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 1urk_1_A DATA FIRST_RESID 6 DATA SEQUENCE QVPSNcDcLN GGTcVSNKYF SNIHWcNcPK KFGGQHcEID KSKTcYEGNG DATA SEQUENCE HFYRGKASTD TMGRPcLPWN SATVLQQTYH AHRSDALQLG LGKHNYcRNP DATA SEQUENCE DNRRRPWcYV QVGLKPLVQE cMVHDcADGK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.011 176.000 0.019 0.000 1.003 6 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 6 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 7 V N 2.485 122.405 119.914 0.011 0.000 2.554 7 V HA 0.339 4.508 4.120 0.082 0.000 0.258 7 V C -2.603 173.460 176.094 -0.051 0.000 0.919 7 V CA -1.513 60.775 62.300 -0.021 0.000 0.910 7 V CB 1.002 32.809 31.823 -0.027 0.000 1.100 7 V HN 0.547 nan 8.190 nan 0.000 0.491 8 P HA 0.086 nan 4.420 nan 0.000 0.250 8 P C 0.301 177.524 177.300 -0.128 0.000 1.198 8 P CA 0.816 63.869 63.100 -0.078 0.000 1.118 8 P CB 0.357 32.028 31.700 -0.048 0.000 1.208 9 S N 2.874 118.464 115.700 -0.184 0.000 2.741 9 S HA 0.144 4.663 4.470 0.082 0.000 0.247 9 S C 0.558 174.974 174.600 -0.306 0.000 1.050 9 S CA -0.490 57.590 58.200 -0.200 0.000 1.025 9 S CB -1.179 61.921 63.200 -0.166 0.000 0.897 9 S HN 0.425 nan 8.310 nan 0.000 0.508 10 N N 0.664 119.065 118.700 -0.498 0.000 2.681 10 N HA -0.205 4.584 4.740 0.082 0.000 0.250 10 N C -0.264 174.880 175.510 -0.610 0.000 1.133 10 N CA 0.914 53.450 53.050 -0.856 0.000 0.732 10 N CB -2.039 36.203 38.487 -0.408 0.000 1.107 10 N HN 0.701 nan 8.380 nan 0.000 0.559 11 c N -4.287 114.074 118.600 -0.398 0.000 2.649 11 c HA 0.490 5.109 4.570 0.082 0.000 0.290 11 c C -2.122 171.845 174.090 -0.205 0.000 1.229 11 c CA -1.053 55.171 56.329 -0.176 0.000 1.208 11 c CB 0.851 43.244 42.510 -0.194 0.000 1.245 11 c HN 0.470 nan 8.230 nan 0.000 0.488 12 D N -0.593 119.681 120.400 -0.210 0.000 2.229 12 D HA 0.485 5.174 4.640 0.082 0.000 0.209 12 D C -0.448 175.644 176.300 -0.347 0.000 1.295 12 D CA -0.118 53.617 54.000 -0.443 0.000 0.913 12 D CB -0.405 39.857 40.800 -0.896 0.000 1.581 12 D HN 1.031 nan 8.370 nan 0.000 0.502 13 c N 0.798 119.333 118.600 -0.109 0.000 3.018 13 c HA 0.919 5.538 4.570 0.082 0.000 0.393 13 c C -0.052 174.109 174.090 0.119 0.000 2.195 13 c CA -0.533 55.849 56.329 0.088 0.000 1.696 13 c CB 0.707 43.269 42.510 0.086 0.000 2.455 13 c HN 0.686 nan 8.230 nan 0.000 0.478 14 L N -0.590 120.739 121.223 0.177 0.000 2.510 14 L HA 0.453 4.842 4.340 0.082 0.000 0.252 14 L C -0.500 176.491 176.870 0.201 0.000 1.091 14 L CA -0.414 54.519 54.840 0.155 0.000 0.888 14 L CB 1.165 43.313 42.059 0.149 0.000 1.507 14 L HN 0.760 nan 8.230 nan 0.000 0.407 15 N N 0.896 119.685 118.700 0.149 0.000 2.714 15 N HA -0.172 4.617 4.740 0.082 0.000 0.250 15 N C 0.404 176.053 175.510 0.233 0.000 1.117 15 N CA 1.442 54.601 53.050 0.182 0.000 0.719 15 N CB -0.918 37.687 38.487 0.198 0.000 1.081 15 N HN 1.061 nan 8.380 nan 0.000 0.557 16 G N -2.478 106.408 108.800 0.143 0.000 2.171 16 G HA2 -0.105 3.904 3.960 0.082 0.000 0.238 16 G HA3 -0.105 3.904 3.960 0.082 0.000 0.238 16 G C 0.755 175.696 174.900 0.068 0.000 1.039 16 G CA 0.572 45.727 45.100 0.092 0.000 0.759 16 G HN 0.831 nan 8.290 nan 0.000 0.501 17 G N -0.930 107.921 108.800 0.085 0.000 2.518 17 G HA2 0.470 4.479 3.960 0.082 0.000 0.284 17 G HA3 0.470 4.479 3.960 0.082 0.000 0.284 17 G C 0.172 175.057 174.900 -0.024 0.000 1.362 17 G CA 0.819 45.933 45.100 0.022 0.000 1.065 17 G HN 0.831 nan 8.290 nan 0.000 0.561 18 T N -0.701 113.829 114.554 -0.040 0.000 2.815 18 T HA 0.279 4.678 4.350 0.082 0.000 0.289 18 T C -0.564 174.083 174.700 -0.088 0.000 1.000 18 T CA -0.304 61.761 62.100 -0.058 0.000 0.958 18 T CB 1.166 70.003 68.868 -0.052 0.000 0.944 18 T HN 0.524 nan 8.240 nan 0.000 0.442 19 c N 6.039 124.576 118.600 -0.105 0.000 2.383 19 c HA 0.560 5.179 4.570 0.082 0.000 0.350 19 c C 0.775 174.740 174.090 -0.209 0.000 1.173 19 c CA -0.492 55.746 56.329 -0.152 0.000 1.645 19 c CB -2.443 39.987 42.510 -0.134 0.000 2.221 19 c HN 0.730 nan 8.230 nan 0.000 0.528 20 V N 4.124 123.842 119.914 -0.326 0.000 3.096 20 V HA 1.007 5.176 4.120 0.082 0.000 0.319 20 V C -0.257 175.517 176.094 -0.534 0.000 1.103 20 V CA -0.396 61.624 62.300 -0.466 0.000 1.016 20 V CB 2.107 33.513 31.823 -0.695 0.000 1.090 20 V HN 0.736 nan 8.190 nan 0.000 0.449 21 S N 0.997 116.396 115.700 -0.501 0.000 2.548 21 S HA 0.444 4.963 4.470 0.082 0.000 0.278 21 S C -0.835 173.644 174.600 -0.202 0.000 1.150 21 S CA -0.769 57.252 58.200 -0.297 0.000 0.907 21 S CB 1.026 64.133 63.200 -0.154 0.000 1.108 21 S HN 0.974 nan 8.310 nan 0.000 0.459 22 N N 0.369 119.054 118.700 -0.025 0.000 2.447 22 N HA 0.520 5.309 4.740 0.082 0.000 0.271 22 N C 0.255 175.814 175.510 0.082 0.000 1.226 22 N CA -0.518 52.629 53.050 0.162 0.000 0.980 22 N CB 0.866 39.642 38.487 0.482 0.000 1.206 22 N HN 0.653 nan 8.380 nan 0.000 0.558 23 K N 0.231 120.591 120.400 -0.068 0.000 2.603 23 K HA 0.130 4.499 4.320 0.082 0.000 0.202 23 K C -0.450 175.950 176.600 -0.333 0.000 1.279 23 K CA -0.035 56.129 56.287 -0.205 0.000 1.056 23 K CB 0.472 32.764 32.500 -0.348 0.000 1.062 23 K HN 0.495 nan 8.250 nan 0.000 0.606 24 Y N -0.556 119.673 120.300 -0.118 0.000 2.461 24 Y HA 0.195 4.793 4.550 0.080 0.000 0.277 24 Y C 0.021 175.266 175.900 -1.092 0.000 1.182 24 Y CA 0.040 57.720 58.100 -0.700 0.000 1.276 24 Y CB 0.274 38.133 38.460 -1.002 0.000 1.087 24 Y HN 0.018 nan 8.280 nan 0.000 0.519 25 F N -2.121 117.910 119.950 0.136 0.000 2.875 25 F HA 0.255 4.833 4.527 0.085 0.000 0.334 25 F C 1.219 177.056 175.800 0.062 0.000 1.228 25 F CA -0.393 57.666 58.000 0.099 0.000 1.094 25 F CB -0.133 38.925 39.000 0.098 0.000 1.239 25 F HN -0.050 nan 8.300 nan 0.000 0.509 26 S N -0.142 115.672 115.700 0.190 0.000 1.620 26 S HA -0.265 4.254 4.470 0.082 0.000 0.239 26 S C -0.002 174.684 174.600 0.144 0.000 0.823 26 S CA 1.227 59.504 58.200 0.127 0.000 1.359 26 S CB -1.404 61.865 63.200 0.114 0.000 1.678 26 S HN 0.465 nan 8.310 nan 0.000 0.521 27 N N 0.435 119.253 118.700 0.198 0.000 3.261 27 N HA 0.354 5.143 4.740 0.082 0.000 0.227 27 N C -1.617 173.959 175.510 0.109 0.000 1.338 27 N CA 0.120 53.283 53.050 0.187 0.000 0.833 27 N CB 1.072 39.666 38.487 0.179 0.000 1.606 27 N HN 0.419 nan 8.380 nan 0.000 0.649 28 I N 3.762 124.400 120.570 0.114 0.000 2.944 28 I HA 0.057 4.276 4.170 0.082 0.000 0.334 28 I C 0.834 177.000 176.117 0.082 0.000 1.420 28 I CA -0.210 61.063 61.300 -0.045 0.000 0.856 28 I CB -0.506 37.354 38.000 -0.233 0.000 2.091 28 I HN 0.487 nan 8.210 nan 0.000 0.571 29 H N 0.664 119.788 119.070 0.090 0.000 2.309 29 H HA 0.454 5.058 4.556 0.080 0.000 0.341 29 H C -0.873 174.558 175.328 0.171 0.000 1.677 29 H CA -0.325 55.660 56.048 -0.105 0.000 1.440 29 H CB 0.806 30.459 29.762 -0.181 0.000 1.693 29 H HN 0.303 nan 8.280 nan 0.000 0.608 30 W N -2.875 118.512 121.300 0.146 0.000 4.198 30 W HA 0.310 5.016 4.660 0.076 0.000 0.255 30 W C -1.777 174.792 176.519 0.083 0.000 1.304 30 W CA -1.437 55.951 57.345 0.070 0.000 1.276 30 W CB -0.272 29.183 29.460 -0.008 0.000 1.190 30 W HN 0.714 nan 8.180 nan 0.000 0.554 31 c N 4.728 123.480 118.600 0.252 0.000 2.409 31 c HA 0.012 4.631 4.570 0.082 0.000 0.398 31 c C 1.000 175.233 174.090 0.239 0.000 1.507 31 c CA 0.700 57.126 56.329 0.162 0.000 1.460 31 c CB -1.272 41.358 42.510 0.201 0.000 2.472 31 c HN 0.533 nan 8.230 nan 0.000 0.614 32 N N 4.689 123.451 118.700 0.103 0.000 3.083 32 N HA 0.281 5.070 4.740 0.082 0.000 0.260 32 N C -0.469 175.078 175.510 0.061 0.000 1.163 32 N CA -0.387 52.762 53.050 0.165 0.000 1.060 32 N CB -0.186 38.343 38.487 0.070 0.000 1.345 32 N HN 0.730 nan 8.380 nan 0.000 0.515 33 c N 1.404 120.043 118.600 0.065 0.000 2.529 33 c HA 0.711 5.330 4.570 0.082 0.000 0.329 33 c C -2.110 171.908 174.090 -0.120 0.000 1.194 33 c CA -2.049 54.238 56.329 -0.069 0.000 1.779 33 c CB 0.829 43.384 42.510 0.074 0.000 2.322 33 c HN 0.429 nan 8.230 nan 0.000 0.500 34 P HA 0.062 nan 4.420 nan 0.000 0.267 34 P C 0.722 178.031 177.300 0.015 0.000 1.195 34 P CA 0.204 63.153 63.100 -0.251 0.000 0.773 34 P CB 0.556 31.935 31.700 -0.534 0.000 0.837 35 K N 2.386 122.820 120.400 0.057 0.000 2.211 35 K HA -0.123 4.246 4.320 0.082 0.000 0.203 35 K C 1.362 178.059 176.600 0.162 0.000 1.050 35 K CA 1.184 57.534 56.287 0.105 0.000 0.945 35 K CB -0.111 32.437 32.500 0.081 0.000 0.732 35 K HN 0.579 nan 8.250 nan 0.000 0.451 36 K N 0.194 120.716 120.400 0.203 0.000 2.525 36 K HA 0.060 4.429 4.320 0.082 0.000 0.192 36 K C 0.298 177.110 176.600 0.353 0.000 1.029 36 K CA 0.186 56.613 56.287 0.234 0.000 1.029 36 K CB -0.002 32.629 32.500 0.218 0.000 0.814 36 K HN -0.136 nan 8.250 nan 0.000 0.503 37 F N 1.498 121.474 119.950 0.044 0.000 2.321 37 F HA 0.601 5.156 4.527 0.046 0.000 0.318 37 F C 1.130 176.958 175.800 0.047 0.000 1.129 37 F CA -0.057 57.969 58.000 0.045 0.000 1.074 37 F CB 1.343 40.374 39.000 0.053 0.000 1.432 37 F HN 0.218 nan 8.300 nan 0.000 0.502 38 G N -1.553 107.343 108.800 0.160 0.000 2.328 38 G HA2 0.517 4.526 3.960 0.082 0.000 0.295 38 G HA3 0.517 4.526 3.960 0.082 0.000 0.295 38 G C -0.868 174.060 174.900 0.048 0.000 1.413 38 G CA 0.106 45.266 45.100 0.100 0.000 0.817 38 G HN 1.364 nan 8.290 nan 0.000 0.546 39 G N -0.369 108.453 108.800 0.037 0.000 2.798 39 G HA2 0.394 4.403 3.960 0.082 0.000 0.658 39 G HA3 0.394 4.403 3.960 0.082 0.000 0.658 39 G C 0.483 175.389 174.900 0.010 0.000 1.148 39 G CA 1.015 46.122 45.100 0.012 0.000 1.200 39 G HN 2.132 nan 8.290 nan 0.000 0.519 40 Q N 0.637 120.417 119.800 -0.034 0.000 2.411 40 Q HA -0.391 3.998 4.340 0.082 0.000 0.405 40 Q C 0.864 176.778 176.000 -0.143 0.000 1.468 40 Q CA 2.934 58.652 55.803 -0.142 0.000 0.922 40 Q CB -1.037 27.591 28.738 -0.184 0.000 1.563 40 Q HN 1.046 nan 8.270 nan 0.000 0.945 41 H N -0.791 118.315 119.070 0.061 0.000 2.579 41 H HA 0.350 4.953 4.556 0.080 0.000 0.289 41 H C -0.532 174.860 175.328 0.107 0.000 1.270 41 H CA -0.225 55.869 56.048 0.076 0.000 1.060 41 H CB -0.191 29.607 29.762 0.059 0.000 1.554 41 H HN 0.469 nan 8.280 nan 0.000 0.515 42 c N 1.827 120.555 118.600 0.213 0.000 3.630 42 c HA -0.150 4.469 4.570 0.082 0.000 0.297 42 c C 1.376 175.608 174.090 0.237 0.000 1.219 42 c CA 1.084 57.568 56.329 0.258 0.000 2.284 42 c CB -2.116 40.594 42.510 0.333 0.000 1.430 42 c HN 0.866 nan 8.230 nan 0.000 0.573 43 E N 0.115 120.377 120.200 0.104 0.000 2.585 43 E HA 0.593 4.992 4.350 0.082 0.000 0.206 43 E C 0.109 176.651 176.600 -0.096 0.000 1.007 43 E CA -0.264 56.159 56.400 0.038 0.000 1.028 43 E CB 0.473 30.200 29.700 0.046 0.000 1.087 43 E HN 0.808 nan 8.360 nan 0.000 0.455 44 I N 0.151 120.588 120.570 -0.221 0.000 2.827 44 I HA 0.224 4.443 4.170 0.082 0.000 0.298 44 I C -0.782 174.929 176.117 -0.678 0.000 1.235 44 I CA -1.017 60.086 61.300 -0.327 0.000 1.021 44 I CB 2.252 40.155 38.000 -0.162 0.000 1.259 44 I HN -0.055 nan 8.210 nan 0.000 0.427 45 D N 4.699 124.724 120.400 -0.625 0.000 2.943 45 D HA 0.192 4.881 4.640 0.082 0.000 0.249 45 D C 0.365 176.530 176.300 -0.225 0.000 1.231 45 D CA -0.062 53.543 54.000 -0.658 0.000 0.979 45 D CB 0.408 40.960 40.800 -0.413 0.000 1.053 45 D HN 0.450 nan 8.370 nan 0.000 0.504 46 K N -0.340 119.973 120.400 -0.146 0.000 2.863 46 K HA 0.137 4.506 4.320 0.082 0.000 0.315 46 K C 0.800 177.410 176.600 0.017 0.000 1.051 46 K CA -0.065 56.197 56.287 -0.041 0.000 1.028 46 K CB 0.202 32.696 32.500 -0.009 0.000 1.129 46 K HN 0.138 nan 8.250 nan 0.000 0.459 47 S N -0.767 114.951 115.700 0.029 0.000 2.653 47 S HA 0.083 4.602 4.470 0.082 0.000 0.155 47 S C -0.943 173.675 174.600 0.030 0.000 0.868 47 S CA -0.846 57.380 58.200 0.044 0.000 0.958 47 S CB 0.097 63.310 63.200 0.023 0.000 1.694 47 S HN 0.313 nan 8.310 nan 0.000 0.550 48 K N 2.667 123.097 120.400 0.050 0.000 2.349 48 K HA 0.455 4.824 4.320 0.082 0.000 0.288 48 K C -0.492 176.151 176.600 0.071 0.000 1.058 48 K CA 0.640 56.955 56.287 0.047 0.000 0.953 48 K CB 0.446 33.003 32.500 0.094 0.000 0.997 48 K HN 0.799 nan 8.250 nan 0.000 0.477 49 T N 0.638 115.211 114.554 0.031 0.000 4.012 49 T HA 0.024 4.423 4.350 0.082 0.000 0.167 49 T C 0.237 174.931 174.700 -0.010 0.000 0.566 49 T CA -0.716 61.431 62.100 0.077 0.000 1.112 49 T CB -1.114 67.803 68.868 0.081 0.000 1.206 49 T HN 0.505 nan 8.240 nan 0.000 0.544 50 c N 2.589 121.061 118.600 -0.213 0.000 2.673 50 c HA 0.392 5.011 4.570 0.082 0.000 0.274 50 c C -0.342 173.659 174.090 -0.148 0.000 1.276 50 c CA -0.065 56.083 56.329 -0.302 0.000 1.701 50 c CB -1.597 40.611 42.510 -0.505 0.000 1.836 50 c HN 0.851 nan 8.230 nan 0.000 0.596 51 Y N -1.993 118.391 120.300 0.139 0.000 2.326 51 Y HA 0.320 4.911 4.550 0.069 0.000 0.320 51 Y C 0.244 176.210 175.900 0.111 0.000 1.183 51 Y CA -2.099 56.104 58.100 0.171 0.000 1.472 51 Y CB -1.420 37.158 38.460 0.196 0.000 1.213 51 Y HN 0.050 nan 8.280 nan 0.000 0.449 52 E N 1.708 122.089 120.200 0.303 0.000 2.273 52 E HA -0.043 4.356 4.350 0.082 0.000 0.198 52 E C 1.411 178.084 176.600 0.121 0.000 1.002 52 E CA 1.700 58.209 56.400 0.182 0.000 0.828 52 E CB 0.337 30.113 29.700 0.126 0.000 0.747 52 E HN 0.850 nan 8.360 nan 0.000 0.491 53 G N 0.342 109.223 108.800 0.134 0.000 2.940 53 G HA2 0.056 4.065 3.960 0.082 0.000 0.164 53 G HA3 0.056 4.065 3.960 0.082 0.000 0.164 53 G C 0.376 175.231 174.900 -0.074 0.000 1.326 53 G CA -0.136 44.997 45.100 0.054 0.000 1.020 53 G HN 0.180 nan 8.290 nan 0.000 0.586 54 N N -0.875 117.769 118.700 -0.093 0.000 2.171 54 N HA 0.212 5.001 4.740 0.082 0.000 0.212 54 N C 1.103 176.535 175.510 -0.129 0.000 1.184 54 N CA 0.837 53.778 53.050 -0.181 0.000 0.888 54 N CB 1.881 40.273 38.487 -0.158 0.000 1.038 54 N HN 1.184 nan 8.380 nan 0.000 0.517 55 G N 0.438 109.203 108.800 -0.058 0.000 2.198 55 G HA2 -0.233 3.776 3.960 0.082 0.000 0.156 55 G HA3 -0.233 3.776 3.960 0.082 0.000 0.156 55 G C 0.494 175.314 174.900 -0.134 0.000 1.012 55 G CA 0.121 45.185 45.100 -0.060 0.000 0.692 55 G HN 0.374 nan 8.290 nan 0.000 0.492 56 H N 0.372 119.215 119.070 -0.378 0.000 2.253 56 H HA 0.053 4.657 4.556 0.080 0.000 0.296 56 H C 2.061 176.974 175.328 -0.692 0.000 1.074 56 H CA 2.371 57.991 56.048 -0.713 0.000 1.263 56 H CB -0.193 28.829 29.762 -1.234 0.000 1.363 56 H HN 0.479 nan 8.280 nan 0.000 0.489 57 F N -1.945 118.091 119.950 0.144 0.000 2.387 57 F HA 0.158 4.732 4.527 0.079 0.000 0.278 57 F C 0.268 176.185 175.800 0.196 0.000 1.010 57 F CA 0.303 58.339 58.000 0.060 0.000 1.236 57 F CB -0.912 38.059 39.000 -0.048 0.000 1.137 57 F HN 0.048 nan 8.300 nan 0.000 0.604 58 Y N 2.609 123.047 120.300 0.229 0.000 2.531 58 Y HA -0.242 4.352 4.550 0.073 0.000 0.024 58 Y C 0.062 176.038 175.900 0.126 0.000 1.726 58 Y CA -0.420 57.767 58.100 0.146 0.000 1.401 58 Y CB 0.151 38.675 38.460 0.107 0.000 2.048 58 Y HN 0.437 nan 8.280 nan 0.000 0.258 59 R N 4.258 124.350 120.500 -0.680 0.000 2.593 59 R HA 0.572 4.961 4.340 0.082 0.000 0.258 59 R C 0.117 176.036 176.300 -0.634 0.000 1.410 59 R CA -0.078 55.766 56.100 -0.427 0.000 1.537 59 R CB 0.567 30.761 30.300 -0.177 0.000 1.362 59 R HN 0.857 nan 8.270 nan 0.000 0.734 60 G N 0.983 109.130 108.800 -1.087 0.000 3.175 60 G HA2 0.232 4.241 3.960 0.082 0.000 0.153 60 G HA3 0.232 4.241 3.960 0.082 0.000 0.153 60 G C -0.028 174.667 174.900 -0.342 0.000 1.216 60 G CA -0.460 44.289 45.100 -0.585 0.000 0.943 60 G HN 0.155 nan 8.290 nan 0.000 0.611 61 K N -0.909 119.398 120.400 -0.154 0.000 2.464 61 K HA 0.452 4.821 4.320 0.082 0.000 0.206 61 K C 1.002 177.541 176.600 -0.100 0.000 1.186 61 K CA 0.203 56.390 56.287 -0.167 0.000 0.990 61 K CB 0.664 33.130 32.500 -0.058 0.000 1.003 61 K HN 0.499 nan 8.250 nan 0.000 0.562 62 A N 1.447 124.287 122.820 0.034 0.000 2.558 62 A HA -0.030 4.339 4.320 0.082 0.000 0.262 62 A C 0.567 178.158 177.584 0.012 0.000 1.049 62 A CA 0.858 52.903 52.037 0.013 0.000 0.804 62 A CB -0.149 18.831 19.000 -0.033 0.000 0.957 62 A HN 0.388 nan 8.150 nan 0.000 0.520 63 S N 0.871 116.616 115.700 0.075 0.000 2.687 63 S HA 0.139 4.658 4.470 0.082 0.000 0.247 63 S C 0.813 175.457 174.600 0.074 0.000 1.050 63 S CA 0.326 58.637 58.200 0.185 0.000 1.063 63 S CB -0.290 63.062 63.200 0.253 0.000 1.039 63 S HN 1.062 nan 8.310 nan 0.000 0.580 64 T N 1.652 116.227 114.554 0.036 0.000 2.849 64 T HA 0.465 4.864 4.350 0.082 0.000 0.276 64 T C -0.024 174.681 174.700 0.008 0.000 0.971 64 T CA -0.565 61.544 62.100 0.014 0.000 0.949 64 T CB 0.771 69.646 68.868 0.012 0.000 1.093 64 T HN 0.280 nan 8.240 nan 0.000 0.545 65 D N -0.100 120.306 120.400 0.009 0.000 2.406 65 D HA 0.095 4.784 4.640 0.082 0.000 0.288 65 D C 0.821 177.133 176.300 0.020 0.000 1.186 65 D CA -0.206 53.805 54.000 0.018 0.000 1.098 65 D CB -0.308 40.507 40.800 0.023 0.000 1.160 65 D HN 0.646 nan 8.370 nan 0.000 0.561 66 T N -2.451 112.119 114.554 0.027 0.000 3.324 66 T HA 0.251 4.650 4.350 0.082 0.000 0.250 66 T C 1.269 175.981 174.700 0.020 0.000 1.059 66 T CA 0.109 62.225 62.100 0.027 0.000 0.951 66 T CB -0.235 68.651 68.868 0.030 0.000 1.030 66 T HN 0.228 nan 8.240 nan 0.000 0.576 67 M N -0.327 119.283 119.600 0.016 0.000 2.504 67 M HA 0.458 4.987 4.480 0.082 0.000 0.222 67 M C 1.867 178.173 176.300 0.011 0.000 1.566 67 M CA 0.928 56.235 55.300 0.013 0.000 1.099 67 M CB 1.134 33.740 32.600 0.010 0.000 1.428 67 M HN 0.423 nan 8.290 nan 0.000 0.556 68 G N 0.038 108.843 108.800 0.009 0.000 3.302 68 G HA2 -0.051 3.958 3.960 0.082 0.000 0.216 68 G HA3 -0.051 3.958 3.960 0.082 0.000 0.216 68 G C -0.108 174.795 174.900 0.005 0.000 1.008 68 G CA -0.714 44.390 45.100 0.007 0.000 0.852 68 G HN 0.232 nan 8.290 nan 0.000 0.485 69 R N 1.471 121.973 120.500 0.003 0.000 2.758 69 R HA 0.262 4.651 4.340 0.082 0.000 0.263 69 R C -1.370 174.928 176.300 -0.004 0.000 1.010 69 R CA -0.143 55.955 56.100 -0.002 0.000 1.114 69 R CB 0.592 30.889 30.300 -0.005 0.000 0.985 69 R HN 0.130 nan 8.270 nan 0.000 0.439 70 P HA -0.082 nan 4.420 nan 0.000 0.242 70 P C -0.141 177.138 177.300 -0.035 0.000 1.197 70 P CA 0.188 63.282 63.100 -0.010 0.000 0.765 70 P CB -0.159 31.534 31.700 -0.012 0.000 0.936 71 c N -1.504 117.072 118.600 -0.040 0.000 0.168 71 c HA -0.218 4.401 4.570 0.082 0.000 0.017 71 c C -0.088 173.933 174.090 -0.115 0.000 0.171 71 c CA -0.759 55.528 56.329 -0.070 0.000 0.499 71 c CB -1.417 41.041 42.510 -0.086 0.000 3.212 71 c HN 0.217 nan 8.230 nan 0.000 1.118 72 L N 5.065 126.200 121.223 -0.147 0.000 2.334 72 L HA 0.521 4.910 4.340 0.082 0.000 0.277 72 L C -1.547 175.126 176.870 -0.328 0.000 1.075 72 L CA -1.240 53.497 54.840 -0.172 0.000 0.804 72 L CB 0.930 42.918 42.059 -0.119 0.000 1.174 72 L HN 0.626 nan 8.230 nan 0.000 0.438 73 P HA -0.005 nan 4.420 nan 0.000 0.274 73 P C -0.393 176.738 177.300 -0.282 0.000 1.246 73 P CA -0.318 62.589 63.100 -0.323 0.000 0.795 73 P CB 0.416 32.037 31.700 -0.131 0.000 1.006 74 W N 0.295 121.659 121.300 0.107 0.000 3.077 74 W HA 0.117 4.824 4.660 0.079 0.000 0.245 74 W C 1.447 178.030 176.519 0.107 0.000 1.316 74 W CA 0.224 57.681 57.345 0.186 0.000 1.537 74 W CB -1.116 28.481 29.460 0.228 0.000 1.131 74 W HN 0.388 nan 8.180 nan 0.000 0.695 75 N N -0.596 118.204 118.700 0.166 0.000 2.203 75 N HA 0.051 4.840 4.740 0.082 0.000 0.207 75 N C -0.138 175.371 175.510 -0.001 0.000 1.130 75 N CA 0.079 53.165 53.050 0.059 0.000 0.861 75 N CB 0.236 38.746 38.487 0.039 0.000 1.005 75 N HN -0.270 nan 8.380 nan 0.000 0.507 76 S N 0.460 116.152 115.700 -0.013 0.000 2.416 76 S HA 0.356 4.875 4.470 0.082 0.000 0.287 76 S C 1.288 175.847 174.600 -0.068 0.000 1.139 76 S CA -0.173 57.999 58.200 -0.046 0.000 1.058 76 S CB 0.933 64.094 63.200 -0.064 0.000 0.967 76 S HN 0.454 nan 8.310 nan 0.000 0.495 77 A N 4.249 127.030 122.820 -0.066 0.000 2.038 77 A HA -0.238 4.131 4.320 0.082 0.000 0.224 77 A C 2.173 179.686 177.584 -0.118 0.000 1.190 77 A CA 2.735 54.722 52.037 -0.085 0.000 0.668 77 A CB -1.471 17.496 19.000 -0.055 0.000 0.820 77 A HN 0.759 nan 8.150 nan 0.000 0.474 78 T N -0.921 113.572 114.554 -0.103 0.000 2.643 78 T HA -0.165 4.234 4.350 0.082 0.000 0.264 78 T C 1.850 176.437 174.700 -0.188 0.000 1.045 78 T CA 1.575 63.602 62.100 -0.121 0.000 1.155 78 T CB -1.012 67.801 68.868 -0.093 0.000 0.863 78 T HN 0.494 nan 8.240 nan 0.000 0.420 79 V N 1.691 121.494 119.914 -0.184 0.000 2.490 79 V HA -0.058 4.111 4.120 0.082 0.000 0.250 79 V C 2.257 178.174 176.094 -0.296 0.000 1.061 79 V CA 1.347 63.491 62.300 -0.261 0.000 1.064 79 V CB -0.827 30.965 31.823 -0.052 0.000 0.670 79 V HN 0.514 nan 8.190 nan 0.000 0.461 80 L N -0.391 120.620 121.223 -0.354 0.000 2.127 80 L HA -0.213 4.176 4.340 0.082 0.000 0.211 80 L C 2.754 179.194 176.870 -0.717 0.000 1.089 80 L CA 2.051 56.371 54.840 -0.866 0.000 0.757 80 L CB -0.636 41.187 42.059 -0.394 0.000 0.899 80 L HN 0.434 nan 8.230 nan 0.000 0.434 81 Q N -0.677 118.914 119.800 -0.349 0.000 2.187 81 Q HA -0.100 4.289 4.340 0.082 0.000 0.199 81 Q C 1.434 177.337 176.000 -0.162 0.000 0.957 81 Q CA 0.684 56.368 55.803 -0.199 0.000 0.857 81 Q CB 0.317 28.971 28.738 -0.140 0.000 0.929 81 Q HN 0.530 nan 8.270 nan 0.000 0.453 82 Q N -0.564 119.081 119.800 -0.257 0.000 2.608 82 Q HA -0.023 4.366 4.340 0.082 0.000 0.400 82 Q C 1.558 177.593 176.000 0.059 0.000 1.147 82 Q CA 1.105 56.741 55.803 -0.278 0.000 0.948 82 Q CB -0.317 27.776 28.738 -1.073 0.000 3.498 82 Q HN 0.183 nan 8.270 nan 0.000 0.481 83 T N -1.662 113.045 114.554 0.256 0.000 3.499 83 T HA 0.086 4.485 4.350 0.082 0.000 0.227 83 T C 0.171 175.225 174.700 0.589 0.000 0.946 83 T CA -0.023 62.352 62.100 0.459 0.000 1.368 83 T CB -0.525 68.627 68.868 0.473 0.000 1.227 83 T HN 0.258 nan 8.240 nan 0.000 0.398 84 Y N 5.124 125.839 120.300 0.693 0.000 2.573 84 Y HA 0.223 4.822 4.550 0.083 0.000 0.346 84 Y C 1.185 177.581 175.900 0.827 0.000 1.198 84 Y CA -0.824 57.618 58.100 0.569 0.000 1.627 84 Y CB -0.776 38.032 38.460 0.581 0.000 1.457 84 Y HN 0.468 nan 8.280 nan 0.000 0.483 85 H N -0.226 119.176 119.070 0.555 0.000 4.103 85 H HA 0.766 5.371 4.556 0.081 0.000 0.392 85 H C -0.513 175.014 175.328 0.332 0.000 1.559 85 H CA -0.892 55.527 56.048 0.617 0.000 1.154 85 H CB 1.024 31.004 29.762 0.363 0.000 1.139 85 H HN 0.176 nan 8.280 nan 0.000 0.766 86 A N 0.454 123.576 122.820 0.505 0.000 3.282 86 A HA 0.268 4.637 4.320 0.082 0.000 0.287 86 A C -0.594 177.114 177.584 0.207 0.000 1.366 86 A CA -0.176 51.986 52.037 0.207 0.000 1.069 86 A CB -1.449 17.635 19.000 0.139 0.000 1.109 86 A HN 0.776 nan 8.150 nan 0.000 0.638 87 H N -1.033 117.997 119.070 -0.066 0.000 5.726 87 H HA 0.045 4.651 4.556 0.082 0.000 0.782 87 H C 0.843 176.091 175.328 -0.134 0.000 1.820 87 H CA 0.140 56.256 56.048 0.112 0.000 1.400 87 H CB 0.215 30.282 29.762 0.508 0.000 4.242 87 H HN 0.611 nan 8.280 nan 0.000 0.668 88 R N -0.624 119.706 120.500 -0.282 0.000 2.411 88 R HA 0.297 4.686 4.340 0.082 0.000 0.176 88 R C 0.320 176.530 176.300 -0.150 0.000 1.072 88 R CA 1.023 56.972 56.100 -0.253 0.000 1.132 88 R CB 0.756 30.779 30.300 -0.461 0.000 1.203 88 R HN 0.113 nan 8.270 nan 0.000 0.537 89 S N -1.082 114.509 115.700 -0.182 0.000 3.505 89 S HA -0.002 4.517 4.470 0.082 0.000 0.095 89 S C -0.829 173.693 174.600 -0.130 0.000 0.745 89 S CA 0.308 58.438 58.200 -0.116 0.000 1.451 89 S CB -0.228 62.921 63.200 -0.085 0.000 0.818 89 S HN 0.510 nan 8.310 nan 0.000 0.657 90 D N 1.393 121.661 120.400 -0.220 0.000 2.503 90 D HA 0.506 5.195 4.640 0.082 0.000 0.218 90 D C 1.272 177.448 176.300 -0.207 0.000 1.183 90 D CA 0.636 54.529 54.000 -0.178 0.000 0.827 90 D CB 0.309 41.007 40.800 -0.170 0.000 1.034 90 D HN 0.380 nan 8.370 nan 0.000 0.510 91 A N 1.246 123.912 122.820 -0.255 0.000 2.067 91 A HA -0.073 4.296 4.320 0.082 0.000 0.219 91 A C 1.959 179.458 177.584 -0.141 0.000 1.158 91 A CA 0.638 52.540 52.037 -0.226 0.000 0.661 91 A CB -0.492 18.375 19.000 -0.222 0.000 0.801 91 A HN 0.284 nan 8.150 nan 0.000 0.452 92 L N -2.453 118.712 121.223 -0.097 0.000 2.465 92 L HA -0.032 4.357 4.340 0.082 0.000 0.224 92 L C 1.793 178.634 176.870 -0.047 0.000 1.145 92 L CA 1.248 56.051 54.840 -0.062 0.000 0.834 92 L CB -1.504 40.532 42.059 -0.039 0.000 0.944 92 L HN 0.355 nan 8.230 nan 0.000 0.451 93 Q N 0.131 119.911 119.800 -0.033 0.000 2.302 93 Q HA 0.073 4.462 4.340 0.082 0.000 0.202 93 Q C 1.679 177.693 176.000 0.024 0.000 0.936 93 Q CA 0.686 56.498 55.803 0.015 0.000 0.886 93 Q CB 0.546 29.320 28.738 0.061 0.000 0.986 93 Q HN 0.479 nan 8.270 nan 0.000 0.487 94 L N -1.025 120.183 121.223 -0.025 0.000 2.693 94 L HA 0.262 4.651 4.340 0.082 0.000 0.235 94 L C 0.711 177.469 176.870 -0.187 0.000 1.127 94 L CA 0.492 55.292 54.840 -0.068 0.000 0.914 94 L CB -0.535 41.455 42.059 -0.114 0.000 1.193 94 L HN 0.140 nan 8.230 nan 0.000 0.502 95 G N 1.495 110.191 108.800 -0.172 0.000 2.363 95 G HA2 -0.269 3.740 3.960 0.082 0.000 0.286 95 G HA3 -0.269 3.740 3.960 0.082 0.000 0.286 95 G C 0.723 175.415 174.900 -0.347 0.000 0.975 95 G CA 0.462 45.440 45.100 -0.205 0.000 1.309 95 G HN 0.351 nan 8.290 nan 0.000 0.491 96 L N 0.736 121.740 121.223 -0.366 0.000 2.298 96 L HA 0.313 4.702 4.340 0.082 0.000 0.209 96 L C 2.366 179.227 176.870 -0.014 0.000 1.084 96 L CA 0.912 55.377 54.840 -0.625 0.000 0.816 96 L CB -0.323 41.224 42.059 -0.853 0.000 0.967 96 L HN 0.567 nan 8.230 nan 0.000 0.460 97 G N 0.070 108.888 108.800 0.030 0.000 2.562 97 G HA2 0.026 4.035 3.960 0.082 0.000 0.233 97 G HA3 0.026 4.035 3.960 0.082 0.000 0.233 97 G C 0.119 175.114 174.900 0.158 0.000 1.266 97 G CA -0.187 44.985 45.100 0.120 0.000 0.852 97 G HN 0.285 nan 8.290 nan 0.000 0.581 98 K N 0.732 121.224 120.400 0.153 0.000 4.418 98 K HA -0.249 4.120 4.320 0.082 0.000 0.285 98 K C 0.046 176.771 176.600 0.209 0.000 0.874 98 K CA 1.369 57.733 56.287 0.129 0.000 0.844 98 K CB -1.306 31.240 32.500 0.076 0.000 1.691 98 K HN 1.245 nan 8.250 nan 0.000 0.433 99 H N -0.865 118.264 119.070 0.098 0.000 2.884 99 H HA 0.057 4.661 4.556 0.080 0.000 0.251 99 H C -1.035 174.356 175.328 0.105 0.000 1.419 99 H CA -0.026 56.022 56.048 0.000 0.000 1.201 99 H CB 0.438 30.178 29.762 -0.035 0.000 1.795 99 H HN 0.349 nan 8.280 nan 0.000 0.438 100 N N -0.291 117.548 118.700 -1.435 0.000 3.158 100 N HA 0.028 4.817 4.740 0.082 0.000 0.190 100 N C 0.280 175.457 175.510 -0.554 0.000 1.508 100 N CA 0.478 53.057 53.050 -0.785 0.000 1.199 100 N CB 0.765 38.991 38.487 -0.436 0.000 1.004 100 N HN 0.478 nan 8.380 nan 0.000 0.660 101 Y N 1.359 121.499 120.300 -0.267 0.000 2.353 101 Y HA -0.313 4.290 4.550 0.087 0.000 0.357 101 Y C 0.849 176.837 175.900 0.146 0.000 0.979 101 Y CA -0.362 57.777 58.100 0.065 0.000 1.930 101 Y CB -1.886 36.826 38.460 0.421 0.000 0.989 101 Y HN 0.816 nan 8.280 nan 0.000 0.724 102 c N -0.134 118.700 118.600 0.390 0.000 2.686 102 c HA 0.908 5.527 4.570 0.082 0.000 0.318 102 c C -0.386 173.730 174.090 0.044 0.000 1.160 102 c CA -1.198 55.246 56.329 0.192 0.000 1.396 102 c CB 1.833 44.313 42.510 -0.050 0.000 1.924 102 c HN 0.676 nan 8.230 nan 0.000 0.471 103 R N 0.974 121.337 120.500 -0.227 0.000 2.832 103 R HA 0.605 4.994 4.340 0.082 0.000 0.271 103 R C -0.565 174.963 176.300 -1.287 0.000 0.996 103 R CA -0.593 55.158 56.100 -0.581 0.000 0.977 103 R CB 1.155 31.070 30.300 -0.642 0.000 1.168 103 R HN 0.882 nan 8.270 nan 0.000 0.482 104 N N 1.043 119.249 118.700 -0.823 0.000 2.646 104 N HA 0.249 5.038 4.740 0.082 0.000 0.296 104 N C -2.053 173.228 175.510 -0.382 0.000 1.886 104 N CA -0.904 51.743 53.050 -0.673 0.000 0.855 104 N CB 0.895 39.121 38.487 -0.436 0.000 1.336 104 N HN 0.347 nan 8.380 nan 0.000 0.496 105 P HA 0.001 nan 4.420 nan 0.000 0.237 105 P C 0.119 177.289 177.300 -0.216 0.000 1.178 105 P CA 0.782 63.743 63.100 -0.232 0.000 0.766 105 P CB 0.589 32.320 31.700 0.052 0.000 0.876 106 D N 1.289 121.589 120.400 -0.167 0.000 2.350 106 D HA 0.072 4.761 4.640 0.082 0.000 0.272 106 D C -0.174 176.081 176.300 -0.075 0.000 1.204 106 D CA -0.198 53.718 54.000 -0.140 0.000 1.124 106 D CB -0.090 40.593 40.800 -0.195 0.000 1.189 106 D HN -0.016 nan 8.370 nan 0.000 0.556 107 N N 0.225 118.888 118.700 -0.061 0.000 2.707 107 N HA 0.443 5.232 4.740 0.082 0.000 0.235 107 N C -0.612 174.881 175.510 -0.029 0.000 1.028 107 N CA -0.561 52.457 53.050 -0.054 0.000 0.906 107 N CB 1.442 39.894 38.487 -0.059 0.000 1.131 107 N HN 0.105 nan 8.380 nan 0.000 0.509 108 R N 0.731 121.237 120.500 0.011 0.000 2.716 108 R HA 0.389 4.778 4.340 0.082 0.000 0.271 108 R C 0.153 176.458 176.300 0.008 0.000 1.028 108 R CA -0.732 55.397 56.100 0.047 0.000 0.883 108 R CB 1.847 32.280 30.300 0.223 0.000 1.250 108 R HN 0.411 nan 8.270 nan 0.000 0.465 109 R N 0.752 121.251 120.500 -0.002 0.000 2.048 109 R HA 0.162 4.551 4.340 0.082 0.000 0.221 109 R C 0.416 176.681 176.300 -0.058 0.000 1.174 109 R CA 0.782 56.853 56.100 -0.049 0.000 0.971 109 R CB 0.054 30.321 30.300 -0.055 0.000 0.863 109 R HN 0.242 nan 8.270 nan 0.000 0.439 110 R N 1.735 122.229 120.500 -0.011 0.000 2.528 110 R HA 0.222 4.611 4.340 0.082 0.000 0.271 110 R C -2.382 173.920 176.300 0.004 0.000 1.056 110 R CA -1.963 54.133 56.100 -0.007 0.000 1.117 110 R CB 0.316 30.641 30.300 0.042 0.000 1.085 110 R HN 0.058 nan 8.270 nan 0.000 0.530 111 P HA 0.000 nan 4.420 nan 0.000 0.276 111 P C -0.828 176.384 177.300 -0.148 0.000 1.243 111 P CA 0.043 63.001 63.100 -0.237 0.000 0.768 111 P CB 0.387 31.940 31.700 -0.245 0.000 0.856 112 W N 3.177 124.461 121.300 -0.027 0.000 2.671 112 W HA 0.633 5.342 4.660 0.082 0.000 0.360 112 W C -0.805 175.732 176.519 0.031 0.000 1.128 112 W CA -1.056 56.270 57.345 -0.031 0.000 1.184 112 W CB 0.749 30.161 29.460 -0.081 0.000 1.415 112 W HN 0.479 nan 8.180 nan 0.000 0.604 113 c N -0.372 118.440 118.600 0.354 0.000 2.880 113 c HA 0.476 5.095 4.570 0.082 0.000 0.320 113 c C -0.803 173.314 174.090 0.045 0.000 1.176 113 c CA -1.054 55.362 56.329 0.145 0.000 1.390 113 c CB 0.294 42.795 42.510 -0.015 0.000 1.846 113 c HN 0.621 nan 8.230 nan 0.000 0.478 114 Y N 2.368 122.627 120.300 -0.069 0.000 2.643 114 Y HA 0.353 4.954 4.550 0.084 0.000 0.353 114 Y C 0.928 176.754 175.900 -0.124 0.000 1.257 114 Y CA 0.695 58.766 58.100 -0.048 0.000 1.779 114 Y CB -0.085 38.331 38.460 -0.072 0.000 1.495 114 Y HN 0.735 nan 8.280 nan 0.000 0.466 115 V N 4.502 124.473 119.914 0.096 0.000 2.427 115 V HA 0.272 4.441 4.120 0.082 0.000 0.286 115 V C 0.079 176.196 176.094 0.038 0.000 1.034 115 V CA -0.915 61.401 62.300 0.026 0.000 0.893 115 V CB 1.331 33.163 31.823 0.016 0.000 0.982 115 V HN 0.592 nan 8.190 nan 0.000 0.452 116 Q N 3.782 123.587 119.800 0.008 0.000 2.262 116 Q HA 0.103 4.492 4.340 0.082 0.000 0.298 116 Q C -0.215 175.791 176.000 0.009 0.000 1.083 116 Q CA 0.263 56.068 55.803 0.003 0.000 0.962 116 Q CB 1.216 29.945 28.738 -0.013 0.000 1.104 116 Q HN 0.771 nan 8.270 nan 0.000 0.376 117 V N 3.785 123.707 119.914 0.013 0.000 2.776 117 V HA 0.237 4.406 4.120 0.082 0.000 0.332 117 V C 0.967 177.063 176.094 0.003 0.000 1.201 117 V CA 0.714 63.021 62.300 0.011 0.000 1.401 117 V CB -0.115 31.718 31.823 0.017 0.000 1.552 117 V HN 1.123 nan 8.190 nan 0.000 0.605 118 G N 2.110 110.910 108.800 -0.001 0.000 3.400 118 G HA2 -0.201 3.808 3.960 0.082 0.000 0.209 118 G HA3 -0.201 3.808 3.960 0.082 0.000 0.209 118 G C 0.478 175.374 174.900 -0.008 0.000 1.411 118 G CA 0.303 45.401 45.100 -0.004 0.000 0.917 118 G HN 0.797 nan 8.290 nan 0.000 0.570 119 L N -0.637 120.581 121.223 -0.008 0.000 3.689 119 L HA 0.601 4.990 4.340 0.082 0.000 0.344 119 L C -0.300 176.559 176.870 -0.017 0.000 1.221 119 L CA 1.236 56.068 54.840 -0.013 0.000 1.171 119 L CB -0.625 41.427 42.059 -0.012 0.000 1.540 119 L HN 0.883 nan 8.230 nan 0.000 0.631 120 K N -0.095 120.298 120.400 -0.011 0.000 2.652 120 K HA 0.710 5.079 4.320 0.082 0.000 0.249 120 K C -3.032 173.572 176.600 0.007 0.000 0.986 120 K CA -1.530 54.749 56.287 -0.013 0.000 0.867 120 K CB 1.351 33.847 32.500 -0.006 0.000 1.201 120 K HN -0.255 nan 8.250 nan 0.000 0.450 121 P HA -0.086 nan 4.420 nan 0.000 0.252 121 P C -0.714 176.699 177.300 0.188 0.000 1.183 121 P CA 0.177 63.309 63.100 0.053 0.000 0.973 121 P CB 0.251 31.930 31.700 -0.035 0.000 0.990 122 L N 4.099 125.417 121.223 0.158 0.000 2.334 122 L HA 0.295 4.684 4.340 0.082 0.000 0.277 122 L C 0.496 177.456 176.870 0.151 0.000 1.075 122 L CA -1.155 53.778 54.840 0.155 0.000 0.804 122 L CB 1.584 43.679 42.059 0.060 0.000 1.174 122 L HN 0.106 nan 8.230 nan 0.000 0.438 123 V N 2.170 122.107 119.914 0.038 0.000 2.446 123 V HA 0.233 4.402 4.120 0.082 0.000 0.276 123 V C -0.342 175.764 176.094 0.021 0.000 1.030 123 V CA -0.303 61.952 62.300 -0.075 0.000 1.033 123 V CB 0.864 32.325 31.823 -0.603 0.000 0.993 123 V HN 0.828 nan 8.190 nan 0.000 0.477 124 Q N 3.493 123.369 119.800 0.127 0.000 2.331 124 Q HA 0.385 4.774 4.340 0.082 0.000 0.267 124 Q C -0.338 175.763 176.000 0.169 0.000 1.006 124 Q CA -0.332 55.535 55.803 0.106 0.000 0.818 124 Q CB 1.958 30.734 28.738 0.064 0.000 1.276 124 Q HN 0.859 nan 8.270 nan 0.000 0.450 125 E N 1.737 122.033 120.200 0.160 0.000 2.351 125 E HA -0.069 4.330 4.350 0.082 0.000 0.241 125 E C -0.141 176.504 176.600 0.076 0.000 1.243 125 E CA -0.198 56.291 56.400 0.148 0.000 0.963 125 E CB -0.531 29.233 29.700 0.106 0.000 1.042 125 E HN 0.629 nan 8.360 nan 0.000 0.468 126 c N 3.714 122.344 118.600 0.050 0.000 2.292 126 c HA -0.096 4.523 4.570 0.082 0.000 0.414 126 c C 1.095 175.181 174.090 -0.007 0.000 1.467 126 c CA -0.844 55.486 56.329 0.002 0.000 1.409 126 c CB -1.157 41.325 42.510 -0.047 0.000 2.539 126 c HN 0.621 nan 8.230 nan 0.000 0.626 127 M N 4.030 123.642 119.600 0.020 0.000 2.487 127 M HA -0.043 4.486 4.480 0.082 0.000 0.398 127 M C 0.784 177.093 176.300 0.015 0.000 1.685 127 M CA 0.760 56.083 55.300 0.038 0.000 0.988 127 M CB 0.499 33.125 32.600 0.043 0.000 2.129 127 M HN 0.880 nan 8.290 nan 0.000 0.485 128 V N 6.046 125.974 119.914 0.023 0.000 2.940 128 V HA 0.139 4.308 4.120 0.082 0.000 0.366 128 V C 0.411 176.448 176.094 -0.095 0.000 1.353 128 V CA -0.218 62.047 62.300 -0.059 0.000 1.232 128 V CB -0.327 31.423 31.823 -0.122 0.000 1.278 128 V HN 0.759 nan 8.190 nan 0.000 0.546 129 H N 0.653 119.662 119.070 -0.103 0.000 2.508 129 H HA 0.340 4.935 4.556 0.065 0.000 0.358 129 H C -0.135 175.138 175.328 -0.092 0.000 1.212 129 H CA 0.643 56.625 56.048 -0.111 0.000 1.356 129 H CB 1.232 30.983 29.762 -0.018 0.000 1.525 129 H HN 0.624 nan 8.280 nan 0.000 0.578 130 D N 0.286 120.173 120.400 -0.856 0.000 10.532 130 D HA -0.187 4.502 4.640 0.082 0.000 0.323 130 D C -1.292 174.852 176.300 -0.259 0.000 3.008 130 D CA 1.206 54.900 54.000 -0.511 0.000 2.668 130 D CB -0.229 40.383 40.800 -0.314 0.000 1.147 130 D HN 0.688 nan 8.370 nan 0.000 0.894 131 c N 3.154 121.636 118.600 -0.195 0.000 2.945 131 c HA 0.726 5.345 4.570 0.082 0.000 0.216 131 c C 0.218 174.253 174.090 -0.091 0.000 1.319 131 c CA -0.329 55.926 56.329 -0.123 0.000 1.036 131 c CB -0.463 41.974 42.510 -0.122 0.000 1.871 131 c HN 0.822 nan 8.230 nan 0.000 0.660 132 A N 0.928 123.699 122.820 -0.081 0.000 3.266 132 A HA 0.621 4.990 4.320 0.082 0.000 0.310 132 A C 0.317 177.873 177.584 -0.046 0.000 1.066 132 A CA 0.168 52.169 52.037 -0.059 0.000 0.839 132 A CB 0.025 18.989 19.000 -0.060 0.000 1.192 132 A HN 0.634 nan 8.150 nan 0.000 0.496 133 D N 0.701 121.078 120.400 -0.039 0.000 2.870 133 D HA -0.201 4.488 4.640 0.082 0.000 0.228 133 D C 1.048 177.331 176.300 -0.029 0.000 1.147 133 D CA 2.025 56.008 54.000 -0.029 0.000 0.757 133 D CB -0.930 39.856 40.800 -0.024 0.000 1.091 133 D HN 1.954 nan 8.370 nan 0.000 0.429 134 G N 0.349 109.127 108.800 -0.037 0.000 2.283 134 G HA2 -0.326 3.683 3.960 0.082 0.000 0.280 134 G HA3 -0.326 3.683 3.960 0.082 0.000 0.280 134 G C 0.207 175.088 174.900 -0.031 0.000 1.029 134 G CA 1.785 46.866 45.100 -0.033 0.000 0.840 134 G HN 0.734 nan 8.290 nan 0.000 0.505 135 K N 0.000 120.377 120.400 -0.038 0.000 2.780 135 K HA 0.000 4.369 4.320 0.082 0.000 0.191 135 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 135 K CB 0.000 32.486 32.500 -0.022 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543