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 1ltr_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.277 nan 4.420 nan 0.000 0.269 2 P C -0.027 177.273 177.300 0.001 0.000 1.215 2 P CA 0.055 63.156 63.100 0.001 0.000 0.780 2 P CB 0.716 32.421 31.700 0.009 0.000 0.898 3 Q N -0.589 119.208 119.800 -0.004 0.000 2.194 3 Q HA 0.321 4.661 4.340 0.000 0.000 0.214 3 Q C 0.271 176.266 176.000 -0.009 0.000 0.838 3 Q CA -0.475 55.325 55.803 -0.005 0.000 0.972 3 Q CB 0.469 29.204 28.738 -0.005 0.000 1.131 3 Q HN 0.311 nan 8.270 nan 0.000 0.498 4 S N -0.678 115.016 115.700 -0.011 0.000 2.564 4 S HA 0.393 4.863 4.470 0.000 0.000 0.274 4 S C 0.108 174.696 174.600 -0.020 0.000 1.124 4 S CA -0.917 57.272 58.200 -0.018 0.000 0.869 4 S CB 1.334 64.522 63.200 -0.019 0.000 1.105 4 S HN 0.407 nan 8.310 nan 0.000 0.472 5 I N 2.747 123.298 120.570 -0.032 0.000 2.394 5 I HA -0.080 4.090 4.170 0.000 0.000 0.251 5 I C 1.714 177.805 176.117 -0.043 0.000 1.136 5 I CA 1.618 62.892 61.300 -0.044 0.000 1.425 5 I CB -0.144 37.819 38.000 -0.061 0.000 1.079 5 I HN 0.779 nan 8.210 nan 0.000 0.425 6 T N -0.091 114.440 114.554 -0.038 0.000 2.812 6 T HA -0.205 4.145 4.350 0.000 0.000 0.264 6 T C 1.700 176.387 174.700 -0.022 0.000 1.042 6 T CA 1.507 63.586 62.100 -0.035 0.000 1.140 6 T CB -0.204 68.642 68.868 -0.035 0.000 0.870 6 T HN 0.440 nan 8.240 nan 0.000 0.445 7 E N 0.585 120.774 120.200 -0.018 0.000 2.150 7 E HA -0.062 4.288 4.350 0.000 0.000 0.193 7 E C 2.101 178.701 176.600 -0.001 0.000 0.985 7 E CA 0.549 56.941 56.400 -0.013 0.000 0.814 7 E CB -0.166 29.526 29.700 -0.013 0.000 0.752 7 E HN 0.410 nan 8.360 nan 0.000 0.466 8 L N -0.120 121.110 121.223 0.013 0.000 2.056 8 L HA -0.150 4.190 4.340 0.000 0.000 0.207 8 L C 2.439 179.382 176.870 0.122 0.000 1.078 8 L CA 1.196 56.073 54.840 0.062 0.000 0.749 8 L CB -0.299 41.788 42.059 0.047 0.000 0.901 8 L HN 0.289 nan 8.230 nan 0.000 0.433 9 c N -0.553 118.073 118.600 0.043 0.000 2.422 9 c HA -0.119 4.451 4.570 0.000 0.000 0.279 9 c C 2.972 177.105 174.090 0.071 0.000 1.305 9 c CA 1.336 57.686 56.329 0.035 0.000 1.757 9 c CB -0.890 41.592 42.510 -0.046 0.000 1.962 9 c HN 0.654 nan 8.230 nan 0.000 0.499 10 S N 0.278 115.992 115.700 0.023 0.000 2.469 10 S HA -0.132 4.338 4.470 0.000 0.000 0.238 10 S C 1.463 176.029 174.600 -0.057 0.000 0.998 10 S CA 1.048 59.242 58.200 -0.010 0.000 0.957 10 S CB -0.362 62.824 63.200 -0.023 0.000 0.764 10 S HN 0.731 nan 8.310 nan 0.000 0.514 11 E N -0.557 119.594 120.200 -0.082 0.000 2.435 11 E HA 0.036 4.386 4.350 0.000 0.000 0.195 11 E C -0.574 175.734 176.600 -0.486 0.000 1.029 11 E CA 0.419 56.646 56.400 -0.290 0.000 0.865 11 E CB 0.177 29.649 29.700 -0.380 0.000 0.833 11 E HN 0.532 nan 8.360 nan 0.000 0.510 12 Y N -0.352 119.896 120.300 -0.087 0.000 2.487 12 Y HA 0.272 4.822 4.550 0.000 0.000 0.337 12 Y C 0.591 176.468 175.900 -0.038 0.000 1.076 12 Y CA -1.079 56.999 58.100 -0.036 0.000 1.115 12 Y CB 0.942 39.453 38.460 0.083 0.000 1.235 12 Y HN -0.047 nan 8.280 nan 0.000 0.468 13 H N 1.127 120.388 119.070 0.319 0.000 2.481 13 H HA 0.204 4.760 4.556 0.000 0.000 0.339 13 H C 0.101 175.614 175.328 0.308 0.000 1.131 13 H CA -0.271 55.915 56.048 0.231 0.000 1.301 13 H CB 0.986 30.852 29.762 0.172 0.000 1.476 13 H HN 0.751 nan 8.280 nan 0.000 0.529 14 N N -0.992 117.930 118.700 0.370 0.000 2.828 14 N HA -0.185 4.555 4.740 0.000 0.000 0.248 14 N C -0.380 175.328 175.510 0.330 0.000 1.044 14 N CA 1.117 54.366 53.050 0.331 0.000 0.851 14 N CB -1.009 37.691 38.487 0.355 0.000 1.136 14 N HN 0.689 nan 8.380 nan 0.000 0.572 15 T N -2.154 112.528 114.554 0.213 0.000 2.927 15 T HA 0.587 4.937 4.350 0.000 0.000 0.281 15 T C -0.256 174.474 174.700 0.050 0.000 0.998 15 T CA -0.702 61.407 62.100 0.015 0.000 1.019 15 T CB 2.737 71.524 68.868 -0.134 0.000 1.061 15 T HN 0.245 nan 8.240 nan 0.000 0.518 16 Q N 0.618 120.432 119.800 0.022 0.000 2.378 16 Q HA 0.377 4.717 4.340 0.000 0.000 0.262 16 Q C -1.917 174.112 176.000 0.049 0.000 0.978 16 Q CA -0.826 55.006 55.803 0.049 0.000 0.918 16 Q CB 1.662 30.473 28.738 0.122 0.000 1.415 16 Q HN 0.662 nan 8.270 nan 0.000 0.409 17 I N 3.561 124.115 120.570 -0.025 0.000 2.395 17 I HA 0.268 4.438 4.170 0.000 0.000 0.289 17 I C -0.765 175.314 176.117 -0.064 0.000 1.023 17 I CA -0.215 61.067 61.300 -0.030 0.000 1.350 17 I CB 0.482 38.445 38.000 -0.063 0.000 1.409 17 I HN 0.654 nan 8.210 nan 0.000 0.507 18 Y N 3.314 123.553 120.300 -0.101 0.000 2.328 18 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 18 Y C 0.561 176.382 175.900 -0.132 0.000 0.960 18 Y CA -0.527 57.526 58.100 -0.077 0.000 1.134 18 Y CB 1.789 40.219 38.460 -0.050 0.000 1.166 18 Y HN 0.406 nan 8.280 nan 0.000 0.464 19 T N 6.037 120.582 114.554 -0.015 0.000 2.863 19 T HA 0.154 4.504 4.350 0.000 0.000 0.299 19 T C 1.447 176.105 174.700 -0.070 0.000 0.973 19 T CA -0.134 61.932 62.100 -0.056 0.000 0.994 19 T CB -0.011 68.821 68.868 -0.061 0.000 0.961 19 T HN 0.457 nan 8.240 nan 0.000 0.552 20 I N 2.409 122.884 120.570 -0.159 0.000 2.193 20 I HA -0.030 4.140 4.170 0.000 0.000 0.240 20 I C 1.596 177.591 176.117 -0.203 0.000 1.084 20 I CA 0.664 61.785 61.300 -0.299 0.000 1.365 20 I CB -1.338 36.282 38.000 -0.634 0.000 1.064 20 I HN 0.631 nan 8.210 nan 0.000 0.410 21 N N 2.156 120.765 118.700 -0.151 0.000 2.699 21 N HA -0.240 4.500 4.740 0.000 0.000 0.256 21 N C -0.681 174.793 175.510 -0.060 0.000 0.993 21 N CA 0.978 53.975 53.050 -0.088 0.000 0.759 21 N CB -0.727 37.723 38.487 -0.062 0.000 0.906 21 N HN 0.613 nan 8.380 nan 0.000 0.541 22 D N -1.265 119.102 120.400 -0.057 0.000 2.694 22 D HA 0.295 4.935 4.640 0.000 0.000 0.260 22 D C -1.171 175.215 176.300 0.143 0.000 1.250 22 D CA -0.635 53.388 54.000 0.038 0.000 0.763 22 D CB 0.771 41.609 40.800 0.063 0.000 1.311 22 D HN 0.313 nan 8.370 nan 0.000 0.420 23 K N 1.076 121.588 120.400 0.186 0.000 2.098 23 K HA 0.557 4.877 4.320 0.000 0.000 0.257 23 K C 0.214 177.032 176.600 0.362 0.000 0.999 23 K CA -0.797 55.624 56.287 0.223 0.000 0.924 23 K CB 1.042 33.599 32.500 0.095 0.000 1.028 23 K HN 0.358 nan 8.250 nan 0.000 0.466 24 I N 2.672 123.416 120.570 0.290 0.000 2.668 24 I HA -0.140 4.030 4.170 0.000 0.000 0.285 24 I C 1.286 177.489 176.117 0.143 0.000 1.168 24 I CA -0.172 61.179 61.300 0.085 0.000 1.424 24 I CB 0.439 38.529 38.000 0.150 0.000 1.377 24 I HN 0.642 nan 8.210 nan 0.000 0.560 25 L N 6.385 127.614 121.223 0.009 0.000 2.068 25 L HA 0.046 4.386 4.340 0.000 0.000 0.204 25 L C 0.971 177.930 176.870 0.149 0.000 1.076 25 L CA 1.348 56.244 54.840 0.094 0.000 0.753 25 L CB 0.008 42.095 42.059 0.047 0.000 0.910 25 L HN 0.758 nan 8.230 nan 0.000 0.439 26 S N -1.988 113.706 115.700 -0.010 0.000 2.541 26 S HA 0.442 4.912 4.470 0.000 0.000 0.280 26 S C -1.240 173.199 174.600 -0.268 0.000 1.112 26 S CA -0.591 57.548 58.200 -0.102 0.000 0.925 26 S CB 1.301 64.442 63.200 -0.098 0.000 1.067 26 S HN 0.172 nan 8.310 nan 0.000 0.479 27 Y N 1.715 121.616 120.300 -0.666 0.000 2.326 27 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 27 Y C -0.842 174.834 175.900 -0.373 0.000 0.962 27 Y CA -0.175 57.554 58.100 -0.618 0.000 1.167 27 Y CB 1.846 39.677 38.460 -1.049 0.000 1.148 27 Y HN 0.837 nan 8.280 nan 0.000 0.463 28 T N 6.636 120.737 114.554 -0.754 0.000 2.812 28 T HA 0.303 4.653 4.350 0.000 0.000 0.282 28 T C -1.334 172.941 174.700 -0.710 0.000 0.990 28 T CA -0.761 60.999 62.100 -0.566 0.000 0.960 28 T CB 1.223 69.903 68.868 -0.315 0.000 0.948 28 T HN 0.685 nan 8.240 nan 0.000 0.438 29 E N 1.929 121.819 120.200 -0.516 0.000 2.234 29 E HA 0.545 4.895 4.350 0.000 0.000 0.266 29 E C -1.277 175.224 176.600 -0.167 0.000 0.877 29 E CA -0.553 55.636 56.400 -0.351 0.000 0.758 29 E CB 1.478 31.037 29.700 -0.235 0.000 1.170 29 E HN 0.530 nan 8.360 nan 0.000 0.415 30 S N 3.997 119.624 115.700 -0.122 0.000 2.500 30 S HA 0.411 4.881 4.470 0.000 0.000 0.301 30 S C 0.154 174.727 174.600 -0.045 0.000 1.092 30 S CA -0.645 57.510 58.200 -0.075 0.000 1.030 30 S CB 0.909 64.065 63.200 -0.073 0.000 1.031 30 S HN 0.672 nan 8.310 nan 0.000 0.483 31 M N 3.513 123.094 119.600 -0.030 0.000 2.412 31 M HA 0.600 5.080 4.480 0.000 0.000 0.315 31 M C 0.338 176.628 176.300 -0.016 0.000 1.092 31 M CA -0.566 54.723 55.300 -0.017 0.000 0.974 31 M CB 0.362 32.957 32.600 -0.009 0.000 1.437 31 M HN 0.477 nan 8.290 nan 0.000 0.524 32 A N 1.837 124.644 122.820 -0.021 0.000 2.477 32 A HA 0.569 4.889 4.320 0.000 0.000 0.246 32 A C 0.896 178.471 177.584 -0.015 0.000 1.078 32 A CA 0.133 52.159 52.037 -0.018 0.000 0.770 32 A CB -0.343 18.643 19.000 -0.023 0.000 1.011 32 A HN 0.632 nan 8.150 nan 0.000 0.494 33 G N 1.418 110.211 108.800 -0.012 0.000 2.224 33 G HA2 0.330 4.290 3.960 0.000 0.000 0.239 33 G HA3 0.330 4.290 3.960 0.000 0.000 0.239 33 G C 0.628 175.522 174.900 -0.010 0.000 1.240 33 G CA 0.334 45.429 45.100 -0.009 0.000 0.896 33 G HN 0.954 nan 8.290 nan 0.000 0.496 34 K N 0.301 120.697 120.400 -0.008 0.000 3.547 34 K HA -0.147 4.173 4.320 0.000 0.000 0.309 34 K C 0.916 177.511 176.600 -0.009 0.000 1.324 34 K CA 1.396 57.678 56.287 -0.007 0.000 0.988 34 K CB -0.805 31.689 32.500 -0.009 0.000 1.261 34 K HN 0.611 nan 8.250 nan 0.000 0.444 35 R N 0.939 121.431 120.500 -0.013 0.000 2.734 35 R HA 0.141 4.481 4.340 0.000 0.000 0.395 35 R C -0.758 175.529 176.300 -0.022 0.000 1.096 35 R CA -0.230 55.859 56.100 -0.018 0.000 1.071 35 R CB 0.456 30.741 30.300 -0.025 0.000 1.348 35 R HN 0.140 nan 8.270 nan 0.000 0.600 36 E N 2.392 122.584 120.200 -0.014 0.000 1.858 36 E HA 0.156 4.506 4.350 0.000 0.000 0.267 36 E C 0.650 177.240 176.600 -0.017 0.000 1.215 36 E CA 0.179 56.570 56.400 -0.016 0.000 0.952 36 E CB 0.289 29.986 29.700 -0.006 0.000 1.058 36 E HN 0.292 nan 8.360 nan 0.000 0.407 37 M N -1.120 118.459 119.600 -0.035 0.000 2.779 37 M HA 0.714 5.194 4.480 0.000 0.000 0.277 37 M C -1.278 174.971 176.300 -0.084 0.000 1.284 37 M CA -1.236 54.040 55.300 -0.039 0.000 0.801 37 M CB 1.588 34.170 32.600 -0.031 0.000 1.712 37 M HN -0.037 nan 8.290 nan 0.000 0.453 38 V N 1.435 121.296 119.914 -0.088 0.000 2.709 38 V HA 0.637 4.757 4.120 0.000 0.000 0.308 38 V C -1.001 175.005 176.094 -0.147 0.000 1.062 38 V CA -0.503 61.690 62.300 -0.178 0.000 0.901 38 V CB 2.217 33.974 31.823 -0.110 0.000 1.003 38 V HN 0.728 nan 8.190 nan 0.000 0.425 39 I N 5.739 126.169 120.570 -0.234 0.000 2.466 39 I HA 0.593 4.763 4.170 0.000 0.000 0.289 39 I C -0.621 175.379 176.117 -0.195 0.000 1.026 39 I CA -0.563 60.642 61.300 -0.158 0.000 1.078 39 I CB 1.897 39.805 38.000 -0.153 0.000 1.249 39 I HN 0.599 nan 8.210 nan 0.000 0.429 40 I N 2.783 123.291 120.570 -0.104 0.000 2.569 40 I HA 0.821 4.991 4.170 0.000 0.000 0.296 40 I C -0.330 175.653 176.117 -0.224 0.000 1.028 40 I CA -0.314 60.888 61.300 -0.164 0.000 1.082 40 I CB 2.320 40.256 38.000 -0.106 0.000 1.264 40 I HN 0.573 nan 8.210 nan 0.000 0.429 41 T N 1.231 115.571 114.554 -0.357 0.000 2.906 41 T HA 0.728 5.078 4.350 0.000 0.000 0.295 41 T C -0.926 173.470 174.700 -0.506 0.000 1.075 41 T CA -0.535 61.379 62.100 -0.311 0.000 1.005 41 T CB 1.722 70.499 68.868 -0.152 0.000 1.136 41 T HN 0.470 nan 8.240 nan 0.000 0.498 42 F N 0.647 120.649 119.950 0.086 0.000 2.598 42 F HA 0.511 5.038 4.527 0.000 0.000 0.327 42 F C 1.716 177.555 175.800 0.065 0.000 1.057 42 F CA -1.445 56.615 58.000 0.102 0.000 0.957 42 F CB 2.067 41.152 39.000 0.140 0.000 1.278 42 F HN 0.794 nan 8.300 nan 0.000 0.484 43 K N -1.159 119.388 120.400 0.246 0.000 2.360 43 K HA -0.111 4.209 4.320 0.000 0.000 0.201 43 K C 1.332 178.012 176.600 0.132 0.000 1.046 43 K CA 1.648 58.021 56.287 0.144 0.000 0.945 43 K CB -0.410 32.160 32.500 0.117 0.000 0.750 43 K HN 0.587 nan 8.250 nan 0.000 0.464 44 S N -0.221 115.585 115.700 0.177 0.000 2.515 44 S HA 0.099 4.569 4.470 0.000 0.000 0.231 44 S C 1.618 176.283 174.600 0.109 0.000 0.987 44 S CA 0.445 58.725 58.200 0.134 0.000 0.936 44 S CB -0.270 63.018 63.200 0.147 0.000 0.766 44 S HN 0.686 nan 8.310 nan 0.000 0.528 45 G N 0.793 109.657 108.800 0.107 0.000 2.234 45 G HA2 -0.113 3.847 3.960 0.000 0.000 0.235 45 G HA3 -0.113 3.847 3.960 0.000 0.000 0.235 45 G C 0.307 175.212 174.900 0.008 0.000 0.997 45 G CA -0.123 45.005 45.100 0.047 0.000 0.623 45 G HN 1.378 nan 8.290 nan 0.000 0.514 46 A N 0.524 123.378 122.820 0.058 0.000 2.546 46 A HA 0.567 4.887 4.320 0.000 0.000 0.243 46 A C 0.539 177.968 177.584 -0.258 0.000 1.063 46 A CA 1.695 53.666 52.037 -0.110 0.000 0.757 46 A CB 0.208 19.273 19.000 0.108 0.000 0.991 46 A HN 0.883 nan 8.150 nan 0.000 0.503 47 T N 2.667 116.825 114.554 -0.659 0.000 2.848 47 T HA 0.654 5.004 4.350 0.000 0.000 0.285 47 T C -0.921 173.260 174.700 -0.864 0.000 0.995 47 T CA 0.042 61.822 62.100 -0.533 0.000 0.970 47 T CB 0.475 69.172 68.868 -0.285 0.000 0.976 47 T HN 0.408 nan 8.240 nan 0.000 0.441 48 F N 1.376 121.312 119.950 -0.024 0.000 2.640 48 F HA 0.694 5.221 4.527 0.000 0.000 0.324 48 F C 0.119 175.906 175.800 -0.023 0.000 1.077 48 F CA -1.115 56.876 58.000 -0.014 0.000 0.965 48 F CB 1.926 40.943 39.000 0.029 0.000 1.351 48 F HN 0.499 nan 8.300 nan 0.000 0.487 49 Q N -0.651 119.272 119.800 0.205 0.000 2.501 49 Q HA 0.801 5.141 4.340 0.000 0.000 0.288 49 Q C -2.206 173.868 176.000 0.123 0.000 1.051 49 Q CA -1.129 54.737 55.803 0.104 0.000 0.788 49 Q CB 2.544 31.316 28.738 0.056 0.000 1.469 49 Q HN 0.401 nan 8.270 nan 0.000 0.416 50 V N 2.490 122.450 119.914 0.075 0.000 2.266 50 V HA 0.170 4.290 4.120 0.000 0.000 0.271 50 V C -0.188 175.942 176.094 0.059 0.000 1.032 50 V CA -0.591 61.755 62.300 0.076 0.000 0.806 50 V CB 0.430 32.282 31.823 0.047 0.000 1.052 50 V HN 0.842 nan 8.190 nan 0.000 0.449 51 E N 3.549 123.807 120.200 0.096 0.000 2.436 51 E HA 0.197 4.547 4.350 0.000 0.000 0.262 51 E C -0.261 176.396 176.600 0.095 0.000 1.063 51 E CA -0.645 55.811 56.400 0.093 0.000 0.944 51 E CB 0.736 30.505 29.700 0.115 0.000 0.950 51 E HN 0.310 nan 8.360 nan 0.000 0.444 52 V N 3.688 123.644 119.914 0.070 0.000 2.557 52 V HA -0.004 4.116 4.120 0.000 0.000 0.301 52 V C -1.845 174.327 176.094 0.130 0.000 1.026 52 V CA -0.874 61.462 62.300 0.061 0.000 1.137 52 V CB -0.245 31.597 31.823 0.031 0.000 0.917 52 V HN 0.730 nan 8.190 nan 0.000 0.484 53 P HA 0.207 nan 4.420 nan 0.000 0.261 53 P C 0.485 177.898 177.300 0.187 0.000 1.183 53 P CA 0.798 64.019 63.100 0.203 0.000 0.761 53 P CB 0.665 32.407 31.700 0.070 0.000 0.785 54 G N 0.970 109.908 108.800 0.230 0.000 3.420 54 G HA2 0.203 4.163 3.960 0.000 0.000 0.183 54 G HA3 0.203 4.163 3.960 0.000 0.000 0.183 54 G C 0.672 175.538 174.900 -0.055 0.000 1.315 54 G CA -0.015 45.088 45.100 0.005 0.000 0.958 54 G HN 0.319 nan 8.290 nan 0.000 0.745 55 S N -0.516 115.088 115.700 -0.160 0.000 2.545 55 S HA 0.063 4.533 4.470 0.000 0.000 0.232 55 S C 1.975 176.461 174.600 -0.191 0.000 1.070 55 S CA 0.744 58.865 58.200 -0.132 0.000 0.923 55 S CB 0.255 63.396 63.200 -0.099 0.000 0.806 55 S HN 0.520 nan 8.310 nan 0.000 0.506 56 Q N 1.339 120.927 119.800 -0.354 0.000 2.112 56 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 56 Q C -0.282 175.561 176.000 -0.261 0.000 0.987 56 Q CA 1.221 56.805 55.803 -0.366 0.000 0.858 56 Q CB -0.223 28.181 28.738 -0.556 0.000 0.905 56 Q HN 0.509 nan 8.270 nan 0.000 0.420 57 H N 0.977 119.996 119.070 -0.084 0.000 2.886 57 H HA 0.004 4.560 4.556 0.000 0.000 0.329 57 H C 1.316 176.636 175.328 -0.013 0.000 1.044 57 H CA -0.009 56.013 56.048 -0.043 0.000 1.456 57 H CB 0.534 30.276 29.762 -0.033 0.000 1.464 57 H HN 0.174 nan 8.280 nan 0.000 0.573 58 I N 1.382 122.029 120.570 0.128 0.000 5.379 58 I HA -0.101 4.069 4.170 0.000 0.000 0.163 58 I C 1.116 177.277 176.117 0.074 0.000 0.944 58 I CA 0.438 61.786 61.300 0.080 0.000 1.448 58 I CB -0.175 37.871 38.000 0.077 0.000 1.292 58 I HN 0.461 nan 8.210 nan 0.000 0.446 59 D N -1.115 119.321 120.400 0.060 0.000 2.434 59 D HA 0.040 4.680 4.640 0.000 0.000 0.288 59 D C 1.913 178.236 176.300 0.040 0.000 1.083 59 D CA 0.395 54.423 54.000 0.046 0.000 0.903 59 D CB 0.398 41.219 40.800 0.036 0.000 1.476 59 D HN 0.105 nan 8.370 nan 0.000 0.502 60 S N -0.055 115.671 115.700 0.044 0.000 2.562 60 S HA 0.001 4.471 4.470 0.000 0.000 0.221 60 S C 1.524 176.146 174.600 0.037 0.000 0.975 60 S CA 0.526 58.748 58.200 0.038 0.000 0.918 60 S CB 0.044 63.269 63.200 0.041 0.000 0.772 60 S HN 0.152 nan 8.310 nan 0.000 0.531 61 Q N 0.137 119.965 119.800 0.046 0.000 2.378 61 Q HA 0.055 4.395 4.340 0.000 0.000 0.205 61 Q C 1.915 177.905 176.000 -0.017 0.000 0.954 61 Q CA 0.606 56.428 55.803 0.032 0.000 0.901 61 Q CB 0.106 28.889 28.738 0.075 0.000 0.981 61 Q HN 0.421 nan 8.270 nan 0.000 0.483 62 K N 0.559 120.960 120.400 0.001 0.000 2.002 62 K HA -0.154 4.166 4.320 0.000 0.000 0.209 62 K C 1.822 178.411 176.600 -0.017 0.000 1.048 62 K CA 1.308 57.587 56.287 -0.012 0.000 0.930 62 K CB 0.191 32.697 32.500 0.010 0.000 0.714 62 K HN 0.002 nan 8.250 nan 0.000 0.438 63 K N -0.290 120.108 120.400 -0.003 0.000 2.103 63 K HA -0.054 4.266 4.320 0.000 0.000 0.204 63 K C 2.077 178.675 176.600 -0.004 0.000 1.052 63 K CA 0.975 57.261 56.287 -0.000 0.000 0.945 63 K CB -0.024 32.481 32.500 0.007 0.000 0.722 63 K HN 0.139 nan 8.250 nan 0.000 0.443 64 A N 1.528 124.345 122.820 -0.004 0.000 1.933 64 A HA -0.146 4.174 4.320 0.000 0.000 0.218 64 A C 2.078 179.652 177.584 -0.017 0.000 1.175 64 A CA 1.245 53.281 52.037 -0.002 0.000 0.628 64 A CB -0.541 18.465 19.000 0.010 0.000 0.814 64 A HN 0.163 nan 8.150 nan 0.000 0.444 65 I N -0.461 120.080 120.570 -0.048 0.000 2.202 65 I HA -0.200 3.970 4.170 0.000 0.000 0.242 65 I C 2.429 178.528 176.117 -0.030 0.000 1.091 65 I CA 1.191 62.449 61.300 -0.071 0.000 1.368 65 I CB -0.347 37.557 38.000 -0.160 0.000 1.058 65 I HN 0.267 nan 8.210 nan 0.000 0.410 66 E N 0.626 120.813 120.200 -0.021 0.000 2.077 66 E HA -0.245 4.105 4.350 0.000 0.000 0.193 66 E C 2.145 178.750 176.600 0.010 0.000 0.989 66 E CA 1.047 57.446 56.400 -0.001 0.000 0.800 66 E CB -0.412 29.288 29.700 0.000 0.000 0.746 66 E HN 0.437 nan 8.360 nan 0.000 0.452 67 R N 0.164 120.668 120.500 0.006 0.000 2.096 67 R HA -0.119 4.221 4.340 0.000 0.000 0.235 67 R C 2.286 178.595 176.300 0.016 0.000 1.127 67 R CA 1.518 57.624 56.100 0.010 0.000 0.968 67 R CB -0.177 30.127 30.300 0.007 0.000 0.861 67 R HN 0.058 nan 8.270 nan 0.000 0.440 68 M N 1.185 120.794 119.600 0.014 0.000 2.159 68 M HA -0.107 4.373 4.480 0.000 0.000 0.263 68 M C 1.547 177.875 176.300 0.046 0.000 1.063 68 M CA 1.813 57.127 55.300 0.023 0.000 1.110 68 M CB 0.026 32.637 32.600 0.018 0.000 1.374 68 M HN 0.014 nan 8.290 nan 0.000 0.411 69 K N -0.422 120.008 120.400 0.049 0.000 2.155 69 K HA -0.106 4.214 4.320 0.000 0.000 0.203 69 K C 1.502 178.158 176.600 0.094 0.000 1.052 69 K CA 1.203 57.543 56.287 0.088 0.000 0.948 69 K CB -0.191 32.352 32.500 0.071 0.000 0.728 69 K HN 0.364 nan 8.250 nan 0.000 0.448 70 D N 0.207 120.638 120.400 0.052 0.000 2.117 70 D HA -0.092 4.548 4.640 0.000 0.000 0.198 70 D C 1.790 178.100 176.300 0.017 0.000 0.982 70 D CA 1.245 55.263 54.000 0.030 0.000 0.828 70 D CB -0.200 40.611 40.800 0.018 0.000 0.967 70 D HN 0.083 nan 8.370 nan 0.000 0.464 71 T N 1.257 115.826 114.554 0.026 0.000 2.737 71 T HA -0.047 4.303 4.350 0.000 0.000 0.265 71 T C 2.231 176.951 174.700 0.033 0.000 1.038 71 T CA 0.545 62.658 62.100 0.022 0.000 1.144 71 T CB -0.230 68.651 68.868 0.022 0.000 0.866 71 T HN 0.110 nan 8.240 nan 0.000 0.434 72 L N 0.505 121.768 121.223 0.067 0.000 2.083 72 L HA -0.064 4.276 4.340 0.000 0.000 0.209 72 L C 2.851 179.737 176.870 0.026 0.000 1.083 72 L CA 1.312 56.217 54.840 0.108 0.000 0.752 72 L CB -0.516 41.656 42.059 0.190 0.000 0.899 72 L HN 0.176 nan 8.230 nan 0.000 0.433 73 R N 0.457 120.898 120.500 -0.098 0.000 2.062 73 R HA -0.198 4.142 4.340 0.000 0.000 0.231 73 R C 2.321 178.494 176.300 -0.212 0.000 1.136 73 R CA 1.661 57.480 56.100 -0.468 0.000 0.948 73 R CB -0.259 29.812 30.300 -0.382 0.000 0.845 73 R HN 0.174 nan 8.270 nan 0.000 0.430 74 I N 0.918 121.431 120.570 -0.095 0.000 2.394 74 I HA -0.175 3.995 4.170 0.000 0.000 0.251 74 I C 1.660 177.754 176.117 -0.037 0.000 1.136 74 I CA 1.669 62.935 61.300 -0.057 0.000 1.425 74 I CB -0.250 37.731 38.000 -0.033 0.000 1.079 74 I HN 0.180 nan 8.210 nan 0.000 0.425 75 T N -0.450 114.100 114.554 -0.008 0.000 2.737 75 T HA -0.226 4.124 4.350 0.000 0.000 0.265 75 T C 1.726 176.434 174.700 0.013 0.000 1.038 75 T CA 1.920 64.030 62.100 0.016 0.000 1.144 75 T CB -0.540 68.363 68.868 0.057 0.000 0.866 75 T HN 0.484 nan 8.240 nan 0.000 0.434 76 Y N 1.885 122.134 120.300 -0.085 0.000 2.114 76 Y HA -0.076 4.474 4.550 0.000 0.000 0.284 76 Y C 2.006 177.853 175.900 -0.089 0.000 1.143 76 Y CA 1.211 59.259 58.100 -0.087 0.000 1.135 76 Y CB -0.591 37.780 38.460 -0.148 0.000 0.980 76 Y HN 0.102 nan 8.280 nan 0.000 0.499 77 L N -0.219 120.893 121.223 -0.185 0.000 2.079 77 L HA -0.206 4.134 4.340 0.000 0.000 0.210 77 L C 2.303 179.051 176.870 -0.204 0.000 1.081 77 L CA 1.990 56.699 54.840 -0.218 0.000 0.752 77 L CB -1.039 40.972 42.059 -0.080 0.000 0.896 77 L HN 0.428 nan 8.230 nan 0.000 0.433 78 T N -4.189 110.281 114.554 -0.140 0.000 3.129 78 T HA 0.054 4.404 4.350 0.000 0.000 0.251 78 T C 0.638 175.274 174.700 -0.105 0.000 1.117 78 T CA -0.146 61.895 62.100 -0.099 0.000 1.034 78 T CB -0.160 68.675 68.868 -0.056 0.000 0.968 78 T HN 0.396 nan 8.240 nan 0.000 0.526 79 E N 0.793 120.895 120.200 -0.162 0.000 2.440 79 E HA -0.150 4.200 4.350 0.000 0.000 0.246 79 E C -0.732 175.834 176.600 -0.056 0.000 1.165 79 E CA 0.452 56.773 56.400 -0.131 0.000 0.726 79 E CB -2.207 27.419 29.700 -0.123 0.000 1.271 79 E HN 0.544 nan 8.360 nan 0.000 0.397 80 T N 1.127 115.660 114.554 -0.036 0.000 2.884 80 T HA 0.110 4.460 4.350 0.000 0.000 0.298 80 T C 0.421 175.131 174.700 0.016 0.000 0.998 80 T CA -0.266 61.826 62.100 -0.012 0.000 1.124 80 T CB 1.135 69.998 68.868 -0.009 0.000 0.931 80 T HN 0.068 nan 8.240 nan 0.000 0.531 81 K N 3.575 123.977 120.400 0.003 0.000 2.379 81 K HA 0.241 4.561 4.320 0.000 0.000 0.284 81 K C -0.264 176.342 176.600 0.010 0.000 1.044 81 K CA -0.168 56.127 56.287 0.015 0.000 0.974 81 K CB 0.326 32.815 32.500 -0.018 0.000 0.962 81 K HN 0.555 nan 8.250 nan 0.000 0.474 82 I N 3.647 124.240 120.570 0.038 0.000 2.365 82 I HA -0.030 4.140 4.170 0.000 0.000 0.291 82 I C 1.053 177.127 176.117 -0.070 0.000 1.004 82 I CA -0.226 61.076 61.300 0.003 0.000 1.311 82 I CB 1.462 39.499 38.000 0.061 0.000 1.401 82 I HN 0.745 nan 8.210 nan 0.000 0.491 83 D N 5.369 125.723 120.400 -0.077 0.000 2.191 83 D HA 0.069 4.709 4.640 0.000 0.000 0.221 83 D C 0.251 176.481 176.300 -0.117 0.000 1.006 83 D CA 1.485 55.431 54.000 -0.090 0.000 0.910 83 D CB 0.488 41.243 40.800 -0.074 0.000 1.031 83 D HN 0.378 nan 8.370 nan 0.000 0.447 84 K N -0.552 119.781 120.400 -0.110 0.000 2.350 84 K HA 0.632 4.952 4.320 0.000 0.000 0.241 84 K C -1.047 175.462 176.600 -0.152 0.000 0.994 84 K CA -0.786 55.429 56.287 -0.120 0.000 0.839 84 K CB 2.515 34.961 32.500 -0.090 0.000 1.244 84 K HN 0.041 nan 8.250 nan 0.000 0.443 85 L N 1.515 122.633 121.223 -0.175 0.000 2.441 85 L HA 0.328 4.668 4.340 0.000 0.000 0.270 85 L C -1.078 175.682 176.870 -0.184 0.000 0.973 85 L CA -0.910 53.783 54.840 -0.245 0.000 0.842 85 L CB 1.886 43.647 42.059 -0.498 0.000 1.239 85 L HN 0.727 nan 8.230 nan 0.000 0.406 86 c N 5.900 124.381 118.600 -0.197 0.000 2.303 86 c HA 0.699 5.269 4.570 0.000 0.000 0.341 86 c C 0.272 174.183 174.090 -0.299 0.000 1.244 86 c CA -0.379 55.823 56.329 -0.212 0.000 1.765 86 c CB -0.239 42.122 42.510 -0.249 0.000 2.379 86 c HN 0.568 nan 8.230 nan 0.000 0.530 87 V N 4.592 124.387 119.914 -0.199 0.000 3.001 87 V HA 0.696 4.816 4.120 0.000 0.000 0.314 87 V C -0.846 175.199 176.094 -0.082 0.000 1.099 87 V CA -0.924 61.289 62.300 -0.145 0.000 0.989 87 V CB 1.730 33.583 31.823 0.051 0.000 1.040 87 V HN 0.889 nan 8.190 nan 0.000 0.434 88 W N 3.636 124.983 121.300 0.079 0.000 2.342 88 W HA 0.322 4.982 4.660 0.000 0.000 0.310 88 W C 0.613 177.199 176.519 0.111 0.000 1.128 88 W CA -0.234 57.162 57.345 0.086 0.000 1.322 88 W CB 1.178 30.674 29.460 0.059 0.000 1.251 88 W HN 1.019 nan 8.180 nan 0.000 0.439 89 N N 1.089 119.982 118.700 0.322 0.000 2.461 89 N HA -0.186 4.554 4.740 0.000 0.000 0.188 89 N C 0.627 176.251 175.510 0.191 0.000 1.134 89 N CA 0.418 53.617 53.050 0.248 0.000 0.878 89 N CB -0.457 38.172 38.487 0.237 0.000 0.972 89 N HN 0.263 nan 8.380 nan 0.000 0.456 90 N N 0.152 118.972 118.700 0.200 0.000 2.370 90 N HA -0.005 4.735 4.740 0.000 0.000 0.198 90 N C -0.573 174.988 175.510 0.086 0.000 1.156 90 N CA 0.115 53.239 53.050 0.124 0.000 0.839 90 N CB 0.209 38.760 38.487 0.107 0.000 0.989 90 N HN -0.009 nan 8.380 nan 0.000 0.468 91 K N -0.381 120.085 120.400 0.109 0.000 2.426 91 K HA 0.441 4.761 4.320 0.000 0.000 0.251 91 K C -0.990 175.649 176.600 0.065 0.000 0.941 91 K CA -0.411 55.920 56.287 0.073 0.000 0.808 91 K CB 1.934 34.486 32.500 0.087 0.000 1.265 91 K HN -0.083 nan 8.250 nan 0.000 0.432 92 T N 3.626 118.200 114.554 0.032 0.000 2.847 92 T HA 0.393 4.743 4.350 0.000 0.000 0.291 92 T C -2.154 172.543 174.700 -0.005 0.000 0.998 92 T CA -1.176 60.929 62.100 0.008 0.000 0.967 92 T CB 1.569 70.437 68.868 -0.001 0.000 0.954 92 T HN 0.388 nan 8.240 nan 0.000 0.441 93 P HA 0.230 nan 4.420 nan 0.000 0.274 93 P C -0.373 176.941 177.300 0.023 0.000 1.256 93 P CA -0.671 62.401 63.100 -0.046 0.000 0.795 93 P CB 0.711 32.349 31.700 -0.104 0.000 1.038 94 N N -0.325 118.390 118.700 0.024 0.000 2.357 94 N HA 0.049 4.789 4.740 0.000 0.000 0.257 94 N C 0.314 175.990 175.510 0.276 0.000 1.250 94 N CA 0.180 53.338 53.050 0.179 0.000 0.862 94 N CB 0.140 38.764 38.487 0.229 0.000 1.066 94 N HN 0.324 nan 8.380 nan 0.000 0.468 95 S N 2.776 118.656 115.700 0.301 0.000 2.523 95 S HA 0.270 4.740 4.470 0.000 0.000 0.275 95 S C 0.092 174.901 174.600 0.348 0.000 1.281 95 S CA -0.812 57.593 58.200 0.342 0.000 1.050 95 S CB 0.255 63.691 63.200 0.392 0.000 0.937 95 S HN 0.310 nan 8.310 nan 0.000 0.492 96 I N 4.724 125.430 120.570 0.228 0.000 2.471 96 I HA 0.188 4.358 4.170 0.000 0.000 0.286 96 I C 1.121 177.245 176.117 0.012 0.000 1.079 96 I CA -0.256 61.076 61.300 0.053 0.000 1.398 96 I CB 1.064 39.078 38.000 0.023 0.000 1.403 96 I HN 0.846 nan 8.210 nan 0.000 0.530 97 A N 5.461 128.080 122.820 -0.335 0.000 1.993 97 A HA 0.701 5.021 4.320 0.000 0.000 0.207 97 A C 0.817 178.192 177.584 -0.349 0.000 1.224 97 A CA 0.672 52.318 52.037 -0.651 0.000 0.749 97 A CB 0.309 18.380 19.000 -1.549 0.000 0.884 97 A HN 0.753 nan 8.150 nan 0.000 0.467 98 A N -1.020 121.632 122.820 -0.281 0.000 2.604 98 A HA 0.675 4.995 4.320 0.000 0.000 0.295 98 A C -1.336 176.161 177.584 -0.146 0.000 1.067 98 A CA -0.241 51.690 52.037 -0.176 0.000 0.683 98 A CB 0.726 19.621 19.000 -0.174 0.000 1.281 98 A HN 0.695 nan 8.150 nan 0.000 0.407 99 I N 1.117 121.629 120.570 -0.098 0.000 2.686 99 I HA 0.710 4.880 4.170 0.000 0.000 0.295 99 I C -0.373 175.705 176.117 -0.065 0.000 1.114 99 I CA -0.292 60.958 61.300 -0.084 0.000 1.038 99 I CB 2.220 40.190 38.000 -0.050 0.000 1.238 99 I HN 0.932 nan 8.210 nan 0.000 0.420 100 S N 7.312 122.971 115.700 -0.068 0.000 2.526 100 S HA 0.797 5.267 4.470 0.000 0.000 0.293 100 S C -0.949 173.620 174.600 -0.052 0.000 1.092 100 S CA -0.816 57.351 58.200 -0.055 0.000 0.980 100 S CB 1.965 65.129 63.200 -0.059 0.000 1.048 100 S HN 0.646 nan 8.310 nan 0.000 0.483 101 M N 2.056 121.630 119.600 -0.044 0.000 2.386 101 M HA 0.545 5.025 4.480 0.000 0.000 0.293 101 M C -0.652 175.613 176.300 -0.059 0.000 1.120 101 M CA -0.304 54.968 55.300 -0.047 0.000 0.909 101 M CB 2.617 35.197 32.600 -0.033 0.000 1.661 101 M HN 0.878 nan 8.290 nan 0.000 0.452 102 E N 0.828 120.981 120.200 -0.079 0.000 2.378 102 E HA 0.492 4.842 4.350 0.000 0.000 0.265 102 E C -0.392 176.106 176.600 -0.169 0.000 0.932 102 E CA -0.569 55.769 56.400 -0.103 0.000 0.795 102 E CB 2.127 31.774 29.700 -0.089 0.000 1.296 102 E HN 0.519 nan 8.360 nan 0.000 0.438 103 K N 0.938 121.184 120.400 -0.258 0.000 2.309 103 K HA 0.156 4.476 4.320 0.000 0.000 0.210 103 K C 0.661 176.975 176.600 -0.477 0.000 1.114 103 K CA 0.162 56.141 56.287 -0.513 0.000 0.912 103 K CB 0.043 31.957 32.500 -0.978 0.000 1.198 103 K HN 0.477 nan 8.250 nan 0.000 0.471 104 L N -0.044 120.984 121.223 -0.325 0.000 5.075 104 L HA -0.271 4.069 4.340 0.000 0.000 0.446 104 L C -0.141 176.700 176.870 -0.047 0.000 1.069 104 L CA 1.189 55.952 54.840 -0.128 0.000 0.993 104 L CB -2.792 39.215 42.059 -0.087 0.000 1.846 104 L HN 0.248 nan 8.230 nan 0.000 0.798 105 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 105 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 105 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 105 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 105 Y HN 0.000 nan 8.280 nan 0.000 0.758