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 1nqi_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.736 174.700 0.061 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 E N 2.805 123.047 120.200 0.069 0.000 1.996 2 E HA 0.317 4.663 4.350 -0.006 0.000 0.280 2 E C 0.034 176.700 176.600 0.110 0.000 1.092 2 E CA -0.301 56.160 56.400 0.102 0.000 0.862 2 E CB 0.693 30.452 29.700 0.099 0.000 1.066 2 E HN 0.393 nan 8.360 nan 0.000 0.396 3 L N 2.204 123.497 121.223 0.117 0.000 2.466 3 L HA 0.172 4.509 4.340 -0.006 0.000 0.257 3 L C 1.203 178.105 176.870 0.053 0.000 1.189 3 L CA -0.306 54.563 54.840 0.048 0.000 0.813 3 L CB 0.458 42.501 42.059 -0.026 0.000 1.118 3 L HN 0.499 nan 8.230 nan 0.000 0.471 4 T N -2.501 112.036 114.554 -0.029 0.000 2.902 4 T HA 0.157 4.503 4.350 -0.006 0.000 0.280 4 T C 0.823 175.367 174.700 -0.259 0.000 0.992 4 T CA -0.790 61.296 62.100 -0.023 0.000 1.015 4 T CB 1.515 70.379 68.868 -0.008 0.000 1.044 4 T HN 0.674 nan 8.240 nan 0.000 0.520 5 K N -0.215 120.072 120.400 -0.189 0.000 2.103 5 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 5 K C 2.032 178.521 176.600 -0.184 0.000 1.048 5 K CA 1.522 57.627 56.287 -0.304 0.000 0.930 5 K CB -0.578 31.988 32.500 0.109 0.000 0.716 5 K HN 0.729 nan 8.250 nan 0.000 0.444 6 c N 0.974 119.525 118.600 -0.082 0.000 2.446 6 c HA -0.007 4.559 4.570 -0.006 0.000 0.277 6 c C 2.406 176.478 174.090 -0.031 0.000 1.275 6 c CA 0.728 57.036 56.329 -0.034 0.000 1.727 6 c CB -0.547 41.953 42.510 -0.017 0.000 2.010 6 c HN 0.531 nan 8.230 nan 0.000 0.486 7 K N 0.467 120.831 120.400 -0.060 0.000 2.044 7 K HA -0.165 4.151 4.320 -0.006 0.000 0.210 7 K C 1.863 178.427 176.600 -0.060 0.000 1.049 7 K CA 1.538 57.808 56.287 -0.028 0.000 0.927 7 K CB -0.363 32.108 32.500 -0.049 0.000 0.713 7 K HN 0.334 nan 8.250 nan 0.000 0.443 8 V N 1.011 120.811 119.914 -0.190 0.000 2.261 8 V HA -0.267 3.850 4.120 -0.006 0.000 0.246 8 V C 2.129 178.135 176.094 -0.147 0.000 1.047 8 V CA 2.071 64.233 62.300 -0.231 0.000 1.015 8 V CB -0.464 31.084 31.823 -0.459 0.000 0.642 8 V HN 0.295 nan 8.190 nan 0.000 0.446 9 S N -0.547 115.095 115.700 -0.097 0.000 2.359 9 S HA -0.308 4.158 4.470 -0.006 0.000 0.224 9 S C 1.974 176.571 174.600 -0.005 0.000 1.035 9 S CA 2.123 60.310 58.200 -0.021 0.000 1.018 9 S CB -0.555 62.664 63.200 0.031 0.000 0.876 9 S HN 0.836 nan 8.310 nan 0.000 0.448 10 H N 1.863 120.900 119.070 -0.054 0.000 2.357 10 H HA 0.136 4.688 4.556 -0.006 0.000 0.301 10 H C 2.006 177.305 175.328 -0.049 0.000 1.082 10 H CA 1.531 57.553 56.048 -0.042 0.000 1.342 10 H CB -0.604 29.135 29.762 -0.039 0.000 1.389 10 H HN 0.301 nan 8.280 nan 0.000 0.511 11 A N 0.887 123.516 122.820 -0.317 0.000 1.968 11 A HA 0.025 4.342 4.320 -0.006 0.000 0.217 11 A C 2.176 179.612 177.584 -0.247 0.000 1.169 11 A CA 1.208 53.045 52.037 -0.334 0.000 0.638 11 A CB -0.734 18.170 19.000 -0.161 0.000 0.812 11 A HN 0.651 nan 8.150 nan 0.000 0.446 12 I N -4.684 115.769 120.570 -0.196 0.000 3.810 12 I HA 0.147 4.313 4.170 -0.006 0.000 0.322 12 I C 1.216 177.228 176.117 -0.175 0.000 1.288 12 I CA -0.119 61.071 61.300 -0.184 0.000 1.143 12 I CB 0.029 37.899 38.000 -0.217 0.000 1.012 12 I HN -0.175 nan 8.210 nan 0.000 0.423 13 K N 1.790 122.092 120.400 -0.164 0.000 2.107 13 K HA -0.290 4.027 4.320 -0.006 0.000 0.211 13 K C 1.382 177.931 176.600 -0.084 0.000 1.049 13 K CA 2.225 58.452 56.287 -0.100 0.000 0.927 13 K CB -0.654 31.789 32.500 -0.095 0.000 0.714 13 K HN 0.529 nan 8.250 nan 0.000 0.452 14 D N 0.096 120.426 120.400 -0.117 0.000 2.378 14 D HA -0.045 4.591 4.640 -0.006 0.000 0.222 14 D C 1.510 177.740 176.300 -0.117 0.000 0.980 14 D CA 0.215 54.155 54.000 -0.101 0.000 0.907 14 D CB 0.058 40.788 40.800 -0.118 0.000 0.899 14 D HN 0.186 nan 8.370 nan 0.000 0.527 15 I N -0.348 120.125 120.570 -0.162 0.000 3.728 15 I HA -0.020 4.146 4.170 -0.006 0.000 0.307 15 I C 0.098 176.225 176.117 0.016 0.000 1.276 15 I CA -0.124 61.064 61.300 -0.187 0.000 1.285 15 I CB 0.205 37.938 38.000 -0.446 0.000 1.038 15 I HN -0.120 nan 8.210 nan 0.000 0.445 16 D N 1.250 121.674 120.400 0.040 0.000 2.451 16 D HA 0.101 4.738 4.640 -0.006 0.000 0.254 16 D C 1.128 177.516 176.300 0.147 0.000 1.204 16 D CA 1.462 55.536 54.000 0.123 0.000 0.896 16 D CB 0.475 41.323 40.800 0.079 0.000 1.136 16 D HN 0.513 nan 8.370 nan 0.000 0.499 17 G N 3.478 112.387 108.800 0.182 0.000 2.234 17 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.235 17 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.235 17 G C 0.350 175.347 174.900 0.161 0.000 0.997 17 G CA 0.164 45.347 45.100 0.139 0.000 0.623 17 G HN 0.584 nan 8.290 nan 0.000 0.514 18 Y N 1.401 121.748 120.300 0.078 0.000 2.712 18 Y HA 0.323 4.869 4.550 -0.006 0.000 0.333 18 Y C 1.461 177.402 175.900 0.070 0.000 1.225 18 Y CA 1.645 59.783 58.100 0.064 0.000 1.499 18 Y CB 0.625 39.121 38.460 0.061 0.000 1.288 18 Y HN 0.466 nan 8.280 nan 0.000 0.575 19 Q N 3.743 123.430 119.800 -0.187 0.000 2.439 19 Q HA -0.244 4.093 4.340 -0.006 0.000 0.247 19 Q C 0.836 176.820 176.000 -0.027 0.000 0.899 19 Q CA 1.752 57.496 55.803 -0.099 0.000 1.201 19 Q CB -1.599 27.159 28.738 0.033 0.000 1.608 19 Q HN 1.492 nan 8.270 nan 0.000 0.563 20 G N -1.398 107.402 108.800 -0.001 0.000 2.153 20 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.252 20 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.252 20 G C -0.034 174.874 174.900 0.013 0.000 0.994 20 G CA 0.125 45.232 45.100 0.012 0.000 0.698 20 G HN 0.418 nan 8.290 nan 0.000 0.521 21 I N 1.920 122.503 120.570 0.022 0.000 2.321 21 I HA 0.442 4.608 4.170 -0.006 0.000 0.291 21 I C 1.133 177.293 176.117 0.071 0.000 0.998 21 I CA -0.713 60.546 61.300 -0.069 0.000 1.227 21 I CB 0.937 38.745 38.000 -0.321 0.000 1.368 21 I HN 0.371 nan 8.210 nan 0.000 0.466 22 S N 6.118 121.851 115.700 0.055 0.000 2.632 22 S HA 0.419 4.886 4.470 -0.006 0.000 0.267 22 S C 1.194 175.911 174.600 0.195 0.000 1.276 22 S CA -0.674 57.601 58.200 0.125 0.000 0.998 22 S CB 1.411 64.668 63.200 0.094 0.000 0.953 22 S HN 0.561 nan 8.310 nan 0.000 0.547 23 L N 0.724 122.067 121.223 0.200 0.000 2.079 23 L HA -0.113 4.224 4.340 -0.006 0.000 0.210 23 L C 2.320 179.305 176.870 0.192 0.000 1.081 23 L CA 1.139 56.108 54.840 0.214 0.000 0.752 23 L CB -0.648 41.494 42.059 0.138 0.000 0.896 23 L HN 0.727 nan 8.230 nan 0.000 0.433 24 L N -0.670 120.649 121.223 0.160 0.000 2.017 24 L HA -0.226 4.110 4.340 -0.006 0.000 0.208 24 L C 2.472 179.399 176.870 0.094 0.000 1.073 24 L CA 1.410 56.360 54.840 0.183 0.000 0.745 24 L CB -0.561 41.609 42.059 0.186 0.000 0.894 24 L HN 0.292 nan 8.230 nan 0.000 0.432 25 E N -0.695 119.531 120.200 0.043 0.000 2.110 25 E HA -0.244 4.102 4.350 -0.006 0.000 0.193 25 E C 2.079 178.582 176.600 -0.162 0.000 0.988 25 E CA 1.537 57.900 56.400 -0.062 0.000 0.804 25 E CB -0.172 29.512 29.700 -0.027 0.000 0.745 25 E HN 0.491 nan 8.360 nan 0.000 0.458 26 W N 0.697 121.942 121.300 -0.091 0.000 2.381 26 W HA -0.103 4.554 4.660 -0.004 0.000 0.301 26 W C 2.582 179.007 176.519 -0.157 0.000 1.205 26 W CA 0.864 58.115 57.345 -0.158 0.000 1.285 26 W CB -0.077 29.301 29.460 -0.136 0.000 1.133 26 W HN 0.075 nan 8.180 nan 0.000 0.521 27 A N -0.843 122.070 122.820 0.155 0.000 1.933 27 A HA -0.275 4.041 4.320 -0.006 0.000 0.218 27 A C 1.882 179.398 177.584 -0.113 0.000 1.175 27 A CA 1.754 53.905 52.037 0.190 0.000 0.628 27 A CB -1.490 17.697 19.000 0.312 0.000 0.814 27 A HN 0.463 nan 8.150 nan 0.000 0.444 28 c N -1.267 116.891 118.600 -0.737 0.000 2.462 28 c HA -0.027 4.540 4.570 -0.006 0.000 0.278 28 c C 2.663 176.388 174.090 -0.608 0.000 1.253 28 c CA 1.253 56.553 56.329 -1.715 0.000 1.713 28 c CB -1.346 40.171 42.510 -1.655 0.000 2.049 28 c HN 0.404 nan 8.230 nan 0.000 0.477 29 V N 1.443 121.187 119.914 -0.284 0.000 2.255 29 V HA -0.234 3.882 4.120 -0.006 0.000 0.247 29 V C 2.504 178.596 176.094 -0.004 0.000 1.051 29 V CA 2.473 64.722 62.300 -0.084 0.000 1.018 29 V CB -0.690 31.010 31.823 -0.204 0.000 0.641 29 V HN 0.613 nan 8.190 nan 0.000 0.445 30 L N -1.316 119.921 121.223 0.023 0.000 2.083 30 L HA -0.193 4.144 4.340 -0.006 0.000 0.209 30 L C 2.390 179.186 176.870 -0.124 0.000 1.083 30 L CA 1.779 56.632 54.840 0.022 0.000 0.752 30 L CB -0.684 41.411 42.059 0.061 0.000 0.899 30 L HN 0.386 nan 8.230 nan 0.000 0.433 31 F N 0.851 120.557 119.950 -0.406 0.000 2.095 31 F HA -0.244 4.280 4.527 -0.006 0.000 0.298 31 F C 2.394 177.913 175.800 -0.468 0.000 1.104 31 F CA 1.870 59.341 58.000 -0.882 0.000 1.232 31 F CB -0.399 38.138 39.000 -0.771 0.000 0.987 31 F HN 0.098 nan 8.300 nan 0.000 0.475 32 H N -1.616 117.283 119.070 -0.285 0.000 2.547 32 H HA 0.002 4.554 4.556 -0.006 0.000 0.272 32 H C 1.958 177.181 175.328 -0.176 0.000 0.989 32 H CA 1.276 57.187 56.048 -0.229 0.000 1.214 32 H CB -0.005 29.748 29.762 -0.014 0.000 1.389 32 H HN 0.230 nan 8.280 nan 0.000 0.577 33 T N -1.211 113.333 114.554 -0.017 0.000 2.939 33 T HA -0.067 4.280 4.350 -0.006 0.000 0.254 33 T C 1.801 176.490 174.700 -0.019 0.000 1.041 33 T CA 1.367 63.507 62.100 0.067 0.000 1.142 33 T CB 0.083 69.099 68.868 0.247 0.000 0.874 33 T HN 0.421 nan 8.240 nan 0.000 0.452 34 S N -0.799 114.836 115.700 -0.109 0.000 2.817 34 S HA 0.453 4.920 4.470 -0.006 0.000 0.262 34 S C 1.492 175.963 174.600 -0.215 0.000 1.051 34 S CA 0.487 58.625 58.200 -0.104 0.000 1.185 34 S CB 0.416 63.613 63.200 -0.006 0.000 1.152 34 S HN 0.635 nan 8.310 nan 0.000 0.653 35 G N 1.286 109.788 108.800 -0.496 0.000 2.179 35 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.257 35 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.257 35 G C 0.333 175.075 174.900 -0.264 0.000 1.010 35 G CA 0.251 44.951 45.100 -0.667 0.000 0.736 35 G HN 0.874 nan 8.290 nan 0.000 0.513 36 Y N -2.200 118.048 120.300 -0.087 0.000 4.668 36 Y HA -0.176 4.371 4.550 -0.006 0.000 0.234 36 Y C 0.843 176.735 175.900 -0.013 0.000 1.056 36 Y CA 0.378 58.468 58.100 -0.018 0.000 2.025 36 Y CB -2.198 36.303 38.460 0.067 0.000 1.613 36 Y HN 0.557 nan 8.280 nan 0.000 0.653 37 D N 1.027 121.484 120.400 0.095 0.000 2.393 37 D HA 0.231 4.868 4.640 -0.006 0.000 0.232 37 D C 1.305 177.646 176.300 0.067 0.000 1.192 37 D CA 0.723 54.764 54.000 0.068 0.000 0.882 37 D CB 0.801 41.618 40.800 0.028 0.000 1.038 37 D HN 0.347 nan 8.370 nan 0.000 0.499 38 T N 0.864 115.461 114.554 0.072 0.000 2.977 38 T HA -0.183 4.163 4.350 -0.006 0.000 0.271 38 T C 1.124 175.874 174.700 0.084 0.000 1.105 38 T CA 1.096 63.242 62.100 0.076 0.000 1.116 38 T CB -0.044 68.862 68.868 0.063 0.000 0.878 38 T HN 0.457 nan 8.240 nan 0.000 0.509 39 Q N 0.476 120.318 119.800 0.070 0.000 2.198 39 Q HA 0.513 4.849 4.340 -0.006 0.000 0.209 39 Q C 0.580 176.613 176.000 0.056 0.000 0.848 39 Q CA -0.349 55.497 55.803 0.071 0.000 0.974 39 Q CB 0.618 29.389 28.738 0.056 0.000 1.115 39 Q HN 0.660 nan 8.270 nan 0.000 0.494 40 A N 1.099 123.947 122.820 0.047 0.000 2.540 40 A HA 0.261 4.578 4.320 -0.006 0.000 0.239 40 A C -0.068 177.502 177.584 -0.023 0.000 1.061 40 A CA 0.265 52.310 52.037 0.013 0.000 0.758 40 A CB 0.384 19.390 19.000 0.010 0.000 0.991 40 A HN 0.119 nan 8.150 nan 0.000 0.502 41 V N 4.091 123.958 119.914 -0.078 0.000 2.482 41 V HA 0.452 4.568 4.120 -0.006 0.000 0.295 41 V C -0.597 175.403 176.094 -0.157 0.000 1.026 41 V CA -0.381 61.797 62.300 -0.204 0.000 0.856 41 V CB 1.579 33.286 31.823 -0.193 0.000 1.001 41 V HN 0.699 nan 8.190 nan 0.000 0.424 42 V N 4.484 124.294 119.914 -0.174 0.000 2.638 42 V HA 0.512 4.628 4.120 -0.006 0.000 0.306 42 V C -0.302 175.734 176.094 -0.097 0.000 1.052 42 V CA -0.973 61.265 62.300 -0.103 0.000 0.885 42 V CB 2.384 34.170 31.823 -0.062 0.000 0.999 42 V HN 0.815 nan 8.190 nan 0.000 0.424 43 N N 3.143 121.805 118.700 -0.064 0.000 2.525 43 N HA 0.319 5.055 4.740 -0.006 0.000 0.271 43 N C -0.808 174.685 175.510 -0.028 0.000 1.194 43 N CA -0.104 52.922 53.050 -0.039 0.000 0.964 43 N CB 1.294 39.766 38.487 -0.024 0.000 1.126 43 N HN 0.755 nan 8.380 nan 0.000 0.452 44 D N 0.828 121.218 120.400 -0.017 0.000 2.478 44 D HA 0.056 4.693 4.640 -0.006 0.000 0.240 44 D C -0.574 175.718 176.300 -0.013 0.000 1.364 44 D CA -0.367 53.623 54.000 -0.017 0.000 0.987 44 D CB 0.298 41.087 40.800 -0.019 0.000 1.328 44 D HN 0.649 nan 8.370 nan 0.000 0.584 45 N N 3.210 121.901 118.700 -0.015 0.000 2.678 45 N HA -0.297 4.439 4.740 -0.006 0.000 0.268 45 N C 0.942 176.440 175.510 -0.020 0.000 1.010 45 N CA 1.167 54.207 53.050 -0.016 0.000 0.784 45 N CB -0.744 37.734 38.487 -0.015 0.000 0.905 45 N HN 0.846 nan 8.380 nan 0.000 0.552 46 G N -1.089 107.701 108.800 -0.017 0.000 2.212 46 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.266 46 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.266 46 G C 0.113 175.015 174.900 0.003 0.000 0.978 46 G CA 0.601 45.689 45.100 -0.021 0.000 0.632 46 G HN 0.581 nan 8.290 nan 0.000 0.537 47 S N -0.551 115.158 115.700 0.015 0.000 2.704 47 S HA 0.820 5.286 4.470 -0.006 0.000 0.305 47 S C -0.094 174.543 174.600 0.062 0.000 1.107 47 S CA 0.070 58.303 58.200 0.055 0.000 0.993 47 S CB 1.983 65.195 63.200 0.020 0.000 1.110 47 S HN 0.444 nan 8.310 nan 0.000 0.534 48 T N 2.107 116.722 114.554 0.102 0.000 2.848 48 T HA 0.415 4.761 4.350 -0.006 0.000 0.285 48 T C -1.082 173.622 174.700 0.007 0.000 0.995 48 T CA -0.696 61.399 62.100 -0.008 0.000 0.970 48 T CB 1.253 70.089 68.868 -0.053 0.000 0.976 48 T HN 0.506 nan 8.240 nan 0.000 0.441 49 E N 1.835 121.974 120.200 -0.101 0.000 2.179 49 E HA 0.440 4.786 4.350 -0.006 0.000 0.275 49 E C -1.275 175.265 176.600 -0.099 0.000 0.945 49 E CA -0.758 55.671 56.400 0.048 0.000 0.792 49 E CB 1.644 31.390 29.700 0.077 0.000 1.125 49 E HN 0.532 nan 8.360 nan 0.000 0.397 50 Y N 0.754 121.129 120.300 0.125 0.000 2.393 50 Y HA 0.486 5.034 4.550 -0.003 0.000 0.341 50 Y C 0.948 176.932 175.900 0.140 0.000 0.988 50 Y CA 0.004 58.170 58.100 0.110 0.000 1.078 50 Y CB 2.003 40.513 38.460 0.085 0.000 1.203 50 Y HN 0.833 nan 8.280 nan 0.000 0.453 51 G N 1.451 110.403 108.800 0.253 0.000 2.645 51 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.246 51 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.246 51 G C 0.506 175.519 174.900 0.189 0.000 1.322 51 G CA 0.047 45.272 45.100 0.210 0.000 0.898 51 G HN 0.848 nan 8.290 nan 0.000 0.573 52 L N -0.853 120.470 121.223 0.167 0.000 2.013 52 L HA 0.080 4.417 4.340 -0.006 0.000 0.212 52 L C 2.487 179.380 176.870 0.039 0.000 1.073 52 L CA 3.043 57.917 54.840 0.057 0.000 0.753 52 L CB -0.690 41.345 42.059 -0.040 0.000 0.890 52 L HN 0.539 nan 8.230 nan 0.000 0.432 53 F N -0.667 119.405 119.950 0.204 0.000 2.797 53 F HA 0.131 4.655 4.527 -0.004 0.000 0.302 53 F C 0.892 176.994 175.800 0.503 0.000 1.130 53 F CA -0.121 58.113 58.000 0.389 0.000 1.387 53 F CB -0.104 39.093 39.000 0.327 0.000 1.107 53 F HN 0.085 nan 8.300 nan 0.000 0.577 54 Q N 1.035 121.113 119.800 0.464 0.000 2.443 54 Q HA -0.216 4.120 4.340 -0.006 0.000 0.337 54 Q C -0.327 175.915 176.000 0.403 0.000 1.401 54 Q CA 0.652 56.663 55.803 0.347 0.000 0.943 54 Q CB -1.911 26.972 28.738 0.242 0.000 1.177 54 Q HN 0.466 nan 8.270 nan 0.000 0.394 55 I N 0.449 121.248 120.570 0.381 0.000 2.416 55 I HA 0.080 4.247 4.170 -0.006 0.000 0.288 55 I C 1.076 177.426 176.117 0.388 0.000 1.051 55 I CA 0.082 61.552 61.300 0.283 0.000 1.375 55 I CB 1.257 39.348 38.000 0.152 0.000 1.407 55 I HN 0.115 nan 8.210 nan 0.000 0.516 56 S N 3.453 119.431 115.700 0.463 0.000 2.584 56 S HA 0.073 4.539 4.470 -0.006 0.000 0.273 56 S C 0.826 175.645 174.600 0.364 0.000 1.311 56 S CA -0.790 57.670 58.200 0.433 0.000 1.034 56 S CB 0.752 64.221 63.200 0.447 0.000 0.939 56 S HN 0.710 nan 8.310 nan 0.000 0.513 57 D N 3.271 123.841 120.400 0.282 0.000 2.355 57 D HA -0.053 4.583 4.640 -0.006 0.000 0.218 57 D C 1.607 177.933 176.300 0.044 0.000 1.004 57 D CA 0.301 54.394 54.000 0.154 0.000 0.880 57 D CB -0.170 40.728 40.800 0.163 0.000 0.911 57 D HN 0.558 nan 8.370 nan 0.000 0.528 58 R N -0.698 119.782 120.500 -0.034 0.000 2.083 58 R HA -0.108 4.229 4.340 -0.006 0.000 0.237 58 R C 0.698 176.627 176.300 -0.619 0.000 1.137 58 R CA 1.574 57.447 56.100 -0.378 0.000 0.951 58 R CB -0.086 29.886 30.300 -0.547 0.000 0.851 58 R HN 0.232 nan 8.270 nan 0.000 0.434 59 F N -3.837 116.010 119.950 -0.171 0.000 2.815 59 F HA 0.227 4.750 4.527 -0.007 0.000 0.328 59 F C 1.036 176.473 175.800 -0.605 0.000 0.982 59 F CA -0.743 56.953 58.000 -0.508 0.000 1.154 59 F CB -0.217 38.225 39.000 -0.929 0.000 0.980 59 F HN -0.031 nan 8.300 nan 0.000 0.603 60 W N 0.418 121.806 121.300 0.147 0.000 2.580 60 W HA 0.218 4.873 4.660 -0.009 0.000 0.287 60 W C 1.022 177.535 176.519 -0.011 0.000 1.175 60 W CA 0.448 57.817 57.345 0.041 0.000 1.409 60 W CB -0.503 28.939 29.460 -0.030 0.000 1.101 60 W HN -0.030 nan 8.180 nan 0.000 0.558 61 c N -0.056 118.646 118.600 0.170 0.000 2.595 61 c HA 0.714 5.280 4.570 -0.006 0.000 0.338 61 c C -0.181 173.875 174.090 -0.057 0.000 1.219 61 c CA -1.666 54.676 56.329 0.023 0.000 1.811 61 c CB 1.157 43.642 42.510 -0.043 0.000 2.313 61 c HN 0.185 nan 8.230 nan 0.000 0.499 62 K N 1.755 122.089 120.400 -0.110 0.000 2.234 62 K HA 0.469 4.785 4.320 -0.006 0.000 0.277 62 K C 0.202 176.658 176.600 -0.240 0.000 1.038 62 K CA 0.127 56.329 56.287 -0.142 0.000 0.888 62 K CB 0.831 33.267 32.500 -0.107 0.000 1.091 62 K HN 0.992 nan 8.250 nan 0.000 0.467 63 S N 2.245 117.755 115.700 -0.317 0.000 2.523 63 S HA 0.044 4.510 4.470 -0.006 0.000 0.275 63 S C 0.850 175.206 174.600 -0.407 0.000 1.281 63 S CA -0.570 57.376 58.200 -0.422 0.000 1.050 63 S CB 1.484 64.335 63.200 -0.581 0.000 0.937 63 S HN 0.661 nan 8.310 nan 0.000 0.492 64 S N 0.981 116.517 115.700 -0.274 0.000 2.607 64 S HA 0.020 4.486 4.470 -0.006 0.000 0.224 64 S C 1.160 175.666 174.600 -0.157 0.000 0.969 64 S CA 0.029 58.124 58.200 -0.175 0.000 0.927 64 S CB -0.284 62.852 63.200 -0.108 0.000 0.772 64 S HN 0.769 nan 8.310 nan 0.000 0.533 65 E N 0.818 120.853 120.200 -0.275 0.000 2.086 65 E HA 0.148 4.495 4.350 -0.006 0.000 0.190 65 E C -0.049 176.552 176.600 0.001 0.000 0.975 65 E CA 0.723 57.044 56.400 -0.130 0.000 0.813 65 E CB 0.260 29.902 29.700 -0.098 0.000 0.768 65 E HN 0.761 nan 8.360 nan 0.000 0.457 66 F N -2.548 117.408 119.950 0.011 0.000 2.686 66 F HA 0.411 4.936 4.527 -0.004 0.000 0.311 66 F C -2.294 173.503 175.800 -0.006 0.000 1.128 66 F CA -1.968 56.033 58.000 0.002 0.000 0.946 66 F CB 0.618 39.618 39.000 0.001 0.000 1.336 66 F HN -0.334 nan 8.300 nan 0.000 0.457 67 P HA -0.060 nan 4.420 nan 0.000 0.242 67 P C 0.132 177.490 177.300 0.097 0.000 1.197 67 P CA 1.101 64.258 63.100 0.096 0.000 0.765 67 P CB 0.169 31.913 31.700 0.072 0.000 0.936 68 E N -0.642 119.658 120.200 0.167 0.000 2.548 68 E HA 0.098 4.444 4.350 -0.006 0.000 0.206 68 E C 0.045 176.689 176.600 0.073 0.000 1.005 68 E CA -0.370 56.091 56.400 0.101 0.000 0.951 68 E CB 0.109 29.860 29.700 0.085 0.000 1.035 68 E HN -0.089 nan 8.360 nan 0.000 0.470 69 S N 0.642 116.378 115.700 0.060 0.000 2.584 69 S HA 0.014 4.480 4.470 -0.006 0.000 0.270 69 S C 0.890 175.495 174.600 0.009 0.000 1.346 69 S CA -0.179 58.034 58.200 0.022 0.000 1.018 69 S CB 1.195 64.391 63.200 -0.006 0.000 0.899 69 S HN 0.231 nan 8.310 nan 0.000 0.542 70 E N 2.127 122.334 120.200 0.012 0.000 2.204 70 E HA -0.104 4.242 4.350 -0.006 0.000 0.194 70 E C 0.751 177.333 176.600 -0.030 0.000 0.989 70 E CA 0.753 57.148 56.400 -0.009 0.000 0.824 70 E CB -0.341 29.342 29.700 -0.028 0.000 0.756 70 E HN 0.818 nan 8.360 nan 0.000 0.477 71 N N 0.134 118.815 118.700 -0.031 0.000 2.705 71 N HA -0.258 4.478 4.740 -0.006 0.000 0.255 71 N C 0.448 175.952 175.510 -0.011 0.000 1.008 71 N CA 0.067 53.106 53.050 -0.018 0.000 0.742 71 N CB -0.841 37.633 38.487 -0.023 0.000 0.906 71 N HN 0.217 nan 8.380 nan 0.000 0.541 72 I N -0.517 120.025 120.570 -0.047 0.000 2.185 72 I HA -0.386 3.781 4.170 -0.006 0.000 0.246 72 I C 2.267 178.434 176.117 0.083 0.000 1.088 72 I CA 1.577 62.863 61.300 -0.024 0.000 1.347 72 I CB -0.457 37.449 38.000 -0.157 0.000 1.041 72 I HN 0.543 nan 8.210 nan 0.000 0.415 73 c N 1.002 119.694 118.600 0.153 0.000 2.472 73 c HA 0.113 4.679 4.570 -0.006 0.000 0.278 73 c C 1.793 175.905 174.090 0.036 0.000 1.447 73 c CA 0.605 57.001 56.329 0.112 0.000 1.773 73 c CB -1.632 40.947 42.510 0.115 0.000 1.793 73 c HN 0.816 nan 8.230 nan 0.000 0.544 74 G N 0.807 109.619 108.800 0.020 0.000 2.295 74 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.287 74 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.287 74 G C -0.525 174.363 174.900 -0.019 0.000 1.055 74 G CA 0.579 45.676 45.100 -0.005 0.000 0.922 74 G HN 0.543 nan 8.290 nan 0.000 0.503 75 I N -0.534 120.021 120.570 -0.024 0.000 2.752 75 I HA 0.697 4.863 4.170 -0.006 0.000 0.295 75 I C 0.229 176.301 176.117 -0.075 0.000 1.219 75 I CA -0.614 60.659 61.300 -0.046 0.000 1.030 75 I CB 2.086 40.060 38.000 -0.044 0.000 1.259 75 I HN 0.261 nan 8.210 nan 0.000 0.423 76 S N 4.528 120.173 115.700 -0.091 0.000 2.549 76 S HA 0.111 4.577 4.470 -0.006 0.000 0.279 76 S C 1.253 175.733 174.600 -0.201 0.000 1.321 76 S CA -0.306 57.812 58.200 -0.137 0.000 1.054 76 S CB 0.453 63.584 63.200 -0.116 0.000 0.899 76 S HN 0.836 nan 8.310 nan 0.000 0.497 77 c N 3.427 121.822 118.600 -0.342 0.000 2.419 77 c HA -0.038 4.528 4.570 -0.006 0.000 0.281 77 c C 2.125 175.922 174.090 -0.489 0.000 1.336 77 c CA 0.249 56.211 56.329 -0.611 0.000 1.770 77 c CB -1.215 40.498 42.510 -1.328 0.000 1.929 77 c HN 0.832 nan 8.230 nan 0.000 0.509 78 D N 0.775 120.992 120.400 -0.305 0.000 2.263 78 D HA -0.091 4.545 4.640 -0.006 0.000 0.208 78 D C 2.013 178.275 176.300 -0.064 0.000 0.971 78 D CA 0.928 54.850 54.000 -0.130 0.000 0.867 78 D CB -0.346 40.405 40.800 -0.081 0.000 0.929 78 D HN 0.435 nan 8.370 nan 0.000 0.492 79 K N 0.386 120.738 120.400 -0.081 0.000 2.504 79 K HA 0.061 4.378 4.320 -0.006 0.000 0.195 79 K C 1.561 178.153 176.600 -0.013 0.000 1.036 79 K CA 0.090 56.353 56.287 -0.041 0.000 0.984 79 K CB 0.169 32.639 32.500 -0.050 0.000 0.788 79 K HN 0.294 nan 8.250 nan 0.000 0.488 80 L N 0.264 121.485 121.223 -0.003 0.000 2.667 80 L HA 0.174 4.510 4.340 -0.006 0.000 0.232 80 L C 1.145 178.088 176.870 0.122 0.000 1.138 80 L CA 0.037 54.917 54.840 0.068 0.000 0.921 80 L CB 0.095 42.210 42.059 0.093 0.000 1.180 80 L HN -0.063 nan 8.230 nan 0.000 0.487 81 L N 0.303 121.584 121.223 0.097 0.000 2.818 81 L HA 0.183 4.520 4.340 -0.006 0.000 0.243 81 L C -0.082 176.832 176.870 0.073 0.000 1.185 81 L CA -0.263 54.645 54.840 0.114 0.000 0.988 81 L CB -0.164 41.977 42.059 0.137 0.000 1.292 81 L HN 0.293 nan 8.230 nan 0.000 0.519 82 D N -3.306 117.127 120.400 0.056 0.000 2.650 82 D HA 0.179 4.815 4.640 -0.006 0.000 0.255 82 D C 0.104 176.428 176.300 0.040 0.000 1.135 82 D CA -0.602 53.422 54.000 0.040 0.000 1.099 82 D CB 0.602 41.417 40.800 0.024 0.000 1.273 82 D HN -0.274 nan 8.370 nan 0.000 0.628 83 D N -1.142 119.275 120.400 0.028 0.000 2.349 83 D HA 0.067 4.703 4.640 -0.006 0.000 0.214 83 D C -0.367 175.942 176.300 0.015 0.000 1.063 83 D CA 0.213 54.227 54.000 0.025 0.000 0.847 83 D CB 0.187 41.000 40.800 0.021 0.000 0.933 83 D HN 0.253 nan 8.370 nan 0.000 0.513 84 E N 1.126 121.333 120.200 0.012 0.000 2.001 84 E HA 0.075 4.422 4.350 -0.006 0.000 0.279 84 E C 0.646 177.246 176.600 0.001 0.000 1.045 84 E CA -0.314 56.085 56.400 -0.001 0.000 0.833 84 E CB 1.425 31.121 29.700 -0.006 0.000 1.077 84 E HN 0.015 nan 8.360 nan 0.000 0.397 85 L N 2.325 123.547 121.223 -0.003 0.000 2.558 85 L HA -0.021 4.315 4.340 -0.006 0.000 0.225 85 L C 1.349 178.200 176.870 -0.032 0.000 1.128 85 L CA 0.770 55.618 54.840 0.012 0.000 0.868 85 L CB -0.303 41.770 42.059 0.024 0.000 1.006 85 L HN 0.305 nan 8.230 nan 0.000 0.454 86 D N 0.414 120.779 120.400 -0.057 0.000 2.144 86 D HA -0.184 4.452 4.640 -0.006 0.000 0.199 86 D C 1.411 177.645 176.300 -0.109 0.000 0.984 86 D CA 1.479 55.425 54.000 -0.091 0.000 0.834 86 D CB 0.108 40.860 40.800 -0.079 0.000 0.955 86 D HN 0.473 nan 8.370 nan 0.000 0.465 87 D N 0.741 121.091 120.400 -0.083 0.000 2.224 87 D HA -0.132 4.504 4.640 -0.006 0.000 0.205 87 D C 1.226 177.448 176.300 -0.130 0.000 0.965 87 D CA 0.663 54.607 54.000 -0.094 0.000 0.852 87 D CB -0.591 40.170 40.800 -0.064 0.000 0.947 87 D HN 0.069 nan 8.370 nan 0.000 0.494 88 D N 0.651 120.983 120.400 -0.113 0.000 2.117 88 D HA -0.060 4.577 4.640 -0.006 0.000 0.197 88 D C 2.117 178.134 176.300 -0.472 0.000 0.987 88 D CA 0.729 54.628 54.000 -0.168 0.000 0.829 88 D CB -0.230 40.599 40.800 0.048 0.000 0.961 88 D HN 0.279 nan 8.370 nan 0.000 0.460 89 I N 0.868 121.185 120.570 -0.422 0.000 2.315 89 I HA -0.230 3.936 4.170 -0.006 0.000 0.248 89 I C 2.380 178.208 176.117 -0.482 0.000 1.117 89 I CA 0.875 61.832 61.300 -0.572 0.000 1.404 89 I CB -0.236 37.554 38.000 -0.350 0.000 1.071 89 I HN -0.030 nan 8.210 nan 0.000 0.419 90 A N -0.249 122.378 122.820 -0.322 0.000 1.902 90 A HA -0.292 4.024 4.320 -0.006 0.000 0.217 90 A C 2.529 179.961 177.584 -0.255 0.000 1.181 90 A CA 1.984 53.868 52.037 -0.255 0.000 0.623 90 A CB -1.323 17.579 19.000 -0.163 0.000 0.818 90 A HN 0.610 nan 8.150 nan 0.000 0.443 91 c N -0.827 117.619 118.600 -0.257 0.000 2.446 91 c HA 0.157 4.723 4.570 -0.006 0.000 0.277 91 c C 3.175 177.076 174.090 -0.315 0.000 1.275 91 c CA 1.062 57.262 56.329 -0.215 0.000 1.727 91 c CB -1.338 41.074 42.510 -0.163 0.000 2.010 91 c HN 0.685 nan 8.230 nan 0.000 0.486 92 A N 0.367 122.898 122.820 -0.481 0.000 1.917 92 A HA -0.228 4.089 4.320 -0.006 0.000 0.219 92 A C 2.222 179.648 177.584 -0.262 0.000 1.182 92 A CA 2.017 53.791 52.037 -0.438 0.000 0.633 92 A CB -0.632 17.707 19.000 -1.102 0.000 0.819 92 A HN 0.773 nan 8.150 nan 0.000 0.448 93 K N -0.421 119.742 120.400 -0.395 0.000 2.097 93 K HA -0.125 4.191 4.320 -0.006 0.000 0.206 93 K C 2.096 178.631 176.600 -0.109 0.000 1.049 93 K CA 1.569 57.596 56.287 -0.433 0.000 0.933 93 K CB -0.151 31.913 32.500 -0.728 0.000 0.717 93 K HN 0.444 nan 8.250 nan 0.000 0.442 94 K N 0.757 121.094 120.400 -0.105 0.000 2.057 94 K HA -0.065 4.251 4.320 -0.006 0.000 0.206 94 K C 2.084 178.675 176.600 -0.015 0.000 1.050 94 K CA 1.118 57.416 56.287 0.018 0.000 0.935 94 K CB -0.085 32.453 32.500 0.063 0.000 0.715 94 K HN 0.106 nan 8.250 nan 0.000 0.439 95 I N 1.256 121.646 120.570 -0.300 0.000 2.163 95 I HA -0.323 3.844 4.170 -0.006 0.000 0.243 95 I C 2.263 178.312 176.117 -0.113 0.000 1.085 95 I CA 1.342 62.249 61.300 -0.654 0.000 1.347 95 I CB -0.390 36.987 38.000 -1.039 0.000 1.044 95 I HN 0.170 nan 8.210 nan 0.000 0.408 96 L N 0.642 121.943 121.223 0.129 0.000 2.017 96 L HA -0.209 4.128 4.340 -0.006 0.000 0.208 96 L C 2.842 179.852 176.870 0.233 0.000 1.073 96 L CA 1.512 56.527 54.840 0.291 0.000 0.745 96 L CB -0.667 41.667 42.059 0.459 0.000 0.894 96 L HN 0.244 nan 8.230 nan 0.000 0.432 97 A N -0.406 122.573 122.820 0.265 0.000 2.015 97 A HA -0.102 4.214 4.320 -0.006 0.000 0.219 97 A C 2.107 179.769 177.584 0.130 0.000 1.163 97 A CA 1.375 53.520 52.037 0.180 0.000 0.646 97 A CB -0.404 18.722 19.000 0.210 0.000 0.806 97 A HN 0.420 nan 8.150 nan 0.000 0.448 98 I N -1.990 118.672 120.570 0.153 0.000 2.685 98 I HA 0.018 4.184 4.170 -0.006 0.000 0.251 98 I C 2.346 178.562 176.117 0.164 0.000 1.102 98 I CA 1.226 62.629 61.300 0.172 0.000 1.442 98 I CB -0.050 38.120 38.000 0.284 0.000 1.194 98 I HN 0.257 nan 8.210 nan 0.000 0.448 99 K N 0.716 121.224 120.400 0.179 0.000 2.214 99 K HA 0.267 4.583 4.320 -0.006 0.000 0.201 99 K C 0.750 177.429 176.600 0.132 0.000 1.049 99 K CA 0.938 57.325 56.287 0.167 0.000 0.978 99 K CB 0.559 33.191 32.500 0.221 0.000 0.842 99 K HN 0.363 nan 8.250 nan 0.000 0.474 100 G N 0.607 109.489 108.800 0.137 0.000 2.592 100 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.684 100 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.684 100 G C 0.169 175.206 174.900 0.228 0.000 1.291 100 G CA -0.266 44.925 45.100 0.152 0.000 0.891 100 G HN 0.153 nan 8.290 nan 0.000 0.544 101 I N 0.282 120.947 120.570 0.158 0.000 2.399 101 I HA -0.051 4.115 4.170 -0.006 0.000 0.254 101 I C 1.996 178.255 176.117 0.236 0.000 1.146 101 I CA 2.397 63.774 61.300 0.128 0.000 1.412 101 I CB -0.220 37.546 38.000 -0.390 0.000 1.076 101 I HN 0.489 nan 8.210 nan 0.000 0.432 102 D N -0.906 119.595 120.400 0.167 0.000 2.403 102 D HA -0.232 4.404 4.640 -0.006 0.000 0.227 102 D C 1.769 178.135 176.300 0.110 0.000 0.995 102 D CA 0.686 54.779 54.000 0.156 0.000 0.928 102 D CB -0.336 40.535 40.800 0.118 0.000 0.887 102 D HN 0.551 nan 8.370 nan 0.000 0.529 103 Y N 0.171 120.445 120.300 -0.043 0.000 2.224 103 Y HA -0.140 4.407 4.550 -0.004 0.000 0.289 103 Y C 0.564 176.241 175.900 -0.371 0.000 1.146 103 Y CA 0.868 58.774 58.100 -0.323 0.000 1.182 103 Y CB 0.022 37.994 38.460 -0.813 0.000 0.983 103 Y HN -0.065 nan 8.280 nan 0.000 0.524 104 W N 3.291 124.634 121.300 0.072 0.000 2.433 104 W HA 0.160 4.816 4.660 -0.008 0.000 0.331 104 W C 0.806 177.317 176.519 -0.014 0.000 1.110 104 W CA -0.580 56.775 57.345 0.017 0.000 1.450 104 W CB 0.599 30.119 29.460 0.099 0.000 1.348 104 W HN 0.201 nan 8.180 nan 0.000 0.415 105 K N 2.179 122.587 120.400 0.013 0.000 2.360 105 K HA -0.116 4.201 4.320 -0.006 0.000 0.201 105 K C 1.995 178.632 176.600 0.062 0.000 1.046 105 K CA 1.074 57.373 56.287 0.019 0.000 0.945 105 K CB 0.186 32.656 32.500 -0.051 0.000 0.750 105 K HN 0.378 nan 8.250 nan 0.000 0.464 106 A N 0.483 123.367 122.820 0.108 0.000 2.066 106 A HA -0.153 4.163 4.320 -0.006 0.000 0.218 106 A C 1.871 179.497 177.584 0.071 0.000 1.157 106 A CA 0.705 52.781 52.037 0.066 0.000 0.670 106 A CB -0.461 18.604 19.000 0.109 0.000 0.804 106 A HN 0.370 nan 8.150 nan 0.000 0.453 107 Y N 0.943 121.242 120.300 -0.001 0.000 2.070 107 Y HA -0.225 4.322 4.550 -0.005 0.000 0.280 107 Y C 2.285 178.153 175.900 -0.052 0.000 1.148 107 Y CA 2.268 60.334 58.100 -0.057 0.000 1.125 107 Y CB -0.144 38.279 38.460 -0.062 0.000 0.975 107 Y HN 0.113 nan 8.280 nan 0.000 0.492 108 K N -0.073 120.284 120.400 -0.072 0.000 1.991 108 K HA -0.140 4.176 4.320 -0.006 0.000 0.212 108 K C -0.187 176.310 176.600 -0.172 0.000 1.049 108 K CA 2.024 58.201 56.287 -0.183 0.000 0.932 108 K CB -1.942 30.538 32.500 -0.032 0.000 0.717 108 K HN 0.383 nan 8.250 nan 0.000 0.441 109 P HA -0.071 nan 4.420 nan 0.000 0.220 109 P C 1.080 178.308 177.300 -0.119 0.000 1.152 109 P CA 1.260 64.300 63.100 -0.101 0.000 0.812 109 P CB 0.161 31.814 31.700 -0.079 0.000 0.792 110 M N -1.875 117.635 119.600 -0.150 0.000 2.308 110 M HA 0.147 4.623 4.480 -0.006 0.000 0.269 110 M C 0.786 177.058 176.300 -0.046 0.000 1.040 110 M CA 0.263 55.478 55.300 -0.142 0.000 1.024 110 M CB -0.595 31.758 32.600 -0.412 0.000 1.465 110 M HN -0.034 nan 8.290 nan 0.000 0.517 111 c N -0.223 118.289 118.600 -0.147 0.000 2.969 111 c HA 0.320 4.887 4.570 -0.006 0.000 0.260 111 c C 1.861 175.785 174.090 -0.276 0.000 1.618 111 c CA -0.268 55.964 56.329 -0.163 0.000 1.774 111 c CB -0.847 41.557 42.510 -0.176 0.000 3.063 111 c HN 0.368 nan 8.230 nan 0.000 0.506 112 S N 1.530 117.088 115.700 -0.236 0.000 2.548 112 S HA 0.067 4.534 4.470 -0.006 0.000 0.215 112 S C 0.573 175.115 174.600 -0.096 0.000 0.976 112 S CA 0.289 58.350 58.200 -0.232 0.000 0.908 112 S CB 0.040 63.119 63.200 -0.201 0.000 0.781 112 S HN 0.930 nan 8.310 nan 0.000 0.519 113 E N -0.424 119.759 120.200 -0.028 0.000 2.447 113 E HA 0.472 4.818 4.350 -0.006 0.000 0.279 113 E C -1.351 175.299 176.600 0.083 0.000 1.053 113 E CA -1.174 55.237 56.400 0.019 0.000 0.840 113 E CB 0.432 30.137 29.700 0.009 0.000 1.409 113 E HN -0.151 nan 8.360 nan 0.000 0.461 114 K N 0.849 121.296 120.400 0.079 0.000 3.419 114 K HA -0.188 4.129 4.320 -0.006 0.000 0.272 114 K C 0.453 177.171 176.600 0.197 0.000 0.973 114 K CA 0.610 56.956 56.287 0.099 0.000 0.749 114 K CB -1.541 31.007 32.500 0.081 0.000 1.403 114 K HN 0.537 nan 8.250 nan 0.000 0.456 115 L N 0.112 121.453 121.223 0.196 0.000 2.341 115 L HA -0.063 4.274 4.340 -0.006 0.000 0.214 115 L C 2.082 179.117 176.870 0.275 0.000 1.115 115 L CA 0.373 55.404 54.840 0.319 0.000 0.820 115 L CB -0.111 42.065 42.059 0.194 0.000 0.944 115 L HN 0.243 nan 8.230 nan 0.000 0.452 116 E N 0.900 121.178 120.200 0.130 0.000 2.204 116 E HA -0.241 4.105 4.350 -0.006 0.000 0.195 116 E C 2.080 178.688 176.600 0.013 0.000 0.990 116 E CA 1.056 57.500 56.400 0.073 0.000 0.821 116 E CB -0.116 29.605 29.700 0.034 0.000 0.750 116 E HN 0.688 nan 8.360 nan 0.000 0.477 117 Q N -0.750 118.996 119.800 -0.089 0.000 2.291 117 Q HA -0.145 4.191 4.340 -0.006 0.000 0.205 117 Q C 1.286 177.076 176.000 -0.350 0.000 0.970 117 Q CA 1.067 56.699 55.803 -0.285 0.000 0.876 117 Q CB -0.595 27.853 28.738 -0.484 0.000 0.935 117 Q HN 0.299 nan 8.270 nan 0.000 0.455 118 W N 1.955 123.267 121.300 0.019 0.000 3.180 118 W HA 0.192 4.849 4.660 -0.006 0.000 0.254 118 W C 0.766 177.311 176.519 0.044 0.000 1.318 118 W CA -0.698 56.671 57.345 0.040 0.000 1.608 118 W CB 0.329 29.832 29.460 0.072 0.000 1.124 118 W HN 0.048 nan 8.180 nan 0.000 0.694 119 R N 1.113 121.713 120.500 0.167 0.000 2.490 119 R HA 0.247 4.584 4.340 -0.006 0.000 0.280 119 R C -0.122 176.222 176.300 0.073 0.000 1.077 119 R CA -0.568 55.603 56.100 0.118 0.000 1.065 119 R CB 0.637 30.983 30.300 0.076 0.000 1.003 119 R HN 0.023 nan 8.270 nan 0.000 0.470 120 c N 5.152 123.793 118.600 0.069 0.000 2.555 120 c HA 0.214 4.781 4.570 -0.006 0.000 0.385 120 c C 0.725 174.828 174.090 0.021 0.000 1.296 120 c CA -0.540 55.812 56.329 0.039 0.000 1.757 120 c CB -0.170 42.362 42.510 0.036 0.000 2.445 120 c HN 0.875 nan 8.230 nan 0.000 0.571 121 E N 2.969 123.171 120.200 0.004 0.000 2.465 121 E HA 0.099 4.445 4.350 -0.006 0.000 0.191 121 E C 0.337 176.933 176.600 -0.007 0.000 1.053 121 E CA 0.232 56.630 56.400 -0.004 0.000 0.869 121 E CB -0.087 29.603 29.700 -0.016 0.000 0.977 121 E HN 0.611 nan 8.360 nan 0.000 0.483 122 K N 2.033 122.429 120.400 -0.007 0.000 2.298 122 K HA 0.301 4.618 4.320 -0.006 0.000 0.280 122 K C -1.601 174.991 176.600 -0.014 0.000 1.032 122 K CA -1.487 54.792 56.287 -0.012 0.000 0.958 122 K CB -0.120 32.370 32.500 -0.016 0.000 0.978 122 K HN -0.029 nan 8.250 nan 0.000 0.472 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 123 P CB 0.000 31.692 31.700 -0.014 0.000 0.726