 4.946 4.320 0.003 0.000 0.280 70 K C -0.485 176.154 176.600 0.065 0.000 1.041 70 K CA -0.669 55.654 56.287 0.061 0.000 0.905 70 K CB 1.572 34.090 32.500 0.029 0.000 1.068 70 K HN 0.614 nan 8.250 nan 0.000 0.470 71 A N 4.217 127.069 122.820 0.052 0.000 2.355 71 A HA 0.676 4.998 4.320 0.003 0.000 0.324 71 A C -0.596 177.007 177.584 0.032 0.000 1.117 71 A CA -0.817 51.245 52.037 0.041 0.000 0.785 71 A CB 0.849 19.870 19.000 0.035 0.000 1.254 71 A HN 0.671 nan 8.150 nan 0.000 0.453 72 I N 0.561 121.149 120.570 0.030 0.000 2.693 72 I HA 0.751 4.923 4.170 0.003 0.000 0.303 72 I C 0.605 176.740 176.117 0.031 0.000 1.025 72 I CA -0.013 61.304 61.300 0.029 0.000 1.086 72 I CB 2.256 40.273 38.000 0.027 0.000 1.268 72 I HN 1.040 nan 8.210 nan 0.000 0.440 73 G N 2.643 111.465 108.800 0.037 0.000 2.359 73 G HA2 0.054 4.016 3.960 0.003 0.000 0.293 73 G HA3 0.054 4.016 3.960 0.003 0.000 0.293 73 G C -1.218 173.715 174.900 0.054 0.000 1.300 73 G CA -0.804 44.321 45.100 0.041 0.000 0.888 73 G HN 0.421 nan 8.290 nan 0.000 0.541 74 T N 0.408 114.997 114.554 0.059 0.000 2.780 74 T HA 0.545 4.896 4.350 0.003 0.000 0.294 74 T C 0.135 174.881 174.700 0.077 0.000 0.949 74 T CA -0.168 61.979 62.100 0.079 0.000 1.074 74 T CB 1.383 70.290 68.868 0.065 0.000 0.910 74 T HN 0.731 nan 8.240 nan 0.000 0.501 75 V N 5.061 125.042 119.914 0.111 0.000 2.555 75 V HA 0.508 4.629 4.120 0.003 0.000 0.302 75 V C -0.166 176.020 176.094 0.153 0.000 1.038 75 V CA -0.908 61.456 62.300 0.106 0.000 0.887 75 V CB 1.668 33.548 31.823 0.096 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.434 76 L N 4.344 125.632 121.223 0.108 0.000 2.325 76 L HA 0.715 5.057 4.340 0.003 0.000 0.278 76 L C -0.792 176.136 176.870 0.096 0.000 1.023 76 L CA -0.919 53.983 54.840 0.103 0.000 0.811 76 L CB 2.068 44.160 42.059 0.055 0.000 1.249 76 L HN 0.343 nan 8.230 nan 0.000 0.431 77 V N 1.400 121.376 119.914 0.104 0.000 2.378 77 V HA 0.893 5.014 4.120 0.003 0.000 0.288 77 V C 0.303 176.396 176.094 -0.002 0.000 1.016 77 V CA -0.299 62.039 62.300 0.063 0.000 0.840 77 V CB 1.039 32.945 31.823 0.139 0.000 0.994 77 V HN 0.965 nan 8.190 nan 0.000 0.431 78 G N 4.530 113.324 108.800 -0.009 0.000 2.606 78 G HA2 0.583 4.544 3.960 0.003 0.000 0.300 78 G HA3 0.583 4.544 3.960 0.003 0.000 0.300 78 G C -2.979 171.910 174.900 -0.019 0.000 1.360 78 G CA -0.884 44.202 45.100 -0.023 0.000 0.783 78 G HN 0.369 nan 8.290 nan 0.000 0.484 79 P HA 0.090 nan 4.420 nan 0.000 0.262 79 P C 0.540 177.832 177.300 -0.013 0.000 1.647 79 P CA 0.356 63.448 63.100 -0.015 0.000 0.865 79 P CB -0.580 31.113 31.700 -0.011 0.000 1.834 80 T N 1.942 116.488 114.554 -0.014 0.000 2.919 80 T HA 0.162 4.513 4.350 0.003 0.000 0.302 80 T C -1.045 173.646 174.700 -0.014 0.000 1.031 80 T CA -1.627 60.464 62.100 -0.015 0.000 1.127 80 T CB 0.578 69.438 68.868 -0.014 0.000 0.952 80 T HN 0.064 nan 8.240 nan 0.000 0.540 81 P HA 0.098 nan 4.420 nan 0.000 0.220 81 P C 0.345 177.638 177.300 -0.011 0.000 1.152 81 P CA 0.481 63.574 63.100 -0.013 0.000 0.812 81 P CB 0.249 31.941 31.700 -0.013 0.000 0.792 82 V N -0.124 119.783 119.914 -0.012 0.000 3.007 82 V HA 0.420 4.541 4.120 0.003 0.000 0.311 82 V C -1.059 175.029 176.094 -0.011 0.000 1.120 82 V CA -1.208 61.086 62.300 -0.011 0.000 0.980 82 V CB 2.116 33.933 31.823 -0.010 0.000 1.033 82 V HN -0.168 nan 8.190 nan 0.000 0.429 83 N N 4.178 122.873 118.700 -0.009 0.000 2.497 83 N HA 0.438 5.180 4.740 0.003 0.000 0.268 83 N C -0.841 174.664 175.510 -0.007 0.000 1.171 83 N CA 0.395 53.441 53.050 -0.007 0.000 0.948 83 N CB 0.884 39.367 38.487 -0.007 0.000 1.069 83 N HN 0.580 nan 8.380 nan 0.000 0.460 84 I N 3.462 124.028 120.570 -0.006 0.000 2.512 84 I HA 0.250 4.421 4.170 0.003 0.000 0.287 84 I C -0.525 175.589 176.117 -0.004 0.000 1.069 84 I CA -0.678 60.617 61.300 -0.008 0.000 1.056 84 I CB 1.864 39.856 38.000 -0.012 0.000 1.229 84 I HN 0.169 nan 8.210 nan 0.000 0.429 85 I N 5.674 126.241 120.570 -0.005 0.000 2.301 85 I HA 0.375 4.546 4.170 0.003 0.000 0.292 85 I C 0.868 176.982 176.117 -0.005 0.000 1.046 85 I CA 0.106 61.404 61.300 -0.003 0.000 1.282 85 I CB 0.428 38.426 38.000 -0.004 0.000 1.409 85 I HN 0.598 nan 8.210 nan 0.000 0.484 86 G N 5.678 114.476 108.800 -0.003 0.000 2.642 86 G HA2 0.401 4.362 3.960 0.003 0.000 0.291 86 G HA3 0.401 4.362 3.960 0.003 0.000 0.291 86 G C 0.896 175.794 174.900 -0.003 0.000 1.345 86 G CA -0.561 44.536 45.100 -0.005 0.000 1.043 86 G HN 0.548 nan 8.290 nan 0.000 0.528 87 R N 0.187 120.685 120.500 -0.003 0.000 2.139 87 R HA -0.166 4.175 4.340 0.003 0.000 0.243 87 R C 2.357 178.658 176.300 0.002 0.000 1.145 87 R CA 1.640 57.739 56.100 -0.002 0.000 0.976 87 R CB -0.198 30.102 30.300 -0.001 0.000 0.866 87 R HN 0.697 nan 8.270 nan 0.000 0.449 88 N N 1.045 119.748 118.700 0.006 0.000 2.364 88 N HA -0.180 4.562 4.740 0.003 0.000 0.183 88 N C 1.374 176.891 175.510 0.011 0.000 1.022 88 N CA 1.413 54.469 53.050 0.011 0.000 0.883 88 N CB -0.022 38.475 38.487 0.017 0.000 0.965 88 N HN 0.311 nan 8.380 nan 0.000 0.438 89 L N -0.470 120.758 121.223 0.008 0.000 2.685 89 L HA 0.258 4.600 4.340 0.003 0.000 0.235 89 L C 2.376 179.243 176.870 -0.005 0.000 1.070 89 L CA -0.145 54.699 54.840 0.007 0.000 0.888 89 L CB -0.012 42.053 42.059 0.010 0.000 1.203 89 L HN -0.073 nan 8.230 nan 0.000 0.499 90 L N 0.417 121.634 121.223 -0.010 0.000 1.990 90 L HA -0.260 4.082 4.340 0.003 0.000 0.213 90 L C 2.885 179.740 176.870 -0.026 0.000 1.072 90 L CA 2.344 57.170 54.840 -0.024 0.000 0.755 90 L CB -1.075 40.972 42.059 -0.020 0.000 0.889 90 L HN 0.497 nan 8.230 nan 0.000 0.432 91 T N -3.127 111.419 114.554 -0.013 0.000 2.635 91 T HA -0.290 4.061 4.350 0.003 0.000 0.267 91 T C 1.845 176.540 174.700 -0.007 0.000 1.040 91 T CA 1.295 63.390 62.100 -0.009 0.000 1.156 91 T CB -0.476 68.391 68.868 -0.001 0.000 0.863 91 T HN 0.248 nan 8.240 nan 0.000 0.430 92 Q N 1.638 121.437 119.800 -0.001 0.000 2.173 92 Q HA -0.078 4.264 4.340 0.003 0.000 0.208 92 Q C 2.362 178.366 176.000 0.007 0.000 0.989 92 Q CA 1.616 57.425 55.803 0.009 0.000 0.872 92 Q CB -0.681 28.068 28.738 0.017 0.000 0.909 92 Q HN 0.933 nan 8.270 nan 0.000 0.420 93 I N -3.735 116.819 120.570 -0.027 0.000 3.891 93 I HA 0.359 4.530 4.170 0.003 0.000 0.331 93 I C 0.575 176.622 176.117 -0.117 0.000 1.406 93 I CA 0.497 61.745 61.300 -0.086 0.000 1.139 93 I CB -0.419 37.457 38.000 -0.207 0.000 1.056 93 I HN 0.170 nan 8.210 nan 0.000 0.399 94 G N 1.710 110.479 108.800 -0.051 0.000 2.249 94 G HA2 -0.310 3.651 3.960 0.003 0.000 0.273 94 G HA3 -0.310 3.651 3.960 0.003 0.000 0.273 94 G C 0.228 175.095 174.900 -0.056 0.000 1.036 94 G CA 0.220 45.297 45.100 -0.040 0.000 0.824 94 G HN 0.593 nan 8.290 nan 0.000 0.504 95 C N 1.598 120.861 119.300 -0.062 0.000 2.585 95 C HA 0.726 5.188 4.460 0.003 0.000 0.406 95 C C 1.231 176.205 174.990 -0.027 0.000 1.312 95 C CA 0.646 59.632 59.018 -0.052 0.000 1.924 95 C CB -0.521 27.188 27.740 -0.052 0.000 2.578 95 C HN 0.917 nan 8.230 nan 0.000 0.580 96 T N 3.717 118.259 114.554 -0.020 0.000 2.916 96 T HA 0.627 4.979 4.350 0.003 0.000 0.292 96 T C -0.939 173.765 174.700 0.007 0.000 1.055 96 T CA -0.838 61.258 62.100 -0.006 0.000 1.009 96 T CB 1.518 70.380 68.868 -0.009 0.000 1.118 96 T HN 0.437 nan 8.240 nan 0.000 0.497 97 L N 2.785 124.024 121.223 0.027 0.000 2.294 97 L HA 0.613 4.954 4.340 0.003 0.000 0.283 97 L C -1.434 175.498 176.870 0.104 0.000 1.015 97 L CA -0.557 54.321 54.840 0.064 0.000 0.831 97 L CB 0.396 42.502 42.059 0.078 0.000 1.217 97 L HN 0.849 nan 8.230 nan 0.000 0.420 98 N N 5.530 124.291 118.700 0.102 0.000 2.284 98 N HA 0.814 5.556 4.740 0.003 0.000 0.300 98 N C -1.005 174.627 175.510 0.203 0.000 1.047 98 N CA -0.568 52.530 53.050 0.081 0.000 0.821 98 N CB 1.748 40.230 38.487 -0.008 0.000 1.337 98 N HN 0.423 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574